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 1tzn_1_A DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NEXXXXXXXD SQTRTISKNT STSRTHTSEV HGNAEVHASF FDIGGSVSAG DATA SEQUENCE FSNSNSSTVA IDHSLSLAGE RTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QXXXSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKK DATA SEQUENCE ILIFSKKGYE IG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.697 174.700 -0.004 0.000 1.109 174 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.001 0.000 0.612 175 V N 3.316 123.225 119.914 -0.009 0.000 2.617 175 V HA 0.259 4.378 4.120 -0.001 0.000 0.304 175 V C -1.803 174.282 176.094 -0.015 0.000 1.040 175 V CA -0.802 61.490 62.300 -0.014 0.000 1.149 175 V CB -0.118 31.691 31.823 -0.023 0.000 0.914 175 V HN 0.339 nan 8.190 nan 0.000 0.487 176 P HA 0.247 nan 4.420 nan 0.000 0.262 176 P C -0.718 176.572 177.300 -0.016 0.000 1.199 176 P CA 0.320 63.416 63.100 -0.008 0.000 0.763 176 P CB 0.212 31.911 31.700 -0.001 0.000 0.790 177 D N 1.705 122.097 120.400 -0.013 0.000 2.362 177 D HA 0.102 4.742 4.640 -0.001 0.000 0.232 177 D C 0.747 177.047 176.300 0.000 0.000 1.329 177 D CA -0.436 53.553 54.000 -0.019 0.000 0.944 177 D CB 0.665 41.438 40.800 -0.045 0.000 1.471 177 D HN 0.011 nan 8.370 nan 0.000 0.533 178 R N 1.378 121.884 120.500 0.010 0.000 2.062 178 R HA -0.036 4.303 4.340 -0.001 0.000 0.231 178 R C 1.348 177.672 176.300 0.041 0.000 1.136 178 R CA 1.874 57.987 56.100 0.022 0.000 0.948 178 R CB -0.334 29.980 30.300 0.022 0.000 0.845 178 R HN 0.456 nan 8.270 nan 0.000 0.430 179 D N 0.141 120.568 120.400 0.045 0.000 2.203 179 D HA -0.285 4.355 4.640 -0.001 0.000 0.199 179 D C 0.641 177.020 176.300 0.131 0.000 0.997 179 D CA 1.554 55.604 54.000 0.084 0.000 0.863 179 D CB -0.418 40.410 40.800 0.046 0.000 0.928 179 D HN 0.315 nan 8.370 nan 0.000 0.458 180 N N -0.602 118.140 118.700 0.071 0.000 2.800 180 N HA -0.236 4.503 4.740 -0.001 0.000 0.250 180 N C -0.012 175.559 175.510 0.101 0.000 1.078 180 N CA 1.368 54.469 53.050 0.084 0.000 0.804 180 N CB -1.649 36.909 38.487 0.119 0.000 1.135 180 N HN 0.600 nan 8.380 nan 0.000 0.565 181 D N -1.872 118.529 120.400 0.001 0.000 2.234 181 D HA 0.198 4.838 4.640 -0.001 0.000 0.205 181 D C 1.647 177.833 176.300 -0.189 0.000 0.962 181 D CA 1.329 55.238 54.000 -0.152 0.000 0.855 181 D CB -0.444 40.150 40.800 -0.343 0.000 0.951 181 D HN 0.647 nan 8.370 nan 0.000 0.500 182 G N -0.414 108.226 108.800 -0.266 0.000 2.183 182 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.168 182 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.168 182 G C -0.107 174.445 174.900 -0.581 0.000 1.008 182 G CA -0.128 44.666 45.100 -0.511 0.000 0.677 182 G HN 0.323 nan 8.290 nan 0.000 0.498 183 I N 1.753 122.092 120.570 -0.386 0.000 2.464 183 I HA 0.264 4.433 4.170 -0.001 0.000 0.277 183 I C -2.380 173.604 176.117 -0.223 0.000 1.040 183 I CA -2.251 58.823 61.300 -0.376 0.000 1.153 183 I CB 2.033 39.752 38.000 -0.468 0.000 1.274 183 I HN -0.194 nan 8.210 nan 0.000 0.469 184 P HA -0.097 nan 4.420 nan 0.000 0.255 184 P C 0.386 177.658 177.300 -0.047 0.000 1.151 184 P CA 0.450 63.497 63.100 -0.088 0.000 0.767 184 P CB 0.359 32.019 31.700 -0.068 0.000 0.736 185 D N 2.686 123.071 120.400 -0.025 0.000 2.984 185 D HA -0.309 4.330 4.640 -0.001 0.000 0.266 185 D C 1.962 178.281 176.300 0.032 0.000 1.083 185 D CA 2.601 56.605 54.000 0.006 0.000 0.985 185 D CB -1.190 39.616 40.800 0.010 0.000 1.137 185 D HN 0.502 nan 8.370 nan 0.000 0.495 186 S N 1.371 117.091 115.700 0.033 0.000 2.422 186 S HA -0.286 4.183 4.470 -0.001 0.000 0.248 186 S C 2.395 177.051 174.600 0.092 0.000 1.069 186 S CA 2.080 60.313 58.200 0.055 0.000 1.214 186 S CB -1.212 62.017 63.200 0.047 0.000 1.122 186 S HN 0.402 nan 8.310 nan 0.000 0.432 187 L N 1.617 122.895 121.223 0.091 0.000 2.030 187 L HA -0.257 4.082 4.340 -0.001 0.000 0.222 187 L C 3.100 180.188 