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 2cxq_1_A 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 A N -0.098 122.779 122.820 0.096 0.000 2.346 2 A HA 0.923 5.291 4.320 0.080 0.000 0.313 2 A C 0.795 178.441 177.584 0.104 0.000 1.140 2 A CA -0.030 52.079 52.037 0.120 0.000 0.826 2 A CB 1.262 20.381 19.000 0.198 0.000 1.332 2 A HN 1.171 nan 8.150 nan 0.000 0.457 3 A N -0.176 122.701 122.820 0.094 0.000 1.892 3 A HA -0.095 4.273 4.320 0.080 0.000 0.218 3 A C 1.959 179.543 177.584 0.000 0.000 1.188 3 A CA 2.155 54.221 52.037 0.049 0.000 0.631 3 A CB -0.826 18.203 19.000 0.047 0.000 0.822 3 A HN 1.333 nan 8.150 nan 0.000 0.447 4 L N 0.352 121.531 121.223 -0.073 0.000 2.017 4 L HA -0.133 4.255 4.340 0.080 0.000 0.208 4 L C 2.739 179.434 176.870 -0.291 0.000 1.073 4 L CA 3.024 57.678 54.840 -0.310 0.000 0.745 4 L CB -0.946 40.704 42.059 -0.681 0.000 0.894 4 L HN 0.565 nan 8.230 nan 0.000 0.432 5 T N -3.490 110.971 114.554 -0.155 0.000 2.951 5 T HA -0.130 4.268 4.350 0.080 0.000 0.268 5 T C 1.982 176.785 174.700 0.170 0.000 1.073 5 T CA 0.931 63.087 62.100 0.092 0.000 1.134 5 T CB -0.464 68.502 68.868 0.162 0.000 0.884 5 T HN 0.334 nan 8.240 nan 0.000 0.479 6 R N 1.315 121.877 120.500 0.103 0.000 2.276 6 R HA 0.157 4.545 4.340 0.080 0.000 0.203 6 R C 0.931 177.290 176.300 0.099 0.000 1.017 6 R CA 0.016 56.173 56.100 0.094 0.000 1.010 6 R CB -0.124 30.215 30.300 0.066 0.000 0.900 6 R HN 0.375 nan 8.270 nan 0.000 0.469 7 N N 1.813 120.582 118.700 0.114 0.000 2.442 7 N HA 0.000 4.788 4.740 0.080 0.000 0.265 7 N C -1.781 173.819 175.510 0.150 0.000 1.138 7 N CA -1.342 51.777 53.050 0.114 0.000 0.956 7 N CB 1.431 39.977 38.487 0.098 0.000 1.067 7 N HN -0.078 nan 8.380 nan 0.000 0.474 8 P HA -0.107 nan 4.420 nan 0.000 0.218 8 P C 0.716 178.062 177.300 0.077 0.000 1.149 8 P CA 1.237 64.385 63.100 0.080 0.000 0.817 8 P CB 0.526 32.258 31.700 0.052 0.000 0.785 9 Q N -1.425 118.425 119.800 0.083 0.000 2.167 9 Q HA -0.084 4.304 4.340 0.080 0.000 0.202 9 Q C 1.954 178.018 176.000 0.107 0.000 0.970 9 Q CA 1.053 56.898 55.803 0.070 0.000 0.855 9 Q CB -0.829 27.940 28.738 0.052 0.000 0.911 9 Q HN 0.196 nan 8.270 nan 0.000 0.438 10 F N 0.807 120.769 119.950 0.021 0.000 2.146 10 F HA -0.171 4.405 4.527 0.082 0.000 0.298 10 F C 1.953 177.789 175.800 0.060 0.000 1.096 10 F CA 1.208 59.229 58.000 0.035 0.000 1.275 10 F CB 0.047 39.057 39.000 0.016 0.000 1.008 10 F HN -0.006 nan 8.300 nan 0.000 0.480 11 Q N 0.847 120.626 119.800 -0.036 0.000 2.170 11 Q HA -0.221 4.166 4.340 0.080 0.000 0.203 11 Q C 2.285 178.226 176.000 -0.099 0.000 0.976 11 Q CA 1.513 57.247 55.803 -0.116 0.000 0.858 11 Q CB -0.584 28.173 28.738 0.030 0.000 0.907 11 Q HN 0.505 nan 8.270 nan 0.000 0.433 12 K N 0.599 120.982 120.400 -0.029 0.000 2.026 12 K HA -0.098 4.270 4.320 0.080 0.000 0.208 12 K C 2.131 178.762 176.600 0.051 0.000 1.048 12 K CA 0.622 56.923 56.287 0.023 0.000 0.929 12 K CB -0.144 32.376 32.500 0.034 0.000 0.713 12 K HN 0.153 nan 8.250 nan 0.000 0.439 13 L N 1.169 122.384 121.223 -0.014 0.000 1.989 13 L HA -0.221 4.166 4.340 0.080 0.000 0.211 13 L C 2.484 179.422 176.870 0.114 0.000 1.071 13 L CA 1.357 56.226 54.840 0.048 0.000 0.749 13 L CB -0.415 41.646 42.059 0.004 0.000 0.890 13 L HN 0.316 nan 8.230 nan 0.000 0.431 14 L N 0.237 121.341 121.223 -0.199 0.000 2.046 14 L HA -0.222 4.165 4.340 0.080 0.000 0.208 14 L C 2.437 179.313 176.870 0.011 0.000 1.077 14 L CA 1.879 56.599 54.840 -0.200 0.000 0.747 14 L CB -0.544 41.214 42.059 -0.503 0.000 0.896 14 L HN 0.259 nan 8.230 nan 0.000 0.432 15 E N -1.175 119.036 120.200 0.019 0.000 2.077 15 E HA -0.310 4.088 4.350 0.080 0.000 0.193 15 E C 2.032 178.704 176.600 0.121 0.000 0.989 15 E CA 1.749 58.182 56.400 0.054 0.000 0.800 15 E CB -0.743 28.980 29.700 0.039 0.000 0.746 15 E HN 0.549 nan 8.360 nan 0.000 0.452 16 W N 0.833 122.153 121.300 0.033 0.000 2.335 16 W HA -0.225 4.483 4.660 0.079 0.000 0.311 16 W C 2.513 179.097 176.519 0.110 0.000 1.213 16 W CA 2.268 59.654 57.345 0.068 0.000 1.274 16 W CB -0.513 28.996 29.460 0.082 0.000 1.148 16 W HN 0.300 nan 8.180 nan 0.000 0.498 17 H N 0.662 120.013 119.070 0.468 0.000 2.319 17 H HA -0.168 4.436 4.556 0.080 0.000 0.299 17 H C 2.261 177.545 175.328 -0.073 0.000 1.092 17 H CA 2.331 58.519 56.048 0.232 0.000 1.302 17 H CB -0.199 29.532 29.762 -0.051 0.000 1.373 17 H HN 0.160 nan 8.280 nan 0.000 0.497 18 R N -0.090 120.431 120.500 0.036 0.000 2.083 18 R HA -0.114 4.274 4.340 0.080 0.000 0.237 18 R C 2.512 178.714 176.300 -0.163 0.000 1.137 18 R CA 1.319 57.387 56.100 -0.054 0.000 0.951 18 R CB -0.271 30.022 30.300 -0.012 0.000 0.851 18 R HN 0.345 nan 8.270 nan 0.000 0.434 19 A N 0.446 123.140 122.820 -0.210 0.000 2.021 19 A HA -0.021 4.347 4.320 0.080 0.000 0.216 19 A C 1.474 178.823 177.584 -0.392 0.000 1.163 19 A CA 0.924 52.800 52.037 -0.268 0.000 0.676 19 A CB 0.095 18.939 19.000 -0.260 0.000 0.818 19 A HN 0.264 nan 8.150 nan 0.000 0.453 20 N N -1.038 117.299 118.700 -0.603 0.000 2.297 20 N HA -0.044 4.744 4.740 0.080 0.000 0.208 20 N C 1.730 176.958 175.510 -0.471 0.000 1.176 20 N CA 1.069 53.667 53.050 -0.753 0.000 0.882 20 N CB 0.141 37.617 38.487 -1.686 0.000 1.134 20 N HN 0.514 nan 8.380 nan 0.000 0.489 21 S N 1.329 116.797 115.700 -0.387 0.000 2.400 21 S HA -0.052 4.465 4.470 0.080 0.000 0.232 21 S C 2.095 176.662 174.600 -0.055 0.000 1.025 21 S CA 1.044 59.141 58.200 -0.172 0.000 0.993 21 S CB -0.275 62.471 63.200 -0.757 0.000 0.808 21 S HN 0.252 nan 8.310 nan 0.000 0.478 22 A N 2.252 124.997 122.820 -0.125 0.000 2.125 22 A HA -0.019 4.348 4.320 0.080 0.000 0.219 22 A C 1.816 179.400 177.584 -0.001 0.000 1.156 22 A CA 1.367 53.382 52.037 -0.036 0.000 0.671 22 A CB -0.886 18.078 19.000 -0.060 0.000 0.794 22 A HN 0.788 nan 8.150 nan 0.000 0.459 23 N N -0.781 117.907 118.700 -0.021 0.000 2.336 23 N HA 0.215 5.003 4.740 0.080 0.000 0.189 23 N C -0.425 175.125 175.510 0.067 0.000 1.113 23 N CA -0.174 52.880 53.050 0.006 0.000 0.858 23 N CB 0.117 38.582 38.487 -0.036 0.000 0.970 23 N HN 0.370 nan 8.380 nan 0.000 0.471 24 L N 1.751 123.048 121.223 0.124 0.000 2.325 24 L HA 0.243 4.631 4.340 0.080 0.000 0.284 24 L C -0.148 176.810 176.870 0.146 0.000 1.089 24 L CA 0.109 55.055 54.840 0.177 0.000 0.836 24 L CB 0.484 42.723 42.059 0.300 0.000 1.184 24 L HN -0.043 nan 8.230 nan 0.000 0.444 25 K N 4.734 125.202 120.400 0.113 0.000 2.579 25 K HA 0.296 4.664 4.320 0.080 0.000 0.250 25 K C 0.514 177.180 176.600 0.109 0.000 0.952 25 K CA -0.582 55.766 56.287 0.103 0.000 0.857 25 K CB 2.326 34.875 32.500 0.081 0.000 1.123 25 K HN 0.495 nan 8.250 nan 0.000 0.433 26 L N 1.611 122.913 121.223 0.132 0.000 2.012 26 L HA -0.195 4.192 4.340 0.080 0.000 0.210 26 L C 2.566 179.596 176.870 0.266 0.000 1.073 26 L CA 1.582 56.538 54.840 0.193 0.000 0.748 26 L CB -0.284 41.899 42.059 0.208 0.000 0.891 26 L HN 0.631 nan 8.230 nan 0.000 0.431 27 R N 0.103 120.706 120.500 0.173 0.000 2.096 27 R HA -0.197 4.191 4.340 0.080 0.000 0.240 27 R C 2.184 178.577 176.300 0.155 0.000 1.139 27 R CA 1.924 58.112 56.100 0.146 0.000 0.952 27 R CB -0.145 30.202 30.300 0.078 0.000 0.854 27 R HN 0.514 nan 8.270 nan 0.000 0.436 28 E N 0.210 120.479 120.200 0.115 0.000 2.107 28 E HA -0.164 4.233 4.350 0.080 0.000 0.191 28 E C 2.201 178.848 176.600 0.078 0.000 0.982 28 E CA 0.797 57.249 56.400 0.087 0.000 0.809 28 E CB -0.111 29.628 29.700 0.065 0.000 0.756 28 E HN 0.339 nan 8.360 nan 0.000 0.459 29 L N 0.108 121.368 121.223 0.062 0.000 2.042 29 L HA -0.182 4.206 4.340 0.080 0.000 0.210 29 L C 2.373 179.194 176.870 -0.081 0.000 1.076 29 L CA 1.312 56.128 54.840 -0.040 0.000 0.749 29 L CB -0.379 41.599 42.059 -0.135 0.000 0.893 29 L HN 0.061 nan 8.230 nan 0.000 0.432 30 F N -0.212 119.747 119.950 0.015 0.000 2.186 30 F HA -0.160 4.414 4.527 0.079 0.000 0.299 30 F C 2.694 178.509 175.800 0.025 0.000 1.090 30 F CA 0.978 58.991 58.000 0.021 0.000 1.307 30 F CB -0.143 38.863 39.000 0.010 0.000 1.019 30 F HN 0.021 nan 8.300 nan 0.000 0.489 31 E N 0.164 120.479 120.200 0.192 0.000 2.110 31 E HA -0.171 4.227 4.350 0.080 0.000 0.193 31 E C 2.369 179.017 176.600 0.080 0.000 0.988 31 E CA 1.169 57.638 56.400 0.115 0.000 0.804 31 E CB -0.570 29.181 29.700 0.084 0.000 0.745 31 E HN 0.352 nan 8.360 nan 0.000 0.458 32 A N 0.838 123.696 122.820 0.062 0.000 2.066 32 A HA -0.102 4.266 4.320 0.080 0.000 0.218 32 A C 0.644 178.251 177.584 0.039 0.000 1.157 32 A CA 1.029 53.092 52.037 0.043 0.000 0.670 32 A CB 0.105 19.125 19.000 0.033 0.000 0.804 32 A HN 0.099 nan 8.150 nan 0.000 0.453 33 D N -1.775 118.649 120.400 0.040 0.000 2.336 33 D HA 0.291 4.979 4.640 0.080 0.000 0.248 33 D C -2.126 174.213 176.300 0.065 0.000 1.326 33 D CA -1.633 52.390 54.000 0.038 0.000 0.973 33 D CB 1.424 42.235 40.800 0.018 0.000 1.255 33 D HN -0.059 nan 8.370 nan 0.000 0.558 34 P HA -0.074 nan 4.420 nan 0.000 0.228 34 P C 0.480 177.851 177.300 0.118 0.000 1.151 34 P CA 0.629 63.791 63.100 0.102 0.000 0.770 34 P CB 0.521 32.266 31.700 0.074 0.000 0.786 35 E N -0.544 119.712 120.200 0.092 0.000 2.465 35 E HA 0.033 4.430 4.350 0.080 0.000 0.191 35 E C 1.907 178.572 176.600 0.108 0.000 1.053 35 E CA -0.137 56.317 56.400 0.091 0.000 0.869 35 E CB -0.188 29.538 29.700 0.043 0.000 0.977 35 E HN 0.298 nan 8.360 nan 0.000 0.483 36 R N 0.094 120.665 120.500 0.118 0.000 2.083 36 R HA -0.179 4.208 4.340 0.080 0.000 0.237 36 R C 2.117 178.547 176.300 0.216 0.000 1.137 36 R CA 1.415 57.578 56.100 0.106 0.000 0.951 36 R CB -0.344 29.782 30.300 -0.291 0.000 0.851 36 R HN 0.156 nan 8.270 nan 0.000 0.434 37 F N 1.951 121.990 119.950 0.149 0.000 2.095 37 F HA -0.236 4.339 4.527 0.079 0.000 0.298 37 F C 1.793 177.629 175.800 0.060 0.000 1.104 37 F CA 1.817 59.905 58.000 0.148 0.000 1.232 37 F CB -0.419 38.679 39.000 0.165 0.000 0.987 37 F HN 0.088 nan 8.300 nan 0.000 0.475 38 N N 0.840 119.533 118.700 -0.011 0.000 2.166 38 N HA -0.182 4.606 4.740 0.080 0.000 0.186 38 N C 1.297 176.658 175.510 -0.248 0.000 1.019 38 N CA 1.406 54.362 53.050 -0.156 0.000 0.856 38 N CB -0.652 37.845 38.487 0.017 0.000 0.993 38 N HN 0.397 nan 8.380 nan 0.000 0.426 39 N N -0.373 118.189 118.700 -0.231 0.000 2.446 39 N HA 0.022 4.810 4.740 0.080 0.000 0.179 39 N C -0.187 174.851 175.510 -0.786 0.000 1.054 39 N CA 0.383 53.157 53.050 -0.459 0.000 0.905 39 N CB 0.101 38.287 38.487 -0.501 0.000 0.973 39 N HN 0.208 nan 8.380 nan 0.000 0.448 40 F N 0.252 119.934 119.950 -0.448 0.000 2.761 40 F HA 0.311 4.886 4.527 0.079 0.000 0.367 40 F C 0.133 175.157 175.800 -1.294 0.000 1.386 40 F CA -0.659 56.797 58.000 -0.906 0.000 1.177 40 F CB 0.345 38.931 39.000 -0.691 0.000 1.092 40 F HN -0.214 nan 8.300 nan 0.000 0.517 41 S N -0.016 115.284 115.700 -0.667 0.000 2.570 41 S HA 0.834 5.352 4.470 0.080 0.000 0.270 41 S C -1.345 173.197 174.600 -0.097 0.000 1.149 41 S CA -0.829 57.131 58.200 -0.401 0.000 0.837 41 S CB 2.041 64.822 63.200 -0.698 0.000 1.124 41 S HN 0.145 nan 8.310 nan 0.000 0.465 42 L N 2.336 123.611 121.223 0.086 0.000 2.376 42 L HA 0.545 4.933 4.340 0.080 0.000 0.275 42 L C -0.623 176.319 176.870 0.121 0.000 0.987 42 L CA -0.719 54.195 54.840 0.123 0.000 0.828 42 L CB 1.800 43.980 42.059 0.201 0.000 1.249 42 L HN 0.738 nan 8.230 nan 0.000 0.409 43 N N 5.039 123.807 118.700 0.114 0.000 2.589 43 N HA 0.351 5.139 4.740 0.080 0.000 0.232 43 N C -1.075 174.534 175.510 0.164 0.000 1.015 43 N CA -0.311 52.839 53.050 0.167 0.000 0.931 43 N CB 0.696 39.293 38.487 0.184 0.000 1.150 43 N HN 0.525 nan 8.380 nan 0.000 0.512 44 L N 2.492 123.791 121.223 0.128 0.000 2.265 44 L HA 0.296 4.684 4.340 0.080 0.000 0.288 44 L C 0.588 177.361 176.870 -0.161 0.000 1.058 44 L CA -0.712 54.171 54.840 0.071 0.000 0.809 44 L CB 0.582 42.692 42.059 0.085 0.000 1.179 44 L HN 0.372 nan 8.230 nan 0.000 0.429 45 N N 1.586 120.147 118.700 -0.232 0.000 2.462 45 N HA 0.090 4.877 4.740 0.080 0.000 0.242 45 N C 0.844 176.135 175.510 -0.365 0.000 1.010 45 N CA -0.312 52.370 53.050 -0.613 0.000 0.939 45 N CB 1.296 39.502 38.487 -0.470 0.000 1.127 45 N HN 0.653 nan 8.380 nan 0.000 0.509 46 T N 0.126 114.293 114.554 -0.645 0.000 3.100 46 T HA 0.069 4.466 4.350 0.080 0.000 0.253 46 T C 0.423 174.826 174.700 -0.495 0.000 1.118 46 T CA 0.021 61.559 62.100 -0.937 0.000 1.058 46 T CB -0.195 68.007 68.868 -1.109 0.000 0.953 46 T HN 0.603 nan 8.240 nan 0.000 0.515 47 N N 0.948 119.396 118.700 -0.419 0.000 2.936 47 N HA -0.161 4.627 4.740 0.080 0.000 0.236 47 N C -0.490 174.528 175.510 -0.819 0.000 0.930 47 N CA 1.566 54.320 53.050 -0.493 0.000 0.966 47 N CB -1.447 36.781 38.487 -0.432 0.000 1.090 47 N HN 0.640 nan 8.380 nan 0.000 0.592 48 H N -0.404 118.406 119.070 -0.434 0.000 2.651 48 H HA 0.521 5.125 4.556 0.080 0.000 0.241 48 H C 1.280 176.436 175.328 -0.288 0.000 1.225 48 H CA 0.632 56.381 56.048 -0.499 0.000 0.942 48 H CB 0.584 29.666 29.762 -1.135 0.000 1.996 48 H HN 0.496 nan 8.280 nan 0.000 0.600 49 G N 0.484 109.225 108.800 -0.099 0.000 2.459 49 G HA2 -0.103 3.905 3.960 0.080 0.000 0.685 49 G HA3 -0.103 3.905 3.960 0.080 0.000 0.685 49 G C -1.370 173.530 174.900 0.000 0.000 1.303 49 G CA -1.034 44.091 45.100 0.041 0.000 0.907 49 G HN 0.386 nan 8.290 nan 0.000 0.632 50 H N -0.577 118.488 119.070 -0.008 0.000 2.499 50 H HA 0.614 5.217 4.556 0.080 0.000 0.340 50 H C -0.114 175.253 175.328 0.066 0.000 1.148 50 H CA -0.327 55.721 56.048 0.000 0.000 1.215 50 H CB 1.923 31.702 29.762 0.028 0.000 1.529 50 H HN 0.379 nan 8.280 nan 0.000 0.510 51 I N 3.894 124.545 120.570 0.134 0.000 2.410 51 I HA 0.048 4.265 4.170 0.080 0.000 0.286 51 I C -0.734 175.501 176.117 0.197 0.000 1.009 51 I CA -0.707 60.705 61.300 0.187 0.000 1.111 51 I CB 1.687 39.745 38.000 0.096 0.000 1.262 51 I HN 0.143 nan 8.210 nan 0.000 0.443 52 L N 8.849 130.215 121.223 0.238 0.000 2.257 52 L HA 0.448 4.836 4.340 0.080 0.000 0.290 52 L C -0.550 176.471 176.870 0.252 0.000 1.044 52 L CA -0.178 54.801 54.840 0.232 0.000 0.810 52 L CB 1.261 43.466 42.059 0.243 0.000 1.193 52 L HN 0.324 nan 8.230 nan 0.000 0.425 53 V N 4.846 124.899 119.914 0.232 0.000 2.288 53 V HA 0.273 4.440 4.120 0.080 0.000 0.266 53 V C -0.353 175.922 176.094 0.301 0.000 1.048 53 V CA -0.584 61.877 62.300 0.268 0.000 0.842 53 V CB 0.777 32.741 31.823 0.234 0.000 1.064 53 V HN 0.721 nan 8.190 nan 0.000 0.472 54 D N 4.292 124.872 120.400 0.300 0.000 2.396 54 D HA 0.202 4.889 4.640 0.080 0.000 0.225 54 D C 0.220 176.694 176.300 0.291 0.000 1.121 54 D CA -0.518 53.631 54.000 0.248 0.000 0.853 54 D CB 0.862 41.882 40.800 0.366 0.000 1.043 54 D HN 0.639 nan 8.370 nan 0.000 0.500 55 Y N 1.489 121.903 120.300 0.191 0.000 2.658 55 Y HA 0.238 4.836 4.550 0.080 0.000 0.276 55 Y C 1.510 177.526 175.900 0.193 0.000 1.167 55 Y CA -0.230 57.989 58.100 0.199 0.000 1.230 55 Y CB -0.316 38.256 38.460 0.186 0.000 1.144 55 Y HN 0.218 nan 8.280 nan 0.000 0.529 56 S N 0.283 116.011 115.700 0.048 0.000 2.453 56 S HA -0.045 4.472 4.470 0.080 0.000 0.231 56 S C 1.088 175.795 174.600 0.179 0.000 1.005 56 S CA 0.283 58.502 58.200 0.033 0.000 0.949 56 S CB -0.291 63.033 63.200 0.207 0.000 0.774 56 S HN 0.512 nan 8.310 nan 0.000 0.510 57 K N 1.692 122.267 120.400 0.292 0.000 2.745 57 K HA 0.260 4.628 4.320 0.080 0.000 0.223 57 K C -0.677 176.046 176.600 0.206 0.000 1.057 57 K CA -0.124 56.338 56.287 0.292 0.000 1.217 57 K CB -0.340 32.242 32.500 0.137 0.000 0.993 57 K HN 0.451 nan 8.250 nan 0.000 0.478 58 N N 0.365 119.180 118.700 0.191 0.000 2.472 58 N HA 0.257 5.044 4.740 0.080 0.000 0.289 58 N C -0.556 175.087 175.510 0.223 0.000 1.156 58 N CA -0.605 52.614 53.050 0.282 0.000 0.940 58 N CB 1.316 40.023 38.487 0.366 0.000 1.200 58 N HN -0.014 nan 8.380 nan 0.000 0.511 59 L N 2.236 123.701 121.223 0.403 0.000 2.437 59 L HA 0.223 4.611 4.340 0.080 0.000 0.243 59 L C -0.622 176.501 176.870 0.423 0.000 1.346 59 L CA -0.370 54.717 54.840 0.410 0.000 1.233 59 L CB -1.048 41.315 42.059 0.507 0.000 1.436 59 L HN 0.291 nan 8.230 nan 0.000 0.416 60 V N -1.925 118.036 119.914 0.079 0.000 3.049 60 V HA 0.872 5.040 4.120 0.080 0.000 0.309 60 V C -0.160 175.797 176.094 -0.230 0.000 1.148 60 V CA -0.595 61.624 62.300 -0.136 0.000 0.990 60 V CB 1.968 33.657 31.823 -0.223 0.000 1.039 60 V HN 0.306 nan 8.190 nan 0.000 0.430 61 S N 1.247 116.850 115.700 -0.162 0.000 2.751 61 S HA 0.531 5.048 4.470 0.080 0.000 0.310 61 S C 0.723 175.395 174.600 0.120 0.000 1.128 61 S CA -0.215 57.968 58.200 -0.028 0.000 0.931 61 S CB 1.902 65.116 63.200 0.023 0.000 1.177 61 S HN 1.002 nan 8.310 nan 0.000 0.530 62 K N 0.335 120.877 120.400 0.236 0.000 2.074 62 K HA -0.189 4.179 4.320 0.080 0.000 0.209 62 K C 1.576 178.137 176.600 -0.066 0.000 1.048 62 K CA 2.030 58.372 56.287 0.091 0.000 0.926 62 K CB -0.335 32.180 32.500 0.025 0.000 0.713 62 K HN 0.657 nan 8.250 nan 0.000 0.444 63 E N -0.027 120.097 120.200 -0.128 0.000 2.072 63 E HA -0.136 4.262 4.350 0.080 0.000 0.191 63 E C 1.909 178.227 176.600 -0.470 0.000 0.985 63 E CA 1.118 57.364 56.400 -0.257 0.000 0.801 63 E CB -0.096 29.468 29.700 -0.227 0.000 0.750 63 E HN 0.064 nan 8.360 nan 0.000 0.452 64 V N 0.707 120.245 119.914 -0.627 0.000 2.295 64 V HA -0.289 3.879 4.120 0.080 0.000 0.246 64 V C 2.143 177.910 176.094 -0.545 0.000 1.049 64 V CA 1.583 63.386 62.300 -0.828 0.000 1.024 64 V CB -0.431 30.781 31.823 -1.019 0.000 0.648 64 V HN 0.324 nan 8.190 nan 0.000 0.447 65 M N -0.608 118.802 119.600 -0.317 0.000 2.159 65 M HA -0.190 4.338 4.480 0.080 0.000 0.263 65 M C 2.219 178.412 176.300 -0.178 0.000 1.063 65 M CA 1.591 56.780 55.300 -0.186 0.000 1.110 65 M CB -1.303 31.297 32.600 0.001 0.000 1.374 65 M HN 0.433 nan 8.290 nan 0.000 0.411 66 Q N -0.491 119.202 119.800 -0.179 0.000 2.050 66 Q HA -0.120 4.268 4.340 0.080 0.000 0.202 66 Q C 2.158 178.062 176.000 -0.160 0.000 0.980 66 Q CA 1.441 57.153 55.803 -0.151 0.000 0.840 66 Q CB -0.162 28.494 28.738 -0.137 0.000 0.898 66 Q HN 0.498 nan 8.270 nan 0.000 0.424 67 M N 0.030 119.497 119.600 -0.221 0.000 2.159 67 M HA -0.172 4.355 4.480 0.080 0.000 0.263 67 M C 2.063 178.279 176.300 -0.140 0.000 1.063 67 M CA 1.271 56.458 55.300 -0.189 0.000 1.110 67 M CB -0.146 32.296 32.600 -0.264 0.000 1.374 67 M HN 0.229 nan 8.290 nan 0.000 0.411 68 L N -0.854 120.260 121.223 -0.180 0.000 2.056 68 L HA -0.174 4.214 4.340 0.080 0.000 0.207 68 L C 2.389 179.204 176.870 -0.091 0.000 1.078 68 L CA 0.831 55.597 54.840 -0.124 0.000 0.749 68 L CB -0.611 41.344 42.059 -0.172 0.000 0.901 68 L HN 0.098 nan 8.230 nan 0.000 0.433 69 V N -0.207 119.645 119.914 -0.103 0.000 2.343 69 V HA -0.282 3.886 4.120 0.080 0.000 0.247 69 V C 2.347 178.401 176.094 -0.066 0.000 1.051 69 V CA 1.800 64.050 62.300 -0.083 0.000 1.036 69 V CB -0.475 31.297 31.823 -0.086 0.000 0.654 69 V HN 0.443 nan 8.190 nan 0.000 0.451 70 E N -0.252 119.908 120.200 -0.067 0.000 2.085 70 E HA -0.256 4.141 4.350 0.080 0.000 0.194 70 E C 2.101 178.683 176.600 -0.030 0.000 0.994 70 E CA 1.383 57.754 56.400 -0.049 0.000 0.801 70 E CB -0.243 29.427 29.700 -0.050 0.000 0.743 70 E HN 0.417 nan 8.360 nan 0.000 0.453 71 L N 0.836 122.046 121.223 -0.022 0.000 2.046 71 L HA -0.134 4.254 4.340 0.080 0.000 0.208 71 L C 2.161 179.020 176.870 -0.018 0.000 1.077 71 L CA 2.053 56.897 54.840 0.006 0.000 0.747 71 L CB -0.711 41.375 42.059 0.046 0.000 0.896 71 L HN 0.058 nan 8.230 nan 0.000 0.432 72 A N -0.651 122.146 122.820 -0.038 0.000 1.908 72 A HA -0.257 4.111 4.320 0.080 0.000 0.218 72 A C 2.348 179.909 177.584 -0.040 0.000 1.181 72 A CA 2.095 54.103 52.037 -0.047 0.000 0.627 72 A CB -0.521 18.450 19.000 -0.048 0.000 0.818 72 A HN 0.522 nan 8.150 nan 0.000 0.445 73 K N -0.693 119.684 120.400 -0.039 0.000 2.057 73 K HA -0.084 4.284 4.320 0.080 0.000 0.206 73 K C 2.411 178.993 176.600 -0.029 0.000 1.050 73 K CA 1.318 57.582 56.287 -0.039 0.000 0.935 73 K CB -0.244 32.230 32.500 -0.043 0.000 0.715 73 K HN 0.408 nan 8.250 nan 0.000 0.439 74 S N 0.491 116.178 115.700 -0.021 0.000 2.419 74 S HA -0.070 4.448 4.470 0.080 0.000 0.233 74 S C 1.601 176.195 174.600 -0.011 0.000 1.016 74 S CA 0.999 59.193 58.200 -0.010 0.000 0.974 74 S CB 0.027 63.230 63.200 0.004 0.000 0.786 74 S HN 0.162 nan 8.310 nan 0.000 0.492 75 R N 0.315 120.803 120.500 -0.021 0.000 2.310 75 R HA 0.186 4.573 4.340 0.080 0.000 0.202 75 R C 1.347 177.631 176.300 -0.027 0.000 0.933 75 R CA 0.613 56.696 56.100 -0.029 0.000 1.054 75 R CB -0.790 29.477 30.300 -0.055 0.000 0.985 75 R HN 0.474 nan 8.270 nan 0.000 0.489 76 G N 1.091 109.878 108.800 -0.023 0.000 2.246 76 G HA2 -0.252 3.755 3.960 0.080 0.000 0.273 76 G HA3 -0.252 3.755 3.960 0.080 0.000 0.273 76 G C 0.889 175.785 174.900 -0.006 0.000 1.055 76 G CA 0.380 45.470 45.100 -0.016 0.000 0.851 76 G HN 0.197 nan 8.290 nan 0.000 0.500 77 V N -0.354 119.553 119.914 -0.011 0.000 2.295 77 V HA -0.196 3.972 4.120 0.080 0.000 0.246 77 V C 2.634 178.755 176.094 0.044 0.000 1.049 77 V CA 2.899 65.215 62.300 0.025 0.000 1.024 77 V CB -0.423 31.416 31.823 0.027 0.000 0.648 77 V HN 0.683 nan 8.190 nan 0.000 0.447 78 E N 0.125 120.304 120.200 -0.034 0.000 2.051 78 E HA -0.193 4.204 4.350 0.080 0.000 0.192 78 E C 2.333 178.882 176.600 -0.085 0.000 0.991 78 E CA 1.343 57.678 56.400 -0.109 0.000 0.799 78 E CB -0.379 29.241 29.700 -0.133 0.000 0.748 78 E HN 0.597 nan 8.360 nan 0.000 0.449 79 A N 1.396 124.192 122.820 -0.040 0.000 1.902 79 A HA -0.140 4.227 4.320 0.080 0.000 0.217 79 A C 2.380 179.987 177.584 0.039 0.000 1.181 79 A CA 1.761 53.786 52.037 -0.020 0.000 0.623 79 A CB -0.689 18.304 19.000 -0.012 0.000 0.818 79 A HN 0.302 nan 8.150 nan 0.000 0.443 80 A N -0.303 122.579 122.820 0.104 0.000 1.902 80 A HA -0.163 4.205 4.320 0.080 0.000 0.217 80 A C 2.270 180.100 177.584 0.411 0.000 1.181 80 A CA 1.701 53.882 52.037 0.240 0.000 0.623 80 A CB -0.535 18.593 19.000 0.212 0.000 0.818 80 A HN 0.568 nan 8.150 nan 0.000 0.443 81 R N -0.205 120.505 120.500 0.349 0.000 2.083 81 R HA -0.197 4.191 4.340 0.080 0.000 0.237 81 R C 1.388 177.670 176.300 -0.030 0.000 1.137 81 R CA 2.079 58.240 56.100 0.101 0.000 0.951 81 R CB -0.519 29.608 30.300 -0.287 0.000 0.851 81 R HN 0.418 nan 8.270 nan 0.000 0.434 82 D N 0.441 120.774 120.400 -0.112 0.000 2.149 82 D HA -0.144 4.544 4.640 0.080 0.000 0.198 82 D C 1.590 177.882 176.300 -0.014 0.000 0.990 82 D CA 1.048 54.974 54.000 -0.124 0.000 0.839 82 D CB -0.449 40.265 40.800 -0.143 0.000 0.948 82 D HN 0.286 nan 8.370 nan 0.000 0.460 83 N N 0.202 118.919 118.700 0.029 0.000 2.188 83 N HA -0.115 4.673 4.740 0.080 0.000 0.184 83 N C 1.793 177.315 175.510 0.021 0.000 1.018 83 N CA 0.466 53.538 53.050 0.038 0.000 0.858 83 N CB -0.347 38.187 38.487 0.077 0.000 0.989 83 N HN 0.285 nan 8.380 nan 0.000 0.426 84 M N -0.529 119.095 119.600 0.040 0.000 2.067 84 M HA -0.129 4.399 4.480 0.080 0.000 0.260 84 M C 1.352 177.534 176.300 -0.197 0.000 1.069 84 M CA 1.604 56.835 55.300 -0.114 0.000 1.117 84 M CB -0.156 32.287 32.600 -0.261 0.000 1.334 84 M HN -0.059 nan 8.290 nan 0.000 0.407 85 F N 0.403 120.187 119.950 -0.276 0.000 2.365 85 F HA -0.122 4.454 4.527 0.082 0.000 0.300 85 F C 2.727 178.385 175.800 -0.235 0.000 1.090 85 F CA 1.558 59.394 58.000 -0.273 0.000 1.408 85 F CB -0.464 38.374 39.000 -0.269 0.000 1.060 85 F HN 0.395 nan 8.300 nan 0.000 0.534 86 S N -1.180 114.500 115.700 -0.033 0.000 2.548 86 S HA 0.334 4.852 4.470 0.080 0.000 0.215 86 S C 1.711 176.228 174.600 -0.138 0.000 0.976 86 S CA 0.407 58.560 58.200 -0.079 0.000 0.908 86 S CB 0.044 63.210 63.200 -0.056 0.000 0.781 86 S HN 0.517 nan 8.310 nan 0.000 0.519 87 G N 0.776 109.465 108.800 -0.186 0.000 2.141 87 G HA2 -0.233 3.775 3.960 0.080 0.000 0.231 87 G HA3 -0.233 3.775 3.960 0.080 0.000 0.231 87 G C 0.082 174.898 174.900 -0.140 0.000 0.984 87 G CA 0.023 44.982 45.100 -0.234 0.000 0.660 87 G HN 0.626 nan 8.290 nan 0.000 0.525 88 S N 0.108 115.759 115.700 -0.081 0.000 2.563 88 S HA 0.265 4.783 4.470 0.080 0.000 0.284 88 S C 0.869 175.469 174.600 -0.000 0.000 1.331 88 S CA 0.172 58.359 58.200 -0.022 0.000 1.047 88 S CB 0.781 63.987 63.200 0.010 0.000 0.859 88 S HN 0.411 nan 8.310 nan 0.000 0.514 89 K N 2.487 122.913 120.400 0.043 0.000 2.480 89 K HA 0.133 4.501 4.320 0.080 0.000 0.241 89 K C 1.093 177.778 176.600 0.142 0.000 1.261 89 K CA -0.032 56.304 56.287 0.081 0.000 1.193 89 K CB -0.580 31.978 32.500 0.096 0.000 1.598 89 K HN 0.612 nan 8.250 nan 0.000 0.278 90 I N -2.324 118.328 120.570 0.137 0.000 3.111 90 I HA -0.058 4.160 4.170 0.080 0.000 0.272 90 I C 0.704 176.998 176.117 0.296 0.000 1.268 90 I CA 0.293 61.742 61.300 0.248 0.000 1.467 90 I CB -0.075 38.076 38.000 0.252 0.000 1.087 90 I HN 0.124 nan 8.210 nan 0.000 0.467 91 N N 1.832 120.638 118.700 0.177 0.000 2.739 91 N HA -0.031 4.756 4.740 0.080 0.000 0.266 91 N C 0.630 176.199 175.510 0.099 0.000 1.168 91 N CA -0.283 52.835 53.050 0.114 0.000 1.055 91 N CB -0.116 38.447 38.487 0.127 0.000 1.393 91 N HN 0.542 nan 8.380 nan 0.000 0.514 92 Y N 0.313 120.734 120.300 0.200 0.000 2.373 92 Y HA 0.023 4.625 4.550 0.088 0.000 0.293 92 Y C 2.113 178.129 175.900 0.193 0.000 1.129 92 Y CA 0.984 59.186 58.100 0.170 0.000 1.226 92 Y CB -0.958 37.589 38.460 0.145 0.000 1.000 92 Y HN 0.310 nan 8.280 nan 0.000 0.549 93 T N -2.242 112.392 114.554 0.133 0.000 3.023 93 T HA -0.005 4.392 4.350 0.080 0.000 0.266 93 T C 1.154 176.081 174.700 0.379 0.000 1.093 93 T CA 1.155 63.442 62.100 0.312 0.000 1.129 93 T CB -0.205 68.938 68.868 0.459 0.000 0.899 93 T HN 0.569 nan 8.240 nan 0.000 0.491 94 E N 0.579 120.941 120.200 0.270 0.000 2.526 94 E HA 0.128 4.526 4.350 0.080 0.000 0.208 94 E C -0.192 176.521 176.600 0.188 0.000 0.997 94 E CA -0.068 56.480 56.400 0.246 0.000 0.961 94 E CB 0.238 30.023 29.700 0.140 0.000 1.030 94 E HN 0.377 nan 8.360 nan 0.000 0.483 95 D N 1.749 122.260 120.400 0.185 0.000 2.735 95 D HA -0.196 4.492 4.640 0.080 0.000 0.235 95 D C -0.897 175.492 176.300 0.148 0.000 1.175 95 D CA 0.846 54.944 54.000 0.164 0.000 0.683 95 D CB -0.647 40.240 40.800 0.145 0.000 1.008 95 D HN 0.114 nan 8.370 nan 0.000 0.416 96 R N -0.201 120.388 120.500 0.148 0.000 2.807 96 R HA 0.828 5.215 4.340 0.080 0.000 0.276 96 R C 0.115 176.494 176.300 0.131 0.000 0.979 96 R CA -0.482 55.712 56.100 0.157 0.000 0.928 96 R CB 1.630 32.028 30.300 0.163 0.000 1.191 96 R HN 0.160 nan 8.270 nan 0.000 0.471 97 A N 1.304 124.207 122.820 0.139 0.000 2.327 97 A HA 0.397 4.765 4.320 0.080 0.000 0.255 97 A C -0.345 177.260 177.584 0.036 0.000 1.099 97 A CA -0.217 51.839 52.037 0.032 0.000 0.801 97 A CB 0.598 19.539 19.000 -0.099 0.000 1.062 97 A HN 0.377 nan 8.150 nan 0.000 0.496 98 V N 1.420 121.241 119.914 -0.155 0.000 2.385 98 V HA 0.304 4.472 4.120 0.080 0.000 0.277 98 V C -0.277 175.573 176.094 -0.407 0.000 1.012 98 V CA 0.125 62.243 62.300 -0.303 0.000 0.832 98 V CB 0.560 31.927 31.823 -0.760 0.000 1.028 98 V HN 0.708 nan 8.190 nan 0.000 0.436 99 L N 4.747 125.870 121.223 -0.166 0.000 3.291 99 L HA 0.289 4.677 4.340 0.080 0.000 0.307 99 L C 1.854 178.681 176.870 -0.073 0.000 1.303 99 L CA -0.259 54.376 54.840 -0.341 0.000 0.949 99 L CB 0.168 41.789 42.059 -0.730 0.000 1.375 99 L HN 0.805 nan 8.230 nan 0.000 0.596 100 H N -0.508 118.577 119.070 0.025 0.000 2.457 100 H HA -0.118 4.486 4.556 0.080 0.000 0.297 100 H C 1.951 177.203 175.328 -0.127 0.000 1.092 100 H CA 1.702 57.800 56.048 0.084 0.000 1.309 100 H CB -0.693 29.158 29.762 0.147 0.000 1.382 100 H HN 0.430 nan 8.280 nan 0.000 0.535 101 V N -0.441 119.156 119.914 -0.530 0.000 2.594 101 V HA -0.010 4.158 4.120 0.080 0.000 0.253 101 V C 2.775 178.695 176.094 -0.291 0.000 1.069 101 V CA 1.305 63.319 62.300 -0.475 0.000 1.082 101 V CB -1.139 30.157 31.823 -0.879 0.000 0.680 101 V HN 0.491 nan 8.190 nan 0.000 0.469 102 A N 0.787 123.441 122.820 -0.276 0.000 1.969 102 A HA 0.059 4.427 4.320 0.080 0.000 0.218 102 A C 2.189 179.761 177.584 -0.019 0.000 1.169 102 A CA 1.769 53.686 52.037 -0.199 0.000 0.635 102 A CB -0.611 18.156 19.000 -0.387 0.000 0.810 102 A HN 0.584 nan 8.150 nan 0.000 0.445 103 L N -0.249 121.048 121.223 0.124 0.000 2.127 103 L HA -0.165 4.223 4.340 0.080 0.000 0.211 103 L C 2.343 179.294 176.870 0.135 0.000 1.089 103 L CA 1.608 56.600 54.840 0.254 0.000 0.757 103 L CB -0.370 41.932 42.059 0.404 0.000 0.899 103 L HN 0.553 nan 8.230 nan 0.000 0.434 104 R N -0.601 119.900 120.500 0.001 0.000 2.586 104 R HA 0.093 4.480 4.340 0.080 0.000 0.336 104 R C 0.151 176.374 176.300 -0.129 0.000 1.060 104 R CA -0.207 55.853 56.100 -0.066 0.000 1.079 104 R CB -0.721 29.480 30.300 -0.164 0.000 1.317 104 R HN 0.042 nan 8.270 nan 0.000 0.568 105 N N 2.318 120.940 118.700 -0.131 0.000 2.605 105 N HA 0.006 4.793 4.740 0.080 0.000 0.282 105 N C 0.560 175.842 175.510 -0.381 0.000 1.206 105 N CA -0.167 52.742 53.050 -0.234 0.000 1.074 105 N CB 0.499 38.922 38.487 -0.107 0.000 1.434 105 N HN 0.060 nan 8.380 nan 0.000 0.506 106 R N 0.560 120.614 120.500 -0.742 0.000 2.152 106 R HA -0.092 4.296 4.340 0.080 0.000 0.232 106 R C 1.829 177.973 176.300 -0.260 0.000 1.117 106 R CA 1.073 56.921 56.100 -0.420 0.000 0.981 106 R CB -1.101 28.999 30.300 -0.333 0.000 0.870 106 R HN 0.660 nan 8.270 nan 0.000 0.451 107 S N 0.883 116.407 115.700 -0.294 0.000 2.447 107 S HA -0.110 4.408 4.470 0.080 0.000 0.233 107 S C 0.717 175.293 174.600 -0.039 0.000 1.006 107 S CA 0.619 58.789 58.200 -0.050 0.000 0.957 107 S CB -0.157 63.091 63.200 0.079 0.000 0.773 107 S HN 0.296 nan 8.310 nan 0.000 0.507 108 N N 0.611 119.269 118.700 -0.070 0.000 2.778 108 N HA -0.125 4.662 4.740 0.080 0.000 0.249 108 N C -0.709 174.781 175.510 -0.034 0.000 1.069 108 N CA 1.380 54.403 53.050 -0.045 0.000 0.831 108 N CB -2.439 36.035 38.487 -0.023 0.000 1.142 108 N HN 0.545 nan 8.380 nan 0.000 0.573 109 T N 2.581 117.120 114.554 -0.026 0.000 2.871 109 T HA 0.152 4.550 4.350 0.080 0.000 0.296 109 T C -2.133 172.538 174.700 -0.048 0.000 0.998 109 T CA -0.326 61.759 62.100 -0.026 0.000 1.162 109 T CB 0.725 69.586 68.868 -0.011 0.000 0.947 109 T HN 0.024 nan 8.240 nan 0.000 0.536 110 P HA 0.151 nan 4.420 nan 0.000 0.262 110 P C -0.581 176.659 177.300 -0.100 0.000 1.182 110 P CA 0.242 63.297 63.100 -0.075 0.000 0.761 110 P CB 0.238 31.901 31.700 -0.062 0.000 0.795 111 I N 3.498 123.980 120.570 -0.145 0.000 2.410 111 I HA 0.283 4.500 4.170 0.080 0.000 0.286 111 I C 0.387 176.368 176.117 -0.226 0.000 1.009 111 I CA -0.696 60.487 61.300 -0.195 0.000 1.111 111 I CB 1.608 39.448 38.000 -0.267 0.000 1.262 111 I HN 0.072 nan 8.210 nan 0.000 0.443 112 K N 5.395 125.682 120.400 -0.187 0.000 2.159 112 K HA 0.698 5.066 4.320 0.080 0.000 0.266 112 K C -1.052 175.434 176.600 -0.190 0.000 0.975 112 K CA -0.724 55.465 56.287 -0.163 0.000 0.865 112 K CB 2.670 35.108 32.500 -0.104 0.000 1.087 112 K HN 0.264 nan 8.250 nan 0.000 0.446 113 V N 3.135 122.945 119.914 -0.173 0.000 2.531 113 V HA 0.087 4.254 4.120 0.080 0.000 0.301 113 V C -0.400 175.668 176.094 -0.042 0.000 1.034 113 V CA -0.682 61.542 62.300 -0.128 0.000 0.865 113 V CB 1.519 33.246 31.823 -0.161 0.000 0.995 113 V HN 0.879 nan 8.190 nan 0.000 0.424 114 D N 4.095 124.485 120.400 -0.017 0.000 2.772 114 D HA -0.201 4.487 4.640 0.080 0.000 0.233 114 D C 1.313 177.610 176.300 -0.005 0.000 1.143 114 D CA 1.698 55.702 54.000 0.006 0.000 0.700 114 D CB -1.066 39.755 40.800 0.034 0.000 1.076 114 D HN 1.461 nan 8.370 nan 0.000 0.430 115 G N -0.343 108.443 108.800 -0.023 0.000 2.179 115 G HA2 -0.373 3.635 3.960 0.080 0.000 0.260 115 G HA3 -0.373 3.635 3.960 0.080 0.000 0.260 115 G C 0.321 175.202 174.900 -0.030 0.000 0.977 115 G CA 0.791 45.876 45.100 -0.025 0.000 0.641 115 G HN 0.578 nan 8.290 nan 0.000 0.533 116 K N 0.768 121.147 120.400 -0.036 0.000 2.323 116 K HA 0.431 4.799 4.320 0.080 0.000 0.259 116 K C -0.854 175.703 176.600 -0.072 0.000 0.947 116 K CA -0.843 55.422 56.287 -0.037 0.000 0.819 116 K CB 0.965 33.457 32.500 -0.013 0.000 1.109 116 K HN 0.041 nan 8.250 nan 0.000 0.429 117 D N 3.042 123.398 120.400 -0.073 0.000 2.450 117 D HA -0.057 4.631 4.640 0.080 0.000 0.247 117 D C 1.029 177.256 176.300 -0.121 0.000 1.162 117 D CA -0.027 53.912 54.000 -0.102 0.000 0.879 117 D CB 1.301 42.057 40.800 -0.074 0.000 1.163 117 D HN 0.319 nan 8.370 nan 0.000 0.472 118 V N 2.082 121.879 119.914 -0.195 0.000 3.406 118 V HA -0.061 4.107 4.120 0.080 0.000 0.263 118 V C 1.942 177.916 176.094 -0.199 0.000 1.172 118 V CA 0.202 62.361 62.300 -0.236 0.000 1.140 118 V CB -0.329 31.244 31.823 -0.417 0.000 0.784 118 V HN 0.416 nan 8.190 nan 0.000 0.467 119 M N 0.858 120.373 119.600 -0.143 0.000 2.117 119 M HA 0.050 4.577 4.480 0.080 0.000 0.262 119 M C 0.219 176.502 176.300 -0.027 0.000 1.065 119 M CA 1.402 56.653 55.300 -0.082 0.000 1.114 119 M CB -2.629 29.930 32.600 -0.068 0.000 1.361 119 M HN 0.320 nan 8.290 nan 0.000 0.408 120 P HA -0.164 nan 4.420 nan 0.000 0.216 120 P C 1.494 178.830 177.300 0.061 0.000 1.153 120 P CA 1.268 64.382 63.100 0.023 0.000 0.858 120 P CB -0.074 31.635 31.700 0.016 0.000 0.789 121 E N -0.773 119.449 120.200 0.036 0.000 2.107 121 E HA -0.066 4.332 4.350 0.080 0.000 0.191 121 E C 2.140 178.890 176.600 0.250 0.000 0.982 121 E CA 0.689 57.177 56.400 0.147 0.000 0.809 121 E CB -0.908 28.871 29.700 0.131 0.000 0.756 121 E HN 0.057 nan 8.360 nan 0.000 0.459 122 V N 2.631 122.567 119.914 0.037 0.000 2.287 122 V HA -0.280 3.888 4.120 0.080 0.000 0.248 122 V C 1.953 178.233 176.094 0.309 0.000 1.053 122 V CA 1.870 64.310 62.300 0.233 0.000 1.027 122 V CB -0.497 31.399 31.823 0.121 0.000 0.646 122 V HN 0.227 nan 8.190 nan 0.000 0.447 123 N N -0.342 118.476 118.700 0.196 0.000 2.270 123 N HA -0.119 4.668 4.740 0.080 0.000 0.181 123 N C 1.952 177.580 175.510 0.196 0.000 1.016 123 N CA 1.056 54.219 53.050 0.189 0.000 0.870 123 N CB -0.423 38.137 38.487 0.122 0.000 0.979 123 N HN 0.451 nan 8.380 nan 0.000 0.431 124 R N 0.966 121.580 120.500 0.191 0.000 2.073 124 R HA -0.054 4.334 4.340 0.080 0.000 0.234 124 R C 1.765 178.185 176.300 0.200 0.000 1.134 124 R CA 1.116 57.318 56.100 0.171 0.000 0.952 124 R CB -0.114 30.281 30.300 0.159 0.000 0.850 124 R HN -0.030 nan 8.270 nan 0.000 0.433 125 V N 1.374 121.465 119.914 0.294 0.000 2.358 125 V HA -0.225 3.943 4.120 0.080 0.000 0.246 125 V C 2.398 178.685 176.094 0.322 0.000 1.047 125 V CA 1.504 63.987 62.300 0.305 0.000 1.035 125 V CB -0.391 31.655 31.823 0.371 0.000 0.658 125 V HN 0.327 nan 8.190 nan 0.000 0.452 126 L N -0.126 121.313 121.223 0.360 0.000 2.042 126 L HA -0.218 4.169 4.340 0.080 0.000 0.210 126 L C 2.401 179.382 176.870 0.184 0.000 1.076 126 L CA 1.669 56.762 54.840 0.421 0.000 0.749 126 L CB -0.729 41.635 42.059 0.509 0.000 0.893 126 L HN 0.340 nan 8.230 nan 0.000 0.432 127 D N -0.151 120.324 120.400 0.125 0.000 2.117 127 D HA -0.203 4.485 4.640 0.080 0.000 0.197 127 D C 2.110 178.402 176.300 -0.013 0.000 0.987 127 D CA 1.099 55.100 54.000 0.003 0.000 0.829 127 D CB -0.056 40.776 40.800 0.052 0.000 0.961 127 D HN 0.224 nan 8.370 nan 0.000 0.460 128 K N 0.071 120.522 120.400 0.085 0.000 2.057 128 K HA -0.095 4.272 4.320 0.080 0.000 0.207 128 K C 2.183 178.948 176.600 0.275 0.000 1.049 128 K CA 0.878 57.245 56.287 0.133 0.000 0.931 128 K CB -0.037 32.508 32.500 0.075 0.000 0.714 128 K HN 0.070 nan 8.250 nan 0.000 0.440 129 M N 0.633 120.391 119.600 0.264 0.000 2.086 129 M HA -0.192 4.335 4.480 0.080 0.000 0.261 129 M C 2.326 178.573 176.300 -0.089 0.000 1.067 129 M CA 1.672 57.074 55.300 0.169 0.000 1.116 129 M CB -0.244 32.468 32.600 0.186 0.000 1.348 129 M HN 0.081 nan 8.290 nan 0.000 0.407 130 K N -0.206 119.834 120.400 -0.600 0.000 2.032 130 K HA -0.194 4.174 4.320 0.080 0.000 0.209 130 K C 2.228 178.672 176.600 -0.260 0.000 1.048 130 K CA 1.896 57.644 56.287 -0.899 0.000 0.927 130 K CB -0.207 31.551 32.500 -1.236 0.000 0.712 130 K HN 0.182 nan 8.250 nan 0.000 0.441 131 S N -0.184 115.455 115.700 -0.102 0.000 2.356 131 S HA -0.176 4.341 4.470 0.080 0.000 0.223 131 S C 1.775 176.447 174.600 0.121 0.000 1.032 131 S CA 1.223 59.441 58.200 0.030 0.000 1.005 131 S CB -0.490 62.755 63.200 0.076 0.000 0.867 131 S HN 0.454 nan 8.310 nan 0.000 0.449 132 F N 1.784 121.756 119.950 0.037 0.000 2.134 132 F HA -0.090 4.485 4.527 0.081 0.000 0.299 132 F C 2.530 178.294 175.800 -0.060 0.000 1.097 132 F CA 1.256 59.276 58.000 0.034 0.000 1.264 132 F CB -0.998 38.080 39.000 0.130 0.000 1.001 132 F HN 0.314 nan 8.300 nan 0.000 0.479 133 C N 0.331 119.578 119.300 -0.089 0.000 2.413 133 C HA -0.201 4.306 4.460 0.080 0.000 0.276 133 C C 2.830 177.731 174.990 -0.148 0.000 1.248 133 C CA 1.333 60.252 59.018 -0.165 0.000 1.742 133 C CB -1.168 26.569 27.740 -0.005 0.000 2.017 133 C HN 0.560 nan 8.230 nan 0.000 0.481 134 Q N 1.027 120.782 119.800 -0.075 0.000 2.061 134 Q HA -0.178 4.210 4.340 0.080 0.000 0.204 134 Q C 2.377 178.348 176.000 -0.049 0.000 0.984 134 Q CA 1.685 57.463 55.803 -0.041 0.000 0.846 134 Q CB -0.305 28.427 28.738 -0.010 0.000 0.902 134 Q HN 0.645 nan 8.270 nan 0.000 0.421 135 R N -0.680 119.789 120.500 -0.051 0.000 2.081 135 R HA -0.091 4.297 4.340 0.080 0.000 0.235 135 R C 2.459 178.736 176.300 -0.039 0.000 1.131 135 R CA 1.495 57.606 56.100 0.018 0.000 0.960 135 R CB -0.196 30.206 30.300 0.169 0.000 0.856 135 R HN 0.114 nan 8.270 nan 0.000 0.436 136 V N 0.672 120.411 119.914 -0.291 0.000 2.323 136 V HA -0.171 3.997 4.120 0.080 0.000 0.244 136 V C 2.196 178.193 176.094 -0.162 0.000 1.041 136 V CA 1.597 63.699 62.300 -0.329 0.000 1.025 136 V CB -0.410 30.986 31.823 -0.713 0.000 0.656 136 V HN 0.251 nan 8.190 nan 0.000 0.451 137 R N 0.947 121.357 120.500 -0.150 0.000 2.115 137 R HA -0.109 4.278 4.340 0.080 0.000 0.230 137 R C 2.486 178.764 176.300 -0.037 0.000 1.111 137 R CA 1.516 57.568 56.100 -0.079 0.000 0.976 137 R CB -0.445 29.818 30.300 -0.061 0.000 0.870 137 R HN 0.684 nan 8.270 nan 0.000 0.445 138 S N -0.900 114.784 115.700 -0.027 0.000 2.481 138 S HA 0.022 4.540 4.470 0.080 0.000 0.231 138 S C 1.577 176.182 174.600 0.007 0.000 0.996 138 S CA 0.750 58.948 58.200 -0.004 0.000 0.942 138 S CB 0.280 63.483 63.200 0.005 0.000 0.768 138 S HN 0.517 nan 8.310 nan 0.000 0.520 139 G N 0.907 109.715 108.800 0.012 0.000 2.175 139 G HA2 -0.248 3.760 3.960 0.080 0.000 0.244 139 G HA3 -0.248 3.760 3.960 0.080 0.000 0.244 139 G C 0.415 175.345 174.900 0.050 0.000 0.982 139 G CA 0.376 45.493 45.100 0.030 0.000 0.641 139 G HN 0.489 nan 8.290 nan 0.000 0.527 140 D N -0.823 119.611 120.400 0.056 0.000 2.117 140 D HA -0.018 4.670 4.640 0.080 0.000 0.198 140 D C 1.197 177.550 176.300 0.088 0.000 0.982 140 D CA 0.531 54.567 54.000 0.059 0.000 0.828 140 D CB -0.072 40.761 40.800 0.055 0.000 0.967 140 D HN 0.506 nan 8.370 nan 0.000 0.464 141 W N 2.743 124.004 121.300 -0.064 0.000 2.469 141 W HA 0.091 4.800 4.660 0.080 0.000 0.321 141 W C -0.215 176.273 176.519 -0.051 0.000 1.415 141 W CA 0.055 57.364 57.345 -0.061 0.000 1.308 141 W CB 0.281 29.667 29.460 -0.124 0.000 1.368 141 W HN -0.241 nan 8.180 nan 0.000 0.546 142 K N 4.653 124.969 120.400 -0.140 0.000 2.203 142 K HA 0.483 4.850 4.320 0.080 0.000 0.251 142 K C 0.510 177.079 176.600 -0.051 0.000 0.944 142 K CA -0.586 55.677 56.287 -0.040 0.000 0.829 142 K CB 1.679 34.142 32.500 -0.062 0.000 1.125 142 K HN 0.596 nan 8.250 nan 0.000 0.430 143 G N 0.483 109.332 108.800 0.082 0.000 2.553 143 G HA2 0.043 4.050 3.960 0.080 0.000 0.278 143 G HA3 0.043 4.050 3.960 0.080 0.000 0.278 143 G C 0.672 175.764 174.900 0.320 0.000 1.349 143 G CA -0.170 45.051 45.100 0.202 0.000 1.037 143 G HN 0.731 nan 8.290 nan 0.000 0.508 144 Y N -1.950 118.718 120.300 0.613 0.000 2.497 144 Y HA 0.020 4.618 4.550 0.080 0.000 0.292 144 Y C 2.202 178.198 175.900 0.160 0.000 1.137 144 Y CA 1.443 59.748 58.100 0.342 0.000 1.285 144 Y CB -0.363 38.318 38.460 0.367 0.000 0.991 144 Y HN 0.335 nan 8.280 nan 0.000 0.556 145 T N -3.743 110.571 114.554 -0.400 0.000 3.054 145 T HA 0.483 4.880 4.350 0.080 0.000 0.255 145 T C 1.378 176.002 174.700 -0.128 0.000 1.035 145 T CA 0.128 62.034 62.100 -0.322 0.000 0.941 145 T CB -0.028 68.561 68.868 -0.466 0.000 1.026 145 T HN 0.859 nan 8.240 nan 0.000 0.533 146 G N 1.360 110.125 108.800 -0.058 0.000 2.130 146 G HA2 -0.184 3.823 3.960 0.080 0.000 0.216 146 G HA3 -0.184 3.823 3.960 0.080 0.000 0.216 146 G C -0.251 174.639 174.900 -0.016 0.000 0.999 146 G CA -0.264 44.819 45.100 -0.029 0.000 0.686 146 G HN 0.650 nan 8.290 nan 0.000 0.515 147 K N 0.546 120.946 120.400 -0.000 0.000 2.156 147 K HA 0.632 4.999 4.320 0.080 0.000 0.254 147 K C 0.453 177.088 176.600 0.058 0.000 0.950 147 K CA -0.585 55.715 56.287 0.022 0.000 0.849 147 K CB 1.462 33.973 32.500 0.018 0.000 1.100 147 K HN 0.116 nan 8.250 nan 0.000 0.434 148 S N 1.681 117.413 115.700 0.054 0.000 2.579 148 S HA 0.132 4.650 4.470 0.080 0.000 0.275 148 S C 0.449 175.099 174.600 0.085 0.000 1.345 148 S CA -0.526 57.717 58.200 0.071 0.000 1.031 148 S CB 0.265 63.494 63.200 0.048 0.000 0.892 148 S HN 0.306 nan 8.310 nan 0.000 0.529 149 I N 3.067 123.689 120.570 0.088 0.000 2.471 149 I HA 0.093 4.311 4.170 0.080 0.000 0.286 149 I C 1.673 177.810 176.117 0.033 0.000 1.079 149 I CA 0.302 61.638 61.300 0.060 0.000 1.398 149 I CB 0.391 38.391 38.000 0.000 0.000 1.403 149 I HN 0.865 nan 8.210 nan 0.000 0.530 150 T N 0.448 115.031 114.554 0.048 0.000 2.971 150 T HA 0.245 4.642 4.350 0.080 0.000 0.252 150 T C 0.361 175.104 174.700 0.072 0.000 1.022 150 T CA -0.104 62.031 62.100 0.057 0.000 0.980 150 T CB 0.545 69.459 68.868 0.076 0.000 1.044 150 T HN 0.509 nan 8.240 nan 0.000 0.501 151 D N 1.576 122.003 120.400 0.046 0.000 2.896 151 D HA 0.464 5.152 4.640 0.080 0.000 0.241 151 D C -0.859 175.399 176.300 -0.070 0.000 1.188 151 D CA -0.547 53.496 54.000 0.071 0.000 0.879 151 D CB 2.884 43.731 40.800 0.078 0.000 1.553 151 D HN 0.489 nan 8.370 nan 0.000 0.515 152 I N -1.213 119.322 120.570 -0.058 0.000 2.474 152 I HA 0.626 4.844 4.170 0.080 0.000 0.294 152 I C -1.070 174.909 176.117 -0.229 0.000 1.005 152 I CA -0.933 60.246 61.300 -0.201 0.000 1.113 152 I CB 1.486 39.371 38.000 -0.191 0.000 1.289 152 I HN 0.094 nan 8.210 nan 0.000 0.436 153 I N 4.620 124.963 120.570 -0.378 0.000 2.448 153 I HA 0.321 4.539 4.170 0.080 0.000 0.281 153 I C -0.349 175.609 176.117 -0.264 0.000 1.027 153 I CA -0.227 60.870 61.300 -0.339 0.000 1.111 153 I CB 1.356 39.080 38.000 -0.461 0.000 1.236 153 I HN 0.594 nan 8.210 nan 0.000 0.452 154 N N 6.474 124.948 118.700 -0.377 0.000 2.430 154 N HA 0.467 5.255 4.740 0.080 0.000 0.265 154 N C -0.981 174.473 175.510 -0.094 0.000 1.100 154 N CA -0.012 52.892 53.050 -0.243 0.000 0.961 154 N CB 0.672 38.965 38.487 -0.325 0.000 1.075 154 N HN 0.475 nan 8.380 nan 0.000 0.478 155 I N 2.909 123.463 120.570 -0.026 0.000 2.355 155 I HA 0.600 4.818 4.170 0.080 0.000 0.288 155 I C 0.660 176.760 176.117 -0.029 0.000 0.999 155 I CA -0.492 60.795 61.300 -0.021 0.000 1.163 155 I CB 1.335 39.328 38.000 -0.013 0.000 1.316 155 I HN 0.613 nan 8.210 nan 0.000 0.454 156 G N 6.071 114.864 108.800 -0.011 0.000 2.368 156 G HA2 0.570 4.578 3.960 0.080 0.000 0.293 156 G HA3 0.570 4.578 3.960 0.080 0.000 0.293 156 G C -2.113 172.791 174.900 0.007 0.000 1.467 156 G CA -0.478 44.614 45.100 -0.014 0.000 0.804 156 G HN 0.491 nan 8.290 nan 0.000 0.535 157 I N -0.177 120.388 120.570 -0.008 0.000 2.865 157 I HA 0.658 4.875 4.170 0.080 0.000 0.302 157 I C 1.038 177.140 176.117 -0.025 0.000 1.140 157 I CA 0.791 62.088 61.300 -0.006 0.000 1.021 157 I CB 2.012 40.006 38.000 -0.009 0.000 1.233 157 I HN 1.958 nan 8.210 nan 0.000 0.427 158 G N 3.861 112.637 108.800 -0.041 0.000 2.596 158 G HA2 -0.341 3.666 3.960 0.080 0.000 0.304 158 G HA3 -0.341 3.666 3.960 0.080 0.000 0.304 158 G C 0.911 175.757 174.900 -0.090 0.000 1.189 158 G CA 0.462 45.518 45.100 -0.074 0.000 0.986 158 G HN 1.336 nan 8.290 nan 0.000 0.548 159 G N -0.580 108.165 108.800 -0.091 0.000 2.479 159 G HA2 0.123 4.131 3.960 0.080 0.000 0.220 159 G HA3 0.123 4.131 3.960 0.080 0.000 0.220 159 G C 1.707 176.570 174.900 -0.062 0.000 1.115 159 G CA 1.926 46.970 45.100 -0.093 0.000 0.757 159 G HN 1.210 nan 8.290 nan 0.000 0.560 160 S N -0.605 115.075 115.700 -0.034 0.000 2.634 160 S HA 0.176 4.693 4.470 0.080 0.000 0.221 160 S C 1.102 175.700 174.600 -0.003 0.000 0.952 160 S CA 0.632 58.820 58.200 -0.019 0.000 0.930 160 S CB 0.269 63.479 63.200 0.016 0.000 0.780 160 S HN 0.655 nan 8.310 nan 0.000 0.498 161 D N -0.006 120.381 120.400 -0.022 0.000 2.954 161 D HA 0.107 4.795 4.640 0.080 0.000 0.266 161 D C 1.499 177.724 176.300 -0.126 0.000 1.277 161 D CA -0.141 53.856 54.000 -0.004 0.000 1.130 161 D CB -0.521 40.288 40.800 0.014 0.000 1.440 161 D HN 0.088 nan 8.370 nan 0.000 0.427 162 L N 0.982 122.133 121.223 -0.120 0.000 2.109 162 L HA 0.315 4.703 4.340 0.080 0.000 0.207 162 L C 2.107 178.903 176.870 -0.124 0.000 1.086 162 L CA 2.285 57.042 54.840 -0.138 0.000 0.760 162 L CB -0.993 41.003 42.059 -0.105 0.000 0.910 162 L HN 0.283 nan 8.230 nan 0.000 0.437 163 G N 0.007 108.774 108.800 -0.054 0.000 2.511 163 G HA2 -0.211 3.797 3.960 0.080 0.000 0.216 163 G HA3 -0.211 3.797 3.960 0.080 0.000 0.216 163 G C -0.642 174.036 174.900 -0.370 0.000 1.218 163 G CA 0.917 45.866 45.100 -0.252 0.000 0.788 163 G HN 0.355 nan 8.290 nan 0.000 0.560 164 P HA -0.065 nan 4.420 nan 0.000 0.216 164 P C 2.086 179.122 177.300 -0.440 0.000 1.150 164 P CA 0.577 63.564 63.100 -0.188 0.000 0.837 164 P CB -0.113 31.629 31.700 0.071 0.000 0.786 165 L N -1.490 119.185 121.223 -0.912 0.000 1.994 165 L HA -0.158 4.229 4.340 0.080 0.000 0.208 165 L C 2.406 178.930 176.870 -0.576 0.000 1.071 165 L CA 1.793 55.873 54.840 -1.267 0.000 0.745 165 L CB -0.613 40.788 42.059 -1.095 0.000 0.892 165 L HN -0.069 nan 8.230 nan 0.000 0.431 166 M N -0.824 118.513 119.600 -0.437 0.000 2.117 166 M HA -0.167 4.361 4.480 0.080 0.000 0.262 166 M C 2.132 178.285 176.300 -0.245 0.000 1.065 166 M CA 1.951 57.057 55.300 -0.325 0.000 1.114 166 M CB -0.446 31.938 32.600 -0.360 0.000 1.361 166 M HN 0.219 nan 8.290 nan 0.000 0.408 167 V N 0.706 120.448 119.914 -0.286 0.000 2.379 167 V HA -0.228 3.939 4.120 0.080 0.000 0.245 167 V C 2.596 178.645 176.094 -0.075 0.000 1.044 167 V CA 2.190 64.377 62.300 -0.189 0.000 1.036 167 V CB -1.494 30.187 31.823 -0.236 0.000 0.664 167 V HN 0.668 nan 8.190 nan 0.000 0.453 168 T N -2.168 112.355 114.554 -0.051 0.000 2.833 168 T HA -0.185 4.213 4.350 0.080 0.000 0.269 168 T C 1.712 176.461 174.700 0.082 0.000 1.054 168 T CA 1.288 63.437 62.100 0.082 0.000 1.135 168 T CB -0.276 68.662 68.868 0.116 0.000 0.869 168 T HN 0.405 nan 8.240 nan 0.000 0.466 169 E N 1.812 122.024 120.200 0.020 0.000 2.072 169 E HA 0.042 4.440 4.350 0.080 0.000 0.191 169 E C 2.636 179.325 176.600 0.150 0.000 0.985 169 E CA 1.347 57.820 56.400 0.122 0.000 0.801 169 E CB -0.699 29.062 29.700 0.100 0.000 0.750 169 E HN 0.689 nan 8.360 nan 0.000 0.452 170 A N 0.697 123.562 122.820 0.075 0.000 1.969 170 A HA -0.050 4.318 4.320 0.080 0.000 0.218 170 A C 1.992 179.552 177.584 -0.041 0.000 1.169 170 A CA 0.783 52.873 52.037 0.088 0.000 0.635 170 A CB -0.237 18.802 19.000 0.065 0.000 0.810 170 A HN 0.166 nan 8.150 nan 0.000 0.445 171 L N -1.090 120.106 121.223 -0.044 0.000 2.872 171 L HA 0.146 4.534 4.340 0.080 0.000 0.245 171 L C 1.682 178.519 176.870 -0.055 0.000 1.211 171 L CA -0.194 54.645 54.840 -0.001 0.000 1.013 171 L CB 0.150 42.210 42.059 0.001 0.000 1.326 171 L HN 0.167 nan 8.230 nan 0.000 0.525 172 K N 1.985 122.246 120.400 -0.233 0.000 2.089 172 K HA -0.155 4.212 4.320 0.080 0.000 0.210 172 K C -0.747 175.694 176.600 -0.265 0.000 1.048 172 K CA 1.889 58.068 56.287 -0.180 0.000 0.926 172 K CB -0.984 31.471 32.500 -0.075 0.000 0.714 172 K HN 0.130 nan 8.250 nan 0.000 0.448 173 P HA -0.114 nan 4.420 nan 0.000 0.225 173 P C 0.115 177.083 177.300 -0.554 0.000 1.148 173 P CA 1.141 63.950 63.100 -0.485 0.000 0.779 173 P CB -0.032 31.247 31.700 -0.701 0.000 0.780 174 Y N -1.144 118.992 120.300 -0.273 0.000 2.493 174 Y HA 0.110 4.707 4.550 0.079 0.000 0.275 174 Y C 1.860 177.644 175.900 -0.193 0.000 1.183 174 Y CA 0.208 58.136 58.100 -0.287 0.000 1.258 174 Y CB -0.396 37.728 38.460 -0.561 0.000 1.108 174 Y HN 0.033 nan 8.280 nan 0.000 0.521 175 S N -1.170 114.430 115.700 -0.166 0.000 2.557 175 S HA 0.154 4.671 4.470 0.080 0.000 0.223 175 S C 0.270 174.737 174.600 -0.222 0.000 0.969 175 S CA -0.640 57.353 58.200 -0.345 0.000 0.927 175 S CB -0.259 62.452 63.200 -0.816 0.000 0.806 175 S HN 0.118 nan 8.310 nan 0.000 0.489 176 K N 1.527 121.859 120.400 -0.113 0.000 2.447 176 K HA 0.421 4.788 4.320 0.080 0.000 0.281 176 K C 1.179 177.755 176.600 -0.039 0.000 1.031 176 K CA 0.773 57.021 56.287 -0.065 0.000 1.019 176 K CB 0.109 32.583 32.500 -0.045 0.000 0.918 176 K HN 0.374 nan 8.250 nan 0.000 0.476 177 G N 1.714 110.494 108.800 -0.033 0.000 2.176 177 G HA2 -0.224 3.784 3.960 0.080 0.000 0.253 177 G HA3 -0.224 3.784 3.960 0.080 0.000 0.253 177 G C 0.384 175.268 174.900 -0.027 0.000 0.979 177 G CA -0.220 44.868 45.100 -0.019 0.000 0.641 177 G HN 0.867 nan 8.290 nan 0.000 0.530 178 G N 0.207 108.975 108.800 -0.054 0.000 2.434 178 G HA2 0.767 4.775 3.960 0.080 0.000 0.330 178 G HA3 0.767 4.775 3.960 0.080 0.000 0.330 178 G C -1.856 173.047 174.900 0.004 0.000 1.155 178 G CA -0.763 44.310 45.100 -0.046 0.000 0.917 178 G HN 0.238 nan 8.290 nan 0.000 0.493 179 P HA 0.198 nan 4.420 nan 0.000 0.272 179 P C -0.151 177.234 177.300 0.141 0.000 1.223 179 P CA -0.399 62.737 63.100 0.059 0.000 0.784 179 P CB 1.091 32.796 31.700 0.008 0.000 0.923 180 R N 0.220 120.782 120.500 0.104 0.000 2.623 180 R HA 0.278 4.666 4.340 0.080 0.000 0.271 180 R C -0.022 176.239 176.300 -0.065 0.000 1.043 180 R CA -0.163 55.961 56.100 0.040 0.000 1.083 180 R CB 0.210 30.537 30.300 0.045 0.000 0.974 180 R HN 0.289 nan 8.270 nan 0.000 0.436 181 V N 4.210 123.914 119.914 -0.349 0.000 2.555 181 V HA 0.483 4.651 4.120 0.080 0.000 0.302 181 V C -1.463 174.303 176.094 -0.547 0.000 1.038 181 V CA -0.637 61.396 62.300 -0.445 0.000 0.887 181 V CB 1.145 32.577 31.823 -0.653 0.000 0.991 181 V HN 0.660 nan 8.190 nan 0.000 0.434 182 W N 4.959 125.962 121.300 -0.495 0.000 2.761 182 W HA 0.717 5.424 4.660 0.077 0.000 0.340 182 W C -1.085 175.044 176.519 -0.649 0.000 1.072 182 W CA -0.716 56.410 57.345 -0.366 0.000 1.215 182 W CB 1.690 30.992 29.460 -0.264 0.000 1.420 182 W HN 0.383 nan 8.180 nan 0.000 0.519 183 F N 1.993 121.990 119.950 0.078 0.000 2.477 183 F HA 0.596 5.169 4.527 0.077 0.000 0.335 183 F C -0.267 175.431 175.800 -0.170 0.000 1.130 183 F CA -1.170 56.814 58.000 -0.026 0.000 0.948 183 F CB 1.296 40.282 39.000 -0.025 0.000 1.154 183 F HN -0.177 nan 8.300 nan 0.000 0.439 184 V N 2.896 122.731 119.914 -0.132 0.000 2.448 184 V HA 0.471 4.638 4.120 0.080 0.000 0.295 184 V C 0.025 176.011 176.094 -0.179 0.000 1.025 184 V CA -0.059 61.968 62.300 -0.455 0.000 0.859 184 V CB 1.524 33.177 31.823 -0.283 0.000 0.988 184 V HN 0.948 nan 8.190 nan 0.000 0.431 185 S N 2.840 118.500 115.700 -0.066 0.000 3.552 185 S HA 0.154 4.671 4.470 0.080 0.000 0.251 185 S C 0.631 175.334 174.600 0.171 0.000 1.119 185 S CA -0.198 58.074 58.200 0.121 0.000 0.830 185 S CB -0.150 63.151 63.200 0.168 0.000 0.946 185 S HN 0.538 nan 8.310 nan 0.000 0.470 186 N N 1.670 120.583 118.700 0.355 0.000 2.454 186 N HA 0.164 4.952 4.740 0.080 0.000 0.254 186 N C 0.775 176.357 175.510 0.120 0.000 1.228 186 N CA -0.035 53.118 53.050 0.172 0.000 0.900 186 N CB 0.839 39.380 38.487 0.090 0.000 1.089 186 N HN 0.349 nan 8.380 nan 0.000 0.449 187 I N 1.825 122.428 120.570 0.055 0.000 2.493 187 I HA -0.134 4.084 4.170 0.080 0.000 0.254 187 I C 0.320 176.461 176.117 0.040 0.000 1.160 187 I CA 0.671 61.991 61.300 0.034 0.000 1.445 187 I CB -0.552 37.456 38.000 0.014 0.000 1.086 187 I HN 0.575 nan 8.210 nan 0.000 0.433 188 D N 0.654 121.078 120.400 0.040 0.000 2.662 188 D HA -0.066 4.622 4.640 0.080 0.000 0.237 188 D C 1.569 177.902 176.300 0.054 0.000 1.154 188 D CA 0.929 54.948 54.000 0.033 0.000 0.861 188 D CB 0.756 41.563 40.800 0.011 0.000 1.146 188 D HN 0.356 nan 8.370 nan 0.000 0.518 189 G N 3.211 112.033 108.800 0.037 0.000 2.479 189 G HA2 -0.272 3.736 3.960 0.080 0.000 0.220 189 G HA3 -0.272 3.736 3.960 0.080 0.000 0.220 189 G C 1.490 176.416 174.900 0.044 0.000 1.115 189 G CA 1.053 46.173 45.100 0.034 0.000 0.757 189 G HN 0.589 nan 8.290 nan 0.000 0.560 190 T N -0.456 114.127 114.554 0.048 0.000 2.737 190 T HA -0.172 4.225 4.350 0.080 0.000 0.269 190 T C 1.875 176.643 174.700 0.113 0.000 1.040 190 T CA 1.491 63.624 62.100 0.056 0.000 1.142 190 T CB -0.358 68.529 68.868 0.032 0.000 0.861 190 T HN 0.600 nan 8.240 nan 0.000 0.456 191 H N -0.558 118.517 119.070 0.009 0.000 2.270 191 H HA -0.047 4.555 4.556 0.077 0.000 0.299 191 H C 2.384 177.710 175.328 -0.003 0.000 1.077 191 H CA 1.270 57.330 56.048 0.020 0.000 1.294 191 H CB -0.074 29.704 29.762 0.026 0.000 1.371 191 H HN 0.190 nan 8.280 nan 0.000 0.491 192 I N 0.784 121.382 120.570 0.047 0.000 2.315 192 I HA -0.158 4.059 4.170 0.080 0.000 0.248 192 I C 2.455 178.501 176.117 -0.118 0.000 1.117 192 I CA 1.331 62.582 61.300 -0.083 0.000 1.404 192 I CB -0.491 37.454 38.000 -0.092 0.000 1.071 192 I HN 0.322 nan 8.210 nan 0.000 0.419 193 A N 0.185 122.971 122.820 -0.057 0.000 1.877 193 A HA -0.204 4.163 4.320 0.080 0.000 0.216 193 A C 2.304 179.847 177.584 -0.069 0.000 1.186 193 A CA 1.610 53.606 52.037 -0.068 0.000 0.620 193 A CB -0.556 18.434 19.000 -0.015 0.000 0.822 193 A HN 0.317 nan 8.150 nan 0.000 0.443 194 K N -0.665 119.728 120.400 -0.012 0.000 2.217 194 K HA -0.044 4.324 4.320 0.080 0.000 0.202 194 K C 2.046 178.622 176.600 -0.040 0.000 1.051 194 K CA 1.492 57.786 56.287 0.012 0.000 0.952 194 K CB -0.583 31.965 32.500 0.080 0.000 0.736 194 K HN 0.531 nan 8.250 nan 0.000 0.453 195 T N 2.240 116.732 114.554 -0.104 0.000 2.701 195 T HA -0.036 4.361 4.350 0.080 0.000 0.263 195 T C 2.003 176.381 174.700 -0.536 0.000 1.040 195 T CA 0.888 62.793 62.100 -0.325 0.000 1.147 195 T CB -0.167 68.543 68.868 -0.264 0.000 0.865 195 T HN 0.103 nan 8.240 nan 0.000 0.426 196 L N 0.963 121.893 121.223 -0.488 0.000 2.191 196 L HA -0.061 4.327 4.340 0.080 0.000 0.212 196 L C 2.977 179.654 176.870 -0.321 0.000 1.103 196 L CA 0.939 55.368 54.840 -0.685 0.000 0.769 196 L CB -0.705 40.714 42.059 -1.066 0.000 0.908 196 L HN 0.247 nan 8.230 nan 0.000 0.438 197 A N -0.998 121.715 122.820 -0.179 0.000 2.070 197 A HA -0.141 4.227 4.320 0.080 0.000 0.220 197 A C 2.316 179.889 177.584 -0.018 0.000 1.159 197 A CA 1.776 53.794 52.037 -0.032 0.000 0.656 197 A CB -0.301 18.695 19.000 -0.007 0.000 0.800 197 A HN 0.353 nan 8.150 nan 0.000 0.453 198 S N -1.012 114.614 115.700 -0.123 0.000 2.577 198 S HA 0.435 4.953 4.470 0.080 0.000 0.219 198 S C 0.170 174.706 174.600 -0.106 0.000 0.962 198 S CA -0.168 57.983 58.200 -0.081 0.000 0.921 198 S CB -0.214 62.954 63.200 -0.053 0.000 0.789 198 S HN 0.398 nan 8.310 nan 0.000 0.497 199 L N 0.297 121.465 121.223 -0.091 0.000 2.323 199 L HA 0.597 4.985 4.340 0.080 0.000 0.265 199 L C -0.066 176.973 176.870 0.283 0.000 1.012 199 L CA -0.649 54.194 54.840 0.005 0.000 0.820 199 L CB 1.916 43.874 42.059 -0.168 0.000 1.334 199 L HN -0.058 nan 8.230 nan 0.000 0.427 200 S N 0.359 116.215 115.700 0.261 0.000 2.451 200 S HA 0.454 4.972 4.470 0.080 0.000 0.301 200 S C -2.023 172.767 174.600 0.317 0.000 1.116 200 S CA -1.551 56.798 58.200 0.249 0.000 1.093 200 S CB 1.572 64.853 63.200 0.135 0.000 1.017 200 S HN 0.331 nan 8.310 nan 0.000 0.482 201 P HA -0.065 nan 4.420 nan 0.000 0.221 201 P C 0.665 178.173 177.300 0.346 0.000 1.145 201 P CA 1.053 64.228 63.100 0.125 0.000 0.795 201 P CB 0.116 31.590 31.700 -0.376 0.000 0.775 202 E N -1.118 119.231 120.200 0.248 0.000 2.208 202 E HA -0.072 4.325 4.350 0.080 0.000 0.193 202 E C 0.990 177.799 176.600 0.347 0.000 0.988 202 E CA 1.595 58.104 56.400 0.182 0.000 0.828 202 E CB -0.366 29.298 29.700 -0.060 0.000 0.763 202 E HN 0.381 nan 8.360 nan 0.000 0.478 203 T N -2.682 112.049 114.554 0.295 0.000 3.170 203 T HA 0.246 4.643 4.350 0.080 0.000 0.288 203 T C 0.256 175.067 174.700 0.185 0.000 0.992 203 T CA -0.527 61.710 62.100 0.228 0.000 0.909 203 T CB 0.701 69.648 68.868 0.133 0.000 1.133 203 T HN -0.206 nan 8.240 nan 0.000 0.530 204 S N 1.879 117.723 115.700 0.241 0.000 2.451 204 S HA 0.725 5.242 4.470 0.080 0.000 0.301 204 S C -0.964 173.607 174.600 -0.049 0.000 1.116 204 S CA -0.750 57.442 58.200 -0.013 0.000 1.093 204 S CB 1.626 64.754 63.200 -0.119 0.000 1.017 204 S HN 0.483 nan 8.310 nan 0.000 0.482 205 L N 4.062 125.111 121.223 -0.290 0.000 2.305 205 L HA 0.656 5.044 4.340 0.080 0.000 0.284 205 L C -1.636 174.916 176.870 -0.530 0.000 1.013 205 L CA -0.305 54.365 54.840 -0.284 0.000 0.819 205 L CB 0.260 42.203 42.059 -0.195 0.000 1.227 205 L HN 0.496 nan 8.230 nan 0.000 0.417 206 F N 5.643 125.350 119.950 -0.404 0.000 2.404 206 F HA 0.522 5.096 4.527 0.079 0.000 0.339 206 F C 0.143 175.798 175.800 -0.242 0.000 1.105 206 F CA -0.275 57.467 58.000 -0.431 0.000 1.087 206 F CB 1.186 39.698 39.000 -0.812 0.000 1.143 206 F HN 0.266 nan 8.300 nan 0.000 0.491 207 I N 5.165 125.734 120.570 -0.002 0.000 2.382 207 I HA 0.251 4.469 4.170 0.080 0.000 0.285 207 I C -0.830 175.318 176.117 0.052 0.000 1.007 207 I CA -0.517 60.783 61.300 0.001 0.000 1.142 207 I CB 0.917 38.858 38.000 -0.099 0.000 1.289 207 I HN 0.300 nan 8.210 nan 0.000 0.453 208 I N 5.936 126.582 120.570 0.127 0.000 2.281 208 I HA 0.342 4.560 4.170 0.080 0.000 0.293 208 I C 0.690 176.884 176.117 0.128 0.000 1.085 208 I CA -0.327 61.023 61.300 0.082 0.000 1.257 208 I CB 0.565 38.596 38.000 0.052 0.000 1.430 208 I HN 0.516 nan 8.210 nan 0.000 0.489 209 A N 4.951 127.798 122.820 0.045 0.000 2.253 209 A HA 0.633 5.000 4.320 0.080 0.000 0.316 209 A C 0.186 177.813 177.584 0.072 0.000 1.327 209 A CA -0.337 51.749 52.037 0.081 0.000 0.917 209 A CB 0.655 19.672 19.000 0.028 0.000 1.162 209 A HN 0.641 nan 8.150 nan 0.000 0.535 210 S N 2.112 117.927 115.700 0.192 0.000 2.599 210 S HA 0.228 4.746 4.470 0.080 0.000 0.269 210 S C 0.579 175.329 174.600 0.250 0.000 1.135 210 S CA -0.487 57.799 58.200 0.144 0.000 1.027 210 S CB 0.906 64.055 63.200 -0.085 0.000 1.129 210 S HN 0.803 nan 8.310 nan 0.000 0.458 211 K N 2.201 122.748 120.400 0.245 