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 3hvd_1_D DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NXXXXXXXXX XXXXTISKNT STSRTHTSEX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXSNSSTVA IDHSLXXXXX 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 GDTSTNGIKR DATA SEQUENCE ILIFSKKGYE I 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 0.000 174.694 174.700 -0.010 0.000 1.109 174 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 174 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 175 V N 3.831 123.737 119.914 -0.014 0.000 2.465 175 V HA 0.529 4.649 4.120 0.000 0.000 0.279 175 V C -2.155 173.927 176.094 -0.021 0.000 1.045 175 V CA -1.509 60.781 62.300 -0.015 0.000 0.938 175 V CB 0.927 32.740 31.823 -0.018 0.000 0.986 175 V HN 0.288 nan 8.190 nan 0.000 0.467 176 P HA 0.291 nan 4.420 nan 0.000 0.270 176 P C -0.811 176.474 177.300 -0.026 0.000 1.242 176 P CA 0.097 63.187 63.100 -0.016 0.000 0.768 176 P CB 0.280 31.975 31.700 -0.008 0.000 0.820 177 D N 2.314 122.697 120.400 -0.028 0.000 2.517 177 D HA 0.140 4.780 4.640 0.000 0.000 0.263 177 D C 0.977 177.268 176.300 -0.015 0.000 1.233 177 D CA -0.388 53.591 54.000 -0.035 0.000 0.849 177 D CB 0.356 41.122 40.800 -0.057 0.000 1.261 177 D HN 0.005 nan 8.370 nan 0.000 0.516 178 R N 0.391 120.889 120.500 -0.004 0.000 2.080 178 R HA -0.126 4.214 4.340 0.000 0.000 0.236 178 R C 1.109 177.423 176.300 0.024 0.000 1.137 178 R CA 2.065 58.170 56.100 0.008 0.000 0.943 178 R CB 0.038 30.346 30.300 0.012 0.000 0.846 178 R HN 0.367 nan 8.270 nan 0.000 0.431 179 D N -1.135 119.290 120.400 0.042 0.000 2.347 179 D HA -0.124 4.516 4.640 0.000 0.000 0.215 179 D C 0.353 176.738 176.300 0.141 0.000 0.976 179 D CA 0.249 54.304 54.000 0.092 0.000 0.884 179 D CB -0.200 40.667 40.800 0.112 0.000 0.915 179 D HN 0.082 nan 8.370 nan 0.000 0.526 180 N N 0.510 119.257 118.700 0.079 0.000 2.829 180 N HA -0.165 4.575 4.740 0.000 0.000 0.250 180 N C -0.412 175.185 175.510 0.145 0.000 1.090 180 N CA 1.070 54.163 53.050 0.072 0.000 0.781 180 N CB -1.275 37.247 38.487 0.058 0.000 1.124 180 N HN 0.557 nan 8.380 nan 0.000 0.559 181 D N -1.404 119.054 120.400 0.096 0.000 1.658 181 D HA 0.212 4.852 4.640 0.000 0.000 0.319 181 D C 1.731 177.898 176.300 -0.221 0.000 1.076 181 D CA 1.398 55.353 54.000 -0.076 0.000 0.860 181 D CB -0.838 39.809 40.800 -0.255 0.000 1.368 181 D HN 0.157 nan 8.370 nan 0.000 0.468 182 G N -1.344 107.235 108.800 -0.368 0.000 2.801 182 G HA2 0.269 4.229 3.960 0.000 0.000 0.213 182 G HA3 0.269 4.229 3.960 0.000 0.000 0.213 182 G C 0.504 175.144 174.900 -0.433 0.000 1.052 182 G CA -0.276 44.358 45.100 -0.776 0.000 0.868 182 G HN 0.314 nan 8.290 nan 0.000 0.589 183 I N 2.176 122.614 120.570 -0.219 0.000 2.396 183 I HA 0.311 4.481 4.170 0.000 0.000 0.292 183 I C -2.392 173.624 176.117 -0.168 0.000 0.999 183 I CA -2.280 58.903 61.300 -0.194 0.000 1.310 183 I CB 1.967 39.773 38.000 -0.324 0.000 1.404 183 I HN -0.156 nan 8.210 nan 0.000 0.496 184 P HA 0.088 nan 4.420 nan 0.000 0.271 184 P C -0.258 176.996 177.300 -0.076 0.000 1.218 184 P CA -0.141 62.907 63.100 -0.086 0.000 0.780 184 P CB 0.681 32.347 31.700 -0.055 0.000 0.901 185 D N 0.966 121.342 120.400 -0.040 0.000 2.137 185 D HA -0.200 4.440 4.640 0.000 0.000 0.189 185 D C 1.933 178.234 176.300 0.001 0.000 0.998 185 D CA 2.364 56.354 54.000 -0.016 0.000 0.839 185 D CB -1.063 39.737 40.800 -0.001 0.000 0.962 185 D HN 0.411 nan 8.370 nan 0.000 0.446 186 S N 0.742 116.449 115.700 0.010 0.000 2.372 186 S HA -0.203 4.267 4.470 0.000 0.000 0.227 186 S C 2.291 176.925 174.600 0.057 0.000 1.044 186 S CA 0.891 59.112 58.200 0.035 0.000 1.050 186 S CB -0.901 62.320 63.200 0.035 0.000 0.901 186 S HN 0.258 nan 8.310 nan 0.000 0.447 187 L N 1.525 122.765 121.223 0.029 0.000 1.990 187 L HA -0.200 4.140 4.340 0.000 0.000 0.213 187 L C 3.055 180.016 176.870 0.151 0.000 1.072 187 L CA 2.119 56.991 54.840 0.053 0.000 0.755 187 L CB -0.760 41.237 42.059 -0.104 0.000 0.889 187 L HN 0.466 nan 8.230 nan 0.000 0.432 188 E N -0.570 119.640 120.200 0.017 0.000 2.058 188 E HA -0.203 4.147 4.350 0.000 0.000 0.194 188 E C 2.184 178.916 176.600 0.219 0.000 0.997 188 E CA 1.476 57.986 56.400 0.184 0.000 0.801 188 E CB -0.137 29.596 29.700 0.054 0.000 0.746 188 E HN 0.318 nan 8.360 nan 0.000 0.450 189 V N 1.773 121.762 119.914 0.126 0.000 2.358 189 V HA -0.194 3.926 4.120 0.000 0.000 0.246 189 V C 2.153 178.311 176.094 0.106 0.000 1.047 189 V CA 1.610 63.970 62.300 0.100 0.000 1.035 189 V CB -0.377 31.486 31.823 0.068 0.000 0.658 189 V HN 0.186 nan 8.190 nan 0.000 0.452 190 E N 0.290 120.566 120.200 0.127 0.000 2.086 190 E HA 0.238 4.588 4.350 0.000 0.000 0.190 190 E C 1.195 177.876 176.600 0.134 0.000 0.975 190 E CA 1.106 57.579 56.400 0.122 0.000 0.813 190 E CB 0.135 29.913 29.700 0.129 0.000 0.768 190 E HN 0.613 nan 8.360 nan 0.000 0.457 191 G N 0.475 109.397 108.800 0.203 0.000 2.521 191 G HA2 0.166 4.126 3.960 0.000 0.000 0.589 191 G HA3 0.166 4.126 3.960 0.000 0.000 0.589 191 G C -1.110 173.988 174.900 0.330 0.000 1.501 191 G CA -0.434 44.757 45.100 0.153 0.000 0.887 191 G HN 0.161 nan 8.290 nan 0.000 0.654 192 Y N -1.698 118.691 120.300 0.148 0.000 2.900 192 Y HA 0.904 5.454 4.550 0.000 0.000 0.318 192 Y C -0.195 175.835 175.900 0.217 0.000 1.457 192 Y CA -0.713 57.505 58.100 0.197 0.000 1.082 192 Y CB 1.397 39.948 38.460 0.152 0.000 1.419 192 Y HN 1.334 nan 8.280 nan 0.000 0.459 193 T N 0.017 114.775 114.554 0.339 0.000 2.831 193 T HA 0.490 4.840 4.350 0.000 0.000 0.333 193 T C -2.380 172.470 174.700 0.250 0.000 1.684 193 T CA -0.616 61.622 62.100 0.230 0.000 1.049 193 T CB 1.200 70.109 68.868 0.069 0.000 1.518 193 T HN 0.798 nan 8.240 nan 0.000 0.491 194 V N 3.592 123.657 119.914 0.252 0.000 2.427 194 V HA 0.663 4.783 4.120 0.000 0.000 0.286 194 V C -0.488 175.670 176.094 0.108 0.000 1.034 194 V CA -0.384 62.010 62.300 0.157 0.000 0.893 194 V CB 1.590 33.464 31.823 0.085 0.000 0.982 194 V HN 0.876 nan 8.190 nan 0.000 0.452 195 D N 2.967 123.443 120.400 0.126 0.000 2.757 195 D HA 0.456 5.096 4.640 0.000 0.000 0.249 195 D C -0.694 175.715 176.300 0.182 0.000 1.168 195 D CA -0.288 53.802 54.000 0.150 0.000 0.870 195 D CB 2.278 43.194 40.800 0.193 0.000 1.411 195 D HN 0.485 nan 8.370 nan 0.000 0.525 196 V N 1.750 121.737 119.914 0.121 0.000 2.439 196 V HA 0.601 4.721 4.120 0.000 0.000 0.282 196 V C 0.454 176.653 176.094 0.175 0.000 1.039 196 V CA -0.117 62.240 62.300 0.096 0.000 0.913 196 V CB 1.495 33.331 31.823 0.022 0.000 0.983 196 V HN 0.495 nan 8.190 nan 0.000 0.460 197 K N 3.153 123.715 120.400 0.271 0.000 4.259 197 K HA 0.302 4.622 4.320 0.000 0.000 0.182 197 K C 0.312 177.013 176.600 0.169 0.000 1.151 197 K CA -0.226 56.218 56.287 0.262 0.000 1.809 197 K CB -0.046 32.697 32.500 0.406 0.000 2.506 197 K HN 0.635 nan 8.250 nan 0.000 0.516 198 N N 2.005 120.823 118.700 0.198 0.000 2.971 198 N HA -0.003 4.737 4.740 0.000 0.000 0.294 198 N C -0.959 174.590 175.510 0.065 0.000 1.210 198 N CA 0.487 53.605 53.050 0.112 0.000 1.157 198 N CB -0.228 38.325 38.487 0.109 0.000 1.450 198 N HN 0.258 nan 8.380 nan 0.000 0.527 199 K N -0.121 120.301 120.400 0.037 0.000 3.130 199 K HA -0.244 4.076 4.320 0.000 0.000 0.282 199 K C -0.879 175.691 176.600 -0.049 0.000 1.145 199 K CA 0.795 57.080 56.287 -0.002 0.000 0.831 199 K CB -1.147 31.353 32.500 0.001 0.000 1.226 199 K HN 0.614 nan 8.250 nan 0.000 0.478 200 R N -0.391 120.054 120.500 -0.092 0.000 2.628 200 R HA 0.383 4.723 4.340 0.000 0.000 0.288 200 R C -0.403 175.607 176.300 -0.482 0.000 0.980 200 R CA -0.310 55.621 56.100 -0.281 0.000 0.891 200 R CB 1.740 31.835 30.300 -0.341 0.000 1.188 200 R HN 0.217 nan 8.270 nan 0.000 0.450 201 T N -0.481 113.800 114.554 -0.454 0.000 2.897 201 T HA 0.532 4.882 4.350 0.000 0.000 0.294 201 T C -0.413 173.956 174.700 -0.551 0.000 1.004 201 T CA -0.221 61.672 62.100 -0.344 0.000 1.106 201 T CB 0.434 69.197 68.868 -0.175 0.000 0.949 201 T HN 0.254 nan 8.240 nan 0.000 0.520 202 F N 2.425 122.411 119.950 0.059 0.000 2.539 202 F HA 0.413 4.940 4.527 0.000 0.000 0.328 202 F C -0.275 175.579 175.800 0.090 0.000 1.148 202 F CA -1.524 56.522 58.000 0.077 0.000 0.940 202 F CB 1.872 40.917 39.000 0.076 0.000 1.194 202 F HN 0.478 nan 8.300 nan 0.000 0.438 203 L N 3.791 125.179 121.223 0.276 0.000 2.395 203 L HA 0.354 4.694 4.340 0.000 0.000 0.268 203 L C 0.259 177.261 176.870 0.221 0.000 1.223 203 L CA 0.323 55.302 54.840 0.232 0.000 1.093 203 L CB -0.650 41.545 42.059 0.227 0.000 1.349 203 L HN 0.508 nan 8.230 nan 0.000 0.427 204 S N 4.930 120.756 115.700 0.210 0.000 2.616 204 S HA 0.666 5.136 4.470 0.000 0.000 0.277 204 S C -2.423 172.303 174.600 0.209 0.000 1.234 204 S CA -1.265 57.048 58.200 0.189 0.000 1.028 204 S CB 0.863 64.190 63.200 0.212 0.000 0.988 204 S HN 0.431 nan 8.310 nan 0.000 0.522 205 P HA 0.087 nan 4.420 nan 0.000 0.274 205 P C -0.729 176.768 177.300 0.329 0.000 1.237 205 P CA -0.513 62.751 63.100 0.273 0.000 0.793 205 P CB 0.303 32.124 31.700 0.201 0.000 0.977 206 W N 4.049 125.444 121.300 0.158 0.000 2.308 206 W HA 0.242 4.902 4.660 0.000 0.000 0.324 206 W C -1.106 175.556 176.519 0.239 0.000 1.387 206 W CA 0.257 57.715 57.345 0.188 0.000 1.250 206 W CB 0.155 29.666 29.460 0.085 0.000 1.257 206 W HN 0.247 nan 8.180 nan 0.000 0.554 207 I N 6.250 126.618 120.570 -0.336 0.000 2.495 207 I HA -0.039 4.131 4.170 0.000 0.000 0.277 207 I C 1.209 176.911 176.117 -0.692 0.000 1.045 207 I CA -0.320 60.724 61.300 -0.426 0.000 1.135 207 I CB 1.537 39.285 38.000 -0.421 0.000 1.241 207 I HN 0.363 nan 8.210 nan 0.000 0.469 208 S N 3.599 119.031 115.700 -0.447 0.000 2.381 208 S HA -0.238 4.232 4.470 0.000 0.000 0.230 208 S C 1.796 176.256 174.600 -0.233 0.000 1.052 208 S CA 1.965 60.028 58.200 -0.227 0.000 1.068 208 S CB -0.269 62.957 63.200 0.042 0.000 0.918 208 S HN 0.689 nan 8.310 nan 0.000 0.448 209 N N 1.722 120.289 118.700 -0.222 0.000 2.007 209 N HA -0.101 4.639 4.740 0.000 0.000 0.197 209 N C 1.812 177.175 175.510 -0.244 0.000 1.050 209 N CA 1.722 54.660 53.050 -0.186 0.000 0.856 209 N CB -0.742 37.645 38.487 -0.167 0.000 1.050 209 N HN 0.460 nan 8.380 nan 0.000 0.423 210 I N 0.331 120.668 120.570 -0.389 0.000 2.185 210 I HA -0.161 4.009 4.170 0.000 0.000 0.235 210 I C 1.998 177.874 176.117 -0.401 0.000 1.069 210 I CA 1.155 62.202 61.300 -0.421 0.000 1.354 210 I CB -0.824 36.812 38.000 -0.606 0.000 1.093 210 I HN 0.127 nan 8.210 nan 0.000 0.411 211 H N 0.262 119.054 119.070 -0.464 0.000 2.456 211 H HA -0.136 4.420 4.556 0.000 0.000 0.296 211 H C 2.110 177.223 175.328 -0.358 0.000 1.079 211 H CA 1.117 56.839 56.048 -0.543 0.000 1.322 211 H CB 0.022 29.135 29.762 -1.082 0.000 1.388 211 H HN 0.402 nan 8.280 nan 0.000 0.538 212 E N 1.154 121.223 120.200 -0.217 0.000 2.072 212 E HA -0.140 4.210 4.350 0.000 0.000 0.191 212 E C 1.710 178.348 176.600 0.064 0.000 0.985 212 E CA 0.860 57.319 56.400 0.097 0.000 0.801 212 E CB 0.221 29.992 29.700 0.119 0.000 0.750 212 E HN 0.438 nan 8.360 nan 0.000 0.452 213 K N 0.378 120.771 120.400 -0.011 0.000 2.097 213 K HA -0.113 4.207 4.320 0.000 0.000 0.205 213 K C 1.951 178.560 176.600 0.015 0.000 1.050 213 K CA 1.196 57.481 56.287 -0.003 0.000 0.938 213 K CB 0.001 32.481 32.500 -0.033 0.000 0.718 213 K HN 0.005 nan 8.250 nan 0.000 0.442 214 K N -0.164 120.245 120.400 0.015 0.000 2.439 214 K HA -0.004 4.316 4.320 0.000 0.000 0.197 214 K C 0.948 177.584 176.600 0.060 0.000 1.041 214 K CA 0.679 56.988 56.287 0.036 0.000 0.970 214 K CB 0.111 32.640 32.500 0.049 0.000 0.773 214 K HN 0.356 nan 8.250 nan 0.000 0.479 215 G N 1.922 110.774 108.800 0.086 0.000 2.176 215 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 215 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 215 G C 0.108 175.070 174.900 0.104 0.000 1.024 215 G CA -0.063 45.095 45.100 0.096 0.000 0.755 215 G HN 0.129 nan 8.290 nan 0.000 0.507 216 L N -0.297 121.019 121.223 0.155 0.000 2.475 216 L HA 0.464 4.804 4.340 0.000 0.000 0.250 216 L C 1.060 177.985 176.870 0.090 0.000 1.224 216 L CA -0.129 54.786 54.840 0.126 0.000 0.821 216 L CB 0.140 42.292 42.059 0.157 0.000 1.141 216 L HN 0.143 nan 8.230 nan 0.000 0.494 217 T N 0.148 114.604 114.554 -0.164 0.000 2.875 217 T HA 0.185 4.535 4.350 0.000 0.000 0.284 217 T C -0.027 174.214 174.700 -0.766 0.000 0.995 217 T CA -0.601 61.221 62.100 -0.465 0.000 1.060 217 T CB 1.281 69.782 68.868 -0.612 0.000 0.967 217 T HN 0.386 nan 8.240 nan 0.000 0.476 218 K N 3.348 123.199 120.400 -0.915 0.000 2.219 218 K HA 0.226 4.546 4.320 0.000 0.000 0.280 218 K C -0.895 175.251 176.600 -0.758 0.000 1.104 218 K CA -0.356 55.284 56.287 -1.078 0.000 0.925 218 K CB -0.053 31.535 32.500 -1.519 0.000 1.261 218 K HN 0.447 nan 8.250 nan 0.000 0.445 219 Y N 2.605 122.525 120.300 -0.634 0.000 2.295 219 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 219 Y C 0.215 175.686 175.900 -0.715 0.000 1.311 219 Y CA -0.322 57.286 58.100 -0.819 0.000 1.430 219 Y CB 0.863 38.609 38.460 -1.190 0.000 1.339 219 Y HN 0.420 nan 8.280 nan 0.000 0.552 220 K N 0.534 120.780 120.400 -0.257 0.000 2.578 220 K HA 0.408 4.728 4.320 0.000 0.000 0.263 220 K C -1.597 175.072 176.600 0.114 0.000 0.973 220 K CA -0.242 56.056 56.287 0.018 0.000 0.909 220 K CB 0.858 33.358 32.500 0.000 0.000 1.326 220 K HN 0.822 nan 8.250 nan 0.000 0.440 221 S N 0.636 116.468 115.700 0.221 0.000 2.851 221 S HA 0.488 4.958 4.470 0.000 0.000 0.313 221 S C -0.786 173.884 174.600 0.117 0.000 1.163 221 S CA -0.880 57.410 58.200 0.151 0.000 0.850 221 S CB 1.505 64.796 63.200 0.151 0.000 1.245 221 S HN 0.384 nan 8.310 nan 0.000 0.558 222 S N 2.331 118.082 115.700 0.087 0.000 2.452 222 S HA 0.407 4.877 4.470 0.000 0.000 0.284 222 S C -1.828 172.805 174.600 0.056 0.000 1.171 222 S CA -1.919 56.322 58.200 0.069 0.000 1.064 222 S CB 0.617 63.855 63.200 0.064 0.000 0.967 222 S HN 0.529 nan 8.310 nan 0.000 0.484 223 P HA 0.024 nan 4.420 nan 0.000 0.239 223 P C 0.070 177.391 177.300 0.034 0.000 1.184 223 P CA 0.719 63.836 63.100 0.028 0.000 0.760 223 P CB 0.067 31.782 31.700 0.025 0.000 0.884 224 E N -0.590 119.638 120.200 0.046 0.000 2.676 224 E HA 0.172 4.522 4.350 0.000 0.000 0.222 224 E C -0.002 176.642 176.600 0.073 0.000 0.968 224 E CA -0.107 56.324 56.400 0.051 0.000 1.090 224 E CB 0.584 30.309 29.700 0.041 0.000 1.066 224 E HN 0.248 nan 8.360 nan 0.000 0.496 225 K N 0.371 120.824 120.400 0.088 0.000 2.535 225 K HA 0.111 4.431 4.320 0.000 0.000 0.253 225 K C -0.560 176.140 176.600 0.166 0.000 0.953 225 K CA -0.554 55.807 56.287 0.124 0.000 0.863 225 K CB 1.391 33.952 32.500 0.101 0.000 1.111 225 K HN 0.026 nan 8.250 nan 0.000 0.431 226 W N 3.002 124.312 121.300 0.017 0.000 2.325 226 W HA -0.168 4.492 4.660 0.000 0.000 0.299 226 W C 0.620 177.169 176.519 0.049 0.000 1.215 226 W CA 1.472 58.830 57.345 0.022 0.000 1.244 226 W CB 0.419 29.883 29.460 0.006 0.000 1.140 226 W HN 0.383 nan 8.180 nan 0.000 0.523 227 S N -0.678 115.167 115.700 0.242 0.000 2.745 227 S HA 0.243 4.713 4.470 0.000 0.000 0.283 227 S C 0.678 175.346 174.600 0.115 0.000 1.170 227 S CA -0.129 58.133 58.200 0.104 0.000 1.119 227 S CB 0.927 64.245 63.200 0.197 0.000 1.035 227 S HN 0.047 nan 8.310 nan 0.000 0.483 228 T N 3.697 118.296 114.554 0.076 0.000 2.760 228 T HA -0.145 4.205 4.350 0.000 0.000 0.269 228 T C 1.794 176.549 174.700 0.091 0.000 1.047 228 T CA 1.865 64.015 62.100 0.083 0.000 1.139 228 T CB -0.220 68.695 68.868 0.079 0.000 0.855 228 T HN 0.770 nan 8.240 nan 0.000 0.471 229 A N 0.149 123.031 122.820 0.103 0.000 2.251 229 A HA 0.436 4.756 4.320 0.000 0.000 0.209 229 A C 1.441 179.090 177.584 0.108 0.000 1.187 229 A CA 0.678 52.781 52.037 0.109 0.000 0.823 229 A CB -0.173 18.909 19.000 0.136 0.000 0.846 229 A HN 0.287 nan 8.150 nan 0.000 0.486 230 S N -0.091 115.680 115.700 0.118 0.000 3.482 230 S HA -0.158 4.312 4.470 0.000 0.000 0.294 230 S C -0.134 174.543 174.600 0.128 0.000 1.244 230 S CA 1.027 59.295 58.200 0.113 0.000 0.911 230 S CB -1.827 61.419 63.200 0.076 0.000 1.070 230 S HN 1.027 nan 8.310 nan 0.000 0.614 231 D N 0.199 120.696 120.400 0.162 0.000 2.487 231 D HA 0.566 5.206 4.640 0.000 0.000 0.262 231 D C -1.869 174.473 176.300 0.071 0.000 1.130 231 D CA -1.979 52.116 54.000 0.159 0.000 1.038 231 D CB 0.271 41.244 40.800 0.288 0.000 1.142 231 D HN 0.076 nan 8.370 nan 0.000 0.575 232 P HA 0.041 nan 4.420 nan 0.000 0.256 232 P C -0.936 176.179 177.300 -0.309 0.000 1.335 232 P CA 0.205 63.101 63.100 -0.340 0.000 0.808 232 P CB -0.445 30.778 31.700 -0.795 0.000 1.305 233 Y N 0.048 120.464 120.300 0.194 0.000 2.338 233 Y HA 0.261 4.811 4.550 0.000 0.000 0.333 233 Y C 1.132 176.849 175.900 -0.306 0.000 0.968 233 Y CA -1.211 56.900 58.100 0.017 0.000 1.123 233 Y CB 1.438 39.906 38.460 0.013 0.000 1.165 233 Y HN -0.153 nan 8.280 nan 0.000 0.452 234 S N 0.758 116.012 115.700 -0.742 0.000 2.572 234 S HA -0.007 4.463 4.470 0.000 0.000 0.279 234 S C 0.649 174.991 174.600 -0.429 0.000 1.341 234 S CA -0.574 56.922 58.200 -1.173 0.000 1.043 234 S CB 0.786 62.987 63.200 -1.665 0.000 0.887 234 S HN 0.693 nan 8.310 nan 0.000 0.516 235 D N 0.823 121.029 120.400 -0.323 0.000 2.271 235 D HA -0.100 4.540 4.640 0.000 0.000 0.207 235 D C 1.065 177.299 176.300 -0.109 0.000 0.983 235 D CA 1.064 54.975 54.000 -0.148 0.000 0.878 235 D CB -0.276 40.484 40.800 -0.066 0.000 0.920 235 D HN 0.666 nan 8.370 nan 0.000 0.479 236 F N 1.501 121.295 119.950 -0.259 0.000 2.123 236 F HA -0.002 4.525 4.527 0.000 0.000 0.289 236 F C 2.205 177.923 175.800 -0.138 0.000 1.099 236 F CA 0.950 58.851 58.000 -0.166 0.000 1.234 236 F CB -0.110 38.819 39.000 -0.118 0.000 1.034 236 F HN -0.208 nan 8.300 nan 0.000 0.479 237 E N 0.622 120.767 120.200 -0.092 0.000 2.065 237 E HA -0.286 4.064 4.350 0.000 0.000 0.201 237 E C 2.113 178.512 176.600 -0.334 0.000 1.016 237 E CA 1.928 58.206 56.400 -0.203 0.000 0.818 237 E CB -0.192 29.507 29.700 -0.002 0.000 0.749 237 E HN 0.415 nan 8.360 nan 0.000 0.453 238 K N 0.200 