176.870 0.363 0.000 1.082 187 L CA 2.413 57.355 54.840 0.170 0.000 0.785 187 L CB -0.708 41.373 42.059 0.038 0.000 0.895 187 L HN 0.541 nan 8.230 nan 0.000 0.439 188 E N -0.675 119.678 120.200 0.254 0.000 2.338 188 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 188 E C 1.877 178.606 176.600 0.214 0.000 1.007 188 E CA 0.766 57.399 56.400 0.389 0.000 0.849 188 E CB 0.305 30.110 29.700 0.175 0.000 0.774 188 E HN 0.362 nan 8.360 nan 0.000 0.506 189 V N 0.223 120.217 119.914 0.133 0.000 2.581 189 V HA -0.033 4.087 4.120 -0.001 0.000 0.240 189 V C 1.510 177.639 176.094 0.058 0.000 1.054 189 V CA 1.018 63.363 62.300 0.074 0.000 1.076 189 V CB -0.080 31.777 31.823 0.057 0.000 0.748 189 V HN 0.128 nan 8.190 nan 0.000 0.474 190 E N 0.760 121.008 120.200 0.081 0.000 2.502 190 E HA 0.378 4.727 4.350 -0.001 0.000 0.194 190 E C 0.850 177.497 176.600 0.079 0.000 1.062 190 E CA 0.542 56.989 56.400 0.078 0.000 0.867 190 E CB 0.192 29.948 29.700 0.094 0.000 0.888 190 E HN 0.615 nan 8.360 nan 0.000 0.510 191 G N 1.096 109.922 108.800 0.043 0.000 2.784 191 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.686 191 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.686 191 G C -0.924 174.014 174.900 0.064 0.000 1.156 191 G CA -0.488 44.560 45.100 -0.088 0.000 0.757 191 G HN 0.183 nan 8.290 nan 0.000 0.642 192 Y N -2.059 118.202 120.300 -0.063 0.000 2.871 192 Y HA 0.905 5.455 4.550 -0.001 0.000 0.331 192 Y C -0.071 175.795 175.900 -0.058 0.000 1.378 192 Y CA -0.327 57.784 58.100 0.017 0.000 1.079 192 Y CB 0.961 39.450 38.460 0.048 0.000 1.441 192 Y HN 1.824 nan 8.280 nan 0.000 0.446 193 T N -0.528 114.278 114.554 0.420 0.000 2.648 193 T HA 0.618 4.967 4.350 -0.001 0.000 0.300 193 T C -2.504 172.375 174.700 0.298 0.000 1.751 193 T CA -0.250 62.032 62.100 0.303 0.000 0.959 193 T CB 0.816 69.632 68.868 -0.087 0.000 1.888 193 T HN 1.137 nan 8.240 nan 0.000 0.480 194 V N 1.901 121.966 119.914 0.252 0.000 2.971 194 V HA 0.768 4.887 4.120 -0.001 0.000 0.309 194 V C -0.768 175.435 176.094 0.182 0.000 1.130 194 V CA -0.634 61.796 62.300 0.215 0.000 0.964 194 V CB 2.057 34.002 31.823 0.204 0.000 1.029 194 V HN 1.085 nan 8.190 nan 0.000 0.427 195 D N 1.161 121.681 120.400 0.200 0.000 2.732 195 D HA 0.744 5.383 4.640 -0.001 0.000 0.292 195 D C -1.326 175.078 176.300 0.174 0.000 1.135 195 D CA -0.263 53.848 54.000 0.185 0.000 1.071 195 D CB 2.532 43.465 40.800 0.222 0.000 1.457 195 D HN 0.574 nan 8.370 nan 0.000 0.547 196 V N 0.168 120.172 119.914 0.150 0.000 2.419 196 V HA 0.487 4.607 4.120 -0.001 0.000 0.287 196 V C 0.789 176.973 176.094 0.150 0.000 1.017 196 V CA -0.815 61.551 62.300 0.111 0.000 0.844 196 V CB 0.956 32.810 31.823 0.053 0.000 1.011 196 V HN 0.663 nan 8.190 nan 0.000 0.429 197 K N 4.006 124.555 120.400 0.249 0.000 1.986 197 K HA -0.057 4.263 4.320 -0.001 0.000 0.216 197 K C 1.583 178.273 176.600 0.150 0.000 1.012 197 K CA 1.558 58.001 56.287 0.259 0.000 1.025 197 K CB -0.095 32.689 32.500 0.474 0.000 0.975 197 K HN 0.781 nan 8.250 nan 0.000 0.453 198 N N 0.492 119.279 118.700 0.145 0.000 2.009 198 N HA -0.125 4.615 4.740 -0.001 0.000 0.195 198 N C 0.793 176.333 175.510 0.051 0.000 1.076 198 N CA 1.459 54.560 53.050 0.085 0.000 0.863 198 N CB -0.072 38.461 38.487 0.077 0.000 1.062 198 N HN 0.258 nan 8.380 nan 0.000 0.425 199 K N 0.134 120.546 120.400 0.021 0.000 2.625 199 K HA 0.256 4.575 4.320 -0.001 0.000 0.190 199 K C -0.522 176.051 176.600 -0.045 0.000 1.174 199 K CA -0.087 56.200 56.287 0.000 0.000 1.103 199 K CB 1.023 33.526 32.500 0.005 0.000 0.900 199 K HN 0.078 nan 8.250 nan 0.000 0.540 200 R N 0.656 121.092 120.500 -0.107 0.000 2.720 200 R HA 0.407 4.747 4.340 -0.001 0.000 0.272 200 R C 0.083 176.195 176.300 -0.313 0.000 0.991 200 R CA -0.472 55.477 56.100 -0.252 0.000 1.010 200 R CB 0.517 30.559 30.300 -0.430 0.000 1.141 200 R HN 0.011 nan 8.270 nan 0.000 0.494 