0.000 2.020 211 K HA -0.136 4.232 4.320 0.080 0.000 0.212 211 K C 1.815 178.372 176.600 -0.072 0.000 1.050 211 K CA 2.582 58.892 56.287 0.039 0.000 0.929 211 K CB -0.412 32.161 32.500 0.121 0.000 0.714 211 K HN 0.777 nan 8.250 nan 0.000 0.443 212 T N -2.707 111.856 114.554 0.015 0.000 3.014 212 T HA -0.040 4.358 4.350 0.080 0.000 0.263 212 T C 0.958 175.730 174.700 0.119 0.000 1.078 212 T CA 0.549 62.661 62.100 0.021 0.000 1.135 212 T CB -0.338 68.538 68.868 0.014 0.000 0.895 212 T HN 0.365 nan 8.240 nan 0.000 0.480 213 F N 2.187 122.093 119.950 -0.073 0.000 3.084 213 F HA -0.290 4.284 4.527 0.079 0.000 0.286 213 F C 1.059 176.823 175.800 -0.060 0.000 0.855 213 F CA 1.044 58.996 58.000 -0.080 0.000 1.091 213 F CB -1.614 37.333 39.000 -0.089 0.000 1.177 213 F HN 0.529 nan 8.300 nan 0.000 0.542 214 T N -5.167 109.373 114.554 -0.023 0.000 3.041 214 T HA 0.175 4.572 4.350 0.080 0.000 0.276 214 T C 0.553 175.218 174.700 -0.059 0.000 0.948 214 T CA 0.523 62.607 62.100 -0.026 0.000 0.885 214 T CB 0.153 69.033 68.868 0.020 0.000 1.175 214 T HN 0.089 nan 8.240 nan 0.000 0.529 215 T N 3.115 117.617 114.554 -0.086 0.000 2.871 215 T HA 0.075 4.473 4.350 0.080 0.000 0.296 215 T C 1.235 175.885 174.700 -0.084 0.000 0.998 215 T CA 0.056 62.113 62.100 -0.072 0.000 1.162 215 T CB 1.400 70.223 68.868 -0.075 0.000 0.947 215 T HN 0.395 nan 8.240 nan 0.000 0.536 216 Q N 2.422 122.192 119.800 -0.049 0.000 2.061 216 Q HA -0.201 4.187 4.340 0.080 0.000 0.204 216 Q C 1.777 177.747 176.000 -0.050 0.000 0.984 216 Q CA 1.854 57.632 55.803 -0.041 0.000 0.846 216 Q CB 0.054 28.781 28.738 -0.018 0.000 0.902 216 Q HN 0.732 nan 8.270 nan 0.000 0.421 217 E N -0.495 119.679 120.200 -0.044 0.000 2.058 217 E HA -0.158 4.240 4.350 0.080 0.000 0.194 217 E C 2.004 178.565 176.600 -0.065 0.000 0.997 217 E CA 1.969 58.347 56.400 -0.037 0.000 0.801 217 E CB -0.196 29.492 29.700 -0.019 0.000 0.746 217 E HN 0.324 nan 8.360 nan 0.000 0.450 218 T N 0.876 115.367 114.554 -0.105 0.000 2.737 218 T HA -0.065 4.333 4.350 0.080 0.000 0.265 218 T C 1.709 176.265 174.700 -0.240 0.000 1.038 218 T CA 0.771 62.772 62.100 -0.166 0.000 1.144 218 T CB -0.063 68.683 68.868 -0.202 0.000 0.866 218 T HN 0.031 nan 8.240 nan 0.000 0.434 219 I N 1.799 122.216 120.570 -0.256 0.000 2.315 219 I HA -0.093 4.125 4.170 0.080 0.000 0.248 219 I C 2.570 178.626 176.117 -0.101 0.000 1.117 219 I CA 1.359 62.500 61.300 -0.266 0.000 1.404 219 I CB -1.805 36.067 38.000 -0.213 0.000 1.071 219 I HN 0.259 nan 8.210 nan 0.000 0.419 220 T N 1.338 115.854 114.554 -0.063 0.000 2.708 220 T HA -0.122 4.276 4.350 0.080 0.000 0.266 220 T C 1.793 176.485 174.700 -0.014 0.000 1.037 220 T CA 1.278 63.368 62.100 -0.017 0.000 1.146 220 T CB -0.223 68.638 68.868 -0.013 0.000 0.865 220 T HN 0.256 nan 8.240 nan 0.000 0.435 221 N N 1.397 120.073 118.700 -0.040 0.000 2.104 221 N HA -0.041 4.747 4.740 0.080 0.000 0.190 221 N C 2.131 177.621 175.510 -0.033 0.000 1.024 221 N CA 1.399 54.425 53.050 -0.041 0.000 0.853 221 N CB -0.536 37.919 38.487 -0.054 0.000 1.008 221 N HN 0.428 nan 8.380 nan 0.000 0.424 222 A N 1.329 124.118 122.820 -0.051 0.000 1.902 222 A HA -0.140 4.227 4.320 0.080 0.000 0.217 222 A C 2.090 179.814 177.584 0.232 0.000 1.181 222 A CA 1.373 53.421 52.037 0.018 0.000 0.623 222 A CB -0.470 18.340 19.000 -0.317 0.000 0.818 222 A HN 0.353 nan 8.150 nan 0.000 0.443 223 E N -0.922 119.409 120.200 0.218 0.000 2.106 223 E HA -0.118 4.280 4.350 0.080 0.000 0.192 223 E C 2.046 178.696 176.600 0.083 0.000 0.984 223 E CA 1.476 57.990 56.400 0.191 0.000 0.806 223 E CB -0.298 29.489 29.700 0.146 0.000 0.750 223 E HN 0.586 nan 8.360 nan 0.000 0.458 224 T N 0.955 115.542 114.554 0.055 0.000 2.746 224 T HA -0.162 4.236 4.350 0.080 0.000 0.267 224 T C 2.007 176.740 174.700 0.055 0.000 1.039 224 T CA 1.268 63.391 62.100 0.040 0.000 1.142 224 T CB -0.210 68.661 68.868 0.005 0.000 0.866 224 T HN 0.249 nan 8.240 nan 0.000 0.444 225 A N 1.415 124.229 122.820 -0.009 0.000 1.902 225 A HA -0.117 4.251 4.320 0.080 0.000 0.217 225 A C 2.210 179.905 177.584 0.186 0.000 1.181 225 A CA 2.018 53.990 52.037 -0.109 0.000 0.623 225 A CB -0.518 18.142 19.000 -0.566 0.000 0.818 225 A HN 0.482 nan 8.150 nan 0.000 0.443 226 K N -0.254 120.233 120.400 0.146 0.000 2.057 226 K HA -0.182 4.186 4.320 0.080 0.000 0.206 226 K C 2.085 178.745 176.600 0.100 0.000 1.050 226 K CA 1.587 57.874 56.287 -0.001 0.000 0.935 226 K CB -0.162 32.124 32.500 -0.358 0.000 0.715 226 K HN 0.631 nan 8.250 nan 0.000 0.439 227 E N -0.451 119.799 120.200 0.085 0.000 2.051 227 E HA -0.239 4.159 4.350 0.080 0.000 0.192 227 E C 1.784 178.467 176.600 0.137 0.000 0.991 227 E CA 1.456 57.900 56.400 0.072 0.000 0.799 227 E CB -0.274 29.461 29.700 0.059 0.000 0.748 227 E HN 0.518 nan 8.360 nan 0.000 0.449 228 W N 0.496 121.806 121.300 0.018 0.000 2.335 228 W HA -0.255 4.453 4.660 0.081 0.000 0.311 228 W C 1.942 178.496 176.519 0.059 0.000 1.213 228 W CA 1.912 59.277 57.345 0.033 0.000 1.274 228 W CB -0.632 28.856 29.460 0.046 0.000 1.148 228 W HN 0.189 nan 8.180 nan 0.000 0.498 229 F N 0.819 120.845 119.950 0.127 0.000 2.102 229 F HA -0.185 4.390 4.527 0.080 0.000 0.298 229 F C 2.031 177.681 175.800 -0.250 0.000 1.105 229 F CA 2.232 60.174 58.000 -0.097 0.000 1.239 229 F CB -0.766 38.395 39.000 0.268 0.000 0.991 229 F HN -0.154 nan 8.300 nan 0.000 0.474 230 L N -0.182 120.914 121.223 -0.212 0.000 2.291 230 L HA -0.124 4.264 4.340 0.080 0.000 0.214 230 L C 2.244 178.910 176.870 -0.340 0.000 1.120 230 L CA 1.025 55.663 54.840 -0.336 0.000 0.799 230 L CB -0.607 41.375 42.059 -0.128 0.000 0.925 230 L HN 0.128 nan 8.230 nan 0.000 0.446 231 E N 0.249 120.287 120.200 -0.271 0.000 2.160 231 E HA -0.218 4.180 4.350 0.080 0.000 0.195 231 E C 2.124 178.538 176.600 -0.310 0.000 0.991 231 E CA 1.504 57.762 56.400 -0.237 0.000 0.810 231 E CB 0.027 29.622 29.700 -0.176 0.000 0.742 231 E HN 0.472 nan 8.360 nan 0.000 0.466 232 A N -0.036 122.502 122.820 -0.470 0.000 1.887 232 A HA 0.246 4.614 4.320 0.080 0.000 0.212 232 A C 2.240 179.529 177.584 -0.492 0.000 1.198 232 A CA 1.097 52.869 52.037 -0.442 0.000 0.628 232 A CB -0.513 18.185 19.000 -0.502 0.000 0.847 232 A HN 0.298 nan 8.150 nan 0.000 0.449 233 A N -0.782 121.471 122.820 -0.945 0.000 1.930 233 A HA 0.121 4.489 4.320 0.080 0.000 0.215 233 A C 1.225 178.477 177.584 -0.553 0.000 1.176 233 A CA 1.338 52.660 52.037 -1.191 0.000 0.632 233 A CB -0.368 17.401 19.000 -2.052 0.000 0.819 233 A HN 0.487 nan 8.150 nan 0.000 0.445 234 K N -0.631 119.508 120.400 -0.436 0.000 3.069 234 K HA -0.192 4.176 4.320 0.080 0.000 0.267 234 K C -0.839 175.658 176.600 -0.173 0.000 1.082 234 K CA 0.969 57.112 56.287 -0.240 0.000 0.782 234 K CB -1.474 30.925 32.500 -0.169 0.000 1.230 234 K HN 0.588 nan 8.250 nan 0.000 0.488 235 D N -1.262 119.026 120.400 -0.186 0.000 2.613 235 D HA 0.211 4.899 4.640 0.080 0.000 0.230 235 D C -2.255 174.023 176.300 -0.037 0.000 1.365 235 D CA -2.005 51.942 54.000 -0.089 0.000 0.976 235 D CB 1.738 42.504 40.800 -0.058 0.000 1.415 235 D HN -0.287 nan 8.370 nan 0.000 0.589 236 P HA -0.095 nan 4.420 nan 0.000 0.220 236 P C 1.300 178.627 177.300 0.044 0.000 1.148 236 P CA 0.968 64.065 63.100 -0.004 0.000 0.803 236 P CB 0.230 31.909 31.700 -0.035 0.000 0.782 237 S N -0.566 115.164 115.700 0.051 0.000 2.447 237 S HA -0.045 4.473 4.470 0.080 0.000 0.233 237 S C 2.001 176.693 174.600 0.154 0.000 1.006 237 S CA 0.903 59.151 58.200 0.079 0.000 0.957 237 S CB -1.200 62.034 63.200 0.058 0.000 0.773 237 S HN 0.119 nan 8.310 nan 0.000 0.507 238 A N 1.335 124.281 122.820 0.209 0.000 2.066 238 A HA 0.181 4.549 4.320 0.080 0.000 0.218 238 A C 2.239 180.134 177.584 0.520 0.000 1.157 238 A CA 1.077 53.348 52.037 0.390 0.000 0.670 238 A CB -0.867 18.326 19.000 0.321 0.000 0.804 238 A HN 0.441 nan 8.150 nan 0.000 0.453 239 V N -0.033 120.102 119.914 0.369 0.000 2.392 239 V HA -0.302 3.866 4.120 0.080 0.000 0.249 239 V C 2.962 179.243 176.094 0.312 0.000 1.059 239 V CA 1.882 64.320 62.300 0.231 0.000 1.051 239 V CB -1.135 30.693 31.823 0.008 0.000 0.658 239 V HN 0.603 nan 8.190 nan 0.000 0.455 240 A N -0.534 122.442 122.820 0.261 0.000 2.125 240 A HA -0.185 4.183 4.320 0.080 0.000 0.219 240 A C 2.173 179.977 177.584 0.367 0.000 1.156 240 A CA 1.524 53.722 52.037 0.268 0.000 0.671 240 A CB -0.344 18.759 19.000 0.172 0.000 0.794 240 A HN 0.603 nan 8.150 nan 0.000 0.459 241 K N -1.555 119.064 120.400 0.366 0.000 2.393 241 K HA 0.104 4.472 4.320 0.080 0.000 0.193 241 K C 0.642 177.396 176.600 0.256 0.000 1.026 241 K CA 0.549 57.036 56.287 0.334 0.000 1.064 241 K CB 0.140 32.732 32.500 0.153 0.000 0.833 241 K HN 0.601 nan 8.250 nan 0.000 0.521 242 H N -1.638 117.653 119.070 0.369 0.000 3.535 242 H HA 0.199 4.802 4.556 0.079 0.000 0.260 242 H C -0.674 174.634 175.328 -0.032 0.000 1.173 242 H CA -0.005 56.121 56.048 0.131 0.000 1.168 242 H CB 0.779 30.415 29.762 -0.211 0.000 1.568 242 H HN -0.051 nan 8.280 nan 0.000 0.602 243 F N 1.865 121.950 119.950 0.224 0.000 2.539 243 F HA 0.365 4.938 4.527 0.077 0.000 0.318 243 F C 0.114 176.026 175.800 0.187 0.000 1.135 243 F CA -1.167 56.969 58.000 0.227 0.000 0.915 243 F CB 2.085 41.221 39.000 0.226 0.000 1.176 243 F HN -0.236 nan 8.300 nan 0.000 0.440 244 V N 0.326 120.399 119.914 0.265 0.000 3.046 244 V HA 1.025 5.192 4.120 0.080 0.000 0.316 244 V C -0.884 175.335 176.094 0.209 0.000 1.104 244 V CA -1.058 61.348 62.300 0.176 0.000 1.006 244 V CB 1.598 33.429 31.823 0.015 0.000 1.058 244 V HN 0.914 nan 8.190 nan 0.000 0.440 245 A N 2.743 125.675 122.820 0.187 0.000 2.386 245 A HA 0.900 5.267 4.320 0.080 0.000 0.311 245 A C -0.967 176.732 177.584 0.191 0.000 1.068 245 A CA -0.777 51.373 52.037 0.189 0.000 0.743 245 A CB 1.494 20.501 19.000 0.012 0.000 1.258 245 A HN 1.078 nan 8.150 nan 0.000 0.429 246 L N 1.834 123.188 121.223 0.219 0.000 2.318 246 L HA 0.746 5.134 4.340 0.080 0.000 0.277 246 L C 0.077 177.166 176.870 0.366 0.000 1.008 246 L CA -0.263 54.728 54.840 0.252 0.000 0.846 246 L CB 1.211 43.357 42.059 0.145 0.000 1.220 246 L HN 0.652 nan 8.230 nan 0.000 0.423 247 S N 0.026 115.842 115.700 0.193 0.000 2.611 247 S HA 0.444 4.961 4.470 0.080 0.000 0.268 247 S C 0.417 174.669 174.600 -0.581 0.000 1.156 247 S CA 0.195 58.323 58.200 -0.120 0.000 0.817 247 S CB 1.898 65.028 63.200 -0.117 0.000 1.122 247 S HN 0.714 nan 8.310 nan 0.000 0.466 248 T N -0.584 113.558 114.554 -0.687 0.000 3.023 248 T HA 0.304 4.702 4.350 0.080 0.000 0.253 248 T C 0.222 174.713 174.700 -0.348 0.000 1.038 248 T CA 0.023 61.750 62.100 -0.621 0.000 0.962 248 T CB -0.237 68.240 68.868 -0.653 0.000 1.018 248 T HN 0.312 nan 8.240 nan 0.000 0.521 249 N N 1.722 120.258 118.700 -0.274 0.000 2.955 249 N HA 0.267 5.055 4.740 0.080 0.000 0.242 249 N C 0.755 176.128 175.510 -0.229 0.000 1.123 249 N CA -0.049 52.889 53.050 -0.187 0.000 0.949 249 N CB 1.038 39.473 38.487 -0.087 0.000 1.214 249 N HN 0.168 nan 8.380 nan 0.000 0.504 250 T N 0.656 115.091 114.554 -0.199 0.000 2.720 250 T HA -0.153 4.245 4.350 0.080 0.000 0.268 250 T C 1.828 176.436 174.700 -0.154 0.000 1.037 250 T CA 1.729 63.716 62.100 -0.188 0.000 1.144 250 T CB 0.028 68.814 68.868 -0.136 0.000 0.864 250 T HN 0.565 nan 8.240 nan 0.000 0.444 251 A N 1.731 124.489 122.820 -0.103 0.000 1.902 251 A HA -0.122 4.245 4.320 0.080 0.000 0.217 251 A C 2.331 179.887 177.584 -0.047 0.000 1.181 251 A CA 1.283 53.283 52.037 -0.061 0.000 0.623 251 A CB -0.296 18.684 19.000 -0.033 0.000 0.818 251 A HN 0.220 nan 8.150 nan 0.000 0.443 252 K N -0.349 120.022 120.400 -0.049 0.000 2.155 252 K HA 0.028 4.395 4.320 0.080 0.000 0.203 252 K C 1.982 178.565 176.600 -0.028 0.000 1.052 252 K CA 1.008 57.320 56.287 0.041 0.000 0.948 252 K CB -0.552 32.036 32.500 0.147 0.000 0.728 252 K HN 0.353 nan 8.250 nan 0.000 0.448 253 V N 1.618 121.292 119.914 -0.400 0.000 2.295 253 V HA -0.240 3.927 4.120 0.080 0.000 0.246 253 V C 2.525 178.537 176.094 -0.137 0.000 1.049 253 V CA 1.704 63.632 62.300 -0.620 0.000 1.024 253 V CB -0.350 31.040 31.823 -0.722 0.000 0.648 253 V HN 0.331 nan 8.190 nan 0.000 0.447 254 K N -0.091 120.249 120.400 -0.100 0.000 2.032 254 K HA -0.253 4.115 4.320 0.080 0.000 0.209 254 K C 2.270 178.881 176.600 0.018 0.000 1.048 254 K CA 1.958 58.225 56.287 -0.033 0.000 0.927 254 K CB -0.191 32.283 32.500 -0.044 0.000 0.712 254 K HN 0.514 nan 8.250 nan 0.000 0.441 255 E N -0.446 119.781 120.200 0.045 0.000 2.110 255 E HA -0.213 4.184 4.350 0.080 0.000 0.193 255 E C 1.769 178.439 176.600 0.117 0.000 0.988 255 E CA 1.078 57.521 56.400 0.071 0.000 0.804 255 E CB -0.121 29.630 29.700 0.086 0.000 0.745 255 E HN 0.382 nan 8.360 nan 0.000 0.458 256 F N -0.202 119.784 119.950 0.060 0.000 2.293 256 F HA -0.007 4.570 4.527 0.084 0.000 0.300 256 F C 1.270 177.074 175.800 0.007 0.000 1.086 256 F CA 1.564 59.616 58.000 0.086 0.000 1.375 256 F CB 0.390 39.563 39.000 0.288 0.000 1.045 256 F HN 0.148 nan 8.300 nan 0.000 0.516 257 G N 1.101 109.893 108.800 -0.013 0.000 2.145 257 G HA2 -0.176 3.831 3.960 0.080 0.000 0.145 257 G HA3 -0.176 3.831 3.960 0.080 0.000 0.145 257 G C -0.098 174.790 174.900 -0.019 0.000 1.017 257 G CA -0.102 44.930 45.100 -0.113 0.000 0.682 257 G HN 0.300 nan 8.290 nan 0.000 0.504 258 I N 1.089 121.721 120.570 0.103 0.000 2.353 258 I HA 0.281 4.499 4.170 0.080 0.000 0.293 258 I C 0.198 176.340 176.117 0.042 0.000 0.992 258 I CA -0.815 60.558 61.300 0.122 0.000 1.268 258 I CB 1.118 39.244 38.000 0.209 0.000 1.387 258 I HN -0.046 nan 8.210 nan 0.000 0.478 259 D N 8.019 128.449 120.400 0.051 0.000 2.525 259 D HA 0.003 4.691 4.640 0.080 0.000 0.235 259 D C -1.533 174.750 176.300 -0.029 0.000 1.137 259 D CA -1.028 52.983 54.000 0.018 0.000 0.868 259 D CB 1.031 41.861 40.800 0.049 0.000 1.180 259 D HN 0.245 nan 8.370 nan 0.000 0.465 260 P HA -0.103 nan 4.420 nan 0.000 0.220 260 P C 0.947 178.171 177.300 -0.127 0.000 1.148 260 P CA 0.978 64.023 63.100 -0.092 0.000 0.803 260 P CB 0.230 31.887 31.700 -0.072 0.000 0.782 261 Q N -1.152 118.591 119.800 -0.095 0.000 2.437 261 Q HA -0.048 4.340 4.340 0.080 0.000 0.210 261 Q C 0.702 176.582 176.000 -0.199 0.000 0.972 261 Q CA 0.694 56.425 55.803 -0.121 0.000 0.903 261 Q CB -0.352 28.363 28.738 -0.038 0.000 0.967 261 Q HN 0.244 nan 8.270 nan 0.000 0.486 262 N N -0.287 118.323 118.700 -0.150 0.000 2.235 262 N HA 0.112 4.900 4.740 0.080 0.000 0.209 262 N C -0.551 174.825 175.510 -0.224 0.000 1.122 262 N CA 0.166 53.119 53.050 -0.162 0.000 0.845 262 N CB 0.465 38.979 38.487 0.046 0.000 1.004 262 N HN 0.210 nan 8.380 nan 0.000 0.499 263 M N 0.645 120.045 119.600 -0.332 0.000 2.205 263 M HA 0.358 4.886 4.480 0.080 0.000 0.344 263 M C -1.385 174.659 176.300 -0.427 0.000 1.085 263 M CA -0.607 54.538 55.300 -0.258 0.000 1.001 263 M CB 0.631 33.103 32.600 -0.213 0.000 1.626 263 M HN -0.180 nan 8.290 nan 0.000 0.442 264 F N 3.362 123.230 119.950 -0.137 0.000 2.361 264 F HA 0.370 4.943 4.527 0.078 0.000 0.364 264 F C 0.374 176.115 175.800 -0.098 0.000 1.117 264 F CA -0.558 57.378 58.000 -0.107 0.000 1.071 264 F CB 0.799 39.735 39.000 -0.106 0.000 1.188 264 F HN 0.548 nan 8.300 nan 0.000 0.464 265 E N 4.415 124.571 120.200 -0.073 0.000 2.331 265 E HA 0.451 4.849 4.350 0.080 0.000 0.272 265 E C -0.865 175.397 176.600 -0.564 0.000 1.036 265 E CA -0.349 55.858 56.400 -0.322 0.000 0.864 265 E CB 0.950 30.420 29.700 -0.382 0.000 1.035 265 E HN 0.517 nan 8.360 nan 0.000 0.408 266 F N 1.287 120.656 119.950 -0.968 0.000 2.876 266 F HA 0.743 5.314 4.527 0.074 0.000 0.358 266 F C -0.838 174.079 175.800 -1.472 0.000 1.209 266 F CA -1.082 56.044 58.000 -1.456 0.000 1.051 266 F CB 1.057 39.726 39.000 -0.551 0.000 1.474 266 F HN 0.285 nan 8.300 nan 0.000 0.521 267 W N 0.825 121.867 121.300 -0.430 0.000 2.975 267 W HA 0.188 4.895 4.660 0.079 0.000 0.342 267 W C 0.004 176.124 176.519 -0.665 0.000 1.168 267 W CA -0.354 56.537 57.345 -0.757 0.000 1.141 267 W CB 1.302 29.936 29.460 -1.377 0.000 1.445 267 W HN 0.704 nan 8.180 nan 0.000 0.560 268 D N -0.559 119.661 120.400 -0.299 0.000 2.263 268 D HA -0.206 4.482 4.640 0.080 0.000 0.208 268 D C 1.475 177.795 176.300 0.033 0.000 0.971 268 D CA 1.280 55.214 54.000 -0.110 0.000 0.867 268 D CB -0.576 40.217 40.800 -0.012 0.000 0.929 268 D HN 0.539 nan 8.370 nan 0.000 0.492 269 W N 0.650 122.070 121.300 0.200 0.000 3.292 269 W HA 0.343 5.052 4.660 0.082 0.000 0.263 269 W C -0.572 176.065 176.519 0.197 0.000 1.318 269 W CA -0.635 56.793 57.345 0.139 0.000 1.663 269 W CB -0.423 29.074 29.460 0.062 0.000 1.114 269 W HN -0.258 nan 8.180 nan 0.000 0.706 270 V N 2.729 122.835 119.914 0.320 0.000 2.320 270 V HA 0.407 4.574 4.120 0.080 0.000 0.265 270 V C 1.067 177.391 176.094 0.382 0.000 1.048 270 V CA -0.649 61.909 62.300 0.430 0.000 0.865 270 V CB 0.135 32.229 31.823 0.452 0.000 1.043 270 V HN 0.141 nan 8.190 nan 0.000 0.474 271 G N 3.282 112.325 108.800 0.406 0.000 2.432 271 G HA2 0.356 4.363 3.960 0.080 0.000 0.239 271 G HA3 0.356 4.363 3.960 0.080 0.000 0.239 271 G C 1.133 176.222 174.900 0.316 0.000 1.291 271 G CA 0.204 45.534 45.100 0.383 0.000 0.863 271 G HN 0.852 nan 8.290 nan 0.000 0.560 272 G N 1.820 110.739 108.800 0.197 0.000 2.446 272 G HA2 -0.263 3.745 3.960 0.080 0.000 0.217 272 G HA3 -0.263 3.745 3.960 0.080 0.000 0.217 272 G C 1.674 176.575 174.900 0.001 0.000 1.168 272 G CA 0.889 46.051 45.100 0.102 0.000 0.771 272 G HN 0.797 nan 8.290 nan 0.000 0.551 273 R N -0.899 119.552 120.500 -0.081 0.000 2.323 273 R HA 0.132 4.520 4.340 0.080 0.000 0.198 273 R C 0.356 176.359 176.300 -0.494 0.000 0.988 273 R CA 0.539 56.432 56.100 -0.346 0.000 1.041 273 R CB -0.323 29.690 30.300 -0.478 0.000 0.926 273 R HN 0.462 nan 8.270 nan 0.000 0.476 274 Y N 0.403 120.726 120.300 0.039 0.000 2.715 274 Y HA 0.190 4.785 4.550 0.075 0.000 0.255 274 Y C 1.265 177.314 175.900 0.248 0.000 1.139 274 Y CA -0.342 57.822 58.100 0.106 0.000 1.151 274 Y CB 1.297 39.683 38.460 -0.125 0.000 1.201 274 Y HN 0.214 nan 8.280 nan 0.000 0.556 275 S N -0.722 115.081 115.700 0.171 0.000 2.524 275 S HA -0.022 4.495 4.470 0.080 0.000 0.215 275 S C 1.618 176.164 174.600 -0.089 0.000 0.986 275 S CA 0.036 58.271 58.200 0.059 0.000 0.911 275 S CB -0.503 62.631 63.200 -0.110 0.000 0.805 275 S HN 0.445 nan 8.310 nan 0.000 0.501 276 L N -1.393 119.679 121.223 -0.252 0.000 2.265 276 L HA 0.285 4.672 4.340 0.080 0.000 0.215 276 L C 1.797 178.524 176.870 -0.238 0.000 1.117 276 L CA 0.956 55.572 54.840 -0.373 0.000 0.782 276 L CB -1.513 40.189 42.059 -0.594 0.000 0.914 276 L HN 0.366 nan 8.230 nan 0.000 0.441 277 W N 0.795 122.176 121.300 0.136 0.000 2.800 277 W HA 0.199 4.905 4.660 0.077 0.000 0.249 277 W C 1.873 178.556 176.519 0.273 0.000 1.294 277 W CA 0.371 57.810 57.345 0.157 0.000 1.402 277 W CB -0.701 28.828 29.460 0.115 0.000 1.126 277 W HN 0.358 nan 8.180 nan 0.000 0.652 278 S N 0.396 116.303 115.700 0.345 0.000 2.566 278 S HA 0.626 5.143 4.470 0.080 0.000 0.277 278 S C 1.669 176.347 174.600 0.130 0.000 1.150 278 S CA -0.099 58.251 58.200 0.250 0.000 1.032 278 S CB 0.504 63.719 63.200 0.025 0.000 1.157 278 S HN 0.043 nan 8.310 nan 0.000 0.507 279 A N 0.271 123.106 122.820 0.026 0.000 2.042 279 A HA -0.058 4.310 4.320 0.080 0.000 0.222 279 A C 2.056 179.522 177.584 -0.197 0.000 1.167 279 A CA 1.440 53.456 52.037 -0.035 0.000 0.649 279 A CB -1.173 17.878 19.000 0.086 0.000 0.809 279 A HN 0.728 nan 8.150 nan 0.000 