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 1koj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLQQWHREHG SELNLRHLFD TDKERFNHFS LTLNTNHGHI DATA SEQUENCE LLDYSKNLVT EEVMHMLLDL AKSRGVEAAR ESMFNGEKIN STEDRAVLHV DATA SEQUENCE ALRNRSNTPI VVDGKDVMPE VNKVLDKMKA FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WFVSNIDGTH IAKTLACLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AKTAKDWFLL SAKDPSTVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA MLGIWYINCF GCETQAVLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKS TEEARKELQA DATA SEQUENCE AGKSPEDLMK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GVVWDINSFD QWGVELGKQL AKKIEPELDG SSPVTSHDSS TNGLINFIKQ DATA SEQUENCE QREAKI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 A N 1.552 124.414 122.820 0.070 0.000 2.025 2 A HA 0.266 4.698 4.320 0.187 0.000 0.162 2 A C 1.150 178.726 177.584 -0.012 0.000 1.995 2 A CA 0.856 52.913 52.037 0.034 0.000 1.547 2 A CB -0.817 18.208 19.000 0.041 0.000 1.629 2 A HN 1.275 nan 8.150 nan 0.000 0.309 3 L N 0.935 122.118 121.223 -0.067 0.000 2.179 3 L HA -0.054 4.398 4.340 0.187 0.000 0.208 3 L C 2.323 178.978 176.870 -0.359 0.000 1.096 3 L CA 2.076 56.729 54.840 -0.312 0.000 0.779 3 L CB -0.114 41.555 42.059 -0.651 0.000 0.922 3 L HN 0.498 nan 8.230 nan 0.000 0.443 4 T N -0.112 114.342 114.554 -0.165 0.000 2.833 4 T HA -0.206 4.257 4.350 0.187 0.000 0.269 4 T C 1.660 176.426 174.700 0.109 0.000 1.054 4 T CA 1.462 63.575 62.100 0.022 0.000 1.135 4 T CB -0.293 68.635 68.868 0.100 0.000 0.869 4 T HN 0.512 nan 8.240 nan 0.000 0.466 5 R N 1.435 121.971 120.500 0.060 0.000 2.310 5 R HA 0.150 4.602 4.340 0.187 0.000 0.202 5 R C 0.650 176.996 176.300 0.077 0.000 0.933 5 R CA -0.024 56.118 56.100 0.071 0.000 1.054 5 R CB -0.246 30.082 30.300 0.047 0.000 0.985 5 R HN 0.181 nan 8.270 nan 0.000 0.489 6 N N 2.607 121.360 118.700 0.088 0.000 2.458 6 N HA 0.068 4.920 4.740 0.187 0.000 0.270 6 N C -1.662 173.937 175.510 0.149 0.000 1.102 6 N CA -1.777 51.332 53.050 0.098 0.000 0.967 6 N CB 1.644 40.177 38.487 0.077 0.000 1.078 6 N HN -0.042 nan 8.380 nan 0.000 0.471 7 P HA -0.127 nan 4.420 nan 0.000 0.217 7 P C 0.643 177.993 177.300 0.082 0.000 1.150 7 P CA 1.266 64.417 63.100 0.085 0.000 0.832 7 P CB 0.605 32.337 31.700 0.053 0.000 0.787 8 Q N -0.902 118.944 119.800 0.076 0.000 2.079 8 Q HA -0.090 4.362 4.340 0.187 0.000 0.200 8 Q C 2.025 178.079 176.000 0.089 0.000 0.974 8 Q CA 1.231 57.064 55.803 0.049 0.000 0.840 8 Q CB -1.387 27.361 28.738 0.016 0.000 0.898 8 Q HN 0.227 nan 8.270 nan 0.000 0.430 9 F N 1.159 121.114 119.950 0.008 0.000 2.171 9 F HA -0.202 4.436 4.527 0.186 0.000 0.300 9 F C 1.847 177.683 175.800 0.060 0.000 1.090 9 F CA 1.505 59.522 58.000 0.029 0.000 1.293 9 F CB -0.008 39.001 39.000 0.015 0.000 1.013 9 F HN 0.094 nan 8.300 nan 0.000 0.486 10 Q N 0.027 119.876 119.800 0.080 0.000 2.119 10 Q HA -0.219 4.234 4.340 0.187 0.000 0.201 10 Q C 2.270 178.262 176.000 -0.014 0.000 0.972 10 Q CA 1.596 57.407 55.803 0.013 0.000 0.847 10 Q CB -0.315 28.480 28.738 0.095 0.000 0.903 10 Q HN 0.420 nan 8.270 nan 0.000 0.433 11 K N 1.067 121.480 120.400 0.022 0.000 2.026 11 K HA -0.148 4.284 4.320 0.187 0.000 0.208 11 K C 2.065 178.713 176.600 0.079 0.000 1.048 11 K CA 0.887 57.207 56.287 0.055 0.000 0.929 11 K CB -0.097 32.428 32.500 0.041 0.000 0.713 11 K HN 0.153 nan 8.250 nan 0.000 0.439 12 L N 0.965 122.191 121.223 0.005 0.000 1.989 12 L HA -0.281 4.171 4.340 0.187 0.000 0.211 12 L C 2.701 179.662 176.870 0.151 0.000 1.071 12 L CA 1.582 56.460 54.840 0.063 0.000 0.749 12 L CB -0.365 41.682 42.059 -0.020 0.000 0.890 12 L HN 0.398 nan 8.230 nan 0.000 0.431 13 Q N -1.003 118.731 119.800 -0.110 0.000 2.084 13 Q HA -0.301 4.151 4.340 0.187 0.000 0.202 13 Q C 2.137 178.180 176.000 0.072 0.000 0.978 13 Q CA 1.692 57.436 55.803 -0.098 0.000 0.844 13 Q CB -0.164 28.405 28.738 -0.280 0.000 0.898 13 Q HN 0.404 nan 8.270 nan 0.000 0.426 14 Q N 0.261 120.113 119.800 0.087 0.000 2.084 14 Q HA -0.191 4.261 4.340 0.187 0.000 0.202 14 Q C 1.510 177.618 176.000 0.179 0.000 0.978 14 Q CA 1.703 57.571 55.803 0.108 0.000 0.844 14 Q CB -0.520 28.278 28.738 0.099 0.000 0.898 14 Q HN 0.475 nan 8.270 nan 0.000 0.426 15 W N 0.122 121.483 121.300 0.103 0.000 2.354 15 W HA -0.223 4.551 4.660 0.190 0.000 0.315 15 W C 2.433 179.083 176.519 0.220 0.000 1.206 15 W CA 2.204 59.652 57.345 0.171 0.000 1.290 15 W CB -0.604 28.953 29.460 0.161 0.000 1.152 15 W HN 0.425 nan 8.180 nan 0.000 0.489 16 H N 0.479 119.843 119.070 0.489 0.000 2.389 16 H HA -0.086 4.581 4.556 0.186 0.000 0.299 16 H C 2.287 177.578 175.328 -0.062 0.000 1.081 16 H CA 1.904 58.104 56.048 0.253 0.000 1.345 16 H CB -0.256 29.568 29.762 0.103 0.000 1.393 16 H HN 0.140 nan 8.280 nan 0.000 0.520 17 R N 0.109 120.684 120.500 0.125 0.000 2.133 17 R HA -0.115 4.338 4.340 0.187 0.000 0.247 17 R C 0.953 177.177 176.300 -0.126 0.000 1.151 17 R CA 1.688 57.798 56.100 0.017 0.000 0.971 17 R CB 0.193 30.501 30.300 0.012 0.000 0.866 17 R HN 0.369 nan 8.270 nan 0.000 0.447 18 E N -1.976 118.097 120.200 -0.212 0.000 2.660 18 E HA 0.071 4.533 4.350 0.187 0.000 0.216 18 E C 0.219 176.447 176.600 -0.621 0.000 0.986 18 E CA 0.075 56.262 56.400 -0.356 0.000 1.037 18 E CB 0.945 30.445 29.700 -0.334 0.000 1.041 18 E HN 0.377 nan 8.360 nan 0.000 0.480 19 H N -1.508 117.265 119.070 -0.495 0.000 3.429 19 H HA 0.135 4.804 4.556 0.188 0.000 0.230 19 H C 1.182 176.197 175.328 -0.522 0.000 0.948 19 H CA 0.666 56.325 56.048 -0.649 0.000 1.035 19 H CB 0.421 29.397 29.762 -1.310 0.000 1.350 19 H HN 0.084 nan 8.280 nan 0.000 0.600 20 G N 0.975 109.497 108.800 -0.463 0.000 3.263 20 G HA2 0.163 4.235 3.960 0.187 0.000 0.246 20 G HA3 0.163 4.235 3.960 0.187 0.000 0.246 20 G C 0.725 175.288 174.900 -0.561 0.000 0.982 20 G CA 1.089 45.877 45.100 -0.520 0.000 1.897 20 G HN 0.300 nan 8.290 nan 0.000 0.624 21 S N -0.846 114.770 115.700 -0.141 0.000 2.391 21 S HA 0.059 4.641 4.470 0.187 0.000 0.275 21 S C 1.265 175.903 174.600 0.064 0.000 1.032 21 S CA 0.230 58.431 58.200 0.002 0.000 1.421 21 S CB 0.015 63.158 63.200 -0.095 0.000 1.176 21 S HN 0.436 nan 8.310 nan 0.000 0.615 22 E N 0.826 121.058 120.200 0.053 0.000 2.452 22 E HA 0.254 4.716 4.350 0.187 0.000 0.197 22 E C -0.269 176.413 176.600 0.136 0.000 1.022 22 E CA -0.103 56.339 56.400 0.071 0.000 0.890 22 E CB 0.197 29.930 29.700 0.055 0.000 0.918 22 E HN 0.489 nan 8.360 nan 0.000 0.496 23 L N 2.825 124.175 121.223 0.212 0.000 2.654 23 L HA 0.003 4.455 4.340 0.187 0.000 0.271 23 L C 0.177 177.183 176.870 0.227 0.000 1.169 23 L CA 0.204 55.208 54.840 0.273 0.000 0.947 23 L CB -0.111 42.198 42.059 0.417 0.000 1.232 23 L HN 0.118 nan 8.230 nan 0.000 0.486 24 N N 4.232 123.058 118.700 0.210 0.000 2.483 24 N HA 0.215 5.067 4.740 0.187 0.000 0.267 24 N C 0.877 176.515 175.510 0.213 0.000 0.998 24 N CA -0.450 52.713 53.050 0.189 0.000 0.918 24 N CB 1.490 40.071 38.487 0.157 0.000 1.215 24 N HN 0.553 nan 8.380 nan 0.000 0.500 25 L N 2.658 123.999 121.223 0.197 0.000 2.010 25 L HA -0.238 4.215 4.340 0.187 0.000 0.219 25 L C 2.567 179.641 176.870 0.341 0.000 1.077 25 L CA 1.603 56.594 54.840 0.251 0.000 0.773 25 L CB -0.272 41.932 42.059 0.241 0.000 0.892 25 L HN 0.581 nan 8.230 nan 0.000 0.436 26 R N -1.036 119.608 120.500 0.241 0.000 2.105 26 R HA -0.249 4.203 4.340 0.187 0.000 0.239 26 R C 2.412 178.860 176.300 0.246 0.000 1.135 26 R CA 1.825 58.051 56.100 0.211 0.000 0.967 26 R CB -0.244 30.131 30.300 0.125 0.000 0.861 26 R HN 0.408 nan 8.270 nan 0.000 0.442 27 H N 0.100 119.249 119.070 0.131 0.000 2.363 27 H HA -0.004 4.665 4.556 0.188 0.000 0.301 27 H C 1.838 177.218 175.328 0.086 0.000 1.074 27 H CA 1.696 57.803 56.048 0.098 0.000 1.354 27 H CB -0.137 29.672 29.762 0.078 0.000 1.397 27 H HN 0.147 nan 8.280 nan 0.000 0.516 28 L N -0.957 120.265 121.223 -0.001 0.000 2.083 28 L HA -0.166 4.286 4.340 0.187 0.000 0.209 28 L C 1.973 178.705 176.870 -0.229 0.000 1.083 28 L CA 1.200 55.935 54.840 -0.174 0.000 0.752 28 L CB -0.468 41.472 42.059 -0.199 0.000 0.899 28 L HN 0.255 nan 8.230 nan 0.000 0.433 29 F N 0.111 120.019 119.950 -0.071 0.000 2.206 29 F HA -0.143 4.495 4.527 0.185 0.000 0.298 29 F C 1.550 177.316 175.800 -0.057 0.000 1.090 29 F CA 0.881 58.850 58.000 -0.051 0.000 1.323 29 F CB -0.228 38.753 39.000 -0.031 0.000 1.028 29 F HN 0.060 nan 8.300 nan 0.000 0.492 30 D N -0.601 119.866 120.400 0.112 0.000 2.504 30 D HA 0.060 4.812 4.640 0.187 0.000 0.243 30 D C 0.690 176.963 176.300 -0.046 0.000 1.203 30 D CA 0.567 54.594 54.000 0.044 0.000 0.847 30 D CB -0.338 40.504 40.800 0.070 0.000 0.973 30 D HN 0.184 nan 8.370 nan 0.000 0.490 31 T N -1.242 113.259 114.554 -0.088 0.000 3.416 31 T HA 0.020 4.482 4.350 0.187 0.000 0.298 31 T C -0.606 174.048 174.700 -0.076 0.000 0.874 31 T CA -0.419 61.613 62.100 -0.113 0.000 0.901 31 T CB 0.902 69.617 68.868 -0.255 0.000 1.215 31 T HN -0.005 nan 8.240 nan 0.000 0.677 32 D N 0.905 121.267 120.400 -0.062 0.000 2.354 32 D HA 0.374 5.126 4.640 0.187 0.000 0.230 32 D C 0.307 176.588 176.300 -0.033 0.000 1.361 32 D CA -0.422 53.547 54.000 -0.051 0.000 0.992 32 D CB 1.071 41.834 40.800 -0.062 0.000 1.409 32 D HN -0.292 nan 8.370 nan 0.000 0.573 33 K N 1.060 121.448 120.400 -0.020 0.000 2.432 33 K HA 0.112 4.544 4.320 0.187 0.000 0.196 33 K C 1.045 177.634 176.600 -0.018 0.000 1.038 33 K CA 0.675 56.966 56.287 0.006 0.000 0.986 33 K CB 0.345 32.846 32.500 0.003 0.000 0.782 33 K HN 0.366 nan 8.250 nan 0.000 0.485 34 E N -0.213 119.918 120.200 -0.115 0.000 2.476 34 E HA 0.052 4.514 4.350 0.187 0.000 0.196 34 E C 1.334 177.780 176.600 -0.256 0.000 1.029 34 E CA -0.050 56.185 56.400 -0.275 0.000 0.896 34 E CB 0.336 29.669 29.700 -0.613 0.000 1.012 34 E HN 0.214 nan 8.360 nan 0.000 0.475 35 R N 0.232 120.700 120.500 -0.053 0.000 2.096 35 R HA -0.192 4.260 4.340 0.187 0.000 0.240 35 R C 2.095 178.515 176.300 0.200 0.000 1.139 35 R CA 1.474 57.625 56.100 0.085 0.000 0.952 35 R CB -0.309 29.832 30.300 -0.265 0.000 0.854 35 R HN 0.132 nan 8.270 nan 0.000 0.436 36 F N 1.429 121.420 119.950 0.068 0.000 2.095 36 F HA -0.186 4.457 4.527 0.193 0.000 0.298 36 F C 1.607 177.433 175.800 0.043 0.000 1.104 36 F CA 2.246 60.301 58.000 0.093 0.000 1.232 36 F CB -0.533 38.528 39.000 0.102 0.000 0.987 36 F HN 0.105 nan 8.300 nan 0.000 0.475 37 N N -1.351 117.281 118.700 -0.115 0.000 2.244 37 N HA -0.160 4.692 4.740 0.187 0.000 0.183 37 N C 1.553 176.993 175.510 -0.118 0.000 1.016 37 N CA 1.250 54.181 53.050 -0.200 0.000 0.866 37 N CB -0.270 38.194 38.487 -0.039 0.000 0.980 37 N HN 0.492 nan 8.380 nan 0.000 0.430 38 H N -2.008 116.931 119.070 -0.218 0.000 2.512 38 H HA 0.066 4.732 4.556 0.184 0.000 0.279 38 H C 0.013 174.938 175.328 -0.672 0.000 0.999 38 H CA 0.362 56.165 56.048 -0.409 0.000 1.283 38 H CB 0.370 29.854 29.762 -0.463 0.000 1.421 38 H HN 0.173 nan 8.280 nan 0.000 0.554 39 F N 1.269 121.047 119.950 -0.288 0.000 2.928 39 F HA 0.227 4.867 4.527 0.190 0.000 0.337 39 F C 0.056 175.140 175.800 -1.194 0.000 1.259 39 F CA -0.506 57.060 58.000 -0.723 0.000 1.267 39 F CB 0.682 39.341 39.000 -0.569 0.000 0.986 39 F HN -0.044 nan 8.300 nan 0.000 0.507 40 S N 0.837 116.177 115.700 -0.601 0.000 2.588 40 S HA 0.897 5.479 4.470 0.187 0.000 0.269 40 S C -1.384 173.154 174.600 -0.103 0.000 1.157 40 S CA -0.914 57.052 58.200 -0.390 0.000 0.824 40 S CB 2.392 65.208 63.200 -0.640 0.000 1.126 40 S HN 0.226 nan 8.310 nan 0.000 0.464 41 L N -1.643 119.612 121.223 0.054 0.000 2.482 41 L HA 0.898 5.350 4.340 0.187 0.000 0.263 41 L C -0.874 176.065 176.870 0.115 0.000 0.957 41 L CA -0.520 54.380 54.840 0.100 0.000 0.836 41 L CB 1.501 43.673 42.059 0.188 0.000 1.324 41 L HN 0.669 nan 8.230 nan 0.000 0.406 42 T N 4.181 118.803 114.554 0.114 0.000 2.779 42 T HA 0.724 5.186 4.350 0.187 0.000 0.280 42 T C -0.295 174.500 174.700 0.160 0.000 0.987 42 T CA -0.213 61.977 62.100 0.151 0.000 0.966 42 T CB 0.950 69.916 68.868 0.163 0.000 0.933 42 T HN 0.570 nan 8.240 nan 0.000 0.442 43 L N 3.989 125.298 121.223 0.144 0.000 2.298 43 L HA 0.485 4.937 4.340 0.187 0.000 0.284 43 L C 0.503 177.334 176.870 -0.066 0.000 1.013 43 L CA -0.716 54.201 54.840 0.129 0.000 0.824 43 L CB 1.074 43.233 42.059 0.166 0.000 1.221 43 L HN 0.617 nan 8.230 nan 0.000 0.418 44 N N 1.338 119.967 118.700 -0.119 0.000 2.439 44 N HA 0.109 4.961 4.740 0.187 0.000 0.249 44 N C 0.864 176.144 175.510 -0.383 0.000 1.003 44 N CA -0.257 52.471 53.050 -0.536 0.000 0.942 44 N CB 1.120 39.362 38.487 -0.408 0.000 1.115 44 N HN 0.728 nan 8.380 nan 0.000 0.505 45 T N 0.655 114.815 114.554 -0.658 0.000 3.107 45 T HA 0.148 4.610 4.350 0.187 0.000 0.249 45 T C 0.565 174.920 174.700 -0.576 0.000 1.096 45 T CA 0.253 61.809 62.100 -0.907 0.000 1.012 45 T CB -0.444 67.850 68.868 -0.957 0.000 0.977 45 T HN 0.858 nan 8.240 nan 0.000 0.527 46 N N 0.092 118.487 118.700 -0.508 0.000 2.965 46 N HA -0.169 4.683 4.740 0.187 0.000 0.232 46 N C -0.398 174.601 175.510 -0.852 0.000 0.913 46 N CA 1.158 53.870 53.050 -0.563 0.000 0.981 46 N CB -1.059 37.103 38.487 -0.542 0.000 1.077 46 N HN 0.539 nan 8.380 nan 0.000 0.589 47 H N -0.627 118.141 119.070 -0.503 0.000 2.777 47 H HA 0.475 5.146 4.556 0.192 0.000 0.244 47 H C 0.857 176.010 175.328 -0.291 0.000 1.185 47 H CA 0.753 56.480 56.048 -0.534 0.000 0.945 47 H CB 0.809 29.853 29.762 -1.196 0.000 1.994 47 H HN 0.421 nan 8.280 nan 0.000 0.638 48 G N 0.532 109.261 108.800 -0.119 0.000 2.375 48 G HA2 -0.051 4.021 3.960 0.187 0.000 0.663 48 G HA3 -0.051 4.021 3.960 0.187 0.000 0.663 48 G C -1.789 173.100 174.900 -0.018 0.000 1.391 48 G CA -1.099 44.029 45.100 0.046 0.000 0.949 48 G HN 0.253 nan 8.290 nan 0.000 0.646 49 H N -0.780 118.289 119.070 -0.002 0.000 2.502 49 H HA 0.793 5.476 4.556 0.212 0.000 0.338 49 H C 0.347 175.716 175.328 0.068 0.000 1.155 49 H CA -0.468 55.582 56.048 0.004 0.000 1.237 49 H CB 1.592 31.369 29.762 0.025 0.000 1.534 49 H HN 0.530 nan 8.280 nan 0.000 0.523 50 I N 2.749 123.413 120.570 0.158 0.000 2.439 50 I HA 0.117 4.399 4.170 0.187 0.000 0.285 50 I C -1.160 175.072 176.117 0.192 0.000 1.021 50 I CA -0.829 60.583 61.300 0.186 0.000 1.091 50 I CB 1.620 39.682 38.000 0.104 0.000 1.242 50 I HN 0.171 nan 8.210 nan 0.000 0.439 51 L N 8.357 129.711 121.223 0.218 0.000 2.265 51 L HA 0.507 4.959 4.340 0.187 0.000 0.289 51 L C -1.085 175.926 176.870 0.236 0.000 1.033 51 L CA -0.426 54.541 54.840 0.212 0.000 0.814 51 L CB 1.289 43.478 42.059 0.216 0.000 1.203 51 L HN 0.519 nan 8.230 nan 0.000 0.423 52 L N 5.438 126.795 121.223 0.225 0.000 2.272 52 L HA 0.493 4.945 4.340 0.187 0.000 0.284 52 L C -0.911 176.132 176.870 0.289 0.000 1.045 52 L CA 0.048 55.047 54.840 0.265 0.000 0.842 52 L CB 0.716 42.925 42.059 0.250 0.000 1.224 52 L HN 0.659 nan 8.230 nan 0.000 0.430 53 D N 3.806 124.383 120.400 0.295 0.000 2.412 53 D HA 0.165 4.918 4.640 0.187 0.000 0.224 53 D C -0.322 176.150 176.300 0.287 0.000 1.093 53 D CA -0.206 53.944 54.000 0.249 0.000 0.850 53 D CB 0.530 41.551 40.800 0.369 0.000 1.046 53 D HN 0.548 nan 8.370 nan 0.000 0.507 54 Y N 1.505 121.930 120.300 0.208 0.000 2.681 54 Y HA 0.244 4.900 4.550 0.178 0.000 0.267 54 Y C 1.464 177.490 175.900 0.210 0.000 1.166 54 Y CA -0.311 57.915 58.100 0.210 0.000 1.209 54 Y CB -0.333 38.244 38.460 0.194 0.000 1.161 54 Y HN 0.201 nan 8.280 nan 0.000 0.534 55 S N 0.176 115.901 115.700 0.043 0.000 2.453 55 S HA -0.055 4.527 4.470 0.187 0.000 0.231 55 S C 1.097 175.796 174.600 0.165 0.000 1.005 55 S CA 0.344 58.553 58.200 0.016 0.000 0.949 55 S CB -0.284 63.023 63.200 0.179 0.000 0.774 55 S HN 0.516 nan 8.310 nan 0.000 0.510 56 K N 1.873 122.446 120.400 0.289 0.000 2.745 56 K HA 0.258 4.690 4.320 0.187 0.000 0.223 56 K C -0.427 176.305 176.600 0.221 0.000 1.057 56 K CA -0.143 56.320 56.287 0.293 0.000 1.217 56 K CB -0.158 32.424 32.500 0.136 0.000 0.993 56 K HN 0.362 nan 8.250 nan 0.000 0.478 57 N N 0.917 119.747 118.700 0.217 0.000 2.430 57 N HA 0.227 5.079 4.740 0.187 0.000 0.298 57 N C -0.105 175.559 175.510 0.256 0.000 1.130 57 N CA -0.510 52.728 53.050 0.313 0.000 0.894 57 N CB 1.513 40.240 38.487 0.400 0.000 1.209 57 N HN 0.030 nan 8.380 nan 0.000 0.503 58 L N 2.085 123.552 121.223 0.406 0.000 2.436 58 L HA 0.116 4.568 4.340 0.187 0.000 0.244 58 L C 0.070 177.218 176.870 0.463 0.000 1.396 58 L CA -0.285 54.801 54.840 0.410 0.000 1.217 58 L CB -0.862 41.468 42.059 0.451 0.000 1.420 58 L HN 0.212 nan 8.230 nan 0.000 0.434 59 V N -2.132 117.880 119.914 0.164 0.000 3.078 59 V HA 0.887 5.119 4.120 0.187 0.000 0.311 59 V C -0.097 175.941 176.094 -0.094 0.000 1.138 59 V CA -0.452 61.849 62.300 0.001 0.000 1.007 59 V CB 2.069 33.842 31.823 -0.084 0.000 1.045 59 V HN 0.310 nan 8.190 nan 0.000 0.432 60 T N -0.948 113.580 114.554 -0.043 0.000 2.831 60 T HA 0.607 5.069 4.350 0.187 0.000 0.287 60 T C 0.632 175.429 174.700 0.161 0.000 1.070 60 T CA 0.152 62.284 62.100 0.054 0.000 1.010 60 T CB 1.909 70.821 68.868 0.074 0.000 1.264 60 T HN 0.766 nan 8.240 nan 0.000 0.532 61 E N 0.787 121.119 120.200 0.220 0.000 2.049 61 E HA -0.159 4.303 4.350 0.187 0.000 0.198 61 E C 1.887 178.457 176.600 -0.050 0.000 1.007 61 E CA 1.763 58.210 56.400 0.077 0.000 0.809 61 E CB -0.458 29.248 29.700 0.010 0.000 0.749 61 E HN 0.767 nan 8.360 nan 0.000 0.450 62 E N 0.518 120.652 120.200 -0.109 0.000 2.033 62 E HA -0.211 4.251 4.350 0.187 0.000 0.199 62 E C 2.228 178.604 176.600 -0.374 0.000 1.011 62 E CA 1.772 58.038 56.400 -0.222 0.000 0.815 62 E CB -0.222 29.311 29.700 -0.279 0.000 0.755 62 E HN 0.113 nan 8.360 nan 0.000 0.451 63 V N 1.375 120.943 119.914 -0.577 0.000 2.282 63 V HA -0.318 3.915 4.120 0.187 0.000 0.249 63 V C 2.397 178.186 176.094 -0.508 0.000 1.057 63 V CA 1.664 63.504 62.300 -0.767 0.000 1.032 63 V CB -0.441 30.850 31.823 -0.886 0.000 0.645 63 V HN 0.342 nan 8.190 nan 0.000 0.447 64 M N -0.638 118.797 119.600 -0.275 0.000 2.159 64 M HA -0.161 4.431 4.480 0.187 0.000 0.263 64 M C 2.172 178.385 176.300 -0.145 0.000 1.063 64 M CA 1.933 57.131 55.300 -0.169 0.000 1.110 64 M CB -1.524 31.074 32.600 -0.003 0.000 1.374 64 M HN 0.553 nan 8.290 nan 0.000 0.411 65 H N 0.368 119.307 119.070 -0.218 0.000 2.321 65 H HA -0.009 4.658 4.556 0.185 0.000 0.300 65 H C 1.947 177.160 175.328 -0.191 0.000 1.087 65 H CA 2.026 57.963 56.048 -0.185 0.000 1.319 65 H CB -0.033 29.625 29.762 -0.173 0.000 1.379 65 H HN 0.261 nan 8.280 nan 0.000 0.501 66 M N -0.473 118.956 119.600 -0.285 0.000 2.159 66 M HA -0.125 4.467 4.480 0.187 0.000 0.263 66 M C 2.261 178.401 176.300 -0.266 0.000 1.063 66 M CA 1.269 56.385 55.300 -0.307 0.000 1.110 66 M CB -0.131 32.286 32.600 -0.304 0.000 1.374 66 M HN 0.279 nan 8.290 nan 0.000 0.411 67 L N -0.100 120.956 121.223 -0.278 0.000 2.093 67 L HA -0.189 4.263 4.340 0.187 0.000 0.208 67 L C 2.274 179.039 176.870 -0.174 0.000 1.085 67 L CA 1.022 55.736 54.840 -0.210 0.000 0.755 67 L CB -0.520 41.390 42.059 -0.249 0.000 0.904 67 L HN 0.340 nan 8.230 nan 0.000 0.435 68 L N -0.818 120.284 121.223 -0.201 0.000 2.156 68 L HA -0.151 4.301 4.340 0.187 0.000 0.208 68 L C 2.081 178.837 176.870 -0.191 0.000 1.095 68 L CA 0.658 55.394 54.840 -0.174 0.000 0.770 68 L CB -0.500 41.464 42.059 -0.158 0.000 0.914 68 L HN 0.248 nan 8.230 nan 0.000 0.439 69 D N 0.250 120.491 120.400 -0.265 0.000 2.144 69 D HA -0.175 4.577 4.640 0.187 0.000 0.200 69 D C 2.208 178.426 176.300 -0.136 0.000 0.978 69 D CA 1.021 54.879 54.000 -0.237 0.000 0.833 69 D CB 