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 2cxo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAALTRNPQF QKLLEWHRAN SANLKLRELF EADPERFNNF SLNLNTNHGH DATA SEQUENCE ILVDYSKNLV SKEVMQMLVE LAKSRGVEAA RDNMFSGSKI NYTEDRAVLH DATA SEQUENCE VALRNRSNTP IKVDGKDVMP EVNRVLDKMK SFCQRVRSGD WKGYTGKSIT DATA SEQUENCE DIINIGIGGS DLGPLMVTEA LKPYSKGGPR VWFVSNIDGT HIAKTLASLS DATA SEQUENCE PETSLFIIAS KTFTTQETIT NAETAKEWFL EAAKDPSAVA KHFVALSTNT DATA SEQUENCE AKVKEFGIDP QNMFEFWDWV GGRYSLWSAI GLSIALHVGF DHFEQLLSGA DATA SEQUENCE HWMDQHFLKT PLEKNAPVLL ALLGIWYINC YGCETHALLP YDQYMHRFAA DATA SEQUENCE YFQQGDMESN GKYITKSGAR VDHQTGPIVW GEPGTNGQHA FYQLIHQGTK DATA SEQUENCE MIPCDFLIPV QTQHPIRKGL HHKILLANFL AQTEALMKGK LPEEARKELQ DATA SEQUENCE AAGKSPEDLE KLLPHKVFEG NRPTNSIVFT KLTPFILGAL IAMYEHKIFV DATA SEQUENCE QGIMWDINSF DQWGVELGKQ LAKKIEPELE GSSAVTSHDS STNGLISFIK DATA SEQUENCE QQRDTKL 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 A N 0.426 123.294 122.820 0.079 0.000 2.485 2 A HA 0.952 5.239 4.320 -0.055 0.000 0.292 2 A C 0.673 178.300 177.584 0.070 0.000 1.147 2 A CA 0.180 52.270 52.037 0.088 0.000 0.750 2 A CB 0.980 20.075 19.000 0.158 0.000 1.331 2 A HN 1.100 nan 8.150 nan 0.000 0.419 3 A N -0.350 122.506 122.820 0.060 0.000 1.892 3 A HA -0.102 4.185 4.320 -0.055 0.000 0.218 3 A C 1.967 179.538 177.584 -0.022 0.000 1.188 3 A CA 2.267 54.318 52.037 0.023 0.000 0.631 3 A CB -0.855 18.158 19.000 0.022 0.000 0.822 3 A HN 1.440 nan 8.150 nan 0.000 0.447 4 L N 0.370 121.538 121.223 -0.091 0.000 2.017 4 L HA -0.134 4.173 4.340 -0.055 0.000 0.208 4 L C 2.716 179.382 176.870 -0.340 0.000 1.073 4 L CA 3.044 57.696 54.840 -0.312 0.000 0.745 4 L CB -1.013 40.650 42.059 -0.661 0.000 0.894 4 L HN 0.569 nan 8.230 nan 0.000 0.432 5 T N -3.483 110.931 114.554 -0.232 0.000 2.995 5 T HA -0.117 4.200 4.350 -0.055 0.000 0.269 5 T C 1.921 176.697 174.700 0.126 0.000 1.091 5 T CA 0.884 62.976 62.100 -0.013 0.000 1.128 5 T CB -0.444 68.477 68.868 0.088 0.000 0.891 5 T HN 0.345 nan 8.240 nan 0.000 0.492 6 R N 1.251 121.793 120.500 0.070 0.000 2.297 6 R HA 0.191 4.498 4.340 -0.055 0.000 0.197 6 R C 0.780 177.130 176.300 0.082 0.000 0.943 6 R CA -0.134 56.012 56.100 0.076 0.000 1.038 6 R CB -0.032 30.298 30.300 0.050 0.000 0.957 6 R HN 0.353 nan 8.270 nan 0.000 0.484 7 N N 1.835 120.592 118.700 0.095 0.000 2.458 7 N HA 0.022 4.729 4.740 -0.055 0.000 0.270 7 N C -1.829 173.767 175.510 0.143 0.000 1.102 7 N CA -1.542 51.568 53.050 0.100 0.000 0.967 7 N CB 1.525 40.060 38.487 0.081 0.000 1.078 7 N HN -0.109 nan 8.380 nan 0.000 0.471 8 P HA -0.091 nan 4.420 nan 0.000 0.219 8 P C 0.664 178.011 177.300 0.078 0.000 1.150 8 P CA 1.199 64.347 63.100 0.081 0.000 0.814 8 P CB 0.551 32.282 31.700 0.051 0.000 0.787 9 Q N -1.194 118.653 119.800 0.079 0.000 2.167 9 Q HA -0.083 4.224 4.340 -0.055 0.000 0.202 9 Q C 1.952 178.011 176.000 0.098 0.000 0.970 9 Q CA 1.137 56.979 55.803 0.064 0.000 0.855 9 Q CB -1.218 27.546 28.738 0.043 0.000 0.911 9 Q HN 0.232 nan 8.270 nan 0.000 0.438 10 F N 1.021 120.983 119.950 0.019 0.000 2.146 10 F HA -0.182 4.311 4.527 -0.056 0.000 0.298 10 F C 1.902 177.739 175.800 0.061 0.000 1.096 10 F CA 1.464 59.485 58.000 0.036 0.000 1.275 10 F CB -0.051 38.959 39.000 0.016 0.000 1.008 10 F HN 0.052 nan 8.300 nan 0.000 0.480 11 Q N 0.214 120.046 119.800 0.053 0.000 2.096 11 Q HA -0.261 4.046 4.340 -0.055 0.000 0.204 11 Q C 2.290 178.257 176.000 -0.054 0.000 0.982 11 Q CA 1.976 57.768 55.803 -0.019 0.000 0.850 11 Q CB -0.325 28.460 28.738 0.078 0.000 0.901 11 Q HN 0.427 nan 8.270 nan 0.000 0.422 12 K N 0.620 121.016 120.400 -0.007 0.000 2.026 12 K HA -0.192 4.095 4.320 -0.055 0.000 0.208 12 K C 2.054 178.689 176.600 0.057 0.000 1.048 12 K CA 0.962 57.269 56.287 0.034 0.000 0.929 12 K CB -0.117 32.404 32.500 0.035 0.000 0.713 12 K HN 0.099 nan 8.250 nan 0.000 0.439 13 L N 1.201 122.414 121.223 -0.017 0.000 2.017 13 L HA -0.165 4.142 4.340 -0.055 0.000 0.208 13 L C 2.193 179.121 176.870 0.098 0.000 1.073 13 L CA 1.324 56.189 54.840 0.042 0.000 0.745 13 L CB -0.558 41.487 42.059 -0.022 0.000 0.894 13 L HN 0.240 nan 8.230 nan 0.000 0.432 14 L N -0.396 120.695 121.223 -0.219 0.000 2.017 14 L HA -0.210 4.097 4.340 -0.055 0.000 0.208 14 L C 2.502 179.382 176.870 0.017 0.000 1.073 14 L CA 1.983 56.697 54.840 -0.210 0.000 0.745 14 L CB -0.787 41.001 42.059 -0.452 0.000 0.894 14 L HN 0.409 nan 8.230 nan 0.000 0.432 15 E N -1.170 119.048 120.200 0.030 0.000 2.077 15 E HA -0.308 4.008 4.350 -0.055 0.000 0.193 15 E C 2.017 178.695 176.600 0.130 0.000 0.989 15 E CA 1.725 58.164 56.400 0.067 0.000 0.800 15 E CB -0.713 29.019 29.700 0.052 0.000 0.746 15 E HN 0.566 nan 8.360 nan 0.000 0.452 16 W N 0.754 122.076 121.300 0.037 0.000 2.335 16 W HA -0.227 4.399 4.660 -0.056 0.000 0.311 16 W C 2.526 179.114 176.519 0.115 0.000 1.213 16 W CA 2.270 59.658 57.345 0.072 0.000 1.274 16 W CB -0.518 28.992 29.460 0.084 0.000 1.148 16 W HN 0.293 nan 8.180 nan 0.000 0.498 17 H N 0.603 119.958 119.070 0.475 0.000 2.319 17 H HA -0.155 4.368 4.556 -0.056 0.000 0.299 17 H C 2.258 177.548 175.328 -0.064 0.000 1.092 17 H CA 2.247 58.437 56.048 0.236 0.000 1.302 17 H CB -0.144 29.585 29.762 -0.054 0.000 1.373 17 H HN 0.163 nan 8.280 nan 0.000 0.497 18 R N -0.070 120.454 120.500 0.039 0.000 2.081 18 R HA -0.087 4.220 4.340 -0.055 0.000 0.235 18 R C 2.511 178.720 176.300 -0.150 0.000 1.131 18 R CA 1.168 57.239 56.100 -0.048 0.000 0.960 18 R CB -0.266 30.033 30.300 -0.002 0.000 0.856 18 R HN 0.325 nan 8.270 nan 0.000 0.436 19 A N 0.656 123.362 122.820 -0.190 0.000 2.016 19 A HA -0.041 4.246 4.320 -0.055 0.000 0.217 19 A C 1.462 178.824 177.584 -0.369 0.000 1.162 19 A CA 1.012 52.900 52.037 -0.248 0.000 0.662 19 A CB 0.068 18.923 19.000 -0.242 0.000 0.812 19 A HN 0.261 nan 8.150 nan 0.000 0.450 20 N N -1.128 117.235 118.700 -0.563 0.000 2.239 20 N HA -0.039 4.668 4.740 -0.055 0.000 0.208 20 N C 1.647 176.881 175.510 -0.461 0.000 1.200 20 N CA 1.034 53.650 53.050 -0.723 0.000 0.895 20 N CB 0.152 37.648 38.487 -1.652 0.000 1.085 20 N HN 0.511 nan 8.380 nan 0.000 0.500 21 S N 1.012 116.479 115.700 -0.387 0.000 2.419 21 S HA -0.052 4.385 4.470 -0.055 0.000 0.235 21 S C 2.015 176.582 174.600 -0.055 0.000 1.019 21 S CA 1.014 59.085 58.200 -0.214 0.000 0.982 21 S CB -0.196 62.474 63.200 -0.883 0.000 0.789 21 S HN 0.258 nan 8.310 nan 0.000 0.490 22 A N 2.196 124.950 122.820 -0.110 0.000 2.121 22 A HA 0.034 4.321 4.320 -0.055 0.000 0.218 22 A C 1.927 179.512 177.584 0.002 0.000 1.154 22 A CA 1.189 53.208 52.037 -0.029 0.000 0.679 22 A CB -0.842 18.126 19.000 -0.053 0.000 0.795 22 A HN 0.771 nan 8.150 nan 0.000 0.458 23 N N -0.662 118.025 118.700 -0.022 0.000 2.457 23 N HA 0.126 4.833 4.740 -0.055 0.000 0.180 23 N C -0.275 175.284 175.510 0.082 0.000 1.050 23 N CA -0.100 52.955 53.050 0.009 0.000 0.906 23 N CB -0.028 38.438 38.487 -0.035 0.000 0.968 23 N HN 0.370 nan 8.380 nan 0.000 0.445 24 L N 1.851 123.161 121.223 0.146 0.000 2.325 24 L HA 0.222 4.528 4.340 -0.055 0.000 0.284 24 L C -0.265 176.712 176.870 0.178 0.000 1.089 24 L CA 0.188 55.157 54.840 0.216 0.000 0.836 24 L CB 0.516 42.795 42.059 0.366 0.000 1.184 24 L HN -0.039 nan 8.230 nan 0.000 0.444 25 K N 4.126 124.611 120.400 0.141 0.000 2.507 25 K HA 0.323 4.610 4.320 -0.055 0.000 0.252 25 K C 0.517 177.195 176.600 0.129 0.000 0.943 25 K CA -0.675 55.685 56.287 0.123 0.000 0.808 25 K CB 2.467 35.023 32.500 0.092 0.000 1.142 25 K HN 0.452 nan 8.250 nan 0.000 0.426 26 L N 1.658 122.969 121.223 0.146 0.000 2.012 26 L HA -0.206 4.101 4.340 -0.055 0.000 0.210 26 L C 2.567 179.586 176.870 0.248 0.000 1.073 26 L CA 1.553 56.514 54.840 0.202 0.000 0.748 26 L CB -0.366 41.803 42.059 0.185 0.000 0.891 26 L HN 0.670 nan 8.230 nan 0.000 0.431 27 R N 0.408 120.996 120.500 0.147 0.000 2.096 27 R HA -0.226 4.081 4.340 -0.055 0.000 0.240 27 R C 2.181 178.564 176.300 0.139 0.000 1.139 27 R CA 2.074 58.245 56.100 0.118 0.000 0.952 27 R CB -0.141 30.197 30.300 0.063 0.000 0.854 27 R HN 0.458 nan 8.270 nan 0.000 0.436 28 E N 0.154 120.419 120.200 0.109 0.000 2.072 28 E HA -0.176 4.141 4.350 -0.055 0.000 0.191 28 E C 2.149 178.792 176.600 0.072 0.000 0.985 28 E CA 1.166 57.616 56.400 0.083 0.000 0.801 28 E CB -0.082 29.657 29.700 0.067 0.000 0.750 28 E HN 0.346 nan 8.360 nan 0.000 0.452 29 L N -0.092 121.168 121.223 0.062 0.000 2.042 29 L HA -0.190 4.117 4.340 -0.055 0.000 0.210 29 L C 2.242 179.037 176.870 -0.126 0.000 1.076 29 L CA 1.178 55.983 54.840 -0.057 0.000 0.749 29 L CB -0.327 41.650 42.059 -0.137 0.000 0.893 29 L HN 0.103 nan 8.230 nan 0.000 0.432 30 F N -0.334 119.591 119.950 -0.042 0.000 2.206 30 F HA -0.136 4.360 4.527 -0.051 0.000 0.298 30 F C 2.688 178.481 175.800 -0.013 0.000 1.090 30 F CA 0.965 58.944 58.000 -0.034 0.000 1.323 30 F CB -0.154 38.827 39.000 -0.031 0.000 1.028 30 F HN -0.001 nan 8.300 nan 0.000 0.492 31 E N 0.089 120.390 120.200 0.167 0.000 2.110 31 E HA -0.146 4.171 4.350 -0.055 0.000 0.193 31 E C 2.272 178.908 176.600 0.060 0.000 0.988 31 E CA 1.111 57.569 56.400 0.098 0.000 0.804 31 E CB -0.395 29.349 29.700 0.074 0.000 0.745 31 E HN 0.330 nan 8.360 nan 0.000 0.458 32 A N 0.541 123.385 122.820 0.039 0.000 2.169 32 A HA -0.058 4.229 4.320 -0.055 0.000 0.212 32 A C 0.442 178.033 177.584 0.011 0.000 1.153 32 A CA 0.564 52.614 52.037 0.022 0.000 0.756 32 A CB 0.262 19.271 19.000 0.016 0.000 0.813 32 A HN 0.026 nan 8.150 nan 0.000 0.471 33 D N -1.445 118.954 120.400 -0.002 0.000 2.328 33 D HA 0.246 4.853 4.640 -0.055 0.000 0.243 33 D C -2.198 174.109 176.300 0.012 0.000 1.324 33 D CA -1.448 52.546 54.000 -0.010 0.000 0.966 33 D CB 1.388 42.153 40.800 -0.057 0.000 1.324 33 D HN -0.043 nan 8.370 nan 0.000 0.549 34 P HA -0.061 nan 4.420 nan 0.000 0.226 34 P C 0.539 177.894 177.300 0.093 0.000 1.153 34 P CA 0.604 63.750 63.100 0.077 0.000 0.777 34 P CB 0.549 32.287 31.700 0.062 0.000 0.794 35 E N -0.369 119.874 120.200 0.072 0.000 2.476 35 E HA 0.009 4.326 4.350 -0.055 0.000 0.191 35 E C 1.900 178.559 176.600 0.099 0.000 1.064 35 E CA -0.097 56.355 56.400 0.088 0.000 0.866 35 E CB -0.230 29.508 29.700 0.063 0.000 0.952 35 E HN 0.314 nan 8.360 nan 0.000 0.492 36 R N 0.144 120.670 120.500 0.044 0.000 2.080 36 R HA -0.174 4.133 4.340 -0.055 0.000 0.236 36 R C 2.124 178.462 176.300 0.064 0.000 1.137 36 R CA 1.385 57.439 56.100 -0.077 0.000 0.943 36 R CB -0.393 29.553 30.300 -0.591 0.000 0.846 36 R HN 0.159 nan 8.270 nan 0.000 0.431 37 F N 2.050 122.024 119.950 0.040 0.000 2.091 37 F HA -0.267 4.228 4.527 -0.054 0.000 0.299 37 F C 1.792 177.627 175.800 0.059 0.000 1.103 37 F CA 1.932 59.988 58.000 0.094 0.000 1.228 37 F CB -0.470 38.614 39.000 0.139 0.000 0.984 37 F HN 0.115 nan 8.300 nan 0.000 0.477 38 N N 0.800 119.514 118.700 0.024 0.000 2.149 38 N HA -0.192 4.515 4.740 -0.055 0.000 0.188 38 N C 1.212 176.620 175.510 -0.171 0.000 1.019 38 N CA 1.549 54.538 53.050 -0.101 0.000 0.857 38 N CB -0.630 37.894 38.487 0.061 0.000 0.997 38 N HN 0.414 nan 8.380 nan 0.000 0.426 39 N N -0.557 118.094 118.700 -0.082 0.000 2.373 39 N HA 0.056 4.762 4.740 -0.055 0.000 0.181 39 N C -0.211 175.039 175.510 -0.433 0.000 1.082 39 N CA 0.215 53.157 53.050 -0.180 0.000 0.885 39 N CB 0.165 38.582 38.487 -0.116 0.000 0.977 39 N HN 0.166 nan 8.380 nan 0.000 0.462 40 F N 0.405 120.085 119.950 -0.450 0.000 2.881 40 F HA 0.315 4.810 4.527 -0.054 0.000 0.343 40 F C 0.331 175.315 175.800 -1.361 0.000 1.233 40 F CA -0.676 56.791 58.000 -0.889 0.000 1.262 40 F CB 0.211 38.818 39.000 -0.654 0.000 0.980 40 F HN -0.213 nan 8.300 nan 0.000 0.506 41 S N -0.143 115.142 115.700 -0.692 0.000 2.570 41 S HA 0.852 5.289 4.470 -0.055 0.000 0.270 41 S C -1.320 173.208 174.600 -0.120 0.000 1.149 41 S CA -0.804 57.131 58.200 -0.442 0.000 0.837 41 S CB 2.071 64.828 63.200 -0.737 0.000 1.124 41 S HN 0.100 nan 8.310 nan 0.000 0.465 42 L N 2.339 123.599 121.223 0.063 0.000 2.376 42 L HA 0.541 4.848 4.340 -0.055 0.000 0.275 42 L C -0.636 176.298 176.870 0.106 0.000 0.987 42 L CA -0.727 54.175 54.840 0.105 0.000 0.828 42 L CB 1.836 44.004 42.059 0.182 0.000 1.249 42 L HN 0.741 nan 8.230 nan 0.000 0.409 43 N N 4.930 123.692 118.700 0.102 0.000 2.558 43 N HA 0.346 5.052 4.740 -0.055 0.000 0.233 43 N C -1.060 174.539 175.510 0.150 0.000 1.038 43 N CA -0.286 52.859 53.050 0.158 0.000 0.934 43 N CB 0.640 39.239 38.487 0.186 0.000 1.175 43 N HN 0.528 nan 8.380 nan 0.000 0.512 44 L N 2.545 123.834 121.223 0.110 0.000 2.281 44 L HA 0.282 4.589 4.340 -0.055 0.000 0.285 44 L C 0.603 177.371 176.870 -0.171 0.000 1.074 44 L CA -0.666 54.205 54.840 0.052 0.000 0.817 44 L CB 0.530 42.618 42.059 0.048 0.000 1.168 44 L HN 0.395 nan 8.230 nan 0.000 0.434 45 N N 1.554 120.118 118.700 -0.227 0.000 2.462 45 N HA 0.096 4.803 4.740 -0.055 0.000 0.242 45 N C 0.807 176.107 175.510 -0.349 0.000 1.010 45 N CA -0.330 52.368 53.050 -0.587 0.000 0.939 45 N CB 1.330 39.516 38.487 -0.501 0.000 1.127 45 N HN 0.649 nan 8.380 nan 0.000 0.509 46 T N 0.163 114.339 114.554 -0.631 0.000 3.129 46 T HA 0.064 4.381 4.350 -0.055 0.000 0.251 46 T C 0.850 175.315 174.700 -0.392 0.000 1.117 46 T CA 0.308 61.855 62.100 -0.920 0.000 1.034 46 T CB -0.428 67.820 68.868 -1.033 0.000 0.968 46 T HN 0.754 nan 8.240 nan 0.000 0.526 47 N N 0.569 119.069 118.700 -0.332 0.000 2.936 47 N HA -0.210 4.497 4.740 -0.055 0.000 0.236 47 N C -0.669 174.377 175.510 -0.773 0.000 0.930 47 N CA 1.212 54.022 53.050 -0.401 0.000 0.966 47 N CB -0.941 37.371 38.487 -0.292 0.000 1.090 47 N HN 0.685 nan 8.380 nan 0.000 0.592 48 H N -0.655 118.140 119.070 -0.458 0.000 2.651 48 H HA 0.417 4.940 4.556 -0.055 0.000 0.241 48 H C 0.878 176.027 175.328 -0.299 0.000 1.225 48 H CA 0.611 56.341 56.048 -0.531 0.000 0.942 48 H CB 0.708 29.728 29.762 -1.236 0.000 1.996 48 H HN 0.494 nan 8.280 nan 0.000 0.600 49 G N 0.628 109.369 108.800 -0.100 0.000 2.459 49 G HA2 -0.117 3.810 3.960 -0.055 0.000 0.685 49 G HA3 -0.117 3.810 3.960 -0.055 0.000 0.685 49 G C -1.327 173.588 174.900 0.024 0.000 1.303 49 G CA -1.026 44.103 45.100 0.049 0.000 0.907 49 G HN 0.409 nan 8.290 nan 0.000 0.632 50 H N -0.651 118.415 119.070 -0.007 0.000 2.499 50 H HA 0.613 5.136 4.556 -0.055 0.000 0.340 50 H C -0.118 175.248 175.328 0.064 0.000 1.148 50 H CA -0.350 55.699 56.048 0.001 0.000 1.215 50 H CB 1.907 31.686 29.762 0.028 0.000 1.529 50 H HN 0.378 nan 8.280 nan 0.000 0.510 51 I N 3.922 124.569 120.570 0.129 0.000 2.411 51 I HA 0.048 4.185 4.170 -0.055 0.000 0.284 51 I C -0.730 175.500 176.117 0.187 0.000 1.012 51 I CA -0.669 60.739 61.300 0.181 0.000 1.119 51 I CB 1.650 39.705 38.000 0.092 0.000 1.261 51 I HN 0.149 nan 8.210 nan 0.000 0.448 52 L N 8.673 130.035 121.223 0.231 0.000 2.265 52 L HA 0.449 4.756 4.340 -0.055 0.000 0.288 52 L C -0.543 176.473 176.870 0.244 0.000 1.058 52 L CA -0.107 54.868 54.840 0.225 0.000 0.809 52 L CB 1.282 43.485 42.059 0.240 0.000 1.179 52 L HN 0.326 nan 8.230 nan 0.000 0.429 53 V N 4.941 124.988 119.914 0.222 0.000 2.277 53 V HA 0.270 4.357 4.120 -0.055 0.000 0.269 53 V C -0.455 175.811 176.094 0.286 0.000 1.036 53 V CA -0.595 61.860 62.300 0.258 0.000 0.821 53 V CB 0.872 32.829 31.823 0.224 0.000 1.052 53 V HN 0.709 nan 8.190 nan 0.000 0.462 54 D N 4.209 124.781 120.400 0.286 0.000 2.428 54 D HA 0.190 4.797 4.640 -0.055 0.000 0.221 54 D C 0.270 176.735 176.300 0.275 0.000 1.123 54 D CA -0.474 53.665 54.000 0.233 0.000 0.869 54 D CB 0.800 41.808 40.800 0.347 0.000 1.032 54 D HN 0.642 nan 8.370 nan 0.000 0.506 55 Y N 1.444 121.860 120.300 0.194 0.000 2.658 55 Y HA 0.233 4.750 4.550 -0.056 0.000 0.276 55 Y C 1.533 177.578 175.900 0.242 0.000 1.167 55 Y CA -0.251 57.979 58.100 0.216 0.000 1.230 55 Y CB -0.338 38.237 38.460 0.192 0.000 1.144 55 Y HN 0.205 nan 8.280 nan 0.000 0.529 56 S N 0.266 116.001 115.700 0.058 0.000 2.428 56 S HA -0.055 4.381 4.470 -0.055 0.000 0.230 56 S C 1.142 175.865 174.600 0.206 0.000 1.014 56 S CA 0.317 58.538 58.200 0.036 0.000 0.957 56 S CB -0.287 62.993 63.200 0.134 0.000 0.784 56 S HN 0.489 nan 8.310 nan 0.000 0.499 57 K N 1.867 122.458 120.400 0.319 0.000 2.790 57 K HA 0.245 4.532 4.320 -0.055 0.000 0.229 57 K C -0.719 176.026 176.600 0.241 0.000 1.040 57 K CA -0.074 56.395 56.287 0.303 0.000 1.211 57 K CB -0.452 32.114 32.500 0.110 0.000 1.002 57 K HN 0.464 nan 8.250 nan 0.000 0.479 58 N N 0.270 119.125 118.700 0.259 0.000 2.430 58 N HA 0.256 4.963 4.740 -0.055 0.000 0.298 58 N C -0.532 175.161 175.510 0.305 0.000 1.130 58 N CA -0.621 52.640 53.050 0.351 0.000 0.894 58 N CB 1.434 40.185 38.487 0.440 0.000 1.209 58 N HN -0.021 nan 8.380 nan 0.000 0.503 59 L N 2.207 123.705 121.223 0.459 0.000 2.416 59 L HA 0.196 4.503 4.340 -0.055 0.000 0.243 59 L C -0.643 176.523 176.870 0.495 0.000 1.373 59 L CA -0.326 54.798 54.840 0.473 0.000 1.227 59 L CB -1.140 41.258 42.059 0.565 0.000 1.428 59 L HN 0.290 nan 8.230 nan 0.000 0.425 60 V N -1.946 118.082 119.914 0.191 0.000 2.888 60 V HA 0.784 4.871 4.120 -0.055 0.000 0.309 60 V C -0.069 175.998 176.094 -0.046 0.000 1.114 60 V CA -0.645 61.646 62.300 -0.015 0.000 0.940 60 V CB 1.814 33.583 31.823 -0.089 0.000 1.021 60 V HN 0.303 nan 8.190 nan 0.000 0.426 61 S N 2.147 117.810 115.700 -0.061 0.000 2.747 61 S HA 0.505 4.942 4.470 -0.055 0.000 0.300 61 S C 0.885 175.567 174.600 0.136 0.000 1.121 61 S CA -0.081 58.133 58.200 0.023 0.000 0.995 61 S CB 1.794 65.015 63.200 0.035 0.000 1.113 61 S HN 1.069 nan 8.310 nan 0.000 0.547 62 K N 0.578 121.121 120.400 0.238 0.000 2.074 62 K HA -0.218 4.069 4.320 -0.055 0.000 0.209 62 K C 1.619 178.161 176.600 -0.096 0.000 1.048 62 K CA 2.160 58.492 56.287 0.075 0.000 0.926 62 K CB -0.440 32.090 32.500 0.051 0.000 0.713 62 K HN 0.713 nan 8.250 nan 0.000 0.444 63 E N 0.211 120.331 120.200 -0.134 0.000 2.085 63 E HA -0.169 4.148 4.350 -0.055 0.000 0.194 63 E C 1.974 178.301 176.600 -0.455 0.000 0.994 63 E CA 1.482 57.730 56.400 -0.253 0.000 0.801 63 E CB -0.232 29.331 29.700 -0.230 0.000 0.743 63 E HN 0.096 nan 8.360 nan 0.000 0.453 64 V N 0.731 120.277 119.914 -0.613 0.000 2.343 64 V HA -0.263 3.824 4.120 -0.055 0.000 0.247 64 V C 2.137 177.899 176.094 -0.554 0.000 1.051 64 V CA 1.543 63.350 62.300 -0.823 0.000 1.036 64 V CB -0.422 30.765 31.823 -1.061 0.000 0.654 64 V HN 0.305 nan 8.190 nan 0.000 0.451 65 M N -0.514 118.875 119.600 -0.351 0.000 2.117 65 M HA -0.183 4.264 4.480 -0.055 0.000 0.262 65 M C 2.239 178.398 176.300 -0.234 0.000 1.065 65 M CA 1.600 56.748 55.300 -0.254 0.000 1.114 65 M CB -1.290 31.215 32.600 -0.160 0.000 1.361 65 M HN 0.425 nan 8.290 nan 0.000 0.408 66 Q N -0.508 119.158 119.800 -0.223 0.000 2.061 66 Q HA -0.144 4.163 4.340 -0.055 0.000 0.204 66 Q C 2.164 178.057 176.000 -0.179 0.000 0.984 66 Q CA 1.508 57.202 55.803 -0.181 0.000 0.846 66 Q CB -0.186 28.457 28.738 -0.159 0.000 0.902 66 Q HN 0.500 nan 8.270 nan 0.000 0.421 67 M N 0.094 119.554 119.600 -0.234 0.000 2.117 67 M HA -0.188 4.259 4.480 -0.055 0.000 0.262 67 M C 2.123 178.329 176.300 -0.157 0.000 1.065 67 M CA 1.333 56.512 55.300 -0.200 0.000 1.114 67 M CB -0.224 32.212 32.600 -0.273 0.000 1.361 67 M HN 0.235 nan 8.290 nan 0.000 0.408 68 L N -0.829 120.274 121.223 -0.201 0.000 2.017 68 L HA -0.182 4.125 4.340 -0.055 0.000 0.208 68 L C 2.410 179.215 176.870 -0.107 0.000 1.073 68 L CA 0.860 55.615 54.840 -0.140 0.000 0.745 68 L CB -0.671 41.276 42.059 -0.186 0.000 0.894 68 L HN 0.101 nan 8.230 nan 0.000 0.432 69 V N -0.183 119.655 119.914 -0.126 0.000 2.343 69 V HA -0.287 3.800 4.120 -0.055 0.000 0.247 69 V C 2.381 178.427 176.094 -0.081 0.000 1.051 69 V CA 1.814 64.052 62.300 -0.104 0.000 1.036 69 V CB -0.492 31.263 31.823 -0.114 0.000 0.654 69 V HN 0.460 nan 8.190 nan 0.000 0.451 70 E N -0.346 119.806 120.200 -0.080 0.000 2.110 70 E HA -0.248 4.069 4.350 -0.055 0.000 0.193 70 E C 2.122 178.699 176.600 -0.038 0.000 0.988 70 E CA 1.363 57.727 56.400 -0.058 0.000 0.804 70 E CB -0.200 29.465 29.700 -0.058 0.000 0.745 70 E HN 0.438 nan 8.360 nan 0.000 0.458 71 L N 0.914 122.119 121.223 -0.030 0.000 2.056 71 L HA -0.089 4.218 4.340 -0.055 0.000 0.207 71 L C 2.208 179.065 176.870 -0.022 0.000 1.078 71 L CA 1.948 56.789 54.840 0.001 0.000 0.749 71 L CB -0.649 41.436 42.059 0.043 0.000 0.901 71 L HN 0.017 nan 8.230 nan 0.000 0.433 72 A N -0.432 122.363 122.820 -0.042 0.000 1.883 72 A HA -0.275 4.012 4.320 -0.055 0.000 0.217 72 A C 2.359 179.917 177.584 -0.042 0.000 1.186 72 A CA 2.215 54.221 52.037 -0.051 0.000 0.624 72 A CB -0.578 18.391 19.000 -0.051 0.000 0.822 72 A HN 0.524 nan 8.150 nan 0.000 0.444 73 K N 0.027 120.401 120.400 -0.043 0.000 2.026 73 K HA -0.118 4.169 4.320 -0.055 0.000 0.208 73 K C 2.254 178.834 176.600 -0.033 0.000 1.048 73 K CA 1.667 57.928 56.287 -0.043 0.000 0.929 73 K CB -0.225 32.246 32.500 -0.049 0.000 0.713 73 K HN 0.648 nan 8.250 nan 0.000 0.439 74 S N 0.376 116.061 115.700 -0.025 0.000 2.607 74 S HA 0.048 4.485 4.470 -0.055 0.000 0.224 74 S C 1.448 176.039 174.600 -0.015 0.000 0.969 74 S CA 0.237 58.428 58.200 -0.016 0.000 0.927 74 S CB 0.131 63.328 63.200 -0.004 0.000 0.772 74 S HN 0.120 nan 8.310 nan 0.000 0.533 75 R N 0.606 121.091 120.500 -0.025 0.000 2.334 75 R HA 0.279 4.586 4.340 -0.055 0.000 0.216 75 R C 1.365 177.646 176.300 -0.032 0.000 0.905 75 R CA 0.553 56.633 56.100 -0.033 0.000 1.064 75 R CB -0.280 29.986 30.300 -0.056 0.000 1.046 75 R HN 0.615 nan 8.270 nan 0.000 0.508 76 G N 0.727 109.511 108.800 -0.026 0.000 2.137 76 G HA2 -0.255 3.672 3.960 -0.055 0.000 0.237 76 G HA3 -0.255 3.672 3.960 -0.055 0.000 0.237 76 G C 0.859 175.755 174.900 -0.006 0.000 1.002 76 G CA 0.328 45.417 45.100 -0.017 0.000 0.702 76 G HN 0.167 nan 8.290 nan 0.000 0.515 77 V N 0.091 119.998 119.914 -0.011 0.000 2.332 77 V HA -0.199 3.888 4.120 -0.055 0.000 0.248 77 V C 2.656 178.778 176.094 0.046 0.000 1.055 77 V CA 2.873 65.190 62.300 0.029 0.000 1.038 77 V CB -0.394 31.447 31.823 0.029 0.000 0.651 77 V HN 0.668 nan 8.190 nan 0.000 0.450 78 E N 0.251 120.434 120.200 -0.028 0.000 2.051 78 E HA -0.195 4.122 4.350 -0.055 0.000 0.192 78 E C 2.336 178.887 176.600 -0.082 0.000 0.991 78 E CA 1.347 57.690 56.400 -0.096 0.000 0.799 78 E CB -0.337 29.291 29.700 -0.120 0.000 0.748 78 E HN 0.605 nan 8.360 nan 0.000 0.449 79 A N 1.599 124.396 122.820 -0.038 0.000 1.898 79 A HA -0.063 4.223 4.320 -0.055 0.000 0.216 79 A C 2.411 180.016 177.584 0.036 0.000 1.181 79 A CA 1.591 53.615 52.037 -0.022 0.000 0.620 79 A CB -0.586 18.405 19.000 -0.015 0.000 0.819 79 A HN 0.281 nan 8.150 nan 0.000 0.442 80 A N -0.142 122.739 122.820 0.102 0.000 1.902 80 A HA -0.183 4.104 4.320 -0.055 0.000 0.217 80 A C 2.275 180.104 177.584 0.409 0.000 1.181 80 A CA 1.754 53.935 52.037 0.240 0.000 0.623 80 A CB -0.557 18.568 19.000 0.209 0.000 0.818 80 A HN 0.560 nan 8.150 nan 0.000 0.443 81 R N -0.225 120.484 120.500 0.348 0.000 2.080 81 R HA -0.205 4.102 4.340 -0.055 0.000 0.236 81 R C 1.417 177.683 176.300 -0.058 0.000 1.137 81 R CA 2.134 58.277 56.100 0.072 0.000 0.943 81 R CB -0.547 29.570 30.300 -0.305 0.000 0.846 81 R HN 0.425 nan 8.270 nan 0.000 0.431 82 D N 0.155 120.476 120.400 -0.130 0.000 2.149 82 D HA -0.137 4.470 4.640 -0.055 0.000 0.198 82 D C 1.567 177.849 176.300 -0.029 0.000 0.990 82 D CA 1.387 55.303 54.000 -0.141 0.000 0.839 82 D CB -0.485 40.221 40.800 -0.157 0.000 0.948 82 D HN 0.469 nan 8.370 nan 0.000 0.460 83 N N -0.114 118.596 118.700 0.017 0.000 2.120 83 N HA -0.122 4.585 4.740 -0.055 0.000 0.188 83 N C 1.882 177.396 175.510 0.007 0.000 1.024 83 N CA 0.632 53.699 53.050 0.027 0.000 0.852 83 N CB -0.088 38.441 38.487 0.070 0.000 1.003 83 N HN 0.121 nan 8.380 nan 0.000 0.424 84 M N 0.269 119.882 119.600 0.020 0.000 2.065 84 M HA -0.176 4.271 4.480 -0.055 0.000 0.259 84 M C 1.257 177.430 176.300 -0.211 0.000 1.069 84 M CA 1.754 56.972 55.300 -0.137 0.000 1.110 84 M CB -0.105 32.318 32.600 -0.296 0.000 1.328 84 M HN 0.048 nan 8.290 nan 0.000 0.405 85 F N 0.340 120.114 119.950 -0.293 0.000 2.293 85 F HA -0.129 4.365 4.527 -0.055 0.000 0.300 85 F C 2.735 178.387 175.800 -0.246 0.000 1.086 85 F CA 1.582 59.410 58.000 -0.286 0.000 1.375 85 F CB -0.493 38.336 39.000 -0.286 0.000 1.045 85 F HN 0.387 nan 8.300 nan 0.000 0.516 86 S N -1.183 114.493 115.700 -0.040 0.000 2.548 86 S HA 0.341 4.778 4.470 -0.055 0.000 0.215 86 S C 1.699 176.213 174.600 -0.143 0.000 0.976 86 S CA 0.388 58.537 58.200 -0.085 0.000 0.908 86 S CB 0.031 63.193 63.200 -0.063 0.000 0.781 86 S HN 0.524 nan 8.310 nan 0.000 0.519 87 G N 0.869 109.554 108.800 -0.191 0.000 2.141 87 G HA2 -0.235 3.692 3.960 -0.055 0.000 0.242 87 G HA3 -0.235 3.692 3.960 -0.055 0.000 0.242 87 G C 0.062 174.877 174.900 -0.142 0.000 0.982 87 G CA 0.007 44.966 45.100 -0.235 0.000 0.662 87 G HN 0.648 nan 8.290 nan 0.000 0.527 88 S N 0.097 115.746 115.700 -0.086 0.000 2.568 88 S HA 0.273 4.710 4.470 -0.055 0.000 0.282 88 S C 0.835 175.431 174.600 -0.006 0.000 1.338 88 S CA 0.087 58.270 58.200 -0.028 0.000 1.045 88 S CB 0.910 64.113 63.200 0.005 0.000 0.873 88 S HN 0.408 nan 8.310 nan 0.000 0.516 89 K N 2.370 122.792 120.400 0.036 0.000 2.480 89 K HA 0.108 4.395 4.320 -0.055 0.000 0.241 89 K C 1.116 177.794 176.600 0.129 0.000 1.261 89 K CA -0.032 56.299 56.287 0.073 0.000 1.193 89 K CB -0.665 31.889 32.500 0.091 0.000 1.598 89 K HN 0.622 nan 8.250 nan 0.000 0.278 90 I N -2.196 118.445 120.570 0.118 0.000 3.111 90 I HA -0.074 4.062 4.170 -0.055 0.000 0.272 90 I C 0.752 177.020 176.117 0.251 0.000 1.268 90 I CA 0.361 61.793 61.300 0.221 0.000 1.467 90 I CB -0.092 38.044 38.000 0.227 0.000 1.087 90 I HN 0.123 nan 8.210 nan 0.000 0.467 91 N N 1.830 120.618 118.700 0.147 0.000 2.739 91 N HA -0.043 4.664 4.740 -0.055 0.000 0.266 91 N C 0.676 176.235 175.510 0.081 0.000 1.168 91 N CA -0.319 52.788 53.050 0.094 0.000 1.055 91 N CB -0.168 38.396 38.487 0.128 0.000 1.393 91 N HN 0.544 nan 8.380 nan 0.000 0.514 92 Y N 0.301 120.721 120.300 0.200 0.000 2.439 92 Y HA -0.003 4.514 4.550 -0.055 0.000 0.292 92 Y C 2.114 178.123 175.900 0.182 0.000 1.130 92 Y CA 1.056 59.254 58.100 0.163 0.000 1.254 92 Y CB -1.086 37.453 38.460 0.132 0.000 1.000 92 Y HN 0.304 nan 8.280 nan 0.000 0.554 93 T N -2.215 112.443 114.554 0.175 0.000 2.985 93 T HA -0.034 4.283 4.350 -0.055 0.000 0.266 93 T C 1.268 176.190 174.700 0.370 0.000 1.076 93 T CA 1.287 63.582 62.100 0.324 0.000 1.135 93 T CB -0.220 68.932 68.868 0.473 0.000 0.890 93 T HN 0.562 nan 8.240 nan 0.000 0.480 94 E N 0.503 120.875 120.200 0.288 0.000 2.489 94 E HA 0.122 4.438 4.350 -0.055 0.000 0.204 94 E C -0.164 176.551 176.600 0.192 0.000 1.006 94 E CA 0.002 56.556 56.400 0.258 0.000 0.936 94 E CB 0.251 30.050 29.700 0.165 0.000 1.002 94 E HN 0.383 nan 8.360 nan 0.000 0.488 95 D N 1.495 122.007 120.400 0.186 0.000 2.746 95 D HA -0.180 4.427 4.640 -0.055 0.000 0.241 95 D C -0.928 175.460 176.300 0.145 0.000 1.140 95 D CA 0.796 54.894 54.000 0.162 0.000 0.707 95 D CB -0.705 40.181 40.800 0.144 0.000 1.034 95 D HN 0.110 nan 8.370 nan 0.000 0.423 96 R N -0.237 120.351 120.500 0.146 0.000 2.807 96 R HA 0.849 5.156 4.340 -0.055 0.000 0.276 96 R C 0.182 176.559 176.300 0.128 0.000 0.979 96 R CA -0.470 55.724 56.100 0.156 0.000 0.928 96 R CB 1.582 31.982 30.300 0.167 0.000 1.191 96 R HN 0.145 nan 8.270 nan 0.000 0.471 97 A N 1.187 124.089 122.820 0.137 0.000 2.327 97 A HA 0.415 4.702 4.320 -0.055 0.000 0.255 97 A C -0.367 177.236 177.584 0.032 0.000 1.099 97 A CA -0.236 51.818 52.037 0.028 0.000 0.801 97 A CB 0.595 19.536 19.000 -0.098 0.000 1.062 97 A HN 0.373 nan 8.150 nan 0.000 0.496 98 V N 1.236 121.054 119.914 -0.160 0.000 2.385 98 V HA 0.307 4.394 4.120 -0.055 0.000 0.277 98 V C -0.331 175.510 176.094 -0.423 0.000 1.012 98 V CA 0.121 62.233 62.300 -0.314 0.000 0.832 98 V CB 0.581 31.942 31.823 -0.770 0.000 1.028 98 V HN 0.702 nan 8.190 nan 0.000 0.436 99 L N 4.787 125.897 121.223 -0.187 0.000 3.193 99 L HA 0.294 4.601 4.340 -0.055 0.000 0.305 99 L C 1.820 178.641 176.870 -0.082 0.000 1.299 99 L CA -0.261 54.370 54.840 -0.347 0.000 0.904 99 L CB 0.201 41.845 42.059 -0.692 0.000 1.331 99 L HN 0.805 nan 8.230 nan 0.000 0.588 100 H N -0.585 118.502 119.070 0.028 0.000 2.457 100 H HA -0.110 4.413 4.556 -0.055 0.000 0.297 100 H C 1.942 177.192 175.328 -0.131 0.000 1.092 100 H CA 1.660 57.758 56.048 0.083 0.000 1.309 100 H CB -0.623 29.228 29.762 0.148 0.000 1.382 100 H HN 0.437 nan 8.280 nan 0.000 0.535 101 V N -0.384 119.232 119.914 -0.497 0.000 2.594 101 V HA -0.027 4.060 4.120 -0.055 0.000 0.253 101 V C 2.791 178.718 176.094 -0.279 0.000 1.069 101 V CA 1.321 63.348 62.300 -0.455 0.000 1.082 101 V CB -1.144 30.173 31.823 -0.843 0.000 0.680 101 V HN 0.482 nan 8.190 nan 0.000 0.469 102 A N 0.847 123.507 122.820 -0.267 0.000 1.969 102 A HA 0.042 4.329 4.320 -0.055 0.000 0.218 102 A C 2.197 179.771 177.584 -0.017 0.000 1.169 102 A CA 1.846 53.767 52.037 -0.193 0.000 0.635 102 A CB -0.629 18.144 19.000 -0.379 0.000 0.810 102 A HN 0.592 nan 8.150 nan 0.000 0.445 103 L N -0.229 121.069 121.223 0.125 0.000 2.127 103 L HA -0.160 4.147 4.340 -0.055 0.000 0.211 103 L C 2.366 179.317 176.870 0.135 0.000 1.089 103 L CA 1.586 56.578 54.840 0.254 0.000 0.757 103 L CB -0.401 41.903 42.059 0.409 0.000 0.899 103 L HN 0.543 nan 8.230 nan 0.000 0.434 104 R N -0.434 120.067 120.500 0.001 0.000 2.546 104 R HA 0.082 4.388 4.340 -0.055 0.000 0.320 104 R C 0.177 176.402 176.300 -0.125 0.000 1.021 104 R CA -0.184 55.875 56.100 -0.070 0.000 1.088 104 R CB -0.769 29.423 30.300 -0.180 0.000 1.278 104 R HN 0.058 nan 8.270 nan 0.000 0.557 105 N N 2.289 120.914 118.700 -0.126 0.000 2.744 105 N HA -0.001 4.706 4.740 -0.055 0.000 0.290 105 N C 0.543 175.805 175.510 -0.414 0.000 1.206 105 N CA -0.154 52.758 53.050 -0.231 0.000 1.119 105 N CB 0.463 38.890 38.487 -0.100 0.000 1.449 105 N HN 0.050 nan 8.380 nan 0.000 0.514 106 R N 0.462 120.473 120.500 -0.816 0.000 2.152 106 R HA -0.091 4.216 4.340 -0.055 0.000 0.232 106 R C 1.850 177.975 176.300 -0.291 0.000 1.117 106 R CA 1.062 56.886 56.100 -0.461 0.000 0.981 106 R CB -1.123 28.962 30.300 -0.359 0.000 0.870 106 R HN 0.657 nan 8.270 nan 0.000 0.451 107 S N 0.847 116.350 115.700 -0.329 0.000 2.447 107 S HA -0.113 4.324 4.470 -0.055 0.000 0.233 107 S C 0.715 175.289 174.600 -0.042 0.000 1.006 107 S CA 0.639 58.808 58.200 -0.051 0.000 0.957 107 S CB -0.163 63.095 63.200 0.097 0.000 0.773 107 S HN 0.289 nan 8.310 nan 0.000 0.507 108 N N 0.727 119.382 118.700 -0.075 0.000 2.753 108 N HA -0.143 4.564 4.740 -0.055 0.000 0.251 108 N C -0.064 175.426 175.510 -0.034 0.000 1.097 108 N CA 1.388 54.411 53.050 -0.046 0.000 0.786 108 N CB -2.396 36.077 38.487 -0.023 0.000 1.137 108 N HN 0.665 nan 8.380 nan 0.000 0.566 109 T N 1.803 116.342 114.554 -0.025 0.000 2.902 109 T HA 0.186 4.503 4.350 -0.055 0.000 0.301 109 T C -2.351 172.320 174.700 -0.047 0.000 1.012 109 T CA -0.733 61.353 62.100 -0.025 0.000 1.151 109 T CB 0.583 69.445 68.868 -0.009 0.000 0.946 109 T HN -0.041 nan 8.240 nan 0.000 0.542 110 P HA 0.177 nan 4.420 nan 0.000 0.262 110 P C -0.738 176.503 177.300 -0.098 0.000 1.182 110 P CA 0.367 63.423 63.100 -0.073 0.000 0.761 110 P CB 0.156 31.820 31.700 -0.061 0.000 0.795 111 I N 3.680 124.165 120.570 -0.141 0.000 2.439 111 I HA 0.261 4.398 4.170 -0.055 0.000 0.283 111 I C 0.336 176.319 176.117 -0.224 0.000 1.023 111 I CA -0.692 60.493 61.300 -0.191 0.000 1.100 111 I CB 1.497 39.342 38.000 -0.257 0.000 1.238 111 I HN 0.083 nan 8.210 nan 0.000 0.445 112 K N 5.356 125.645 120.400 -0.184 0.000 2.156 112 K HA 0.660 4.947 4.320 -0.055 0.000 0.271 112 K C -0.953 175.532 176.600 -0.192 0.000 0.995 112 K CA -0.668 55.521 56.287 -0.164 0.000 0.890 112 K CB 2.500 34.938 32.500 -0.105 0.000 1.073 112 K HN 0.259 nan 8.250 nan 0.000 0.454 113 V N 3.377 123.183 119.914 -0.181 0.000 2.487 113 V HA 0.084 4.171 4.120 -0.055 0.000 0.298 113 V C -0.368 175.699 176.094 -0.046 0.000 1.028 113 V CA -0.699 61.520 62.300 -0.135 0.000 0.860 113 V CB 1.441 33.161 31.823 -0.172 0.000 0.991 113 V HN 0.884 nan 8.190 nan 0.000 0.427 114 D N 4.193 124.580 120.400 -0.023 0.000 2.708 114 D HA -0.202 4.405 4.640 -0.055 0.000 0.236 114 D C 1.321 177.615 176.300 -0.010 0.000 1.146 114 D CA 1.544 55.544 54.000 0.000 0.000 0.662 114 D CB -1.016 39.801 40.800 0.028 0.000 1.059 114 D HN 1.443 nan 8.370 nan 0.000 0.428 115 G N -0.532 108.251 108.800 -0.028 0.000 2.184 115 G HA2 -0.369 3.558 3.960 -0.055 0.000 0.264 115 G HA3 -0.369 3.558 3.960 -0.055 0.000 0.264 115 G C 0.291 175.171 174.900 -0.034 0.000 0.975 115 G CA 0.826 45.908 45.100 -0.029 0.000 0.642 115 G HN 0.464 nan 8.290 nan 0.000 0.536 116 K N 0.714 121.091 120.400 -0.039 0.000 2.274 116 K HA 0.334 4.621 4.320 -0.055 0.000 0.262 116 K C -0.898 175.658 176.600 -0.074 0.000 0.961 116 K CA -0.858 55.405 56.287 -0.040 0.000 0.833 116 K CB 1.343 33.834 32.500 -0.016 0.000 1.102 116 K HN 0.135 nan 8.250 nan 0.000 0.436 117 D N 2.483 122.840 120.400 -0.073 0.000 2.450 117 D HA -0.044 4.563 4.640 -0.055 0.000 0.247 117 D C 1.045 177.274 176.300 -0.119 0.000 1.162 117 D CA -0.079 53.861 54.000 -0.101 0.000 0.879 117 D CB 1.178 41.934 40.800 -0.074 0.000 1.163 117 D HN 0.300 nan 8.370 nan 0.000 0.472 118 V N 2.280 122.080 119.914 -0.190 0.000 3.406 118 V HA -0.069 4.017 4.120 -0.055 0.000 0.263 118 V C 1.910 177.888 176.094 -0.194 0.000 1.172 118 V CA 0.276 62.438 62.300 -0.229 0.000 1.140 118 V CB -0.360 31.219 31.823 -0.407 0.000 0.784 118 V HN 0.423 nan 8.190 nan 0.000 0.467 119 M N 0.860 120.375 119.600 -0.141 0.000 2.117 119 M HA 0.050 4.497 4.480 -0.055 0.000 0.262 119 M C 0.212 176.495 176.300 -0.028 0.000 1.065 119 M CA 1.415 56.665 55.300 -0.083 0.000 1.114 119 M CB -2.586 29.972 32.600 -0.069 0.000 1.361 119 M HN 0.329 nan 8.290 nan 0.000 0.408 120 P HA -0.157 nan 4.420 nan 0.000 0.216 120 P C 1.488 178.822 177.300 0.057 0.000 1.153 120 P CA 1.225 64.338 63.100 0.021 0.000 0.858 120 P CB -0.074 31.635 31.700 0.014 0.000 0.789 121 E N -0.680 119.536 120.200 0.028 0.000 2.107 121 E HA -0.076 4.241 4.350 -0.055 0.000 0.191 121 E C 2.135 178.866 176.600 0.218 0.000 0.982 121 E CA 0.739 57.212 56.400 0.121 0.000 0.809 121 E CB -0.935 28.808 29.700 0.071 0.000 0.756 121 E HN 0.056 nan 8.360 nan 0.000 0.459 122 V N 2.595 122.522 119.914 0.022 0.000 2.287 122 V HA -0.280 3.807 4.120 -0.055 0.000 0.248 122 V C 1.972 178.249 176.094 0.304 0.000 1.053 122 V CA 1.865 64.297 62.300 0.221 0.000 1.027 122 V CB -0.505 31.389 31.823 0.117 0.000 0.646 122 V HN 0.228 nan 8.190 nan 0.000 0.447 123 N N -0.279 118.536 118.700 0.193 0.000 2.270 123 N HA -0.134 4.573 4.740 -0.055 0.000 0.181 123 N C 1.954 177.585 175.510 0.201 0.000 1.016 123 N CA 1.174 54.337 53.050 0.189 0.000 0.870 123 N CB -0.431 38.129 38.487 0.121 0.000 0.979 123 N HN 0.470 nan 8.380 nan 0.000 0.431 124 R N 1.010 121.628 120.500 0.196 0.000 2.073 124 R HA -0.058 4.248 4.340 -0.055 0.000 0.234 124 R C 1.808 178.239 176.300 0.217 0.000 1.134 124 R CA 1.178 57.386 56.100 0.180 0.000 0.952 124 R CB -0.198 30.203 30.300 0.169 0.000 0.850 124 R HN -0.045 nan 8.270 nan 0.000 0.433 125 V N 1.493 121.594 119.914 0.311 0.000 2.343 125 V HA -0.239 3.848 4.120 -0.055 0.000 0.247 125 V C 2.420 178.715 176.094 0.336 0.000 1.051 125 V CA 1.613 64.109 62.300 0.327 0.000 1.036 125 V CB -0.401 31.660 31.823 0.398 0.000 0.654 125 V HN 0.339 nan 8.190 nan 0.000 0.451 126 L N -0.226 121.218 121.223 0.369 0.000 2.042 126 L HA -0.216 4.091 4.340 -0.055 0.000 0.210 126 L C 2.429 179.427 176.870 0.212 0.000 1.076 126 L CA 1.693 56.794 54.840 0.435 0.000 0.749 126 L CB -0.771 41.596 42.059 0.512 0.000 0.893 126 L HN 0.339 nan 8.230 nan 0.000 0.432 127 D N -0.031 120.454 120.400 0.142 0.000 2.123 127 D HA -0.222 4.385 4.640 -0.055 0.000 0.196 127 D C 2.103 178.408 176.300 0.008 0.000 0.992 127 D CA 1.231 55.242 54.000 0.019 0.000 0.833 127 D CB -0.074 40.764 40.800 0.063 0.000 0.954 127 D HN 0.237 nan 8.370 nan 0.000 0.455 128 K N 0.084 120.552 120.400 0.114 0.000 2.026 128 K HA -0.104 4.183 4.320 -0.055 0.000 0.208 128 K C 2.238 179.026 176.600 0.314 0.000 1.048 128 K CA 0.914 57.309 56.287 0.181 0.000 0.929 128 K CB -0.055 32.539 32.500 0.157 0.000 0.713 128 K HN 0.063 nan 8.250 nan 0.000 0.439 129 M N 0.700 120.471 119.600 0.284 0.000 2.080 129 M HA -0.214 4.233 4.480 -0.055 0.000 0.260 129 M C 2.358 178.624 176.300 -0.057 0.000 1.068 129 M CA 1.768 57.160 55.300 0.153 0.000 1.109 129 M CB -0.293 32.423 32.600 0.194 0.000 1.342 129 M HN 0.099 nan 8.290 nan 0.000 0.405 130 K N -0.176 119.896 120.400 -0.546 0.000 2.032 130 K HA -0.195 4.092 4.320 -0.055 0.000 0.209 130 K C 2.241 178.694 176.600 -0.245 0.000 1.048 130 K CA 1.910 57.677 56.287 -0.866 0.000 0.927 130 K CB -0.210 31.574 32.500 -1.193 0.000 0.712 130 K HN 0.183 nan 8.250 nan 0.000 0.441 131 S N -0.114 115.535 115.700 -0.085 0.000 2.359 131 S HA -0.192 4.245 4.470 -0.055 0.000 0.224 131 S C 1.775 176.459 174.600 0.139 0.000 1.035 131 S CA 1.359 59.586 58.200 0.046 0.000 1.018 131 S CB -0.513 62.744 63.200 0.095 0.000 0.876 131 S HN 0.451 nan 8.310 nan 0.000 0.448 132 F N 1.724 121.717 119.950 0.073 0.000 2.126 132 F HA -0.123 4.370 4.527 -0.055 0.000 0.299 132 F C 2.521 178.303 175.800 -0.031 0.000 1.096 132 F CA 1.377 59.425 58.000 0.080 0.000 1.255 132 F CB -0.921 38.170 39.000 0.151 0.000 0.997 132 F HN 0.321 nan 8.300 nan 0.000 0.479 133 C N 0.250 119.527 119.300 -0.038 0.000 2.429 133 C HA -0.189 4.238 4.460 -0.055 0.000 0.277 133 C C 2.820 177.738 174.990 -0.120 0.000 1.262 133 C CA 1.282 60.230 59.018 -0.118 0.000 1.733 133 C CB -1.135 26.621 27.740 0.026 0.000 2.010 133 C HN 0.565 nan 8.230 nan 0.000 0.483 134 Q N 1.110 120.873 119.800 -0.061 0.000 2.030 134 Q HA -0.180 4.127 4.340 -0.055 0.000 0.204 134 Q C 2.487 178.461 176.000 -0.043 0.000 0.986 134 Q CA 1.651 57.433 55.803 -0.035 0.000 0.843 134 Q CB -0.404 28.329 28.738 -0.008 0.000 0.904 134 Q HN 0.587 nan 8.270 nan 0.000 0.420 135 R N -0.327 120.151 120.500 -0.036 0.000 2.083 135 R HA -0.116 4.191 4.340 -0.055 0.000 0.237 135 R C 2.427 178.705 176.300 -0.037 0.000 1.137 135 R CA 1.549 57.665 56.100 0.026 0.000 0.951 135 R CB -0.736 29.673 30.300 0.182 0.000 0.851 135 R HN 0.213 nan 8.270 nan 0.000 0.434 136 V N 0.748 120.488 119.914 -0.289 0.000 2.283 136 V HA -0.194 3.893 4.120 -0.055 0.000 0.243 136 V C 2.425 178.417 176.094 -0.170 0.000 1.039 136 V CA 1.628 63.721 62.300 -0.344 0.000 1.016 136 V CB -0.464 30.926 31.823 -0.722 0.000 0.650 136 V HN 0.296 nan 8.190 nan 0.000 0.449 137 R N 0.934 121.345 120.500 -0.150 0.000 2.120 137 R HA -0.124 4.183 4.340 -0.055 0.000 0.234 137 R C 2.497 178.774 176.300 -0.038 0.000 1.123 137 R CA 1.594 57.648 56.100 -0.077 0.000 0.975 137 R CB -0.469 29.798 30.300 -0.055 0.000 0.866 137 R HN 0.689 nan 8.270 nan 0.000 0.446 138 S N -0.941 114.742 115.700 -0.028 0.000 2.481 138 S HA 0.028 4.465 4.470 -0.055 0.000 0.231 138 S C 1.561 176.164 174.600 0.004 0.000 0.996 138 S CA 0.720 58.916 58.200 -0.006 0.000 0.942 138 S CB 0.320 63.521 63.200 0.002 0.000 0.768 138 S HN 0.518 nan 8.310 nan 0.000 0.520 139 G N 0.971 109.775 108.800 0.008 0.000 2.176 139 G HA2 -0.241 3.686 3.960 -0.055 0.000 0.253 139 G HA3 -0.241 3.686 3.960 -0.055 0.000 0.253 139 G C 0.404 175.333 174.900 0.047 0.000 0.979 139 G CA 0.382 45.499 45.100 0.027 0.000 0.641 139 G HN 0.503 nan 8.290 nan 0.000 0.530 140 D N -0.948 119.484 120.400 0.052 0.000 2.183 140 D HA -0.005 4.602 4.640 -0.055 0.000 0.203 140 D C 1.169 177.516 176.300 0.079 0.000 0.969 140 D CA 0.387 54.418 54.000 0.051 0.000 0.842 140 D CB -0.058 40.768 40.800 0.043 0.000 0.957 140 D HN 0.514 nan 8.370 nan 0.000 0.484 141 W N 3.039 124.295 121.300 -0.073 0.000 2.446 141 W HA 0.105 4.732 4.660 -0.054 0.000 0.316 141 W C -0.238 176.242 176.519 -0.064 0.000 1.376 141 W CA -0.089 57.211 57.345 -0.074 0.000 1.300 141 W CB 0.249 29.624 29.460 -0.142 0.000 1.351 141 W HN -0.270 nan 8.180 nan 0.000 0.530 142 K N 4.577 124.935 120.400 -0.069 0.000 2.123 142 K HA 0.494 4.781 4.320 -0.055 0.000 0.259 142 K C 0.557 177.170 176.600 0.022 0.000 0.960 142 K CA -0.565 55.728 56.287 0.011 0.000 0.872 142 K CB 1.350 33.827 32.500 -0.037 0.000 1.079 142 K HN 0.586 nan 8.250 nan 0.000 0.440 143 G N 0.430 109.293 108.800 0.106 0.000 2.621 143 G HA2 0.071 3.998 3.960 -0.055 0.000 0.271 143 G HA3 0.071 3.998 3.960 -0.055 0.000 0.271 143 G C 0.688 175.777 174.900 0.316 0.000 1.236 143 G CA -0.261 44.950 45.100 0.184 0.000 0.958 143 G HN 0.733 nan 8.290 nan 0.000 0.512 144 Y N -1.968 118.696 120.300 0.607 0.000 2.483 144 Y HA -0.019 4.497 4.550 -0.055 0.000 0.291 144 Y C 2.202 178.210 175.900 0.180 0.000 1.143 144 Y CA 1.413 59.730 58.100 0.362 0.000 1.289 144 Y CB -0.393 38.312 38.460 0.408 0.000 0.983 144 Y HN 0.339 nan 8.280 nan 0.000 0.556 145 T N -3.575 110.735 114.554 -0.407 0.000 3.105 145 T HA 0.485 4.802 4.350 -0.055 0.000 0.253 145 T C 1.422 176.049 174.700 -0.123 0.000 1.047 145 T CA 0.122 62.027 62.100 -0.326 0.000 0.944 145 T CB -0.084 68.504 68.868 -0.466 0.000 1.016 145 T HN 0.855 nan 8.240 nan 0.000 0.544 146 G N 1.351 110.122 108.800 -0.049 0.000 2.141 146 G HA2 -0.213 3.714 3.960 -0.055 0.000 0.242 146 G HA3 -0.213 3.714 3.960 -0.055 0.000 0.242 146 G C -0.156 174.740 174.900 -0.007 0.000 0.982 146 G CA -0.098 44.989 45.100 -0.020 0.000 0.662 146 G HN 0.655 nan 8.290 nan 0.000 0.527 147 K N 0.681 121.084 120.400 0.006 0.000 2.118 147 K HA 0.611 4.898 4.320 -0.055 0.000 0.254 147 K C 0.477 177.112 176.600 0.059 0.000 0.961 147 K CA -0.497 55.804 56.287 0.025 0.000 0.876 147 K CB 1.318 33.830 32.500 0.019 0.000 1.077 147 K HN 0.120 nan 8.250 nan 0.000 0.440 148 S N 1.693 117.425 115.700 0.052 0.000 2.579 148 S HA 0.120 4.557 4.470 -0.055 0.000 0.275 148 S C 0.448 175.089 174.600 0.069 0.000 1.345 148 S CA -0.535 57.703 58.200 0.063 0.000 1.031 148 S CB 0.262 63.486 63.200 0.040 0.000 0.892 148 S HN 0.302 nan 8.310 nan 0.000 0.529 149 I N 3.128 123.735 120.570 0.062 0.000 2.496 149 I HA 0.097 4.233 4.170 -0.055 0.000 0.285 149 I C 1.680 177.804 176.117 0.011 0.000 1.080 149 I CA 0.293 61.610 61.300 0.029 0.000 1.404 149 I CB 0.470 38.441 38.000 -0.050 0.000 1.403 149 I HN 0.878 nan 8.210 nan 0.000 0.539 150 T N 0.456 115.028 114.554 0.030 0.000 2.969 150 T HA 0.244 4.561 4.350 -0.055 0.000 0.250 150 T C 0.370 175.105 174.700 0.058 0.000 1.021 150 T CA -0.104 62.022 62.100 0.044 0.000 1.003 150 T CB 0.555 69.462 68.868 0.066 0.000 1.040 150 T HN 0.498 nan 8.240 nan 0.000 0.492 151 D N 0.695 121.112 120.400 0.028 0.000 2.787 151 D HA 0.527 5.134 4.640 -0.055 0.000 0.246 151 D C -1.302 174.940 176.300 -0.097 0.000 1.150 151 D CA -0.448 53.581 54.000 0.048 0.000 0.864 151 D CB 2.746 43.561 40.800 0.026 0.000 1.481 151 D HN 0.218 nan 8.370 nan 0.000 0.509 152 I N 2.133 122.657 120.570 -0.077 0.000 2.433 152 I HA 0.342 4.479 4.170 -0.055 0.000 0.292 152 I C -0.645 175.315 176.117 -0.261 0.000 1.001 152 I CA -0.684 60.483 61.300 -0.221 0.000 1.119 152 I CB 1.747 39.628 38.000 -0.197 0.000 1.289 152 I HN 0.190 nan 8.210 nan 0.000 0.438 153 I N 5.673 125.988 120.570 -0.426 0.000 2.420 153 I HA 0.262 4.399 4.170 -0.055 0.000 0.282 153 I C -0.219 175.726 176.117 -0.288 0.000 1.019 153 I CA -0.335 60.730 61.300 -0.393 0.000 1.130 153 I CB 1.241 38.904 38.000 -0.561 0.000 1.262 153 I HN 0.419 nan 8.210 nan 0.000 0.454 154 N N 6.523 125.000 118.700 -0.372 0.000 2.458 154 N HA 0.471 5.178 4.740 -0.055 0.000 0.270 154 N C -0.995 174.466 175.510 -0.082 0.000 1.102 154 N CA -0.004 52.914 53.050 -0.221 0.000 0.967 154 N CB 0.685 39.019 38.487 -0.255 0.000 1.078 154 N HN 0.473 nan 8.380 nan 0.000 0.471 155 I N 2.799 123.357 120.570 -0.019 0.000 2.382 155 I HA 0.612 4.749 4.170 -0.055 0.000 0.286 155 I C 0.632 176.736 176.117 -0.022 0.000 1.002 155 I CA -0.507 60.785 61.300 -0.015 0.000 1.135 155 I CB 1.461 39.456 38.000 -0.008 0.000 1.288 155 I HN 0.622 nan 8.210 nan 0.000 0.448 156 G N 6.007 114.803 108.800 -0.007 0.000 2.451 156 G HA2 0.592 4.519 3.960 -0.055 0.000 0.292 156 G HA3 0.592 4.519 3.960 -0.055 0.000 0.292 156 G C -2.132 172.771 174.900 0.005 0.000 1.427 156 G CA -0.469 44.624 45.100 -0.011 0.000 0.792 156 G HN 0.491 nan 8.290 nan 0.000 0.498 157 I N -0.264 120.301 120.570 -0.009 0.000 2.865 157 I HA 0.639 4.776 4.170 -0.055 0.000 0.302 157 I C 1.090 177.191 176.117 -0.027 0.000 1.140 157 I CA 0.798 62.094 61.300 -0.007 0.000 1.021 157 I CB 2.001 39.995 38.000 -0.010 0.000 1.233 157 I HN 1.883 nan 8.210 nan 0.000 0.427 158 G N 3.946 112.721 108.800 -0.042 0.000 2.634 158 G HA2 -0.359 3.568 3.960 -0.055 0.000 0.318 158 G HA3 -0.359 3.568 3.960 -0.055 0.000 0.318 158 G C 0.944 175.787 174.900 -0.096 0.000 1.207 158 G CA 0.552 45.606 45.100 -0.077 0.000 0.987 158 G HN 1.302 nan 8.290 nan 0.000 0.547 159 G N -0.570 108.173 108.800 -0.095 0.000 2.470 159 G HA2 0.135 4.062 3.960 -0.055 0.000 0.220 159 G HA3 0.135 4.062 3.960 -0.055 0.000 0.220 159 G C 1.747 176.606 174.900 -0.070 0.000 1.121 159 G CA 1.905 46.946 45.100 -0.099 0.000 0.766 159 G HN 1.165 nan 8.290 nan 0.000 0.553 160 S N -0.568 115.108 115.700 -0.040 0.000 2.605 160 S HA 0.165 4.602 4.470 -0.055 0.000 0.217 160 S C 1.120 175.713 174.600 -0.011 0.000 0.958 160 S CA 0.698 58.882 58.200 -0.027 0.000 0.919 160 S CB 0.261 63.466 63.200 0.009 0.000 0.780 160 S HN 0.644 nan 8.310 nan 0.000 0.507 161 D N 0.391 120.773 120.400 -0.031 0.000 2.954 161 D HA 0.185 4.792 4.640 -0.055 0.000 0.266 161 D C 1.579 177.799 176.300 -0.134 0.000 1.277 161 D CA -0.140 53.850 54.000 -0.018 0.000 1.130 161 D CB -0.406 40.398 40.800 0.007 0.000 1.440 161 D HN 0.124 nan 8.370 nan 0.000 0.427 162 L N 0.748 121.897 121.223 -0.123 0.000 2.042 162 L HA 0.054 4.361 4.340 -0.055 0.000 0.210 162 L C 2.480 179.280 176.870 -0.118 0.000 1.076 162 L CA 1.685 56.449 54.840 -0.127 0.000 0.749 162 L CB -0.776 41.223 42.059 -0.100 0.000 0.893 162 L HN 0.278 nan 8.230 nan 0.000 0.432 163 G N 0.466 109.233 108.800 -0.054 0.000 2.484 163 G HA2 -0.193 3.734 3.960 -0.055 0.000 0.215 163 G HA3 -0.193 3.734 3.960 -0.055 0.000 0.215 163 G C -0.705 173.974 174.900 -0.368 0.000 1.219 163 G CA 0.698 45.654 45.100 -0.241 0.000 0.791 163 G HN 0.300 nan 8.290 nan 0.000 0.550 164 P HA -0.103 nan 4.420 nan 0.000 0.216 164 P C 2.049 179.033 177.300 -0.527 0.000 1.153 164 P CA 0.734 63.708 63.100 -0.211 0.000 0.858 164 P CB -0.112 31.626 31.700 0.064 0.000 0.789 165 L N -1.294 119.320 121.223 -1.015 0.000 1.994 165 L HA -0.134 4.172 4.340 -0.055 0.000 0.208 165 L C 2.257 178.762 176.870 -0.609 0.000 1.071 165 L CA 2.048 56.090 54.840 -1.330 0.000 0.745 165 L CB -1.366 40.041 42.059 -1.086 0.000 0.892 165 L HN -0.079 nan 8.230 nan 0.000 0.431 166 M N -1.187 118.139 119.600 -0.458 0.000 2.117 166 M HA -0.150 4.297 4.480 -0.055 0.000 0.262 166 M C 2.130 178.269 176.300 -0.268 0.000 1.065 166 M CA 2.078 57.172 55.300 -0.344 0.000 1.114 166 M CB -0.450 31.926 32.600 -0.373 0.000 1.361 166 M HN 0.214 nan 8.290 nan 0.000 0.408 167 V N 0.713 120.443 119.914 -0.307 0.000 2.379 167 V HA -0.223 3.863 4.120 -0.055 0.000 0.245 167 V C 2.604 178.643 176.094 -0.091 0.000 1.044 167 V CA 2.169 64.343 62.300 -0.209 0.000 1.036 167 V CB -1.399 30.268 31.823 -0.260 0.000 0.664 167 V HN 0.673 nan 8.190 nan 0.000 0.453 168 T N -2.268 112.243 114.554 -0.072 0.000 2.788 168 T HA -0.188 4.129 4.350 -0.055 0.000 0.268 168 T C 1.731 176.472 174.700 0.068 0.000 1.044 168 T CA 1.280 63.419 62.100 0.066 0.000 1.139 168 T CB -0.276 68.637 68.868 0.075 0.000 0.867 168 T HN 0.378 nan 8.240 nan 0.000 0.454 169 E N 1.845 122.044 120.200 -0.001 0.000 2.051 169 E HA 0.027 4.344 4.350 -0.055 0.000 0.192 169 E C 2.633 179.314 176.600 0.134 0.000 0.991 169 E CA 1.416 57.876 56.400 0.099 0.000 0.799 169 E CB -0.763 28.965 29.700 0.046 0.000 0.748 169 E HN 0.687 nan 8.360 nan 0.000 0.449 170 A N 0.588 123.441 122.820 0.056 0.000 1.969 170 A HA -0.053 4.234 4.320 -0.055 0.000 0.218 170 A C 1.994 179.541 177.584 -0.062 0.000 1.169 170 A CA 0.798 52.877 52.037 0.069 0.000 0.635 170 A CB -0.228 18.801 19.000 0.048 0.000 0.810 170 A HN 0.176 nan 8.150 nan 0.000 0.445 171 L N -1.098 120.093 121.223 -0.054 0.000 2.872 171 L HA 0.140 4.447 4.340 -0.055 0.000 0.245 171 L C 1.691 178.532 176.870 -0.048 0.000 1.211 171 L CA -0.177 54.665 54.840 0.004 0.000 1.013 171 L CB 0.156 42.223 42.059 0.013 0.000 1.326 171 L HN 0.186 nan 8.230 nan 0.000 0.525 172 K N 2.053 122.320 120.400 -0.221 0.000 2.089 172 K HA -0.161 4.126 4.320 -0.055 0.000 0.210 172 K C -0.764 175.685 176.600 -0.252 0.000 1.048 172 K CA 1.948 58.139 56.287 -0.160 0.000 0.926 172 K CB -0.988 31.473 32.500 -0.064 0.000 0.714 172 K HN 0.125 nan 8.250 nan 0.000 0.448 173 P HA -0.107 nan 4.420 nan 0.000 0.228 173 P C 0.087 177.040 177.300 -0.578 0.000 1.151 173 P CA 1.114 63.916 63.100 -0.496 0.000 0.770 173 P CB -0.031 31.237 31.700 -0.721 0.000 0.786 174 Y N -1.121 119.022 120.300 -0.261 0.000 2.493 174 Y HA 0.103 4.620 4.550 -0.055 0.000 0.275 174 Y C 1.842 177.637 175.900 -0.175 0.000 1.183 174 Y CA 0.188 58.121 58.100 -0.278 0.000 1.258 174 Y CB -0.347 37.781 38.460 -0.553 0.000 1.108 174 Y HN 0.033 nan 8.280 nan 0.000 0.521 175 S N -0.949 114.654 115.700 -0.162 0.000 2.557 175 S HA 0.076 4.513 4.470 -0.055 0.000 0.223 175 S C 0.466 174.945 174.600 -0.201 0.000 0.969 175 S CA -0.650 57.352 58.200 -0.329 0.000 0.927 175 S CB -0.132 62.563 63.200 -0.841 0.000 0.806 175 S HN 0.220 nan 8.310 nan 0.000 0.489 176 K N 1.276 121.617 120.400 -0.098 0.000 2.484 176 K HA 0.296 4.583 4.320 -0.055 0.000 0.280 176 K C 1.255 177.836 176.600 -0.032 0.000 1.013 176 K CA 1.179 57.434 56.287 -0.054 0.000 1.029 176 K CB -0.297 32.184 32.500 -0.032 0.000 0.902 176 K HN 0.488 nan 8.250 nan 0.000 0.481 177 G N 2.388 111.172 108.800 -0.028 0.000 2.199 177 G HA2 -0.231 3.695 3.960 -0.055 0.000 0.254 177 G HA3 -0.231 3.695 3.960 -0.055 0.000 0.254 177 G C 0.317 175.204 174.900 -0.022 0.000 0.982 177 G CA -0.018 45.073 45.100 -0.015 0.000 0.632 177 G HN 0.930 nan 8.290 nan 0.000 0.529 178 G N 0.462 109.233 108.800 -0.048 0.000 2.437 178 G HA2 0.727 4.654 3.960 -0.055 0.000 0.319 178 G HA3 0.727 4.654 3.960 -0.055 0.000 0.319 178 G C -1.687 173.217 174.900 0.006 0.000 1.158 178 G CA -0.601 44.475 45.100 -0.041 0.000 0.899 178 G HN 0.268 nan 8.290 nan 0.000 0.502 179 P HA 0.199 nan 4.420 nan 0.000 0.274 179 P C -0.130 177.255 177.300 0.141 0.000 1.237 179 P CA -0.409 62.724 63.100 0.056 0.000 0.793 179 P CB 1.119 32.820 31.700 0.002 0.000 0.977 180 R N 0.162 120.728 120.500 0.110 0.000 2.679 180 R HA 0.306 4.613 4.340 -0.055 0.000 0.268 180 R C -0.057 176.217 176.300 -0.044 0.000 1.044 180 R CA -0.208 55.926 56.100 0.056 0.000 1.105 180 R CB 0.246 30.588 30.300 0.071 0.000 0.989 180 R HN 0.286 nan 8.270 nan 0.000 0.447 181 V N 3.928 123.648 119.914 -0.324 0.000 2.555 181 V HA 0.489 4.576 4.120 -0.055 0.000 0.302 181 V C -1.521 174.241 176.094 -0.554 0.000 1.038 181 V CA -0.625 61.417 62.300 -0.431 0.000 0.887 181 V CB 1.194 32.651 31.823 -0.610 0.000 0.991 181 V HN 0.661 nan 8.190 nan 0.000 0.434 182 W N 5.014 125.976 121.300 -0.564 0.000 2.844 182 W HA 0.716 5.344 4.660 -0.054 0.000 0.340 182 W C -1.120 174.975 176.519 -0.708 0.000 1.093 182 W CA -0.734 56.358 57.345 -0.422 0.000 1.212 182 W CB 1.722 31.004 29.460 -0.297 0.000 1.422 182 W HN 0.383 nan 8.180 nan 0.000 0.515 183 F N 2.149 122.140 119.950 0.069 0.000 2.496 183 F HA 0.550 5.044 4.527 -0.054 0.000 0.341 183 F C -0.284 175.417 175.800 -0.166 0.000 1.134 183 F CA -1.143 56.839 58.000 -0.031 0.000 0.968 183 F CB 1.190 40.174 39.000 -0.028 0.000 1.205 183 F HN -0.174 nan 8.300 nan 0.000 0.436 184 V N 2.961 122.798 119.914 -0.128 0.000 2.398 184 V HA 0.456 4.543 4.120 -0.055 0.000 0.286 184 V C 0.137 176.137 176.094 -0.156 0.000 1.026 184 V CA 0.001 62.044 62.300 -0.429 0.000 0.868 184 V CB 1.421 33.078 31.823 -0.277 0.000 0.982 184 V HN 0.938 nan 8.190 nan 0.000 0.443 185 S N 2.770 118.445 115.700 -0.041 0.000 3.265 185 S HA 0.149 4.586 4.470 -0.055 0.000 0.259 185 S C 0.646 175.347 174.600 0.168 0.000 1.089 185 S CA -0.216 58.058 58.200 0.124 0.000 0.811 185 S CB -0.144 63.157 63.200 0.168 0.000 0.858 185 S HN 0.539 nan 8.310 nan 0.000 0.452 186 N N 1.682 120.591 118.700 0.349 0.000 2.454 186 N HA 0.173 4.880 4.740 -0.055 0.000 0.254 186 N C 0.749 176.331 175.510 0.119 0.000 1.228 186 N CA -0.070 53.084 53.050 0.173 0.000 0.900 186 N CB 0.895 39.439 38.487 0.096 0.000 1.089 186 N HN 0.333 nan 8.380 nan 0.000 0.449 187 I N 1.924 122.527 120.570 0.055 0.000 2.394 187 I HA -0.120 4.017 4.170 -0.055 0.000 0.251 187 I C 0.323 176.464 176.117 0.040 0.000 1.136 187 I CA 0.657 61.977 61.300 0.034 0.000 1.425 187 I CB -0.593 37.415 38.000 0.013 0.000 1.079 187 I HN 0.574 nan 8.210 nan 0.000 0.425 188 D N 0.727 121.150 120.400 0.040 0.000 2.662 188 D HA -0.076 4.531 4.640 -0.055 0.000 0.237 188 D C 1.574 177.907 176.300 0.055 0.000 1.154 188 D CA 0.924 54.944 54.000 0.034 0.000 0.861 188 D CB 0.653 41.463 40.800 0.016 0.000 1.146 188 D HN 0.374 nan 8.370 nan 0.000 0.518 189 G N 3.274 112.097 108.800 0.039 0.000 2.479 189 G HA2 -0.279 3.648 3.960 -0.055 0.000 0.220 189 G HA3 -0.279 3.648 3.960 -0.055 0.000 0.220 189 G C 1.510 176.439 174.900 0.047 0.000 1.115 189 G CA 1.063 46.185 45.100 0.037 0.000 0.757 189 G HN 0.584 nan 8.290 nan 0.000 0.560 190 T N -0.448 114.137 114.554 0.051 0.000 2.699 190 T HA -0.199 4.117 4.350 -0.055 0.000 0.268 190 T C 1.882 176.651 174.700 0.114 0.000 1.036 190 T CA 1.583 63.718 62.100 0.059 0.000 1.147 190 T CB -0.375 68.513 68.868 0.035 0.000 0.862 190 T HN 0.614 nan 8.240 nan 0.000 0.446 191 H N -0.391 118.686 119.070 0.011 0.000 2.270 191 H HA 0.027 4.550 4.556 -0.055 0.000 0.299 191 H C 2.445 177.775 175.328 0.003 0.000 1.077 191 H CA 1.333 57.394 56.048 0.021 0.000 1.294 191 H CB -0.113 29.665 29.762 0.027 0.000 1.371 191 H HN 0.261 nan 8.280 nan 0.000 0.491 192 I N 0.286 120.887 120.570 0.052 0.000 2.353 192 I HA -0.192 3.945 4.170 -0.055 0.000 0.248 192 I C 2.521 178.575 176.117 -0.104 0.000 1.119 192 I CA 1.032 62.288 61.300 -0.075 0.000 1.417 192 I CB -0.196 37.754 38.000 -0.083 0.000 1.078 192 I HN 0.340 nan 8.210 nan 0.000 0.421 193 A N 1.727 124.520 122.820 -0.044 0.000 1.883 193 A HA -0.278 4.009 4.320 -0.055 0.000 0.217 193 A C 2.325 179.880 177.584 -0.049 0.000 1.186 193 A CA 2.200 54.207 52.037 -0.050 0.000 0.624 193 A CB -0.708 18.291 19.000 -0.001 0.000 0.822 193 A HN 0.601 nan 8.150 nan 0.000 0.444 194 K N -1.235 119.167 120.400 0.004 0.000 2.217 194 K HA -0.052 4.235 4.320 -0.055 0.000 0.202 194 K C 1.634 178.229 176.600 -0.008 0.000 1.051 194 K CA 1.692 57.996 56.287 0.028 0.000 0.952 194 K CB -0.579 31.972 32.500 0.085 0.000 0.736 194 K HN 0.297 nan 8.250 nan 0.000 0.453 195 T N 2.297 116.813 114.554 -0.063 0.000 2.732 195 T HA 0.007 4.324 4.350 -0.055 0.000 0.261 195 T C 1.865 176.282 174.700 -0.471 0.000 1.040 195 T CA 1.154 63.118 62.100 -0.227 0.000 1.145 195 T CB -0.169 68.583 68.868 -0.193 0.000 0.866 195 T HN 0.123 nan 8.240 nan 0.000 0.427 196 L N 0.976 121.926 121.223 -0.456 0.000 2.131 196 L HA -0.036 4.271 4.340 -0.055 0.000 0.210 196 L C 2.984 179.666 176.870 -0.313 0.000 1.092 196 L CA 0.878 55.311 54.840 -0.679 0.000 0.759 196 L CB -0.677 40.745 42.059 -1.060 0.000 0.903 196 L HN 0.243 nan 8.230 nan 0.000 0.435 197 A N -0.195 122.530 122.820 -0.159 0.000 2.024 197 A HA -0.153 4.134 4.320 -0.055 0.000 0.220 197 A C 2.168 179.750 177.584 -0.003 0.000 1.164 197 A CA 1.905 53.935 52.037 -0.012 0.000 0.643 197 A CB -0.373 18.631 19.000 0.008 0.000 0.806 197 A HN 0.477 nan 8.150 nan 0.000 0.451 198 S N -1.129 114.506 115.700 -0.108 0.000 2.572 198 S HA 0.555 4.992 4.470 -0.055 0.000 0.228 198 S C 0.070 174.592 174.600 -0.129 0.000 0.963 198 S CA -0.353 57.802 58.200 -0.076 0.000 0.939 198 S CB -0.206 62.983 63.200 -0.019 0.000 0.804 198 S HN 0.347 nan 8.310 nan 0.000 0.480 199 L N 0.665 121.828 121.223 -0.101 0.000 2.354 199 L HA 0.618 4.925 4.340 -0.055 0.000 0.264 199 L C -0.141 176.892 176.870 0.272 0.000 1.008 199 L CA -0.671 54.152 54.840 -0.029 0.000 0.819 199 L CB 2.074 43.987 42.059 -0.243 0.000 1.339 199 L HN 0.050 nan 8.230 nan 0.000 0.420 200 S N 0.836 116.680 115.700 0.241 0.000 2.462 200 S HA 0.425 4.862 4.470 -0.055 0.000 0.294 200 S C -1.942 172.861 174.600 0.338 0.000 1.144 200 S CA -1.509 56.840 58.200 0.248 0.000 1.088 200 S CB 1.438 64.725 63.200 0.144 0.000 1.009 200 S HN 0.345 nan 8.310 nan 0.000 0.484 201 P HA -0.058 nan 4.420 nan 0.000 0.221 201 P C 0.641 178.186 177.300 0.408 0.000 1.145 201 P CA 1.017 64.225 63.100 0.180 0.000 0.795 201 P CB 0.132 31.660 31.700 -0.287 0.000 0.775 202 E N -1.236 119.155 120.200 0.317 0.000 2.216 202 E HA -0.050 4.267 4.350 -0.055 0.000 0.192 202 E C 0.899 177.720 176.600 0.367 0.000 0.988 202 E CA 1.519 58.075 56.400 0.262 0.000 0.834 202 E CB -0.236 29.469 29.700 0.009 0.000 0.772 202 E HN 0.373 nan 8.360 nan 0.000 0.479 203 T N -2.713 112.026 114.554 0.307 0.000 3.209 203 T HA 0.237 4.554 4.350 -0.055 0.000 0.295 203 T C 0.250 175.049 174.700 0.166 0.000 0.977 203 T CA -0.508 61.724 62.100 0.220 0.000 0.922 203 T CB 0.701 69.645 68.868 0.128 0.000 1.152 203 T HN -0.210 nan 8.240 nan 0.000 0.527 204 S N 1.668 117.503 115.700 0.224 0.000 2.451 204 S HA 0.719 5.156 4.470 -0.055 0.000 0.301 204 S C -0.858 173.719 174.600 -0.038 0.000 1.116 204 S CA -0.733 57.455 58.200 -0.021 0.000 1.093 204 S CB 1.622 64.756 63.200 -0.110 0.000 1.017 204 S HN 0.516 nan 8.310 nan 0.000 0.482 205 L N 3.845 124.889 121.223 -0.298 0.000 2.333 205 L HA 0.647 4.954 4.340 -0.055 0.000 0.280 205 L C -1.689 174.860 176.870 -0.536 0.000 1.004 205 L CA -0.620 54.040 54.840 -0.300 0.000 0.820 205 L CB 0.631 42.550 42.059 -0.234 0.000 1.247 205 L HN 0.522 nan 8.230 nan 0.000 0.416 206 F N 5.411 125.098 119.950 -0.438 0.000 2.404 206 F HA 0.484 4.978 4.527 -0.055 0.000 0.339 206 F C 0.145 175.801 175.800 -0.240 0.000 1.105 206 F CA -0.383 57.357 58.000 -0.435 0.000 1.087 206 F CB 1.269 39.814 39.000 -0.758 0.000 1.143 206 F HN 0.207 nan 8.300 nan 0.000 0.491 207 I N 5.201 125.765 120.570 -0.010 0.000 2.354 207 I HA 0.255 4.392 4.170 -0.055 0.000 0.286 207 I C -0.767 175.381 176.117 0.052 0.000 1.007 207 I CA -0.565 60.734 61.300 -0.001 0.000 1.167 207 I CB 0.909 38.851 38.000 -0.097 0.000 1.320 207 I HN 0.312 nan 8.210 nan 0.000 0.458 208 I N 6.061 126.707 120.570 0.126 0.000 2.291 208 I HA 0.317 4.454 4.170 -0.055 0.000 0.292 208 I C 0.678 176.879 176.117 0.140 0.000 1.064 208 I CA -0.273 61.078 61.300 0.086 0.000 1.269 208 I CB 0.691 38.720 38.000 0.049 0.000 1.418 208 I HN 0.511 nan 8.210 nan 0.000 0.485 209 A N 4.912 127.765 122.820 0.054 0.000 2.280 209 A HA 0.611 4.898 4.320 -0.055 0.000 0.320 