0.457 280 I N -0.124 120.235 120.570 -0.353 0.000 2.530 280 I HA -0.193 4.025 4.170 0.080 0.000 0.257 280 I C 2.311 178.302 176.117 -0.210 0.000 1.179 280 I CA 1.450 62.562 61.300 -0.314 0.000 1.440 280 I CB -1.597 36.148 38.000 -0.425 0.000 1.087 280 I HN 0.386 nan 8.210 nan 0.000 0.440 281 G N 0.323 109.012 108.800 -0.185 0.000 2.956 281 G HA2 -0.063 3.945 3.960 0.080 0.000 0.207 281 G HA3 -0.063 3.945 3.960 0.080 0.000 0.207 281 G C 1.574 176.188 174.900 -0.477 0.000 1.162 281 G CA -0.162 44.795 45.100 -0.238 0.000 0.796 281 G HN 0.268 nan 8.290 nan 0.000 0.527 282 L N 1.996 122.981 121.223 -0.397 0.000 2.042 282 L HA -0.148 4.239 4.340 0.080 0.000 0.210 282 L C 3.038 179.725 176.870 -0.304 0.000 1.076 282 L CA 2.588 57.174 54.840 -0.423 0.000 0.749 282 L CB -0.563 41.194 42.059 -0.503 0.000 0.893 282 L HN 0.310 nan 8.230 nan 0.000 0.432 283 S N -1.067 114.503 115.700 -0.217 0.000 2.399 283 S HA -0.174 4.344 4.470 0.080 0.000 0.231 283 S C 2.025 176.584 174.600 -0.068 0.000 1.022 283 S CA 1.390 59.501 58.200 -0.148 0.000 0.983 283 S CB -0.984 62.125 63.200 -0.151 0.000 0.803 283 S HN 0.530 nan 8.310 nan 0.000 0.480 284 I N 2.478 122.995 120.570 -0.088 0.000 2.142 284 I HA -0.153 4.064 4.170 0.080 0.000 0.240 284 I C 3.134 179.230 176.117 -0.035 0.000 1.078 284 I CA 1.303 62.592 61.300 -0.018 0.000 1.343 284 I CB -0.798 37.201 38.000 -0.002 0.000 1.046 284 I HN 0.416 nan 8.210 nan 0.000 0.405 285 A N 0.807 123.476 122.820 -0.251 0.000 1.933 285 A HA -0.156 4.212 4.320 0.080 0.000 0.218 285 A C 2.319 179.892 177.584 -0.018 0.000 1.175 285 A CA 1.473 53.423 52.037 -0.144 0.000 0.628 285 A CB -0.877 17.952 19.000 -0.286 0.000 0.814 285 A HN 0.391 nan 8.150 nan 0.000 0.444 286 L N -1.868 119.317 121.223 -0.063 0.000 2.056 286 L HA -0.182 4.206 4.340 0.080 0.000 0.207 286 L C 2.658 179.544 176.870 0.026 0.000 1.078 286 L CA 1.696 56.505 54.840 -0.052 0.000 0.749 286 L CB -0.492 41.503 42.059 -0.108 0.000 0.901 286 L HN 0.578 nan 8.230 nan 0.000 0.433 287 H N -0.403 118.636 119.070 -0.053 0.000 2.333 287 H HA -0.087 4.517 4.556 0.080 0.000 0.302 287 H C 1.818 177.163 175.328 0.028 0.000 1.075 287 H CA 1.898 57.934 56.048 -0.021 0.000 1.348 287 H CB 0.202 29.956 29.762 -0.012 0.000 1.393 287 H HN 0.172 nan 8.280 nan 0.000 0.509 288 V N -3.155 116.791 119.914 0.054 0.000 3.660 288 V HA 0.491 4.658 4.120 0.080 0.000 0.276 288 V C 0.870 177.086 176.094 0.203 0.000 1.317 288 V CA 0.476 62.827 62.300 0.085 0.000 1.097 288 V CB -0.217 31.673 31.823 0.112 0.000 0.863 288 V HN 0.676 nan 8.190 nan 0.000 0.438 289 G N -0.118 108.756 108.800 0.125 0.000 2.712 289 G HA2 -0.199 3.809 3.960 0.080 0.000 0.686 289 G HA3 -0.199 3.809 3.960 0.080 0.000 0.686 289 G C -0.439 174.557 174.900 0.159 0.000 1.181 289 G CA -0.062 45.107 45.100 0.114 0.000 0.762 289 G HN 0.378 nan 8.290 nan 0.000 0.641 290 F N 0.997 120.974 119.950 0.044 0.000 2.171 290 F HA 0.010 4.584 4.527 0.078 0.000 0.300 290 F C 2.250 178.128 175.800 0.130 0.000 1.090 290 F CA 2.383 60.452 58.000 0.115 0.000 1.293 290 F CB 0.075 39.130 39.000 0.091 0.000 1.013 290 F HN 0.529 nan 8.300 nan 0.000 0.486 291 D N -0.771 119.672 120.400 0.072 0.000 2.123 291 D HA -0.208 4.479 4.640 0.080 0.000 0.196 291 D C 2.022 178.244 176.300 -0.131 0.000 0.992 291 D CA 1.903 55.862 54.000 -0.068 0.000 0.833 291 D CB -0.557 40.161 40.800 -0.137 0.000 0.954 291 D HN 0.476 nan 8.370 nan 0.000 0.455 292 H N -1.553 117.499 119.070 -0.028 0.000 2.423 292 H HA -0.029 4.575 4.556 0.079 0.000 0.297 292 H C 1.694 176.974 175.328 -0.079 0.000 1.075 292 H CA 0.589 56.586 56.048 -0.085 0.000 1.342 292 H CB -0.006 29.698 29.762 -0.096 0.000 1.395 292 H HN 0.067 nan 8.280 nan 0.000 0.530 293 F N 1.946 121.822 119.950 -0.123 0.000 2.134 293 F HA -0.155 4.418 4.527 0.078 0.000 0.299 293 F C 2.078 177.721 175.800 -0.260 0.000 1.097 293 F CA 1.405 59.276 58.000 -0.214 0.000 1.264 293 F CB -0.107 38.709 39.000 -0.307 0.000 1.001 293 F HN 0.094 nan 8.300 nan 0.000 0.479 294 E N -0.324 119.628 120.200 -0.413 0.000 2.118 294 E HA -0.277 4.121 4.350 0.080 0.000 0.195 294 E C 2.146 178.634 176.600 -0.187 0.000 0.992 294 E CA 1.541 57.726 56.400 -0.359 0.000 0.804 294 E CB -0.222 29.329 29.700 -0.249 0.000 0.741 294 E HN 0.609 nan 8.360 nan 0.000 0.458 295 Q N 0.331 120.069 119.800 -0.104 0.000 2.079 295 Q HA -0.162 4.225 4.340 0.080 0.000 0.200 295 Q C 2.317 178.302 176.000 -0.026 0.000 0.974 295 Q CA 0.878 56.683 55.803 0.003 0.000 0.840 295 Q CB -0.123 28.635 28.738 0.032 0.000 0.898 295 Q HN 0.190 nan 8.270 nan 0.000 0.430 296 L N 0.664 121.823 121.223 -0.108 0.000 2.012 296 L HA -0.211 4.177 4.340 0.080 0.000 0.210 296 L C 1.949 178.796 176.870 -0.039 0.000 1.073 296 L CA 1.647 56.431 54.840 -0.094 0.000 0.748 296 L CB -0.352 41.627 42.059 -0.134 0.000 0.891 296 L HN 0.208 nan 8.230 nan 0.000 0.431 297 L N -1.202 119.920 121.223 -0.167 0.000 2.042 297 L HA -0.225 4.163 4.340 0.080 0.000 0.210 297 L C 2.506 179.322 176.870 -0.090 0.000 1.076 297 L CA 1.479 56.253 54.840 -0.110 0.000 0.749 297 L CB -0.812 41.112 42.059 -0.226 0.000 0.893 297 L HN 0.258 nan 8.230 nan 0.000 0.432 298 S N 0.049 115.711 115.700 -0.063 0.000 2.382 298 S HA -0.111 4.407 4.470 0.080 0.000 0.228 298 S C 2.038 176.542 174.600 -0.160 0.000 1.027 298 S CA 1.159 59.391 58.200 0.053 0.000 0.991 298 S CB -0.531 62.793 63.200 0.206 0.000 0.823 298 S HN 0.616 nan 8.310 nan 0.000 0.469 299 G N 1.424 109.816 108.800 -0.680 0.000 2.418 299 G HA2 -0.063 3.945 3.960 0.080 0.000 0.217 299 G HA3 -0.063 3.945 3.960 0.080 0.000 0.217 299 G C 1.576 176.215 174.900 -0.435 0.000 1.158 299 G CA 0.873 45.183 45.100 -1.317 0.000 0.771 299 G HN 0.568 nan 8.290 nan 0.000 0.545 300 A N 0.426 123.098 122.820 -0.247 0.000 1.902 300 A HA -0.135 4.232 4.320 0.080 0.000 0.217 300 A C 2.120 179.649 177.584 -0.092 0.000 1.181 300 A CA 2.165 54.056 52.037 -0.243 0.000 0.623 300 A CB -0.824 17.748 19.000 -0.713 0.000 0.818 300 A HN 0.523 nan 8.150 nan 0.000 0.443 301 H N -2.253 116.739 119.070 -0.129 0.000 2.352 301 H HA -0.209 4.394 4.556 0.079 0.000 0.299 301 H C 1.744 177.121 175.328 0.082 0.000 1.097 301 H CA 2.126 58.163 56.048 -0.019 0.000 1.311 301 H CB -0.458 29.305 29.762 0.001 0.000 1.377 301 H HN 0.687 nan 8.280 nan 0.000 0.504 302 W N 0.181 121.430 121.300 -0.084 0.000 2.335 302 W HA -0.279 4.428 4.660 0.079 0.000 0.311 302 W C 2.375 178.884 176.519 -0.017 0.000 1.213 302 W CA 2.027 59.352 57.345 -0.033 0.000 1.274 302 W CB -0.335 29.193 29.460 0.114 0.000 1.148 302 W HN 0.300 nan 8.180 nan 0.000 0.498 303 M N 0.951 120.746 119.600 0.326 0.000 2.229 303 M HA -0.166 4.362 4.480 0.080 0.000 0.264 303 M C 1.384 177.806 176.300 0.203 0.000 1.063 303 M CA 2.024 57.497 55.300 0.289 0.000 1.114 303 M CB -0.843 31.927 32.600 0.283 0.000 1.387 303 M HN -0.122 nan 8.290 nan 0.000 0.420 304 D N -0.290 120.211 120.400 0.168 0.000 2.104 304 D HA -0.183 4.504 4.640 0.080 0.000 0.194 304 D C 2.003 178.321 176.300 0.030 0.000 0.994 304 D CA 1.195 55.368 54.000 0.288 0.000 0.830 304 D CB -0.319 40.635 40.800 0.258 0.000 0.959 304 D HN 0.424 nan 8.370 nan 0.000 0.452 305 Q N -0.233 119.423 119.800 -0.240 0.000 2.119 305 Q HA -0.152 4.236 4.340 0.080 0.000 0.201 305 Q C 2.077 177.833 176.000 -0.406 0.000 0.972 305 Q CA 1.003 56.571 55.803 -0.391 0.000 0.847 305 Q CB -0.561 27.872 28.738 -0.508 0.000 0.903 305 Q HN 0.562 nan 8.270 nan 0.000 0.433 306 H N 0.092 118.841 119.070 -0.535 0.000 2.321 306 H HA -0.157 4.446 4.556 0.079 0.000 0.300 306 H C 1.712 176.927 175.328 -0.188 0.000 1.087 306 H CA 1.747 57.524 56.048 -0.452 0.000 1.319 306 H CB -0.329 29.136 29.762 -0.494 0.000 1.379 306 H HN 0.170 nan 8.280 nan 0.000 0.501 307 F N 0.312 120.105 119.950 -0.262 0.000 2.134 307 F HA -0.128 4.447 4.527 0.079 0.000 0.299 307 F C 2.140 177.665 175.800 -0.457 0.000 1.097 307 F CA 1.246 59.060 58.000 -0.309 0.000 1.264 307 F CB -0.833 37.998 39.000 -0.282 0.000 1.001 307 F HN 0.329 nan 8.300 nan 0.000 0.479 308 L N 0.387 121.197 121.223 -0.688 0.000 2.109 308 L HA -0.098 4.289 4.340 0.080 0.000 0.207 308 L C 1.879 178.372 176.870 -0.629 0.000 1.086 308 L CA 1.778 56.065 54.840 -0.922 0.000 0.760 308 L CB -0.574 40.878 42.059 -1.011 0.000 0.910 308 L HN -0.069 nan 8.230 nan 0.000 0.437 309 K N -1.547 118.557 120.400 -0.493 0.000 2.380 309 K HA 0.282 4.649 4.320 0.080 0.000 0.198 309 K C 0.222 176.621 176.600 -0.335 0.000 1.070 309 K CA 0.130 56.190 56.287 -0.378 0.000 1.040 309 K CB 0.319 32.626 32.500 -0.321 0.000 0.903 309 K HN 0.190 nan 8.250 nan 0.000 0.549 310 T N 4.138 118.452 114.554 -0.399 0.000 2.806 310 T HA 0.286 4.684 4.350 0.080 0.000 0.290 310 T C -2.621 171.921 174.700 -0.264 0.000 0.966 310 T CA -1.505 60.384 62.100 -0.352 0.000 1.060 310 T CB 1.590 70.116 68.868 -0.569 0.000 0.927 310 T HN -0.114 nan 8.240 nan 0.000 0.485 311 P HA 0.077 nan 4.420 nan 0.000 0.265 311 P C 1.068 178.292 177.300 -0.126 0.000 1.187 311 P CA -0.026 62.988 63.100 -0.144 0.000 0.766 311 P CB 0.443 32.078 31.700 -0.108 0.000 0.820 312 L N 2.423 123.581 121.223 -0.109 0.000 2.081 312 L HA -0.226 4.161 4.340 0.080 0.000 0.212 312 L C 2.262 179.092 176.870 -0.067 0.000 1.080 312 L CA 1.704 56.496 54.840 -0.080 0.000 0.754 312 L CB -0.852 41.165 42.059 -0.071 0.000 0.893 312 L HN 0.550 nan 8.230 nan 0.000 0.433 313 E N 0.481 120.639 120.200 -0.070 0.000 2.338 313 E HA -0.199 4.199 4.350 0.080 0.000 0.197 313 E C 0.895 177.475 176.600 -0.034 0.000 1.007 313 E CA 1.030 57.393 56.400 -0.061 0.000 0.849 313 E CB -0.055 29.606 29.700 -0.065 0.000 0.774 313 E HN 0.454 nan 8.360 nan 0.000 0.506 314 K N 0.729 121.113 120.400 -0.027 0.000 2.536 314 K HA 0.164 4.532 4.320 0.080 0.000 0.203 314 K C -0.041 176.596 176.600 0.061 0.000 1.063 314 K CA -0.297 56.005 56.287 0.025 0.000 1.063 314 K CB 0.407 32.915 32.500 0.015 0.000 0.843 314 K HN -0.037 nan 8.250 nan 0.000 0.521 315 N N 1.377 120.087 118.700 0.017 0.000 2.457 315 N HA 0.197 4.984 4.740 0.080 0.000 0.250 315 N C 0.634 176.250 175.510 0.177 0.000 0.982 315 N CA 0.110 53.178 53.050 0.031 0.000 0.941 315 N CB 1.620 40.077 38.487 -0.050 0.000 1.120 315 N HN 0.060 nan 8.380 nan 0.000 0.505 316 A N 6.734 129.815 122.820 0.434 0.000 1.851 316 A HA -0.058 4.310 4.320 0.080 0.000 0.216 316 A C -0.577 177.045 177.584 0.064 0.000 1.195 316 A CA 1.327 53.483 52.037 0.198 0.000 0.622 316 A CB -1.251 17.834 19.000 0.143 0.000 0.831 316 A HN 0.629 nan 8.150 nan 0.000 0.444 317 P HA -0.083 nan 4.420 nan 0.000 0.218 317 P C 1.609 178.888 177.300 -0.035 0.000 1.149 317 P CA 1.404 64.472 63.100 -0.053 0.000 0.817 317 P CB -0.259 31.349 31.700 -0.153 0.000 0.785 318 V N 0.409 120.351 119.914 0.046 0.000 2.307 318 V HA -0.209 3.958 4.120 0.080 0.000 0.245 318 V C 2.800 178.867 176.094 -0.045 0.000 1.045 318 V CA 1.550 63.876 62.300 0.043 0.000 1.024 318 V CB -1.230 30.645 31.823 0.088 0.000 0.651 318 V HN 0.013 nan 8.190 nan 0.000 0.449 319 L N -0.748 120.422 121.223 -0.089 0.000 2.046 319 L HA -0.173 4.214 4.340 0.080 0.000 0.208 319 L C 2.445 179.212 176.870 -0.172 0.000 1.077 319 L CA 1.465 56.181 54.840 -0.206 0.000 0.747 319 L CB -0.580 41.243 42.059 -0.393 0.000 0.896 319 L HN 0.305 nan 8.230 nan 0.000 0.432 320 L N -0.262 120.893 121.223 -0.113 0.000 2.042 320 L HA -0.220 4.168 4.340 0.080 0.000 0.210 320 L C 2.913 179.770 176.870 -0.021 0.000 1.076 320 L CA 1.242 56.055 54.840 -0.044 0.000 0.749 320 L CB -0.766 41.248 42.059 -0.075 0.000 0.893 320 L HN 0.256 nan 8.230 nan 0.000 0.432 321 A N 0.153 122.939 122.820 -0.057 0.000 1.902 321 A HA -0.164 4.204 4.320 0.080 0.000 0.217 321 A C 2.249 179.790 177.584 -0.072 0.000 1.181 321 A CA 1.438 53.429 52.037 -0.077 0.000 0.623 321 A CB -0.679 18.262 19.000 -0.097 0.000 0.818 321 A HN 0.355 nan 8.150 nan 0.000 0.443 322 L N -0.753 120.429 121.223 -0.068 0.000 2.056 322 L HA -0.162 4.226 4.340 0.080 0.000 0.207 322 L C 2.550 179.423 176.870 0.005 0.000 1.078 322 L CA 0.938 55.745 54.840 -0.055 0.000 0.749 322 L CB -0.553 41.453 42.059 -0.089 0.000 0.901 322 L HN 0.365 nan 8.230 nan 0.000 0.433 323 L N -0.420 120.809 121.223 0.010 0.000 2.042 323 L HA -0.158 4.230 4.340 0.080 0.000 0.210 323 L C 2.684 179.672 176.870 0.196 0.000 1.076 323 L CA 1.468 56.356 54.840 0.080 0.000 0.749 323 L CB -1.158 41.003 42.059 0.169 0.000 0.893 323 L HN 0.311 nan 8.230 nan 0.000 0.432 324 G N 0.237 109.171 108.800 0.223 0.000 2.418 324 G HA2 -0.220 3.787 3.960 0.080 0.000 0.217 324 G HA3 -0.220 3.787 3.960 0.080 0.000 0.217 324 G C 1.530 176.605 174.900 0.292 0.000 1.158 324 G CA 0.528 45.801 45.100 0.290 0.000 0.771 324 G HN 0.166 nan 8.290 nan 0.000 0.545 325 I N -0.087 120.592 120.570 0.181 0.000 2.208 325 I HA -0.163 4.055 4.170 0.080 0.000 0.245 325 I C 2.433 178.746 176.117 0.326 0.000 1.097 325 I CA 0.929 62.364 61.300 0.224 0.000 1.363 325 I CB -1.103 36.934 38.000 0.062 0.000 1.051 325 I HN 0.485 nan 8.210 nan 0.000 0.413 326 W N 1.411 122.729 121.300 0.031 0.000 2.318 326 W HA -0.317 4.390 4.660 0.079 0.000 0.313 326 W C 2.518 179.096 176.519 0.098 0.000 1.221 326 W CA 1.501 58.833 57.345 -0.022 0.000 1.266 326 W CB -0.437 28.891 29.460 -0.220 0.000 1.150 326 W HN 0.098 nan 8.180 nan 0.000 0.496 327 Y N 0.276 120.768 120.300 0.321 0.000 2.314 327 Y HA -0.114 4.483 4.550 0.079 0.000 0.293 327 Y C 2.439 178.457 175.900 0.197 0.000 1.129 327 Y CA 1.339 59.561 58.100 0.204 0.000 1.201 327 Y CB -1.072 37.504 38.460 0.193 0.000 0.999 327 Y HN -0.087 nan 8.280 nan 0.000 0.541 328 I N -0.235 120.560 120.570 0.376 0.000 2.235 328 I HA -0.243 3.975 4.170 0.080 0.000 0.241 328 I C 1.307 177.573 176.117 0.247 0.000 1.085 328 I CA 1.540 63.032 61.300 0.320 0.000 1.378 328 I CB -0.245 38.006 38.000 0.418 0.000 1.076 328 I HN 0.146 nan 8.210 nan 0.000 0.415 329 N N -1.089 117.780 118.700 0.282 0.000 2.392 329 N HA 0.010 4.798 4.740 0.080 0.000 0.177 329 N C 1.402 176.998 175.510 0.144 0.000 1.066 329 N CA 0.392 53.613 53.050 0.285 0.000 0.895 329 N CB 0.299 39.046 38.487 0.432 0.000 0.988 329 N HN 0.305 nan 8.380 nan 0.000 0.457 330 C N -1.229 118.014 119.300 -0.096 0.000 2.406 330 C HA 0.203 4.710 4.460 0.080 0.000 0.343 330 C C 1.854 176.322 174.990 -0.869 0.000 1.397 330 C CA -0.190 58.442 59.018 -0.643 0.000 2.069 330 C CB -0.874 26.247 27.740 -1.032 0.000 2.374 330 C HN 0.407 nan 8.230 nan 0.000 0.545 331 Y N 1.371 121.382 120.300 -0.483 0.000 2.475 331 Y HA 0.229 4.826 4.550 0.079 0.000 0.289 331 Y C 2.133 178.019 175.900 -0.022 0.000 1.121 331 Y CA 1.282 59.289 58.100 -0.154 0.000 1.257 331 Y CB -0.327 38.149 38.460 0.027 0.000 1.026 331 Y HN 0.463 nan 8.280 nan 0.000 0.555 332 G N -0.245 108.633 108.800 0.130 0.000 2.160 332 G HA2 -0.296 3.712 3.960 0.080 0.000 0.244 332 G HA3 -0.296 3.712 3.960 0.080 0.000 0.244 332 G C -0.228 174.754 174.900 0.137 0.000 1.022 332 G CA -0.062 45.109 45.100 0.117 0.000 0.741 332 G HN 0.299 nan 8.290 nan 0.000 0.508 333 C N 0.622 120.033 119.300 0.184 0.000 2.627 333 C HA 0.323 4.830 4.460 0.080 0.000 0.404 333 C C 1.853 176.933 174.990 0.150 0.000 1.340 333 C CA -0.153 58.959 59.018 0.157 0.000 1.758 333 C CB 0.373 28.211 27.740 0.163 0.000 2.501 333 C HN 0.633 nan 8.230 nan 0.000 0.588 334 E N 0.741 121.008 120.200 0.111 0.000 2.208 334 E HA -0.087 4.310 4.350 0.080 0.000 0.193 334 E C 1.177 177.860 176.600 0.138 0.000 0.988 334 E CA 1.067 57.524 56.400 0.095 0.000 0.828 334 E CB 0.255 29.984 29.700 0.048 0.000 0.763 334 E HN 0.899 nan 8.360 nan 0.000 0.478 335 T N -2.300 112.366 114.554 0.185 0.000 2.926 335 T HA 0.439 4.837 4.350 0.080 0.000 0.289 335 T C -1.076 173.824 174.700 0.334 0.000 1.054 335 T CA -0.906 61.367 62.100 0.288 0.000 1.015 335 T CB 2.160 71.254 68.868 0.377 0.000 1.167 335 T HN 0.062 nan 8.240 nan 0.000 0.526 336 H N -0.161 119.044 119.070 0.226 0.000 2.934 336 H HA 0.650 5.253 4.556 0.080 0.000 0.340 336 H C -0.853 174.397 175.328 -0.130 0.000 1.008 336 H CA -0.223 55.876 56.048 0.085 0.000 1.317 336 H CB 1.242 31.075 29.762 0.118 0.000 1.670 336 H HN 1.067 nan 8.280 nan 0.000 0.516 337 A N 5.736 128.160 122.820 -0.660 0.000 2.290 337 A HA 0.550 4.917 4.320 0.080 0.000 0.310 337 A C -0.947 176.268 177.584 -0.615 0.000 1.202 337 A CA -0.693 50.775 52.037 -0.948 0.000 0.837 337 A CB 0.393 18.706 19.000 -1.145 0.000 1.139 337 A HN 0.692 nan 8.150 nan 0.000 0.509 338 L N 3.248 124.230 121.223 -0.402 0.000 2.298 338 L HA 0.436 4.824 4.340 0.080 0.000 0.284 338 L C -0.861 175.950 176.870 -0.098 0.000 1.013 338 L CA -0.120 54.644 54.840 -0.128 0.000 0.824 338 L CB 1.158 43.242 42.059 0.042 0.000 1.221 338 L HN 0.609 nan 8.230 nan 0.000 0.418 339 L N 5.878 127.045 121.223 -0.094 0.000 2.457 339 L HA 0.376 4.764 4.340 0.080 0.000 0.252 339 L C -2.356 174.611 176.870 0.162 0.000 1.132 339 L CA -1.567 53.227 54.840 -0.075 0.000 0.938 339 L CB 1.180 42.984 42.059 -0.424 0.000 1.246 339 L HN 0.335 nan 8.230 nan 0.000 0.476 340 P HA 0.060 nan 4.420 nan 0.000 0.282 340 P C -0.872 176.608 177.300 0.300 0.000 1.262 340 P CA -0.185 63.082 63.100 0.278 0.000 0.773 340 P CB 0.653 32.447 31.700 0.156 0.000 0.879 341 Y N 2.558 122.975 120.300 0.195 0.000 2.735 341 Y HA 0.254 4.852 4.550 0.079 0.000 0.354 341 Y C 0.663 176.633 175.900 0.117 0.000 1.288 341 Y CA 0.326 58.529 58.100 0.173 0.000 1.836 341 Y CB -0.249 38.365 38.460 0.257 0.000 1.920 341 Y HN 0.344 nan 8.280 nan 0.000 0.438 342 D N 0.788 121.285 120.400 0.161 0.000 2.688 342 D HA 0.003 4.691 4.640 0.080 0.000 0.210 342 D C 0.368 176.735 176.300 0.112 0.000 1.333 342 D CA -0.145 53.948 54.000 0.154 0.000 0.920 342 D CB 1.430 42.358 40.800 0.213 0.000 1.554 342 D HN 0.230 nan 8.370 nan 0.000 0.579 343 Q N 2.628 122.439 119.800 0.018 0.000 2.124 343 Q HA -0.132 4.256 4.340 0.080 0.000 0.202 343 Q C 1.165 177.205 176.000 0.067 0.000 0.977 343 Q CA 1.740 57.516 55.803 -0.045 0.000 0.850 343 Q CB -0.181 28.432 28.738 -0.209 0.000 0.901 343 Q HN 0.689 nan 8.270 nan 0.000 0.429 344 Y N -0.916 119.468 120.300 0.141 0.000 2.274 344 Y HA -0.134 4.463 4.550 0.079 0.000 0.290 344 Y C 1.518 177.551 175.900 0.223 0.000 1.145 344 Y CA 0.628 58.838 58.100 0.183 0.000 1.203 344 Y CB 0.024 38.569 38.460 0.142 0.000 0.984 344 Y HN 0.129 nan 8.280 nan 0.000 0.533 345 M N 0.395 120.191 119.600 0.328 0.000 2.654 345 M HA -0.018 4.509 4.480 0.080 0.000 0.217 345 M C 1.224 177.667 176.300 0.237 0.000 1.183 345 M CA 0.335 55.779 55.300 0.241 0.000 0.991 345 M CB -0.480 32.212 32.600 0.153 0.000 1.749 345 M HN 0.469 nan 8.290 nan 0.000 0.475 346 H N -1.293 117.858 119.070 0.135 0.000 2.518 346 H HA 0.022 4.627 4.556 0.081 0.000 0.289 346 H C 1.457 176.849 175.328 0.107 0.000 1.051 346 H CA 0.832 56.940 56.048 0.101 0.000 1.280 346 H CB 0.099 29.895 29.762 0.056 0.000 1.380 346 H HN 0.119 nan 8.280 nan 0.000 0.566 347 R N -0.438 119.877 120.500 -0.308 0.000 2.472 347 R HA 0.100 4.488 4.340 0.080 0.000 0.279 347 R C 0.825 177.109 176.300 -0.027 0.000 0.953 347 R CA -0.215 55.748 56.100 -0.230 0.000 1.088 347 R CB -0.802 29.262 30.300 -0.394 0.000 1.197 347 R HN 0.362 nan 8.270 nan 0.000 0.536 348 F N 1.832 121.753 119.950 -0.048 0.000 2.102 348 F HA -0.153 4.424 4.527 0.084 0.000 0.298 348 F C 2.124 177.986 175.800 0.104 0.000 1.105 348 F CA 1.734 59.756 58.000 0.037 0.000 1.239 348 F CB -0.032 39.023 39.000 0.091 0.000 0.991 348 F HN 0.094 nan 8.300 nan 0.000 0.474 349 A N 0.320 123.256 122.820 