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 3kwv_1_A DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NEXXXXXXXX XXTRTISKNT STSRTHTSEP GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSNSNSSTVA IDHSLSXXXX XTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QDDFSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKK DATA SEQUENCE ILIFSKKGYE IG 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 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.695 174.700 -0.008 0.000 1.109 174 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 174 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 175 V N 4.183 124.089 119.914 -0.012 0.000 2.394 175 V HA 0.612 4.732 4.120 0.000 0.000 0.282 175 V C -2.424 173.657 176.094 -0.021 0.000 1.031 175 V CA -1.501 60.791 62.300 -0.014 0.000 0.881 175 V CB 0.817 32.632 31.823 -0.014 0.000 0.982 175 V HN 0.623 nan 8.190 nan 0.000 0.451 176 P HA 0.239 nan 4.420 nan 0.000 0.267 176 P C -0.822 176.461 177.300 -0.028 0.000 1.209 176 P CA 0.052 63.141 63.100 -0.019 0.000 0.763 176 P CB 0.329 32.023 31.700 -0.011 0.000 0.816 177 D N 2.174 122.555 120.400 -0.031 0.000 2.443 177 D HA 0.136 4.776 4.640 0.000 0.000 0.281 177 D C 1.008 177.297 176.300 -0.018 0.000 1.210 177 D CA -0.415 53.562 54.000 -0.038 0.000 0.875 177 D CB 0.274 41.038 40.800 -0.060 0.000 1.125 177 D HN 0.048 nan 8.370 nan 0.000 0.503 178 R N 0.534 121.029 120.500 -0.008 0.000 2.103 178 R HA -0.142 4.198 4.340 0.000 0.000 0.242 178 R C 0.778 177.091 176.300 0.021 0.000 1.142 178 R CA 1.878 57.981 56.100 0.004 0.000 0.960 178 R CB 0.027 30.332 30.300 0.008 0.000 0.858 178 R HN 0.395 nan 8.270 nan 0.000 0.439 179 D N -1.367 119.056 120.400 0.040 0.000 2.349 179 D HA -0.021 4.619 4.640 0.000 0.000 0.214 179 D C -0.379 176.009 176.300 0.145 0.000 1.063 179 D CA -0.125 53.932 54.000 0.095 0.000 0.847 179 D CB -0.477 40.396 40.800 0.122 0.000 0.933 179 D HN 0.154 nan 8.370 nan 0.000 0.513 180 N N 0.610 119.352 118.700 0.071 0.000 2.740 180 N HA -0.202 4.538 4.740 0.000 0.000 0.248 180 N C -0.471 175.114 175.510 0.125 0.000 1.062 180 N CA 0.848 53.933 53.050 0.059 0.000 0.704 180 N CB -0.930 37.584 38.487 0.046 0.000 0.968 180 N HN 0.466 nan 8.380 nan 0.000 0.547 181 D N -1.612 118.808 120.400 0.034 0.000 2.346 181 D HA 0.186 4.826 4.640 0.000 0.000 0.206 181 D C 1.566 177.717 176.300 -0.249 0.000 1.001 181 D CA 0.927 54.863 54.000 -0.108 0.000 0.871 181 D CB -0.011 40.658 40.800 -0.218 0.000 0.943 181 D HN 0.454 nan 8.370 nan 0.000 0.518 182 G N -0.148 108.477 108.800 -0.292 0.000 2.229 182 G HA2 -0.157 3.804 3.960 0.000 0.000 0.189 182 G HA3 -0.157 3.804 3.960 0.000 0.000 0.189 182 G C -0.032 174.692 174.900 -0.293 0.000 1.000 182 G CA -0.066 44.709 45.100 -0.542 0.000 0.663 182 G HN 0.343 nan 8.290 nan 0.000 0.493 183 I N 2.023 122.488 120.570 -0.176 0.000 2.404 183 I HA 0.385 4.555 4.170 0.000 0.000 0.293 183 I C -2.254 173.763 176.117 -0.167 0.000 0.992 183 I CA -2.540 58.645 61.300 -0.191 0.000 1.149 183 I CB 2.105 39.905 38.000 -0.333 0.000 1.315 183 I HN -0.173 nan 8.210 nan 0.000 0.446 184 P HA 0.040 nan 4.420 nan 0.000 0.270 184 P C -0.128 177.123 177.300 -0.082 0.000 1.223 184 P CA -0.061 62.984 63.100 -0.092 0.000 0.785 184 P CB 0.735 32.394 31.700 -0.068 0.000 0.923 185 D N 0.214 120.588 120.400 -0.043 0.000 2.084 185 D HA -0.153 4.487 4.640 0.000 0.000 0.194 185 D C 1.976 178.275 176.300 -0.002 0.000 0.990 185 D CA 2.072 56.060 54.000 -0.020 0.000 0.826 185 D CB -1.001 39.795 40.800 -0.006 0.000 0.971 185 D HN 0.427 nan 8.370 nan 0.000 0.453 186 S N 0.853 116.556 115.700 0.005 0.000 2.387 186 S HA -0.168 4.302 4.470 0.000 0.000 0.230 186 S C 2.255 176.886 174.600 0.052 0.000 1.035 186 S CA 0.828 59.045 58.200 0.028 0.000 1.014 186 S CB -0.799 62.418 63.200 0.028 0.000 0.836 186 S HN 0.247 nan 8.310 nan 0.000 0.466 187 L N 1.252 122.490 121.223 0.025 0.000 2.017 187 L HA -0.081 4.259 4.340 0.000 0.000 0.208 187 L C 3.045 180.038 176.870 0.205 0.000 1.073 187 L CA 1.890 56.771 54.840 0.069 0.000 0.745 187 L CB -0.883 41.118 42.059 -0.096 0.000 0.894 187 L HN 0.443 nan 8.230 nan 0.000 0.432 188 E N -0.025 120.214 120.200 0.066 0.000 2.118 188 E HA -0.204 4.146 4.350 0.000 0.000 0.195 188 E C 2.113 178.837 176.600 0.206 0.000 0.992 188 E CA 1.792 58.318 56.400 0.211 0.000 0.804 188 E CB -0.063 29.674 29.700 0.061 0.000 0.741 188 E HN 0.544 nan 8.360 nan 0.000 0.458 189 V N -1.455 118.531 119.914 0.121 0.000 2.599 189 V HA -0.050 4.070 4.120 0.000 0.000 0.245 189 V C 1.626 177.766 176.094 0.078 0.000 1.046 189 V CA 1.185 63.534 62.300 0.083 0.000 1.065 189 V CB -0.212 31.643 31.823 0.054 0.000 0.703 189 V HN 0.049 nan 8.190 nan 0.000 0.464 190 E N 1.202 121.461 120.200 0.098 0.000 2.340 190 E HA 0.449 4.799 4.350 0.000 0.000 0.194 190 E C 1.052 177.706 176.600 0.089 0.000 0.996 190 E CA 0.592 57.044 56.400 0.086 0.000 0.869 190 E CB 0.432 30.189 29.700 0.095 0.000 0.835 190 E HN 0.844 nan 8.360 nan 0.000 0.493 191 G N 0.818 109.700 108.800 0.135 0.000 2.697 191 G HA2 0.044 4.004 3.960 0.000 0.000 0.684 191 G HA3 0.044 4.004 3.960 0.000 0.000 0.684 191 G C -1.161 173.890 174.900 0.251 0.000 1.274 191 G CA -0.573 44.568 45.100 0.069 0.000 0.806 191 G HN 0.171 nan 8.290 nan 0.000 0.644 192 Y N -2.286 118.077 120.300 0.105 0.000 2.788 192 Y HA 0.891 5.442 4.550 0.000 0.000 0.335 192 Y C -0.335 175.672 175.900 0.178 0.000 1.287 192 Y CA -0.643 57.534 58.100 0.128 0.000 1.068 192 Y CB 1.221 39.714 38.460 0.055 0.000 1.340 192 Y HN 1.422 nan 8.280 nan 0.000 0.449 193 T N 0.164 114.900 114.554 0.304 0.000 2.775 193 T HA 0.552 4.902 4.350 0.000 0.000 0.320 193 T C -2.358 172.432 174.700 0.150 0.000 1.597 193 T CA -0.594 61.650 62.100 0.240 0.000 1.022 193 T CB 1.431 70.357 68.868 0.096 0.000 1.485 193 T HN 0.805 nan 8.240 nan 0.000 0.494 194 V N 3.568 123.578 119.914 0.160 0.000 2.370 194 V HA 0.566 4.686 4.120 0.000 0.000 0.283 194 V C -0.285 175.864 176.094 0.092 0.000 1.023 194 V CA -0.462 61.874 62.300 0.060 0.000 0.857 194 V CB 1.417 33.238 31.823 -0.003 0.000 0.985 194 V HN 0.884 nan 8.190 nan 0.000 0.443 195 D N 3.348 123.829 120.400 0.135 0.000 2.350 195 D HA 0.629 5.269 4.640 0.000 0.000 0.238 195 D C -1.081 175.336 176.300 0.194 0.000 0.989 195 D CA -0.306 53.811 54.000 0.195 0.000 0.921 195 D CB 2.458 43.444 40.800 0.309 0.000 1.297 195 D HN 0.249 nan 8.370 nan 0.000 0.490 196 V N 2.658 122.656 119.914 0.141 0.000 2.407 196 V HA 0.389 4.509 4.120 0.000 0.000 0.291 196 V C -0.292 175.850 176.094 0.080 0.000 1.018 196 V CA -0.801 61.564 62.300 0.108 0.000 0.842 196 V CB 1.330 33.194 31.823 0.069 0.000 0.996 196 V HN 0.491 nan 8.190 nan 0.000 0.426 197 K N 4.400 124.838 120.400 0.064 0.000 2.413 197 K HA 0.463 4.783 4.320 0.000 0.000 0.257 197 K C 0.115 176.716 176.600 0.001 0.000 0.946 197 K CA -0.459 55.836 56.287 0.013 0.000 0.823 197 K CB 0.713 33.192 32.500 -0.036 0.000 1.109 197 K HN 0.591 nan 8.250 nan 0.000 0.427 198 N N 4.333 123.033 118.700 -0.001 0.000 2.738 198 N HA -0.155 4.585 4.740 0.000 0.000 0.249 198 N C -1.124 174.393 175.510 0.011 0.000 1.047 198 N CA 0.968 54.018 53.050 -0.001 0.000 0.707 198 N CB -0.594 37.886 38.487 -0.012 0.000 0.937 198 N HN 0.829 nan 8.380 nan 0.000 0.545 199 K N -1.967 118.444 120.400 0.019 0.000 3.035 199 K HA -0.234 4.086 4.320 0.000 0.000 0.262 199 K C -0.254 176.366 176.600 0.034 0.000 1.024 199 K CA 0.962 57.264 56.287 0.025 0.000 0.748 199 K CB -1.349 31.163 32.500 0.020 0.000 1.247 199 K HN 0.626 nan 8.250 nan 0.000 0.482 200 R N -0.107 120.420 120.500 0.044 0.000 2.502 200 R HA 0.214 4.555 4.340 0.000 0.000 0.298 200 R C -0.258 176.102 176.300 0.101 0.000 1.018 200 R CA -0.586 55.552 56.100 0.064 0.000 0.899 200 R CB 1.672 32.005 30.300 0.054 0.000 1.181 200 R HN -0.053 nan 8.270 nan 0.000 0.444 201 T N 2.504 117.119 114.554 0.102 0.000 2.939 201 T HA 0.094 4.445 4.350 0.000 0.000 0.319 201 T C -0.941 173.901 174.700 0.237 0.000 1.082 201 T CA 0.987 63.161 62.100 0.123 0.000 1.133 201 T CB 0.098 69.002 68.868 0.060 0.000 1.019 201 T HN 0.340 nan 8.240 nan 0.000 0.548 202 F N 4.449 124.426 119.950 0.045 0.000 2.630 202 F HA 0.489 5.016 4.527 0.000 0.000 0.325 202 F C -1.635 174.209 175.800 0.073 0.000 1.184 202 F CA -1.360 56.678 58.000 0.064 0.000 1.011 202 F CB 0.984 40.023 39.000 0.065 0.000 1.268 202 F HN 0.387 nan 8.300 nan 0.000 0.480 203 L N 6.667 127.552 121.223 -0.563 0.000 2.255 203 L HA 0.688 5.028 4.340 0.000 0.000 0.289 203 L C -0.571 175.816 176.870 -0.805 0.000 1.046 203 L CA 0.215 54.774 54.840 -0.469 0.000 0.816 203 L CB 0.577 42.524 42.059 -0.187 0.000 1.197 203 L HN 0.642 nan 8.230 nan 0.000 0.427 204 S N 4.991 120.356 115.700 -0.559 0.000 2.568 204 S HA 0.808 5.278 4.470 0.000 0.000 0.293 204 S C -2.863 171.717 174.600 -0.033 0.000 1.089 204 S CA -1.608 56.381 58.200 -0.351 0.000 0.945 204 S CB 1.805 64.971 63.200 -0.057 0.000 1.077 204 S HN 0.416 nan 8.310 nan 0.000 0.485 205 P HA 0.021 nan 4.420 nan 0.000 0.267 205 P C -0.393 177.028 177.300 0.200 0.000 1.200 205 P CA -0.295 62.901 63.100 0.159 0.000 0.772 205 P CB 0.293 32.079 31.700 0.143 0.000 0.855 206 W N 5.167 126.496 121.300 0.048 0.000 2.322 206 W HA 0.154 4.814 4.660 0.000 0.000 0.328 206 W C -1.068 175.569 176.519 0.196 0.000 1.395 206 W CA 0.310 57.678 57.345 0.039 0.000 1.267 206 W CB 0.116 29.575 29.460 -0.001 0.000 1.259 206 W HN 0.271 nan 8.180 nan 0.000 0.560 207 I N 7.311 127.735 120.570 -0.243 0.000 2.595 207 I HA -0.068 4.102 4.170 0.000 0.000 0.275 207 I C 1.464 177.244 176.117 -0.561 0.000 1.092 207 I CA -0.290 60.857 61.300 -0.256 0.000 1.145 207 I CB 1.148 39.058 38.000 -0.150 0.000 1.276 207 I HN 0.484 nan 8.210 nan 0.000 0.497 208 S N 4.277 119.697 115.700 -0.466 0.000 2.401 208 S HA -0.332 4.138 4.470 0.000 0.000 0.236 208 S C 1.722 176.208 174.600 -0.190 0.000 1.058 208 S CA 2.270 60.353 58.200 -0.194 0.000 1.151 208 S CB -0.718 62.570 63.200 0.147 0.000 1.049 208 S HN 0.791 nan 8.310 nan 0.000 0.432 209 N N 2.240 120.857 118.700 -0.138 0.000 2.417 209 N HA -0.085 4.655 4.740 0.000 0.000 0.187 209 N C 1.649 177.049 175.510 -0.184 0.000 1.027 209 N CA 1.628 54.607 53.050 -0.118 0.000 0.891 209 N CB -0.613 37.824 38.487 -0.083 0.000 0.956 209 N HN 0.611 nan 8.380 nan 0.000 0.442 210 I N -0.508 119.866 120.570 -0.327 0.000 3.194 210 I HA -0.019 4.151 4.170 0.000 0.000 0.271 210 I C 1.624 177.476 176.117 -0.443 0.000 1.150 210 I CA 0.290 61.340 61.300 -0.417 0.000 1.440 210 I CB -0.069 37.566 38.000 -0.609 0.000 1.276 210 I HN 0.010 nan 8.210 nan 0.000 0.457 211 H N 0.676 119.491 119.070 -0.426 0.000 2.415 211 H HA -0.008 4.548 4.556 0.000 0.000 0.297 211 H C 1.886 177.065 175.328 -0.249 0.000 1.048 211 H CA 0.886 56.652 56.048 -0.471 0.000 1.365 211 H CB 0.191 29.348 29.762 -1.008 0.000 1.421 211 H HN 0.240 nan 8.280 nan 0.000 0.533 212 E N 1.312 121.465 120.200 -0.079 0.000 2.085 212 E HA -0.190 4.160 4.350 0.000 0.000 0.194 212 E C 1.848 178.491 176.600 0.072 0.000 0.994 212 E CA 0.928 57.414 56.400 0.143 0.000 0.801 212 E CB 0.014 29.819 29.700 0.174 0.000 0.743 212 E HN 0.405 nan 8.360 nan 0.000 0.453 213 K N 1.048 121.451 120.400 0.004 0.000 2.020 213 K HA -0.176 4.144 4.320 0.000 0.000 0.212 213 K C 1.821 178.431 176.600 0.015 0.000 1.050 213 K CA 1.390 57.677 56.287 -0.000 0.000 0.929 213 K CB -0.098 32.381 32.500 -0.035 0.000 0.714 213 K HN 0.023 nan 8.250 nan 0.000 0.443 214 K N -0.212 120.195 120.400 0.012 0.000 2.589 214 K HA -0.004 4.316 4.320 0.000 0.000 0.192 214 K C 0.896 177.532 176.600 0.060 0.000 1.029 214 K CA 0.573 56.879 56.287 0.033 0.000 1.031 214 K CB 0.087 32.611 32.500 0.040 0.000 0.821 214 K HN 0.426 nan 8.250 nan 0.000 0.502 215 G N 1.871 110.715 108.800 0.074 0.000 2.187 215 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 215 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 215 G C 0.179 175.139 174.900 0.101 0.000 1.000 215 G CA 0.088 45.237 45.100 0.082 0.000 0.718 215 G HN 0.216 nan 8.290 nan 0.000 0.519 216 L N 0.020 121.330 121.223 0.145 0.000 2.476 216 L HA 0.408 4.748 4.340 0.000 0.000 0.264 216 L C 1.012 177.986 176.870 0.173 0.000 1.224 216 L CA 0.090 55.026 54.840 0.160 0.000 0.821 216 L CB 0.516 42.693 42.059 0.196 0.000 1.101 216 L HN 0.116 nan 8.230 nan 0.000 0.488 217 T N 1.297 115.834 114.554 -0.028 0.000 2.795 217 T HA 0.183 4.533 4.350 0.000 0.000 0.282 217 T C -0.127 174.189 174.700 -0.641 0.000 0.980 217 T CA -0.579 61.316 62.100 -0.342 0.000 1.012 217 T CB 1.140 69.693 68.868 -0.525 0.000 0.936 217 T HN 0.373 nan 8.240 nan 0.000 0.457 218 K N 3.406 123.268 120.400 -0.896 0.000 2.312 218 K HA 0.252 4.572 4.320 0.000 0.000 0.287 218 K C -1.175 174.898 176.600 -0.878 0.000 1.062 218 K CA -0.306 55.283 56.287 -1.164 0.000 0.934 218 K CB 0.301 31.700 32.500 -1.836 0.000 1.027 218 K HN 0.490 nan 8.250 nan 0.000 0.478 219 Y N 2.775 122.668 120.300 -0.678 0.000 2.387 219 Y HA 0.393 4.944 4.550 0.000 0.000 0.330 219 Y C -0.003 175.439 175.900 -0.763 0.000 1.133 219 Y CA -0.508 57.082 58.100 -0.851 0.000 1.152 219 Y CB 1.683 39.364 38.460 -1.298 0.000 1.215 219 Y HN 0.377 nan 8.280 nan 0.000 0.466 220 K N 1.365 121.623 120.400 -0.236 0.000 2.498 220 K HA 0.754 5.075 4.320 0.000 0.000 0.254 220 K C -1.312 175.331 176.600 0.073 0.000 0.933 220 K CA -0.804 55.459 56.287 -0.040 0.000 0.806 220 K CB 2.445 34.930 32.500 -0.025 0.000 1.301 220 K HN 0.775 nan 8.250 nan 0.000 0.432 221 S N -0.574 115.226 115.700 0.167 0.000 2.615 221 S HA 0.307 4.777 4.470 0.000 0.000 0.269 221 S C -0.960 173.700 174.600 0.100 0.000 1.161 221 S CA -0.937 57.341 58.200 0.130 0.000 0.817 221 S CB 1.529 64.815 63.200 0.143 0.000 1.131 221 S HN 0.393 nan 8.310 nan 0.000 0.467 222 S N 1.228 116.969 115.700 0.068 0.000 2.531 222 S HA 0.422 4.892 4.470 0.000 0.000 0.279 222 S C -1.874 172.751 174.600 0.041 0.000 1.305 222 S CA -1.336 56.895 58.200 0.052 0.000 1.058 222 S CB 0.330 63.559 63.200 0.048 0.000 0.899 222 S HN 0.524 nan 8.310 nan 0.000 0.493 223 P HA 0.104 nan 4.420 nan 0.000 0.236 223 P C 0.083 177.398 177.300 0.026 0.000 1.177 223 P CA 0.690 63.801 63.100 0.018 0.000 0.773 223 P CB 0.116 31.826 31.700 0.016 0.000 0.878 224 E N -0.661 119.561 120.200 0.037 0.000 2.603 224 E HA 0.146 4.496 4.350 0.000 0.000 0.211 224 E C -0.044 176.596 176.600 0.065 0.000 0.995 224 E CA -0.023 56.403 56.400 0.043 0.000 0.990 224 E CB 0.343 30.062 29.700 0.032 0.000 1.036 224 E HN 0.266 nan 8.360 nan 0.000 0.475 225 K N 0.452 120.898 120.400 0.077 0.000 2.535 225 K HA 0.109 4.429 4.320 0.000 0.000 0.253 225 K C -0.534 176.155 176.600 0.148 0.000 0.953 225 K CA -0.566 55.789 56.287 0.113 0.000 0.863 225 K CB 1.361 33.914 32.500 0.088 0.000 1.111 225 K HN 0.063 nan 8.250 nan 0.000 0.431 226 W N 3.159 124.463 121.300 0.007 0.000 2.364 226 W HA -0.139 4.521 4.660 0.000 0.000 0.281 226 W C 0.457 176.997 176.519 0.036 0.000 1.219 226 W CA 1.186 58.538 57.345 0.012 0.000 1.220 226 W CB 0.474 29.933 29.460 -0.001 0.000 1.127 226 W HN 0.395 nan 8.180 nan 0.000 0.556 227 S N -0.524 115.289 115.700 0.188 0.000 2.620 227 S HA 0.222 4.692 4.470 0.000 0.000 0.244 227 S C 0.616 175.269 174.600 0.088 0.000 1.192 227 S CA -0.172 58.065 58.200 0.061 0.000 1.148 227 S CB 0.713 64.023 63.200 0.183 0.000 1.106 227 S HN 0.027 nan 8.310 nan 0.000 0.474 228 T N 3.303 117.886 114.554 0.049 0.000 2.803 228 T HA -0.088 4.262 4.350 0.000 0.000 0.269 228 T C 1.767 176.510 174.700 0.072 0.000 1.052 228 T CA 1.652 63.789 62.100 0.062 0.000 1.136 228 T CB -0.173 68.728 68.868 0.056 0.000 0.864 228 T HN 0.758 nan 8.240 nan 0.000 0.467 229 A N 0.459 123.330 122.820 0.085 0.000 2.251 229 A HA 0.444 4.764 4.320 0.000 0.000 0.209 229 A C 1.334 178.978 177.584 0.099 0.000 1.187 229 A CA 0.388 52.482 52.037 0.095 0.000 0.823 229 A CB -0.293 18.781 19.000 0.123 0.000 0.846 229 A HN 0.260 nan 8.150 nan 0.000 0.486 230 S N 0.390 116.154 115.700 0.105 0.000 3.587 230 S HA -0.170 4.300 4.470 0.000 0.000 0.337 230 S C -0.056 174.618 174.600 0.124 0.000 1.119 230 S CA 1.090 59.354 58.200 0.107 0.000 0.976 230 S CB -1.707 61.533 63.200 0.068 0.000 0.922 230 S HN 1.015 nan 8.310 nan 0.000 0.503 231 D N -0.473 120.025 120.400 0.162 0.000 2.549 231 D HA 0.592 5.232 4.640 0.000 0.000 0.270 231 D C -1.938 174.416 176.300 0.091 0.000 1.181 231 D CA -2.170 51.940 54.000 0.183 0.000 1.070 231 D CB 0.030 41.023 40.800 0.321 0.000 1.154 231 D HN 0.022 nan 8.370 nan 0.000 0.602 232 P HA 0.053 nan 4.420 nan 0.000 0.237 232 P C -0.764 176.380 177.300 -0.260 0.000 1.178 232 P CA 0.590 63.468 63.100 -0.370 0.000 0.766 232 P CB -0.158 30.997 31.700 -0.909 0.000 0.876 233 Y N -0.420 119.975 120.300 0.158 0.000 2.352 233 Y HA 0.380 4.930 4.550 0.000 0.000 0.339 233 Y C 1.222 176.932 175.900 -0.318 0.000 0.992 233 Y CA -1.309 56.792 58.100 0.002 0.000 1.100 233 Y CB 0.867 39.331 38.460 0.008 0.000 1.192 233 Y HN -0.230 nan 8.280 nan 0.000 0.458 234 S N 0.728 116.020 115.700 -0.679 0.000 2.585 234 S HA 0.039 4.509 4.470 0.000 0.000 0.273 234 S C 0.592 174.930 174.600 -0.438 0.000 1.339 234 S CA -0.611 56.921 58.200 -1.113 0.000 1.028 234 S CB 0.822 63.040 63.200 -1.636 0.000 0.906 234 S HN 0.692 nan 8.310 nan 0.000 0.528 235 D N 0.965 121.154 120.400 -0.352 0.000 2.158 235 D HA -0.139 4.501 4.640 0.000 0.000 0.197 235 D C 1.302 177.498 176.300 -0.173 0.000 0.995 235 D CA 1.380 55.265 54.000 -0.192 0.000 0.846 235 D CB -0.419 40.312 40.800 -0.115 0.000 0.941 235 D HN 0.674 nan 8.370 nan 0.000 0.456 236 F N 1.703 121.474 119.950 -0.298 0.000 2.113 236 F HA -0.113 4.414 4.527 0.000 0.000 0.297 236 F C 2.193 177.877 175.800 -0.194 0.000 1.103 236 F CA 1.348 59.214 58.000 -0.223 0.000 1.248 236 F CB -0.037 38.858 39.000 -0.175 0.000 0.999 236 F HN -0.136 nan 8.300 nan 0.000 0.475 237 E N 0.282 120.438 120.200 -0.074 0.000 2.118 237 E HA -0.232 4.118 4.350 0.000 0.000 0.195 237 E C 2.102 178.521 176.600 -0.302 0.000 0.992 237 E CA 1.511 57.801 56.400 -0.183 0.000 0.804 237 E CB -0.139 29.539 29.700 -0.036 0.000 0.741 237 E HN 0.475 nan 8.360 nan 0.000 0.458 238 K N 0.457 120.701 120.400 -0.259 0.000 1.973 238 K HA -0.126 4.194 4.320 0.000 0.000 0.210 238 K C 2.407 178.806 176.600 -0.335 0.000 1.045 238 K CA 1.654 57.781 56.287 -0.267 0.000 0.937 238 K CB -0.409 31.960 32.500 -0.218 0.000 0.721 238 K HN 0.131 nan 8.250 nan 0.000 0.438 239 V N -1.142 118.510 119.914 -0.437 0.000 2.867 239 V HA -0.169 3.951 4.120 0.000 0.000 0.260 239 V C 1.890 177.766 176.094 -0.362 0.000 1.099 239 V CA 2.257 64.252 62.300 -0.507 0.000 1.122 239 V CB -0.567 30.866 31.823 -0.650 0.000 0.708 239 V HN 0.305 nan 8.190 nan 0.000 0.490 240 T N -0.979 113.297 114.554 -0.462 0.000 3.037 240 T HA 0.407 4.757 4.350 0.000 0.000 0.251 240 T C 1.484 175.979 174.700 -0.340 0.000 1.079 240 T CA 1.311 63.133 62.100 -0.463 0.000 1.067 240 T CB -0.119 68.255 68.868 -0.824 0.000 0.948 240 T HN 1.312 nan 8.240 nan 0.000 0.496 241 G N 1.748 110.351 108.800 -0.329 0.000 2.195 241 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 241 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 241 G C 0.354 175.038 174.900 -0.360 0.000 0.984 241 G CA -0.075 44.864 45.100 -0.268 0.000 0.633 241 G HN 0.528 nan 8.290 nan 0.000 0.525 242 R N 0.395 120.571 120.500 -0.539 0.000 3.688 242 R HA 0.635 4.975 4.340 0.000 0.000 0.194 242 R C 0.151 175.893 176.300 -0.931 0.000 1.677 242 R CA 0.455 55.952 56.100 -1.005 0.000 1.351 242 R CB -0.177 29.405 30.300 -1.197 0.000 1.338 242 R HN 0.538 nan 8.270 nan 0.000 0.731 243 I N -0.740 119.532 120.570 -0.498 0.000 3.021 243 I HA 0.078 4.249 4.170 0.000 0.000 0.305 243 I C -1.253 174.843 176.117 -0.035 0.000 1.434 243 I CA -1.003 60.185 61.300 -0.186 0.000 0.969 243 I CB 2.310 40.165 38.000 -0.241 0.000 1.328 243 I HN 0.187 nan 8.210 nan 0.000 0.486 244 D N 4.498 124.926 120.400 0.047 0.000 2.502 244 D HA -0.035 4.606 4.640 0.000 0.000 0.249 244 D C 0.732 177.034 176.300 0.004 0.000 1.188 244 D CA 0.425 54.474 54.000 0.083 0.000 0.890 244 D CB 0.965 41.872 40.800 0.177 0.000 1.140 244 D HN 0.300 nan 8.370 nan 0.000 0.505 245 K N 3.259 123.677 120.400 0.029 0.000 2.442 245 K HA -0.063 4.258 4.320 0.000 0.000 0.198 245 K C 1.031 177.630 176.600 -0.002 0.000 1.044 245 K CA 0.390 56.676 56.287 -0.002 0.000 0.948 245 K CB -0.016 32.493 32.500 0.015 0.000 0.762 245 K HN 0.529 nan 8.250 nan 0.000 0.472 246 N N 0.772 119.490 118.700 0.031 0.000 2.463 246 N HA -0.047 4.693 4.740 0.000 0.000 0.181 246 N C -0.006 175.495 175.510 -0.015 0.000 1.078 246 N CA 0.137 53.199 53.050 0.020 0.000 0.902 246 N CB 0.372 38.892 38.487 0.055 0.000 0.970 246 N HN -0.107 nan 8.380 nan 0.000 0.451 247 V N 2.544 122.425 119.914 -0.054 0.000 2.458 247 V HA -0.046 4.074 4.120 0.000 0.000 0.287 247 V C 0.759 176.796 176.094 -0.095 0.000 1.009 247 V CA 0.002 62.231 62.300 -0.117 0.000 1.091 247 V CB 0.254 31.888 31.823 -0.314 0.000 0.960 247 V HN 0.122 nan 8.190 nan 0.000 0.476 248 S N 7.943 123.598 115.700 -0.075 0.000 2.561 248 S HA -0.002 4.468 4.470 0.000 0.000 0.294 248 S C -1.078 173.489 174.600 -0.054 0.000 1.294 248 S CA -0.456 57.706 58.200 -0.062 0.000 1.055 248 S CB 0.547 63.704 63.200 -0.071 0.000 0.819 248 S HN 0.670 nan 8.310 nan 0.000 0.503 249 P HA -0.208 nan 4.420 nan 0.000 0.215 249 P C 1.661 178.960 177.300 -0.003 0.000 1.157 249 P CA 1.180 64.269 63.100 -0.018 0.000 0.874 249 P CB -0.007 31.690 31.700 -0.005 0.000 0.790 250 E N 0.119 120.311 120.200 -0.014 0.000 2.153 250 E HA -0.148 4.202 4.350 0.000 0.000 0.194 250 E C 1.680 178.284 176.600 0.006 0.000 0.988 250 E CA 1.673 58.066 56.400 -0.013 0.000 0.811 250 E CB -1.263 28.395 29.700 -0.070 0.000 0.746 250 E HN 0.186 nan 8.360 nan 0.000 0.466 251 A N 1.363 124.174 122.820 -0.015 0.000 2.238 251 A HA 0.040 4.360 4.320 0.000 0.000 0.208 251 A C 1.665 179.246 177.584 -0.006 0.000 1.177 251 A CA -0.028 52.012 52.037 0.005 0.000 0.804 251 A CB -0.192 18.804 19.000 -0.007 0.000 0.823 251 A HN -0.036 nan 8.150 nan 0.000 0.482 252 R N 0.023 120.517 120.500 -0.011 0.000 2.313 252 R HA 0.032 4.372 4.340 0.000 0.000 0.199 252 R C 0.010 176.288 176.300 -0.036 0.000 0.958 252 R CA 0.177 56.242 56.100 -0.057 0.000 1.047 252 R CB -0.593 29.673 30.300 -0.057 0.000 0.955 252 R HN 0.613 nan 8.270 nan 0.000 0.481 253 H N 1.593 120.649 119.070 -0.024 0.000 2.517 253 H HA 0.171 4.727 4.556 0.000 0.000 0.317 253 H C -1.785 173.527 175.328 -0.027 0.000 1.080 253 H CA -2.272 53.792 56.048 0.026 0.000 1.301 253 H CB 2.090 31.915 29.762 0.104 0.000 1.425 253 H HN -0.234 nan 8.280 nan 0.000 0.471 254 P HA -0.129 nan 4.420 nan 0.000 0.218 254 P C 1.232 178.616 177.300 0.140 0.000 1.146 254 P CA 1.143 64.231 63.100 -0.019 0.000 0.813 254 P CB 0.263 31.899 31.700 -0.106 0.000 0.778 255 L N -2.541 118.897 121.223 0.357 0.000 2.592 255 L HA 0.100 4.440 4.340 0.000 0.000 0.227 255 L C 0.353 177.296 176.870 0.120 0.000 1.127 255 L CA -0.019 54.954 54.840 0.221 0.000 0.884 255 L CB 0.111 42.295 42.059 0.208 0.000 1.065 255 L HN -0.244 nan 8.230 nan 0.000 0.457 256 V N 0.874 120.870 119.914 0.137 0.000 2.370 256 V HA 0.489 4.610 4.120 0.000 0.000 0.283 256 V C 0.568 176.735 176.094 0.121 0.000 1.023 256 V CA -0.894 61.445 62.300 0.065 0.000 0.857 256 V CB 1.378 33.201 31.823 0.000 0.000 0.985 256 V HN 0.186 nan 8.190 nan 0.000 0.443 257 A N 4.159 127.075 122.820 0.161 0.000 2.477 257 A HA 0.658 4.979 4.320 0.000 0.000 0.246 257 A C 0.577 178.368 177.584 0.345 0.000 1.078 257 A CA 0.260 52.460 52.037 0.272 0.000 0.770 257 A CB 0.356 19.533 19.000 0.294 0.000 1.011 257 A HN 1.389 nan 8.150 nan 0.000 0.494 258 A N 2.837 125.907 122.820 0.417 0.000 2.412 258 A HA 0.659 4.979 4.320 0.000 0.000 0.334 258 A C -0.566 177.395 177.584 0.628 0.000 1.419 258 A CA -0.455 51.832 52.037 0.416 0.000 0.930 258 A CB -0.342 18.901 19.000 0.405 0.000 1.149 258 A HN 1.559 nan 8.150 nan 0.000 0.515 259 Y N 0.349 120.751 120.300 0.171 0.000 2.581 259 Y HA 0.776 5.326 4.550 0.000 0.000 0.337 259 Y C -3.438 172.305 175.900 -0.262 0.000 1.108 259 Y CA -2.970 55.090 58.100 -0.067 0.000 1.033 259 Y CB 1.155 39.651 38.460 0.060 0.000 1.318 259 Y HN 0.308 nan 8.280 nan 0.000 0.459 260 P HA 0.378 nan 4.420 nan 0.000 0.278 260 P C -0.717 176.341 177.300 -0.402 0.000 1.238 260 P CA -0.052 62.673 63.100 -0.625 0.000 0.794 260 P CB 1.106 32.194 31.700 -1.019 0.000 0.955 261 I N 2.304 122.654 120.570 -0.367 0.000 2.623 261 I HA 0.202 4.372 4.170 0.000 0.000 0.275 261 I C -0.671 175.374 176.117 -0.120 0.000 1.108 261 I CA -0.757 60.463 61.300 -0.133 0.000 1.120 261 I CB 1.242 39.178 38.000 -0.106 0.000 1.249 261 I HN -0.063 nan 8.210 nan 0.000 0.500 262 V N 5.041 124.875 119.914 -0.134 0.000 2.439 262 V HA 0.405 4.525 4.120 0.000 0.000 0.282 262 V C -0.266 175.896 176.094 0.113 0.000 1.039 262 V CA -0.369 61.868 62.300 -0.105 0.000 0.913 262 V CB 1.265 32.953 31.823 -0.225 0.000 0.983 262 V HN 0.785 nan 8.190 nan 0.000 0.460 263 H N 1.946 121.031 119.070 0.026 0.000 2.946 263 H HA 0.815 5.371 4.556 0.000 0.000 0.365 263 H C -1.341 173.994 175.328 0.012 0.000 1.197 263 H CA -1.108 54.965 56.048 0.042 0.000 1.131 263 H CB 1.671 31.442 29.762 0.015 0.000 1.849 263 H HN 0.296 nan 8.280 nan 0.000 0.555 264 V N 1.506 121.456 119.914 0.059 0.000 2.481 264 V HA 0.187 4.307 4.120 0.000 0.000 0.286 264 V C -0.108 175.991 176.094 0.009 0.000 1.042 264 V CA -0.469 61.747 62.300 -0.139 0.000 0.928 264 V CB 1.375 33.073 31.823 -0.209 0.000 0.986 264 V HN 0.917 nan 8.190 nan 0.000 0.462 265 D N 4.936 125.294 120.400 -0.070 0.000 2.440 265 D HA 0.327 4.967 4.640 0.000 0.000 0.239 265 D C -0.680 175.622 176.300 0.003 0.000 1.084 265 D CA -0.491 53.541 54.000 0.053 0.000 0.843 265 D CB 1.648 42.535 40.800 0.146 0.000 1.097 265 D HN 0.541 nan 8.370 nan 0.000 0.531 266 M N 3.874 123.482 119.600 0.013 0.000 2.188 266 M HA 0.200 4.680 4.480 0.000 0.000 0.357 266 M C 0.433 176.735 176.300 0.004 0.000 1.204 266 M CA 0.008 55.304 55.300 -0.007 0.000 1.095 266 M CB 1.258 33.856 32.600 -0.004 0.000 1.604 266 M HN 0.358 nan 8.290 nan 0.000 0.464 267 E N 2.674 122.866 120.200 -0.012 0.000 2.152 267 E HA 0.103 4.453 4.350 0.000 0.000 0.195 267 E C -0.259 176.334 176.600 -0.012 0.000 0.934 267 E CA 0.183 56.575 56.400 -0.014 0.000 0.869 267 E CB 0.366 30.045 29.700 -0.035 0.000 0.842 267 E HN 0.778 nan 8.360 nan 0.000 0.472 268 N N 0.832 119.520 118.700 -0.019 0.000 2.357 268 N HA 0.429 5.169 4.740 0.000 0.000 0.284 268 N C -1.302 174.193 175.510 -0.025 0.000 1.236 268 N CA -0.565 52.472 53.050 -0.021 0.000 0.774 268 N CB 2.846 41.317 38.487 -0.027 0.000 1.534 268 N HN 0.013 nan 8.380 nan 0.000 0.478 269 I N 0.446 120.996 120.570 -0.033 0.000 2.769 269 I HA 0.526 4.696 4.170 0.000 0.000 0.298 269 I C -1.288 174.789 176.117 -0.067 0.000 1.128 269 I CA -1.217 60.059 61.300 -0.041 0.000 1.031 269 I CB 2.141 40.120 38.000 -0.035 0.000 1.235 269 I HN 0.679 nan 8.210 nan 0.000 0.423 270 I N 5.458 125.994 120.570 -0.057 0.000 2.499 270 I HA 0.520 4.691 4.170 0.000 0.000 0.288 270 I C -1.915 174.174 176.117 -0.048 0.000 1.048 270 I CA -0.725 60.534 61.300 -0.068 0.000 1.062 270 I CB 1.957 39.928 38.000 -0.048 0.000 1.238 270 I HN 0.405 nan 8.210 nan 0.000 0.426 271 L N 5.963 127.147 121.223 -0.064 0.000 2.322 271 L HA 0.720 5.060 4.340 0.000 0.000 0.281 271 L C 0.111 176.990 176.870 0.015 0.000 1.014 271 L CA -0.348 54.498 54.840 0.010 0.000 0.815 271 L CB 2.019 44.117 42.059 0.067 0.000 1.247 271 L HN 0.911 nan 8.230 nan 0.000 0.421 272 S N 1.299 117.019 115.700 0.033 0.000 2.661 272 S HA 0.503 4.973 4.470 0.000 0.000 0.285 272 S C -0.922 173.683 174.600 0.008 0.000 1.138 272 S CA -1.060 57.147 58.200 0.011 0.000 0.855 272 S CB 2.071 65.273 63.200 0.004 0.000 1.136 272 S HN 0.538 nan 8.310 nan 0.000 0.484 273 K N 1.141 121.534 120.400 -0.011 0.000 2.316 273 K HA 0.206 4.526 4.320 0.000 0.000 0.289 273 K C -0.313 176.286 176.600 -0.001 0.000 1.070 273 K CA -0.403 55.873 56.287 -0.018 0.000 0.928 273 K CB 0.182 32.666 32.500 -0.028 0.000 1.039 273 K HN 0.602 nan 8.250 nan 0.000 0.480 274 N N 3.821 122.526 118.700 0.008 0.000 2.414 274 N HA -0.075 4.665 4.740 0.000 0.000 0.268 274 N C -0.790 174.727 175.510 0.011 0.000 1.286 274 N CA 0.327 53.386 53.050 0.016 0.000 0.896 274 N CB 0.365 38.866 38.487 0.023 0.000 1.093 274 N HN 0.509 nan 8.380 nan 0.000 0.480 287 R N -0.177 120.320 120.500 -0.006 0.000 4.016 287 R HA -0.167 4.173 4.340 0.000 0.000 0.385 287 R C 0.135 176.428 176.300 -0.013 0.000 1.158 287 R CA 1.381 57.479 56.100 -0.004 0.000 1.117 287 R CB -2.887 27.412 30.300 -0.002 0.000 1.635 287 R HN 0.861 nan 8.270 nan 0.000 0.560 288 T N -1.590 112.950 114.554 -0.024 0.000 2.952 288 T HA 0.787 5.137 4.350 0.000 0.000 0.286 288 T C 0.322 174.976 174.700 -0.076 0.000 1.024 288 T CA -1.003 61.073 62.100 -0.040 0.000 1.029 288 T CB 2.057 70.905 68.868 -0.034 0.000 1.094 288 T HN 0.183 nan 8.240 nan 0.000 0.515 289 I N 1.437 121.932 120.570 -0.124 0.000 2.474 289 I HA 0.489 4.659 4.170 0.000 0.000 0.294 289 I C -0.104 175.895 176.117 -0.196 0.000 1.005 289 I CA -0.849 60.317 61.300 -0.223 0.000 1.113 289 I CB 2.139 39.865 38.000 -0.457 0.000 1.289 289 I HN 0.706 nan 8.210 nan 0.000 0.436 290 S N 6.393 121.992 115.700 -0.167 0.000 2.733 290 S HA 0.475 4.945 4.470 0.000 0.000 0.307 290 S C -0.826 173.709 174.600 -0.109 0.000 1.127 290 S CA -0.727 57.401 58.200 -0.119 0.000 1.097 290 S CB 0.316 63.472 63.200 -0.072 0.000 1.003 290 S HN 0.390 nan 8.310 nan 0.000 0.477 291 K N 3.154 123.488 120.400 -0.110 0.000 2.259 291 K HA 0.485 4.805 4.320 0.000 0.000 0.249 291 K C -0.756 175.836 176.600 -0.014 0.000 0.942 291 K CA -0.918 55.340 56.287 -0.050 0.000 0.816 291 K CB 1.218 33.693 32.500 -0.040 0.000 1.155 291 K HN 0.557 nan 8.250 nan 0.000 0.428 292 N N 1.224 119.932 118.700 0.014 0.000 2.529 292 N HA 0.215 4.955 4.740 0.000 0.000 0.278 292 N C -0.375 175.158 175.510 0.038 0.000 1.146 292 N CA -0.034 53.026 53.050 0.017 0.000 0.980 292 N CB 1.080 39.577 38.487 0.017 0.000 1.124 292 N HN 0.525 nan 8.380 nan 0.000 0.458 293 T N -2.482 112.088 114.554 0.028 0.000 2.856 293 T HA 0.460 4.810 4.350 0.000 0.000 0.283 293 T C -0.138 174.584 174.700 0.036 0.000 1.008 293 T CA -0.894 61.229 62.100 0.038 0.000 0.997 293 T CB 1.411 70.296 68.868 0.029 0.000 0.992 293 T HN 0.176 nan 8.240 nan 0.000 0.454 294 S N 2.102 117.827 115.700 0.042 0.000 2.516 294 S HA 0.447 4.917 4.470 0.000 0.000 0.268 294 S C -0.099 174.524 174.600 0.038 0.000 1.251 294 S CA -0.596 57.628 58.200 0.039 0.000 1.153 294 S CB -0.058 63.165 63.200 0.038 0.000 1.009 294 S HN 0.983 nan 8.310 nan 0.000 0.479 295 T N 3.488 118.071 114.554 0.047 0.000 2.845 295 T HA 0.628 4.978 4.350 0.000 0.000 0.288 295 T C -0.456 174.275 174.700 0.051 0.000 0.980 295 T CA -0.225 61.904 62.100 0.048 0.000 1.071 295 T CB 0.651 69.558 68.868 0.065 0.000 0.941 295 T HN 0.477 nan 8.240 nan 0.000 0.487 296 S N 3.620 119.324 115.700 0.008 0.000 2.538 296 S HA 0.479 4.949 4.470 0.000 0.000 0.288 296 S C -0.412 174.109 174.600 -0.132 0.000 1.108 296 S CA -0.871 57.308 58.200 -0.034 0.000 0.971 296 S CB 1.612 64.798 63.200 -0.024 0.000 1.041 296 S HN 0.843 nan 8.310 nan 0.000 0.483 297 R N 1.826 122.157 120.500 -0.282 0.000 2.537 297 R HA 0.273 4.613 4.340 0.000 0.000 0.280 297 R C 0.215 176.412 176.300 -0.170 0.000 1.058 297 R CA 0.251 56.104 56.100 -0.412 0.000 1.057 297 R CB 0.213 30.144 30.300 -0.615 0.000 0.973 297 R HN 0.798 nan 8.270 nan 0.000 0.438 298 T N 0.526 115.016 114.554 -0.108 0.000 2.949 298 T HA 0.306 4.657 4.350 0.000 0.000 0.287 298 T C -0.815 173.917 174.700 0.052 0.000 1.034 298 T CA -0.786 61.299 62.100 -0.025 0.000 1.018 298 T CB 1.609 70.465 68.868 -0.022 0.000 1.135 298 T HN 0.748 nan 8.240 nan 0.000 0.532 299 H N 0.122 119.167 119.070 -0.043 0.000 2.690 299 H HA 0.583 5.139 4.556 0.000 0.000 0.368 299 H C -0.410 174.910 175.328 -0.013 0.000 1.150 299 H CA -0.333 55.700 56.048 -0.024 0.000 1.174 299 H CB 1.821 31.566 29.762 -0.029 0.000 1.684 299 H HN 0.972 nan 8.280 nan 0.000 0.538 300 T N 1.443 115.600 114.554 -0.661 0.000 2.771 300 T HA 0.221 4.571 4.350 0.000 0.000 0.291 300 T C 1.251 175.593 174.700 -0.596 0.000 0.954 300 T CA -0.134 61.686 62.100 -0.467 0.000 1.045 300 T CB 0.935 69.667 68.868 -0.226 0.000 0.917 300 T HN 0.649 nan 8.240 nan 0.000 0.484 301 S N 1.715 117.237 115.700 -0.297 0.000 2.442 301 S HA -0.079 4.391 4.470 0.000 0.000 0.236 301 S C 0.700 175.231 174.600 -0.114 0.000 1.007 301 S CA 0.180 58.280 58.200 -0.166 0.000 0.965 301 S CB -0.468 62.683 63.200 -0.081 0.000 0.773 301 S HN 0.790 nan 8.310 nan 0.000 0.504 302 E N 2.748 122.876 120.200 -0.120 0.000 2.428 302 E HA 0.212 4.562 4.350 0.000 0.000 0.257 302 E C -1.538 175.033 176.600 -0.049 0.000 1.197 302 E CA -1.463 54.897 56.400 -0.066 0.000 0.974 302 E CB -0.116 29.550 29.700 -0.056 0.000 0.976 302 E HN 0.308 nan 8.360 nan 0.000 0.463 303 P HA 0.012 nan 4.420 nan 0.000 0.313 303 P C 0.397 177.713 177.300 0.027 0.000 1.419 303 P CA 0.026 63.136 63.100 0.017 0.000 0.842 303 P CB -0.184 31.526 31.700 0.016 0.000 2.041 326 N N 0.963 119.675 118.700 0.021 0.000 2.708 326 N HA -0.130 4.610 4.740 0.000 0.000 0.249 326 N C -0.792 174.725 175.510 0.011 0.000 1.097 326 N CA 1.497 54.553 53.050 0.008 0.000 0.710 326 N CB -1.662 36.821 38.487 -0.007 0.000 1.032 326 N HN 0.709 nan 8.380 nan 0.000 0.551 327 S N -0.429 115.294 115.700 0.039 0.000 2.537 327 S HA 0.420 4.890 4.470 0.000 0.000 0.271 327 S C -0.637 174.014 174.600 0.086 0.000 1.148 327 S CA -0.961 57.272 58.200 0.055 0.000 0.868 327 S CB 2.133 65.359 63.200 0.042 0.000 1.115 327 S HN 0.160 nan 8.310 nan 0.000 0.461 328 N N 1.463 120.231 118.700 0.115 0.000 2.417 328 N HA 0.688 5.428 4.740 0.000 0.000 0.300 328 N C -0.857 174.712 175.510 0.099 0.000 1.102 328 N CA -0.517 52.605 53.050 0.120 0.000 0.886 328 N CB 1.979 40.567 38.487 0.167 0.000 1.203 328 N HN 0.713 nan 8.380 nan 0.000 0.496 329 S N -0.818 114.919 115.700 0.061 0.000 2.595 329 S HA 0.737 5.208 4.470 0.000 0.000 0.281 329 S C -0.695 173.896 174.600 -0.015 0.000 1.117 329 S CA -0.779 57.444 58.200 0.039 0.000 0.873 329 S CB 1.667 64.882 63.200 0.025 0.000 1.108 329 S HN 0.562 nan 8.310 nan 0.000 0.477 330 S N 0.329 116.026 115.700 -0.004 0.000 2.569 330 S HA 0.791 5.261 4.470 0.000 0.000 0.280 330 S C -0.831 173.763 174.600 -0.010 0.000 1.111 330 S CA -0.754 57.420 58.200 -0.044 0.000 0.887 330 S CB 1.506 64.703 63.200 -0.006 0.000 1.095 330 S HN 0.765 nan 8.310 nan 0.000 0.476 331 T N 1.817 116.361 114.554 -0.017 0.000 2.824 331 T HA 0.594 4.944 4.350 0.000 0.000 0.280 331 T C -0.586 174.117 174.700 0.006 0.000 0.995 331 T CA -0.485 61.612 62.100 -0.005 0.000 1.009 331 T CB 1.246 70.108 68.868 -0.010 0.000 0.955 331 T HN 0.586 nan 8.240 nan 0.000 0.452 332 V N 2.637 122.558 119.914 0.011 0.000 2.427 332 V HA 0.728 4.848 4.120 0.000 0.000 0.286 332 V C 0.157 176.262 176.094 0.019 0.000 1.034 332 V CA -0.895 61.416 62.300 0.019 0.000 0.893 332 V CB 1.328 33.164 31.823 0.021 0.000 0.982 332 V HN 1.053 nan 8.190 nan 0.000 0.452 333 A N 6.385 129.222 122.820 0.028 0.000 2.287 333 A HA 0.800 5.120 4.320 0.000 0.000 0.317 333 A C -0.515 177.109 177.584 0.066 0.000 1.220 333 A CA -0.522 51.536 52.037 0.035 0.000 0.835 333 A CB 0.403 19.419 19.000 0.027 0.000 1.180 333 A HN 0.778 nan 8.150 nan 0.000 0.500 334 I N 1.770 122.396 120.570 0.093 0.000 2.396 334 I HA 0.132 4.302 4.170 0.000 0.000 0.292 334 I C 0.039 176.289 176.117 0.220 0.000 0.999 334 I CA -0.604 60.789 61.300 0.155 0.000 1.310 334 I CB 1.298 39.433 38.000 0.225 0.000 1.404 334 I HN 0.652 nan 8.210 nan 0.000 0.496 335 D N 5.588 126.114 120.400 0.210 0.000 2.450 335 D HA -0.083 4.557 4.640 0.000 0.000 0.247 335 D C 0.985 177.494 176.300 0.348 0.000 1.162 335 D CA 0.345 54.485 54.000 0.233 0.000 0.879 335 D CB 0.558 41.438 40.800 0.133 0.000 1.163 335 D HN 0.528 nan 8.370 nan 0.000 0.472 336 H N 1.325 120.506 119.070 0.186 0.000 2.594 336 H HA 0.283 4.840 4.556 0.000 0.000 0.279 336 H C 0.152 175.605 175.328 0.209 0.000 1.042 336 H CA -0.562 55.615 56.048 0.215 0.000 1.177 336 H CB -0.345 29.486 29.762 0.114 0.000 1.524 336 H HN 0.071 nan 8.280 nan 0.000 0.537 337 S N 0.746 116.344 115.700 -0.169 0.000 2.634 337 S HA 0.226 4.696 4.470 0.000 0.000 0.254 337 S C 0.821 175.430 174.600 0.016 0.000 1.299 337 S CA -0.598 57.508 58.200 -0.157 0.000 0.974 337 S CB 0.784 63.929 63.200 -0.092 0.000 1.001 337 S HN 0.235 nan 8.310 nan 0.000 0.584 338 L N 0.828 122.070 121.223 0.032 0.000 2.456 338 L HA 0.379 4.719 4.340 0.000 0.000 0.257 338 L C 