0.039 40.653 40.800 -0.311 0.000 0.961 69 D HN 0.267 nan 8.370 nan 0.000 0.470 70 L N 0.540 121.696 121.223 -0.111 0.000 2.056 70 L HA -0.125 4.327 4.340 0.187 0.000 0.207 70 L C 2.247 179.080 176.870 -0.062 0.000 1.078 70 L CA 1.231 56.042 54.840 -0.048 0.000 0.749 70 L CB -0.155 41.905 42.059 0.000 0.000 0.901 70 L HN -0.063 nan 8.230 nan 0.000 0.433 71 A N 0.860 123.629 122.820 -0.084 0.000 1.908 71 A HA -0.249 4.183 4.320 0.187 0.000 0.218 71 A C 2.212 179.751 177.584 -0.074 0.000 1.181 71 A CA 2.144 54.130 52.037 -0.084 0.000 0.627 71 A CB -0.459 18.491 19.000 -0.083 0.000 0.818 71 A HN 0.622 nan 8.150 nan 0.000 0.445 72 K N 0.097 120.449 120.400 -0.079 0.000 2.167 72 K HA -0.036 4.396 4.320 0.187 0.000 0.203 72 K C 1.969 178.535 176.600 -0.057 0.000 1.052 72 K CA 1.430 57.674 56.287 -0.071 0.000 0.956 72 K CB -0.404 32.048 32.500 -0.080 0.000 0.735 72 K HN 0.519 nan 8.250 nan 0.000 0.451 73 S N 0.886 116.554 115.700 -0.053 0.000 2.489 73 S HA 0.052 4.634 4.470 0.187 0.000 0.228 73 S C 1.701 176.283 174.600 -0.031 0.000 0.995 73 S CA -0.032 58.147 58.200 -0.036 0.000 0.934 73 S CB 0.021 63.206 63.200 -0.025 0.000 0.771 73 S HN 0.151 nan 8.310 nan 0.000 0.522 74 R N 0.846 121.320 120.500 -0.042 0.000 2.334 74 R HA 0.278 4.730 4.340 0.187 0.000 0.216 74 R C 1.407 177.681 176.300 -0.044 0.000 0.905 74 R CA 0.506 56.578 56.100 -0.046 0.000 1.064 74 R CB -0.672 29.586 30.300 -0.070 0.000 1.046 74 R HN 0.618 nan 8.270 nan 0.000 0.508 75 G N 1.061 109.838 108.800 -0.040 0.000 2.198 75 G HA2 -0.268 3.804 3.960 0.187 0.000 0.257 75 G HA3 -0.268 3.804 3.960 0.187 0.000 0.257 75 G C 0.954 175.839 174.900 -0.025 0.000 1.042 75 G CA 0.405 45.486 45.100 -0.030 0.000 0.791 75 G HN 0.174 nan 8.290 nan 0.000 0.502 76 V N -0.069 119.823 119.914 -0.036 0.000 2.252 76 V HA -0.271 3.961 4.120 0.187 0.000 0.249 76 V C 2.678 178.788 176.094 0.027 0.000 1.056 76 V CA 3.018 65.313 62.300 -0.009 0.000 1.022 76 V CB -0.542 31.278 31.823 -0.005 0.000 0.641 76 V HN 0.694 nan 8.190 nan 0.000 0.445 77 E N 0.030 120.208 120.200 -0.036 0.000 2.058 77 E HA -0.241 4.221 4.350 0.187 0.000 0.194 77 E C 2.321 178.886 176.600 -0.060 0.000 0.997 77 E CA 1.403 57.749 56.400 -0.091 0.000 0.801 77 E CB -0.391 29.236 29.700 -0.122 0.000 0.746 77 E HN 0.619 nan 8.360 nan 0.000 0.450 78 A N 1.571 124.373 122.820 -0.030 0.000 1.877 78 A HA -0.154 4.278 4.320 0.187 0.000 0.216 78 A C 2.437 180.048 177.584 0.045 0.000 1.186 78 A CA 1.851 53.881 52.037 -0.011 0.000 0.620 78 A CB -0.798 18.197 19.000 -0.008 0.000 0.822 78 A HN 0.305 nan 8.150 nan 0.000 0.443 79 A N -0.420 122.457 122.820 0.094 0.000 1.940 79 A HA -0.209 4.223 4.320 0.187 0.000 0.219 79 A C 2.270 180.087 177.584 0.389 0.000 1.176 79 A CA 1.878 54.043 52.037 0.213 0.000 0.631 79 A CB -0.542 18.554 19.000 0.160 0.000 0.814 79 A HN 0.581 nan 8.150 nan 0.000 0.446 80 R N -0.550 120.156 120.500 0.345 0.000 2.070 80 R HA -0.154 4.298 4.340 0.187 0.000 0.233 80 R C 1.957 178.316 176.300 0.099 0.000 1.137 80 R CA 1.637 57.895 56.100 0.262 0.000 0.945 80 R CB -0.277 29.968 30.300 -0.092 0.000 0.845 80 R HN 0.461 nan 8.270 nan 0.000 0.430 81 E N 0.396 120.578 120.200 -0.029 0.000 2.118 81 E HA -0.135 4.327 4.350 0.187 0.000 0.195 81 E C 2.032 178.645 176.600 0.021 0.000 0.992 81 E CA 1.395 57.760 56.400 -0.059 0.000 0.804 81 E CB -0.168 29.471 29.700 -0.102 0.000 0.741 81 E HN 0.312 nan 8.360 nan 0.000 0.458 82 S N 0.957 116.685 115.700 0.046 0.000 2.383 82 S HA -0.165 4.417 4.470 0.187 0.000 0.229 82 S C 1.913 176.517 174.600 0.006 0.000 1.030 82 S CA 1.431 59.652 58.200 0.036 0.000 1.002 82 S CB -0.196 63.047 63.200 0.071 0.000 0.829 82 S HN 0.317 nan 8.310 nan 0.000 0.467 83 M N 0.306 119.920 119.600 0.023 0.000 2.077 83 M HA -0.065 4.527 4.480 0.187 0.000 0.261 83 M C 1.441 177.594 176.300 -0.246 0.000 1.070 83 M CA 1.718 56.920 55.300 -0.163 0.000 1.125 83 M CB -0.258 32.136 32.600 -0.343 0.000 1.339 83 M HN 0.237 nan 8.290 nan 0.000 0.409 84 F N 1.070 120.862 119.950 -0.263 0.000 2.333 84 F HA -0.122 4.518 4.527 0.189 0.000 0.300 84 F C 1.827 177.491 175.800 -0.227 0.000 1.083 84 F CA 1.007 58.855 58.000 -0.254 0.000 1.395 84 F CB -0.635 38.224 39.000 -0.236 0.000 1.056 84 F HN 0.329 nan 8.300 nan 0.000 0.529 85 N N -0.359 118.323 118.700 -0.030 0.000 2.398 85 N HA 0.092 4.944 4.740 0.187 0.000 0.188 85 N C 1.771 177.195 175.510 -0.144 0.000 1.122 85 N CA 0.999 54.001 53.050 -0.080 0.000 0.866 85 N CB 0.292 38.745 38.487 -0.057 0.000 0.970 85 N HN 0.315 nan 8.380 nan 0.000 0.462 86 G N 0.813 109.491 108.800 -0.205 0.000 2.176 86 G HA2 -0.272 3.801 3.960 0.187 0.000 0.253 86 G HA3 -0.272 3.801 3.960 0.187 0.000 0.253 86 G C -0.118 174.680 174.900 -0.170 0.000 0.979 86 G CA -0.166 44.780 45.100 -0.256 0.000 0.641 86 G HN 0.402 nan 8.290 nan 0.000 0.530 87 E N 0.288 120.422 120.200 -0.110 0.000 2.413 87 E HA 0.330 4.792 4.350 0.187 0.000 0.263 87 E C 0.230 176.805 176.600 -0.042 0.000 1.015 87 E CA -0.055 56.311 56.400 -0.056 0.000 0.916 87 E CB 0.365 30.051 29.700 -0.024 0.000 0.947 87 E HN 0.144 nan 8.360 nan 0.000 0.440 88 K N 2.873 123.271 120.400 -0.004 0.000 2.199 88 K HA 0.032 4.464 4.320 0.187 0.000 0.226 88 K C 0.860 177.496 176.600 0.061 0.000 1.237 88 K CA 0.084 56.389 56.287 0.030 0.000 1.170 88 K CB -0.579 31.955 32.500 0.056 0.000 1.418 88 K HN 0.454 nan 8.250 nan 0.000 0.255 89 I N -2.300 118.303 120.570 0.055 0.000 3.176 89 I HA -0.100 4.183 4.170 0.187 0.000 0.275 89 I C 0.514 176.748 176.117 0.195 0.000 1.298 89 I CA 0.612 61.987 61.300 0.125 0.000 1.445 89 I CB -0.111 37.985 38.000 0.161 0.000 1.075 89 I HN 0.320 nan 8.210 nan 0.000 0.482 90 N N 2.098 120.901 118.700 0.171 0.000 3.245 90 N HA 0.022 4.874 4.740 0.187 0.000 0.296 90 N C 1.506 177.143 175.510 0.212 0.000 1.254 90 N CA 0.369 53.567 53.050 0.246 0.000 1.190 90 N CB 0.402 39.022 38.487 0.221 0.000 1.460 90 N HN 0.442 nan 8.380 nan 0.000 0.538 91 S N 0.641 116.459 115.700 0.197 0.000 2.380 91 S HA -0.325 4.257 4.470 0.187 0.000 0.229 91 S C 2.127 176.833 174.600 0.178 0.000 1.050 91 S CA 2.222 60.519 58.200 0.161 0.000 1.100 91 S CB -1.360 61.923 63.200 0.138 0.000 0.984 91 S HN 0.659 nan 8.310 nan 0.000 0.434 92 T N 0.195 114.886 114.554 0.227 0.000 2.778 92 T HA -0.134 4.328 4.350 0.187 0.000 0.269 92 T C 1.409 176.306 174.700 0.327 0.000 1.050 92 T CA 1.673 63.937 62.100 0.274 0.000 1.137 92 T CB -0.609 68.529 68.868 0.451 0.000 0.860 92 T HN 0.712 nan 8.240 nan 0.000 0.468 93 E N 0.521 120.913 120.200 0.320 0.000 2.538 93 E HA 0.153 4.615 4.350 0.187 0.000 0.207 93 E C -0.064 176.655 176.600 0.198 0.000 1.002 93 E CA -0.047 56.530 56.400 0.294 0.000 0.952 93 E CB 0.179 30.037 29.700 0.264 0.000 1.031 93 E HN 0.496 nan 8.360 nan 0.000 0.476 94 D N 2.062 122.565 120.400 0.171 0.000 2.755 94 D HA -0.234 4.518 4.640 0.187 0.000 0.227 94 D C -0.550 175.828 176.300 0.130 0.000 1.211 94 D CA 0.915 54.993 54.000 0.130 0.000 0.663 94 D CB -0.535 40.329 40.800 0.107 0.000 0.983 94 D HN 0.115 nan 8.370 nan 0.000 0.407 95 R N -0.036 120.550 120.500 0.142 0.000 2.795 95 R HA 0.797 5.249 4.340 0.187 0.000 0.275 95 R C -0.479 175.896 176.300 0.125 0.000 0.981 95 R CA -0.377 55.815 56.100 0.153 0.000 0.917 95 R CB 1.324 31.728 30.300 0.173 0.000 1.202 95 R HN 0.148 nan 8.270 nan 0.000 0.469 96 A N 1.783 124.685 122.820 0.137 0.000 2.313 96 A HA 0.425 4.857 4.320 0.187 0.000 0.261 96 A C -0.646 176.959 177.584 0.036 0.000 1.090 96 A CA -0.366 51.689 52.037 0.030 0.000 0.807 96 A CB 0.876 19.828 19.000 -0.080 0.000 1.055 96 A HN 0.394 nan 8.150 nan 0.000 0.492 97 V N 1.864 121.681 119.914 -0.161 0.000 2.327 97 V HA 0.270 4.502 4.120 0.187 0.000 0.272 97 V C -0.344 175.502 176.094 -0.413 0.000 1.019 97 V CA 0.179 62.287 62.300 -0.319 0.000 0.814 97 V CB 0.254 31.607 31.823 -0.784 0.000 1.040 97 V HN 0.682 nan 8.190 nan 0.000 0.440 98 L N 4.705 125.821 121.223 -0.178 0.000 3.096 98 L HA 0.331 4.783 4.340 0.187 0.000 0.272 98 L C 1.742 178.549 176.870 -0.106 0.000 1.311 98 L CA -0.313 54.318 54.840 -0.348 0.000 0.943 98 L CB 0.076 41.729 42.059 -0.676 0.000 1.348 98 L HN 0.750 nan 8.230 nan 0.000 0.562 99 H N -0.654 118.403 119.070 -0.022 0.000 2.491 99 H HA -0.077 4.590 4.556 0.185 0.000 0.290 99 H C 1.927 177.192 175.328 -0.105 0.000 1.050 99 H CA 1.526 57.623 56.048 0.082 0.000 1.309 99 H CB -0.500 29.337 29.762 0.124 0.000 1.392 99 H HN 0.462 nan 8.280 nan 0.000 0.554 100 V N -0.532 119.073 119.914 -0.516 0.000 2.626 100 V HA 0.001 4.233 4.120 0.187 0.000 0.252 100 V C 2.790 178.726 176.094 -0.263 0.000 1.067 100 V CA 1.176 63.212 62.300 -0.440 0.000 1.081 100 V CB -1.092 30.258 31.823 -0.789 0.000 0.686 100 V HN 0.455 nan 8.190 nan 0.000 0.468 101 A N 0.930 123.599 122.820 -0.252 0.000 1.930 101 A HA 0.008 4.440 4.320 0.187 0.000 0.217 101 A C 2.213 179.789 177.584 -0.013 0.000 1.175 101 A CA 1.918 53.842 52.037 -0.188 0.000 0.627 101 A CB -0.651 18.122 19.000 -0.378 0.000 0.815 101 A HN 0.573 nan 8.150 nan 0.000 0.443 102 L N -0.246 121.060 121.223 0.138 0.000 2.079 102 L HA -0.184 4.268 4.340 0.187 0.000 0.210 102 L C 2.387 179.319 176.870 0.104 0.000 1.081 102 L CA 1.704 56.688 54.840 0.241 0.000 0.752 102 L CB -0.402 41.883 42.059 0.376 0.000 0.896 102 L HN 0.563 nan 8.230 nan 0.000 0.433 103 R N -0.423 120.053 120.500 -0.041 0.000 2.586 103 R HA 0.076 4.529 4.340 0.187 0.000 0.336 103 R C 0.173 176.311 176.300 -0.271 0.000 1.060 103 R CA -0.160 55.861 56.100 -0.132 0.000 1.079 103 R CB -0.778 29.383 30.300 -0.231 0.000 1.317 103 R HN 0.083 nan 8.270 nan 0.000 0.568 104 N N 2.141 120.692 118.700 -0.249 0.000 2.819 104 N HA 0.039 4.891 4.740 0.187 0.000 0.284 104 N C 0.374 175.623 175.510 -0.435 0.000 1.196 104 N CA -0.192 52.618 53.050 -0.400 0.000 1.114 104 N CB 0.378 38.769 38.487 -0.160 0.000 1.437 104 N HN 0.185 nan 8.380 nan 0.000 0.518 105 R N 0.394 120.478 120.500 -0.693 0.000 2.316 105 R HA 0.030 4.483 4.340 0.187 0.000 0.202 105 R C 0.884 177.100 176.300 -0.140 0.000 1.029 105 R CA 0.457 56.379 56.100 -0.295 0.000 1.018 105 R CB 0.104 30.303 30.300 -0.169 0.000 0.888 105 R HN 0.365 nan 8.270 nan 0.000 0.471 106 S N 1.016 116.639 115.700 -0.129 0.000 2.522 106 S HA -0.010 4.572 4.470 0.187 0.000 0.227 106 S C 0.499 175.109 174.600 0.018 0.000 0.986 106 S CA 0.107 58.355 58.200 0.079 0.000 0.929 106 S CB -0.040 63.297 63.200 0.229 0.000 0.769 106 S HN 0.372 nan 8.310 nan 0.000 0.529 107 N N 0.979 119.657 118.700 -0.035 0.000 2.713 107 N HA -0.132 4.720 4.740 0.187 0.000 0.251 107 N C -0.470 175.028 175.510 -0.021 0.000 1.117 107 N CA 0.999 54.033 53.050 -0.027 0.000 0.770 107 N CB -1.928 36.556 38.487 -0.004 0.000 1.137 107 N HN 0.335 nan 8.380 nan 0.000 0.566 108 T N 2.277 116.825 114.554 -0.010 0.000 2.928 108 T HA 0.171 4.634 4.350 0.187 0.000 0.305 108 T C -2.075 172.600 174.700 -0.042 0.000 1.035 108 T CA -0.343 61.748 62.100 -0.015 0.000 1.145 108 T CB 0.829 69.698 68.868 0.002 0.000 0.963 108 T HN 0.016 nan 8.240 nan 0.000 0.545 109 P HA 0.209 nan 4.420 nan 0.000 0.266 109 P C -0.502 176.740 177.300 -0.096 0.000 1.195 109 P CA 0.200 63.258 63.100 -0.071 0.000 0.768 109 P CB 0.280 31.945 31.700 -0.058 0.000 0.838 110 I N 2.512 122.999 120.570 -0.138 0.000 2.719 110 I HA 0.103 4.385 4.170 0.187 0.000 0.275 110 I C -0.223 175.765 176.117 -0.216 0.000 1.228 110 I CA -0.831 60.356 61.300 -0.189 0.000 1.035 110 I CB 1.486 39.328 38.000 -0.265 0.000 1.286 110 I HN 0.079 nan 8.210 nan 0.000 0.531 111 V N 6.795 126.613 119.914 -0.159 0.000 2.529 111 V HA 0.195 4.427 4.120 0.187 0.000 0.292 111 V C -0.159 175.834 176.094 -0.169 0.000 1.028 111 V CA 0.548 62.763 62.300 -0.140 0.000 1.074 111 V CB 1.425 33.192 31.823 -0.094 0.000 0.958 111 V HN 0.358 nan 8.190 nan 0.000 0.481 112 V N 7.203 127.015 119.914 -0.169 0.000 2.326 112 V HA 0.298 4.530 4.120 0.187 0.000 0.281 112 V C 0.452 176.507 176.094 -0.065 0.000 1.015 112 V CA 0.073 62.274 62.300 -0.165 0.000 0.823 112 V CB 1.014 32.685 31.823 -0.253 0.000 1.009 112 V HN 1.238 nan 8.190 nan 0.000 0.436 113 D N 3.981 124.353 120.400 -0.046 0.000 2.755 113 D HA -0.134 4.618 4.640 0.187 0.000 0.228 113 D C 0.781 177.079 176.300 -0.004 0.000 1.172 113 D CA 1.796 55.790 54.000 -0.011 0.000 0.630 113 D CB -0.827 39.984 40.800 0.019 0.000 1.040 113 D HN 1.002 nan 8.370 nan 0.000 0.418 114 G N -0.995 107.793 108.800 -0.021 0.000 2.123 114 G HA2 -0.008 4.064 3.960 0.187 0.000 0.100 114 G HA3 -0.008 4.064 3.960 0.187 0.000 0.100 114 G C -0.601 174.283 174.900 -0.026 0.000 1.023 114 G CA -0.197 44.895 45.100 -0.014 0.000 1.101 114 G HN 0.414 nan 8.290 nan 0.000 0.331 115 K N 0.837 121.221 120.400 -0.027 0.000 2.168 115 K HA 0.503 4.935 4.320 0.187 0.000 0.239 115 K C -1.217 175.342 176.600 -0.068 0.000 0.999 115 K CA -0.572 55.693 56.287 -0.036 0.000 0.900 115 K CB 1.782 34.271 32.500 -0.019 0.000 1.111 115 K HN 0.321 nan 8.250 nan 0.000 0.452 116 D N 0.717 121.074 120.400 -0.072 0.000 2.389 116 D HA -0.012 4.740 4.640 0.187 0.000 0.247 116 D C 0.981 177.206 176.300 -0.124 0.000 1.128 116 D CA -0.136 53.801 54.000 -0.105 0.000 0.884 116 D CB 1.293 42.044 40.800 -0.081 0.000 1.194 116 D HN 0.251 nan 8.370 nan 0.000 0.441 117 V N 1.863 121.659 119.914 -0.196 0.000 2.951 117 V HA -0.080 4.152 4.120 0.187 0.000 0.255 117 V C 2.039 178.028 176.094 -0.176 0.000 1.088 117 V CA 0.313 62.477 62.300 -0.228 0.000 1.109 117 V CB -0.559 31.020 31.823 -0.407 0.000 0.724 117 V HN 0.484 nan 8.190 nan 0.000 0.471 118 M N 1.404 120.922 119.600 -0.136 0.000 2.108 118 M HA -0.062 4.530 4.480 0.187 0.000 0.257 118 M C 0.378 176.666 176.300 -0.020 0.000 1.071 118 M CA 2.107 57.365 55.300 -0.070 0.000 1.093 118 M CB -2.643 29.922 32.600 -0.059 0.000 1.345 118 M HN 0.371 nan 8.290 nan 0.000 0.403 119 P HA -0.178 nan 4.420 nan 0.000 0.216 119 P C 1.324 178.655 177.300 0.052 0.000 1.150 119 P CA 1.452 64.564 63.100 0.019 0.000 0.843 119 P CB -0.161 31.546 31.700 0.010 0.000 0.787 120 E N -0.360 119.852 120.200 0.021 0.000 2.112 120 E HA -0.042 4.420 4.350 0.187 0.000 0.190 120 E C 2.249 178.956 176.600 0.178 0.000 0.979 120 E CA 0.537 56.995 56.400 0.098 0.000 0.814 120 E CB -0.777 28.927 29.700 0.006 0.000 0.762 120 E HN 0.090 nan 8.360 nan 0.000 0.460 121 V N 2.582 122.517 119.914 0.034 0.000 2.295 121 V HA -0.250 3.982 4.120 0.187 0.000 0.246 121 V C 1.892 178.153 176.094 0.278 0.000 1.049 121 V CA 1.700 64.120 62.300 0.201 0.000 1.024 121 V CB -0.486 31.414 31.823 0.128 0.000 0.648 121 V HN 0.226 nan 8.190 nan 0.000 0.447 122 N N 0.031 118.841 118.700 0.183 0.000 2.396 122 N HA -0.121 4.731 4.740 0.187 0.000 0.180 122 N C 1.804 177.432 175.510 0.198 0.000 1.028 122 N CA 0.836 53.998 53.050 0.185 0.000 0.893 122 N CB -0.185 38.376 38.487 0.123 0.000 0.967 122 N HN 0.377 nan 8.380 nan 0.000 0.440 123 K N 1.491 122.011 120.400 0.199 0.000 2.025 123 K HA 0.029 4.461 4.320 0.187 0.000 0.207 123 K C 1.791 178.521 176.600 0.216 0.000 1.049 123 K CA 0.886 57.283 56.287 0.182 0.000 0.933 123 K CB -0.569 32.035 32.500 0.174 0.000 0.714 123 K HN -0.128 nan 8.250 nan 0.000 0.438 124 V N 1.377 121.474 119.914 0.305 0.000 2.295 124 V HA -0.223 4.009 4.120 0.187 0.000 0.246 124 V C 2.396 178.687 176.094 0.327 0.000 1.049 124 V CA 1.781 64.272 62.300 0.319 0.000 1.024 124 V CB -0.470 31.590 31.823 0.394 0.000 0.648 124 V HN 0.260 nan 8.190 nan 0.000 0.447 125 L N -0.094 121.345 121.223 0.359 0.000 2.013 125 L HA -0.240 4.212 4.340 0.187 0.000 0.212 125 L C 2.455 179.463 176.870 0.230 0.000 1.073 125 L CA 1.839 56.939 54.840 0.433 0.000 0.753 125 L CB -0.828 41.515 42.059 0.474 0.000 0.890 125 L HN 0.376 nan 8.230 nan 0.000 0.432 126 D N -0.107 120.386 120.400 0.155 0.000 2.117 126 D HA -0.212 4.540 4.640 0.187 0.000 0.197 126 D C 2.094 178.399 176.300 0.008 0.000 0.987 126 D CA 1.234 55.253 54.000 0.032 0.000 0.829 126 D CB -0.085 40.756 40.800 0.069 0.000 0.961 126 D HN 0.277 nan 8.370 nan 0.000 0.460 127 K N 0.283 120.749 120.400 0.109 0.000 2.057 127 K HA -0.098 4.334 4.320 0.187 0.000 0.207 127 K C 2.245 179.025 176.600 0.298 0.000 1.049 127 K CA 0.831 57.214 56.287 0.160 0.000 0.931 127 K CB -0.023 32.549 32.500 0.120 0.000 0.714 127 K HN 0.035 nan 8.250 nan 0.000 0.440 128 M N 0.648 120.412 119.600 0.273 0.000 2.086 128 M HA -0.199 4.393 4.480 0.187 0.000 0.261 128 M C 2.371 178.600 176.300 -0.119 0.000 1.067 128 M CA 1.778 57.164 55.300 0.143 0.000 1.116 128 M CB -0.252 32.450 32.600 0.168 0.000 1.348 128 M HN 0.099 nan 8.290 nan 0.000 0.407 129 K N 0.512 120.537 120.400 -0.625 0.000 2.032 129 K HA -0.166 4.266 4.320 0.187 0.000 0.209 129 K C 1.970 178.398 176.600 -0.288 0.000 1.048 129 K CA 1.599 57.327 56.287 -0.933 0.000 0.927 129 K CB -0.172 31.524 32.500 -1.338 0.000 0.712 129 K HN 0.281 nan 8.250 nan 0.000 0.441 130 A N 0.849 123.597 122.820 -0.121 0.000 1.892 130 A HA -0.216 4.216 4.320 0.187 0.000 0.218 130 A C 2.042 179.693 177.584 0.111 0.000 1.188 130 A CA 1.711 53.761 52.037 0.021 0.000 0.631 130 A CB -0.943 18.104 19.000 0.079 0.000 0.822 130 A HN 0.544 nan 8.150 nan 0.000 0.447 131 F N 0.537 120.504 119.950 0.029 0.000 2.102 131 F HA -0.211 4.428 4.527 0.186 0.000 0.298 131 F C 2.521 178.280 175.800 -0.069 0.000 1.105 131 F CA 1.336 59.355 58.000 0.030 0.000 1.239 131 F CB -0.876 38.192 39.000 0.113 0.000 0.991 131 F HN 0.321 nan 8.300 nan 0.000 0.474 132 C N 0.428 119.616 119.300 -0.186 0.000 2.413 132 C HA -0.211 4.361 4.460 0.187 0.000 0.276 132 C C 2.805 177.673 174.990 -0.203 0.000 1.248 132 C CA 1.302 60.162 59.018 -0.263 0.000 1.742 132 C CB -1.221 26.465 27.740 -0.090 0.000 2.017 132 C HN 0.558 nan 8.230 nan 0.000 0.481 133 Q N 1.042 120.774 119.800 -0.113 0.000 2.096 133 Q HA -0.169 4.283 4.340 0.187 0.000 0.204 133 Q C 2.449 178.413 176.000 -0.060 0.000 0.982 133 Q CA 1.642 57.409 55.803 -0.060 0.000 0.850 133 Q CB -0.384 28.337 28.738 -0.028 0.000 0.901 133 Q HN 0.627 nan 8.270 nan 0.000 0.422 134 R N -0.606 119.855 120.500 -0.064 0.000 2.075 134 R HA -0.070 4.382 4.340 0.187 0.000 0.232 134 R C 2.378 178.658 176.300 -0.033 0.000 1.126 134 R CA 1.383 57.486 56.100 0.005 0.000 0.963 134 R CB -0.330 30.053 30.300 0.138 0.000 0.858 134 R HN 0.162 nan 8.270 nan 0.000 0.435 135 V N 1.153 120.914 119.914 -0.254 0.000 2.407 135 V HA -0.157 4.075 4.120 0.187 0.000 0.245 135 V C 2.372 178.381 176.094 -0.142 0.000 1.041 135 V CA 1.478 63.618 62.300 -0.267 0.000 1.040 135 V CB -0.409 31.039 31.823 -0.625 0.000 0.671 135 V HN 0.279 nan 8.190 nan 0.000 0.455 136 R N 0.890 121.307 120.500 -0.139 0.000 2.115 136 R HA -0.071 4.382 4.340 0.187 0.000 0.226 136 R C 2.522 178.801 176.300 -0.036 0.000 1.100 136 R CA 1.554 57.608 56.100 -0.076 0.000 0.980 136 R CB -0.590 29.670 30.300 -0.066 0.000 0.875 136 R HN 0.690 nan 8.270 nan 0.000 0.445 137 S N -0.828 114.856 115.700 -0.027 0.000 2.436 137 S HA 0.052 4.634 4.470 0.187 0.000 0.228 137 S C 1.546 176.149 174.600 0.005 0.000 1.014 137 S CA 0.926 59.123 58.200 -0.006 0.000 0.950 137 S CB 0.386 63.587 63.200 0.001 0.000 0.784 137 S HN 0.483 nan 8.310 nan 0.000 0.504 138 G N 0.897 109.705 108.800 0.013 0.000 2.192 138 G HA2 -0.232 3.841 3.960 0.187 0.000 0.193 138 G HA3 -0.232 3.841 3.960 0.187 0.000 0.193 138 G C 0.518 175.443 174.900 0.041 0.000 0.999 138 G CA 0.465 45.581 45.100 0.027 0.000 0.659 138 G HN 0.461 nan 8.290 nan 0.000 0.503 139 D N -0.244 120.185 120.400 0.049 0.000 2.087 139 D HA -0.097 4.655 4.640 0.187 0.000 0.192 139 D C 0.831 