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 3i4e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSRQQQAQEL QKQWETDPRW KGIKRAFTAE DVVRLRGSIQ QEHTLAKRGA DATA SEQUENCE EKLWTLINNE PFVNALGALT GNQAMQQVKA GLKAIYLSGW QVAGDANVAG DATA SEQUENCE EMYPDQSLYP ANSVPLVVKR INNTLTRADQ IQWSEGKNPG DEGYVDFFAP DATA SEQUENCE IVADAEAGFG GVLNAFELMK AMIEAGASGV HFEDQLASVK KCGHMGGKVL DATA SEQUENCE VPTREAVAKL TAARLAADVM GTPTVLVART DAEAADLITS DIDDNDKPYL DATA SEQUENCE TGERTVEGFF RTKPGLEQAI SRGLAYAPYA DLIWCETGKP DLEYAKKFAE DATA SEQUENCE AIHKQFPGKL LSYNCSPSFN WKKNLDDATI AKFQKELGAM GYKFQFITLA DATA SEQUENCE GFHALNYSMF NLAHGYARTQ MSAFVELQQA EFAAADKGFT AVKHQREVGT DATA SEQUENCE GYFDAVTQTV ER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 S N 2.437 118.127 115.700 -0.016 0.000 2.655 2 S HA 0.560 5.023 4.470 -0.012 0.000 0.265 2 S C 1.046 175.635 174.600 -0.019 0.000 1.240 2 S CA -0.565 57.626 58.200 -0.015 0.000 0.986 2 S CB 1.704 64.896 63.200 -0.014 0.000 0.985 2 S HN 0.767 nan 8.310 nan 0.000 0.562 3 R N 0.285 120.775 120.500 -0.017 0.000 2.091 3 R HA -0.116 4.217 4.340 -0.012 0.000 0.238 3 R C 3.057 179.341 176.300 -0.027 0.000 1.136 3 R CA 1.895 57.983 56.100 -0.019 0.000 0.959 3 R CB -1.395 28.898 30.300 -0.013 0.000 0.856 3 R HN 0.885 nan 8.270 nan 0.000 0.437 4 Q N 1.291 121.077 119.800 -0.024 0.000 2.084 4 Q HA -0.226 4.107 4.340 -0.012 0.000 0.202 4 Q C 1.918 177.894 176.000 -0.039 0.000 0.978 4 Q CA 1.873 57.659 55.803 -0.029 0.000 0.844 4 Q CB -0.664 28.061 28.738 -0.021 0.000 0.898 4 Q HN 0.606 nan 8.270 nan 0.000 0.426 5 Q N -0.432 119.347 119.800 -0.035 0.000 2.079 5 Q HA -0.157 4.176 4.340 -0.012 0.000 0.200 5 Q C 2.471 178.438 176.000 -0.055 0.000 0.974 5 Q CA 1.421 57.200 55.803 -0.040 0.000 0.840 5 Q CB -0.002 28.718 28.738 -0.030 0.000 0.898 5 Q HN 0.795 nan 8.270 nan 0.000 0.430 6 Q N 0.381 120.150 119.800 -0.052 0.000 2.030 6 Q HA -0.206 4.127 4.340 -0.012 0.000 0.204 6 Q C 2.204 178.141 176.000 -0.105 0.000 0.986 6 Q CA 1.506 57.269 55.803 -0.065 0.000 0.843 6 Q CB -0.312 28.398 28.738 -0.048 0.000 0.904 6 Q HN 0.399 nan 8.270 nan 0.000 0.420 7 A N 1.002 123.760 122.820 -0.102 0.000 1.883 7 A HA -0.286 4.027 4.320 -0.012 0.000 0.217 7 A C 1.995 179.468 177.584 -0.185 0.000 1.186 7 A CA 1.751 53.702 52.037 -0.145 0.000 0.624 7 A CB -0.574 18.369 19.000 -0.094 0.000 0.822 7 A HN 0.381 nan 8.150 nan 0.000 0.444 8 Q N -1.031 118.693 119.800 -0.127 0.000 2.050 8 Q HA -0.208 4.125 4.340 -0.012 0.000 0.202 8 Q C 2.202 178.120 176.000 -0.136 0.000 0.980 8 Q CA 1.532 57.265 55.803 -0.116 0.000 0.840 8 Q CB -0.207 28.488 28.738 -0.071 0.000 0.898 8 Q HN 0.855 nan 8.270 nan 0.000 0.424 9 E N 0.524 120.650 120.200 -0.122 0.000 2.085 9 E HA -0.226 4.116 4.350 -0.012 0.000 0.194 9 E C 1.927 178.418 176.600 -0.182 0.000 0.994 9 E CA 0.847 57.179 56.400 -0.113 0.000 0.801 9 E CB 0.033 29.685 29.700 -0.081 0.000 0.743 9 E HN 0.190 nan 8.360 nan 0.000 0.453 10 L N 1.175 122.230 121.223 -0.279 0.000 2.109 10 L HA -0.134 4.199 4.340 -0.012 0.000 0.207 10 L C 2.380 178.732 176.870 -0.863 0.000 1.086 10 L CA 1.782 56.317 54.840 -0.507 0.000 0.760 10 L CB -0.676 41.070 42.059 -0.522 0.000 0.910 10 L HN 0.129 nan 8.230 nan 0.000 0.437 11 Q N -0.336 119.082 119.800 -0.636 0.000 2.079 11 Q HA -0.183 4.150 4.340 -0.012 0.000 0.200 11 Q C 2.237 178.110 176.000 -0.213 0.000 0.974 11 Q CA 1.722 57.233 55.803 -0.486 0.000 0.840 11 Q CB -0.067 28.518 28.738 -0.255 0.000 0.898 11 Q HN 0.393 nan 8.270 nan 0.000 0.430 12 K N -0.216 120.093 120.400 -0.152 0.000 2.032 12 K HA -0.252 4.061 4.320 -0.012 0.000 0.209 12 K C 2.179 178.785 176.600 0.011 0.000 1.048 12 K CA 1.655 57.915 56.287 -0.046 0.000 0.927 12 K CB -0.122 32.355 32.500 -0.039 0.000 0.712 12 K HN 0.256 nan 8.250 nan 0.000 0.441 13 Q N -0.264 119.520 119.800 -0.027 0.000 2.152 13 Q HA -0.192 4.141 4.340 -0.012 0.000 0.206 13 Q C 1.689 177.889 176.000 0.334 0.000 0.985 13 Q CA 1.888 57.758 55.803 0.111 0.000 0.863 13 Q CB -0.024 28.753 28.738 0.064 0.000 0.904 13 Q HN 0.347 nan 8.270 nan 0.000 0.422 14 W N -0.628 120.703 121.300 0.050 0.000 2.453 14 W HA 0.057 4.710 4.660 -0.013 0.000 0.289 14 W C 2.448 179.017 176.519 0.084 0.000 1.215 14 W CA 1.320 58.665 57.345 0.000 0.000 1.297 14 W CB -0.996 28.356 29.460 -0.181 0.000 1.113 14 W HN 0.429 nan 8.180 nan 0.000 0.551 15 E N -0.296 120.065 120.200 0.268 0.000 2.230 15 E HA -0.061 4.282 4.350 -0.012 0.000 0.192 15 E C 1.810 178.501 176.600 0.151 0.000 0.987 15 E CA 1.699 58.203 56.400 0.174 0.000 0.841 15 E CB -0.931 28.835 29.700 0.111 0.000 0.783 15 E HN 0.219 nan 8.360 nan 0.000 0.481 16 T N 0.220 114.868 114.554 0.156 0.000 2.953 16 T HA 0.031 4.373 4.350 -0.012 0.000 0.247 16 T C 0.751 175.530 174.700 0.133 0.000 1.029 16 T CA 0.483 62.656 62.100 0.120 0.000 1.144 16 T CB -0.100 68.823 68.868 0.093 0.000 0.870 16 T HN 0.388 nan 8.240 nan 0.000 0.446 17 D N 2.253 122.764 120.400 0.186 0.000 2.383 17 D HA 0.094 4.727 4.640 -0.012 0.000 0.252 17 D C -1.415 174.928 176.300 0.072 0.000 1.166 17 D CA -2.151 51.919 54.000 0.116 0.000 0.879 17 D CB 1.474 42.346 40.800 0.120 0.000 1.164 17 D HN 0.057 nan 8.370 nan 0.000 0.462 18 P HA -0.161 nan 4.420 nan 0.000 0.222 18 P C 1.236 178.540 177.300 0.006 0.000 1.147 18 P CA 0.547 63.682 63.100 0.059 0.000 0.790 18 P CB 0.374 32.126 31.700 0.087 0.000 0.780 19 R N 0.288 120.636 120.500 -0.253 0.000 2.133 19 R HA -0.158 4.174 4.340 -0.012 0.000 0.247 19 R C 1.431 177.243 176.300 -0.814 0.000 1.151 19 R CA 1.652 57.253 56.100 -0.832 0.000 0.971 19 R CB -1.501 27.959 30.300 -1.400 0.000 0.866 19 R HN 0.302 nan 8.270 nan 0.000 0.447 20 W N 0.807 122.031 121.300 -0.126 0.000 3.223 20 W HA 0.306 4.959 4.660 -0.013 0.000 0.389 20 W C 0.043 176.544 176.519 -0.030 0.000 1.118 20 W CA -1.051 56.227 57.345 -0.110 0.000 1.902 20 W CB 0.174 29.578 29.460 -0.093 0.000 1.094 20 W HN -0.086 nan 8.180 nan 0.000 0.666 21 K N 1.057 121.568 120.400 0.185 0.000 2.447 21 K HA 0.251 4.563 4.320 -0.012 0.000 0.281 21 K C 1.242 177.938 176.600 0.158 0.000 1.031 21 K CA 1.085 57.468 56.287 0.161 0.000 1.019 21 K CB 0.297 32.885 32.500 0.147 0.000 0.918 21 K HN 0.215 nan 8.250 nan 0.000 0.476 22 G N 4.150 113.024 108.800 0.123 0.000 2.160 22 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.251 22 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.251 22 G C -0.153 174.790 174.900 0.073 0.000 1.008 22 G CA -0.005 45.163 45.100 0.114 0.000 0.724 22 G HN 0.509 nan 8.290 nan 0.000 0.514 23 I N 0.685 121.282 120.570 0.045 0.000 2.355 23 I HA 0.560 4.723 4.170 -0.012 0.000 0.288 23 I C 0.714 176.730 176.117 -0.169 0.000 0.999 23 I CA -0.627 60.655 61.300 -0.030 0.000 1.163 23 I CB 0.955 38.996 38.000 0.069 0.000 1.316 23 I HN 0.309 nan 8.210 nan 0.000 0.454 24 K N 6.752 126.990 120.400 -0.271 0.000 2.205 24 K HA 0.552 4.865 4.320 -0.012 0.000 0.279 24 K C 0.014 176.393 176.600 -0.369 0.000 1.027 24 K CA -0.550 55.534 56.287 -0.337 0.000 0.932 24 K CB 0.694 32.910 32.500 -0.472 0.000 1.032 24 K HN 0.624 nan 8.250 nan 0.000 0.466 25 R N 1.696 121.914 120.500 -0.471 0.000 2.320 25 R HA 0.394 4.727 4.340 -0.012 0.000 0.319 25 R C 0.170 176.116 176.300 -0.591 0.000 0.969 25 R CA -0.487 55.138 56.100 -0.793 0.000 0.857 25 R CB 1.728 31.235 30.300 -1.320 0.000 1.160 25 R HN 0.804 nan 8.270 nan 0.000 0.491 26 A N 4.730 127.374 122.820 -0.293 0.000 2.190 26 A HA 0.129 4.441 4.320 -0.012 0.000 0.226 26 A C -0.260 177.393 177.584 0.114 0.000 1.402 26 A CA 0.318 52.355 52.037 0.001 0.000 1.288 26 A CB -0.886 18.223 19.000 0.181 0.000 0.833 26 A HN 0.648 nan 8.150 nan 0.000 0.564 27 F N -4.005 115.956 119.950 0.018 0.000 2.858 27 F HA 0.637 5.156 4.527 -0.012 0.000 0.319 27 F C -0.338 175.538 175.800 0.127 0.000 1.166 27 F CA -0.623 57.409 58.000 0.052 0.000 0.899 27 F CB 0.587 39.612 39.000 0.042 0.000 1.332 27 F HN -0.006 nan 8.300 nan 0.000 0.461 28 T N -1.549 113.253 114.554 0.413 0.000 2.950 28 T HA 0.683 5.026 4.350 -0.012 0.000 0.288 28 T C 0.814 175.770 174.700 0.425 0.000 1.035 28 T CA -0.245 62.066 62.100 0.352 0.000 1.028 28 T CB 1.597 70.576 68.868 0.184 0.000 1.109 28 T HN 1.311 nan 8.240 nan 0.000 0.514 29 A N 0.231 123.147 122.820 0.160 0.000 1.940 29 A HA -0.103 4.209 4.320 -0.012 0.000 0.219 29 A C 2.204 179.780 177.584 -0.012 0.000 1.176 29 A CA 1.948 53.887 52.037 -0.162 0.000 0.631 29 A CB -1.153 17.558 19.000 -0.482 0.000 0.814 29 A HN 1.019 nan 8.150 nan 0.000 0.446 30 E N -0.217 119.996 120.200 0.021 0.000 2.085 30 E HA -0.253 4.089 4.350 -0.012 0.000 0.194 30 E C 1.223 177.855 176.600 0.054 0.000 0.994 30 E CA 1.522 57.936 56.400 0.024 0.000 0.801 30 E CB -0.157 29.559 29.700 0.026 0.000 0.743 30 E HN 0.583 nan 8.360 nan 0.000 0.453 31 D N -0.056 120.410 120.400 0.110 0.000 2.097 31 D HA -0.131 4.502 4.640 -0.012 0.000 0.197 31 D C 2.114 178.458 176.300 0.074 0.000 0.984 31 D CA 0.890 54.946 54.000 0.094 0.000 0.826 31 D CB -0.271 40.613 40.800 0.140 0.000 0.973 31 D HN 0.099 nan 8.370 nan 0.000 0.460 32 V N 0.959 120.961 119.914 0.148 0.000 2.287 32 V HA -0.216 3.897 4.120 -0.012 0.000 0.248 32 V C 2.693 178.829 176.094 0.071 0.000 1.053 32 V CA 1.111 63.489 62.300 0.129 0.000 1.027 32 V CB -0.491 31.488 31.823 0.260 0.000 0.646 32 V HN 0.053 nan 8.190 nan 0.000 0.447 33 V N -0.109 119.831 119.914 0.044 0.000 2.343 33 V HA -0.271 3.842 4.120 -0.012 0.000 0.247 33 V C 2.536 178.641 176.094 0.018 0.000 1.051 33 V CA 2.338 64.648 62.300 0.017 0.000 1.036 33 V CB -0.822 30.995 31.823 -0.009 0.000 0.654 33 V HN 0.490 nan 8.190 nan 0.000 0.451 34 R N -0.184 120.326 120.500 0.017 0.000 2.127 34 R HA -0.106 4.227 4.340 -0.012 0.000 0.238 34 R C 1.874 178.179 176.300 0.008 0.000 1.134 34 R CA 1.495 57.600 56.100 0.008 0.000 0.975 34 R CB -0.125 30.177 30.300 0.004 0.000 0.865 34 R HN 0.490 nan 8.270 nan 0.000 0.447 35 L N -0.830 120.402 121.223 0.016 0.000 2.640 35 L HA 0.198 4.531 4.340 -0.012 0.000 0.230 35 L C 2.063 178.968 176.870 0.058 0.000 1.123 35 L CA -0.058 54.797 54.840 0.025 0.000 0.900 35 L CB -0.017 42.048 42.059 0.010 0.000 1.146 35 L HN 0.055 nan 8.230 nan 0.000 0.484 36 R N 0.849 121.380 120.500 0.051 0.000 2.120 36 R HA 0.040 4.372 4.340 -0.012 0.000 0.234 36 R C 1.044 177.373 176.300 0.047 0.000 1.123 36 R CA 0.769 56.902 56.100 0.055 0.000 0.975 36 R CB -0.124 30.201 30.300 0.041 0.000 0.866 36 R HN 0.432 nan 8.270 nan 0.000 0.446 37 G N -0.889 107.931 108.800 0.035 0.000 2.698 37 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.225 37 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.225 37 G C 0.383 175.293 174.900 0.017 0.000 1.345 37 G CA -0.049 45.067 45.100 0.026 0.000 0.871 37 G HN 0.280 nan 8.290 nan 0.000 0.540 38 S N -1.075 114.633 115.700 0.012 0.000 2.501 38 S HA 0.488 4.951 4.470 -0.012 0.000 0.220 38 S C 0.915 175.518 174.600 0.004 0.000 0.997 38 S CA 1.157 59.361 58.200 0.006 0.000 0.919 38 S CB 0.085 63.287 63.200 0.004 0.000 0.778 38 S HN 0.983 nan 8.310 nan 0.000 0.523 39 I N 1.227 121.801 120.570 0.007 0.000 2.571 39 I HA 0.445 4.608 4.170 -0.012 0.000 0.289 39 I C -0.142 175.977 176.117 0.004 0.000 1.115 39 I CA -0.665 60.635 61.300 0.001 0.000 1.045 39 I CB 2.036 40.034 38.000 -0.003 0.000 1.238 39 I HN 0.262 nan 8.210 nan 0.000 0.424 40 Q N 5.530 125.329 119.800 -0.002 0.000 2.288 40 Q HA 0.484 4.817 4.340 -0.012 0.000 0.254 40 Q C -0.620 175.355 176.000 -0.042 0.000 0.932 40 Q CA -0.476 55.326 55.803 -0.002 0.000 0.902 40 Q CB 0.933 29.675 28.738 0.006 0.000 1.203 40 Q HN 0.681 nan 8.270 nan 0.000 0.415 41 Q N 1.298 121.055 119.800 -0.072 0.000 2.256 41 Q HA 0.325 4.657 4.340 -0.012 0.000 0.257 41 Q C -0.658 175.073 176.000 -0.448 0.000 0.936 41 Q CA -0.737 54.950 55.803 -0.194 0.000 0.903 41 Q CB 1.642 30.292 28.738 -0.147 0.000 1.263 41 Q HN 0.726 nan 8.270 nan 0.000 0.440 42 E N 2.078 122.043 120.200 -0.391 0.000 2.331 42 E HA 0.114 4.457 4.350 -0.012 0.000 0.272 42 E C -0.508 175.753 176.600 -0.565 0.000 1.036 42 E CA -0.029 56.158 56.400 -0.354 0.000 0.864 42 E CB 0.751 30.352 29.700 -0.166 0.000 1.035 42 E HN 0.515 nan 8.360 nan 0.000 0.408 43 H N 2.387 121.454 119.070 -0.004 0.000 2.380 43 H HA 0.132 4.681 4.556 -0.013 0.000 0.231 43 H C 0.746 176.065 175.328 -0.014 0.000 1.415 43 H CA -0.272 55.773 56.048 -0.006 0.000 1.433 43 H CB 0.298 30.060 29.762 0.000 0.000 1.544 43 H HN 0.398 nan 8.280 nan 0.000 0.503 44 T N 1.415 115.985 114.554 0.027 0.000 2.564 44 T HA -0.221 4.122 4.350 -0.012 0.000 0.264 44 T C 2.324 177.012 174.700 -0.019 0.000 1.100 44 T CA 1.390 63.478 62.100 -0.021 0.000 1.171 44 T CB -0.041 68.787 68.868 -0.066 0.000 0.863 44 T HN 0.385 nan 8.240 nan 0.000 0.430 45 L N 0.280 121.496 121.223 -0.012 0.000 2.042 45 L HA -0.179 4.154 4.340 -0.012 0.000 0.210 45 L C 2.956 179.842 176.870 0.027 0.000 1.076 45 L CA 1.433 56.265 54.840 -0.013 0.000 0.749 45 L CB -0.644 41.438 42.059 0.038 0.000 0.893 45 L HN 0.329 nan 8.230 nan 0.000 0.432 46 A N -0.387 122.465 122.820 0.052 0.000 1.898 46 A HA -0.248 4.065 4.320 -0.012 0.000 0.216 46 A C 2.356 179.973 177.584 0.055 0.000 1.181 46 A CA 1.843 53.911 52.037 0.051 0.000 0.620 46 A CB -0.371 18.654 19.000 0.042 0.000 0.819 46 A HN 0.308 nan 8.150 nan 0.000 0.442 47 K N -0.461 119.975 120.400 0.059 0.000 1.973 47 K HA -0.139 4.174 4.320 -0.012 0.000 0.212 47 K C 2.364 178.982 176.600 0.031 0.000 1.047 47 K CA 1.377 57.695 56.287 0.051 0.000 0.937 47 K CB -0.225 32.305 32.500 0.049 0.000 0.721 47 K HN 0.393 nan 8.250 nan 0.000 0.440 48 R N -0.394 120.109 120.500 0.006 0.000 2.091 48 R HA -0.115 4.218 4.340 -0.012 0.000 0.238 48 R C 2.447 178.762 176.300 0.025 0.000 1.136 48 R CA 1.426 57.523 56.100 -0.006 0.000 0.959 48 R CB -0.621 29.641 30.300 -0.064 0.000 0.856 48 R HN 0.400 nan 8.270 nan 0.000 0.437 49 G N 0.966 109.788 108.800 0.036 0.000 2.418 49 G HA2 -0.238 3.714 3.960 -0.012 0.000 0.217 49 G HA3 -0.238 3.714 3.960 -0.012 0.000 0.217 49 G C 1.601 176.548 174.900 0.078 0.000 1.158 49 G CA 0.816 45.958 45.100 0.069 0.000 0.771 49 G HN 0.411 nan 8.290 nan 0.000 0.545 50 A N 1.031 123.892 122.820 0.069 0.000 1.858 50 A HA -0.038 4.275 4.320 -0.012 0.000 0.216 50 A C 2.146 179.792 177.584 0.103 0.000 1.190 50 A CA 1.980 54.064 52.037 0.079 0.000 0.617 50 A CB -0.517 18.519 19.000 0.060 0.000 0.827 50 A HN 0.433 nan 8.150 nan 0.000 0.443 51 E N -0.511 119.732 120.200 0.073 0.000 2.070 51 E HA -0.248 4.094 4.350 -0.012 0.000 0.197 51 E C 2.133 178.819 176.600 0.144 0.000 1.004 51 E CA 1.608 58.063 56.400 0.091 0.000 0.805 51 E CB -0.158 