0.413 177.346 176.870 0.104 0.000 1.162 338 L CA -0.184 54.708 54.840 0.086 0.000 0.808 338 L CB 1.047 43.185 42.059 0.131 0.000 1.136 338 L HN 0.529 nan 8.230 nan 0.000 0.466 346 W N 1.821 123.204 121.300 0.139 0.000 2.360 346 W HA 0.126 4.786 4.660 0.000 0.000 0.323 346 W C 2.700 179.337 176.519 0.197 0.000 1.181 346 W CA 1.590 59.050 57.345 0.191 0.000 1.261 346 W CB -1.452 28.156 29.460 0.246 0.000 1.195 346 W HN 0.918 nan 8.180 nan 0.000 0.454 347 A N 0.042 123.172 122.820 0.517 0.000 1.958 347 A HA -0.322 3.998 4.320 0.000 0.000 0.221 347 A C 1.988 179.651 177.584 0.131 0.000 1.178 347 A CA 2.438 54.596 52.037 0.201 0.000 0.642 347 A CB -1.062 18.043 19.000 0.175 0.000 0.816 347 A HN 0.512 nan 8.150 nan 0.000 0.453 348 E N -0.947 119.354 120.200 0.169 0.000 2.017 348 E HA -0.176 4.174 4.350 0.000 0.000 0.193 348 E C 1.978 178.637 176.600 0.099 0.000 0.997 348 E CA 1.775 58.246 56.400 0.120 0.000 0.804 348 E CB -0.276 29.497 29.700 0.122 0.000 0.757 348 E HN 0.527 nan 8.360 nan 0.000 0.448 349 T N 0.834 115.463 114.554 0.124 0.000 2.849 349 T HA -0.151 4.199 4.350 0.000 0.000 0.270 349 T C 1.650 176.381 174.700 0.052 0.000 1.066 349 T CA 1.529 63.680 62.100 0.085 0.000 1.130 349 T CB -0.117 68.807 68.868 0.093 0.000 0.864 349 T HN 0.258 nan 8.240 nan 0.000 0.481 350 M N 0.128 119.761 119.600 0.055 0.000 2.509 350 M HA 0.252 4.733 4.480 0.000 0.000 0.250 350 M C 1.376 177.671 176.300 -0.009 0.000 1.132 350 M CA 0.107 55.412 55.300 0.007 0.000 1.080 350 M CB 0.240 32.826 32.600 -0.024 0.000 1.408 350 M HN 0.313 nan 8.290 nan 0.000 0.484 351 G N 2.858 111.666 108.800 0.013 0.000 2.370 351 G HA2 -0.229 3.732 3.960 0.000 0.000 0.293 351 G HA3 -0.229 3.732 3.960 0.000 0.000 0.293 351 G C -0.406 174.490 174.900 -0.006 0.000 0.992 351 G CA -0.152 44.955 45.100 0.011 0.000 1.247 351 G HN 0.434 nan 8.290 nan 0.000 0.505 352 L N 1.045 122.263 121.223 -0.009 0.000 2.259 352 L HA 0.291 4.631 4.340 0.000 0.000 0.288 352 L C 0.265 177.183 176.870 0.081 0.000 1.051 352 L CA -1.093 53.742 54.840 -0.008 0.000 0.824 352 L CB 0.613 42.585 42.059 -0.144 0.000 1.206 352 L HN 0.168 nan 8.230 nan 0.000 0.429 353 N N 0.976 119.682 118.700 0.011 0.000 2.467 353 N HA 0.124 4.864 4.740 0.000 0.000 0.262 353 N C 1.260 176.635 175.510 -0.226 0.000 1.234 353 N CA -0.225 52.783 53.050 -0.069 0.000 0.952 353 N CB 0.788 39.235 38.487 -0.067 0.000 1.158 353 N HN 0.385 nan 8.380 nan 0.000 0.463 354 T N 0.094 114.352 114.554 -0.494 0.000 2.822 354 T HA -0.162 4.189 4.350 0.000 0.000 0.270 354 T C 1.293 175.739 174.700 -0.423 0.000 1.064 354 T CA 1.639 63.184 62.100 -0.925 0.000 1.131 354 T CB -0.144 68.344 68.868 -0.634 0.000 0.858 354 T HN 0.636 nan 8.240 nan 0.000 0.483 355 A N 1.751 124.449 122.820 -0.205 0.000 2.307 355 A HA 0.174 4.495 4.320 0.000 0.000 0.218 355 A C 1.085 178.650 177.584 -0.032 0.000 1.228 355 A CA -0.290 51.694 52.037 -0.089 0.000 0.857 355 A CB -0.171 18.788 19.000 -0.069 0.000 0.897 355 A HN 0.601 nan 8.150 nan 0.000 0.495 356 D N -0.529 119.862 120.400 -0.015 0.000 2.325 356 D HA 0.260 4.900 4.640 0.000 0.000 0.262 356 D C -0.016 176.311 176.300 0.046 0.000 1.263 356 D CA 0.497 54.507 54.000 0.018 0.000 1.020 356 D CB 0.302 41.115 40.800 0.022 0.000 1.117 356 D HN -0.016 nan 8.370 nan 0.000 0.545 357 T N -1.939 112.633 114.554 0.031 0.000 3.579 357 T HA 0.538 4.888 4.350 0.000 0.000 0.360 357 T C -1.552 173.162 174.700 0.025 0.000 1.285 357 T CA -0.437 61.689 62.100 0.044 0.000 1.127 357 T CB 0.455 69.349 68.868 0.043 0.000 1.244 357 T HN 0.703 nan 8.240 nan 0.000 0.476 358 A N 4.365 127.212 122.820 0.045 0.000 2.327 358 A HA 0.812 5.133 4.320 0.000 0.000 0.283 358 A C 0.269 177.905 177.584 0.086 0.000 1.127 358 A CA -0.707 51.367 52.037 0.061 0.000 0.810 358 A CB 0.682 19.787 19.000 0.175 0.000 1.066 358 A HN 0.882 nan 8.150 nan 0.000 0.492 359 R N 2.084 122.627 120.500 0.070 0.000 2.540 359 R HA 0.730 5.070 4.340 0.000 0.000 0.287 359 R C -1.581 174.760 176.300 0.067 0.000 0.980 359 R CA -0.511 55.625 56.100 0.060 0.000 0.966 359 R CB 0.912 31.235 30.300 0.039 0.000 1.106 359 R HN 0.749 nan 8.270 nan 0.000 0.480 360 L N 3.127 124.383 121.223 0.055 0.000 2.381 360 L HA 0.548 4.888 4.340 0.000 0.000 0.268 360 L C -1.334 175.550 176.870 0.024 0.000 0.997 360 L CA -0.711 54.155 54.840 0.043 0.000 0.818 360 L CB 2.106 44.194 42.059 0.048 0.000 1.310 360 L HN 0.739 nan 8.230 nan 0.000 0.416 361 N N 2.226 120.932 118.700 0.010 0.000 2.591 361 N HA 0.875 5.615 4.740 0.000 0.000 0.263 361 N C -1.969 173.536 175.510 -0.009 0.000 1.308 361 N CA -0.063 52.988 53.050 0.002 0.000 0.837 361 N CB 2.692 41.180 38.487 0.001 0.000 1.548 361 N HN 0.832 nan 8.380 nan 0.000 0.493 362 A N 1.082 123.895 122.820 -0.011 0.000 2.601 362 A HA 0.549 4.869 4.320 0.000 0.000 0.291 362 A C -1.679 175.891 177.584 -0.023 0.000 1.075 362 A CA -0.783 51.243 52.037 -0.019 0.000 0.671 362 A CB 0.868 19.858 19.000 -0.017 0.000 1.277 362 A HN 0.698 nan 8.150 nan 0.000 0.417 363 N N 0.160 118.843 118.700 -0.029 0.000 2.408 363 N HA 0.681 5.421 4.740 0.000 0.000 0.280 363 N C -0.512 174.970 175.510 -0.046 0.000 1.002 363 N CA -0.462 52.566 53.050 -0.036 0.000 0.907 363 N CB 1.891 40.355 38.487 -0.038 0.000 1.161 363 N HN 0.741 nan 8.380 nan 0.000 0.488 364 I N -1.753 118.780 120.570 -0.062 0.000 3.042 364 I HA 0.663 4.833 4.170 0.000 0.000 0.310 364 I C -1.065 174.991 176.117 -0.102 0.000 1.117 364 I CA -1.065 60.178 61.300 -0.096 0.000 1.003 364 I CB 2.270 40.174 38.000 -0.159 0.000 1.228 364 I HN 0.312 nan 8.210 nan 0.000 0.443 365 R N 2.336 122.772 120.500 -0.106 0.000 2.673 365 R HA 0.486 4.826 4.340 0.000 0.000 0.281 365 R C -1.913 174.325 176.300 -0.103 0.000 0.991 365 R CA -0.801 55.285 56.100 -0.023 0.000 0.896 365 R CB 2.313 32.682 30.300 0.115 0.000 1.201 365 R HN 0.560 nan 8.270 nan 0.000 0.457 366 Y N 0.762 121.102 120.300 0.067 0.000 2.304 366 Y HA 0.358 4.908 4.550 0.000 0.000 0.328 366 Y C 0.358 176.168 175.900 -0.151 0.000 1.123 366 Y CA -0.426 57.656 58.100 -0.030 0.000 1.218 366 Y CB 1.566 40.047 38.460 0.035 0.000 1.207 366 Y HN 0.183 nan 8.280 nan 0.000 0.495 367 V N 4.514 124.254 119.914 -0.290 0.000 2.531 367 V HA 0.469 4.589 4.120 0.000 0.000 0.301 367 V C -1.226 174.612 176.094 -0.427 0.000 1.034 367 V CA -0.723 61.255 62.300 -0.536 0.000 0.865 367 V CB 1.607 32.871 31.823 -0.930 0.000 0.995 367 V HN 0.828 nan 8.190 nan 0.000 0.424 368 N N 3.919 122.419 118.700 -0.334 0.000 2.439 368 N HA 0.352 5.092 4.740 0.000 0.000 0.249 368 N C 0.541 175.911 175.510 -0.233 0.000 1.003 368 N CA 0.304 53.187 53.050 -0.279 0.000 0.942 368 N CB 1.548 39.863 38.487 -0.287 0.000 1.115 368 N HN 0.871 nan 8.380 nan 0.000 0.505 369 T N -0.075 114.378 114.554 -0.169 0.000 3.214 369 T HA 0.384 4.734 4.350 0.000 0.000 0.264 369 T C 0.913 175.516 174.700 -0.162 0.000 1.012 369 T CA -0.516 61.512 62.100 -0.120 0.000 0.901 369 T CB 0.001 68.853 68.868 -0.025 0.000 1.070 369 T HN 0.311 nan 8.240 nan 0.000 0.561 370 G N 1.434 110.086 108.800 -0.246 0.000 2.574 370 G HA2 0.462 4.422 3.960 0.000 0.000 0.248 370 G HA3 0.462 4.422 3.960 0.000 0.000 0.248 370 G C 0.704 175.424 174.900 -0.300 0.000 1.422 370 G CA 0.049 44.929 45.100 -0.366 0.000 1.051 370 G HN 0.362 nan 8.290 nan 0.000 0.560 371 T N -3.299 111.055 114.554 -0.333 0.000 3.043 371 T HA 0.624 4.974 4.350 0.000 0.000 0.272 371 T C 0.306 174.953 174.700 -0.089 0.000 0.990 371 T CA 0.596 62.586 62.100 -0.183 0.000 0.897 371 T CB 0.457 69.237 68.868 -0.147 0.000 1.111 371 T HN 1.020 nan 8.240 nan 0.000 0.529 372 A N 2.262 125.018 122.820 -0.107 0.000 2.498 372 A HA 0.886 5.206 4.320 0.000 0.000 0.298 372 A C -3.079 174.472 177.584 -0.055 0.000 1.075 372 A CA -2.062 50.010 52.037 0.058 0.000 0.714 372 A CB 1.827 21.042 19.000 0.358 0.000 1.299 372 A HN 0.094 nan 8.150 nan 0.000 0.407 373 P HA 0.612 nan 4.420 nan 0.000 0.279 373 P C -0.811 176.435 177.300 -0.089 0.000 1.276 373 P CA -0.341 62.702 63.100 -0.094 0.000 0.801 373 P CB 1.110 32.753 31.700 -0.095 0.000 1.127 374 I N 0.061 120.436 120.570 -0.325 0.000 2.608 374 I HA 0.352 4.522 4.170 0.000 0.000 0.295 374 I C -0.840 175.043 176.117 -0.390 0.000 1.049 374 I CA -0.916 60.257 61.300 -0.211 0.000 1.063 374 I CB 1.815 39.626 38.000 -0.315 0.000 1.248 374 I HN 0.284 nan 8.210 nan 0.000 0.424 375 Y N 4.801 125.135 120.300 0.057 0.000 2.361 375 Y HA 0.310 4.860 4.550 0.000 0.000 0.337 375 Y C 0.602 176.497 175.900 -0.008 0.000 0.965 375 Y CA -0.788 57.322 58.100 0.016 0.000 1.091 375 Y CB 1.348 39.843 38.460 0.058 0.000 1.182 375 Y HN 0.600 nan 8.280 nan 0.000 0.450 376 N N -0.036 118.701 118.700 0.061 0.000 2.815 376 N HA -0.168 4.572 4.740 0.000 0.000 0.247 376 N C -1.044 174.459 175.510 -0.012 0.000 1.030 376 N CA 1.010 54.073 53.050 0.022 0.000 0.881 376 N CB -1.215 37.315 38.487 0.072 0.000 1.134 376 N HN 0.283 nan 8.380 nan 0.000 0.582 377 V N 0.449 120.339 119.914 -0.040 0.000 2.971 377 V HA 0.624 4.745 4.120 0.000 0.000 0.309 377 V C -0.129 175.889 176.094 -0.126 0.000 1.130 377 V CA -0.793 61.485 62.300 -0.036 0.000 0.964 377 V CB 2.928 34.788 31.823 0.060 0.000 1.029 377 V HN 0.061 nan 8.190 nan 0.000 0.427 378 L N 3.945 125.084 121.223 -0.140 0.000 2.381 378 L HA 0.617 4.957 4.340 0.000 0.000 0.268 378 L C -2.618 174.210 176.870 -0.071 0.000 0.997 378 L CA -1.783 52.906 54.840 -0.252 0.000 0.818 378 L CB 2.889 44.624 42.059 -0.540 0.000 1.310 378 L HN 0.441 nan 8.230 nan 0.000 0.416 379 P HA 0.158 nan 4.420 nan 0.000 0.274 379 P C -0.707 176.683 177.300 0.151 0.000 1.231 379 P CA -0.315 62.875 63.100 0.150 0.000 0.790 379 P CB 0.560 32.430 31.700 0.284 0.000 0.951 380 T N 1.996 116.621 114.554 0.118 0.000 2.869 380 T HA 0.363 4.713 4.350 0.000 0.000 0.295 380 T C 0.019 174.797 174.700 0.131 0.000 0.987 380 T CA 0.104 62.273 62.100 0.116 0.000 1.109 380 T CB -0.073 68.840 68.868 0.074 0.000 0.932 380 T HN 0.299 nan 8.240 nan 0.000 0.518 381 T N 2.674 117.310 114.554 0.136 0.000 2.841 381 T HA 0.466 4.816 4.350 0.000 0.000 0.283 381 T C -0.253 174.493 174.700 0.076 0.000 1.000 381 T CA -0.738 61.430 62.100 0.114 0.000 0.977 381 T CB 1.402 70.342 68.868 0.119 0.000 0.979 381 T HN 0.422 nan 8.240 nan 0.000 0.446 382 S N 2.469 118.205 115.700 0.061 0.000 2.437 382 S HA 0.446 4.916 4.470 0.000 0.000 0.305 382 S C -0.508 174.114 174.600 0.037 0.000 1.109 382 S CA -0.713 57.514 58.200 0.046 0.000 1.099 382 S CB 0.719 63.942 63.200 0.039 0.000 1.004 382 S HN 0.550 nan 8.310 nan 0.000 0.475 383 L N 5.968 127.210 121.223 0.032 0.000 2.295 383 L HA 0.468 4.808 4.340 0.000 0.000 0.288 383 L C -0.864 176.020 176.870 0.023 0.000 1.079 383 L CA 0.047 54.902 54.840 0.025 0.000 0.830 383 L CB 0.169 42.241 42.059 0.023 0.000 1.200 383 L HN 0.413 nan 8.230 nan 0.000 0.438 384 V N 6.130 126.055 119.914 0.019 0.000 2.513 384 V HA 0.476 4.596 4.120 0.000 0.000 0.299 384 V C -0.331 175.769 176.094 0.009 0.000 1.035 384 V CA -0.756 61.553 62.300 0.015 0.000 0.889 384 V CB 1.726 33.557 31.823 0.014 0.000 0.988 384 V HN 0.643 nan 8.190 nan 0.000 0.440 385 L N 4.564 125.792 121.223 0.008 0.000 2.334 385 L HA 0.962 5.302 4.340 0.000 0.000 0.276 385 L C 0.627 177.496 176.870 -0.002 0.000 1.014 385 L CA 1.396 56.236 54.840 0.001 0.000 0.815 385 L CB 1.067 43.128 42.059 0.003 0.000 1.268 385 L HN 0.981 nan 8.230 nan 0.000 0.428 386 G N 4.332 113.125 108.800 -0.011 0.000 2.556 386 G HA2 -0.344 3.616 3.960 0.000 0.000 0.283 386 G HA3 -0.344 3.616 3.960 0.000 0.000 0.283 386 G C 0.708 175.602 174.900 -0.009 0.000 1.177 386 G CA 0.547 45.640 45.100 -0.013 0.000 0.978 386 G HN 0.740 nan 8.290 nan 0.000 0.554 387 K N 1.370 121.766 120.400 -0.006 0.000 2.202 387 K HA 0.086 4.406 4.320 0.000 0.000 0.201 387 K C 1.150 177.750 176.600 -0.000 0.000 1.051 387 K CA 1.151 57.435 56.287 -0.005 0.000 0.977 387 K CB 0.065 32.561 32.500 -0.006 0.000 0.792 387 K HN 0.648 nan 8.250 nan 0.000 0.469 388 N N -0.227 118.475 118.700 0.003 0.000 2.393 388 N HA -0.045 4.695 4.740 0.000 0.000 0.256 388 N C -1.123 174.393 175.510 0.011 0.000 1.449 388 N CA -0.176 52.878 53.050 0.007 0.000 0.887 388 N CB -0.198 38.294 38.487 0.007 0.000 1.374 388 N HN -0.065 nan 8.380 nan 0.000 0.503 389 Q N 1.164 120.971 119.800 0.012 0.000 2.681 389 Q HA 0.208 4.548 4.340 0.000 0.000 0.222 389 Q C -0.512 175.499 176.000 0.019 0.000 1.258 389 Q CA -0.045 55.768 55.803 0.016 0.000 1.014 389 Q CB 0.235 28.983 28.738 0.017 0.000 1.384 389 Q HN 0.142 nan 8.270 nan 0.000 0.570 390 T N 3.246 117.813 114.554 0.021 0.000 2.754 390 T HA 0.054 4.404 4.350 0.000 0.000 0.282 390 T C 1.441 176.157 174.700 0.027 0.000 0.923 390 T CA 0.154 62.268 62.100 0.024 0.000 1.164 390 T CB 0.272 69.154 68.868 0.024 0.000 0.873 390 T HN 0.462 nan 8.240 nan 0.000 0.537 391 L N 1.735 122.975 121.223 0.028 0.000 2.068 391 L HA 0.266 4.607 4.340 0.000 0.000 0.204 391 L C 1.392 178.283 176.870 0.034 0.000 1.076 391 L CA 0.647 55.507 54.840 0.033 0.000 0.753 391 L CB -0.223 41.856 42.059 0.033 0.000 0.910 391 L HN 0.671 nan 8.230 nan 0.000 0.439 392 A N -1.353 121.487 122.820 0.033 0.000 2.594 392 A HA 0.665 4.985 4.320 0.000 0.000 0.291 392 A C -0.910 176.696 177.584 0.037 0.000 1.105 392 A CA -0.345 51.713 52.037 0.035 0.000 0.694 392 A CB 1.517 20.538 19.000 0.034 0.000 1.291 392 A HN -0.075 nan 8.150 nan 0.000 0.410 393 T N 1.682 116.260 114.554 0.041 0.000 2.833 393 T HA 0.505 4.855 4.350 0.000 0.000 0.297 393 T C -0.557 174.177 174.700 0.056 0.000 1.015 393 T CA 0.082 62.210 62.100 0.047 0.000 0.963 393 T CB 0.083 68.977 68.868 0.043 0.000 0.955 393 T HN 0.414 nan 8.240 nan 0.000 0.449 394 I N 4.070 124.682 120.570 0.070 0.000 2.297 394 I HA 0.380 4.550 4.170 0.000 0.000 0.291 394 I C 0.471 176.661 176.117 0.121 0.000 1.033 394 I CA -0.521 60.833 61.300 0.091 0.000 1.253 394 I CB 0.678 38.733 38.000 0.092 0.000 1.396 394 I HN 0.297 nan 8.210 nan 0.000 0.476 395 K N 4.158 124.620 120.400 0.104 0.000 2.238 395 K HA 0.797 5.117 4.320 0.000 0.000 0.239 395 K C -0.412 176.250 176.600 0.103 0.000 0.987 395 K CA -0.870 55.476 56.287 0.098 0.000 0.857 395 K CB 2.076 34.614 32.500 0.064 0.000 1.154 395 K HN 0.626 nan 8.250 nan 0.000 0.439 396 A N 1.711 124.574 122.820 0.071 0.000 2.354 396 A HA 0.252 4.573 4.320 0.000 0.000 0.269 396 A C -0.345 177.266 177.584 0.044 0.000 1.109 396 A CA -0.300 51.770 52.037 0.054 0.000 0.800 396 A CB 0.257 19.248 19.000 -0.016 0.000 1.045 396 A HN 0.606 nan 8.150 nan 0.000 0.489 397 K N 0.565 120.995 120.400 0.049 0.000 2.120 397 K HA 0.291 4.611 4.320 0.000 0.000 0.245 397 K C 0.151 176.767 176.600 0.027 0.000 1.024 397 K CA 0.177 56.484 56.287 0.033 0.000 0.906 397 K CB 0.345 32.860 32.500 0.025 0.000 1.051 397 K HN 0.852 nan 8.250 nan 0.000 0.491 398 E N 0.167 120.379 120.200 0.020 0.000 3.912 398 E HA -0.380 3.970 4.350 0.000 0.000 0.335 398 E C -0.031 176.581 176.600 0.019 0.000 0.654 398 E CA 0.983 57.395 56.400 0.019 0.000 1.177 398 E CB -0.902 28.811 29.700 0.023 0.000 1.650 398 E HN 0.807 nan 8.360 nan 0.000 0.430 399 N N -1.161 117.550 118.700 0.018 0.000 2.887 399 N HA -0.239 4.501 4.740 0.000 0.000 0.219 399 N C -0.218 175.299 175.510 0.012 0.000 0.855 399 N CA 2.331 55.390 53.050 0.016 0.000 1.164 399 N CB -0.848 37.650 38.487 0.018 0.000 0.969 399 N HN 0.575 nan 8.380 nan 0.000 0.610 400 Q N 0.067 119.875 119.800 0.013 0.000 2.878 400 Q HA 0.316 4.656 4.340 0.000 0.000 0.232 400 Q C 0.393 176.401 176.000 0.013 0.000 0.893 400 Q CA -0.440 55.370 55.803 0.011 0.000 0.742 400 Q CB 1.168 29.917 28.738 0.018 0.000 1.354 400 Q HN -0.015 nan 8.270 nan 0.000 0.466 401 L N -0.227 120.997 121.223 0.002 0.000 2.376 401 L HA 0.001 4.341 4.340 0.000 0.000 0.219 401 L C 0.506 177.390 176.870 0.023 0.000 1.133 401 L CA 0.880 55.734 54.840 0.022 0.000 0.816 401 L CB -1.028 41.046 42.059 0.025 0.000 0.933 401 L HN 0.664 nan 8.230 nan 0.000 0.449 402 S N 0.484 116.189 115.700 0.009 0.000 3.783 402 S HA -0.169 4.301 4.470 0.000 0.000 0.360 402 S C 0.454 175.069 174.600 0.025 0.000 1.006 402 S CA 0.828 59.045 58.200 0.027 0.000 1.115 402 S CB -1.144 62.078 63.200 0.037 0.000 0.893 402 S HN 0.729 nan 8.310 nan 0.000 0.475 403 Q N 0.058 119.836 119.800 -0.036 0.000 3.017 403 Q HA 0.897 5.237 4.340 0.000 0.000 0.299 403 Q C -0.177 175.732 176.000 -0.151 0.000 1.046 403 Q CA -1.027 54.731 55.803 -0.075 0.000 0.821 403 Q CB 1.080 29.735 28.738 -0.139 0.000 1.481 403 Q HN 0.469 nan 8.270 nan 0.000 0.494 404 I N 0.384 120.828 120.570 -0.210 0.000 2.619 404 I HA 0.474 4.644 4.170 0.000 0.000 0.292 404 I C -1.856 174.066 176.117 -0.325 0.000 1.100 404 I CA -1.409 59.684 61.300 -0.344 0.000 1.043 404 I CB 1.936 39.746 38.000 -0.316 0.000 1.239 404 I HN 0.608 nan 8.210 nan 0.000 0.420 405 L N 8.195 129.181 121.223 -0.395 0.000 2.356 405 L HA 0.667 5.007 4.340 0.000 0.000 0.264 405 L C -0.025 176.682 176.870 -0.272 0.000 1.029 405 L CA -0.162 54.511 54.840 -0.278 0.000 0.897 405 L CB 0.677 42.557 42.059 -0.298 0.000 1.256 405 L HN 0.663 nan 8.230 nan 0.000 0.444 406 A N 5.714 128.415 122.820 -0.198 0.000 2.332 406 A HA 0.685 5.005 4.320 0.000 0.000 0.258 406 A C -2.374 175.119 177.584 -0.151 0.000 1.087 406 A CA -1.171 50.767 52.037 -0.165 0.000 0.802 406 A CB -0.457 18.484 19.000 -0.098 0.000 1.042 406 A HN 0.605 nan 8.150 nan 0.000 0.489 407 P HA 0.048 nan 4.420 nan 0.000 0.265 407 P C 0.271 177.503 177.300 -0.112 0.000 1.187 407 P CA 0.839 63.852 63.100 -0.144 0.000 0.766 407 P CB 0.246 31.873 31.700 -0.122 0.000 0.820 408 N N 0.220 118.843 118.700 -0.127 0.000 2.878 408 N HA -0.167 4.573 4.740 0.000 0.000 0.247 408 N C -0.685 174.774 175.510 -0.085 0.000 1.021 408 N CA 1.003 53.997 53.050 -0.095 0.000 0.873 408 N CB -1.497 36.964 38.487 -0.044 0.000 1.128 408 N HN 0.409 nan 8.380 nan 0.000 0.571 409 N N -0.643 117.986 118.700 -0.118 0.000 2.381 409 N HA 0.433 5.174 4.740 0.000 0.000 0.294 409 N C -0.762 174.675 175.510 -0.122 0.000 1.216 409 N CA -0.226 52.798 53.050 -0.043 0.000 0.803 409 N CB 0.517 39.004 38.487 0.000 0.000 1.372 409 N HN 0.087 nan 8.380 nan 0.000 0.500 410 Y N -0.135 120.167 120.300 0.003 0.000 2.453 410 Y HA 0.423 4.974 4.550 0.000 0.000 0.326 410 Y C -0.571 175.390 175.900 0.102 0.000 1.186 410 Y CA -0.581 57.532 58.100 0.021 0.000 1.200 410 Y CB 1.338 39.794 38.460 -0.007 0.000 1.247 