209 A C 0.175 177.812 177.584 0.088 0.000 1.366 209 A CA -0.330 51.761 52.037 0.089 0.000 0.938 209 A CB 0.607 19.624 19.000 0.027 0.000 1.157 209 A HN 0.619 nan 8.150 nan 0.000 0.536 210 S N 2.128 117.960 115.700 0.220 0.000 2.653 210 S HA 0.245 4.682 4.470 -0.055 0.000 0.268 210 S C 0.665 175.431 174.600 0.277 0.000 1.153 210 S CA -0.534 57.771 58.200 0.176 0.000 1.036 210 S CB 0.882 64.054 63.200 -0.047 0.000 1.103 210 S HN 0.799 nan 8.310 nan 0.000 0.466 211 K N 2.177 122.742 120.400 0.274 0.000 2.020 211 K HA -0.152 4.135 4.320 -0.055 0.000 0.212 211 K C 1.856 178.413 176.600 -0.071 0.000 1.050 211 K CA 2.683 59.002 56.287 0.053 0.000 0.929 211 K CB -0.385 32.193 32.500 0.131 0.000 0.714 211 K HN 0.768 nan 8.250 nan 0.000 0.443 212 T N -2.663 111.902 114.554 0.018 0.000 3.014 212 T HA -0.055 4.262 4.350 -0.055 0.000 0.263 212 T C 0.991 175.764 174.700 0.122 0.000 1.078 212 T CA 0.646 62.758 62.100 0.021 0.000 1.135 212 T CB -0.361 68.516 68.868 0.014 0.000 0.895 212 T HN 0.378 nan 8.240 nan 0.000 0.480 213 F N 2.183 122.095 119.950 -0.063 0.000 3.084 213 F HA -0.297 4.197 4.527 -0.055 0.000 0.286 213 F C 1.089 176.859 175.800 -0.048 0.000 0.855 213 F CA 1.029 58.991 58.000 -0.064 0.000 1.091 213 F CB -1.587 37.372 39.000 -0.069 0.000 1.177 213 F HN 0.531 nan 8.300 nan 0.000 0.542 214 T N -5.434 109.107 114.554 -0.022 0.000 3.041 214 T HA 0.154 4.471 4.350 -0.055 0.000 0.276 214 T C 0.582 175.244 174.700 -0.064 0.000 0.948 214 T CA 0.540 62.621 62.100 -0.031 0.000 0.885 214 T CB 0.136 69.015 68.868 0.018 0.000 1.175 214 T HN 0.088 nan 8.240 nan 0.000 0.529 215 T N 3.390 117.894 114.554 -0.083 0.000 2.822 215 T HA 0.022 4.339 4.350 -0.055 0.000 0.288 215 T C 1.273 175.921 174.700 -0.086 0.000 0.991 215 T CA 0.233 62.291 62.100 -0.070 0.000 1.176 215 T CB 1.161 69.987 68.868 -0.070 0.000 0.951 215 T HN 0.449 nan 8.240 nan 0.000 0.526 216 Q N 2.773 122.542 119.800 -0.052 0.000 2.061 216 Q HA -0.220 4.087 4.340 -0.055 0.000 0.204 216 Q C 1.781 177.749 176.000 -0.054 0.000 0.984 216 Q CA 1.945 57.721 55.803 -0.045 0.000 0.846 216 Q CB 0.054 28.780 28.738 -0.020 0.000 0.902 216 Q HN 0.754 nan 8.270 nan 0.000 0.421 217 E N -0.440 119.732 120.200 -0.047 0.000 2.038 217 E HA -0.160 4.157 4.350 -0.055 0.000 0.195 217 E C 2.050 178.609 176.600 -0.068 0.000 1.000 217 E CA 2.041 58.417 56.400 -0.040 0.000 0.803 217 E CB -0.213 29.473 29.700 -0.023 0.000 0.750 217 E HN 0.341 nan 8.360 nan 0.000 0.448 218 T N 1.028 115.520 114.554 -0.104 0.000 2.708 218 T HA -0.103 4.214 4.350 -0.055 0.000 0.266 218 T C 1.739 176.298 174.700 -0.234 0.000 1.037 218 T CA 0.901 62.905 62.100 -0.160 0.000 1.146 218 T CB -0.112 68.640 68.868 -0.193 0.000 0.865 218 T HN 0.033 nan 8.240 nan 0.000 0.435 219 I N 1.719 122.131 120.570 -0.264 0.000 2.315 219 I HA -0.105 4.032 4.170 -0.055 0.000 0.248 219 I C 2.600 178.639 176.117 -0.130 0.000 1.117 219 I CA 1.382 62.507 61.300 -0.291 0.000 1.404 219 I CB -1.821 36.031 38.000 -0.248 0.000 1.071 219 I HN 0.266 nan 8.210 nan 0.000 0.419 220 T N 1.374 115.881 114.554 -0.078 0.000 2.708 220 T HA -0.139 4.178 4.350 -0.055 0.000 0.266 220 T C 1.800 176.484 174.700 -0.026 0.000 1.037 220 T CA 1.378 63.461 62.100 -0.029 0.000 1.146 220 T CB -0.243 68.613 68.868 -0.020 0.000 0.865 220 T HN 0.257 nan 8.240 nan 0.000 0.435 221 N N 1.386 120.056 118.700 -0.049 0.000 2.069 221 N HA -0.066 4.641 4.740 -0.055 0.000 0.191 221 N C 2.150 177.632 175.510 -0.047 0.000 1.031 221 N CA 1.471 54.493 53.050 -0.047 0.000 0.852 221 N CB -0.608 37.845 38.487 -0.056 0.000 1.018 221 N HN 0.428 nan 8.380 nan 0.000 0.423 222 A N 1.171 123.943 122.820 -0.079 0.000 1.908 222 A HA -0.165 4.122 4.320 -0.055 0.000 0.218 222 A C 2.124 179.796 177.584 0.147 0.000 1.181 222 A CA 1.567 53.579 52.037 -0.042 0.000 0.627 222 A CB -0.562 18.212 19.000 -0.378 0.000 0.818 222 A HN 0.373 nan 8.150 nan 0.000 0.445 223 E N -1.128 119.167 120.200 0.159 0.000 2.106 223 E HA -0.103 4.213 4.350 -0.055 0.000 0.192 223 E C 2.049 178.696 176.600 0.077 0.000 0.984 223 E CA 1.417 57.925 56.400 0.180 0.000 0.806 223 E CB -0.196 29.591 29.700 0.145 0.000 0.750 223 E HN 0.599 nan 8.360 nan 0.000 0.458 224 T N 0.665 115.247 114.554 0.047 0.000 2.746 224 T HA -0.152 4.164 4.350 -0.055 0.000 0.267 224 T C 1.959 176.692 174.700 0.055 0.000 1.039 224 T CA 1.165 63.288 62.100 0.039 0.000 1.142 224 T CB -0.197 68.677 68.868 0.009 0.000 0.866 224 T HN 0.242 nan 8.240 nan 0.000 0.444 225 A N 1.515 124.328 122.820 -0.012 0.000 1.902 225 A HA -0.129 4.158 4.320 -0.055 0.000 0.217 225 A C 2.213 179.902 177.584 0.176 0.000 1.181 225 A CA 2.002 53.967 52.037 -0.121 0.000 0.623 225 A CB -0.517 18.155 19.000 -0.546 0.000 0.818 225 A HN 0.482 nan 8.150 nan 0.000 0.443 226 K N -0.337 120.145 120.400 0.136 0.000 2.097 226 K HA -0.174 4.113 4.320 -0.055 0.000 0.205 226 K C 2.076 178.745 176.600 0.115 0.000 1.050 226 K CA 1.528 57.821 56.287 0.010 0.000 0.938 226 K CB -0.162 32.127 32.500 -0.350 0.000 0.718 226 K HN 0.624 nan 8.250 nan 0.000 0.442 227 E N -0.400 119.855 120.200 0.092 0.000 2.077 227 E HA -0.236 4.081 4.350 -0.055 0.000 0.193 227 E C 1.747 178.430 176.600 0.138 0.000 0.989 227 E CA 1.443 57.889 56.400 0.076 0.000 0.800 227 E CB -0.245 29.492 29.700 0.063 0.000 0.746 227 E HN 0.517 nan 8.360 nan 0.000 0.452 228 W N 0.390 121.702 121.300 0.020 0.000 2.358 228 W HA -0.245 4.382 4.660 -0.054 0.000 0.303 228 W C 1.921 178.479 176.519 0.066 0.000 1.208 228 W CA 1.779 59.147 57.345 0.037 0.000 1.274 228 W CB -0.565 28.927 29.460 0.052 0.000 1.138 228 W HN 0.174 nan 8.180 nan 0.000 0.515 229 F N 0.855 120.885 119.950 0.134 0.000 2.102 229 F HA -0.163 4.331 4.527 -0.055 0.000 0.298 229 F C 2.011 177.654 175.800 -0.261 0.000 1.105 229 F CA 2.148 60.085 58.000 -0.105 0.000 1.239 229 F CB -0.818 38.338 39.000 0.259 0.000 0.991 229 F HN -0.160 nan 8.300 nan 0.000 0.474 230 L N 0.023 121.076 121.223 -0.283 0.000 2.291 230 L HA -0.139 4.168 4.340 -0.055 0.000 0.214 230 L C 2.249 178.892 176.870 -0.379 0.000 1.120 230 L CA 1.074 55.670 54.840 -0.407 0.000 0.799 230 L CB -0.664 41.295 42.059 -0.166 0.000 0.925 230 L HN 0.204 nan 8.230 nan 0.000 0.446 231 E N 0.109 120.128 120.200 -0.302 0.000 2.153 231 E HA -0.218 4.099 4.350 -0.055 0.000 0.194 231 E C 2.193 178.599 176.600 -0.325 0.000 0.988 231 E CA 1.217 57.462 56.400 -0.258 0.000 0.811 231 E CB -0.029 29.555 29.700 -0.193 0.000 0.746 231 E HN 0.538 nan 8.360 nan 0.000 0.466 232 A N 0.811 123.342 122.820 -0.481 0.000 1.887 232 A HA 0.204 4.491 4.320 -0.055 0.000 0.212 232 A C 2.239 179.520 177.584 -0.504 0.000 1.198 232 A CA 0.967 52.739 52.037 -0.440 0.000 0.628 232 A CB -0.230 18.485 19.000 -0.476 0.000 0.847 232 A HN 0.250 nan 8.150 nan 0.000 0.449 233 A N -0.666 121.574 122.820 -0.967 0.000 2.016 233 A HA 0.119 4.406 4.320 -0.055 0.000 0.217 233 A C 1.189 178.436 177.584 -0.563 0.000 1.162 233 A CA 1.154 52.478 52.037 -1.188 0.000 0.662 233 A CB -0.380 17.388 19.000 -2.054 0.000 0.812 233 A HN 0.464 nan 8.150 nan 0.000 0.450 234 K N -0.518 119.615 120.400 -0.445 0.000 3.020 234 K HA -0.222 4.065 4.320 -0.055 0.000 0.266 234 K C -0.772 175.719 176.600 -0.182 0.000 1.067 234 K CA 1.117 57.255 56.287 -0.248 0.000 0.780 234 K CB -1.581 30.817 32.500 -0.172 0.000 1.220 234 K HN 0.627 nan 8.250 nan 0.000 0.483 235 D N -1.168 119.110 120.400 -0.204 0.000 2.470 235 D HA 0.238 4.845 4.640 -0.055 0.000 0.233 235 D C -2.172 174.093 176.300 -0.058 0.000 1.372 235 D CA -1.962 51.976 54.000 -0.103 0.000 0.994 235 D CB 1.684 42.446 40.800 -0.064 0.000 1.377 235 D HN -0.285 nan 8.370 nan 0.000 0.586 236 P HA -0.111 nan 4.420 nan 0.000 0.219 236 P C 1.273 178.593 177.300 0.033 0.000 1.146 236 P CA 0.975 64.065 63.100 -0.018 0.000 0.808 236 P CB 0.220 31.893 31.700 -0.045 0.000 0.779 237 S N -0.827 114.898 115.700 0.042 0.000 2.481 237 S HA 0.006 4.443 4.470 -0.055 0.000 0.231 237 S C 1.904 176.589 174.600 0.142 0.000 0.996 237 S CA 0.800 59.042 58.200 0.070 0.000 0.942 237 S CB -1.038 62.191 63.200 0.049 0.000 0.768 237 S HN 0.108 nan 8.310 nan 0.000 0.520 238 A N 1.061 124.001 122.820 0.200 0.000 2.167 238 A HA 0.301 4.588 4.320 -0.055 0.000 0.214 238 A C 2.139 180.043 177.584 0.534 0.000 1.151 238 A CA 0.735 52.995 52.037 0.372 0.000 0.735 238 A CB -0.684 18.516 19.000 0.334 0.000 0.802 238 A HN 0.426 nan 8.150 nan 0.000 0.467 239 V N 0.078 120.239 119.914 0.411 0.000 2.332 239 V HA -0.309 3.778 4.120 -0.055 0.000 0.248 239 V C 2.987 179.291 176.094 0.350 0.000 1.055 239 V CA 1.916 64.402 62.300 0.309 0.000 1.038 239 V CB -1.114 30.740 31.823 0.052 0.000 0.651 239 V HN 0.599 nan 8.190 nan 0.000 0.450 240 A N -0.527 122.459 122.820 0.276 0.000 2.131 240 A HA -0.221 4.066 4.320 -0.055 0.000 0.220 240 A C 2.170 179.973 177.584 0.365 0.000 1.158 240 A CA 1.699 53.903 52.037 0.279 0.000 0.665 240 A CB -0.387 18.716 19.000 0.172 0.000 0.795 240 A HN 0.617 nan 8.150 nan 0.000 0.460 241 K N -1.633 118.987 120.400 0.366 0.000 2.379 241 K HA 0.096 4.383 4.320 -0.055 0.000 0.194 241 K C 0.587 177.353 176.600 0.276 0.000 1.031 241 K CA 0.581 57.062 56.287 0.323 0.000 1.037 241 K CB 0.140 32.753 32.500 0.189 0.000 0.824 241 K HN 0.616 nan 8.250 nan 0.000 0.516 242 H N -1.556 117.722 119.070 0.346 0.000 3.398 242 H HA 0.199 4.722 4.556 -0.055 0.000 0.260 242 H C -0.771 174.508 175.328 -0.082 0.000 1.189 242 H CA -0.039 56.057 56.048 0.080 0.000 1.145 242 H CB 0.725 30.282 29.762 -0.341 0.000 1.599 242 H HN -0.051 nan 8.280 nan 0.000 0.615 243 F N 1.764 121.871 119.950 0.261 0.000 2.557 243 F HA 0.361 4.855 4.527 -0.055 0.000 0.316 243 F C 0.084 176.025 175.800 0.234 0.000 1.141 243 F CA -1.141 57.017 58.000 0.264 0.000 0.922 243 F CB 2.085 41.251 39.000 0.276 0.000 1.194 243 F HN -0.218 nan 8.300 nan 0.000 0.443 244 V N 0.271 120.362 119.914 0.296 0.000 3.126 244 V HA 1.031 5.118 4.120 -0.055 0.000 0.314 244 V C -1.025 175.200 176.094 0.217 0.000 1.138 244 V CA -1.086 61.336 62.300 0.203 0.000 1.034 244 V CB 1.633 33.475 31.823 0.031 0.000 1.075 244 V HN 0.940 nan 8.190 nan 0.000 0.442 245 A N 2.479 125.412 122.820 0.187 0.000 2.393 245 A HA 0.890 5.177 4.320 -0.055 0.000 0.306 245 A C -0.971 176.729 177.584 0.194 0.000 1.050 245 A CA -0.762 51.387 52.037 0.188 0.000 0.724 245 A CB 1.466 20.465 19.000 -0.001 0.000 1.248 245 A HN 1.105 nan 8.150 nan 0.000 0.424 246 L N 1.864 123.221 121.223 0.222 0.000 2.295 246 L HA 0.726 5.033 4.340 -0.055 0.000 0.281 246 L C 0.123 177.222 176.870 0.381 0.000 1.018 246 L CA -0.250 54.743 54.840 0.256 0.000 0.841 246 L CB 1.161 43.302 42.059 0.136 0.000 1.218 246 L HN 0.620 nan 8.230 nan 0.000 0.424 247 S N -0.106 115.723 115.700 0.214 0.000 2.625 247 S HA 0.474 4.911 4.470 -0.055 0.000 0.271 247 S C 0.563 174.815 174.600 -0.581 0.000 1.161 247 S CA 0.133 58.283 58.200 -0.084 0.000 0.820 247 S CB 1.959 65.075 63.200 -0.140 0.000 1.137 247 S HN 0.722 nan 8.310 nan 0.000 0.470 248 T N -0.810 113.299 114.554 -0.741 0.000 3.022 248 T HA 0.266 4.583 4.350 -0.055 0.000 0.250 248 T C 0.371 174.854 174.700 -0.361 0.000 1.060 248 T CA 0.092 61.796 62.100 -0.660 0.000 1.013 248 T CB -0.249 68.207 68.868 -0.686 0.000 0.982 248 T HN 0.375 nan 8.240 nan 0.000 0.508 249 N N 1.798 120.334 118.700 -0.273 0.000 2.801 249 N HA 0.181 4.888 4.740 -0.055 0.000 0.235 249 N C 0.527 175.908 175.510 -0.215 0.000 1.069 249 N CA 0.019 52.961 53.050 -0.181 0.000 0.946 249 N CB 1.134 39.572 38.487 -0.082 0.000 1.212 249 N HN 0.204 nan 8.380 nan 0.000 0.509 250 T N 1.149 115.587 114.554 -0.194 0.000 2.653 250 T HA -0.210 4.107 4.350 -0.055 0.000 0.268 250 T C 1.884 176.493 174.700 -0.151 0.000 1.035 250 T CA 1.885 63.875 62.100 -0.183 0.000 1.154 250 T CB -0.009 68.781 68.868 -0.130 0.000 0.862 250 T HN 0.600 nan 8.240 nan 0.000 0.441 251 A N 1.899 124.661 122.820 -0.097 0.000 1.858 251 A HA -0.140 4.147 4.320 -0.055 0.000 0.216 251 A C 2.327 179.889 177.584 -0.037 0.000 1.190 251 A CA 1.364 53.369 52.037 -0.054 0.000 0.617 251 A CB -0.367 18.617 19.000 -0.026 0.000 0.827 251 A HN 0.249 nan 8.150 nan 0.000 0.443 252 K N -0.223 120.163 120.400 -0.024 0.000 2.147 252 K HA -0.039 4.248 4.320 -0.055 0.000 0.205 252 K C 1.968 178.601 176.600 0.054 0.000 1.049 252 K CA 1.164 57.500 56.287 0.082 0.000 0.936 252 K CB -0.696 31.916 32.500 0.186 0.000 0.722 252 K HN 0.365 nan 8.250 nan 0.000 0.446 253 V N 1.451 121.154 119.914 -0.351 0.000 2.343 253 V HA -0.220 3.867 4.120 -0.055 0.000 0.247 253 V C 2.443 178.471 176.094 -0.111 0.000 1.051 253 V CA 1.616 63.547 62.300 -0.614 0.000 1.036 253 V CB -0.322 31.054 31.823 -0.745 0.000 0.654 253 V HN 0.313 nan 8.190 nan 0.000 0.451 254 K N -0.323 120.031 120.400 -0.078 0.000 2.057 254 K HA -0.210 4.077 4.320 -0.055 0.000 0.206 254 K C 2.255 178.875 176.600 0.033 0.000 1.050 254 K CA 1.587 57.864 56.287 -0.017 0.000 0.935 254 K CB -0.092 32.388 32.500 -0.034 0.000 0.715 254 K HN 0.523 nan 8.250 nan 0.000 0.439 255 E N -0.116 120.121 120.200 0.061 0.000 2.118 255 E HA -0.226 4.090 4.350 -0.055 0.000 0.195 255 E C 1.704 178.380 176.600 0.127 0.000 0.992 255 E CA 1.183 57.633 56.400 0.084 0.000 0.804 255 E CB -0.135 29.624 29.700 0.098 0.000 0.741 255 E HN 0.308 nan 8.360 nan 0.000 0.458 256 F N -0.199 119.803 119.950 0.086 0.000 2.293 256 F HA 0.003 4.497 4.527 -0.055 0.000 0.300 256 F C 1.221 177.037 175.800 0.026 0.000 1.086 256 F CA 1.535 59.597 58.000 0.103 0.000 1.375 256 F CB 0.342 39.522 39.000 0.299 0.000 1.045 256 F HN 0.149 nan 8.300 nan 0.000 0.516 257 G N 1.420 110.205 108.800 -0.025 0.000 2.173 257 G HA2 -0.198 3.729 3.960 -0.055 0.000 0.174 257 G HA3 -0.198 3.729 3.960 -0.055 0.000 0.174 257 G C -0.170 174.713 174.900 -0.029 0.000 1.025 257 G CA -0.074 44.951 45.100 -0.126 0.000 0.706 257 G HN 0.339 nan 8.290 nan 0.000 0.499 258 I N 0.658 121.300 120.570 0.119 0.000 2.392 258 I HA 0.264 4.401 4.170 -0.055 0.000 0.295 258 I C 0.524 176.684 176.117 0.071 0.000 0.985 258 I CA -0.742 60.652 61.300 0.156 0.000 1.221 258 I CB 1.269 39.429 38.000 0.267 0.000 1.366 258 I HN 0.144 nan 8.210 nan 0.000 0.467 259 D N 8.404 128.852 120.400 0.081 0.000 2.586 259 D HA -0.049 4.558 4.640 -0.055 0.000 0.234 259 D C -1.324 174.972 176.300 -0.005 0.000 1.132 259 D CA -0.510 53.517 54.000 0.044 0.000 0.860 259 D CB 0.955 41.803 40.800 0.079 0.000 1.159 259 D HN 0.271 nan 8.370 nan 0.000 0.490 260 P HA -0.178 nan 4.420 nan 0.000 0.220 260 P C 1.036 178.269 177.300 -0.111 0.000 1.148 260 P CA 0.965 64.019 63.100 -0.078 0.000 0.803 260 P CB 0.293 31.956 31.700 -0.062 0.000 0.782 261 Q N -0.293 119.458 119.800 -0.082 0.000 2.364 261 Q HA -0.029 4.278 4.340 -0.055 0.000 0.207 261 Q C 1.239 177.123 176.000 -0.195 0.000 0.970 261 Q CA 0.920 56.657 55.803 -0.110 0.000 0.888 261 Q CB -0.687 28.030 28.738 -0.035 0.000 0.951 261 Q HN 0.144 nan 8.270 nan 0.000 0.469 262 N N -0.749 117.868 118.700 -0.138 0.000 2.314 262 N HA 0.084 4.791 4.740 -0.055 0.000 0.200 262 N C -0.614 174.718 175.510 -0.297 0.000 1.135 262 N CA 0.185 53.143 53.050 -0.154 0.000 0.835 262 N CB 0.260 38.800 38.487 0.089 0.000 0.989 262 N HN 0.283 nan 8.380 nan 0.000 0.478 263 M N 0.717 120.079 119.600 -0.396 0.000 2.129 263 M HA 0.329 4.776 4.480 -0.055 0.000 0.348 263 M C -1.365 174.658 176.300 -0.462 0.000 1.116 263 M CA -0.598 54.517 55.300 -0.308 0.000 1.022 263 M CB 0.486 32.948 32.600 -0.230 0.000 1.599 263 M HN -0.178 nan 8.290 nan 0.000 0.449 264 F N 3.516 123.389 119.950 -0.129 0.000 2.361 264 F HA 0.377 4.871 4.527 -0.055 0.000 0.364 264 F C 0.207 175.957 175.800 -0.083 0.000 1.120 264 F CA -0.575 57.364 58.000 -0.103 0.000 1.102 264 F CB 0.809 39.738 39.000 -0.118 0.000 1.183 264 F HN 0.526 nan 8.300 nan 0.000 0.476 265 E N 3.857 124.028 120.200 -0.048 0.000 2.313 265 E HA 0.502 4.819 4.350 -0.055 0.000 0.272 265 E C -0.628 175.647 176.600 -0.542 0.000 1.038 265 E CA -0.431 55.794 56.400 -0.292 0.000 0.863 265 E CB 1.282 30.765 29.700 -0.363 0.000 1.060 265 E HN 0.543 nan 8.360 nan 0.000 0.402 266 F N -0.783 118.573 119.950 -0.991 0.000 2.876 266 F HA 0.721 5.215 4.527 -0.055 0.000 0.358 266 F C -0.843 174.090 175.800 -1.445 0.000 1.209 266 F CA -1.139 55.976 58.000 -1.474 0.000 1.051 266 F CB 1.270 39.925 39.000 -0.574 0.000 1.474 266 F HN 0.296 nan 8.300 nan 0.000 0.521 267 W N 0.806 121.851 121.300 -0.426 0.000 2.975 267 W HA 0.194 4.820 4.660 -0.055 0.000 0.342 267 W C -0.012 176.110 176.519 -0.663 0.000 1.168 267 W CA -0.364 56.523 57.345 -0.764 0.000 1.141 267 W CB 1.296 29.904 29.460 -1.420 0.000 1.445 267 W HN 0.704 nan 8.180 nan 0.000 0.560 268 D N -0.717 119.499 120.400 -0.306 0.000 2.263 268 D HA -0.194 4.413 4.640 -0.055 0.000 0.208 268 D C 1.465 177.784 176.300 0.033 0.000 0.971 268 D CA 1.157 55.090 54.000 -0.112 0.000 0.867 268 D CB -0.547 40.243 40.800 -0.018 0.000 0.929 268 D HN 0.525 nan 8.370 nan 0.000 0.492 269 W N 0.650 122.069 121.300 0.198 0.000 3.292 269 W HA 0.341 4.967 4.660 -0.055 0.000 0.263 269 W C -0.595 176.043 176.519 0.199 0.000 1.318 269 W CA -0.628 56.800 57.345 0.138 0.000 1.663 269 W CB -0.432 29.064 29.460 0.059 0.000 1.114 269 W HN -0.254 nan 8.180 nan 0.000 0.706 270 V N 2.632 122.742 119.914 0.325 0.000 2.304 270 V HA 0.434 4.521 4.120 -0.055 0.000 0.269 270 V C 1.019 177.346 176.094 0.388 0.000 1.036 270 V CA -0.651 61.909 62.300 0.435 0.000 0.840 270 V CB 0.228 32.322 31.823 0.452 0.000 1.036 270 V HN 0.132 nan 8.190 nan 0.000 0.466 271 G N 3.278 112.337 108.800 0.431 0.000 2.441 271 G HA2 0.378 4.305 3.960 -0.055 0.000 0.243 271 G HA3 0.378 4.305 3.960 -0.055 0.000 0.243 271 G C 1.126 176.222 174.900 0.327 0.000 1.281 271 G CA 0.199 45.546 45.100 0.412 0.000 0.854 271 G HN 0.871 nan 8.290 nan 0.000 0.560 272 G N 1.912 110.833 108.800 0.203 0.000 2.476 272 G HA2 -0.286 3.641 3.960 -0.055 0.000 0.218 272 G HA3 -0.286 3.641 3.960 -0.055 0.000 0.218 272 G C 1.668 176.564 174.900 -0.007 0.000 1.164 272 G CA 0.943 46.102 45.100 0.098 0.000 0.768 272 G HN 0.793 nan 8.290 nan 0.000 0.560 273 R N -0.808 119.633 120.500 -0.098 0.000 2.323 273 R HA 0.141 4.448 4.340 -0.055 0.000 0.198 273 R C 0.353 176.334 176.300 -0.532 0.000 0.988 273 R CA 0.524 56.395 56.100 -0.381 0.000 1.041 273 R CB -0.296 29.689 30.300 -0.526 0.000 0.926 273 R HN 0.479 nan 8.270 nan 0.000 0.476 274 Y N 0.423 120.750 120.300 0.045 0.000 2.719 274 Y HA 0.191 4.708 4.550 -0.055 0.000 0.251 274 Y C 1.297 177.357 175.900 0.266 0.000 1.159 274 Y CA -0.350 57.818 58.100 0.114 0.000 1.166 274 Y CB 1.256 39.654 38.460 -0.104 0.000 1.219 274 Y HN 0.196 nan 8.280 nan 0.000 0.551 275 S N -0.731 115.082 115.700 0.189 0.000 2.511 275 S HA -0.032 4.404 4.470 -0.055 0.000 0.214 275 S C 1.654 176.215 174.600 -0.065 0.000 0.997 275 S CA 0.116 58.366 58.200 0.082 0.000 0.908 275 S CB -0.511 62.639 63.200 -0.083 0.000 0.803 275 S HN 0.447 nan 8.310 nan 0.000 0.504 276 L N -1.277 119.805 121.223 -0.234 0.000 2.261 276 L HA 0.260 4.567 4.340 -0.055 0.000 0.216 276 L C 1.854 178.586 176.870 -0.230 0.000 1.114 276 L CA 0.984 55.608 54.840 -0.360 0.000 0.777 276 L CB -1.561 40.154 42.059 -0.573 0.000 0.910 276 L HN 0.355 nan 8.230 nan 0.000 0.440 277 W N 0.865 122.237 121.300 0.120 0.000 2.595 277 W HA 0.158 4.785 4.660 -0.056 0.000 0.257 277 W C 1.919 178.591 176.519 0.255 0.000 1.267 277 W CA 0.442 57.870 57.345 0.139 0.000 1.300 277 W CB -0.688 28.838 29.460 0.110 0.000 1.120 277 W HN 0.376 nan 8.180 nan 0.000 0.618 278 S N 0.329 116.237 115.700 0.347 0.000 2.566 278 S HA 0.629 5.066 4.470 -0.055 0.000 0.277 278 S C 1.659 176.327 174.600 0.114 0.000 1.150 278 S CA -0.107 