0.195 0.000 1.902 349 A HA -0.103 4.265 4.320 0.080 0.000 0.217 349 A C 2.387 179.973 177.584 0.004 0.000 1.181 349 A CA 1.858 53.948 52.037 0.088 0.000 0.623 349 A CB -1.592 17.468 19.000 0.100 0.000 0.818 349 A HN 0.495 nan 8.150 nan 0.000 0.443 350 A N -1.592 121.225 122.820 -0.006 0.000 1.933 350 A HA -0.122 4.245 4.320 0.080 0.000 0.218 350 A C 2.128 179.633 177.584 -0.132 0.000 1.175 350 A CA 1.691 53.699 52.037 -0.049 0.000 0.628 350 A CB -0.806 18.165 19.000 -0.048 0.000 0.814 350 A HN 0.751 nan 8.150 nan 0.000 0.444 351 Y N -0.812 119.298 120.300 -0.317 0.000 2.145 351 Y HA -0.201 4.399 4.550 0.084 0.000 0.286 351 Y C 1.824 177.365 175.900 -0.600 0.000 1.145 351 Y CA 2.027 59.823 58.100 -0.507 0.000 1.148 351 Y CB -0.391 37.662 38.460 -0.678 0.000 0.981 351 Y HN 0.284 nan 8.280 nan 0.000 0.507 352 F N 0.040 119.763 119.950 -0.378 0.000 2.615 352 F HA -0.061 4.514 4.527 0.080 0.000 0.297 352 F C 2.548 178.183 175.800 -0.276 0.000 1.124 352 F CA 0.915 58.672 58.000 -0.405 0.000 1.451 352 F CB -0.276 38.459 39.000 -0.443 0.000 1.103 352 F HN 0.130 nan 8.300 nan 0.000 0.569 353 Q N 0.760 120.515 119.800 -0.075 0.000 2.061 353 Q HA -0.313 4.075 4.340 0.080 0.000 0.204 353 Q C 2.269 178.196 176.000 -0.123 0.000 0.984 353 Q CA 2.131 57.906 55.803 -0.048 0.000 0.846 353 Q CB -0.160 28.563 28.738 -0.025 0.000 0.902 353 Q HN 0.535 nan 8.270 nan 0.000 0.421 354 Q N -0.856 118.794 119.800 -0.249 0.000 1.990 354 Q HA -0.123 4.264 4.340 0.080 0.000 0.200 354 Q C 2.017 177.812 176.000 -0.341 0.000 0.980 354 Q CA 1.670 57.291 55.803 -0.303 0.000 0.832 354 Q CB -0.513 27.987 28.738 -0.396 0.000 0.897 354 Q HN 0.484 nan 8.270 nan 0.000 0.427 355 G N 0.835 109.320 108.800 -0.525 0.000 2.469 355 G HA2 -0.326 3.682 3.960 0.080 0.000 0.219 355 G HA3 -0.326 3.682 3.960 0.080 0.000 0.219 355 G C 1.252 176.070 174.900 -0.137 0.000 1.150 355 G CA 1.140 45.963 45.100 -0.462 0.000 0.763 355 G HN 0.456 nan 8.290 nan 0.000 0.561 356 D N 0.199 120.595 120.400 -0.006 0.000 2.106 356 D HA 0.004 4.692 4.640 0.080 0.000 0.203 356 D C 2.763 179.077 176.300 0.022 0.000 0.977 356 D CA 0.722 54.757 54.000 0.057 0.000 0.844 356 D CB -0.184 40.666 40.800 0.083 0.000 1.002 356 D HN 0.290 nan 8.370 nan 0.000 0.461 357 M N 0.363 119.959 119.600 -0.008 0.000 2.175 357 M HA -0.086 4.442 4.480 0.080 0.000 0.264 357 M C 2.187 178.463 176.300 -0.040 0.000 1.063 357 M CA 1.052 56.345 55.300 -0.011 0.000 1.119 357 M CB -0.154 32.438 32.600 -0.013 0.000 1.377 357 M HN 0.034 nan 8.290 nan 0.000 0.415 358 E N -0.110 120.044 120.200 -0.077 0.000 2.152 358 E HA -0.111 4.286 4.350 0.080 0.000 0.192 358 E C 1.817 178.374 176.600 -0.071 0.000 0.983 358 E CA 1.004 57.351 56.400 -0.088 0.000 0.818 358 E CB 0.270 29.895 29.700 -0.125 0.000 0.758 358 E HN 0.391 nan 8.360 nan 0.000 0.467 359 S N 0.870 116.536 115.700 -0.055 0.000 2.345 359 S HA -0.027 4.490 4.470 0.080 0.000 0.219 359 S C 1.336 175.918 174.600 -0.030 0.000 1.031 359 S CA 0.910 59.083 58.200 -0.046 0.000 0.984 359 S CB 0.005 63.202 63.200 -0.004 0.000 0.874 359 S HN 0.262 nan 8.310 nan 0.000 0.451 360 N N 0.599 119.317 118.700 0.030 0.000 2.187 360 N HA 0.178 4.966 4.740 0.080 0.000 0.212 360 N C 0.404 175.920 175.510 0.010 0.000 1.152 360 N CA 0.028 53.134 53.050 0.093 0.000 0.872 360 N CB 0.501 39.165 38.487 0.295 0.000 1.025 360 N HN 0.296 nan 8.380 nan 0.000 0.514 361 G N 1.193 109.980 108.800 -0.022 0.000 3.008 361 G HA2 0.139 4.147 3.960 0.080 0.000 0.272 361 G HA3 0.139 4.147 3.960 0.080 0.000 0.272 361 G C 0.148 175.003 174.900 -0.075 0.000 0.764 361 G CA 0.036 45.104 45.100 -0.053 0.000 2.029 361 G HN -0.127 nan 8.290 nan 0.000 0.587 362 K N 0.599 120.952 120.400 -0.079 0.000 2.482 362 K HA 0.301 4.669 4.320 0.080 0.000 0.257 362 K C -0.494 176.083 176.600 -0.038 0.000 0.969 362 K CA -0.942 55.291 56.287 -0.090 0.000 0.842 362 K CB 2.014 34.500 32.500 -0.023 0.000 1.359 362 K HN 0.491 nan 8.250 nan 0.000 0.441 363 Y N -1.202 119.075 120.300 -0.039 0.000 2.666 363 Y HA 0.422 5.028 4.550 0.092 0.000 0.260 363 Y C -0.120 175.754 175.900 -0.042 0.000 1.089 363 Y CA -0.693 57.359 58.100 -0.080 0.000 1.246 363 Y CB 0.836 39.236 38.460 -0.099 0.000 1.353 363 Y HN 0.128 nan 8.280 nan 0.000 0.558 364 I N 3.163 123.849 120.570 0.192 0.000 2.404 364 I HA 0.280 4.498 4.170 0.080 0.000 0.293 364 I C 0.544 176.767 176.117 0.176 0.000 0.992 364 I CA -0.646 60.766 61.300 0.187 0.000 1.149 364 I CB 1.672 39.772 38.000 0.166 0.000 1.315 364 I HN 0.291 nan 8.210 nan 0.000 0.446 365 T N 1.796 116.447 114.554 0.163 0.000 2.862 365 T HA 0.285 4.683 4.350 0.080 0.000 0.276 365 T C 1.099 175.910 174.700 0.185 0.000 0.974 365 T CA -0.601 61.608 62.100 0.182 0.000 0.966 365 T CB 1.605 70.557 68.868 0.140 0.000 1.072 365 T HN 0.645 nan 8.240 nan 0.000 0.538 366 K N 0.121 120.599 120.400 0.130 0.000 2.152 366 K HA -0.132 4.235 4.320 0.080 0.000 0.206 366 K C 2.250 178.789 176.600 -0.102 0.000 1.048 366 K CA 1.626 57.830 56.287 -0.139 0.000 0.933 366 K CB -0.454 31.854 32.500 -0.320 0.000 0.721 366 K HN 0.716 nan 8.250 nan 0.000 0.447 367 S N -1.393 114.299 115.700 -0.014 0.000 2.562 367 S HA 0.088 4.606 4.470 0.080 0.000 0.221 367 S C 1.313 175.928 174.600 0.025 0.000 0.975 367 S CA 0.591 58.789 58.200 -0.003 0.000 0.918 367 S CB 0.257 63.464 63.200 0.011 0.000 0.772 367 S HN 0.525 nan 8.310 nan 0.000 0.531 368 G N 0.545 109.379 108.800 0.056 0.000 2.175 368 G HA2 -0.093 3.915 3.960 0.080 0.000 0.244 368 G HA3 -0.093 3.915 3.960 0.080 0.000 0.244 368 G C 0.226 175.165 174.900 0.066 0.000 0.982 368 G CA -0.083 45.059 45.100 0.069 0.000 0.641 368 G HN 1.296 nan 8.290 nan 0.000 0.527 369 A N 0.412 123.269 122.820 0.061 0.000 2.388 369 A HA 0.669 5.037 4.320 0.080 0.000 0.257 369 A C 0.853 178.471 177.584 0.056 0.000 1.095 369 A CA -0.046 52.021 52.037 0.050 0.000 0.791 369 A CB 0.369 19.396 19.000 0.045 0.000 1.029 369 A HN 0.498 nan 8.150 nan 0.000 0.489 370 R N 1.947 122.464 120.500 0.028 0.000 2.401 370 R HA 0.275 4.662 4.340 0.080 0.000 0.299 370 R C 0.108 176.370 176.300 -0.063 0.000 1.064 370 R CA -0.070 56.028 56.100 -0.003 0.000 1.000 370 R CB 0.264 30.518 30.300 -0.076 0.000 0.973 370 R HN 0.748 nan 8.270 nan 0.000 0.438 371 V N 1.855 121.699 119.914 -0.116 0.000 2.788 371 V HA -0.005 4.163 4.120 0.080 0.000 0.307 371 V C 0.448 176.362 176.094 -0.300 0.000 1.069 371 V CA -0.128 61.977 62.300 -0.325 0.000 1.173 371 V CB 0.863 32.298 31.823 -0.647 0.000 0.925 371 V HN 0.850 nan 8.190 nan 0.000 0.492 372 D N 1.964 122.225 120.400 -0.232 0.000 2.755 372 D HA 0.247 4.935 4.640 0.080 0.000 0.257 372 D C -0.006 176.286 176.300 -0.014 0.000 1.291 372 D CA 0.004 53.948 54.000 -0.093 0.000 0.836 372 D CB -0.526 40.277 40.800 0.005 0.000 1.059 372 D HN 1.051 nan 8.370 nan 0.000 0.486 373 H N -3.715 115.318 119.070 -0.060 0.000 2.990 373 H HA 0.493 5.098 4.556 0.080 0.000 0.336 373 H C -0.695 174.544 175.328 -0.149 0.000 1.306 373 H CA -1.055 54.952 56.048 -0.069 0.000 1.118 373 H CB 0.439 30.154 29.762 -0.078 0.000 1.856 373 H HN -0.298 nan 8.280 nan 0.000 0.538 374 Q N 0.840 120.644 119.800 0.007 0.000 2.373 374 Q HA 0.278 4.666 4.340 0.080 0.000 0.255 374 Q C 0.301 176.022 176.000 -0.467 0.000 0.980 374 Q CA 0.641 56.351 55.803 -0.155 0.000 0.882 374 Q CB 1.615 30.322 28.738 -0.052 0.000 1.249 374 Q HN 0.980 nan 8.270 nan 0.000 0.438 375 T N -2.192 111.954 114.554 -0.680 0.000 2.747 375 T HA 0.524 4.921 4.350 0.080 0.000 0.236 375 T C 0.618 174.696 174.700 -1.037 0.000 1.046 375 T CA -0.216 61.044 62.100 -1.400 0.000 1.054 375 T CB -0.439 67.938 68.868 -0.819 0.000 2.287 375 T HN 0.576 nan 8.240 nan 0.000 0.523 376 G N 3.150 111.596 108.800 -0.589 0.000 2.414 376 G HA2 0.465 4.473 3.960 0.080 0.000 0.236 376 G HA3 0.465 4.473 3.960 0.080 0.000 0.236 376 G C -2.248 172.647 174.900 -0.008 0.000 1.293 376 G CA -0.704 44.344 45.100 -0.087 0.000 0.869 376 G HN 0.675 nan 8.290 nan 0.000 0.556 377 P HA 0.348 nan 4.420 nan 0.000 0.278 377 P C -0.195 177.181 177.300 0.126 0.000 1.266 377 P CA -0.735 62.446 63.100 0.135 0.000 0.807 377 P CB 1.393 33.225 31.700 0.221 0.000 1.094 378 I N 0.593 121.244 120.570 0.135 0.000 2.452 378 I HA 0.100 4.317 4.170 0.080 0.000 0.287 378 I C 0.262 176.540 176.117 0.269 0.000 1.079 378 I CA -0.305 61.080 61.300 0.142 0.000 1.387 378 I CB 0.624 38.671 38.000 0.078 0.000 1.404 378 I HN -0.029 nan 8.210 nan 0.000 0.522 379 V N 7.548 127.601 119.914 0.232 0.000 2.472 379 V HA 0.510 4.678 4.120 0.080 0.000 0.290 379 V C -0.359 175.909 176.094 0.291 0.000 1.037 379 V CA -0.333 62.117 62.300 0.249 0.000 0.908 379 V CB 1.263 33.178 31.823 0.153 0.000 0.985 379 V HN 0.825 nan 8.190 nan 0.000 0.454 380 W N 2.842 124.140 121.300 -0.003 0.000 2.959 380 W HA 0.847 5.553 4.660 0.077 0.000 0.358 380 W C -0.289 176.199 176.519 -0.051 0.000 1.228 380 W CA -0.616 56.697 57.345 -0.054 0.000 1.183 380 W CB 1.244 30.634 29.460 -0.116 0.000 1.467 380 W HN 1.060 nan 8.180 nan 0.000 0.578 381 G N 0.726 109.510 108.800 -0.026 0.000 2.353 381 G HA2 0.356 4.364 3.960 0.080 0.000 0.308 381 G HA3 0.356 4.364 3.960 0.080 0.000 0.308 381 G C -2.009 172.977 174.900 0.143 0.000 1.418 381 G CA -0.887 44.112 45.100 -0.168 0.000 0.966 381 G HN 0.551 nan 8.290 nan 0.000 0.638 382 E N -0.073 120.297 120.200 0.283 0.000 2.408 382 E HA 0.536 4.934 4.350 0.080 0.000 0.275 382 E C -2.640 174.053 176.600 0.156 0.000 0.935 382 E CA -1.438 55.122 56.400 0.266 0.000 0.775 382 E CB 2.955 32.882 29.700 0.378 0.000 1.277 382 E HN 0.387 nan 8.360 nan 0.000 0.455 383 P HA 0.085 nan 4.420 nan 0.000 0.268 383 P C 0.096 177.263 177.300 -0.221 0.000 1.205 383 P CA -0.079 63.011 63.100 -0.015 0.000 0.771 383 P CB 0.450 32.170 31.700 0.033 0.000 0.858 384 G N 0.882 109.342 108.800 -0.568 0.000 2.503 384 G HA2 0.321 4.329 3.960 0.080 0.000 0.257 384 G HA3 0.321 4.329 3.960 0.080 0.000 0.257 384 G C 1.028 175.528 174.900 -0.666 0.000 1.214 384 G CA -0.274 44.145 45.100 -1.135 0.000 0.839 384 G HN 0.539 nan 8.290 nan 0.000 0.559 385 T N -1.034 113.282 114.554 -0.396 0.000 3.081 385 T HA -0.033 4.364 4.350 0.080 0.000 0.250 385 T C 1.724 176.267 174.700 -0.261 0.000 1.100 385 T CA 0.377 62.281 62.100 -0.327 0.000 1.038 385 T CB -0.115 68.735 68.868 -0.030 0.000 0.962 385 T HN 0.392 nan 8.240 nan 0.000 0.516 386 N N 2.252 120.808 118.700 -0.241 0.000 2.132 386 N HA -0.040 4.748 4.740 0.080 0.000 0.191 386 N C 2.107 177.443 175.510 -0.290 0.000 1.015 386 N CA 1.593 54.531 53.050 -0.186 0.000 0.864 386 N CB -0.842 37.559 38.487 -0.143 0.000 1.006 386 N HN 0.586 nan 8.380 nan 0.000 0.430 387 G N 0.513 109.001 108.800 -0.520 0.000 2.442 387 G HA2 -0.298 3.710 3.960 0.080 0.000 0.219 387 G HA3 -0.298 3.710 3.960 0.080 0.000 0.219 387 G C 1.317 175.454 174.900 -1.271 0.000 1.141 387 G CA 0.591 45.087 45.100 -1.007 0.000 0.763 387 G HN 0.374 nan 8.290 nan 0.000 0.554 388 Q N -0.597 118.403 119.800 -1.333 0.000 2.234 388 Q HA -0.104 4.283 4.340 0.080 0.000 0.206 388 Q C 1.940 177.598 176.000 -0.571 0.000 0.980 388 Q CA 1.201 56.385 55.803 -1.033 0.000 0.869 388 Q CB -0.111 28.235 28.738 -0.653 0.000 0.912 388 Q HN 0.680 nan 8.270 nan 0.000 0.436 389 H N -2.101 116.764 119.070 -0.342 0.000 2.648 389 H HA 0.296 4.899 4.556 0.079 0.000 0.265 389 H C 1.378 176.628 175.328 -0.130 0.000 0.961 389 H CA 0.538 56.483 56.048 -0.172 0.000 1.185 389 H CB 0.669 30.347 29.762 -0.140 0.000 1.449 389 H HN 0.242 nan 8.280 nan 0.000 0.523 390 A N 1.207 123.957 122.820 -0.116 0.000 1.896 390 A HA 0.049 4.417 4.320 0.080 0.000 0.213 390 A C 1.391 179.038 177.584 0.106 0.000 1.306 390 A CA 0.771 52.794 52.037 -0.023 0.000 0.626 390 A CB -0.368 18.621 19.000 -0.019 0.000 0.994 390 A HN 0.295 nan 8.150 nan 0.000 0.475 391 F N -4.566 115.529 119.950 0.241 0.000 2.856 391 F HA 0.461 5.036 4.527 0.081 0.000 0.338 391 F C 1.022 177.075 175.800 0.421 0.000 1.100 391 F CA -0.936 57.246 58.000 0.304 0.000 1.150 391 F CB -0.148 39.056 39.000 0.341 0.000 1.101 391 F HN 0.066 nan 8.300 nan 0.000 0.548 392 Y N 1.740 122.108 120.300 0.113 0.000 2.421 392 Y HA -0.118 4.479 4.550 0.079 0.000 0.292 392 Y C 2.653 178.758 175.900 0.342 0.000 1.136 392 Y CA 1.190 59.449 58.100 0.264 0.000 1.255 392 Y CB -0.923 37.669 38.460 0.220 0.000 0.991 392 Y HN 0.327 nan 8.280 nan 0.000 0.552 393 Q N 0.744 120.778 119.800 0.390 0.000 2.096 393 Q HA -0.231 4.156 4.340 0.080 0.000 0.208 393 Q C 2.196 178.352 176.000 0.259 0.000 0.993 393 Q CA 2.051 58.023 55.803 0.282 0.000 0.862 393 Q CB -0.804 28.041 28.738 0.179 0.000 0.915 393 Q HN 0.607 nan 8.270 nan 0.000 0.416 394 L N -0.720 120.660 121.223 0.262 0.000 2.109 394 L HA -0.026 4.362 4.340 0.080 0.000 0.207 394 L C 2.148 179.126 176.870 0.179 0.000 1.086 394 L CA 0.986 55.942 54.840 0.193 0.000 0.760 394 L CB -0.153 42.012 42.059 0.178 0.000 0.910 394 L HN 0.350 nan 8.230 nan 0.000 0.437 395 I N -1.017 119.683 120.570 0.217 0.000 2.226 395 I HA -0.307 3.911 4.170 0.080 0.000 0.245 395 I C 2.357 178.477 176.117 0.005 0.000 1.100 395 I CA 1.078 62.424 61.300 0.076 0.000 1.374 395 I CB -0.702 37.273 38.000 -0.041 0.000 1.057 395 I HN 0.371 nan 8.210 nan 0.000 0.413 396 H N 0.475 119.641 119.070 0.161 0.000 2.372 396 H HA 0.044 4.648 4.556 0.080 0.000 0.301 396 H C 1.225 176.612 175.328 0.098 0.000 1.065 396 H CA 1.123 57.289 56.048 0.197 0.000 1.364 396 H CB 0.329 30.307 29.762 0.361 0.000 1.406 396 H HN 0.469 nan 8.280 nan 0.000 0.521 397 Q N -0.087 119.805 119.800 0.152 0.000 2.086 397 Q HA 0.213 4.600 4.340 0.080 0.000 0.220 397 Q C 0.710 176.721 176.000 0.019 0.000 0.792 397 Q CA -0.296 55.510 55.803 0.006 0.000 1.062 397 Q CB 1.956 30.621 28.738 -0.121 0.000 1.198 397 Q HN 0.212 nan 8.270 nan 0.000 0.466 398 G N 0.455 109.287 108.800 0.053 0.000 2.509 398 G HA2 0.178 4.186 3.960 0.080 0.000 0.269 398 G HA3 0.178 4.186 3.960 0.080 0.000 0.269 398 G C 0.659 175.575 174.900 0.026 0.000 1.416 398 G CA 0.186 45.310 45.100 0.040 0.000 1.052 398 G HN 0.172 nan 8.290 nan 0.000 0.542 399 T N -2.669 111.898 114.554 0.022 0.000 3.182 399 T HA 0.411 4.809 4.350 0.080 0.000 0.277 399 T C 0.237 174.950 174.700 0.023 0.000 1.013 399 T CA -0.264 61.847 62.100 0.018 0.000 0.900 399 T CB 0.183 69.058 68.868 0.012 0.000 1.098 399 T HN 0.180 nan 8.240 nan 0.000 0.543 400 K N 1.496 121.911 120.400 0.026 0.000 2.221 400 K HA 0.578 4.946 4.320 0.080 0.000 0.258 400 K C -0.728 175.888 176.600 0.026 0.000 0.944 400 K CA -0.618 55.686 56.287 0.028 0.000 0.823 400 K CB 1.976 34.492 32.500 0.026 0.000 1.113 400 K HN 0.222 nan 8.250 nan 0.000 0.431 401 M N 4.793 124.406 119.600 0.021 0.000 2.120 401 M HA 0.383 4.911 4.480 0.080 0.000 0.354 401 M C -1.224 175.064 176.300 -0.020 0.000 1.287 401 M CA -0.176 55.112 55.300 -0.020 0.000 1.103 401 M CB 0.258 32.840 32.600 -0.030 0.000 1.623 401 M HN 0.558 nan 8.290 nan 0.000 0.471 402 I N 7.889 128.429 120.570 -0.051 0.000 2.521 402 I HA 0.346 4.564 4.170 0.080 0.000 0.277 402 I C -2.265 173.772 176.117 -0.133 0.000 1.054 402 I CA -1.917 59.374 61.300 -0.015 0.000 1.117 402 I CB 1.435 39.494 38.000 0.098 0.000 1.217 402 I HN 0.472 nan 8.210 nan 0.000 0.469 403 P HA 0.054 nan 4.420 nan 0.000 0.264 403 P C -0.857 176.276 177.300 -0.279 0.000 1.193 403 P CA -0.025 62.913 63.100 -0.270 0.000 0.763 403 P CB 0.369 31.973 31.700 -0.161 0.000 0.810 404 C N 3.149 122.332 119.300 -0.195 0.000 2.455 404 C HA 0.378 4.886 4.460 0.080 0.000 0.320 404 C C -0.313 174.671 174.990 -0.010 0.000 1.226 404 C CA -0.440 58.453 59.018 -0.209 0.000 1.569 404 C CB 1.358 29.072 27.740 -0.044 0.000 2.200 404 C HN 0.498 nan 8.230 nan 0.000 0.491 405 D N 1.890 122.253 120.400 -0.061 0.000 2.329 405 D HA 0.438 5.126 4.640 0.080 0.000 0.232 405 D C -0.700 175.722 176.300 0.203 0.000 1.088 405 D CA 0.035 54.163 54.000 0.213 0.000 0.835 405 D CB 0.659 41.676 40.800 0.361 0.000 1.078 405 D HN 0.264 nan 8.370 nan 0.000 0.495 406 F N 2.063 122.096 119.950 0.138 0.000 2.410 406 F HA 0.403 4.978 4.527 0.081 0.000 0.349 406 F C 0.022 176.120 175.800 0.498 0.000 1.117 406 F CA -0.654 57.466 58.000 0.200 0.000 1.104 406 F CB 0.807 39.651 39.000 -0.260 0.000 1.122 406 F HN 0.050 nan 8.300 nan 0.000 0.483 407 L N 5.232 126.874 121.223 0.700 0.000 2.381 407 L HA 0.706 5.094 4.340 0.080 0.000 0.268 407 L C -0.818 176.217 176.870 0.274 0.000 0.997 407 L CA -0.448 54.720 54.840 0.547 0.000 0.818 407 L CB 2.314 44.647 42.059 0.456 0.000 1.310 407 L HN 0.559 nan 8.230 nan 0.000 0.416 408 I N 2.823 123.203 120.570 -0.316 0.000 2.785 408 I HA 0.451 4.668 4.170 0.080 0.000 0.293 408 I C -2.747 172.630 176.117 -1.234 0.000 1.446 408 I CA -1.632 59.283 61.300 -0.642 0.000 1.028 408 I CB 3.448 40.855 38.000 -0.988 0.000 1.349 408 I HN 0.397 nan 8.210 nan 0.000 0.438 409 P HA 0.155 nan 4.420 nan 0.000 0.284 409 P C 0.509 177.684 177.300 -0.208 0.000 1.253 409 P CA -0.171 62.588 63.100 -0.569 0.000 0.800 409 P CB 1.902 33.581 31.700 -0.034 0.000 0.961 410 V N 2.568 122.382 119.914 -0.168 0.000 2.295 410 V HA -0.182 3.986 4.120 0.080 0.000 0.246 410 V C 1.300 177.454 176.094 0.100 0.000 1.049 410 V CA 1.802 64.084 62.300 -0.030 0.000 1.024 410 V CB -0.928 30.866 31.823 -0.048 0.000 0.648 410 V HN 0.589 nan 8.190 nan 0.000 0.447 411 Q N 0.031 119.836 119.800 0.009 0.000 2.278 411 Q HA 0.367 4.754 4.340 0.080 0.000 0.257 411 Q C -0.057 175.818 176.000 -0.208 0.000 0.928 411 Q CA -0.098 55.663 55.803 -0.070 0.000 0.932 411 Q CB 1.734 30.456 28.738 -0.028 0.000 1.221 411 Q HN 0.359 nan 8.270 nan 0.000 0.434 412 T N 1.082 115.355 114.554 -0.470 0.000 2.913 412 T HA 0.049 4.447 4.350 0.080 0.000 0.287 412 T C 1.045 175.613 174.700 -0.219 0.000 1.008 412 T CA -0.417 61.402 62.100 -0.469 0.000 1.067 412 T CB 0.864 69.284 68.868 -0.746 0.000 0.996 412 T HN 0.513 nan 8.240 nan 0.000 0.513 413 Q N 1.577 121.291 119.800 -0.143 0.000 2.369 413 Q HA -0.007 4.381 4.340 0.080 0.000 0.206 413 Q C 0.012 175.690 176.000 -0.537 0.000 0.963 413 Q CA 1.122 56.756 55.803 -0.282 0.000 0.894 413 Q CB 0.088 28.703 28.738 -0.205 0.000 0.965 413 Q HN 0.652 nan 8.270 nan 0.000 0.475 414 H N 0.389 119.418 119.070 -0.068 0.000 2.448 414 H HA 0.197 4.801 4.556 0.079 0.000 0.237 414 H C -2.111 173.159 175.328 -0.096 0.000 1.391 414 H CA -1.684 54.317 56.048 -0.079 0.000 1.477 414 H CB 1.105 30.816 29.762 -0.084 0.000 1.520 414 H HN 0.028 nan 8.280 nan 0.000 0.502 415 P HA 0.064 nan 4.420 nan 0.000 0.225 415 P C 0.767 178.075 177.300 0.012 0.000 1.768 415 P CA -0.174 62.919 63.100 -0.012 0.000 0.943 415 P CB -0.815 30.866 31.700 -0.032 0.000 1.936 416 I N -3.046 117.525 120.570 0.002 0.000 3.060 416 I HA 0.223 4.441 4.170 0.080 0.000 0.285 416 I C 0.744 176.885 176.117 0.040 0.000 1.190 416 I CA -0.644 60.645 61.300 -0.018 0.000 1.363 416 I CB 0.072 37.999 38.000 -0.122 0.000 1.396 416 I HN -0.049 nan 8.210 nan 0.000 0.607 417 R N 2.205 122.733 120.500 0.046 0.000 3.416 417 R HA -0.204 4.183 4.340 0.080 0.000 0.263 417 R C -0.055 176.287 176.300 0.070 0.000 1.053 417 R CA 0.999 57.148 56.100 0.081 0.000 0.705 417 R CB -2.016 28.382 30.300 0.164 0.000 1.124 417 R HN 0.949 nan 8.270 nan 0.000 0.444 418 K N -1.822 118.605 120.400 0.045 0.000 3.016 418 K HA -0.288 4.079 4.320 0.080 0.000 0.262 418 K C 0.840 177.469 176.600 0.049 0.000 1.043 418 K CA 1.092 57.401 56.287 0.036 0.000 0.761 418 K CB -1.765 30.751 32.500 0.027 0.000 1.230 418 K HN 0.907 nan 8.250 nan 0.000 0.485 