120.442 120.400 -0.263 0.000 1.970 238 K HA -0.205 4.115 4.320 0.000 0.000 0.225 238 K C 2.390 178.776 176.600 -0.357 0.000 1.045 238 K CA 2.019 58.137 56.287 -0.282 0.000 1.002 238 K CB -0.782 31.586 32.500 -0.219 0.000 0.743 238 K HN 0.163 nan 8.250 nan 0.000 0.445 239 V N -1.028 118.622 119.914 -0.440 0.000 2.453 239 V HA -0.240 3.880 4.120 0.000 0.000 0.252 239 V C 2.120 177.990 176.094 -0.373 0.000 1.068 239 V CA 2.506 64.486 62.300 -0.534 0.000 1.070 239 V CB -1.017 30.389 31.823 -0.696 0.000 0.664 239 V HN 0.411 nan 8.190 nan 0.000 0.461 240 T N -0.765 113.496 114.554 -0.489 0.000 3.043 240 T HA 0.320 4.670 4.350 0.000 0.000 0.263 240 T C 1.522 175.973 174.700 -0.414 0.000 1.094 240 T CA 1.619 63.405 62.100 -0.523 0.000 1.127 240 T CB -0.388 67.879 68.868 -1.001 0.000 0.905 240 T HN 1.420 nan 8.240 nan 0.000 0.490 241 G N 1.447 110.001 108.800 -0.410 0.000 2.175 241 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 241 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 241 G C 0.397 174.995 174.900 -0.504 0.000 0.982 241 G CA -0.020 44.862 45.100 -0.363 0.000 0.641 241 G HN 0.525 nan 8.290 nan 0.000 0.527 242 R N 0.362 120.458 120.500 -0.674 0.000 3.688 242 R HA 0.622 4.962 4.340 0.000 0.000 0.194 242 R C 0.190 175.794 176.300 -1.159 0.000 1.677 242 R CA 0.404 55.785 56.100 -1.199 0.000 1.351 242 R CB -0.188 29.456 30.300 -1.092 0.000 1.338 242 R HN 0.537 nan 8.270 nan 0.000 0.731 243 I N -0.796 119.289 120.570 -0.808 0.000 3.149 243 I HA 0.106 4.276 4.170 0.000 0.000 0.310 243 I C -1.270 174.724 176.117 -0.205 0.000 1.343 243 I CA -1.046 60.031 61.300 -0.371 0.000 0.955 243 I CB 2.446 40.233 38.000 -0.355 0.000 1.309 243 I HN 0.143 nan 8.210 nan 0.000 0.478 244 D N 4.222 124.581 120.400 -0.069 0.000 2.412 244 D HA 0.007 4.647 4.640 0.000 0.000 0.257 244 D C 0.687 176.945 176.300 -0.069 0.000 1.217 244 D CA 0.304 54.310 54.000 0.010 0.000 0.897 244 D CB 0.993 41.869 40.800 0.126 0.000 1.132 244 D HN 0.274 nan 8.370 nan 0.000 0.493 245 K N 3.205 123.584 120.400 -0.036 0.000 2.442 245 K HA -0.068 4.252 4.320 0.000 0.000 0.198 245 K C 0.912 177.482 176.600 -0.051 0.000 1.044 245 K CA 0.380 56.631 56.287 -0.060 0.000 0.948 245 K CB 0.003 32.483 32.500 -0.035 0.000 0.762 245 K HN 0.498 nan 8.250 nan 0.000 0.472 246 N N 0.502 119.190 118.700 -0.020 0.000 2.424 246 N HA -0.040 4.700 4.740 0.000 0.000 0.178 246 N C 0.084 175.565 175.510 -0.047 0.000 1.060 246 N CA 0.103 53.140 53.050 -0.021 0.000 0.901 246 N CB 0.363 38.857 38.487 0.010 0.000 0.979 246 N HN -0.110 nan 8.380 nan 0.000 0.451 247 V N 2.339 122.200 119.914 -0.089 0.000 2.557 247 V HA -0.061 4.059 4.120 0.000 0.000 0.301 247 V C 0.818 176.844 176.094 -0.114 0.000 1.026 247 V CA 0.097 62.316 62.300 -0.136 0.000 1.137 247 V CB 0.482 32.098 31.823 -0.344 0.000 0.917 247 V HN 0.117 nan 8.190 nan 0.000 0.484 248 S N 7.488 123.135 115.700 -0.088 0.000 2.558 248 S HA 0.076 4.546 4.470 0.000 0.000 0.288 248 S C -1.143 173.415 174.600 -0.071 0.000 1.318 248 S CA -0.630 57.524 58.200 -0.077 0.000 1.056 248 S CB 0.891 64.043 63.200 -0.081 0.000 0.853 248 S HN 0.667 nan 8.310 nan 0.000 0.505 249 P HA -0.242 nan 4.420 nan 0.000 0.216 249 P C 1.676 178.962 177.300 -0.022 0.000 1.167 249 P CA 1.328 64.404 63.100 -0.040 0.000 0.914 249 P CB -0.050 31.634 31.700 -0.028 0.000 0.793 250 E N -0.109 120.075 120.200 -0.028 0.000 2.331 250 E HA -0.159 4.191 4.350 0.000 0.000 0.199 250 E C 1.408 178.005 176.600 -0.005 0.000 1.008 250 E CA 1.706 58.091 56.400 -0.024 0.000 0.843 250 E CB -0.982 28.674 29.700 -0.075 0.000 0.761 250 E HN 0.213 nan 8.360 nan 0.000 0.507 251 A N 1.070 123.879 122.820 -0.019 0.000 2.345 251 A HA 0.143 4.463 4.320 0.000 0.000 0.225 251 A C 1.635 179.211 177.584 -0.014 0.000 1.243 251 A CA -0.333 51.706 52.037 0.003 0.000 0.875 251 A CB 0.003 19.003 19.000 -0.001 0.000 0.929 251 A HN -0.048 nan 8.150 nan 0.000 0.502 252 R N 0.018 120.501 120.500 -0.028 0.000 2.275 252 R HA 0.016 4.356 4.340 0.000 0.000 0.199 252 R C 0.229 176.471 176.300 -0.097 0.000 0.989 252 R CA 0.240 56.286 56.100 -0.091 0.000 1.016 252 R CB -0.598 29.647 30.300 -0.092 0.000 0.918 252 R HN 0.638 nan 8.270 nan 0.000 0.473 253 H N 2.328 121.360 119.070 -0.063 0.000 2.690 253 H HA 0.122 4.678 4.556 0.000 0.000 0.314 253 H C -1.782 173.512 175.328 -0.057 0.000 1.069 253 H CA -2.120 53.913 56.048 -0.025 0.000 1.436 253 H CB 1.833 31.653 29.762 0.097 0.000 1.462 253 H HN -0.207 nan 8.280 nan 0.000 0.511 254 P HA -0.051 nan 4.420 nan 0.000 0.228 254 P C 1.196 178.592 177.300 0.161 0.000 1.151 254 P CA 0.833 63.934 63.100 0.002 0.000 0.770 254 P CB 0.255 31.905 31.700 -0.083 0.000 0.786 255 L N -2.371 119.091 121.223 0.399 0.000 2.554 255 L HA 0.104 4.444 4.340 0.000 0.000 0.225 255 L C 0.479 177.424 176.870 0.125 0.000 1.104 255 L CA 0.045 55.032 54.840 0.245 0.000 0.866 255 L CB 0.161 42.368 42.059 0.248 0.000 1.047 255 L HN -0.251 nan 8.230 nan 0.000 0.468 256 V N 1.082 121.077 119.914 0.135 0.000 2.407 256 V HA 0.449 4.569 4.120 0.000 0.000 0.278 256 V C 0.576 176.739 176.094 0.115 0.000 1.037 256 V CA -0.778 61.553 62.300 0.053 0.000 0.900 256 V CB 1.288 33.107 31.823 -0.006 0.000 0.983 256 V HN 0.186 nan 8.190 nan 0.000 0.459 257 A N 4.342 127.253 122.820 0.151 0.000 2.440 257 A HA 0.698 5.019 4.320 0.000 0.000 0.251 257 A C 0.512 178.297 177.584 0.335 0.000 1.089 257 A CA 0.093 52.286 52.037 0.261 0.000 0.779 257 A CB 0.469 19.635 19.000 0.276 0.000 1.022 257 A HN 1.328 nan 8.150 nan 0.000 0.492 258 A N 2.838 125.902 122.820 0.406 0.000 2.540 258 A HA 0.648 4.968 4.320 0.000 0.000 0.340 258 A C -0.520 177.433 177.584 0.616 0.000 1.424 258 A CA -0.466 51.821 52.037 0.417 0.000 0.940 258 A CB -0.455 18.813 19.000 0.446 0.000 1.149 258 A HN 1.436 nan 8.150 nan 0.000 0.505 259 Y N 0.335 120.726 120.300 0.151 0.000 2.625 259 Y HA 0.843 5.393 4.550 0.000 0.000 0.338 259 Y C -3.395 172.305 175.900 -0.333 0.000 1.123 259 Y CA -3.084 54.941 58.100 -0.126 0.000 1.046 259 Y CB 1.251 39.707 38.460 -0.007 0.000 1.299 259 Y HN 0.286 nan 8.280 nan 0.000 0.464 260 P HA 0.456 nan 4.420 nan 0.000 0.284 260 P C -0.880 176.109 177.300 -0.518 0.000 1.258 260 P CA -0.282 62.370 63.100 -0.747 0.000 0.824 260 P CB 1.511 32.498 31.700 -1.189 0.000 1.038 261 I N 1.759 122.089 120.570 -0.400 0.000 2.623 261 I HA 0.210 4.380 4.170 0.000 0.000 0.275 261 I C -0.826 175.258 176.117 -0.055 0.000 1.108 261 I CA -0.715 60.507 61.300 -0.130 0.000 1.120 261 I CB 1.398 39.335 38.000 -0.105 0.000 1.249 261 I HN -0.080 nan 8.210 nan 0.000 0.500 262 V N 5.581 125.505 119.914 0.017 0.000 2.370 262 V HA 0.370 4.490 4.120 0.000 0.000 0.279 262 V C -0.274 175.951 176.094 0.218 0.000 1.029 262 V CA -0.379 61.956 62.300 0.059 0.000 0.870 262 V CB 1.177 33.037 31.823 0.061 0.000 0.984 262 V HN 0.760 nan 8.190 nan 0.000 0.451 263 H N 2.389 121.524 119.070 0.107 0.000 2.855 263 H HA 0.837 5.393 4.556 0.000 0.000 0.363 263 H C -1.176 174.218 175.328 0.110 0.000 1.185 263 H CA -1.207 54.909 56.048 0.114 0.000 1.174 263 H CB 1.708 31.509 29.762 0.066 0.000 1.857 263 H HN 0.272 nan 8.280 nan 0.000 0.565 264 V N 1.349 121.328 119.914 0.110 0.000 2.439 264 V HA 0.171 4.291 4.120 0.000 0.000 0.282 264 V C -0.395 175.709 176.094 0.017 0.000 1.039 264 V CA -0.385 61.881 62.300 -0.057 0.000 0.913 264 V CB 1.135 32.897 31.823 -0.101 0.000 0.983 264 V HN 0.904 nan 8.190 nan 0.000 0.460 265 D N 4.606 124.975 120.400 -0.052 0.000 2.349 265 D HA 0.383 5.023 4.640 0.000 0.000 0.232 265 D C -0.378 175.915 176.300 -0.013 0.000 1.071 265 D CA -0.365 53.663 54.000 0.047 0.000 0.832 265 D CB 1.289 42.173 40.800 0.140 0.000 1.086 265 D HN 0.502 nan 8.370 nan 0.000 0.504 266 M N 3.829 123.430 119.600 0.001 0.000 2.157 266 M HA 0.270 4.750 4.480 0.000 0.000 0.354 266 M C 0.240 176.532 176.300 -0.013 0.000 1.170 266 M CA -0.161 55.125 55.300 -0.024 0.000 1.060 266 M CB 1.172 33.762 32.600 -0.017 0.000 1.615 266 M HN 0.443 nan 8.290 nan 0.000 0.460 267 E N 2.455 122.635 120.200 -0.033 0.000 2.140 267 E HA 0.011 4.361 4.350 0.000 0.000 0.191 267 E C -0.675 175.909 176.600 -0.027 0.000 0.973 267 E CA 0.573 56.953 56.400 -0.034 0.000 0.829 267 E CB 0.413 30.079 29.700 -0.058 0.000 0.781 267 E HN 0.809 nan 8.360 nan 0.000 0.466 268 N N -0.382 118.298 118.700 -0.032 0.000 2.859 268 N HA 0.303 5.043 4.740 0.000 0.000 0.250 268 N C -1.438 174.048 175.510 -0.041 0.000 1.341 268 N CA -0.570 52.460 53.050 -0.033 0.000 0.881 268 N CB 0.801 39.266 38.487 -0.037 0.000 1.516 268 N HN -0.146 nan 8.380 nan 0.000 0.503 269 I N 0.053 120.591 120.570 -0.053 0.000 2.646 269 I HA 0.533 4.703 4.170 0.000 0.000 0.299 269 I C -0.498 175.565 176.117 -0.089 0.000 1.036 269 I CA -1.038 60.223 61.300 -0.065 0.000 1.074 269 I CB 1.993 39.950 38.000 -0.071 0.000 1.258 269 I HN 0.409 nan 8.210 nan 0.000 0.430 270 I N 5.732 126.258 120.570 -0.074 0.000 2.411 270 I HA 0.388 4.558 4.170 0.000 0.000 0.284 270 I C -0.690 175.390 176.117 -0.062 0.000 1.012 270 I CA -0.350 60.905 61.300 -0.076 0.000 1.119 270 I CB 1.594 39.564 38.000 -0.050 0.000 1.261 270 I HN 0.306 nan 8.210 nan 0.000 0.448 271 L N 6.074 127.245 121.223 -0.086 0.000 2.331 271 L HA 0.694 5.034 4.340 0.000 0.000 0.275 271 L C -0.168 176.704 176.870 0.004 0.000 1.022 271 L CA -0.228 54.599 54.840 -0.023 0.000 0.812 271 L CB 1.986 44.030 42.059 -0.025 0.000 1.257 271 L HN 0.699 nan 8.230 nan 0.000 0.435 272 S N -0.172 115.555 115.700 0.045 0.000 2.595 272 S HA 0.674 5.144 4.470 0.000 0.000 0.270 272 S C -0.800 173.816 174.600 0.026 0.000 1.145 272 S CA -0.967 57.247 58.200 0.023 0.000 0.825 272 S CB 1.434 64.637 63.200 0.005 0.000 1.107 272 S HN 0.556 nan 8.310 nan 0.000 0.461 273 K N 0.925 121.323 120.400 -0.002 0.000 2.098 273 K HA 0.718 5.038 4.320 0.000 0.000 0.261 273 K C -0.020 176.577 176.600 -0.005 0.000 0.987 273 K CA -0.668 55.610 56.287 -0.015 0.000 0.916 273 K CB -0.176 32.296 32.500 -0.047 0.000 1.039 273 K HN 0.646 nan 8.250 nan 0.000 0.455 289 I N 0.697 121.216 120.570 -0.085 0.000 2.846 289 I HA 0.810 4.980 4.170 0.000 0.000 0.307 289 I C -1.000 175.012 176.117 -0.175 0.000 1.053 289 I CA -0.674 60.533 61.300 -0.156 0.000 1.050 289 I CB 2.055 39.876 38.000 -0.298 0.000 1.239 289 I HN 0.960 nan 8.210 nan 0.000 0.439 290 S N 5.600 121.195 115.700 -0.175 0.000 2.592 290 S HA 0.544 5.014 4.470 0.000 0.000 0.275 290 S C -1.545 172.982 174.600 -0.122 0.000 1.169 290 S CA -0.746 57.369 58.200 -0.142 0.000 0.958 290 S CB 1.013 64.162 63.200 -0.085 0.000 1.095 290 S HN 0.538 nan 8.310 nan 0.000 0.471 291 K N 2.479 122.808 120.400 -0.118 0.000 2.444 291 K HA 0.513 4.833 4.320 0.000 0.000 0.252 291 K C -0.888 175.695 176.600 -0.028 0.000 0.993 291 K CA -0.989 55.265 56.287 -0.055 0.000 0.847 291 K CB 1.152 33.637 32.500 -0.025 0.000 1.340 291 K HN 0.620 nan 8.250 nan 0.000 0.446 292 N N 1.007 119.707 118.700 -0.001 0.000 2.503 292 N HA 0.272 5.012 4.740 0.000 0.000 0.267 292 N C -0.596 174.928 175.510 0.024 0.000 1.214 292 N CA 0.140 53.193 53.050 0.004 0.000 0.959 292 N CB 0.898 39.389 38.487 0.006 0.000 1.142 292 N HN 0.549 nan 8.380 nan 0.000 0.455 293 T N -2.786 111.778 114.554 0.018 0.000 2.921 293 T HA 0.507 4.857 4.350 0.000 0.000 0.297 293 T C -0.419 174.300 174.700 0.031 0.000 1.013 293 T CA -1.038 61.082 62.100 0.033 0.000 0.990 293 T CB 0.784 69.667 68.868 0.025 0.000 1.023 293 T HN 0.314 nan 8.240 nan 0.000 0.447 294 S N 2.380 118.106 115.700 0.044 0.000 2.422 294 S HA 0.576 5.046 4.470 0.000 0.000 0.298 294 S C -0.115 174.514 174.600 0.047 0.000 1.118 294 S CA -0.579 57.647 58.200 0.043 0.000 1.083 294 S CB 0.545 63.771 63.200 0.043 0.000 0.971 294 S HN 0.788 nan 8.310 nan 0.000 0.478 295 T N 3.425 118.014 114.554 0.059 0.000 2.867 295 T HA 0.687 5.037 4.350 0.000 0.000 0.282 295 T C -0.087 174.656 174.700 0.073 0.000 1.000 295 T CA -0.670 61.472 62.100 0.070 0.000 1.042 295 T CB 1.304 70.231 68.868 0.097 0.000 0.973 295 T HN 0.916 nan 8.240 nan 0.000 0.465 296 S N 2.362 118.083 115.700 0.035 0.000 2.549 296 S HA 0.624 5.094 4.470 0.000 0.000 0.280 296 S C -0.661 173.884 174.600 -0.092 0.000 1.109 296 S CA -1.179 57.015 58.200 -0.010 0.000 0.905 296 S CB 1.760 64.954 63.200 -0.010 0.000 1.081 296 S HN 0.661 nan 8.310 nan 0.000 0.477 297 R N 1.060 121.424 120.500 -0.227 0.000 2.543 297 R HA 0.477 4.817 4.340 0.000 0.000 0.277 297 R C 0.226 176.444 176.300 -0.137 0.000 1.074 297 R CA 0.233 56.131 56.100 -0.337 0.000 1.076 297 R CB 0.513 30.463 30.300 -0.582 0.000 0.993 297 R HN 0.937 nan 8.270 nan 0.000 0.459 298 T N 0.090 114.599 114.554 -0.074 0.000 2.927 298 T HA 0.415 4.765 4.350 0.000 0.000 0.286 298 T C -1.006 173.744 174.700 0.084 0.000 1.040 298 T CA -0.777 61.324 62.100 0.001 0.000 1.010 298 T CB 1.688 70.557 68.868 0.002 0.000 1.177 298 T HN 0.795 nan 8.240 nan 0.000 0.546 299 H N -0.289 118.761 119.070 -0.034 0.000 3.155 299 H HA 0.501 5.057 4.556 0.000 0.000 0.328 299 H C -0.971 174.347 175.328 -0.017 0.000 1.059 299 H CA -0.099 55.935 56.048 -0.023 0.000 1.378 299 H CB 1.348 31.092 29.762 -0.030 0.000 1.998 299 H HN 1.117 nan 8.280 nan 0.000 0.480 300 T N 1.354 115.581 114.554 -0.545 0.000 2.930 300 T HA 0.425 4.775 4.350 0.000 0.000 0.290 300 T C -0.101 174.279 174.700 -0.533 0.000 1.052 300 T CA -0.590 61.246 62.100 -0.440 0.000 1.017 300 T CB 1.331 70.088 68.868 -0.185 0.000 1.137 300 T HN 0.741 nan 8.240 nan 0.000 0.511 301 S N 0.740 116.268 115.700 -0.286 0.000 3.900 301 S HA 0.406 4.876 4.470 0.000 0.000 0.248 301 S C -0.218 174.333 174.600 -0.081 0.000 1.310 301 S CA -0.503 57.605 58.200 -0.153 0.000 0.915 301 S CB -0.947 62.219 63.200 -0.056 0.000 1.588 301 S HN 0.789 nan 8.310 nan 0.000 0.472 328 N N 1.409 120.177 118.700 0.114 0.000 2.408 328 N HA 0.552 5.292 4.740 0.000 0.000 0.280 328 N C -1.189 174.392 175.510 0.118 0.000 1.002 328 N CA -0.390 52.739 53.050 0.132 0.000 0.907 328 N CB 1.926 40.524 38.487 0.185 0.000 1.161 328 N HN 0.679 nan 8.380 nan 0.000 0.488 329 S N 0.801 116.551 115.700 0.082 0.000 2.482 329 S HA 0.594 5.064 4.470 0.000 0.000 0.303 329 S C -0.421 174.197 174.600 0.030 0.000 1.091 329 S CA -0.616 57.623 58.200 0.065 0.000 1.057 329 S CB 0.544 63.772 63.200 0.047 0.000 1.031 329 S HN 0.548 nan 8.310 nan 0.000 0.485 330 S N 2.940 118.670 115.700 0.050 0.000 2.568 330 S HA 0.773 5.243 4.470 0.000 0.000 0.302 330 S C -0.654 173.965 174.600 0.033 0.000 1.082 330 S CA -0.668 57.545 58.200 0.023 0.000 1.009 330 S CB 1.615 64.884 63.200 0.115 0.000 1.069 330 S HN 0.584 nan 8.310 nan 0.000 0.500 331 T N 1.835 116.401 114.554 0.019 0.000 2.807 331 T HA 0.567 4.917 4.350 0.000 0.000 0.279 331 T C -0.654 174.064 174.700 0.030 0.000 0.993 331 T CA -0.511 61.602 62.100 0.022 0.000 0.970 331 T CB 1.308 70.183 68.868 0.012 0.000 0.950 331 T HN 0.592 nan 8.240 nan 0.000 0.441 332 V N 2.588 122.521 119.914 0.032 0.000 2.427 332 V HA 0.735 4.855 4.120 0.000 0.000 0.286 332 V C 0.202 176.319 176.094 0.038 0.000 1.034 332 V CA -0.906 61.416 62.300 0.036 0.000 0.893 332 V CB 1.324 33.167 31.823 0.033 0.000 0.982 332 V HN 1.048 nan 8.190 nan 0.000 0.452 333 A N 6.445 129.292 122.820 0.046 0.000 2.267 333 A HA 0.754 5.074 4.320 0.000 0.000 0.315 333 A C -0.397 177.238 177.584 0.084 0.000 1.297 333 A CA -0.499 51.572 52.037 0.058 0.000 0.865 333 A CB 0.167 19.198 19.000 0.053 0.000 1.165 333 A HN 0.781 nan 8.150 nan 0.000 0.513 334 I N 1.537 122.174 120.570 0.111 0.000 2.519 334 I HA 0.098 4.268 4.170 0.000 0.000 0.287 334 I C 0.166 176.413 176.117 0.217 0.000 1.047 334 I CA -0.593 60.799 61.300 0.152 0.000 1.381 334 I CB 0.929 39.049 38.000 0.200 0.000 1.417 334 I HN 0.561 nan 8.210 nan 0.000 0.540 335 D N 5.436 125.951 120.400 0.191 0.000 2.412 335 D HA -0.086 4.554 4.640 0.000 0.000 0.257 335 D C 1.278 177.751 176.300 0.288 0.000 1.217 335 D CA 0.318 54.432 54.000 0.192 0.000 0.897 335 D CB 0.546 41.406 40.800 0.101 0.000 1.132 335 D HN 0.538 nan 8.370 nan 0.000 0.493 336 H N 1.399 120.573 119.070 0.174 0.000 2.520 336 H HA 0.149 4.705 4.556 0.000 0.000 0.279 336 H C 0.368 175.760 175.328 0.106 0.000 0.990 336 H CA -0.313 55.840 56.048 0.176 0.000 1.288 336 H CB -0.102 29.745 29.762 0.141 0.000 1.446 336 H HN 0.113 nan 8.280 nan 0.000 0.538 337 S N 0.830 116.187 115.700 -0.572 0.000 2.626 337 S HA 0.294 4.764 4.470 0.000 0.000 0.257 337 S C 0.850 175.384 174.600 -0.110 0.000 1.288 337 S CA -0.658 57.301 58.200 -0.402 0.000 0.980 337 S CB 0.894 63.879 63.200 -0.358 0.000 0.975 337 S HN 0.190 nan 8.310 nan 0.000 0.577 346 W N 1.848 123.253 121.300 0.174 0.000 2.317 346 W HA -0.079 4.581 4.660 0.000 0.000 0.318 346 W C 2.635 179.286 176.519 0.221 0.000 1.227 346 W CA 1.736 59.221 57.345 0.233 0.000 1.269 346 W CB -1.331 28.335 29.460 0.344 0.000 1.155 346 W HN 0.934 nan 8.180 nan 0.000 0.484 347 A N -0.040 123.061 122.820 0.468 0.000 1.978 347 A HA -0.211 4.109 4.320 0.000 0.000 0.220 347 A C 1.945 179.600 177.584 0.118 0.000 1.170 347 A CA 1.956 54.117 52.037 0.206 0.000 0.636 347 A CB -0.424 18.719 19.000 0.238 0.000 0.810 347 A HN 0.241 nan 8.150 nan 0.000 0.448 348 E N -0.572 119.719 120.200 0.153 0.000 2.042 348 E HA -0.068 4.282 4.350 0.000 0.000 0.189 348 E C 2.071 178.721 176.600 0.084 0.000 0.974 348 E CA 1.542 57.999 56.400 0.096 0.000 0.806 348 E CB -1.225 28.533 29.700 0.098 0.000 0.769 348 E HN 0.558 nan 8.360 nan 0.000 0.451 349 T N 1.414 116.041 114.554 0.121 0.000 2.869 349 T HA -0.135 4.215 4.350 0.000 0.000 0.270 349 T C 1.815 176.546 174.700 0.051 0.000 1.082 349 T CA 1.374 63.526 62.100 0.088 0.000 1.123 349 T CB -0.115 68.817 68.868 0.106 0.000 0.856 349 T HN 0.111 nan 8.240 nan 0.000 0.499 350 M N -0.412 119.218 119.600 0.049 0.000 2.571 350 M HA 0.332 4.812 4.480 0.000 0.000 0.259 350 M C 1.157 177.447 176.300 -0.016 0.000 1.205 350 M CA 0.217 55.523 55.300 0.010 0.000 1.138 350 M CB 0.820 33.423 32.600 0.005 0.000 1.329 350 M HN 0.259 nan 8.290 nan 0.000 0.503 351 G N 2.749 111.539 108.800 -0.016 0.000 2.799 351 G HA2 -0.154 3.806 3.960 0.000 0.000 0.271 351 G HA3 -0.154 3.806 3.960 0.000 0.000 0.271 351 G C -0.852 173.995 174.900 -0.087 0.000 1.067 351 G CA -0.538 44.538 45.100 -0.039 0.000 1.251 351 G HN 0.334 nan 8.290 nan 0.000 0.560 352 L N 1.188 122.339 121.223 -0.120 0.000 2.349 352 L HA 0.526 4.866 4.340 0.000 0.000 0.278 352 L C -0.036 176.637 176.870 -0.327 0.000 0.996 352 L CA -1.235 53.469 54.840 -0.226 0.000 0.825 352 L CB 1.736 43.627 42.059 -0.279 0.000 1.243 352 L HN 0.248 nan 8.230 nan 0.000 0.412 353 N N -0.024 118.450 118.700 -0.377 0.000 2.502 353 N HA 0.353 5.093 4.740 0.000 0.000 0.280 353 N C 0.738 175.808 175.510 -0.734 0.000 1.223 353 N CA -0.669 52.119 53.050 -0.437 0.000 0.966 353 N CB 0.933 39.278 38.487 -0.236 0.000 1.203 353 N HN 0.387 nan 8.380 nan 0.000 0.565 354 T N -0.560 113.639 114.554 -0.591 0.000 3.228 354 T HA 0.073 4.423 4.350 0.000 0.000 0.261 354 T C 1.058 175.640 174.700 -0.195 0.000 1.171 354 T CA 0.712 62.542 62.100 -0.449 0.000 1.056 354 T CB -0.249 68.566 68.868 -0.089 0.000 0.938 354 T HN 0.573 nan 8.240 nan 0.000 0.539 355 A N 0.591 123.287 122.820 -0.206 0.000 2.192 355 A HA 0.327 4.647 4.320 0.000 0.000 0.208 355 A C 0.492 178.021 177.584 -0.092 0.000 1.220 355 A CA -0.281 51.695 52.037 -0.103 0.000 0.900 355 A CB 0.333 19.284 19.000 -0.082 0.000 0.937 355 A HN 0.349 nan 8.150 nan 0.000 0.487 356 D N 0.758 121.068 120.400 -0.150 0.000 2.377 356 D HA 0.445 5.085 4.640 0.000 0.000 0.245 356 D C 0.292 176.562 176.300 -0.049 0.000 1.196 356 D CA 0.982 54.917 54.000 -0.108 0.000 0.962 356 D CB 0.664 41.373 40.800 -0.152 0.000 1.127 356 D HN 0.280 nan 8.370 nan 0.000 0.471 357 T N -2.842 111.701 114.554 -0.019 0.000 2.921 357 T HA 0.726 5.076 4.350 0.000 0.000 0.297 357 T C -0.647 174.074 174.700 0.035 0.000 1.013 357 T CA -1.127 60.993 62.100 0.033 0.000 0.990 357 T CB 1.417 70.313 68.868 0.046 0.000 1.023 357 T HN 0.389 nan 8.240 nan 0.000 0.447 358 A N 3.395 126.265 122.820 0.083 0.000 2.310 358 A HA 0.776 5.096 4.320 0.000 0.000 0.299 358 A C 0.579 178.235 177.584 0.119 0.000 1.147 358 A CA -1.056 51.046 52.037 0.109 0.000 0.818 358 A CB 0.552 19.696 19.000 0.239 0.000 1.096 358 A HN 1.100 nan 8.150 nan 0.000 0.495 359 R N 1.116 121.668 120.500 0.087 0.000 2.643 359 R HA 0.798 5.138 4.340 0.000 0.000 0.272 359 R C -1.560 174.779 176.300 0.065 0.000 0.995 359 R CA -0.635 55.506 56.100 0.068 0.000 1.032 359 R CB 0.942 31.267 30.300 0.042 0.000 1.126 359 R HN 0.510 nan 8.270 nan 0.000 0.505 360 L N 1.897 123.149 121.223 0.049 0.000 2.386 360 L HA 0.543 4.883 4.340 0.000 0.000 0.271 360 L C -1.695 175.184 176.870 0.014 0.000 0.993 360 L CA -0.449 54.410 54.840 0.032 0.000 0.819 360 L CB 2.145 44.226 42.059 0.037 0.000 1.294 360 L HN 0.765 nan 8.230 nan 0.000 0.414 361 N N 4.018 122.716 118.700 -0.002 0.000 2.336 361 N HA 0.829 5.569 4.740 0.000 0.000 0.290 361 N C -1.544 173.952 175.510 -0.023 0.000 1.058 361 N CA -0.443 52.600 53.050 -0.010 0.000 0.865 361 N CB 2.260 40.740 38.487 -0.012 0.000 1.581 361 N HN 0.761 nan 8.380 nan 0.000 0.480 362 A N 1.676 124.481 122.820 -0.025 0.000 2.566 362 A HA 0.676 4.996 4.320 0.000 0.000 0.292 362 A C -1.170 176.388 177.584 -0.043 0.000 1.112 362 A CA -0.735 51.282 52.037 -0.035 0.000 0.707 362 A CB 1.301 20.282 19.000 -0.031 0.000 1.302 362 A HN 0.511 nan 8.150 nan 0.000 0.409 363 N N 0.586 119.256 118.700 -0.051 0.000 2.400 363 N HA 0.701 5.441 4.740 0.000 0.000 0.288 363 N C -0.681 174.782 175.510 -0.079 0.000 1.024 363 N CA -0.146 52.866 53.050 -0.064 0.000 0.894 363 N CB 1.315 39.765 38.487 -0.061 0.000 1.173 363 N HN 0.749 nan 8.380 nan 0.000 0.487 364 I N -1.305 119.199 120.570 -0.110 0.000 3.174 364 I HA 0.763 4.933 4.170 0.000 0.000 0.313 364 I C -0.969 175.033 176.117 -0.192 0.000 1.155 364 I CA -1.192 60.017 61.300 -0.152 0.000 0.977 364 I CB 2.508 40.384 38.000 -0.207 0.000 1.248 364 I HN 0.386 nan 8.210 nan 0.000 0.453 365 R N 2.095 122.471 120.500 -0.207 0.000 2.536 365 R HA 0.434 4.774 4.340 0.000 0.000 0.269 365 R C -2.157 174.057 176.300 -0.143 0.000 1.113 365 R CA -0.878 55.125 56.100 -0.161 0.000 0.948 365 R CB 0.572 30.864 30.300 -0.013 0.000 1.237 365 R HN 0.617 nan 8.270 nan 0.000 0.441 366 Y N 1.214 121.530 120.300 0.027 0.000 2.411 366 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 366 Y C 0.547 176.377 175.900 -0.116 0.000 1.186 366 Y CA -0.194 57.893 58.100 -0.021 0.000 1.381 366 Y CB 1.219 39.714 38.460 0.058 0.000 1.273 366 Y HN 0.255 nan 8.280 nan 0.000 0.546 367 V N 3.077 122.878 119.914 -0.188 0.000 2.531 367 V HA 0.261 4.381 4.120 0.000 0.000 0.301 367 V C -0.635 175.259 176.094 -0.334 0.000 1.034 367 V CA -1.186 60.856 62.300 -0.430 0.000 0.865 367 V CB 1.721 33.098 31.823 -0.742 0.000 0.995 367 V HN 0.687 nan 8.190 nan 0.000 0.424 368 N N 2.944 121.478 118.700 -0.276 0.000 2.485 368 N HA 0.279 5.019 4.740 0.000 0.000 0.243 368 N C 0.501 175.888 175.510 -0.205 0.000 0.987 368 N CA -0.246 52.663 53.050 -0.235 0.000 0.940 368 N CB 1.463 39.802 38.487 -0.246 0.000 1.122 368 N HN 0.820 nan 8.380 nan 0.000 0.509 369 T N -0.143 114.328 114.554 -0.139 0.000 3.269 369 T HA 0.418 4.768 4.350 0.000 0.000 0.269 369 T C 0.882 175.492 174.700 -0.151 0.000 0.993 369 T CA -0.630 61.408 62.100 -0.104 0.000 0.909 369 T CB 0.281 69.144 68.868 -0.009 0.000 1.115 369 T HN 0.297 nan 8.240 nan 0.000 0.543 370 G N 1.524 110.179 108.800 -0.241 0.000 2.849 370 G HA2 0.489 4.449 3.960 0.000 0.000 0.174 370 G HA3 0.489 4.449 3.960 0.000 0.000 0.174 370 G C 0.692 175.411 174.900 -0.302 0.000 1.370 370 G CA 0.051 44.931 45.100 -0.368 0.000 1.040 370 G HN 0.368 nan 8.290 nan 0.000 0.582 371 T N -3.437 110.910 114.554 -0.344 0.000 3.058 371 T HA 0.625 4.975 4.350 0.000 0.000 0.278 371 T C 0.329 174.971 174.700 -0.096 0.000 0.974 371 T CA 0.703 62.690 62.100 -0.188 0.000 0.893 371 T CB 0.426 69.207 68.868 -0.145 0.000 1.138 371 T HN 1.013 nan 8.240 nan 0.000 0.529 372 A N 1.982 124.727 122.820 -0.125 0.000 2.454 372 A HA 0.891 5.211 4.320 0.000 0.000 0.302 372 A C -3.245 174.305 177.584 -0.057 0.000 1.079 372 A CA -2.154 49.914 52.037 0.052 0.000 0.731 372 A CB 1.585 20.775 19.000 0.316 0.000 1.299 372 A HN 0.139 nan 8.150 nan 0.000 0.413 373 P HA 0.562 nan 4.420 nan 0.000 0.286 373 P C -0.654 176.706 177.300 0.100 0.000 1.261 373 P CA -0.277 62.821 63.100 -0.003 0.000 0.821 373 P CB 0.874 32.593 31.700 0.031 0.000 1.013 374 I N -0.787 119.722 120.570 -0.101 0.000 2.707 374 I HA 0.500 4.670 4.170 0.000 0.000 0.309 374 I C -0.272 175.824 176.117 -0.034 0.000 1.001 374 I CA -0.765 60.564 61.300 0.049 0.000 1.129 374 I CB 1.508 39.425 38.000 -0.139 0.000 1.308 374 I HN 0.264 nan 8.210 nan 0.000 0.466 375 Y N 1.487 121.830 120.300 0.072 0.000 3.057 375 Y HA 0.104 4.654 4.550 0.000 0.000 0.148 375 Y C 2.045 177.937 175.900 -0.013 0.000 0.877 375 Y CA 0.861 58.971 58.100 0.018 0.000 1.833 375 Y CB -0.685 37.806 38.460 0.053 0.000 1.278 375 Y HN 0.666 nan 8.280 nan 0.000 0.357 376 N N 0.648 119.486 118.700 0.230 0.000 2.104 376 N HA -0.088 4.652 4.740 0.000 0.000 0.190 376 N C 0.220 175.771 175.510 0.067 0.000 1.024 376 N CA 1.124 54.244 53.050 0.116 0.000 0.853 376 N CB -1.055 37.493 38.487 0.101 0.000 1.008 376 N HN 0.114 nan 8.380 nan 0.000 0.424 377 V N 0.257 120.225 119.914 0.090 0.000 2.834 377 V HA 0.412 4.532 4.120 0.000 0.000 0.313 377 V C -0.292 175.815 176.094 0.022 0.000 1.060 377 V CA -0.920 61.420 62.300 0.067 0.000 0.989 377 V CB 1.663 33.550 31.823 0.107 0.000 1.041 377 V HN 0.140 nan 8.190 nan 0.000 0.459 378 L N 4.881 126.093 121.223 -0.018 0.000 2.381 378 L HA 0.714 5.054 4.340 0.000 0.000 0.268 378 L C -2.546 174.279 176.870 -0.075 0.000 0.997 378 L CA -1.998 52.766 54.840 -0.126 0.000 0.818 378 L CB 2.271 44.192 42.059 -0.230 0.000 1.310 378 L HN 0.405 nan 8.230 nan 0.000 0.416 379 P HA 0.234 nan 4.420 nan 0.000 0.274 379 P C -0.927 176.405 177.300 0.054 0.000 1.237 379 P CA -0.311 62.801 63.100 0.021 0.000 0.793 379 P CB 0.392 32.162 31.700 0.117 0.000 0.977 380 T N 1.798 116.385 114.554 0.055 0.000 2.817 380 T HA 0.420 4.770 4.350 0.000 0.000 0.293 380 T C -0.094 174.674 174.700 0.114 0.000 0.964 380 T CA 0.161 62.309 62.100 0.081 0.000 1.085 380 T CB -0.084 68.812 68.868 0.048 0.000 0.921 380 T HN 0.329 nan 8.240 nan 0.000 0.502 381 T N 2.108 116.745 114.554 0.139 0.000 2.907 381 T HA 0.680 5.030 4.350 0.000 0.000 0.292 381 T C -0.485 174.268 174.700 0.089 0.000 1.043 381 T CA -0.964 61.213 62.100 0.129 0.000 1.003 381 T CB 1.665 70.631 68.868 0.164 0.000 1.084 381 T HN 0.609 nan 8.240 nan 0.000 0.483 382 S N 1.413 117.155 115.700 0.071 0.000 2.536 382 S HA 0.732 5.202 4.470 0.000 0.000 0.287 382 S C -1.271 173.357 174.600 0.047 0.000 1.101 382 S CA -0.914 57.319 58.200 0.055 0.000 0.950 382 S CB 1.416 64.645 63.200 0.048 0.000 1.056 382 S HN 0.494 nan 8.310 nan 0.000 0.481 383 L N 3.378 124.625 121.223 0.039 0.000 2.264 383 L HA 0.685 5.026 4.340 0.000 0.000 0.289 383 L C -1.040 175.848 176.870 0.030 0.000 1.044 383 L CA -0.428 54.431 54.840 0.032 0.000 0.807 383 L CB 1.074 43.150 42.059 0.027 0.000 1.192 383 L HN 0.710 nan 8.230 nan 0.000 0.425 384 V N 6.148 126.078 119.914 0.027 0.000 2.540 384 V HA 0.361 4.481 4.120 0.000 0.000 0.302 384 V C -0.142 175.963 176.094 0.018 0.000 1.035 384 V CA -0.636 61.678 62.300 0.023 0.000 0.873 384 V CB 1.727 33.564 31.823 0.022 0.000 0.992 384 V HN 0.597 nan 8.190 nan 0.000 0.428 385 L N 4.769 126.002 121.223 0.016 0.000 3.048 385 L HA 0.802 5.142 4.340 0.000 0.000 0.234 385 L C 0.530 177.402 176.870 0.004 0.000 1.318 385 L CA 1.270 56.116 54.840 0.010 0.000 1.109 385 L CB -0.510 41.558 42.059 0.014 0.000 1.480 385 L HN 0.969 nan 8.230 nan 0.000 0.495 386 G N 0.173 108.975 108.800 0.003 0.000 2.374 386 G HA2 -0.082 3.878 3.960 0.000 0.000 0.067 386 G HA3 -0.082 3.878 3.960 0.000 0.000 0.067 386 G C 0.289 175.189 174.900 0.000 0.000 1.023 386 G CA -0.064 45.035 45.100 -0.002 0.000 1.131 386 G HN 0.109 nan 8.290 nan 0.000 0.436 387 K N 0.935 121.335 120.400 0.000 0.000 2.308 387 K HA 0.162 4.482 4.320 0.000 0.000 0.197 387 K C 1.009 177.612 176.600 0.006 0.000 1.049 387 K CA 1.161 57.449 56.287 0.001 0.000 0.991 387 K CB 0.258 32.757 32.500 -0.001 0.000 0.836 387 K HN 0.479 nan 8.250 nan 0.000 0.500 388 N N -0.655 118.050 118.700 0.008 0.000 1.872 388 N HA -0.076 4.665 4.740 0.000 0.000 0.223 388 N C -0.648 174.871 175.510 0.015 0.000 1.424 388 N CA -0.174 52.883 53.050 0.012 0.000 0.710 388 N CB -0.091 38.402 38.487 0.010 0.000 1.074 388 N HN -0.076 nan 8.380 nan 0.000 0.544 389 Q N 2.103 121.912 119.800 0.015 0.000 2.489 389 Q HA 0.123 4.463 4.340 0.000 0.000 0.231 389 Q C -0.242 175.772 176.000 0.023 0.000 1.273 389 Q CA 0.195 56.010 55.803 0.019 0.000 0.898 389 Q CB -0.194 28.555 28.738 0.018 0.000 1.545 389 Q HN 0.312 nan 8.270 nan 0.000 0.538 390 T N -0.348 114.221 114.554 0.025 0.000 2.743 390 T HA 0.208 4.558 4.350 0.000 0.000 0.290 390 T C 1.175 175.894 174.700 0.032 0.000 0.908 390 T CA -0.388 61.729 62.100 0.029 0.000 1.092 390 T CB 0.382 69.268 68.868 0.029 0.000 0.882 390 T HN 0.441 nan 8.240 nan 0.000 0.531 391 L N 1.706 122.949 121.223 0.034 0.000 2.072 391 L HA 0.347 4.687 4.340 0.000 0.000 0.205 391 L C 1.395 178.289 176.870 0.040 0.000 1.079 391 L CA 0.600 55.463 54.840 0.038 0.000 0.752 391 L CB -0.437 41.644 42.059 0.038 0.000 0.906 391 L HN 0.875 nan 8.230 nan 0.000 0.436 392 A N -0.527 122.317 122.820 0.039 0.000 2.594 392 A HA 0.545 4.865 4.320 0.000 0.000 0.296 392 A C -0.575 177.036 177.584 0.045 0.000 1.061 392 A CA -0.316 51.746 52.037 0.042 0.000 0.689 392 A CB 1.190 20.215 19.000 0.042 0.000 1.280 392 A HN 0.046 nan 8.150 nan 0.000 0.406 393 T N -0.100 114.484 114.554 0.050 0.000 2.824 393 T HA 0.682 5.032 4.350 0.000 0.000 0.282 393 T C -0.426 174.313 174.700 0.066 0.000 0.993 393 T CA -0.444 61.690 62.100 0.056 0.000 0.967 393 T CB 0.435 69.335 68.868 0.052 0.000 0.960 393 T HN 0.558 nan 8.240 nan 0.000 0.441 394 I N 4.721 125.338 120.570 0.079 0.000 2.322 394 I HA 0.222 4.392 4.170 0.000 0.000 0.292 394 I C 1.097 177.273 176.117 0.098 0.000 1.060 394 I CA -0.954 60.404 61.300 0.098 0.000 1.309 394 I CB 0.671 38.753 38.000 0.137 0.000 1.415 394 I HN 0.766 nan 8.210 nan 0.000 0.492 395 K N 5.544 125.994 120.400 0.083 0.000 2.494 395 K HA 0.143 4.463 4.320 0.000 0.000 0.273 395 K C 0.225 176.868 176.600 0.072 0.000 0.970 395 K CA -0.363 55.967 56.287 0.070 0.000 0.963 395 K CB 0.548 33.086 32.500 0.063 0.000 0.913 395 K HN 0.644 nan 8.250 nan 0.000 0.502 396 A N 3.824 126.677 122.820 0.055 0.000 2.906 396 A HA 0.057 4.377 4.320 0.000 0.000 0.289 396 A C -0.417 177.190 177.584 0.039 0.000 1.675 396 A CA -0.395 51.668 52.037 0.042 0.000 1.372 396 A CB -0.614 18.405 19.000 0.031 0.000 1.091 396 A HN 0.686 nan 8.150 nan 0.000 0.579 397 K N 1.903 122.329 120.400 0.043 0.000 2.404 397 K HA 0.066 4.386 4.320 0.000 0.000 0.271 397 K C 1.584 178.205 176.600 0.036 0.000 1.130 397 K CA 0.543 56.856 56.287 0.044 0.000 1.181 397 K CB 0.118 32.650 32.500 0.054 0.000 0.840 397 K HN 0.826 nan 8.250 nan 0.000 0.483 398 E N 3.098 123.321 120.200 0.037 0.000 1.998 398 E HA -0.294 4.056 4.350 0.000 0.000 0.221 398 E C 1.410 178.032 176.600 0.038 0.000 1.018 398 E CA 2.297 58.719 56.400 0.036 0.000 0.891 398 E CB -0.915 28.805 29.700 0.033 0.000 0.807 398 E HN 0.832 nan 8.360 nan 0.000 0.523 399 N N -0.847 117.876 118.700 0.037 0.000 2.571 399 N HA 0.490 5.230 4.740 0.000 0.000 0.298 399 N C 0.958 176.492 175.510 0.040 0.000 1.671 399 N CA 0.971 54.044 53.050 0.038 0.000 0.900 399 N CB 0.150 38.660 38.487 0.037 0.000 1.365 399 N HN 0.784 nan 8.380 nan 0.000 0.493 400 Q N -0.270 119.558 119.800 0.047 0.000 2.239 400 Q HA 0.703 5.043 4.340 0.000 0.000 0.219 400 Q C 0.595 176.645 176.000 0.084 0.000 0.901 400 Q CA 0.543 56.385 55.803 0.064 0.000 0.949 400 Q CB -0.798 27.985 28.738 0.074 0.000 1.038 400 Q HN 1.786 nan 8.270 nan 0.000 0.458 401 L N -1.688 119.558 121.223 0.038 0.000 2.409 401 L HA 0.834 5.174 4.340 0.000 0.000 0.262 401 L C 1.248 178.081 176.870 -0.061 0.000 1.346 401 L CA 0.273 55.099 54.840 -0.024 0.000 0.848 401 L CB 0.033 42.007 42.059 -0.142 0.000 1.006 401 L HN 0.545 nan 8.230 nan 0.000 0.505 402 S N -0.468 115.229 115.700 -0.006 0.000 2.469 402 S HA 0.296 4.766 4.470 0.000 0.000 0.238 402 S C 1.297 175.891 174.600 -0.011 0.000 0.998 402 S CA 1.808 60.021 58.200 0.022 0.000 0.957 402 S CB -0.159 63.064 63.200 0.039 0.000 0.764 402 S HN 2.205 nan 8.310 nan 0.000 0.514 403 Q N 0.500 120.243 119.800 -0.095 0.000 2.364 403 Q HA 0.645 4.985 4.340 0.000 0.000 0.267 403 Q C 0.028 175.834 176.000 -0.324 0.000 0.999 403 Q CA -0.184 55.514 55.803 -0.174 0.000 0.886 403 Q CB -0.159 28.471 28.738 -0.180 0.000 1.243 403 Q HN 0.786 nan 8.270 nan 0.000 0.415 404 I N 1.893 122.263 120.570 -0.333 0.000 2.440 404 I HA 0.512 4.682 4.170 0.000 0.000 0.294 404 I C -0.752 175.114 176.117 -0.419 0.000 0.995 404 I CA -0.875 60.116 61.300 -0.515 0.000 1.306 404 I CB 1.298 38.878 38.000 -0.701 0.000 1.407 404 I HN 0.678 nan 8.210 nan 0.000 0.501 405 L N 8.473 129.451 121.223 -0.408 0.000 2.283 405 L HA 0.611 4.951 4.340 0.000 0.000 0.281 405 L C -0.188 176.528 176.870 -0.257 0.000 1.033 405 L CA -0.120 54.554 54.840 -0.277 0.000 0.848 405 L CB 0.466 42.384 42.059 -0.234 0.000 1.226 405 L HN 0.658 nan 8.230 nan 0.000 0.429 406 A N 6.195 128.892 122.820 -0.205 0.000 2.264 406 A HA 0.870 5.190 4.320 0.000 0.000 0.304 406 A C -2.524 174.966 177.584 -0.157 0.000 1.100 406 A CA -1.668 50.267 52.037 -0.170 0.000 0.839 406 A CB -0.047 18.874 19.000 -0.130 0.000 1.121 406 A HN 0.624 nan 8.150 nan 0.000 0.496 407 P HA 0.033 nan 4.420 nan 0.000 0.265 407 P C -0.456 176.768 177.300 -0.127 0.000 1.187 407 P CA 0.742 63.752 63.100 -0.150 0.000 0.766 407 P CB 0.059 31.681 31.700 -0.130 0.000 0.820 408 N N 0.425 119.040 118.700 -0.142 0.000 2.714 408 N HA -0.185 4.555 4.740 0.000 0.000 0.253 408 N C -0.733 174.694 175.510 -0.138 0.000 1.024 408 N CA 1.096 54.065 53.050 -0.134 0.000 0.726 408 N CB -1.511 36.934 38.487 -0.070 0.000 0.908 408 N HN 0.446 nan 8.380 nan 0.000 0.542 409 N N -0.289 118.284 118.700 -0.211 0.000 2.396 409 N HA 0.361 5.101 4.740 0.000 0.000 0.275 409 N C -1.215 174.160 175.510 -0.225 0.000 1.218 409 N CA -0.343 52.625 53.050 -0.136 0.000 0.812 409 N CB 0.928 39.379 38.487 -0.060 0.000 1.592 409 N HN 0.038 nan 8.380 nan 0.000 0.480 410 Y N 0.705 121.016 120.300 0.018 0.000 2.341 410 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 410 Y C -0.451 175.526 175.900 0.128 0.000 1.014 410 Y CA -0.638 57.486 58.100 0.040 0.000 1.111 410 Y CB 1.204 39.668 38.460 0.006 0.000 1.194 410 Y HN 0.395 nan 8.280 nan 0.000 0.462 411 Y N 5.821 126.212 120.300 0.152 0.000 2.328 411 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 411 Y C -2.940 173.061 175.900 0.169 0.000 0.960 411 Y CA -3.609 54.571 58.100 0.133 0.000 1.134 411 Y CB 1.555 40.075 38.460 0.101 0.000 1.166 411 Y HN 0.395 nan 8.280 nan 0.000 0.464 412 P HA 0.222 nan 4.420 nan 0.000 0.277 412 P C -0.386 176.954 177.300 0.066 0.000 1.240 412 P CA -0.182 62.816 63.100 -0.171 0.000 0.798 412 P CB 0.850 32.398 31.700 -0.253 0.000 0.979 413 S N 1.617 117.401 115.700 0.140 0.000 2.527 413 S HA -0.086 4.384 4.470 0.000 0.000 0.274 413 S C 1.553 176.172 174.600 0.032 0.000 1.349 413 S CA 0.104 58.371 58.200 0.112 0.000 1.011 413 S CB 0.109 63.362 63.200 0.089 0.000 0.837 413 S HN 0.402 nan 8.310 nan 0.000 0.524 414 K N 1.960 122.361 120.400 0.003 0.000 2.097 414 K HA -0.114 4.206 4.320 0.000 0.000 0.205 414 K C 1.664 178.229 176.600 -0.058 0.000 1.050 414 K CA 1.387 57.620 56.287 -0.090 0.000 0.938 414 K CB -0.676 31.750 32.500 -0.124 0.000 0.718 414 K HN 0.774 nan 8.250 nan 0.000 0.442 415 N N 0.720 119.407 118.700 -0.022 0.000 2.512 415 N HA -0.081 4.659 4.740 0.000 0.000 0.183 415 N C 0.936 176.436 175.510 -0.016 0.000 1.073 415 N CA 0.444 53.483 53.050 -0.018 0.000 0.911 415 N CB -0.208 