177.177 176.300 0.077 0.000 0.993 139 D CA 0.609 54.642 54.000 0.054 0.000 0.828 139 D CB -0.130 40.710 40.800 0.067 0.000 0.968 139 D HN 0.377 nan 8.370 nan 0.000 0.448 140 W N 2.323 123.588 121.300 -0.058 0.000 2.397 140 W HA 0.184 4.957 4.660 0.188 0.000 0.327 140 W C 0.003 176.493 176.519 -0.049 0.000 1.421 140 W CA -0.154 57.161 57.345 -0.049 0.000 1.288 140 W CB 0.372 29.771 29.460 -0.103 0.000 1.312 140 W HN -0.188 nan 8.180 nan 0.000 0.559 141 K N 3.733 123.972 120.400 -0.268 0.000 2.203 141 K HA 0.599 5.031 4.320 0.187 0.000 0.251 141 K C 0.215 176.732 176.600 -0.137 0.000 0.944 141 K CA -0.444 55.769 56.287 -0.124 0.000 0.829 141 K CB 1.479 33.907 32.500 -0.119 0.000 1.125 141 K HN 0.483 nan 8.250 nan 0.000 0.430 142 G N 1.308 110.104 108.800 -0.007 0.000 2.537 142 G HA2 0.089 4.161 3.960 0.187 0.000 0.273 142 G HA3 0.089 4.161 3.960 0.187 0.000 0.273 142 G C 0.429 175.415 174.900 0.143 0.000 1.189 142 G CA -0.112 45.021 45.100 0.055 0.000 0.881 142 G HN 0.834 nan 8.290 nan 0.000 0.535 143 Y N -0.789 119.739 120.300 0.380 0.000 2.298 143 Y HA -0.175 4.487 4.550 0.187 0.000 0.287 143 Y C 2.168 178.161 175.900 0.155 0.000 1.164 143 Y CA 1.657 59.916 58.100 0.265 0.000 1.229 143 Y CB -0.620 38.065 38.460 0.375 0.000 0.977 143 Y HN 0.382 nan 8.280 nan 0.000 0.538 144 T N -3.029 111.248 114.554 -0.462 0.000 3.244 144 T HA 0.462 4.924 4.350 0.187 0.000 0.254 144 T C 1.410 176.025 174.700 -0.142 0.000 1.024 144 T CA 0.084 61.960 62.100 -0.374 0.000 0.920 144 T CB -0.455 68.103 68.868 -0.516 0.000 1.042 144 T HN 0.957 nan 8.240 nan 0.000 0.572 145 G N 1.354 110.112 108.800 -0.071 0.000 2.168 145 G HA2 -0.269 3.803 3.960 0.187 0.000 0.257 145 G HA3 -0.269 3.803 3.960 0.187 0.000 0.257 145 G C -0.050 174.832 174.900 -0.030 0.000 0.997 145 G CA 0.255 45.330 45.100 -0.041 0.000 0.708 145 G HN 0.659 nan 8.290 nan 0.000 0.520 146 K N 0.215 120.601 120.400 -0.024 0.000 2.095 146 K HA 0.530 4.962 4.320 0.187 0.000 0.252 146 K C 0.462 177.083 176.600 0.034 0.000 0.977 146 K CA -0.400 55.889 56.287 0.003 0.000 0.900 146 K CB 0.883 33.387 32.500 0.005 0.000 1.060 146 K HN 0.097 nan 8.250 nan 0.000 0.449 147 T N 2.185 116.760 114.554 0.036 0.000 2.910 147 T HA 0.188 4.650 4.350 0.187 0.000 0.293 147 T C 0.466 175.203 174.700 0.062 0.000 1.015 147 T CA -0.596 61.533 62.100 0.048 0.000 1.094 147 T CB 0.393 69.280 68.868 0.032 0.000 0.968 147 T HN 0.240 nan 8.240 nan 0.000 0.521 148 I N 3.940 124.549 120.570 0.065 0.000 2.598 148 I HA 0.072 4.354 4.170 0.187 0.000 0.284 148 I C 1.793 177.928 176.117 0.029 0.000 1.140 148 I CA 0.424 61.752 61.300 0.047 0.000 1.420 148 I CB 0.377 38.376 38.000 -0.001 0.000 1.387 148 I HN 0.890 nan 8.210 nan 0.000 0.553 149 T N 0.873 115.453 114.554 0.044 0.000 2.969 149 T HA 0.239 4.701 4.350 0.187 0.000 0.250 149 T C 0.215 174.961 174.700 0.076 0.000 1.021 149 T CA -0.176 61.957 62.100 0.056 0.000 1.003 149 T CB 0.218 69.129 68.868 0.072 0.000 1.040 149 T HN 0.467 nan 8.240 nan 0.000 0.492 150 D N 0.460 120.893 120.400 0.055 0.000 2.896 150 D HA 0.610 5.362 4.640 0.187 0.000 0.241 150 D C -1.543 174.723 176.300 -0.056 0.000 1.188 150 D CA -0.482 53.574 54.000 0.093 0.000 0.879 150 D CB 2.771 43.636 40.800 0.109 0.000 1.553 150 D HN 0.028 nan 8.370 nan 0.000 0.515 151 V N 2.910 122.804 119.914 -0.034 0.000 2.409 151 V HA 0.480 4.712 4.120 0.187 0.000 0.291 151 V C -0.623 175.344 176.094 -0.212 0.000 1.020 151 V CA -0.656 61.531 62.300 -0.187 0.000 0.848 151 V CB 1.230 32.943 31.823 -0.185 0.000 0.990 151 V HN 0.433 nan 8.190 nan 0.000 0.430 152 I N 4.872 125.201 120.570 -0.402 0.000 2.355 152 I HA 0.374 4.656 4.170 0.187 0.000 0.288 152 I C 0.203 176.151 176.117 -0.281 0.000 0.999 152 I CA -0.096 60.983 61.300 -0.369 0.000 1.163 152 I CB 1.376 39.045 38.000 -0.551 0.000 1.316 152 I HN 0.521 nan 8.210 nan 0.000 0.454 153 N N 7.504 125.984 118.700 -0.367 0.000 2.434 153 N HA 0.446 5.298 4.740 0.187 0.000 0.272 153 N C -1.159 174.300 175.510 -0.086 0.000 1.040 153 N CA -0.253 52.648 53.050 -0.248 0.000 0.956 153 N CB 1.107 39.355 38.487 -0.398 0.000 1.108 153 N HN 0.502 nan 8.380 nan 0.000 0.481 154 I N 2.703 123.272 120.570 -0.003 0.000 2.411 154 I HA 0.477 4.759 4.170 0.187 0.000 0.284 154 I C 0.519 176.639 176.117 0.004 0.000 1.012 154 I CA -0.553 60.754 61.300 0.012 0.000 1.119 154 I CB 1.613 39.633 38.000 0.034 0.000 1.261 154 I HN 0.563 nan 8.210 nan 0.000 0.448 155 G N 6.110 114.922 108.800 0.019 0.000 2.506 155 G HA2 0.660 4.732 3.960 0.187 0.000 0.292 155 G HA3 0.660 4.732 3.960 0.187 0.000 0.292 155 G C -2.072 172.842 174.900 0.024 0.000 1.425 155 G CA -0.425 44.681 45.100 0.010 0.000 0.788 155 G HN 0.454 nan 8.290 nan 0.000 0.490 156 I N -0.552 120.023 120.570 0.009 0.000 2.994 156 I HA 0.622 4.904 4.170 0.187 0.000 0.306 156 I C 0.995 177.105 176.117 -0.011 0.000 1.195 156 I CA 0.710 62.015 61.300 0.008 0.000 1.001 156 I CB 2.024 40.026 38.000 0.003 0.000 1.244 156 I HN 1.823 nan 8.210 nan 0.000 0.437 157 G N 3.580 112.363 108.800 -0.028 0.000 2.591 157 G HA2 -0.326 3.746 3.960 0.187 0.000 0.298 157 G HA3 -0.326 3.746 3.960 0.187 0.000 0.298 157 G C 0.882 175.737 174.900 -0.075 0.000 1.195 157 G CA 0.428 45.492 45.100 -0.060 0.000 0.989 157 G HN 1.286 nan 8.290 nan 0.000 0.551 158 G N -0.590 108.165 108.800 -0.074 0.000 2.470 158 G HA2 0.138 4.210 3.960 0.187 0.000 0.220 158 G HA3 0.138 4.210 3.960 0.187 0.000 0.220 158 G C 1.733 176.604 174.900 -0.049 0.000 1.121 158 G CA 1.896 46.950 45.100 -0.077 0.000 0.766 158 G HN 1.213 nan 8.290 nan 0.000 0.553 159 S N -0.472 115.215 115.700 -0.021 0.000 2.631 159 S HA 0.156 4.738 4.470 0.187 0.000 0.217 159 S C 1.141 175.746 174.600 0.009 0.000 0.958 159 S CA 0.756 58.949 58.200 -0.011 0.000 0.920 159 S CB 0.213 63.426 63.200 0.023 0.000 0.776 159 S HN 0.652 nan 8.310 nan 0.000 0.517 160 D N 0.016 120.412 120.400 -0.007 0.000 2.954 160 D HA 0.097 4.849 4.640 0.187 0.000 0.266 160 D C 1.518 177.761 176.300 -0.094 0.000 1.277 160 D CA -0.183 53.828 54.000 0.017 0.000 1.130 160 D CB -0.649 40.175 40.800 0.039 0.000 1.440 160 D HN 0.063 nan 8.370 nan 0.000 0.427 161 L N 1.223 122.387 121.223 -0.099 0.000 2.079 161 L HA 0.180 4.632 4.340 0.187 0.000 0.210 161 L C 2.123 178.920 176.870 -0.121 0.000 1.081 161 L CA 2.535 57.303 54.840 -0.120 0.000 0.752 161 L CB -1.092 40.912 42.059 -0.092 0.000 0.896 161 L HN 0.305 nan 8.230 nan 0.000 0.433 162 G N -0.512 108.251 108.800 -0.061 0.000 2.511 162 G HA2 -0.218 3.854 3.960 0.187 0.000 0.216 162 G HA3 -0.218 3.854 3.960 0.187 0.000 0.216 162 G C -0.593 174.096 174.900 -0.351 0.000 1.218 162 G CA 0.905 45.881 45.100 -0.206 0.000 0.788 162 G HN 0.355 nan 8.290 nan 0.000 0.560 163 P HA -0.054 nan 4.420 nan 0.000 0.218 163 P C 2.072 179.048 177.300 -0.541 0.000 1.148 163 P CA 0.421 63.398 63.100 -0.205 0.000 0.822 163 P CB -0.037 31.719 31.700 0.094 0.000 0.784 164 L N -0.953 119.667 121.223 -1.006 0.000 2.027 164 L HA -0.104 4.348 4.340 0.187 0.000 0.206 164 L C 1.950 178.453 176.870 -0.610 0.000 1.074 164 L CA 2.137 56.173 54.840 -1.341 0.000 0.745 164 L CB -1.308 40.098 42.059 -1.088 0.000 0.898 164 L HN 0.056 nan 8.230 nan 0.000 0.433 165 M N -0.474 118.855 119.600 -0.452 0.000 2.117 165 M HA -0.145 4.447 4.480 0.187 0.000 0.262 165 M C 2.126 178.264 176.300 -0.270 0.000 1.065 165 M CA 1.712 56.810 55.300 -0.337 0.000 1.114 165 M CB -0.554 31.836 32.600 -0.351 0.000 1.361 165 M HN 0.164 nan 8.290 nan 0.000 0.408 166 V N 0.686 120.416 119.914 -0.307 0.000 2.379 166 V HA -0.222 4.011 4.120 0.187 0.000 0.245 166 V C 2.579 178.615 176.094 -0.098 0.000 1.044 166 V CA 2.190 64.364 62.300 -0.210 0.000 1.036 166 V CB -1.419 30.253 31.823 -0.253 0.000 0.664 166 V HN 0.664 nan 8.190 nan 0.000 0.453 167 T N -2.320 112.186 114.554 -0.081 0.000 2.881 167 T HA -0.172 4.290 4.350 0.187 0.000 0.270 167 T C 1.688 176.424 174.700 0.060 0.000 1.068 167 T CA 1.243 63.377 62.100 0.057 0.000 1.131 167 T CB -0.233 68.669 68.868 0.057 0.000 0.871 167 T HN 0.401 nan 8.240 nan 0.000 0.479 168 E N 1.627 121.816 120.200 -0.017 0.000 2.072 168 E HA 0.111 4.573 4.350 0.187 0.000 0.190 168 E C 2.631 179.308 176.600 0.127 0.000 0.982 168 E CA 1.226 57.673 56.400 0.079 0.000 0.803 168 E CB -0.620 29.078 29.700 -0.003 0.000 0.755 168 E HN 0.674 nan 8.360 nan 0.000 0.453 169 A N 0.800 123.647 122.820 0.044 0.000 1.969 169 A HA -0.057 4.375 4.320 0.187 0.000 0.218 169 A C 1.929 179.467 177.584 -0.076 0.000 1.169 169 A CA 0.799 52.867 52.037 0.052 0.000 0.635 169 A CB -0.265 18.755 19.000 0.032 0.000 0.810 169 A HN 0.165 nan 8.150 nan 0.000 0.445 170 L N -1.044 120.152 121.223 -0.045 0.000 2.928 170 L HA 0.194 4.646 4.340 0.187 0.000 0.246 170 L C 1.580 178.462 176.870 0.021 0.000 1.239 170 L CA -0.117 54.735 54.840 0.019 0.000 1.035 170 L CB 0.006 42.072 42.059 0.011 0.000 1.360 170 L HN 0.316 nan 8.230 nan 0.000 0.529 171 K N 1.504 121.821 120.400 -0.140 0.000 2.103 171 K HA -0.137 4.295 4.320 0.187 0.000 0.207 171 K C -0.673 175.838 176.600 -0.149 0.000 1.048 171 K CA 1.461 57.713 56.287 -0.058 0.000 0.930 171 K CB -0.354 32.169 32.500 0.038 0.000 0.716 171 K HN 0.200 nan 8.250 nan 0.000 0.444 172 P HA -0.125 nan 4.420 nan 0.000 0.228 172 P C -0.222 176.778 177.300 -0.500 0.000 1.151 172 P CA 1.075 63.942 63.100 -0.388 0.000 0.770 172 P CB 0.100 31.462 31.700 -0.565 0.000 0.786 173 Y N -1.547 118.649 120.300 -0.172 0.000 2.607 173 Y HA 0.153 4.816 4.550 0.188 0.000 0.266 173 Y C 1.557 177.339 175.900 -0.196 0.000 1.178 173 Y CA -0.068 57.944 58.100 -0.147 0.000 1.226 173 Y CB -0.473 37.917 38.460 -0.117 0.000 1.144 173 Y HN -0.016 nan 8.280 nan 0.000 0.528 174 S N -1.844 113.743 115.700 -0.189 0.000 2.679 174 S HA 0.095 4.677 4.470 0.187 0.000 0.233 174 S C 0.582 175.042 174.600 -0.234 0.000 0.951 174 S CA -0.488 57.471 58.200 -0.402 0.000 0.973 174 S CB -0.177 62.477 63.200 -0.909 0.000 0.778 174 S HN 0.166 nan 8.310 nan 0.000 0.477 175 S N 0.917 116.539 115.700 -0.131 0.000 2.516 175 S HA 0.463 5.045 4.470 0.187 0.000 0.282 175 S C 1.513 176.076 174.600 -0.062 0.000 1.286 175 S CA 0.781 58.932 58.200 -0.081 0.000 1.066 175 S CB -0.294 62.869 63.200 -0.063 0.000 0.884 175 S HN 1.394 nan 8.310 nan 0.000 0.491 176 G N 3.572 112.345 108.800 -0.046 0.000 2.299 176 G HA2 -0.190 3.882 3.960 0.187 0.000 0.237 176 G HA3 -0.190 3.882 3.960 0.187 0.000 0.237 176 G C 0.567 175.449 174.900 -0.031 0.000 1.027 176 G CA 0.077 45.159 45.100 -0.030 0.000 0.619 176 G HN 1.278 nan 8.290 nan 0.000 0.513 177 G N 1.428 110.197 108.800 -0.053 0.000 2.572 177 G HA2 0.618 4.690 3.960 0.187 0.000 0.261 177 G HA3 0.618 4.690 3.960 0.187 0.000 0.261 177 G C -1.246 173.665 174.900 0.019 0.000 1.197 177 G CA -0.038 45.044 45.100 -0.030 0.000 0.870 177 G HN 0.435 nan 8.290 nan 0.000 0.548 178 P HA 0.244 nan 4.420 nan 0.000 0.277 178 P C -0.283 177.070 177.300 0.088 0.000 1.271 178 P CA -0.573 62.554 63.100 0.044 0.000 0.795 178 P CB 1.220 32.921 31.700 0.002 0.000 1.101 179 R N -0.296 120.236 120.500 0.054 0.000 2.594 179 R HA 0.399 4.851 4.340 0.187 0.000 0.272 179 R C -0.388 175.811 176.300 -0.168 0.000 1.074 179 R CA -0.502 55.566 56.100 -0.053 0.000 1.105 179 R CB 0.361 30.635 30.300 -0.043 0.000 1.008 179 R HN 0.266 nan 8.270 nan 0.000 0.472 180 V N 2.446 122.089 119.914 -0.453 0.000 2.555 180 V HA 0.408 4.640 4.120 0.187 0.000 0.302 180 V C -0.944 174.761 176.094 -0.649 0.000 1.038 180 V CA -0.792 61.217 62.300 -0.485 0.000 0.887 180 V CB 1.415 32.909 31.823 -0.549 0.000 0.991 180 V HN 0.681 nan 8.190 nan 0.000 0.434 181 W N 3.082 124.066 121.300 -0.527 0.000 2.844 181 W HA 0.784 5.557 4.660 0.188 0.000 0.340 181 W C -1.091 175.020 176.519 -0.679 0.000 1.093 181 W CA -0.707 56.401 57.345 -0.395 0.000 1.212 181 W CB 1.485 30.770 29.460 -0.292 0.000 1.422 181 W HN 0.322 nan 8.180 nan 0.000 0.515 182 F N 1.931 121.921 119.950 0.066 0.000 2.507 182 F HA 0.613 5.252 4.527 0.187 0.000 0.328 182 F C -0.314 175.397 175.800 -0.148 0.000 1.136 182 F CA -1.212 56.774 58.000 -0.023 0.000 0.930 182 F CB 1.344 40.330 39.000 -0.022 0.000 1.166 182 F HN -0.158 nan 8.300 nan 0.000 0.436 183 V N 2.679 122.530 119.914 -0.105 0.000 2.495 183 V HA 0.487 4.720 4.120 0.187 0.000 0.298 183 V C 0.006 176.027 176.094 -0.122 0.000 1.031 183 V CA -0.146 61.901 62.300 -0.421 0.000 0.871 183 V CB 1.614 33.270 31.823 -0.277 0.000 0.988 183 V HN 0.939 nan 8.190 nan 0.000 0.432 184 S N 2.515 118.230 115.700 0.025 0.000 3.113 184 S HA 0.155 4.737 4.470 0.187 0.000 0.265 184 S C 0.615 175.327 174.600 0.188 0.000 1.079 184 S CA -0.224 58.068 58.200 0.153 0.000 0.892 184 S CB -0.094 63.214 63.200 0.179 0.000 0.880 184 S HN 0.546 nan 8.310 nan 0.000 0.444 185 N N 1.659 120.575 118.700 0.360 0.000 2.492 185 N HA 0.191 5.043 4.740 0.187 0.000 0.260 185 N C 0.675 176.261 175.510 0.127 0.000 1.215 185 N CA -0.092 53.060 53.050 0.171 0.000 0.923 185 N CB 0.961 39.492 38.487 0.073 0.000 1.092 185 N HN 0.297 nan 8.380 nan 0.000 0.448 186 I N 1.723 122.330 120.570 0.061 0.000 2.676 186 I HA -0.062 4.220 4.170 0.187 0.000 0.259 186 I C 0.265 176.408 176.117 0.044 0.000 1.194 186 I CA 0.465 61.788 61.300 0.039 0.000 1.473 186 I CB -0.616 37.394 38.000 0.017 0.000 1.096 186 I HN 0.536 nan 8.210 nan 0.000 0.443 187 D N 0.743 121.169 120.400 0.043 0.000 2.554 187 D HA -0.036 4.716 4.640 0.187 0.000 0.251 187 D C 1.663 177.997 176.300 0.056 0.000 1.213 187 D CA 0.890 54.910 54.000 0.034 0.000 0.900 187 D CB 0.690 41.497 40.800 0.012 0.000 1.135 187 D HN 0.352 nan 8.370 nan 0.000 0.522 188 G N 3.384 112.208 108.800 0.041 0.000 2.517 188 G HA2 -0.333 3.739 3.960 0.187 0.000 0.222 188 G HA3 -0.333 3.739 3.960 0.187 0.000 0.222 188 G C 1.481 176.412 174.900 0.051 0.000 1.109 188 G CA 1.242 46.366 45.100 0.041 0.000 0.746 188 G HN 0.586 nan 8.290 nan 0.000 0.576 189 T N -0.677 113.909 114.554 0.053 0.000 2.759 189 T HA -0.126 4.336 4.350 0.187 0.000 0.269 189 T C 1.872 176.639 174.700 0.112 0.000 1.042 189 T CA 1.387 63.521 62.100 0.057 0.000 1.140 189 T CB -0.341 68.548 68.868 0.034 0.000 0.864 189 T HN 0.612 nan 8.240 nan 0.000 0.455 190 H N -0.148 118.928 119.070 0.010 0.000 2.270 190 H HA 0.006 4.674 4.556 0.187 0.000 0.299 190 H C 2.427 177.753 175.328 -0.002 0.000 1.077 190 H CA 1.382 57.441 56.048 0.018 0.000 1.294 190 H CB -0.118 29.660 29.762 0.028 0.000 1.371 190 H HN 0.250 nan 8.280 nan 0.000 0.491 191 I N 0.338 120.944 120.570 0.060 0.000 2.315 191 I HA -0.205 4.077 4.170 0.187 0.000 0.248 191 I C 2.519 178.574 176.117 -0.104 0.000 1.117 191 I CA 1.081 62.341 61.300 -0.068 0.000 1.404 191 I CB -0.226 37.739 38.000 -0.058 0.000 1.071 191 I HN 0.348 nan 8.210 nan 0.000 0.419 192 A N 1.915 124.709 122.820 -0.043 0.000 1.865 192 A HA -0.294 4.138 4.320 0.187 0.000 0.217 192 A C 2.216 179.759 177.584 -0.069 0.000 1.191 192 A CA 2.389 54.393 52.037 -0.055 0.000 0.623 192 A CB -0.735 18.265 19.000 -0.001 0.000 0.826 192 A HN 0.631 nan 8.150 nan 0.000 0.444 193 K N -1.343 119.048 120.400 -0.016 0.000 2.365 193 K HA 0.010 4.442 4.320 0.187 0.000 0.199 193 K C 1.493 178.059 176.600 -0.058 0.000 1.045 193 K CA 1.658 57.944 56.287 -0.003 0.000 0.962 193 K CB -0.457 32.080 32.500 0.061 0.000 0.759 193 K HN 0.276 nan 8.250 nan 0.000 0.469 194 T N 1.441 115.920 114.554 -0.126 0.000 2.894 194 T HA 0.120 4.582 4.350 0.187 0.000 0.258 194 T C 1.617 175.988 174.700 -0.550 0.000 1.043 194 T CA 0.679 62.605 62.100 -0.289 0.000 1.141 194 T CB -0.079 68.648 68.868 -0.235 0.000 0.873 194 T HN 0.105 nan 8.240 nan 0.000 0.449 195 L N 0.986 121.885 121.223 -0.539 0.000 2.291 195 L HA 0.095 4.547 4.340 0.187 0.000 0.214 195 L C 2.852 179.432 176.870 -0.484 0.000 1.120 195 L CA 0.582 54.903 54.840 -0.866 0.000 0.799 195 L CB -0.540 40.732 42.059 -1.311 0.000 0.925 195 L HN 0.220 nan 8.230 nan 0.000 0.446 196 A N -0.971 121.703 122.820 -0.243 0.000 2.125 196 A HA -0.165 4.267 4.320 0.187 0.000 0.219 196 A C 2.104 179.669 177.584 -0.032 0.000 1.156 196 A CA 1.428 53.437 52.037 -0.047 0.000 0.671 196 A CB -0.744 18.244 19.000 -0.019 0.000 0.794 196 A HN 0.582 nan 8.150 nan 0.000 0.459 197 C N -1.303 117.903 119.300 -0.157 0.000 2.912 197 C HA 0.443 5.015 4.460 0.187 0.000 0.274 197 C C 0.576 175.491 174.990 -0.126 0.000 1.248 197 C CA -0.804 58.143 59.018 -0.119 0.000 1.694 197 C CB -1.253 26.395 27.740 -0.153 0.000 2.024 197 C HN 0.380 nan 8.230 nan 0.000 0.605 198 L N 1.937 123.051 121.223 -0.182 0.000 2.416 198 L HA 0.412 4.864 4.340 0.187 0.000 0.262 198 L C 0.172 177.211 176.870 0.283 0.000 1.093 198 L CA 0.304 55.117 54.840 -0.046 0.000 0.801 198 L CB 0.100 42.019 42.059 -0.232 0.000 1.191 198 L HN 0.168 nan 8.230 nan 0.000 0.459 199 N N 0.906 119.765 118.700 0.265 0.000 2.479 199 N HA 0.301 5.153 4.740 0.187 0.000 0.261 199 N C -2.247 173.441 175.510 0.297 0.000 0.979 199 N CA -1.863 51.330 53.050 0.238 0.000 0.930 199 N CB 2.205 40.771 38.487 0.133 0.000 1.172 199 N HN 0.183 nan 8.380 nan 0.000 0.499 200 P HA -0.167 nan 4.420 nan 0.000 0.217 200 P C 0.593 178.093 177.300 0.333 0.000 1.151 200 P CA 1.503 64.735 63.100 0.219 0.000 0.849 200 P CB 0.422 32.018 31.700 -0.173 0.000 0.787 201 E N -0.718 119.615 120.200 0.221 0.000 2.153 201 E HA -0.096 4.366 4.350 0.187 0.000 0.194 201 E C 1.155 177.943 176.600 0.313 0.000 0.988 201 E CA 1.541 58.051 56.400 0.183 0.000 0.811 201 E CB -0.308 29.366 29.700 -0.044 0.000 0.746 201 E HN 0.344 nan 8.360 nan 0.000 0.466 202 S N -0.252 115.591 115.700 0.238 0.000 2.624 202 S HA 0.297 4.879 4.470 0.187 0.000 0.246 202 S C -0.091 174.605 174.600 0.159 0.000 1.072 202 S CA -0.695 57.622 58.200 0.195 0.000 1.045 202 S CB 0.809 64.076 63.200 0.112 0.000 0.851 202 S HN -0.151 nan 8.310 nan 0.000 0.480 203 S N 1.782 117.611 115.700 0.215 0.000 2.478 203 S HA 0.616 5.198 4.470 0.187 0.000 0.312 203 S C -0.948 173.629 174.600 -0.038 0.000 1.094 203 S CA -0.687 57.510 58.200 -0.004 0.000 1.081 203 S CB 1.571 64.734 63.200 -0.062 0.000 1.007 203 S HN 0.629 nan 8.310 nan 0.000 0.475 204 L N 4.028 125.095 121.223 -0.260 0.000 2.333 204 L HA 0.662 5.114 4.340 0.187 0.000 0.280 204 L C -1.701 174.869 176.870 -0.500 0.000 1.004 204 L CA -0.714 53.974 54.840 -0.253 0.000 0.820 204 L CB 0.552 42.515 42.059 -0.161 0.000 1.247 204 L HN 0.526 nan 8.230 nan 0.000 0.416 205 F N 5.243 124.926 119.950 -0.445 0.000 2.399 205 F HA 0.497 5.137 4.527 0.187 0.000 0.334 205 F C 0.186 175.861 175.800 -0.208 0.000 1.097 205 F CA -0.413 57.328 58.000 -0.431 0.000 1.076 205 F CB 1.427 39.949 39.000 -0.797 0.000 1.162 205 F HN 0.214 nan 8.300 nan 0.000 0.495 206 I N 4.967 125.562 120.570 0.042 0.000 2.382 206 I HA 0.267 4.549 4.170 0.187 0.000 0.285 206 I C -0.872 175.306 176.117 0.103 0.000 1.007 206 I CA -0.611 60.718 61.300 0.049 0.000 1.142 206 I CB 1.150 39.116 38.000 -0.056 0.000 1.289 206 I HN 0.299 nan 8.210 nan 0.000 0.453 207 I N 5.824 126.503 120.570 0.182 0.000 2.291 207 I HA 0.324 4.606 4.170 0.187 0.000 0.292 207 I C 0.676 176.891 176.117 0.163 0.000 1.064 207 I CA -0.216 61.167 61.300 0.137 0.000 1.269 207 I CB 0.782 38.865 38.000 0.138 0.000 1.418 207 I HN 0.522 nan 8.210 nan 0.000 0.485 208 A N 5.060 127.926 122.820 0.077 0.000 2.280 208 A HA 0.623 5.055 4.320 0.187 0.000 0.320 208 A C 0.117 177.757 177.584 0.095 0.000 1.366 208 A CA -0.356 51.741 52.037 0.099 0.000 0.938 208 A CB 0.696 19.717 19.000 0.035 0.000 1.157 208 A HN 0.634 nan 8.150 nan 0.000 0.536 209 S N 2.001 117.835 115.700 0.223 