201 T N -1.147 113.222 114.554 -0.309 0.000 2.743 201 T HA 0.569 4.919 4.350 -0.001 0.000 0.292 201 T C -0.625 173.932 174.700 -0.239 0.000 0.972 201 T CA -0.493 61.502 62.100 -0.174 0.000 0.967 201 T CB 0.051 68.888 68.868 -0.052 0.000 0.926 201 T HN 0.179 nan 8.240 nan 0.000 0.459 202 F N 3.209 123.215 119.950 0.093 0.000 2.411 202 F HA 0.488 5.014 4.527 -0.001 0.000 0.352 202 F C -0.071 175.792 175.800 0.105 0.000 1.123 202 F CA -1.820 56.235 58.000 0.092 0.000 1.044 202 F CB 1.713 40.767 39.000 0.090 0.000 1.135 202 F HN 0.485 nan 8.300 nan 0.000 0.461 203 L N 4.149 125.547 121.223 0.291 0.000 2.268 203 L HA 0.496 4.836 4.340 -0.001 0.000 0.289 203 L C -0.112 176.861 176.870 0.170 0.000 1.064 203 L CA 0.335 55.285 54.840 0.184 0.000 0.824 203 L CB 0.169 42.268 42.059 0.065 0.000 1.202 203 L HN 0.514 nan 8.230 nan 0.000 0.433 204 S N 6.676 122.499 115.700 0.205 0.000 2.600 204 S HA 0.802 5.272 4.470 -0.001 0.000 0.300 204 S C -2.745 172.007 174.600 0.254 0.000 1.087 204 S CA -1.507 56.817 58.200 0.207 0.000 0.965 204 S CB 1.656 65.006 63.200 0.249 0.000 1.089 204 S HN 0.563 nan 8.310 nan 0.000 0.496 205 P HA 0.061 nan 4.420 nan 0.000 0.273 205 P C -0.376 177.179 177.300 0.425 0.000 1.250 205 P CA -0.537 62.742 63.100 0.298 0.000 0.793 205 P CB 0.383 32.211 31.700 0.213 0.000 1.011 206 W N 1.627 123.002 121.300 0.124 0.000 2.158 206 W HA 0.211 4.871 4.660 -0.001 0.000 0.339 206 W C -0.693 175.971 176.519 0.241 0.000 1.294 206 W CA -0.294 57.133 57.345 0.137 0.000 1.231 206 W CB 0.534 30.022 29.460 0.046 0.000 1.143 206 W HN 0.121 nan 8.180 nan 0.000 0.571 207 I N 5.446 125.873 120.570 -0.240 0.000 2.649 207 I HA -0.054 4.115 4.170 -0.001 0.000 0.275 207 I C 1.036 176.658 176.117 -0.824 0.000 1.180 207 I CA -0.430 60.616 61.300 -0.424 0.000 1.049 207 I CB 0.698 38.451 38.000 -0.412 0.000 1.234 207 I HN 0.455 nan 8.210 nan 0.000 0.506 208 S N 3.176 118.388 115.700 -0.813 0.000 2.421 208 S HA -0.210 4.259 4.470 -0.001 0.000 0.239 208 S C 1.536 175.907 174.600 -0.382 0.000 1.054 208 S CA 1.658 59.511 58.200 -0.578 0.000 1.035 208 S CB -0.114 62.941 63.200 -0.242 0.000 0.840 208 S HN 0.634 nan 8.310 nan 0.000 0.475 209 N N 1.730 120.231 118.700 -0.331 0.000 2.075 209 N HA 0.040 4.780 4.740 -0.001 0.000 0.192 209 N C 1.943 177.303 175.510 -0.251 0.000 1.081 209 N CA 1.180 54.089 53.050 -0.235 0.000 0.985 209 N CB -0.898 37.470 38.487 -0.198 0.000 1.154 209 N HN 0.450 nan 8.380 nan 0.000 0.484 210 I N -0.293 120.118 120.570 -0.265 0.000 2.227 210 I HA -0.331 3.839 4.170 -0.001 0.000 0.250 210 I C 2.057 178.049 176.117 -0.208 0.000 1.087 210 I CA 1.788 62.943 61.300 -0.241 0.000 1.352 210 I CB -0.614 37.211 38.000 -0.291 0.000 1.043 210 I HN 0.205 nan 8.210 nan 0.000 0.425 211 H N 1.159 120.066 119.070 -0.271 0.000 2.260 211 H HA -0.099 4.457 4.556 -0.001 0.000 0.304 211 H C 2.125 177.350 175.328 -0.171 0.000 1.059 211 H CA 1.958 57.845 56.048 -0.269 0.000 1.305 211 H CB -0.626 28.755 29.762 -0.634 0.000 1.388 211 H HN 0.513 nan 8.280 nan 0.000 0.496 212 E N 1.127 121.223 120.200 -0.173 0.000 2.393 212 E HA -0.185 4.165 4.350 -0.001 0.000 0.201 212 E C 1.540 178.170 176.600 0.050 0.000 1.025 212 E CA 0.978 57.404 56.400 0.043 0.000 0.856 212 E CB 0.167 29.869 29.700 0.003 0.000 0.771 212 E HN 0.402 nan 8.360 nan 0.000 0.526 213 K N 0.092 120.496 120.400 0.006 0.000 2.029 213 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 213 K C 1.926 178.552 176.600 0.042 0.000 1.042 213 K CA 0.852 57.147 56.287 0.013 0.000 0.949 213 K CB -0.010 32.480 32.500 -0.017 0.000 0.740 213 K HN -0.041 nan 8.250 nan 0.000 0.442 214 K N 0.113 120.548 120.400 0.057 0.000 2.520 214 K HA -0.092 4.228 4.320 -0.001 0.000 0.197 214 K C 0.953 177.603 176.600 0.083 0.000 1.043 214 K CA 0.892 57.223 56.287 0.074 0.000 0.944 214 K CB -0.036 32.524 32.500 0.099 0.000 0.770 214 K HN 0.526 nan 8.250 nan 0.000 