410 Y HN 0.424 nan 8.280 nan 0.000 0.482 411 Y N 3.587 123.982 120.300 0.159 0.000 2.354 411 Y HA 0.501 5.051 4.550 0.000 0.000 0.330 411 Y C -3.023 172.979 175.900 0.171 0.000 1.011 411 Y CA -2.928 55.243 58.100 0.120 0.000 1.099 411 Y CB 1.753 40.243 38.460 0.051 0.000 1.179 411 Y HN 0.341 nan 8.280 nan 0.000 0.442 412 P HA 0.173 nan 4.420 nan 0.000 0.274 412 P C -0.726 176.514 177.300 -0.099 0.000 1.237 412 P CA -0.191 62.603 63.100 -0.511 0.000 0.793 412 P CB 0.737 32.161 31.700 -0.461 0.000 0.977 413 S N 1.542 117.232 115.700 -0.017 0.000 2.560 413 S HA -0.005 4.465 4.470 0.000 0.000 0.276 413 S C 1.080 175.655 174.600 -0.041 0.000 1.350 413 S CA -0.231 57.986 58.200 0.029 0.000 1.024 413 S CB 0.156 63.377 63.200 0.035 0.000 0.864 413 S HN 0.305 nan 8.310 nan 0.000 0.536 414 K N 1.758 122.116 120.400 -0.070 0.000 2.360 414 K HA -0.102 4.218 4.320 0.000 0.000 0.201 414 K C 1.347 177.891 176.600 -0.094 0.000 1.046 414 K CA 1.065 57.266 56.287 -0.143 0.000 0.945 414 K CB -0.701 31.677 32.500 -0.204 0.000 0.750 414 K HN 0.872 nan 8.250 nan 0.000 0.464 415 N N 0.554 119.218 118.700 -0.059 0.000 2.398 415 N HA -0.026 4.714 4.740 0.000 0.000 0.188 415 N C 0.471 175.954 175.510 -0.046 0.000 1.122 415 N CA 0.120 53.142 53.050 -0.045 0.000 0.866 415 N CB 0.027 38.497 38.487 -0.027 0.000 0.970 415 N HN 0.091 nan 8.380 nan 0.000 0.462 416 L N -0.071 121.117 121.223 -0.059 0.000 2.286 416 L HA 0.674 5.015 4.340 0.000 0.000 0.265 416 L C 0.217 177.042 176.870 -0.076 0.000 1.012 416 L CA -1.569 53.233 54.840 -0.063 0.000 0.818 416 L CB 1.437 43.452 42.059 -0.074 0.000 1.337 416 L HN -0.069 nan 8.230 nan 0.000 0.438 417 A N 1.268 124.046 122.820 -0.070 0.000 2.477 417 A HA 0.469 4.790 4.320 0.000 0.000 0.246 417 A C -2.317 175.214 177.584 -0.089 0.000 1.078 417 A CA -0.789 51.207 52.037 -0.069 0.000 0.770 417 A CB -0.645 18.323 19.000 -0.054 0.000 1.011 417 A HN 0.386 nan 8.150 nan 0.000 0.494 418 P HA 0.273 nan 4.420 nan 0.000 0.274 418 P C -0.498 176.759 177.300 -0.071 0.000 1.260 418 P CA -0.254 62.797 63.100 -0.082 0.000 0.793 418 P CB 0.387 32.047 31.700 -0.066 0.000 1.048 419 I N 0.200 120.736 120.570 -0.056 0.000 2.365 419 I HA 0.398 4.568 4.170 0.000 0.000 0.291 419 I C 0.370 176.477 176.117 -0.016 0.000 1.004 419 I CA -0.545 60.743 61.300 -0.020 0.000 1.311 419 I CB 0.963 38.990 38.000 0.045 0.000 1.401 419 I HN 0.280 nan 8.210 nan 0.000 0.491 420 A N 7.618 130.432 122.820 -0.010 0.000 2.305 420 A HA 0.659 4.979 4.320 0.000 0.000 0.322 420 A C -0.373 177.212 177.584 0.001 0.000 1.187 420 A CA -0.649 51.381 52.037 -0.011 0.000 0.825 420 A CB 0.622 19.613 19.000 -0.016 0.000 1.164 420 A HN 0.703 nan 8.150 nan 0.000 0.498 421 L N 2.901 124.125 121.223 0.001 0.000 2.433 421 L HA 0.141 4.482 4.340 0.000 0.000 0.275 421 L C -0.285 176.590 176.870 0.007 0.000 1.128 421 L CA -0.256 54.590 54.840 0.010 0.000 0.875 421 L CB -0.397 41.668 42.059 0.010 0.000 1.171 421 L HN 0.802 nan 8.230 nan 0.000 0.463 422 N N 1.782 120.486 118.700 0.006 0.000 2.522 422 N HA -0.143 4.598 4.740 0.000 0.000 0.281 422 N C -0.196 175.307 175.510 -0.011 0.000 1.267 422 N CA 0.884 53.933 53.050 -0.002 0.000 0.675 422 N CB -0.539 37.955 38.487 0.010 0.000 0.890 422 N HN 0.836 nan 8.380 nan 0.000 0.542 423 A N 0.962 123.765 122.820 -0.029 0.000 2.425 423 A HA 0.127 4.447 4.320 0.000 0.000 0.242 423 A C 1.493 179.057 177.584 -0.034 0.000 1.077 423 A CA 0.436 52.452 52.037 -0.034 0.000 0.781 423 A CB 0.475 19.447 19.000 -0.048 0.000 1.020 423 A HN 0.642 nan 8.150 nan 0.000 0.494 424 Q N 0.136 119.925 119.800 -0.018 0.000 2.002 424 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 424 Q C 1.191 177.192 176.000 0.002 0.000 0.988 424 Q CA 2.345 58.150 55.803 0.002 0.000 0.843 424 Q CB -0.255 28.487 28.738 0.007 0.000 0.908 424 Q HN 0.895 nan 8.270 nan 0.000 0.420 425 D N 0.689 121.075 120.400 -0.024 0.000 2.221 425 D HA -0.132 4.508 4.640 0.000 0.000 0.204 425 D C -0.103 176.081 176.300 -0.194 0.000 0.982 425 D CA 0.859 54.837 54.000 -0.035 0.000 0.857 425 D CB -0.264 40.512 40.800 -0.040 0.000 0.934 425 D HN 0.255 nan 8.370 nan 0.000 0.475 426 D N -2.172 118.065 120.400 -0.271 0.000 2.264 426 D HA 0.148 4.788 4.640 0.000 0.000 0.249 426 D C 0.317 176.382 176.300 -0.392 0.000 1.070 426 D CA -0.326 53.341 54.000 -0.555 0.000 0.912 426 D CB 0.494 41.102 40.800 -0.321 0.000 1.193 426 D HN 0.091 nan 8.370 nan 0.000 0.427 427 F N 0.017 119.976 119.950 0.016 0.000 2.784 427 F HA 0.259 4.786 4.527 0.000 0.000 0.316 427 F C 2.064 177.874 175.800 0.016 0.000 1.026 427 F CA -0.482 57.527 58.000 0.014 0.000 1.188 427 F CB -0.541 38.466 39.000 0.012 0.000 0.999 427 F HN 0.318 nan 8.300 nan 0.000 0.605 428 S N 0.774 116.590 115.700 0.193 0.000 2.489 428 S HA 0.002 4.472 4.470 0.000 0.000 0.228 428 S C 0.997 175.634 174.600 0.062 0.000 0.995 428 S CA 0.471 58.765 58.200 0.156 0.000 0.934 428 S CB -0.928 62.364 63.200 0.152 0.000 0.771 428 S HN 0.422 nan 8.310 nan 0.000 0.522 429 S N 1.734 117.439 115.700 0.009 0.000 2.573 429 S HA 0.020 4.490 4.470 0.000 0.000 0.297 429 S C 0.061 174.679 174.600 0.030 0.000 1.280 429 S CA -0.137 58.066 58.200 0.006 0.000 1.061 429 S CB 0.045 63.236 63.200 -0.016 0.000 0.812 429 S HN 0.303 nan 8.310 nan 0.000 0.500 430 T N 6.148 120.720 114.554 0.030 0.000 2.751 430 T HA 0.292 4.642 4.350 0.000 0.000 0.290 430 T C -2.226 172.494 174.700 0.034 0.000 0.919 430 T CA -0.635 61.486 62.100 0.035 0.000 1.136 430 T CB -0.041 68.848 68.868 0.034 0.000 0.875 430 T HN 0.542 nan 8.240 nan 0.000 0.532 431 P HA 0.184 nan 4.420 nan 0.000 0.268 431 P C -0.240 177.082 177.300 0.036 0.000 1.205 431 P CA -0.258 62.863 63.100 0.035 0.000 0.771 431 P CB 0.377 32.099 31.700 0.038 0.000 0.858 432 I N 1.873 122.465 120.570 0.036 0.000 2.352 432 I HA 0.254 4.424 4.170 0.000 0.000 0.290 432 I C 0.819 176.965 176.117 0.048 0.000 1.036 432 I CA 0.089 61.413 61.300 0.040 0.000 1.336 432 I CB 0.928 38.950 38.000 0.037 0.000 1.407 432 I HN 0.249 nan 8.210 nan 0.000 0.497 433 T N 7.538 122.123 114.554 0.052 0.000 2.861 433 T HA 0.691 5.041 4.350 0.000 0.000 0.287 433 T C -0.619 174.125 174.700 0.072 0.000 1.003 433 T CA -0.627 61.510 62.100 0.061 0.000 0.977 433 T CB 1.058 69.958 68.868 0.053 0.000 0.996 433 T HN 0.459 nan 8.240 nan 0.000 0.448 434 M N 3.895 123.553 119.600 0.096 0.000 2.602 434 M HA 0.470 4.950 4.480 0.000 0.000 0.312 434 M C 0.028 176.399 176.300 0.119 0.000 1.181 434 M CA -1.123 54.245 55.300 0.113 0.000 0.910 434 M CB 1.973 34.667 32.600 0.157 0.000 1.723 434 M HN 0.789 nan 8.290 nan 0.000 0.459 435 N N 0.074 118.845 118.700 0.118 0.000 2.405 435 N HA 0.089 4.829 4.740 0.000 0.000 0.269 435 N C 0.346 175.961 175.510 0.176 0.000 1.249 435 N CA -0.395 52.734 53.050 0.132 0.000 0.974 435 N CB 0.242 38.799 38.487 0.116 0.000 1.204 435 N HN 0.683 nan 8.380 nan 0.000 0.565 436 Y N 0.088 120.425 120.300 0.062 0.000 2.128 436 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 436 Y C 1.386 177.364 175.900 0.130 0.000 1.154 436 Y CA 2.073 60.212 58.100 0.065 0.000 1.149 436 Y CB -0.385 38.088 38.460 0.023 0.000 0.976 436 Y HN 0.540 nan 8.280 nan 0.000 0.505 437 N N 0.150 118.962 118.700 0.185 0.000 2.106 437 N HA -0.173 4.567 4.740 0.000 0.000 0.188 437 N C 1.769 177.308 175.510 0.048 0.000 1.029 437 N CA 1.799 54.908 53.050 0.099 0.000 0.848 437 N CB -0.559 38.006 38.487 0.130 0.000 1.007 437 N HN 0.531 nan 8.380 nan 0.000 0.423 438 Q N -0.337 119.509 119.800 0.078 0.000 2.030 438 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 438 Q C 1.839 177.877 176.000 0.063 0.000 0.986 438 Q CA 1.358 57.199 55.803 0.063 0.000 0.843 438 Q CB -0.371 28.413 28.738 0.078 0.000 0.904 438 Q HN 0.375 nan 8.270 nan 0.000 0.420 439 F N 1.319 121.240 119.950 -0.048 0.000 2.120 439 F HA -0.266 4.261 4.527 0.000 0.000 0.300 439 F C 1.829 177.579 175.800 -0.085 0.000 1.095 439 F CA 1.305 59.277 58.000 -0.047 0.000 1.249 439 F CB -0.069 38.890 39.000 -0.068 0.000 0.995 439 F HN -0.006 nan 8.300 nan 0.000 0.480 440 L N 0.038 121.298 121.223 0.063 0.000 2.012 440 L HA -0.252 4.088 4.340 0.000 0.000 0.210 440 L C 2.525 179.337 176.870 -0.098 0.000 1.073 440 L CA 2.079 56.892 54.840 -0.045 0.000 0.748 440 L CB -0.945 41.047 42.059 -0.113 0.000 0.891 440 L HN 0.276 nan 8.230 nan 0.000 0.431 441 E N 0.308 120.464 120.200 -0.074 0.000 2.077 441 E HA -0.251 4.099 4.350 0.000 0.000 0.193 441 E C 2.327 178.856 176.600 -0.119 0.000 0.989 441 E CA 0.858 57.211 56.400 -0.079 0.000 0.800 441 E CB 0.010 29.684 29.700 -0.043 0.000 0.746 441 E HN 0.318 nan 8.360 nan 0.000 0.452 442 L N 1.441 122.578 121.223 -0.142 0.000 2.079 442 L HA -0.205 4.135 4.340 0.000 0.000 0.210 442 L C 2.141 178.879 176.870 -0.220 0.000 1.081 442 L CA 2.127 56.868 54.840 -0.165 0.000 0.752 442 L CB -0.729 41.210 42.059 -0.199 0.000 0.896 442 L HN 0.306 nan 8.230 nan 0.000 0.433 443 E N -0.318 119.683 120.200 -0.330 0.000 2.158 443 E HA -0.197 4.154 4.350 0.000 0.000 0.191 443 E C 2.058 178.436 176.600 -0.370 0.000 0.982 443 E CA 0.634 56.769 56.400 -0.442 0.000 0.823 443 E CB 0.138 29.593 29.700 -0.409 0.000 0.766 443 E HN 0.460 nan 8.360 nan 0.000 0.468 444 K N -0.353 119.902 120.400 -0.243 0.000 2.211 444 K HA -0.079 4.241 4.320 0.000 0.000 0.203 444 K C 2.134 178.620 176.600 -0.190 0.000 1.050 444 K CA 1.654 57.822 56.287 -0.199 0.000 0.945 444 K CB 0.105 32.523 32.500 -0.136 0.000 0.732 444 K HN 0.254 nan 8.250 nan 0.000 0.451 445 T N -2.583 111.870 114.554 -0.170 0.000 3.018 445 T HA 0.088 4.439 4.350 0.000 0.000 0.246 445 T C 0.505 175.125 174.700 -0.133 0.000 1.026 445 T CA -0.294 61.725 62.100 -0.135 0.000 1.081 445 T CB 0.269 69.080 68.868 -0.094 0.000 0.970 445 T HN -0.091 nan 8.240 nan 0.000 0.475 446 K N 1.346 121.664 120.400 -0.137 0.000 3.035 446 K HA -0.192 4.128 4.320 0.000 0.000 0.262 446 K C -0.173 176.415 176.600 -0.019 0.000 1.024 446 K CA 0.891 57.137 56.287 -0.069 0.000 0.748 446 K CB -2.041 30.397 32.500 -0.103 0.000 1.247 446 K HN 0.873 nan 8.250 nan 0.000 0.482 447 Q N -0.230 119.554 119.800 -0.027 0.000 2.295 447 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 447 Q C -1.197 174.796 176.000 -0.012 0.000 1.010 447 Q CA -0.754 55.040 55.803 -0.016 0.000 0.856 447 Q CB 1.511 30.230 28.738 -0.032 0.000 1.349 447 Q HN 0.189 nan 8.270 nan 0.000 0.412 448 L N 1.906 123.129 121.223 -0.000 0.000 2.293 448 L HA 0.770 5.110 4.340 0.000 0.000 0.264 448 L C -0.567 176.305 176.870 0.003 0.000 1.029 448 L CA -1.193 53.647 54.840 0.001 0.000 0.897 448 L CB 2.129 44.193 42.059 0.008 0.000 1.497 448 L HN 0.671 nan 8.230 nan 0.000 0.495 449 R N 0.674 121.178 120.500 0.007 0.000 2.535 449 R HA 0.469 4.809 4.340 0.000 0.000 0.274 449 R C -2.140 174.170 176.300 0.017 0.000 1.090 449 R CA -0.651 55.455 56.100 0.009 0.000 0.930 449 R CB 1.352 31.654 30.300 0.005 0.000 1.223 449 R HN 0.288 nan 8.270 nan 0.000 0.441 450 L N 3.831 125.069 121.223 0.024 0.000 2.272 450 L HA 0.421 4.761 4.340 0.000 0.000 0.289 450 L C -0.710 176.188 176.870 0.046 0.000 1.032 450 L CA -0.311 54.550 54.840 0.035 0.000 0.810 450 L CB 1.457 43.540 42.059 0.040 0.000 1.205 450 L HN 0.664 nan 8.230 nan 0.000 0.422 451 D N 2.498 122.927 120.400 0.049 0.000 2.454 451 D HA 0.264 4.904 4.640 0.000 0.000 0.225 451 D C -0.041 176.304 176.300 0.076 0.000 1.081 451 D CA -0.065 53.968 54.000 0.055 0.000 0.864 451 D CB 1.488 42.312 40.800 0.040 0.000 1.040 451 D HN 0.352 nan 8.370 nan 0.000 0.517 452 T N 1.959 116.574 114.554 0.102 0.000 2.767 452 T HA 0.247 4.598 4.350 0.000 0.000 0.284 452 T C 0.437 175.211 174.700 0.122 0.000 0.973 452 T CA -0.861 61.320 62.100 0.136 0.000 0.996 452 T CB 1.313 70.294 68.868 0.189 0.000 0.927 452 T HN 0.319 nan 8.240 nan 0.000 0.456 453 D N 2.461 122.919 120.400 0.097 0.000 2.376 453 D HA 0.054 4.694 4.640 0.000 0.000 0.268 453 D C 0.373 176.658 176.300 -0.025 0.000 1.252 453 D CA -0.353 53.667 54.000 0.033 0.000 1.041 453 D CB 0.531 41.335 40.800 0.008 0.000 1.109 453 D HN 0.443 nan 8.370 nan 0.000 0.552 454 Q N -0.785 118.885 119.800 -0.216 0.000 2.155 454 Q HA 0.245 4.585 4.340 0.000 0.000 0.273 454 Q C -0.666 174.833 176.000 -0.835 0.000 0.857 454 Q CA -0.368 54.995 55.803 -0.733 0.000 1.116 454 Q CB 1.136 29.575 28.738 -0.499 0.000 1.209 454 Q HN 0.427 nan 8.270 nan 0.000 0.460 455 V N -0.964 118.729 119.914 -0.368 0.000 2.326 455 V HA 0.170 4.290 4.120 0.000 0.000 0.249 455 V C -0.074 176.051 176.094 0.052 0.000 1.114 455 V CA -0.183 62.033 62.300 -0.140 0.000 1.028 455 V CB -0.623 31.188 31.823 -0.019 0.000 1.170 455 V HN 0.235 nan 8.190 nan 0.000 0.494 456 Y N 3.938 124.295 120.300 0.095 0.000 2.458 456 Y HA 0.596 5.146 4.550 0.000 0.000 0.256 456 Y C 1.652 177.698 175.900 0.244 0.000 1.159 456 Y CA -0.464 57.683 58.100 0.078 0.000 1.261 456 Y CB -0.170 38.213 38.460 -0.129 0.000 1.119 456 Y HN 1.019 nan 8.280 nan 0.000 0.524 457 G N 0.845 109.860 108.800 0.359 0.000 2.584 457 G HA2 -0.266 3.694 3.960 0.000 0.000 0.229 457 G HA3 -0.266 3.694 3.960 0.000 0.000 0.229 457 G C -0.275 174.800 174.900 0.291 0.000 1.320 457 G CA -0.515 44.748 45.100 0.271 0.000 0.891 457 G HN 0.212 nan 8.290 nan 0.000 0.573 458 N N -0.251 118.554 118.700 0.175 0.000 2.408 458 N HA 0.606 5.346 4.740 0.000 0.000 0.260 458 N C 0.239 175.758 175.510 0.016 0.000 1.242 458 N CA -0.150 52.925 53.050 0.042 0.000 0.959 458 N CB 0.693 39.182 38.487 0.005 0.000 1.201 458 N HN 0.580 nan 8.380 nan 0.000 0.511 459 I N 0.574 121.031 120.570 -0.189 0.000 2.377 459 I HA 0.334 4.504 4.170 0.000 0.000 0.293 459 I C 0.261 176.303 176.117 -0.125 0.000 0.987 459 I CA -1.064 60.089 61.300 -0.246 0.000 1.185 459 I CB 1.578 39.186 38.000 -0.652 0.000 1.341 459 I HN 0.385 nan 8.210 nan 0.000 0.455 460 A N 4.500 127.287 122.820 -0.056 0.000 2.396 460 A HA 0.440 4.760 4.320 0.000 0.000 0.279 460 A C 0.101 177.701 177.584 0.027 0.000 1.165 460 A CA 0.058 52.006 52.037 -0.148 0.000 0.824 460 A CB 0.210 18.962 19.000 -0.415 0.000 1.100 460 A HN 0.704 nan 8.150 nan 0.000 0.516 461 T N 1.614 116.176 114.554 0.012 0.000 2.945 461 T HA 0.509 4.859 4.350 0.000 0.000 0.286 461 T C -0.747 174.042 174.700 0.148 0.000 1.025 461 T CA -0.337 61.828 62.100 0.110 0.000 1.039 461 T CB 0.539 69.446 68.868 0.065 0.000 1.068 461 T HN 0.503 nan 8.240 nan 0.000 0.497 462 Y N 3.276 123.636 120.300 0.099 0.000 2.310 462 Y HA 0.474 5.024 4.550 0.000 0.000 0.326 462 Y C 0.254 176.205 175.900 0.086 0.000 1.151 462 Y CA -0.434 57.693 58.100 0.044 0.000 1.195 462 Y CB 0.729 39.178 38.460 -0.017 0.000 1.210 462 Y HN 0.563 nan 8.280 nan 0.000 0.483 463 N N 7.451 125.795 118.700 -0.594 0.000 2.626 463 N HA 0.107 4.847 4.740 0.000 0.000 0.249 463 N C 0.208 175.477 175.510 -0.402 0.000 1.021 463 N CA -0.160 52.723 53.050 -0.278 0.000 0.886 463 N CB 0.620 39.012 38.487 -0.159 0.000 1.149 463 N HN 0.779 nan 8.380 nan 0.000 0.517 464 F N 2.122 121.972 119.950 -0.167 0.000 2.045 464 F HA -0.347 4.180 4.527 0.000 0.000 0.297 464 F C 2.623 178.408 175.800 -0.026 0.000 1.114 464 F CA 1.462 59.492 58.000 0.051 0.000 1.207 464 F CB -0.040 39.073 39.000 0.187 0.000 0.964 464 F HN 0.486 nan 8.300 nan 0.000 0.486 465 E N 1.057 121.357 120.200 0.167 0.000 2.136 465 E HA -0.310 4.040 4.350 0.000 0.000 0.208 465 E C 0.902 177.520 176.600 0.031 0.000 1.035 465 E CA 2.080 58.529 56.400 0.083 0.000 0.838 465 E CB -1.116 28.610 29.700 0.044 0.000 0.748 465 E HN 0.630 nan 8.360 nan 0.000 0.459 466 N N -0.840 117.838 118.700 -0.036 0.000 2.184 466 N HA 0.146 4.886 4.740 0.000 0.000 0.234 466 N C 1.096 176.539 175.510 -0.112 0.000 1.282 466 N CA 0.457 53.478 53.050 -0.049 0.000 0.877 466 N CB 0.591 39.053 38.487 -0.041 0.000 1.184 466 N HN 0.330 nan 8.380 nan 0.000 0.510 467 G N 1.058 109.704 108.800 -0.257 0.000 2.166 467 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 467 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 467 G C 0.125 174.763 174.900 -0.435 0.000 0.986 467 G CA 0.469 45.302 45.100 -0.445 0.000 0.683 467 G HN 0.654 nan 8.290 nan 0.000 0.527 468 R N -0.153 120.148 120.500 -0.332 0.000 2.590 468 R HA 0.478 4.818 4.340 0.000 0.000 0.274 468 R C 0.156 176.325 176.300 -0.219 0.000 1.061 468 R CA -0.003 55.977 56.100 -0.200 0.000 1.081 468 R CB 0.749 30.971 30.300 -0.130 0.000 0.984 468 R HN 0.240 nan 8.270 nan 0.000 0.448 469 V N 6.751 126.604 119.914 -0.101 0.000 2.257 469 V HA 0.407 4.527 4.120 0.000 0.000 0.269 469 V C 0.111 176.156 176.094 -0.083 0.000 1.040 469 V CA -0.474 61.795 62.300 -0.051 0.000 0.813 469 V CB 0.496 32.337 31.823 0.031 0.000 1.065 469 V HN 0.702 nan 8.190 nan 0.000 0.457 470 R N 2.572 123.017 120.500 -0.091 0.000 2.720 470 R HA 0.664 5.004 4.340 0.000 0.000 0.272 470 R C -0.805 175.412 176.300 -0.138 0.000 0.991 470 R CA -0.994 55.039 56.100 -0.112 0.000 1.010 470 R CB 2.159 32.411 30.300 -0.080 0.000 1.141 470 R HN 0.338 nan 8.270 nan 0.000 0.494 471 V N 2.324 122.136 119.914 -0.170 0.000 2.450 471 V HA -0.064 4.056 4.120 0.000 0.000 0.281 471 V C 0.203 176.239 176.094 -0.095 0.000 1.019 471 V CA 0.295 62.500 62.300 -0.158 0.000 1.062 471 V CB 0.461 32.201 31.823 -0.137 0.000 0.979 471 V HN 0.587 nan 8.190 nan 0.000 0.477 472 D N 4.399 124.744 120.400 -0.093 0.000 2.336 472 D HA 0.058 4.698 4.640 0.000 0.000 0.249 472 D C 1.473 177.727 176.300 -0.075 0.000 1.213 472 D CA 0.151 54.103 54.000 -0.078 0.000 0.870 472 D CB 1.592 42.340 40.800 -0.085 0.000 1.076 472 D HN 0.725 nan 8.370 nan 0.000 0.483 473 T N 0.284 114.804 114.554 -0.057 0.000 3.007 473 T HA -0.007 4.343 4.350 0.000 0.000 0.270 473 T C 1.592 176.261 174.700 -0.052 0.000 1.107 473 T CA 0.593 62.667 62.100 -0.044 0.000 1.118 473 T CB 0.047 68.896 68.868 -0.032 0.000 0.889 473 T HN 0.339 nan 8.240 nan 0.000 0.506 474 G N 0.101 108.862 108.800 -0.066 0.000 3.189 474 G HA2 0.334 4.294 3.960 0.000 0.000 0.225 474 G HA3 0.334 4.294 3.960 0.000 0.000 0.225 474 G C 0.184 175.024 174.900 -0.099 0.000 1.159 474 G CA -0.278 44.778 45.100 -0.074 0.000 0.763 474 G HN 0.521 nan 8.290 nan 0.000 0.549 475 S N 0.409 116.038 115.700 -0.117 0.000 2.659 475 S HA 0.543 5.013 4.470 0.000 0.000 0.312 475 S C -1.258 173.228 174.600 -0.191 0.000 1.114 475 S CA -0.841 57.257 58.200 -0.170 0.000 1.063 475 S CB 1.109 64.184 63.200 -0.208 0.000 0.996 475 S HN 0.210 nan 8.310 