29.570 29.700 0.047 0.000 0.744 51 E HN 0.649 nan 8.360 nan 0.000 0.451 52 K N 0.688 121.153 120.400 0.108 0.000 2.032 52 K HA -0.193 4.120 4.320 -0.012 0.000 0.209 52 K C 2.220 178.890 176.600 0.117 0.000 1.048 52 K CA 0.991 57.340 56.287 0.104 0.000 0.927 52 K CB -0.126 32.429 32.500 0.092 0.000 0.712 52 K HN 0.033 nan 8.250 nan 0.000 0.441 53 L N 0.805 122.106 121.223 0.130 0.000 2.083 53 L HA -0.168 4.164 4.340 -0.012 0.000 0.209 53 L C 2.006 178.968 176.870 0.153 0.000 1.083 53 L CA 1.613 56.530 54.840 0.128 0.000 0.752 53 L CB -0.565 41.556 42.059 0.105 0.000 0.899 53 L HN 0.441 nan 8.230 nan 0.000 0.433 54 W N -0.126 121.171 121.300 -0.004 0.000 2.388 54 W HA -0.208 4.445 4.660 -0.012 0.000 0.294 54 W C 1.838 178.354 176.519 -0.006 0.000 1.212 54 W CA 1.817 59.150 57.345 -0.021 0.000 1.271 54 W CB -0.234 29.184 29.460 -0.070 0.000 1.126 54 W HN 0.188 nan 8.180 nan 0.000 0.535 55 T N 2.061 116.648 114.554 0.056 0.000 2.737 55 T HA -0.173 4.170 4.350 -0.012 0.000 0.265 55 T C 2.023 176.679 174.700 -0.074 0.000 1.038 55 T CA 1.694 63.772 62.100 -0.036 0.000 1.144 55 T CB -0.746 68.150 68.868 0.047 0.000 0.866 55 T HN 0.090 nan 8.240 nan 0.000 0.434 56 L N 0.087 121.303 121.223 -0.012 0.000 2.042 56 L HA -0.102 4.230 4.340 -0.012 0.000 0.210 56 L C 2.465 179.319 176.870 -0.025 0.000 1.076 56 L CA 1.041 55.880 54.840 -0.002 0.000 0.749 56 L CB -0.484 41.606 42.059 0.051 0.000 0.893 56 L HN 0.200 nan 8.230 nan 0.000 0.432 57 I N 0.020 120.559 120.570 -0.052 0.000 2.439 57 I HA -0.231 3.931 4.170 -0.012 0.000 0.251 57 I C 1.779 177.793 176.117 -0.171 0.000 1.139 57 I CA 1.579 62.843 61.300 -0.060 0.000 1.438 57 I CB -0.267 37.699 38.000 -0.057 0.000 1.085 57 I HN 0.208 nan 8.210 nan 0.000 0.427 58 N N -0.428 118.079 118.700 -0.321 0.000 2.412 58 N HA 0.023 4.755 4.740 -0.012 0.000 0.184 58 N C 1.041 176.450 175.510 -0.169 0.000 1.101 58 N CA 0.571 53.427 53.050 -0.324 0.000 0.881 58 N CB 0.088 38.256 38.487 -0.532 0.000 0.969 58 N HN 0.421 nan 8.380 nan 0.000 0.459 59 N N -0.878 117.752 118.700 -0.116 0.000 2.419 59 N HA 0.079 4.812 4.740 -0.012 0.000 0.216 59 N C -0.356 175.125 175.510 -0.048 0.000 1.118 59 N CA -0.079 52.929 53.050 -0.070 0.000 0.850 59 N CB 0.655 39.107 38.487 -0.058 0.000 1.292 59 N HN -0.034 nan 8.380 nan 0.000 0.467 60 E N 1.061 121.234 120.200 -0.045 0.000 2.392 60 E HA 0.112 4.454 4.350 -0.012 0.000 0.259 60 E C -1.581 175.005 176.600 -0.023 0.000 1.108 60 E CA -1.620 54.748 56.400 -0.055 0.000 0.916 60 E CB 0.483 30.133 29.700 -0.084 0.000 0.989 60 E HN 0.015 nan 8.360 nan 0.000 0.432 61 P HA -0.052 nan 4.420 nan 0.000 0.216 61 P C -0.548 176.921 177.300 0.281 0.000 1.150 61 P CA 1.314 64.463 63.100 0.081 0.000 0.837 61 P CB 0.052 31.784 31.700 0.053 0.000 0.786 62 F N -6.253 113.701 119.950 0.006 0.000 2.900 62 F HA 0.539 5.059 4.527 -0.012 0.000 0.321 62 F C -1.886 173.931 175.800 0.029 0.000 1.160 62 F CA -1.590 56.425 58.000 0.025 0.000 0.890 62 F CB 0.600 39.615 39.000 0.025 0.000 1.334 62 F HN -0.500 nan 8.300 nan 0.000 0.459 63 V N 2.445 122.461 119.914 0.171 0.000 2.555 63 V HA 0.577 4.690 4.120 -0.012 0.000 0.302 63 V C -1.089 175.058 176.094 0.089 0.000 1.038 63 V CA -0.624 61.719 62.300 0.072 0.000 0.887 63 V CB 1.701 33.650 31.823 0.210 0.000 0.991 63 V HN 0.925 nan 8.190 nan 0.000 0.434 64 N N 2.694 121.395 118.700 0.000 0.000 2.240 64 N HA 0.867 5.600 4.740 -0.012 0.000 0.302 64 N C -0.993 174.473 175.510 -0.073 0.000 1.106 64 N CA -0.525 52.500 53.050 -0.042 0.000 0.778 64 N CB 2.609 41.168 38.487 0.121 0.000 1.431 64 N HN 0.876 nan 8.380 nan 0.000 0.479 65 A N 1.039 123.790 122.820 -0.114 0.000 2.556 65 A HA 0.754 5.067 4.320 -0.012 0.000 0.294 65 A C -1.284 176.345 177.584 0.075 0.000 1.091 65 A CA -0.758 51.288 52.037 0.016 0.000 0.704 65 A CB 1.185 20.239 19.000 0.090 0.000 1.300 65 A HN 0.581 nan 8.150 nan 0.000 0.406 66 L N 0.551 121.856 121.223 0.137 0.000 2.303 66 L HA 0.692 5.024 4.340 -0.012 0.000 0.266 66 L C 0.872 177.901 176.870 0.265 0.000 1.011 66 L CA -1.094 53.845 54.840 0.166 0.000 0.818 66 L CB 1.952 44.079 42.059 0.113 0.000 1.326 66 L HN 0.889 nan 8.230 nan 0.000 0.435 67 G N 0.681 109.665 108.800 0.307 0.000 2.358 67 G HA2 0.499 4.451 3.960 -0.012 0.000 0.273 67 G HA3 0.499 4.451 3.960 -0.012 0.000 0.273 67 G C -0.469 174.548 174.900 0.195 0.000 1.215 67 G CA -0.103 45.200 45.100 0.337 0.000 0.910 67 G HN 0.672 nan 8.290 nan 0.000 0.467 68 A N 2.552 125.450 122.820 0.130 0.000 2.318 68 A HA 0.612 4.924 4.320 -0.012 0.000 0.324 68 A C 0.627 178.246 177.584 0.059 0.000 1.170 68 A CA -0.747 51.346 52.037 0.093 0.000 0.810 68 A CB 1.187 20.235 19.000 0.079 0.000 1.198 68 A HN 1.324 nan 8.150 nan 0.000 0.484 69 L N 1.030 122.294 121.223 0.068 0.000 2.858 69 L HA 0.418 4.751 4.340 -0.012 0.000 0.251 69 L C 0.576 177.464 176.870 0.030 0.000 1.149 69 L CA 0.543 55.412 54.840 0.048 0.000 0.955 69 L CB -0.095 42.014 42.059 0.083 0.000 1.289 69 L HN 0.637 nan 8.230 nan 0.000 0.542 70 T N -4.649 109.925 114.554 0.035 0.000 2.883 70 T HA 0.603 4.946 4.350 -0.012 0.000 0.296 70 T C 0.946 175.660 174.700 0.023 0.000 1.117 70 T CA -0.132 61.982 62.100 0.023 0.000 1.006 70 T CB 1.386 70.269 68.868 0.025 0.000 1.191 70 T HN 0.010 nan 8.240 nan 0.000 0.508 71 G N 0.730 109.537 108.800 0.012 0.000 2.422 71 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.218 71 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.218 71 G C 1.244 176.151 174.900 0.011 0.000 1.146 71 G CA 0.737 45.841 45.100 0.006 0.000 0.769 71 G HN 0.866 nan 8.290 nan 0.000 0.547 72 N N 0.013 118.723 118.700 0.016 0.000 2.104 72 N HA -0.144 4.589 4.740 -0.012 0.000 0.190 72 N C 2.383 177.927 175.510 0.056 0.000 1.024 72 N CA 1.042 54.109 53.050 0.029 0.000 0.853 72 N CB -0.120 38.388 38.487 0.036 0.000 1.008 72 N HN 0.422 nan 8.380 nan 0.000 0.424 73 Q N 0.482 120.318 119.800 0.060 0.000 2.050 73 Q HA -0.102 4.231 4.340 -0.012 0.000 0.202 73 Q C 2.246 178.295 176.000 0.082 0.000 0.980 73 Q CA 1.360 57.209 55.803 0.077 0.000 0.840 73 Q CB -0.130 28.654 28.738 0.076 0.000 0.898 73 Q HN 0.399 nan 8.270 nan 0.000 0.424 74 A N 0.974 123.836 122.820 0.071 0.000 1.933 74 A HA -0.197 4.115 4.320 -0.012 0.000 0.218 74 A C 2.010 179.648 177.584 0.089 0.000 1.175 74 A CA 1.340 53.423 52.037 0.077 0.000 0.628 74 A CB -0.543 18.494 19.000 0.062 0.000 0.814 74 A HN 0.401 nan 8.150 nan 0.000 0.444 75 M N -1.019 118.628 119.600 0.078 0.000 2.117 75 M HA -0.193 4.280 4.480 -0.012 0.000 0.262 75 M C 2.073 178.460 176.300 0.144 0.000 1.065 75 M CA 1.606 56.969 55.300 0.105 0.000 1.114 75 M CB -0.187 32.428 32.600 0.025 0.000 1.361 75 M HN 0.352 nan 8.290 nan 0.000 0.408 76 Q N 0.143 120.018 119.800 0.124 0.000 2.167 76 Q HA -0.168 4.165 4.340 -0.012 0.000 0.202 76 Q C 1.861 177.935 176.000 0.124 0.000 0.970 76 Q CA 1.481 57.374 55.803 0.150 0.000 0.855 76 Q CB -0.489 28.358 28.738 0.181 0.000 0.911 76 Q HN 0.686 nan 8.270 nan 0.000 0.438 77 Q N -0.159 119.703 119.800 0.103 0.000 2.124 77 Q HA -0.100 4.232 4.340 -0.012 0.000 0.202 77 Q C 2.170 178.207 176.000 0.062 0.000 0.977 77 Q CA 1.395 57.247 55.803 0.082 0.000 0.850 77 Q CB 0.086 28.876 28.738 0.087 0.000 0.901 77 Q HN 0.164 nan 8.270 nan 0.000 0.429 78 V N 0.850 120.805 119.914 0.067 0.000 2.453 78 V HA -0.206 3.907 4.120 -0.012 0.000 0.247 78 V C 1.911 177.976 176.094 -0.048 0.000 1.048 78 V CA 1.564 63.869 62.300 0.008 0.000 1.049 78 V CB -0.337 31.502 31.823 0.026 0.000 0.672 78 V HN 0.259 nan 8.190 nan 0.000 0.457 79 K N 0.603 121.019 120.400 0.027 0.000 2.148 79 K HA -0.048 4.264 4.320 -0.012 0.000 0.204 79 K C 2.116 178.730 176.600 0.023 0.000 1.050 79 K CA 1.370 57.668 56.287 0.017 0.000 0.942 79 K CB -0.309 32.259 32.500 0.114 0.000 0.724 79 K HN 0.464 nan 8.250 nan 0.000 0.446 80 A N 0.190 123.038 122.820 0.047 0.000 2.167 80 A HA 0.114 4.426 4.320 -0.012 0.000 0.214 80 A C 1.435 179.023 177.584 0.007 0.000 1.151 80 A CA 1.168 53.229 52.037 0.040 0.000 0.735 80 A CB -0.177 18.854 19.000 0.051 0.000 0.802 80 A HN 0.440 nan 8.150 nan 0.000 0.467 81 G N -1.828 106.964 108.800 -0.013 0.000 2.192 81 G HA2 -0.142 3.811 3.960 -0.012 0.000 0.193 81 G HA3 -0.142 3.811 3.960 -0.012 0.000 0.193 81 G C 0.071 174.956 174.900 -0.025 0.000 0.999 81 G CA -0.066 45.016 45.100 -0.030 0.000 0.659 81 G HN 0.343 nan 8.290 nan 0.000 0.503 82 L N 0.153 121.372 121.223 -0.007 0.000 2.452 82 L HA 0.382 4.715 4.340 -0.012 0.000 0.267 82 L C 1.662 178.540 176.870 0.014 0.000 1.188 82 L CA 0.025 54.869 54.840 0.006 0.000 0.821 82 L CB 0.699 42.776 42.059 0.031 0.000 1.102 82 L HN 0.049 nan 8.230 nan 0.000 0.470 83 K N 1.259 121.676 120.400 0.028 0.000 2.354 83 K HA 0.358 4.671 4.320 -0.012 0.000 0.194 83 K C -0.026 176.634 176.600 0.100 0.000 1.038 83 K CA 0.062 56.376 56.287 0.044 0.000 1.052 83 K CB 0.914 33.429 32.500 0.025 0.000 0.861 83 K HN 0.715 nan 8.250 nan 0.000 0.535 84 A N 0.873 123.777 122.820 0.140 0.000 2.609 84 A HA 0.663 4.975 4.320 -0.012 0.000 0.291 84 A C -1.529 176.182 177.584 0.212 0.000 1.096 84 A CA -0.751 51.410 52.037 0.207 0.000 0.684 84 A CB 1.109 20.313 19.000 0.339 0.000 1.282 84 A HN 0.061 nan 8.150 nan 0.000 0.412 85 I N 0.613 121.317 120.570 0.224 0.000 2.474 85 I HA 0.421 4.584 4.170 -0.012 0.000 0.294 85 I C -1.080 175.201 176.117 0.274 0.000 1.005 85 I CA -0.574 60.847 61.300 0.202 0.000 1.113 85 I CB 1.866 39.944 38.000 0.130 0.000 1.289 85 I HN 0.696 nan 8.210 nan 0.000 0.436 86 Y N 6.529 126.907 120.300 0.130 0.000 2.377 86 Y HA 0.614 5.157 4.550 -0.011 0.000 0.339 86 Y C -1.289 174.650 175.900 0.065 0.000 1.011 86 Y CA -0.878 57.275 58.100 0.089 0.000 1.093 86 Y CB 1.423 39.901 38.460 0.029 0.000 1.201 86 Y HN 0.421 nan 8.280 nan 0.000 0.455 87 L N 6.253 126.993 121.223 -0.805 0.000 2.324 87 L HA 0.366 4.698 4.340 -0.012 0.000 0.274 87 L C -0.272 176.138 176.870 -0.765 0.000 1.012 87 L CA -0.435 54.070 54.840 -0.557 0.000 0.859 87 L CB 0.851 42.737 42.059 -0.288 0.000 1.224 87 L HN 0.712 nan 8.230 nan 0.000 0.429 88 S N 2.222 117.668 115.700 -0.423 0.000 2.528 88 S HA 0.242 4.704 4.470 -0.012 0.000 0.277 88 S C 1.297 175.944 174.600 0.078 0.000 1.297 88 S CA 0.157 58.346 58.200 -0.020 0.000 1.052 88 S CB 1.554 64.934 63.200 0.300 0.000 0.917 88 S HN 0.794 nan 8.310 nan 0.000 0.492 89 G N 3.686 112.602 108.800 0.193 0.000 2.403 89 G HA2 -0.159 3.793 3.960 -0.012 0.000 0.216 89 G HA3 -0.159 3.793 3.960 -0.012 0.000 0.216 89 G C 1.072 176.133 174.900 0.268 0.000 1.154 89 G CA 0.281 45.517 45.100 0.226 0.000 0.784 89 G HN 0.879 nan 8.290 nan 0.000 0.538 90 W N 1.272 122.663 121.300 0.152 0.000 2.318 90 W HA -0.165 4.487 4.660 -0.012 0.000 0.313 90 W C 2.912 179.462 176.519 0.052 0.000 1.221 90 W CA 1.843 59.254 57.345 0.109 0.000 1.266 90 W CB 0.092 29.608 29.460 0.094 0.000 1.150 90 W HN 0.245 nan 8.180 nan 0.000 0.496 91 Q N -0.745 119.362 119.800 0.511 0.000 2.119 91 Q HA -0.205 4.128 4.340 -0.012 0.000 0.201 91 Q C 2.048 178.126 176.000 0.129 0.000 0.972 91 Q CA 1.963 57.997 55.803 0.385 0.000 0.847 91 Q CB -0.526 28.390 28.738 0.297 0.000 0.903 91 Q HN 0.239 nan 8.270 nan 0.000 0.433 92 V N 0.916 120.822 119.914 -0.014 0.000 2.307 92 V HA -0.256 3.857 4.120 -0.012 0.000 0.245 92 V C 2.316 178.235 176.094 -0.292 0.000 1.045 92 V CA 1.676 63.851 62.300 -0.208 0.000 1.024 92 V CB -1.061 30.530 31.823 -0.387 0.000 0.651 92 V HN 0.372 nan 8.190 nan 0.000 0.449 93 A N 0.860 123.512 122.820 -0.280 0.000 1.884 93 A HA -0.209 4.104 4.320 -0.012 0.000 0.219 93 A C 2.416 179.977 177.584 -0.039 0.000 1.197 93 A CA 2.392 54.420 52.037 -0.015 0.000 0.637 93 A CB -1.385 17.683 19.000 0.114 0.000 0.827 93 A HN 0.547 nan 8.150 nan 0.000 0.450 94 G N -2.092 106.618 108.800 -0.150 0.000 2.421 94 G HA2 0.003 3.956 3.960 -0.012 0.000 0.217 94 G HA3 0.003 3.956 3.960 -0.012 0.000 0.217 94 G C 0.908 175.813 174.900 0.009 0.000 1.143 94 G CA 1.562 46.587 45.100 -0.124 0.000 0.784 94 G HN 0.531 nan 8.290 nan 0.000 0.541 95 D N -2.453 117.965 120.400 0.030 0.000 2.557 95 D HA 0.328 4.961 4.640 -0.012 0.000 0.317 95 D C 0.898 177.200 176.300 0.003 0.000 1.403 95 D CA 0.483 54.506 54.000 0.038 0.000 0.886 95 D CB 0.187 41.054 40.800 0.112 0.000 1.363 95 D HN 0.165 nan 8.370 nan 0.000 0.458 96 A N 0.373 123.171 122.820 -0.035 0.000 2.504 96 A HA 0.257 4.570 4.320 -0.012 0.000 0.263 96 A C 0.047 177.572 177.584 -0.099 0.000 0.885 96 A CA -0.519 51.486 52.037 -0.052 0.000 1.086 96 A CB -0.654 18.325 19.000 -0.036 0.000 1.203 96 A HN 0.216 nan 8.150 nan 0.000 0.496 97 N N -1.096 117.538 118.700 -0.110 0.000 2.434 97 N HA 0.355 5.088 4.740 -0.012 0.000 0.266 97 N C 0.580 176.073 175.510 -0.028 0.000 1.223 97 N CA -0.077 52.907 53.050 -0.109 0.000 0.972 97 N CB 1.159 39.610 38.487 -0.061 0.000 1.207 97 N HN -0.040 nan 8.380 nan 0.000 0.525 98 V N -0.248 119.667 119.914 0.003 0.000 3.129 98 V HA 0.074 4.187 4.120 -0.012 0.000 0.259 98 V C 1.964 178.076 176.094 0.029 0.000 1.116 98 V CA 1.472 63.778 62.300 0.009 0.000 1.127 98 V CB -1.227 30.598 31.823 0.003 0.000 0.742 98 V HN 0.857 nan 8.190 nan 0.000 0.474 99 A N -0.012 122.850 122.820 0.070 0.000 2.015 99 A HA 0.196 4.509 4.320 -0.012 0.000 0.219 99 A C 2.063 179.657 177.584 0.016 0.000 1.163 99 A CA 1.339 53.421 52.037 0.076 0.000 0.646 99 A CB -0.794 18.314 19.000 0.180 0.000 0.806 99 A HN 1.550 nan 8.150 nan 0.000 0.448 100 G N -1.155 107.639 108.800 -0.011 0.000 2.137 100 G HA2 -0.179 3.774 3.960 -0.012 0.000 0.237 100 G HA3 -0.179 3.774 3.960 -0.012 0.000 0.237 100 G C -0.275 174.562 174.900 -0.105 0.000 1.002 100 G CA 0.351 45.424 45.100 -0.046 0.000 0.702 100 G HN 0.558 nan 8.290 nan 0.000 0.515 101 E N -0.617 119.469 120.200 -0.190 0.000 2.207 101 E HA 0.505 4.848 4.350 -0.012 0.000 0.270 101 E C 0.112 176.446 176.600 -0.442 0.000 0.927 101 E CA -1.000 55.158 56.400 -0.403 0.000 0.799 101 E CB 1.623 30.864 29.700 -0.765 0.000 1.172 101 E HN 0.329 nan 8.360 nan 0.000 0.404 102 M N 3.037 122.415 119.600 -0.370 0.000 2.105 102 M HA 0.249 4.722 4.480 -0.012 0.000 0.350 102 M C -1.640 174.480 176.300 -0.300 0.000 1.308 102 M CA 0.038 55.196 55.300 -0.237 0.000 1.108 102 M CB 0.101 32.637 32.600 -0.106 0.000 1.622 102 M HN 0.471 nan 8.290 nan 0.000 0.468 103 Y N 5.475 125.731 120.300 -0.074 0.000 2.536 103 Y HA 0.609 5.152 4.550 -0.012 0.000 0.347 103 Y C -2.078 173.690 175.900 -0.220 0.000 1.000 103 Y CA -2.137 55.910 58.100 -0.087 0.000 1.051 103 Y CB 1.731 40.185 38.460 -0.009 0.000 1.259 103 Y HN 0.569 nan 8.280 nan 0.000 0.468 104 P HA 0.021 nan 