58.246 58.200 0.255 0.000 1.032 278 S CB 0.543 63.784 63.200 0.069 0.000 1.157 278 S HN 0.044 nan 8.310 nan 0.000 0.507 279 A N 0.345 123.167 122.820 0.003 0.000 1.997 279 A HA -0.069 4.218 4.320 -0.055 0.000 0.221 279 A C 2.097 179.546 177.584 -0.224 0.000 1.172 279 A CA 1.544 53.541 52.037 -0.067 0.000 0.645 279 A CB -1.207 17.819 19.000 0.043 0.000 0.813 279 A HN 0.730 nan 8.150 nan 0.000 0.454 280 I N -0.085 120.254 120.570 -0.385 0.000 2.423 280 I HA -0.212 3.925 4.170 -0.055 0.000 0.254 280 I C 2.326 178.315 176.117 -0.213 0.000 1.151 280 I CA 1.538 62.633 61.300 -0.340 0.000 1.421 280 I CB -1.665 36.065 38.000 -0.450 0.000 1.079 280 I HN 0.387 nan 8.210 nan 0.000 0.431 281 G N 0.298 108.996 108.800 -0.171 0.000 3.061 281 G HA2 -0.039 3.888 3.960 -0.055 0.000 0.208 281 G HA3 -0.039 3.888 3.960 -0.055 0.000 0.208 281 G C 1.553 176.201 174.900 -0.420 0.000 1.175 281 G CA -0.165 44.823 45.100 -0.187 0.000 0.812 281 G HN 0.264 nan 8.290 nan 0.000 0.523 282 L N 1.928 122.928 121.223 -0.372 0.000 2.042 282 L HA -0.149 4.158 4.340 -0.055 0.000 0.210 282 L C 3.052 179.749 176.870 -0.288 0.000 1.076 282 L CA 2.628 57.222 54.840 -0.411 0.000 0.749 282 L CB -0.598 41.162 42.059 -0.498 0.000 0.893 282 L HN 0.316 nan 8.230 nan 0.000 0.432 283 S N -0.988 114.594 115.700 -0.197 0.000 2.399 283 S HA -0.189 4.248 4.470 -0.055 0.000 0.231 283 S C 2.039 176.609 174.600 -0.050 0.000 1.022 283 S CA 1.451 59.577 58.200 -0.124 0.000 0.983 283 S CB -1.034 62.098 63.200 -0.114 0.000 0.803 283 S HN 0.521 nan 8.310 nan 0.000 0.480 284 I N 2.546 123.077 120.570 -0.065 0.000 2.142 284 I HA -0.163 3.974 4.170 -0.055 0.000 0.240 284 I C 3.126 179.230 176.117 -0.021 0.000 1.078 284 I CA 1.329 62.631 61.300 0.003 0.000 1.343 284 I CB -0.766 37.254 38.000 0.033 0.000 1.046 284 I HN 0.420 nan 8.210 nan 0.000 0.405 285 A N 0.761 123.426 122.820 -0.259 0.000 1.933 285 A HA -0.152 4.135 4.320 -0.055 0.000 0.218 285 A C 2.313 179.886 177.584 -0.017 0.000 1.175 285 A CA 1.453 53.377 52.037 -0.187 0.000 0.628 285 A CB -0.884 17.871 19.000 -0.408 0.000 0.814 285 A HN 0.386 nan 8.150 nan 0.000 0.444 286 L N -1.779 119.414 121.223 -0.050 0.000 2.046 286 L HA -0.201 4.106 4.340 -0.055 0.000 0.208 286 L C 2.663 179.558 176.870 0.041 0.000 1.077 286 L CA 1.766 56.588 54.840 -0.030 0.000 0.747 286 L CB -0.534 41.478 42.059 -0.079 0.000 0.896 286 L HN 0.580 nan 8.230 nan 0.000 0.432 287 H N -0.346 118.701 119.070 -0.038 0.000 2.333 287 H HA -0.089 4.434 4.556 -0.055 0.000 0.302 287 H C 1.796 177.147 175.328 0.038 0.000 1.075 287 H CA 1.889 57.932 56.048 -0.009 0.000 1.348 287 H CB 0.178 29.940 29.762 0.000 0.000 1.393 287 H HN 0.173 nan 8.280 nan 0.000 0.509 288 V N -2.878 117.073 119.914 0.062 0.000 3.621 288 V HA 0.491 4.578 4.120 -0.055 0.000 0.285 288 V C 0.869 177.089 176.094 0.210 0.000 1.346 288 V CA 0.415 62.772 62.300 0.095 0.000 1.104 288 V CB -0.316 31.582 31.823 0.126 0.000 0.913 288 V HN 0.687 nan 8.190 nan 0.000 0.432 289 G N -0.086 108.792 108.800 0.130 0.000 2.692 289 G HA2 -0.224 3.703 3.960 -0.055 0.000 0.686 289 G HA3 -0.224 3.703 3.960 -0.055 0.000 0.686 289 G C -0.400 174.603 174.900 0.172 0.000 1.243 289 G CA -0.018 45.156 45.100 0.123 0.000 0.782 289 G HN 0.364 nan 8.290 nan 0.000 0.625 290 F N 0.772 120.755 119.950 0.055 0.000 2.234 290 F HA 0.017 4.511 4.527 -0.055 0.000 0.299 290 F C 2.335 178.222 175.800 0.144 0.000 1.087 290 F CA 2.288 60.361 58.000 0.123 0.000 1.340 290 F CB 0.100 39.157 39.000 0.095 0.000 1.031 290 F HN 0.525 nan 8.300 nan 0.000 0.500 291 D N -0.709 119.765 120.400 0.124 0.000 2.104 291 D HA -0.217 4.390 4.640 -0.055 0.000 0.194 291 D C 2.057 178.319 176.300 -0.064 0.000 0.994 291 D CA 1.890 55.885 54.000 -0.008 0.000 0.830 291 D CB -0.661 40.075 40.800 -0.108 0.000 0.959 291 D HN 0.468 nan 8.370 nan 0.000 0.452 292 H N -1.326 117.747 119.070 0.005 0.000 2.389 292 H HA -0.062 4.461 4.556 -0.054 0.000 0.299 292 H C 1.791 177.082 175.328 -0.062 0.000 1.081 292 H CA 0.640 56.656 56.048 -0.054 0.000 1.345 292 H CB -0.041 29.688 29.762 -0.055 0.000 1.393 292 H HN 0.057 nan 8.280 nan 0.000 0.520 293 F N 1.948 121.834 119.950 -0.105 0.000 2.134 293 F HA -0.172 4.321 4.527 -0.055 0.000 0.299 293 F C 2.067 177.713 175.800 -0.256 0.000 1.097 293 F CA 1.461 59.325 58.000 -0.226 0.000 1.264 293 F CB -0.094 38.679 39.000 -0.379 0.000 1.001 293 F HN 0.111 nan 8.300 nan 0.000 0.479 294 E N -0.429 119.566 120.200 -0.341 0.000 2.110 294 E HA -0.260 4.057 4.350 -0.055 0.000 0.193 294 E C 2.140 178.647 176.600 -0.156 0.000 0.988 294 E CA 1.399 57.628 56.400 -0.285 0.000 0.804 294 E CB -0.208 29.407 29.700 -0.140 0.000 0.745 294 E HN 0.605 nan 8.360 nan 0.000 0.458 295 Q N 0.359 120.112 119.800 -0.079 0.000 2.079 295 Q HA -0.157 4.150 4.340 -0.055 0.000 0.200 295 Q C 2.295 178.271 176.000 -0.039 0.000 0.974 295 Q CA 0.815 56.624 55.803 0.011 0.000 0.840 295 Q CB -0.112 28.657 28.738 0.052 0.000 0.898 295 Q HN 0.177 nan 8.270 nan 0.000 0.430 296 L N 0.725 121.876 121.223 -0.120 0.000 1.990 296 L HA -0.227 4.080 4.340 -0.055 0.000 0.213 296 L C 1.945 178.773 176.870 -0.071 0.000 1.072 296 L CA 1.720 56.486 54.840 -0.124 0.000 0.755 296 L CB -0.415 41.536 42.059 -0.180 0.000 0.889 296 L HN 0.219 nan 8.230 nan 0.000 0.432 297 L N -1.271 119.838 121.223 -0.191 0.000 2.042 297 L HA -0.223 4.084 4.340 -0.055 0.000 0.210 297 L C 2.472 179.275 176.870 -0.112 0.000 1.076 297 L CA 1.490 56.254 54.840 -0.127 0.000 0.749 297 L CB -0.728 41.193 42.059 -0.230 0.000 0.893 297 L HN 0.255 nan 8.230 nan 0.000 0.432 298 S N -0.064 115.581 115.700 -0.093 0.000 2.402 298 S HA -0.095 4.342 4.470 -0.055 0.000 0.229 298 S C 2.016 176.478 174.600 -0.230 0.000 1.021 298 S CA 1.082 59.285 58.200 0.006 0.000 0.974 298 S CB -0.452 62.841 63.200 0.154 0.000 0.800 298 S HN 0.613 nan 8.310 nan 0.000 0.484 299 G N 1.442 109.785 108.800 -0.763 0.000 2.402 299 G HA2 -0.032 3.895 3.960 -0.055 0.000 0.216 299 G HA3 -0.032 3.895 3.960 -0.055 0.000 0.216 299 G C 1.570 176.191 174.900 -0.466 0.000 1.162 299 G CA 0.809 45.068 45.100 -1.401 0.000 0.777 299 G HN 0.560 nan 8.290 nan 0.000 0.539 300 A N 0.425 123.081 122.820 -0.273 0.000 1.902 300 A HA -0.126 4.160 4.320 -0.055 0.000 0.217 300 A C 2.119 179.639 177.584 -0.106 0.000 1.181 300 A CA 2.156 54.037 52.037 -0.261 0.000 0.623 300 A CB -0.812 17.744 19.000 -0.739 0.000 0.818 300 A HN 0.509 nan 8.150 nan 0.000 0.443 301 H N -2.222 116.762 119.070 -0.144 0.000 2.353 301 H HA -0.207 4.316 4.556 -0.055 0.000 0.300 301 H C 1.749 177.118 175.328 0.069 0.000 1.090 301 H CA 2.135 58.163 56.048 -0.034 0.000 1.327 301 H CB -0.475 29.279 29.762 -0.014 0.000 1.383 301 H HN 0.680 nan 8.280 nan 0.000 0.508 302 W N 0.203 121.454 121.300 -0.082 0.000 2.318 302 W HA -0.301 4.326 4.660 -0.055 0.000 0.313 302 W C 2.396 178.909 176.519 -0.009 0.000 1.221 302 W CA 2.141 59.470 57.345 -0.027 0.000 1.266 302 W CB -0.351 29.173 29.460 0.107 0.000 1.150 302 W HN 0.301 nan 8.180 nan 0.000 0.496 303 M N 0.928 120.736 119.600 0.345 0.000 2.175 303 M HA -0.165 4.282 4.480 -0.055 0.000 0.264 303 M C 1.400 177.832 176.300 0.220 0.000 1.063 303 M CA 2.021 57.510 55.300 0.315 0.000 1.119 303 M CB -0.860 31.918 32.600 0.296 0.000 1.377 303 M HN -0.119 nan 8.290 nan 0.000 0.415 304 D N -0.305 120.201 120.400 0.177 0.000 2.104 304 D HA -0.187 4.420 4.640 -0.055 0.000 0.194 304 D C 2.009 178.336 176.300 0.045 0.000 0.994 304 D CA 1.198 55.370 54.000 0.286 0.000 0.830 304 D CB -0.313 40.620 40.800 0.222 0.000 0.959 304 D HN 0.417 nan 8.370 nan 0.000 0.452 305 Q N -0.202 119.459 119.800 -0.231 0.000 2.079 305 Q HA -0.153 4.154 4.340 -0.055 0.000 0.200 305 Q C 2.115 177.872 176.000 -0.405 0.000 0.974 305 Q CA 1.069 56.639 55.803 -0.388 0.000 0.840 305 Q CB -0.663 27.768 28.738 -0.511 0.000 0.898 305 Q HN 0.558 nan 8.270 nan 0.000 0.430 306 H N 0.143 118.880 119.070 -0.555 0.000 2.319 306 H HA -0.176 4.347 4.556 -0.055 0.000 0.299 306 H C 1.719 176.940 175.328 -0.178 0.000 1.092 306 H CA 1.902 57.677 56.048 -0.455 0.000 1.302 306 H CB -0.349 29.113 29.762 -0.500 0.000 1.373 306 H HN 0.181 nan 8.280 nan 0.000 0.497 307 F N 0.208 120.002 119.950 -0.261 0.000 2.171 307 F HA -0.119 4.376 4.527 -0.054 0.000 0.300 307 F C 2.130 177.656 175.800 -0.457 0.000 1.090 307 F CA 1.176 58.992 58.000 -0.306 0.000 1.293 307 F CB -0.817 38.025 39.000 -0.263 0.000 1.013 307 F HN 0.327 nan 8.300 nan 0.000 0.486 308 L N 0.453 121.277 121.223 -0.665 0.000 2.072 308 L HA -0.111 4.196 4.340 -0.055 0.000 0.205 308 L C 2.090 178.585 176.870 -0.624 0.000 1.079 308 L CA 1.926 56.216 54.840 -0.916 0.000 0.752 308 L CB -0.669 40.792 42.059 -0.998 0.000 0.906 308 L HN 0.030 nan 8.230 nan 0.000 0.436 309 K N -1.850 118.258 120.400 -0.488 0.000 2.334 309 K HA 0.152 4.439 4.320 -0.055 0.000 0.195 309 K C 0.177 176.576 176.600 -0.335 0.000 1.045 309 K CA 0.194 56.255 56.287 -0.376 0.000 1.004 309 K CB 0.268 32.575 32.500 -0.322 0.000 0.837 309 K HN 0.200 nan 8.250 nan 0.000 0.510 310 T N 3.570 117.886 114.554 -0.397 0.000 2.817 310 T HA 0.221 4.538 4.350 -0.055 0.000 0.293 310 T C -2.589 171.954 174.700 -0.261 0.000 0.964 310 T CA -1.644 60.247 62.100 -0.348 0.000 1.085 310 T CB 1.289 69.824 68.868 -0.555 0.000 0.921 310 T HN -0.140 nan 8.240 nan 0.000 0.502 311 P HA 0.062 nan 4.420 nan 0.000 0.263 311 P C 1.094 178.315 177.300 -0.131 0.000 1.175 311 P CA -0.009 63.003 63.100 -0.147 0.000 0.761 311 P CB 0.430 32.061 31.700 -0.115 0.000 0.794 312 L N 2.664 123.818 121.223 -0.115 0.000 2.081 312 L HA -0.223 4.084 4.340 -0.055 0.000 0.212 312 L C 2.266 179.085 176.870 -0.086 0.000 1.080 312 L CA 1.732 56.520 54.840 -0.088 0.000 0.754 312 L CB -0.833 41.179 42.059 -0.077 0.000 0.893 312 L HN 0.555 nan 8.230 nan 0.000 0.433 313 E N 2.161 122.304 120.200 -0.094 0.000 2.333 313 E HA -0.228 4.089 4.350 -0.055 0.000 0.198 313 E C 0.953 177.504 176.600 -0.081 0.000 1.007 313 E CA 1.220 57.559 56.400 -0.100 0.000 0.845 313 E CB -0.121 29.517 29.700 -0.103 0.000 0.766 313 E HN 0.677 nan 8.360 nan 0.000 0.507 314 K N 0.222 120.589 120.400 -0.056 0.000 2.706 314 K HA 0.253 4.540 4.320 -0.055 0.000 0.203 314 K C 0.116 176.742 176.600 0.045 0.000 1.102 314 K CA -0.554 55.733 56.287 0.000 0.000 1.058 314 K CB 0.142 32.646 32.500 0.008 0.000 0.779 314 K HN -0.187 nan 8.250 nan 0.000 0.483 315 N N 1.617 120.319 118.700 0.003 0.000 2.457 315 N HA 0.218 4.925 4.740 -0.055 0.000 0.250 315 N C 0.664 176.273 175.510 0.166 0.000 0.982 315 N CA 0.099 53.168 53.050 0.031 0.000 0.941 315 N CB 1.681 40.141 38.487 -0.046 0.000 1.120 315 N HN 0.286 nan 8.380 nan 0.000 0.505 316 A N 6.861 129.935 122.820 0.423 0.000 1.859 316 A HA -0.086 4.201 4.320 -0.055 0.000 0.217 316 A C -0.573 177.035 177.584 0.041 0.000 1.198 316 A CA 1.438 53.583 52.037 0.180 0.000 0.629 316 A CB -1.315 17.761 19.000 0.126 0.000 0.830 316 A HN 0.639 nan 8.150 nan 0.000 0.446 317 P HA -0.082 nan 4.420 nan 0.000 0.217 317 P C 1.637 178.892 177.300 -0.075 0.000 1.150 317 P CA 1.471 64.517 63.100 -0.090 0.000 0.832 317 P CB -0.285 31.294 31.700 -0.203 0.000 0.787 318 V N 0.582 120.496 119.914 0.001 0.000 2.295 318 V HA -0.222 3.865 4.120 -0.055 0.000 0.246 318 V C 2.823 178.875 176.094 -0.070 0.000 1.049 318 V CA 1.623 63.931 62.300 0.014 0.000 1.024 318 V CB -1.277 30.589 31.823 0.071 0.000 0.648 318 V HN 0.013 nan 8.190 nan 0.000 0.447 319 L N -0.794 120.359 121.223 -0.117 0.000 2.046 319 L HA -0.179 4.128 4.340 -0.055 0.000 0.208 319 L C 2.446 179.200 176.870 -0.194 0.000 1.077 319 L CA 1.464 56.161 54.840 -0.239 0.000 0.747 319 L CB -0.594 41.200 42.059 -0.441 0.000 0.896 319 L HN 0.310 nan 8.230 nan 0.000 0.432 320 L N -0.241 120.903 121.223 -0.132 0.000 2.046 320 L HA -0.211 4.096 4.340 -0.055 0.000 0.208 320 L C 2.935 179.783 176.870 -0.036 0.000 1.077 320 L CA 1.200 56.004 54.840 -0.061 0.000 0.747 320 L CB -0.763 41.236 42.059 -0.100 0.000 0.896 320 L HN 0.250 nan 8.230 nan 0.000 0.432 321 A N 0.216 122.993 122.820 -0.071 0.000 1.883 321 A HA -0.192 4.095 4.320 -0.055 0.000 0.217 321 A C 2.252 179.794 177.584 -0.071 0.000 1.186 321 A CA 1.582 53.568 52.037 -0.084 0.000 0.624 321 A CB -0.740 18.198 19.000 -0.103 0.000 0.822 321 A HN 0.366 nan 8.150 nan 0.000 0.444 322 L N -0.802 120.378 121.223 -0.072 0.000 2.093 322 L HA -0.158 4.149 4.340 -0.055 0.000 0.208 322 L C 2.564 179.439 176.870 0.008 0.000 1.085 322 L CA 0.920 55.726 54.840 -0.056 0.000 0.755 322 L CB -0.525 41.473 42.059 -0.102 0.000 0.904 322 L HN 0.376 nan 8.230 nan 0.000 0.435 323 L N -0.484 120.748 121.223 0.014 0.000 2.046 323 L HA -0.152 4.155 4.340 -0.055 0.000 0.208 323 L C 2.689 179.681 176.870 0.203 0.000 1.077 323 L CA 1.446 56.340 54.840 0.089 0.000 0.747 323 L CB -1.168 41.001 42.059 0.183 0.000 0.896 323 L HN 0.310 nan 8.230 nan 0.000 0.432 324 G N 0.333 109.270 108.800 0.229 0.000 2.446 324 G HA2 -0.230 3.697 3.960 -0.055 0.000 0.217 324 G HA3 -0.230 3.697 3.960 -0.055 0.000 0.217 324 G C 1.524 176.607 174.900 0.305 0.000 1.168 324 G CA 0.560 45.837 45.100 0.294 0.000 0.771 324 G HN 0.159 nan 8.290 nan 0.000 0.551 325 I N -0.087 120.602 120.570 0.199 0.000 2.163 325 I HA -0.170 3.967 4.170 -0.055 0.000 0.243 325 I C 2.432 178.756 176.117 0.344 0.000 1.085 325 I CA 0.948 62.398 61.300 0.250 0.000 1.347 325 I CB -1.161 36.896 38.000 0.096 0.000 1.044 325 I HN 0.484 nan 8.210 nan 0.000 0.408 326 W N 1.360 122.686 121.300 0.044 0.000 2.317 326 W HA -0.319 4.307 4.660 -0.056 0.000 0.318 326 W C 2.560 179.145 176.519 0.109 0.000 1.227 326 W CA 1.531 58.866 57.345 -0.016 0.000 1.269 326 W CB -0.454 28.884 29.460 -0.203 0.000 1.155 326 W HN 0.097 nan 8.180 nan 0.000 0.484 327 Y N 0.278 120.775 120.300 0.327 0.000 2.314 327 Y HA -0.118 4.400 4.550 -0.052 0.000 0.293 327 Y C 2.436 178.456 175.900 0.200 0.000 1.129 327 Y CA 1.383 59.611 58.100 0.213 0.000 1.201 327 Y CB -1.068 37.514 38.460 0.203 0.000 0.999 327 Y HN -0.088 nan 8.280 nan 0.000 0.541 328 I N -0.201 120.598 120.570 0.383 0.000 2.206 328 I HA -0.247 3.890 4.170 -0.055 0.000 0.239 328 I C 1.365 177.631 176.117 0.247 0.000 1.078 328 I CA 1.557 63.050 61.300 0.321 0.000 1.367 328 I CB -0.293 37.956 38.000 0.414 0.000 1.078 328 I HN 0.133 nan 8.210 nan 0.000 0.413 329 N N -0.957 117.918 118.700 0.293 0.000 2.424 329 N HA -0.007 4.700 4.740 -0.055 0.000 0.178 329 N C 1.422 177.015 175.510 0.138 0.000 1.060 329 N CA 0.462 53.691 53.050 0.299 0.000 0.901 329 N CB 0.243 39.025 38.487 0.492 0.000 0.979 329 N HN 0.319 nan 8.380 nan 0.000 0.451 330 C N -1.295 117.939 119.300 -0.111 0.000 2.393 330 C HA 0.197 4.623 4.460 -0.055 0.000 0.332 330 C C 1.830 176.295 174.990 -0.874 0.000 1.423 330 C CA -0.183 58.433 59.018 -0.669 0.000 2.097 330 C CB -0.847 26.242 27.740 -1.084 0.000 2.274 330 C HN 0.413 nan 8.230 nan 0.000 0.570 331 Y N 1.294 121.305 120.300 -0.481 0.000 2.519 331 Y HA 0.241 4.759 4.550 -0.053 0.000 0.287 331 Y C 2.110 178.002 175.900 -0.013 0.000 1.128 331 Y CA 1.201 59.215 58.100 -0.144 0.000 1.282 331 Y CB -0.308 38.175 38.460 0.038 0.000 1.027 331 Y HN 0.460 nan 8.280 nan 0.000 0.551 332 G N -0.165 108.719 108.800 0.139 0.000 2.176 332 G HA2 -0.299 3.628 3.960 -0.055 0.000 0.252 332 G HA3 -0.299 3.628 3.960 -0.055 0.000 0.252 332 G C -0.195 174.791 174.900 0.142 0.000 1.024 332 G CA -0.061 45.113 45.100 0.123 0.000 0.755 332 G HN 0.300 nan 8.290 nan 0.000 0.507 333 C N 0.543 119.956 119.300 0.189 0.000 2.627 333 C HA 0.306 4.733 4.460 -0.055 0.000 0.404 333 C C 1.860 176.942 174.990 0.153 0.000 1.340 333 C CA -0.072 59.042 59.018 0.161 0.000 1.758 333 C CB 0.337 28.178 27.740 0.168 0.000 2.501 333 C HN 0.639 nan 8.230 nan 0.000 0.588 334 E N 0.674 120.943 120.200 0.114 0.000 2.152 334 E HA -0.081 4.236 4.350 -0.055 0.000 0.192 334 E C 1.176 177.860 176.600 0.139 0.000 0.983 334 E CA 1.017 57.474 56.400 0.095 0.000 0.818 334 E CB 0.271 30.000 29.700 0.048 0.000 0.758 334 E HN 0.896 nan 8.360 nan 0.000 0.467 335 T N -2.241 112.425 114.554 0.187 0.000 2.942 335 T HA 0.430 4.747 4.350 -0.055 0.000 0.289 335 T C -1.015 173.883 174.700 0.330 0.000 1.044 335 T CA -0.888 61.385 62.100 0.289 0.000 1.023 335 T CB 2.112 71.209 68.868 0.382 0.000 1.123 335 T HN 0.045 nan 8.240 nan 0.000 0.512 336 H N -0.036 119.167 119.070 0.221 0.000 2.840 336 H HA 0.654 5.179 4.556 -0.052 0.000 0.340 336 H C -0.824 174.424 175.328 -0.134 0.000 1.004 336 H CA -0.236 55.863 56.048 0.084 0.000 1.288 336 H CB 1.278 31.113 29.762 0.120 0.000 1.607 336 H HN 1.069 nan 8.280 nan 0.000 0.522 337 A N 5.731 128.137 122.820 -0.690 0.000 2.290 337 A HA 0.553 4.840 4.320 -0.055 0.000 0.310 337 A C -0.976 176.230 177.584 -0.630 0.000 1.202 337 A CA -0.720 50.729 52.037 -0.980 0.000 0.837 337 A CB 0.432 18.705 19.000 -1.212 0.000 1.139 337 A HN 0.695 nan 8.150 nan 0.000 0.509 338 L N 3.226 124.202 121.223 -0.411 0.000 2.298 338 L HA 0.434 4.741 4.340 -0.055 0.000 0.284 338 L C -0.897 175.905 176.870 -0.113 0.000 1.013 338 L CA -0.138 54.624 54.840 -0.130 0.000 0.824 338 L CB 1.132 43.222 42.059 0.053 0.000 1.221 338 L HN 0.603 nan 8.230 nan 0.000 0.418 339 L N 5.736 126.899 121.223 -0.100 0.000 2.457 339 L HA 0.378 4.685 4.340 -0.055 0.000 0.252 339 L C -2.355 174.604 176.870 0.147 0.000 1.132 339 L CA -1.624 53.169 54.840 -0.079 0.000 0.938 339 L CB 1.134 42.954 42.059 -0.398 0.000 1.246 339 L HN 0.333 nan 8.230 nan 0.000 0.476 340 P HA 0.051 nan 4.420 nan 0.000 0.282 340 P C -0.857 176.620 177.300 0.295 0.000 1.262 340 P CA -0.145 63.112 63.100 0.262 0.000 0.773 340 P CB 0.565 32.349 31.700 0.140 0.000 0.879 341 Y N 2.256 122.669 120.300 0.188 0.000 2.735 341 Y HA 0.305 4.817 4.550 -0.063 0.000 0.354 341 Y C 0.292 176.262 175.900 0.116 0.000 1.288 341 Y CA 0.185 58.386 58.100 0.169 0.000 1.836 341 Y CB -0.386 38.225 38.460 0.252 0.000 1.920 341 Y HN 0.393 nan 8.280 nan 0.000 0.438 342 D N -0.490 120.008 120.400 0.163 0.000 2.484 342 D HA 0.099 4.706 4.640 -0.055 0.000 0.206 342 D C 0.541 176.909 176.300 0.114 0.000 1.322 342 D CA -0.198 53.895 54.000 0.156 0.000 0.913 342 D CB 0.957 41.885 40.800 0.214 0.000 1.559 342 D HN -0.060 nan 8.370 nan 0.000 0.565 343 Q N 1.719 121.531 119.800 0.020 0.000 2.096 343 Q HA -0.167 4.140 4.340 -0.055 0.000 0.204 343 Q C 1.131 177.185 176.000 0.090 0.000 0.982 343 Q CA 1.606 57.386 55.803 -0.038 0.000 0.850 343 Q CB -0.240 28.366 28.738 -0.219 0.000 0.901 343 Q HN 0.752 nan 8.270 nan 0.000 0.422 344 Y N -0.481 119.913 120.300 0.156 0.000 2.274 344 Y HA -0.125 4.393 4.550 -0.053 0.000 0.290 344 Y C 1.942 177.959 175.900 0.196 0.000 1.145 344 Y CA 0.427 58.639 58.100 0.188 0.000 1.203 344 Y CB -0.021 38.524 38.460 0.142 0.000 0.984 344 Y HN 0.094 nan 8.280 nan 0.000 0.533 345 M N 0.290 120.075 119.600 0.309 0.000 2.639 345 M HA -0.024 4.422 4.480 -0.055 0.000 0.220 345 M C 1.283 177.707 176.300 0.206 0.000 1.155 345 M CA 0.357 55.783 55.300 0.210 0.000 1.003 345 M CB -0.443 32.227 32.600 0.117 0.000 1.725 345 M HN 0.464 nan 8.290 nan 0.000 0.489 346 H N -1.242 117.906 119.070 0.131 0.000 2.518 346 H HA 0.017 4.540 4.556 -0.056 0.000 0.289 346 H C 1.507 176.897 175.328 0.103 0.000 1.051 346 H CA 0.926 57.033 56.048 0.099 0.000 1.280 346 H CB 0.076 29.871 29.762 0.055 0.000 1.380 346 H HN 0.100 nan 8.280 nan 0.000 0.566 347 R N -0.471 119.831 120.500 -0.330 0.000 2.432 347 R HA 0.104 4.411 4.340 -0.055 0.000 0.260 347 R C 0.875 177.159 176.300 -0.028 0.000 0.935 347 R CA -0.218 55.744 56.100 -0.229 0.000 1.080 347 R CB -0.860 29.205 30.300 -0.392 0.000 1.155 347 R HN 0.358 nan 8.270 nan 0.000 0.531 348 F N 1.781 121.692 