38.277 38.487 -0.004 0.000 0.964 415 N HN 0.098 nan 8.380 nan 0.000 0.447 416 L N -0.237 120.977 121.223 -0.014 0.000 2.544 416 L HA 0.623 4.963 4.340 0.000 0.000 0.256 416 L C 0.321 177.167 176.870 -0.039 0.000 1.097 416 L CA -1.331 53.499 54.840 -0.016 0.000 0.812 416 L CB 0.880 42.940 42.059 0.001 0.000 1.440 416 L HN 0.055 nan 8.230 nan 0.000 0.496 417 A N 0.663 123.458 122.820 -0.043 0.000 2.327 417 A HA 0.588 4.908 4.320 0.000 0.000 0.283 417 A C -2.368 175.168 177.584 -0.079 0.000 1.127 417 A CA -1.261 50.743 52.037 -0.055 0.000 0.810 417 A CB -0.059 18.915 19.000 -0.043 0.000 1.066 417 A HN 0.353 nan 8.150 nan 0.000 0.492 418 P HA 0.199 nan 4.420 nan 0.000 0.272 418 P C -0.462 176.774 177.300 -0.107 0.000 1.254 418 P CA -0.180 62.859 63.100 -0.102 0.000 0.795 418 P CB 0.405 32.052 31.700 -0.089 0.000 1.022 419 I N 0.354 120.849 120.570 -0.125 0.000 2.365 419 I HA 0.284 4.454 4.170 0.000 0.000 0.291 419 I C 0.449 176.520 176.117 -0.077 0.000 1.004 419 I CA -0.691 60.546 61.300 -0.105 0.000 1.311 419 I CB 1.068 39.000 38.000 -0.113 0.000 1.401 419 I HN 0.316 nan 8.210 nan 0.000 0.491 420 A N 7.530 130.320 122.820 -0.050 0.000 2.302 420 A HA 0.389 4.709 4.320 0.000 0.000 0.295 420 A C -0.620 176.949 177.584 -0.025 0.000 1.235 420 A CA -0.373 51.642 52.037 -0.037 0.000 0.876 420 A CB 0.309 19.294 19.000 -0.026 0.000 1.133 420 A HN 0.551 nan 8.150 nan 0.000 0.533 421 L N 3.225 124.431 121.223 -0.028 0.000 2.255 421 L HA 0.397 4.737 4.340 0.000 0.000 0.289 421 L C 0.373 177.240 176.870 -0.004 0.000 1.046 421 L CA 0.426 55.258 54.840 -0.014 0.000 0.816 421 L CB 0.060 42.105 42.059 -0.023 0.000 1.197 421 L HN 0.832 nan 8.230 nan 0.000 0.427 422 N N 2.824 121.529 118.700 0.007 0.000 2.360 422 N HA 0.520 5.260 4.740 0.000 0.000 0.211 422 N C -0.535 174.989 175.510 0.024 0.000 1.147 422 N CA 0.186 53.243 53.050 0.012 0.000 0.866 422 N CB 0.839 39.332 38.487 0.009 0.000 1.206 422 N HN 0.596 nan 8.380 nan 0.000 0.478 423 A N 0.003 122.841 122.820 0.030 0.000 2.604 423 A HA 0.629 4.949 4.320 0.000 0.000 0.295 423 A C -1.115 176.499 177.584 0.049 0.000 1.067 423 A CA -0.570 51.493 52.037 0.042 0.000 0.683 423 A CB 0.442 19.471 19.000 0.048 0.000 1.281 423 A HN 0.094 nan 8.150 nan 0.000 0.407 424 Q N 0.205 120.039 119.800 0.056 0.000 2.318 424 Q HA 0.396 4.736 4.340 0.000 0.000 0.270 424 Q C 0.231 176.276 176.000 0.074 0.000 1.237 424 Q CA 0.815 56.655 55.803 0.062 0.000 0.937 424 Q CB -1.454 27.321 28.738 0.061 0.000 1.375 424 Q HN 1.867 nan 8.270 nan 0.000 0.452 425 D N 1.074 121.515 120.400 0.068 0.000 2.608 425 D HA 0.431 5.071 4.640 0.000 0.000 0.224 425 D C 0.671 177.017 176.300 0.077 0.000 1.123 425 D CA 0.361 54.401 54.000 0.066 0.000 1.030 425 D CB -0.480 40.352 40.800 0.053 0.000 1.093 425 D HN 0.838 nan 8.370 nan 0.000 0.497 426 D N -0.362 120.104 120.400 0.109 0.000 2.479 426 D HA 0.422 5.062 4.640 0.000 0.000 0.221 426 D C 0.096 176.532 176.300 0.227 0.000 1.104 426 D CA -0.163 53.918 54.000 0.136 0.000 0.849 426 D CB 0.432 41.310 40.800 0.131 0.000 1.072 426 D HN 0.438 nan 8.370 nan 0.000 0.502 427 F N -0.348 119.616 119.950 0.023 0.000 3.152 427 F HA 0.489 5.016 4.527 0.000 0.000 0.367 427 F C 1.314 177.126 175.800 0.020 0.000 1.272 427 F CA -0.301 57.712 58.000 0.020 0.000 1.172 427 F CB 1.604 40.615 39.000 0.018 0.000 1.552 427 F HN -0.001 nan 8.300 nan 0.000 0.616 428 S N 2.342 117.998 115.700 -0.072 0.000 2.584 428 S HA 0.039 4.509 4.470 0.000 0.000 0.240 428 S C 1.681 176.304 174.600 0.039 0.000 0.975 428 S CA 1.388 59.578 58.200 -0.017 0.000 0.949 428 S CB -0.575 62.583 63.200 -0.070 0.000 0.761 428 S HN 0.757 nan 8.310 nan 0.000 0.536 429 S N 1.010 116.787 115.700 0.129 0.000 2.660 429 S HA 0.419 4.889 4.470 0.000 0.000 0.227 429 S C 0.755 175.444 174.600 0.149 0.000 0.948 429 S CA 0.458 58.752 58.200 0.156 0.000 0.948 429 S CB -0.393 62.956 63.200 0.247 0.000 0.779 429 S HN 0.514 nan 8.310 nan 0.000 0.487 430 T N 0.564 115.199 114.554 0.136 0.000 2.963 430 T HA 0.645 4.995 4.350 0.000 0.000 0.328 430 T C -3.399 171.345 174.700 0.074 0.000 1.048 430 T CA -2.007 60.154 62.100 0.100 0.000 1.033 430 T CB 1.710 70.643 68.868 0.107 0.000 1.010 430 T HN -0.081 nan 8.240 nan 0.000 0.469 431 P HA 0.393 nan 4.420 nan 0.000 0.274 431 P C -0.244 177.085 177.300 0.047 0.000 1.256 431 P CA -0.798 62.330 63.100 0.047 0.000 0.795 431 P CB 0.599 32.323 31.700 0.040 0.000 1.038 432 I N 0.910 121.506 120.570 0.044 0.000 2.294 432 I HA 0.110 4.280 4.170 0.000 0.000 0.295 432 I C 0.586 176.735 176.117 0.054 0.000 1.098 432 I CA 0.084 61.412 61.300 0.047 0.000 1.277 432 I CB -0.187 37.837 38.000 0.041 0.000 1.434 432 I HN 0.253 nan 8.210 nan 0.000 0.498 433 T N 5.978 120.567 114.554 0.058 0.000 2.880 433 T HA 0.595 4.945 4.350 0.000 0.000 0.279 433 T C -0.093 174.659 174.700 0.086 0.000 0.990 433 T CA -0.763 61.378 62.100 0.069 0.000 0.938 433 T CB 1.698 70.601 68.868 0.059 0.000 1.206 433 T HN 0.531 nan 8.240 nan 0.000 0.573 434 M N 2.991 122.656 119.600 0.109 0.000 2.559 434 M HA 0.162 4.642 4.480 0.000 0.000 0.159 434 M C -1.254 175.149 176.300 0.172 0.000 0.946 434 M CA -0.723 54.660 55.300 0.139 0.000 0.832 434 M CB 0.669 33.373 32.600 0.174 0.000 2.994 434 M HN 0.830 nan 8.290 nan 0.000 0.374 435 N N 1.913 120.696 118.700 0.139 0.000 2.237 435 N HA -0.108 4.632 4.740 0.000 0.000 0.222 435 N C 0.466 176.114 175.510 0.230 0.000 1.311 435 N CA 0.229 53.371 53.050 0.154 0.000 0.880 435 N CB 0.293 38.849 38.487 0.115 0.000 1.106 435 N HN 0.554 nan 8.380 nan 0.000 0.435 436 Y N 0.347 120.691 120.300 0.072 0.000 2.193 436 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 436 Y C 1.611 177.599 175.900 0.146 0.000 1.166 436 Y CA 1.865 60.015 58.100 0.082 0.000 1.181 436 Y CB -0.559 37.913 38.460 0.020 0.000 0.976 436 Y HN 0.612 nan 8.280 nan 0.000 0.520 437 N N -0.051 118.689 118.700 0.068 0.000 2.106 437 N HA -0.158 4.582 4.740 0.000 0.000 0.188 437 N C 1.852 177.368 175.510 0.011 0.000 1.029 437 N CA 1.585 54.621 53.050 -0.024 0.000 0.848 437 N CB -0.458 38.039 38.487 0.017 0.000 1.007 437 N HN 0.497 nan 8.380 nan 0.000 0.423 438 Q N -0.445 119.397 119.800 0.070 0.000 2.014 438 Q HA -0.200 4.140 4.340 0.000 0.000 0.207 438 Q C 1.851 177.908 176.000 0.095 0.000 0.993 438 Q CA 1.639 57.487 55.803 0.075 0.000 0.850 438 Q CB -0.430 28.365 28.738 0.096 0.000 0.916 438 Q HN 0.367 nan 8.270 nan 0.000 0.417 439 F N 1.240 121.204 119.950 0.024 0.000 2.115 439 F HA -0.282 4.245 4.527 0.000 0.000 0.300 439 F C 1.859 177.662 175.800 0.005 0.000 1.092 439 F CA 1.487 59.520 58.000 0.054 0.000 1.245 439 F CB -0.220 38.851 39.000 0.118 0.000 0.995 439 F HN 0.012 nan 8.300 nan 0.000 0.481 440 L N -0.115 121.185 121.223 0.128 0.000 2.093 440 L HA -0.210 4.130 4.340 0.000 0.000 0.208 440 L C 2.533 179.345 176.870 -0.096 0.000 1.085 440 L CA 1.798 56.624 54.840 -0.024 0.000 0.755 440 L CB -0.733 41.222 42.059 -0.173 0.000 0.904 440 L HN 0.247 nan 8.230 nan 0.000 0.435 441 E N 0.196 120.351 120.200 -0.074 0.000 2.110 441 E HA -0.279 4.071 4.350 0.000 0.000 0.193 441 E C 2.164 178.709 176.600 -0.092 0.000 0.988 441 E CA 1.119 57.475 56.400 -0.073 0.000 0.804 441 E CB 0.018 29.693 29.700 -0.042 0.000 0.745 441 E HN 0.265 nan 8.360 nan 0.000 0.458 442 L N 1.526 122.680 121.223 -0.115 0.000 2.046 442 L HA -0.163 4.177 4.340 0.000 0.000 0.208 442 L C 2.124 178.911 176.870 -0.138 0.000 1.077 442 L CA 2.090 56.859 54.840 -0.119 0.000 0.747 442 L CB -0.536 41.426 42.059 -0.163 0.000 0.896 442 L HN 0.156 nan 8.230 nan 0.000 0.432 443 E N -0.733 119.319 120.200 -0.247 0.000 2.106 443 E HA -0.260 4.090 4.350 0.000 0.000 0.192 443 E C 2.217 178.642 176.600 -0.291 0.000 0.984 443 E CA 0.987 57.185 56.400 -0.337 0.000 0.806 443 E CB -0.027 29.496 29.700 -0.295 0.000 0.750 443 E HN 0.526 nan 8.360 nan 0.000 0.458 444 K N -0.063 120.219 120.400 -0.196 0.000 2.025 444 K HA -0.068 4.252 4.320 0.000 0.000 0.207 444 K C 0.578 177.088 176.600 -0.150 0.000 1.049 444 K CA 1.600 57.786 56.287 -0.170 0.000 0.933 444 K CB 0.119 32.542 32.500 -0.127 0.000 0.714 444 K HN 0.119 nan 8.250 nan 0.000 0.438 445 T N -0.545 113.940 114.554 -0.115 0.000 3.378 445 T HA 0.316 4.666 4.350 0.000 0.000 0.359 445 T C -0.779 173.888 174.700 -0.055 0.000 1.815 445 T CA -0.784 61.266 62.100 -0.084 0.000 1.509 445 T CB 0.577 69.408 68.868 -0.062 0.000 1.049 445 T HN -0.028 nan 8.240 nan 0.000 0.705 446 K N 3.037 123.405 120.400 -0.053 0.000 1.895 446 K HA 0.007 4.327 4.320 0.000 0.000 0.229 446 K C 0.170 176.796 176.600 0.044 0.000 1.161 446 K CA 0.378 56.682 56.287 0.029 0.000 1.288 446 K CB -0.252 32.292 32.500 0.073 0.000 0.962 446 K HN 0.760 nan 8.250 nan 0.000 0.326 447 Q N 2.902 122.721 119.800 0.033 0.000 2.616 447 Q HA 0.239 4.579 4.340 0.000 0.000 0.254 447 Q C -1.842 174.168 176.000 0.017 0.000 0.975 447 Q CA -0.581 55.237 55.803 0.025 0.000 0.976 447 Q CB 0.912 29.655 28.738 0.008 0.000 1.594 447 Q HN 0.355 nan 8.270 nan 0.000 0.425 448 L N 2.038 123.274 121.223 0.022 0.000 2.279 448 L HA 0.751 5.091 4.340 0.000 0.000 0.262 448 L C -0.444 176.439 176.870 0.020 0.000 1.019 448 L CA -1.091 53.760 54.840 0.018 0.000 0.823 448 L CB 2.314 44.384 42.059 0.018 0.000 1.358 448 L HN 0.633 nan 8.230 nan 0.000 0.432 449 R N 0.967 121.480 120.500 0.021 0.000 2.561 449 R HA 0.612 4.952 4.340 0.000 0.000 0.297 449 R C -1.707 174.613 176.300 0.033 0.000 0.969 449 R CA -0.632 55.483 56.100 0.026 0.000 0.879 449 R CB 1.534 31.846 30.300 0.021 0.000 1.178 449 R HN 0.524 nan 8.270 nan 0.000 0.445 450 L N 4.344 125.593 121.223 0.044 0.000 2.301 450 L HA 0.324 4.664 4.340 0.000 0.000 0.278 450 L C -0.917 175.995 176.870 0.071 0.000 1.022 450 L CA -0.631 54.242 54.840 0.056 0.000 0.854 450 L CB 1.558 43.654 42.059 0.061 0.000 1.226 450 L HN 0.471 nan 8.230 nan 0.000 0.429 451 D N 2.332 122.770 120.400 0.064 0.000 2.347 451 D HA 0.264 4.904 4.640 0.000 0.000 0.235 451 D C -0.046 176.305 176.300 0.084 0.000 1.149 451 D CA 0.033 54.074 54.000 0.068 0.000 0.850 451 D CB 1.490 42.320 40.800 0.050 0.000 1.061 451 D HN 0.323 nan 8.370 nan 0.000 0.487 452 T N 1.496 116.114 114.554 0.107 0.000 2.895 452 T HA 0.377 4.727 4.350 0.000 0.000 0.283 452 T C 0.305 175.055 174.700 0.083 0.000 1.014 452 T CA -0.995 61.180 62.100 0.124 0.000 1.037 452 T CB 1.689 70.672 68.868 0.192 0.000 1.006 452 T HN 0.315 nan 8.240 nan 0.000 0.468 453 D N 1.147 121.570 120.400 0.038 0.000 2.530 453 D HA 0.157 4.797 4.640 0.000 0.000 0.282 453 D C 0.154 176.347 176.300 -0.178 0.000 1.204 453 D CA -0.715 53.262 54.000 -0.038 0.000 1.093 453 D CB 0.591 41.362 40.800 -0.048 0.000 1.154 453 D HN 0.455 nan 8.370 nan 0.000 0.593 454 Q N -0.841 118.761 119.800 -0.331 0.000 2.182 454 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 454 Q C -0.118 175.372 176.000 -0.851 0.000 0.861 454 Q CA -0.213 55.092 55.803 -0.829 0.000 1.098 454 Q CB 1.182 29.670 28.738 -0.415 0.000 1.188 454 Q HN 0.258 nan 8.270 nan 0.000 0.464 455 V N 1.748 121.365 119.914 -0.495 0.000 2.743 455 V HA 0.080 4.200 4.120 0.000 0.000 0.356 455 V C -0.408 175.613 176.094 -0.122 0.000 1.594 455 V CA 0.116 62.281 62.300 -0.225 0.000 1.652 455 V CB -1.144 30.627 31.823 -0.086 0.000 1.389 455 V HN 0.240 nan 8.190 nan 0.000 0.514 456 Y N 1.015 121.350 120.300 0.057 0.000 2.296 456 Y HA 0.480 5.030 4.550 0.000 0.000 0.343 456 Y C 1.511 177.528 175.900 0.194 0.000 1.292 456 Y CA -0.083 58.060 58.100 0.073 0.000 1.490 456 Y CB 0.317 38.752 38.460 -0.042 0.000 1.359 456 Y HN 0.401 nan 8.280 nan 0.000 0.599 457 G N 0.045 109.101 108.800 0.426 0.000 3.022 457 G HA2 0.179 4.139 3.960 0.000 0.000 0.157 457 G HA3 0.179 4.139 3.960 0.000 0.000 0.157 457 G C -0.810 174.276 174.900 0.311 0.000 1.468 457 G CA -0.987 44.295 45.100 0.304 0.000 1.058 457 G HN 0.693 nan 8.290 nan 0.000 0.581 458 N N -1.039 117.769 118.700 0.179 0.000 2.445 458 N HA 0.418 5.158 4.740 0.000 0.000 0.264 458 N C -0.644 174.875 175.510 0.015 0.000 1.227 458 N CA -0.298 52.780 53.050 0.047 0.000 0.963 458 N CB 1.451 39.939 38.487 0.001 0.000 1.188 458 N HN 0.182 nan 8.380 nan 0.000 0.491 459 I N 0.957 121.412 120.570 -0.193 0.000 2.412 459 I HA 0.336 4.506 4.170 0.000 0.000 0.296 459 I C -0.049 175.971 176.117 -0.162 0.000 0.987 459 I CA -0.759 60.382 61.300 -0.266 0.000 1.180 459 I CB 1.565 39.178 38.000 -0.645 0.000 1.340 459 I HN 0.478 nan 8.210 nan 0.000 0.455 460 A N 4.595 127.353 122.820 -0.103 0.000 2.302 460 A HA 0.580 4.900 4.320 0.000 0.000 0.295 460 A C 0.190 177.790 177.584 0.027 0.000 1.235 460 A CA -0.310 51.617 52.037 -0.184 0.000 0.876 460 A CB -0.080 18.630 19.000 -0.484 0.000 1.133 460 A HN 0.747 nan 8.150 nan 0.000 0.533 461 T N -0.099 114.468 114.554 0.021 0.000 2.940 461 T HA 0.547 4.897 4.350 0.000 0.000 0.288 461 T C -0.588 174.217 174.700 0.175 0.000 1.033 461 T CA -0.521 61.662 62.100 0.138 0.000 1.033 461 T CB 1.044 69.968 68.868 0.094 0.000 1.079 461 T HN 0.506 nan 8.240 nan 0.000 0.496 462 Y N 2.337 122.710 120.300 0.122 0.000 2.350 462 Y HA 0.416 4.966 4.550 0.000 0.000 0.340 462 Y C 0.150 176.120 175.900 0.117 0.000 1.006 462 Y CA -1.085 57.053 58.100 0.063 0.000 1.166 462 Y CB 0.782 39.236 38.460 -0.009 0.000 1.168 462 Y HN 0.750 nan 8.280 nan 0.000 0.502 463 N N 6.084 124.516 118.700 -0.448 0.000 2.420 463 N HA 0.033 4.773 4.740 0.000 0.000 0.249 463 N C 0.268 175.491 175.510 -0.477 0.000 1.033 463 N CA 0.177 53.060 53.050 -0.279 0.000 0.944 463 N CB 0.051 38.425 38.487 -0.190 0.000 1.113 463 N HN 0.826 nan 8.380 nan 0.000 0.502 464 F N 1.482 121.285 119.950 -0.244 0.000 2.373 464 F HA -0.120 4.407 4.527 0.000 0.000 0.300 464 F C 1.846 177.601 175.800 -0.075 0.000 1.080 464 F CA 0.746 58.705 58.000 -0.068 0.000 1.417 464 F CB 0.482 39.546 39.000 0.106 0.000 1.070 464 F HN 0.487 nan 8.300 nan 0.000 0.546 465 E N -0.047 120.177 120.200 0.039 0.000 2.086 465 E HA -0.099 4.251 4.350 0.000 0.000 0.190 465 E C 1.373 177.954 176.600 -0.031 0.000 0.975 465 E CA 1.273 57.687 56.400 0.022 0.000 0.813 465 E CB -0.594 29.115 29.700 0.015 0.000 0.768 465 E HN 0.533 nan 8.360 nan 0.000 0.457 466 N N -1.364 117.277 118.700 -0.098 0.000 2.159 466 N HA 0.156 4.896 4.740 0.000 0.000 0.217 466 N C 0.984 176.408 175.510 -0.143 0.000 1.223 466 N CA 0.587 53.583 53.050 -0.090 0.000 0.896 466 N CB 0.827 39.273 38.487 -0.068 0.000 1.064 466 N HN 0.120 nan 8.380 nan 0.000 0.518 467 G N 0.607 109.207 108.800 -0.334 0.000 2.147 467 G HA2 -0.349 3.611 3.960 0.000 0.000 0.244 467 G HA3 -0.349 3.611 3.960 0.000 0.000 0.244 467 G C -0.264 174.447 174.900 -0.315 0.000 1.005 467 G CA 0.135 44.945 45.100 -0.483 0.000 0.713 467 G HN 0.623 nan 8.290 nan 0.000 0.515 468 R N 0.121 120.443 120.500 -0.297 0.000 2.265 468 R HA 0.491 4.831 4.340 0.000 0.000 0.314 468 R C 0.188 176.424 176.300 -0.108 0.000 1.053 468 R CA -0.536 55.484 56.100 -0.134 0.000 0.931 468 R CB 0.796 31.038 30.300 -0.096 0.000 1.024 468 R HN 0.066 nan 8.270 nan 0.000 0.457 469 V N 6.114 126.027 119.914 -0.001 0.000 2.372 469 V HA 0.292 4.412 4.120 0.000 0.000 0.261 469 V C 0.460 176.525 176.094 -0.048 0.000 1.055 469 V CA -0.127 62.190 62.300 0.027 0.000 0.930 469 V CB 0.613 32.489 31.823 0.088 0.000 1.031 469 V HN 0.710 nan 8.190 nan 0.000 0.479 470 R N 3.225 123.679 120.500 -0.076 0.000 2.740 470 R HA 0.635 4.975 4.340 0.000 0.000 0.282 470 R C -1.146 175.054 176.300 -0.167 0.000 0.969 470 R CA -0.776 55.255 56.100 -0.114 0.000 0.918 470 R CB 2.242 32.497 30.300 -0.075 0.000 1.175 470 R HN 0.469 nan 8.270 nan 0.000 0.464 471 V N 3.850 123.637 119.914 -0.212 0.000 2.364 471 V HA -0.002 4.118 4.120 0.000 0.000 0.252 471 V C 0.011 176.030 176.094 -0.125 0.000 1.075 471 V CA -0.084 62.080 62.300 -0.227 0.000 1.033 471 V CB 0.297 31.988 31.823 -0.221 0.000 1.116 471 V HN 0.670 nan 8.190 nan 0.000 0.488 472 D N 3.918 124.250 120.400 -0.114 0.000 2.390 472 D HA 0.059 4.699 4.640 0.000 0.000 0.249 472 D C 1.464 177.714 176.300 -0.082 0.000 1.144 472 D CA 0.394 54.342 54.000 -0.088 0.000 0.880 472 D CB 1.587 42.334 40.800 -0.087 0.000 1.182 472 D HN 0.611 nan 8.370 nan 0.000 0.451 473 T N 0.233 114.750 114.554 -0.062 0.000 3.088 473 T HA 0.130 4.480 4.350 0.000 0.000 0.259 473 T C 1.793 176.459 174.700 -0.057 0.000 1.122 473 T CA 0.341 62.413 62.100 -0.048 0.000 1.095 473 T CB 0.011 68.859 68.868 -0.032 0.000 0.930 473 T HN 0.376 nan 8.240 nan 0.000 0.508 474 G N 1.465 110.222 108.800 -0.072 0.000 2.394 474 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 474 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 474 G C 0.743 175.581 174.900 -0.105 0.000 1.176 474 G CA -0.075 44.976 45.100 -0.082 0.000 0.786 474 G HN 0.518 nan 8.290 nan 0.000 0.533 475 S N 1.298 116.917 115.700 -0.135 0.000 2.448 475 S HA 0.328 4.798 4.470 0.000 0.000 0.279 475 S C -0.309 174.174 174.600 -0.194 0.000 1.195 475 S CA -0.520 57.565 58.200 -0.191 0.000 1.051 475 S CB 0.746 63.794 63.200 -0.252 0.000 0.948 475 S HN 0.442 nan 8.310 nan 0.000 0.493 476 N N 1.974 120.580 118.700 -0.157 0.000 2.284 476 N HA 0.185 4.926 4.740 0.000 0.000 0.300 476 N C 0.161 175.647 175.510 -0.040 0.000 1.047 476 N CA -0.690 52.310 53.050 -0.083 0.000 0.821 476 N CB 0.874 39.360 38.487 -0.002 0.000 1.337 476 N HN 0.634 nan 8.380 nan 0.000 0.482 477 W N 1.801 123.147 121.300 0.076 0.000 2.387 477 W HA -0.067 4.593 4.660 0.000 0.000 0.272 477 W C 2.023 178.594 176.519 0.086 0.000 1.224 477 W CA 0.424 57.839 57.345 0.117 0.000 1.210 477 W CB 0.316 29.919 29.460 0.238 0.000 1.125 477 W HN 0.511 nan 8.180 nan 0.000 0.572 478 S N -0.344 115.512 115.700 0.259 0.000 2.496 478 S HA -0.083 4.387 4.470 0.000 0.000 0.224 478 S C 1.263 175.918 174.600 0.093 0.000 0.996 478 S CA 0.720 59.008 58.200 0.146 0.000 0.927 478 S CB -0.115 63.135 63.200 0.084 0.000 0.774 478 S HN 0.364 nan 8.310 nan 0.000 0.524 479 E N 0.307 120.548 120.200 0.068 0.000 2.285 479 E HA -0.003 4.347 4.350 0.000 0.000 0.194 479 E C 1.537 178.158 176.600 0.036 0.000 0.997 479 E CA 0.637 57.051 