4.420 nan 0.000 0.279 104 P C -0.979 176.195 177.300 -0.211 0.000 1.282 104 P CA -0.281 62.697 63.100 -0.202 0.000 0.788 104 P CB 0.886 32.538 31.700 -0.080 0.000 1.139 105 D N 0.086 120.322 120.400 -0.273 0.000 2.517 105 D HA 0.093 4.726 4.640 -0.012 0.000 0.220 105 D C -0.218 176.040 176.300 -0.071 0.000 1.158 105 D CA 0.257 54.164 54.000 -0.156 0.000 0.992 105 D CB -0.514 40.249 40.800 -0.061 0.000 1.058 105 D HN 0.184 nan 8.370 nan 0.000 0.516 106 Q N 1.091 120.825 119.800 -0.110 0.000 2.275 106 Q HA 0.145 4.477 4.340 -0.012 0.000 0.314 106 Q C -0.393 175.470 176.000 -0.229 0.000 0.851 106 Q CA -0.412 55.306 55.803 -0.143 0.000 1.083 106 Q CB 0.532 29.201 28.738 -0.115 0.000 1.341 106 Q HN 0.192 nan 8.270 nan 0.000 0.402 107 S N 0.770 116.286 115.700 -0.306 0.000 3.524 107 S HA -0.196 4.267 4.470 -0.012 0.000 0.377 107 S C 0.756 175.161 174.600 -0.324 0.000 0.949 107 S CA 0.519 58.428 58.200 -0.485 0.000 1.264 107 S CB -1.174 61.583 63.200 -0.739 0.000 0.918 107 S HN 0.540 nan 8.310 nan 0.000 0.517 108 L N -0.700 120.291 121.223 -0.387 0.000 2.298 108 L HA 0.161 4.494 4.340 -0.012 0.000 0.209 108 L C 1.287 177.900 176.870 -0.430 0.000 1.084 108 L CA 0.330 54.857 54.840 -0.521 0.000 0.816 108 L CB -0.103 41.357 42.059 -0.997 0.000 0.967 108 L HN 0.718 nan 8.230 nan 0.000 0.460 109 Y N -0.430 119.798 120.300 -0.119 0.000 2.330 109 Y HA 0.424 4.967 4.550 -0.012 0.000 0.341 109 Y C -2.327 173.566 175.900 -0.011 0.000 1.278 109 Y CA -3.729 54.407 58.100 0.060 0.000 1.453 109 Y CB -1.433 37.121 38.460 0.156 0.000 1.342 109 Y HN -0.183 nan 8.280 nan 0.000 0.590 110 P HA 0.075 nan 4.420 nan 0.000 0.266 110 P C 0.088 177.254 177.300 -0.224 0.000 1.195 110 P CA 0.583 63.654 63.100 -0.048 0.000 0.768 110 P CB 1.052 32.761 31.700 0.015 0.000 0.838 111 A N 3.736 126.241 122.820 -0.526 0.000 2.070 111 A HA -0.197 4.116 4.320 -0.012 0.000 0.220 111 A C 1.585 178.906 177.584 -0.438 0.000 1.159 111 A CA 1.663 53.131 52.037 -0.948 0.000 0.656 111 A CB -1.046 17.496 19.000 -0.764 0.000 0.800 111 A HN 0.699 nan 8.150 nan 0.000 0.453 112 N N -0.368 118.208 118.700 -0.206 0.000 2.398 112 N HA 0.019 4.752 4.740 -0.012 0.000 0.188 112 N C 1.034 176.511 175.510 -0.055 0.000 1.122 112 N CA 1.042 54.029 53.050 -0.106 0.000 0.866 112 N CB -0.586 37.857 38.487 -0.073 0.000 0.970 112 N HN 0.233 nan 8.380 nan 0.000 0.462 113 S N 0.238 115.931 115.700 -0.012 0.000 2.368 113 S HA -0.050 4.413 4.470 -0.012 0.000 0.225 113 S C 1.919 176.473 174.600 -0.076 0.000 1.030 113 S CA 0.957 59.141 58.200 -0.027 0.000 0.999 113 S CB -0.242 62.940 63.200 -0.030 0.000 0.844 113 S HN 0.206 nan 8.310 nan 0.000 0.459 114 V N 2.581 122.470 119.914 -0.042 0.000 2.379 114 V HA -0.052 4.060 4.120 -0.012 0.000 0.245 114 V C -0.878 175.180 176.094 -0.060 0.000 1.044 114 V CA 1.501 63.763 62.300 -0.063 0.000 1.036 114 V CB -1.471 30.342 31.823 -0.017 0.000 0.664 114 V HN 0.306 nan 8.190 nan 0.000 0.453 115 P HA -0.144 nan 4.420 nan 0.000 0.216 115 P C 1.951 179.226 177.300 -0.041 0.000 1.150 115 P CA 1.266 64.337 63.100 -0.049 0.000 0.837 115 P CB -0.043 31.627 31.700 -0.050 0.000 0.786 116 L N -1.011 120.188 121.223 -0.041 0.000 2.083 116 L HA -0.121 4.212 4.340 -0.012 0.000 0.209 116 L C 2.285 179.136 176.870 -0.033 0.000 1.083 116 L CA 1.880 56.700 54.840 -0.033 0.000 0.752 116 L CB -1.493 40.547 42.059 -0.032 0.000 0.899 116 L HN -0.059 nan 8.230 nan 0.000 0.433 117 V N -1.199 118.688 119.914 -0.045 0.000 2.453 117 V HA -0.185 3.928 4.120 -0.012 0.000 0.247 117 V C 2.627 178.701 176.094 -0.032 0.000 1.048 117 V CA 0.825 63.099 62.300 -0.042 0.000 1.049 117 V CB -0.290 31.497 31.823 -0.060 0.000 0.672 117 V HN 0.161 nan 8.190 nan 0.000 0.457 118 V N 0.271 120.162 119.914 -0.038 0.000 2.392 118 V HA -0.278 3.835 4.120 -0.012 0.000 0.249 118 V C 2.552 178.642 176.094 -0.006 0.000 1.059 118 V CA 2.277 64.562 62.300 -0.025 0.000 1.051 118 V CB -0.629 31.173 31.823 -0.034 0.000 0.658 118 V HN 0.505 nan 8.190 nan 0.000 0.455 119 K N 0.331 120.725 120.400 -0.009 0.000 2.148 119 K HA -0.099 4.214 4.320 -0.012 0.000 0.204 119 K C 2.190 178.793 176.600 0.005 0.000 1.050 119 K CA 1.347 57.636 56.287 0.003 0.000 0.942 119 K CB -0.289 32.210 32.500 -0.001 0.000 0.724 119 K HN 0.355 nan 8.250 nan 0.000 0.446 120 R N -0.150 120.348 120.500 -0.003 0.000 2.070 120 R HA -0.000 4.332 4.340 -0.012 0.000 0.233 120 R C 2.358 178.656 176.300 -0.003 0.000 1.137 120 R CA 1.839 57.936 56.100 -0.004 0.000 0.945 120 R CB -0.449 29.846 30.300 -0.009 0.000 0.845 120 R HN 0.192 nan 8.270 nan 0.000 0.430 121 I N 1.203 121.773 120.570 -0.000 0.000 2.163 121 I HA -0.309 3.853 4.170 -0.012 0.000 0.243 121 I C 1.883 178.004 176.117 0.006 0.000 1.085 121 I CA 1.119 62.421 61.300 0.004 0.000 1.347 121 I CB -0.374 37.635 38.000 0.014 0.000 1.044 121 I HN 0.194 nan 8.210 nan 0.000 0.408 122 N N 1.055 119.770 118.700 0.025 0.000 2.120 122 N HA -0.157 4.575 4.740 -0.012 0.000 0.188 122 N C 1.557 177.084 175.510 0.028 0.000 1.024 122 N CA 1.229 54.311 53.050 0.054 0.000 0.852 122 N CB -0.558 37.980 38.487 0.084 0.000 1.003 122 N HN 0.346 nan 8.380 nan 0.000 0.424 123 N N 0.128 118.835 118.700 0.011 0.000 2.104 123 N HA -0.084 4.649 4.740 -0.012 0.000 0.190 123 N C 1.650 177.125 175.510 -0.058 0.000 1.024 123 N CA 1.184 54.230 53.050 -0.007 0.000 0.853 123 N CB -0.838 37.650 38.487 0.002 0.000 1.008 123 N HN 0.238 nan 8.380 nan 0.000 0.424 124 T N 1.760 116.274 114.554 -0.067 0.000 2.737 124 T HA 0.031 4.374 4.350 -0.012 0.000 0.265 124 T C 2.098 176.673 174.700 -0.208 0.000 1.038 124 T CA 0.655 62.688 62.100 -0.111 0.000 1.144 124 T CB -0.248 68.576 68.868 -0.074 0.000 0.866 124 T HN 0.123 nan 8.240 nan 0.000 0.434 125 L N 0.616 121.723 121.223 -0.193 0.000 2.017 125 L HA -0.114 4.218 4.340 -0.012 0.000 0.208 125 L C 2.951 179.519 176.870 -0.503 0.000 1.073 125 L CA 1.215 55.863 54.840 -0.321 0.000 0.745 125 L CB -1.233 40.696 42.059 -0.216 0.000 0.894 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 T N -0.736 113.630 114.554 -0.314 0.000 2.737 126 T HA -0.256 4.087 4.350 -0.012 0.000 0.269 126 T C 2.037 176.575 174.700 -0.269 0.000 1.040 126 T CA 1.696 63.680 62.100 -0.194 0.000 1.142 126 T CB -0.184 68.708 68.868 0.040 0.000 0.861 126 T HN 0.166 nan 8.240 nan 0.000 0.456 127 R N 1.210 121.532 120.500 -0.297 0.000 2.090 127 R HA 0.214 4.547 4.340 -0.012 0.000 0.228 127 R C 2.366 178.395 176.300 -0.452 0.000 1.110 127 R CA 1.424 57.305 56.100 -0.364 0.000 0.973 127 R CB -0.806 29.344 30.300 -0.251 0.000 0.869 127 R HN 0.301 nan 8.270 nan 0.000 0.440 128 A N 0.486 122.965 122.820 -0.569 0.000 1.883 128 A HA -0.228 4.084 4.320 -0.012 0.000 0.217 128 A C 1.966 179.123 177.584 -0.712 0.000 1.186 128 A CA 2.033 53.535 52.037 -0.892 0.000 0.624 128 A CB -1.014 16.965 19.000 -1.702 0.000 0.822 128 A HN 0.577 nan 8.150 nan 0.000 0.444 129 D N -1.221 118.865 120.400 -0.523 0.000 2.218 129 D HA -0.172 4.461 4.640 -0.012 0.000 0.204 129 D C 2.035 178.315 176.300 -0.034 0.000 0.976 129 D CA 1.488 55.404 54.000 -0.140 0.000 0.853 129 D CB -0.082 40.640 40.800 -0.130 0.000 0.939 129 D HN 0.628 nan 8.370 nan 0.000 0.481 130 Q N -0.408 119.273 119.800 -0.198 0.000 2.083 130 Q HA -0.026 4.306 4.340 -0.012 0.000 0.198 130 Q C 2.316 178.261 176.000 -0.092 0.000 0.969 130 Q CA 0.899 56.575 55.803 -0.212 0.000 0.838 130 Q CB 0.082 28.408 28.738 -0.687 0.000 0.900 130 Q HN 0.428 nan 8.270 nan 0.000 0.436 131 I N 0.548 121.005 120.570 -0.189 0.000 2.142 131 I HA -0.347 3.816 4.170 -0.012 0.000 0.240 131 I C 2.663 178.812 176.117 0.054 0.000 1.078 131 I CA 1.376 62.645 61.300 -0.051 0.000 1.343 131 I CB -0.311 37.615 38.000 -0.124 0.000 1.046 131 I HN 0.319 nan 8.210 nan 0.000 0.405 132 Q N 0.527 120.361 119.800 0.057 0.000 2.002 132 Q HA -0.286 4.047 4.340 -0.012 0.000 0.204 132 Q C 2.291 178.445 176.000 0.258 0.000 0.988 132 Q CA 2.215 58.113 55.803 0.159 0.000 0.843 132 Q CB -0.385 28.472 28.738 0.198 0.000 0.908 132 Q HN 0.648 nan 8.270 nan 0.000 0.420 133 W N 1.107 122.482 121.300 0.124 0.000 2.342 133 W HA -0.183 4.469 4.660 -0.013 0.000 0.297 133 W C 2.148 178.733 176.519 0.111 0.000 1.213 133 W CA 1.937 59.372 57.345 0.150 0.000 1.251 133 W CB -0.256 29.290 29.460 0.144 0.000 1.136 133 W HN 0.363 nan 8.180 nan 0.000 0.526 134 S N -0.238 115.610 115.700 0.247 0.000 2.481 134 S HA -0.128 4.335 4.470 -0.012 0.000 0.231 134 S C 1.197 175.812 174.600 0.025 0.000 0.996 134 S CA 0.994 59.274 58.200 0.134 0.000 0.942 134 S CB -0.435 62.914 63.200 0.248 0.000 0.768 134 S HN 0.383 nan 8.310 nan 0.000 0.520 135 E N 0.729 120.948 120.200 0.032 0.000 2.502 135 E HA 0.255 4.598 4.350 -0.012 0.000 0.194 135 E C 1.290 177.864 176.600 -0.043 0.000 1.062 135 E CA 0.234 56.637 56.400 0.005 0.000 0.867 135 E CB -0.112 29.608 29.700 0.034 0.000 0.888 135 E HN 0.739 nan 8.360 nan 0.000 0.510 136 G N 1.830 110.555 108.800 -0.126 0.000 2.194 136 G HA2 -0.283 3.669 3.960 -0.012 0.000 0.236 136 G HA3 -0.283 3.669 3.960 -0.012 0.000 0.236 136 G C 0.134 174.926 174.900 -0.179 0.000 0.987 136 G CA -0.190 44.793 45.100 -0.195 0.000 0.635 136 G HN 0.164 nan 8.290 nan 0.000 0.520 137 K N 1.371 121.741 120.400 -0.049 0.000 2.368 137 K HA 0.415 4.727 4.320 -0.012 0.000 0.282 137 K C 0.097 176.727 176.600 0.050 0.000 1.035 137 K CA -0.103 56.228 56.287 0.074 0.000 0.973 137 K CB 0.424 33.073 32.500 0.249 0.000 0.957 137 K HN 0.244 nan 8.250 nan 0.000 0.474 138 N N 2.499 121.160 118.700 -0.064 0.000 2.402 138 N HA 0.371 5.104 4.740 -0.012 0.000 0.294 138 N C -2.736 172.390 175.510 -0.640 0.000 1.203 138 N CA -1.994 50.929 53.050 -0.212 0.000 0.838 138 N CB 1.483 39.870 38.487 -0.167 0.000 1.306 138 N HN 0.198 nan 8.380 nan 0.000 0.510 139 P HA 0.073 nan 4.420 nan 0.000 0.264 139 P C 0.471 177.576 177.300 -0.327 0.000 1.193 139 P CA 0.693 63.269 63.100 -0.873 0.000 0.763 139 P CB 0.146 31.624 31.700 -0.369 0.000 0.810 140 G N 1.539 110.239 108.800 -0.167 0.000 2.212 140 G HA2 -0.167 3.785 3.960 -0.012 0.000 0.255 140 G HA3 -0.167 3.785 3.960 -0.012 0.000 0.255 140 G C -0.376 174.510 174.900 -0.022 0.000 1.062 140 G CA -0.413 44.662 45.100 -0.041 0.000 0.815 140 G HN 0.459 nan 8.290 nan 0.000 0.497 141 D N -0.117 120.289 120.400 0.010 0.000 2.385 141 D HA 0.599 5.232 4.640 -0.012 0.000 0.254 141 D C 0.707 177.057 176.300 0.083 0.000 1.053 141 D CA 0.423 54.450 54.000 0.045 0.000 0.992 141 D CB 0.616 41.452 40.800 0.059 0.000 1.145 141 D HN 0.552 nan 8.370 nan 0.000 0.523 142 E N -0.281 119.955 120.200 0.060 0.000 1.985 142 E HA 0.462 4.804 4.350 -0.012 0.000 0.268 142 E C 1.069 177.708 176.600 0.066 0.000 1.219 142 E CA 0.016 56.448 56.400 0.054 0.000 0.942 142 E CB -0.534 29.187 29.700 0.034 0.000 1.045 142 E HN 0.718 nan 8.360 nan 0.000 0.413 143 G N 1.384 110.229 108.800 0.075 0.000 2.229 143 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.189 143 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.189 143 G C 0.315 175.251 174.900 0.061 0.000 1.000 143 G CA -0.144 44.988 45.100 0.053 0.000 0.663 143 G HN 1.041 nan 8.290 nan 0.000 0.493 144 Y N 2.485 122.789 120.300 0.007 0.000 2.770 144 Y HA 0.370 4.912 4.550 -0.012 0.000 0.342 144 Y C 0.659 176.538 175.900 -0.034 0.000 1.221 144 Y CA 0.244 58.356 58.100 0.020 0.000 1.560 144 Y CB 0.445 38.938 38.460 0.054 0.000 1.213 144 Y HN 0.145 nan 8.280 nan 0.000 0.525 145 V N 6.724 126.271 119.914 -0.612 0.000 2.498 145 V HA 0.044 4.157 4.120 -0.012 0.000 0.279 145 V C -0.080 175.540 176.094 -0.790 0.000 1.048 145 V CA -0.712 61.173 62.300 -0.691 0.000 0.967 145 V CB 1.327 32.533 31.823 -1.028 0.000 0.988 145 V HN 0.674 nan 8.190 nan 0.000 0.473 146 D N 3.412 123.573 120.400 -0.397 0.000 2.453 146 D HA 0.224 4.857 4.640 -0.012 0.000 0.223 146 D C 0.557 176.743 176.300 -0.190 0.000 1.183 146 D CA -0.174 53.751 54.000 -0.125 0.000 0.933 146 D CB 0.278 41.120 40.800 0.071 0.000 1.038 146 D HN 0.375 nan 8.370 nan 0.000 0.513 147 F N 1.752 121.596 119.950 -0.176 0.000 2.502 147 F HA 0.083 4.605 4.527 -0.010 0.000 0.298 147 F C 1.147 176.789 175.800 -0.264 0.000 1.111 147 F CA 0.315 58.152 58.000 -0.272 0.000 1.445 147 F CB -0.233 38.514 39.000 -0.422 0.000 1.081 147 F HN 0.338 nan 8.300 nan 0.000 0.558 148 F N 1.038 121.071 119.950 0.138 0.000 2.651 148 F HA 0.295 4.814 4.527 -0.013 0.000 0.369 148 F C 1.010 176.853 175.800 0.072 0.000 1.187 148 F CA -0.739 57.317 58.000 0.093 0.000 1.335 148 F CB -1.188 37.854 39.000 0.071 0.000 1.707 148 F HN -0.177 nan 8.300 nan 0.000 0.637 149 A N 1.926 124.851 122.820 0.174 0.000 2.445 149 A HA 0.430 4.743 4.320 -0.012 0.000 0.242 149 A C -2.195 175.481 177.584 0.153 0.000 1.075 149 A CA -1.360 50.761 52.037 0.141 0.000 0.777 149 A CB -0.159 18.903 19.000 0.103 0.000 1.013 149 A HN 0.174 nan 8.150 nan 0.000 0.493 150 P HA 0.379 nan 4.420 nan 0.000 0.275 150 P C -0.832 176.540 177.300 0.120 0.000 1.228 150 P CA 0.089 63.263 63.100 0.124 0.000 0.786 150 P CB 0.474 32.241 31.700 0.112 0.000 0.927 151 I N 1.827 122.449 120.570 0.088 0.000 2.377 151 I HA 0.277 4.439 4.170 -0.012 0.000 0.293 151 I C -0.265 175.868 176.117 0.027 0.000 0.987 151 I CA -1.024 60.316 61.300 0.067 0.000 1.185 151 I CB 1.665 39.688 38.000 0.038 0.000 1.341 151 I HN -0.034 nan 8.210 nan 0.000 0.455 152 V N 5.851 125.784 119.914 0.032 0.000 2.347 152 V HA 0.634 4.747 4.120 -0.012 0.000 0.280 152 V C 0.369 176.429 176.094 -0.056 0.000 1.021 152 V CA -0.463 61.821 62.300 -0.028 0.000 0.847 152 V CB 1.097 32.830 31.823 -0.151 0.000 0.990 152 V HN 0.840 nan 8.190 nan 0.000 0.444 153 A N 3.273 126.025 122.820 -0.114 0.000 2.320 153 A HA 0.668 4.981 4.320 -0.012 0.000 0.334 153 A C -0.435 176.925 177.584 -0.375 0.000 1.147 153 A CA -0.559 51.340 52.037 -0.229 0.000 0.820 153 A CB 1.097 19.996 19.000 -0.169 0.000 1.218 153 A HN 0.726 nan 8.150 nan 0.000 0.482 154 D N 1.677 121.831 120.400 -0.409 0.000 2.316 154 D HA 0.459 5.091 4.640 -0.012 0.000 0.245 154 D C 0.545 176.610 176.300 -0.390 0.000 1.171 154 D CA 0.376 54.043 54.000 -0.555 0.000 0.856 154 D CB 1.399 42.164 40.800 -0.058 0.000 1.090 154 D HN 0.454 nan 8.370 nan 0.000 0.476 155 A N 4.435 126.890 122.820 -0.609 0.000 2.465 155 A HA 0.149 4.462 4.320 -0.012 0.000 0.255 155 A C 1.123 178.494 177.584 -0.354 0.000 1.274 155 A CA -0.065 51.656 52.037 -0.527 0.000 0.920 155 A CB -0.057 18.194 19.000 -1.249 0.000 1.033 155 A HN 0.683 nan 8.150 nan 0.000 0.516 156 E N -0.917 119.156 120.200 -0.211 0.000 3.357 156 E HA -0.350 3.993 4.350 -0.012 0.000 0.416 156 E C 1.015 177.519 176.600 -0.159 