0.000 2.652 209 S HA 0.268 4.850 4.470 0.187 0.000 0.273 209 S C 0.614 175.413 174.600 0.332 0.000 1.172 209 S CA -0.522 57.795 58.200 0.195 0.000 1.009 209 S CB 1.104 64.292 63.200 -0.020 0.000 1.094 209 S HN 0.788 nan 8.310 nan 0.000 0.471 210 K N 2.196 122.781 120.400 0.309 0.000 2.032 210 K HA -0.111 4.321 4.320 0.187 0.000 0.209 210 K C 1.780 178.341 176.600 -0.065 0.000 1.048 210 K CA 2.425 58.773 56.287 0.103 0.000 0.927 210 K CB -0.308 32.269 32.500 0.128 0.000 0.712 210 K HN 0.761 nan 8.250 nan 0.000 0.441 211 T N -3.251 111.323 114.554 0.034 0.000 3.031 211 T HA -0.001 4.461 4.350 0.187 0.000 0.254 211 T C 0.799 175.589 174.700 0.149 0.000 1.060 211 T CA 0.312 62.431 62.100 0.033 0.000 1.135 211 T CB -0.140 68.740 68.868 0.021 0.000 0.896 211 T HN 0.297 nan 8.240 nan 0.000 0.472 212 F N 2.134 122.051 119.950 -0.054 0.000 3.018 212 F HA -0.259 4.380 4.527 0.186 0.000 0.287 212 F C 0.960 176.723 175.800 -0.062 0.000 0.813 212 F CA 1.002 58.962 58.000 -0.067 0.000 1.209 212 F CB -1.744 37.210 39.000 -0.077 0.000 1.321 212 F HN 0.529 nan 8.300 nan 0.000 0.477 213 T N -4.807 109.735 114.554 -0.021 0.000 3.087 213 T HA 0.219 4.681 4.350 0.187 0.000 0.283 213 T C 0.595 175.258 174.700 -0.061 0.000 0.956 213 T CA 0.542 62.624 62.100 -0.030 0.000 0.894 213 T CB 0.153 69.031 68.868 0.018 0.000 1.160 213 T HN 0.124 nan 8.240 nan 0.000 0.532 214 T N 3.162 117.665 114.554 -0.085 0.000 2.829 214 T HA 0.090 4.552 4.350 0.187 0.000 0.293 214 T C 1.283 175.930 174.700 -0.088 0.000 0.970 214 T CA 0.059 62.117 62.100 -0.070 0.000 1.168 214 T CB 1.332 70.160 68.868 -0.067 0.000 0.911 214 T HN 0.413 nan 8.240 nan 0.000 0.535 215 Q N 2.758 122.526 119.800 -0.053 0.000 2.077 215 Q HA -0.230 4.222 4.340 0.187 0.000 0.206 215 Q C 1.823 177.790 176.000 -0.055 0.000 0.989 215 Q CA 2.046 57.820 55.803 -0.047 0.000 0.853 215 Q CB 0.052 28.777 28.738 -0.022 0.000 0.907 215 Q HN 0.744 nan 8.270 nan 0.000 0.418 216 E N -0.595 119.579 120.200 -0.044 0.000 2.023 216 E HA -0.184 4.278 4.350 0.187 0.000 0.196 216 E C 2.056 178.618 176.600 -0.062 0.000 1.003 216 E CA 2.101 58.480 56.400 -0.035 0.000 0.809 216 E CB -0.245 29.445 29.700 -0.016 0.000 0.755 216 E HN 0.350 nan 8.360 nan 0.000 0.449 217 T N 1.166 115.663 114.554 -0.096 0.000 2.708 217 T HA -0.123 4.339 4.350 0.187 0.000 0.266 217 T C 1.797 176.359 174.700 -0.230 0.000 1.037 217 T CA 0.990 63.000 62.100 -0.150 0.000 1.146 217 T CB -0.164 68.594 68.868 -0.183 0.000 0.865 217 T HN 0.032 nan 8.240 nan 0.000 0.435 218 I N 1.876 122.282 120.570 -0.272 0.000 2.163 218 I HA -0.160 4.122 4.170 0.187 0.000 0.243 218 I C 2.640 178.658 176.117 -0.165 0.000 1.085 218 I CA 1.607 62.719 61.300 -0.313 0.000 1.347 218 I CB -1.883 35.972 38.000 -0.240 0.000 1.044 218 I HN 0.284 nan 8.210 nan 0.000 0.408 219 T N 1.318 115.816 114.554 -0.094 0.000 2.708 219 T HA -0.136 4.326 4.350 0.187 0.000 0.266 219 T C 1.777 176.462 174.700 -0.027 0.000 1.037 219 T CA 1.348 63.425 62.100 -0.039 0.000 1.146 219 T CB -0.281 68.573 68.868 -0.023 0.000 0.865 219 T HN 0.276 nan 8.240 nan 0.000 0.435 220 N N 1.323 119.998 118.700 -0.041 0.000 2.166 220 N HA -0.030 4.822 4.740 0.187 0.000 0.186 220 N C 2.129 177.628 175.510 -0.018 0.000 1.019 220 N CA 1.294 54.328 53.050 -0.025 0.000 0.856 220 N CB -0.449 38.021 38.487 -0.029 0.000 0.993 220 N HN 0.432 nan 8.380 nan 0.000 0.426 221 A N 1.859 124.649 122.820 -0.050 0.000 1.902 221 A HA -0.134 4.298 4.320 0.187 0.000 0.217 221 A C 2.135 179.802 177.584 0.139 0.000 1.181 221 A CA 1.233 53.270 52.037 0.000 0.000 0.623 221 A CB -0.229 18.605 19.000 -0.277 0.000 0.818 221 A HN 0.238 nan 8.150 nan 0.000 0.443 222 K N -0.848 119.622 120.400 0.118 0.000 2.057 222 K HA -0.078 4.354 4.320 0.187 0.000 0.206 222 K C 1.996 178.637 176.600 0.068 0.000 1.050 222 K CA 1.644 58.018 56.287 0.146 0.000 0.935 222 K CB -0.626 31.940 32.500 0.110 0.000 0.715 222 K HN 0.427 nan 8.250 nan 0.000 0.439 223 T N 1.524 116.108 114.554 0.050 0.000 2.821 223 T HA -0.092 4.370 4.350 0.187 0.000 0.267 223 T C 2.040 176.787 174.700 0.079 0.000 1.046 223 T CA 1.285 63.417 62.100 0.054 0.000 1.139 223 T CB -0.162 68.725 68.868 0.033 0.000 0.871 223 T HN 0.333 nan 8.240 nan 0.000 0.454 224 A N 1.601 124.439 122.820 0.030 0.000 1.873 224 A HA -0.081 4.351 4.320 0.187 0.000 0.215 224 A C 2.221 179.894 177.584 0.148 0.000 1.186 224 A CA 1.792 53.796 52.037 -0.054 0.000 0.616 224 A CB -0.505 18.270 19.000 -0.374 0.000 0.823 224 A HN 0.448 nan 8.150 nan 0.000 0.442 225 K N -0.519 119.929 120.400 0.080 0.000 2.097 225 K HA -0.219 4.214 4.320 0.187 0.000 0.206 225 K C 1.474 178.146 176.600 0.120 0.000 1.049 225 K CA 1.808 58.076 56.287 -0.032 0.000 0.933 225 K CB -0.233 32.041 32.500 -0.378 0.000 0.717 225 K HN 0.417 nan 8.250 nan 0.000 0.442 226 D N -0.346 120.111 120.400 0.096 0.000 2.084 226 D HA -0.189 4.563 4.640 0.187 0.000 0.194 226 D C 1.309 177.698 176.300 0.149 0.000 0.990 226 D CA 1.292 55.343 54.000 0.084 0.000 0.826 226 D CB -0.260 40.584 40.800 0.075 0.000 0.971 226 D HN 0.391 nan 8.370 nan 0.000 0.453 227 W N 0.388 121.714 121.300 0.044 0.000 2.325 227 W HA -0.271 4.501 4.660 0.187 0.000 0.299 227 W C 1.896 178.487 176.519 0.119 0.000 1.215 227 W CA 1.224 58.609 57.345 0.068 0.000 1.244 227 W CB -0.572 28.937 29.460 0.082 0.000 1.140 227 W HN 0.021 nan 8.180 nan 0.000 0.523 228 F N 0.324 120.328 119.950 0.091 0.000 2.186 228 F HA -0.088 4.551 4.527 0.187 0.000 0.299 228 F C 1.764 177.442 175.800 -0.204 0.000 1.090 228 F CA 1.586 59.520 58.000 -0.110 0.000 1.307 228 F CB -0.689 38.449 39.000 0.231 0.000 1.019 228 F HN -0.181 nan 8.300 nan 0.000 0.489 229 L N 0.152 121.210 121.223 -0.275 0.000 2.395 229 L HA -0.009 4.443 4.340 0.187 0.000 0.218 229 L C 1.522 178.184 176.870 -0.347 0.000 1.130 229 L CA 0.968 55.571 54.840 -0.395 0.000 0.826 229 L CB -0.620 41.325 42.059 -0.189 0.000 0.941 229 L HN 0.138 nan 8.230 nan 0.000 0.451 230 L N -3.183 117.868 121.223 -0.287 0.000 2.645 230 L HA 0.204 4.656 4.340 0.187 0.000 0.234 230 L C 1.404 178.108 176.870 -0.277 0.000 1.165 230 L CA 0.172 54.875 54.840 -0.229 0.000 0.944 230 L CB -0.400 41.569 42.059 -0.151 0.000 1.149 230 L HN -0.009 nan 8.230 nan 0.000 0.446 231 S N -1.079 114.387 115.700 -0.388 0.000 2.744 231 S HA 0.618 5.200 4.470 0.187 0.000 0.265 231 S C 0.477 174.872 174.600 -0.343 0.000 1.065 231 S CA 0.338 58.322 58.200 -0.360 0.000 1.191 231 S CB 0.863 63.781 63.200 -0.470 0.000 1.150 231 S HN 0.508 nan 8.310 nan 0.000 0.646 232 A N 1.127 123.646 122.820 -0.502 0.000 4.431 232 A HA 0.888 5.320 4.320 0.187 0.000 0.247 232 A C -1.208 176.086 177.584 -0.483 0.000 0.974 232 A CA -0.399 51.285 52.037 -0.588 0.000 0.633 232 A CB 1.002 19.263 19.000 -1.232 0.000 1.698 232 A HN 0.078 nan 8.150 nan 0.000 0.843 233 K N -1.110 118.982 120.400 -0.513 0.000 3.255 233 K HA 0.362 4.794 4.320 0.187 0.000 0.324 233 K C -2.241 174.209 176.600 -0.249 0.000 1.085 233 K CA -0.020 56.078 56.287 -0.315 0.000 0.804 233 K CB 1.226 33.598 32.500 -0.212 0.000 1.480 233 K HN 0.975 nan 8.250 nan 0.000 0.406 234 D N 1.101 121.406 120.400 -0.158 0.000 4.535 234 D HA -0.063 4.689 4.640 0.187 0.000 0.236 234 D C -2.157 174.099 176.300 -0.074 0.000 1.142 234 D CA 0.037 53.977 54.000 -0.100 0.000 1.102 234 D CB 0.223 40.973 40.800 -0.084 0.000 0.703 234 D HN 0.254 nan 8.370 nan 0.000 0.331 235 P HA -0.118 nan 4.420 nan 0.000 0.234 235 P C 1.297 178.583 177.300 -0.023 0.000 1.162 235 P CA 1.226 64.290 63.100 -0.060 0.000 0.759 235 P CB 0.006 31.652 31.700 -0.090 0.000 0.813 236 S N -0.975 114.723 115.700 -0.002 0.000 2.388 236 S HA -0.112 4.471 4.470 0.187 0.000 0.223 236 S C 1.921 176.577 174.600 0.093 0.000 1.034 236 S CA 1.487 59.704 58.200 0.028 0.000 0.963 236 S CB -1.968 61.241 63.200 0.015 0.000 0.827 236 S HN 0.273 nan 8.310 nan 0.000 0.481 237 T N 0.552 115.177 114.554 0.117 0.000 2.946 237 T HA -0.008 4.455 4.350 0.187 0.000 0.271 237 T C 1.684 176.637 174.700 0.421 0.000 1.104 237 T CA 1.031 63.279 62.100 0.246 0.000 1.114 237 T CB -1.046 67.917 68.868 0.159 0.000 0.867 237 T HN 0.222 nan 8.240 nan 0.000 0.513 238 V N 2.098 122.213 119.914 0.335 0.000 2.392 238 V HA -0.160 4.072 4.120 0.187 0.000 0.249 238 V C 3.220 179.542 176.094 0.381 0.000 1.059 238 V CA 1.568 64.071 62.300 0.338 0.000 1.051 238 V CB -1.527 30.321 31.823 0.041 0.000 0.658 238 V HN 0.707 nan 8.190 nan 0.000 0.455 239 A N -0.477 122.507 122.820 0.274 0.000 2.076 239 A HA -0.204 4.228 4.320 0.187 0.000 0.220 239 A C 2.109 179.926 177.584 0.388 0.000 1.160 239 A CA 1.550 53.756 52.037 0.282 0.000 0.653 239 A CB -0.292 18.815 19.000 0.178 0.000 0.801 239 A HN 0.461 nan 8.150 nan 0.000 0.455 240 K N -1.020 119.591 120.400 0.352 0.000 2.393 240 K HA 0.098 4.530 4.320 0.187 0.000 0.193 240 K C 0.488 177.215 176.600 0.212 0.000 1.026 240 K CA 0.506 56.966 56.287 0.289 0.000 1.064 240 K CB 0.067 32.615 32.500 0.080 0.000 0.833 240 K HN 0.696 nan 8.250 nan 0.000 0.521 241 H N -1.587 117.710 119.070 0.378 0.000 3.233 241 H HA 0.227 4.895 4.556 0.187 0.000 0.263 241 H C -0.621 174.702 175.328 -0.009 0.000 1.168 241 H CA -0.101 56.024 56.048 0.128 0.000 1.159 241 H CB 0.695 30.280 29.762 -0.296 0.000 1.593 241 H HN -0.070 nan 8.280 nan 0.000 0.580 242 F N 1.650 121.770 119.950 0.283 0.000 2.547 242 F HA 0.396 5.036 4.527 0.187 0.000 0.316 242 F C 0.088 176.023 175.800 0.225 0.000 1.121 242 F CA -1.184 56.983 58.000 0.278 0.000 0.911 242 F CB 2.078 41.251 39.000 0.288 0.000 1.179 242 F HN -0.233 nan 8.300 nan 0.000 0.443 243 V N -0.058 120.041 119.914 0.308 0.000 3.130 243 V HA 1.038 5.270 4.120 0.187 0.000 0.310 243 V C -1.073 175.151 176.094 0.216 0.000 1.158 243 V CA -1.110 61.295 62.300 0.176 0.000 1.029 243 V CB 1.461 33.260 31.823 -0.041 0.000 1.057 243 V HN 1.028 nan 8.190 nan 0.000 0.436 244 A N 2.702 125.634 122.820 0.187 0.000 2.413 244 A HA 0.946 5.379 4.320 0.187 0.000 0.307 244 A C -1.058 176.648 177.584 0.203 0.000 1.087 244 A CA -0.850 51.311 52.037 0.207 0.000 0.750 244 A CB 1.781 20.855 19.000 0.124 0.000 1.296 244 A HN 1.148 nan 8.150 nan 0.000 0.423 245 L N 1.737 123.095 121.223 0.224 0.000 2.388 245 L HA 0.690 5.142 4.340 0.187 0.000 0.267 245 L C -0.001 177.114 176.870 0.409 0.000 0.995 245 L CA -0.209 54.776 54.840 0.243 0.000 0.864 245 L CB 1.139 43.253 42.059 0.092 0.000 1.216 245 L HN 0.711 nan 8.230 nan 0.000 0.430 246 S N 0.390 116.282 115.700 0.321 0.000 2.672 246 S HA 0.526 5.108 4.470 0.187 0.000 0.271 246 S C 0.317 174.686 174.600 -0.385 0.000 1.171 246 S CA 0.321 58.580 58.200 0.097 0.000 0.817 246 S CB 1.919 65.108 63.200 -0.018 0.000 1.150 246 S HN 0.655 nan 8.310 nan 0.000 0.478 247 T N -0.829 113.379 114.554 -0.577 0.000 3.040 247 T HA 0.386 4.848 4.350 0.187 0.000 0.266 247 T C -0.001 174.490 174.700 -0.347 0.000 1.005 247 T CA -0.182 61.550 62.100 -0.614 0.000 0.906 247 T CB -0.284 68.129 68.868 -0.758 0.000 1.082 247 T HN 0.333 nan 8.240 nan 0.000 0.531 248 N N 2.903 121.444 118.700 -0.266 0.000 3.194 248 N HA 0.182 5.034 4.740 0.187 0.000 0.271 248 N C 1.315 176.687 175.510 -0.229 0.000 1.308 248 N CA 0.277 53.216 53.050 -0.185 0.000 1.042 248 N CB 1.310 39.742 38.487 -0.091 0.000 1.310 248 N HN 0.541 nan 8.380 nan 0.000 0.502 249 T N -0.676 113.753 114.554 -0.208 0.000 2.592 249 T HA -0.285 4.177 4.350 0.187 0.000 0.267 249 T C 1.905 176.502 174.700 -0.171 0.000 1.060 249 T CA 1.586 63.567 62.100 -0.197 0.000 1.167 249 T CB -0.303 68.481 68.868 -0.140 0.000 0.863 249 T HN 0.304 nan 8.240 nan 0.000 0.431 250 A N 3.706 126.459 122.820 -0.112 0.000 1.859 250 A HA -0.240 4.192 4.320 0.187 0.000 0.218 250 A C 2.357 179.904 177.584 -0.061 0.000 1.209 250 A CA 2.889 54.884 52.037 -0.070 0.000 0.639 250 A CB -0.931 18.045 19.000 -0.040 0.000 0.835 250 A HN 0.851 nan 8.150 nan 0.000 0.450 251 K N -0.481 119.891 120.400 -0.047 0.000 2.360 251 K HA -0.016 4.416 4.320 0.187 0.000 0.201 251 K C 1.323 177.919 176.600 -0.006 0.000 1.046 251 K CA 1.491 57.795 56.287 0.028 0.000 0.945 251 K CB -0.424 32.134 32.500 0.096 0.000 0.750 251 K HN 0.241 nan 8.250 nan 0.000 0.464 252 V N 1.529 121.253 119.914 -0.317 0.000 2.951 252 V HA -0.112 4.120 4.120 0.187 0.000 0.255 252 V C 2.439 178.443 176.094 -0.151 0.000 1.088 252 V CA 1.496 63.381 62.300 -0.691 0.000 1.109 252 V CB -0.282 30.969 31.823 -0.953 0.000 0.724 252 V HN 0.422 nan 8.190 nan 0.000 0.471 253 K N 1.192 121.545 120.400 -0.078 0.000 2.098 253 K HA -0.144 4.289 4.320 0.187 0.000 0.203 253 K C 1.969 178.602 176.600 0.054 0.000 1.051 253 K CA 1.286 57.570 56.287 -0.005 0.000 0.957 253 K CB -0.034 32.447 32.500 -0.031 0.000 0.738 253 K HN 0.680 nan 8.250 nan 0.000 0.447 254 E N -0.247 119.996 120.200 0.070 0.000 2.533 254 E HA -0.169 4.293 4.350 0.187 0.000 0.201 254 E C 1.304 177.994 176.600 0.150 0.000 1.097 254 E CA 0.406 56.856 56.400 0.083 0.000 0.887 254 E CB -0.242 29.503 29.700 0.076 0.000 0.855 254 E HN 0.345 nan 8.360 nan 0.000 0.540 255 F N 0.650 120.629 119.950 0.048 0.000 2.383 255 F HA 0.369 5.009 4.527 0.187 0.000 0.287 255 F C 1.519 177.326 175.800 0.012 0.000 1.069 255 F CA 1.131 59.174 58.000 0.071 0.000 1.402 255 F CB 1.055 40.185 39.000 0.217 0.000 1.116 255 F HN 0.101 nan 8.300 nan 0.000 0.549 256 G N 0.834 109.586 108.800 -0.081 0.000 2.834 256 G HA2 0.011 4.083 3.960 0.187 0.000 0.217 256 G HA3 0.011 4.083 3.960 0.187 0.000 0.217 256 G C -0.247 174.650 174.900 -0.005 0.000 0.974 256 G CA -0.102 44.884 45.100 -0.190 0.000 0.826 256 G HN 0.203 nan 8.290 nan 0.000 0.584 257 I N 3.259 123.912 120.570 0.139 0.000 2.359 257 I HA 0.264 4.546 4.170 0.187 0.000 0.284 257 I C -0.577 175.576 176.117 0.059 0.000 1.018 257 I CA -0.992 60.401 61.300 0.155 0.000 1.173 257 I CB 1.137 39.286 38.000 0.248 0.000 1.326 257 I HN 0.130 nan 8.210 nan 0.000 0.462 258 D N 8.286 128.713 120.400 0.044 0.000 2.472 258 D HA 0.005 4.757 4.640 0.187 0.000 0.237 258 D C -1.520 174.758 176.300 -0.038 0.000 1.141 258 D CA -1.569 52.433 54.000 0.004 0.000 0.875 258 D CB 0.165 40.975 40.800 0.016 0.000 1.192 258 D HN 0.335 nan 8.370 nan 0.000 0.450 259 P HA -0.246 nan 4.420 nan 0.000 0.224 259 P C 1.139 178.356 177.300 -0.138 0.000 1.142 259 P CA 1.112 64.147 63.100 -0.109 0.000 0.778 259 P CB 0.355 32.001 31.700 -0.091 0.000 0.764 260 Q N 1.015 120.757 119.800 -0.098 0.000 2.050 260 Q HA -0.076 4.376 4.340 0.187 0.000 0.202 260 Q C 1.432 177.307 176.000 -0.209 0.000 0.980 260 Q CA 1.435 57.174 55.803 -0.107 0.000 0.840 260 Q CB -0.534 28.191 28.738 -0.022 0.000 0.898 260 Q HN 0.191 nan 8.270 nan 0.000 0.424 261 N N -0.163 118.440 118.700 -0.161 0.000 2.389 261 N HA 0.091 4.943 4.740 0.187 0.000 0.237 261 N C -0.712 174.607 175.510 -0.319 0.000 1.148 261 N CA 0.112 53.013 53.050 -0.248 0.000 0.854 261 N CB 0.254 38.730 38.487 -0.018 0.000 1.115 261 N HN 0.335 nan 8.380 nan 0.000 0.492 262 M N 0.739 120.086 119.600 -0.421 0.000 2.167 262 M HA 0.353 4.945 4.480 0.187 0.000 0.333 262 M C -1.498 174.527 176.300 -0.459 0.000 1.030 262 M CA -0.626 54.496 55.300 -0.297 0.000 0.963 262 M CB 0.703 33.173 32.600 -0.217 0.000 1.589 262 M HN -0.172 nan 8.290 nan 0.000 0.431 263 F N 3.660 123.537 119.950 -0.122 0.000 2.332 263 F HA 0.327 4.967 4.527 0.187 0.000 0.368 263 F C 0.291 176.060 175.800 -0.051 0.000 1.110 263 F CA -0.773 57.174 58.000 -0.087 0.000 1.087 263 F CB 0.700 39.644 39.000 -0.093 0.000 1.235 263 F HN 0.520 nan 8.300 nan 0.000 0.470 264 E N 3.436 123.625 120.200 -0.019 0.000 2.280 264 E HA 0.749 5.211 4.350 0.187 0.000 0.264 264 E C -0.824 175.534 176.600 -0.404 0.000 1.064 264 E CA -0.594 55.690 56.400 -0.194 0.000 0.900 264 E CB 1.495 30.944 29.700 -0.418 0.000 1.123 264 E HN 0.458 nan 8.360 nan 0.000 0.418 265 F N -2.219 117.145 119.950 -0.976 0.000 2.849 265 F HA 0.729 5.368 4.527 0.187 0.000 0.341 265 F C -0.594 174.304 175.800 -1.503 0.000 1.185 265 F CA -1.413 55.790 58.000 -1.328 0.000 1.007 265 F CB 1.199 39.943 39.000 -0.426 0.000 1.454 265 F HN 0.332 nan 8.300 nan 0.000 0.518 266 W N 0.407 121.403 121.300 -0.506 0.000 2.967 266 W HA 0.217 4.988 4.660 0.187 0.000 0.342 266 W C -0.107 176.017 176.519 -0.659 0.000 1.162 266 W CA -0.338 56.545 57.345 -0.770 0.000 1.085 266 W CB 1.183 29.878 29.460 -1.274 0.000 1.460 266 W HN 0.614 nan 8.180 nan 0.000 0.584 267 D N -0.794 119.438 120.400 -0.280 0.000 2.218 267 D HA -0.189 4.563 4.640 0.187 0.000 0.204 267 D C 1.580 177.907 176.300 0.044 0.000 0.976 267 D CA 1.215 55.157 54.000 -0.097 0.000 0.853 267 D CB -0.560 40.243 40.800 0.006 0.000 0.939 267 D HN 0.438 nan 8.370 nan 0.000 0.481 268 W N 0.713 122.123 121.300 0.184 0.000 3.310 268 W HA 0.342 5.114 4.660 0.187 0.000 0.259 268 W C -0.662 175.967 176.519 0.184 0.000 1.324 268 W CA -0.510 56.909 57.345 0.123 0.000 1.636 268 W CB -0.494 28.992 29.460 0.044 0.000 1.104 268 W HN -0.217 nan 8.180 nan 0.000 0.722 269 V N 2.397 122.472 119.914 0.269 0.000 2.257 269 V HA 0.400 4.633 4.120 0.187 0.000 0.269 269 V C 0.981 177.298 176.094 0.372 0.000 1.040 269 V CA -0.729 61.801 62.300 0.383 0.000 0.813 269 V CB 0.335 32.396 31.823 0.397 0.000 1.065 269 V HN 0.157 nan 8.190 nan 0.000 0.457 270 G N 2.986 112.035 108.800 0.415 0.000 2.432 270 G HA2 0.352 4.424 3.960 0.187 0.000 0.239 270 G HA3 0.352 4.424 3.960 0.187 0.000 0.239 270 G C 1.152 176.253 174.900 0.336 0.000 1.291 270 G CA 0.267 45.611 45.100 0.407 0.000 0.863 270 G HN 0.818 nan 8.290 nan 0.000 0.560 271 G N 1.886 110.814 108.800 0.214 0.000 2.446 271 G HA2 -0.259 3.813 3.960 0.187 0.000 0.217 271 G HA3 -0.259 3.813 3.960 0.187 0.000 0.217 271 G C 1.668 176.579 174.900 0.018 0.000 1.168 271 G CA 0.854 46.027 45.100 0.121 0.000 0.771 271 G HN 0.794 nan 8.290 nan 0.000 0.551 272 R N -0.887 119.566 120.500 -0.080 0.000 2.346 272 R HA 0.126 4.578 4.340 0.187 0.000 0.199 272 R C 0.175 176.179 176.300 -0.492 0.000 1.015 272 R CA 0.574 56.459 56.100 -0.358 0.000 1.058 272 R CB -0.333 29.659 30.300 -0.513 0.000 0.921 272 R HN 0.476 nan 8.270 nan 0.000 0.475 273 Y N 0.195 120.527 120.300 0.054 0.000 2.712 273 Y HA 0.187 4.848 4.550 0.185 0.000 0.250 273 Y C 0.952 177.014 175.900 0.270 0.000 1.101 273 Y CA -0.480 57.696 58.100 0.127 0.000 1.118 273 Y CB 1.270 39.688 38.460 -0.070 0.000 1.203 273 Y HN 0.193 nan 8.280 nan 0.000 0.587 274 S N -1.047 114.787 115.700 0.223 0.000 2.523 274 S HA -0.011 4.571 4.470 0.187 0.000 0.217 274 S C 1.565 176.151 174.600 -0.024 0.000 0.996 274 S CA 0.000 58.282 58.200 0.136 0.000 0.921 274 S CB -0.464 62.724 63.200 -0.019 0.000 0.829 274 S HN 0.430 nan 8.310 nan 0.000 0.495 275 L N -1.405 119.698 121.223 -0.199 0.000 2.349 275 L HA 0.262 4.714 4.340 0.187 0.000 0.220 275 L C 1.680 178.407 176.870 -0.238 0.000 1.130 275 L CA 0.958 55.599 54.840 -0.332 0.000 0.791 275 L CB -1.483 40.241 42.059 -0.558 0.000 0.918 275 L HN 0.372 nan 8.230 nan 0.000 0.444 276 W N 0.542 121.902 121.300 0.101 0.000 2.905 276 W HA 0.262 5.036 4.660 0.190 0.000 0.251 276 W C 1.798 178.441 176.519 0.208 0.000 1.305 276 W CA 0.283 57.687 57.345 0.099 0.000 1.465 276 W CB -0.607 28.899 29.460 0.078 0.000 1.122 276 W HN 0.344 nan 8.180 nan 0.000 0.659 277 S N 0.300 116.199 115.700 0.332 0.000 2.521 277 S HA 0.651 5.233 4.470 0.187 0.000 0.278 277 S C 1.628 176.304 174.600 0.128 0.000 1.140 277 S CA -0.058 58.294 58.200 0.254 0.000 1.028 277 S CB 0.300 63.568 63.200 0.112 0.000 1.203 277 S HN -0.001 nan 8.310 nan 0.000 0.491 278 A N 0.213 123.029 122.820 -0.007 0.000 2.024 