419 G N -0.103 108.739 108.800 0.070 0.000 2.157 419 G HA2 -0.344 3.664 3.960 0.080 0.000 0.248 419 G HA3 -0.344 3.664 3.960 0.080 0.000 0.248 419 G C 0.622 175.596 174.900 0.124 0.000 0.979 419 G CA 0.344 45.502 45.100 0.097 0.000 0.650 419 G HN 0.267 nan 8.290 nan 0.000 0.529 420 L N 0.547 121.843 121.223 0.122 0.000 2.012 420 L HA 0.011 4.399 4.340 0.080 0.000 0.210 420 L C 2.505 179.429 176.870 0.090 0.000 1.073 420 L CA 3.020 57.912 54.840 0.087 0.000 0.748 420 L CB -0.635 41.461 42.059 0.062 0.000 0.891 420 L HN 0.489 nan 8.230 nan 0.000 0.431 421 H N -2.027 117.073 119.070 0.049 0.000 2.321 421 H HA -0.199 4.405 4.556 0.079 0.000 0.300 421 H C 2.142 177.528 175.328 0.097 0.000 1.087 421 H CA 1.894 57.976 56.048 0.057 0.000 1.319 421 H CB -0.067 29.724 29.762 0.048 0.000 1.379 421 H HN 0.508 nan 8.280 nan 0.000 0.501 422 H N 1.119 120.271 119.070 0.136 0.000 2.423 422 H HA -0.042 4.562 4.556 0.079 0.000 0.297 422 H C 2.389 177.742 175.328 0.042 0.000 1.075 422 H CA 1.266 57.357 56.048 0.073 0.000 1.342 422 H CB 0.144 29.933 29.762 0.045 0.000 1.395 422 H HN 0.133 nan 8.280 nan 0.000 0.530 423 K N 0.283 120.712 120.400 0.049 0.000 2.032 423 K HA -0.136 4.232 4.320 0.080 0.000 0.209 423 K C 2.035 178.609 176.600 -0.044 0.000 1.048 423 K CA 1.878 58.153 56.287 -0.020 0.000 0.927 423 K CB -0.205 32.299 32.500 0.007 0.000 0.712 423 K HN 0.325 nan 8.250 nan 0.000 0.441 424 I N 1.063 121.621 120.570 -0.021 0.000 2.252 424 I HA -0.279 3.939 4.170 0.080 0.000 0.245 424 I C 2.406 178.529 176.117 0.010 0.000 1.102 424 I CA 0.504 61.794 61.300 -0.017 0.000 1.385 424 I CB -0.229 37.747 38.000 -0.040 0.000 1.064 424 I HN 0.180 nan 8.210 nan 0.000 0.414 425 L N 0.742 121.971 121.223 0.010 0.000 2.012 425 L HA -0.207 4.181 4.340 0.080 0.000 0.210 425 L C 2.341 179.231 176.870 0.034 0.000 1.073 425 L CA 1.905 56.785 54.840 0.066 0.000 0.748 425 L CB -0.470 41.621 42.059 0.052 0.000 0.891 425 L HN 0.122 nan 8.230 nan 0.000 0.431 426 L N -0.860 120.263 121.223 -0.166 0.000 2.046 426 L HA -0.202 4.185 4.340 0.080 0.000 0.208 426 L C 2.669 179.532 176.870 -0.011 0.000 1.077 426 L CA 1.269 56.015 54.840 -0.157 0.000 0.747 426 L CB -0.922 40.984 42.059 -0.255 0.000 0.896 426 L HN 0.373 nan 8.230 nan 0.000 0.432 427 A N -0.007 122.801 122.820 -0.021 0.000 1.908 427 A HA -0.232 4.136 4.320 0.080 0.000 0.218 427 A C 2.122 179.713 177.584 0.011 0.000 1.181 427 A CA 1.989 54.019 52.037 -0.012 0.000 0.627 427 A CB -0.627 18.360 19.000 -0.021 0.000 0.818 427 A HN 0.485 nan 8.150 nan 0.000 0.445 428 N N -1.308 117.433 118.700 0.068 0.000 2.142 428 N HA -0.131 4.657 4.740 0.080 0.000 0.186 428 N C 1.619 177.167 175.510 0.064 0.000 1.023 428 N CA 1.525 54.649 53.050 0.124 0.000 0.852 428 N CB -0.402 38.237 38.487 0.253 0.000 0.998 428 N HN 0.557 nan 8.380 nan 0.000 0.424 429 F N 2.248 122.063 119.950 -0.226 0.000 2.091 429 F HA -0.172 4.403 4.527 0.079 0.000 0.299 429 F C 2.114 177.690 175.800 -0.373 0.000 1.103 429 F CA 1.337 58.981 58.000 -0.594 0.000 1.228 429 F CB -0.307 38.372 39.000 -0.534 0.000 0.984 429 F HN -0.075 nan 8.300 nan 0.000 0.477 430 L N -0.198 120.956 121.223 -0.116 0.000 2.072 430 L HA -0.093 4.295 4.340 0.080 0.000 0.205 430 L C 2.832 179.538 176.870 -0.273 0.000 1.079 430 L CA 1.040 55.758 54.840 -0.203 0.000 0.752 430 L CB -1.204 40.822 42.059 -0.053 0.000 0.906 430 L HN 0.222 nan 8.230 nan 0.000 0.436 431 A N -0.756 121.957 122.820 -0.178 0.000 1.933 431 A HA -0.201 4.167 4.320 0.080 0.000 0.218 431 A C 2.288 179.770 177.584 -0.170 0.000 1.175 431 A CA 1.252 53.197 52.037 -0.153 0.000 0.628 431 A CB -0.340 18.606 19.000 -0.089 0.000 0.814 431 A HN 0.376 nan 8.150 nan 0.000 0.444 432 Q N -0.375 119.320 119.800 -0.175 0.000 2.079 432 Q HA -0.139 4.249 4.340 0.080 0.000 0.200 432 Q C 2.450 178.242 176.000 -0.347 0.000 0.974 432 Q CA 2.254 58.001 55.803 -0.092 0.000 0.840 432 Q CB -0.954 27.895 28.738 0.185 0.000 0.898 432 Q HN 0.880 nan 8.270 nan 0.000 0.430 433 T N -1.713 112.415 114.554 -0.710 0.000 2.857 433 T HA -0.113 4.285 4.350 0.080 0.000 0.266 433 T C 1.723 176.192 174.700 -0.385 0.000 1.048 433 T CA 1.272 62.956 62.100 -0.692 0.000 1.139 433 T CB -0.090 68.270 68.868 -0.847 0.000 0.874 433 T HN 0.313 nan 8.240 nan 0.000 0.455 434 E N 1.489 121.488 120.200 -0.336 0.000 2.058 434 E HA -0.135 4.263 4.350 0.080 0.000 0.194 434 E C 2.477 178.964 176.600 -0.187 0.000 0.997 434 E CA 1.172 57.416 56.400 -0.260 0.000 0.801 434 E CB -0.466 29.092 29.700 -0.237 0.000 0.746 434 E HN 0.652 nan 8.360 nan 0.000 0.450 435 A N 0.993 123.726 122.820 -0.145 0.000 1.902 435 A HA -0.156 4.212 4.320 0.080 0.000 0.217 435 A C 2.225 179.820 177.584 0.018 0.000 1.181 435 A CA 1.173 53.163 52.037 -0.078 0.000 0.623 435 A CB -0.692 18.280 19.000 -0.047 0.000 0.818 435 A HN 0.307 nan 8.150 nan 0.000 0.443 436 L N -1.130 120.092 121.223 -0.002 0.000 2.083 436 L HA -0.203 4.185 4.340 0.080 0.000 0.209 436 L C 2.868 179.715 176.870 -0.039 0.000 1.083 436 L CA 1.486 56.294 54.840 -0.054 0.000 0.752 436 L CB -0.410 41.529 42.059 -0.201 0.000 0.899 436 L HN 0.493 nan 8.230 nan 0.000 0.433 437 M N 0.033 119.587 119.600 -0.078 0.000 2.064 437 M HA -0.201 4.327 4.480 0.080 0.000 0.260 437 M C 2.223 178.513 176.300 -0.015 0.000 1.073 437 M CA 1.940 57.211 55.300 -0.047 0.000 1.124 437 M CB -0.314 32.219 32.600 -0.112 0.000 1.326 437 M HN 0.105 nan 8.290 nan 0.000 0.410 438 K N -0.415 119.955 120.400 -0.049 0.000 2.076 438 K HA 0.075 4.443 4.320 0.080 0.000 0.204 438 K C 1.135 177.741 176.600 0.009 0.000 1.051 438 K CA 0.703 56.970 56.287 -0.034 0.000 0.949 438 K CB -0.336 32.116 32.500 -0.081 0.000 0.726 438 K HN 0.629 nan 8.250 nan 0.000 0.443 439 G N 1.700 110.514 108.800 0.023 0.000 2.641 439 G HA2 -0.329 3.679 3.960 0.080 0.000 0.254 439 G HA3 -0.329 3.679 3.960 0.080 0.000 0.254 439 G C -0.578 174.347 174.900 0.041 0.000 1.315 439 G CA 0.089 45.246 45.100 0.094 0.000 0.907 439 G HN 0.284 nan 8.290 nan 0.000 0.572 440 K N -0.527 119.956 120.400 0.139 0.000 2.652 440 K HA 0.505 4.872 4.320 0.080 0.000 0.249 440 K C 0.026 176.701 176.600 0.126 0.000 0.986 440 K CA -0.803 55.548 56.287 0.106 0.000 0.867 440 K CB 0.730 33.303 32.500 0.122 0.000 1.201 440 K HN 0.568 nan 8.250 nan 0.000 0.450 441 L N 5.383 126.650 121.223 0.074 0.000 2.467 441 L HA 0.170 4.558 4.340 0.080 0.000 0.270 441 L C -1.482 175.422 176.870 0.056 0.000 1.205 441 L CA -1.667 53.209 54.840 0.060 0.000 0.828 441 L CB 0.435 42.519 42.059 0.041 0.000 1.101 441 L HN 0.546 nan 8.230 nan 0.000 0.479 442 P HA -0.204 nan 4.420 nan 0.000 0.216 442 P C 1.026 178.345 177.300 0.030 0.000 1.154 442 P CA 1.182 64.302 63.100 0.033 0.000 0.865 442 P CB 0.196 31.908 31.700 0.020 0.000 0.789 443 E N -0.318 119.897 120.200 0.026 0.000 2.150 443 E HA -0.170 4.227 4.350 0.080 0.000 0.193 443 E C 1.922 178.535 176.600 0.022 0.000 0.985 443 E CA 1.089 57.502 56.400 0.021 0.000 0.814 443 E CB -0.457 29.253 29.700 0.017 0.000 0.752 443 E HN 0.470 nan 8.360 nan 0.000 0.466 444 E N 0.556 120.772 120.200 0.026 0.000 2.072 444 E HA -0.084 4.313 4.350 0.080 0.000 0.191 444 E C 2.029 178.646 176.600 0.030 0.000 0.985 444 E CA 0.935 57.349 56.400 0.023 0.000 0.801 444 E CB -0.068 29.644 29.700 0.021 0.000 0.750 444 E HN 0.182 nan 8.360 nan 0.000 0.452 445 A N 1.599 124.447 122.820 0.046 0.000 1.930 445 A HA -0.192 4.176 4.320 0.080 0.000 0.217 445 A C 2.102 179.710 177.584 0.040 0.000 1.175 445 A CA 1.381 53.452 52.037 0.056 0.000 0.627 445 A CB -0.430 18.618 19.000 0.080 0.000 0.815 445 A HN 0.073 nan 8.150 nan 0.000 0.443 446 R N 0.025 120.544 120.500 0.032 0.000 2.083 446 R HA -0.169 4.219 4.340 0.080 0.000 0.237 446 R C 2.061 178.373 176.300 0.020 0.000 1.137 446 R CA 1.982 58.096 56.100 0.025 0.000 0.951 446 R CB -0.264 30.048 30.300 0.020 0.000 0.851 446 R HN 0.511 nan 8.270 nan 0.000 0.434 447 K N 0.141 120.551 120.400 0.017 0.000 2.097 447 K HA -0.153 4.214 4.320 0.080 0.000 0.206 447 K C 2.064 178.670 176.600 0.011 0.000 1.049 447 K CA 1.786 58.080 56.287 0.012 0.000 0.933 447 K CB -0.031 32.475 32.500 0.009 0.000 0.717 447 K HN 0.358 nan 8.250 nan 0.000 0.442 448 E N 0.713 120.921 120.200 0.014 0.000 2.077 448 E HA -0.160 4.237 4.350 0.080 0.000 0.193 448 E C 2.032 178.641 176.600 0.015 0.000 0.989 448 E CA 0.916 57.324 56.400 0.013 0.000 0.800 448 E CB -0.032 29.678 29.700 0.017 0.000 0.746 448 E HN 0.216 nan 8.360 nan 0.000 0.452 449 L N 0.848 122.083 121.223 0.021 0.000 2.093 449 L HA -0.196 4.191 4.340 0.080 0.000 0.208 449 L C 2.665 179.544 176.870 0.014 0.000 1.085 449 L CA 0.788 55.640 54.840 0.020 0.000 0.755 449 L CB -0.239 41.836 42.059 0.026 0.000 0.904 449 L HN 0.109 nan 8.230 nan 0.000 0.435 450 Q N -0.165 119.643 119.800 0.013 0.000 2.084 450 Q HA -0.184 4.203 4.340 0.080 0.000 0.202 450 Q C 2.415 178.419 176.000 0.007 0.000 0.978 450 Q CA 1.891 57.700 55.803 0.009 0.000 0.844 450 Q CB -0.321 28.423 28.738 0.009 0.000 0.898 450 Q HN 0.543 nan 8.270 nan 0.000 0.426 451 A N 0.560 123.384 122.820 0.006 0.000 1.969 451 A HA -0.028 4.340 4.320 0.080 0.000 0.218 451 A C 2.166 179.751 177.584 0.003 0.000 1.169 451 A CA 1.582 53.620 52.037 0.003 0.000 0.635 451 A CB -0.446 18.555 19.000 0.001 0.000 0.810 451 A HN 0.347 nan 8.150 nan 0.000 0.445 452 A N -1.784 121.039 122.820 0.005 0.000 2.168 452 A HA 0.370 4.738 4.320 0.080 0.000 0.215 452 A C 1.816 179.402 177.584 0.004 0.000 1.152 452 A CA 1.379 53.419 52.037 0.004 0.000 0.716 452 A CB -0.840 18.164 19.000 0.007 0.000 0.794 452 A HN 1.887 nan 8.150 nan 0.000 0.465 453 G N -0.996 107.807 108.800 0.004 0.000 2.131 453 G HA2 -0.189 3.818 3.960 0.080 0.000 0.223 453 G HA3 -0.189 3.818 3.960 0.080 0.000 0.223 453 G C -0.011 174.892 174.900 0.005 0.000 0.990 453 G CA 0.082 45.184 45.100 0.004 0.000 0.671 453 G HN 0.379 nan 8.290 nan 0.000 0.521 454 K N 1.566 121.971 120.400 0.007 0.000 2.350 454 K HA 0.395 4.763 4.320 0.080 0.000 0.279 454 K C 1.222 177.827 176.600 0.008 0.000 1.027 454 K CA 0.486 56.778 56.287 0.008 0.000 0.969 454 K CB 1.203 33.710 32.500 0.012 0.000 0.954 454 K HN 0.710 nan 8.250 nan 0.000 0.474 455 S N 2.284 117.988 115.700 0.007 0.000 2.584 455 S HA 0.116 4.634 4.470 0.080 0.000 0.270 455 S C -1.681 172.924 174.600 0.009 0.000 1.346 455 S CA -1.027 57.177 58.200 0.007 0.000 1.018 455 S CB 0.785 63.988 63.200 0.006 0.000 0.899 455 S HN 0.275 nan 8.310 nan 0.000 0.542 456 P HA -0.144 nan 4.420 nan 0.000 0.217 456 P C 1.290 178.596 177.300 0.011 0.000 1.151 456 P CA 1.484 64.590 63.100 0.009 0.000 0.849 456 P CB 0.061 31.765 31.700 0.008 0.000 0.787 457 E N -0.982 119.224 120.200 0.010 0.000 2.047 457 E HA -0.167 4.231 4.350 0.080 0.000 0.191 457 E C 1.629 178.237 176.600 0.015 0.000 0.987 457 E CA 1.126 57.533 56.400 0.011 0.000 0.799 457 E CB -0.308 29.397 29.700 0.009 0.000 0.752 457 E HN 0.144 nan 8.360 nan 0.000 0.449 458 D N 0.340 120.748 120.400 0.013 0.000 2.144 458 D HA -0.140 4.547 4.640 0.080 0.000 0.200 458 D C 1.949 178.262 176.300 0.021 0.000 0.978 458 D CA 0.458 54.466 54.000 0.014 0.000 0.833 458 D CB -0.146 40.660 40.800 0.009 0.000 0.961 458 D HN 0.145 nan 8.370 nan 0.000 0.470 459 L N 0.700 121.935 121.223 0.020 0.000 1.994 459 L HA -0.204 4.184 4.340 0.080 0.000 0.208 459 L C 2.179 179.068 176.870 0.032 0.000 1.071 459 L CA 1.607 56.462 54.840 0.025 0.000 0.745 459 L CB -0.051 42.020 42.059 0.020 0.000 0.892 459 L HN -0.160 nan 8.230 nan 0.000 0.431 460 E N 0.177 120.393 120.200 0.027 0.000 2.110 460 E HA -0.234 4.164 4.350 0.080 0.000 0.193 460 E C 2.151 178.776 176.600 0.041 0.000 0.988 460 E CA 1.362 57.778 56.400 0.027 0.000 0.804 460 E CB -0.007 29.705 29.700 0.020 0.000 0.745 460 E HN 0.374 nan 8.360 nan 0.000 0.458 461 K N -0.488 119.940 120.400 0.047 0.000 2.057 461 K HA -0.056 4.312 4.320 0.080 0.000 0.206 461 K C 2.108 178.786 176.600 0.130 0.000 1.050 461 K CA 0.945 57.274 56.287 0.070 0.000 0.935 461 K CB -0.078 32.448 32.500 0.043 0.000 0.715 461 K HN 0.188 nan 8.250 nan 0.000 0.439 462 L N 0.556 121.840 121.223 0.103 0.000 2.249 462 L HA -0.083 4.304 4.340 0.080 0.000 0.207 462 L C 2.175 179.140 176.870 0.158 0.000 1.090 462 L CA -0.007 54.913 54.840 0.134 0.000 0.802 462 L CB -0.118 41.977 42.059 0.060 0.000 0.947 462 L HN 0.134 nan 8.230 nan 0.000 0.453 463 L N 1.563 122.839 121.223 0.089 0.000 1.991 463 L HA -0.203 4.185 4.340 0.080 0.000 0.221 463 L C -0.505 176.380 176.870 0.024 0.000 1.079 463 L CA 2.488 57.360 54.840 0.053 0.000 0.778 463 L CB -1.657 40.420 42.059 0.031 0.000 0.893 463 L HN 0.125 nan 8.230 nan 0.000 0.437 464 P HA -0.194 nan 4.420 nan 0.000 0.218 464 P C 1.241 178.424 177.300 -0.195 0.000 1.149 464 P CA 1.775 64.792 63.100 -0.139 0.000 0.817 464 P CB -0.534 31.032 31.700 -0.224 0.000 0.785 465 H N -0.033 119.012 119.070 -0.042 0.000 2.491 465 H HA 0.056 4.660 4.556 0.079 0.000 0.290 465 H C 1.573 176.840 175.328 -0.102 0.000 1.050 465 H CA 0.890 56.896 56.048 -0.070 0.000 1.309 465 H CB 0.053 29.788 29.762 -0.044 0.000 1.392 465 H HN 0.229 nan 8.280 nan 0.000 0.554 466 K N 1.034 121.465 120.400 0.052 0.000 2.404 466 K HA 0.137 4.505 4.320 0.080 0.000 0.194 466 K C 0.318 176.968 176.600 0.084 0.000 1.023 466 K CA 0.009 56.338 56.287 0.070 0.000 1.094 466 K CB 0.866 33.432 32.500 0.110 0.000 0.841 466 K HN -0.028 nan 8.250 nan 0.000 0.523 467 V N 2.156 122.061 119.914 -0.014 0.000 2.583 467 V HA 0.162 4.329 4.120 0.080 0.000 0.287 467 V C -0.237 175.815 176.094 -0.071 0.000 1.051 467 V CA -0.225 62.098 62.300 0.038 0.000 1.010 467 V CB 0.323 32.147 31.823 0.002 0.000 0.988 467 V HN -0.032 nan 8.190 nan 0.000 0.478 468 F N 2.789 122.753 119.950 0.024 0.000 2.427 468 F HA 0.410 4.985 4.527 0.079 0.000 0.348 468 F C 1.269 177.093 175.800 0.040 0.000 1.125 468 F CA -0.584 57.442 58.000 0.044 0.000 0.989 468 F CB 1.533 40.562 39.000 0.049 0.000 1.165 468 F HN 0.565 nan 8.300 nan 0.000 0.442 469 E N 2.270 122.563 120.200 0.154 0.000 2.204 469 E HA 0.090 4.488 4.350 0.080 0.000 0.194 469 E C 1.614 178.285 176.600 0.119 0.000 0.989 469 E CA 0.590 57.054 56.400 0.107 0.000 0.824 469 E CB 0.001 29.737 29.700 0.060 0.000 0.756 469 E HN 0.943 nan 8.360 nan 0.000 0.477 470 G N 1.740 110.636 108.800 0.159 0.000 2.575 470 G HA2 -0.431 3.577 3.960 0.080 0.000 0.267 470 G HA3 -0.431 3.577 3.960 0.080 0.000 0.267 470 G C 0.195 175.139 174.900 0.073 0.000 1.264 470 G CA 0.072 45.243 45.100 0.119 0.000 0.935 470 G HN 0.324 nan 8.290 nan 0.000 0.568 471 N N -1.168 117.568 118.700 0.059 0.000 2.741 471 N HA -0.178 4.610 4.740 0.080 0.000 0.250 471 N C 0.219 175.743 175.510 0.023 0.000 1.115 471 N CA 1.837 54.921 53.050 0.057 0.000 0.724 471 N CB -0.633 37.897 38.487 0.071 0.000 1.090 471 N HN 0.841 nan 8.380 nan 0.000 0.558 472 R N 0.694 121.191 120.500 -0.005 0.000 2.215 472 R HA 0.380 4.768 4.340 0.080 0.000 0.336 472 R C -2.183 174.074 176.300 -0.073 0.000 0.996 472 R CA -1.440 54.625 56.100 -0.059 0.000 0.847 472 R CB 1.148 31.403 30.300 -0.076 0.000 1.127 472 R HN 0.151 nan 8.270 nan 0.000 0.465 473 P HA 0.122 nan 4.420 nan 0.000 0.284 473 P C -0.815 176.452 177.300 -0.055 0.000 1.253 473 P CA -0.339 62.737 63.100 -0.041 0.000 0.800 473 P CB 1.674 33.355 31.700 -0.031 0.000 0.961 474 T N -0.817 113.750 114.554 0.022 0.000 2.883 474 T HA 0.481 4.878 4.350 0.080 0.000 0.301 474 T C -0.526 174.265 174.700 0.151 0.000 1.158 474 T CA -0.964 61.170 62.100 0.057 0.000 1.007 474 T CB 0.985 69.814 68.868 -0.066 0.000 1.186 474 T HN 0.275 nan 8.240 nan 0.000 0.499 475 N N 0.172 119.005 118.700 0.221 0.000 2.443 475 N HA 0.607 5.395 4.740 0.080 0.000 0.295 475 N C -0.995 174.669 175.510 0.257 0.000 1.076 475 N CA -0.817 52.398 53.050 0.274 0.000 0.919 475 N CB 1.556 40.241 38.487 0.330 0.000 1.176 475 N HN 0.528 nan 8.380 nan 0.000 0.487 476 S N 1.523 117.375 115.700 0.254 0.000 2.498 476 S HA 0.473 4.991 4.470 0.080 0.000 0.317 476 S C -0.570 174.271 174.600 0.401 0.000 1.090 476 S CA -0.526 57.859 58.200 0.309 0.000 1.089 476 S CB 0.338 63.651 63.200 0.188 0.000 0.997 476 S HN 0.350 nan 8.310 nan 0.000 0.470 477 I N 3.773 124.630 120.570 0.479 0.000 2.382 477 I HA 0.418 4.635 4.170 0.080 0.000 0.285 477 I C -0.843 175.507 176.117 0.387 0.000 1.007 477 I CA -0.586 60.975 61.300 0.435 0.000 1.142 477 I CB 1.389 39.657 38.000 0.447 0.000 1.289 477 I HN 0.246 nan 8.210 nan 0.000 0.453 478 V N 7.018 127.088 119.914 0.259 0.000 2.604 478 V HA 0.589 4.757 4.120 0.080 0.000 0.305 478 V C -0.514 175.625 176.094 0.074 0.000 1.043 478 V CA -0.713 61.545 62.300 -0.069 0.000 0.888 478 V CB 1.515 33.302 31.823 -0.060 0.000 0.995 478 V HN 0.530 nan 8.190 nan 0.000 0.429 479 F N -0.086 119.888 119.950 0.039 0.000 2.599 479 F HA 0.607 5.183 4.527 0.080 0.000 0.311 479 F C 1.156 176.984 175.800 0.047 0.000 1.076 479 F CA -0.863 57.171 58.000 0.057 0.000 0.937 479 F CB 1.146 40.181 39.000 0.057 0.000 1.282 479 F HN 0.290 nan 8.300 nan 0.000 0.460 480 T N -0.584 114.106 114.554 0.227 0.000 2.665 480 T HA -0.140 4.258 4.350 0.080 0.000 0.268 480 T C 0.275 175.046 174.700 0.119 0.000 1.035 480 T CA 1.816 63.992 62.100 0.126 0.000 1.151 480 T CB -0.195 68.753 68.868 0.132 0.000 0.862 480 T HN 0.609 nan 8.240 nan 0.000 0.438 481 K N -0.428 120.107 120.400 0.224 0.000 2.578 481 K HA 0.387 4.755 4.320 0.080 0.000 0.269 481 K C -2.100 174.695 176.600 0.326 0.000 0.941 481 K CA -0.756 55.655 56.287 0.207 0.000 0.847 481 K CB 1.380 33.957 32.500 0.129 0.000 1.397 481 K HN -0.077 nan 8.250 nan 0.000 0.422 482 L N 3.975 125.387 121.223 0.315 0.000 2.399 482 L HA 0.232 4.620 4.340 0.080 0.000 0.257 482 L C -0.242 176.733 176.870 0.175 0.000 1.236 482 L CA 0.276 55.274 54.840 0.264 0.000 1.144 482 L CB -0.172 42.068 42.059 0.302 0.000 1.379 482 L HN 0.679 nan 8.230 nan 0.000 0.414 483 T N 0.522 115.145 114.554 0.115 0.000 2.847 483 T HA 0.421 4.819 4.350 0.080 0.000 0.279 483 T C -1.695 172.919 174.700 -0.143 0.000 0.984 483 T CA -1.683 60.407 62.100 -0.016 0.000 0.988 483 T CB 0.926 69.811 68.868 0.027 0.000 1.040 483 T HN 0.184 nan 8.240 nan 0.000 0.528 484 P HA -0.071 nan 4.420 nan 0.000 0.216 484 P C 1.247 178.511 177.300 -0.060 0.000 1.153 484 P CA 0.878 63.835 63.100 -0.238 0.000 0.858 484 P CB -0.144 31.375 31.700 -0.302 0.000 0.789 485 F N 0.031 119.894 119.950 -0.146 0.000 2.069 485 F HA -0.204 4.372 4.527 0.081 0.000 0.298 485 F C 2.031 177.794 175.800 -0.062 0.000 1.113 485 F CA 1.500 59.445 58.000 -0.093 0.000 1.214 485 F CB -0.531 38.394 39.000 -0.126 0.000 0.978 485 F HN -0.248 nan 8.300 nan 0.000 0.474 486 I N 0.131 120.815 120.570 0.190 0.000 2.286 486 I HA -0.234 3.984 4.170 0.080 0.000 0.248 486 I C 2.409 178.454 176.117 -0.120 0.000 1.115 486 I CA 1.066 62.391 61.300 0.042 0.000 1.392 486 I CB -1.383 36.661 38.000 0.073 0.000 1.065 486 I HN 0.299 nan 8.210 nan 0.000 0.418 487 L N 1.571 122.739 121.223 -0.093 0.000 2.042 487 L HA -0.085 4.303 4.340 0.080 0.000 0.210 487 L C 2.419 179.305 176.870 0.028 0.000 1.076 487 L CA 2.255 57.053 54.840 -0.071 0.000 0.749 487 L CB -1.241 40.788 42.059 -0.050 0.000 0.893 487 L HN 0.197 nan 8.230 nan 0.000 0.432 488 G N -1.095 107.714 108.800 0.015 0.000 2.440 488 G HA2 -0.274 3.734 3.960 0.080 0.000 0.218 488 G HA3 -0.274 3.734 3.960 0.080 0.000 0.218 488 G C 1.598 176.556 174.900 0.097 0.000 1.154 488 G CA 0.874 46.072 45.100 0.162 0.000 0.767 488 G HN 0.656 nan 8.290 nan 0.000 0.552 489 A N 0.473 