119.950 -0.064 0.000 2.095 348 F HA -0.201 4.293 4.527 -0.056 0.000 0.298 348 F C 2.108 177.967 175.800 0.099 0.000 1.104 348 F CA 1.806 59.820 58.000 0.023 0.000 1.232 348 F CB -0.038 39.008 39.000 0.078 0.000 0.987 348 F HN 0.103 nan 8.300 nan 0.000 0.475 349 A N 0.104 123.046 122.820 0.203 0.000 1.902 349 A HA -0.061 4.226 4.320 -0.055 0.000 0.217 349 A C 2.371 179.965 177.584 0.018 0.000 1.181 349 A CA 1.713 53.810 52.037 0.100 0.000 0.623 349 A CB -1.537 17.521 19.000 0.097 0.000 0.818 349 A HN 0.471 nan 8.150 nan 0.000 0.443 350 A N -1.601 121.219 122.820 0.001 0.000 1.933 350 A HA -0.098 4.189 4.320 -0.055 0.000 0.218 350 A C 2.111 179.622 177.584 -0.121 0.000 1.175 350 A CA 1.628 53.639 52.037 -0.044 0.000 0.628 350 A CB -0.765 18.209 19.000 -0.044 0.000 0.814 350 A HN 0.737 nan 8.150 nan 0.000 0.444 351 Y N -0.826 119.290 120.300 -0.306 0.000 2.145 351 Y HA -0.184 4.332 4.550 -0.056 0.000 0.286 351 Y C 1.814 177.362 175.900 -0.586 0.000 1.145 351 Y CA 1.973 59.774 58.100 -0.497 0.000 1.148 351 Y CB -0.392 37.662 38.460 -0.676 0.000 0.981 351 Y HN 0.278 nan 8.280 nan 0.000 0.507 352 F N 0.092 119.834 119.950 -0.346 0.000 2.661 352 F HA -0.076 4.418 4.527 -0.056 0.000 0.298 352 F C 2.493 178.132 175.800 -0.268 0.000 1.137 352 F CA 0.864 58.632 58.000 -0.387 0.000 1.454 352 F CB -0.256 38.492 39.000 -0.419 0.000 1.103 352 F HN 0.120 nan 8.300 nan 0.000 0.577 353 Q N 0.422 120.179 119.800 -0.072 0.000 2.077 353 Q HA -0.316 3.991 4.340 -0.055 0.000 0.206 353 Q C 2.319 178.245 176.000 -0.123 0.000 0.989 353 Q CA 2.152 57.924 55.803 -0.052 0.000 0.853 353 Q CB -0.145 28.569 28.738 -0.040 0.000 0.907 353 Q HN 0.504 nan 8.270 nan 0.000 0.418 354 Q N -1.088 118.559 119.800 -0.254 0.000 2.016 354 Q HA -0.123 4.184 4.340 -0.055 0.000 0.200 354 Q C 1.985 177.784 176.000 -0.336 0.000 0.978 354 Q CA 1.494 57.118 55.803 -0.299 0.000 0.833 354 Q CB -0.391 28.114 28.738 -0.389 0.000 0.895 354 Q HN 0.467 nan 8.270 nan 0.000 0.427 355 G N 0.877 109.367 108.800 -0.516 0.000 2.469 355 G HA2 -0.319 3.608 3.960 -0.055 0.000 0.219 355 G HA3 -0.319 3.608 3.960 -0.055 0.000 0.219 355 G C 1.239 176.075 174.900 -0.108 0.000 1.150 355 G CA 1.156 45.988 45.100 -0.447 0.000 0.763 355 G HN 0.438 nan 8.290 nan 0.000 0.561 356 D N 0.127 120.538 120.400 0.018 0.000 2.146 356 D HA 0.021 4.627 4.640 -0.055 0.000 0.209 356 D C 2.767 179.093 176.300 0.044 0.000 0.973 356 D CA 0.663 54.709 54.000 0.078 0.000 0.860 356 D CB -0.140 40.720 40.800 0.100 0.000 1.015 356 D HN 0.287 nan 8.370 nan 0.000 0.465 357 M N 0.353 119.960 119.600 0.012 0.000 2.175 357 M HA -0.069 4.378 4.480 -0.055 0.000 0.264 357 M C 2.172 178.465 176.300 -0.011 0.000 1.063 357 M CA 1.052 56.358 55.300 0.010 0.000 1.119 357 M CB -0.128 32.474 32.600 0.003 0.000 1.377 357 M HN 0.008 nan 8.290 nan 0.000 0.415 358 E N -0.117 120.053 120.200 -0.050 0.000 2.208 358 E HA -0.100 4.217 4.350 -0.055 0.000 0.193 358 E C 1.806 178.389 176.600 -0.029 0.000 0.988 358 E CA 0.933 57.302 56.400 -0.051 0.000 0.828 358 E CB 0.282 29.927 29.700 -0.092 0.000 0.763 358 E HN 0.378 nan 8.360 nan 0.000 0.478 359 S N 0.838 116.525 115.700 -0.022 0.000 2.345 359 S HA -0.030 4.407 4.470 -0.055 0.000 0.219 359 S C 1.318 175.926 174.600 0.013 0.000 1.031 359 S CA 0.937 59.130 58.200 -0.013 0.000 0.984 359 S CB -0.009 63.200 63.200 0.015 0.000 0.874 359 S HN 0.264 nan 8.310 nan 0.000 0.451 360 N N 0.622 119.364 118.700 0.070 0.000 2.203 360 N HA 0.184 4.891 4.740 -0.055 0.000 0.207 360 N C 0.393 175.944 175.510 0.068 0.000 1.130 360 N CA 0.026 53.161 53.050 0.142 0.000 0.861 360 N CB 0.492 39.178 38.487 0.332 0.000 1.005 360 N HN 0.300 nan 8.380 nan 0.000 0.507 361 G N 1.085 109.907 108.800 0.036 0.000 3.101 361 G HA2 0.158 4.085 3.960 -0.055 0.000 0.272 361 G HA3 0.158 4.085 3.960 -0.055 0.000 0.272 361 G C 0.171 175.095 174.900 0.040 0.000 0.801 361 G CA -0.024 45.081 45.100 0.007 0.000 1.978 361 G HN -0.128 nan 8.290 nan 0.000 0.591 362 K N 0.471 120.900 120.400 0.048 0.000 2.480 362 K HA 0.335 4.622 4.320 -0.055 0.000 0.258 362 K C -0.545 176.148 176.600 0.156 0.000 0.990 362 K CA -0.975 55.389 56.287 0.129 0.000 0.857 362 K CB 2.009 34.575 32.500 0.111 0.000 1.384 362 K HN 0.451 nan 8.250 nan 0.000 0.446 363 Y N -1.356 118.924 120.300 -0.033 0.000 2.729 363 Y HA 0.421 4.938 4.550 -0.055 0.000 0.266 363 Y C -0.316 175.557 175.900 -0.045 0.000 1.064 363 Y CA -0.584 57.468 58.100 -0.079 0.000 1.251 363 Y CB 0.844 39.253 38.460 -0.084 0.000 1.379 363 Y HN 0.154 nan 8.280 nan 0.000 0.569 364 I N 3.182 123.562 120.570 -0.316 0.000 2.406 364 I HA 0.296 4.433 4.170 -0.055 0.000 0.290 364 I C 0.470 176.565 176.117 -0.036 0.000 0.999 364 I CA -0.709 60.423 61.300 -0.280 0.000 1.124 364 I CB 1.618 39.414 38.000 -0.339 0.000 1.289 364 I HN 0.316 nan 8.210 nan 0.000 0.441 365 T N 1.782 116.332 114.554 -0.007 0.000 2.824 365 T HA 0.277 4.594 4.350 -0.055 0.000 0.277 365 T C 1.161 175.917 174.700 0.094 0.000 0.975 365 T CA -0.581 61.567 62.100 0.080 0.000 0.966 365 T CB 1.594 70.498 68.868 0.059 0.000 1.054 365 T HN 0.638 nan 8.240 nan 0.000 0.533 366 K N 0.289 120.729 120.400 0.066 0.000 2.113 366 K HA -0.171 4.116 4.320 -0.055 0.000 0.208 366 K C 2.348 178.847 176.600 -0.168 0.000 1.047 366 K CA 1.858 58.017 56.287 -0.214 0.000 0.928 366 K CB -0.530 31.725 32.500 -0.408 0.000 0.716 366 K HN 0.738 nan 8.250 nan 0.000 0.446 367 S N -1.523 114.128 115.700 -0.082 0.000 2.515 367 S HA 0.056 4.493 4.470 -0.055 0.000 0.231 367 S C 1.421 175.997 174.600 -0.041 0.000 0.987 367 S CA 0.768 58.931 58.200 -0.062 0.000 0.936 367 S CB 0.167 63.343 63.200 -0.039 0.000 0.766 367 S HN 0.568 nan 8.310 nan 0.000 0.528 368 G N 0.563 109.345 108.800 -0.030 0.000 2.194 368 G HA2 -0.077 3.850 3.960 -0.055 0.000 0.236 368 G HA3 -0.077 3.850 3.960 -0.055 0.000 0.236 368 G C 0.248 175.112 174.900 -0.061 0.000 0.987 368 G CA -0.081 44.995 45.100 -0.039 0.000 0.635 368 G HN 1.279 nan 8.290 nan 0.000 0.520 369 A N 0.488 123.280 122.820 -0.047 0.000 2.407 369 A HA 0.665 4.952 4.320 -0.055 0.000 0.248 369 A C 0.851 178.385 177.584 -0.083 0.000 1.082 369 A CA 0.185 52.193 52.037 -0.048 0.000 0.785 369 A CB 0.313 19.300 19.000 -0.021 0.000 1.020 369 A HN 0.564 nan 8.150 nan 0.000 0.489 370 R N 1.080 121.528 120.500 -0.085 0.000 2.590 370 R HA 0.281 4.588 4.340 -0.055 0.000 0.274 370 R C 0.182 176.431 176.300 -0.086 0.000 1.061 370 R CA 0.005 56.045 56.100 -0.101 0.000 1.081 370 R CB 0.318 30.606 30.300 -0.020 0.000 0.984 370 R HN 0.737 nan 8.270 nan 0.000 0.448 371 V N 1.351 121.180 119.914 -0.142 0.000 2.843 371 V HA 0.061 4.148 4.120 -0.055 0.000 0.305 371 V C 0.315 176.261 176.094 -0.248 0.000 1.065 371 V CA -0.230 61.880 62.300 -0.316 0.000 1.116 371 V CB 1.185 32.623 31.823 -0.641 0.000 0.968 371 V HN 0.906 nan 8.190 nan 0.000 0.487 372 D N 1.620 121.891 120.400 -0.215 0.000 2.772 372 D HA 0.259 4.866 4.640 -0.055 0.000 0.272 372 D C -0.079 176.222 176.300 0.001 0.000 1.314 372 D CA -0.037 53.926 54.000 -0.062 0.000 0.835 372 D CB -0.540 40.279 40.800 0.032 0.000 1.080 372 D HN 1.061 nan 8.370 nan 0.000 0.482 373 H N -3.728 115.315 119.070 -0.045 0.000 3.014 373 H HA 0.474 4.997 4.556 -0.055 0.000 0.337 373 H C -0.690 174.551 175.328 -0.145 0.000 1.320 373 H CA -1.034 54.974 56.048 -0.067 0.000 1.128 373 H CB 0.402 30.107 29.762 -0.096 0.000 1.862 373 H HN -0.292 nan 8.280 nan 0.000 0.536 374 Q N 0.857 120.656 119.800 -0.002 0.000 2.392 374 Q HA 0.275 4.582 4.340 -0.055 0.000 0.262 374 Q C 0.346 176.049 176.000 -0.494 0.000 1.003 374 Q CA 0.781 56.484 55.803 -0.166 0.000 0.888 374 Q CB 1.462 30.163 28.738 -0.063 0.000 1.260 374 Q HN 0.980 nan 8.270 nan 0.000 0.435 375 T N -2.439 111.686 114.554 -0.715 0.000 2.628 375 T HA 0.553 4.869 4.350 -0.055 0.000 0.223 375 T C 0.581 174.611 174.700 -1.115 0.000 0.959 375 T CA -0.250 60.968 62.100 -1.470 0.000 1.113 375 T CB -0.336 68.051 68.868 -0.802 0.000 2.140 375 T HN 0.580 nan 8.240 nan 0.000 0.516 376 G N 3.049 111.473 108.800 -0.627 0.000 2.391 376 G HA2 0.456 4.383 3.960 -0.055 0.000 0.234 376 G HA3 0.456 4.383 3.960 -0.055 0.000 0.234 376 G C -2.265 172.634 174.900 -0.001 0.000 1.284 376 G CA -0.662 44.400 45.100 -0.065 0.000 0.873 376 G HN 0.684 nan 8.290 nan 0.000 0.549 377 P HA 0.351 nan 4.420 nan 0.000 0.278 377 P C -0.184 177.194 177.300 0.130 0.000 1.266 377 P CA -0.744 62.441 63.100 0.141 0.000 0.807 377 P CB 1.334 33.172 31.700 0.230 0.000 1.094 378 I N 0.579 121.230 120.570 0.135 0.000 2.396 378 I HA 0.105 4.242 4.170 -0.055 0.000 0.289 378 I C 0.273 176.550 176.117 0.266 0.000 1.056 378 I CA -0.341 61.044 61.300 0.141 0.000 1.365 378 I CB 0.659 38.707 38.000 0.079 0.000 1.407 378 I HN -0.034 nan 8.210 nan 0.000 0.509 379 V N 7.575 127.627 119.914 0.230 0.000 2.472 379 V HA 0.500 4.587 4.120 -0.055 0.000 0.290 379 V C -0.382 175.885 176.094 0.288 0.000 1.037 379 V CA -0.294 62.153 62.300 0.245 0.000 0.908 379 V CB 1.259 33.175 31.823 0.155 0.000 0.985 379 V HN 0.816 nan 8.190 nan 0.000 0.454 380 W N 2.885 124.176 121.300 -0.015 0.000 3.005 380 W HA 0.839 5.462 4.660 -0.062 0.000 0.343 380 W C -0.338 176.123 176.519 -0.096 0.000 1.243 380 W CA -0.661 56.639 57.345 -0.075 0.000 1.186 380 W CB 1.306 30.687 29.460 -0.132 0.000 1.453 380 W HN 1.032 nan 8.180 nan 0.000 0.575 381 G N 0.834 109.598 108.800 -0.060 0.000 2.350 381 G HA2 0.355 4.282 3.960 -0.055 0.000 0.305 381 G HA3 0.355 4.282 3.960 -0.055 0.000 0.305 381 G C -2.024 172.901 174.900 0.042 0.000 1.479 381 G CA -0.888 44.048 45.100 -0.273 0.000 0.949 381 G HN 0.512 nan 8.290 nan 0.000 0.651 382 E N -0.140 120.181 120.200 0.202 0.000 2.369 382 E HA 0.564 4.881 4.350 -0.055 0.000 0.270 382 E C -2.599 174.117 176.600 0.194 0.000 0.909 382 E CA -1.536 55.026 56.400 0.270 0.000 0.775 382 E CB 2.544 32.498 29.700 0.424 0.000 1.270 382 E HN 0.271 nan 8.360 nan 0.000 0.445 383 P HA 0.089 nan 4.420 nan 0.000 0.267 383 P C -0.030 177.151 177.300 -0.199 0.000 1.200 383 P CA -0.011 63.085 63.100 -0.007 0.000 0.772 383 P CB 0.428 32.136 31.700 0.014 0.000 0.855 384 G N 0.491 108.958 108.800 -0.554 0.000 2.476 384 G HA2 0.343 4.270 3.960 -0.055 0.000 0.269 384 G HA3 0.343 4.270 3.960 -0.055 0.000 0.269 384 G C 0.906 175.357 174.900 -0.748 0.000 1.195 384 G CA -0.316 44.088 45.100 -1.160 0.000 0.843 384 G HN 0.517 nan 8.290 nan 0.000 0.545 385 T N -0.950 113.339 114.554 -0.442 0.000 3.129 385 T HA -0.033 4.284 4.350 -0.055 0.000 0.251 385 T C 1.694 176.224 174.700 -0.282 0.000 1.117 385 T CA 0.396 62.276 62.100 -0.366 0.000 1.034 385 T CB -0.145 68.691 68.868 -0.054 0.000 0.968 385 T HN 0.395 nan 8.240 nan 0.000 0.526 386 N N 2.337 120.890 118.700 -0.245 0.000 2.094 386 N HA -0.035 4.672 4.740 -0.055 0.000 0.191 386 N C 2.154 177.490 175.510 -0.290 0.000 1.023 386 N CA 1.639 54.583 53.050 -0.177 0.000 0.857 386 N CB -0.914 37.494 38.487 -0.131 0.000 1.013 386 N HN 0.569 nan 8.380 nan 0.000 0.426 387 G N 0.536 109.029 108.800 -0.513 0.000 2.475 387 G HA2 -0.308 3.619 3.960 -0.055 0.000 0.220 387 G HA3 -0.308 3.619 3.960 -0.055 0.000 0.220 387 G C 1.304 175.439 174.900 -1.275 0.000 1.125 387 G CA 0.654 45.117 45.100 -1.063 0.000 0.755 387 G HN 0.387 nan 8.290 nan 0.000 0.565 388 Q N -0.534 118.450 119.800 -1.359 0.000 2.234 388 Q HA -0.101 4.206 4.340 -0.055 0.000 0.206 388 Q C 1.706 177.343 176.000 -0.605 0.000 0.980 388 Q CA 1.097 56.246 55.803 -1.089 0.000 0.869 388 Q CB -0.106 28.188 28.738 -0.741 0.000 0.912 388 Q HN 0.665 nan 8.270 nan 0.000 0.436 389 H N -2.322 116.527 119.070 -0.369 0.000 2.586 389 H HA 0.362 4.898 4.556 -0.033 0.000 0.273 389 H C 0.842 176.082 175.328 -0.146 0.000 0.997 389 H CA 0.587 56.518 56.048 -0.195 0.000 1.177 389 H CB 0.895 30.560 29.762 -0.162 0.000 1.471 389 H HN 0.263 nan 8.280 nan 0.000 0.538 390 A N 0.459 123.201 122.820 -0.129 0.000 1.865 390 A HA 0.115 4.402 4.320 -0.055 0.000 0.204 390 A C 1.049 178.687 177.584 0.090 0.000 1.791 390 A CA -0.022 51.988 52.037 -0.044 0.000 1.067 390 A CB -0.207 18.754 19.000 -0.065 0.000 1.069 390 A HN 0.199 nan 8.150 nan 0.000 0.556 391 F N -3.451 116.651 119.950 0.254 0.000 2.784 391 F HA 0.458 4.962 4.527 -0.039 0.000 0.323 391 F C 1.316 177.352 175.800 0.394 0.000 1.085 391 F CA -0.586 57.595 58.000 0.303 0.000 1.196 391 F CB -0.137 39.081 39.000 0.363 0.000 1.053 391 F HN 0.070 nan 8.300 nan 0.000 0.578 392 Y N 1.872 122.168 120.300 -0.006 0.000 2.403 392 Y HA -0.148 4.368 4.550 -0.056 0.000 0.291 392 Y C 2.669 178.721 175.900 0.254 0.000 1.143 392 Y CA 1.223 59.414 58.100 0.151 0.000 1.257 392 Y CB -0.945 37.567 38.460 0.086 0.000 0.984 392 Y HN 0.292 nan 8.280 nan 0.000 0.550 393 Q N 0.735 120.741 119.800 0.343 0.000 2.077 393 Q HA -0.225 4.082 4.340 -0.055 0.000 0.206 393 Q C 2.225 178.405 176.000 0.299 0.000 0.989 393 Q CA 2.053 58.030 55.803 0.290 0.000 0.853 393 Q CB -0.857 28.002 28.738 0.201 0.000 0.907 393 Q HN 0.602 nan 8.270 nan 0.000 0.418 394 L N -0.612 120.777 121.223 0.277 0.000 2.056 394 L HA -0.066 4.241 4.340 -0.055 0.000 0.207 394 L C 2.219 179.215 176.870 0.209 0.000 1.078 394 L CA 1.108 56.082 54.840 0.224 0.000 0.749 394 L CB -0.196 41.981 42.059 0.197 0.000 0.901 394 L HN 0.362 nan 8.230 nan 0.000 0.433 395 I N -1.001 119.701 120.570 0.222 0.000 2.208 395 I HA -0.336 3.801 4.170 -0.055 0.000 0.245 395 I C 2.407 178.532 176.117 0.014 0.000 1.097 395 I CA 1.164 62.510 61.300 0.076 0.000 1.363 395 I CB -0.728 37.238 38.000 -0.057 0.000 1.051 395 I HN 0.369 nan 8.210 nan 0.000 0.413 396 H N -0.057 119.103 119.070 0.149 0.000 2.363 396 H HA -0.029 4.513 4.556 -0.023 0.000 0.301 396 H C 1.513 177.015 175.328 0.291 0.000 1.074 396 H CA 1.262 57.418 56.048 0.179 0.000 1.354 396 H CB 0.261 30.097 29.762 0.124 0.000 1.397 396 H HN 0.412 nan 8.280 nan 0.000 0.516 397 Q N 0.134 120.165 119.800 0.386 0.000 2.086 397 Q HA 0.237 4.544 4.340 -0.055 0.000 0.220 397 Q C 0.417 176.508 176.000 0.152 0.000 0.792 397 Q CA -0.360 55.607 55.803 0.272 0.000 1.062 397 Q CB 1.203 30.114 28.738 0.289 0.000 1.198 397 Q HN 0.286 nan 8.270 nan 0.000 0.466 398 G N -0.778 108.107 108.800 0.141 0.000 2.583 398 G HA2 0.222 4.149 3.960 -0.055 0.000 0.280 398 G HA3 0.222 4.149 3.960 -0.055 0.000 0.280 398 G C 0.510 175.451 174.900 0.069 0.000 1.376 398 G CA 0.180 45.338 45.100 0.096 0.000 1.043 398 G HN 0.221 nan 8.290 nan 0.000 0.538 399 T N -2.576 112.009 114.554 0.052 0.000 3.129 399 T HA 0.389 4.706 4.350 -0.055 0.000 0.267 399 T C 0.326 175.051 174.700 0.042 0.000 1.018 399 T CA -0.177 61.948 62.100 0.042 0.000 0.903 399 T CB 0.137 69.023 68.868 0.030 0.000 1.067 399 T HN 0.177 nan 8.240 nan 0.000 0.549 400 K N 1.425 121.853 120.400 0.046 0.000 2.207 400 K HA 0.595 4.882 4.320 -0.055 0.000 0.255 400 K C -0.738 175.885 176.600 0.037 0.000 0.941 400 K CA -0.650 55.663 56.287 0.043 0.000 0.825 400 K CB 1.989 34.514 32.500 0.042 0.000 1.119 400 K HN 0.208 nan 8.250 nan 0.000 0.430 401 M N 4.509 124.125 119.600 0.027 0.000 2.144 401 M HA 0.401 4.848 4.480 -0.055 0.000 0.356 401 M C -1.245 175.041 176.300 -0.025 0.000 1.217 401 M CA -0.210 55.076 55.300 -0.024 0.000 1.087 401 M CB 0.319 32.888 32.600 -0.052 0.000 1.609 401 M HN 0.552 nan 8.290 nan 0.000 0.467 402 I N 7.778 128.314 120.570 -0.056 0.000 2.521 402 I HA 0.349 4.486 4.170 -0.055 0.000 0.277 402 I C -2.272 173.759 176.117 -0.142 0.000 1.054 402 I CA -1.912 59.379 61.300 -0.016 0.000 1.117 402 I CB 1.416 39.479 38.000 0.105 0.000 1.217 402 I HN 0.475 nan 8.210 nan 0.000 0.469 403 P HA 0.055 nan 4.420 nan 0.000 0.264 403 P C -0.875 176.260 177.300 -0.275 0.000 1.193 403 P CA -0.025 62.912 63.100 -0.271 0.000 0.763 403 P CB 0.382 31.995 31.700 -0.145 0.000 0.810 404 C N 3.172 122.359 119.300 -0.189 0.000 2.408 404 C HA 0.368 4.795 4.460 -0.055 0.000 0.321 404 C C -0.351 174.649 174.990 0.017 0.000 1.245 404 C CA -0.453 58.449 59.018 -0.195 0.000 1.523 404 C CB 1.299 29.023 27.740 -0.027 0.000 2.178 404 C HN 0.499 nan 8.230 nan 0.000 0.488 405 D N 2.009 122.393 120.400 -0.026 0.000 2.329 405 D HA 0.432 5.039 4.640 -0.055 0.000 0.232 405 D C -0.675 175.761 176.300 0.228 0.000 1.088 405 D CA 0.014 54.156 54.000 0.237 0.000 0.835 405 D CB 0.648 41.676 40.800 0.380 0.000 1.078 405 D HN 0.257 nan 8.370 nan 0.000 0.495 406 F N 2.066 122.087 119.950 0.118 0.000 2.410 406 F HA 0.392 4.881 4.527 -0.063 0.000 0.349 406 F C 0.069 176.154 175.800 0.475 0.000 1.117 406 F CA -0.650 57.452 58.000 0.169 0.000 1.104 406 F CB 0.756 39.555 39.000 -0.335 0.000 1.122 406 F HN 0.052 nan 8.300 nan 0.000 0.483 407 L N 5.259 126.889 121.223 0.678 0.000 2.362 407 L HA 0.707 5.014 4.340 -0.055 0.000 0.271 407 L C -0.794 176.241 176.870 0.276 0.000 1.002 407 L CA -0.428 54.736 54.840 0.540 0.000 0.818 407 L CB 2.306 44.632 42.059 0.444 0.000 1.298 407 L HN 0.561 nan 8.230 nan 0.000 0.420 408 I N 3.091 123.471 120.570 -0.316 0.000 2.785 408 I HA 0.446 4.583 4.170 -0.055 0.000 0.293 408 I C -2.742 172.613 176.117 -1.270 0.000 1.446 408 I CA -1.615 59.291 61.300 -0.656 0.000 1.028 408 I CB 3.427 40.811 38.000 -1.028 0.000 1.349 408 I HN 0.389 nan 8.210 nan 0.000 0.438 409 P HA 0.154 nan 4.420 nan 0.000 0.285 409 P C 0.504 177.684 177.300 -0.201 0.000 1.259 409 P CA -0.165 62.605 63.100 -0.551 0.000 0.794 409 P CB 1.962 33.652 31.700 -0.018 0.000 0.940 410 V N 2.667 122.483 119.914 -0.165 0.000 2.343 410 V HA -0.185 3.902 4.120 -0.055 0.000 0.247 410 V C 1.313 177.482 176.094 0.124 0.000 1.051 410 V CA 1.817 64.099 62.300 -0.031 0.000 1.036 410 V CB -0.896 30.897 31.823 -0.051 0.000 0.654 410 V HN 0.595 nan 8.190 nan 0.000 0.451 411 Q N -0.071 119.745 119.800 0.028 0.000 2.257 411 Q HA 0.374 4.681 4.340 -0.055 0.000 0.255 411 Q C -0.052 175.817 176.000 -0.219 0.000 0.920 411 Q CA -0.099 55.670 55.803 -0.057 0.000 0.927 411 Q CB 1.745 30.469 28.738 -0.023 0.000 1.229 411 Q HN 0.357 nan 8.270 nan 0.000 0.433 412 T N 0.987 115.240 114.554 -0.502 0.000 2.913 412 T HA 0.056 4.373 4.350 -0.055 0.000 0.287 412 T C 0.996 175.555 174.700 -0.234 0.000 1.008 412 T CA -0.449 61.348 62.100 -0.504 0.000 1.067 412 T CB 0.876 69.282 68.868 -0.769 0.000 0.996 412 T HN 0.509 nan 8.240 nan 0.000 0.513 413 Q N 1.612 121.314 119.800 -0.163 0.000 2.369 413 Q HA -0.005 4.302 4.340 -0.055 0.000 0.206 413 Q C -0.002 175.653 176.000 -0.575 0.000 0.963 413 Q CA 1.089 56.705 55.803 -0.312 0.000 0.894 413 Q CB 0.080 28.667 28.738 -0.251 0.000 0.965 413 Q HN 0.651 nan 8.270 nan 0.000 0.475 414 H N 0.321 119.351 119.070 -0.068 0.000 2.429 414 H HA 0.190 4.713 4.556 -0.055 0.000 0.231 414 H C -2.086 173.186 175.328 -0.094 0.000 1.416 414 H CA -1.679 54.323 56.048 -0.076 0.000 1.443 414 H CB 1.004 30.718 29.762 -0.079 0.000 1.591 414 H HN 0.032 nan 8.280 nan 0.000 0.507 415 P HA 0.037 nan 4.420 nan 0.000 0.238 415 P C 0.826 178.132 177.300 0.008 0.000 1.714 415 P CA -0.112 62.981 63.100 -0.011 0.000 0.908 415 P CB -0.912 30.772 31.700 -0.028 0.000 1.893 416 I N -3.146 117.419 120.570 -0.009 0.000 2.993 416 I HA 0.150 4.287 4.170 -0.055 0.000 0.286 416 I C 0.771 176.899 176.117 0.019 0.000 1.215 416 I CA -0.617 60.661 61.300 -0.036 0.000 1.393 416 I CB -0.052 37.858 38.000 -0.150 0.000 1.371 416 I HN -0.022 nan 8.210 nan 0.000 0.602 417 R N 2.191 122.707 120.500 0.027 0.000 3.322 417 R HA -0.219 4.088 4.340 -0.055 0.000 0.253 417 R C 0.042 176.380 176.300 0.063 0.000 0.987 417 R CA 1.022 57.161 56.100 0.065 0.000 0.666 417 R CB -2.037 28.346 30.300 0.137 0.000 1.072 417 R HN 0.903 nan 8.270 nan 0.000 0.447 418 K N -1.527 118.897 120.400 0.040 0.000 3.016 418 K HA -0.278 4.009 4.320 -0.055 0.000 