278 A HA 0.016 4.448 4.320 0.187 0.000 0.220 278 A C 2.043 179.501 177.584 -0.210 0.000 1.164 278 A CA 1.122 53.123 52.037 -0.059 0.000 0.643 278 A CB -1.133 17.881 19.000 0.022 0.000 0.806 278 A HN 0.693 nan 8.150 nan 0.000 0.451 279 I N 0.084 120.436 120.570 -0.363 0.000 2.423 279 I HA -0.209 4.073 4.170 0.187 0.000 0.254 279 I C 2.299 178.312 176.117 -0.174 0.000 1.151 279 I CA 1.474 62.585 61.300 -0.316 0.000 1.421 279 I CB -1.643 36.127 38.000 -0.384 0.000 1.079 279 I HN 0.377 nan 8.210 nan 0.000 0.431 280 G N 0.144 108.875 108.800 -0.116 0.000 3.026 280 G HA2 -0.053 4.019 3.960 0.187 0.000 0.208 280 G HA3 -0.053 4.019 3.960 0.187 0.000 0.208 280 G C 1.577 176.271 174.900 -0.343 0.000 1.169 280 G CA -0.173 44.867 45.100 -0.101 0.000 0.788 280 G HN 0.264 nan 8.290 nan 0.000 0.533 281 L N 2.174 123.201 121.223 -0.327 0.000 2.043 281 L HA -0.180 4.272 4.340 0.187 0.000 0.212 281 L C 3.034 179.739 176.870 -0.275 0.000 1.075 281 L CA 2.618 57.235 54.840 -0.372 0.000 0.752 281 L CB -0.625 41.189 42.059 -0.408 0.000 0.891 281 L HN 0.322 nan 8.230 nan 0.000 0.432 282 S N -1.261 114.330 115.700 -0.182 0.000 2.419 282 S HA -0.164 4.418 4.470 0.187 0.000 0.233 282 S C 2.023 176.589 174.600 -0.056 0.000 1.016 282 S CA 1.427 59.553 58.200 -0.124 0.000 0.974 282 S CB -0.913 62.228 63.200 -0.098 0.000 0.786 282 S HN 0.546 nan 8.310 nan 0.000 0.492 283 I N 2.147 122.671 120.570 -0.077 0.000 2.193 283 I HA -0.085 4.198 4.170 0.187 0.000 0.240 283 I C 3.120 179.198 176.117 -0.065 0.000 1.084 283 I CA 1.094 62.388 61.300 -0.011 0.000 1.365 283 I CB -0.786 37.242 38.000 0.047 0.000 1.064 283 I HN 0.408 nan 8.210 nan 0.000 0.410 284 A N 0.991 123.616 122.820 -0.324 0.000 1.940 284 A HA -0.171 4.261 4.320 0.187 0.000 0.219 284 A C 2.305 179.849 177.584 -0.067 0.000 1.176 284 A CA 1.467 53.353 52.037 -0.251 0.000 0.631 284 A CB -0.891 17.877 19.000 -0.387 0.000 0.814 284 A HN 0.388 nan 8.150 nan 0.000 0.446 285 L N -1.851 119.316 121.223 -0.094 0.000 2.141 285 L HA -0.175 4.277 4.340 0.187 0.000 0.209 285 L C 2.590 179.466 176.870 0.011 0.000 1.094 285 L CA 1.578 56.375 54.840 -0.072 0.000 0.763 285 L CB -0.366 41.620 42.059 -0.122 0.000 0.908 285 L HN 0.603 nan 8.230 nan 0.000 0.437 286 H N -0.852 118.174 119.070 -0.072 0.000 2.431 286 H HA -0.024 4.644 4.556 0.187 0.000 0.295 286 H C 1.683 177.006 175.328 -0.009 0.000 1.038 286 H CA 1.603 57.626 56.048 -0.042 0.000 1.360 286 H CB 0.405 30.152 29.762 -0.025 0.000 1.433 286 H HN 0.149 nan 8.280 nan 0.000 0.536 287 V N -3.078 116.822 119.914 -0.024 0.000 3.528 287 V HA 0.551 4.783 4.120 0.187 0.000 0.294 287 V C 0.829 176.927 176.094 0.007 0.000 1.404 287 V CA 0.394 62.665 62.300 -0.049 0.000 1.065 287 V CB -0.124 31.700 31.823 0.003 0.000 0.904 287 V HN 0.630 nan 8.190 nan 0.000 0.435 288 G N -0.053 108.763 108.800 0.026 0.000 2.690 288 G HA2 -0.200 3.872 3.960 0.187 0.000 0.686 288 G HA3 -0.200 3.872 3.960 0.187 0.000 0.686 288 G C -0.448 174.534 174.900 0.136 0.000 1.277 288 G CA -0.025 45.120 45.100 0.075 0.000 0.799 288 G HN 0.282 nan 8.290 nan 0.000 0.613 289 F N 0.497 120.474 119.950 0.045 0.000 2.367 289 F HA 0.106 4.746 4.527 0.189 0.000 0.298 289 F C 2.291 178.181 175.800 0.150 0.000 1.094 289 F CA 1.923 59.990 58.000 0.111 0.000 1.409 289 F CB 0.161 39.212 39.000 0.085 0.000 1.064 289 F HN 0.488 nan 8.300 nan 0.000 0.528 290 D N -0.222 120.280 120.400 0.169 0.000 2.117 290 D HA -0.165 4.587 4.640 0.187 0.000 0.198 290 D C 1.941 178.243 176.300 0.003 0.000 0.982 290 D CA 1.029 55.083 54.000 0.089 0.000 0.828 290 D CB -0.405 40.447 40.800 0.086 0.000 0.967 290 D HN 0.201 nan 8.370 nan 0.000 0.464 291 N N -0.053 118.647 118.700 0.000 0.000 2.188 291 N HA -0.130 4.722 4.740 0.187 0.000 0.184 291 N C 1.642 177.110 175.510 -0.069 0.000 1.018 291 N CA 0.310 53.323 53.050 -0.063 0.000 0.858 291 N CB -0.402 38.044 38.487 -0.069 0.000 0.989 291 N HN 0.158 nan 8.380 nan 0.000 0.426 292 F N 2.418 122.229 119.950 -0.233 0.000 2.171 292 F HA -0.083 4.559 4.527 0.191 0.000 0.300 292 F C 2.078 177.709 175.800 -0.282 0.000 1.090 292 F CA 1.292 59.112 58.000 -0.301 0.000 1.293 292 F CB -0.077 38.624 39.000 -0.499 0.000 1.013 292 F HN 0.052 nan 8.300 nan 0.000 0.486 293 E N -0.645 119.381 120.200 -0.290 0.000 2.150 293 E HA -0.202 4.260 4.350 0.187 0.000 0.193 293 E C 2.138 178.651 176.600 -0.146 0.000 0.985 293 E CA 0.835 57.094 56.400 -0.235 0.000 0.814 293 E CB -0.184 29.467 29.700 -0.083 0.000 0.752 293 E HN 0.463 nan 8.360 nan 0.000 0.466 294 Q N 0.523 120.257 119.800 -0.110 0.000 2.079 294 Q HA -0.143 4.309 4.340 0.187 0.000 0.200 294 Q C 2.378 178.340 176.000 -0.063 0.000 0.974 294 Q CA 0.768 56.547 55.803 -0.040 0.000 0.840 294 Q CB -0.335 28.361 28.738 -0.070 0.000 0.898 294 Q HN 0.254 nan 8.270 nan 0.000 0.430 295 L N 0.531 121.660 121.223 -0.157 0.000 2.017 295 L HA -0.155 4.297 4.340 0.187 0.000 0.208 295 L C 2.137 178.963 176.870 -0.072 0.000 1.073 295 L CA 1.552 56.308 54.840 -0.139 0.000 0.745 295 L CB -0.658 41.276 42.059 -0.208 0.000 0.894 295 L HN 0.134 nan 8.230 nan 0.000 0.432 296 L N -0.996 120.117 121.223 -0.184 0.000 2.046 296 L HA -0.191 4.261 4.340 0.187 0.000 0.208 296 L C 2.754 179.564 176.870 -0.099 0.000 1.077 296 L CA 1.495 56.257 54.840 -0.130 0.000 0.747 296 L CB -0.952 40.973 42.059 -0.224 0.000 0.896 296 L HN 0.471 nan 8.230 nan 0.000 0.432 297 S N 0.343 116.012 115.700 -0.050 0.000 2.368 297 S HA -0.150 4.432 4.470 0.187 0.000 0.225 297 S C 2.052 176.599 174.600 -0.089 0.000 1.030 297 S CA 1.445 59.699 58.200 0.090 0.000 0.999 297 S CB -0.508 62.826 63.200 0.223 0.000 0.844 297 S HN 0.492 nan 8.310 nan 0.000 0.459 298 G N 0.794 109.266 108.800 -0.547 0.000 2.421 298 G HA2 -0.030 4.042 3.960 0.187 0.000 0.216 298 G HA3 -0.030 4.042 3.960 0.187 0.000 0.216 298 G C 1.738 176.366 174.900 -0.452 0.000 1.171 298 G CA 0.957 45.315 45.100 -1.235 0.000 0.775 298 G HN 0.760 nan 8.290 nan 0.000 0.543 299 A N 0.166 122.830 122.820 -0.261 0.000 1.930 299 A HA -0.078 4.354 4.320 0.187 0.000 0.217 299 A C 2.132 179.675 177.584 -0.069 0.000 1.175 299 A CA 2.064 53.947 52.037 -0.257 0.000 0.627 299 A CB -0.736 17.792 19.000 -0.787 0.000 0.815 299 A HN 0.494 nan 8.150 nan 0.000 0.443 300 H N -2.080 116.915 119.070 -0.125 0.000 2.387 300 H HA -0.192 4.482 4.556 0.197 0.000 0.299 300 H C 1.715 177.103 175.328 0.101 0.000 1.090 300 H CA 1.898 57.942 56.048 -0.007 0.000 1.332 300 H CB -0.469 29.301 29.762 0.014 0.000 1.386 300 H HN 0.695 nan 8.280 nan 0.000 0.516 301 W N 0.077 121.336 121.300 -0.068 0.000 2.355 301 W HA -0.228 4.446 4.660 0.023 0.000 0.309 301 W C 2.342 178.861 176.519 0.000 0.000 1.206 301 W CA 1.814 59.137 57.345 -0.037 0.000 1.284 301 W CB -0.349 29.173 29.460 0.103 0.000 1.145 301 W HN 0.254 nan 8.180 nan 0.000 0.502 302 M N 1.098 120.907 119.600 0.348 0.000 2.159 302 M HA -0.188 4.404 4.480 0.187 0.000 0.263 302 M C 1.376 177.800 176.300 0.207 0.000 1.063 302 M CA 2.039 57.511 55.300 0.287 0.000 1.110 302 M CB -0.911 31.866 32.600 0.294 0.000 1.374 302 M HN -0.102 nan 8.290 nan 0.000 0.411 303 D N -0.298 120.226 120.400 0.206 0.000 2.117 303 D HA -0.188 4.564 4.640 0.187 0.000 0.197 303 D C 2.018 178.345 176.300 0.044 0.000 0.987 303 D CA 1.372 55.571 54.000 0.330 0.000 0.829 303 D CB -0.339 40.692 40.800 0.384 0.000 0.961 303 D HN 0.555 nan 8.370 nan 0.000 0.460 304 Q N -0.697 118.988 119.800 -0.191 0.000 2.119 304 Q HA -0.173 4.279 4.340 0.187 0.000 0.201 304 Q C 2.027 177.790 176.000 -0.396 0.000 0.972 304 Q CA 1.100 56.686 55.803 -0.362 0.000 0.847 304 Q CB -0.137 28.324 28.738 -0.462 0.000 0.903 304 Q HN 0.482 nan 8.270 nan 0.000 0.433 305 H N 0.106 118.857 119.070 -0.533 0.000 2.321 305 H HA -0.187 4.458 4.556 0.147 0.000 0.300 305 H C 1.696 176.896 175.328 -0.213 0.000 1.087 305 H CA 1.821 57.576 56.048 -0.487 0.000 1.319 305 H CB -0.304 29.100 29.762 -0.597 0.000 1.379 305 H HN 0.238 nan 8.280 nan 0.000 0.501 306 F N 1.282 121.057 119.950 -0.292 0.000 2.171 306 F HA -0.074 4.559 4.527 0.177 0.000 0.300 306 F C 2.610 178.155 175.800 -0.424 0.000 1.090 306 F CA 1.796 59.608 58.000 -0.315 0.000 1.293 306 F CB -0.451 38.390 39.000 -0.264 0.000 1.013 306 F HN 0.128 nan 8.300 nan 0.000 0.486 307 R N -0.537 119.552 120.500 -0.685 0.000 2.127 307 R HA -0.047 4.406 4.340 0.187 0.000 0.217 307 R C 1.754 177.685 176.300 -0.614 0.000 1.074 307 R CA 1.635 57.200 56.100 -0.891 0.000 0.991 307 R CB -0.257 29.414 30.300 -1.049 0.000 0.895 307 R HN 0.439 nan 8.270 nan 0.000 0.450 308 T N -3.236 111.025 114.554 -0.489 0.000 3.023 308 T HA 0.171 4.633 4.350 0.187 0.000 0.253 308 T C 0.342 174.841 174.700 -0.335 0.000 1.038 308 T CA -0.272 61.602 62.100 -0.376 0.000 0.962 308 T CB 0.542 69.220 68.868 -0.317 0.000 1.018 308 T HN -0.110 nan 8.240 nan 0.000 0.521 309 T N 4.636 118.949 114.554 -0.402 0.000 2.806 309 T HA 0.457 4.919 4.350 0.187 0.000 0.290 309 T C -2.688 171.854 174.700 -0.264 0.000 0.966 309 T CA -1.094 60.795 62.100 -0.351 0.000 1.060 309 T CB 1.197 69.735 68.868 -0.550 0.000 0.927 309 T HN 0.094 nan 8.240 nan 0.000 0.485 310 P HA 0.097 nan 4.420 nan 0.000 0.264 310 P C 1.176 178.399 177.300 -0.128 0.000 1.183 310 P CA -0.090 62.923 63.100 -0.146 0.000 0.763 310 P CB 0.402 32.035 31.700 -0.111 0.000 0.807 311 L N 3.085 124.238 121.223 -0.117 0.000 2.034 311 L HA -0.296 4.156 4.340 0.187 0.000 0.217 311 L C 2.249 179.075 176.870 -0.073 0.000 1.077 311 L CA 2.173 56.960 54.840 -0.088 0.000 0.769 311 L CB -1.078 40.930 42.059 -0.085 0.000 0.890 311 L HN 0.557 nan 8.230 nan 0.000 0.435 312 E N 0.304 120.460 120.200 -0.072 0.000 2.331 312 E HA -0.219 4.243 4.350 0.187 0.000 0.199 312 E C 1.137 177.717 176.600 -0.033 0.000 1.008 312 E CA 1.142 57.506 56.400 -0.060 0.000 0.843 312 E CB -0.056 29.607 29.700 -0.062 0.000 0.761 312 E HN 0.442 nan 8.360 nan 0.000 0.507 313 K N 0.575 120.958 120.400 -0.029 0.000 2.536 313 K HA 0.154 4.586 4.320 0.187 0.000 0.203 313 K C -0.279 176.350 176.600 0.049 0.000 1.063 313 K CA -0.282 56.019 56.287 0.024 0.000 1.063 313 K CB 0.539 33.048 32.500 0.016 0.000 0.843 313 K HN 0.008 nan 8.250 nan 0.000 0.521 314 N N 1.438 120.138 118.700 -0.000 0.000 2.420 314 N HA 0.154 5.006 4.740 0.187 0.000 0.249 314 N C 0.756 176.364 175.510 0.163 0.000 1.033 314 N CA 0.145 53.199 53.050 0.007 0.000 0.944 314 N CB 1.558 40.022 38.487 -0.039 0.000 1.113 314 N HN 0.086 nan 8.380 nan 0.000 0.502 315 A N 6.744 129.825 122.820 0.436 0.000 1.859 315 A HA -0.112 4.320 4.320 0.187 0.000 0.218 315 A C -0.605 177.042 177.584 0.106 0.000 1.209 315 A CA 1.549 53.733 52.037 0.245 0.000 0.639 315 A CB -1.451 17.674 19.000 0.209 0.000 0.835 315 A HN 0.574 nan 8.150 nan 0.000 0.450 316 P HA -0.095 nan 4.420 nan 0.000 0.216 316 P C 1.550 178.858 177.300 0.013 0.000 1.150 316 P CA 1.381 64.483 63.100 0.003 0.000 0.837 316 P CB -0.118 31.501 31.700 -0.135 0.000 0.786 317 V N -0.795 119.164 119.914 0.075 0.000 2.379 317 V HA -0.190 4.042 4.120 0.187 0.000 0.245 317 V C 2.409 178.482 176.094 -0.034 0.000 1.044 317 V CA 1.487 63.817 62.300 0.050 0.000 1.036 317 V CB -1.166 30.703 31.823 0.077 0.000 0.664 317 V HN 0.065 nan 8.190 nan 0.000 0.453 318 L N -0.719 120.461 121.223 -0.072 0.000 2.017 318 L HA -0.174 4.278 4.340 0.187 0.000 0.208 318 L C 2.427 179.205 176.870 -0.154 0.000 1.073 318 L CA 1.539 56.263 54.840 -0.194 0.000 0.745 318 L CB -0.535 41.321 42.059 -0.338 0.000 0.894 318 L HN 0.285 nan 8.230 nan 0.000 0.432 319 L N -0.507 120.671 121.223 -0.076 0.000 2.046 319 L HA -0.211 4.241 4.340 0.187 0.000 0.208 319 L C 2.884 179.773 176.870 0.033 0.000 1.077 319 L CA 1.179 56.021 54.840 0.003 0.000 0.747 319 L CB -0.741 41.325 42.059 0.011 0.000 0.896 319 L HN 0.258 nan 8.230 nan 0.000 0.432 320 A N -0.221 122.599 122.820 0.000 0.000 1.858 320 A HA -0.217 4.215 4.320 0.187 0.000 0.216 320 A C 2.249 179.809 177.584 -0.039 0.000 1.190 320 A CA 1.646 53.670 52.037 -0.021 0.000 0.617 320 A CB -0.390 18.577 19.000 -0.056 0.000 0.827 320 A HN 0.274 nan 8.150 nan 0.000 0.443 321 M N -0.370 119.195 119.600 -0.058 0.000 2.229 321 M HA 0.011 4.603 4.480 0.187 0.000 0.264 321 M C 2.065 178.359 176.300 -0.010 0.000 1.063 321 M CA 0.994 56.260 55.300 -0.057 0.000 1.114 321 M CB -1.523 31.019 32.600 -0.097 0.000 1.387 321 M HN 0.363 nan 8.290 nan 0.000 0.420 322 L N -0.651 120.564 121.223 -0.013 0.000 2.093 322 L HA -0.111 4.342 4.340 0.187 0.000 0.208 322 L C 2.577 179.507 176.870 0.100 0.000 1.085 322 L CA 1.190 56.037 54.840 0.012 0.000 0.755 322 L CB -1.144 40.959 42.059 0.075 0.000 0.904 322 L HN 0.380 nan 8.230 nan 0.000 0.435 323 G N 0.183 109.089 108.800 0.176 0.000 2.402 323 G HA2 -0.207 3.865 3.960 0.187 0.000 0.216 323 G HA3 -0.207 3.865 3.960 0.187 0.000 0.216 323 G C 1.503 176.571 174.900 0.280 0.000 1.162 323 G CA 0.333 45.598 45.100 0.274 0.000 0.777 323 G HN 0.128 nan 8.290 nan 0.000 0.539 324 I N 0.034 120.714 120.570 0.183 0.000 2.208 324 I HA -0.158 4.124 4.170 0.187 0.000 0.245 324 I C 2.378 178.691 176.117 0.327 0.000 1.097 324 I CA 0.683 62.121 61.300 0.229 0.000 1.363 324 I CB -1.213 36.834 38.000 0.078 0.000 1.051 324 I HN 0.474 nan 8.210 nan 0.000 0.413 325 W N 1.284 122.594 121.300 0.017 0.000 2.315 325 W HA -0.334 4.439 4.660 0.189 0.000 0.323 325 W C 2.626 179.228 176.519 0.138 0.000 1.233 325 W CA 1.544 58.878 57.345 -0.019 0.000 1.267 325 W CB -0.489 28.843 29.460 -0.212 0.000 1.160 325 W HN 0.092 nan 8.180 nan 0.000 0.474 326 Y N 0.426 120.917 120.300 0.319 0.000 2.242 326 Y HA -0.173 4.488 4.550 0.186 0.000 0.291 326 Y C 2.465 178.479 175.900 0.191 0.000 1.137 326 Y CA 1.471 59.689 58.100 0.196 0.000 1.181 326 Y CB -1.184 37.371 38.460 0.159 0.000 0.989 326 Y HN -0.048 nan 8.280 nan 0.000 0.527 327 I N -0.174 120.618 120.570 0.370 0.000 2.193 327 I HA -0.269 4.013 4.170 0.187 0.000 0.240 327 I C 1.413 177.679 176.117 0.247 0.000 1.084 327 I CA 1.668 63.157 61.300 0.315 0.000 1.365 327 I CB -0.354 37.896 38.000 0.415 0.000 1.064 327 I HN 0.167 nan 8.210 nan 0.000 0.410 328 N N -0.803 118.066 118.700 0.282 0.000 2.415 328 N HA -0.024 4.828 4.740 0.187 0.000 0.176 328 N C 1.541 177.083 175.510 0.054 0.000 1.042 328 N CA 0.601 53.806 53.050 0.258 0.000 0.902 328 N CB 0.175 38.943 38.487 0.468 0.000 0.986 328 N HN 0.296 nan 8.380 nan 0.000 0.447 329 C N -1.216 117.984 119.300 -0.166 0.000 2.464 329 C HA 0.278 4.850 4.460 0.187 0.000 0.348 329 C C 1.583 176.040 174.990 -0.888 0.000 1.367 329 C CA -0.161 58.436 59.018 -0.702 0.000 2.012 329 C CB -0.700 26.346 27.740 -1.157 0.000 2.434 329 C HN 0.369 nan 8.230 nan 0.000 0.536 330 F N 0.875 120.572 119.950 -0.422 0.000 2.749 330 F HA 0.282 4.921 4.527 0.186 0.000 0.300 330 F C 1.960 177.742 175.800 -0.031 0.000 1.103 330 F CA 1.012 58.916 58.000 -0.160 0.000 1.342 330 F CB -0.179 38.812 39.000 -0.015 0.000 1.098 330 F HN 0.342 nan 8.300 nan 0.000 0.586 331 G N 0.453 109.331 108.800 0.129 0.000 2.179 331 G HA2 -0.319 3.753 3.960 0.187 0.000 0.257 331 G HA3 -0.319 3.753 3.960 0.187 0.000 0.257 331 G C 0.011 174.992 174.900 0.134 0.000 1.010 331 G CA 0.009 45.178 45.100 0.115 0.000 0.736 331 G HN 0.309 nan 8.290 nan 0.000 0.513 332 C N 0.598 120.004 119.300 0.177 0.000 2.627 332 C HA 0.301 4.873 4.460 0.187 0.000 0.404 332 C C 1.840 176.909 174.990 0.131 0.000 1.340 332 C CA -0.091 59.012 59.018 0.143 0.000 1.758 332 C CB 0.252 28.076 27.740 0.141 0.000 2.501 332 C HN 0.630 nan 8.230 nan 0.000 0.588 333 E N 0.720 120.977 120.200 0.095 0.000 2.208 333 E HA -0.081 4.381 4.350 0.187 0.000 0.193 333 E C 1.200 177.864 176.600 0.106 0.000 0.988 333 E CA 0.984 57.430 56.400 0.077 0.000 0.828 333 E CB 0.271 29.992 29.700 0.035 0.000 0.763 333 E HN 0.897 nan 8.360 nan 0.000 0.478 334 T N -1.846 112.793 114.554 0.143 0.000 2.926 334 T HA 0.453 4.915 4.350 0.187 0.000 0.289 334 T C -0.764 174.065 174.700 0.215 0.000 1.054 334 T CA -1.001 61.232 62.100 0.222 0.000 1.015 334 T CB 2.258 71.335 68.868 0.348 0.000 1.167 334 T HN -0.163 nan 8.240 nan 0.000 0.526 335 Q N 0.674 120.598 119.800 0.206 0.000 2.275 335 Q HA 0.671 5.123 4.340 0.187 0.000 0.266 335 Q C -1.191 174.730 176.000 -0.132 0.000 1.002 335 Q CA -0.473 55.375 55.803 0.075 0.000 0.761 335 Q CB 1.536 30.332 28.738 0.098 0.000 1.255 335 Q HN 1.127 nan 8.270 nan 0.000 0.446 336 A N 3.123 125.753 122.820 -0.317 0.000 2.310 336 A HA 0.757 5.189 4.320 0.187 0.000 0.299 336 A C -0.904 176.435 177.584 -0.408 0.000 1.147 336 A CA -0.532 51.056 52.037 -0.749 0.000 0.818 336 A CB 1.099 19.533 19.000 -0.943 0.000 1.096 336 A HN 0.558 nan 8.150 nan 0.000 0.495 337 V N 3.690 123.372 119.914 -0.387 0.000 2.376 337 V HA 0.325 4.558 4.120 0.187 0.000 0.287 337 V C -0.492 175.547 176.094 -0.092 0.000 1.015 337 V CA -0.045 62.175 62.300 -0.134 0.000 0.834 337 V CB 0.941 32.736 31.823 -0.046 0.000 1.001 337 V HN 0.721 nan 8.190 nan 0.000 0.428 338 L N 7.294 128.470 121.223 -0.078 0.000 2.502 338 L HA 0.407 4.859 4.340 0.187 0.000 0.247 338 L C -2.508 174.471 176.870 0.181 0.000 1.180 338 L CA -1.564 53.247 54.840 -0.047 0.000 0.956 338 L CB 1.469 43.310 42.059 -0.364 0.000 1.282 338 L HN 0.400 nan 8.230 nan 0.000 0.470 339 P HA 0.006 nan 4.420 nan 0.000 0.271 339 P C -0.836 176.657 177.300 0.322 0.000 1.220 339 P CA 0.040 63.316 63.100 0.292 0.000 0.768 339 P CB 0.362 32.167 31.700 0.175 0.000 0.848 340 Y N 2.250 122.683 120.300 0.222 0.000 2.812 340 Y HA 0.331 4.994 4.550 0.188 0.000 0.354 340 Y C 0.204 176.196 175.900 0.152 0.000 1.276 340 Y CA 0.053 58.276 58.100 0.204 0.000 1.639 340 Y CB -0.173 38.463 38.460 0.294 0.000 1.741 340 Y HN 0.360 nan 8.280 nan 0.000 0.479 341 D N -0.464 120.057 120.400 0.201 0.000 2.688 341 D HA 0.083 4.835 4.640 0.187 0.000 0.210 341 D C 0.584 176.971 176.300 0.145 0.000 1.333 341 D CA -0.276 53.838 54.000 0.190 0.000 0.920 341 D CB 1.143 42.090 40.800 0.245 0.000 1.554 341 D HN 0.039 nan 8.370 nan 0.000 0.579 342 Q N 2.164 121.999 119.800 0.057 0.000 2.135 342 Q HA -0.138 4.314 4.340 0.187 0.000 0.204 342 Q C 0.834 176.906 176.000 0.120 0.000 0.981 342 Q CA 1.762 57.565 55.803 -0.001 0.000 0.856 342 Q CB -0.174 28.462 28.738 -0.170 0.000 0.902 342 Q HN 0.775 nan 8.270 nan 0.000 0.425 343 Y N -0.783 119.628 120.300 0.184 0.000 2.333 343 Y HA -0.087 4.575 4.550 0.186 0.000 0.290 343 Y C 1.040 177.055 175.900 0.192 0.000 1.144 343 Y CA 0.313 58.538 58.100 0.208 0.000 1.228 343 Y CB 0.254 38.812 38.460 0.164 0.000 0.985 343 Y HN 0.049 nan 8.280 nan 0.000 0.542 344 L N 0.620 122.027 121.223 0.308 0.000 2.737 344 L HA 0.022 4.475 4.340 0.187 0.000 0.236 344 L C 1.457 178.457 176.870 0.217 0.000 1.219 344 L CA -0.048 54.918 54.840 0.209 0.000 1.021 344 L CB -0.597 41.529 42.059 0.112 0.000 1.291 344 L HN 0.435 nan 8.230 nan 0.000 0.470 345 H N -1.867 117.294 119.070 0.151 0.000 2.543 345 H HA -0.020 4.648 4.556 0.187 0.000 0.286 345 H C 1.764 177.165 175.328 0.121 0.000 1.037 345 H CA 0.703 56.822 56.048 0.118 0.000 1.250 345 H CB 0.048 29.853 29.762 0.072 0.000 1.373 345 H HN 0.080 nan 8.280 nan 0.000 0.580 346 R N -0.635 119.712 120.500 -0.255 0.000 2.472 346 R HA 0.083 4.535 4.340 0.187 0.000 0.279 346 R C 0.733 177.038 176.300 0.008 0.000 0.953 346 R CA -0.115 55.886 56.100 -0.165 0.000 1.088 346 R CB -0.369 29.735 30.300 -0.326 0.000 1.197 346 R HN 0.340 nan 8.270 nan 0.000 0.536 347 F N 2.012 121.943 119.950 -0.031 0.000 2.075 347 F HA -0.178 4.460 4.527 0.185 0.000 0.297 347 F C 2.224 178.112 175.800 0.146 0.000 