56.400 0.025 0.000 0.845 479 E CB 0.144 29.832 29.700 -0.020 0.000 0.782 479 E HN 0.252 nan 8.360 nan 0.000 0.491 480 V N 0.476 120.439 119.914 0.081 0.000 2.690 480 V HA -0.072 4.048 4.120 0.000 0.000 0.240 480 V C 2.029 178.205 176.094 0.136 0.000 1.078 480 V CA 0.443 62.802 62.300 0.098 0.000 1.102 480 V CB -0.081 31.801 31.823 0.098 0.000 0.800 480 V HN 0.175 nan 8.190 nan 0.000 0.479 481 L N 0.494 121.842 121.223 0.208 0.000 1.997 481 L HA -0.201 4.139 4.340 0.000 0.000 0.216 481 L C -0.100 176.796 176.870 0.043 0.000 1.074 481 L CA 2.279 57.203 54.840 0.141 0.000 0.763 481 L CB -1.889 40.275 42.059 0.174 0.000 0.890 481 L HN 0.339 nan 8.230 nan 0.000 0.434 482 P HA -0.208 nan 4.420 nan 0.000 0.216 482 P C 1.478 178.786 177.300 0.014 0.000 1.157 482 P CA 1.299 64.413 63.100 0.022 0.000 0.880 482 P CB -0.076 31.640 31.700 0.026 0.000 0.791 483 Q N -0.605 119.209 119.800 0.023 0.000 2.050 483 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 483 Q C 2.363 178.369 176.000 0.011 0.000 0.980 483 Q CA 1.372 57.188 55.803 0.022 0.000 0.840 483 Q CB -1.225 27.533 28.738 0.033 0.000 0.898 483 Q HN 0.360 nan 8.270 nan 0.000 0.424 484 I N 1.176 121.747 120.570 0.002 0.000 2.118 484 I HA -0.356 3.814 4.170 0.000 0.000 0.241 484 I C 2.425 178.497 176.117 -0.075 0.000 1.070 484 I CA 1.576 62.850 61.300 -0.044 0.000 1.327 484 I CB -0.453 37.472 38.000 -0.124 0.000 1.034 484 I HN 0.296 nan 8.210 nan 0.000 0.405 485 Q N 0.128 119.877 119.800 -0.085 0.000 2.291 485 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 485 Q C 1.729 177.718 176.000 -0.018 0.000 0.976 485 Q CA 0.972 56.737 55.803 -0.063 0.000 0.875 485 Q CB -0.020 28.693 28.738 -0.042 0.000 0.927 485 Q HN 0.481 nan 8.270 nan 0.000 0.450 486 E N -0.323 119.872 120.200 -0.007 0.000 2.452 486 E HA -0.020 4.330 4.350 0.000 0.000 0.197 486 E C 1.265 177.873 176.600 0.013 0.000 1.022 486 E CA 0.899 57.304 56.400 0.008 0.000 0.890 486 E CB 0.760 30.467 29.700 0.011 0.000 0.918 486 E HN 0.371 nan 8.360 nan 0.000 0.496 487 T N -1.732 112.829 114.554 0.012 0.000 3.231 487 T HA 0.142 4.492 4.350 0.000 0.000 0.292 487 T C 0.359 175.072 174.700 0.023 0.000 1.001 487 T CA -0.289 61.824 62.100 0.021 0.000 0.920 487 T CB 0.032 68.917 68.868 0.028 0.000 1.140 487 T HN -0.009 nan 8.240 nan 0.000 0.525 488 T N -0.636 113.927 114.554 0.016 0.000 2.906 488 T HA 0.810 5.160 4.350 0.000 0.000 0.295 488 T C -0.472 174.246 174.700 0.029 0.000 1.061 488 T CA -0.756 61.357 62.100 0.021 0.000 1.000 488 T CB 1.749 70.622 68.868 0.009 0.000 1.103 488 T HN 0.385 nan 8.240 nan 0.000 0.486 489 A N 2.351 125.194 122.820 0.040 0.000 2.276 489 A HA 0.620 4.940 4.320 0.000 0.000 0.300 489 A C 0.469 178.091 177.584 0.063 0.000 1.235 489 A CA -0.786 51.284 52.037 0.055 0.000 0.867 489 A CB 0.256 19.293 19.000 0.060 0.000 1.137 489 A HN 0.845 nan 8.150 nan 0.000 0.527 490 R N 3.222 123.764 120.500 0.070 0.000 2.265 490 R HA 0.523 4.863 4.340 0.000 0.000 0.314 490 R C -1.299 175.054 176.300 0.088 0.000 1.053 490 R CA -0.094 56.052 56.100 0.076 0.000 0.931 490 R CB 0.274 30.611 30.300 0.060 0.000 1.024 490 R HN 0.710 nan 8.270 nan 0.000 0.457 491 I N 6.554 127.202 120.570 0.131 0.000 2.466 491 I HA 0.352 4.522 4.170 0.000 0.000 0.289 491 I C -0.310 175.950 176.117 0.239 0.000 1.026 491 I CA -0.777 60.626 61.300 0.171 0.000 1.078 491 I CB 2.060 40.236 38.000 0.294 0.000 1.249 491 I HN 0.472 nan 8.210 nan 0.000 0.429 492 I N 5.952 126.537 120.570 0.025 0.000 2.404 492 I HA 0.449 4.619 4.170 0.000 0.000 0.293 492 I C -1.098 174.920 176.117 -0.165 0.000 0.992 492 I CA -0.666 60.608 61.300 -0.042 0.000 1.149 492 I CB 1.874 39.756 38.000 -0.198 0.000 1.315 492 I HN 0.378 nan 8.210 nan 0.000 0.446 493 F N 6.666 126.324 119.950 -0.486 0.000 2.573 493 F HA 0.388 4.915 4.527 0.000 0.000 0.316 493 F C -0.568 174.949 175.800 -0.471 0.000 1.148 493 F CA -1.075 56.495 58.000 -0.716 0.000 0.940 493 F CB 1.437 39.514 39.000 -1.538 0.000 1.214 493 F HN 0.521 nan 8.300 nan 0.000 0.448 494 N N 3.063 121.209 118.700 -0.922 0.000 2.761 494 N HA 0.247 4.987 4.740 0.000 0.000 0.317 494 N C 0.656 175.642 175.510 -0.873 0.000 1.546 494 N CA -0.044 52.583 53.050 -0.705 0.000 1.015 494 N CB 0.509 38.776 38.487 -0.367 0.000 1.343 494 N HN 0.714 nan 8.380 nan 0.000 0.504 495 G N 0.306 108.134 108.800 -1.620 0.000 2.539 495 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 495 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 495 G C 1.319 175.943 174.900 -0.460 0.000 1.141 495 G CA 0.068 44.493 45.100 -1.124 0.000 0.806 495 G HN 0.410 nan 8.290 nan 0.000 0.533 496 K N -0.115 120.054 120.400 -0.385 0.000 1.973 496 K HA -0.036 4.284 4.320 0.000 0.000 0.210 496 K C 0.539 177.111 176.600 -0.046 0.000 1.045 496 K CA 1.507 57.764 56.287 -0.049 0.000 0.937 496 K CB 0.174 32.678 32.500 0.006 0.000 0.721 496 K HN 0.039 nan 8.250 nan 0.000 0.438 497 D N -0.629 119.710 120.400 -0.102 0.000 2.636 497 D HA 0.129 4.769 4.640 0.000 0.000 0.270 497 D C -0.323 175.895 176.300 -0.135 0.000 1.430 497 D CA -0.089 53.862 54.000 -0.081 0.000 0.796 497 D CB 1.050 41.827 40.800 -0.039 0.000 1.117 497 D HN 0.101 nan 8.370 nan 0.000 0.480 498 L N -0.828 120.277 121.223 -0.197 0.000 5.174 498 L HA -0.280 4.060 4.340 0.000 0.000 0.420 498 L C -0.225 176.543 176.870 -0.170 0.000 0.973 498 L CA 0.911 55.615 54.840 -0.227 0.000 1.381 498 L CB -2.627 39.245 42.059 -0.312 0.000 1.819 498 L HN 0.142 nan 8.230 nan 0.000 0.645 499 N N 0.450 119.063 118.700 -0.144 0.000 2.518 499 N HA 0.395 5.135 4.740 0.000 0.000 0.266 499 N C 0.375 175.799 175.510 -0.143 0.000 1.196 499 N CA -0.261 52.722 53.050 -0.110 0.000 0.947 499 N CB 0.442 38.889 38.487 -0.067 0.000 1.098 499 N HN 0.214 nan 8.380 nan 0.000 0.450 500 L N 2.058 123.208 121.223 -0.121 0.000 2.407 500 L HA 0.194 4.534 4.340 0.000 0.000 0.282 500 L C -0.607 176.208 176.870 -0.092 0.000 1.110 500 L CA -0.577 54.185 54.840 -0.130 0.000 0.863 500 L CB -0.062 41.933 42.059 -0.107 0.000 1.207 500 L HN 0.245 nan 8.230 nan 0.000 0.454 501 V N 3.239 123.111 119.914 -0.069 0.000 2.407 501 V HA 0.254 4.374 4.120 0.000 0.000 0.278 501 V C 0.190 176.368 176.094 0.141 0.000 1.037 501 V CA -0.685 61.643 62.300 0.046 0.000 0.900 501 V CB 1.558 33.463 31.823 0.137 0.000 0.983 501 V HN 0.717 nan 8.190 nan 0.000 0.459 502 E N 5.549 125.805 120.200 0.094 0.000 2.151 502 E HA 0.556 4.906 4.350 0.000 0.000 0.275 502 E C -0.926 175.739 176.600 0.108 0.000 0.936 502 E CA -0.862 55.605 56.400 0.111 0.000 0.777 502 E CB 1.086 30.807 29.700 0.035 0.000 1.108 502 E HN 0.523 nan 8.360 nan 0.000 0.401 503 R N 3.332 123.916 120.500 0.140 0.000 2.795 503 R HA 0.512 4.852 4.340 0.000 0.000 0.275 503 R C -0.703 175.643 176.300 0.076 0.000 0.981 503 R CA -0.855 55.233 56.100 -0.020 0.000 0.917 503 R CB 1.888 31.911 30.300 -0.461 0.000 1.202 503 R HN 0.617 nan 8.270 nan 0.000 0.469 504 R N 1.592 122.171 120.500 0.131 0.000 2.480 504 R HA 0.532 4.872 4.340 0.000 0.000 0.306 504 R C -0.518 175.816 176.300 0.056 0.000 0.958 504 R CA -0.793 55.374 56.100 0.111 0.000 0.861 504 R CB 1.521 31.892 30.300 0.120 0.000 1.171 504 R HN 0.348 nan 8.270 nan 0.000 0.445 505 I N 1.729 122.315 120.570 0.027 0.000 2.493 505 I HA 0.359 4.529 4.170 0.000 0.000 0.298 505 I C 0.273 176.409 176.117 0.031 0.000 0.998 505 I CA -0.626 60.681 61.300 0.011 0.000 1.137 505 I CB 1.991 39.977 38.000 -0.023 0.000 1.310 505 I HN 0.582 nan 8.210 nan 0.000 0.445 506 A N 4.408 127.254 122.820 0.042 0.000 2.484 506 A HA 0.707 5.027 4.320 0.000 0.000 0.268 506 A C 0.119 177.728 177.584 0.041 0.000 1.114 506 A CA 0.006 52.073 52.037 0.050 0.000 0.780 506 A CB -0.428 18.613 19.000 0.069 0.000 1.061 506 A HN 0.872 nan 8.150 nan 0.000 0.505 507 A N 2.803 125.644 122.820 0.036 0.000 2.380 507 A HA 0.660 4.980 4.320 0.000 0.000 0.315 507 A C -0.219 177.382 177.584 0.029 0.000 1.101 507 A CA -0.563 51.492 52.037 0.030 0.000 0.771 507 A CB 1.059 20.076 19.000 0.028 0.000 1.287 507 A HN 0.985 nan 8.150 nan 0.000 0.436 508 V N 2.417 122.346 119.914 0.025 0.000 2.585 508 V HA 0.085 4.205 4.120 0.000 0.000 0.296 508 V C 0.358 176.464 176.094 0.019 0.000 1.035 508 V CA -0.162 62.152 62.300 0.023 0.000 1.084 508 V CB 0.752 32.587 31.823 0.019 0.000 0.953 508 V HN 0.815 nan 8.190 nan 0.000 0.483 509 N N 6.813 125.525 118.700 0.020 0.000 2.609 509 N HA 0.317 5.057 4.740 0.000 0.000 0.234 509 N C -1.736 173.782 175.510 0.014 0.000 1.001 509 N CA -2.235 50.825 53.050 0.017 0.000 0.926 509 N CB 1.767 40.265 38.487 0.019 0.000 1.130 509 N HN 0.200 nan 8.380 nan 0.000 0.510 510 P HA -0.203 nan 4.420 nan 0.000 0.219 510 P C 0.782 178.088 177.300 0.009 0.000 1.161 510 P CA 1.733 64.838 63.100 0.009 0.000 0.909 510 P CB 0.075 31.778 31.700 0.005 0.000 0.793 511 S N -2.814 112.891 115.700 0.009 0.000 2.701 511 S HA 0.026 4.496 4.470 0.000 0.000 0.220 511 S C 0.471 175.077 174.600 0.010 0.000 0.954 511 S CA -0.060 58.145 58.200 0.009 0.000 0.936 511 S CB -0.656 62.548 63.200 0.007 0.000 0.777 511 S HN 0.078 nan 8.310 nan 0.000 0.518 512 D N 1.253 121.660 120.400 0.013 0.000 2.473 512 D HA 0.320 4.960 4.640 0.000 0.000 0.253 512 D C -2.289 174.021 176.300 0.016 0.000 1.233 512 D CA -2.081 51.928 54.000 0.014 0.000 0.908 512 D CB 2.207 43.017 40.800 0.017 0.000 1.170 512 D HN -0.128 nan 8.370 nan 0.000 0.558 513 P HA -0.197 nan 4.420 nan 0.000 0.214 513 P C 1.711 179.023 177.300 0.021 0.000 1.172 513 P CA 0.632 63.742 63.100 0.016 0.000 0.925 513 P CB 0.280 31.988 31.700 0.014 0.000 0.793 514 L N -0.168 121.068 121.223 0.022 0.000 2.081 514 L HA -0.186 4.154 4.340 0.000 0.000 0.212 514 L C 1.792 178.682 176.870 0.032 0.000 1.080 514 L CA 2.050 56.907 54.840 0.028 0.000 0.754 514 L CB -1.163 40.913 42.059 0.029 0.000 0.893 514 L HN -0.080 nan 8.230 nan 0.000 0.433 515 E N -1.286 118.931 120.200 0.029 0.000 2.435 515 E HA -0.011 4.339 4.350 0.000 0.000 0.195 515 E C 1.868 178.486 176.600 0.030 0.000 1.029 515 E CA 0.972 57.391 56.400 0.031 0.000 0.865 515 E CB -0.202 29.515 29.700 0.028 0.000 0.833 515 E HN 0.518 nan 8.360 nan 0.000 0.510 516 T N 0.151 114.721 114.554 0.026 0.000 3.081 516 T HA 0.001 4.351 4.350 0.000 0.000 0.255 516 T C 1.671 176.388 174.700 0.028 0.000 1.113 516 T CA 0.646 62.760 62.100 0.024 0.000 1.082 516 T CB 0.060 68.940 68.868 0.019 0.000 0.939 516 T HN 0.086 nan 8.240 nan 0.000 0.506 517 T N 1.846 116.419 114.554 0.032 0.000 3.007 517 T HA 0.047 4.397 4.350 0.000 0.000 0.270 517 T C 0.822 175.549 174.700 0.044 0.000 1.107 517 T CA 0.745 62.867 62.100 0.037 0.000 1.118 517 T CB -0.020 68.871 68.868 0.038 0.000 0.889 517 T HN 0.374 nan 8.240 nan 0.000 0.506 518 K N 1.868 122.295 120.400 0.045 0.000 2.237 518 K HA 0.278 4.598 4.320 0.000 0.000 0.270 518 K C -2.641 173.988 176.600 0.049 0.000 1.015 518 K CA -1.886 54.433 56.287 0.052 0.000 0.949 518 K CB 0.254 32.785 32.500 0.052 0.000 0.976 518 K HN -0.041 nan 8.250 nan 0.000 0.472 519 P HA -0.067 nan 4.420 nan 0.000 0.267 519 P C -0.995 176.327 177.300 0.036 0.000 1.200 519 P CA 0.147 63.276 63.100 0.048 0.000 0.772 519 P CB 0.410 32.146 31.700 0.061 0.000 0.855 520 D N 2.187 122.601 120.400 0.024 0.000 2.425 520 D HA 0.158 4.798 4.640 0.000 0.000 0.247 520 D C 0.053 176.358 176.300 0.009 0.000 1.147 520 D CA 0.549 54.557 54.000 0.014 0.000 0.879 520 D CB 0.380 41.184 40.800 0.007 0.000 1.179 520 D HN 0.186 nan 8.370 nan 0.000 0.456 521 M N 2.018 121.622 119.600 0.007 0.000 2.243 521 M HA 0.212 4.692 4.480 0.000 0.000 0.324 521 M C -0.619 175.675 176.300 -0.009 0.000 1.031 521 M CA -0.483 54.817 55.300 -0.001 0.000 0.949 521 M CB 1.666 34.269 32.600 0.005 0.000 1.615 521 M HN 0.260 nan 8.290 nan 0.000 0.430 522 T N 2.196 116.739 114.554 -0.019 0.000 2.902 522 T HA 0.376 4.726 4.350 0.000 0.000 0.283 522 T C 0.845 175.530 174.700 -0.026 0.000 1.009 522 T CA -0.936 61.149 62.100 -0.025 0.000 1.051 522 T CB 1.125 69.973 68.868 -0.032 0.000 0.999 522 T HN 0.778 nan 8.240 nan 0.000 0.474 523 L N 1.760 122.969 121.223 -0.023 0.000 2.051 523 L HA -0.093 4.247 4.340 0.000 0.000 0.214 523 L C 2.536 179.382 176.870 -0.041 0.000 1.076 523 L CA 2.076 56.910 54.840 -0.009 0.000 0.758 523 L CB -0.758 41.300 42.059 -0.001 0.000 0.890 523 L HN 0.933 nan 8.230 nan 0.000 0.433 524 K N -0.959 119.405 120.400 -0.060 0.000 2.057 524 K HA -0.241 4.079 4.320 0.000 0.000 0.206 524 K C 2.095 178.656 176.600 -0.065 0.000 1.050 524 K CA 1.616 57.855 56.287 -0.079 0.000 0.935 524 K CB -0.102 32.360 32.500 -0.063 0.000 0.715 524 K HN 0.316 nan 8.250 nan 0.000 0.439 525 E N 0.256 120.425 120.200 -0.051 0.000 2.208 525 E HA -0.029 4.321 4.350 0.000 0.000 0.193 525 E C 1.526 178.088 176.600 -0.064 0.000 0.988 525 E CA 1.068 57.436 56.400 -0.054 0.000 0.828 525 E CB -0.031 29.636 29.700 -0.055 0.000 0.763 525 E HN 0.416 nan 8.360 nan 0.000 0.478 526 A N 0.141 122.929 122.820 -0.053 0.000 1.873 526 A HA -0.133 4.187 4.320 0.000 0.000 0.215 526 A C 1.922 179.495 177.584 -0.020 0.000 1.186 526 A CA 1.184 53.190 52.037 -0.052 0.000 0.616 526 A CB -0.615 18.375 19.000 -0.017 0.000 0.823 526 A HN 0.294 nan 8.150 nan 0.000 0.442 527 L N -0.058 121.163 121.223 -0.003 0.000 2.187 527 L HA -0.147 4.194 4.340 0.000 0.000 0.213 527 L C 2.284 179.308 176.870 0.258 0.000 1.100 527 L CA 1.839 56.731 54.840 0.085 0.000 0.765 527 L CB -0.617 41.226 42.059 -0.360 0.000 0.904 527 L HN 0.382 nan 8.230 nan 0.000 0.437 528 K N -0.422 120.041 120.400 0.105 0.000 2.116 528 K HA -0.000 4.320 4.320 0.000 0.000 0.203 528 K C 1.882 178.496 176.600 0.023 0.000 1.052 528 K CA 1.474 57.825 56.287 0.107 0.000 0.952 528 K CB -0.074 32.448 32.500 0.037 0.000 0.729 528 K HN 0.434 nan 8.250 nan 0.000 0.446 529 I N -3.439 117.086 120.570 -0.074 0.000 3.603 529 I HA 0.196 4.366 4.170 0.000 0.000 0.297 529 I C 1.855 177.856 176.117 -0.193 0.000 1.269 529 I CA 0.374 61.567 61.300 -0.180 0.000 1.361 529 I CB 0.304 38.056 38.000 -0.413 0.000 1.063 529 I HN -0.124 nan 8.210 nan 0.000 0.448 530 A N 0.854 123.554 122.820 -0.199 0.000 1.963 530 A HA 0.313 4.633 4.320 0.000 0.000 0.207 530 A C 1.580 178.843 177.584 -0.536 0.000 1.243 530 A CA 0.594 52.373 52.037 -0.429 0.000 0.728 530 A CB -0.450 18.192 19.000 -0.598 0.000 0.895 530 A HN 0.403 nan 8.150 nan 0.000 0.467 531 F N -1.542 118.428 119.950 0.033 0.000 2.712 531 F HA 0.422 4.949 4.527 0.000 0.000 0.297 531 F C 1.679 177.527 175.800 0.080 0.000 1.114 531 F CA 0.505 58.535 58.000 0.051 0.000 1.305 531 F CB 0.812 39.782 39.000 -0.049 0.000 1.086 531 F HN 0.359 nan 8.300 nan 0.000 0.599 532 G N 0.089 109.002 108.800 0.188 0.000 2.148 532 G HA2 -0.217 3.743 3.960 0.000 0.000 0.157 532 G HA3 -0.217 3.743 3.960 0.000 0.000 0.157 532 G C 0.050 174.954 174.900 0.007 0.000 1.012 532 G CA -0.853 44.287 45.100 0.066 0.000 0.677 532 G HN 0.074 nan 8.290 nan 0.000 0.506 533 F N 1.794 121.804 119.950 0.100 0.000 2.545 533 F HA 0.436 4.963 4.527 0.000 0.000 0.348 533 F C 1.066 176.877 175.800 0.018 0.000 1.163 533 F CA 0.954 58.992 58.000 0.063 0.000 1.331 533 F CB 0.646 39.653 39.000 0.011 0.000 1.138 533 F HN 0.472 nan 8.300 nan 0.000 0.602 534 N N -0.305 118.521 118.700 0.210 0.000 2.732 534 N HA 0.310 5.050 4.740 0.000 0.000 0.259 534 N C -1.959 173.623 175.510 0.120 0.000 1.402 534 N CA -1.199 51.922 53.050 0.118 0.000 0.829 534 N CB 1.121 39.639 38.487 0.052 0.000 1.495 534 N HN 0.527 nan 8.380 nan 0.000 0.511 535 E N -0.304 119.945 120.200 0.081 0.000 2.969 535 E HA 0.302 4.652 4.350 0.000 0.000 0.213 535 E C -1.983 174.651 176.600 0.058 0.000 1.107 535 E CA -1.519 54.926 56.400 0.075 0.000 1.007 535 E CB 1.149 30.885 29.700 0.060 0.000 1.326 535 E HN 0.449 nan 8.360 nan 0.000 0.432 536 P HA -0.132 nan 4.420 nan 0.000 0.217 536 P C 0.008 177.334 177.300 0.043 0.000 1.150 536 P CA 1.134 64.260 63.100 0.044 0.000 0.832 536 P CB 0.206 31.931 31.700 0.042 0.000 0.787 537 N N -1.857 116.873 118.700 0.050 0.000 2.416 537 N HA 0.284 5.024 4.740 0.000 0.000 0.267 537 N C 0.759 176.297 175.510 0.046 0.000 1.294 537 N CA 0.367 53.444 53.050 0.045 0.000 0.891 537 N CB 0.613 39.128 38.487 0.046 0.000 1.238 537 N HN 0.019 nan 8.380 nan 0.000 0.508 538 G N 1.071 109.899 108.800 0.047 0.000 2.328 538 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 538 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 538 G C -0.034 174.900 174.900 0.057 0.000 1.014 538 G CA 0.076 45.203 45.100 0.045 0.000 0.620 538 G HN 0.450 nan 8.290 nan 0.000 0.530 539 N N 0.682 119.424 118.700 0.069 0.000 2.422 539 N HA 0.524 5.264 4.740 0.000 0.000 0.264 539 N C -0.041 175.537 175.510 0.114 0.000 1.063 539 N CA -0.719 52.384 53.050 0.089 0.000 0.959 539 N CB 1.484 40.026 38.487 0.093 0.000 1.087 539 N HN 0.284 nan 8.380 nan 0.000 0.483 540 L N 2.837 124.134 121.223 0.124 0.000 2.461 540 L HA 0.138 4.478 4.340 0.000 0.000 0.272 540 L C -0.068 176.955 176.870 0.254 0.000 1.197 540 L CA 0.658 55.591 54.840 0.155 0.000 0.836 540 L CB 0.181 42.291 42.059 0.084 0.000 1.105 540 L HN 0.715 nan 8.230 nan 0.000 0.477 541 Q N 2.683 122.711 119.800 0.380 0.000 2.647 541 Q HA 0.185 4.525 4.340 0.000 0.000 0.283 541 Q C -1.241 175.078 176.000 0.532 0.000 0.943 541 Q CA -0.815 55.278 55.803 0.484 0.000 0.813 541 Q CB 0.694 29.609 28.738 0.295 0.000 1.477 541 Q HN 0.524 nan 8.270 nan 0.000 0.393 542 Y N 1.628 122.093 120.300 0.274 0.000 3.173 542 Y HA 0.222 4.772 4.550 0.000 0.000 0.210 542 Y C 0.211 176.110 175.900 -0.001 0.000 0.894 542 Y CA 0.735 58.721 58.100 -0.190 0.000 0.986 542 Y CB 0.589 38.921 38.460 -0.214 0.000 1.094 542 Y HN 0.678 nan 8.280 nan 0.000 0.463 543 Q N 0.722 120.474 119.800 -0.080 0.000 2.771 543 Q HA 0.298 4.638 4.340 0.000 0.000 0.239 543 Q C 0.195 176.245 176.000 0.083 0.000 1.231 543 Q CA 0.303 56.033 55.803 -0.121 0.000 1.056 543 Q CB 0.397 29.030 28.738 -0.174 0.000 1.284 543 Q HN 0.972 nan 8.270 nan 0.000 0.558 544 G N 2.027 110.880 108.800 0.089 0.000 2.179 544 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 544 