0.480 215 G N 0.728 109.584 108.800 0.093 0.000 2.176 215 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.232 215 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.232 215 G C 0.315 175.270 174.900 0.093 0.000 0.986 215 G CA -0.133 45.018 45.100 0.086 0.000 0.643 215 G HN 0.122 nan 8.290 nan 0.000 0.522 216 L N 0.193 121.494 121.223 0.130 0.000 2.348 216 L HA 0.507 4.846 4.340 -0.001 0.000 0.200 216 L C 1.190 178.063 176.870 0.004 0.000 1.154 216 L CA 0.728 55.621 54.840 0.087 0.000 0.856 216 L CB -0.067 42.082 42.059 0.151 0.000 1.297 216 L HN 0.237 nan 8.230 nan 0.000 0.550 217 T N -1.252 113.124 114.554 -0.297 0.000 2.901 217 T HA 0.253 4.602 4.350 -0.001 0.000 0.293 217 T C -0.755 173.244 174.700 -1.168 0.000 1.084 217 T CA -0.789 60.944 62.100 -0.611 0.000 1.008 217 T CB 1.867 70.292 68.868 -0.739 0.000 1.170 217 T HN 0.326 nan 8.240 nan 0.000 0.509 218 K N 1.739 121.415 120.400 -1.208 0.000 2.257 218 K HA 0.281 4.601 4.320 -0.001 0.000 0.270 218 K C -1.190 174.848 176.600 -0.936 0.000 1.098 218 K CA -0.439 54.966 56.287 -1.469 0.000 0.943 218 K CB 0.005 31.678 32.500 -1.377 0.000 1.316 218 K HN 0.477 nan 8.250 nan 0.000 0.447 219 Y N 3.359 123.147 120.300 -0.854 0.000 2.636 219 Y HA 0.122 4.672 4.550 -0.000 0.000 0.341 219 Y C 0.283 175.493 175.900 -1.150 0.000 1.169 219 Y CA -0.503 57.024 58.100 -0.956 0.000 1.498 219 Y CB 0.348 38.230 38.460 -0.963 0.000 1.362 219 Y HN 0.309 nan 8.280 nan 0.000 0.494 220 K N 2.998 123.107 120.400 -0.485 0.000 2.268 220 K HA 0.421 4.740 4.320 -0.001 0.000 0.276 220 K C -0.144 176.373 176.600 -0.138 0.000 1.080 220 K CA -0.151 55.947 56.287 -0.316 0.000 0.910 220 K CB 0.397 32.783 32.500 -0.190 0.000 1.163 220 K HN 0.648 nan 8.250 nan 0.000 0.465 221 S N 1.744 117.417 115.700 -0.045 0.000 2.694 221 S HA 0.414 4.883 4.470 -0.001 0.000 0.286 221 S C -0.298 174.342 174.600 0.066 0.000 1.080 221 S CA -0.831 57.398 58.200 0.048 0.000 0.953 221 S CB 1.237 64.501 63.200 0.108 0.000 1.313 221 S HN 0.406 nan 8.310 nan 0.000 0.555 222 S N 1.726 117.463 115.700 0.063 0.000 2.500 222 S HA 0.528 4.997 4.470 -0.001 0.000 0.301 222 S C -2.173 172.455 174.600 0.047 0.000 1.092 222 S CA -2.042 56.188 58.200 0.050 0.000 1.030 222 S CB 1.612 64.835 63.200 0.038 0.000 1.031 222 S HN 0.532 nan 8.310 nan 0.000 0.483 223 P HA 0.088 nan 4.420 nan 0.000 0.236 223 P C 0.277 177.596 177.300 0.032 0.000 1.177 223 P CA 0.656 63.774 63.100 0.030 0.000 0.773 223 P CB 0.216 31.933 31.700 0.029 0.000 0.878 224 E N -0.202 120.021 120.200 0.038 0.000 2.465 224 E HA 0.150 4.500 4.350 -0.001 0.000 0.195 224 E C 0.081 176.718 176.600 0.062 0.000 1.028 224 E CA 0.054 56.480 56.400 0.044 0.000 0.899 224 E CB 0.349 30.070 29.700 0.034 0.000 1.032 224 E HN 0.325 nan 8.360 nan 0.000 0.468 225 K N -0.174 120.268 120.400 0.070 0.000 2.397 225 K HA 0.114 4.434 4.320 -0.001 0.000 0.253 225 K C -0.565 176.116 176.600 0.135 0.000 0.932 225 K CA -0.640 55.709 56.287 0.102 0.000 0.795 225 K CB 1.526 34.074 32.500 0.078 0.000 1.159 225 K HN -0.008 nan 8.250 nan 0.000 0.424 226 W N 2.306 123.607 121.300 0.001 0.000 2.364 226 W HA -0.092 4.569 4.660 0.001 0.000 0.281 226 W C 0.516 177.046 176.519 0.017 0.000 1.219 226 W CA 1.251 58.596 57.345 0.001 0.000 1.220 226 W CB 0.497 29.945 29.460 -0.019 0.000 1.127 226 W HN 0.395 nan 8.180 nan 0.000 0.556 227 S N -0.921 114.874 115.700 0.159 0.000 2.423 227 S HA 0.164 4.633 4.470 -0.001 0.000 0.213 227 S C 0.629 175.279 174.600 0.082 0.000 1.131 227 S CA -0.055 58.188 58.200 0.070 0.000 1.155 227 S CB 0.204 63.510 63.200 0.178 0.000 1.202 227 S HN -0.008 nan 8.310 nan 0.000 0.441 228 T N 2.927 117.508 114.554 0.046 0.000 2.751 228 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 228 T C 1.934 176.660 174.700 0.043 0.000 1.045 228 T CA 1.992 64.119 62.100 0.046 0.000 1.142 228 T CB -0.250 68.641 68.868 0.039 0.000 0.851 228 T HN 