1.113 347 F CA 1.853 59.892 58.000 0.066 0.000 1.218 347 F CB -0.114 38.961 39.000 0.125 0.000 0.984 347 F HN 0.056 nan 8.300 nan 0.000 0.472 348 A N 0.228 123.177 122.820 0.216 0.000 1.902 348 A HA -0.090 4.342 4.320 0.187 0.000 0.217 348 A C 2.370 179.957 177.584 0.004 0.000 1.181 348 A CA 1.831 53.920 52.037 0.087 0.000 0.623 348 A CB -1.580 17.475 19.000 0.092 0.000 0.818 348 A HN 0.501 nan 8.150 nan 0.000 0.443 349 A N -1.635 121.189 122.820 0.007 0.000 1.972 349 A HA -0.098 4.334 4.320 0.187 0.000 0.219 349 A C 2.100 179.611 177.584 -0.122 0.000 1.169 349 A CA 1.630 53.645 52.037 -0.037 0.000 0.635 349 A CB -0.751 18.235 19.000 -0.023 0.000 0.810 349 A HN 0.744 nan 8.150 nan 0.000 0.446 350 Y N -0.702 119.414 120.300 -0.307 0.000 2.145 350 Y HA -0.186 4.476 4.550 0.186 0.000 0.286 350 Y C 1.764 177.300 175.900 -0.606 0.000 1.145 350 Y CA 1.927 59.726 58.100 -0.502 0.000 1.148 350 Y CB -0.414 37.630 38.460 -0.695 0.000 0.981 350 Y HN 0.279 nan 8.280 nan 0.000 0.507 351 F N 0.145 119.863 119.950 -0.387 0.000 2.661 351 F HA -0.059 4.581 4.527 0.188 0.000 0.298 351 F C 2.537 178.152 175.800 -0.307 0.000 1.137 351 F CA 1.008 58.754 58.000 -0.424 0.000 1.454 351 F CB -0.301 38.428 39.000 -0.450 0.000 1.103 351 F HN 0.142 nan 8.300 nan 0.000 0.577 352 Q N 0.622 120.351 119.800 -0.119 0.000 2.124 352 Q HA -0.277 4.175 4.340 0.187 0.000 0.202 352 Q C 2.261 178.182 176.000 -0.132 0.000 0.977 352 Q CA 1.860 57.619 55.803 -0.072 0.000 0.850 352 Q CB -0.084 28.626 28.738 -0.046 0.000 0.901 352 Q HN 0.550 nan 8.270 nan 0.000 0.429 353 Q N -0.948 118.700 119.800 -0.253 0.000 2.033 353 Q HA -0.080 4.372 4.340 0.187 0.000 0.196 353 Q C 2.017 177.816 176.000 -0.335 0.000 0.970 353 Q CA 1.338 56.968 55.803 -0.288 0.000 0.828 353 Q CB -0.419 28.098 28.738 -0.367 0.000 0.895 353 Q HN 0.457 nan 8.270 nan 0.000 0.440 354 G N 1.184 109.662 108.800 -0.536 0.000 2.513 354 G HA2 -0.347 3.725 3.960 0.187 0.000 0.219 354 G HA3 -0.347 3.725 3.960 0.187 0.000 0.219 354 G C 1.263 176.055 174.900 -0.179 0.000 1.160 354 G CA 1.230 46.031 45.100 -0.498 0.000 0.767 354 G HN 0.468 nan 8.290 nan 0.000 0.571 355 D N 0.127 120.501 120.400 -0.043 0.000 2.106 355 D HA 0.000 4.752 4.640 0.187 0.000 0.203 355 D C 2.774 179.094 176.300 0.033 0.000 0.977 355 D CA 0.762 54.794 54.000 0.053 0.000 0.844 355 D CB -0.160 40.691 40.800 0.085 0.000 1.002 355 D HN 0.310 nan 8.370 nan 0.000 0.461 356 M N 0.354 119.952 119.600 -0.003 0.000 2.175 356 M HA -0.097 4.495 4.480 0.187 0.000 0.264 356 M C 2.179 178.468 176.300 -0.018 0.000 1.063 356 M CA 1.106 56.405 55.300 -0.002 0.000 1.119 356 M CB -0.150 32.442 32.600 -0.014 0.000 1.377 356 M HN 0.008 nan 8.290 nan 0.000 0.415 357 E N -0.258 119.908 120.200 -0.057 0.000 2.274 357 E HA -0.102 4.360 4.350 0.187 0.000 0.194 357 E C 1.720 178.303 176.600 -0.028 0.000 0.996 357 E CA 0.902 57.269 56.400 -0.055 0.000 0.840 357 E CB 0.294 29.934 29.700 -0.101 0.000 0.772 357 E HN 0.379 nan 8.360 nan 0.000 0.491 358 S N 0.860 116.548 115.700 -0.020 0.000 2.336 358 S HA -0.009 4.573 4.470 0.187 0.000 0.216 358 S C 1.263 175.878 174.600 0.025 0.000 1.032 358 S CA 0.775 58.976 58.200 0.001 0.000 0.973 358 S CB -0.004 63.216 63.200 0.034 0.000 0.888 358 S HN 0.276 nan 8.310 nan 0.000 0.455 359 N N 1.137 119.885 118.700 0.079 0.000 2.235 359 N HA 0.178 5.030 4.740 0.187 0.000 0.209 359 N C 0.338 175.881 175.510 0.055 0.000 1.122 359 N CA 0.022 53.152 53.050 0.134 0.000 0.845 359 N CB 0.321 39.007 38.487 0.331 0.000 1.004 359 N HN 0.310 nan 8.380 nan 0.000 0.499 360 G N 0.915 109.734 108.800 0.032 0.000 3.209 360 G HA2 0.156 4.228 3.960 0.187 0.000 0.274 360 G HA3 0.156 4.228 3.960 0.187 0.000 0.274 360 G C 0.215 175.140 174.900 0.042 0.000 0.850 360 G CA -0.179 44.927 45.100 0.009 0.000 1.907 360 G HN -0.097 nan 8.290 nan 0.000 0.591 361 K N 0.424 120.849 120.400 0.041 0.000 2.444 361 K HA 0.347 4.779 4.320 0.187 0.000 0.252 361 K C -0.505 176.168 176.600 0.122 0.000 0.993 361 K CA -1.009 55.344 56.287 0.109 0.000 0.847 361 K CB 1.899 34.448 32.500 0.082 0.000 1.340 361 K HN 0.415 nan 8.250 nan 0.000 0.446 362 Y N -1.530 118.737 120.300 -0.055 0.000 2.666 362 Y HA 0.429 5.090 4.550 0.187 0.000 0.260 362 Y C -0.253 175.602 175.900 -0.075 0.000 1.089 362 Y CA -0.600 57.440 58.100 -0.100 0.000 1.246 362 Y CB 0.849 39.253 38.460 -0.093 0.000 1.353 362 Y HN 0.143 nan 8.280 nan 0.000 0.558 363 I N 3.242 123.546 120.570 -0.443 0.000 2.406 363 I HA 0.251 4.533 4.170 0.187 0.000 0.290 363 I C 0.565 176.595 176.117 -0.145 0.000 0.999 363 I CA -0.772 60.294 61.300 -0.391 0.000 1.124 363 I CB 1.543 39.265 38.000 -0.464 0.000 1.289 363 I HN 0.316 nan 8.210 nan 0.000 0.441 364 T N 2.684 117.183 114.554 -0.092 0.000 2.726 364 T HA 0.223 4.685 4.350 0.187 0.000 0.294 364 T C 0.974 175.677 174.700 0.005 0.000 1.013 364 T CA -0.404 61.691 62.100 -0.009 0.000 0.996 364 T CB 0.991 69.866 68.868 0.012 0.000 1.016 364 T HN 0.560 nan 8.240 nan 0.000 0.529 365 K N 0.357 120.781 120.400 0.041 0.000 2.504 365 K HA -0.001 4.432 4.320 0.187 0.000 0.195 365 K C 2.122 178.743 176.600 0.034 0.000 1.036 365 K CA 0.849 57.169 56.287 0.054 0.000 0.984 365 K CB -0.070 32.477 32.500 0.079 0.000 0.788 365 K HN 0.727 nan 8.250 nan 0.000 0.488 366 S N -1.096 114.615 115.700 0.018 0.000 2.535 366 S HA 0.171 4.753 4.470 0.187 0.000 0.214 366 S C 1.373 175.968 174.600 -0.008 0.000 0.980 366 S CA 0.244 58.450 58.200 0.010 0.000 0.907 366 S CB 0.581 63.788 63.200 0.011 0.000 0.790 366 S HN 0.373 nan 8.310 nan 0.000 0.510 367 G N 0.700 109.486 108.800 -0.025 0.000 2.176 367 G HA2 -0.062 4.010 3.960 0.187 0.000 0.232 367 G HA3 -0.062 4.010 3.960 0.187 0.000 0.232 367 G C 0.229 175.089 174.900 -0.068 0.000 0.986 367 G CA -0.172 44.897 45.100 -0.051 0.000 0.643 367 G HN 1.243 nan 8.290 nan 0.000 0.522 368 A N 0.377 123.164 122.820 -0.054 0.000 2.354 368 A HA 0.721 5.153 4.320 0.187 0.000 0.269 368 A C 0.756 178.282 177.584 -0.096 0.000 1.109 368 A CA -0.000 52.004 52.037 -0.055 0.000 0.800 368 A CB 0.447 19.431 19.000 -0.026 0.000 1.045 368 A HN 0.562 nan 8.150 nan 0.000 0.489 369 R N 1.985 122.432 120.500 -0.087 0.000 2.389 369 R HA 0.336 4.788 4.340 0.187 0.000 0.295 369 R C 0.075 176.318 176.300 -0.094 0.000 1.075 369 R CA -0.233 55.808 56.100 -0.099 0.000 1.005 369 R CB 0.298 30.596 30.300 -0.003 0.000 0.987 369 R HN 0.739 nan 8.270 nan 0.000 0.452 370 V N 1.432 121.256 119.914 -0.150 0.000 2.928 370 V HA -0.044 4.189 4.120 0.187 0.000 0.307 370 V C 0.766 176.698 176.094 -0.270 0.000 1.105 370 V CA 0.296 62.400 62.300 -0.328 0.000 1.223 370 V CB 0.872 32.389 31.823 -0.511 0.000 0.930 370 V HN 0.884 nan 8.190 nan 0.000 0.499 371 D N 1.854 122.064 120.400 -0.316 0.000 2.402 371 D HA 0.156 4.908 4.640 0.187 0.000 0.216 371 D C 0.225 176.520 176.300 -0.009 0.000 1.128 371 D CA 0.174 54.126 54.000 -0.079 0.000 0.833 371 D CB 0.115 40.948 40.800 0.055 0.000 0.971 371 D HN 1.053 nan 8.370 nan 0.000 0.503 372 H N -2.957 116.092 119.070 -0.035 0.000 2.918 372 H HA 0.392 5.060 4.556 0.187 0.000 0.303 372 H C -0.754 174.504 175.328 -0.117 0.000 1.380 372 H CA -0.930 55.095 56.048 -0.038 0.000 1.134 372 H CB 0.269 30.010 29.762 -0.035 0.000 1.842 372 H HN -0.325 nan 8.280 nan 0.000 0.533 373 Q N 0.568 120.410 119.800 0.071 0.000 2.354 373 Q HA 0.335 4.787 4.340 0.187 0.000 0.244 373 Q C 0.220 175.973 176.000 -0.411 0.000 0.969 373 Q CA 0.590 56.330 55.803 -0.105 0.000 0.885 373 Q CB 1.691 30.417 28.738 -0.020 0.000 1.241 373 Q HN 0.969 nan 8.270 nan 0.000 0.461 374 T N -2.843 111.323 114.554 -0.648 0.000 2.482 374 T HA 0.484 4.946 4.350 0.187 0.000 0.211 374 T C 0.532 174.587 174.700 -1.075 0.000 0.922 374 T CA -0.223 61.022 62.100 -1.424 0.000 1.141 374 T CB -0.493 67.879 68.868 -0.826 0.000 2.503 374 T HN 0.596 nan 8.240 nan 0.000 0.487 375 G N 3.791 112.222 108.800 -0.614 0.000 2.138 375 G HA2 0.421 4.493 3.960 0.187 0.000 0.256 375 G HA3 0.421 4.493 3.960 0.187 0.000 0.256 375 G C -2.284 172.613 174.900 -0.005 0.000 1.141 375 G CA -0.564 44.492 45.100 -0.073 0.000 0.967 375 G HN 0.582 nan 8.290 nan 0.000 0.435 376 P HA 0.228 nan 4.420 nan 0.000 0.274 376 P C 0.166 177.522 177.300 0.095 0.000 1.260 376 P CA -0.559 62.609 63.100 0.113 0.000 0.793 376 P CB 0.934 32.741 31.700 0.179 0.000 1.048 377 I N 0.166 120.796 120.570 0.100 0.000 2.352 377 I HA 0.134 4.416 4.170 0.187 0.000 0.290 377 I C -0.019 176.217 176.117 0.199 0.000 1.036 377 I CA -0.476 60.886 61.300 0.103 0.000 1.336 377 I CB 0.837 38.870 38.000 0.055 0.000 1.407 377 I HN -0.067 nan 8.210 nan 0.000 0.497 378 V N 7.336 127.348 119.914 0.165 0.000 2.472 378 V HA 0.514 4.746 4.120 0.187 0.000 0.290 378 V C -0.469 175.769 176.094 0.240 0.000 1.037 378 V CA -0.323 62.072 62.300 0.157 0.000 0.908 378 V CB 1.285 33.140 31.823 0.054 0.000 0.985 378 V HN 0.821 nan 8.190 nan 0.000 0.454 379 W N 2.687 123.950 121.300 -0.062 0.000 2.989 379 W HA 0.823 5.597 4.660 0.190 0.000 0.344 379 W C -0.375 176.085 176.519 -0.098 0.000 1.233 379 W CA -0.641 56.649 57.345 -0.092 0.000 1.187 379 W CB 1.239 30.617 29.460 -0.138 0.000 1.443 379 W HN 1.039 nan 8.180 nan 0.000 0.573 380 G N 0.887 109.637 108.800 -0.084 0.000 2.347 380 G HA2 0.386 4.459 3.960 0.187 0.000 0.303 380 G HA3 0.386 4.459 3.960 0.187 0.000 0.303 380 G C -2.088 172.845 174.900 0.055 0.000 1.481 380 G CA -0.877 44.072 45.100 -0.253 0.000 0.914 380 G HN 0.505 nan 8.290 nan 0.000 0.638 381 E N 0.134 120.451 120.200 0.196 0.000 2.356 381 E HA 0.514 4.976 4.350 0.187 0.000 0.275 381 E C -2.618 174.106 176.600 0.207 0.000 0.904 381 E CA -1.455 55.112 56.400 0.278 0.000 0.757 381 E CB 2.813 32.780 29.700 0.445 0.000 1.232 381 E HN 0.329 nan 8.360 nan 0.000 0.442 382 P HA 0.105 nan 4.420 nan 0.000 0.269 382 P C 0.046 177.246 177.300 -0.166 0.000 1.215 382 P CA -0.117 62.994 63.100 0.019 0.000 0.780 382 P CB 0.472 32.206 31.700 0.058 0.000 0.898 383 G N 0.080 108.587 108.800 -0.489 0.000 2.448 383 G HA2 0.378 4.450 3.960 0.187 0.000 0.285 383 G HA3 0.378 4.450 3.960 0.187 0.000 0.285 383 G C 0.971 175.462 174.900 -0.682 0.000 1.176 383 G CA -0.285 44.147 45.100 -1.115 0.000 0.852 383 G HN 0.517 nan 8.290 nan 0.000 0.530 384 T N -0.640 113.689 114.554 -0.375 0.000 3.067 384 T HA -0.064 4.398 4.350 0.187 0.000 0.257 384 T C 1.864 176.388 174.700 -0.292 0.000 1.105 384 T CA 0.697 62.601 62.100 -0.327 0.000 1.104 384 T CB -0.222 68.644 68.868 -0.004 0.000 0.925 384 T HN 0.439 nan 8.240 nan 0.000 0.498 385 N N 2.496 121.079 118.700 -0.194 0.000 2.184 385 N HA -0.203 4.649 4.740 0.187 0.000 0.188 385 N C 2.080 177.425 175.510 -0.276 0.000 0.923 385 N CA 2.380 55.349 53.050 -0.136 0.000 0.897 385 N CB -1.217 37.199 38.487 -0.118 0.000 1.060 385 N HN 0.570 nan 8.380 nan 0.000 0.763 386 G N -0.021 108.468 108.800 -0.518 0.000 2.562 386 G HA2 -0.349 3.723 3.960 0.187 0.000 0.223 386 G HA3 -0.349 3.723 3.960 0.187 0.000 0.223 386 G C 1.235 175.353 174.900 -1.304 0.000 1.102 386 G CA 1.187 45.641 45.100 -1.076 0.000 0.742 386 G HN 0.478 nan 8.290 nan 0.000 0.587 387 Q N -0.700 118.298 119.800 -1.336 0.000 2.226 387 Q HA -0.075 4.377 4.340 0.187 0.000 0.204 387 Q C 1.732 177.388 176.000 -0.574 0.000 0.975 387 Q CA 0.986 56.147 55.803 -1.070 0.000 0.866 387 Q CB -0.072 28.238 28.738 -0.713 0.000 0.915 387 Q HN 0.661 nan 8.270 nan 0.000 0.440 388 H N -1.784 117.081 119.070 -0.342 0.000 2.551 388 H HA 0.351 5.019 4.556 0.187 0.000 0.271 388 H C 0.625 175.874 175.328 -0.132 0.000 0.984 388 H CA 0.464 56.408 56.048 -0.174 0.000 1.164 388 H CB 0.723 30.399 29.762 -0.144 0.000 1.437 388 H HN 0.245 nan 8.280 nan 0.000 0.550 389 A N 0.757 123.504 122.820 -0.122 0.000 2.446 389 A HA 0.180 4.612 4.320 0.187 0.000 0.199 389 A C 0.986 178.602 177.584 0.055 0.000 1.677 389 A CA -0.189 51.823 52.037 -0.042 0.000 1.600 389 A CB -0.898 18.070 19.000 -0.054 0.000 1.583 389 A HN 0.120 nan 8.150 nan 0.000 0.551 390 F N -0.976 119.135 119.950 0.269 0.000 2.641 390 F HA 0.077 4.715 4.527 0.186 0.000 0.298 390 F C 1.582 177.638 175.800 0.426 0.000 1.146 390 F CA 0.502 58.694 58.000 0.320 0.000 1.464 390 F CB -0.863 38.363 39.000 0.377 0.000 1.101 390 F HN 0.290 nan 8.300 nan 0.000 0.585 391 Y N 1.403 121.740 120.300 0.060 0.000 2.333 391 Y HA -0.200 4.462 4.550 0.186 0.000 0.290 391 Y C 2.638 178.732 175.900 0.323 0.000 1.144 391 Y CA 1.251 59.482 58.100 0.218 0.000 1.228 391 Y CB -1.079 37.466 38.460 0.142 0.000 0.985 391 Y HN 0.273 nan 8.280 nan 0.000 0.542 392 Q N 0.627 120.665 119.800 0.396 0.000 2.077 392 Q HA -0.223 4.229 4.340 0.187 0.000 0.206 392 Q C 2.202 178.374 176.000 0.286 0.000 0.989 392 Q CA 2.037 58.026 55.803 0.308 0.000 0.853 392 Q CB -0.795 28.065 28.738 0.204 0.000 0.907 392 Q HN 0.616 nan 8.270 nan 0.000 0.418 393 L N -0.739 120.647 121.223 0.271 0.000 2.109 393 L HA -0.009 4.443 4.340 0.187 0.000 0.207 393 L C 2.136 179.123 176.870 0.195 0.000 1.086 393 L CA 0.842 55.806 54.840 0.206 0.000 0.760 393 L CB -0.132 42.040 42.059 0.187 0.000 0.910 393 L HN 0.339 nan 8.230 nan 0.000 0.437 394 I N -0.895 119.808 120.570 0.222 0.000 2.226 394 I HA -0.313 3.969 4.170 0.187 0.000 0.245 394 I C 2.397 178.532 176.117 0.031 0.000 1.100 394 I CA 1.084 62.437 61.300 0.087 0.000 1.374 394 I CB -0.644 37.330 38.000 -0.043 0.000 1.057 394 I HN 0.369 nan 8.210 nan 0.000 0.413 395 H N 0.589 119.764 119.070 0.176 0.000 2.372 395 H HA 0.008 4.676 4.556 0.187 0.000 0.301 395 H C 1.189 176.617 175.328 0.166 0.000 1.065 395 H CA 1.165 57.352 56.048 0.231 0.000 1.364 395 H CB 0.235 30.229 29.762 0.387 0.000 1.406 395 H HN 0.476 nan 8.280 nan 0.000 0.521 396 Q N 0.065 119.996 119.800 0.219 0.000 2.112 396 Q HA 0.236 4.688 4.340 0.187 0.000 0.222 396 Q C 0.686 176.712 176.000 0.044 0.000 0.798 396 Q CA -0.349 55.484 55.803 0.051 0.000 1.060 396 Q CB 1.895 30.590 28.738 -0.073 0.000 1.184 396 Q HN 0.198 nan 8.270 nan 0.000 0.475 397 G N 0.432 109.277 108.800 0.074 0.000 2.510 397 G HA2 0.186 4.258 3.960 0.187 0.000 0.280 397 G HA3 0.186 4.258 3.960 0.187 0.000 0.280 397 G C 0.704 175.626 174.900 0.037 0.000 1.386 397 G CA -0.012 45.122 45.100 0.056 0.000 1.047 397 G HN 0.177 nan 8.290 nan 0.000 0.527 398 T N -2.634 111.938 114.554 0.030 0.000 3.134 398 T HA 0.385 4.847 4.350 0.187 0.000 0.260 398 T C 0.303 175.020 174.700 0.028 0.000 1.027 398 T CA -0.172 61.943 62.100 0.024 0.000 0.913 398 T CB 0.116 68.994 68.868 0.017 0.000 1.046 398 T HN 0.175 nan 8.240 nan 0.000 0.553 399 K N 1.341 121.761 120.400 0.033 0.000 2.259 399 K HA 0.593 5.025 4.320 0.187 0.000 0.252 399 K C -0.747 175.870 176.600 0.030 0.000 0.936 399 K CA -0.693 55.615 56.287 0.035 0.000 0.810 399 K CB 2.003 34.525 32.500 0.035 0.000 1.143 399 K HN 0.200 nan 8.250 nan 0.000 0.427 400 M N 4.128 123.740 119.600 0.020 0.000 2.144 400 M HA 0.426 5.018 4.480 0.187 0.000 0.356 400 M C -1.223 175.061 176.300 -0.026 0.000 1.217 400 M CA -0.257 55.025 55.300 -0.030 0.000 1.087 400 M CB 0.359 32.923 32.600 -0.059 0.000 1.609 400 M HN 0.567 nan 8.290 nan 0.000 0.467 401 I N 7.517 128.057 120.570 -0.050 0.000 2.493 401 I HA 0.355 4.637 4.170 0.187 0.000 0.279 401 I C -2.310 173.749 176.117 -0.096 0.000 1.045 401 I CA -1.907 59.390 61.300 -0.005 0.000 1.106 401 I CB 1.678 39.745 38.000 0.111 0.000 1.216 401 I HN 0.481 nan 8.210 nan 0.000 0.459 402 P HA 0.105 nan 4.420 nan 0.000 0.267 402 P C -0.933 176.333 177.300 -0.057 0.000 1.205 402 P CA -0.085 62.897 63.100 -0.197 0.000 0.765 402 P CB 0.456 32.058 31.700 -0.162 0.000 0.828 403 C N 2.868 122.169 119.300 0.002 0.000 2.498 403 C HA 0.408 4.980 4.460 0.187 0.000 0.316 403 C C -0.318 174.785 174.990 0.189 0.000 1.209 403 C CA -0.299 58.742 59.018 0.039 0.000 1.518 403 C CB 1.381 29.186 27.740 0.109 0.000 2.147 403 C HN 0.489 nan 8.230 nan 0.000 0.483 404 D N 1.752 122.237 120.400 0.142 0.000 2.392 404 D HA 0.485 5.237 4.640 0.187 0.000 0.228 404 D C -0.818 175.644 176.300 0.270 0.000 1.074 404 D CA -0.006 54.158 54.000 0.274 0.000 0.838 404 D CB 0.590 41.566 40.800 0.294 0.000 1.067 404 D HN 0.249 nan 8.370 nan 0.000 0.511 405 F N 2.420 122.462 119.950 0.153 0.000 2.410 405 F HA 0.427 5.065 4.527 0.185 0.000 0.349 405 F C -0.051 176.030 175.800 0.469 0.000 1.117 405 F CA -0.647 57.469 58.000 0.193 0.000 1.104 405 F CB 0.738 39.559 39.000 -0.298 0.000 1.122 405 F HN 0.069 nan 8.300 nan 0.000 0.483 406 L N 5.058 126.690 121.223 0.681 0.000 2.354 406 L HA 0.729 5.181 4.340 0.187 0.000 0.269 406 L C -0.776 176.312 176.870 0.363 0.000 1.005 406 L CA -0.580 54.599 54.840 0.564 0.000 0.819 406 L CB 2.292 44.633 42.059 0.469 0.000 1.311 406 L HN 0.570 nan 8.230 nan 0.000 0.423 407 I N 2.367 122.845 120.570 -0.153 0.000 2.771 407 I HA 0.433 4.715 4.170 0.187 0.000 0.291 407 I C -2.862 172.603 176.117 -1.086 0.000 1.527 407 I CA -1.345 59.653 61.300 -0.504 0.000 1.024 407 I CB 3.275 40.767 38.000 -0.848 0.000 1.388 407 I HN 0.406 nan 8.210 nan 0.000 0.447 408 P HA 0.205 nan 4.420 nan 0.000 0.292 408 P C 0.342 177.507 177.300 -0.223 0.000 1.283 408 P CA -0.280 62.421 63.100 -0.665 0.000 0.835 408 P CB 2.336 33.986 31.700 -0.083 0.000 1.017 409 V N 2.436 122.239 119.914 -0.185 0.000 2.358 409 V HA -0.167 4.065 4.120 0.187 0.000 0.246 409 V C 1.287 177.442 176.094 0.100 0.000 1.047 409 V CA 1.818 64.096 62.300 -0.038 0.000 1.035 409 V CB -0.820 30.971 31.823 -0.054 0.000 0.658 409 V HN 0.596 nan 8.190 nan 0.000 0.452 410 Q N -0.142 119.660 119.800 0.004 0.000 2.290 410 Q HA 0.379 4.831 4.340 0.187 0.000 0.259 410 Q C -0.102 175.760 176.000 -0.230 0.000 0.941 410 Q CA -0.110 55.643 55.803 -0.082 0.000 0.912 410 Q CB 1.867 30.586 28.738 -0.031 0.000 1.244 410 Q HN 0.343 nan 8.270 nan 0.000 0.441 411 T N 0.908 115.160 114.554 -0.502 0.000 2.899 411 T HA 0.065 4.527 4.350 0.187 0.000 0.284 411 T C 0.946 175.516 174.700 -0.216 0.000 1.004 411 T CA -0.371 61.446 62.100 -0.472 0.000 1.043 411 T CB 0.874 69.326 68.868 -0.692 0.000 1.013 411 T HN 0.510 nan 8.240 nan 0.000 0.518 412 Q N 1.250 120.964 119.800 -0.143 0.000 2.389 412 Q HA 0.030 4.482 4.340 0.187 0.000 0.204 412 Q C -0.063 175.600 176.000 -0.562 0.000 0.944 412 Q CA 0.973 56.602 55.803 -0.291 0.000 0.908 412 Q CB 0.155 28.760 28.738 -0.222 0.000 1.002 412 Q HN 0.637 nan 8.270 nan 0.000 0.493 413 H N 0.598 119.644 119.070 -0.039 0.000 2.448 413 H HA 0.197 4.866 4.556 0.188 0.000 0.237 413 H C -2.117 173.169 175.328 -0.071 0.000 1.391 413 H CA -1.663 54.354 56.048 -0.052 0.000 1.477 413 H CB 1.135 30.865 29.762 -0.053 0.000 1.520 413 H HN 0.020 nan 8.280 nan 0.000 0.502 414 P HA 0.063 nan 4.420 nan 0.000 0.225 414 P C 0.748 178.064 177.300 0.028 0.000 1.768 414 P CA -0.133 62.971 63.100 0.006 0.000 0.943 414 P CB -0.695 30.994 31.700 -0.019 0.000 1.936 415 I N -2.941 117.641 120.570 0.020 0.000 2.882 415 I HA 0.245 4.527 4.170 0.187 0.000 0.286 415 I C 0.711 176.864 176.117 0.059 0.000 1.139 415 I CA -0.638 60.663 61.300 0.002 0.000 1.379 415 I CB 0.155 38.098 38.000 -0.094 0.000 1.410 415 I HN -0.050 nan 8.210 nan 0.000 0.594 416 R N 2.391 122.926 120.500 0.060 0.000 3.416 416 R HA -0.201 4.251 4.340 0.187 0.000 0.263 416 R C 0.053 176.400 176.300 0.078 0.000 1.053 416 R CA 1.030 57.184 56.100 0.089 0.000 0.705 416 R CB -1.959 28.444 30.300 0.171 0.000 1.124 416 R HN 0.948 nan 8.270 nan 0.000 0.444 417 K N -1.586 118.846 120.400 0.054 0.000 3.069 417 K HA -0.283 4.149 4.320 0.187 0.000 0.267 417 K C 0.811 177.445 176.600 0.057 0.000 1.082 417 K CA 1.081 57.395 