0.262 418 K C 0.851 177.480 176.600 0.049 0.000 1.043 418 K CA 1.074 57.382 56.287 0.035 0.000 0.761 418 K CB -1.621 30.895 32.500 0.027 0.000 1.230 418 K HN 0.913 nan 8.250 nan 0.000 0.485 419 G N -0.435 108.406 108.800 0.068 0.000 2.157 419 G HA2 -0.339 3.588 3.960 -0.055 0.000 0.248 419 G HA3 -0.339 3.588 3.960 -0.055 0.000 0.248 419 G C 0.629 175.605 174.900 0.127 0.000 0.979 419 G CA 0.288 45.447 45.100 0.097 0.000 0.650 419 G HN 0.263 nan 8.290 nan 0.000 0.529 420 L N 0.464 121.764 121.223 0.129 0.000 2.012 420 L HA 0.025 4.332 4.340 -0.055 0.000 0.210 420 L C 2.513 179.453 176.870 0.116 0.000 1.073 420 L CA 2.988 57.892 54.840 0.106 0.000 0.748 420 L CB -0.646 41.468 42.059 0.093 0.000 0.891 420 L HN 0.495 nan 8.230 nan 0.000 0.431 421 H N -2.107 116.994 119.070 0.051 0.000 2.353 421 H HA -0.202 4.324 4.556 -0.051 0.000 0.300 421 H C 2.104 177.491 175.328 0.098 0.000 1.090 421 H CA 1.835 57.919 56.048 0.059 0.000 1.327 421 H CB -0.007 29.786 29.762 0.052 0.000 1.383 421 H HN 0.510 nan 8.280 nan 0.000 0.508 422 H N 1.090 120.242 119.070 0.135 0.000 2.428 422 H HA -0.032 4.492 4.556 -0.053 0.000 0.296 422 H C 2.389 177.741 175.328 0.040 0.000 1.062 422 H CA 1.260 57.351 56.048 0.073 0.000 1.350 422 H CB 0.160 29.949 29.762 0.046 0.000 1.403 422 H HN 0.139 nan 8.280 nan 0.000 0.533 423 K N 0.273 120.697 120.400 0.040 0.000 2.032 423 K HA -0.140 4.147 4.320 -0.055 0.000 0.209 423 K C 2.030 178.602 176.600 -0.046 0.000 1.048 423 K CA 1.915 58.186 56.287 -0.026 0.000 0.927 423 K CB -0.214 32.290 32.500 0.007 0.000 0.712 423 K HN 0.315 nan 8.250 nan 0.000 0.441 424 I N 1.067 121.625 120.570 -0.021 0.000 2.226 424 I HA -0.283 3.854 4.170 -0.055 0.000 0.245 424 I C 2.403 178.524 176.117 0.007 0.000 1.100 424 I CA 0.587 61.876 61.300 -0.019 0.000 1.374 424 I CB -0.224 37.750 38.000 -0.043 0.000 1.057 424 I HN 0.208 nan 8.210 nan 0.000 0.413 425 L N 0.636 121.864 121.223 0.009 0.000 2.012 425 L HA -0.203 4.104 4.340 -0.055 0.000 0.210 425 L C 2.326 179.217 176.870 0.034 0.000 1.073 425 L CA 1.874 56.755 54.840 0.069 0.000 0.748 425 L CB -0.453 41.646 42.059 0.068 0.000 0.891 425 L HN 0.123 nan 8.230 nan 0.000 0.431 426 L N -0.797 120.322 121.223 -0.173 0.000 2.046 426 L HA -0.207 4.100 4.340 -0.055 0.000 0.208 426 L C 2.662 179.520 176.870 -0.020 0.000 1.077 426 L CA 1.258 55.992 54.840 -0.176 0.000 0.747 426 L CB -0.850 41.043 42.059 -0.277 0.000 0.896 426 L HN 0.396 nan 8.230 nan 0.000 0.432 427 A N -0.072 122.734 122.820 -0.023 0.000 1.902 427 A HA -0.223 4.064 4.320 -0.055 0.000 0.217 427 A C 2.106 179.701 177.584 0.019 0.000 1.181 427 A CA 1.893 53.925 52.037 -0.009 0.000 0.623 427 A CB -0.628 18.360 19.000 -0.020 0.000 0.818 427 A HN 0.471 nan 8.150 nan 0.000 0.443 428 N N -1.196 117.548 118.700 0.073 0.000 2.120 428 N HA -0.156 4.551 4.740 -0.055 0.000 0.188 428 N C 1.629 177.201 175.510 0.103 0.000 1.024 428 N CA 1.633 54.761 53.050 0.131 0.000 0.852 428 N CB -0.421 38.213 38.487 0.246 0.000 1.003 428 N HN 0.549 nan 8.380 nan 0.000 0.424 429 F N 2.234 122.078 119.950 -0.177 0.000 2.065 429 F HA -0.191 4.303 4.527 -0.055 0.000 0.298 429 F C 2.179 177.779 175.800 -0.333 0.000 1.112 429 F CA 1.375 59.053 58.000 -0.537 0.000 1.212 429 F CB -0.361 38.317 39.000 -0.536 0.000 0.975 429 F HN -0.070 nan 8.300 nan 0.000 0.476 430 L N -0.117 121.077 121.223 -0.048 0.000 2.027 430 L HA -0.139 4.168 4.340 -0.055 0.000 0.206 430 L C 2.822 179.554 176.870 -0.230 0.000 1.074 430 L CA 1.167 55.916 54.840 -0.151 0.000 0.745 430 L CB -1.220 40.819 42.059 -0.033 0.000 0.898 430 L HN 0.237 nan 8.230 nan 0.000 0.433 431 A N -0.934 121.798 122.820 -0.146 0.000 1.969 431 A HA -0.185 4.102 4.320 -0.055 0.000 0.218 431 A C 2.289 179.784 177.584 -0.148 0.000 1.169 431 A CA 1.161 53.120 52.037 -0.130 0.000 0.635 431 A CB -0.316 18.639 19.000 -0.076 0.000 0.810 431 A HN 0.383 nan 8.150 nan 0.000 0.445 432 Q N -0.335 119.377 119.800 -0.147 0.000 2.046 432 Q HA -0.140 4.167 4.340 -0.055 0.000 0.200 432 Q C 2.448 178.251 176.000 -0.329 0.000 0.975 432 Q CA 2.252 58.007 55.803 -0.081 0.000 0.836 432 Q CB -0.919 27.945 28.738 0.211 0.000 0.896 432 Q HN 0.873 nan 8.270 nan 0.000 0.428 433 T N -1.594 112.554 114.554 -0.676 0.000 2.867 433 T HA -0.133 4.184 4.350 -0.055 0.000 0.268 433 T C 1.707 176.168 174.700 -0.397 0.000 1.057 433 T CA 1.339 63.012 62.100 -0.711 0.000 1.136 433 T CB -0.084 68.256 68.868 -0.880 0.000 0.874 433 T HN 0.329 nan 8.240 nan 0.000 0.466 434 E N 1.499 121.503 120.200 -0.327 0.000 2.051 434 E HA -0.101 4.216 4.350 -0.055 0.000 0.192 434 E C 2.459 178.952 176.600 -0.177 0.000 0.991 434 E CA 1.097 57.346 56.400 -0.250 0.000 0.799 434 E CB -0.451 29.117 29.700 -0.219 0.000 0.748 434 E HN 0.649 nan 8.360 nan 0.000 0.449 435 A N 0.926 123.667 122.820 -0.131 0.000 1.930 435 A HA -0.111 4.176 4.320 -0.055 0.000 0.217 435 A C 2.202 179.791 177.584 0.008 0.000 1.175 435 A CA 0.895 52.896 52.037 -0.060 0.000 0.627 435 A CB -0.588 18.381 19.000 -0.051 0.000 0.815 435 A HN 0.303 nan 8.150 nan 0.000 0.443 436 L N -1.197 120.008 121.223 -0.030 0.000 2.083 436 L HA -0.216 4.091 4.340 -0.055 0.000 0.209 436 L C 2.810 179.639 176.870 -0.069 0.000 1.083 436 L CA 1.910 56.694 54.840 -0.093 0.000 0.752 436 L CB -0.374 41.539 42.059 -0.243 0.000 0.899 436 L HN 0.662 nan 8.230 nan 0.000 0.433 437 M N -0.357 119.181 119.600 -0.102 0.000 2.098 437 M HA -0.195 4.252 4.480 -0.055 0.000 0.262 437 M C 2.203 178.482 176.300 -0.036 0.000 1.072 437 M CA 1.840 57.096 55.300 -0.073 0.000 1.133 437 M CB -0.003 32.513 32.600 -0.141 0.000 1.344 437 M HN -0.059 nan 8.290 nan 0.000 0.414 438 K N 0.380 120.746 120.400 -0.056 0.000 2.116 438 K HA 0.169 4.456 4.320 -0.055 0.000 0.203 438 K C 1.156 177.769 176.600 0.021 0.000 1.052 438 K CA 0.610 56.879 56.287 -0.030 0.000 0.952 438 K CB -0.259 32.205 32.500 -0.061 0.000 0.729 438 K HN 0.672 nan 8.250 nan 0.000 0.446 439 G N 1.950 110.776 108.800 0.044 0.000 2.601 439 G HA2 -0.329 3.598 3.960 -0.055 0.000 0.252 439 G HA3 -0.329 3.598 3.960 -0.055 0.000 0.252 439 G C -0.628 174.332 174.900 0.100 0.000 1.294 439 G CA -0.000 45.171 45.100 0.119 0.000 0.912 439 G HN 0.265 nan 8.290 nan 0.000 0.574 440 K N -0.432 120.079 120.400 0.184 0.000 2.565 440 K HA 0.562 4.849 4.320 -0.055 0.000 0.249 440 K C 0.071 176.740 176.600 0.115 0.000 0.958 440 K CA -0.826 55.548 56.287 0.146 0.000 0.806 440 K CB 0.872 33.502 32.500 0.218 0.000 1.194 440 K HN 0.556 nan 8.250 nan 0.000 0.434 441 L N 5.479 126.741 121.223 0.066 0.000 2.452 441 L HA 0.209 4.516 4.340 -0.055 0.000 0.267 441 L C -1.543 175.347 176.870 0.033 0.000 1.188 441 L CA -1.798 53.068 54.840 0.043 0.000 0.821 441 L CB 0.459 42.536 42.059 0.030 0.000 1.102 441 L HN 0.549 nan 8.230 nan 0.000 0.470 442 P HA -0.223 nan 4.420 nan 0.000 0.216 442 P C 1.182 178.489 177.300 0.012 0.000 1.153 442 P CA 1.252 64.357 63.100 0.008 0.000 0.858 442 P CB 0.016 31.716 31.700 -0.000 0.000 0.789 443 E N 0.516 120.723 120.200 0.012 0.000 2.153 443 E HA -0.223 4.094 4.350 -0.055 0.000 0.194 443 E C 1.629 178.237 176.600 0.013 0.000 0.988 443 E CA 1.387 57.794 56.400 0.011 0.000 0.811 443 E CB -0.961 28.744 29.700 0.009 0.000 0.746 443 E HN 0.394 nan 8.360 nan 0.000 0.466 444 E N 1.197 121.409 120.200 0.019 0.000 2.046 444 E HA -0.029 4.288 4.350 -0.055 0.000 0.190 444 E C 2.189 178.805 176.600 0.026 0.000 0.982 444 E CA 1.067 57.479 56.400 0.021 0.000 0.800 444 E CB -0.140 29.575 29.700 0.025 0.000 0.756 444 E HN 0.385 nan 8.360 nan 0.000 0.449 445 A N 1.626 124.467 122.820 0.035 0.000 1.930 445 A HA -0.182 4.105 4.320 -0.055 0.000 0.217 445 A C 2.102 179.700 177.584 0.024 0.000 1.175 445 A CA 1.403 53.463 52.037 0.039 0.000 0.627 445 A CB -0.442 18.584 19.000 0.044 0.000 0.815 445 A HN 0.086 nan 8.150 nan 0.000 0.443 446 R N 0.142 120.652 120.500 0.017 0.000 2.083 446 R HA -0.171 4.136 4.340 -0.055 0.000 0.237 446 R C 2.003 178.310 176.300 0.011 0.000 1.137 446 R CA 1.984 58.091 56.100 0.012 0.000 0.951 446 R CB -0.275 30.030 30.300 0.008 0.000 0.851 446 R HN 0.487 nan 8.270 nan 0.000 0.434 447 K N 0.177 120.584 120.400 0.010 0.000 2.097 447 K HA -0.152 4.135 4.320 -0.055 0.000 0.206 447 K C 2.052 178.656 176.600 0.008 0.000 1.049 447 K CA 1.806 58.098 56.287 0.007 0.000 0.933 447 K CB -0.041 32.463 32.500 0.006 0.000 0.717 447 K HN 0.410 nan 8.250 nan 0.000 0.442 448 E N 0.576 120.783 120.200 0.012 0.000 2.072 448 E HA -0.168 4.149 4.350 -0.055 0.000 0.191 448 E C 1.877 178.483 176.600 0.011 0.000 0.985 448 E CA 0.771 57.178 56.400 0.012 0.000 0.801 448 E CB 0.017 29.728 29.700 0.018 0.000 0.750 448 E HN 0.049 nan 8.360 nan 0.000 0.452 449 L N 1.160 122.391 121.223 0.013 0.000 2.083 449 L HA -0.174 4.133 4.340 -0.055 0.000 0.209 449 L C 2.318 179.192 176.870 0.007 0.000 1.083 449 L CA 1.568 56.414 54.840 0.011 0.000 0.752 449 L CB -0.764 41.303 42.059 0.014 0.000 0.899 449 L HN 0.115 nan 8.230 nan 0.000 0.433 450 Q N -0.777 119.026 119.800 0.006 0.000 2.046 450 Q HA -0.054 4.253 4.340 -0.055 0.000 0.200 450 Q C 2.268 178.270 176.000 0.003 0.000 0.975 450 Q CA 1.700 57.505 55.803 0.004 0.000 0.836 450 Q CB -0.254 28.486 28.738 0.004 0.000 0.896 450 Q HN 0.500 nan 8.270 nan 0.000 0.428 451 A N 0.294 123.116 122.820 0.003 0.000 2.067 451 A HA 0.026 4.313 4.320 -0.055 0.000 0.219 451 A C 2.016 179.600 177.584 0.000 0.000 1.158 451 A CA 1.409 53.446 52.037 0.001 0.000 0.661 451 A CB -0.295 18.706 19.000 0.000 0.000 0.801 451 A HN 0.319 nan 8.150 nan 0.000 0.452 452 A N -1.717 121.104 122.820 0.002 0.000 2.208 452 A HA 0.417 4.704 4.320 -0.055 0.000 0.209 452 A C 1.696 179.280 177.584 -0.000 0.000 1.161 452 A CA 1.128 53.165 52.037 0.001 0.000 0.782 452 A CB -0.751 18.250 19.000 0.002 0.000 0.816 452 A HN 1.814 nan 8.150 nan 0.000 0.477 453 G N -0.410 108.390 108.800 0.000 0.000 2.132 453 G HA2 -0.201 3.726 3.960 -0.055 0.000 0.228 453 G HA3 -0.201 3.726 3.960 -0.055 0.000 0.228 453 G C -0.068 174.831 174.900 -0.000 0.000 1.000 453 G CA 0.100 45.199 45.100 -0.001 0.000 0.693 453 G HN 0.355 nan 8.290 nan 0.000 0.515 454 K N 1.471 121.872 120.400 0.001 0.000 2.368 454 K HA 0.399 4.686 4.320 -0.055 0.000 0.282 454 K C 1.269 177.869 176.600 0.001 0.000 1.035 454 K CA 0.428 56.715 56.287 0.001 0.000 0.973 454 K CB 1.243 33.744 32.500 0.002 0.000 0.957 454 K HN 0.728 nan 8.250 nan 0.000 0.474 455 S N 2.583 118.283 115.700 0.000 0.000 2.576 455 S HA 0.065 4.502 4.470 -0.055 0.000 0.272 455 S C -1.641 172.960 174.600 0.002 0.000 1.352 455 S CA -0.899 57.301 58.200 0.000 0.000 1.021 455 S CB 0.571 63.771 63.200 -0.000 0.000 0.887 455 S HN 0.296 nan 8.310 nan 0.000 0.542 456 P HA -0.155 nan 4.420 nan 0.000 0.216 456 P C 1.448 178.751 177.300 0.004 0.000 1.150 456 P CA 1.663 64.765 63.100 0.003 0.000 0.843 456 P CB 0.031 31.732 31.700 0.002 0.000 0.787 457 E N -0.478 119.724 120.200 0.003 0.000 2.047 457 E HA -0.193 4.123 4.350 -0.055 0.000 0.191 457 E C 1.462 178.066 176.600 0.006 0.000 0.987 457 E CA 1.270 57.673 56.400 0.004 0.000 0.799 457 E CB -0.454 29.248 29.700 0.003 0.000 0.752 457 E HN 0.074 nan 8.360 nan 0.000 0.449 458 D N 0.705 121.107 120.400 0.003 0.000 2.144 458 D HA -0.154 4.453 4.640 -0.055 0.000 0.200 458 D C 2.072 178.377 176.300 0.008 0.000 0.978 458 D CA 0.682 54.683 54.000 0.003 0.000 0.833 458 D CB -0.249 40.550 40.800 -0.002 0.000 0.961 458 D HN 0.239 nan 8.370 nan 0.000 0.470 459 L N 0.903 122.131 121.223 0.008 0.000 1.994 459 L HA -0.178 4.128 4.340 -0.055 0.000 0.208 459 L C 2.237 179.117 176.870 0.016 0.000 1.071 459 L CA 1.612 56.459 54.840 0.011 0.000 0.745 459 L CB -0.113 41.951 42.059 0.008 0.000 0.892 459 L HN -0.044 nan 8.230 nan 0.000 0.431 460 E N -0.264 119.945 120.200 0.014 0.000 2.070 460 E HA -0.292 4.025 4.350 -0.055 0.000 0.197 460 E C 2.189 178.804 176.600 0.026 0.000 1.004 460 E CA 1.733 58.142 56.400 0.014 0.000 0.805 460 E CB 0.031 29.737 29.700 0.010 0.000 0.744 460 E HN 0.509 nan 8.360 nan 0.000 0.451 461 K N -0.062 120.358 120.400 0.034 0.000 2.062 461 K HA -0.110 4.176 4.320 -0.055 0.000 0.205 461 K C 2.083 178.752 176.600 0.116 0.000 1.051 461 K CA 0.491 56.814 56.287 0.059 0.000 0.941 461 K CB -0.023 32.500 32.500 0.038 0.000 0.719 461 K HN 0.056 nan 8.250 nan 0.000 0.440 462 L N 1.128 122.398 121.223 0.077 0.000 2.156 462 L HA -0.085 4.222 4.340 -0.055 0.000 0.208 462 L C 2.072 179.012 176.870 0.118 0.000 1.095 462 L CA 1.025 55.922 54.840 0.095 0.000 0.770 462 L CB -0.759 41.317 42.059 0.029 0.000 0.914 462 L HN 0.103 nan 8.230 nan 0.000 0.439 463 L N 1.325 122.584 121.223 0.060 0.000 1.978 463 L HA -0.180 4.127 4.340 -0.055 0.000 0.218 463 L C -0.491 176.369 176.870 -0.016 0.000 1.075 463 L CA 2.455 57.308 54.840 0.020 0.000 0.767 463 L CB -1.839 40.223 42.059 0.006 0.000 0.890 463 L HN 0.207 nan 8.230 nan 0.000 0.434 464 P HA -0.171 nan 4.420 nan 0.000 0.220 464 P C 1.057 178.214 177.300 -0.238 0.000 1.148 464 P CA 1.747 64.754 63.100 -0.155 0.000 0.803 464 P CB -0.332 31.252 31.700 -0.194 0.000 0.782 465 H N -0.209 118.790 119.070 -0.118 0.000 2.491 465 H HA 0.034 4.554 4.556 -0.059 0.000 0.290 465 H C 1.689 176.877 175.328 -0.232 0.000 1.050 465 H CA 1.062 57.022 56.048 -0.148 0.000 1.309 465 H CB 0.004 29.719 29.762 -0.078 0.000 1.392 465 H HN 0.037 nan 8.280 nan 0.000 0.554 466 K N 0.414 120.767 120.400 -0.079 0.000 2.374 466 K HA 0.168 4.455 4.320 -0.055 0.000 0.196 466 K C -0.092 176.398 176.600 -0.183 0.000 1.023 466 K CA 0.099 56.340 56.287 -0.076 0.000 1.103 466 K CB 0.965 33.489 32.500 0.040 0.000 0.848 466 K HN 0.042 nan 8.250 nan 0.000 0.528 467 V N 1.998 121.731 119.914 -0.302 0.000 2.567 467 V HA 0.279 4.366 4.120 -0.055 0.000 0.289 467 V C -0.391 175.403 176.094 -0.499 0.000 1.049 467 V CA -0.427 61.742 62.300 -0.218 0.000 0.969 467 V CB 0.593 32.343 31.823 -0.121 0.000 0.995 467 V HN -0.038 nan 8.190 nan 0.000 0.471 468 F N 2.618 122.576 119.950 0.014 0.000 2.477 468 F HA 0.338 4.828 4.527 -0.061 0.000 0.335 468 F C 1.295 177.115 175.800 0.033 0.000 1.130 468 F CA -0.724 57.295 58.000 0.033 0.000 0.948 468 F CB 1.685 40.709 39.000 0.040 0.000 1.154 468 F HN 0.702 nan 8.300 nan 0.000 0.439 469 E N 2.068 122.364 120.200 0.160 0.000 2.204 469 E HA 0.195 4.512 4.350 -0.055 0.000 0.194 469 E C 1.385 178.055 176.600 0.116 0.000 0.989 469 E CA 0.669 57.132 56.400 0.104 0.000 0.824 469 E CB 0.016 29.756 29.700 0.067 0.000 0.756 469 E HN 0.808 nan 8.360 nan 0.000 0.477 470 G N 2.218 111.112 108.800 0.157 0.000 2.547 470 G HA2 -0.461 3.466 3.960 -0.055 0.000 0.271 470 G HA3 -0.461 3.466 3.960 -0.055 0.000 0.271 470 G C 0.276 175.216 174.900 0.067 0.000 1.209 470 G CA 0.155 45.320 45.100 0.107 0.000 0.959 470 G HN 0.429 nan 8.290 nan 0.000 0.563 471 N N -1.102 117.627 118.700 0.049 0.000 2.714 471 N HA -0.179 4.528 4.740 -0.055 0.000 0.250 471 N C 0.210 175.731 175.510 0.019 0.000 1.117 471 N CA 1.837 54.918 53.050 0.051 0.000 0.719 471 N CB -0.582 37.947 38.487 0.069 0.000 1.081 471 N HN 0.830 nan 8.380 nan 0.000 0.557 472 R N 0.691 121.182 120.500 -0.014 0.000 2.215 472 R HA 0.379 4.686 4.340 -0.055 0.000 0.336 472 R C -2.172 174.079 176.300 -0.081 0.000 0.996 472 R CA -1.459 54.600 56.100 -0.067 0.000 0.847 472 R CB 1.105 31.348 30.300 -0.095 0.000 1.127 472 R HN 0.149 nan 8.270 nan 0.000 0.465 473 P HA 0.124 nan 4.420 nan 0.000 0.279 473 P C -0.828 176.443 177.300 -0.050 0.000 1.239 473 P CA -0.330 62.753 63.100 -0.028 0.000 0.789 473 P CB 1.632 33.337 31.700 0.008 0.000 0.933 474 T N -0.813 113.753 114.554 0.019 0.000 2.896 474 T HA 0.482 4.799 4.350 -0.055 0.000 0.297 474 T C -0.533 174.254 174.700 0.146 0.000 1.108 474 T CA -0.973 61.154 62.100 0.044 0.000 1.004 474 T CB 1.015 69.811 68.868 -0.121 0.000 1.159 474 T HN 0.274 nan 8.240 nan 0.000 0.499 475 N N 0.135 118.964 118.700 0.216 0.000 2.443 475 N HA 0.603 5.310 4.740 -0.055 0.000 0.295 475 N C -1.019 174.637 175.510 0.243 0.000 1.076 475 N CA -0.804 52.407 53.050 0.269 0.000 0.919 475 N CB 1.590 40.276 38.487 0.332 0.000 1.176 475 N HN 0.518 nan 8.380 nan 0.000 0.487 476 S N 1.585 117.428 115.700 0.238 0.000 2.498 476 S HA 0.471 4.908 4.470 -0.055 0.000 0.317 476 S C -0.559 174.275 174.600 0.390 0.000 1.090 476 S CA -0.518 57.856 58.200 0.290 0.000 1.089 476 S CB 0.305 63.608 63.200 0.172 0.000 0.997 476 S HN 0.354 nan 8.310 nan 0.000 0.470 477 I N 3.895 124.748 120.570 0.472 0.000 2.390 477 I HA 0.409 4.546 4.170 -0.055 0.000 0.283 477 I C -0.879 175.469 176.117 0.385 0.000 1.016 477 I CA -0.559 60.999 61.300 0.430 0.000 1.151 477 I CB 1.380 39.647 38.000 0.446 0.000 1.293 477 I HN 0.243 nan 8.210 nan 0.000 0.458 478 V N 7.084 127.150 119.914 0.253 0.000 2.540 478 V HA 0.575 4.662 4.120 -0.055 0.000 0.302 478 V C -0.516 175.613 176.094 0.060 0.000 1.035 478 V CA -0.695 61.557 62.300 -0.079 0.000 0.873 478 V CB 1.519 33.304 31.823 -0.063 0.000 0.992 478 V HN 0.513 nan 8.190 nan 0.000 0.428 479 F N 0.052 120.026 119.950 0.040 0.000 2.599 479 F HA 0.611 5.105 4.527 -0.054 0.000 0.311 479 F C 1.199 177.028 175.800 0.047 0.000 1.076 479 F CA -0.864 57.171 58.000 0.057 0.000 0.937 479 F CB 1.133 40.168 39.000 0.058 0.000 1.282 479 F HN 0.298 nan 8.300 nan 0.000 0.460 480 T N -0.604 114.086 114.554 0.227 0.000 2.665 480 T HA -0.148 4.169 4.350 -0.055 0.000 0.268 480 T C 0.289 175.062 174.700 0.121 0.000 1.035 480 T CA 1.797 63.973 62.100 0.126 0.000 1.151 480 T CB -0.193 68.751 68.868 0.127 0.000 0.862 480 T HN 0.613 nan 8.240 nan 0.000 0.438 481 K N -0.407 120.128 120.400 0.224 0.000 2.578 481 K HA 0.391 4.678 4.320 -0.055 0.000 0.269 481 K C -2.115 174.678 176.600 0.321 0.000 0.941 481 K CA -0.769 55.644 56.287 0.210 0.000 0.847 481 K CB 1.407 33.986 32.500 0.132 0.000 1.397 481 K HN -0.074 nan 8.250 nan 0.000 0.422 482 L N 3.965 125.376 121.223 0.312 0.000 2.387 482 L HA 0.240 4.547 4.340 -0.055 0.000 0.267 482 L C -0.309 176.665 176.870 0.172 0.000 1.197 482 L CA 0.320 55.316 54.840 0.260 0.000 1.070 482 L CB -0.157 42.082 42.059 0.301 0.000 1.349 482 L HN 0.675 nan 8.230 nan 0.000 0.422 483 T N 0.757 115.369 114.554 0.096 0.000 2.881 483 T HA 0.449 4.766 4.350 -0.055 0.000 0.278 483 T C -1.727 172.860 174.700 -0.189 0.000 0.982 483 T CA -1.775 60.281 62.100 -0.073 0.000 0.989 483 T CB 1.026 69.886 68.868 -0.013 0.000 1.058 483 T HN 0.183 nan 8.240 nan 0.000 0.529 484 P HA -0.089 nan 4.420 nan 0.000 0.216 484 P C 1.205 178.455 177.300 -0.084 0.000 1.154 484 P CA 0.943 63.883 63.100 -0.266 0.000 0.865 484 P CB -0.129 31.377 31.700 -0.323 0.000 0.789 485 F N -0.125 119.723 119.950 -0.171 0.000 2.075 485 F HA -0.184 4.309 4.527 -0.056 0.000 0.297 485 F C 2.016 177.764 175.800 -0.086 0.000 1.113 485 F CA 1.414 59.340 58.000 -0.122 0.000 1.218 485 F CB -0.480 38.422 39.000 -0.164 0.000 0.984 485 F HN -0.254 nan 8.300 nan 0.000 0.472 486 I N 0.237 120.924 120.570 0.194 0.000 2.286 486 I HA -0.235 3.902 4.170 -0.055 0.000 0.248 486 I C 2.415 178.463 176.117 -0.115 0.000 1.115 486 I CA 1.089 62.419 61.300 0.051 0.000 1.392 486 I CB -1.422 36.623 38.000 0.075 0.000 1.065 486 I HN 0.299 nan 8.210 nan 0.000 0.418 487 L N 1.519 122.684 121.223 -0.097 0.000 2.046 487 L HA -0.077 4.230 4.340 -0.055 0.000 0.208 487 L C 2.394 179.274 176.870 0.016 0.000 1.077 487 L CA 2.201 56.994 54.840 -0.078 0.000 0.747 487 L CB -1.189 40.832 42.059 -0.063 0.000 0.896 487 L HN 0.194 nan 8.230 nan 0.000 0.432 488 G N -1.048 107.751 108.800 -0.002 0.000 2.421 488 G HA2 -0.266 3.660 3.960 -0.055 0.000 0.216 488 G HA3 -0.266 3.660 3.960 -0.055 0.000 0.216 488 G C 1.612 176.566 174.900 0.089 0.000 1.171 488 G CA 