0.779 nan 8.240 nan 0.000 0.474 229 A N -0.115 122.735 122.820 0.050 0.000 2.123 229 A HA 0.296 4.616 4.320 -0.001 0.000 0.214 229 A C 1.940 179.553 177.584 0.047 0.000 1.152 229 A CA 1.267 53.325 52.037 0.035 0.000 0.728 229 A CB -0.155 18.870 19.000 0.042 0.000 0.814 229 A HN 0.371 nan 8.150 nan 0.000 0.464 230 S N -1.221 114.529 115.700 0.084 0.000 1.646 230 S HA -0.203 4.267 4.470 -0.001 0.000 0.244 230 S C 0.298 174.974 174.600 0.127 0.000 0.878 230 S CA 0.909 59.164 58.200 0.092 0.000 1.313 230 S CB -1.937 61.294 63.200 0.053 0.000 1.591 230 S HN 1.035 nan 8.310 nan 0.000 0.522 231 D N 3.944 124.447 120.400 0.171 0.000 2.370 231 D HA 0.197 4.837 4.640 -0.001 0.000 0.235 231 D C -1.916 174.499 176.300 0.192 0.000 1.228 231 D CA -0.639 53.518 54.000 0.263 0.000 0.884 231 D CB -0.237 40.827 40.800 0.441 0.000 1.201 231 D HN 0.271 nan 8.370 nan 0.000 0.456 232 P HA 0.063 nan 4.420 nan 0.000 0.231 232 P C -1.257 175.716 177.300 -0.545 0.000 1.756 232 P CA -0.053 62.856 63.100 -0.318 0.000 0.990 232 P CB -0.928 30.379 31.700 -0.654 0.000 1.973 233 Y N -0.913 119.526 120.300 0.230 0.000 2.278 233 Y HA 0.097 4.647 4.550 0.000 0.000 0.328 233 Y C 0.603 176.375 175.900 -0.213 0.000 1.166 233 Y CA -0.938 57.204 58.100 0.070 0.000 1.211 233 Y CB 0.901 39.371 38.460 0.016 0.000 1.167 233 Y HN 0.037 nan 8.280 nan 0.000 0.434 234 S N 1.116 116.388 115.700 -0.714 0.000 2.563 234 S HA -0.061 4.409 4.470 -0.001 0.000 0.294 234 S C 0.888 175.172 174.600 -0.528 0.000 1.279 234 S CA -0.090 57.343 58.200 -1.279 0.000 1.069 234 S CB 0.774 62.793 63.200 -1.968 0.000 0.828 234 S HN 0.680 nan 8.310 nan 0.000 0.497 235 D N 2.211 122.389 120.400 -0.370 0.000 2.192 235 D HA -0.215 4.424 4.640 -0.001 0.000 0.189 235 D C 1.330 177.528 176.300 -0.170 0.000 1.007 235 D CA 1.785 55.675 54.000 -0.183 0.000 0.859 235 D CB -0.405 40.340 40.800 -0.091 0.000 0.936 235 D HN 0.685 nan 8.370 nan 0.000 0.447 236 F N 1.983 121.718 119.950 -0.358 0.000 2.026 236 F HA -0.187 4.339 4.527 -0.001 0.000 0.296 236 F C 2.324 177.950 175.800 -0.290 0.000 1.133 236 F CA 1.670 59.482 58.000 -0.313 0.000 1.188 236 F CB -0.691 38.123 39.000 -0.309 0.000 0.968 236 F HN -0.080 nan 8.300 nan 0.000 0.476 237 E N 0.087 119.960 120.200 -0.545 0.000 2.197 237 E HA -0.317 4.032 4.350 -0.001 0.000 0.205 237 E C 2.130 178.435 176.600 -0.491 0.000 1.029 237 E CA 2.048 58.092 56.400 -0.594 0.000 0.828 237 E CB -0.149 29.349 29.700 -0.338 0.000 0.737 237 E HN 0.517 nan 8.360 nan 0.000 0.464 238 K N -0.069 120.114 120.400 -0.362 0.000 1.974 238 K HA -0.116 4.204 4.320 -0.001 0.000 0.211 238 K C 2.398 178.785 176.600 -0.355 0.000 1.039 238 K CA 1.445 57.543 56.287 -0.315 0.000 0.947 238 K CB -0.500 31.842 32.500 -0.262 0.000 0.735 238 K HN 0.090 nan 8.250 nan 0.000 0.441 239 V N -0.309 119.372 119.914 -0.388 0.000 2.278 239 V HA -0.296 3.824 4.120 -0.001 0.000 0.251 239 V C 2.271 178.217 176.094 -0.247 0.000 1.062 239 V CA 2.571 64.642 62.300 -0.382 0.000 1.038 239 V CB -1.447 30.195 31.823 -0.302 0.000 0.646 239 V HN 0.448 nan 8.190 nan 0.000 0.447 240 T N -0.403 113.932 114.554 -0.365 0.000 2.881 240 T HA 0.107 4.456 4.350 -0.001 0.000 0.270 240 T C 1.633 176.136 174.700 -0.329 0.000 1.068 240 T CA 2.479 64.342 62.100 -0.394 0.000 1.131 240 T CB -0.780 67.496 68.868 -0.987 0.000 0.871 240 T HN 1.713 nan 8.240 nan 0.000 0.479 241 G N 0.966 109.553 108.800 -0.356 0.000 2.195 241 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.246 241 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.246 241 G C 0.317 175.014 174.900 -0.337 0.000 0.984 241 G CA 0.101 45.041 45.100 -0.266 0.000 0.633 241 G HN 0.605 nan 8.290 nan 0.000 0.525 242 R N 0.606 120.783 120.500 -0.538 0.000 3.247 242 R HA 0.667 5.006 4.340 -0.001 0.000 0.212 242 R C 0.335 176.005 176.300 -1.050 0.000 1.604 242 R CA 0.520 56.101 56.100 -0.865 0.000 1.279 242 R CB 0.012 