56.287 0.043 0.000 0.782 417 K CB -1.648 30.872 32.500 0.033 0.000 1.230 417 K HN 0.878 nan 8.250 nan 0.000 0.488 418 G N 0.006 108.854 108.800 0.080 0.000 2.159 418 G HA2 -0.353 3.719 3.960 0.187 0.000 0.256 418 G HA3 -0.353 3.719 3.960 0.187 0.000 0.256 418 G C 0.624 175.603 174.900 0.132 0.000 0.977 418 G CA 0.320 45.485 45.100 0.108 0.000 0.652 418 G HN 0.326 nan 8.290 nan 0.000 0.531 419 L N -0.584 120.715 121.223 0.127 0.000 2.012 419 L HA -0.134 4.318 4.340 0.187 0.000 0.210 419 L C 2.588 179.512 176.870 0.091 0.000 1.073 419 L CA 2.813 57.705 54.840 0.086 0.000 0.748 419 L CB -0.335 41.759 42.059 0.059 0.000 0.891 419 L HN 0.489 nan 8.230 nan 0.000 0.431 420 H N -2.084 117.021 119.070 0.059 0.000 2.321 420 H HA -0.223 4.444 4.556 0.186 0.000 0.300 420 H C 2.158 177.549 175.328 0.105 0.000 1.087 420 H CA 1.998 58.086 56.048 0.068 0.000 1.319 420 H CB -0.201 29.601 29.762 0.065 0.000 1.379 420 H HN 0.395 nan 8.280 nan 0.000 0.501 421 H N 0.446 119.608 119.070 0.152 0.000 2.457 421 H HA -0.023 4.645 4.556 0.185 0.000 0.294 421 H C 2.172 177.531 175.328 0.052 0.000 1.064 421 H CA 1.359 57.459 56.048 0.088 0.000 1.330 421 H CB 0.192 29.989 29.762 0.058 0.000 1.395 421 H HN 0.207 nan 8.280 nan 0.000 0.541 422 K N 0.040 120.471 120.400 0.052 0.000 2.057 422 K HA -0.079 4.353 4.320 0.187 0.000 0.206 422 K C 1.970 178.544 176.600 -0.042 0.000 1.050 422 K CA 1.542 57.817 56.287 -0.020 0.000 0.935 422 K CB -0.060 32.446 32.500 0.010 0.000 0.715 422 K HN 0.302 nan 8.250 nan 0.000 0.439 423 I N 0.952 121.512 120.570 -0.016 0.000 2.315 423 I HA -0.249 4.033 4.170 0.187 0.000 0.248 423 I C 2.258 178.382 176.117 0.013 0.000 1.117 423 I CA 0.453 61.745 61.300 -0.013 0.000 1.404 423 I CB -0.180 37.801 38.000 -0.032 0.000 1.071 423 I HN 0.205 nan 8.210 nan 0.000 0.419 424 L N 0.801 122.030 121.223 0.009 0.000 2.017 424 L HA -0.176 4.276 4.340 0.187 0.000 0.208 424 L C 2.316 179.201 176.870 0.026 0.000 1.073 424 L CA 1.833 56.713 54.840 0.066 0.000 0.745 424 L CB -0.434 41.652 42.059 0.046 0.000 0.894 424 L HN 0.113 nan 8.230 nan 0.000 0.432 425 L N -0.806 120.315 121.223 -0.170 0.000 2.046 425 L HA -0.195 4.257 4.340 0.187 0.000 0.208 425 L C 2.670 179.527 176.870 -0.022 0.000 1.077 425 L CA 1.221 55.958 54.840 -0.172 0.000 0.747 425 L CB -0.881 41.023 42.059 -0.259 0.000 0.896 425 L HN 0.377 nan 8.230 nan 0.000 0.432 426 A N 0.027 122.833 122.820 -0.023 0.000 1.908 426 A HA -0.235 4.197 4.320 0.187 0.000 0.218 426 A C 2.105 179.703 177.584 0.023 0.000 1.181 426 A CA 1.991 54.024 52.037 -0.007 0.000 0.627 426 A CB -0.634 18.356 19.000 -0.017 0.000 0.818 426 A HN 0.478 nan 8.150 nan 0.000 0.445 427 N N -1.283 117.462 118.700 0.075 0.000 2.142 427 N HA -0.138 4.714 4.740 0.187 0.000 0.186 427 N C 1.614 177.176 175.510 0.087 0.000 1.023 427 N CA 1.543 54.668 53.050 0.124 0.000 0.852 427 N CB -0.420 38.212 38.487 0.243 0.000 0.998 427 N HN 0.555 nan 8.380 nan 0.000 0.424 428 F N 2.253 122.089 119.950 -0.190 0.000 2.091 428 F HA -0.191 4.447 4.527 0.185 0.000 0.299 428 F C 2.154 177.758 175.800 -0.326 0.000 1.103 428 F CA 1.383 59.066 58.000 -0.528 0.000 1.228 428 F CB -0.344 38.347 39.000 -0.515 0.000 0.984 428 F HN -0.072 nan 8.300 nan 0.000 0.477 429 L N -0.141 121.080 121.223 -0.002 0.000 2.027 429 L HA -0.129 4.324 4.340 0.187 0.000 0.206 429 L C 2.836 179.582 176.870 -0.206 0.000 1.074 429 L CA 1.129 55.905 54.840 -0.106 0.000 0.745 429 L CB -1.237 40.821 42.059 -0.003 0.000 0.898 429 L HN 0.234 nan 8.230 nan 0.000 0.433 430 A N -0.860 121.881 122.820 -0.132 0.000 1.933 430 A HA -0.197 4.235 4.320 0.187 0.000 0.218 430 A C 2.286 179.789 177.584 -0.135 0.000 1.175 430 A CA 1.213 53.177 52.037 -0.122 0.000 0.628 430 A CB -0.341 18.615 19.000 -0.073 0.000 0.814 430 A HN 0.383 nan 8.150 nan 0.000 0.444 431 Q N -0.371 119.353 119.800 -0.126 0.000 2.084 431 Q HA -0.142 4.310 4.340 0.187 0.000 0.202 431 Q C 2.431 178.260 176.000 -0.284 0.000 0.978 431 Q CA 2.261 58.034 55.803 -0.050 0.000 0.844 431 Q CB -0.906 27.958 28.738 0.209 0.000 0.898 431 Q HN 0.875 nan 8.270 nan 0.000 0.426 432 T N -1.934 112.246 114.554 -0.623 0.000 2.904 432 T HA -0.099 4.363 4.350 0.187 0.000 0.267 432 T C 1.688 176.165 174.700 -0.373 0.000 1.059 432 T CA 1.240 62.938 62.100 -0.670 0.000 1.137 432 T CB -0.017 68.328 68.868 -0.872 0.000 0.879 432 T HN 0.352 nan 8.240 nan 0.000 0.467 433 E N 1.515 121.529 120.200 -0.310 0.000 2.077 433 E HA -0.066 4.396 4.350 0.187 0.000 0.193 433 E C 2.406 178.898 176.600 -0.179 0.000 0.989 433 E CA 1.026 57.278 56.400 -0.248 0.000 0.800 433 E CB -0.467 29.102 29.700 -0.217 0.000 0.746 433 E HN 0.640 nan 8.360 nan 0.000 0.452 434 A N 1.018 123.760 122.820 -0.130 0.000 1.898 434 A HA -0.092 4.340 4.320 0.187 0.000 0.216 434 A C 2.204 179.803 177.584 0.025 0.000 1.181 434 A CA 0.880 52.882 52.037 -0.059 0.000 0.620 434 A CB -0.598 18.378 19.000 -0.040 0.000 0.819 434 A HN 0.321 nan 8.150 nan 0.000 0.442 435 L N -1.011 120.212 121.223 -0.000 0.000 2.131 435 L HA -0.188 4.264 4.340 0.187 0.000 0.210 435 L C 2.833 179.681 176.870 -0.036 0.000 1.092 435 L CA 1.417 56.227 54.840 -0.050 0.000 0.759 435 L CB -0.328 41.611 42.059 -0.200 0.000 0.903 435 L HN 0.514 nan 8.230 nan 0.000 0.435 436 M N -0.209 119.345 119.600 -0.076 0.000 2.134 436 M HA -0.148 4.445 4.480 0.187 0.000 0.262 436 M C 2.169 178.457 176.300 -0.021 0.000 1.076 436 M CA 1.788 57.057 55.300 -0.053 0.000 1.143 436 M CB -0.149 32.377 32.600 -0.123 0.000 1.346 436 M HN 0.079 nan 8.290 nan 0.000 0.421 437 K N -0.023 120.345 120.400 -0.053 0.000 2.062 437 K HA 0.077 4.509 4.320 0.187 0.000 0.205 437 K C 1.154 177.767 176.600 0.022 0.000 1.051 437 K CA 0.699 56.969 56.287 -0.028 0.000 0.941 437 K CB -0.351 32.107 32.500 -0.070 0.000 0.719 437 K HN 0.618 nan 8.250 nan 0.000 0.440 438 G N 1.758 110.582 108.800 0.041 0.000 2.645 438 G HA2 -0.325 3.747 3.960 0.187 0.000 0.246 438 G HA3 -0.325 3.747 3.960 0.187 0.000 0.246 438 G C -0.640 174.306 174.900 0.077 0.000 1.322 438 G CA 0.042 45.214 45.100 0.120 0.000 0.898 438 G HN 0.267 nan 8.290 nan 0.000 0.573 439 K N -0.180 120.321 120.400 0.169 0.000 2.687 439 K HA 0.531 4.963 4.320 0.187 0.000 0.249 439 K C 0.582 177.266 176.600 0.140 0.000 0.994 439 K CA 0.135 56.497 56.287 0.126 0.000 0.913 439 K CB 0.885 33.464 32.500 0.132 0.000 1.202 439 K HN 1.284 nan 8.250 nan 0.000 0.460 440 S N 2.108 117.858 115.700 0.084 0.000 2.580 440 S HA 0.010 4.592 4.470 0.187 0.000 0.266 440 S C 1.131 175.766 174.600 0.058 0.000 1.354 440 S CA 0.135 58.374 58.200 0.065 0.000 1.008 440 S CB 0.983 64.210 63.200 0.045 0.000 0.898 440 S HN 0.590 nan 8.310 nan 0.000 0.555 441 T N 1.049 115.626 114.554 0.039 0.000 2.720 441 T HA -0.126 4.336 4.350 0.187 0.000 0.268 441 T C 1.667 176.384 174.700 0.028 0.000 1.037 441 T CA 1.944 64.060 62.100 0.028 0.000 1.144 441 T CB -0.573 68.302 68.868 0.012 0.000 0.864 441 T HN 0.757 nan 8.240 nan 0.000 0.444 442 E N 1.153 121.368 120.200 0.025 0.000 2.077 442 E HA -0.110 4.353 4.350 0.187 0.000 0.193 442 E C 2.233 178.847 176.600 0.023 0.000 0.989 442 E CA 1.280 57.693 56.400 0.021 0.000 0.800 442 E CB -0.144 29.567 29.700 0.018 0.000 0.746 442 E HN 0.603 nan 8.360 nan 0.000 0.452 443 E N -0.322 119.895 120.200 0.029 0.000 2.077 443 E HA -0.159 4.304 4.350 0.187 0.000 0.193 443 E C 2.029 178.648 176.600 0.033 0.000 0.989 443 E CA 0.995 57.411 56.400 0.026 0.000 0.800 443 E CB -0.201 29.515 29.700 0.027 0.000 0.746 443 E HN 0.303 nan 8.360 nan 0.000 0.452 444 A N 1.638 124.488 122.820 0.049 0.000 1.930 444 A HA -0.187 4.245 4.320 0.187 0.000 0.217 444 A C 2.118 179.726 177.584 0.041 0.000 1.175 444 A CA 1.506 53.578 52.037 0.058 0.000 0.627 444 A CB -0.435 18.614 19.000 0.082 0.000 0.815 444 A HN 0.106 nan 8.150 nan 0.000 0.443 445 R N 0.132 120.651 120.500 0.032 0.000 2.073 445 R HA -0.127 4.325 4.340 0.187 0.000 0.234 445 R C 1.990 178.302 176.300 0.020 0.000 1.134 445 R CA 1.890 58.005 56.100 0.024 0.000 0.952 445 R CB -0.280 30.031 30.300 0.019 0.000 0.850 445 R HN 0.473 nan 8.270 nan 0.000 0.433 446 K N 0.246 120.656 120.400 0.018 0.000 2.097 446 K HA -0.151 4.281 4.320 0.187 0.000 0.206 446 K C 2.060 178.667 176.600 0.012 0.000 1.049 446 K CA 1.837 58.132 56.287 0.013 0.000 0.933 446 K CB -0.047 32.459 32.500 0.010 0.000 0.717 446 K HN 0.396 nan 8.250 nan 0.000 0.442 447 E N 0.448 120.658 120.200 0.015 0.000 2.072 447 E HA -0.153 4.309 4.350 0.187 0.000 0.191 447 E C 1.833 178.442 176.600 0.015 0.000 0.985 447 E CA 0.742 57.150 56.400 0.013 0.000 0.801 447 E CB 0.070 29.780 29.700 0.016 0.000 0.750 447 E HN 0.067 nan 8.360 nan 0.000 0.452 448 L N 1.106 122.342 121.223 0.021 0.000 2.109 448 L HA -0.147 4.305 4.340 0.187 0.000 0.207 448 L C 2.403 179.282 176.870 0.015 0.000 1.086 448 L CA 1.544 56.396 54.840 0.021 0.000 0.760 448 L CB -0.945 41.131 42.059 0.027 0.000 0.910 448 L HN 0.151 nan 8.230 nan 0.000 0.437 449 Q N -0.526 119.282 119.800 0.014 0.000 2.050 449 Q HA -0.200 4.252 4.340 0.187 0.000 0.202 449 Q C 2.170 178.175 176.000 0.008 0.000 0.980 449 Q CA 1.918 57.728 55.803 0.010 0.000 0.840 449 Q CB 0.040 28.783 28.738 0.010 0.000 0.898 449 Q HN 0.460 nan 8.270 nan 0.000 0.424 450 A N 0.831 123.656 122.820 0.007 0.000 1.933 450 A HA -0.079 4.353 4.320 0.187 0.000 0.218 450 A C 2.252 179.838 177.584 0.004 0.000 1.175 450 A CA 1.549 53.588 52.037 0.005 0.000 0.628 450 A CB -0.889 18.113 19.000 0.003 0.000 0.814 450 A HN 0.550 nan 8.150 nan 0.000 0.444 451 A N -1.861 120.963 122.820 0.006 0.000 2.186 451 A HA 0.286 4.718 4.320 0.187 0.000 0.219 451 A C 2.024 179.612 177.584 0.006 0.000 1.159 451 A CA 1.665 53.706 52.037 0.006 0.000 0.680 451 A CB -0.983 18.023 19.000 0.009 0.000 0.787 451 A HN 1.963 nan 8.150 nan 0.000 0.467 452 G N -1.852 106.952 108.800 0.006 0.000 2.176 452 G HA2 -0.225 3.847 3.960 0.187 0.000 0.232 452 G HA3 -0.225 3.847 3.960 0.187 0.000 0.232 452 G C 0.251 175.155 174.900 0.006 0.000 0.986 452 G CA 0.364 45.467 45.100 0.005 0.000 0.643 452 G HN 0.527 nan 8.290 nan 0.000 0.522 453 K N 1.752 122.157 120.400 0.009 0.000 2.440 453 K HA 0.484 4.916 4.320 0.187 0.000 0.270 453 K C 1.170 177.776 176.600 0.009 0.000 0.980 453 K CA 0.748 57.041 56.287 0.010 0.000 0.953 453 K CB 0.645 33.153 32.500 0.014 0.000 0.925 453 K HN 0.593 nan 8.250 nan 0.000 0.497 454 S N 1.763 117.469 115.700 0.009 0.000 2.672 454 S HA 0.353 4.935 4.470 0.187 0.000 0.276 454 S C -1.837 172.769 174.600 0.010 0.000 1.207 454 S CA -1.292 56.913 58.200 0.008 0.000 1.002 454 S CB 1.363 64.567 63.200 0.007 0.000 0.998 454 S HN 0.335 nan 8.310 nan 0.000 0.542 455 P HA -0.135 nan 4.420 nan 0.000 0.216 455 P C 1.335 178.642 177.300 0.011 0.000 1.150 455 P CA 1.336 64.442 63.100 0.009 0.000 0.843 455 P CB 0.079 31.783 31.700 0.007 0.000 0.787 456 E N -0.296 119.911 120.200 0.011 0.000 2.007 456 E HA -0.187 4.275 4.350 0.187 0.000 0.194 456 E C 1.744 178.354 176.600 0.016 0.000 0.999 456 E CA 1.696 58.103 56.400 0.012 0.000 0.811 456 E CB -0.734 28.972 29.700 0.009 0.000 0.762 456 E HN 0.150 nan 8.360 nan 0.000 0.450 457 D N 0.185 120.594 120.400 0.015 0.000 2.117 457 D HA -0.146 4.606 4.640 0.187 0.000 0.198 457 D C 2.158 178.473 176.300 0.025 0.000 0.982 457 D CA 0.639 54.650 54.000 0.018 0.000 0.828 457 D CB -0.374 40.434 40.800 0.013 0.000 0.967 457 D HN 0.215 nan 8.370 nan 0.000 0.464 458 L N 0.274 121.510 121.223 0.022 0.000 2.012 458 L HA -0.228 4.224 4.340 0.187 0.000 0.210 458 L C 2.330 179.219 176.870 0.032 0.000 1.073 458 L CA 1.305 56.161 54.840 0.026 0.000 0.748 458 L CB -0.132 41.939 42.059 0.020 0.000 0.891 458 L HN -0.017 nan 8.230 nan 0.000 0.431 459 M N 0.049 119.664 119.600 0.026 0.000 2.117 459 M HA -0.238 4.355 4.480 0.187 0.000 0.262 459 M C 2.191 178.515 176.300 0.040 0.000 1.065 459 M CA 1.825 57.140 55.300 0.024 0.000 1.114 459 M CB -0.650 31.960 32.600 0.017 0.000 1.361 459 M HN 0.068 nan 8.290 nan 0.000 0.408 460 K N -0.335 120.095 120.400 0.050 0.000 2.097 460 K HA -0.151 4.282 4.320 0.187 0.000 0.206 460 K C 1.906 178.597 176.600 0.151 0.000 1.049 460 K CA 1.497 57.831 56.287 0.079 0.000 0.933 460 K CB -0.437 32.095 32.500 0.052 0.000 0.717 460 K HN 0.448 nan 8.250 nan 0.000 0.442 461 L N 0.989 122.283 121.223 0.118 0.000 2.253 461 L HA -0.015 4.437 4.340 0.187 0.000 0.205 461 L C 2.127 179.092 176.870 0.159 0.000 1.078 461 L CA 0.734 55.666 54.840 0.153 0.000 0.805 461 L CB -0.544 41.557 42.059 0.071 0.000 0.963 461 L HN 0.084 nan 8.230 nan 0.000 0.459 462 L N 1.464 122.736 121.223 0.083 0.000 1.987 462 L HA -0.216 4.236 4.340 0.187 0.000 0.230 462 L C -0.559 176.315 176.870 0.005 0.000 1.089 462 L CA 2.972 57.838 54.840 0.043 0.000 0.802 462 L CB -1.988 40.084 42.059 0.021 0.000 0.905 462 L HN 0.253 nan 8.230 nan 0.000 0.441 463 P HA -0.231 nan 4.420 nan 0.000 0.216 463 P C 1.288 178.467 177.300 -0.201 0.000 1.150 463 P CA 2.023 65.025 63.100 -0.162 0.000 0.843 463 P CB -0.595 30.956 31.700 -0.249 0.000 0.787 464 H N 0.116 119.151 119.070 -0.058 0.000 2.457 464 H HA 0.032 4.700 4.556 0.187 0.000 0.294 464 H C 1.514 176.768 175.328 -0.124 0.000 1.064 464 H CA 0.979 56.976 56.048 -0.085 0.000 1.330 464 H CB -0.009 29.725 29.762 -0.046 0.000 1.395 464 H HN 0.248 nan 8.280 nan 0.000 0.541 465 K N 1.018 121.445 120.400 0.046 0.000 2.387 465 K HA 0.171 4.604 4.320 0.187 0.000 0.198 465 K C 0.213 176.859 176.600 0.077 0.000 1.022 465 K CA -0.015 56.319 56.287 0.077 0.000 1.128 465 K CB 0.998 33.574 32.500 0.126 0.000 0.853 465 K HN -0.032 nan 8.250 nan 0.000 0.523 466 V N 1.952 121.819 119.914 -0.078 0.000 2.509 466 V HA 0.269 4.502 4.120 0.187 0.000 0.284 466 V C -0.449 175.517 176.094 -0.212 0.000 1.047 466 V CA -0.521 61.770 62.300 -0.015 0.000 0.952 466 V CB 0.633 32.441 31.823 -0.026 0.000 0.988 466 V HN -0.010 nan 8.190 nan 0.000 0.469 467 F N 2.758 122.723 119.950 0.025 0.000 2.403 467 F HA 0.428 5.067 4.527 0.187 0.000 0.355 467 F C 1.302 177.127 175.800 0.042 0.000 1.119 467 F CA -0.692 57.335 58.000 0.045 0.000 1.007 467 F CB 1.381 40.412 39.000 0.052 0.000 1.194 467 F HN 0.567 nan 8.300 nan 0.000 0.443 468 E N 2.242 122.520 120.200 0.131 0.000 2.204 468 E HA 0.043 4.505 4.350 0.187 0.000 0.195 468 E C 1.679 178.348 176.600 0.115 0.000 0.990 468 E CA 0.622 57.080 56.400 0.096 0.000 0.821 468 E CB -0.006 29.725 29.700 0.051 0.000 0.750 468 E HN 0.944 nan 8.360 nan 0.000 0.477 469 G N 1.869 110.763 108.800 0.157 0.000 2.564 469 G HA2 -0.444 3.628 3.960 0.187 0.000 0.273 469 G HA3 -0.444 3.628 3.960 0.187 0.000 0.273 469 G C 0.237 175.180 174.900 0.072 0.000 1.242 469 G CA 0.151 45.324 45.100 0.121 0.000 0.951 469 G HN 0.339 nan 8.290 nan 0.000 0.564 470 N N -1.708 117.027 118.700 0.058 0.000 2.747 470 N HA -0.177 4.675 4.740 0.187 0.000 0.249 470 N C 0.217 175.733 175.510 0.010 0.000 1.107 470 N CA 1.804 54.886 53.050 0.053 0.000 0.707 470 N CB -0.513 38.014 38.487 0.067 0.000 1.054 470 N HN 0.819 nan 8.380 nan 0.000 0.555 471 R N 0.914 121.406 120.500 -0.013 0.000 2.196 471 R HA 0.365 4.817 4.340 0.187 0.000 0.340 471 R C -2.078 174.177 176.300 -0.075 0.000 1.043 471 R CA -1.591 54.469 56.100 -0.066 0.000 0.883 471 R CB 0.845 31.094 30.300 -0.085 0.000 1.078 471 R HN 0.203 nan 8.270 nan 0.000 0.462 472 P HA 0.117 nan 4.420 nan 0.000 0.275 472 P C -0.858 176.415 177.300 -0.045 0.000 1.227 472 P CA -0.209 62.860 63.100 -0.051 0.000 0.781 472 P CB 1.511 33.154 31.700 -0.095 0.000 0.906 473 T N -0.725 113.850 114.554 0.036 0.000 2.821 473 T HA 0.457 4.919 4.350 0.187 0.000 0.306 473 T C -0.766 174.025 174.700 0.153 0.000 1.313 473 T CA -0.904 61.241 62.100 0.074 0.000 1.012 473 T CB 1.317 70.147 68.868 -0.065 0.000 1.298 473 T HN 0.254 nan 8.240 nan 0.000 0.502 474 N N 0.539 119.370 118.700 0.219 0.000 2.321 474 N HA 0.632 5.485 4.740 0.187 0.000 0.299 474 N C -1.280 174.386 175.510 0.259 0.000 1.048 474 N CA -0.596 52.615 53.050 0.268 0.000 0.836 474 N CB 2.249 40.922 38.487 0.309 0.000 1.269 474 N HN 0.647 nan 8.380 nan 0.000 0.486 475 S N 1.553 117.406 115.700 0.255 0.000 2.498 475 S HA 0.561 5.143 4.470 0.187 0.000 0.317 475 S C -0.039 174.798 174.600 0.395 0.000 1.090 475 S CA -0.557 57.831 58.200 0.313 0.000 1.089 475 S CB 0.614 63.939 63.200 0.208 0.000 0.997 475 S HN 0.338 nan 8.310 nan 0.000 0.470 476 I N 3.775 124.623 120.570 0.464 0.000 2.382 476 I HA 0.420 4.702 4.170 0.187 0.000 0.285 476 I C -0.852 175.471 176.117 0.343 0.000 1.007 476 I CA -0.691 60.848 61.300 0.398 0.000 1.142 476 I CB 1.423 39.666 38.000 0.404 0.000 1.289 476 I HN 0.240 nan 8.210 nan 0.000 0.453 477 V N 6.996 127.043 119.914 0.221 0.000 2.495 477 V HA 0.557 4.789 4.120 0.187 0.000 0.298 477 V C -0.486 175.644 176.094 0.060 0.000 1.031 477 V CA -0.699 61.561 62.300 -0.066 0.000 0.871 477 V CB 1.485 33.256 31.823 -0.087 0.000 0.988 477 V HN 0.531 nan 8.190 nan 0.000 0.432 478 F N 0.030 120.001 119.950 0.036 0.000 2.588 478 F HA 0.632 5.267 4.527 0.180 0.000 0.314 478 F C 1.227 177.054 175.800 0.046 0.000 1.069 478 F CA -0.845 57.187 58.000 0.053 0.000 0.931 478 F CB 1.035 40.066 39.000 0.052 0.000 1.260 478 F HN 0.322 nan 8.300 nan 0.000 0.465 479 T N -0.586 114.097 114.554 0.216 0.000 2.624 479 T HA -0.178 4.284 4.350 0.187 0.000 0.268 479 T C 0.304 175.078 174.700 0.124 0.000 1.041 479 T CA 1.927 64.103 62.100 0.126 0.000 1.159 479 T CB -0.219 68.734 68.868 0.142 0.000 0.863 479 T HN 0.644 nan 8.240 nan 0.000 0.434 480 K N -0.359 120.188 120.400 0.246 0.000 2.562 480 K HA 0.412 4.844 4.320 0.187 0.000 0.267 480 K C -2.125 174.692 176.600 0.361 0.000 0.938 480 K CA -0.806 55.619 56.287 0.231 0.000 0.840 480 K CB 1.428 34.011 32.500 0.139 0.000 1.390 480 K HN -0.054 nan 8.250 nan 0.000 0.428 481 L N 4.049 125.483 121.223 0.351 0.000 2.375 481 L HA 0.279 4.731 4.340 0.187 0.000 0.276 481 L C -0.450 176.523 176.870 0.171 0.000 1.162 481 L CA 0.500 55.511 54.840 0.285 0.000 0.991 481 L CB -0.144 42.113 42.059 0.330 0.000 1.315 481 L HN 0.701 nan 8.230 nan 0.000 0.431 482 T N 1.106 115.714 114.554 0.090 0.000 2.948 482 T HA 0.558 5.020 4.350 0.187 0.000 0.285 482 T C -1.905 172.692 174.700 -0.173 0.000 1.019 482 T CA -1.891 60.185 62.100 -0.041 0.000 1.013 482 T CB 1.393 70.268 68.868 0.012 0.000 1.117 482 T HN 0.167 nan 8.240 nan 0.000 0.533 483 P HA -0.051 nan 4.420 nan 0.000 0.215 483 P C 1.221 178.453 177.300 -0.114 0.000 1.157 483 P CA 0.869 63.806 63.100 -0.272 0.000 0.874 483 P CB -0.133 31.355 31.700 -0.354 0.000 0.790 484 F N -0.033 119.794 119.950 -0.206 0.000 2.102 484 F HA -0.197 4.431 4.527 0.169 0.000 0.298 484 F C 1.967 177.702 175.800 -0.109 0.000 1.105 484 F CA 1.478 59.385 58.000 -0.154 0.000 1.239 484 F CB -0.527 38.348 39.000 -0.208 0.000 0.991 484 F HN -0.241 nan 8.300 nan 0.000 0.474 485 I N 0.157 120.793 120.570 0.110 0.000 2.315 485 I HA -0.223 4.059 4.170 0.187 0.000 0.248 485 I C 2.407 178.414 176.117 -0.184 0.000 1.117 485 I CA 1.030 62.306 61.300 -0.040 0.000 1.404 485 I CB -1.450 36.541 38.000 -0.016 0.000 1.071 485 I HN 0.297 nan 8.210 nan 0.000 0.419 486 L N 1.598 122.733 121.223 -0.148 0.000 2.046 486 L HA -0.078 4.374 4.340 0.187 0.000 0.208 486 L C 2.398 179.270 176.870 0.003 0.000 1.077 486 L CA 2.247 57.023 54.840 -0.106 0.000 0.747 486 L CB -1.274 40.733 42.059 -0.086 0.000 0.896 486 L HN 0.197 nan 8.230 nan 0.000 0.432 487 G N -1.088 107.701 108.800 -0.017 0.000 2.418 487 G HA2 -0.257 3.815 3.960 0.187 0.000 0.217 487 G HA3 -0.257 3.815 3.960 0.187 0.000 0.217 