nan 0.000 0.478 476 N N 3.287 121.882 118.700 -0.175 0.000 2.258 476 N HA 0.298 5.038 4.740 0.000 0.000 0.299 476 N C 0.286 175.741 175.510 -0.090 0.000 1.047 476 N CA -0.711 52.271 53.050 -0.113 0.000 0.814 476 N CB 1.018 39.492 38.487 -0.022 0.000 1.413 476 N HN 0.754 nan 8.380 nan 0.000 0.478 477 W N 1.291 122.626 121.300 0.057 0.000 2.350 477 W HA -0.179 4.481 4.660 0.000 0.000 0.289 477 W C 2.375 178.905 176.519 0.017 0.000 1.215 477 W CA 1.190 58.582 57.345 0.079 0.000 1.236 477 W CB 0.053 29.623 29.460 0.184 0.000 1.130 477 W HN 0.679 nan 8.180 nan 0.000 0.541 478 S N 0.563 116.380 115.700 0.195 0.000 2.419 478 S HA -0.252 4.218 4.470 0.000 0.000 0.233 478 S C 1.510 176.142 174.600 0.053 0.000 1.016 478 S CA 1.531 59.781 58.200 0.082 0.000 0.974 478 S CB -0.693 62.531 63.200 0.041 0.000 0.786 478 S HN 0.619 nan 8.310 nan 0.000 0.492 479 E N 0.247 120.471 120.200 0.040 0.000 2.472 479 E HA 0.206 4.556 4.350 0.000 0.000 0.196 479 E C 1.582 178.192 176.600 0.015 0.000 1.033 479 E CA 0.383 56.789 56.400 0.009 0.000 0.886 479 E CB 0.191 29.878 29.700 -0.021 0.000 0.944 479 E HN 0.441 nan 8.360 nan 0.000 0.492 480 V N 0.404 120.351 119.914 0.056 0.000 3.307 480 V HA 0.081 4.201 4.120 0.000 0.000 0.244 480 V C 1.893 178.051 176.094 0.107 0.000 1.196 480 V CA 0.157 62.499 62.300 0.070 0.000 1.132 480 V CB 0.055 31.909 31.823 0.052 0.000 0.875 480 V HN 0.238 nan 8.190 nan 0.000 0.468 481 L N 1.657 122.971 121.223 0.152 0.000 1.990 481 L HA -0.070 4.270 4.340 0.000 0.000 0.213 481 L C -0.094 176.774 176.870 -0.003 0.000 1.072 481 L CA 2.286 57.176 54.840 0.082 0.000 0.755 481 L CB -1.776 40.334 42.059 0.086 0.000 0.889 481 L HN 0.361 nan 8.230 nan 0.000 0.432 482 P HA -0.153 nan 4.420 nan 0.000 0.228 482 P C 1.113 178.406 177.300 -0.010 0.000 1.151 482 P CA 1.129 64.223 63.100 -0.009 0.000 0.770 482 P CB 0.038 31.737 31.700 -0.003 0.000 0.786 483 Q N -0.491 119.308 119.800 -0.001 0.000 2.204 483 Q HA 0.080 4.421 4.340 0.000 0.000 0.198 483 Q C 2.446 178.441 176.000 -0.008 0.000 0.946 483 Q CA 0.689 56.493 55.803 0.002 0.000 0.859 483 Q CB -0.595 28.152 28.738 0.016 0.000 0.946 483 Q HN 0.367 nan 8.270 nan 0.000 0.474 484 I N 1.268 121.822 120.570 -0.027 0.000 2.163 484 I HA -0.313 3.857 4.170 0.000 0.000 0.243 484 I C 2.182 178.244 176.117 -0.091 0.000 1.085 484 I CA 1.360 62.618 61.300 -0.071 0.000 1.347 484 I CB -0.280 37.611 38.000 -0.181 0.000 1.044 484 I HN 0.238 nan 8.210 nan 0.000 0.408 485 Q N 0.222 119.962 119.800 -0.100 0.000 2.364 485 Q HA -0.147 4.193 4.340 0.000 0.000 0.207 485 Q C 1.435 177.416 176.000 -0.032 0.000 0.970 485 Q CA 0.811 56.570 55.803 -0.074 0.000 0.888 485 Q CB 0.053 28.755 28.738 -0.060 0.000 0.951 485 Q HN 0.485 nan 8.270 nan 0.000 0.469 486 E N -0.407 119.779 120.200 -0.023 0.000 2.476 486 E HA -0.003 4.348 4.350 0.000 0.000 0.199 486 E C 1.403 177.999 176.600 -0.006 0.000 1.021 486 E CA 0.836 57.230 56.400 -0.010 0.000 0.907 486 E CB 0.867 30.563 29.700 -0.006 0.000 0.974 486 E HN 0.391 nan 8.360 nan 0.000 0.489 487 T N -2.139 112.411 114.554 -0.006 0.000 3.043 487 T HA 0.086 4.436 4.350 0.000 0.000 0.272 487 T C 0.838 175.539 174.700 0.003 0.000 0.990 487 T CA -0.067 62.034 62.100 0.002 0.000 0.897 487 T CB 0.210 69.085 68.868 0.012 0.000 1.111 487 T HN 0.019 nan 8.240 nan 0.000 0.529 488 T N 0.146 114.698 114.554 -0.004 0.000 2.912 488 T HA 0.819 5.169 4.350 0.000 0.000 0.288 488 T C -0.278 174.424 174.700 0.005 0.000 1.030 488 T CA -0.725 61.376 62.100 0.003 0.000 1.020 488 T CB 1.786 70.655 68.868 0.002 0.000 1.056 488 T HN 0.378 nan 8.240 nan 0.000 0.480 489 A N 2.140 124.965 122.820 0.008 0.000 2.301 489 A HA 0.660 4.980 4.320 0.000 0.000 0.298 489 A C 0.315 177.920 177.584 0.036 0.000 1.185 489 A CA -0.870 51.173 52.037 0.011 0.000 0.830 489 A CB 0.354 19.351 19.000 -0.006 0.000 1.112 489 A HN 0.936 nan 8.150 nan 0.000 0.508 490 R N 2.783 123.313 120.500 0.050 0.000 2.294 490 R HA 0.616 4.956 4.340 0.000 0.000 0.319 490 R C -1.332 175.021 176.300 0.087 0.000 0.984 490 R CA -0.317 55.829 56.100 0.077 0.000 0.861 490 R CB 0.478 30.825 30.300 0.078 0.000 1.104 490 R HN 0.698 nan 8.270 nan 0.000 0.451 491 I N 6.558 127.212 120.570 0.140 0.000 2.436 491 I HA 0.347 4.517 4.170 0.000 0.000 0.289 491 I C -0.293 175.961 176.117 0.229 0.000 1.010 491 I CA -0.817 60.589 61.300 0.176 0.000 1.098 491 I CB 1.939 40.108 38.000 0.283 0.000 1.266 491 I HN 0.516 nan 8.210 nan 0.000 0.434 492 I N 5.965 126.546 120.570 0.018 0.000 2.441 492 I HA 0.420 4.591 4.170 0.000 0.000 0.295 492 I C -1.111 174.913 176.117 -0.155 0.000 0.994 492 I CA -0.677 60.595 61.300 -0.047 0.000 1.144 492 I CB 1.973 39.827 38.000 -0.244 0.000 1.314 492 I HN 0.408 nan 8.210 nan 0.000 0.445 493 F N 6.909 126.602 119.950 -0.427 0.000 2.671 493 F HA 0.328 4.856 4.527 0.000 0.000 0.332 493 F C -0.067 175.494 175.800 -0.398 0.000 1.189 493 F CA -1.050 56.563 58.000 -0.645 0.000 0.988 493 F CB 1.090 39.247 39.000 -1.404 0.000 1.258 493 F HN 0.507 nan 8.300 nan 0.000 0.471 494 N N 3.083 121.316 118.700 -0.780 0.000 2.378 494 N HA 0.168 4.908 4.740 0.000 0.000 0.243 494 N C 1.060 176.104 175.510 -0.776 0.000 1.137 494 N CA 0.307 52.993 53.050 -0.607 0.000 0.862 494 N CB 0.278 38.562 38.487 -0.338 0.000 1.116 494 N HN 0.747 nan 8.380 nan 0.000 0.499 495 G N 0.355 108.109 108.800 -1.744 0.000 2.551 495 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 495 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 495 G C 1.357 176.061 174.900 -0.326 0.000 1.137 495 G CA 0.044 44.411 45.100 -1.223 0.000 0.798 495 G HN 0.437 nan 8.290 nan 0.000 0.536 496 K N 0.716 120.949 120.400 -0.278 0.000 2.167 496 K HA -0.045 4.275 4.320 0.000 0.000 0.203 496 K C 0.328 176.958 176.600 0.049 0.000 1.052 496 K CA 1.565 57.920 56.287 0.114 0.000 0.956 496 K CB 0.286 32.872 32.500 0.142 0.000 0.735 496 K HN 0.373 nan 8.250 nan 0.000 0.451 497 D N -1.195 119.173 120.400 -0.053 0.000 3.710 497 D HA -0.020 4.620 4.640 0.000 0.000 0.274 497 D C -0.019 176.207 176.300 -0.124 0.000 1.572 497 D CA -0.313 53.655 54.000 -0.054 0.000 0.782 497 D CB -0.691 40.100 40.800 -0.014 0.000 1.393 497 D HN 0.032 nan 8.370 nan 0.000 0.671 498 L N -0.381 120.732 121.223 -0.183 0.000 4.625 498 L HA -0.234 4.106 4.340 0.000 0.000 0.428 498 L C -0.654 176.128 176.870 -0.147 0.000 1.129 498 L CA 0.624 55.337 54.840 -0.211 0.000 0.978 498 L CB -1.955 39.895 42.059 -0.349 0.000 2.043 498 L HN 0.347 nan 8.230 nan 0.000 0.847 499 N N 0.277 118.898 118.700 -0.132 0.000 2.438 499 N HA 0.499 5.239 4.740 0.000 0.000 0.282 499 N C 0.057 175.494 175.510 -0.122 0.000 1.037 499 N CA -0.449 52.544 53.050 -0.095 0.000 0.942 499 N CB 1.117 39.578 38.487 -0.045 0.000 1.136 499 N HN 0.172 nan 8.380 nan 0.000 0.481 500 L N 1.962 123.120 121.223 -0.108 0.000 2.500 500 L HA 0.124 4.464 4.340 0.000 0.000 0.272 500 L C -0.117 176.721 176.870 -0.053 0.000 1.149 500 L CA -0.121 54.653 54.840 -0.109 0.000 0.897 500 L CB 0.070 42.074 42.059 -0.093 0.000 1.178 500 L HN 0.067 nan 8.230 nan 0.000 0.473 501 V N 4.060 123.967 119.914 -0.012 0.000 2.378 501 V HA 0.211 4.331 4.120 0.000 0.000 0.288 501 V C 0.178 176.395 176.094 0.205 0.000 1.016 501 V CA -0.620 61.743 62.300 0.105 0.000 0.840 501 V CB 1.682 33.623 31.823 0.197 0.000 0.994 501 V HN 0.730 nan 8.190 nan 0.000 0.431 502 E N 5.026 125.295 120.200 0.115 0.000 2.227 502 E HA 0.641 4.991 4.350 0.000 0.000 0.282 502 E C -0.672 175.986 176.600 0.096 0.000 1.015 502 E CA -0.746 55.729 56.400 0.125 0.000 0.823 502 E CB 1.092 30.839 29.700 0.077 0.000 1.081 502 E HN 0.498 nan 8.360 nan 0.000 0.396 503 R N 2.266 122.846 120.500 0.133 0.000 2.771 503 R HA 0.505 4.845 4.340 0.000 0.000 0.274 503 R C -1.112 175.239 176.300 0.084 0.000 0.987 503 R CA -0.681 55.398 56.100 -0.034 0.000 0.908 503 R CB 1.763 31.764 30.300 -0.499 0.000 1.213 503 R HN 0.528 nan 8.270 nan 0.000 0.468 504 R N 2.003 122.575 120.500 0.120 0.000 2.561 504 R HA 0.574 4.914 4.340 0.000 0.000 0.297 504 R C -0.767 175.569 176.300 0.060 0.000 0.969 504 R CA -0.878 55.294 56.100 0.120 0.000 0.879 504 R CB 1.731 32.130 30.300 0.164 0.000 1.178 504 R HN 0.352 nan 8.270 nan 0.000 0.445 505 I N 1.602 122.189 120.570 0.028 0.000 2.530 505 I HA 0.320 4.490 4.170 0.000 0.000 0.297 505 I C 0.166 176.293 176.117 0.017 0.000 1.011 505 I CA -0.520 60.784 61.300 0.006 0.000 1.107 505 I CB 2.038 40.022 38.000 -0.027 0.000 1.285 505 I HN 0.641 nan 8.210 nan 0.000 0.436 506 A N 4.784 127.621 122.820 0.028 0.000 2.476 506 A HA 0.653 4.973 4.320 0.000 0.000 0.275 506 A C 0.166 177.758 177.584 0.014 0.000 1.133 506 A CA 0.060 52.115 52.037 0.031 0.000 0.797 506 A CB -0.628 18.402 19.000 0.051 0.000 1.081 506 A HN 0.827 nan 8.150 nan 0.000 0.510 507 A N 3.089 125.913 122.820 0.006 0.000 2.355 507 A HA 0.652 4.972 4.320 0.000 0.000 0.324 507 A C -0.051 177.530 177.584 -0.004 0.000 1.117 507 A CA -0.548 51.486 52.037 -0.006 0.000 0.785 507 A CB 0.996 19.985 19.000 -0.017 0.000 1.254 507 A HN 0.913 nan 8.150 nan 0.000 0.453 508 V N 2.339 122.248 119.914 -0.008 0.000 2.740 508 V HA 0.071 4.192 4.120 0.000 0.000 0.303 508 V C 0.338 176.426 176.094 -0.010 0.000 1.054 508 V CA -0.030 62.266 62.300 -0.006 0.000 1.106 508 V CB 0.934 32.752 31.823 -0.008 0.000 0.957 508 V HN 0.857 nan 8.190 nan 0.000 0.486 509 N N 5.889 124.586 118.700 -0.005 0.000 2.564 509 N HA 0.354 5.094 4.740 0.000 0.000 0.248 509 N C -1.949 173.557 175.510 -0.007 0.000 0.986 509 N CA -2.166 50.880 53.050 -0.008 0.000 0.921 509 N CB 2.075 40.559 38.487 -0.004 0.000 1.136 509 N HN 0.184 nan 8.380 nan 0.000 0.509 510 P HA -0.158 nan 4.420 nan 0.000 0.216 510 P C 1.141 178.437 177.300 -0.006 0.000 1.150 510 P CA 1.420 64.515 63.100 -0.009 0.000 0.843 510 P CB 0.238 31.930 31.700 -0.013 0.000 0.787 511 S N -2.757 112.939 115.700 -0.006 0.000 2.522 511 S HA -0.045 4.425 4.470 0.000 0.000 0.227 511 S C 0.860 175.458 174.600 -0.003 0.000 0.986 511 S CA 0.324 58.521 58.200 -0.005 0.000 0.929 511 S CB -0.635 62.562 63.200 -0.005 0.000 0.769 511 S HN 0.020 nan 8.310 nan 0.000 0.529 512 D N 2.051 122.451 120.400 -0.002 0.000 2.441 512 D HA 0.386 5.026 4.640 0.000 0.000 0.231 512 D C -2.062 174.240 176.300 0.003 0.000 1.073 512 D CA -2.397 51.604 54.000 0.001 0.000 0.850 512 D CB 1.947 42.748 40.800 0.002 0.000 1.062 512 D HN -0.061 nan 8.370 nan 0.000 0.524 513 P HA -0.170 nan 4.420 nan 0.000 0.214 513 P C 1.927 179.232 177.300 0.008 0.000 1.169 513 P CA 0.656 63.759 63.100 0.005 0.000 0.908 513 P CB 0.365 32.067 31.700 0.004 0.000 0.791 514 L N -0.691 120.539 121.223 0.010 0.000 2.089 514 L HA -0.241 4.099 4.340 0.000 0.000 0.213 514 L C 2.145 179.025 176.870 0.018 0.000 1.079 514 L CA 1.803 56.652 54.840 0.016 0.000 0.758 514 L CB -0.462 41.607 42.059 0.017 0.000 0.891 514 L HN 0.033 nan 8.230 nan 0.000 0.433 515 E N -1.029 119.179 120.200 0.014 0.000 2.170 515 E HA -0.115 4.235 4.350 0.000 0.000 0.191 515 E C 1.986 178.593 176.600 0.011 0.000 0.981 515 E CA 1.440 57.848 56.400 0.014 0.000 0.830 515 E CB -0.398 29.308 29.700 0.009 0.000 0.775 515 E HN 0.553 nan 8.360 nan 0.000 0.470 516 T N -1.675 112.884 114.554 0.008 0.000 3.163 516 T HA 0.005 4.355 4.350 0.000 0.000 0.260 516 T C 1.630 176.336 174.700 0.010 0.000 1.156 516 T CA 1.126 63.229 62.100 0.005 0.000 1.072 516 T CB -0.155 68.714 68.868 0.002 0.000 0.937 516 T HN -0.107 nan 8.240 nan 0.000 0.528 517 T N 0.748 115.310 114.554 0.015 0.000 3.107 517 T HA 0.231 4.581 4.350 0.000 0.000 0.249 517 T C 0.616 175.331 174.700 0.025 0.000 1.096 517 T CA -0.176 61.936 62.100 0.019 0.000 1.012 517 T CB -0.163 68.718 68.868 0.021 0.000 0.977 517 T HN 0.491 nan 8.240 nan 0.000 0.527 518 K N 2.072 122.486 120.400 0.024 0.000 2.138 518 K HA 0.309 4.629 4.320 0.000 0.000 0.251 518 K C -2.597 174.018 176.600 0.025 0.000 1.015 518 K CA -1.718 54.586 56.287 0.029 0.000 0.917 518 K CB 0.215 32.731 32.500 0.027 0.000 1.021 518 K HN 0.042 nan 8.250 nan 0.000 0.485 519 P HA -0.014 nan 4.420 nan 0.000 0.269 519 P C -1.043 176.260 177.300 0.005 0.000 1.209 519 P CA 0.013 63.126 63.100 0.020 0.000 0.776 519 P CB 0.403 32.121 31.700 0.030 0.000 0.876 520 D N 1.957 122.353 120.400 -0.006 0.000 2.424 520 D HA 0.188 4.828 4.640 0.000 0.000 0.244 520 D C -0.032 176.252 176.300 -0.026 0.000 1.134 520 D CA 0.569 54.559 54.000 -0.017 0.000 0.881 520 D CB 0.354 41.141 40.800 -0.022 0.000 1.191 520 D HN 0.173 nan 8.370 nan 0.000 0.445 521 M N 2.064 121.645 119.600 -0.033 0.000 2.253 521 M HA 0.221 4.701 4.480 0.000 0.000 0.314 521 M C -0.610 175.656 176.300 -0.057 0.000 1.019 521 M CA -0.499 54.775 55.300 -0.044 0.000 0.932 521 M CB 1.641 34.219 32.600 -0.037 0.000 1.606 521 M HN 0.296 nan 8.290 nan 0.000 0.430 522 T N 1.575 116.090 114.554 -0.066 0.000 2.944 522 T HA 0.436 4.786 4.350 0.000 0.000 0.284 522 T C 1.037 175.687 174.700 -0.085 0.000 1.010 522 T CA -0.974 61.081 62.100 -0.075 0.000 1.025 522 T CB 0.977 69.802 68.868 -0.072 0.000 1.079 522 T HN 0.803 nan 8.240 nan 0.000 0.516 523 L N 0.617 121.782 121.223 -0.097 0.000 2.012 523 L HA -0.073 4.267 4.340 0.000 0.000 0.210 523 L C 2.952 179.754 176.870 -0.113 0.000 1.073 523 L CA 1.705 56.485 54.840 -0.100 0.000 0.748 523 L CB -0.414 41.571 42.059 -0.122 0.000 0.891 523 L HN 0.900 nan 8.230 nan 0.000 0.431 524 K N -0.048 120.287 120.400 -0.108 0.000 2.032 524 K HA -0.301 4.019 4.320 0.000 0.000 0.209 524 K C 1.969 178.504 176.600 -0.107 0.000 1.048 524 K CA 2.062 58.284 56.287 -0.108 0.000 0.927 524 K CB -0.055 32.404 32.500 -0.068 0.000 0.712 524 K HN 0.156 nan 8.250 nan 0.000 0.441 525 E N 0.542 120.686 120.200 -0.092 0.000 2.051 525 E HA -0.152 4.198 4.350 0.000 0.000 0.192 525 E C 1.729 178.262 176.600 -0.112 0.000 0.991 525 E CA 1.738 58.080 56.400 -0.096 0.000 0.799 525 E CB -0.392 29.252 29.700 -0.094 0.000 0.748 525 E HN 0.407 nan 8.360 nan 0.000 0.449 526 A N 0.620 123.376 122.820 -0.106 0.000 1.892 526 A HA -0.221 4.099 4.320 0.000 0.000 0.218 526 A C 2.365 179.902 177.584 -0.080 0.000 1.188 526 A CA 1.875 53.853 52.037 -0.097 0.000 0.631 526 A CB -0.976 17.986 19.000 -0.062 0.000 0.822 526 A HN 0.359 nan 8.150 nan 0.000 0.447 527 L N -0.964 120.185 121.223 -0.122 0.000 2.046 527 L HA -0.233 4.108 4.340 0.000 0.000 0.208 527 L C 2.646 179.538 176.870 0.035 0.000 1.077 527 L CA 1.850 56.579 54.840 -0.184 0.000 0.747 527 L CB -0.535 41.085 42.059 -0.731 0.000 0.896 527 L HN 0.384 nan 8.230 nan 0.000 0.432 528 K N 0.534 120.937 120.400 0.005 0.000 1.991 528 K HA -0.189 4.131 4.320 0.000 0.000 0.212 528 K C 2.078 178.692 176.600 0.023 0.000 1.049 528 K CA 2.043 58.374 56.287 0.072 0.000 0.932 528 K CB -0.343 32.161 32.500 0.007 0.000 0.717 528 K HN 0.415 nan 8.250 nan 0.000 0.441 529 I N -2.388 118.127 120.570 -0.092 0.000 2.546 529 I HA -0.043 4.127 4.170 0.000 0.000 0.255 529 I C 2.133 178.150 176.117 -0.165 0.000 1.163 529 I CA 1.212 62.403 61.300 -0.182 0.000 1.457 529 I CB -0.200 37.535 38.000 -0.442 0.000 1.092 529 I HN -0.048 nan 8.210 nan 0.000 0.434 530 A N 1.052 123.768 122.820 -0.173 0.000 1.901 530 A HA 0.213 4.533 4.320 0.000 0.000 0.210 530 A C 1.569 178.883 177.584 -0.450 0.000 1.208 530 A CA 0.705 52.528 52.037 -0.358 0.000 0.644 530 A CB -0.678 18.035 19.000 -0.480 0.000 0.863 530 A HN 0.455 nan 8.150 nan 0.000 0.454 531 F N -0.539 119.431 119.950 0.033 0.000 2.653 531 F HA 0.403 4.930 4.527 0.000 0.000 0.304 531 F C 1.601 177.519 175.800 0.196 0.000 1.092 531 F CA 0.321 58.371 58.000 0.083 0.000 1.279 531 F CB 0.478 39.447 39.000 -0.052 0.000 1.044 531 F HN 0.342 nan 8.300 nan 0.000 0.564 532 G N 0.612 109.585 108.800 0.289 0.000 2.176 532 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 532 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 532 G C 0.311 175.361 174.900 0.249 0.000 1.024 532 G CA -0.357 44.876 45.100 0.222 0.000 0.755 532 G HN 0.254 nan 8.290 nan 0.000 0.507 533 F N 1.047 121.086 119.950 0.149 0.000 2.527 533 F HA 0.416 4.943 4.527 0.000 0.000 0.316 533 F C 1.201 177.043 175.800 0.069 0.000 1.258 533 F CA 1.035 59.112 58.000 0.130 0.000 1.314 533 F CB 0.520 39.544 39.000 0.038 0.000 1.200 533 F HN 0.517 nan 8.300 nan 0.000 0.577 534 N N -0.554 118.303 118.700 0.261 0.000 2.935 534 N HA 0.134 4.875 4.740 0.000 0.000 0.248 534 N C -2.231 173.363 175.510 0.141 0.000 1.276 534 N CA -1.046 52.092 53.050 0.148 0.000 0.906 534 N CB 1.315 39.850 38.487 0.079 0.000 1.564 534 N HN 0.620 nan 8.380 nan 0.000 0.500 535 E N 0.189 120.450 120.200 0.101 0.000 2.256 535 E HA 0.402 4.752 4.350 0.000 0.000 0.243 535 E C -2.163 174.476 176.600 0.064 0.000 0.925 535 E CA -1.637 54.816 56.400 0.089 0.000 0.748 535 E CB 1.495 31.242 29.700 0.080 0.000 1.206 535 E HN 0.287 nan 8.360 nan 0.000 0.428 536 P HA -0.119 nan 4.420 nan 0.000 0.215 536 P C 0.318 177.643 177.300 0.041 0.000 1.157 536 P CA 0.955 64.082 63.100 0.044 0.000 0.863 536 P CB 0.238 31.962 31.700 0.039 0.000 0.787 537 N N -1.937 116.790 118.700 0.045 0.000 2.642 537 N HA 0.318 5.058 4.740 0.000 0.000 0.308 537 N C 0.638 176.174 175.510 0.044 0.000 1.914 537 N CA 0.357 53.431 53.050 0.040 0.000 0.893 537 N CB -0.168 38.340 38.487 0.035 0.000 1.322 537 N HN 0.101 nan 8.380 nan 0.000 0.490 538 G N 0.478 109.306 108.800 0.047 0.000 2.284 538 G HA2 -0.300 3.660 3.960 0.000 0.000 0.247 538 G HA3 -0.300 3.660 3.960 0.000 0.000 0.247 538 G C -0.077 174.861 174.900 0.064 0.000 1.012 538 G CA -0.121 45.009 45.100 0.049 0.000 0.618 538 G HN 0.470 nan 8.290 nan 0.000 0.521 539 N N 0.987 119.731 118.700 0.074 0.000 2.420 539 N HA 0.486 5.226 4.740 0.000 0.000 0.249 539 N C 0.182 175.770 175.510 0.129 0.000 1.033 539 N CA -0.314 52.794 53.050 0.098 0.000 0.944 539 N CB 1.270 39.812 38.487 0.092 0.000 1.113 539 N HN 0.443 nan 8.380 nan 0.000 0.502 540 L N 2.796 124.111 121.223 0.153 0.000 2.462 540 L HA 0.066 4.406 4.340 0.000 0.000 0.272 540 L C 0.234 177.287 176.870 0.305 0.000 1.166 540 L CA 0.269 55.235 54.840 0.210 0.000 0.880 540 L CB 0.077 42.243 42.059 0.179 0.000 1.142 540 L HN 0.656 nan 8.230 nan 0.000 0.473 541 Q N 4.194 124.208 119.800 0.358 0.000 2.575 541 Q HA 0.232 4.573 4.340 0.000 0.000 0.290 541 Q C -1.848 174.274 176.000 0.204 0.000 0.963 541 Q CA -0.972 55.043 55.803 0.354 0.000 0.783 541 Q CB 1.599 30.464 28.738 0.212 0.000 1.467 541 Q HN 0.519 