123.239 122.820 -0.090 0.000 1.902 489 A HA 0.122 4.489 4.320 0.080 0.000 0.217 489 A C 2.447 180.071 177.584 0.066 0.000 1.181 489 A CA 1.247 53.260 52.037 -0.040 0.000 0.623 489 A CB -0.380 18.550 19.000 -0.117 0.000 0.818 489 A HN 0.356 nan 8.150 nan 0.000 0.443 490 L N -0.577 120.678 121.223 0.052 0.000 2.046 490 L HA -0.174 4.214 4.340 0.080 0.000 0.208 490 L C 2.484 179.605 176.870 0.419 0.000 1.077 490 L CA 1.273 56.201 54.840 0.146 0.000 0.747 490 L CB -0.521 41.535 42.059 -0.006 0.000 0.896 490 L HN 0.381 nan 8.230 nan 0.000 0.432 491 I N -0.129 120.740 120.570 0.498 0.000 2.179 491 I HA -0.274 3.943 4.170 0.080 0.000 0.242 491 I C 2.818 179.295 176.117 0.601 0.000 1.088 491 I CA 1.186 62.920 61.300 0.723 0.000 1.357 491 I CB -0.537 37.815 38.000 0.588 0.000 1.051 491 I HN 0.188 nan 8.210 nan 0.000 0.409 492 A N 0.534 123.560 122.820 0.344 0.000 1.940 492 A HA -0.268 4.100 4.320 0.080 0.000 0.219 492 A C 2.420 179.986 177.584 -0.031 0.000 1.176 492 A CA 1.861 53.924 52.037 0.045 0.000 0.631 492 A CB -0.677 18.269 19.000 -0.090 0.000 0.814 492 A HN 0.468 nan 8.150 nan 0.000 0.446 493 M N -1.871 117.772 119.600 0.071 0.000 2.080 493 M HA -0.200 4.328 4.480 0.080 0.000 0.260 493 M C 1.988 178.207 176.300 -0.134 0.000 1.068 493 M CA 1.937 57.222 55.300 -0.024 0.000 1.109 493 M CB -0.254 32.301 32.600 -0.075 0.000 1.342 493 M HN 0.529 nan 8.290 nan 0.000 0.405 494 Y N 0.472 120.731 120.300 -0.069 0.000 2.314 494 Y HA -0.163 4.435 4.550 0.079 0.000 0.293 494 Y C 2.254 178.100 175.900 -0.091 0.000 1.129 494 Y CA 1.488 59.414 58.100 -0.290 0.000 1.201 494 Y CB -0.173 37.644 38.460 -1.071 0.000 0.999 494 Y HN 0.347 nan 8.280 nan 0.000 0.541 495 E N -0.659 119.698 120.200 0.262 0.000 2.058 495 E HA -0.246 4.152 4.350 0.080 0.000 0.194 495 E C 1.800 178.517 176.600 0.196 0.000 0.997 495 E CA 1.497 58.096 56.400 0.331 0.000 0.801 495 E CB -0.185 29.678 29.700 0.272 0.000 0.746 495 E HN 0.579 nan 8.360 nan 0.000 0.450 496 H N 0.388 119.490 119.070 0.054 0.000 2.428 496 H HA -0.011 4.592 4.556 0.079 0.000 0.296 496 H C 1.993 177.216 175.328 -0.175 0.000 1.062 496 H CA 0.926 56.821 56.048 -0.254 0.000 1.350 496 H CB -0.103 29.100 29.762 -0.931 0.000 1.403 496 H HN 0.102 nan 8.280 nan 0.000 0.533 497 K N 1.151 121.539 120.400 -0.020 0.000 2.044 497 K HA -0.141 4.227 4.320 0.080 0.000 0.210 497 K C 2.110 178.733 176.600 0.039 0.000 1.049 497 K CA 1.453 57.725 56.287 -0.026 0.000 0.927 497 K CB -0.206 32.253 32.500 -0.068 0.000 0.713 497 K HN 0.143 nan 8.250 nan 0.000 0.443 498 I N 0.585 121.226 120.570 0.119 0.000 2.226 498 I HA -0.267 3.951 4.170 0.080 0.000 0.245 498 I C 2.322 178.531 176.117 0.153 0.000 1.100 498 I CA 1.173 62.559 61.300 0.143 0.000 1.374 498 I CB -0.322 37.812 38.000 0.223 0.000 1.057 498 I HN 0.191 nan 8.210 nan 0.000 0.413 499 F N 1.191 121.224 119.950 0.137 0.000 2.095 499 F HA -0.240 4.333 4.527 0.077 0.000 0.298 499 F C 2.355 178.231 175.800 0.128 0.000 1.104 499 F CA 1.794 59.917 58.000 0.205 0.000 1.232 499 F CB -0.463 38.779 39.000 0.403 0.000 0.987 499 F HN -0.219 nan 8.300 nan 0.000 0.475 500 V N 0.647 120.616 119.914 0.091 0.000 2.343 500 V HA -0.330 3.838 4.120 0.080 0.000 0.247 500 V C 2.347 178.280 176.094 -0.270 0.000 1.051 500 V CA 2.309 64.574 62.300 -0.058 0.000 1.036 500 V CB -0.894 30.973 31.823 0.072 0.000 0.654 500 V HN 0.431 nan 8.190 nan 0.000 0.451 501 Q N 0.024 119.633 119.800 -0.318 0.000 2.084 501 Q HA -0.151 4.237 4.340 0.080 0.000 0.202 501 Q C 2.417 178.025 176.000 -0.653 0.000 0.978 501 Q CA 1.704 57.089 55.803 -0.697 0.000 0.844 501 Q CB -0.592 27.696 28.738 -0.751 0.000 0.898 501 Q HN 0.723 nan 8.270 nan 0.000 0.426 502 G N 1.318 109.968 108.800 -0.251 0.000 2.440 502 G HA2 -0.231 3.777 3.960 0.080 0.000 0.218 502 G HA3 -0.231 3.777 3.960 0.080 0.000 0.218 502 G C 1.389 176.234 174.900 -0.092 0.000 1.154 502 G CA 0.618 45.694 45.100 -0.040 0.000 0.767 502 G HN 0.162 nan 8.290 nan 0.000 0.552 503 I N 0.936 121.336 120.570 -0.283 0.000 2.226 503 I HA -0.100 4.117 4.170 0.080 0.000 0.245 503 I C 2.877 178.909 176.117 -0.142 0.000 1.100 503 I CA 1.055 62.221 61.300 -0.223 0.000 1.374 503 I CB -0.996 36.791 38.000 -0.355 0.000 1.057 503 I HN 0.249 nan 8.210 nan 0.000 0.413 504 M N -1.326 118.126 119.600 -0.246 0.000 2.229 504 M HA -0.203 4.324 4.480 0.080 0.000 0.264 504 M C 1.896 178.096 176.300 -0.167 0.000 1.063 504 M CA 1.516 56.661 55.300 -0.257 0.000 1.114 504 M CB -0.362 32.004 32.600 -0.390 0.000 1.387 504 M HN 0.270 nan 8.290 nan 0.000 0.420 505 W N 0.275 121.540 121.300 -0.060 0.000 3.047 505 W HA 0.016 4.723 4.660 0.078 0.000 0.250 505 W C 0.475 177.037 176.519 0.071 0.000 1.314 505 W CA 0.428 57.779 57.345 0.009 0.000 1.540 505 W CB -0.822 28.700 29.460 0.103 0.000 1.127 505 W HN 0.368 nan 8.180 nan 0.000 0.679 506 D N -0.023 120.506 120.400 0.214 0.000 2.981 506 D HA -0.203 4.485 4.640 0.080 0.000 0.223 506 D C 0.002 176.445 176.300 0.239 0.000 1.151 506 D CA 0.932 55.038 54.000 0.176 0.000 0.827 506 D CB -1.407 39.479 40.800 0.142 0.000 1.101 506 D HN 0.278 nan 8.370 nan 0.000 0.426 507 I N -3.943 116.785 120.570 0.265 0.000 2.947 507 I HA 0.540 4.757 4.170 0.080 0.000 0.314 507 I C 0.438 176.692 176.117 0.229 0.000 1.028 507 I CA -1.063 60.392 61.300 0.257 0.000 1.077 507 I CB 1.301 39.430 38.000 0.215 0.000 1.274 507 I HN -0.147 nan 8.210 nan 0.000 0.485 508 N N 1.903 120.688 118.700 0.141 0.000 2.437 508 N HA 0.222 5.010 4.740 0.080 0.000 0.243 508 N C 0.112 175.565 175.510 -0.095 0.000 1.041 508 N CA -0.073 52.958 53.050 -0.032 0.000 0.940 508 N CB 0.962 39.238 38.487 -0.353 0.000 1.133 508 N HN 0.650 nan 8.380 nan 0.000 0.506 509 S N 2.547 118.093 115.700 -0.256 0.000 2.603 509 S HA 0.079 4.596 4.470 0.080 0.000 0.229 509 S C 0.548 174.737 174.600 -0.686 0.000 0.972 509 S CA 0.429 58.295 58.200 -0.556 0.000 0.935 509 S CB -0.210 62.473 63.200 -0.862 0.000 0.769 509 S HN 0.620 nan 8.310 nan 0.000 0.536 510 F N 0.902 120.898 119.950 0.077 0.000 2.706 510 F HA 0.252 4.824 4.527 0.074 0.000 0.313 510 F C 0.639 176.421 175.800 -0.029 0.000 1.096 510 F CA -0.879 57.170 58.000 0.081 0.000 1.219 510 F CB 0.344 39.399 39.000 0.092 0.000 1.051 510 F HN 0.087 nan 8.300 nan 0.000 0.568 511 D N -0.004 120.374 120.400 -0.036 0.000 2.478 511 D HA 0.313 5.001 4.640 0.080 0.000 0.263 511 D C -0.128 175.987 176.300 -0.308 0.000 1.153 511 D CA -0.531 53.303 54.000 -0.277 0.000 1.038 511 D CB 0.562 41.106 40.800 -0.426 0.000 1.120 511 D HN 0.050 nan 8.370 nan 0.000 0.564 512 Q N -0.583 118.899 119.800 -0.529 0.000 3.853 512 Q HA 0.109 4.496 4.340 0.080 0.000 0.220 512 Q C -0.814 175.009 176.000 -0.294 0.000 0.826 512 Q CA -0.560 55.055 55.803 -0.313 0.000 0.821 512 Q CB -1.279 27.346 28.738 -0.189 0.000 1.546 512 Q HN 0.779 nan 8.270 nan 0.000 0.410 513 W N 1.045 122.324 121.300 -0.035 0.000 2.465 513 W HA 0.072 4.732 4.660 0.001 0.000 0.268 513 W C 1.930 178.422 176.519 -0.044 0.000 1.242 513 W CA 1.036 58.360 57.345 -0.035 0.000 1.248 513 W CB 0.225 29.660 29.460 -0.041 0.000 1.118 513 W HN 0.626 nan 8.180 nan 0.000 0.587 514 G N -0.095 108.769 108.800 0.108 0.000 2.403 514 G HA2 -0.183 3.825 3.960 0.080 0.000 0.216 514 G HA3 -0.183 3.825 3.960 0.080 0.000 0.216 514 G C 1.425 176.340 174.900 0.025 0.000 1.154 514 G CA 1.112 46.238 45.100 0.044 0.000 0.784 514 G HN 0.126 nan 8.290 nan 0.000 0.538 515 V N 0.792 120.702 119.914 -0.007 0.000 2.427 515 V HA -0.085 4.082 4.120 0.080 0.000 0.248 515 V C 2.779 178.876 176.094 0.005 0.000 1.051 515 V CA 1.739 64.026 62.300 -0.021 0.000 1.048 515 V CB -0.175 31.613 31.823 -0.059 0.000 0.666 515 V HN 0.253 nan 8.190 nan 0.000 0.456 516 E N -0.034 120.183 120.200 0.029 0.000 2.110 516 E HA -0.211 4.187 4.350 0.080 0.000 0.193 516 E C 2.056 178.725 176.600 0.115 0.000 0.988 516 E CA 1.073 57.529 56.400 0.092 0.000 0.804 516 E CB -0.477 29.352 29.700 0.215 0.000 0.745 516 E HN 0.533 nan 8.360 nan 0.000 0.458 517 L N 0.532 121.825 121.223 0.116 0.000 2.056 517 L HA -0.034 4.354 4.340 0.080 0.000 0.207 517 L C 2.194 179.096 176.870 0.052 0.000 1.078 517 L CA 2.117 57.008 54.840 0.085 0.000 0.749 517 L CB -0.726 41.377 42.059 0.073 0.000 0.901 517 L HN 0.160 nan 8.230 nan 0.000 0.433 518 G N -0.464 108.358 108.800 0.037 0.000 2.469 518 G HA2 -0.295 3.713 3.960 0.080 0.000 0.220 518 G HA3 -0.295 3.713 3.960 0.080 0.000 0.220 518 G C 1.552 176.464 174.900 0.020 0.000 1.136 518 G CA 0.986 46.098 45.100 0.020 0.000 0.759 518 G HN 0.459 nan 8.290 nan 0.000 0.562 519 K N -0.020 120.395 120.400 0.025 0.000 2.486 519 K HA 0.024 4.392 4.320 0.080 0.000 0.194 519 K C 2.165 178.783 176.600 0.030 0.000 1.033 519 K CA 0.635 56.936 56.287 0.022 0.000 1.004 519 K CB 0.129 32.642 32.500 0.022 0.000 0.798 519 K HN 0.465 nan 8.250 nan 0.000 0.495 520 Q N 0.712 120.535 119.800 0.038 0.000 2.319 520 Q HA 0.085 4.473 4.340 0.080 0.000 0.209 520 Q C 1.497 177.518 176.000 0.035 0.000 0.884 520 Q CA 0.079 55.906 55.803 0.039 0.000 0.938 520 Q CB 0.432 29.199 28.738 0.048 0.000 1.098 520 Q HN 0.286 nan 8.270 nan 0.000 0.517 521 L N -0.267 120.974 121.223 0.030 0.000 2.145 521 L HA 0.179 4.567 4.340 0.080 0.000 0.201 521 L C 2.326 179.214 176.870 0.029 0.000 1.075 521 L CA 0.918 55.776 54.840 0.030 0.000 0.773 521 L CB -0.362 41.711 42.059 0.023 0.000 0.936 521 L HN 0.173 nan 8.230 nan 0.000 0.451 522 A N -0.429 122.403 122.820 0.021 0.000 2.167 522 A HA -0.071 4.297 4.320 0.080 0.000 0.214 522 A C 2.134 179.734 177.584 0.025 0.000 1.151 522 A CA 0.684 52.731 52.037 0.017 0.000 0.735 522 A CB -0.180 18.825 19.000 0.008 0.000 0.802 522 A HN 0.155 nan 8.150 nan 0.000 0.467 523 K N 0.585 121.002 120.400 0.029 0.000 2.103 523 K HA -0.139 4.228 4.320 0.080 0.000 0.207 523 K C 1.640 178.264 176.600 0.040 0.000 1.048 523 K CA 1.519 57.824 56.287 0.030 0.000 0.930 523 K CB -0.213 32.304 32.500 0.028 0.000 0.716 523 K HN 0.515 nan 8.250 nan 0.000 0.444 524 K N 0.429 120.862 120.400 0.055 0.000 2.103 524 K HA 0.038 4.406 4.320 0.080 0.000 0.204 524 K C 2.188 178.850 176.600 0.103 0.000 1.052 524 K CA 0.751 57.084 56.287 0.077 0.000 0.945 524 K CB 0.001 32.560 32.500 0.098 0.000 0.722 524 K HN 0.038 nan 8.250 nan 0.000 0.443 525 I N 0.862 121.488 120.570 0.092 0.000 2.500 525 I HA -0.179 4.039 4.170 0.080 0.000 0.252 525 I C 1.988 178.135 176.117 0.050 0.000 1.142 525 I CA 0.798 62.143 61.300 0.076 0.000 1.451 525 I CB -0.071 37.925 38.000 -0.007 0.000 1.093 525 I HN 0.196 nan 8.210 nan 0.000 0.430 526 E N 1.334 121.556 120.200 0.037 0.000 2.055 526 E HA -0.251 4.147 4.350 0.080 0.000 0.209 526 E C -0.616 176.001 176.600 0.029 0.000 1.036 526 E CA 2.032 58.448 56.400 0.027 0.000 0.849 526 E CB -1.102 28.611 29.700 0.023 0.000 0.767 526 E HN 0.410 nan 8.360 nan 0.000 0.461 527 P HA -0.126 nan 4.420 nan 0.000 0.223 527 P C 0.463 177.782 177.300 0.033 0.000 1.151 527 P CA 1.256 64.373 63.100 0.028 0.000 0.787 527 P CB 0.002 31.718 31.700 0.027 0.000 0.788 528 E N -0.226 120.002 120.200 0.048 0.000 2.274 528 E HA -0.021 4.376 4.350 0.080 0.000 0.194 528 E C 1.992 178.618 176.600 0.043 0.000 0.996 528 E CA 0.433 56.867 56.400 0.057 0.000 0.840 528 E CB -0.406 29.355 29.700 0.103 0.000 0.772 528 E HN 0.303 nan 8.360 nan 0.000 0.491 529 L N 1.260 122.502 121.223 0.033 0.000 2.217 529 L HA -0.045 4.343 4.340 0.080 0.000 0.211 529 L C 0.808 177.688 176.870 0.017 0.000 1.107 529 L CA 0.482 55.335 54.840 0.023 0.000 0.783 529 L CB -0.247 41.822 42.059 0.017 0.000 0.919 529 L HN 0.058 nan 8.230 nan 0.000 0.442 530 E N 1.151 121.361 120.200 0.017 0.000 2.360 530 E HA 0.398 4.796 4.350 0.080 0.000 0.269 530 E C 0.473 177.080 176.600 0.011 0.000 1.022 530 E CA 0.392 56.800 56.400 0.012 0.000 0.887 530 E CB 0.802 30.509 29.700 0.012 0.000 0.990 530 E HN 0.213 nan 8.360 nan 0.000 0.426 531 G N 1.826 110.630 108.800 0.007 0.000 2.712 531 G HA2 -0.228 3.780 3.960 0.080 0.000 0.683 531 G HA3 -0.228 3.780 3.960 0.080 0.000 0.683 531 G C 0.238 175.141 174.900 0.004 0.000 1.320 531 G CA -0.201 44.902 45.100 0.006 0.000 0.847 531 G HN 0.411 nan 8.290 nan 0.000 0.553 532 S N -0.460 115.242 115.700 0.003 0.000 2.524 532 S HA 0.342 4.860 4.470 0.080 0.000 0.215 532 S C 1.529 176.132 174.600 0.005 0.000 0.986 532 S CA 0.864 59.064 58.200 0.001 0.000 0.911 532 S CB 0.132 63.331 63.200 -0.003 0.000 0.805 532 S HN 1.808 nan 8.310 nan 0.000 0.501 533 S N 2.073 117.778 115.700 0.009 0.000 2.579 533 S HA 0.621 5.139 4.470 0.080 0.000 0.275 533 S C 0.231 174.842 174.600 0.019 0.000 1.345 533 S CA -0.614 57.593 58.200 0.012 0.000 1.031 533 S CB 0.766 63.973 63.200 0.012 0.000 0.892 533 S HN 0.357 nan 8.310 nan 0.000 0.529 534 A N 2.483 125.315 122.820 0.020 0.000 2.425 534 A HA 0.531 4.899 4.320 0.080 0.000 0.249 534 A C -0.050 177.555 177.584 0.036 0.000 1.084 534 A CA -0.664 51.391 52.037 0.029 0.000 0.781 534 A CB 0.018 19.034 19.000 0.026 0.000 1.019 534 A HN 0.934 nan 8.150 nan 0.000 0.490 535 V N 2.477 122.423 119.914 0.052 0.000 2.394 535 V HA 0.416 4.584 4.120 0.080 0.000 0.282 535 V C 1.160 177.300 176.094 0.076 0.000 1.031 535 V CA 0.561 62.905 62.300 0.073 0.000 0.881 535 V CB 1.291 33.184 31.823 0.116 0.000 0.982 535 V HN 1.132 nan 8.190 nan 0.000 0.451 536 T N -1.447 113.136 114.554 0.049 0.000 3.091 536 T HA 0.006 4.403 4.350 0.080 0.000 0.277 536 T C 1.418 176.120 174.700 0.004 0.000 0.996 536 T CA 0.435 62.556 62.100 0.035 0.000 0.897 536 T CB 0.192 69.070 68.868 0.017 0.000 1.109 536 T HN 0.638 nan 8.240 nan 0.000 0.534 537 S N 0.554 116.228 115.700 -0.042 0.000 2.522 537 S HA 0.085 4.603 4.470 0.080 0.000 0.227 537 S C 0.693 175.087 174.600 -0.342 0.000 0.986 537 S CA -0.223 57.851 58.200 -0.210 0.000 0.929 537 S CB -0.551 62.462 63.200 -0.312 0.000 0.769 537 S HN 0.703 nan 8.310 nan 0.000 0.529 538 H N 1.473 120.548 119.070 0.009 0.000 2.960 538 H HA 0.335 4.937 4.556 0.077 0.000 0.302 538 H C -0.392 174.940 175.328 0.007 0.000 1.515 538 H CA -0.555 55.497 56.048 0.008 0.000 1.431 538 H CB 0.187 29.954 29.762 0.009 0.000 1.890 538 H HN 0.387 nan 8.280 nan 0.000 0.762 539 D N -0.174 120.323 120.400 0.161 0.000 2.378 539 D HA -0.083 4.604 4.640 0.080 0.000 0.238 539 D C 1.003 177.347 176.300 0.073 0.000 1.180 539 D CA 0.319 54.368 54.000 0.083 0.000 0.895 539 D CB 0.974 41.809 40.800 0.058 0.000 1.192 539 D HN 0.550 nan 8.370 nan 0.000 0.438 540 S N 0.492 116.218 115.700 0.043 0.000 2.419 540 S HA -0.221 4.297 4.470 0.080 0.000 0.233 540 S C 1.971 176.585 174.600 0.024 0.000 1.016 540 S CA 1.186 59.406 58.200 0.034 0.000 0.974 540 S CB -0.270 62.944 63.200 0.022 0.000 0.786 540 S HN 0.571 nan 8.310 nan 0.000 0.492 541 S N 1.592 117.300 115.700 0.013 0.000 2.338 541 S HA -0.112 4.405 4.470 0.080 0.000 0.218 541 S C 1.996 176.589 174.600 -0.013 0.000 1.032 541 S CA 1.845 60.042 58.200 -0.006 0.000 0.999 541 S CB -1.309 61.882 63.200 -0.015 0.000 0.905 541 S HN 0.683 nan 8.310 nan 0.000 0.439 542 T N 3.030 117.572 114.554 -0.020 0.000 2.665 542 T HA -0.103 4.295 4.350 0.080 0.000 0.268 542 T C 1.748 176.425 174.700 -0.038 0.000 1.035 542 T CA 1.661 63.716 62.100 -0.075 0.000 1.151 542 T CB -0.716 68.054 68.868 -0.165 0.000 0.862 542 T HN 0.420 nan 8.240 nan 0.000 0.438 543 N N 1.075 119.799 118.700 0.039 0.000 2.069 543 N HA -0.061 4.727 4.740 0.080 0.000 0.191 543 N C 2.183 177.724 175.510 0.051 0.000 1.031 543 N CA 1.476 54.569 53.050 0.071 0.000 0.852 543 N CB -0.964 37.573 38.487 0.084 0.000 1.018 543 N HN 0.517 nan 8.380 nan 0.000 0.423 544 G N 0.917 109.740 108.800 0.039 0.000 2.408 544 G HA2 -0.119 3.889 3.960 0.080 0.000 0.217 544 G HA3 -0.119 3.889 3.960 0.080 0.000 0.217 544 G C 1.696 176.635 174.900 0.064 0.000 1.150 544 G CA 0.294 45.421 45.100 0.045 0.000 0.776 544 G HN 0.223 nan 8.290 nan 0.000 0.542 545 L N 0.042 121.285 121.223 0.033 0.000 2.093 545 L HA 0.037 4.425 4.340 0.080 0.000 0.208 545 L C 2.790 179.721 176.870 0.102 0.000 1.085 545 L CA 0.588 55.458 54.840 0.050 0.000 0.755 545 L CB -0.300 41.755 42.059 -0.007 0.000 0.904 545 L HN 0.173 nan 8.230 nan 0.000 0.435 546 I N -0.917 119.686 120.570 0.055 0.000 2.226 546 I HA -0.274 3.944 4.170 0.080 0.000 0.245 546 I C 2.605 178.766 176.117 0.074 0.000 1.100 546 I CA 1.064 62.396 61.300 0.053 0.000 1.374 546 I CB -0.229 37.791 38.000 0.032 0.000 1.057 546 I HN 0.156 nan 8.210 nan 0.000 0.413 547 S N 0.552 116.303 115.700 0.086 0.000 2.368 547 S HA -0.206 4.312 4.470 0.080 0.000 0.225 547 S C 1.884 176.545 174.600 0.102 0.000 1.030 547 S CA 1.431 59.680 58.200 0.081 0.000 0.999 547 S CB -0.441 62.807 63.200 0.080 0.000 0.844 547 S HN 0.404 nan 8.310 nan 0.000 0.459 548 F N 2.021 121.971 119.950 -0.002 0.000 2.134 548 F HA -0.083 4.490 4.527 0.078 0.000 0.299 548 F C 1.839 177.637 175.800 -0.003 0.000 1.097 548 F CA 1.140 59.139 58.000 -0.003 0.000 1.264 548 F CB -0.356 38.641 39.000 -0.005 0.000 1.001 548 F HN 0.114 nan 8.300 nan 0.000 0.479 549 I N 0.341 120.972 120.570 0.102 0.000 2.163 549 I HA -0.344 3.874 4.170 0.080 0.000 0.243 549 I C 2.339 178.413 176.117 -0.072 0.000 1.085 549 I CA 1.617 62.919 61.300 0.003 0.000 1.347 549 I CB -0.493 37.541 38.000 0.056 0.000 1.044 549 I HN 0.073 nan 8.210 nan 0.000 0.408 550 K N 0.012 120.389 120.400 -0.038 0.000 2.097 550 K HA -0.206 4.162 4.320 0.080 0.000 0.205 550 K C 2.165 178.717 176.600 -0.080 0.000 1.050 550 K CA 1.041 57.302 56.287 -0.042 0.000 0.938 550 K CB -0.180 32.312 32.500 -0.012 0.000 0.718 550 K HN 0.368 nan 8.250 nan 0.000 0.442 551 Q N 0.281 120.009 119.800 -0.119 0.000 2.245 551 Q HA -0.105 4.283 4.340 0.080 0.000 0.201 551 Q C 1.490 177.360 176.000 -0.216 0.000 0.955 551 Q CA 1.012 56.727 55.803 -0.146 0.000 0.870 551 Q CB 0.462 29.119 28.738 -0.135 0.000 0.945 551 Q HN 0.265 nan 8.270 nan 0.000 0.461 552 Q N -0.395 119.213 119.800 -0.320 0.000 2.352 552 Q HA 0.014 4.402 4.340 0.080 0.000 0.212 552 Q C 1.631 177.518 176.000 -0.188 0.000 0.888 552 Q CA 0.292 55.890 55.803 -0.342 0.000 0.934 552 Q CB 0.375 28.728 28.738 -0.642 0.000 1.093 552 Q HN 0.462 nan 8.270 nan 0.000 0.523 553 R N 0.025 120.444 120.500 -0.135 0.000 2.276 553 R HA 0.009 4.397 4.340 0.080 0.000 0.203 553 R C 0.349 176.615 176.300 -0.057 0.000 1.017 553 R CA 1.117 57.170 56.100 -0.078 0.000 1.010 553 R CB 0.138 30.406 30.300 -0.053 0.000 0.900 553 R HN -0.053 nan 8.270 nan 0.000 0.469 554 D N 0.847 121.210 120.400 -0.061 0.000 2.379 554 D HA 0.028 4.716 4.640 0.080 0.000 0.208 554 D C -0.137 176.138 176.300 -0.041 0.000 1.065 554 D CA 0.362 54.337 54.000 -0.043 0.000 0.848 554 D CB 0.492 41.270 40.800 -0.037 0.000 0.949 554 D HN 0.103 nan 8.370 nan 0.000 0.509 555 T N 1.665 116.186 114.554 -0.054 0.000 2.902 555 T HA 0.033 4.431 4.350 0.080 0.000 0.301 555 T C 0.542 175.224 174.700 -0.030 0.000 1.012 555 T CA 0.174 62.247 62.100 -0.045 0.000 1.151 555 T CB 1.411 70.243 68.868 -0.060 0.000 0.946 555 T HN -0.142 nan 8.240 nan 0.000 0.542 556 K N 3.721 124.108 120.400 -0.021 0.000 2.276 556 K HA 0.490 4.858 4.320 0.080 0.000 0.285 556 K C -0.478 176.116 176.600 -0.009 0.000 1.062 556 K CA -0.275 56.004 56.287 -0.013 0.000 0.918 556 K CB 0.401 32.895 32.500 -0.010 0.000 1.055 556 K HN 0.499 nan 8.250 nan 0.000 0.477 557 L N 0.000 121.219 121.223 -0.006 0.000 2.949 557 L HA 0.000 4.388 4.340 0.080 0.000 0.249 557 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 557 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502