29.730 30.300 -0.971 0.000 1.277 242 R HN 0.587 nan 8.270 nan 0.000 0.669 243 I N -0.948 119.305 120.570 -0.529 0.000 3.099 243 I HA 0.159 4.329 4.170 -0.001 0.000 0.308 243 I C -1.315 174.821 176.117 0.032 0.000 1.405 243 I CA -1.050 60.135 61.300 -0.191 0.000 0.953 243 I CB 2.397 40.321 38.000 -0.127 0.000 1.324 243 I HN 0.209 nan 8.210 nan 0.000 0.495 244 D N 4.162 124.670 120.400 0.180 0.000 2.479 244 D HA -0.032 4.607 4.640 -0.001 0.000 0.257 244 D C 0.773 177.145 176.300 0.120 0.000 1.230 244 D CA 0.351 54.471 54.000 0.200 0.000 0.912 244 D CB 0.903 41.878 40.800 0.292 0.000 1.130 244 D HN 0.337 nan 8.370 nan 0.000 0.515 245 K N 3.365 123.828 120.400 0.106 0.000 2.520 245 K HA -0.123 4.197 4.320 -0.001 0.000 0.197 245 K C 1.050 177.687 176.600 0.062 0.000 1.043 245 K CA 0.362 56.686 56.287 0.062 0.000 0.944 245 K CB -0.008 32.530 32.500 0.063 0.000 0.770 245 K HN 0.486 nan 8.250 nan 0.000 0.480 246 N N 0.493 119.258 118.700 0.108 0.000 2.376 246 N HA -0.057 4.682 4.740 -0.001 0.000 0.177 246 N C 0.091 175.634 175.510 0.054 0.000 1.024 246 N CA 0.129 53.234 53.050 0.091 0.000 0.893 246 N CB 0.186 38.758 38.487 0.141 0.000 0.980 246 N HN -0.112 nan 8.380 nan 0.000 0.439 247 V N 2.669 122.600 119.914 0.029 0.000 2.625 247 V HA -0.118 4.002 4.120 -0.001 0.000 0.305 247 V C 0.660 176.723 176.094 -0.051 0.000 1.055 247 V CA 0.185 62.451 62.300 -0.057 0.000 1.209 247 V CB -0.015 31.663 31.823 -0.241 0.000 0.877 247 V HN 0.179 nan 8.190 nan 0.000 0.489 248 S N 7.736 123.415 115.700 -0.035 0.000 2.561 248 S HA -0.005 4.465 4.470 -0.001 0.000 0.294 248 S C -1.207 173.374 174.600 -0.032 0.000 1.294 248 S CA -0.505 57.681 58.200 -0.023 0.000 1.055 248 S CB 0.561 63.751 63.200 -0.016 0.000 0.819 248 S HN 0.680 nan 8.310 nan 0.000 0.503 249 P HA -0.194 nan 4.420 nan 0.000 0.212 249 P C 1.663 178.963 177.300 0.000 0.000 1.178 249 P CA 1.037 64.135 63.100 -0.004 0.000 0.915 249 P CB -0.052 31.658 31.700 0.017 0.000 0.788 250 E N 0.138 120.342 120.200 0.007 0.000 2.448 250 E HA -0.177 4.172 4.350 -0.001 0.000 0.203 250 E C 1.336 177.924 176.600 -0.020 0.000 1.046 250 E CA 1.711 58.111 56.400 0.001 0.000 0.871 250 E CB -0.976 28.710 29.700 -0.023 0.000 0.790 250 E HN 0.230 nan 8.360 nan 0.000 0.545 251 A N 0.795 123.597 122.820 -0.031 0.000 2.303 251 A HA 0.211 4.531 4.320 -0.001 0.000 0.217 251 A C 2.009 179.551 177.584 -0.070 0.000 1.205 251 A CA 0.102 52.112 52.037 -0.046 0.000 0.875 251 A CB -0.069 18.900 19.000 -0.052 0.000 0.910 251 A HN 0.054 nan 8.150 nan 0.000 0.501 252 R N 0.291 120.749 120.500 -0.070 0.000 2.328 252 R HA -0.040 4.299 4.340 -0.001 0.000 0.207 252 R C 0.574 176.783 176.300 -0.152 0.000 1.056 252 R CA 0.404 56.428 56.100 -0.127 0.000 1.016 252 R CB -0.693 29.543 30.300 -0.106 0.000 0.872 252 R HN 0.609 nan 8.270 nan 0.000 0.471 253 H N -0.325 118.640 119.070 -0.175 0.000 2.548 253 H HA 0.160 4.715 4.556 -0.001 0.000 0.331 253 H C -1.925 173.302 175.328 -0.169 0.000 1.093 253 H CA -2.481 53.447 56.048 -0.200 0.000 1.367 253 H CB 1.784 31.523 29.762 -0.037 0.000 1.455 253 H HN -0.150 nan 8.280 nan 0.000 0.519 254 P HA -0.098 nan 4.420 nan 0.000 0.222 254 P C 0.778 178.194 177.300 0.194 0.000 1.142 254 P CA 1.235 64.342 63.100 0.011 0.000 0.788 254 P CB 0.214 31.835 31.700 -0.132 0.000 0.767 255 L N -2.679 118.823 121.223 0.465 0.000 2.959 255 L HA 0.187 4.526 4.340 -0.001 0.000 0.259 255 L C -0.000 176.833 176.870 -0.061 0.000 1.185 255 L CA -0.214 54.687 54.840 0.102 0.000 0.998 255 L CB 0.724 42.812 42.059 0.050 0.000 1.337 255 L HN -0.305 nan 8.230 nan 0.000 0.555 256 V N 1.142 121.032 119.914 -0.041 0.000 2.357 256 V HA 0.495 4.614 4.120 -0.001 0.000 0.284 256 V C 0.701 176.772 176.094 -0.039 0.000 1.018 256 V CA -0.914 61.328 62.300 -0.096 0.000 0.841 256 V CB 1.484 33.230 31.823 -0.128 0.000 0.991 256 V HN 0.266 nan 8.190 nan 0.000 0.437 257 A N 4.228 