nan 8.270 nan 0.000 0.402 542 Y N 1.858 122.075 120.300 -0.138 0.000 2.721 542 Y HA 0.268 4.818 4.550 0.000 0.000 0.328 542 Y C -0.820 175.003 175.900 -0.128 0.000 1.003 542 Y CA -0.114 57.674 58.100 -0.520 0.000 1.275 542 Y CB 0.582 38.422 38.460 -1.033 0.000 1.097 542 Y HN 0.860 nan 8.280 nan 0.000 0.514 543 Q N 4.430 123.989 119.800 -0.402 0.000 2.457 543 Q HA -0.239 4.102 4.340 0.000 0.000 0.333 543 Q C 1.114 177.054 176.000 -0.100 0.000 1.448 543 Q CA 1.028 56.652 55.803 -0.300 0.000 0.891 543 Q CB -1.442 27.011 28.738 -0.476 0.000 1.142 543 Q HN 1.283 nan 8.270 nan 0.000 0.375 544 G N -0.349 108.435 108.800 -0.026 0.000 2.304 544 G HA2 -0.394 3.566 3.960 0.000 0.000 0.252 544 G HA3 -0.394 3.566 3.960 0.000 0.000 0.252 544 G C 0.217 175.164 174.900 0.079 0.000 1.014 544 G CA 0.589 45.704 45.100 0.025 0.000 0.619 544 G HN 0.327 nan 8.290 nan 0.000 0.525 545 K N 1.867 122.348 120.400 0.134 0.000 2.316 545 K HA 0.503 4.823 4.320 0.000 0.000 0.289 545 K C 0.002 176.801 176.600 0.331 0.000 1.070 545 K CA -0.280 56.142 56.287 0.225 0.000 0.928 545 K CB 0.407 33.125 32.500 0.363 0.000 1.039 545 K HN 0.341 nan 8.250 nan 0.000 0.480 546 D N 2.864 123.406 120.400 0.237 0.000 2.362 546 D HA 0.035 4.675 4.640 0.000 0.000 0.242 546 D C 1.275 177.835 176.300 0.433 0.000 1.132 546 D CA 0.041 54.207 54.000 0.277 0.000 0.907 546 D CB 0.662 41.556 40.800 0.157 0.000 1.195 546 D HN 0.545 nan 8.370 nan 0.000 0.429 547 I N 0.679 121.553 120.570 0.507 0.000 2.248 547 I HA -0.253 3.917 4.170 0.000 0.000 0.248 547 I C 2.233 178.716 176.117 0.610 0.000 1.107 547 I CA 1.279 62.982 61.300 0.673 0.000 1.373 547 I CB -1.315 37.025 38.000 0.568 0.000 1.055 547 I HN 0.492 nan 8.210 nan 0.000 0.418 548 T N -1.279 113.450 114.554 0.292 0.000 3.052 548 T HA -0.109 4.241 4.350 0.000 0.000 0.270 548 T C 1.393 176.065 174.700 -0.047 0.000 1.147 548 T CA 1.040 63.099 62.100 -0.069 0.000 1.089 548 T CB -0.431 68.340 68.868 -0.161 0.000 0.875 548 T HN 0.418 nan 8.240 nan 0.000 0.541 549 E N 0.267 120.457 120.200 -0.017 0.000 2.489 549 E HA 0.247 4.597 4.350 0.000 0.000 0.193 549 E C -0.566 175.748 176.600 -0.478 0.000 1.057 549 E CA 0.041 56.262 56.400 -0.298 0.000 0.866 549 E CB 0.006 29.424 29.700 -0.469 0.000 0.916 549 E HN 0.614 nan 8.360 nan 0.000 0.500 550 F N 0.650 120.716 119.950 0.194 0.000 2.563 550 F HA 0.317 4.844 4.527 0.000 0.000 0.316 550 F C 0.537 176.424 175.800 0.145 0.000 1.076 550 F CA -1.214 56.872 58.000 0.144 0.000 0.921 550 F CB 1.417 40.482 39.000 0.109 0.000 1.209 550 F HN -0.336 nan 8.300 nan 0.000 0.462 551 D N 1.202 121.738 120.400 0.227 0.000 2.294 551 D HA 0.350 4.990 4.640 0.000 0.000 0.250 551 D C -0.960 175.271 176.300 -0.115 0.000 1.058 551 D CA 0.081 54.177 54.000 0.161 0.000 0.950 551 D CB 1.188 42.062 40.800 0.123 0.000 1.158 551 D HN 0.175 nan 8.370 nan 0.000 0.453 552 F N 0.888 120.807 119.950 -0.051 0.000 2.458 552 F HA 0.354 4.881 4.527 0.000 0.000 0.336 552 F C 0.211 175.687 175.800 -0.539 0.000 1.114 552 F CA -0.741 57.106 58.000 -0.256 0.000 0.987 552 F CB 1.207 40.036 39.000 -0.284 0.000 1.130 552 F HN 0.017 nan 8.300 nan 0.000 0.458 553 N N 2.826 121.297 118.700 -0.381 0.000 2.295 553 N HA 0.612 5.352 4.740 0.000 0.000 0.293 553 N C -1.649 173.722 175.510 -0.232 0.000 1.040 553 N CA -0.571 52.237 53.050 -0.404 0.000 0.840 553 N CB 1.803 40.205 38.487 -0.141 0.000 1.468 553 N HN 0.159 nan 8.380 nan 0.000 0.478 554 F N -0.094 119.902 119.950 0.076 0.000 2.561 554 F HA 0.394 4.921 4.527 0.000 0.000 0.321 554 F C 0.553 176.386 175.800 0.056 0.000 1.065 554 F CA -1.564 56.474 58.000 0.064 0.000 0.934 554 F CB 0.779 39.807 39.000 0.047 0.000 1.215 554 F HN 0.427 nan 8.300 nan 0.000 0.471 555 D N -0.319 120.235 120.400 0.257 0.000 2.384 555 D HA 0.081 4.721 4.640 0.000 0.000 0.244 555 D C 1.051 177.433 176.300 0.137 0.000 1.251 555 D CA -0.291 53.800 54.000 0.151 0.000 0.961 555 D CB 0.451 41.319 40.800 0.114 0.000 1.116 555 D HN 0.656 nan 8.370 nan 0.000 0.484 556 Q N -0.547 119.305 119.800 0.086 0.000 1.956 556 Q HA -0.329 4.011 4.340 0.000 0.000 0.208 556 Q C 2.060 178.098 176.000 0.063 0.000 0.998 556 Q CA 1.995 57.840 55.803 0.070 0.000 0.855 556 Q CB -0.144 28.620 28.738 0.044 0.000 0.928 556 Q HN 0.636 nan 8.270 nan 0.000 0.418 557 Q N -0.671 119.154 119.800 0.042 0.000 2.045 557 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 557 Q C 2.228 178.229 176.000 0.002 0.000 0.991 557 Q CA 1.987 57.801 55.803 0.019 0.000 0.851 557 Q CB -0.468 28.276 28.738 0.011 0.000 0.911 557 Q HN 0.467 nan 8.270 nan 0.000 0.418 558 T N -0.299 114.255 114.554 0.001 0.000 2.759 558 T HA -0.193 4.157 4.350 0.000 0.000 0.269 558 T C 2.034 176.662 174.700 -0.121 0.000 1.042 558 T CA 1.632 63.684 62.100 -0.079 0.000 1.140 558 T CB -0.237 68.580 68.868 -0.084 0.000 0.864 558 T HN 0.283 nan 8.240 nan 0.000 0.455 559 S N 0.003 115.743 115.700 0.066 0.000 2.353 559 S HA -0.186 4.284 4.470 0.000 0.000 0.222 559 S C 2.196 176.842 174.600 0.076 0.000 1.035 559 S CA 2.103 60.425 58.200 0.203 0.000 1.025 559 S CB -0.657 62.712 63.200 0.283 0.000 0.902 559 S HN 0.618 nan 8.310 nan 0.000 0.440 560 Q N 2.135 121.961 119.800 0.043 0.000 2.077 560 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 560 Q C 2.054 178.044 176.000 -0.017 0.000 0.989 560 Q CA 2.253 58.067 55.803 0.017 0.000 0.853 560 Q CB -0.838 27.908 28.738 0.013 0.000 0.907 560 Q HN 0.630 nan 8.270 nan 0.000 0.418 561 N N -0.017 118.654 118.700 -0.047 0.000 2.036 561 N HA -0.173 4.567 4.740 0.000 0.000 0.195 561 N C 1.622 177.072 175.510 -0.101 0.000 1.037 561 N CA 1.876 54.880 53.050 -0.076 0.000 0.855 561 N CB -0.276 38.151 38.487 -0.100 0.000 1.033 561 N HN 0.325 nan 8.380 nan 0.000 0.423 562 I N 1.488 121.965 120.570 -0.156 0.000 2.118 562 I HA -0.269 3.901 4.170 0.000 0.000 0.241 562 I C 2.259 178.336 176.117 -0.067 0.000 1.070 562 I CA 1.280 62.478 61.300 -0.169 0.000 1.327 562 I CB -1.130 36.707 38.000 -0.272 0.000 1.034 562 I HN 0.249 nan 8.210 nan 0.000 0.405 563 K N 0.721 121.113 120.400 -0.014 0.000 2.044 563 K HA -0.230 4.090 4.320 0.000 0.000 0.210 563 K C 1.815 178.407 176.600 -0.013 0.000 1.049 563 K CA 1.909 58.199 56.287 0.005 0.000 0.927 563 K CB -0.305 32.210 32.500 0.024 0.000 0.713 563 K HN 0.335 nan 8.250 nan 0.000 0.443 564 N N 1.030 119.717 118.700 -0.022 0.000 2.149 564 N HA -0.167 4.573 4.740 0.000 0.000 0.188 564 N C 1.746 177.237 175.510 -0.032 0.000 1.019 564 N CA 1.236 54.272 53.050 -0.024 0.000 0.857 564 N CB -0.214 38.257 38.487 -0.026 0.000 0.997 564 N HN 0.323 nan 8.380 nan 0.000 0.426 565 Q N 0.304 120.075 119.800 -0.048 0.000 2.016 565 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 565 Q C 2.225 178.198 176.000 -0.046 0.000 0.978 565 Q CA 0.863 56.633 55.803 -0.055 0.000 0.833 565 Q CB -0.312 28.378 28.738 -0.080 0.000 0.895 565 Q HN 0.357 nan 8.270 nan 0.000 0.427 566 L N 0.521 121.717 121.223 -0.045 0.000 1.989 566 L HA -0.256 4.084 4.340 0.000 0.000 0.211 566 L C 2.622 179.480 176.870 -0.020 0.000 1.071 566 L CA 1.215 56.035 54.840 -0.033 0.000 0.749 566 L CB -0.772 41.272 42.059 -0.025 0.000 0.890 566 L HN 0.234 nan 8.230 nan 0.000 0.431 567 A N -0.042 122.770 122.820 -0.015 0.000 1.859 567 A HA -0.316 4.004 4.320 0.000 0.000 0.217 567 A C 2.217 179.794 177.584 -0.012 0.000 1.198 567 A CA 2.191 54.222 52.037 -0.009 0.000 0.629 567 A CB -0.734 18.262 19.000 -0.007 0.000 0.830 567 A HN 0.491 nan 8.150 nan 0.000 0.446 568 E N -0.684 119.507 120.200 -0.016 0.000 2.333 568 E HA -0.058 4.292 4.350 0.000 0.000 0.198 568 E C 1.448 178.038 176.600 -0.017 0.000 1.007 568 E CA 0.512 56.902 56.400 -0.016 0.000 0.845 568 E CB -0.173 29.515 29.700 -0.020 0.000 0.766 568 E HN 0.631 nan 8.360 nan 0.000 0.507 569 L N 0.341 121.552 121.223 -0.020 0.000 2.592 569 L HA 0.086 4.426 4.340 0.000 0.000 0.227 569 L C 0.393 177.255 176.870 -0.013 0.000 1.127 569 L CA -0.166 54.662 54.840 -0.020 0.000 0.884 569 L CB 0.091 42.133 42.059 -0.028 0.000 1.065 569 L HN 0.118 nan 8.230 nan 0.000 0.457 570 N N 0.598 119.293 118.700 -0.009 0.000 2.708 570 N HA -0.180 4.560 4.740 0.000 0.000 0.249 570 N C -0.113 175.396 175.510 -0.002 0.000 1.097 570 N CA 0.968 54.015 53.050 -0.004 0.000 0.710 570 N CB -0.613 37.873 38.487 -0.002 0.000 1.032 570 N HN 0.402 nan 8.380 nan 0.000 0.551 571 A N -1.136 121.682 122.820 -0.005 0.000 2.355 571 A HA 0.727 5.047 4.320 0.000 0.000 0.324 571 A C 1.214 178.800 177.584 0.003 0.000 1.117 571 A CA 0.293 52.330 52.037 -0.001 0.000 0.785 571 A CB 1.136 20.130 19.000 -0.009 0.000 1.254 571 A HN 0.265 nan 8.150 nan 0.000 0.453 572 T N -1.639 112.923 114.554 0.014 0.000 3.026 572 T HA 0.133 4.483 4.350 0.000 0.000 0.245 572 T C 0.517 175.238 174.700 0.036 0.000 1.004 572 T CA 0.342 62.456 62.100 0.023 0.000 1.069 572 T CB -0.322 68.562 68.868 0.027 0.000 1.005 572 T HN 0.474 nan 8.240 nan 0.000 0.472 573 N N 1.408 120.137 118.700 0.048 0.000 2.414 573 N HA 0.320 5.060 4.740 0.000 0.000 0.256 573 N C 0.644 176.184 175.510 0.050 0.000 1.029 573 N CA -0.603 52.502 53.050 0.091 0.000 0.948 573 N CB 0.827 39.385 38.487 0.118 0.000 1.102 573 N HN 0.351 nan 8.380 nan 0.000 0.496 574 I N 3.771 124.332 120.570 -0.016 0.000 2.439 574 I HA -0.197 3.973 4.170 0.000 0.000 0.251 574 I C 0.646 176.631 176.117 -0.221 0.000 1.139 574 I CA 1.079 62.259 61.300 -0.199 0.000 1.438 574 I CB 0.046 37.801 38.000 -0.409 0.000 1.085 574 I HN 0.594 nan 8.210 nan 0.000 0.427 575 Y N 0.795 121.054 120.300 -0.069 0.000 2.483 575 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 575 Y C 2.399 178.298 175.900 -0.000 0.000 1.143 575 Y CA 1.433 59.528 58.100 -0.008 0.000 1.289 575 Y CB -0.585 37.918 38.460 0.072 0.000 0.983 575 Y HN 0.310 nan 8.280 nan 0.000 0.556 576 T N -4.296 110.329 114.554 0.119 0.000 3.186 576 T HA 0.261 4.611 4.350 0.000 0.000 0.257 576 T C 0.546 175.258 174.700 0.020 0.000 1.029 576 T CA 0.282 62.425 62.100 0.072 0.000 0.916 576 T CB 0.188 69.096 68.868 0.067 0.000 1.041 576 T HN 0.084 nan 8.240 nan 0.000 0.562 577 V N 0.703 120.605 119.914 -0.019 0.000 3.590 577 V HA 0.363 4.483 4.120 0.000 0.000 0.389 577 V C 1.034 177.077 176.094 -0.084 0.000 1.545 577 V CA -0.268 62.004 62.300 -0.046 0.000 1.448 577 V CB -0.180 31.614 31.823 -0.048 0.000 1.105 577 V HN 0.485 nan 8.190 nan 0.000 0.537 578 L N 0.746 121.915 121.223 -0.091 0.000 2.191 578 L HA -0.069 4.271 4.340 0.000 0.000 0.212 578 L C 2.185 179.000 176.870 -0.092 0.000 1.103 578 L CA 2.038 56.804 54.840 -0.123 0.000 0.769 578 L CB -0.400 41.594 42.059 -0.107 0.000 0.908 578 L HN 0.597 nan 8.230 nan 0.000 0.438 579 D N -0.847 119.516 120.400 -0.061 0.000 2.349 579 D HA -0.120 4.520 4.640 0.000 0.000 0.224 579 D C 1.511 177.778 176.300 -0.054 0.000 1.029 579 D CA 0.564 54.532 54.000 -0.052 0.000 0.879 579 D CB 0.018 40.798 40.800 -0.033 0.000 0.906 579 D HN 0.207 nan 8.370 nan 0.000 0.528 580 K N 0.100 120.463 120.400 -0.061 0.000 2.360 580 K HA 0.273 4.593 4.320 0.000 0.000 0.196 580 K C 0.744 177.301 176.600 -0.072 0.000 1.049 580 K CA -0.280 55.973 56.287 -0.057 0.000 1.049 580 K CB 1.425 33.897 32.500 -0.047 0.000 0.881 580 K HN 0.249 nan 8.250 nan 0.000 0.542 581 I N 3.288 123.801 120.570 -0.094 0.000 2.337 581 I HA 0.038 4.208 4.170 0.000 0.000 0.291 581 I C 0.240 176.292 176.117 -0.107 0.000 1.046 581 I CA -0.326 60.905 61.300 -0.115 0.000 1.324 581 I CB 0.575 38.479 38.000 -0.159 0.000 1.409 581 I HN -0.285 nan 8.210 nan 0.000 0.494 582 K N 7.292 127.635 120.400 -0.096 0.000 2.270 582 K HA 0.464 4.784 4.320 0.000 0.000 0.276 582 K C -0.385 176.157 176.600 -0.097 0.000 1.023 582 K CA -0.431 55.806 56.287 -0.083 0.000 0.955 582 K CB 1.383 33.843 32.500 -0.067 0.000 0.975 582 K HN 0.517 nan 8.250 nan 0.000 0.471 583 L N 2.526 123.699 121.223 -0.082 0.000 2.343 583 L HA 0.343 4.684 4.340 0.000 0.000 0.275 583 L C 0.052 176.885 176.870 -0.062 0.000 1.056 583 L CA -0.582 54.210 54.840 -0.081 0.000 0.804 583 L CB 1.080 43.100 42.059 -0.065 0.000 1.203 583 L HN 0.604 nan 8.230 nan 0.000 0.440 584 N N 0.410 119.073 118.700 -0.061 0.000 2.229 584 N HA 0.538 5.278 4.740 0.000 0.000 0.298 584 N C -0.744 174.747 175.510 -0.031 0.000 1.114 584 N CA -0.713 52.311 53.050 -0.043 0.000 0.776 584 N CB 1.938 40.397 38.487 -0.047 0.000 1.501 584 N HN 0.710 nan 8.380 nan 0.000 0.474 585 A N 1.455 124.264 122.820 -0.019 0.000 2.587 585 A HA 0.057 4.377 4.320 0.000 0.000 0.235 585 A C 0.473 178.051 177.584 -0.011 0.000 1.044 585 A CA 0.714 52.744 52.037 -0.011 0.000 0.754 585 A CB -0.244 18.752 19.000 -0.006 0.000 0.968 585 A HN 0.968 nan 8.150 nan 0.000 0.509 586 K N -0.135 120.262 120.400 -0.005 0.000 3.493 586 K HA -0.143 4.177 4.320 0.000 0.000 0.295 586 K C -0.044 176.558 176.600 0.004 0.000 1.356 586 K CA 1.168 57.456 56.287 0.002 0.000 0.942 586 K CB -1.859 30.641 32.500 0.000 0.000 1.365 586 K HN 0.790 nan 8.250 nan 0.000 0.472 587 M N 1.465 121.060 119.600 -0.009 0.000 2.238 587 M HA 0.099 4.580 4.480 0.000 0.000 0.347 587 M C -0.045 176.269 176.300 0.022 0.000 1.173 587 M CA 0.458 55.746 55.300 -0.019 0.000 1.147 587 M CB 0.425 32.987 32.600 -0.063 0.000 1.547 587 M HN 0.006 nan 8.290 nan 0.000 0.455 588 N N 4.379 123.112 118.700 0.054 0.000 2.491 588 N HA 0.523 5.263 4.740 0.000 0.000 0.274 588 N C -1.340 174.279 175.510 0.182 0.000 1.023 588 N CA -0.206 52.911 53.050 0.113 0.000 0.902 588 N CB 1.352 39.930 38.487 0.152 0.000 1.267 588 N HN 0.531 nan 8.380 nan 0.000 0.503 589 I N 1.644 122.315 120.570 0.168 0.000 2.474 589 I HA 0.417 4.587 4.170 0.000 0.000 0.294 589 I C -0.735 175.458 176.117 0.127 0.000 1.005 589 I CA -1.066 60.403 61.300 0.282 0.000 1.113 589 I CB 2.142 40.306 38.000 0.275 0.000 1.289 589 I HN 0.143 nan 8.210 nan 0.000 0.436 590 L N 7.794 129.077 121.223 0.101 0.000 2.356 590 L HA 0.623 4.963 4.340 0.000 0.000 0.277 590 L C -1.103 175.680 176.870 -0.145 0.000 0.996 590 L CA -0.141 54.666 54.840 -0.056 0.000 0.822 590 L CB 1.406 43.446 42.059 -0.032 0.000 1.256 590 L HN 0.404 nan 8.230 nan 0.000 0.413 591 I N 5.530 125.976 120.570 -0.207 0.000 2.411 591 I HA 0.518 4.688 4.170 0.000 0.000 0.284 591 I C -0.303 175.725 176.117 -0.148 0.000 1.012 591 I CA -0.546 60.593 61.300 -0.269 0.000 1.119 591 I CB 1.245 39.025 38.000 -0.367 0.000 1.261 591 I HN 0.583 nan 8.210 nan 0.000 0.448 592 R N 2.856 123.312 120.500 -0.073 0.000 2.892 592 R HA 0.403 4.743 4.340 0.000 0.000 0.265 592 R C -0.991 175.525 176.300 0.359 0.000 1.025 592 R CA -1.108 54.972 56.100 -0.034 0.000 0.982 592 R CB 1.700 31.738 30.300 -0.437 0.000 1.185 592 R HN 0.399 nan 8.270 nan 0.000 0.484 593 D N 1.392 122.070 120.400 0.464 0.000 2.383 593 D HA 0.020 4.661 4.640 0.000 0.000 0.252 593 D C 0.409 176.911 176.300 0.336 0.000 1.166 593 D CA 0.295 54.513 54.000 0.363 0.000 0.879 593 D CB 1.084 42.179 40.800 0.493 0.000 1.164 593 D HN 0.370 nan 8.370 nan 0.000 0.462 594 K N 2.950 123.408 120.400 0.096 0.000 2.103 594 K HA -0.147 4.174 4.320 0.000 0.000 0.207 594 K C 1.964 178.567 176.600 0.006 0.000 1.048 594 K CA 0.936 57.274 56.287 0.085 0.000 0.930 594 K CB 0.219 32.719 32.500 0.001 0.000 0.716 594 K HN 0.393 nan 8.250 nan 0.000 0.444 595 R N 0.125 120.525 120.500 -0.166 0.000 2.091 595 R HA -0.097 4.243 4.340 0.000 0.000 0.238 595 R C 0.690 176.649 176.300 -0.569 0.000 1.136 595 R CA 1.059 56.895 56.100 -0.441 0.000 0.959 595 R CB -0.312 29.498 30.300 -0.817 0.000 0.856 595 R HN 0.045 nan 8.270 nan 0.000 0.437 596 F N -0.332 119.447 119.950 -0.284 0.000 2.370 596 F HA 0.215 4.742 4.527 0.000 0.000 0.319 596 F C 0.596 176.020 175.800 -0.627 0.000 1.129 596 F CA -0.533 57.132 58.000 -0.558 0.000 1.109 596 F CB 0.584 39.231 39.000 -0.588 0.000 1.262 596 F HN -0.065 nan 8.300 nan 0.000 0.534 597 H N -0.231 118.631 119.070 -0.346 0.000 2.511 597 H HA 0.376 4.932 4.556 0.000 0.000 0.328 597 H C -1.404 173.695 175.328 -0.383 0.000 1.044 597 H CA -0.866 55.005 56.048 -0.296 0.000 1.212 597 H CB 0.922 30.611 29.762 -0.121 0.000 1.428 597 H HN 0.442 nan 8.280 nan 0.000 0.483 598 Y N 1.353 121.751 120.300 0.164 0.000 2.420 598 Y HA 0.126 4.676 4.550 0.000 0.000 0.334 598 Y C 0.583 176.514 175.900 0.050 0.000 1.094 598 Y CA -1.145 57.004 58.100 0.081 0.000 1.126 598 Y CB 0.868 39.362 38.460 0.057 0.000 1.217 598 Y HN 0.710 nan 8.280 nan 0.000 0.462 599 D N 0.379 120.884 120.400 0.175 0.000 2.348 599 D HA 0.130 4.770 4.640 0.000 0.000 0.272 599 D C 0.606 176.954 176.300 0.080 0.000 1.237 599 D CA -0.315 53.739 54.000 0.091 0.000 1.042 599 D CB 0.424 41.254 40.800 0.049 0.000 1.117 599 D HN 0.494 nan 8.370 nan 0.000 0.548 600 R N -1.092 119.431 120.500 0.038 0.000 2.307 600 R HA 0.108 4.448 4.340 0.000 0.000 0.199 600 R C 0.364 176.670 176.300 0.010 0.000 1.000 600 R CA 0.205 56.317 56.100 0.019 0.000 1.023 600 R CB -0.323 29.978 30.300 0.001 0.000 0.908 600 R HN 0.350 nan 8.270 nan 0.000 0.473 601 N N 1.086 119.798 118.700 0.021 0.000 2.235 601 N HA 0.031 4.771 4.740 0.000 0.000 0.209 601 N C -0.493 175.034 175.510 0.028 0.000 1.122 601 N CA 0.006 53.063 53.050 0.012 0.000 0.845 601 N CB 0.252 38.742 38.487 0.005 0.000 1.004 601 N HN 0.107 nan 8.380 nan 0.000 0.499 602 N N 0.785 119.513 118.700 0.046 0.000 2.725 602 N HA -0.196 4.544 4.740 0.000 0.000 0.251 602 N C -0.807 174.741 175.510 0.063 0.000 1.031 602 N CA 0.704 53.763 53.050 0.014 0.000 0.720 602 N CB -1.258 37.185 38.487 -0.073 0.000 0.930 602 N HN 0.416 nan 8.380 nan 0.000 0.543 603 I N 0.377 121.049 120.570 0.168 0.000 2.378 603 I HA 0.354 4.524 4.170 0.000 0.000 0.291 603 I C 0.848 177.109 176.117 0.240 0.000 0.992 603 I CA -0.843 60.556 61.300 0.165 0.000 1.154 603 I CB 1.707 39.743 38.000 0.059 0.000 1.315 603 I HN 0.118 nan 8.210 nan 0.000 0.448 604 A N 5.980 128.931 122.820 0.217 0.000 2.540 604 A HA 0.205 4.525 4.320 0.000 0.000 0.264 604 A C 0.908 178.445 177.584 -0.078 0.000 1.080 604 A CA 0.068 52.049 52.037 -0.093 0.000 0.776 604 A CB -0.203 18.619 19.000 -0.297 0.000 1.011 604 A HN 0.767 nan 8.150 nan 0.000 0.514 605 V N 0.731 120.605 119.914 -0.066 0.000 3.477 605 V HA 0.659 4.779 4.120 0.000 0.000 0.297 605 V C 0.682 176.764 176.094 -0.020 0.000 1.433 605 V CA 0.611 62.897 62.300 -0.025 0.000 1.052 605 V CB -0.727 31.098 31.823 0.003 0.000 0.895 605 V HN 1.584 nan 8.190 nan 0.000 0.438 606 G N -0.976 