0.000 1.565 156 E CA 1.733 58.033 56.400 -0.166 0.000 1.422 156 E CB -1.582 27.898 29.700 -0.366 0.000 1.536 156 E HN 0.989 nan 8.360 nan 0.000 0.459 157 A N 0.730 123.420 122.820 -0.216 0.000 2.594 157 A HA 0.531 4.844 4.320 -0.012 0.000 0.287 157 A C 1.224 178.834 177.584 0.043 0.000 1.227 157 A CA 1.392 53.396 52.037 -0.056 0.000 0.952 157 A CB 0.353 19.287 19.000 -0.109 0.000 1.161 157 A HN 1.231 nan 8.150 nan 0.000 0.524 158 G N -1.366 107.476 108.800 0.069 0.000 2.179 158 G HA2 -0.263 3.689 3.960 -0.012 0.000 0.260 158 G HA3 -0.263 3.689 3.960 -0.012 0.000 0.260 158 G C 0.398 175.474 174.900 0.294 0.000 0.977 158 G CA -0.064 45.214 45.100 0.296 0.000 0.641 158 G HN 1.059 nan 8.290 nan 0.000 0.533 159 F N -1.278 118.666 119.950 -0.009 0.000 3.039 159 F HA 0.056 4.577 4.527 -0.011 0.000 0.287 159 F C 1.686 177.473 175.800 -0.021 0.000 0.956 159 F CA 2.178 60.148 58.000 -0.050 0.000 0.971 159 F CB -1.321 37.635 39.000 -0.074 0.000 0.943 159 F HN 1.775 nan 8.300 nan 0.000 0.766 160 G N -1.072 107.773 108.800 0.076 0.000 2.181 160 G HA2 0.438 4.391 3.960 -0.012 0.000 0.098 160 G HA3 0.438 4.391 3.960 -0.012 0.000 0.098 160 G C 0.172 175.096 174.900 0.040 0.000 1.237 160 G CA -0.093 45.040 45.100 0.055 0.000 1.238 160 G HN 0.943 nan 8.290 nan 0.000 0.468 161 G N -1.014 107.810 108.800 0.041 0.000 2.753 161 G HA2 0.671 4.624 3.960 -0.012 0.000 0.285 161 G HA3 0.671 4.624 3.960 -0.012 0.000 0.285 161 G C 1.593 176.510 174.900 0.028 0.000 1.344 161 G CA 1.193 46.306 45.100 0.021 0.000 1.050 161 G HN 1.854 nan 8.290 nan 0.000 0.532 162 V N -1.112 118.801 119.914 -0.002 0.000 2.317 162 V HA -0.220 3.893 4.120 -0.012 0.000 0.251 162 V C 2.542 178.653 176.094 0.030 0.000 1.065 162 V CA 1.993 64.285 62.300 -0.013 0.000 1.049 162 V CB -1.049 30.742 31.823 -0.053 0.000 0.651 162 V HN 0.516 nan 8.190 nan 0.000 0.450 163 L N 0.378 121.610 121.223 0.015 0.000 2.141 163 L HA -0.107 4.226 4.340 -0.012 0.000 0.209 163 L C 2.558 179.515 176.870 0.145 0.000 1.094 163 L CA 2.197 57.063 54.840 0.043 0.000 0.763 163 L CB -0.844 41.204 42.059 -0.017 0.000 0.908 163 L HN 0.440 nan 8.230 nan 0.000 0.437 164 N N 0.201 118.974 118.700 0.120 0.000 2.142 164 N HA -0.132 4.601 4.740 -0.012 0.000 0.186 164 N C 1.966 177.597 175.510 0.202 0.000 1.023 164 N CA 1.270 54.408 53.050 0.147 0.000 0.852 164 N CB -0.167 38.407 38.487 0.145 0.000 0.998 164 N HN 0.278 nan 8.380 nan 0.000 0.424 165 A N 0.507 123.456 122.820 0.214 0.000 1.898 165 A HA -0.132 4.181 4.320 -0.012 0.000 0.216 165 A C 1.984 179.705 177.584 0.228 0.000 1.181 165 A CA 0.932 53.142 52.037 0.289 0.000 0.620 165 A CB -0.972 18.111 19.000 0.138 0.000 0.819 165 A HN 0.370 nan 8.150 nan 0.000 0.442 166 F N 0.975 120.933 119.950 0.015 0.000 2.065 166 F HA -0.218 4.302 4.527 -0.012 0.000 0.298 166 F C 2.302 178.116 175.800 0.023 0.000 1.112 166 F CA 2.360 60.351 58.000 -0.014 0.000 1.212 166 F CB -0.038 38.934 39.000 -0.046 0.000 0.975 166 F HN 0.218 nan 8.300 nan 0.000 0.476 167 E N 0.093 120.394 120.200 0.167 0.000 2.152 167 E HA -0.157 4.185 4.350 -0.012 0.000 0.192 167 E C 2.177 178.773 176.600 -0.006 0.000 0.983 167 E CA 0.909 57.336 56.400 0.045 0.000 0.818 167 E CB -0.673 29.096 29.700 0.115 0.000 0.758 167 E HN 0.416 nan 8.360 nan 0.000 0.467 168 L N 0.532 121.796 121.223 0.068 0.000 2.027 168 L HA -0.096 4.237 4.340 -0.012 0.000 0.206 168 L C 2.358 179.255 176.870 0.045 0.000 1.074 168 L CA 1.557 56.434 54.840 0.063 0.000 0.745 168 L CB -0.666 41.479 42.059 0.143 0.000 0.898 168 L HN 0.066 nan 8.230 nan 0.000 0.433 169 M N -0.263 119.406 119.600 0.114 0.000 2.144 169 M HA -0.255 4.217 4.480 -0.012 0.000 0.260 169 M C 2.152 178.401 176.300 -0.084 0.000 1.067 169 M CA 1.882 57.226 55.300 0.074 0.000 1.095 169 M CB -0.351 32.296 32.600 0.078 0.000 1.365 169 M HN 0.171 nan 8.290 nan 0.000 0.406 170 K N -0.688 119.596 120.400 -0.194 0.000 2.097 170 K HA -0.027 4.285 4.320 -0.012 0.000 0.205 170 K C 1.959 178.459 176.600 -0.165 0.000 1.050 170 K CA 1.296 57.443 56.287 -0.233 0.000 0.938 170 K CB -0.362 31.956 32.500 -0.302 0.000 0.718 170 K HN 0.465 nan 8.250 nan 0.000 0.442 171 A N 0.959 123.713 122.820 -0.110 0.000 1.930 171 A HA -0.151 4.161 4.320 -0.012 0.000 0.217 171 A C 2.053 179.587 177.584 -0.083 0.000 1.175 171 A CA 1.231 53.216 52.037 -0.085 0.000 0.627 171 A CB -0.307 18.656 19.000 -0.062 0.000 0.815 171 A HN 0.106 nan 8.150 nan 0.000 0.443 172 M N -0.268 119.289 119.600 -0.072 0.000 2.067 172 M HA -0.097 4.376 4.480 -0.012 0.000 0.260 172 M C 2.215 178.471 176.300 -0.074 0.000 1.069 172 M CA 1.473 56.736 55.300 -0.062 0.000 1.117 172 M CB -1.337 31.237 32.600 -0.044 0.000 1.334 172 M HN 0.420 nan 8.290 nan 0.000 0.407 173 I N -0.221 120.287 120.570 -0.104 0.000 2.163 173 I HA -0.314 3.848 4.170 -0.012 0.000 0.243 173 I C 2.476 178.465 176.117 -0.212 0.000 1.085 173 I CA 1.489 62.702 61.300 -0.144 0.000 1.347 173 I CB -0.487 37.399 38.000 -0.191 0.000 1.044 173 I HN 0.424 nan 8.210 nan 0.000 0.408 174 E N 0.855 120.898 120.200 -0.261 0.000 2.153 174 E HA -0.215 4.127 4.350 -0.012 0.000 0.194 174 E C 2.211 178.772 176.600 -0.065 0.000 0.988 174 E CA 1.095 57.362 56.400 -0.222 0.000 0.811 174 E CB 0.010 29.613 29.700 -0.162 0.000 0.746 174 E HN 0.518 nan 8.360 nan 0.000 0.466 175 A N -0.004 122.783 122.820 -0.056 0.000 2.014 175 A HA 0.116 4.428 4.320 -0.012 0.000 0.218 175 A C 1.654 179.241 177.584 0.004 0.000 1.163 175 A CA 1.192 53.218 52.037 -0.019 0.000 0.652 175 A CB -0.213 18.770 19.000 -0.028 0.000 0.808 175 A HN 0.433 nan 8.150 nan 0.000 0.449 176 G N -2.148 106.650 108.800 -0.003 0.000 2.181 176 G HA2 0.262 4.215 3.960 -0.012 0.000 0.152 176 G HA3 0.262 4.215 3.960 -0.012 0.000 0.152 176 G C 0.146 175.064 174.900 0.028 0.000 1.026 176 G CA 0.075 45.191 45.100 0.027 0.000 0.699 176 G HN 1.389 nan 8.290 nan 0.000 0.497 177 A N -0.163 122.660 122.820 0.005 0.000 2.371 177 A HA 0.821 5.134 4.320 -0.012 0.000 0.257 177 A C 1.354 178.951 177.584 0.022 0.000 1.089 177 A CA 0.905 52.946 52.037 0.006 0.000 0.794 177 A CB 0.784 19.773 19.000 -0.020 0.000 1.029 177 A HN 0.900 nan 8.150 nan 0.000 0.488 178 S N 0.742 116.460 115.700 0.030 0.000 2.468 178 S HA 0.306 4.769 4.470 -0.012 0.000 0.226 178 S C 0.958 175.580 174.600 0.037 0.000 1.051 178 S CA 0.614 58.840 58.200 0.043 0.000 0.943 178 S CB 0.230 63.463 63.200 0.056 0.000 0.810 178 S HN 1.179 nan 8.310 nan 0.000 0.509 179 G N 0.670 109.475 108.800 0.008 0.000 2.533 179 G HA2 0.629 4.582 3.960 -0.012 0.000 0.304 179 G HA3 0.629 4.582 3.960 -0.012 0.000 0.304 179 G C -1.642 173.266 174.900 0.013 0.000 1.263 179 G CA -0.483 44.620 45.100 0.005 0.000 0.964 179 G HN 0.127 nan 8.290 nan 0.000 0.479 180 V N 1.376 121.332 119.914 0.071 0.000 2.777 180 V HA 0.474 4.587 4.120 -0.012 0.000 0.306 180 V C -0.873 175.324 176.094 0.172 0.000 1.112 180 V CA -0.972 61.355 62.300 0.045 0.000 0.917 180 V CB 1.823 33.699 31.823 0.089 0.000 1.018 180 V HN 1.191 nan 8.190 nan 0.000 0.426 181 H N 2.152 121.279 119.070 0.096 0.000 2.573 181 H HA 0.861 5.410 4.556 -0.012 0.000 0.351 181 H C -1.845 173.477 175.328 -0.009 0.000 1.163 181 H CA -1.329 54.847 56.048 0.213 0.000 1.205 181 H CB 1.572 31.562 29.762 0.381 0.000 1.605 181 H HN 0.355 nan 8.280 nan 0.000 0.525 182 F N 0.720 120.822 119.950 0.252 0.000 2.547 182 F HA 0.269 4.789 4.527 -0.012 0.000 0.316 182 F C 0.059 175.888 175.800 0.049 0.000 1.121 182 F CA -0.896 57.168 58.000 0.106 0.000 0.911 182 F CB 2.125 41.129 39.000 0.007 0.000 1.179 182 F HN 0.830 nan 8.300 nan 0.000 0.443 183 E N 0.680 120.963 120.200 0.138 0.000 2.239 183 E HA 0.354 4.697 4.350 -0.012 0.000 0.261 183 E C -0.808 175.761 176.600 -0.052 0.000 1.016 183 E CA -0.655 55.733 56.400 -0.020 0.000 0.882 183 E CB 1.570 31.216 29.700 -0.090 0.000 1.190 183 E HN 0.582 nan 8.360 nan 0.000 0.415 184 D N -0.245 120.107 120.400 -0.080 0.000 2.424 184 D HA -0.017 4.615 4.640 -0.012 0.000 0.220 184 D C 0.065 176.333 176.300 -0.054 0.000 1.150 184 D CA -0.229 53.737 54.000 -0.057 0.000 0.831 184 D CB -0.048 40.769 40.800 0.028 0.000 0.981 184 D HN 0.509 nan 8.370 nan 0.000 0.500 185 Q N -0.099 119.652 119.800 -0.082 0.000 2.205 185 Q HA 0.413 4.746 4.340 -0.012 0.000 0.249 185 Q C -0.561 175.372 176.000 -0.111 0.000 0.948 185 Q CA -0.967 54.776 55.803 -0.101 0.000 0.895 185 Q CB 1.729 30.401 28.738 -0.110 0.000 1.249 185 Q HN 0.094 nan 8.270 nan 0.000 0.458 186 L N 2.583 123.729 121.223 -0.128 0.000 2.288 186 L HA 0.296 4.629 4.340 -0.012 0.000 0.283 186 L C 0.818 177.609 176.870 -0.132 0.000 1.072 186 L CA -0.311 54.452 54.840 -0.129 0.000 0.862 186 L CB 0.744 42.730 42.059 -0.122 0.000 1.245 186 L HN 1.040 nan 8.230 nan 0.000 0.432 187 A N 1.671 124.408 122.820 -0.138 0.000 1.933 187 A HA -0.170 4.143 4.320 -0.012 0.000 0.218 187 A C 2.289 179.807 177.584 -0.111 0.000 1.175 187 A CA 1.769 53.732 52.037 -0.123 0.000 0.628 187 A CB -0.310 18.605 19.000 -0.140 0.000 0.814 187 A HN 0.754 nan 8.150 nan 0.000 0.444 188 S N -0.826 114.799 115.700 -0.126 0.000 2.537 188 S HA 0.017 4.480 4.470 -0.012 0.000 0.240 188 S C 0.561 175.134 174.600 -0.045 0.000 0.981 188 S CA 1.171 59.312 58.200 -0.098 0.000 0.948 188 S CB -0.378 62.760 63.200 -0.104 0.000 0.759 188 S HN 0.448 nan 8.310 nan 0.000 0.531 189 V N 0.975 120.869 119.914 -0.033 0.000 2.711 189 V HA 0.361 4.474 4.120 -0.012 0.000 0.335 189 V C -0.008 176.105 176.094 0.032 0.000 1.235 189 V CA -0.846 61.477 62.300 0.037 0.000 1.250 189 V CB -0.058 31.828 31.823 0.105 0.000 1.469 189 V HN 0.348 nan 8.190 nan 0.000 0.646 190 K N 2.341 122.741 120.400 0.000 0.000 2.416 190 K HA 0.448 4.761 4.320 -0.012 0.000 0.283 190 K C 0.544 177.172 176.600 0.046 0.000 1.037 190 K CA 0.170 56.456 56.287 -0.003 0.000 0.995 190 K CB 0.478 32.968 32.500 -0.017 0.000 0.938 190 K HN 0.474 nan 8.250 nan 0.000 0.475 191 K N 4.027 124.462 120.400 0.059 0.000 2.383 191 K HA 0.145 4.458 4.320 -0.012 0.000 0.286 191 K C 0.236 176.863 176.600 0.046 0.000 1.051 191 K CA -0.144 56.196 56.287 0.087 0.000 0.974 191 K CB -0.970 31.595 32.500 0.108 0.000 0.968 191 K HN 0.823 nan 8.250 nan 0.000 0.475 192 C N 0.372 119.699 119.300 0.045 0.000 2.517 192 C HA 0.967 5.419 4.460 -0.012 0.000 0.357 192 C C 1.405 176.421 174.990 0.042 0.000 1.485 192 C CA -0.014 59.028 59.018 0.039 0.000 2.148 192 C CB 0.043 27.805 27.740 0.036 0.000 2.019 192 C HN 2.099 nan 8.230 nan 0.000 0.576 193 G N -0.056 108.779 108.800 0.059 0.000 2.741 193 G HA2 -0.110 3.842 3.960 -0.012 0.000 0.222 193 G HA3 -0.110 3.842 3.960 -0.012 0.000 0.222 193 G C 0.262 175.232 174.900 0.116 0.000 1.364 193 G CA 0.744 45.905 45.100 0.102 0.000 0.866 193 G HN 1.810 nan 8.290 nan 0.000 0.555 194 H N -0.568 118.511 119.070 0.014 0.000 2.470 194 H HA 0.178 4.727 4.556 -0.012 0.000 0.289 194 H C 1.716 177.053 175.328 0.016 0.000 1.033 194 H CA 1.320 57.376 56.048 0.013 0.000 1.331 194 H CB -0.029 29.740 29.762 0.011 0.000 1.414 194 H HN 0.452 nan 8.280 nan 0.000 0.545 195 M N 1.896 121.203 119.600 -0.489 0.000 3.266 195 M HA 0.381 4.853 4.480 -0.012 0.000 0.260 195 M C 0.107 176.334 176.300 -0.123 0.000 1.319 195 M CA -0.088 55.009 55.300 -0.338 0.000 1.412 195 M CB 1.400 33.746 32.600 -0.423 0.000 1.113 195 M HN 0.461 nan 8.290 nan 0.000 0.588 196 G N -0.386 108.379 108.800 -0.058 0.000 3.111 196 G HA2 0.829 4.782 3.960 -0.012 0.000 0.158 196 G HA3 0.829 4.782 3.960 -0.012 0.000 0.158 196 G C -0.261 174.636 174.900 -0.005 0.000 1.161 196 G CA 0.074 45.170 45.100 -0.006 0.000 1.025 196 G HN 0.714 nan 8.290 nan 0.000 0.619 197 G N -0.700 108.100 108.800 -0.001 0.000 2.500 197 G HA2 0.011 3.964 3.960 -0.012 0.000 0.209 197 G HA3 0.011 3.964 3.960 -0.012 0.000 0.209 197 G C -0.387 174.494 174.900 -0.032 0.000 1.283 197 G CA -0.025 45.066 45.100 -0.014 0.000 0.960 197 G HN 0.666 nan 8.290 nan 0.000 0.528 198 K N -0.864 119.507 120.400 -0.049 0.000 2.180 198 K HA 0.524 4.837 4.320 -0.012 0.000 0.251 198 K C -0.260 176.275 176.600 -0.109 0.000 1.014 198 K CA -0.171 56.070 56.287 -0.076 0.000 0.913 198 K CB 1.268 33.721 32.500 -0.079 0.000 1.008 198 K HN 0.490 nan 8.250 nan 0.000 0.490 199 V N 3.475 123.296 119.914 -0.155 0.000 2.447 199 V HA 0.232 4.345 4.120 -0.012 0.000 0.292 199 V C -0.210 175.763 176.094 -0.201 0.000 1.021 199 V CA -0.824 61.331 62.300 -0.242 0.000 0.850 199 V CB 1.080 32.634 31.823 -0.448 0.000 1.005 199 V HN 0.577 nan 8.190 nan 0.000 0.426 200 L N 4.791 125.924 121.223 -0.150 0.000 2.436 200 L HA 0.530 4.862 4.340 -0.012 0.000 0.265 200 L C 0.383 177.197 176.870 -0.094 0.000 1.168 200 L CA -0.381 54.401 54.840 -0.097 0.000 0.815 200 L CB 1.325 43.350 42.059 -0.058 0.000 1.109 200 L HN 0.629 nan 8.230 nan 0.000 0.462 201 V N -0.043 119.838 119.914 -0.055 0.000 2.966 201 V HA 0.552 4.665 4.120 -0.012 0.000 0.317 201 V C -2.454 173.640 176.094 0.000 0.000 1.070 201 V CA -2.522 59.757 62.300 -0.034 0.000 1.008 201 V CB 0.947 32.750 31.823 -0.033 0.000 1.070 201 V HN 0.529 nan 8.190 nan 0.000 0.457 202 P HA 0.164 nan 4.420 nan 0.000 0.265 202 P C 1.055 178.383 177.300 0.047 0.000 1.193 202 P CA 0.361 63.469 63.100 0.015 0.000 0.765 202 P CB 0.406 32.108 31.700 0.003 0.000 0.823 203 T N 2.481 117.077 114.554 0.070 0.000 2.668 203 T HA -0.298 4.045 4.350 -0.012 0.000 0.265 203 T C 1.729 176.493 174.700 0.107 0.000 1.041 203 T CA 1.762 63.940 62.100 0.129 0.000 1.160 203 T CB -0.440 68.464 68.868 0.061 0.000 0.857 203 T HN 0.509 nan 8.240 nan 0.000 0.455 204 R N 0.739 121.266 120.500 0.044 0.000 2.103 204 R HA -0.161 4.172 4.340 -0.012 0.000 0.242 204 R C 2.309 178.598 176.300 -0.020 0.000 1.142 204 R CA 1.950 58.055 56.100 0.008 0.000 0.960 204 R CB -0.132 30.170 30.300 0.004 0.000 0.858 204 R HN 0.574 nan 8.270 nan 0.000 0.439 205 E N -0.511 119.683 120.200 -0.011 0.000 2.076 205 E HA -0.088 4.255 4.350 -0.012 0.000 0.190 205 E C 1.971 178.533 176.600 -0.064 0.000 0.979 205 E CA 0.800 57.180 56.400 -0.034 0.000 0.807 205 E CB -0.062 29.626 29.700 -0.021 0.000 0.761 205 E HN 0.439 nan 8.360 nan 0.000 0.454 206 A N 1.092 123.884 122.820 -0.046 0.000 1.940 206 A HA -0.153 4.160 4.320 -0.012 0.000 0.219 206 A C 2.440 179.880 177.584 -0.240 0.000 1.176 206 A CA 1.156 53.106 52.037 -0.143 0.000 0.631 206 A CB -0.562 18.350 19.000 -0.147 0.000 0.814 206 A HN 0.113 nan 8.150 nan 0.000 0.446 207 V N -0.466 119.346 119.914 -0.171 0.000 2.453 207 V HA -0.162 3.950 4.120 -0.012 0.000 0.247 207 V C 2.993 178.890 176.094 -0.327 0.000 1.048 207 V CA 1.585 63.690 62.300 -0.326 0.000 1.049 207 V CB -1.013 