487 G C 1.591 176.534 174.900 0.072 0.000 1.158 487 G CA 0.835 46.023 45.100 0.147 0.000 0.771 487 G HN 0.653 nan 8.290 nan 0.000 0.545 488 A N 0.428 123.167 122.820 -0.135 0.000 1.930 488 A HA 0.149 4.581 4.320 0.187 0.000 0.217 488 A C 2.435 180.043 177.584 0.040 0.000 1.175 488 A CA 1.164 53.156 52.037 -0.074 0.000 0.627 488 A CB -0.338 18.560 19.000 -0.171 0.000 0.815 488 A HN 0.356 nan 8.150 nan 0.000 0.443 489 L N -0.628 120.612 121.223 0.028 0.000 2.056 489 L HA -0.154 4.299 4.340 0.187 0.000 0.207 489 L C 2.451 179.533 176.870 0.354 0.000 1.078 489 L CA 1.197 56.102 54.840 0.108 0.000 0.749 489 L CB -0.517 41.557 42.059 0.024 0.000 0.901 489 L HN 0.362 nan 8.230 nan 0.000 0.433 490 I N -0.052 120.806 120.570 0.480 0.000 2.226 490 I HA -0.264 4.018 4.170 0.187 0.000 0.245 490 I C 2.795 179.271 176.117 0.599 0.000 1.100 490 I CA 1.167 62.907 61.300 0.734 0.000 1.374 490 I CB -0.475 37.884 38.000 0.599 0.000 1.057 490 I HN 0.187 nan 8.210 nan 0.000 0.413 491 A N 0.460 123.488 122.820 0.347 0.000 1.933 491 A HA -0.242 4.190 4.320 0.187 0.000 0.218 491 A C 2.410 180.001 177.584 0.012 0.000 1.175 491 A CA 1.619 53.704 52.037 0.079 0.000 0.628 491 A CB -0.620 18.350 19.000 -0.050 0.000 0.814 491 A HN 0.451 nan 8.150 nan 0.000 0.444 492 M N -1.738 117.910 119.600 0.079 0.000 2.080 492 M HA -0.200 4.392 4.480 0.187 0.000 0.260 492 M C 1.977 178.225 176.300 -0.086 0.000 1.068 492 M CA 1.924 57.217 55.300 -0.012 0.000 1.109 492 M CB -0.266 32.264 32.600 -0.117 0.000 1.342 492 M HN 0.542 nan 8.290 nan 0.000 0.405 493 Y N 0.484 120.785 120.300 0.001 0.000 2.314 493 Y HA -0.164 4.503 4.550 0.196 0.000 0.293 493 Y C 2.264 178.201 175.900 0.063 0.000 1.129 493 Y CA 1.341 59.358 58.100 -0.140 0.000 1.201 493 Y CB -0.117 37.851 38.460 -0.820 0.000 0.999 493 Y HN 0.361 nan 8.280 nan 0.000 0.541 494 E N -0.629 119.774 120.200 0.338 0.000 2.077 494 E HA -0.229 4.233 4.350 0.187 0.000 0.193 494 E C 1.717 178.452 176.600 0.224 0.000 0.989 494 E CA 1.333 57.949 56.400 0.360 0.000 0.800 494 E CB -0.217 29.657 29.700 0.289 0.000 0.746 494 E HN 0.593 nan 8.360 nan 0.000 0.452 495 H N 0.576 119.713 119.070 0.111 0.000 2.462 495 H HA -0.012 4.655 4.556 0.185 0.000 0.292 495 H C 2.001 177.278 175.328 -0.086 0.000 1.049 495 H CA 0.944 56.896 56.048 -0.160 0.000 1.334 495 H CB -0.034 29.242 29.762 -0.809 0.000 1.404 495 H HN 0.124 nan 8.280 nan 0.000 0.544 496 K N 1.202 121.654 120.400 0.086 0.000 2.057 496 K HA -0.093 4.339 4.320 0.187 0.000 0.207 496 K C 2.062 178.731 176.600 0.115 0.000 1.049 496 K CA 1.086 57.418 56.287 0.074 0.000 0.931 496 K CB -0.104 32.458 32.500 0.102 0.000 0.714 496 K HN 0.149 nan 8.250 nan 0.000 0.440 497 I N 0.703 121.391 120.570 0.196 0.000 2.226 497 I HA -0.246 4.036 4.170 0.187 0.000 0.245 497 I C 2.312 178.544 176.117 0.192 0.000 1.100 497 I CA 0.977 62.398 61.300 0.202 0.000 1.374 497 I CB -0.321 37.843 38.000 0.274 0.000 1.057 497 I HN 0.172 nan 8.210 nan 0.000 0.413 498 F N 1.486 121.531 119.950 0.157 0.000 2.102 498 F HA -0.210 4.428 4.527 0.185 0.000 0.298 498 F C 2.348 178.229 175.800 0.135 0.000 1.105 498 F CA 1.672 59.799 58.000 0.211 0.000 1.239 498 F CB -0.558 38.666 39.000 0.373 0.000 0.991 498 F HN -0.229 nan 8.300 nan 0.000 0.474 499 V N 0.818 120.729 119.914 -0.004 0.000 2.287 499 V HA -0.350 3.882 4.120 0.187 0.000 0.248 499 V C 2.392 178.310 176.094 -0.293 0.000 1.053 499 V CA 2.374 64.590 62.300 -0.141 0.000 1.027 499 V CB -0.967 30.864 31.823 0.014 0.000 0.646 499 V HN 0.427 nan 8.190 nan 0.000 0.447 500 Q N 0.046 119.658 119.800 -0.313 0.000 2.096 500 Q HA -0.166 4.286 4.340 0.187 0.000 0.204 500 Q C 2.420 178.027 176.000 -0.654 0.000 0.982 500 Q CA 1.743 57.135 55.803 -0.684 0.000 0.850 500 Q CB -0.631 27.674 28.738 -0.722 0.000 0.901 500 Q HN 0.728 nan 8.270 nan 0.000 0.422 501 G N 0.564 109.220 108.800 -0.240 0.000 2.446 501 G HA2 -0.247 3.825 3.960 0.187 0.000 0.217 501 G HA3 -0.247 3.825 3.960 0.187 0.000 0.217 501 G C 1.543 176.391 174.900 -0.086 0.000 1.168 501 G CA 1.055 46.147 45.100 -0.014 0.000 0.771 501 G HN 0.219 nan 8.290 nan 0.000 0.551 502 V N 0.571 120.324 119.914 -0.269 0.000 2.287 502 V HA -0.196 4.036 4.120 0.187 0.000 0.248 502 V C 3.060 179.056 176.094 -0.162 0.000 1.053 502 V CA 1.623 63.787 62.300 -0.227 0.000 1.027 502 V CB -0.602 31.015 31.823 -0.344 0.000 0.646 502 V HN 0.253 nan 8.190 nan 0.000 0.447 503 V N -1.364 118.391 119.914 -0.266 0.000 2.332 503 V HA -0.264 3.968 4.120 0.187 0.000 0.248 503 V C 2.131 178.122 176.094 -0.172 0.000 1.055 503 V CA 1.903 64.039 62.300 -0.274 0.000 1.038 503 V CB -0.671 30.887 31.823 -0.440 0.000 0.651 503 V HN 0.663 nan 8.190 nan 0.000 0.450 504 W N -0.709 120.550 121.300 -0.068 0.000 3.047 504 W HA 0.195 4.969 4.660 0.191 0.000 0.250 504 W C 1.286 177.828 176.519 0.039 0.000 1.314 504 W CA 0.478 57.820 57.345 -0.005 0.000 1.540 504 W CB -0.922 28.600 29.460 0.104 0.000 1.127 504 W HN 0.495 nan 8.180 nan 0.000 0.679 505 D N 0.374 120.874 120.400 0.168 0.000 2.800 505 D HA -0.204 4.548 4.640 0.187 0.000 0.232 505 D C -0.009 176.368 176.300 0.128 0.000 1.137 505 D CA 0.862 54.927 54.000 0.109 0.000 0.718 505 D CB -1.269 39.584 40.800 0.088 0.000 1.084 505 D HN 0.260 nan 8.370 nan 0.000 0.432 506 I N -4.185 116.481 120.570 0.160 0.000 3.100 506 I HA 0.571 4.853 4.170 0.187 0.000 0.312 506 I C 0.337 176.523 176.117 0.116 0.000 1.063 506 I CA -1.156 60.224 61.300 0.133 0.000 1.031 506 I CB 1.403 39.497 38.000 0.157 0.000 1.243 506 I HN -0.131 nan 8.210 nan 0.000 0.483 507 N N 1.428 120.197 118.700 0.116 0.000 2.527 507 N HA 0.261 5.113 4.740 0.187 0.000 0.236 507 N C -0.223 175.314 175.510 0.045 0.000 0.999 507 N CA -0.273 52.861 53.050 0.141 0.000 0.935 507 N CB 0.880 39.486 38.487 0.198 0.000 1.132 507 N HN 0.614 nan 8.380 nan 0.000 0.511 508 S N 2.535 118.140 115.700 -0.157 0.000 2.701 508 S HA 0.140 4.722 4.470 0.187 0.000 0.220 508 S C 0.304 174.519 174.600 -0.642 0.000 0.954 508 S CA 0.084 58.030 58.200 -0.422 0.000 0.936 508 S CB -0.348 62.466 63.200 -0.644 0.000 0.777 508 S HN 0.599 nan 8.310 nan 0.000 0.518 509 F N 1.067 121.144 119.950 0.212 0.000 2.729 509 F HA 0.262 4.900 4.527 0.185 0.000 0.315 509 F C 0.421 176.289 175.800 0.113 0.000 1.102 509 F CA -0.921 57.202 58.000 0.205 0.000 1.204 509 F CB 0.480 39.598 39.000 0.197 0.000 1.052 509 F HN 0.100 nan 8.300 nan 0.000 0.551 510 D N -0.290 120.201 120.400 0.151 0.000 2.449 510 D HA 0.362 5.115 4.640 0.187 0.000 0.250 510 D C -0.285 175.916 176.300 -0.165 0.000 1.050 510 D CA -0.656 53.300 54.000 -0.074 0.000 1.024 510 D CB 0.846 41.611 40.800 -0.058 0.000 1.218 510 D HN 0.014 nan 8.370 nan 0.000 0.566 511 Q N -0.195 119.353 119.800 -0.421 0.000 3.576 511 Q HA 0.130 4.583 4.340 0.187 0.000 0.249 511 Q C -0.854 174.987 176.000 -0.266 0.000 0.771 511 Q CA -0.559 55.100 55.803 -0.240 0.000 0.897 511 Q CB -1.229 27.422 28.738 -0.145 0.000 1.551 511 Q HN 0.770 nan 8.270 nan 0.000 0.388 512 W N 0.853 122.194 121.300 0.068 0.000 2.595 512 W HA 0.135 4.907 4.660 0.187 0.000 0.257 512 W C 1.936 178.489 176.519 0.057 0.000 1.267 512 W CA 0.802 58.184 57.345 0.061 0.000 1.300 512 W CB 0.238 29.735 29.460 0.061 0.000 1.120 512 W HN 0.616 nan 8.180 nan 0.000 0.618 513 G N 0.376 109.305 108.800 0.216 0.000 2.625 513 G HA2 -0.158 3.914 3.960 0.187 0.000 0.214 513 G HA3 -0.158 3.914 3.960 0.187 0.000 0.214 513 G C 1.286 176.243 174.900 0.095 0.000 1.132 513 G CA 1.162 46.352 45.100 0.150 0.000 0.782 513 G HN 0.322 nan 8.290 nan 0.000 0.538 514 V N -2.009 117.953 119.914 0.081 0.000 3.621 514 V HA 0.343 4.575 4.120 0.187 0.000 0.285 514 V C 1.698 177.833 176.094 0.069 0.000 1.346 514 V CA 1.132 63.461 62.300 0.049 0.000 1.104 514 V CB 0.477 32.307 31.823 0.011 0.000 0.913 514 V HN 0.356 nan 8.190 nan 0.000 0.432 515 E N 0.096 120.368 120.200 0.120 0.000 2.107 515 E HA -0.101 4.361 4.350 0.187 0.000 0.191 515 E C 2.052 178.710 176.600 0.096 0.000 0.982 515 E CA 1.320 57.800 56.400 0.133 0.000 0.809 515 E CB -0.016 29.818 29.700 0.222 0.000 0.756 515 E HN 0.704 nan 8.360 nan 0.000 0.459 516 L N 0.229 121.506 121.223 0.089 0.000 1.956 516 L HA -0.190 4.263 4.340 0.187 0.000 0.216 516 L C 2.447 179.346 176.870 0.048 0.000 1.073 516 L CA 1.925 56.803 54.840 0.064 0.000 0.762 516 L CB -0.883 41.209 42.059 0.055 0.000 0.889 516 L HN 0.321 nan 8.230 nan 0.000 0.433 517 G N -0.630 108.194 108.800 0.039 0.000 2.469 517 G HA2 -0.317 3.755 3.960 0.187 0.000 0.219 517 G HA3 -0.317 3.755 3.960 0.187 0.000 0.219 517 G C 1.640 176.557 174.900 0.027 0.000 1.150 517 G CA 0.992 46.107 45.100 0.025 0.000 0.763 517 G HN 0.346 nan 8.290 nan 0.000 0.561 518 K N -0.004 120.416 120.400 0.034 0.000 2.009 518 K HA -0.159 4.274 4.320 0.187 0.000 0.210 518 K C 2.834 179.456 176.600 0.037 0.000 1.049 518 K CA 1.724 58.031 56.287 0.033 0.000 0.929 518 K CB -0.261 32.263 32.500 0.041 0.000 0.714 518 K HN 0.433 nan 8.250 nan 0.000 0.440 519 Q N 0.509 120.336 119.800 0.046 0.000 2.045 519 Q HA -0.164 4.288 4.340 0.187 0.000 0.206 519 Q C 2.241 178.269 176.000 0.046 0.000 0.991 519 Q CA 1.366 57.197 55.803 0.047 0.000 0.851 519 Q CB -0.191 28.578 28.738 0.051 0.000 0.911 519 Q HN 0.327 nan 8.270 nan 0.000 0.418 520 L N 0.032 121.282 121.223 0.046 0.000 2.201 520 L HA -0.146 4.306 4.340 0.187 0.000 0.212 520 L C 2.425 179.319 176.870 0.041 0.000 1.105 520 L CA 0.746 55.617 54.840 0.051 0.000 0.775 520 L CB -0.621 41.462 42.059 0.041 0.000 0.913 520 L HN 0.250 nan 8.230 nan 0.000 0.440 521 A N -0.142 122.694 122.820 0.028 0.000 1.855 521 A HA -0.168 4.264 4.320 0.187 0.000 0.215 521 A C 2.262 179.861 177.584 0.025 0.000 1.191 521 A CA 1.179 53.227 52.037 0.018 0.000 0.613 521 A CB -0.303 18.705 19.000 0.014 0.000 0.829 521 A HN 0.126 nan 8.150 nan 0.000 0.442 522 K N 0.583 121.001 120.400 0.029 0.000 2.160 522 K HA -0.198 4.234 4.320 0.187 0.000 0.206 522 K C 1.914 178.538 176.600 0.041 0.000 1.047 522 K CA 1.937 58.243 56.287 0.031 0.000 0.930 522 K CB -0.360 32.158 32.500 0.030 0.000 0.720 522 K HN 0.848 nan 8.250 nan 0.000 0.450 523 K N -0.221 120.212 120.400 0.056 0.000 2.228 523 K HA 0.035 4.467 4.320 0.187 0.000 0.202 523 K C 2.099 178.760 176.600 0.102 0.000 1.051 523 K CA 0.916 57.249 56.287 0.077 0.000 0.960 523 K CB -0.098 32.459 32.500 0.096 0.000 0.743 523 K HN 0.023 nan 8.250 nan 0.000 0.458 524 I N 1.561 122.181 120.570 0.084 0.000 2.584 524 I HA -0.103 4.179 4.170 0.187 0.000 0.255 524 I C 2.587 178.726 176.117 0.037 0.000 1.145 524 I CA 0.609 61.944 61.300 0.059 0.000 1.462 524 I CB -0.112 37.872 38.000 -0.027 0.000 1.102 524 I HN 0.324 nan 8.210 nan 0.000 0.433 525 E N 1.949 122.166 120.200 0.028 0.000 2.048 525 E HA -0.246 4.216 4.350 0.187 0.000 0.202 525 E C -0.575 176.039 176.600 0.024 0.000 1.021 525 E CA 2.052 58.465 56.400 0.020 0.000 0.825 525 E CB -0.764 28.946 29.700 0.018 0.000 0.756 525 E HN 0.307 nan 8.360 nan 0.000 0.454 526 P HA -0.155 nan 4.420 nan 0.000 0.218 526 P C 0.551 177.870 177.300 0.032 0.000 1.149 526 P CA 1.421 64.537 63.100 0.028 0.000 0.817 526 P CB -0.115 31.602 31.700 0.028 0.000 0.785 527 E N -0.127 120.101 120.200 0.047 0.000 2.338 527 E HA -0.054 4.408 4.350 0.187 0.000 0.197 527 E C 2.078 178.702 176.600 0.040 0.000 1.007 527 E CA 0.463 56.897 56.400 0.057 0.000 0.849 527 E CB -0.469 29.294 29.700 0.106 0.000 0.774 527 E HN 0.324 nan 8.360 nan 0.000 0.506 528 L N 1.029 122.268 121.223 0.027 0.000 2.313 528 L HA -0.031 4.421 4.340 0.187 0.000 0.214 528 L C 0.442 177.318 176.870 0.011 0.000 1.119 528 L CA 0.204 55.053 54.840 0.016 0.000 0.809 528 L CB -0.134 41.931 42.059 0.009 0.000 0.933 528 L HN 0.001 nan 8.230 nan 0.000 0.449 529 D N 0.805 121.212 120.400 0.013 0.000 2.389 529 D HA 0.406 5.158 4.640 0.187 0.000 0.247 529 D C 0.700 177.005 176.300 0.008 0.000 1.128 529 D CA 1.188 55.193 54.000 0.009 0.000 0.884 529 D CB 1.105 41.911 40.800 0.010 0.000 1.194 529 D HN 0.257 nan 8.370 nan 0.000 0.441 530 G N 1.185 109.987 108.800 0.003 0.000 2.685 530 G HA2 -0.121 3.951 3.960 0.187 0.000 0.387 530 G HA3 -0.121 3.951 3.960 0.187 0.000 0.387 530 G C 0.377 175.277 174.900 -0.000 0.000 1.324 530 G CA 0.065 45.167 45.100 0.002 0.000 0.878 530 G HN 0.628 nan 8.290 nan 0.000 0.527 531 S N -1.611 114.089 115.700 -0.001 0.000 2.603 531 S HA 0.518 5.100 4.470 0.187 0.000 0.232 531 S C 0.992 175.593 174.600 0.002 0.000 1.016 531 S CA 1.011 59.209 58.200 -0.004 0.000 0.976 531 S CB 0.184 63.380 63.200 -0.008 0.000 0.921 531 S HN 2.181 nan 8.310 nan 0.000 0.516 532 S N 2.349 118.053 115.700 0.007 0.000 2.565 532 S HA 0.545 5.127 4.470 0.187 0.000 0.276 532 S C -2.857 171.754 174.600 0.019 0.000 1.326 532 S CA -1.096 57.111 58.200 0.012 0.000 1.045 532 S CB 0.079 63.286 63.200 0.012 0.000 0.918 532 S HN 0.075 nan 8.310 nan 0.000 0.505 533 P HA 0.270 nan 4.420 nan 0.000 0.269 533 P C -0.970 176.354 177.300 0.040 0.000 1.209 533 P CA -0.471 62.647 63.100 0.031 0.000 0.776 533 P CB 0.506 32.223 31.700 0.029 0.000 0.876 534 V N 2.163 122.111 119.914 0.057 0.000 2.547 534 V HA 0.396 4.628 4.120 0.187 0.000 0.299 534 V C 1.004 177.147 176.094 0.082 0.000 1.040 534 V CA 0.070 62.419 62.300 0.080 0.000 0.913 534 V CB 1.444 33.346 31.823 0.131 0.000 0.992 534 V HN 0.790 nan 8.190 nan 0.000 0.449 535 T N -2.356 112.235 114.554 0.061 0.000 3.192 535 T HA 0.013 4.475 4.350 0.187 0.000 0.295 535 T C 1.291 175.998 174.700 0.011 0.000 0.947 535 T CA 0.442 62.568 62.100 0.043 0.000 0.916 535 T CB 0.134 69.015 68.868 0.022 0.000 1.169 535 T HN 0.630 nan 8.240 nan 0.000 0.540 536 S N 0.655 116.336 115.700 -0.032 0.000 2.489 536 S HA 0.083 4.665 4.470 0.187 0.000 0.228 536 S C 0.804 175.223 174.600 -0.301 0.000 0.995 536 S CA -0.111 57.976 58.200 -0.188 0.000 0.934 536 S CB -0.569 62.457 63.200 -0.290 0.000 0.771 536 S HN 0.714 nan 8.310 nan 0.000 0.522 537 H N 1.750 120.824 119.070 0.007 0.000 2.994 537 H HA 0.391 5.059 4.556 0.187 0.000 0.276 537 H C -0.506 174.825 175.328 0.005 0.000 1.575 537 H CA -0.507 55.545 56.048 0.006 0.000 1.583 537 H CB 0.018 29.785 29.762 0.008 0.000 1.735 537 H HN 0.381 nan 8.280 nan 0.000 0.901 538 D N -0.790 119.704 120.400 0.156 0.000 2.361 538 D HA -0.043 4.710 4.640 0.187 0.000 0.239 538 D C 1.218 177.560 176.300 0.069 0.000 1.200 538 D CA 0.104 54.149 54.000 0.077 0.000 0.915 538 D CB 0.698 41.530 40.800 0.053 0.000 1.170 538 D HN 0.456 nan 8.370 nan 0.000 0.444 539 S N 0.340 116.064 115.700 0.040 0.000 2.419 539 S HA -0.287 4.295 4.470 0.187 0.000 0.235 539 S C 1.915 176.528 174.600 0.022 0.000 1.019 539 S CA 1.087 59.306 58.200 0.031 0.000 0.982 539 S CB -0.689 62.521 63.200 0.018 0.000 0.789 539 S HN 0.527 nan 8.310 nan 0.000 0.490 540 S N 1.441 117.148 115.700 0.013 0.000 2.345 540 S HA -0.098 4.484 4.470 0.187 0.000 0.219 540 S C 1.994 176.589 174.600 -0.008 0.000 1.031 540 S CA 1.741 59.939 58.200 -0.005 0.000 0.984 540 S CB -1.256 61.936 63.200 -0.013 0.000 0.874 540 S HN 0.674 nan 8.310 nan 0.000 0.451 541 T N 2.457 117.006 114.554 -0.009 0.000 2.720 541 T HA -0.080 4.382 4.350 0.187 0.000 0.268 541 T C 1.631 176.309 174.700 -0.038 0.000 1.037 541 T CA 1.749 63.815 62.100 -0.057 0.000 1.144 541 T CB -0.729 68.068 68.868 -0.117 0.000 0.864 541 T HN 0.574 nan 8.240 nan 0.000 0.444 542 N N 0.527 119.248 118.700 0.036 0.000 2.084 542 N HA -0.079 4.773 4.740 0.187 0.000 0.190 542 N C 2.286 177.825 175.510 0.048 0.000 1.030 542 N CA 0.908 53.999 53.050 0.068 0.000 0.849 542 N CB -0.316 38.222 38.487 0.085 0.000 1.012 542 N HN 0.412 nan 8.380 nan 0.000 0.423 543 G N 1.391 110.212 108.800 0.036 0.000 2.440 543 G HA2 -0.200 3.872 3.960 0.187 0.000 0.218 543 G HA3 -0.200 3.872 3.960 0.187 0.000 0.218 543 G C 1.513 176.450 174.900 0.062 0.000 1.154 543 G CA 0.514 45.637 45.100 0.040 0.000 0.767 543 G HN 0.129 nan 8.290 nan 0.000 0.552 544 L N -0.051 121.193 121.223 0.035 0.000 2.056 544 L HA 0.025 4.477 4.340 0.187 0.000 0.207 544 L C 2.851 179.784 176.870 0.105 0.000 1.078 544 L CA 0.628 55.506 54.840 0.063 0.000 0.749 544 L CB -0.324 41.742 42.059 0.011 0.000 0.901 544 L HN 0.180 nan 8.230 nan 0.000 0.433 545 I N 0.094 120.692 120.570 0.047 0.000 2.163 545 I HA -0.306 3.976 4.170 0.187 0.000 0.243 545 I C 2.144 178.298 176.117 0.063 0.000 1.085 545 I CA 1.182 62.505 61.300 0.037 0.000 1.347 545 I CB -0.385 37.619 38.000 0.007 0.000 1.044 545 I HN 0.368 nan 8.210 nan 0.000 0.408 546 N N 0.532 119.280 118.700 0.079 0.000 2.244 546 N HA -0.198 4.654 4.740 0.187 0.000 0.183 546 N C 1.734 177.305 175.510 0.102 0.000 1.016 546 N CA 1.207 54.303 53.050 0.076 0.000 0.866 546 N CB -0.467 38.065 38.487 0.074 0.000 0.980 546 N HN 0.312 nan 8.380 nan 0.000 0.430 547 F N 1.708 121.655 119.950 -0.004 0.000 2.186 547 F HA 0.068 4.707 4.527 0.187 0.000 0.299 547 F C 2.016 177.813 175.800 -0.005 0.000 1.090 547 F CA 0.749 58.746 58.000 -0.005 0.000 1.307 547 F CB -0.164 38.832 39.000 -0.007 0.000 1.019 547 F HN -0.111 nan 8.300 nan 0.000 0.489 548 I N 0.334 120.909 120.570 0.009 0.000 2.252 548 I HA -0.293 3.989 4.170 0.187 0.000 0.245 548 I C 2.311 178.352 176.117 -0.127 0.000 1.102 548 I CA 1.355 62.602 61.300 -0.089 0.000 1.385 548 I CB -0.531 37.479 38.000 0.016 0.000 1.064 548 I HN 0.072 nan 8.210 nan 0.000 0.414 549 K N 0.413 120.772 120.400 -0.068 0.000 2.057 549 K HA -0.259 4.173 4.320 0.187 0.000 0.207 549 K C 2.149 178.693 176.600 -0.094 0.000 1.049 549 K CA 1.450 57.701 56.287 -0.060 0.000 0.931 549 K CB -0.252 32.234 32.500 -0.022 0.000 0.714 549 K HN 0.402 nan 8.250 nan 0.000 0.440 550 Q N 0.578 120.302 119.800 -0.127 0.000 2.119 550 Q HA -0.172 4.280 4.340 0.187 0.000 0.201 550 Q C 1.791 177.666 176.000 -0.209 0.000 0.972 550 Q CA 1.228 56.945 55.803 -0.143 0.000 0.847 550 Q CB 0.292 28.953 28.738 -0.128 0.000 0.903 550 Q HN 0.233 nan 8.270 nan 0.000 0.433 551 Q N 0.058 119.651 119.800 -0.344 0.000 2.376 551 Q HA -0.011 4.441 4.340 0.187 0.000 0.206 551 Q C 1.945 177.824 176.000 -0.203 0.000 0.921 551 Q CA 0.614 56.208 55.803 -0.348 0.000 0.911 551 Q CB 0.125 28.485 28.738 -0.630 0.000 1.032 551 Q HN 0.523 nan 8.270 nan 0.000 0.510 552 R N 0.470 120.872 120.500 -0.163 0.000 2.154 552 R HA -0.137 4.315 4.340 0.187 0.000 0.248 552 R C 0.687 176.944 176.300 -0.070 0.000 1.155 552 R CA 1.180 57.222 56.100 -0.096 0.000 0.979 552 R CB -0.081 30.177 30.300 -0.070 0.000 0.869 552 R HN -0.051 nan 8.270 nan 0.000 0.452 553 E N 0.232 120.390 120.200 -0.071 0.000 2.624 553 E HA 0.321 4.783 4.350 0.187 0.000 0.210 553 E C -0.868 175.702 176.600 -0.050 0.000 0.997 553 E CA -0.261 56.110 56.400 -0.049 0.000 0.999 553 E CB 1.201 30.878 29.700 -0.039 0.000 1.040 553 E HN 0.391 nan 8.360 nan 0.000 0.469 554 A N 0.955 123.735 122.820 -0.066 0.000 2.396 554 A HA 0.503 4.935 4.320 0.187 0.000 0.279 554 A C 0.535 178.095 177.584 -0.039 0.000 1.165 554 A CA -0.104 51.899 52.037 -0.058 0.000 0.824 554 A CB -0.264 18.688 19.000 -0.080 0.000 1.100 554 A HN 0.129 nan 8.150 nan 0.000 0.516 555 K N 1.729 122.112 120.400 -0.027 0.000 2.338 555 K HA 0.575 5.007 4.320 0.187 0.000 0.290 555 K C 0.010 176.602 176.600 -0.013 0.000 1.069 555 K CA 0.467 56.744 56.287 -0.018 0.000 0.941 555 K CB -0.517 31.975 32.500 -0.013 0.000 1.023 555 K HN 1.821 nan 8.250 nan 0.000 0.477 556 I N 0.000 120.564 120.570 -0.010 0.000 2.984 556 I HA 0.000 4.282 4.170 0.187 0.000 0.288 556 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 556 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494