107.800 108.800 -0.041 0.000 2.348 606 G HA2 0.830 4.791 3.960 0.000 0.000 0.296 606 G HA3 0.830 4.791 3.960 0.000 0.000 0.296 606 G C -1.026 173.736 174.900 -0.230 0.000 1.258 606 G CA 0.321 45.390 45.100 -0.052 0.000 0.868 606 G HN 1.343 nan 8.290 nan 0.000 0.488 607 A N -1.205 121.355 122.820 -0.433 0.000 2.457 607 A HA 0.692 5.012 4.320 0.000 0.000 0.305 607 A C -1.937 175.346 177.584 -0.503 0.000 1.110 607 A CA -0.325 51.233 52.037 -0.799 0.000 0.616 607 A CB 0.376 19.092 19.000 -0.473 0.000 1.371 607 A HN 0.739 nan 8.150 nan 0.000 0.525 608 D N 0.735 120.929 120.400 -0.344 0.000 2.304 608 D HA 0.439 5.079 4.640 0.000 0.000 0.250 608 D C 0.864 177.130 176.300 -0.056 0.000 1.107 608 D CA -0.075 53.880 54.000 -0.076 0.000 0.885 608 D CB 1.021 41.787 40.800 -0.058 0.000 1.192 608 D HN 0.541 nan 8.370 nan 0.000 0.436 609 E N 0.735 120.936 120.200 0.001 0.000 2.114 609 E HA -0.239 4.111 4.350 0.000 0.000 0.199 609 E C 1.613 178.220 176.600 0.012 0.000 1.008 609 E CA 1.240 57.649 56.400 0.016 0.000 0.810 609 E CB -0.013 29.705 29.700 0.029 0.000 0.739 609 E HN 0.294 nan 8.360 nan 0.000 0.456 610 S N 0.570 116.266 115.700 -0.006 0.000 2.356 610 S HA -0.167 4.303 4.470 0.000 0.000 0.223 610 S C 2.414 177.002 174.600 -0.020 0.000 1.032 610 S CA 1.442 59.637 58.200 -0.009 0.000 1.005 610 S CB -0.395 62.792 63.200 -0.021 0.000 0.867 610 S HN 0.374 nan 8.310 nan 0.000 0.449 611 V N 0.129 120.005 119.914 -0.063 0.000 2.427 611 V HA -0.060 4.060 4.120 0.000 0.000 0.248 611 V C 2.015 178.080 176.094 -0.049 0.000 1.051 611 V CA 1.296 63.540 62.300 -0.094 0.000 1.048 611 V CB -1.140 30.562 31.823 -0.201 0.000 0.666 611 V HN 0.316 nan 8.190 nan 0.000 0.456 612 V N 1.097 121.005 119.914 -0.010 0.000 2.233 612 V HA -0.292 3.828 4.120 0.000 0.000 0.247 612 V C 2.848 179.077 176.094 0.224 0.000 1.050 612 V CA 2.873 65.229 62.300 0.094 0.000 1.010 612 V CB -0.960 30.934 31.823 0.120 0.000 0.637 612 V HN 0.572 nan 8.190 nan 0.000 0.444 613 K N -0.301 120.218 120.400 0.197 0.000 2.113 613 K HA -0.211 4.110 4.320 0.000 0.000 0.208 613 K C 2.085 178.786 176.600 0.168 0.000 1.047 613 K CA 1.512 57.937 56.287 0.230 0.000 0.928 613 K CB -0.309 32.262 32.500 0.119 0.000 0.716 613 K HN 0.435 nan 8.250 nan 0.000 0.446 614 E N 0.617 120.861 120.200 0.073 0.000 2.171 614 E HA -0.191 4.159 4.350 0.000 0.000 0.197 614 E C 1.976 178.580 176.600 0.006 0.000 0.997 614 E CA 1.305 57.721 56.400 0.027 0.000 0.810 614 E CB -0.134 29.560 29.700 -0.010 0.000 0.738 614 E HN 0.391 nan 8.360 nan 0.000 0.467 615 A N 0.439 123.234 122.820 -0.041 0.000 1.970 615 A HA -0.107 4.213 4.320 0.000 0.000 0.216 615 A C 1.459 178.933 177.584 -0.184 0.000 1.170 615 A CA 0.976 52.921 52.037 -0.152 0.000 0.645 615 A CB -0.539 18.303 19.000 -0.263 0.000 0.816 615 A HN 0.249 nan 8.150 nan 0.000 0.447 616 H N -1.385 117.739 119.070 0.089 0.000 2.539 616 H HA 0.180 4.736 4.556 0.000 0.000 0.267 616 H C 1.718 177.108 175.328 0.103 0.000 0.982 616 H CA 0.455 56.573 56.048 0.116 0.000 1.146 616 H CB 0.011 29.873 29.762 0.167 0.000 1.382 616 H HN 0.415 nan 8.280 nan 0.000 0.577 617 R N 1.449 122.038 120.500 0.149 0.000 2.377 617 R HA -0.082 4.259 4.340 0.000 0.000 0.207 617 R C 0.038 176.385 176.300 0.078 0.000 1.075 617 R CA 0.606 56.764 56.100 0.097 0.000 1.035 617 R CB 0.131 30.464 30.300 0.056 0.000 0.857 617 R HN 0.345 nan 8.270 nan 0.000 0.475 618 E N 0.855 121.105 120.200 0.084 0.000 2.546 618 E HA 0.144 4.494 4.350 0.000 0.000 0.227 618 E C -1.057 175.597 176.600 0.090 0.000 1.009 618 E CA -0.473 55.967 56.400 0.067 0.000 0.813 618 E CB 0.870 30.594 29.700 0.040 0.000 1.269 618 E HN -0.012 nan 8.360 nan 0.000 0.432 619 V N 4.174 124.154 119.914 0.111 0.000 2.953 619 V HA 0.163 4.283 4.120 0.000 0.000 0.304 619 V C 0.980 177.130 176.094 0.093 0.000 1.073 619 V CA -0.341 62.041 62.300 0.135 0.000 1.064 619 V CB 1.224 33.166 31.823 0.198 0.000 1.047 619 V HN 0.649 nan 8.190 nan 0.000 0.478 620 I N 0.895 121.518 120.570 0.087 0.000 3.882 620 I HA 0.243 4.413 4.170 0.000 0.000 0.252 620 I C 0.401 176.556 176.117 0.062 0.000 1.087 620 I CA 0.533 61.870 61.300 0.062 0.000 1.764 620 I CB -0.378 37.649 38.000 0.046 0.000 1.620 620 I HN 0.702 nan 8.210 nan 0.000 0.437 621 N N 1.902 120.638 118.700 0.060 0.000 2.746 621 N HA 0.160 4.900 4.740 0.000 0.000 0.250 621 N C -0.669 174.883 175.510 0.069 0.000 1.146 621 N CA -0.103 52.980 53.050 0.056 0.000 0.828 621 N CB 0.619 39.126 38.487 0.033 0.000 1.158 621 N HN 0.196 nan 8.380 nan 0.000 0.519 622 S N 0.821 116.578 115.700 0.095 0.000 2.580 622 S HA 0.759 5.229 4.470 0.000 0.000 0.274 622 S C 0.086 174.750 174.600 0.106 0.000 1.329 622 S CA -0.363 57.904 58.200 0.112 0.000 1.036 622 S CB 1.287 64.615 63.200 0.213 0.000 0.919 622 S HN 0.373 nan 8.310 nan 0.000 0.515 623 S N -0.078 115.695 115.700 0.121 0.000 2.757 623 S HA 0.536 5.006 4.470 0.000 0.000 0.285 623 S C 0.751 175.479 174.600 0.213 0.000 1.196 623 S CA -0.263 58.017 58.200 0.133 0.000 0.856 623 S CB 0.954 64.218 63.200 0.107 0.000 1.212 623 S HN 0.961 nan 8.310 nan 0.000 0.516 624 T N -1.333 113.336 114.554 0.192 0.000 3.060 624 T HA 0.268 4.618 4.350 0.000 0.000 0.249 624 T C 0.570 175.491 174.700 0.368 0.000 1.079 624 T CA 0.292 62.527 62.100 0.226 0.000 1.013 624 T CB -0.185 68.750 68.868 0.111 0.000 0.975 624 T HN 0.528 nan 8.240 nan 0.000 0.518 625 E N 0.761 121.125 120.200 0.273 0.000 2.364 625 E HA 0.469 4.819 4.350 0.000 0.000 0.196 625 E C 1.052 177.619 176.600 -0.055 0.000 0.990 625 E CA 0.016 56.534 56.400 0.197 0.000 0.886 625 E CB 0.555 30.338 29.700 0.138 0.000 0.866 625 E HN 0.633 nan 8.360 nan 0.000 0.493 626 G N 0.479 109.084 108.800 -0.325 0.000 2.328 626 G HA2 0.319 4.279 3.960 0.000 0.000 0.299 626 G HA3 0.319 4.279 3.960 0.000 0.000 0.299 626 G C -1.737 172.814 174.900 -0.581 0.000 1.435 626 G CA -1.053 43.354 45.100 -1.155 0.000 0.865 626 G HN -0.026 nan 8.290 nan 0.000 0.601 627 L N -0.145 120.648 121.223 -0.718 0.000 2.334 627 L HA 0.876 5.217 4.340 0.000 0.000 0.272 627 L C -0.395 176.396 176.870 -0.131 0.000 1.020 627 L CA -1.050 53.597 54.840 -0.323 0.000 0.812 627 L CB 2.061 43.872 42.059 -0.414 0.000 1.264 627 L HN 0.593 nan 8.230 nan 0.000 0.439 628 L N 4.349 125.579 121.223 0.011 0.000 2.438 628 L HA 0.733 5.073 4.340 0.000 0.000 0.270 628 L C -1.565 175.336 176.870 0.052 0.000 0.972 628 L CA -0.452 54.441 54.840 0.087 0.000 0.831 628 L CB 1.885 44.027 42.059 0.138 0.000 1.273 628 L HN 0.617 nan 8.230 nan 0.000 0.405 629 L N 1.455 122.707 121.223 0.049 0.000 2.549 629 L HA 0.572 4.912 4.340 0.000 0.000 0.259 629 L C -1.443 175.454 176.870 0.046 0.000 0.934 629 L CA -0.876 53.997 54.840 0.055 0.000 0.865 629 L CB 1.734 43.840 42.059 0.079 0.000 1.352 629 L HN 0.532 nan 8.230 nan 0.000 0.410 630 N N 2.976 121.698 118.700 0.036 0.000 2.416 630 N HA 0.388 5.128 4.740 0.000 0.000 0.265 630 N C -1.112 174.408 175.510 0.017 0.000 1.195 630 N CA 0.100 53.165 53.050 0.026 0.000 0.943 630 N CB 0.643 39.141 38.487 0.019 0.000 1.115 630 N HN 0.794 nan 8.380 nan 0.000 0.481 631 I N 1.906 122.484 120.570 0.014 0.000 2.509 631 I HA 0.215 4.385 4.170 0.000 0.000 0.293 631 I C -0.306 175.805 176.117 -0.009 0.000 1.020 631 I CA -0.916 60.375 61.300 -0.014 0.000 1.088 631 I CB 1.194 39.185 38.000 -0.015 0.000 1.267 631 I HN 0.371 nan 8.210 nan 0.000 0.430 632 D N 6.332 126.718 120.400 -0.024 0.000 2.586 632 D HA -0.106 4.534 4.640 0.000 0.000 0.234 632 D C 1.074 177.384 176.300 0.016 0.000 1.132 632 D CA 0.494 54.495 54.000 0.001 0.000 0.860 632 D CB 1.092 41.894 40.800 0.003 0.000 1.159 632 D HN 0.657 nan 8.370 nan 0.000 0.490 633 K N 2.731 123.144 120.400 0.023 0.000 2.147 633 K HA -0.179 4.141 4.320 0.000 0.000 0.205 633 K C 0.992 177.604 176.600 0.020 0.000 1.049 633 K CA 1.048 57.348 56.287 0.022 0.000 0.936 633 K CB 0.075 32.587 32.500 0.019 0.000 0.722 633 K HN 0.192 nan 8.250 nan 0.000 0.446 634 D N 1.301 121.723 120.400 0.036 0.000 2.149 634 D HA -0.112 4.528 4.640 0.000 0.000 0.198 634 D C 1.848 178.184 176.300 0.060 0.000 0.990 634 D CA 1.212 55.235 54.000 0.038 0.000 0.839 634 D CB -0.025 40.865 40.800 0.150 0.000 0.948 634 D HN 0.299 nan 8.370 nan 0.000 0.460 635 I N 0.111 120.748 120.570 0.112 0.000 2.333 635 I HA -0.111 4.059 4.170 0.000 0.000 0.246 635 I C 2.271 178.426 176.117 0.064 0.000 1.106 635 I CA 0.424 61.804 61.300 0.133 0.000 1.411 635 I CB -0.118 37.927 38.000 0.074 0.000 1.082 635 I HN -0.067 nan 8.210 nan 0.000 0.420 636 R N 1.182 121.710 120.500 0.047 0.000 2.153 636 R HA -0.227 4.113 4.340 0.000 0.000 0.252 636 R C 2.203 178.515 176.300 0.019 0.000 1.158 636 R CA 1.385 57.514 56.100 0.048 0.000 0.975 636 R CB -0.400 29.932 30.300 0.054 0.000 0.871 636 R HN 0.415 nan 8.270 nan 0.000 0.450 637 K N 0.742 121.136 120.400 -0.009 0.000 2.032 637 K HA -0.156 4.165 4.320 0.000 0.000 0.209 637 K C 2.121 178.700 176.600 -0.036 0.000 1.048 637 K CA 1.650 57.915 56.287 -0.037 0.000 0.927 637 K CB -0.269 32.175 32.500 -0.094 0.000 0.712 637 K HN 0.395 nan 8.250 nan 0.000 0.441 638 I N -1.083 119.469 120.570 -0.030 0.000 3.564 638 I HA 0.060 4.230 4.170 0.000 0.000 0.294 638 I C 0.157 176.261 176.117 -0.022 0.000 1.289 638 I CA 0.169 61.456 61.300 -0.021 0.000 1.325 638 I CB -0.063 37.950 38.000 0.022 0.000 1.039 638 I HN -0.097 nan 8.210 nan 0.000 0.474 639 L N 1.801 123.008 121.223 -0.026 0.000 2.282 639 L HA 0.300 4.640 4.340 0.000 0.000 0.288 639 L C 1.349 178.181 176.870 -0.063 0.000 1.033 639 L CA -0.373 54.422 54.840 -0.075 0.000 0.807 639 L CB 1.914 43.906 42.059 -0.112 0.000 1.209 639 L HN 0.217 nan 8.230 nan 0.000 0.423 640 S N 0.839 116.495 115.700 -0.075 0.000 2.470 640 S HA 0.404 4.875 4.470 0.000 0.000 0.222 640 S C 0.697 175.273 174.600 -0.040 0.000 1.024 640 S CA 0.263 58.454 58.200 -0.015 0.000 0.931 640 S CB 0.613 63.837 63.200 0.040 0.000 0.791 640 S HN 0.855 nan 8.310 nan 0.000 0.513 641 G N -0.723 107.987 108.800 -0.151 0.000 2.325 641 G HA2 0.480 4.440 3.960 0.000 0.000 0.295 641 G HA3 0.480 4.440 3.960 0.000 0.000 0.295 641 G C -2.092 172.603 174.900 -0.341 0.000 1.274 641 G CA -0.973 44.049 45.100 -0.129 0.000 0.857 641 G HN 0.189 nan 8.290 nan 0.000 0.499 642 Y N -0.829 119.454 120.300 -0.028 0.000 2.633 642 Y HA 0.793 5.343 4.550 0.000 0.000 0.339 642 Y C 0.450 176.326 175.900 -0.040 0.000 1.045 642 Y CA -0.871 57.210 58.100 -0.033 0.000 1.098 642 Y CB 2.520 40.977 38.460 -0.005 0.000 1.296 642 Y HN 0.709 nan 8.280 nan 0.000 0.494 643 I N 0.140 120.796 120.570 0.144 0.000 2.769 643 I HA 0.816 4.986 4.170 0.000 0.000 0.298 643 I C -2.037 174.225 176.117 0.241 0.000 1.128 643 I CA -1.049 60.314 61.300 0.105 0.000 1.031 643 I CB 2.314 40.300 38.000 -0.023 0.000 1.235 643 I HN 0.443 nan 8.210 nan 0.000 0.423 644 V N 6.219 126.234 119.914 0.169 0.000 2.525 644 V HA 0.598 4.718 4.120 0.000 0.000 0.299 644 V C -0.790 175.338 176.094 0.057 0.000 1.034 644 V CA 0.092 62.465 62.300 0.121 0.000 0.863 644 V CB 1.781 33.610 31.823 0.011 0.000 0.999 644 V HN 1.000 nan 8.190 nan 0.000 0.423 645 E N 6.730 126.962 120.200 0.053 0.000 2.212 645 E HA 0.626 4.976 4.350 0.000 0.000 0.268 645 E C -1.083 175.487 176.600 -0.051 0.000 0.902 645 E CA -1.074 55.331 56.400 0.009 0.000 0.779 645 E CB 2.629 32.357 29.700 0.048 0.000 1.172 645 E HN 0.665 nan 8.360 nan 0.000 0.409 646 I N 2.207 122.739 120.570 -0.064 0.000 2.312 646 I HA 0.161 4.331 4.170 0.000 0.000 0.291 646 I C 0.249 176.289 176.117 -0.129 0.000 1.031 646 I CA -0.391 60.855 61.300 -0.090 0.000 1.293 646 I CB 0.928 38.877 38.000 -0.085 0.000 1.403 646 I HN 0.611 nan 8.210 nan 0.000 0.484 647 E N 5.805 125.931 120.200 -0.124 0.000 2.216 647 E HA 0.172 4.522 4.350 0.000 0.000 0.279 647 E C -0.844 175.604 176.600 -0.254 0.000 0.997 647 E CA -0.745 55.569 56.400 -0.142 0.000 0.817 647 E CB 1.327 30.980 29.700 -0.079 0.000 1.096 647 E HN 0.455 nan 8.360 nan 0.000 0.393 648 D N 1.800 122.011 120.400 -0.315 0.000 2.384 648 D HA 0.047 4.687 4.640 0.000 0.000 0.244 648 D C 0.783 177.083 176.300 -0.000 0.000 1.251 648 D CA 0.129 53.890 54.000 -0.400 0.000 0.961 648 D CB 1.264 41.901 40.800 -0.271 0.000 1.116 648 D HN 0.420 nan 8.370 nan 0.000 0.484 649 T N 0.064 114.741 114.554 0.205 0.000 3.023 649 T HA -0.047 4.303 4.350 0.000 0.000 0.266 649 T C 1.288 176.036 174.700 0.081 0.000 1.093 649 T CA 0.757 62.968 62.100 0.185 0.000 1.129 649 T CB 0.125 69.117 68.868 0.206 0.000 0.899 649 T HN 0.376 nan 8.240 nan 0.000 0.491 650 E N 0.326 120.556 120.200 0.050 0.000 2.447 650 E HA 0.275 4.625 4.350 0.000 0.000 0.195 650 E C 1.270 177.871 176.600 0.003 0.000 1.028 650 E CA 0.158 56.572 56.400 0.023 0.000 0.876 650 E CB 0.435 30.146 29.700 0.019 0.000 0.885 650 E HN 0.496 nan 8.360 nan 0.000 0.500 651 G N 1.846 110.639 108.800 -0.012 0.000 2.157 651 G HA2 -0.179 3.781 3.960 0.000 0.000 0.118 651 G HA3 -0.179 3.781 3.960 0.000 0.000 0.118 651 G C -0.253 174.624 174.900 -0.039 0.000 1.032 651 G CA -0.220 44.867 45.100 -0.023 0.000 0.697 651 G HN 0.192 nan 8.290 nan 0.000 0.495 652 L N 0.134 121.319 121.223 -0.064 0.000 2.399 652 L HA 0.873 5.213 4.340 0.000 0.000 0.266 652 L C -0.039 176.776 176.870 -0.091 0.000 1.114 652 L CA -0.659 54.136 54.840 -0.075 0.000 0.804 652 L CB 0.761 42.764 42.059 -0.094 0.000 1.146 652 L HN 0.082 nan 8.230 nan 0.000 0.451 653 K N 3.456 123.816 120.400 -0.068 0.000 2.443 653 K HA 0.347 4.667 4.320 0.000 0.000 0.252 653 K C -1.416 175.154 176.600 -0.049 0.000 0.933 653 K CA -0.565 55.686 56.287 -0.059 0.000 0.792 653 K CB 2.017 34.501 32.500 -0.027 0.000 1.185 653 K HN 0.520 nan 8.250 nan 0.000 0.425 654 E N 3.433 123.600 120.200 -0.053 0.000 2.675 654 E HA 0.089 4.439 4.350 0.000 0.000 0.236 654 E C -1.175 175.413 176.600 -0.019 0.000 1.059 654 E CA -0.504 55.874 56.400 -0.036 0.000 0.775 654 E CB 1.528 31.200 29.700 -0.047 0.000 1.356 654 E HN 0.373 nan 8.360 nan 0.000 0.403 655 V N 6.016 125.931 119.914 0.001 0.000 2.599 655 V HA -0.023 4.097 4.120 0.000 0.000 0.300 655 V C 1.194 177.291 176.094 0.005 0.000 1.034 655 V CA 0.640 62.949 62.300 0.015 0.000 1.115 655 V CB 0.722 32.561 31.823 0.028 0.000 0.934 655 V HN 0.891 nan 8.190 nan 0.000 0.485 656 I N 5.160 125.734 120.570 0.006 0.000 2.676 656 I HA -0.006 4.164 4.170 0.000 0.000 0.259 656 I C 0.475 176.605 176.117 0.022 0.000 1.194 656 I CA 0.835 62.144 61.300 0.015 0.000 1.473 656 I CB 0.096 38.104 38.000 0.014 0.000 1.096 656 I HN 0.968 nan 8.210 nan 0.000 0.443 657 N N -0.107 118.591 118.700 -0.004 0.000 2.716 657 N HA 0.120 4.860 4.740 0.000 0.000 0.253 657 N C -0.879 174.583 175.510 -0.081 0.000 1.170 657 N CA -0.627 52.386 53.050 -0.062 0.000 0.807 657 N CB 0.531 38.936 38.487 -0.136 0.000 1.183 657 N HN -0.120 nan 8.380 nan 0.000 0.524 658 D N 1.040 121.405 120.400 -0.059 0.000 2.870 658 D HA 0.163 4.803 4.640 0.000 0.000 0.241 658 D C -0.491 175.770 176.300 -0.065 0.000 1.234 658 D CA 0.071 54.044 54.000 -0.045 0.000 0.844 658 D CB 0.134 40.922 40.800 -0.020 0.000 1.051 658 D HN 0.378 nan 8.370 nan 0.000 0.469 659 R N -0.163 120.261 120.500 -0.127 0.000 2.750 659 R HA 0.174 4.514 4.340 0.000 0.000 0.281 659 R C 0.523 176.711 176.300 -0.186 0.000 0.972 659 R CA -0.826 55.164 56.100 -0.184 0.000 0.912 659 R CB 0.957 31.083 30.300 -0.290 0.000 1.187 659 R HN 0.141 nan 8.270 nan 0.000 0.464 660 Y N -0.204 120.058 120.300 -0.063 0.000 2.497 660 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 660 Y C 0.499 176.366 175.900 -0.055 0.000 1.137 660 Y CA 0.904 58.981 58.100 -0.037 0.000 1.285 660 Y CB -0.187 38.274 38.460 0.002 0.000 0.991 660 Y HN 0.522 nan 8.280 nan 0.000 0.556 661 D N -0.574 119.501 120.400 -0.541 0.000 2.559 661 D HA 0.145 4.785 4.640 0.000 0.000 0.234 661 D C 0.364 176.423 176.300 -0.402 0.000 1.226 661 D CA 0.012 53.757 54.000 -0.426 0.000 0.830 661 D CB -0.526 39.977 40.800 -0.495 0.000 1.028 661 D HN 0.461 nan 8.370 nan 0.000 0.492 662 M N 0.569 119.885 119.600 -0.474 0.000 2.869 662 M HA 0.296 4.777 4.480 0.000 0.000 0.353 662 M C 0.445 176.409 176.300 -0.560 0.000 1.224 662 M CA -0.058 54.722 55.300 -0.868 0.000 0.917 662 M CB 0.754 32.707 32.600 -1.077 0.000 1.322 662 M HN 0.033 nan 8.290 nan 0.000 0.516 663 L N 0.370 121.438 121.223 -0.258 0.000 2.513 663 L HA 0.067 4.407 4.340 0.000 0.000 0.222 663 L C 1.186 178.070 176.870 0.023 0.000 1.096 663 L CA 0.055 54.841 54.840 -0.090 0.000 0.857 663 L CB -0.334 41.684 42.059 -0.068 0.000 1.026 663 L HN 0.472 nan 8.230 nan 0.000 0.469 664 N N 2.626 121.348 118.700 0.037 0.000 3.127 664 N HA -0.052 4.689 4.740 0.000 0.000 0.317 664 N C 0.747 176.366 175.510 0.182 0.000 1.242 664 N CA 0.256 53.371 53.050 0.109 0.000 1.203 664 N CB -0.162 38.377 38.487 0.087 0.000 1.462 664 N HN 0.592 nan 8.380 nan 0.000 0.546 665 I N -3.939 116.730 120.570 0.164 0.000 4.035 665 I HA 0.216 4.386 4.170 0.000 0.000 0.321 665 I C 0.552 176.656 176.117 -0.022 0.000 1.289 665 I CA -0.460 60.895 61.300 0.093 0.000 1.236 665 I CB 0.128 38.184 38.000 0.093 0.000 1.076 665 I HN 0.076 nan 8.210 nan 0.000 0.418 666 S N 2.314 118.057 115.700 0.072 0.000 2.528 666 S HA 0.427 4.897 4.470 0.000 0.000 0.277 666 S C 0.126 174.755 174.600 0.049 0.000 1.297 666 S CA -0.091 58.138 58.200 0.048 0.000 1.052 666 S CB 0.245 63.619 63.200 0.290 0.000 0.917 666 S HN 0.564 nan 8.310 nan 0.000 0.492 667 S N 5.535 121.251 115.700 0.028 0.000 2.619 667 S HA 0.432 4.902 4.470 0.000 0.000 0.280 667 S C -0.633 174.013 174.600 0.077 0.000 1.150 667 S CA -0.925 57.310 58.200 0.059 0.000 0.978 667 S CB 0.776 64.017 63.200 0.069 0.000 1.041 667 S HN 0.770 nan 8.310 nan 0.000 0.485 668 L N 2.856 124.116 121.223 0.061 0.000 2.485 668 L HA 0.345 4.685 4.340 0.000 0.000 0.275 668 L C 0.526 177.424 176.870 0.046 0.000 1.207 668 L CA -0.069 54.802 54.840 0.052 0.000 0.855 668 L CB 0.567 42.648 42.059 0.036 0.000 1.114 668 L HN 0.818 nan 8.230 nan 0.000 0.485 669 R N 2.345 122.869 120.500 0.039 0.000 2.494 669 R HA 0.162 4.503 4.340 0.000 0.000 0.305 669 R C 0.921 177.221 176.300 -0.000 0.000 0.959 669 R CA -0.561 55.547 56.100 0.015 0.000 0.864 669 R CB 1.401 31.705 30.300 0.005 0.000 1.159 669 R HN 0.726 nan 8.270 nan 0.000 0.446 670 Q N 1.843 121.637 119.800 -0.011 0.000 2.443 670 Q HA -0.218 4.122 4.340 0.000 0.000 0.213 670 Q C 0.380 176.372 176.000 -0.014 0.000 