30.585 31.823 -0.375 0.000 0.672 207 V HN 0.611 nan 8.190 nan 0.000 0.457 208 A N -0.206 122.493 122.820 -0.203 0.000 1.933 208 A HA -0.195 4.117 4.320 -0.012 0.000 0.218 208 A C 2.312 179.799 177.584 -0.160 0.000 1.175 208 A CA 1.568 53.516 52.037 -0.149 0.000 0.628 208 A CB -0.346 18.597 19.000 -0.095 0.000 0.814 208 A HN 0.424 nan 8.150 nan 0.000 0.444 209 K N -0.216 120.071 120.400 -0.187 0.000 2.025 209 K HA -0.026 4.287 4.320 -0.012 0.000 0.207 209 K C 1.948 178.320 176.600 -0.380 0.000 1.049 209 K CA 1.183 57.323 56.287 -0.244 0.000 0.933 209 K CB -0.634 31.739 32.500 -0.211 0.000 0.714 209 K HN 0.540 nan 8.250 nan 0.000 0.438 210 L N 0.798 121.814 121.223 -0.345 0.000 2.046 210 L HA -0.171 4.162 4.340 -0.012 0.000 0.208 210 L C 2.507 179.274 176.870 -0.171 0.000 1.077 210 L CA 1.286 55.947 54.840 -0.299 0.000 0.747 210 L CB -0.832 41.097 42.059 -0.216 0.000 0.896 210 L HN 0.182 nan 8.230 nan 0.000 0.432 211 T N -0.088 114.382 114.554 -0.140 0.000 2.708 211 T HA -0.191 4.152 4.350 -0.012 0.000 0.266 211 T C 2.028 176.750 174.700 0.037 0.000 1.037 211 T CA 1.416 63.538 62.100 0.037 0.000 1.146 211 T CB -0.226 68.662 68.868 0.034 0.000 0.865 211 T HN 0.460 nan 8.240 nan 0.000 0.435 212 A N 1.585 124.363 122.820 -0.069 0.000 1.865 212 A HA 0.057 4.370 4.320 -0.012 0.000 0.217 212 A C 2.670 180.240 177.584 -0.023 0.000 1.191 212 A CA 2.123 54.141 52.037 -0.032 0.000 0.623 212 A CB -1.317 17.660 19.000 -0.037 0.000 0.826 212 A HN 0.516 nan 8.150 nan 0.000 0.444 213 A N -0.273 122.422 122.820 -0.209 0.000 1.873 213 A HA -0.264 4.049 4.320 -0.012 0.000 0.218 213 A C 2.247 179.790 177.584 -0.068 0.000 1.193 213 A CA 2.360 54.252 52.037 -0.242 0.000 0.629 213 A CB -0.566 18.094 19.000 -0.568 0.000 0.826 213 A HN 0.561 nan 8.150 nan 0.000 0.447 214 R N -0.920 119.576 120.500 -0.007 0.000 2.081 214 R HA -0.116 4.216 4.340 -0.012 0.000 0.235 214 R C 2.005 178.372 176.300 0.111 0.000 1.131 214 R CA 1.576 57.722 56.100 0.075 0.000 0.960 214 R CB -0.494 29.875 30.300 0.114 0.000 0.856 214 R HN 0.448 nan 8.270 nan 0.000 0.436 215 L N 0.335 121.580 121.223 0.037 0.000 2.079 215 L HA -0.064 4.269 4.340 -0.012 0.000 0.210 215 L C 2.072 178.933 176.870 -0.014 0.000 1.081 215 L CA 2.150 56.857 54.840 -0.221 0.000 0.752 215 L CB -0.711 41.021 42.059 -0.546 0.000 0.896 215 L HN 0.273 nan 8.230 nan 0.000 0.433 216 A N -0.531 122.261 122.820 -0.047 0.000 1.873 216 A HA -0.023 4.289 4.320 -0.012 0.000 0.215 216 A C 2.479 179.981 177.584 -0.137 0.000 1.186 216 A CA 1.624 53.490 52.037 -0.286 0.000 0.616 216 A CB -1.182 17.518 19.000 -0.500 0.000 0.823 216 A HN 0.557 nan 8.150 nan 0.000 0.442 217 A N 0.205 122.997 122.820 -0.046 0.000 1.883 217 A HA -0.238 4.075 4.320 -0.012 0.000 0.217 217 A C 1.778 179.400 177.584 0.064 0.000 1.186 217 A CA 2.025 54.075 52.037 0.021 0.000 0.624 217 A CB -0.634 18.408 19.000 0.070 0.000 0.822 217 A HN 0.485 nan 8.150 nan 0.000 0.444 218 D N -0.498 119.951 120.400 0.082 0.000 2.144 218 D HA -0.067 4.566 4.640 -0.012 0.000 0.200 218 D C 2.078 178.460 176.300 0.136 0.000 0.978 218 D CA 1.303 55.395 54.000 0.153 0.000 0.833 218 D CB -0.340 40.615 40.800 0.258 0.000 0.961 218 D HN 0.234 nan 8.370 nan 0.000 0.470 219 V N 1.237 121.204 119.914 0.088 0.000 2.358 219 V HA -0.195 3.918 4.120 -0.012 0.000 0.246 219 V C 2.346 178.483 176.094 0.072 0.000 1.047 219 V CA 1.072 63.420 62.300 0.081 0.000 1.035 219 V CB -0.271 31.606 31.823 0.091 0.000 0.658 219 V HN 0.199 nan 8.190 nan 0.000 0.452 220 M N -0.378 119.246 119.600 0.041 0.000 2.460 220 M HA 0.112 4.585 4.480 -0.012 0.000 0.263 220 M C 1.739 178.139 176.300 0.167 0.000 1.071 220 M CA 1.304 56.654 55.300 0.083 0.000 1.096 220 M CB -1.255 31.325 32.600 -0.034 0.000 1.408 220 M HN 0.594 nan 8.290 nan 0.000 0.463 221 G N 1.900 110.780 108.800 0.133 0.000 2.149 221 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.235 221 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.235 221 G C 0.191 175.183 174.900 0.152 0.000 1.018 221 G CA 0.548 45.732 45.100 0.140 0.000 0.728 221 G HN 0.607 nan 8.290 nan 0.000 0.508 222 T N -2.401 112.246 114.554 0.155 0.000 2.900 222 T HA 0.751 5.093 4.350 -0.012 0.000 0.295 222 T C -2.660 172.157 174.700 0.196 0.000 1.044 222 T CA -1.530 60.661 62.100 0.151 0.000 0.995 222 T CB 3.317 72.255 68.868 0.116 0.000 1.072 222 T HN 0.056 nan 8.240 nan 0.000 0.473 223 P HA 0.206 nan 4.420 nan 0.000 0.212 223 P C -0.153 177.237 177.300 0.149 0.000 1.816 223 P CA -0.288 62.970 63.100 0.263 0.000 0.944 223 P CB -0.896 30.818 31.700 0.023 0.000 1.896 224 T N 0.485 115.139 114.554 0.166 0.000 2.934 224 T HA 0.060 4.403 4.350 -0.012 0.000 0.306 224 T C 0.788 175.573 174.700 0.142 0.000 1.042 224 T CA 0.103 62.276 62.100 0.122 0.000 1.145 224 T CB 0.564 69.494 68.868 0.103 0.000 0.982 224 T HN -0.029 nan 8.240 nan 0.000 0.544 225 V N 5.031 125.020 119.914 0.124 0.000 2.446 225 V HA 0.111 4.223 4.120 -0.012 0.000 0.276 225 V C 0.200 176.396 176.094 0.169 0.000 1.030 225 V CA -0.417 61.977 62.300 0.157 0.000 1.033 225 V CB 0.406 32.315 31.823 0.144 0.000 0.993 225 V HN 0.561 nan 8.190 nan 0.000 0.477 226 L N 8.176 129.522 121.223 0.205 0.000 2.262 226 L HA 0.520 4.853 4.340 -0.012 0.000 0.288 226 L C -0.170 176.853 176.870 0.254 0.000 1.035 226 L CA 0.249 55.226 54.840 0.228 0.000 0.820 226 L CB 1.359 43.536 42.059 0.196 0.000 1.204 226 L HN 0.405 nan 8.230 nan 0.000 0.424 227 V N 4.731 124.826 119.914 0.302 0.000 2.481 227 V HA 0.763 4.876 4.120 -0.012 0.000 0.286 227 V C 0.415 176.735 176.094 0.376 0.000 1.042 227 V CA -0.490 62.020 62.300 0.350 0.000 0.928 227 V CB 1.255 33.322 31.823 0.406 0.000 0.986 227 V HN 0.926 nan 8.190 nan 0.000 0.462 228 A N 5.204 128.219 122.820 0.325 0.000 2.273 228 A HA 0.717 5.030 4.320 -0.012 0.000 0.315 228 A C -0.084 177.655 177.584 0.259 0.000 1.256 228 A CA -0.642 51.531 52.037 0.226 0.000 0.851 228 A CB 0.519 19.607 19.000 0.148 0.000 1.172 228 A HN 0.873 nan 8.150 nan 0.000 0.508 229 R N 1.526 122.104 120.500 0.129 0.000 2.486 229 R HA 0.627 4.960 4.340 -0.012 0.000 0.286 229 R C -0.667 175.585 176.300 -0.081 0.000 0.999 229 R CA -0.044 55.995 56.100 -0.101 0.000 0.993 229 R CB 1.300 31.319 30.300 -0.468 0.000 1.084 229 R HN 0.604 nan 8.270 nan 0.000 0.487 230 T N 1.133 115.616 114.554 -0.117 0.000 2.861 230 T HA 0.249 4.591 4.350 -0.012 0.000 0.287 230 T C -0.481 174.103 174.700 -0.193 0.000 1.003 230 T CA -0.754 61.337 62.100 -0.014 0.000 0.977 230 T CB 1.242 70.198 68.868 0.146 0.000 0.996 230 T HN 0.667 nan 8.240 nan 0.000 0.448 231 D N 3.381 123.692 120.400 -0.148 0.000 2.368 231 D HA 0.203 4.836 4.640 -0.012 0.000 0.218 231 D C 1.556 177.781 176.300 -0.124 0.000 1.112 231 D CA 0.019 53.915 54.000 -0.173 0.000 0.834 231 D CB 0.583 41.291 40.800 -0.153 0.000 0.953 231 D HN 0.637 nan 8.370 nan 0.000 0.505 232 A N 0.795 123.558 122.820 -0.095 0.000 2.239 232 A HA -0.127 4.186 4.320 -0.012 0.000 0.209 232 A C 1.991 179.527 177.584 -0.079 0.000 1.171 232 A CA 0.623 52.608 52.037 -0.088 0.000 0.768 232 A CB -0.234 18.708 19.000 -0.096 0.000 0.790 232 A HN 0.171 nan 8.150 nan 0.000 0.478 233 E N -0.273 119.877 120.200 -0.083 0.000 2.107 233 E HA -0.026 4.316 4.350 -0.012 0.000 0.191 233 E C 1.700 178.256 176.600 -0.074 0.000 0.982 233 E CA 1.000 57.366 56.400 -0.057 0.000 0.809 233 E CB -0.075 29.549 29.700 -0.126 0.000 0.756 233 E HN 0.530 nan 8.360 nan 0.000 0.459 234 A N 0.320 123.080 122.820 -0.100 0.000 2.259 234 A HA 0.503 4.816 4.320 -0.012 0.000 0.213 234 A C 0.924 178.469 177.584 -0.064 0.000 1.209 234 A CA 0.330 52.317 52.037 -0.083 0.000 0.910 234 A CB 0.362 19.301 19.000 -0.103 0.000 0.946 234 A HN 0.234 nan 8.150 nan 0.000 0.497 235 A N 1.549 124.325 122.820 -0.072 0.000 2.454 235 A HA 0.437 4.750 4.320 -0.012 0.000 0.260 235 A C 0.146 177.704 177.584 -0.043 0.000 1.106 235 A CA 0.441 52.440 52.037 -0.064 0.000 0.780 235 A CB -0.022 18.931 19.000 -0.078 0.000 1.044 235 A HN 0.416 nan 8.150 nan 0.000 0.498 236 D N 1.631 122.014 120.400 -0.028 0.000 2.571 236 D HA 0.337 4.970 4.640 -0.012 0.000 0.239 236 D C -0.409 175.900 176.300 0.014 0.000 1.267 236 D CA 0.034 54.034 54.000 -0.001 0.000 0.823 236 D CB -0.400 40.404 40.800 0.006 0.000 1.056 236 D HN 0.331 nan 8.370 nan 0.000 0.494 237 L N 0.024 121.240 121.223 -0.012 0.000 2.393 237 L HA 0.635 4.968 4.340 -0.012 0.000 0.260 237 L C -0.988 175.849 176.870 -0.054 0.000 1.002 237 L CA -1.158 53.677 54.840 -0.008 0.000 0.818 237 L CB 2.965 44.995 42.059 -0.050 0.000 1.369 237 L HN -0.013 nan 8.230 nan 0.000 0.412 238 I N -0.353 120.213 120.570 -0.007 0.000 2.827 238 I HA 0.187 4.350 4.170 -0.012 0.000 0.298 238 I C 0.976 177.119 176.117 0.044 0.000 1.235 238 I CA -0.262 61.026 61.300 -0.019 0.000 1.021 238 I CB 2.678 40.703 38.000 0.041 0.000 1.259 238 I HN 0.830 nan 8.210 nan 0.000 0.427 239 T N 1.509 116.048 114.554 -0.024 0.000 2.962 239 T HA 0.068 4.411 4.350 -0.012 0.000 0.270 239 T C 0.600 175.509 174.700 0.349 0.000 1.088 239 T CA 0.942 63.114 62.100 0.120 0.000 1.127 239 T CB -0.101 68.797 68.868 0.050 0.000 0.883 239 T HN 0.504 nan 8.240 nan 0.000 0.493 240 S N 0.452 116.294 115.700 0.237 0.000 2.578 240 S HA 0.402 4.865 4.470 -0.012 0.000 0.272 240 S C -1.521 172.901 174.600 -0.298 0.000 1.145 240 S CA -0.232 58.032 58.200 0.105 0.000 0.835 240 S CB 1.523 64.773 63.200 0.084 0.000 1.104 240 S HN 0.402 nan 8.310 nan 0.000 0.458 241 D N 1.943 121.944 120.400 -0.665 0.000 2.424 241 D HA 0.115 4.748 4.640 -0.012 0.000 0.220 241 D C 1.216 177.349 176.300 -0.279 0.000 1.150 241 D CA -0.280 53.348 54.000 -0.621 0.000 0.831 241 D CB -0.071 40.119 40.800 -1.016 0.000 0.981 241 D HN 0.350 nan 8.370 nan 0.000 0.500 242 I N 0.878 121.349 120.570 -0.164 0.000 2.454 242 I HA -0.091 4.071 4.170 -0.012 0.000 0.254 242 I C 0.180 176.263 176.117 -0.057 0.000 1.156 242 I CA 0.840 62.093 61.300 -0.080 0.000 1.433 242 I CB -0.108 37.871 38.000 -0.036 0.000 1.082 242 I HN -0.066 nan 8.210 nan 0.000 0.432 243 D N -0.070 120.297 120.400 -0.056 0.000 2.232 243 D HA 0.028 4.661 4.640 -0.012 0.000 0.242 243 D C 0.531 176.818 176.300 -0.021 0.000 1.093 243 D CA -0.173 53.813 54.000 -0.024 0.000 0.845 243 D CB 1.376 42.173 40.800 -0.005 0.000 1.124 243 D HN 0.066 nan 8.370 nan 0.000 0.467 244 D N 2.390 122.784 120.400 -0.011 0.000 2.182 244 D HA -0.182 4.451 4.640 -0.012 0.000 0.201 244 D C 1.479 177.783 176.300 0.007 0.000 0.986 244 D CA 0.869 54.863 54.000 -0.010 0.000 0.847 244 D CB 0.052 40.849 40.800 -0.005 0.000 0.942 244 D HN 0.467 nan 8.370 nan 0.000 0.467 245 N N 0.204 118.922 118.700 0.030 0.000 2.309 245 N HA -0.119 4.614 4.740 -0.012 0.000 0.182 245 N C 0.814 176.407 175.510 0.139 0.000 1.018 245 N CA 1.145 54.237 53.050 0.069 0.000 0.876 245 N CB 0.221 38.742 38.487 0.056 0.000 0.972 245 N HN 0.032 nan 8.380 nan 0.000 0.434 246 D N -0.448 120.012 120.400 0.100 0.000 2.323 246 D HA 0.007 4.639 4.640 -0.012 0.000 0.218 246 D C 1.543 177.920 176.300 0.127 0.000 0.973 246 D CA 0.373 54.470 54.000 0.162 0.000 0.890 246 D CB -0.105 40.730 40.800 0.059 0.000 1.011 246 D HN 0.236 nan 8.370 nan 0.000 0.499 247 K N 0.764 121.166 120.400 0.003 0.000 2.077 247 K HA -0.183 4.130 4.320 -0.012 0.000 0.213 247 K C -0.737 175.809 176.600 -0.090 0.000 1.051 247 K CA 1.498 57.753 56.287 -0.054 0.000 0.929 247 K CB -1.016 31.442 32.500 -0.069 0.000 0.715 247 K HN 0.147 nan 8.250 nan 0.000 0.451 248 P HA -0.175 nan 4.420 nan 0.000 0.220 248 P C 0.496 177.470 177.300 -0.542 0.000 1.144 248 P CA 1.407 64.250 63.100 -0.428 0.000 0.800 248 P CB -0.021 31.269 31.700 -0.683 0.000 0.772 249 Y N -2.161 118.136 120.300 -0.005 0.000 2.449 249 Y HA 0.190 4.732 4.550 -0.012 0.000 0.254 249 Y C 1.226 177.137 175.900 0.019 0.000 1.140 249 Y CA -0.451 57.653 58.100 0.007 0.000 1.272 249 Y CB -0.575 37.888 38.460 0.005 0.000 1.114 249 Y HN -0.175 nan 8.280 nan 0.000 0.525 250 L N 1.249 122.533 121.223 0.101 0.000 2.453 250 L HA 0.045 4.377 4.340 -0.012 0.000 0.272 250 L C 1.411 178.333 176.870 0.087 0.000 1.182 250 L CA 0.309 55.211 54.840 0.104 0.000 0.858 250 L CB 0.647 42.749 42.059 0.073 0.000 1.120 250 L HN 0.209 nan 8.230 nan 0.000 0.474 251 T N -2.118 112.498 114.554 0.103 0.000 3.144 251 T HA 0.187 4.530 4.350 -0.012 0.000 0.249 251 T C 1.344 176.092 174.700 0.080 0.000 1.089 251 T CA 0.232 62.379 62.100 0.077 0.000 0.989 251 T CB 0.313 69.222 68.868 0.069 0.000 0.992 251 T HN 0.987 nan 8.240 nan 0.000 0.540 252 G N 1.266 110.135 108.800 0.116 0.000 2.234 252 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.260 252 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.260 252 G C -0.071 174.892 174.900 0.105 0.000 0.987 252 G CA 0.221 45.393 45.100 0.121 0.000 0.625 252 G HN 0.662 nan 8.290 nan 0.000 0.532 253 E N 0.317 120.567 120.200 0.083 0.000 2.374 253 E HA 0.638 4.980 4.350 -0.012 0.000 0.260 253 E C 0.538 177.138 176.600 -0.000 0.000 1.101 253 E CA -0.158 56.263 56.400 0.035 0.000 0.907 253 E CB 0.751 30.468 29.700 0.029 0.000 1.014 253 E HN 0.403 nan 8.360 nan 0.000 0.427 254 R N -0.002 120.456 120.500 -0.070 0.000 2.774 254 R HA 0.344 4.677 4.340 -0.012 0.000 0.272 254 R C -0.530 175.698 176.300 -0.119 0.000 1.000 254 R CA -0.603 55.397 56.100 -0.167 0.000 0.906 254 R CB 2.082 32.197 30.300 -0.308 0.000 1.227 254 R HN 0.660 nan 8.270 nan 0.000 0.468 255 T N -2.547 111.928 114.554 -0.132 0.000 2.937 255 T HA 0.223 4.566 4.350 -0.012 0.000 0.283 255 T C 1.347 175.939 174.700 -0.180 0.000 1.012 255 T CA -0.859 61.172 62.100 -0.115 0.000 0.997 255 T CB 1.222 70.058 68.868 -0.054 0.000 1.136 255 T HN 0.170 nan 8.240 nan 0.000 0.551 256 V N 1.058 120.878 119.914 -0.156 0.000 2.469 256 V HA -0.137 3.975 4.120 -0.012 0.000 0.251 256 V C 2.468 178.413 176.094 -0.249 0.000 1.064 256 V CA 2.030 64.231 62.300 -0.164 0.000 1.066 256 V CB -1.235 30.519 31.823 -0.116 0.000 0.667 256 V HN 0.887 nan 8.190 nan 0.000 0.461 257 E N 0.522 120.489 120.200 -0.388 0.000 2.418 257 E HA 0.180 4.523 4.350 -0.012 0.000 0.197 257 E C 1.590 177.789 176.600 -0.667 0.000 1.026 257 E CA 0.760 56.783 56.400 -0.628 0.000 0.862 257 E CB -0.291 28.728 29.700 -1.135 0.000 0.799 257 E HN 0.633 nan 8.360 nan 0.000 0.518 258 G N 0.291 108.789 108.800 -0.504 0.000 2.204 258 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.244 258 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.244 258 G C -0.175 174.540 174.900 -0.309 0.000 1.062 258 G CA -0.326 44.547 45.100 -0.379 0.000 0.798 258 G HN 0.244 nan 8.290 nan 0.000 0.496 259 F N -1.167 118.667 119.950 -0.193 0.000 2.408 259 F HA 0.760 5.279 4.527 -0.012 0.000 0.325 259 F C 0.595 176.254 175.800 -0.235 0.000 1.082 259 F CA -1.408 56.533 58.000 -0.098 0.000 1.032 259 F CB 1.058 40.052 39.000 -0.011 0.000 1.259 259 F HN -0.029 nan 8.300 nan 0.000 0.503 260 F N 1.061 121.139 119.950 0.213 0.000 2.411 260 F HA 0.424 4.944 4.527 -0.012 0.000 0.352 260 F C 0.214 176.067 175.800 0.088 0.000 1.123 260 F CA -1.000 57.069 58.000 0.114 0.000 1.044 260 F CB 0.955 40.006 39.000 0.084 0.000 1.135 260 F HN 0.176 nan 8.300 nan 0.000 0.461 261 R N 1.624 122.244 120.500 0.201 0.000 2.537 261 R HA 0.346 4.678 4.340 -0.012 0.000 0.280 261 R C 0.281 176.666 176.300 0.143 0.000 1.058 261 R CA -0.061 56.119 56.100 0.133 0.000 1.057 261 R CB 0.584 30.933 30.300 0.082 0.000 0.973 261 R HN 0.755 nan 8.270 nan 0.000 0.438 262 T N -2.011 112.609 114.554 0.111 0.000 2.927 262 T HA 0.570 4.913 4.350 -0.012 0.000 0.286 262 T C -0.154 174.605 174.700 0.099 0.000 1.040 262 T CA -1.068 61.103 62.100 0.118 0.000 1.010 262 T CB 1.453 70.388 68.868 0.111 0.000 1.177 262 T HN 0.483 nan 8.240 nan 0.000 0.546 263 K N 1.941 122.420 120.400 0.132 0.000 2.268 263 K HA 0.627 4.940 4.320 -0.012 0.000 0.276 263 K C -2.540 174.112 176.600 0.086 0.000 1.080 263 K CA -2.038 54.318 56.287 0.116 0.000 0.910 263 K CB -0.520 32.070 32.500 0.150 0.000 1.163 263 K HN 0.718 nan 8.250 nan 0.000 0.465 264 P HA 0.661 nan 4.420 nan 0.000 0.274 264 P C 0.497 177.816 177.300 0.030 0.000 1.256 264 P CA 0.559 63.666 63.100 0.010 0.000 0.795 264 P CB 1.245 32.944 31.700 -0.002 0.000 1.038 265 G N -0.726 108.090 108.800 0.027 0.000 2.315 265 G HA2 -0.062 3.891 3.960 -0.012 0.000 0.296 265 G HA3 -0.062 3.891 3.960 -0.012 0.000 0.296 265 G C 0.003 174.984 174.900 0.134 0.000 1.289 265 G CA -0.165 44.989 45.100 0.091 0.000 0.996 265 G HN 0.521 nan 8.290 nan 0.000 0.487 266 L N 0.449 121.794 121.223 0.204 0.000 2.042 266 L HA 0.102 4.435 4.340 -0.012 0.000 0.210 266 L C 2.568 179.492 176.870 0.089 0.000 1.076 266 L CA 3.273 58.203 54.840 0.150 0.000 0.749 266 L CB -0.813 41.232 42.059 -0.023 0.000 0.893 266 L HN 0.755 nan 8.230 nan 0.000 0.432 267 E N -0.790 119.452 120.200 0.069 0.000 2.051 267 E HA -0.283 4.060 4.350 -0.012 0.000 0.192 267 E C 2.249 178.789 176.600 -0.099 0.000 0.991 267 E CA 1.637 58.086 56.400 0.081 0.000 0.799 267 E CB -0.257 29.571 29.700 0.213 0.000 0.748 267 E HN 0.609 nan 8.360 nan 0.000 0.449 268 Q N -0.306 119.303 119.800 -0.318 0.000 2.167 268 Q HA -0.122 4.210 4.340 -0.012 0.000 0.202 268 Q C 2.050 177.855 176.000 -0.324 0.000 0.970 268 Q CA 1.204 56.566 55.803 -0.735 0.000 0.855 268 Q CB -0.090 28.304 28.738 -0.573 0.000 0.911 268 Q HN 0.304 nan 8.270 nan 0.000 0.438 269 A N 0.598 123.368 122.820 -0.082 0.000 1.933 269 A HA -0.162 4.150 4.320 -0.012 0.000 0.218 269 A C 1.917 179.626 177.584 0.208 0.000 1.175 269 A CA 1.146 53.232 52.037 0.083 0.000 0.628 269 A CB -0.523 18.590 19.000 0.189 0.000 0.814 269 A HN 0.442 nan 8.150 nan 0.000 0.444 270 I N 0.622 121.274 120.570 0.137 0.000 2.202 270 I HA -0.242 3.921 4.170 -0.012 0.000 0.242 270 I C 2.887 178.978 176.117 -0.043 0.000 1.091 270 I CA 1.519 62.833 61.300 0.025 0.000 1.368 270 I CB -0.278 37.703 38.000 -0.031 0.000 1.058 270 I HN 0.486 nan 8.210 nan 0.000 0.410 271 S N 0.884 116.546 115.700 -0.063 0.000 2.400 271 S HA -0.163 4.299 4.470 -0.012 0.000 0.232 271 S C 2.129 176.624 174.600 -0.175 0.000 1.025 271 S CA 0.774 58.937 58.200 -0.061 0.000 0.993 271 S CB -0.316 62.877 63.200 -0.012 0.000 0.808 271 S HN 0.304 nan 8.310 nan 0.000 0.478 272 R N 1.497 121.840 120.500 -0.262 0.000 2.062 272 R HA 0.187 4.519 4.340 -0.012 0.000 0.226 272 R C 2.782 178.689 176.300 -0.656 0.000 1.125 272 R CA 1.322 57.072 56.100 -0.583 0.000 0.966 272 R CB -1.864 28.204 30.300 -0.387 0.000 0.861 272 R HN 0.556 nan 8.270 nan 0.000 0.433 273 G N 1.575 110.275 108.800 -0.166 0.000 2.476 273 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.218 273 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.218 273 G C 1.605 176.442 174.900 -0.105 0.000 1.164 273 G CA 0.683 45.788 45.100 0.007 0.000 0.768 273 G HN 0.205 nan 8.290 nan 0.000 0.560 274 L N 0.569 121.732 121.223 -0.100 0.000 2.093 274 L HA -0.015 4.318 4.340 -0.012 0.000 0.208 274 L C 3.412 180.283 176.870 0.001 0.000 1.085 274 L CA 0.924 55.775 54.840 0.018 0.000 0.755 274 L CB -0.420 41.699 42.059 0.100 0.000 0.904 274 L HN 0.311 nan 8.230 nan 0.000 0.435 275 A N -0.524 122.230 122.820 -0.110 0.000 1.933 275 A HA -0.207 4.105 4.320 -0.012 0.000 0.218 275 A C 2.004 179.678 177.584 0.149 0.000 1.175 275 A CA 1.442 53.451 52.037 -0.046 0.000 0.628 275 A CB -0.732 18.140 19.000 -0.213 0.000 0.814 275 A HN 0.497 nan 8.150 nan 0.000 0.444 276 Y N -1.139 119.225 120.300 0.108 0.000 2.448 276 Y HA 0.172 4.715 4.550 -0.012 0.000 0.289 276 Y C 2.823 178.778 175.900 0.092 0.000 1.114 276 Y CA -0.048 58.144 58.100 0.153 0.000 1.235 276 Y CB -0.141 38.380 38.460 0.101 0.000 1.045 276 Y HN 0.335 nan 8.280 nan 0.000 0.554 277 A N 1.650 124.451 122.820 -0.032 0.000 1.903 277 A HA -0.211 4.102 4.320 -0.012 0.000 0.219 277 A C -0.434 176.935 177.584 -0.359 0.000 1.191 277 A CA 1.856 53.666 52.037 -0.378 0.000 0.638 277 A CB -1.836 16.479 19.000 -1.141 0.000 0.823 277 A HN 0.263 nan 8.150 nan 0.000 0.451 278 P HA -0.090 nan 4.420 nan 0.000 0.228 278 P C 0.234 177.273 177.300 -0.435 0.000 1.151 278 P CA 1.046 63.920 63.100 -0.376 0.000 0.770 278 P CB -0.139 31.278 31.700 -0.472 0.000 0.786 279 Y N -1.952 118.342 120.300 -0.010 0.000 2.445 279 Y HA 0.490 5.033 4.550 -0.012 0.000 0.247 279 Y C 1.196 177.111 175.900 0.025 0.000 1.129 279 Y CA -0.481 57.616 58.100 -0.006 0.000 1.251 279 Y CB 0.024 38.486 38.460 0.003 0.000 1.176 279 Y HN -0.183 nan 8.280 nan 0.000 0.522 280 A N -0.095 122.832 122.820 0.179 0.000 2.337 280 A HA 0.467 4.780 4.320 -0.012 0.000 0.331 280 A C 0.045 177.735 177.584 0.177 0.000 1.137 280 A CA -0.523 51.624 52.037 0.183 0.000 0.807 280 A CB 0.896 20.019 19.000 0.205 0.000 1.250 280 A HN 0.119 nan 8.150 nan 0.000 0.468 281 D N -0.021 120.515 120.400 0.226 0.000 2.201 281 D HA 0.146 4.779 4.640 -0.012 0.000 0.209 281 D C -0.007 176.450 176.300 0.260 0.000 0.961 281 D CA 1.340 55.511 54.000 0.286 0.000 0.861 281 D CB 0.012 41.028 40.800 0.359 0.000 0.997 281 D HN 0.348 nan 8.370 nan 0.000 0.486 282 L N 0.540 121.914 121.223 0.252 0.000 2.333 282 L HA 0.366 4.699 4.340 -0.012 0.000 0.269 282 L C -0.406 176.639 176.870 0.291 0.000 1.010 282 L CA -0.681 54.314 54.840 0.257 0.000 0.818 282 L CB 2.449 44.671 42.059 0.271 0.000 1.306 282 L HN -0.195 nan 8.230 nan 0.000 0.430 283 I N 0.865 121.625 120.570 0.316 0.000 2.474 283 I HA 0.330 4.493 4.170 -0.012 0.000 0.294 283 I C -1.336 175.101 176.117 0.534 0.000 1.005 283 I CA -0.482 61.049 61.300 0.385 0.000 1.113 283 I CB 1.799 39.990 38.000 0.319 0.000 1.289 283 I HN 0.683 nan 8.210 nan 0.000 0.436 284 W N 8.011 129.475 121.300 0.275 0.000 2.756 284 W HA 0.421 5.073 4.660 -0.013 0.000 0.333 284 W C -1.304 175.253 176.519 0.064 0.000 1.025 284 W CA -1.611 55.849 57.345 0.191 0.000 1.246 284 W CB 1.235 30.797 29.460 0.170 0.000 1.358 284 W HN 0.529 nan 8.180 nan 0.000 0.444 285 C N 7.579 126.942 119.300 0.104 0.000 2.225 285 C HA 0.373 4.825 4.460 -0.012 0.000 0.328 285 C C 0.348 175.157 174.990 -0.300 0.000 1.187 285 C CA -0.370 58.467 59.018 -0.302 0.000 1.665 285 C CB -0.514 26.740 27.740 -0.810 0.000 2.253 285 C HN 0.617 nan 8.230 nan 0.000 0.497 286 E N 3.578 123.439 120.200 -0.564 0.000 2.376 286 E HA 0.231 4.574 4.350 -0.012 0.000 0.266 286 E C 0.189 176.584 176.600 -0.341 0.000 1.009 286 E CA 0.554 56.703 56.400 -0.417 0.000 0.902 286 E CB 1.139 30.471 29.700 -0.612 0.000 0.972 286 E HN 0.874 nan 8.360 nan 0.000 0.439 287 T N 0.229 114.571 114.554 -0.354 0.000 2.893 287 T HA 0.559 4.901 4.350 -0.012 0.000 0.291 287 T C 0.829 175.325 174.700 -0.341 0.000 1.028 287 T CA -0.416 61.434 62.100 -0.416 0.000 0.995 287 T CB 1.763 70.305 68.868 -0.543 0.000 1.051 287 T HN 0.284 nan 8.240 nan 0.000 0.470 288 G N 0.538 109.155 108.800 -0.306 0.000 2.492 288 G HA2 0.431 4.384 3.960 -0.012 0.000 0.214 288 G HA3 0.431 4.384 3.960 -0.012 0.000 0.214 288 G C 0.602 175.306 174.900 -0.327 0.000 1.147 288 G CA 0.249 45.203 45.100 -0.244 0.000 0.809 288 G HN 1.110 nan 8.290 nan 0.000 0.533 289 K N 1.644 121.800 120.400 -0.407 0.000 2.293 289 K HA 0.664 4.976 4.320 -0.012 0.000 0.267 289 K C -2.941 173.279 176.600 -0.634 0.000 1.010 289 K CA -1.944 53.985 56.287 -0.596 0.000 0.875 289 K CB 0.751 33.023 32.500 -0.379 0.000 1.106 289 K HN 0.065 nan 8.250 nan 0.000 0.450 290 P HA 0.227 nan 4.420 nan 0.000 0.274 290 P C -1.232 175.924 177.300 -0.240 0.000 1.291 290 P CA 0.095 62.912 63.100 -0.472 0.000 0.815 290 P CB 0.649 31.796 31.700 -0.921 0.000 0.897 291 D N 2.777 123.192 120.400 0.026 0.000 2.686 291 D HA 0.178 4.811 4.640 -0.012 0.000 0.249 291 D C 0.920 177.265 176.300 0.075 0.000 1.260 291 D CA -0.518 53.516 54.000 0.057 0.000 0.910 291 D CB 1.149 41.960 40.800 0.018 0.000 1.323 291 D HN 0.002 nan 8.370 nan 0.000 0.561 292 L N 2.491 123.703 121.223 -0.020 0.000 2.046 292 L HA -0.102 4.231 4.340 -0.012 0.000 0.208 292 L C 2.113 178.964 176.870 -0.031 0.000 1.077 292 L CA 1.057 55.789 54.840 -0.179 0.000 0.747 292 L CB -0.245 41.669 42.059 -0.241 0.000 0.896 292 L HN 0.498 nan 8.230 nan 0.000 0.432 293 E N -0.041 120.175 120.200 0.027 0.000 2.048 293 E HA -0.326 4.016 4.350 -0.012 0.000 0.202 293 E C 2.087 178.751 176.600 0.105 0.000 1.021 293 E CA 2.006 58.439 56.400 0.056 0.000 0.825 293 E CB -0.505 29.234 29.700 0.064 0.000 0.756 293 E HN 0.434 nan 8.360 nan 0.000 0.454 294 Y N 0.165 120.486 120.300 0.035 0.000 2.097 294 Y HA -0.262 4.281 4.550 -0.012 0.000 0.282 294 Y C 2.183 178.171 175.900 0.147 0.000 1.152 294 Y CA 2.251 60.397 58.100 0.077 0.000 1.136 294 Y CB -0.730 37.760 38.460 0.049 0.000 0.975 294 Y HN 0.162 nan 8.280 nan 0.000 0.498 295 A N 0.461 123.513 122.820 0.385 0.000 1.917 295 A HA -0.288 4.024 4.320 -0.012 0.000 0.219 295 A C 2.305 180.100 177.584 0.351 0.000 1.182 295 A CA 2.168 54.435 52.037 0.382 0.000 0.633 295 A CB -0.832 18.178 19.000 0.017 0.000 0.819 295 A HN 0.551 nan 8.150 nan 0.000 0.448 296 K N -0.229 120.268 120.400 0.163 0.000 1.985 296 K HA -0.171 4.142 4.320 -0.012 0.000 0.210 296 K C 2.097 178.738 176.600 0.068 0.000 1.047 296 K CA 1.767 58.113 56.287 0.098 0.000 0.932 296 K CB -0.253 32.267 32.500 0.034 0.000 0.716 296 K HN 0.480 nan 8.250 nan 0.000 0.439 297 K N -0.188 120.223 120.400 0.017 0.000 2.044 297 K HA -0.202 4.111 4.320 -0.012 0.000 0.210 297 K C 2.097 178.669 176.600 -0.047 0.000 1.049 297 K CA 1.859 58.122 56.287 -0.041 0.000 0.927 297 K CB -0.347 32.089 32.500 -0.105 0.000 0.713 297 K HN 0.142 nan 8.250 nan 0.000 0.443 298 F N 1.532 121.383 119.950 -0.165 0.000 2.102 298 F HA -0.202 4.318 4.527 -0.012 0.000 0.298 298 F C 2.272 178.042 175.800 -0.050 0.000 1.105 298 F CA 1.406 59.340 58.000 -0.110 0.000 1.239 298 F CB -0.414 38.572 39.000 -0.024 0.000 0.991 298 F HN -0.004 nan 8.300 nan 0.000 0.474 299 A N 0.051 122.918 122.820 0.079 0.000 1.883 299 A HA -0.257 4.056 4.320 -0.012 0.000 0.217 299 A C 2.120 179.611 177.584 -0.155 0.000 1.186 299 A CA 2.126 54.088 52.037 -0.125 0.000 0.624 299 A CB -1.048 17.951 19.000 -0.001 0.000 0.822 299 A HN 0.551 nan 8.150 nan 0.000 0.444 300 E N -0.512 119.668 120.200 -0.034 0.000 2.051 300 E HA -0.094 4.248 4.350 -0.012 0.000 0.192 300 E C 2.357 178.907 176.600 -0.084 0.000 0.991 300 E CA 1.024 57.419 56.400 -0.008 0.000 0.799 300 E CB -0.324 29.371 29.700 -0.007 0.000 0.748 300 E HN 0.610 nan 8.360 nan 0.000 0.449 301 A N 1.199 123.920 122.820 -0.164 0.000 1.917 301 A HA -0.217 4.095 4.320 -0.012 0.000 0.219 301 A C 2.116 179.567 177.584 -0.222 0.000 1.182 301 A CA 1.302 53.225 52.037 -0.190 0.000 0.633 301 A CB -0.489 18.368 19.000 -0.239 0.000 0.819 301 A HN 0.158 nan 8.150 nan 0.000 0.448 302 I N -0.888 119.454 120.570 -0.379 0.000 2.233 302 I HA -0.155 4.008 4.170 -0.012 0.000 0.243 302 I C 2.085 178.130 176.117 -0.120 0.000 1.093 302 I CA 1.577 62.685 61.300 -0.320 0.000 1.380 302 I CB -1.729 35.930 38.000 -0.568 0.000 1.067 302 I HN 0.477 nan 8.210 nan 0.000 0.413 303 H N 0.252 119.293 119.070 -0.047 0.000 2.524 303 H HA -0.085 4.463 4.556 -0.012 0.000 0.282 303 H C 2.170 177.480 175.328 -0.029 0.000 1.016 303 H CA 0.622 56.663 56.048 -0.012 0.000 1.270 303 H CB 0.195 29.930 29.762 -0.044 0.000 1.394 303 H HN 0.209 nan 8.280 nan 0.000 0.568 304 K N 0.846 121.270 120.400 0.041 0.000 2.032 304 K HA -0.230 4.083 4.320 -0.012 0.000 0.209 304 K C 2.176 178.739 176.600 -0.062 0.000 1.048 304 K CA 1.752 58.030 56.287 -0.015 0.000 0.927 304 K CB 0.129 32.604 32.500 -0.040 0.000 0.712 304 K HN 0.300 nan 8.250 nan 0.000 0.441 305 Q N -1.340 118.404 119.800 -0.094 0.000 2.373 305 Q HA 0.052 4.385 4.340 -0.012 0.000 0.210 305 Q C -0.519 175.139 176.000 -0.570 0.000 0.913 305 Q CA 0.308 55.920 55.803 -0.318 0.000 0.911 305 Q CB 0.572 29.104 28.738 -0.343 0.000 1.040 305 Q HN 0.148 nan 8.270 nan 0.000 0.521 306 F N 1.496 121.443 119.950 -0.006 0.000 2.660 306 F HA 0.435 4.955 4.527 -0.012 0.000 0.352 306 F C -2.336 173.526 175.800 0.103 0.000 1.257 306 F CA -2.581 55.436 58.000 0.028 0.000 1.200 306 F CB 1.259 40.267 39.000 0.014 0.000 1.473 306 F HN -0.074 nan 8.300 nan 0.000 0.561 307 P HA 0.100 nan 4.420 nan 0.000 0.262 307 P C 0.959 178.340 177.300 0.136 0.000 1.182 307 P CA 1.048 64.229 63.100 0.136 0.000 0.761 307 P CB 0.740 32.461 31.700 0.036 0.000 0.795 308 G N 1.580 110.391 108.800 0.020 0.000 2.166 308 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.260 308 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.260 308 G C 0.304 175.291 174.900 0.146 0.000 0.986 308 G CA 0.132 45.213 45.100 -0.031 0.000 0.683 308 G HN 0.628 nan 8.290 nan 0.000 0.527 309 K N 0.530 121.135 120.400 0.342 0.000 2.472 309 K HA 0.396 4.709 4.320 -0.012 0.000 0.280 309 K C 1.004 177.751 176.600 0.245 0.000 1.028 309 K CA -0.152 56.282 56.287 0.245 0.000 1.045 309 K CB 0.025 32.614 32.500 0.149 0.000 0.902 309 K HN 0.299 nan 8.250 nan 0.000 0.478 310 L N 6.214 127.528 121.223 0.151 0.000 2.410 310 L HA 0.199 4.532 4.340 -0.012 0.000 0.273 310 L C 0.068 177.037 176.870 0.165 0.000 1.144 310 L CA -0.215 54.703 54.840 0.130 0.000 0.863 310 L CB 0.075 42.182 42.059 0.081 0.000 1.140 310 L HN 0.474 nan 8.230 nan 0.000 0.463 311 L N 2.482 123.799 121.223 0.157 0.000 