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 544 G C 0.020 175.016 174.900 0.160 0.000 0.977 544 G CA -0.100 45.063 45.100 0.105 0.000 0.641 544 G HN 0.397 nan 8.290 nan 0.000 0.533 545 K N 1.141 121.701 120.400 0.267 0.000 2.293 545 K HA 0.308 4.628 4.320 0.000 0.000 0.267 545 K C -0.405 176.455 176.600 0.434 0.000 1.010 545 K CA -0.770 55.712 56.287 0.324 0.000 0.875 545 K CB 1.368 34.128 32.500 0.433 0.000 1.106 545 K HN 0.259 nan 8.250 nan 0.000 0.450 546 D N 2.588 123.170 120.400 0.302 0.000 2.400 546 D HA -0.065 4.575 4.640 0.000 0.000 0.238 546 D C 1.059 177.651 176.300 0.488 0.000 1.157 546 D CA -0.098 54.097 54.000 0.325 0.000 0.889 546 D CB 0.936 41.858 40.800 0.203 0.000 1.199 546 D HN 0.368 nan 8.370 nan 0.000 0.436 547 I N 2.897 123.760 120.570 0.488 0.000 2.657 547 I HA -0.250 3.920 4.170 0.000 0.000 0.261 547 I C 2.228 178.775 176.117 0.717 0.000 1.212 547 I CA 1.729 63.374 61.300 0.575 0.000 1.453 547 I CB -0.560 37.621 38.000 0.302 0.000 1.092 547 I HN 0.559 nan 8.210 nan 0.000 0.452 548 T N -2.841 112.008 114.554 0.492 0.000 2.995 548 T HA -0.070 4.280 4.350 0.000 0.000 0.269 548 T C 1.430 176.236 174.700 0.177 0.000 1.091 548 T CA 0.955 63.212 62.100 0.261 0.000 1.128 548 T CB -0.577 68.292 68.868 0.001 0.000 0.891 548 T HN 0.509 nan 8.240 nan 0.000 0.492 549 E N 0.234 120.514 120.200 0.133 0.000 2.494 549 E HA 0.234 4.584 4.350 0.000 0.000 0.193 549 E C -0.627 175.757 176.600 -0.360 0.000 1.074 549 E CA -0.021 56.288 56.400 -0.151 0.000 0.867 549 E CB -0.086 29.445 29.700 -0.283 0.000 0.924 549 E HN 0.561 nan 8.360 nan 0.000 0.502 550 F N -0.066 120.034 119.950 0.250 0.000 2.618 550 F HA 0.388 4.915 4.527 0.000 0.000 0.332 550 F C -0.039 175.895 175.800 0.225 0.000 1.061 550 F CA -1.364 56.752 58.000 0.194 0.000 0.974 550 F CB 1.502 40.590 39.000 0.147 0.000 1.310 550 F HN -0.290 nan 8.300 nan 0.000 0.491 551 D N 0.332 120.905 120.400 0.289 0.000 2.629 551 D HA 0.404 5.044 4.640 0.000 0.000 0.250 551 D C -1.439 174.870 176.300 0.014 0.000 1.126 551 D CA -0.336 53.813 54.000 0.248 0.000 0.852 551 D CB 0.949 41.866 40.800 0.195 0.000 1.335 551 D HN 0.120 nan 8.370 nan 0.000 0.518 552 F N 2.405 122.356 119.950 0.002 0.000 2.410 552 F HA 0.415 4.942 4.527 0.000 0.000 0.348 552 F C 0.965 176.514 175.800 -0.417 0.000 1.106 552 F CA -0.353 57.486 58.000 -0.270 0.000 1.163 552 F CB 0.865 39.748 39.000 -0.194 0.000 1.129 552 F HN 0.122 nan 8.300 nan 0.000 0.516 553 N N 3.438 121.801 118.700 -0.562 0.000 2.225 553 N HA 0.543 5.283 4.740 0.000 0.000 0.298 553 N C -1.566 173.518 175.510 -0.710 0.000 1.076 553 N CA -0.512 52.264 53.050 -0.457 0.000 0.792 553 N CB 2.372 40.756 38.487 -0.171 0.000 1.498 553 N HN 0.292 nan 8.380 nan 0.000 0.474 554 F N -0.225 119.775 119.950 0.084 0.000 2.603 554 F HA 0.272 4.799 4.527 0.000 0.000 0.317 554 F C 0.340 176.175 175.800 0.058 0.000 1.066 554 F CA -1.098 56.945 58.000 0.072 0.000 0.941 554 F CB 1.008 40.046 39.000 0.063 0.000 1.291 554 F HN 0.376 nan 8.300 nan 0.000 0.472 555 D N -0.149 120.396 120.400 0.241 0.000 2.398 555 D HA 0.095 4.735 4.640 0.000 0.000 0.247 555 D C 0.708 177.088 176.300 0.135 0.000 1.227 555 D CA -0.328 53.761 54.000 0.148 0.000 0.980 555 D CB 0.483 41.350 40.800 0.112 0.000 1.106 555 D HN 0.651 nan 8.370 nan 0.000 0.493 556 Q N -0.587 119.264 119.800 0.086 0.000 2.077 556 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 556 Q C 1.973 178.000 176.000 0.045 0.000 0.989 556 Q CA 1.840 57.680 55.803 0.061 0.000 0.853 556 Q CB -0.170 28.593 28.738 0.042 0.000 0.907 556 Q HN 0.493 nan 8.270 nan 0.000 0.418 557 Q N -0.209 119.618 119.800 0.045 0.000 1.985 557 Q HA -0.166 4.174 4.340 0.000 0.000 0.207 557 Q C 2.196 178.205 176.000 0.015 0.000 0.996 557 Q CA 2.293 58.113 55.803 0.029 0.000 0.851 557 Q CB -0.759 28.000 28.738 0.035 0.000 0.921 557 Q HN 0.314 nan 8.270 nan 0.000 0.418 558 T N 0.125 114.706 114.554 0.044 0.000 2.699 558 T HA -0.235 4.115 4.350 0.000 0.000 0.268 558 T C 1.967 176.598 174.700 -0.116 0.000 1.036 558 T CA 1.412 63.519 62.100 0.011 0.000 1.147 558 T CB -0.576 68.384 68.868 0.153 0.000 0.862 558 T HN 0.295 nan 8.240 nan 0.000 0.446 559 S N 0.359 116.038 115.700 -0.034 0.000 2.359 559 S HA -0.217 4.253 4.470 0.000 0.000 0.222 559 S C 2.232 176.756 174.600 -0.128 0.000 1.038 559 S CA 1.361 59.502 58.200 -0.097 0.000 1.051 559 S CB -0.390 62.843 63.200 0.055 0.000 0.944 559 S HN 0.381 nan 8.310 nan 0.000 0.433 560 Q N 1.289 121.053 119.800 -0.061 0.000 2.030 560 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 560 Q C 2.208 178.158 176.000 -0.082 0.000 0.986 560 Q CA 1.475 57.245 55.803 -0.056 0.000 0.843 560 Q CB -1.237 27.485 28.738 -0.027 0.000 0.904 560 Q HN 0.585 nan 8.270 nan 0.000 0.420 561 N N 1.015 119.664 118.700 -0.085 0.000 2.018 561 N HA -0.161 4.579 4.740 0.000 0.000 0.196 561 N C 1.746 177.174 175.510 -0.137 0.000 1.043 561 N CA 1.355 54.350 53.050 -0.092 0.000 0.856 561 N CB -0.222 38.220 38.487 -0.075 0.000 1.042 561 N HN 0.171 nan 8.380 nan 0.000 0.423 562 I N 1.397 121.830 120.570 -0.228 0.000 2.208 562 I HA -0.254 3.916 4.170 0.000 0.000 0.245 562 I C 2.452 178.441 176.117 -0.213 0.000 1.097 562 I CA 1.135 62.258 61.300 -0.295 0.000 1.363 562 I CB -1.107 36.538 38.000 -0.592 0.000 1.051 562 I HN 0.368 nan 8.210 nan 0.000 0.413 563 K N 1.357 121.650 120.400 -0.179 0.000 2.057 563 K HA -0.197 4.123 4.320 0.000 0.000 0.207 563 K C 1.784 178.334 176.600 -0.083 0.000 1.049 563 K CA 1.736 57.956 56.287 -0.113 0.000 0.931 563 K CB -0.035 32.417 32.500 -0.080 0.000 0.714 563 K HN 0.222 nan 8.250 nan 0.000 0.440 564 N N 1.030 119.684 118.700 -0.077 0.000 2.289 564 N HA -0.138 4.602 4.740 0.000 0.000 0.184 564 N C 1.661 177.135 175.510 -0.059 0.000 1.016 564 N CA 1.142 54.157 53.050 -0.057 0.000 0.872 564 N CB -0.051 38.406 38.487 -0.049 0.000 0.973 564 N HN 0.411 nan 8.380 nan 0.000 0.433 565 Q N 0.314 120.068 119.800 -0.078 0.000 2.020 565 Q HA 0.063 4.403 4.340 0.000 0.000 0.198 565 Q C 2.073 178.032 176.000 -0.069 0.000 0.974 565 Q CA 0.685 56.445 55.803 -0.073 0.000 0.829 565 Q CB -0.250 28.433 28.738 -0.091 0.000 0.894 565 Q HN 0.327 nan 8.270 nan 0.000 0.433 566 L N 0.679 121.852 121.223 -0.084 0.000 2.263 566 L HA -0.234 4.106 4.340 0.000 0.000 0.216 566 L C 2.403 179.244 176.870 -0.048 0.000 1.111 566 L CA 0.809 55.608 54.840 -0.069 0.000 0.773 566 L CB -0.610 41.403 42.059 -0.078 0.000 0.906 566 L HN 0.241 nan 8.230 nan 0.000 0.439 567 A N 0.300 123.093 122.820 -0.046 0.000 1.840 567 A HA -0.168 4.152 4.320 0.000 0.000 0.214 567 A C 2.022 179.589 177.584 -0.028 0.000 1.198 567 A CA 1.188 53.206 52.037 -0.033 0.000 0.608 567 A CB -0.408 18.573 19.000 -0.031 0.000 0.839 567 A HN 0.432 nan 8.150 nan 0.000 0.443 568 E N -0.334 119.848 120.200 -0.030 0.000 2.515 568 E HA 0.024 4.374 4.350 0.000 0.000 0.201 568 E C 1.039 177.625 176.600 -0.025 0.000 1.071 568 E CA 0.245 56.630 56.400 -0.025 0.000 0.880 568 E CB -0.128 29.556 29.700 -0.025 0.000 0.828 568 E HN 0.560 nan 8.360 nan 0.000 0.540 569 L N 0.174 121.380 121.223 -0.029 0.000 2.664 569 L HA 0.107 4.447 4.340 0.000 0.000 0.233 569 L C 0.030 176.887 176.870 -0.021 0.000 1.113 569 L CA -0.188 54.636 54.840 -0.027 0.000 0.896 569 L CB 0.237 42.274 42.059 -0.036 0.000 1.163 569 L HN 0.040 nan 8.230 nan 0.000 0.497 570 N N -0.038 118.650 118.700 -0.020 0.000 2.713 570 N HA -0.186 4.554 4.740 0.000 0.000 0.251 570 N C 0.057 175.559 175.510 -0.013 0.000 1.117 570 N CA 1.097 54.139 53.050 -0.014 0.000 0.770 570 N CB -1.183 37.298 38.487 -0.010 0.000 1.137 570 N HN 0.378 nan 8.380 nan 0.000 0.566 571 A N -0.462 122.348 122.820 -0.018 0.000 2.312 571 A HA 0.665 4.985 4.320 0.000 0.000 0.326 571 A C 1.359 178.936 177.584 -0.012 0.000 1.172 571 A CA 0.262 52.291 52.037 -0.014 0.000 0.821 571 A CB 0.835 19.824 19.000 -0.019 0.000 1.166 571 A HN 0.290 nan 8.150 nan 0.000 0.493 572 T N -1.169 113.384 114.554 -0.001 0.000 3.023 572 T HA 0.098 4.448 4.350 0.000 0.000 0.249 572 T C 0.482 175.193 174.700 0.019 0.000 1.050 572 T CA 0.505 62.608 62.100 0.005 0.000 1.088 572 T CB -0.174 68.699 68.868 0.009 0.000 0.946 572 T HN 0.495 nan 8.240 nan 0.000 0.480 573 N N 0.931 119.648 118.700 0.028 0.000 2.476 573 N HA 0.344 5.084 4.740 0.000 0.000 0.257 573 N C 0.389 175.939 175.510 0.065 0.000 0.970 573 N CA -0.837 52.254 53.050 0.070 0.000 0.938 573 N CB 1.084 39.614 38.487 0.072 0.000 1.144 573 N HN 0.257 nan 8.380 nan 0.000 0.500 574 I N 3.351 123.948 120.570 0.045 0.000 2.756 574 I HA -0.182 3.988 4.170 0.000 0.000 0.262 574 I C 0.456 176.471 176.117 -0.171 0.000 1.225 574 I CA 1.042 62.270 61.300 -0.121 0.000 1.472 574 I CB 0.084 37.914 38.000 -0.283 0.000 1.094 574 I HN 0.600 nan 8.210 nan 0.000 0.454 575 Y N 0.520 120.745 120.300 -0.126 0.000 2.509 575 Y HA -0.180 4.370 4.550 0.000 0.000 0.293 575 Y C 2.705 178.579 175.900 -0.043 0.000 1.133 575 Y CA 1.431 59.484 58.100 -0.077 0.000 1.283 575 Y CB -0.289 38.173 38.460 0.003 0.000 1.001 575 Y HN 0.327 nan 8.280 nan 0.000 0.555 576 T N -3.049 111.562 114.554 0.096 0.000 2.939 576 T HA -0.058 4.292 4.350 0.000 0.000 0.254 576 T C 1.390 176.093 174.700 0.004 0.000 1.041 576 T CA 0.871 63.001 62.100 0.050 0.000 1.142 576 T CB -0.925 67.968 68.868 0.042 0.000 0.874 576 T HN 0.115 nan 8.240 nan 0.000 0.452 577 V N 0.048 119.947 119.914 -0.025 0.000 3.350 577 V HA 0.420 4.540 4.120 0.000 0.000 0.354 577 V C 1.755 177.803 176.094 -0.077 0.000 1.257 577 V CA -0.227 62.046 62.300 -0.046 0.000 1.323 577 V CB -1.191 30.601 31.823 -0.051 0.000 1.201 577 V HN 0.168 nan 8.190 nan 0.000 0.447 578 L N 2.777 123.949 121.223 -0.085 0.000 2.131 578 L HA -0.064 4.276 4.340 0.000 0.000 0.210 578 L C 2.078 178.898 176.870 -0.084 0.000 1.092 578 L CA 2.212 56.979 54.840 -0.121 0.000 0.759 578 L CB -0.510 41.477 42.059 -0.120 0.000 0.903 578 L HN 0.730 nan 8.230 nan 0.000 0.435 579 D N -2.287 118.079 120.400 -0.056 0.000 2.336 579 D HA -0.082 4.558 4.640 0.000 0.000 0.229 579 D C 1.323 177.598 176.300 -0.041 0.000 1.061 579 D CA 0.488 54.462 54.000 -0.043 0.000 0.875 579 D CB -0.166 40.616 40.800 -0.029 0.000 0.904 579 D HN 0.300 nan 8.370 nan 0.000 0.525 580 K N -0.189 120.181 120.400 -0.049 0.000 2.402 580 K HA 0.177 4.497 4.320 0.000 0.000 0.203 580 K C 0.066 176.634 176.600 -0.054 0.000 1.077 580 K CA -0.453 55.807 56.287 -0.044 0.000 1.051 580 K CB 1.298 33.775 32.500 -0.039 0.000 0.907 580 K HN 0.086 nan 8.250 nan 0.000 0.554 581 I N 3.110 123.638 120.570 -0.069 0.000 2.396 581 I HA 0.071 4.241 4.170 0.000 0.000 0.289 581 I C 0.156 176.241 176.117 -0.054 0.000 1.056 581 I CA -0.166 61.087 61.300 -0.078 0.000 1.365 581 I CB 0.394 38.328 38.000 -0.110 0.000 1.407 581 I HN -0.160 nan 8.210 nan 0.000 0.509 582 K N 7.273 127.645 120.400 -0.047 0.000 2.234 582 K HA 0.462 4.782 4.320 0.000 0.000 0.282 582 K C -0.330 176.257 176.600 -0.021 0.000 1.039 582 K CA -0.588 55.681 56.287 -0.029 0.000 0.928 582 K CB 1.464 33.949 32.500 -0.025 0.000 1.039 582 K HN 0.484 nan 8.250 nan 0.000 0.470 583 L N 3.698 124.918 121.223 -0.005 0.000 2.290 583 L HA 0.212 4.552 4.340 0.000 0.000 0.284 583 L C 0.339 177.217 176.870 0.013 0.000 1.078 583 L CA -0.537 54.310 54.840 0.012 0.000 0.815 583 L CB 0.582 42.656 42.059 0.026 0.000 1.162 583 L HN 0.460 nan 8.230 nan 0.000 0.435 584 N N 1.320 120.029 118.700 0.015 0.000 2.502 584 N HA 0.546 5.286 4.740 0.000 0.000 0.280 584 N C -0.172 175.353 175.510 0.026 0.000 1.223 584 N CA -0.534 52.526 53.050 0.016 0.000 0.966 584 N CB 1.160 39.653 38.487 0.010 0.000 1.203 584 N HN 0.631 nan 8.380 nan 0.000 0.565 585 A N 0.103 122.938 122.820 0.025 0.000 2.445 585 A HA 0.282 4.602 4.320 0.000 0.000 0.242 585 A C 0.368 177.970 177.584 0.031 0.000 1.075 585 A CA 0.055 52.108 52.037 0.028 0.000 0.777 585 A CB -0.212 18.802 19.000 0.025 0.000 1.013 585 A HN 0.778 nan 8.150 nan 0.000 0.493 586 K N -0.736 119.685 120.400 0.034 0.000 3.553 586 K HA -0.152 4.168 4.320 0.000 0.000 0.303 586 K C -0.022 176.612 176.600 0.056 0.000 1.327 586 K CA 1.327 57.638 56.287 0.040 0.000 0.983 586 K CB -1.779 30.741 32.500 0.033 0.000 1.275 586 K HN 0.772 nan 8.250 nan 0.000 0.453 587 M N 1.574 121.212 119.600 0.063 0.000 2.228 587 M HA 0.062 4.542 4.480 0.000 0.000 0.351 587 M C -0.210 176.157 176.300 0.112 0.000 1.233 587 M CA 0.519 55.874 55.300 0.091 0.000 1.129 587 M CB 0.373 33.029 32.600 0.093 0.000 1.604 587 M HN 0.020 nan 8.290 nan 0.000 0.457 588 N N 4.572 123.359 118.700 0.145 0.000 2.407 588 N HA 0.606 5.346 4.740 0.000 0.000 0.277 588 N C -1.296 174.311 175.510 0.163 0.000 0.995 588 N CA -0.254 52.879 53.050 0.139 0.000 0.903 588 N CB 1.358 39.930 38.487 0.141 0.000 1.218 588 N HN 0.491 nan 8.380 nan 0.000 0.487 589 I N 1.387 122.010 120.570 0.089 0.000 2.545 589 I HA 0.408 4.578 4.170 0.000 0.000 0.292 589 I C -1.091 174.940 176.117 -0.142 0.000 1.040 589 I CA -1.037 60.248 61.300 -0.024 0.000 1.068 589 I CB 2.273 40.325 38.000 0.087 0.000 1.251 589 I HN 0.168 nan 8.210 nan 0.000 0.424 590 L N 7.568 128.616 121.223 -0.292 0.000 2.342 590 L HA 0.564 4.904 4.340 0.000 0.000 0.276 590 L C -1.103 175.556 176.870 -0.352 0.000 0.997 590 L CA -0.283 54.401 54.840 -0.259 0.000 0.838 590 L CB 0.996 42.948 42.059 -0.180 0.000 1.224 590 L HN 0.305 nan 8.230 nan 0.000 0.416 591 I N 5.553 125.923 120.570 -0.333 0.000 2.339 591 I HA 0.538 4.708 4.170 0.000 0.000 0.290 591 I C -0.077 175.967 176.117 -0.122 0.000 0.994 591 I CA -0.373 60.724 61.300 -0.338 0.000 1.191 591 I CB 1.184 38.911 38.000 -0.455 0.000 1.343 591 I HN 0.691 nan 8.210 nan 0.000 0.458 592 R N 2.372 122.837 120.500 -0.059 0.000 2.740 592 R HA 0.468 4.808 4.340 0.000 0.000 0.273 592 R C -0.925 175.531 176.300 0.260 0.000 0.998 592 R CA -0.921 55.154 56.100 -0.041 0.000 0.900 592 R CB 1.738 31.772 30.300 -0.444 0.000 1.223 592 R HN 0.366 nan 8.270 nan 0.000 0.466 593 D N 1.626 122.212 120.400 0.310 0.000 2.472 593 D HA -0.044 4.596 4.640 0.000 0.000 0.248 593 D C 0.315 176.777 176.300 0.269 0.000 1.174 593 D CA 0.469 54.606 54.000 0.229 0.000 0.883 593 D CB 1.143 42.104 40.800 0.269 0.000 1.149 593 D HN 0.599 nan 8.370 nan 0.000 0.488 594 K N 3.033 123.469 120.400 0.061 0.000 2.515 594 K HA -0.039 4.281 4.320 0.000 0.000 0.196 594 K C 1.583 178.174 176.600 -0.015 0.000 1.038 594 K CA 0.502 56.834 56.287 0.074 0.000 0.967 594 K CB 0.289 32.799 32.500 0.017 0.000 0.780 594 K HN 0.356 nan 8.250 nan 0.000 0.483 595 R N -0.814 119.618 120.500 -0.114 0.000 2.200 595 R HA 0.055 4.395 4.340 0.000 0.000 0.208 595 R C -0.040 175.851 176.300 -0.681 0.000 1.033 595 R CA 0.384 56.216 56.100 -0.448 0.000 1.000 595 R CB 0.202 30.081 30.300 -0.702 0.000 0.906 595 R HN -0.022 nan 8.270 nan 0.000 0.462 596 F N -0.528 119.247 119.950 -0.291 0.000 2.483 596 F HA 0.315 4.842 4.527 0.000 0.000 0.329 596 F C 0.509 175.887 175.800 -0.705 0.000 1.064 596 F CA -1.115 56.553 58.000 -0.554 0.000 0.986 596 F CB 0.902 39.555 39.000 -0.579 0.000 1.218 596 F HN -0.132 nan 8.300 nan 0.000 0.484 597 H N -0.339 118.571 119.070 -0.266 0.000 2.481 597 H HA 0.440 4.996 4.556 0.000 0.000 0.339 597 H C -1.379 173.664 175.328 -0.475 0.000 1.131 597 H CA -0.484 55.418 56.048 -0.242 0.000 1.301 597 H CB 0.859 30.565 29.762 -0.095 0.000 1.476 597 H HN 0.444 nan 8.280 nan 0.000 0.529 598 Y N 0.712 121.117 120.300 0.175 0.000 2.485 598 Y HA 0.151 4.701 4.550 0.000 0.000 0.345 598 Y C 0.216 176.151 175.900 0.059 0.000 0.998 598 Y CA -1.081 57.072 58.100 0.089 0.000 1.059 598 Y CB 1.228 39.723 38.460 0.059 0.000 1.234 598 Y HN 0.746 nan 8.280 nan 0.000 0.461 599 D N 0.628 121.138 120.400 0.182 0.000 2.475 599 D HA 0.145 4.785 4.640 0.000 0.000 0.286 599 D C 1.307 177.654 176.300 0.078 0.000 1.205 599 D CA -0.338 53.719 54.000 0.094 0.000 1.092 599 D CB 0.226 41.059 40.800 0.054 0.000 1.147 599 D HN 0.521 nan 8.370 nan 0.000 0.575 600 R N -0.729 119.794 120.500 0.039 0.000 2.075 600 R HA -0.048 4.292 4.340 0.000 0.000 0.232 600 R C 0.628 176.934 176.300 0.010 0.000 1.126 600 R CA 1.064 57.174 56.100 0.017 0.000 0.963 600 R CB -0.164 30.137 30.300 0.002 0.000 0.858 600 R HN 0.357 nan 8.270 nan 0.000 0.435 601 N N 1.298 120.010 118.700 0.021 0.000 2.276 601 N HA 0.010 4.750 4.740 0.000 0.000 0.212 601 N C -0.654 174.878 175.510 0.036 0.000 1.127 601 N CA 0.120 53.179 53.050 0.015 0.000 0.834 601 N CB 0.196 38.690 38.487 0.013 0.000 1.014 601 N HN 0.233 nan 8.380 nan 0.000 0.491 602 N N 0.757 119.493 118.700 0.060 0.000 2.727 602 N HA -0.175 4.565 4.740 0.000 0.000 0.251 602 N C -0.959 174.632 175.510 0.136 0.000 1.040 602 N CA 0.616 53.708 53.050 0.071 0.000 0.712 602 N CB -1.161 37.313 38.487 -0.023 0.000 0.912 602 N HN 0.382 nan 8.380 nan 0.000 0.545 603 I N 0.309 120.995 120.570 0.194 0.000 2.433 603 I HA 0.426 4.596 4.170 0.000 0.000 0.292 603 I C 0.815 177.029 176.117 0.161 0.000 1.001 603 I CA -0.875 60.515 61.300 0.150 0.000 1.119 603 I CB 1.812 39.845 38.000 0.055 0.000 1.289 603 I HN 0.125 nan 8.210 nan 0.000 0.438 604 A N 5.417 128.270 122.820 0.056 0.000 2.515 604 A HA 0.311 4.631 4.320 0.000 0.000 0.263 604 A C 0.796 178.311 177.584 -0.115 0.000 1.096 604 A CA 0.029 51.937 52.037 -0.216 0.000 0.769 604 A CB -0.055 18.692 19.000 -0.421 0.000 1.040 604 A HN 0.800 nan 8.150 nan 0.000 0.505 605 V N 0.429 120.293 119.914 -0.082 0.000 3.398 605 V HA 0.664 4.784 4.120 0.000 0.000 0.298 605 V C 0.591 176.705 176.094 0.033 0.000 1.496 605 V CA 0.620 62.913 62.300 -0.012 0.000 1.044 605 V CB -0.492 31.333 31.823 0.004 0.000 0.880 605 V HN 1.548 nan 8.190 nan 0.000 0.443 606 G N -0.836 108.000 108.800 0.059 0.000 2.427 606 G HA2 0.882 4.842 3.960 0.000 0.000 0.306 606 G HA3 0.882 4.842 3.960 0.000 0.000 0.306 606 G C -1.188 173.706 174.900 -0.010 0.000 1.280 606 G CA 0.258 45.433 45.100 0.124 0.000 0.837 606 G HN 1.316 nan 8.290 nan 0.000 0.482 607 A N -1.118 121.633 122.820 -0.115 0.000 2.511 607 A HA 0.695 5.015 4.320 0.000 0.000 0.293 607 A C -1.819 175.637 177.584 -0.212 0.000 1.098 607 A CA -0.565 51.163 52.037 -0.516 0.000 0.643 607 A CB 0.685 19.430 19.000 -0.426 0.000 1.302 607 A HN 0.584 nan 8.150 nan 0.000 0.446 608 D N 0.642 120.902 120.400 -0.234 0.000 2.339 608 D HA 0.253 4.893 4.640 0.000 0.000 0.245 608 D C 0.799 177.085 176.300 -0.023 0.000 1.115 608 D CA -0.130 53.854 54.000 -0.027 0.000 0.917 608 D CB 0.961 41.728 40.800 -0.055 0.000 1.192 608 D HN 0.581 nan 8.370 nan 0.000 0.428 609 E N 0.319 120.527 120.200 0.013 0.000 2.204 609 E HA -0.108 4.242 4.350 0.000 0.000 0.195 609 E C 1.591 178.195 176.600 0.008 0.000 0.990 609 E CA 0.758 57.166 56.400 0.013 0.000 0.821 609 E CB 0.082 29.791 29.700 0.014 0.000 0.750 609 E HN 0.257 nan 8.360 nan 0.000 0.477 610 S N 0.459 116.155 115.700 -0.008 0.000 2.423 610 S HA -0.088 4.382 4.470 0.000 0.000 0.231 610 S C 2.131 176.717 174.600 -0.024 0.000 1.014 610 S CA 0.610 58.803 58.200 -0.011 0.000 0.965 610 S CB 0.059 63.247 63.200 -0.019 0.000 0.785 610 S HN 0.065 nan 8.310 nan 0.000 0.495 611 V N 0.945 120.824 119.914 -0.058 0.000 2.300 611 V HA -0.053 4.067 4.120 0.000 0.000 0.241 611 V C 2.308 178.382 176.094 -0.033 0.000 1.034 611 V CA 1.085 63.329 62.300 -0.094 0.000 1.021 611 V CB -0.775 30.919 31.823 -0.214 0.000 0.662 611 V HN 0.313 nan 8.190 nan 0.000 0.458 612 V N 0.084 119.996 119.914 -0.004 0.000 2.332 612 V HA -0.310 3.810 4.120 0.000 0.000 0.248 612 V C 2.482 178.693 176.094 0.195 0.000 1.055 612 V CA 2.135 64.493 62.300 0.097 0.000 1.038 612 V CB -0.775 31.097 31.823 0.082 0.000 0.651 612 V HN 0.530 nan 8.190 nan 0.000 0.450 613 K N -0.139 120.334 120.400 0.121 0.000 2.009 613 K HA -0.252 4.068 4.320 0.000 0.000 0.210 613 K C 2.227 178.919 176.600 0.154 0.000 1.049 613 K CA 1.805 58.175 56.287 0.138 0.000 0.929 613 K CB -0.287 32.261 32.500 0.081 0.000 0.714 613 K HN 0.324 nan 8.250 nan 0.000 0.440 614 E N 1.039 121.290 120.200 0.086 0.000 2.267 614 E HA -0.139 4.211 4.350 0.000 0.000 0.197 614 E C 1.359 177.991 176.600 0.055 0.000 0.998 614 E CA 1.216 57.650 56.400 0.058 0.000 0.830 614 E CB -0.133 29.576 29.700 0.015 0.000 0.751 614 E HN 0.324 nan 8.360 nan 0.000 0.491 615 A N -0.785 122.076 122.820 0.068 0.000 2.235 615 A HA -0.036 4.284 4.320 0.000 0.000 0.208 615 A C 0.520 177.977 177.584 -0.212 0.000 1.172 615 A CA 0.754 52.761 52.037 -0.049 0.000 0.786 615 A CB -0.433 18.531 19.000 -0.060 0.000 0.804 615 A HN 0.315 nan 8.150 nan 0.000 0.479 616 H N -2.001 117.110 119.070 0.069 0.000 2.549 616 H HA 0.247 4.803 4.556 0.000 0.000 0.253 616 H C 1.374 176.748 175.328 0.078 0.000 1.170 616 H CA 0.003 56.100 56.048 0.081 0.000 0.943 616 H CB 0.264 30.097 29.762 0.118 0.000 1.849 616 H HN 0.500 nan 8.280 nan 0.000 0.603 617 R N 1.001 121.575 120.500 0.123 0.000 2.062 617 R HA -0.005 4.335 4.340 0.000 0.000 0.231 617 R C 0.093 176.444 176.300 0.085 0.000 1.136 617 R CA 0.886 57.044 56.100 0.098 0.000 0.948 617 R CB 0.153 30.489 30.300 0.060 0.000 0.845 617 R HN 0.273 nan 8.270 nan 0.000 0.430 618 E N 1.665 121.897 120.200 0.053 0.000 2.271 618 E HA 0.013 4.363 4.350 0.000 0.000 0.255 618 E C -1.111 175.518 176.600 0.048 0.000 1.177 618 E CA -0.011 56.413 56.400 0.039 0.000 0.946 618 E CB 1.003 30.712 29.700 0.015 0.000 1.009 618 E HN 0.107 nan 8.360 nan 0.000 0.451 619 V N 6.439 126.391 119.914 0.063 0.000 2.288 619 V HA 0.023 4.143 4.120 0.000 0.000 0.266 619 V C 1.307 177.419 176.094 0.030 0.000 1.048 619 V CA -0.360 61.975 62.300 0.058 0.000 0.842 619 V CB 0.536 32.437 31.823 0.129 0.000 1.064 619 V HN 0.626 nan 8.190 nan 0.000 0.472 620 I N 2.718 123.289 120.570 0.001 0.000 2.110 620 I HA -0.023 4.147 4.170 0.000 0.000 0.236 620 I C 1.047 177.158 176.117 -0.010 0.000 1.068 620 I CA 1.449 62.745 61.300 -0.006 0.000 1.333 620 I CB -0.492 37.497 38.000 -0.018 0.000 1.054 620 I HN 0.689 nan 8.210 nan 0.000 0.402 621 N N 0.301 118.982 118.700 -0.031 0.000 2.430 621 N HA 0.193 4.933 4.740 0.000 0.000 0.290 621 N C -1.380 174.095 175.510 -0.058 0.000 1.063 621 N CA -0.138 52.893 53.050 -0.032 0.000 0.883 621 N CB 1.655 40.117 38.487 -0.042 0.000 1.465 621 N HN -0.148 nan 8.380 nan 0.000 0.493 622 S N 1.353 117.046 115.700 -0.013 0.000 2.457 622 S HA 0.644 5.114 4.470 0.000 0.000 0.289 622 S C -0.655 173.960 174.600 0.025 0.000 1.163 622 S CA -0.510 57.691 58.200 0.001 0.000 1.078 622 S CB 0.765 64.050 63.200 0.142 0.000 0.987 622 S HN 0.584 nan 8.310 nan 0.000 0.482 623 S N 1.014 116.724 115.700 0.016 0.000 2.579 623 S HA 0.476 4.946 4.470 0.000 0.000 0.272 623 S C 0.866 175.553 174.600 0.145 0.000 1.141 623 S CA -0.323 57.908 58.200 0.052 0.000 0.843 623 S CB 1.327 64.529 63.200 0.005 0.000 1.122 623 S HN 0.734 nan 8.310 nan 0.000 0.468 624 T N -0.224 114.417 114.554 0.145 0.000 3.148 624 T HA 0.270 4.620 4.350 0.000 0.000 0.253 624 T C 0.672 175.525 174.700 0.255 0.000 1.134 624 T CA 0.680 62.901 62.100 0.200 0.000 1.051 624 T CB -0.285 68.656 68.868 0.121 0.000 0.959 624 T HN 0.666 nan 8.240 nan 0.000 0.525 625 E N -0.039 120.265 120.200 0.174 0.000 2.465 625 E HA 0.457 4.807 4.350 0.000 0.000 0.209 625 E C 0.954 177.510 176.600 -0.074 0.000 0.951 625 E CA -0.094 56.385 56.400 0.131 0.000 0.997 625 E CB 1.080 30.830 29.700 0.083 0.000 1.025 625 E HN 0.626 nan 8.360 nan 0.000 0.500 626 G N 0.526 109.084 108.800 -0.404 0.000 2.315 626 G HA2 0.373 4.333 3.960 0.000 0.000 0.294 626 G HA3 0.373 4.333 3.960 0.000 0.000 0.294 626 G C -1.964 172.425 174.900 -0.852 0.000 1.300 626 G CA -0.969 43.427 45.100 -1.172 0.000 0.843 626 G HN -0.030 nan 8.290 nan 0.000 0.527 627 L N -0.173 120.532 121.223 -0.863 0.000 2.354 627 L HA 0.719 5.059 4.340 0.000 0.000 0.269 627 L C -1.026 175.713 176.870 -0.219 0.000 1.005 627 L CA -1.072 53.453 54.840 -0.524 0.000 0.819 627 L CB 2.101 43.763 42.059 -0.662 0.000 1.311 627 L HN 0.470 nan 8.230 nan 0.000 0.423 628 L N 4.355 125.507 121.223 -0.118 0.000 2.316 628 L HA 0.610 4.950 4.340 0.000 0.000 0.280 628 L C -1.052 175.783 176.870 -0.058 0.000 1.006 628 L CA -0.006 54.820 54.840 -0.024 0.000 0.836 628 L CB 0.953 43.004 42.059 -0.015 0.000 1.221 628 L HN 0.380 nan 8.230 nan 0.000 0.418 629 L N 3.402 124.595 121.223 -0.050 0.000 2.323 629 L HA 0.593 4.933 4.340 0.000 0.000 0.265 629 L C -0.481 176.376 176.870 -0.021 0.000 1.012 629 L CA -0.930 53.892 54.840 -0.029 0.000 0.820 629 L CB 1.983 44.039 42.059 -0.005 0.000 1.334 629 L HN 0.480 nan 8.230 nan 0.000 0.427 630 N N 1.712 120.400 118.700 -0.021 0.000 2.501 630 N HA 0.559 5.299 4.740 0.000 0.000 0.245 630 N C -1.303 174.170 175.510 -0.061 0.000 0.974 630 N CA -0.230 52.803 53.050 -0.029 0.000 0.941 630 N CB 0.574 39.050 38.487 -0.018 0.000 1.122 630 N HN 0.439 nan 8.380 nan 0.000 0.507 631 I N 0.873 121.397 120.570 -0.076 0.000 2.474 631 I HA 0.297 4.467 4.170 0.000 0.000 0.294 631 I C 0.132 176.208 176.117 -0.069 0.000 1.005 631 I CA -1.078 60.138 61.300 -0.140 0.000 1.113 631 I CB 1.478 39.362 38.000 -0.193 0.000 1.289 631 I HN 0.219 nan 8.210 nan 0.000 0.436 632 D N 5.338 125.699 120.400 -0.065 0.000 2.548 632 D HA -0.040 4.600 4.640 0.000 0.000 0.231 632 D C 0.840 177.146 176.300 0.011 0.000 1.142 632 D CA 0.314 54.307 54.000 -0.012 0.000 0.866 632 D CB 1.137 41.941 40.800 0.008 0.000 1.190 632 D HN 0.391 nan 8.370 nan 0.000 0.469 633 K N 1.831 122.244 120.400 0.022 0.000 2.288 633 K HA -0.070 4.250 4.320 0.000 0.000 0.201 633 K C 1.052 177.671 176.600 0.031 0.000 1.048 633 K CA 0.665 56.967 56.287 0.024 0.000 0.956 633 K CB 0.092 32.603 32.500 0.018 0.000 0.746 633 K HN 0.400 nan 8.250 nan 0.000 0.461 634 D N 0.958 121.392 120.400 0.058 0.000 2.091 634 D HA -0.075 4.565 4.640 0.000 0.000 0.199 634 D C 1.940 178.332 176.300 0.153 0.000 0.980 634 D CA 0.706 54.755 54.000 0.082 0.000 0.831 634 D CB 0.058 40.976 40.800 0.196 0.000 0.987 634 D HN 0.012 nan 8.370 nan 0.000 0.460 635 I N 1.603 122.296 120.570 0.204 0.000 2.179 635 I HA -0.217 3.953 4.170 0.000 0.000 0.242 635 I C 2.371 178.576 176.117 0.147 0.000 1.088 635 I CA 0.898 62.332 61.300 0.223 0.000 1.357 635 I CB -0.936 37.128 38.000 0.106 0.000 1.051 635 I HN 0.129 nan 8.210 nan 0.000 0.409 636 R N 1.500 122.058 120.500 0.095 0.000 2.341 636 R HA -0.109 4.231 4.340 0.000 0.000 0.213 636 R C 1.684 178.024 176.300 0.067 0.000 1.082 636 R CA 0.899 57.057 56.100 0.097 0.000 1.017 636 R CB -0.371 29.982 30.300 0.088 0.000 0.860 636 R HN 0.305 nan 8.270 nan 0.000 0.473 637 K N 1.202 121.624 120.400 0.037 0.000 2.296 637 K HA 0.019 4.339 4.320 0.000 0.000 0.200 637 K C 1.821 178.418 176.600 -0.007 0.000 1.048 637 K CA 1.190 57.472 56.287 -0.008 0.000 0.966 637 K CB 0.114 32.567 32.500 -0.078 0.000 0.754 637 K HN 0.479 nan 8.250 nan 0.000 0.466 638 I N -1.840 118.747 120.570 0.029 0.000 3.956 638 I HA 0.142 4.312 4.170 0.000 0.000 0.333 638 I C -0.395 175.743 176.117 0.035 0.000 1.302 638 I CA -0.356 60.965 61.300 0.035 0.000 1.122 638 I CB 0.270 38.328 38.000 0.096 0.000 1.013 638 I HN -0.214 nan 8.210 nan 0.000 0.405 639 L N 1.202 122.444 121.223 0.032 0.000 2.312 639 L HA 0.321 4.661 4.340 0.000 0.000 0.281 639 L C 1.425 178.285 176.870 -0.017 0.000 1.070 639 L CA 0.349 55.177 54.840 -0.020 0.000 0.805 639 L CB 1.404 43.437 42.059 -0.043 0.000 1.174 639 L HN 0.131 nan 8.230 nan 0.000 0.434 640 S N 1.135 116.812 115.700 -0.038 0.000 2.483 640 S HA 0.478 4.948 4.470 0.000 0.000 0.221 640 S C 0.568 175.196 174.600 0.046 0.000 1.030 640 S CA 0.560 58.784 58.200 0.040 0.000 0.925 640 S CB 0.153 63.383 63.200 0.050 0.000 0.795 640 S HN 0.924 nan 8.310 nan 0.000 0.511 641 G N -0.939 107.804 108.800 -0.094 0.000 2.317 641 G HA2 0.415 4.375 3.960 0.000 0.000 0.293 641 G HA3 0.415 4.375 3.960 0.000 0.000 0.293 641 G C -2.207 172.509 174.900 -0.307 0.000 1.287 641 G CA -0.820 44.243 45.100 -0.061 0.000 0.850 641 G HN 0.206 nan 8.290 nan 0.000 0.515 642 Y N -1.005 119.343 120.300 0.080 0.000 2.536 642 Y HA 0.768 5.318 4.550 0.000 0.000 0.347 642 Y C 0.288 176.245 175.900 0.096 0.000 1.000 642 Y CA -0.807 57.339 58.100 0.076 0.000 1.051 642 Y CB 2.513 41.000 38.460 0.044 0.000 1.259 642 Y HN 0.418 nan 8.280 nan 0.000 0.468 643 I N 3.045 123.769 120.570 0.257 0.000 2.418 643 I HA 0.420 4.590 4.170 0.000 0.000 0.287 643 I C -1.190 175.001 176.117 0.122 0.000 1.008 643 I CA -0.906 60.511 61.300 0.195 0.000 1.104 643 I CB 1.451 39.585 38.000 0.224 0.000 1.264 643 I HN 0.236 nan 8.210 nan 0.000 0.438 644 V N 6.065 126.018 119.914 0.065 0.000 2.472 644 V HA 0.548 4.668 4.120 0.000 0.000 0.290 644 V C -0.138 175.899 176.094 -0.093 0.000 1.037 644 V CA -0.465 61.788 62.300 -0.077 0.000 0.908 644 V CB 1.516 33.259 31.823 -0.134 0.000 0.985 644 V HN 0.889 nan 8.190 nan 0.000 0.454 645 E N 4.172 124.272 120.200 -0.166 0.000 2.433 645 E HA 0.719 5.069 4.350 0.000 0.000 0.278 645 E C -1.768 174.747 176.600 -0.142 0.000 0.976 645 E CA -1.026 55.310 56.400 -0.105 0.000 0.793 645 E CB 2.457 32.151 29.700 -0.011 0.000 1.311 645 E HN 0.489 nan 8.360 nan 0.000 0.460 646 I N 1.002 121.508 120.570 -0.107 0.000 2.433 646 I HA 0.326 4.496 4.170 0.000 0.000 0.292 646 I C -0.597 175.447 176.117 -0.121 0.000 1.001 646 I CA -0.720 60.510 61.300 -0.116 0.000 1.119 646 I CB 1.942 39.871 38.000 -0.119 0.000 1.289 646 I HN 0.607 nan 8.210 nan 0.000 0.438 647 E N 6.568 126.705 120.200 -0.105 0.000 2.141 647 E HA 0.102 4.452 4.350 0.000 0.000 0.259 647 E C -0.748 175.782 176.600 -0.116 0.000 0.883 647 E CA -0.590 55.755 56.400 -0.092 0.000 0.744 647 E CB 1.064 30.742 29.700 -0.037 0.000 1.150 647 E HN 0.633 nan 8.360 nan 0.000 0.420 648 D N 2.946 123.200 120.400 -0.243 0.000 2.406 648 D HA -0.108 4.532 4.640 0.000 0.000 0.234 648 D C 1.154 177.482 176.300 0.047 0.000 1.196 648 D CA 0.827 54.653 54.000 -0.289 0.000 0.881 648 D CB 1.330 41.940 40.800 -0.317 0.000 1.205 648 D HN 0.620 nan 8.370 nan 0.000 0.453 649 T N 0.298 115.008 114.554 0.259 0.000 2.802 649 T HA -0.261 4.089 4.350 0.000 0.000 0.269 649 T C 0.907 175.662 174.700 0.092 0.000 1.062 649 T CA 1.332 63.545 62.100 0.189 0.000 1.133 649 T CB -0.022 68.960 68.868 0.189 0.000 0.852 649 T HN 0.584 nan 8.240 nan 0.000 0.485 650 E N -0.232 120.006 120.200 0.062 0.000 2.923 650 E HA 0.439 4.789 4.350 0.000 0.000 0.266 650 E C 0.670 177.275 176.600 0.009 0.000 1.157 650 E CA 0.100 56.520 56.400 0.033 0.000 0.795 650 E CB 0.284 30.005 29.700 0.035 0.000 1.454 650 E HN 0.387 nan 8.360 nan 0.000 0.386 651 G N 3.456 112.255 108.800 -0.001 0.000 3.079 651 G HA2 -0.267 3.693 3.960 0.000 0.000 0.214 651 G HA3 -0.267 3.693 3.960 0.000 0.000 0.214 651 G C 0.137 175.019 174.900 -0.030 0.000 1.335 651 G CA -0.042 45.051 45.100 -0.011 0.000 0.822 651 G HN 0.487 nan 8.290 nan 0.000 0.545 652 L N 2.375 123.567 121.223 -0.051 0.000 2.628 652 L HA 0.287 4.627 4.340 0.000 0.000 0.274 652 L C 0.070 176.887 176.870 -0.088 0.000 1.209 652 L CA 1.023 55.816 54.840 -0.078 0.000 0.930 652 L CB 0.102 42.091 42.059 -0.117 0.000 1.183 652 L HN 0.371 nan 8.230 nan 0.000 0.492 653 K N 5.125 125.489 120.400 -0.060 0.000 2.238 653 K HA 0.550 4.870 4.320 0.000 0.000 0.239 653 K C -0.965 175.604 176.600 -0.051 0.000 0.987 653 K CA -0.705 55.555 56.287 -0.046 0.000 0.857 653 K CB 2.262 34.757 32.500 -0.009 0.000 1.154 653 K HN 0.605 nan 8.250 nan 0.000 0.439 654 E N 0.866 121.042 120.200 -0.041 0.000 2.883 654 E HA 0.099 4.449 4.350 0.000 0.000 0.355 654 E C -1.632 174.954 176.600 -0.023 0.000 0.939 654 E CA -0.266 56.112 56.400 -0.037 0.000 0.783 654 E CB 1.210 30.874 29.700 -0.060 0.000 1.361 654 E HN 0.198 nan 8.360 nan 0.000 0.413 655 V N 6.253 126.167 119.914 -0.000 0.000 2.614 655 V HA 0.164 4.284 4.120 0.000 0.000 0.291 655 V C 1.440 177.536 176.094 0.003 0.000 1.049 655 V CA 0.229 62.537 62.300 0.014 0.000 1.038 655 V CB 1.029 32.874 31.823 0.037 0.000 0.980 655 V HN 0.727 nan 8.190 nan 0.000 0.481 656 I N 3.279 123.850 120.570 0.002 0.000 2.368 656 I HA 0.009 4.179 4.170 0.000 0.000 0.238 656 I C 1.195 177.335 176.117 0.038 0.000 1.076 656 I CA 0.468 61.773 61.300 0.009 0.000 1.397 656 I CB -0.226 37.769 38.000 -0.008 0.000 1.141 656 I HN 0.797 nan 8.210 nan 0.000 0.430 657 N N 1.645 120.384 118.700 0.064 0.000 3.245 657 N HA -0.048 4.692 4.740 0.000 0.000 0.296 657 N C -0.404 175.117 175.510 0.018 0.000 1.254 657 N CA 0.076 53.170 53.050 0.072 0.000 1.190 657 N CB -0.387 38.206 38.487 0.178 0.000 1.460 657 N HN 0.163 nan 8.380 nan 0.000 0.538 658 D N 1.139 121.540 120.400 0.002 0.000 2.801 658 D HA 0.141 4.781 4.640 0.000 0.000 0.232 658 D C -0.537 175.754 176.300 -0.015 0.000 1.128 658 D CA 0.005 54.008 54.000 0.005 0.000 1.003 658 D CB -0.112 40.694 40.800 0.009 0.000 1.110 658 D HN 0.335 nan 8.370 nan 0.000 0.477 659 R N 0.450 120.923 120.500 -0.044 0.000 2.668 659 R HA 0.095 4.435 4.340 0.000 0.000 0.272 659 R C 0.536 176.808 176.300 -0.046 0.000 1.019 659 R CA -0.791 55.269 56.100 -0.065 0.000 0.894 659 R CB 0.944 31.120 30.300 -0.206 0.000 1.228 659 R HN 0.199 nan 8.270 nan 0.000 0.460 660 Y N 0.312 120.598 120.300 -0.024 0.000 2.333 660 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 660 Y C 1.024 176.970 175.900 0.077 0.000 1.144 660 Y CA 1.505 59.622 58.100 0.028 0.000 1.228 660 Y CB -0.066 38.403 38.460 0.014 0.000 0.985 660 Y HN 0.515 nan 8.280 nan 0.000 0.542 661 D N -0.300 119.616 120.400 -0.807 0.000 2.342 661 D HA 0.071 4.711 4.640 0.000 0.000 0.221 661 D C 0.648 176.677 176.300 -0.452 0.000 1.101 661 D CA 0.163 53.762 54.000 -0.668 0.000 0.837 661 D CB -0.278 40.008 40.800 -0.858 0.000 0.938 661 D HN 0.543 nan 8.370 nan 0.000 0.508 662 M N 0.235 119.608 119.600 -0.378 0.000 2.705 662 M HA 0.279 4.759 4.480 0.000 0.000 0.387 662 M C 0.629 176.934 176.300 0.007 0.000 1.204 662 M CA -0.068 54.940 55.300 -0.486 0.000 0.905 662 M CB 0.885 32.965 32.600 -0.867 0.000 1.394 662 M HN -0.096 nan 8.290 nan 0.000 0.515 663 L N -0.699 120.561 121.223 0.061 0.000 2.558 663 L HA 0.082 4.422 4.340 0.000 0.000 0.225 663 L C 1.149 178.134 176.870 0.192 0.000 1.128 663 L CA 0.113 55.041 54.840 0.147 0.000 0.868 663 L CB -0.515 41.620 42.059 0.127 0.000 1.006 663 L HN 0.313 nan 8.230 nan 0.000 0.454 664 N N 1.884 120.707 118.700 0.205 0.000 3.063 664 N HA -0.051 4.689 4.740 0.000 0.000 0.327 664 N C 0.773 176.357 175.510 0.124 0.000 1.225 664 N CA 0.307 53.456 53.050 0.165 0.000 1.184 664 N CB -0.247 38.336 38.487 0.160 0.000 1.438 664 N HN 0.491 nan 8.380 nan 0.000 0.555 665 I N -2.661 117.976 120.570 0.111 0.000 4.147 665 I HA 0.305 4.475 4.170 0.000 0.000 0.329 665 I C -0.287 175.764 176.117 -0.111 0.000 1.424 665 I CA -0.533 60.752 61.300 -0.026 0.000 1.127 665 I CB 0.033 38.037 38.000 0.006 0.000 1.128 665 I HN 0.057 nan 8.210 nan 0.000 0.417 666 S N 0.585 116.280 115.700 -0.008 0.000 2.451 666 S HA 0.673 5.143 4.470 0.000 0.000 0.301 666 S C -0.169 174.421 174.600 -0.016 0.000 1.116 666 S CA -0.468 57.691 58.200 -0.069 0.000 1.093 666 S CB 1.809 65.060 63.200 0.085 0.000 1.017 666 S HN 0.206 nan 8.310 nan 0.000 0.482 667 S N 2.384 118.073 115.700 -0.018 0.000 2.503 667 S HA 0.554 5.024 4.470 0.000 0.000 0.301 667 S C -0.934 173.712 174.600 0.077 0.000 1.087 667 S CA -0.734 57.503 58.200 0.063 0.000 1.042 667 S CB 1.171 64.454 63.200 0.137 0.000 1.043 667 S HN 0.742 nan 8.310 nan 0.000 0.489 668 L N 3.733 124.989 121.223 0.055 0.000 2.264 668 L HA 0.563 4.903 4.340 0.000 0.000 0.287 668 L C 0.629 177.516 176.870 0.027 0.000 1.039 668 L CA -0.127 54.739 54.840 0.042 0.000 0.829 668 L CB -0.084 41.995 42.059 0.034 0.000 1.211 668 L HN 0.798 nan 8.230 nan 0.000 0.427 669 R N 3.462 123.976 120.500 0.023 0.000 2.698 669 R HA 0.125 4.465 4.340 0.000 0.000 0.266 669 R C 0.797 177.093 176.300 -0.006 0.000 1.026 669 R CA 0.604 56.702 56.100 -0.004 0.000 1.102 669 R CB -0.651 29.637 30.300 -0.020 0.000 0.978 669 R HN 0.851 nan 8.270 nan 0.000 0.436 670 Q N -0.059 119.732 119.800 -0.014 0.000 2.329 670 Q HA 0.026 4.366 4.340 0.000 0.000 0.208 670 Q C -0.403 175.589 176.000 -0.014 0.000 0.934 670 Q CA 1.083 56.879 55.803 -0.012 0.000 0.951 670 Q CB 0.104 28.833 28.738 -0.015 0.000 