0.982 670 Q CA 2.067 57.862 55.803 -0.013 0.000 0.894 670 Q CB -0.145 28.582 28.738 -0.018 0.000 0.947 670 Q HN 0.773 nan 8.270 nan 0.000 0.480 671 D N 0.283 120.672 120.400 -0.018 0.000 2.310 671 D HA -0.039 4.601 4.640 0.000 0.000 0.212 671 D C 1.186 177.481 176.300 -0.008 0.000 0.965 671 D CA 1.144 55.133 54.000 -0.018 0.000 0.879 671 D CB -0.027 40.756 40.800 -0.028 0.000 0.921 671 D HN 0.413 nan 8.370 nan 0.000 0.510 672 G N -0.696 108.103 108.800 -0.001 0.000 2.143 672 G HA2 -0.190 3.770 3.960 0.000 0.000 0.175 672 G HA3 -0.190 3.770 3.960 0.000 0.000 0.175 672 G C -0.056 174.851 174.900 0.013 0.000 1.004 672 G CA -0.070 45.033 45.100 0.005 0.000 0.671 672 G HN 0.479 nan 8.290 nan 0.000 0.512 673 K N -0.059 120.351 120.400 0.017 0.000 2.495 673 K HA 0.699 5.019 4.320 0.000 0.000 0.268 673 K C -0.063 176.566 176.600 0.048 0.000 1.008 673 K CA -0.363 55.942 56.287 0.030 0.000 0.882 673 K CB 1.766 34.282 32.500 0.026 0.000 1.443 673 K HN 0.274 nan 8.250 nan 0.000 0.447 674 T N -1.462 113.128 114.554 0.060 0.000 2.907 674 T HA 0.589 4.939 4.350 0.000 0.000 0.284 674 T C -0.726 174.037 174.700 0.105 0.000 1.004 674 T CA -0.620 61.525 62.100 0.074 0.000 1.063 674 T CB 0.571 69.479 68.868 0.066 0.000 0.992 674 T HN 0.437 nan 8.240 nan 0.000 0.483 675 F N 2.776 122.674 119.950 -0.087 0.000 2.539 675 F HA 0.607 5.134 4.527 0.000 0.000 0.328 675 F C -1.127 174.553 175.800 -0.199 0.000 1.148 675 F CA -1.877 56.037 58.000 -0.143 0.000 0.940 675 F CB 0.876 39.804 39.000 -0.120 0.000 1.194 675 F HN 0.606 nan 8.300 nan 0.000 0.438 676 I N 5.131 125.156 120.570 -0.908 0.000 2.428 676 I HA 0.204 4.374 4.170 0.000 0.000 0.289 676 I C -0.502 174.737 176.117 -1.462 0.000 1.019 676 I CA -0.202 60.514 61.300 -0.974 0.000 1.351 676 I CB 0.955 38.467 38.000 -0.815 0.000 1.412 676 I HN 0.490 nan 8.210 nan 0.000 0.513 677 D N 6.089 125.919 120.400 -0.950 0.000 2.461 677 D HA 0.220 4.860 4.640 0.000 0.000 0.240 677 D C 0.461 176.560 176.300 -0.335 0.000 1.094 677 D CA -0.458 53.099 54.000 -0.738 0.000 0.868 677 D CB 0.871 41.440 40.800 -0.385 0.000 1.062 677 D HN 0.210 nan 8.370 nan 0.000 0.530 678 F N 2.543 122.391 119.950 -0.170 0.000 2.186 678 F HA -0.028 4.499 4.527 0.000 0.000 0.299 678 F C 2.216 178.005 175.800 -0.018 0.000 1.090 678 F CA 0.711 58.670 58.000 -0.069 0.000 1.307 678 F CB -0.476 38.489 39.000 -0.058 0.000 1.019 678 F HN 0.311 nan 8.300 nan 0.000 0.489 679 K N 0.637 121.115 120.400 0.131 0.000 2.074 679 K HA -0.258 4.062 4.320 0.000 0.000 0.209 679 K C 2.056 178.664 176.600 0.014 0.000 1.048 679 K CA 1.677 58.011 56.287 0.078 0.000 0.926 679 K CB -0.360 32.172 32.500 0.053 0.000 0.713 679 K HN 0.188 nan 8.250 nan 0.000 0.444 680 K N 0.523 120.897 120.400 -0.045 0.000 2.052 680 K HA -0.224 4.096 4.320 0.000 0.000 0.215 680 K C 0.958 177.351 176.600 -0.345 0.000 1.053 680 K CA 1.871 58.031 56.287 -0.212 0.000 0.934 680 K CB -0.110 32.240 32.500 -0.250 0.000 0.717 680 K HN 0.202 nan 8.250 nan 0.000 0.450 681 Y N -0.868 119.445 120.300 0.022 0.000 2.636 681 Y HA 0.204 4.754 4.550 0.000 0.000 0.260 681 Y C 0.358 176.274 175.900 0.026 0.000 1.177 681 Y CA -0.465 57.644 58.100 0.016 0.000 1.209 681 Y CB 0.586 39.050 38.460 0.008 0.000 1.166 681 Y HN 0.092 nan 8.280 nan 0.000 0.531 682 N N 1.118 119.895 118.700 0.127 0.000 2.538 682 N HA 0.078 4.819 4.740 0.000 0.000 0.291 682 N C -1.087 174.460 175.510 0.062 0.000 1.323 682 N CA -0.037 53.073 53.050 0.100 0.000 0.934 682 N CB -0.468 38.086 38.487 0.112 0.000 1.255 682 N HN 0.066 nan 8.380 nan 0.000 0.509 683 D N 1.293 121.717 120.400 0.040 0.000 2.689 683 D HA -0.258 4.382 4.640 0.000 0.000 0.237 683 D C 0.288 176.596 176.300 0.014 0.000 1.148 683 D CA 1.298 55.309 54.000 0.018 0.000 0.656 683 D CB -1.115 39.697 40.800 0.021 0.000 1.050 683 D HN 0.752 nan 8.370 nan 0.000 0.426 684 K N -2.502 117.900 120.400 0.003 0.000 3.185 684 K HA -0.293 4.027 4.320 0.000 0.000 0.298 684 K C -0.618 176.002 176.600 0.033 0.000 1.178 684 K CA 1.328 57.619 56.287 0.007 0.000 0.882 684 K CB -1.665 30.832 32.500 -0.005 0.000 1.218 684 K HN 0.531 nan 8.250 nan 0.000 0.454 685 L N 0.539 121.792 121.223 0.050 0.000 2.334 685 L HA 0.526 4.866 4.340 0.000 0.000 0.276 685 L C -2.156 174.774 176.870 0.100 0.000 1.014 685 L CA -2.856 52.024 54.840 0.067 0.000 0.815 685 L CB 1.500 43.593 42.059 0.057 0.000 1.268 685 L HN -0.148 nan 8.230 nan 0.000 0.428 686 P HA -0.050 nan 4.420 nan 0.000 0.266 686 P C -0.331 177.052 177.300 0.138 0.000 1.193 686 P CA -0.174 63.014 63.100 0.146 0.000 0.770 686 P CB 0.496 32.272 31.700 0.126 0.000 0.836 687 L N 4.506 125.802 121.223 0.122 0.000 2.654 687 L HA 0.004 4.344 4.340 0.000 0.000 0.271 687 L C 0.029 176.935 176.870 0.060 0.000 1.169 687 L CA -0.297 54.558 54.840 0.026 0.000 0.947 687 L CB -0.497 41.436 42.059 -0.211 0.000 1.232 687 L HN 0.333 nan 8.230 nan 0.000 0.486 688 Y N 6.990 127.290 120.300 -0.000 0.000 2.620 688 Y HA 0.258 4.808 4.550 0.000 0.000 0.330 688 Y C 0.311 176.224 175.900 0.021 0.000 1.186 688 Y CA -0.514 57.596 58.100 0.016 0.000 1.467 688 Y CB 0.408 38.880 38.460 0.021 0.000 1.262 688 Y HN 0.509 nan 8.280 nan 0.000 0.550 689 I N 3.937 124.067 120.570 -0.733 0.000 2.503 689 I HA 0.358 4.528 4.170 0.000 0.000 0.277 689 I C 0.784 176.431 176.117 -0.783 0.000 1.078 689 I CA -0.379 60.586 61.300 -0.559 0.000 1.184 689 I CB 1.053 38.903 38.000 -0.250 0.000 1.353 689 I HN 0.690 nan 8.210 nan 0.000 0.490 690 S N 4.842 120.077 115.700 -0.774 0.000 2.426 690 S HA -0.210 4.260 4.470 0.000 0.000 0.220 690 S C 0.995 175.507 174.600 -0.147 0.000 1.040 690 S CA 1.644 59.684 58.200 -0.268 0.000 1.094 690 S CB -0.172 63.175 63.200 0.245 0.000 1.072 690 S HN 0.805 nan 8.310 nan 0.000 0.415 691 N N 1.075 119.675 118.700 -0.167 0.000 2.469 691 N HA 0.423 5.163 4.740 0.000 0.000 0.253 691 N C -2.551 172.626 175.510 -0.554 0.000 0.970 691 N CA -2.363 50.405 53.050 -0.469 0.000 0.940 691 N CB 1.676 39.705 38.487 -0.764 0.000 1.128 691 N HN 0.041 nan 8.380 nan 0.000 0.503 692 P HA -0.041 nan 4.420 nan 0.000 0.236 692 P C 0.481 177.741 177.300 -0.067 0.000 1.172 692 P CA 0.642 63.672 63.100 -0.117 0.000 0.759 692 P CB 0.333 32.049 31.700 0.027 0.000 0.843 693 N N 0.352 118.909 118.700 -0.238 0.000 2.131 693 N HA -0.093 4.647 4.740 0.000 0.000 0.190 693 N C 0.250 175.696 175.510 -0.107 0.000 1.055 693 N CA 0.483 53.464 53.050 -0.115 0.000 0.853 693 N CB -0.834 37.546 38.487 -0.179 0.000 1.035 693 N HN 0.137 nan 8.380 nan 0.000 0.440 694 Y N 1.087 121.391 120.300 0.008 0.000 2.620 694 Y HA 0.109 4.659 4.550 0.000 0.000 0.330 694 Y C 0.603 176.471 175.900 -0.054 0.000 1.186 694 Y CA -1.208 56.879 58.100 -0.021 0.000 1.467 694 Y CB -0.098 38.350 38.460 -0.019 0.000 1.262 694 Y HN 0.074 nan 8.280 nan 0.000 0.550 695 K N 1.898 122.379 120.400 0.135 0.000 2.258 695 K HA 0.492 4.812 4.320 0.000 0.000 0.264 695 K C -1.155 175.464 176.600 0.033 0.000 1.007 695 K CA -0.793 55.510 56.287 0.027 0.000 0.941 695 K CB 1.222 33.698 32.500 -0.039 0.000 0.966 695 K HN 0.562 nan 8.250 nan 0.000 0.480 696 V N 3.291 123.207 119.914 0.003 0.000 2.333 696 V HA 0.124 4.244 4.120 0.000 0.000 0.274 696 V C -0.539 175.551 176.094 -0.007 0.000 1.028 696 V CA -0.995 61.290 62.300 -0.024 0.000 0.851 696 V CB 0.737 32.521 31.823 -0.064 0.000 1.000 696 V HN 0.764 nan 8.190 nan 0.000 0.456 697 N N 3.498 122.166 118.700 -0.053 0.000 2.524 697 N HA 0.633 5.373 4.740 0.000 0.000 0.283 697 N C -0.691 174.800 175.510 -0.032 0.000 1.142 697 N CA -0.226 52.776 53.050 -0.081 0.000 0.984 697 N CB 2.175 40.509 38.487 -0.254 0.000 1.155 697 N HN 0.378 nan 8.380 nan 0.000 0.467 698 V N 2.511 122.455 119.914 0.049 0.000 2.733 698 V HA 0.552 4.672 4.120 0.000 0.000 0.306 698 V C -1.080 175.202 176.094 0.313 0.000 1.084 698 V CA -0.786 61.620 62.300 0.178 0.000 0.905 698 V CB 1.385 33.257 31.823 0.082 0.000 1.010 698 V HN 0.726 nan 8.190 nan 0.000 0.424 699 Y N 1.840 122.210 120.300 0.117 0.000 2.641 699 Y HA 0.894 5.444 4.550 0.000 0.000 0.333 699 Y C -0.251 175.715 175.900 0.110 0.000 1.174 699 Y CA -1.318 56.841 58.100 0.098 0.000 1.057 699 Y CB 1.437 39.921 38.460 0.040 0.000 1.322 699 Y HN 0.732 nan 8.280 nan 0.000 0.457 700 A N 1.414 124.256 122.820 0.037 0.000 2.242 700 A HA 0.747 5.067 4.320 0.000 0.000 0.304 700 A C -1.050 176.354 177.584 -0.299 0.000 1.100 700 A CA -0.595 51.236 52.037 -0.342 0.000 0.860 700 A CB 1.570 20.169 19.000 -0.668 0.000 1.168 700 A HN 1.063 nan 8.150 nan 0.000 0.503 701 V N 0.097 119.824 119.914 -0.311 0.000 2.656 701 V HA 0.570 4.691 4.120 0.000 0.000 0.307 701 V C 0.106 176.110 176.094 -0.150 0.000 1.051 701 V CA -0.261 61.916 62.300 -0.205 0.000 0.893 701 V CB 1.796 33.516 31.823 -0.172 0.000 0.999 701 V HN 0.985 nan 8.190 nan 0.000 0.426 702 T N 5.794 120.290 114.554 -0.096 0.000 2.918 702 T HA 0.188 4.538 4.350 0.000 0.000 0.302 702 T C 1.230 175.902 174.700 -0.046 0.000 1.045 702 T CA -0.134 61.930 62.100 -0.059 0.000 1.114 702 T CB 1.019 69.871 68.868 -0.027 0.000 0.965 702 T HN 0.801 nan 8.240 nan 0.000 0.540 703 K N 1.411 121.791 120.400 -0.033 0.000 2.152 703 K HA -0.158 4.162 4.320 0.000 0.000 0.206 703 K C 2.225 178.806 176.600 -0.031 0.000 1.048 703 K CA 1.574 57.846 56.287 -0.025 0.000 0.933 703 K CB 0.063 32.553 32.500 -0.017 0.000 0.721 703 K HN 0.756 nan 8.250 nan 0.000 0.447 704 E N 0.328 120.516 120.200 -0.021 0.000 2.285 704 E HA -0.105 4.245 4.350 0.000 0.000 0.194 704 E C 0.879 177.458 176.600 -0.035 0.000 0.997 704 E CA 0.794 57.181 56.400 -0.022 0.000 0.845 704 E CB -0.127 29.576 29.700 0.006 0.000 0.782 704 E HN 0.320 nan 8.360 nan 0.000 0.491 705 N N 1.044 119.723 118.700 -0.034 0.000 2.314 705 N HA 0.031 4.771 4.740 0.000 0.000 0.200 705 N C -0.429 175.048 175.510 -0.055 0.000 1.135 705 N CA 0.114 53.137 53.050 -0.045 0.000 0.835 705 N CB 0.589 39.050 38.487 -0.043 0.000 0.989 705 N HN 0.037 nan 8.380 nan 0.000 0.478 706 T N 1.737 116.257 114.554 -0.057 0.000 2.817 706 T HA 0.347 4.697 4.350 0.000 0.000 0.293 706 T C 0.444 175.084 174.700 -0.100 0.000 0.964 706 T CA -0.061 62.011 62.100 -0.047 0.000 1.085 706 T CB 1.515 70.369 68.868 -0.024 0.000 0.921 706 T HN 0.006 nan 8.240 nan 0.000 0.502 707 I N 4.171 124.701 120.570 -0.067 0.000 2.359 707 I HA 0.334 4.505 4.170 0.000 0.000 0.294 707 I C 1.328 177.314 176.117 -0.219 0.000 0.987 707 I CA -0.544 60.661 61.300 -0.159 0.000 1.225 707 I CB 1.554 39.472 38.000 -0.137 0.000 1.366 707 I HN 0.727 nan 8.210 nan 0.000 0.466 708 I N 1.894 122.205 120.570 -0.432 0.000 3.708 708 I HA 0.326 4.496 4.170 0.000 0.000 0.302 708 I C -0.021 175.778 176.117 -0.530 0.000 1.255 708 I CA 0.302 61.309 61.300 -0.489 0.000 1.362 708 I CB 0.256 37.898 38.000 -0.596 0.000 1.100 708 I HN 0.417 nan 8.210 nan 0.000 0.434 709 N N 1.272 119.516 118.700 -0.761 0.000 2.321 709 N HA 0.522 5.262 4.740 0.000 0.000 0.290 709 N C -2.822 172.173 175.510 -0.859 0.000 1.212 709 N CA -1.816 50.770 53.050 -0.773 0.000 0.767 709 N CB 1.450 39.694 38.487 -0.405 0.000 1.494 709 N HN -0.156 nan 8.380 nan 0.000 0.479 710 P HA 0.063 nan 4.420 nan 0.000 0.268 710 P C -0.055 177.152 177.300 -0.155 0.000 1.205 710 P CA -0.140 62.857 63.100 -0.171 0.000 0.771 710 P CB 0.324 32.043 31.700 0.031 0.000 0.858 711 S N 1.835 117.476 115.700 -0.100 0.000 2.592 711 S HA -0.046 4.424 4.470 0.000 0.000 0.256 711 S C 1.454 176.018 174.600 -0.059 0.000 1.369 711 S CA 0.048 58.199 58.200 -0.083 0.000 0.984 711 S CB 0.109 63.279 63.200 -0.051 0.000 0.919 711 S HN 0.633 nan 8.310 nan 0.000 0.576 712 E N 1.546 121.715 120.200 -0.052 0.000 2.114 712 E HA -0.359 3.991 4.350 0.000 0.000 0.199 712 E C 1.498 178.084 176.600 -0.023 0.000 1.008 712 E CA 2.010 58.388 56.400 -0.038 0.000 0.810 712 E CB -1.057 28.623 29.700 -0.033 0.000 0.739 712 E HN 0.859 nan 8.360 nan 0.000 0.456 713 N N 0.565 119.254 118.700 -0.018 0.000 2.120 713 N HA -0.046 4.694 4.740 0.000 0.000 0.188 713 N C 1.469 176.979 175.510 0.000 0.000 1.024 713 N CA 1.027 54.073 53.050 -0.007 0.000 0.852 713 N CB -0.153 38.332 38.487 -0.003 0.000 1.003 713 N HN 0.443 nan 8.380 nan 0.000 0.424 714 G N 0.385 109.186 108.800 0.001 0.000 2.205 714 G HA2 -0.227 3.733 3.960 0.000 0.000 0.180 714 G HA3 -0.227 3.733 3.960 0.000 0.000 0.180 714 G C -0.592 174.329 174.900 0.035 0.000 1.004 714 G CA -0.123 44.988 45.100 0.017 0.000 0.670 714 G HN 0.420 nan 8.290 nan 0.000 0.496 715 D N 0.996 121.411 120.400 0.025 0.000 2.450 715 D HA 0.449 5.089 4.640 0.000 0.000 0.247 715 D C 1.422 177.770 176.300 0.080 0.000 1.162 715 D CA 1.166 55.189 54.000 0.037 0.000 0.879 715 D CB 0.767 41.579 40.800 0.020 0.000 1.163 715 D HN 0.079 nan 8.370 nan 0.000 0.472 716 T N 1.445 116.058 114.554 0.097 0.000 3.092 716 T HA 0.082 4.433 4.350 0.000 0.000 0.258 716 T C 0.858 175.622 174.700 0.107 0.000 1.031 716 T CA -0.368 61.833 62.100 0.168 0.000 0.925 716 T CB 0.081 69.005 68.868 0.093 0.000 1.036 716 T HN 0.346 nan 8.240 nan 0.000 0.544 717 S N 1.014 116.752 115.700 0.064 0.000 2.580 717 S HA 0.033 4.503 4.470 0.000 0.000 0.261 717 S C 1.553 176.178 174.600 0.042 0.000 1.366 717 S CA 0.057 58.278 58.200 0.034 0.000 0.996 717 S CB 0.578 63.791 63.200 0.022 0.000 0.902 717 S HN 0.280 nan 8.310 nan 0.000 0.566 718 T N 2.261 116.824 114.554 0.015 0.000 3.035 718 T HA 0.041 4.391 4.350 0.000 0.000 0.259 718 T C 0.513 175.214 174.700 0.002 0.000 1.078 718 T CA 0.478 62.582 62.100 0.006 0.000 1.132 718 T CB -0.475 68.384 68.868 -0.015 0.000 0.900 718 T HN 0.864 nan 8.240 nan 0.000 0.480 719 N N 1.388 120.093 118.700 0.007 0.000 2.329 719 N HA 0.288 5.028 4.740 0.000 0.000 0.237 719 N C 1.216 176.725 175.510 -0.002 0.000 1.258 719 N CA 0.879 53.932 53.050 0.005 0.000 0.866 719 N CB -0.098 38.395 38.487 0.009 0.000 1.102 719 N HN 0.254 nan 8.380 nan 0.000 0.440 720 G N 0.257 109.053 108.800 -0.007 0.000 2.284 720 G HA2 -0.259 3.701 3.960 0.000 0.000 0.230 720 G HA3 -0.259 3.701 3.960 0.000 0.000 0.230 720 G C 0.073 174.956 174.900 -0.027 0.000 1.021 720 G CA 0.113 45.203 45.100 -0.016 0.000 0.619 720 G HN 0.663 nan 8.290 nan 0.000 0.510 721 I N 2.754 123.304 120.570 -0.034 0.000 2.494 721 I HA 0.150 4.320 4.170 0.000 0.000 0.289 721 I C 0.743 176.817 176.117 -0.072 0.000 1.106 721 I CA -0.067 61.201 61.300 -0.053 0.000 1.369 721 I CB 0.632 38.598 38.000 -0.057 0.000 1.410 721 I HN 0.081 nan 8.210 nan 0.000 0.523 722 K N 8.223 128.587 120.400 -0.061 0.000 2.451 722 K HA 0.135 4.455 4.320 0.000 0.000 0.280 722 K C -0.250 176.291 176.600 -0.098 0.000 1.020 722 K CA 0.042 56.295 56.287 -0.057 0.000 1.008 722 K CB 0.465 32.943 32.500 -0.036 0.000 0.917 722 K HN 0.555 nan 8.250 nan 0.000 0.478 723 K N 2.212 122.546 120.400 -0.110 0.000 2.439 723 K HA 0.584 4.904 4.320 0.000 0.000 0.260 723 K C -0.690 175.884 176.600 -0.044 0.000 1.032 723 K CA -0.963 55.199 56.287 -0.209 0.000 0.882 723 K CB 1.445 33.582 32.500 -0.605 0.000 1.420 723 K HN 0.329 nan 8.250 nan 0.000 0.455 724 I N 2.141 122.710 120.570 -0.002 0.000 2.468 724 I HA 0.201 4.372 4.170 0.000 0.000 0.284 724 I C -0.495 175.790 176.117 0.280 0.000 1.038 724 I CA -0.942 60.434 61.300 0.127 0.000 1.083 724 I CB 1.592 39.626 38.000 0.057 0.000 1.223 724 I HN 0.392 nan 8.210 nan 0.000 0.443 725 L N 6.866 128.275 121.223 0.311 0.000 2.601 725 L HA 0.058 4.398 4.340 0.000 0.000 0.277 725 L C 1.145 178.089 176.870 0.122 0.000 1.219 725 L CA 0.674 55.622 54.840 0.180 0.000 0.915 725 L CB 0.131 42.202 42.059 0.020 0.000 1.160 725 L HN 0.725 nan 8.230 nan 0.000 0.494 726 I N -0.348 120.297 120.570 0.126 0.000 4.442 726 I HA 0.411 4.581 4.170 0.000 0.000 0.331 726 I C -0.302 175.930 176.117 0.191 0.000 1.364 726 I CA -0.158 61.199 61.300 0.095 0.000 1.207 726 I CB 0.842 38.768 38.000 -0.122 0.000 1.298 726 I HN 0.382 nan 8.210 nan 0.000 0.463 727 F N 2.072 122.004 119.950 -0.030 0.000 2.669 727 F HA 0.612 5.139 4.527 0.000 0.000 0.315 727 F C -1.460 174.291 175.800 -0.083 0.000 1.109 727 F CA -0.208 57.772 58.000 -0.033 0.000 1.028 727 F CB 1.892 40.890 39.000 -0.004 0.000 1.287 727 F HN 0.133 nan 8.300 nan 0.000 0.452 728 S N 4.387 119.846 115.700 -0.402 0.000 2.590 728 S HA 0.637 5.107 4.470 0.000 0.000 0.286 728 S C -2.009 172.377 174.600 -0.358 0.000 1.147 728 S CA -1.006 57.060 58.200 -0.223 0.000 0.963 728 S CB 1.695 64.793 63.200 -0.170 0.000 1.124 728 S HN 0.680 nan 8.310 nan 0.000 0.458 729 K N 1.964 122.244 120.400 -0.200 0.000 2.513 729 K HA 0.424 4.744 4.320 0.000 0.000 0.251 729 K C 0.239 176.723 176.600 -0.193 0.000 0.939 729 K CA -1.077 55.075 56.287 -0.224 0.000 0.793 729 K CB 1.753 34.139 32.500 -0.190 0.000 1.241 729 K HN 0.382 nan 8.250 nan 0.000 0.431 730 K N 0.685 120.911 120.400 -0.291 0.000 2.077 730 K HA -0.230 4.090 4.320 0.000 0.000 0.213 730 K C 1.321 177.751 176.600 -0.282 0.000 1.051 730 K CA 2.365 58.472 56.287 -0.299 0.000 0.929 730 K CB -0.064 32.143 32.500 -0.488 0.000 0.715 730 K HN 1.059 nan 8.250 nan 0.000 0.451 731 G N -0.543 108.012 108.800 -0.408 0.000 3.288 731 G HA2 -0.220 3.740 3.960 0.000 0.000 0.195 731 G HA3 -0.220 3.740 3.960 0.000 0.000 0.195 731 G C 0.774 175.558 174.900 -0.193 0.000 1.093 731 G CA 0.065 45.032 45.100 -0.222 0.000 0.852 731 G HN 0.258 nan 8.290 nan 0.000 0.453 732 Y N 0.678 120.948 120.300 -0.051 0.000 3.033 732 Y HA 0.543 5.093 4.550 0.000 0.000 0.525 732 Y C 2.209 178.098 175.900 -0.019 0.000 1.426 732 Y CA 1.047 59.119 58.100 -0.045 0.000 2.227 732 Y CB -0.696 37.731 38.460 -0.055 0.000 1.775 732 Y HN 0.051 nan 8.280 nan 0.000 0.675 733 E N 0.730 121.173 120.200 0.405 0.000 2.114 733 E HA -0.283 4.067 4.350 0.000 0.000 0.199 733 E C 2.033 178.687 176.600 0.090 0.000 1.008 733 E CA 2.022 58.555 56.400 0.222 0.000 0.810 733 E CB -0.413 29.430 29.700 0.238 0.000 0.739 733 E HN 0.820 nan 8.360 nan 0.000 0.456 734 I N 0.348 120.896 120.570 -0.037 0.000 2.127 734 I HA -0.153 4.017 4.170 0.000 0.000 0.241 734 I C 1.433 177.466 176.117 -0.140 0.000 1.075 734 I CA 1.410 62.600 61.300 -0.182 0.000 1.334 734 I CB -0.474 37.261 38.000 -0.442 0.000 1.040 734 I HN 0.091 nan 8.210 nan 0.000 0.405 735 G N 0.000 108.684 108.800 -0.193 0.000 5.446 735 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 735 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 735 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925