0.846 46.032 45.100 0.144 0.000 0.775 488 G HN 0.645 nan 8.290 nan 0.000 0.543 489 A N 0.509 123.267 122.820 -0.104 0.000 1.902 489 A HA 0.076 4.363 4.320 -0.055 0.000 0.217 489 A C 2.452 180.077 177.584 0.069 0.000 1.181 489 A CA 1.361 53.373 52.037 -0.043 0.000 0.623 489 A CB -0.405 18.528 19.000 -0.113 0.000 0.818 489 A HN 0.362 nan 8.150 nan 0.000 0.443 490 L N -0.690 120.569 121.223 0.060 0.000 2.056 490 L HA -0.153 4.154 4.340 -0.055 0.000 0.207 490 L C 2.456 179.582 176.870 0.426 0.000 1.078 490 L CA 1.147 56.083 54.840 0.160 0.000 0.749 490 L CB -0.486 41.584 42.059 0.019 0.000 0.901 490 L HN 0.379 nan 8.230 nan 0.000 0.433 491 I N -0.119 120.740 120.570 0.480 0.000 2.179 491 I HA -0.268 3.869 4.170 -0.055 0.000 0.242 491 I C 2.822 179.283 176.117 0.573 0.000 1.088 491 I CA 1.194 62.901 61.300 0.678 0.000 1.357 491 I CB -0.553 37.764 38.000 0.529 0.000 1.051 491 I HN 0.176 nan 8.210 nan 0.000 0.409 492 A N 0.515 123.536 122.820 0.335 0.000 1.940 492 A HA -0.276 4.011 4.320 -0.055 0.000 0.219 492 A C 2.426 179.987 177.584 -0.037 0.000 1.176 492 A CA 1.938 53.998 52.037 0.037 0.000 0.631 492 A CB -0.702 18.244 19.000 -0.091 0.000 0.814 492 A HN 0.467 nan 8.150 nan 0.000 0.446 493 M N -1.918 117.729 119.600 0.078 0.000 2.080 493 M HA -0.200 4.247 4.480 -0.055 0.000 0.260 493 M C 2.020 178.255 176.300 -0.108 0.000 1.068 493 M CA 1.947 57.241 55.300 -0.009 0.000 1.109 493 M CB -0.252 32.316 32.600 -0.054 0.000 1.342 493 M HN 0.536 nan 8.290 nan 0.000 0.405 494 Y N 0.494 120.770 120.300 -0.040 0.000 2.263 494 Y HA -0.176 4.341 4.550 -0.056 0.000 0.292 494 Y C 2.258 178.129 175.900 -0.047 0.000 1.130 494 Y CA 1.549 59.505 58.100 -0.239 0.000 1.179 494 Y CB -0.216 37.669 38.460 -0.959 0.000 0.998 494 Y HN 0.344 nan 8.280 nan 0.000 0.532 495 E N -0.644 119.727 120.200 0.284 0.000 2.070 495 E HA -0.256 4.061 4.350 -0.055 0.000 0.197 495 E C 1.798 178.519 176.600 0.202 0.000 1.004 495 E CA 1.568 58.164 56.400 0.328 0.000 0.805 495 E CB -0.209 29.638 29.700 0.246 0.000 0.744 495 E HN 0.588 nan 8.360 nan 0.000 0.451 496 H N 0.341 119.452 119.070 0.069 0.000 2.436 496 H HA -0.002 4.521 4.556 -0.055 0.000 0.294 496 H C 1.995 177.222 175.328 -0.169 0.000 1.048 496 H CA 0.931 56.844 56.048 -0.226 0.000 1.353 496 H CB -0.110 29.106 29.762 -0.911 0.000 1.414 496 H HN 0.111 nan 8.280 nan 0.000 0.536 497 K N 1.170 121.555 120.400 -0.025 0.000 2.020 497 K HA -0.149 4.138 4.320 -0.055 0.000 0.212 497 K C 2.095 178.720 176.600 0.042 0.000 1.050 497 K CA 1.552 57.821 56.287 -0.031 0.000 0.929 497 K CB -0.230 32.225 32.500 -0.075 0.000 0.714 497 K HN 0.131 nan 8.250 nan 0.000 0.443 498 I N 0.613 121.258 120.570 0.126 0.000 2.286 498 I HA -0.260 3.876 4.170 -0.055 0.000 0.248 498 I C 2.291 178.504 176.117 0.161 0.000 1.115 498 I CA 1.124 62.514 61.300 0.151 0.000 1.392 498 I CB -0.292 37.848 38.000 0.232 0.000 1.065 498 I HN 0.214 nan 8.210 nan 0.000 0.418 499 F N 1.136 121.173 119.950 0.146 0.000 2.075 499 F HA -0.225 4.269 4.527 -0.056 0.000 0.297 499 F C 2.348 178.227 175.800 0.132 0.000 1.113 499 F CA 1.782 59.912 58.000 0.217 0.000 1.218 499 F CB -0.480 38.772 39.000 0.421 0.000 0.984 499 F HN -0.218 nan 8.300 nan 0.000 0.472 500 V N 0.727 120.696 119.914 0.092 0.000 2.343 500 V HA -0.337 3.750 4.120 -0.055 0.000 0.247 500 V C 2.365 178.291 176.094 -0.281 0.000 1.051 500 V CA 2.324 64.582 62.300 -0.070 0.000 1.036 500 V CB -0.968 30.895 31.823 0.066 0.000 0.654 500 V HN 0.433 nan 8.190 nan 0.000 0.451 501 Q N 0.054 119.658 119.800 -0.327 0.000 2.084 501 Q HA -0.155 4.152 4.340 -0.055 0.000 0.202 501 Q C 2.427 178.008 176.000 -0.697 0.000 0.978 501 Q CA 1.740 57.114 55.803 -0.714 0.000 0.844 501 Q CB -0.603 27.691 28.738 -0.741 0.000 0.898 501 Q HN 0.729 nan 8.270 nan 0.000 0.426 502 G N 1.296 109.930 108.800 -0.277 0.000 2.446 502 G HA2 -0.236 3.691 3.960 -0.055 0.000 0.217 502 G HA3 -0.236 3.691 3.960 -0.055 0.000 0.217 502 G C 1.386 176.227 174.900 -0.097 0.000 1.168 502 G CA 0.655 45.723 45.100 -0.054 0.000 0.771 502 G HN 0.167 nan 8.290 nan 0.000 0.551 503 I N 0.879 121.278 120.570 -0.285 0.000 2.226 503 I HA -0.115 4.022 4.170 -0.055 0.000 0.245 503 I C 2.881 178.908 176.117 -0.150 0.000 1.100 503 I CA 1.107 62.270 61.300 -0.228 0.000 1.374 503 I CB -1.009 36.767 38.000 -0.374 0.000 1.057 503 I HN 0.245 nan 8.210 nan 0.000 0.413 504 M N -1.231 118.215 119.600 -0.256 0.000 2.159 504 M HA -0.210 4.237 4.480 -0.055 0.000 0.263 504 M C 1.902 178.102 176.300 -0.167 0.000 1.063 504 M CA 1.586 56.728 55.300 -0.262 0.000 1.110 504 M CB -0.350 32.017 32.600 -0.388 0.000 1.374 504 M HN 0.266 nan 8.290 nan 0.000 0.411 505 W N 0.135 121.405 121.300 -0.050 0.000 3.047 505 W HA 0.024 4.650 4.660 -0.056 0.000 0.250 505 W C 0.450 177.012 176.519 0.072 0.000 1.314 505 W CA 0.441 57.797 57.345 0.019 0.000 1.540 505 W CB -0.866 28.664 29.460 0.117 0.000 1.127 505 W HN 0.364 nan 8.180 nan 0.000 0.679 506 D N -0.198 120.325 120.400 0.205 0.000 2.981 506 D HA -0.210 4.397 4.640 -0.055 0.000 0.223 506 D C -0.116 176.320 176.300 0.226 0.000 1.151 506 D CA 0.981 55.079 54.000 0.163 0.000 0.827 506 D CB -1.417 39.456 40.800 0.122 0.000 1.101 506 D HN 0.229 nan 8.370 nan 0.000 0.426 507 I N -3.555 117.170 120.570 0.258 0.000 2.924 507 I HA 0.531 4.668 4.170 -0.055 0.000 0.316 507 I C 0.492 176.745 176.117 0.226 0.000 1.014 507 I CA -0.987 60.462 61.300 0.249 0.000 1.106 507 I CB 1.021 39.153 38.000 0.220 0.000 1.311 507 I HN -0.131 nan 8.210 nan 0.000 0.502 508 N N 1.694 120.476 118.700 0.136 0.000 2.437 508 N HA 0.226 4.933 4.740 -0.055 0.000 0.243 508 N C 0.162 175.628 175.510 -0.073 0.000 1.041 508 N CA 0.036 53.058 53.050 -0.047 0.000 0.940 508 N CB 0.862 39.153 38.487 -0.325 0.000 1.133 508 N HN 0.672 nan 8.380 nan 0.000 0.506 509 S N 2.483 118.043 115.700 -0.234 0.000 2.555 509 S HA 0.054 4.491 4.470 -0.055 0.000 0.230 509 S C 0.534 174.740 174.600 -0.656 0.000 0.978 509 S CA 0.568 58.445 58.200 -0.539 0.000 0.934 509 S CB -0.204 62.458 63.200 -0.897 0.000 0.766 509 S HN 0.622 nan 8.310 nan 0.000 0.533 510 F N 0.839 120.853 119.950 0.107 0.000 2.706 510 F HA 0.266 4.760 4.527 -0.055 0.000 0.313 510 F C 0.557 176.371 175.800 0.023 0.000 1.096 510 F CA -0.876 57.194 58.000 0.115 0.000 1.219 510 F CB 0.372 39.438 39.000 0.110 0.000 1.051 510 F HN 0.084 nan 8.300 nan 0.000 0.568 511 D N -0.186 120.237 120.400 0.039 0.000 2.494 511 D HA 0.326 4.933 4.640 -0.055 0.000 0.259 511 D C -0.147 176.038 176.300 -0.193 0.000 1.109 511 D CA -0.594 53.313 54.000 -0.156 0.000 1.040 511 D CB 0.631 41.294 40.800 -0.229 0.000 1.175 511 D HN 0.043 nan 8.370 nan 0.000 0.584 512 Q N -0.649 118.909 119.800 -0.403 0.000 3.576 512 Q HA 0.118 4.425 4.340 -0.055 0.000 0.249 512 Q C -0.763 175.107 176.000 -0.217 0.000 0.771 512 Q CA -0.538 55.133 55.803 -0.220 0.000 0.897 512 Q CB -1.267 27.388 28.738 -0.138 0.000 1.551 512 Q HN 0.751 nan 8.270 nan 0.000 0.388 513 W N 0.891 122.221 121.300 0.050 0.000 2.465 513 W HA 0.106 4.733 4.660 -0.055 0.000 0.268 513 W C 1.955 178.504 176.519 0.050 0.000 1.242 513 W CA 0.976 58.352 57.345 0.051 0.000 1.248 513 W CB 0.241 29.734 29.460 0.055 0.000 1.118 513 W HN 0.611 nan 8.180 nan 0.000 0.587 514 G N 0.410 109.345 108.800 0.225 0.000 2.679 514 G HA2 -0.146 3.781 3.960 -0.055 0.000 0.212 514 G HA3 -0.146 3.781 3.960 -0.055 0.000 0.212 514 G C 1.322 176.277 174.900 0.091 0.000 1.137 514 G CA 1.127 46.317 45.100 0.150 0.000 0.787 514 G HN 0.297 nan 8.290 nan 0.000 0.534 515 V N -2.601 117.358 119.914 0.075 0.000 3.406 515 V HA 0.242 4.329 4.120 -0.055 0.000 0.263 515 V C 1.960 178.093 176.094 0.065 0.000 1.172 515 V CA 1.417 63.744 62.300 0.044 0.000 1.140 515 V CB 0.118 31.946 31.823 0.008 0.000 0.784 515 V HN 0.316 nan 8.190 nan 0.000 0.467 516 E N 0.375 120.643 120.200 0.114 0.000 2.047 516 E HA -0.176 4.141 4.350 -0.055 0.000 0.191 516 E C 2.009 178.664 176.600 0.091 0.000 0.987 516 E CA 1.669 58.144 56.400 0.126 0.000 0.799 516 E CB -0.203 29.622 29.700 0.208 0.000 0.752 516 E HN 0.548 nan 8.360 nan 0.000 0.449 517 L N 0.329 121.604 121.223 0.085 0.000 2.012 517 L HA -0.097 4.210 4.340 -0.055 0.000 0.210 517 L C 2.146 179.044 176.870 0.046 0.000 1.073 517 L CA 2.440 57.317 54.840 0.062 0.000 0.748 517 L CB -1.040 41.051 42.059 0.055 0.000 0.891 517 L HN 0.204 nan 8.230 nan 0.000 0.431 518 G N -0.976 107.847 108.800 0.038 0.000 2.422 518 G HA2 -0.256 3.671 3.960 -0.055 0.000 0.218 518 G HA3 -0.256 3.671 3.960 -0.055 0.000 0.218 518 G C 1.680 176.595 174.900 0.026 0.000 1.146 518 G CA 0.820 45.934 45.100 0.024 0.000 0.769 518 G HN 0.420 nan 8.290 nan 0.000 0.547 519 K N 0.071 120.490 120.400 0.033 0.000 2.026 519 K HA -0.101 4.186 4.320 -0.055 0.000 0.208 519 K C 2.749 179.371 176.600 0.036 0.000 1.048 519 K CA 1.377 57.683 56.287 0.031 0.000 0.929 519 K CB -0.235 32.287 32.500 0.037 0.000 0.713 519 K HN 0.382 nan 8.250 nan 0.000 0.439 520 Q N 0.706 120.533 119.800 0.045 0.000 2.061 520 Q HA -0.126 4.181 4.340 -0.055 0.000 0.204 520 Q C 2.215 178.244 176.000 0.048 0.000 0.984 520 Q CA 1.308 57.139 55.803 0.047 0.000 0.846 520 Q CB -0.168 28.601 28.738 0.051 0.000 0.902 520 Q HN 0.305 nan 8.270 nan 0.000 0.421 521 L N -0.050 121.201 121.223 0.048 0.000 2.201 521 L HA -0.101 4.206 4.340 -0.055 0.000 0.212 521 L C 2.431 179.329 176.870 0.046 0.000 1.105 521 L CA 0.692 55.567 54.840 0.058 0.000 0.775 521 L CB -0.620 41.469 42.059 0.050 0.000 0.913 521 L HN 0.218 nan 8.230 nan 0.000 0.440 522 A N -0.157 122.680 122.820 0.029 0.000 1.898 522 A HA -0.144 4.143 4.320 -0.055 0.000 0.216 522 A C 2.280 179.880 177.584 0.027 0.000 1.181 522 A CA 1.146 53.193 52.037 0.018 0.000 0.620 522 A CB -0.210 18.796 19.000 0.011 0.000 0.819 522 A HN 0.116 nan 8.150 nan 0.000 0.442 523 K N 0.487 120.907 120.400 0.032 0.000 2.097 523 K HA -0.092 4.195 4.320 -0.055 0.000 0.206 523 K C 1.807 178.433 176.600 0.044 0.000 1.049 523 K CA 1.562 57.869 56.287 0.033 0.000 0.933 523 K CB -0.341 32.179 32.500 0.033 0.000 0.717 523 K HN 0.583 nan 8.250 nan 0.000 0.442 524 K N 0.075 120.511 120.400 0.060 0.000 2.057 524 K HA 0.014 4.301 4.320 -0.055 0.000 0.206 524 K C 2.217 178.880 176.600 0.105 0.000 1.050 524 K CA 1.024 57.361 56.287 0.083 0.000 0.935 524 K CB -0.076 32.492 32.500 0.113 0.000 0.715 524 K HN 0.062 nan 8.250 nan 0.000 0.439 525 I N 0.853 121.478 120.570 0.092 0.000 2.406 525 I HA -0.185 3.952 4.170 -0.055 0.000 0.249 525 I C 2.459 178.602 176.117 0.044 0.000 1.122 525 I CA 0.734 62.075 61.300 0.068 0.000 1.431 525 I CB -0.125 37.860 38.000 -0.025 0.000 1.087 525 I HN 0.238 nan 8.210 nan 0.000 0.424 526 E N 1.772 121.992 120.200 0.032 0.000 2.068 526 E HA -0.257 4.060 4.350 -0.055 0.000 0.207 526 E C -0.606 176.009 176.600 0.026 0.000 1.032 526 E CA 2.218 58.632 56.400 0.024 0.000 0.839 526 E CB -0.790 28.922 29.700 0.020 0.000 0.758 526 E HN 0.312 nan 8.360 nan 0.000 0.457 527 P HA -0.122 nan 4.420 nan 0.000 0.221 527 P C 0.510 177.830 177.300 0.033 0.000 1.150 527 P CA 1.266 64.383 63.100 0.028 0.000 0.800 527 P CB -0.062 31.655 31.700 0.028 0.000 0.787 528 E N -0.110 120.118 120.200 0.047 0.000 2.268 528 E HA -0.047 4.270 4.350 -0.055 0.000 0.195 528 E C 2.051 178.676 176.600 0.042 0.000 0.995 528 E CA 0.521 56.955 56.400 0.057 0.000 0.836 528 E CB -0.432 29.330 29.700 0.103 0.000 0.763 528 E HN 0.307 nan 8.360 nan 0.000 0.491 529 L N 1.140 122.382 121.223 0.031 0.000 2.217 529 L HA -0.059 4.248 4.340 -0.055 0.000 0.211 529 L C 0.866 177.745 176.870 0.015 0.000 1.107 529 L CA 0.550 55.403 54.840 0.021 0.000 0.783 529 L CB -0.216 41.852 42.059 0.014 0.000 0.919 529 L HN 0.041 nan 8.230 nan 0.000 0.442 530 E N 0.568 120.777 120.200 0.016 0.000 2.360 530 E HA 0.352 4.669 4.350 -0.055 0.000 0.269 530 E C 0.565 177.171 176.600 0.010 0.000 1.022 530 E CA 0.394 56.800 56.400 0.011 0.000 0.887 530 E CB 0.627 30.334 29.700 0.011 0.000 0.990 530 E HN 0.239 nan 8.360 nan 0.000 0.426 531 G N 1.722 110.526 108.800 0.006 0.000 2.796 531 G HA2 -0.273 3.654 3.960 -0.055 0.000 0.571 531 G HA3 -0.273 3.654 3.960 -0.055 0.000 0.571 531 G C 0.483 175.385 174.900 0.004 0.000 1.370 531 G CA -0.133 44.969 45.100 0.004 0.000 0.856 531 G HN 0.623 nan 8.290 nan 0.000 0.538 532 S N -1.289 114.412 115.700 0.002 0.000 2.548 532 S HA 0.417 4.853 4.470 -0.055 0.000 0.215 532 S C 1.373 175.976 174.600 0.005 0.000 0.976 532 S CA 1.053 59.254 58.200 0.001 0.000 0.908 532 S CB -0.061 63.138 63.200 -0.002 0.000 0.781 532 S HN 2.269 nan 8.310 nan 0.000 0.519 533 S N 1.889 117.594 115.700 0.009 0.000 2.562 533 S HA 0.630 5.067 4.470 -0.055 0.000 0.281 533 S C 0.350 174.961 174.600 0.019 0.000 1.333 533 S CA -0.421 57.786 58.200 0.012 0.000 1.052 533 S CB 0.603 63.810 63.200 0.012 0.000 0.884 533 S HN 0.668 nan 8.310 nan 0.000 0.506 534 A N 3.118 125.950 122.820 0.019 0.000 2.511 534 A HA 0.481 4.768 4.320 -0.055 0.000 0.242 534 A C 0.040 177.645 177.584 0.035 0.000 1.069 534 A CA -0.573 51.480 52.037 0.027 0.000 0.763 534 A CB -0.136 18.878 19.000 0.024 0.000 1.001 534 A HN 0.970 nan 8.150 nan 0.000 0.498 535 V N 2.870 122.815 119.914 0.051 0.000 2.398 535 V HA 0.458 4.545 4.120 -0.055 0.000 0.286 535 V C 1.057 177.199 176.094 0.081 0.000 1.026 535 V CA 0.507 62.852 62.300 0.074 0.000 0.868 535 V CB 1.256 33.146 31.823 0.112 0.000 0.982 535 V HN 1.134 nan 8.190 nan 0.000 0.443 536 T N -1.605 112.982 114.554 0.056 0.000 3.111 536 T HA 0.012 4.329 4.350 -0.055 0.000 0.284 536 T C 1.309 176.012 174.700 0.005 0.000 0.983 536 T CA 0.433 62.557 62.100 0.040 0.000 0.900 536 T CB 0.194 69.073 68.868 0.019 0.000 1.132 536 T HN 0.627 nan 8.240 nan 0.000 0.531 537 S N 0.580 116.251 115.700 -0.050 0.000 2.603 537 S HA 0.123 4.560 4.470 -0.055 0.000 0.220 537 S C 0.623 174.991 174.600 -0.388 0.000 0.967 537 S CA -0.325 57.735 58.200 -0.232 0.000 0.920 537 S CB -0.546 62.455 63.200 -0.331 0.000 0.773 537 S HN 0.692 nan 8.310 nan 0.000 0.529 538 H N 1.499 120.573 119.070 0.008 0.000 2.960 538 H HA 0.339 4.863 4.556 -0.055 0.000 0.302 538 H C -0.328 175.003 175.328 0.005 0.000 1.515 538 H CA -0.571 55.481 56.048 0.007 0.000 1.431 538 H CB 0.200 29.967 29.762 0.008 0.000 1.890 538 H HN 0.375 nan 8.280 nan 0.000 0.762 539 D N -0.220 120.271 120.400 0.151 0.000 2.354 539 D HA -0.084 4.523 4.640 -0.055 0.000 0.238 539 D C 1.012 177.354 176.300 0.070 0.000 1.250 539 D CA 0.306 54.352 54.000 0.077 0.000 0.911 539 D CB 0.851 41.683 40.800 0.053 0.000 1.163 539 D HN 0.543 nan 8.370 nan 0.000 0.456 540 S N -0.120 115.604 115.700 0.041 0.000 2.423 540 S HA -0.202 4.235 4.470 -0.055 0.000 0.231 540 S C 2.011 176.625 174.600 0.023 0.000 1.014 540 S CA 1.124 59.343 58.200 0.033 0.000 0.965 540 S CB -0.269 62.944 63.200 0.020 0.000 0.785 540 S HN 0.571 nan 8.310 nan 0.000 0.495 541 S N 1.767 117.475 115.700 0.013 0.000 2.338 541 S HA -0.128 4.309 4.470 -0.055 0.000 0.218 541 S C 2.006 176.601 174.600 -0.009 0.000 1.032 541 S CA 1.960 60.157 58.200 -0.005 0.000 0.999 541 S CB -1.373 61.818 63.200 -0.015 0.000 0.905 541 S HN 0.680 nan 8.310 nan 0.000 0.439 542 T N 3.062 117.609 114.554 -0.012 0.000 2.665 542 T HA -0.118 4.199 4.350 -0.055 0.000 0.268 542 T C 1.750 176.435 174.700 -0.025 0.000 1.035 542 T CA 1.718 63.784 62.100 -0.057 0.000 1.151 542 T CB -0.750 68.046 68.868 -0.120 0.000 0.862 542 T HN 0.430 nan 8.240 nan 0.000 0.438 543 N N 1.069 119.795 118.700 0.044 0.000 2.069 543 N HA -0.053 4.654 4.740 -0.055 0.000 0.191 543 N C 2.212 177.754 175.510 0.053 0.000 1.031 543 N CA 1.437 54.529 53.050 0.071 0.000 0.852 543 N CB -0.998 37.540 38.487 0.085 0.000 1.018 543 N HN 0.517 nan 8.380 nan 0.000 0.423 544 G N 1.147 109.972 108.800 0.040 0.000 2.422 544 G HA2 -0.146 3.781 3.960 -0.055 0.000 0.218 544 G HA3 -0.146 3.781 3.960 -0.055 0.000 0.218 544 G C 1.694 176.634 174.900 0.067 0.000 1.146 544 G CA 0.366 45.494 45.100 0.046 0.000 0.769 544 G HN 0.229 nan 8.290 nan 0.000 0.547 545 L N -0.039 121.206 121.223 0.037 0.000 2.056 545 L HA 0.035 4.342 4.340 -0.055 0.000 0.207 545 L C 2.813 179.749 176.870 0.110 0.000 1.078 545 L CA 0.572 55.446 54.840 0.056 0.000 0.749 545 L CB -0.295 41.764 42.059 -0.000 0.000 0.901 545 L HN 0.181 nan 8.230 nan 0.000 0.433 546 I N -1.019 119.587 120.570 0.060 0.000 2.179 546 I HA -0.312 3.825 4.170 -0.055 0.000 0.242 546 I C 2.851 179.012 176.117 0.074 0.000 1.088 546 I CA 1.357 62.690 61.300 0.054 0.000 1.357 546 I CB -0.266 37.751 38.000 0.028 0.000 1.051 546 I HN 0.220 nan 8.210 nan 0.000 0.409 547 S N 0.671 116.421 115.700 0.084 0.000 2.370 547 S HA -0.268 4.169 4.470 -0.055 0.000 0.226 547 S C 2.095 176.755 174.600 0.100 0.000 1.033 547 S CA 1.580 59.827 58.200 0.079 0.000 1.011 547 S CB -0.496 62.751 63.200 0.078 0.000 0.852 547 S HN 0.432 nan 8.310 nan 0.000 0.457 548 F N 1.640 121.589 119.950 -0.002 0.000 2.126 548 F HA -0.026 4.468 4.527 -0.055 0.000 0.299 548 F C 1.840 177.637 175.800 -0.004 0.000 1.096 548 F CA 1.556 59.554 58.000 -0.003 0.000 1.255 548 F CB -0.396 38.601 39.000 -0.006 0.000 0.997 548 F HN 0.237 nan 8.300 nan 0.000 0.479 549 I N 0.381 121.000 120.570 0.082 0.000 2.179 549 I HA -0.333 3.804 4.170 -0.055 0.000 0.242 549 I C 2.346 178.414 176.117 -0.082 0.000 1.088 549 I CA 1.547 62.838 61.300 -0.014 0.000 1.357 549 I CB -0.479 37.552 38.000 0.052 0.000 1.051 549 I HN 0.061 nan 8.210 nan 0.000 0.409 550 K N 0.083 120.457 120.400 -0.044 0.000 2.097 550 K HA -0.226 4.061 4.320 -0.055 0.000 0.206 550 K C 2.140 178.690 176.600 -0.083 0.000 1.049 550 K CA 1.150 57.409 56.287 -0.046 0.000 0.933 550 K CB -0.258 32.233 32.500 -0.015 0.000 0.717 550 K HN 0.410 nan 8.250 nan 0.000 0.442 551 Q N 0.496 120.224 119.800 -0.120 0.000 2.172 551 Q HA -0.132 4.175 4.340 -0.055 0.000 0.200 551 Q C 1.762 177.634 176.000 -0.214 0.000 0.964 551 Q CA 1.147 56.861 55.803 -0.147 0.000 0.855 551 Q CB 0.368 29.021 28.738 -0.141 0.000 0.918 551 Q HN 0.269 nan 8.270 nan 0.000 0.444 552 Q N -0.215 119.384 119.800 -0.335 0.000 2.402 552 Q HA -0.025 4.282 4.340 -0.055 0.000 0.206 552 Q C 1.762 177.644 176.000 -0.195 0.000 0.919 552 Q CA 0.498 56.088 55.803 -0.354 0.000 0.923 552 Q CB 0.197 28.536 28.738 -0.665 0.000 1.048 552 Q HN 0.478 nan 8.270 nan 0.000 0.515 553 R N 0.121 120.535 120.500 -0.144 0.000 2.235 553 R HA -0.021 4.286 4.340 -0.055 0.000 0.213 553 R C 0.390 176.654 176.300 -0.060 0.000 1.059 553 R CA 1.254 57.304 56.100 -0.083 0.000 0.997 553 R CB 0.109 30.374 30.300 -0.058 0.000 0.884 553 R HN -0.028 nan 8.270 nan 0.000 0.462 554 D N 0.644 121.005 120.400 -0.065 0.000 2.407 554 D HA 0.031 4.638 4.640 -0.055 0.000 0.208 554 D C -0.182 176.091 176.300 -0.045 0.000 1.083 554 D CA 0.283 54.256 54.000 -0.046 0.000 0.844 554 D CB 0.546 41.322 40.800 -0.039 0.000 0.967 554 D HN 0.091 nan 8.370 nan 0.000 0.506 555 T N 1.867 116.386 114.554 -0.060 0.000 2.871 555 T HA -0.020 4.297 4.350 -0.055 0.000 0.296 555 T C 0.498 175.178 174.700 -0.034 0.000 0.998 555 T CA 0.329 62.399 62.100 -0.051 0.000 1.162 555 T CB 1.243 70.070 68.868 -0.068 0.000 0.947 555 T HN -0.108 nan 8.240 nan 0.000 0.536 556 K N 4.551 124.936 120.400 -0.024 0.000 2.262 556 K HA 0.384 4.671 4.320 -0.055 0.000 0.282 556 K C -0.323 176.270 176.600 -0.012 0.000 1.066 556 K CA -0.387 55.890 56.287 -0.015 0.000 0.901 556 K CB 0.405 32.898 32.500 -0.012 0.000 1.089 556 K HN 0.532 nan 8.250 nan 0.000 0.476 557 L N 0.000 121.218 121.223 -0.008 0.000 2.949 557 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 557 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 557 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502