1.017 670 Q HN 0.886 nan 8.270 nan 0.000 0.490 671 D N -1.777 118.613 120.400 -0.016 0.000 2.538 671 D HA 0.266 4.906 4.640 0.000 0.000 0.231 671 D C 1.043 177.336 176.300 -0.012 0.000 1.229 671 D CA 0.209 54.199 54.000 -0.017 0.000 0.828 671 D CB 0.635 41.421 40.800 -0.024 0.000 1.035 671 D HN 0.235 nan 8.370 nan 0.000 0.495 672 G N 0.226 109.022 108.800 -0.007 0.000 2.317 672 G HA2 -0.297 3.663 3.960 0.000 0.000 0.227 672 G HA3 -0.297 3.663 3.960 0.000 0.000 0.227 672 G C 0.279 175.177 174.900 -0.003 0.000 1.042 672 G CA -0.012 45.086 45.100 -0.004 0.000 0.623 672 G HN 0.425 nan 8.290 nan 0.000 0.509 673 K N 1.204 121.600 120.400 -0.007 0.000 2.154 673 K HA 0.569 4.889 4.320 0.000 0.000 0.264 673 K C -0.276 176.329 176.600 0.009 0.000 1.008 673 K CA 0.103 56.387 56.287 -0.005 0.000 0.937 673 K CB 0.992 33.485 32.500 -0.013 0.000 1.002 673 K HN 0.158 nan 8.250 nan 0.000 0.469 674 T N 1.548 116.109 114.554 0.011 0.000 2.859 674 T HA 0.374 4.724 4.350 0.000 0.000 0.281 674 T C -1.079 173.646 174.700 0.042 0.000 1.005 674 T CA -0.569 61.545 62.100 0.022 0.000 1.025 674 T CB 0.483 69.355 68.868 0.007 0.000 0.977 674 T HN 0.360 nan 8.240 nan 0.000 0.458 675 F N 3.363 123.232 119.950 -0.135 0.000 2.467 675 F HA 0.645 5.172 4.527 0.000 0.000 0.336 675 F C -1.209 174.444 175.800 -0.246 0.000 1.123 675 F CA -1.796 56.088 58.000 -0.193 0.000 0.964 675 F CB 0.652 39.556 39.000 -0.161 0.000 1.136 675 F HN 0.438 nan 8.300 nan 0.000 0.447 676 I N 5.503 125.464 120.570 -1.015 0.000 2.328 676 I HA 0.188 4.358 4.170 0.000 0.000 0.287 676 I C -0.768 174.467 176.117 -1.470 0.000 1.012 676 I CA -0.635 60.031 61.300 -1.057 0.000 1.195 676 I CB 1.092 38.599 38.000 -0.822 0.000 1.350 676 I HN 0.459 nan 8.210 nan 0.000 0.464 677 D N 6.251 125.951 120.400 -1.166 0.000 2.380 677 D HA 0.185 4.825 4.640 0.000 0.000 0.230 677 D C 0.642 176.752 176.300 -0.317 0.000 1.154 677 D CA -0.192 53.319 54.000 -0.814 0.000 0.859 677 D CB 0.700 41.228 40.800 -0.454 0.000 1.045 677 D HN 0.192 nan 8.370 nan 0.000 0.495 678 F N 2.938 122.751 119.950 -0.229 0.000 2.060 678 F HA -0.079 4.448 4.527 0.000 0.000 0.295 678 F C 2.096 177.851 175.800 -0.073 0.000 1.120 678 F CA 1.044 58.971 58.000 -0.121 0.000 1.205 678 F CB -0.819 38.133 39.000 -0.079 0.000 0.986 678 F HN 0.485 nan 8.300 nan 0.000 0.470 679 K N 1.010 121.502 120.400 0.155 0.000 2.668 679 K HA -0.044 4.276 4.320 0.000 0.000 0.204 679 K C 1.401 178.003 176.600 0.004 0.000 1.016 679 K CA 0.443 56.779 56.287 0.082 0.000 1.131 679 K CB -0.261 32.286 32.500 0.078 0.000 0.891 679 K HN 0.247 nan 8.250 nan 0.000 0.499 680 K N 0.472 120.830 120.400 -0.069 0.000 2.031 680 K HA -0.130 4.190 4.320 0.000 0.000 0.205 680 K C 0.706 177.140 176.600 -0.276 0.000 1.049 680 K CA 1.221 57.362 56.287 -0.244 0.000 0.939 680 K CB 0.014 32.249 32.500 -0.442 0.000 0.717 680 K HN 0.261 nan 8.250 nan 0.000 0.438 681 Y N 0.027 120.340 120.300 0.022 0.000 2.449 681 Y HA 0.206 4.756 4.550 0.000 0.000 0.254 681 Y C 0.203 176.113 175.900 0.017 0.000 1.140 681 Y CA -0.508 57.600 58.100 0.014 0.000 1.272 681 Y CB 0.147 38.611 38.460 0.006 0.000 1.114 681 Y HN 0.070 nan 8.280 nan 0.000 0.525 682 N N 1.933 120.717 118.700 0.139 0.000 2.448 682 N HA -0.022 4.718 4.740 0.000 0.000 0.250 682 N C -1.054 174.497 175.510 0.068 0.000 1.136 682 N CA -0.042 53.063 53.050 0.092 0.000 0.953 682 N CB -0.345 38.186 38.487 0.074 0.000 1.251 682 N HN 0.033 nan 8.380 nan 0.000 0.502 683 D N 3.448 123.888 120.400 0.067 0.000 6.755 683 D HA -0.203 4.437 4.640 0.000 0.000 0.179 683 D C 0.888 177.211 176.300 0.039 0.000 1.247 683 D CA 1.353 55.384 54.000 0.051 0.000 0.816 683 D CB -1.126 39.700 40.800 0.043 0.000 1.460 683 D HN 0.749 nan 8.370 nan 0.000 0.805 684 K N -0.376 120.044 120.400 0.032 0.000 2.938 684 K HA -0.225 4.095 4.320 0.000 0.000 0.250 684 K C 0.200 176.818 176.600 0.029 0.000 0.939 684 K CA 1.603 57.904 56.287 0.023 0.000 0.694 684 K CB -2.067 30.443 32.500 0.016 0.000 1.267 684 K HN 0.602 nan 8.250 nan 0.000 0.483 685 L N -1.270 119.976 121.223 0.038 0.000 2.381 685 L HA 0.539 4.879 4.340 0.000 0.000 0.268 685 L C -2.196 174.707 176.870 0.056 0.000 0.997 685 L CA -2.721 52.143 54.840 0.041 0.000 0.818 685 L CB 2.518 44.599 42.059 0.037 0.000 1.310 685 L HN -0.048 nan 8.230 nan 0.000 0.416 686 P HA 0.016 nan 4.420 nan 0.000 0.278 686 P C -0.684 176.661 177.300 0.076 0.000 1.270 686 P CA -0.263 62.886 63.100 0.083 0.000 0.800 686 P CB 0.399 32.142 31.700 0.073 0.000 1.142 687 L N -0.167 121.107 121.223 0.085 0.000 2.407 687 L HA 0.115 4.455 4.340 0.000 0.000 0.282 687 L C 0.784 177.684 176.870 0.051 0.000 1.110 687 L CA -0.149 54.722 54.840 0.052 0.000 0.863 687 L CB -1.221 40.852 42.059 0.025 0.000 1.207 687 L HN 0.430 nan 8.230 nan 0.000 0.454 688 Y N 5.451 125.778 120.300 0.046 0.000 2.568 688 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 688 Y C 0.397 176.335 175.900 0.064 0.000 1.245 688 Y CA -0.826 57.303 58.100 0.048 0.000 1.667 688 Y CB -0.842 37.643 38.460 0.042 0.000 1.568 688 Y HN 0.629 nan 8.280 nan 0.000 0.471 689 I N 3.371 123.983 120.570 0.070 0.000 2.276 689 I HA 0.067 4.237 4.170 0.000 0.000 0.290 689 I C 1.477 177.631 176.117 0.062 0.000 1.109 689 I CA -0.151 61.213 61.300 0.107 0.000 1.229 689 I CB 1.069 39.131 38.000 0.103 0.000 1.452 689 I HN 0.616 nan 8.210 nan 0.000 0.497 690 S N 4.129 119.878 115.700 0.082 0.000 2.500 690 S HA -0.112 4.358 4.470 0.000 0.000 0.239 690 S C 0.816 175.397 174.600 -0.033 0.000 0.989 690 S CA 1.041 59.264 58.200 0.038 0.000 0.951 690 S CB -0.286 62.951 63.200 0.062 0.000 0.759 690 S HN 0.686 nan 8.310 nan 0.000 0.523 691 N N 0.625 119.242 118.700 -0.137 0.000 2.576 691 N HA 0.382 5.122 4.740 0.000 0.000 0.269 691 N C -3.051 172.158 175.510 -0.501 0.000 1.058 691 N CA -2.029 50.772 53.050 -0.415 0.000 0.860 691 N CB 1.789 39.816 38.487 -0.766 0.000 1.249 691 N HN -0.099 nan 8.380 nan 0.000 0.525 692 P HA 0.194 nan 4.420 nan 0.000 0.279 692 P C -0.270 176.988 177.300 -0.069 0.000 1.451 692 P CA 0.393 63.428 63.100 -0.108 0.000 0.783 692 P CB 0.010 31.699 31.700 -0.019 0.000 1.490 693 N N -2.143 116.412 118.700 -0.242 0.000 2.159 693 N HA 0.106 4.846 4.740 0.000 0.000 0.217 693 N C 0.228 175.730 175.510 -0.014 0.000 1.223 693 N CA -0.146 52.861 53.050 -0.072 0.000 0.896 693 N CB 0.163 38.601 38.487 -0.082 0.000 1.064 693 N HN 0.266 nan 8.380 nan 0.000 0.518 694 Y N 0.850 121.161 120.300 0.018 0.000 2.286 694 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 694 Y C 0.885 176.749 175.900 -0.061 0.000 1.351 694 Y CA -0.620 57.471 58.100 -0.017 0.000 1.640 694 Y CB 0.929 39.376 38.460 -0.022 0.000 1.560 694 Y HN -0.452 nan 8.280 nan 0.000 0.574 695 K N 0.284 120.754 120.400 0.117 0.000 2.259 695 K HA 0.567 4.887 4.320 0.000 0.000 0.249 695 K C -1.687 174.882 176.600 -0.051 0.000 0.942 695 K CA -0.812 55.461 56.287 -0.023 0.000 0.816 695 K CB 2.242 34.710 32.500 -0.053 0.000 1.155 695 K HN 0.236 nan 8.250 nan 0.000 0.428 696 V N 3.418 123.273 119.914 -0.098 0.000 2.350 696 V HA 0.260 4.380 4.120 0.000 0.000 0.285 696 V C -0.799 175.211 176.094 -0.140 0.000 1.014 696 V CA -0.993 61.237 62.300 -0.118 0.000 0.831 696 V CB 1.244 33.025 31.823 -0.070 0.000 1.000 696 V HN 0.681 nan 8.190 nan 0.000 0.433 697 N N 3.343 121.913 118.700 -0.217 0.000 2.399 697 N HA 0.634 5.374 4.740 0.000 0.000 0.295 697 N C -0.857 174.422 175.510 -0.385 0.000 1.048 697 N CA -0.355 52.492 53.050 -0.338 0.000 0.886 697 N CB 2.394 40.587 38.487 -0.490 0.000 1.185 697 N HN 0.359 nan 8.380 nan 0.000 0.487 698 V N 3.380 123.117 119.914 -0.295 0.000 2.380 698 V HA 0.330 4.450 4.120 0.000 0.000 0.286 698 V C -0.995 175.022 176.094 -0.129 0.000 1.015 698 V CA -0.709 61.517 62.300 -0.123 0.000 0.834 698 V CB -0.124 31.790 31.823 0.151 0.000 1.009 698 V HN 0.471 nan 8.190 nan 0.000 0.428 699 Y N 2.272 122.650 120.300 0.130 0.000 2.403 699 Y HA 0.794 5.344 4.550 0.000 0.000 0.323 699 Y C 0.618 176.564 175.900 0.077 0.000 1.226 699 Y CA -0.888 57.259 58.100 0.078 0.000 1.235 699 Y CB 1.368 39.848 38.460 0.033 0.000 1.248 699 Y HN 0.648 nan 8.280 nan 0.000 0.489 700 A N 0.977 123.881 122.820 0.141 0.000 2.340 700 A HA 0.797 5.117 4.320 0.000 0.000 0.331 700 A C -1.445 176.077 177.584 -0.103 0.000 1.140 700 A CA -0.724 51.232 52.037 -0.134 0.000 0.801 700 A CB 0.891 19.777 19.000 -0.189 0.000 1.234 700 A HN 0.501 nan 8.150 nan 0.000 0.469 701 V N 2.270 122.071 119.914 -0.189 0.000 2.378 701 V HA 0.454 4.574 4.120 0.000 0.000 0.288 701 V C 0.533 176.577 176.094 -0.082 0.000 1.016 701 V CA -0.297 61.947 62.300 -0.092 0.000 0.840 701 V CB 1.298 33.090 31.823 -0.052 0.000 0.994 701 V HN 1.078 nan 8.190 nan 0.000 0.431 702 T N 1.418 115.949 114.554 -0.039 0.000 2.904 702 T HA 0.310 4.660 4.350 0.000 0.000 0.290 702 T C 1.069 175.760 174.700 -0.014 0.000 1.018 702 T CA -0.658 61.435 62.100 -0.011 0.000 1.075 702 T CB 1.162 70.045 68.868 0.024 0.000 0.986 702 T HN 0.612 nan 8.240 nan 0.000 0.523 703 K N 1.010 121.407 120.400 -0.005 0.000 2.113 703 K HA -0.217 4.103 4.320 0.000 0.000 0.208 703 K C 2.260 178.842 176.600 -0.031 0.000 1.047 703 K CA 2.119 58.396 56.287 -0.017 0.000 0.928 703 K CB -0.180 32.316 32.500 -0.007 0.000 0.716 703 K HN 0.910 nan 8.250 nan 0.000 0.446 704 E N 0.494 120.684 120.200 -0.016 0.000 2.216 704 E HA -0.099 4.251 4.350 0.000 0.000 0.192 704 E C 1.364 177.937 176.600 -0.045 0.000 0.988 704 E CA 0.826 57.209 56.400 -0.028 0.000 0.834 704 E CB -0.063 29.627 29.700 -0.016 0.000 0.772 704 E HN 0.194 nan 8.360 nan 0.000 0.479 705 N N 0.636 119.313 118.700 -0.040 0.000 2.424 705 N HA -0.022 4.718 4.740 0.000 0.000 0.178 705 N C 0.262 175.740 175.510 -0.053 0.000 1.060 705 N CA 0.604 53.626 53.050 -0.048 0.000 0.901 705 N CB 0.299 38.762 38.487 -0.040 0.000 0.979 705 N HN 0.109 nan 8.380 nan 0.000 0.451 706 T N 0.890 115.408 114.554 -0.060 0.000 2.918 706 T HA 0.362 4.712 4.350 0.000 0.000 0.302 706 T C 0.193 174.828 174.700 -0.108 0.000 1.045 706 T CA -0.242 61.816 62.100 -0.071 0.000 1.114 706 T CB 0.318 69.130 68.868 -0.093 0.000 0.965 706 T HN -0.047 nan 8.240 nan 0.000 0.540 707 I N 5.916 126.435 120.570 -0.084 0.000 2.377 707 I HA 0.344 4.514 4.170 0.000 0.000 0.293 707 I C 1.170 177.208 176.117 -0.132 0.000 0.987 707 I CA -0.607 60.622 61.300 -0.119 0.000 1.185 707 I CB 1.720 39.662 38.000 -0.097 0.000 1.341 707 I HN 0.691 nan 8.210 nan 0.000 0.455 708 I N 1.348 121.786 120.570 -0.220 0.000 4.025 708 I HA 0.464 4.634 4.170 0.000 0.000 0.336 708 I C -0.226 175.792 176.117 -0.166 0.000 1.390 708 I CA 0.114 61.315 61.300 -0.165 0.000 1.099 708 I CB 0.318 38.185 38.000 -0.221 0.000 1.049 708 I HN 0.595 nan 8.210 nan 0.000 0.394 709 N N 0.772 119.143 118.700 -0.548 0.000 2.846 709 N HA 0.385 5.125 4.740 0.000 0.000 0.248 709 N C -3.003 172.051 175.510 -0.760 0.000 1.097 709 N CA -0.752 51.874 53.050 -0.707 0.000 1.013 709 N CB 1.832 40.090 38.487 -0.382 0.000 1.686 709 N HN -0.213 nan 8.380 nan 0.000 0.520 710 P HA 0.025 nan 4.420 nan 0.000 0.264 710 P C -0.139 176.996 177.300 -0.275 0.000 1.179 710 P CA 0.004 62.845 63.100 -0.431 0.000 0.763 710 P CB 0.370 31.919 31.700 -0.252 0.000 0.806 711 S N 1.928 117.508 115.700 -0.199 0.000 2.647 711 S HA 0.015 4.485 4.470 0.000 0.000 0.251 711 S C 1.289 175.821 174.600 -0.113 0.000 1.320 711 S CA -0.237 57.877 58.200 -0.143 0.000 0.968 711 S CB 0.001 63.136 63.200 -0.108 0.000 1.005 711 S HN 0.427 nan 8.310 nan 0.000 0.576 712 E N 2.071 122.219 120.200 -0.087 0.000 2.160 712 E HA -0.149 4.201 4.350 0.000 0.000 0.195 712 E C 0.721 177.288 176.600 -0.056 0.000 0.991 712 E CA 1.213 57.572 56.400 -0.067 0.000 0.810 712 E CB -0.525 29.142 29.700 -0.055 0.000 0.742 712 E HN 0.802 nan 8.360 nan 0.000 0.466 713 N N -0.511 118.157 118.700 -0.054 0.000 2.635 713 N HA 0.100 4.840 4.740 0.000 0.000 0.307 713 N C 0.639 176.124 175.510 -0.042 0.000 1.433 713 N CA 0.384 53.410 53.050 -0.041 0.000 0.973 713 N CB 0.354 38.821 38.487 -0.033 0.000 1.304 713 N HN 0.026 nan 8.380 nan 0.000 0.507 714 G N 0.672 109.440 108.800 -0.055 0.000 2.361 714 G HA2 -0.321 3.639 3.960 0.000 0.000 0.294 714 G HA3 -0.321 3.639 3.960 0.000 0.000 0.294 714 G C -0.420 174.454 174.900 -0.043 0.000 1.004 714 G CA 0.644 45.714 45.100 -0.051 0.000 0.870 714 G HN 0.645 nan 8.290 nan 0.000 0.510 715 D N -0.083 120.282 120.400 -0.058 0.000 2.308 715 D HA 0.507 5.147 4.640 0.000 0.000 0.251 715 D C 1.443 177.718 176.300 -0.042 0.000 1.127 715 D CA 0.490 54.466 54.000 -0.039 0.000 0.876 715 D CB 0.760 41.536 40.800 -0.041 0.000 1.176 715 D HN 0.255 nan 8.370 nan 0.000 0.446 716 T N -0.567 114.003 114.554 0.027 0.000 3.339 716 T HA 0.278 4.628 4.350 0.000 0.000 0.292 716 T C 0.147 174.931 174.700 0.140 0.000 1.012 716 T CA -0.610 61.575 62.100 0.141 0.000 0.937 716 T CB -0.485 68.533 68.868 0.249 0.000 1.164 716 T HN 0.213 nan 8.240 nan 0.000 0.509 717 S N 0.387 116.125 115.700 0.063 0.000 2.593 717 S HA 0.439 4.909 4.470 0.000 0.000 0.297 717 S C 1.381 176.006 174.600 0.043 0.000 1.112 717 S CA -0.050 58.178 58.200 0.047 0.000 1.043 717 S CB 1.508 64.720 63.200 0.021 0.000 1.054 717 S HN 0.371 nan 8.310 nan 0.000 0.516 718 T N -0.474 114.105 114.554 0.043 0.000 3.051 718 T HA -0.130 4.220 4.350 0.000 0.000 0.269 718 T C 1.436 176.142 174.700 0.011 0.000 1.127 718 T CA 1.264 63.386 62.100 0.037 0.000 1.107 718 T CB -0.782 68.116 68.868 0.050 0.000 0.898 718 T HN 0.610 nan 8.240 nan 0.000 0.517 719 N N 2.649 121.352 118.700 0.005 0.000 2.182 719 N HA -0.064 4.676 4.740 0.000 0.000 0.192 719 N C 1.332 176.828 175.510 -0.024 0.000 1.007 719 N CA 1.474 54.518 53.050 -0.011 0.000 0.873 719 N CB -0.838 37.643 38.487 -0.010 0.000 0.998 719 N HN 0.638 nan 8.380 nan 0.000 0.436 720 G N -0.597 108.189 108.800 -0.024 0.000 4.294 720 G HA2 0.455 4.415 3.960 0.000 0.000 0.301 720 G HA3 0.455 4.415 3.960 0.000 0.000 0.301 720 G C -0.392 174.484 174.900 -0.040 0.000 1.321 720 G CA -0.371 44.707 45.100 -0.037 0.000 1.190 720 G HN 0.177 nan 8.290 nan 0.000 0.600 721 I N -0.283 120.263 120.570 -0.040 0.000 2.608 721 I HA 0.339 4.509 4.170 0.000 0.000 0.295 721 I C -0.362 175.715 176.117 -0.065 0.000 1.049 721 I CA -1.022 60.253 61.300 -0.042 0.000 1.063 721 I CB 2.994 40.983 38.000 -0.017 0.000 1.248 721 I HN -0.085 nan 8.210 nan 0.000 0.424 722 K N 6.561 126.921 120.400 -0.065 0.000 2.284 722 K HA 0.307 4.627 4.320 0.000 0.000 0.287 722 K C -0.554 175.997 176.600 -0.081 0.000 1.081 722 K CA -0.602 55.638 56.287 -0.079 0.000 0.910 722 K CB 0.430 32.890 32.500 -0.067 0.000 1.088 722 K HN 0.493 nan 8.250 nan 0.000 0.478 723 R N 4.058 124.481 120.500 -0.129 0.000 2.873 723 R HA 0.522 4.862 4.340 0.000 0.000 0.264 723 R C -0.747 175.478 176.300 -0.124 0.000 1.026 723 R CA -0.749 55.279 56.100 -0.120 0.000 1.002 723 R CB 0.695 30.901 30.300 -0.157 0.000 1.174 723 R HN 0.409 nan 8.270 nan 0.000 0.488 724 I N 2.030 122.590 120.570 -0.016 0.000 2.418 724 I HA 0.275 4.445 4.170 0.000 0.000 0.287 724 I C 0.226 176.462 176.117 0.197 0.000 1.008 724 I CA -1.140 60.182 61.300 0.037 0.000 1.104 724 I CB 2.031 40.052 38.000 0.034 0.000 1.264 724 I HN 0.440 nan 8.210 nan 0.000 0.438 725 L N 6.672 128.045 121.223 0.251 0.000 2.584 725 L HA 0.102 4.442 4.340 0.000 0.000 0.272 725 L C 0.522 177.504 176.870 0.186 0.000 1.195 725 L CA 0.744 55.820 54.840 0.393 0.000 0.920 725 L CB 0.482 42.717 42.059 0.293 0.000 1.173 725 L HN 0.702 nan 8.230 nan 0.000 0.489 726 I N 4.809 125.465 120.570 0.143 0.000 3.194 726 I HA 0.109 4.279 4.170 0.000 0.000 0.271 726 I C -0.261 175.957 176.117 0.169 0.000 1.150 726 I CA 0.117 61.465 61.300 0.081 0.000 1.440 726 I CB 0.609 38.584 38.000 -0.042 0.000 1.276 726 I HN 0.477 nan 8.210 nan 0.000 0.457 727 F N 0.793 120.722 119.950 -0.035 0.000 2.617 727 F HA 0.456 4.983 4.527 0.000 0.000 0.325 727 F C -0.560 175.197 175.800 -0.071 0.000 1.179 727 F CA -0.547 57.437 58.000 -0.027 0.000 0.965 727 F CB 1.667 40.665 39.000 -0.003 0.000 1.232 727 F HN -0.349 nan 8.300 nan 0.000 0.461 728 S N 7.015 122.353 115.700 -0.603 0.000 2.539 728 S HA 0.521 4.991 4.470 0.000 0.000 0.235 728 S C -1.363 172.871 174.600 -0.611 0.000 1.326 728 S CA -0.606 57.293 58.200 -0.502 0.000 1.183 728 S CB -0.002 63.062 63.200 -0.227 0.000 1.073 728 S HN 0.552 nan 8.310 nan 0.000 0.480 729 K N 2.923 122.859 120.400 -0.772 0.000 2.318 729 K HA 0.473 4.793 4.320 0.000 0.000 0.249 729 K C -0.169 176.236 176.600 -0.324 0.000 0.942 729 K CA -0.828 55.145 56.287 -0.523 0.000 0.808 729 K CB 1.975 34.154 32.500 -0.535 0.000 1.189 729 K HN 0.494 nan 8.250 nan 0.000 0.428 730 K N -0.176 120.009 120.400 -0.358 0.000 2.136 730 K HA 0.128 4.448 4.320 0.000 0.000 0.237 730 K C 1.562 177.960 176.600 -0.338 0.000 1.048 730 K CA 0.132 56.194 56.287 -0.375 0.000 0.880 730 K CB 0.268 32.401 32.500 -0.612 0.000 1.105 730 K HN 0.798 nan 8.250 nan 0.000 0.507 731 G N 0.090 108.744 108.800 -0.243 0.000 2.403 731 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 731 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 731 G C 1.262 176.119 174.900 -0.071 0.000 1.154 731 G CA 0.736 45.776 45.100 -0.099 0.000 0.784 731 G HN 0.750 nan 8.290 nan 0.000 0.538 732 Y N -0.146 120.152 120.300 -0.004 0.000 2.616 732 Y HA 0.363 4.913 4.550 0.000 0.000 0.296 732 Y C 1.968 177.876 175.900 0.014 0.000 1.154 732 Y CA 0.690 58.789 58.100 -0.002 0.000 1.325 732 Y CB -0.043 38.408 38.460 -0.014 0.000 1.007 732 Y HN 0.253 nan 8.280 nan 0.000 0.542 733 E N 0.287 120.353 120.200 -0.223 0.000 2.447 733 E HA 0.220 4.570 4.350 0.000 0.000 0.195 733 E C -0.398 176.209 176.600 0.012 0.000 1.028 733 E CA 0.116 56.462 56.400 -0.090 0.000 0.876 733 E CB 0.369 29.942 29.700 -0.213 0.000 0.885 733 E HN 0.404 nan 8.360 nan 0.000 0.500 734 I N 0.000 120.582 120.570 0.021 0.000 2.984 734 I HA 0.000 4.170 4.170 0.000 0.000 0.288 734 I CA 0.000 61.345 61.300 0.075 0.000 1.566 734 I CB 0.000 38.082 38.000 0.136 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494