2.304 311 L HA 0.707 5.040 4.340 -0.012 0.000 0.268 311 L C -0.011 177.114 176.870 0.425 0.000 1.010 311 L CA -0.578 54.406 54.840 0.240 0.000 0.813 311 L CB 2.048 44.080 42.059 -0.044 0.000 1.315 311 L HN 0.687 nan 8.230 nan 0.000 0.445 312 S N -0.663 115.377 115.700 0.566 0.000 2.546 312 S HA 0.621 5.084 4.470 -0.012 0.000 0.274 312 S C -1.504 173.213 174.600 0.195 0.000 1.121 312 S CA -0.751 57.717 58.200 0.446 0.000 0.887 312 S CB 1.896 65.349 63.200 0.422 0.000 1.094 312 S HN 0.509 nan 8.310 nan 0.000 0.474 313 Y N 2.772 122.862 120.300 -0.349 0.000 2.373 313 Y HA 0.470 5.013 4.550 -0.012 0.000 0.336 313 Y C -0.705 174.535 175.900 -1.099 0.000 0.979 313 Y CA -0.658 57.062 58.100 -0.633 0.000 1.080 313 Y CB 1.572 39.607 38.460 -0.708 0.000 1.190 313 Y HN 0.927 nan 8.280 nan 0.000 0.446 314 N N 4.793 122.739 118.700 -1.256 0.000 2.434 314 N HA 0.170 4.903 4.740 -0.012 0.000 0.272 314 N C -1.364 173.788 175.510 -0.597 0.000 1.040 314 N CA -0.291 52.020 53.050 -1.232 0.000 0.956 314 N CB 1.201 39.298 38.487 -0.651 0.000 1.108 314 N HN 0.549 nan 8.380 nan 0.000 0.481 315 C N 2.340 121.428 119.300 -0.354 0.000 2.200 315 C HA 0.234 4.687 4.460 -0.012 0.000 0.328 315 C C 1.216 176.246 174.990 0.067 0.000 1.148 315 C CA -0.826 58.198 59.018 0.009 0.000 1.624 315 C CB -1.180 26.583 27.740 0.038 0.000 2.167 315 C HN 0.800 nan 8.230 nan 0.000 0.484 316 S N 5.466 121.186 115.700 0.033 0.000 2.626 316 S HA 0.014 4.477 4.470 -0.012 0.000 0.303 316 S C -0.509 174.220 174.600 0.214 0.000 1.256 316 S CA -0.320 57.898 58.200 0.030 0.000 1.069 316 S CB 0.591 63.732 63.200 -0.098 0.000 0.807 316 S HN 0.695 nan 8.310 nan 0.000 0.500 317 P HA 0.024 nan 4.420 nan 0.000 0.235 317 P C 1.219 178.556 177.300 0.061 0.000 1.177 317 P CA 0.614 63.778 63.100 0.107 0.000 0.785 317 P CB -0.143 31.613 31.700 0.094 0.000 0.885 318 S N -1.262 114.472 115.700 0.057 0.000 2.446 318 S HA -0.022 4.440 4.470 -0.012 0.000 0.225 318 S C 0.676 175.293 174.600 0.028 0.000 1.016 318 S CA -0.338 57.878 58.200 0.028 0.000 0.943 318 S CB -1.321 61.885 63.200 0.010 0.000 0.786 318 S HN -0.027 nan 8.310 nan 0.000 0.508 319 F N 4.375 124.230 119.950 -0.158 0.000 2.578 319 F HA 0.309 4.828 4.527 -0.012 0.000 0.381 319 F C 0.555 176.195 175.800 -0.267 0.000 1.069 319 F CA -1.097 56.702 58.000 -0.335 0.000 1.231 319 F CB 0.219 38.803 39.000 -0.692 0.000 1.086 319 F HN 0.061 nan 8.300 nan 0.000 0.564 320 N N 6.399 124.643 118.700 -0.761 0.000 2.549 320 N HA -0.074 4.659 4.740 -0.012 0.000 0.267 320 N C 0.476 175.621 175.510 -0.609 0.000 1.182 320 N CA 0.097 52.837 53.050 -0.517 0.000 1.019 320 N CB -0.167 38.069 38.487 -0.418 0.000 1.380 320 N HN 0.719 nan 8.380 nan 0.000 0.505 321 W N 2.598 123.688 121.300 -0.350 0.000 2.342 321 W HA -0.060 4.592 4.660 -0.012 0.000 0.297 321 W C 2.079 178.502 176.519 -0.161 0.000 1.213 321 W CA 0.520 57.760 57.345 -0.175 0.000 1.251 321 W CB 0.148 29.555 29.460 -0.088 0.000 1.136 321 W HN 0.371 nan 8.180 nan 0.000 0.526 322 K N 0.542 120.972 120.400 0.049 0.000 2.062 322 K HA -0.089 4.224 4.320 -0.012 0.000 0.205 322 K C 1.777 178.346 176.600 -0.051 0.000 1.051 322 K CA 1.116 57.404 56.287 0.002 0.000 0.941 322 K CB -0.520 31.968 32.500 -0.020 0.000 0.719 322 K HN 0.207 nan 8.250 nan 0.000 0.440 323 K N 0.619 120.947 120.400 -0.120 0.000 2.209 323 K HA -0.075 4.238 4.320 -0.012 0.000 0.204 323 K C 1.442 177.966 176.600 -0.127 0.000 1.048 323 K CA 0.964 57.173 56.287 -0.131 0.000 0.940 323 K CB 0.066 32.461 32.500 -0.174 0.000 0.729 323 K HN 0.136 nan 8.250 nan 0.000 0.451 324 N N -0.425 118.173 118.700 -0.170 0.000 2.407 324 N HA 0.050 4.783 4.740 -0.012 0.000 0.182 324 N C -0.357 175.171 175.510 0.031 0.000 1.079 324 N CA 0.304 53.295 53.050 -0.097 0.000 0.882 324 N CB 0.609 38.973 38.487 -0.205 0.000 1.106 324 N HN -0.046 nan 8.380 nan 0.000 0.461 325 L N 1.970 123.229 121.223 0.060 0.000 2.401 325 L HA 0.262 4.595 4.340 -0.012 0.000 0.266 325 L C -0.489 176.437 176.870 0.093 0.000 0.991 325 L CA -1.158 53.753 54.840 0.119 0.000 0.818 325 L CB 1.906 44.093 42.059 0.213 0.000 1.321 325 L HN 0.036 nan 8.230 nan 0.000 0.413 326 D N 0.293 120.742 120.400 0.081 0.000 2.357 326 D HA 0.029 4.662 4.640 -0.012 0.000 0.242 326 D C 0.166 176.509 176.300 0.071 0.000 1.153 326 D CA -0.276 53.760 54.000 0.060 0.000 0.918 326 D CB 0.973 41.800 40.800 0.046 0.000 1.181 326 D HN 0.416 nan 8.370 nan 0.000 0.435 327 D N 0.664 121.092 120.400 0.046 0.000 2.178 327 D HA -0.105 4.528 4.640 -0.012 0.000 0.201 327 D C 1.897 178.222 176.300 0.042 0.000 0.980 327 D CA 1.927 55.948 54.000 0.036 0.000 0.842 327 D CB -0.408 40.400 40.800 0.013 0.000 0.948 327 D HN 0.589 nan 8.370 nan 0.000 0.472 328 A N 0.129 122.975 122.820 0.044 0.000 1.930 328 A HA -0.128 4.185 4.320 -0.012 0.000 0.217 328 A C 2.304 179.929 177.584 0.068 0.000 1.175 328 A CA 1.790 53.854 52.037 0.044 0.000 0.627 328 A CB -0.765 18.256 19.000 0.034 0.000 0.815 328 A HN 0.209 nan 8.150 nan 0.000 0.443 329 T N 0.504 115.116 114.554 0.096 0.000 2.737 329 T HA -0.082 4.260 4.350 -0.012 0.000 0.265 329 T C 1.793 176.631 174.700 0.231 0.000 1.038 329 T CA 1.474 63.666 62.100 0.154 0.000 1.144 329 T CB -0.424 68.549 68.868 0.173 0.000 0.866 329 T HN 0.424 nan 8.240 nan 0.000 0.434 330 I N 1.487 122.172 120.570 0.191 0.000 2.264 330 I HA -0.216 3.947 4.170 -0.012 0.000 0.248 330 I C 2.901 179.062 176.117 0.073 0.000 1.111 330 I CA 1.164 62.550 61.300 0.144 0.000 1.382 330 I CB -0.475 37.562 38.000 0.061 0.000 1.060 330 I HN 0.212 nan 8.210 nan 0.000 0.418 331 A N 1.608 124.463 122.820 0.058 0.000 1.930 331 A HA -0.203 4.110 4.320 -0.012 0.000 0.217 331 A C 2.267 179.882 177.584 0.052 0.000 1.175 331 A CA 1.759 53.815 52.037 0.032 0.000 0.627 331 A CB -0.428 18.585 19.000 0.023 0.000 0.815 331 A HN 0.565 nan 8.150 nan 0.000 0.443 332 K N -2.152 118.292 120.400 0.072 0.000 2.426 332 K HA 0.141 4.454 4.320 -0.012 0.000 0.193 332 K C 1.517 178.128 176.600 0.018 0.000 1.028 332 K CA 0.326 56.637 56.287 0.039 0.000 1.047 332 K CB -0.326 32.185 32.500 0.018 0.000 0.821 332 K HN 0.237 nan 8.250 nan 0.000 0.513 333 F N 2.891 122.801 119.950 -0.067 0.000 2.095 333 F HA -0.166 4.354 4.527 -0.012 0.000 0.298 333 F C 2.273 177.939 175.800 -0.223 0.000 1.104 333 F CA 1.833 59.775 58.000 -0.097 0.000 1.232 333 F CB 0.074 39.071 39.000 -0.005 0.000 0.987 333 F HN 0.080 nan 8.300 nan 0.000 0.475 334 Q N -0.440 119.329 119.800 -0.051 0.000 2.311 334 Q HA -0.107 4.226 4.340 -0.012 0.000 0.203 334 Q C 2.049 177.552 176.000 -0.829 0.000 0.954 334 Q CA 0.659 56.223 55.803 -0.398 0.000 0.885 334 Q CB 0.015 28.602 28.738 -0.253 0.000 0.963 334 Q HN 0.420 nan 8.270 nan 0.000 0.471 335 K N 0.860 121.044 120.400 -0.359 0.000 2.031 335 K HA -0.137 4.175 4.320 -0.012 0.000 0.205 335 K C 1.842 178.309 176.600 -0.222 0.000 1.049 335 K CA 0.944 57.124 56.287 -0.178 0.000 0.939 335 K CB 0.022 32.545 32.500 0.037 0.000 0.717 335 K HN 0.088 nan 8.250 nan 0.000 0.438 336 E N 1.418 121.479 120.200 -0.231 0.000 2.058 336 E HA -0.112 4.231 4.350 -0.012 0.000 0.194 336 E C 2.058 178.503 176.600 -0.257 0.000 0.997 336 E CA 0.933 57.199 56.400 -0.224 0.000 0.801 336 E CB -0.155 29.386 29.700 -0.266 0.000 0.746 336 E HN 0.139 nan 8.360 nan 0.000 0.450 337 L N -0.544 120.442 121.223 -0.396 0.000 2.079 337 L HA -0.150 4.182 4.340 -0.012 0.000 0.210 337 L C 2.452 179.260 176.870 -0.103 0.000 1.081 337 L CA 1.260 55.929 54.840 -0.286 0.000 0.752 337 L CB -0.717 41.019 42.059 -0.538 0.000 0.896 337 L HN 0.321 nan 8.230 nan 0.000 0.433 338 G N -0.543 108.079 108.800 -0.296 0.000 2.422 338 G HA2 -0.242 3.710 3.960 -0.012 0.000 0.218 338 G HA3 -0.242 3.710 3.960 -0.012 0.000 0.218 338 G C 1.684 176.580 174.900 -0.007 0.000 1.146 338 G CA 0.709 45.734 45.100 -0.124 0.000 0.769 338 G HN 0.480 nan 8.290 nan 0.000 0.547 339 A N 0.149 122.944 122.820 -0.042 0.000 2.172 339 A HA 0.216 4.529 4.320 -0.012 0.000 0.216 339 A C 2.291 179.848 177.584 -0.045 0.000 1.154 339 A CA 1.259 53.278 52.037 -0.029 0.000 0.701 339 A CB -0.258 18.720 19.000 -0.037 0.000 0.789 339 A HN 0.426 nan 8.150 nan 0.000 0.465 340 M N -2.224 117.352 119.600 -0.040 0.000 2.510 340 M HA 0.212 4.685 4.480 -0.012 0.000 0.256 340 M C 1.395 177.639 176.300 -0.094 0.000 1.132 340 M CA 0.993 56.264 55.300 -0.048 0.000 1.105 340 M CB 0.525 33.130 32.600 0.007 0.000 1.375 340 M HN 0.556 nan 8.290 nan 0.000 0.477 341 G N -0.477 108.266 108.800 -0.094 0.000 2.227 341 G HA2 -0.192 3.760 3.960 -0.012 0.000 0.168 341 G HA3 -0.192 3.760 3.960 -0.012 0.000 0.168 341 G C -0.375 174.468 174.900 -0.094 0.000 1.006 341 G CA -0.767 44.287 45.100 -0.075 0.000 0.684 341 G HN 0.416 nan 8.290 nan 0.000 0.489 342 Y N 2.004 122.357 120.300 0.088 0.000 2.620 342 Y HA 0.378 4.921 4.550 -0.012 0.000 0.352 342 Y C 1.629 177.588 175.900 0.097 0.000 1.140 342 Y CA -0.271 57.882 58.100 0.088 0.000 1.529 342 Y CB 0.744 39.201 38.460 -0.004 0.000 1.321 342 Y HN -0.080 nan 8.280 nan 0.000 0.501 343 K N 2.042 122.607 120.400 0.276 0.000 2.356 343 K HA 0.063 4.376 4.320 -0.012 0.000 0.195 343 K C -0.489 176.336 176.600 0.377 0.000 1.037 343 K CA 0.239 56.694 56.287 0.280 0.000 1.014 343 K CB 0.355 32.961 32.500 0.176 0.000 0.815 343 K HN 0.407 nan 8.250 nan 0.000 0.507 344 F N 2.038 122.121 119.950 0.222 0.000 2.460 344 F HA 0.284 4.804 4.527 -0.013 0.000 0.341 344 F C -0.796 175.134 175.800 0.217 0.000 1.130 344 F CA -0.677 57.461 58.000 0.230 0.000 0.962 344 F CB 1.167 40.295 39.000 0.213 0.000 1.171 344 F HN -0.177 nan 8.300 nan 0.000 0.436 345 Q N 6.147 125.775 119.800 -0.287 0.000 2.413 345 Q HA 0.709 5.042 4.340 -0.012 0.000 0.276 345 Q C -1.662 174.091 176.000 -0.412 0.000 1.099 345 Q CA -0.972 54.628 55.803 -0.337 0.000 0.814 345 Q CB 3.255 31.883 28.738 -0.185 0.000 1.379 345 Q HN 0.615 nan 8.270 nan 0.000 0.436 346 F N -1.685 117.986 119.950 -0.465 0.000 2.688 346 F HA 0.592 5.112 4.527 -0.012 0.000 0.308 346 F C -1.493 174.124 175.800 -0.305 0.000 1.117 346 F CA -1.212 56.517 58.000 -0.452 0.000 0.976 346 F CB 0.861 39.443 39.000 -0.697 0.000 1.291 346 F HN 0.320 nan 8.300 nan 0.000 0.439 347 I N 2.729 123.289 120.570 -0.017 0.000 2.297 347 I HA 0.203 4.366 4.170 -0.012 0.000 0.291 347 I C 1.111 177.322 176.117 0.157 0.000 1.033 347 I CA -0.366 60.942 61.300 0.014 0.000 1.253 347 I CB 1.896 39.898 38.000 0.002 0.000 1.396 347 I HN 0.960 nan 8.210 nan 0.000 0.476 348 T N 4.113 118.778 114.554 0.185 0.000 2.708 348 T HA -0.098 4.245 4.350 -0.012 0.000 0.266 348 T C 1.160 176.028 174.700 0.281 0.000 1.037 348 T CA 1.108 63.415 62.100 0.345 0.000 1.146 348 T CB -0.157 68.896 68.868 0.308 0.000 0.865 348 T HN 0.514 nan 8.240 nan 0.000 0.435 349 L N 0.790 122.092 121.223 0.131 0.000 2.791 349 L HA 0.535 4.868 4.340 -0.012 0.000 0.239 349 L C 2.657 179.676 176.870 0.249 0.000 1.203 349 L CA -0.050 54.836 54.840 0.078 0.000 1.002 349 L CB -0.581 41.313 42.059 -0.274 0.000 1.295 349 L HN 0.279 nan 8.230 nan 0.000 0.504 350 A N 1.240 124.202 122.820 0.236 0.000 1.892 350 A HA -0.188 4.125 4.320 -0.012 0.000 0.218 350 A C 2.386 180.097 177.584 0.212 0.000 1.188 350 A CA 2.164 54.329 52.037 0.213 0.000 0.631 350 A CB -1.003 18.085 19.000 0.147 0.000 0.822 350 A HN 0.468 nan 8.150 nan 0.000 0.447 351 G N -1.427 107.493 108.800 0.200 0.000 2.440 351 G HA2 -0.266 3.686 3.960 -0.012 0.000 0.218 351 G HA3 -0.266 3.686 3.960 -0.012 0.000 0.218 351 G C 1.494 176.501 174.900 0.178 0.000 1.154 351 G CA 1.245 46.449 45.100 0.174 0.000 0.767 351 G HN 0.589 nan 8.290 nan 0.000 0.552 352 F N 0.784 120.758 119.950 0.040 0.000 2.146 352 F HA -0.026 4.493 4.527 -0.012 0.000 0.298 352 F C 2.721 178.479 175.800 -0.070 0.000 1.096 352 F CA 1.775 59.761 58.000 -0.024 0.000 1.275 352 F CB -0.109 38.835 39.000 -0.094 0.000 1.008 352 F HN 0.164 nan 8.300 nan 0.000 0.480 353 H N -0.004 119.186 119.070 0.201 0.000 2.363 353 H HA 0.031 4.580 4.556 -0.012 0.000 0.301 353 H C 2.414 177.764 175.328 0.037 0.000 1.074 353 H CA 1.282 57.379 56.048 0.081 0.000 1.354 353 H CB -0.845 28.997 29.762 0.132 0.000 1.397 353 H HN 0.422 nan 8.280 nan 0.000 0.516 354 A N 1.199 124.119 122.820 0.167 0.000 1.902 354 A HA -0.110 4.203 4.320 -0.012 0.000 0.217 354 A C 2.608 180.241 177.584 0.080 0.000 1.181 354 A CA 1.218 53.331 52.037 0.125 0.000 0.623 354 A CB -0.853 18.207 19.000 0.101 0.000 0.818 354 A HN 0.354 nan 8.150 nan 0.000 0.443 355 L N -0.495 120.742 121.223 0.023 0.000 2.027 355 L HA -0.152 4.181 4.340 -0.012 0.000 0.206 355 L C 2.245 179.081 176.870 -0.056 0.000 1.074 355 L CA 1.630 56.460 54.840 -0.017 0.000 0.745 355 L CB -0.369 41.674 42.059 -0.026 0.000 0.898 355 L HN 0.384 nan 8.230 nan 0.000 0.433 356 N N -1.008 117.603 118.700 -0.148 0.000 2.135 356 N HA -0.234 4.499 4.740 -0.012 0.000 0.186 356 N C 1.835 177.349 175.510 0.006 0.000 1.027 356 N CA 1.589 54.546 53.050 -0.155 0.000 0.849 356 N CB -0.367 37.865 38.487 -0.425 0.000 1.002 356 N HN 0.382 nan 8.380 nan 0.000 0.425 357 Y N 2.645 122.921 120.300 -0.040 0.000 2.128 357 Y HA -0.245 4.298 4.550 -0.012 0.000 0.284 357 Y C 2.786 178.734 175.900 0.079 0.000 1.154 357 Y CA 2.006 60.126 58.100 0.033 0.000 1.149 357 Y CB -0.640 37.833 38.460 0.021 0.000 0.976 357 Y HN 0.104 nan 8.280 nan 0.000 0.505 358 S N -0.312 115.346 115.700 -0.070 0.000 2.368 358 S HA -0.275 4.188 4.470 -0.012 0.000 0.225 358 S C 2.026 176.535 174.600 -0.153 0.000 1.030 358 S CA 1.611 59.722 58.200 -0.149 0.000 0.999 358 S CB -0.758 62.428 63.200 -0.024 0.000 0.844 358 S HN 0.527 nan 8.310 nan 0.000 0.459 359 M N 0.913 120.469 119.600 -0.074 0.000 2.200 359 M HA 0.241 4.714 4.480 -0.012 0.000 0.265 359 M C 1.696 177.969 176.300 -0.045 0.000 1.066 359 M CA 0.877 56.144 55.300 -0.054 0.000 1.127 359 M CB -1.069 31.515 32.600 -0.027 0.000 1.379 359 M HN 0.399 nan 8.290 nan 0.000 0.420 360 F N 0.486 120.345 119.950 -0.152 0.000 2.102 360 F HA -0.212 4.308 4.527 -0.012 0.000 0.298 360 F C 2.073 177.785 175.800 -0.148 0.000 1.105 360 F CA 2.170 60.100 58.000 -0.117 0.000 1.239 360 F CB -0.612 38.326 39.000 -0.103 0.000 0.991 360 F HN 0.316 nan 8.300 nan 0.000 0.474 361 N N 0.628 119.222 118.700 -0.176 0.000 2.120 361 N HA -0.197 4.535 4.740 -0.012 0.000 0.188 361 N C 2.044 177.454 175.510 -0.167 0.000 1.024 361 N CA 1.459 54.360 53.050 -0.249 0.000 0.852 361 N CB -0.471 37.695 38.487 -0.535 0.000 1.003 361 N HN 0.457 nan 8.380 nan 0.000 0.424 362 L N -0.257 120.873 121.223 -0.155 0.000 2.017 362 L HA -0.102 4.231 4.340 -0.012 0.000 0.208 362 L C 1.983 178.819 176.870 -0.057 0.000 1.073 362 L CA 1.708 56.496 54.840 -0.087 0.000 0.745 362 L CB -0.629 41.380 42.059 -0.083 0.000 0.894 362 L HN 0.266 nan 8.230 nan 0.000 0.432 363 A N -1.544 121.206 122.820 -0.116 0.000 1.929 363 A HA -0.257 4.056 4.320 -0.012 0.000 0.216 363 A C 2.207 179.726 177.584 -0.109 0.000 1.176 363 A CA 1.260 53.248 52.037 -0.082 0.000 0.628 363 A CB -0.921 18.006 19.000 -0.121 0.000 0.816 363 A HN 0.595 nan 8.150 nan 0.000 0.444 364 H N -0.117 118.710 119.070 -0.406 0.000 2.319 364 H HA -0.141 4.407 4.556 -0.012 0.000 0.299 364 H C 2.322 177.551 175.328 -0.164 0.000 1.092 364 H CA 1.963 57.775 56.048 -0.393 0.000 1.302 364 H CB -0.383 29.020 29.762 -0.599 0.000 1.373 364 H HN 0.424 nan 8.280 nan 0.000 0.497 365 G N -0.337 108.463 108.800 -0.000 0.000 2.421 365 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.216 365 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.216 365 G C 1.680 176.586 174.900 0.009 0.000 1.171 365 G CA 0.811 45.920 45.100 0.014 0.000 0.775 365 G HN 0.511 nan 8.290 nan 0.000 0.543 366 Y N 2.170 122.419 120.300 -0.085 0.000 2.193 366 Y HA -0.114 4.429 4.550 -0.012 0.000 0.285 366 Y C 2.879 178.721 175.900 -0.097 0.000 1.166 366 Y CA 1.183 59.242 58.100 -0.068 0.000 1.181 366 Y CB -0.365 38.061 38.460 -0.057 0.000 0.976 366 Y HN 0.254 nan 8.280 nan 0.000 0.520 367 A N -0.244 122.496 122.820 -0.133 0.000 2.015 367 A HA -0.126 4.187 4.320 -0.012 0.000 0.219 367 A C 2.212 179.658 177.584 -0.230 0.000 1.163 367 A CA 1.784 53.689 52.037 -0.219 0.000 0.646 367 A CB -0.323 18.551 19.000 -0.210 0.000 0.806 367 A HN 0.543 nan 8.150 nan 0.000 0.448 368 R N -1.778 118.599 120.500 -0.205 0.000 2.257 368 R HA 0.064 4.396 4.340 -0.012 0.000 0.195 368 R C 1.591 177.820 176.300 -0.117 0.000 0.921 368 R CA 1.208 57.212 56.100 -0.160 0.000 1.069 368 R CB 0.173 30.375 30.300 -0.164 0.000 1.115 368 R HN 0.574 nan 8.270 nan 0.000 0.571 369 T N -2.573 111.922 114.554 -0.099 0.000 3.040 369 T HA 0.240 4.582 4.350 -0.012 0.000 0.266 369 T C 0.342 175.000 174.700 -0.071 0.000 1.005 369 T CA -0.352 61.711 62.100 -0.062 0.000 0.906 369 T CB 0.515 69.373 68.868 -0.016 0.000 1.082 369 T HN -0.045 nan 8.240 nan 0.000 0.531 370 Q N 0.549 120.252 119.800 -0.162 0.000 2.015 370 Q HA -0.254 4.079 4.340 -0.012 0.000 0.393 370 Q C 1.371 177.420 176.000 0.083 0.000 0.701 370 Q CA 2.082 57.742 55.803 -0.238 0.000 0.921 370 Q CB -1.443 27.154 28.738 -0.235 0.000 2.909 370 Q HN 0.301 nan 8.270 nan 0.000 0.814 371 M N 0.213 119.873 119.600 0.100 0.000 2.175 371 M HA -0.069 4.404 4.480 -0.012 0.000 0.264 371 M C 2.021 178.435 176.300 0.191 0.000 1.063 371 M CA 2.232 57.651 55.300 0.199 0.000 1.119 371 M CB -1.294 31.385 32.600 0.132 0.000 1.377 371 M HN 0.577 nan 8.290 nan 0.000 0.415 372 S N 1.264 117.030 115.700 0.108 0.000 2.387 372 S HA -0.150 4.313 4.470 -0.012 0.000 0.230 372 S C 2.131 176.779 174.600 0.079 0.000 1.035 372 S CA 1.371 59.618 58.200 0.079 0.000 1.014 372 S CB -0.851 62.374 63.200 0.043 0.000 0.836 372 S HN 0.531 nan 8.310 nan 0.000 0.466 373 A N 1.342 124.227 122.820 0.108 0.000 1.902 373 A HA -0.000 4.312 4.320 -0.012 0.000 0.217 373 A C 1.933 179.576 177.584 0.098 0.000 1.181 373 A CA 1.504 53.601 52.037 0.100 0.000 0.623 373 A CB -0.932 18.152 19.000 0.140 0.000 0.818 373 A HN 0.520 nan 8.150 nan 0.000 0.443 374 F N 0.606 120.577 119.950 0.036 0.000 2.234 374 F HA -0.087 4.434 4.527 -0.011 0.000 0.299 374 F C 2.075 177.852 175.800 -0.039 0.000 1.087 374 F CA 1.595 59.581 58.000 -0.024 0.000 1.340 374 F CB -0.084 38.899 39.000 -0.028 0.000 1.031 374 F HN 0.017 nan 8.300 nan 0.000 0.500 375 V N 0.316 120.217 119.914 -0.022 0.000 2.515 375 V HA -0.216 3.897 4.120 -0.012 0.000 0.250 375 V C 2.407 178.396 176.094 -0.174 0.000 1.058 375 V CA 1.794 64.034 62.300 -0.100 0.000 1.064 375 V CB -0.655 31.195 31.823 0.046 0.000 0.675 375 V HN 0.266 nan 8.190 nan 0.000 0.461 376 E N 0.085 120.210 120.200 -0.125 0.000 2.085 376 E HA -0.242 4.100 4.350 -0.012 0.000 0.194 376 E C 2.148 178.624 176.600 -0.208 0.000 0.994 376 E CA 1.413 57.740 56.400 -0.121 0.000 0.801 376 E CB -0.326 29.333 29.700 -0.069 0.000 0.743 376 E HN 0.485 nan 8.360 nan 0.000 0.453 377 L N 1.284 122.321 121.223 -0.309 0.000 2.056 377 L HA -0.159 4.173 4.340 -0.012 0.000 0.207 377 L C 2.418 178.989 176.870 -0.499 0.000 1.078 377 L CA 1.855 56.469 54.840 -0.377 0.000 0.749 377 L CB -0.642 41.168 42.059 -0.413 0.000 0.901 377 L HN 0.076 nan 8.230 nan 0.000 0.433 378 Q N -1.400 117.983 119.800 -0.695 0.000 2.124 378 Q HA -0.218 4.115 4.340 -0.012 0.000 0.202 378 Q C 2.147 177.637 176.000 -0.851 0.000 0.977 378 Q CA 1.456 56.777 55.803 -0.803 0.000 0.850 378 Q CB 0.003 28.297 28.738 -0.739 0.000 0.901 378 Q HN 0.568 nan 8.270 nan 0.000 0.429 379 Q N -0.276 119.274 119.800 -0.417 0.000 2.084 379 Q HA -0.123 4.210 4.340 -0.012 0.000 0.202 379 Q C 2.010 177.925 176.000 -0.142 0.000 0.978 379 Q CA 1.425 57.147 55.803 -0.135 0.000 0.844 379 Q CB -0.396 28.335 28.738 -0.011 0.000 0.898 379 Q HN 0.465 nan 8.270 nan 0.000 0.426 380 A N 1.166 123.866 122.820 -0.200 0.000 1.940 380 A HA -0.214 4.099 4.320 -0.012 0.000 0.219 380 A C 1.941 179.399 177.584 -0.211 0.000 1.176 380 A CA 1.600 53.535 52.037 -0.171 0.000 0.631 380 A CB -0.425 18.467 19.000 -0.180 0.000 0.814 380 A HN 0.403 nan 8.150 nan 0.000 0.446 381 E N -1.201 118.807 120.200 -0.319 0.000 2.208 381 E HA -0.094 4.249 4.350 -0.012 0.000 0.193 381 E C 1.575 178.156 176.600 -0.031 0.000 0.988 381 E CA 0.876 57.120 56.400 -0.259 0.000 0.828 381 E CB -0.234 29.321 29.700 -0.242 0.000 0.763 381 E HN 0.817 nan 8.360 nan 0.000 0.478 382 F N 0.656 120.623 119.950 0.029 0.000 2.206 382 F HA -0.073 4.446 4.527 -0.013 0.000 0.298 382 F C 2.519 178.343 175.800 0.041 0.000 1.090 382 F CA 0.277 58.307 58.000 0.051 0.000 1.323 382 F CB -0.086 38.928 39.000 0.023 0.000 1.028 382 F HN 0.042 nan 8.300 nan 0.000 0.492 383 A N 0.240 123.168 122.820 0.180 0.000 1.972 383 A HA -0.089 4.224 4.320 -0.012 0.000 0.219 383 A C 2.170 179.798 177.584 0.073 0.000 1.169 383 A CA 1.598 53.693 52.037 0.097 0.000 0.635 383 A CB -0.940 18.085 19.000 0.041 0.000 0.810 383 A HN 0.308 nan 8.150 nan 0.000 0.446 384 A N -0.827 122.028 122.820 0.057 0.000 2.251 384 A HA 0.495 4.808 4.320 -0.012 0.000 0.209 384 A C 2.127 179.824 177.584 0.188 0.000 1.187 384 A CA 1.102 53.173 52.037 0.056 0.000 0.823 384 A CB -0.594 18.340 19.000 -0.110 0.000 0.846 384 A HN 0.842 nan 8.150 nan 0.000 0.486 385 A N 0.700 123.654 122.820 0.223 0.000 1.933 385 A HA -0.169 4.144 4.320 -0.012 0.000 0.218 385 A C 1.652 179.317 177.584 0.136 0.000 1.175 385 A CA 1.698 53.864 52.037 0.214 0.000 0.628 385 A CB -0.440 18.684 19.000 0.208 0.000 0.814 385 A HN 0.446 nan 8.150 nan 0.000 0.444 386 D N 0.146 120.609 120.400 0.105 0.000 2.158 386 D HA -0.163 4.470 4.640 -0.012 0.000 0.197 386 D C 1.560 177.900 176.300 0.067 0.000 0.995 386 D CA 1.571 55.613 54.000 0.070 0.000 0.846 386 D CB -0.248 40.584 40.800 0.053 0.000 0.941 386 D HN 0.544 nan 8.370 nan 0.000 0.456 387 K N -0.936 119.513 120.400 0.080 0.000 2.404 387 K HA 0.252 4.565 4.320 -0.012 0.000 0.194 387 K C 1.094 177.743 176.600 0.082 0.000 1.023 387 K CA 0.505 56.833 56.287 0.067 0.000 1.094 387 K CB 1.094 33.627 32.500 0.055 0.000 0.841 387 K HN 0.187 nan 8.250 nan 0.000 0.523 388 G N 1.404 110.268 108.800 0.107 0.000 2.205 388 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.180 388 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.180 388 G C -0.361 174.629 174.900 0.150 0.000 1.004 388 G CA -0.710 44.450 45.100 0.100 0.000 0.670 388 G HN 0.252 nan 8.290 nan 0.000 0.496 389 F N 3.615 123.588 119.950 0.038 0.000 2.466 389 F HA 0.506 5.026 4.527 -0.012 0.000 0.363 389 F C 1.608 177.442 175.800 0.058 0.000 1.109 389 F CA 0.802 58.828 58.000 0.043 0.000 1.161 389 F CB 1.228 40.247 39.000 0.032 0.000 1.117 389 F HN 0.111 nan 8.300 nan 0.000 0.539 390 T N 1.803 116.098 114.554 -0.432 0.000 3.054 390 T HA 0.256 4.599 4.350 -0.012 0.000 0.255 390 T C 1.670 176.099 174.700 -0.451 0.000 1.035 390 T CA 0.396 62.316 62.100 -0.301 0.000 0.941 390 T CB 0.089 68.878 68.868 -0.132 0.000 1.026 390 T HN 0.540 nan 8.240 nan 0.000 0.533 391 A N 1.919 124.138 122.820 -1.003 0.000 2.172 391 A HA 0.192 4.505 4.320 -0.012 0.000 0.216 391 A C 2.452 179.895 177.584 -0.235 0.000 1.154 391 A CA 1.190 52.850 52.037 -0.629 0.000 0.701 391 A CB -0.920 17.650 19.000 -0.716 0.000 0.789 391 A HN 0.711 nan 8.150 nan 0.000 0.465 392 V N -2.238 117.586 119.914 -0.151 0.000 2.515 392 V HA -0.054 4.058 4.120 -0.012 0.000 0.250 392 V C 0.997 177.185 176.094 0.156 0.000 1.058 392 V CA 1.480 63.837 62.300 0.095 0.000 1.064 392 V CB -0.803 31.154 31.823 0.223 0.000 0.675 392 V HN 0.414 nan 8.190 nan 0.000 0.461 393 K N 2.276 122.734 120.400 0.097 0.000 2.243 393 K HA 0.084 4.397 4.320 -0.012 0.000 0.232 393 K C 1.314 177.971 176.600 0.095 0.000 1.237 393 K CA 0.276 56.633 56.287 0.117 0.000 1.161 393 K CB -0.224 32.305 32.500 0.048 0.000 1.505 393 K HN 0.767 nan 8.250 nan 0.000 0.271 394 H N 0.395 119.468 119.070 0.005 0.000 2.428 394 H HA -0.061 4.488 4.556 -0.012 0.000 0.296 394 H C 0.961 176.291 175.328 0.003 0.000 1.062 394 H CA 0.845 56.892 56.048 -0.003 0.000 1.350 394 H CB 0.346 30.121 29.762 0.023 0.000 1.403 394 H HN 0.386 nan 8.280 nan 0.000 0.533 395 Q N 0.983 120.455 119.800 -0.547 0.000 2.172 395 Q HA -0.039 4.294 4.340 -0.012 0.000 0.200 395 Q C 2.485 178.403 176.000 -0.136 0.000 0.964 395 Q CA 0.660 56.237 55.803 -0.376 0.000 0.855 395 Q CB -0.081 28.433 28.738 -0.374 0.000 0.918 395 Q HN 0.541 nan 8.270 nan 0.000 0.444 396 R N 0.937 121.382 120.500 -0.092 0.000 2.075 396 R HA -0.154 4.179 4.340 -0.012 0.000 0.232 396 R C 1.893 178.168 176.300 -0.041 0.000 1.126 396 R CA 1.321 57.397 56.100 -0.039 0.000 0.963 396 R CB 0.102 30.387 30.300 -0.026 0.000 0.858 396 R HN 0.068 nan 8.270 nan 0.000 0.435 397 E N 0.143 120.311 120.200 -0.055 0.000 2.085 397 E HA -0.154 4.189 4.350 -0.012 0.000 0.194 397 E C 1.572 178.136 176.600 -0.061 0.000 0.994 397 E CA 1.747 58.106 56.400 -0.069 0.000 0.801 397 E CB 0.095 29.755 29.700 -0.066 0.000 0.743 397 E HN 0.349 nan 8.360 nan 0.000 0.453 398 V N -3.507 116.391 119.914 -0.028 0.000 3.596 398 V HA 0.459 4.572 4.120 -0.012 0.000 0.289 398 V C 1.155 177.289 176.094 0.067 0.000 1.336 398 V CA 0.485 62.786 62.300 0.003 0.000 1.137 398 V CB -0.177 31.653 31.823 0.011 0.000 0.966 398 V HN 0.302 nan 8.190 nan 0.000 0.428 399 G N 0.004 108.844 108.800 0.065 0.000 2.131 399 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.223 399 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.223 399 G C 0.507 175.580 174.900 0.288 0.000 0.990 399 G CA 0.485 45.683 45.100 0.162 0.000 0.671 399 G HN 0.483 nan 8.290 nan 0.000 0.521 400 T N 0.310 114.959 114.554 0.158 0.000 2.759 400 T HA -0.018 4.325 4.350 -0.012 0.000 0.269 400 T C 2.593 177.369 174.700 0.127 0.000 1.042 400 T CA 2.337 64.517 62.100 0.134 0.000 1.140 400 T CB -0.442 68.437 68.868 0.019 0.000 0.864 400 T HN 0.972 nan 8.240 nan 0.000 0.455 401 G N 0.123 108.975 108.800 0.087 0.000 2.433 401 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.216 401 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.216 401 G C 1.345 176.287 174.900 0.070 0.000 1.186 401 G CA 0.892 46.029 45.100 0.063 0.000 0.779 401 G HN 0.544 nan 8.290 nan 0.000 0.543 402 Y N 0.796 121.065 120.300 -0.051 0.000 2.114 402 Y HA -0.139 4.403 4.550 -0.014 0.000 0.282 402 Y C 2.404 178.202 175.900 -0.169 0.000 1.165 402 Y CA 1.858 59.866 58.100 -0.153 0.000 1.148 402 Y CB -0.446 37.837 38.460 -0.295 0.000 0.972 402 Y HN 0.180 nan 8.280 nan 0.000 0.504 403 F N 0.303 120.240 119.950 -0.022 0.000 2.325 403 F HA -0.140 4.387 4.527 0.000 0.000 0.299 403 F C 2.042 177.770 175.800 -0.119 0.000 1.090 403 F CA 1.245 59.178 58.000 -0.111 0.000 1.392 403 F CB -0.284 38.732 39.000 0.026 0.000 1.053 403 F HN 0.076 nan 8.300 nan 0.000 0.521 404 D N 0.326 120.776 120.400 0.083 0.000 2.097 404 D HA -0.161 4.472 4.640 -0.012 0.000 0.195 404 D C 2.361 178.637 176.300 -0.039 0.000 0.989 404 D CA 1.389 55.403 54.000 0.023 0.000 0.827 404 D CB -0.623 40.190 40.800 0.023 0.000 0.966 404 D HN 0.179 nan 8.370 nan 0.000 0.456 405 A N 0.417 123.183 122.820 -0.091 0.000 1.917 405 A HA -0.196 4.117 4.320 -0.012 0.000 0.219 405 A C 2.454 179.947 177.584 -0.152 0.000 1.182 405 A CA 1.630 53.593 52.037 -0.122 0.000 0.633 405 A CB -0.802 18.107 19.000 -0.151 0.000 0.819 405 A HN 0.176 nan 8.150 nan 0.000 0.448 406 V N -0.628 119.145 119.914 -0.234 0.000 2.358 406 V HA -0.195 3.918 4.120 -0.012 0.000 0.246 406 V C 2.685 178.739 176.094 -0.067 0.000 1.047 406 V CA 2.362 64.549 62.300 -0.188 0.000 1.035 406 V CB -1.323 30.360 31.823 -0.234 0.000 0.658 406 V HN 0.596 nan 8.190 nan 0.000 0.452 407 T N -0.348 114.190 114.554 -0.028 0.000 2.788 407 T HA -0.231 4.112 4.350 -0.012 0.000 0.268 407 T C 1.928 176.619 174.700 -0.014 0.000 1.044 407 T CA 1.549 63.647 62.100 -0.004 0.000 1.139 407 T CB -0.234 68.641 68.868 0.011 0.000 0.867 407 T HN 0.550 nan 8.240 nan 0.000 0.454 408 Q N 0.290 120.075 119.800 -0.024 0.000 2.172 408 Q HA -0.040 4.292 4.340 -0.012 0.000 0.200 408 Q C 2.560 178.546 176.000 -0.023 0.000 0.964 408 Q CA 1.206 56.996 55.803 -0.021 0.000 0.855 408 Q CB -0.288 28.436 28.738 -0.023 0.000 0.918 408 Q HN 0.445 nan 8.270 nan 0.000 0.444 409 T N 0.550 115.083 114.554 -0.034 0.000 2.759 409 T HA -0.115 4.227 4.350 -0.012 0.000 0.269 409 T C 1.998 176.688 174.700 -0.017 0.000 1.042 409 T CA 1.322 63.405 62.100 -0.029 0.000 1.140 409 T CB -0.116 68.727 68.868 -0.042 0.000 0.864 409 T HN 0.062 nan 8.240 nan 0.000 0.455 410 V N 1.039 120.944 119.914 -0.015 0.000 2.407 410 V HA 0.010 4.123 4.120 -0.012 0.000 0.245 410 V C 1.090 177.182 176.094 -0.004 0.000 1.041 410 V CA 1.082 63.378 62.300 -0.006 0.000 1.040 410 V CB -0.340 31.483 31.823 -0.001 0.000 0.671 410 V HN 0.509 nan 8.190 nan 0.000 0.455 411 E N 1.270 121.466 120.200 -0.005 0.000 2.026 411 E HA 0.595 4.938 4.350 -0.012 0.000 0.253 411 E C 0.160 176.757 176.600 -0.005 0.000 1.056 411 E CA 0.002 56.399 56.400 -0.004 0.000 0.927 411 E CB 0.375 30.073 29.700 -0.003 0.000 1.172 411 E HN 0.526 nan 8.360 nan 0.000 0.445 412 R N 0.000 120.497 120.500 -0.004 0.000 2.786 412 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 412 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 412 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 412 R HN 0.000 nan 8.270 nan 0.000 0.535