127.010 122.820 -0.064 0.000 2.587 257 A HA 0.440 4.760 4.320 -0.001 0.000 0.235 257 A C 0.864 178.500 177.584 0.086 0.000 1.044 257 A CA 0.739 52.741 52.037 -0.057 0.000 0.754 257 A CB 0.212 19.035 19.000 -0.296 0.000 0.968 257 A HN 1.594 nan 8.150 nan 0.000 0.509 258 A N 3.077 126.010 122.820 0.188 0.000 3.113 258 A HA 0.553 4.873 4.320 -0.001 0.000 0.307 258 A C -0.079 177.795 177.584 0.484 0.000 1.025 258 A CA -0.513 51.671 52.037 0.245 0.000 1.012 258 A CB -0.488 18.556 19.000 0.072 0.000 1.085 258 A HN 1.046 nan 8.150 nan 0.000 0.519 259 Y N -1.759 118.607 120.300 0.111 0.000 2.496 259 Y HA 0.845 5.394 4.550 -0.001 0.000 0.331 259 Y C -3.104 172.635 175.900 -0.268 0.000 1.140 259 Y CA -3.347 54.695 58.100 -0.096 0.000 1.166 259 Y CB 1.209 39.658 38.460 -0.019 0.000 1.249 259 Y HN 0.078 nan 8.280 nan 0.000 0.479 260 P HA 0.418 nan 4.420 nan 0.000 0.286 260 P C -1.052 176.020 177.300 -0.381 0.000 1.261 260 P CA -0.308 62.508 63.100 -0.474 0.000 0.821 260 P CB 1.495 32.900 31.700 -0.491 0.000 1.013 261 I N 1.993 122.361 120.570 -0.336 0.000 2.529 261 I HA 0.324 4.494 4.170 -0.001 0.000 0.284 261 I C -0.829 175.174 176.117 -0.190 0.000 1.088 261 I CA -0.876 60.281 61.300 -0.238 0.000 1.062 261 I CB 2.065 39.865 38.000 -0.333 0.000 1.218 261 I HN 0.061 nan 8.210 nan 0.000 0.442 262 V N 7.207 127.021 119.914 -0.167 0.000 2.680 262 V HA 0.670 4.790 4.120 -0.001 0.000 0.309 262 V C -1.155 174.910 176.094 -0.048 0.000 1.052 262 V CA -0.058 62.111 62.300 -0.219 0.000 0.908 262 V CB 2.018 33.600 31.823 -0.401 0.000 1.001 262 V HN 0.887 nan 8.190 nan 0.000 0.431 263 H N 3.357 122.384 119.070 -0.072 0.000 2.946 263 H HA 0.816 5.371 4.556 -0.001 0.000 0.365 263 H C -1.582 173.730 175.328 -0.027 0.000 1.197 263 H CA -1.064 54.965 56.048 -0.032 0.000 1.131 263 H CB 1.775 31.508 29.762 -0.049 0.000 1.849 263 H HN 0.447 nan 8.280 nan 0.000 0.555 264 V N 1.763 121.787 119.914 0.183 0.000 2.427 264 V HA 0.240 4.360 4.120 -0.001 0.000 0.286 264 V C -0.331 175.833 176.094 0.117 0.000 1.034 264 V CA -0.525 61.789 62.300 0.022 0.000 0.893 264 V CB 1.155 32.941 31.823 -0.062 0.000 0.982 264 V HN 0.887 nan 8.190 nan 0.000 0.452 265 D N 4.443 124.852 120.400 0.015 0.000 2.217 265 D HA 0.430 5.069 4.640 -0.001 0.000 0.243 265 D C -0.565 175.746 176.300 0.019 0.000 1.054 265 D CA -0.493 53.559 54.000 0.087 0.000 0.838 265 D CB 1.765 42.659 40.800 0.156 0.000 1.162 265 D HN 0.531 nan 8.370 nan 0.000 0.472 266 M N 4.244 123.859 119.600 0.025 0.000 2.043 266 M HA 0.242 4.721 4.480 -0.001 0.000 0.322 266 M C 0.458 176.767 176.300 0.015 0.000 0.962 266 M CA -0.354 54.946 55.300 -0.001 0.000 0.927 266 M CB 0.960 33.554 32.600 -0.010 0.000 1.466 266 M HN 0.369 nan 8.290 nan 0.000 0.412 267 E N 2.620 122.827 120.200 0.012 0.000 2.047 267 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 267 E C -0.414 176.188 176.600 0.004 0.000 0.987 267 E CA 1.055 57.462 56.400 0.013 0.000 0.799 267 E CB 0.137 29.840 29.700 0.005 0.000 0.752 267 E HN 0.824 nan 8.360 nan 0.000 0.449 268 N N -0.335 118.361 118.700 -0.007 0.000 2.504 268 N HA 0.297 5.037 4.740 -0.001 0.000 0.268 268 N C -0.890 174.605 175.510 -0.025 0.000 1.184 268 N CA -0.728 52.315 53.050 -0.012 0.000 0.875 268 N CB 0.943 39.423 38.487 -0.013 0.000 1.630 268 N HN 0.027 nan 8.380 nan 0.000 0.486 269 I N -2.025 118.522 120.570 -0.038 0.000 3.100 269 I HA 0.740 4.910 4.170 -0.001 0.000 0.312 269 I C -0.773 175.299 176.117 -0.075 0.000 1.063 269 I CA -1.348 59.919 61.300 -0.056 0.000 1.031 269 I CB 2.053 40.010 38.000 -0.072 0.000 1.243 269 I HN 0.634 nan 8.210 nan 0.000 0.483 270 I N 3.298 123.819 120.570 -0.082 0.000 2.560 270 I HA 0.368 4.537 4.170 -0.001 0.000 0.283 270 I C -1.638 174.424 176.117 -0.091 0.000 1.115 270 I CA -0.417 60.830 61.300 -0.088 0.000 1.066 270 I CB 1.254 39.222 38.000 -0.053 0.000 1.221 270 I HN 0.565 nan 8.210 nan 0.000 0.450 271 L N 7.035 128.173 121.223 -0.142 0.000 2.292 271 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 271 L C 0.042 176.900 176.870 -0.021 0.000 1.065 271 L CA -0.211 54.576 54.840 -0.088 0.000 0.806 271 L CB 1.634 43.574 42.059 -0.197 0.000 1.175 271 L HN 0.688 nan 8.230 nan 0.000 0.431 272 S N 1.140 116.858 115.700 0.030 0.000 2.579 272 S HA 0.465 4.934 4.470 -0.001 0.000 0.272 272 S C -1.009 173.604 174.600 0.021 0.000 1.141 272 S CA -1.245 56.967 58.200 0.020 0.000 0.843 272 S CB 1.794 64.995 63.200 0.001 0.000 1.122 272 S HN 0.591 nan 8.310 nan 0.000 0.468 273 K N 1.504 121.900 120.400 -0.007 0.000 2.383 273 K HA 0.193 4.513 4.320 -0.001 0.000 0.286 273 K C -0.099 176.493 176.600 -0.013 0.000 1.051 273 K CA -0.533 55.737 56.287 -0.029 0.000 0.974 273 K CB 0.232 32.706 32.500 -0.043 0.000 0.968 273 K HN 0.542 nan 8.250 nan 0.000 0.475 274 N N 3.395 122.091 118.700 -0.007 0.000 2.359 274 N HA -0.127 4.613 4.740 -0.001 0.000 0.261 274 N C -0.139 175.367 175.510 -0.006 0.000 1.267 274 N CA 0.460 53.510 53.050 -0.000 0.000 0.864 274 N CB 0.526 39.016 38.487 0.005 0.000 1.063 274 N HN 0.861 nan 8.380 nan 0.000 0.474 284 S N 0.645 116.344 115.700 -0.001 0.000 2.411 284 S HA 0.434 4.903 4.470 -0.001 0.000 0.294 284 S C 0.640 175.240 174.600 -0.000 0.000 1.115 284 S CA 0.186 58.385 58.200 -0.001 0.000 1.071 284 S CB 0.900 64.098 63.200 -0.003 0.000 0.967 284 S HN 0.200 nan 8.310 nan 0.000 0.488 285 Q N 2.097 121.898 119.800 0.001 0.000 2.427 285 Q HA 0.064 4.404 4.340 -0.001 0.000 0.249 285 Q C 1.324 177.326 176.000 0.003 0.000 0.783 285 Q CA 0.463 56.266 55.803 0.001 0.000 0.978 285 Q CB 0.386 29.124 28.738 0.001 0.000 1.273 285 Q HN 0.813 nan 8.270 nan 0.000 0.524 286 T N -1.732 112.827 114.554 0.007 0.000 3.054 286 T HA 0.205 4.555 4.350 -0.001 0.000 0.255 286 T C 1.099 175.810 174.700 0.018 0.000 1.035 286 T CA -0.388 61.719 62.100 0.013 0.000 0.941 286 T CB 0.230 69.107 68.868 0.016 0.000 1.026 286 T HN -0.068 nan 8.240 nan 0.000 0.533 287 R N 2.819 123.327 120.500 0.013 0.000 2.423 287 R HA 0.190 4.529 4.340 -0.001 0.000 0.248 287 R C 0.467 176.775 176.300 0.014 0.000 1.019 287 R CA 0.107 56.217 56.100 0.017 0.000 1.119 287 R CB -1.035 29.269 30.300 0.007 0.000 1.176 287 R HN 0.682 nan 8.270 nan 0.000 0.526 288 T N -1.800 112.759 114.554 0.008 0.000 2.848 288 T HA 0.629 4.979 4.350 -0.001 0.000 0.285 288 T C 0.313 174.998 174.700 -0.025 0.000 0.995 288 T CA -0.980 61.116 62.100 -0.008 0.000 0.970 288 T CB 1.732 70.591 68.868 -0.013 0.000 0.976 288 T HN 0.215 nan 8.240 nan 0.000 0.441 289 I N 0.130 120.657 120.570 -0.072 0.000 2.392 289 I HA 0.780 4.950 4.170 -0.001 0.000 0.295 289 I C -0.184 175.847 176.117 -0.144 0.000 0.985 289 I CA -0.636 60.587 61.300 -0.128 0.000 1.221 289 I CB 1.881 39.689 38.000 -0.321 0.000 1.366 289 I HN 0.654 nan 8.210 nan 0.000 0.467 290 S N 5.566 121.210 115.700 -0.093 0.000 2.652 290 S HA 0.431 4.900 4.470 -0.001 0.000 0.252 290 S C -0.638 173.935 174.600 -0.046 0.000 1.219 290 S CA -0.788 57.367 58.200 -0.075 0.000 1.151 290 S CB 0.271 63.445 63.200 -0.044 0.000 1.080 290 S HN 0.598 nan 8.310 nan 0.000 0.481 291 K N 2.789 123.156 120.400 -0.055 0.000 2.166 291 K HA 0.508 4.827 4.320 -0.001 0.000 0.245 291 K C -0.191 176.411 176.600 0.003 0.000 0.967 291 K CA -0.816 55.472 56.287 0.002 0.000 0.863 291 K CB 0.773 33.302 32.500 0.050 0.000 1.107 291 K HN 0.526 nan 8.250 nan 0.000 0.436 292 N N 0.015 118.730 118.700 0.025 0.000 2.413 292 N HA 0.369 5.108 4.740 -0.001 0.000 0.266 292 N C -0.507 175.022 175.510 0.033 0.000 1.238 292 N CA -0.156 52.906 53.050 0.021 0.000 0.972 292 N CB 0.716 39.217 38.487 0.023 0.000 1.210 292 N HN 0.598 nan 8.380 nan 0.000 0.547 293 T N -3.710 110.860 114.554 0.027 0.000 2.883 293 T HA 0.660 5.009 4.350 -0.001 0.000 0.301 293 T C -1.097 173.621 174.700 0.030 0.000 1.158 293 T CA -0.924 61.195 62.100 0.031 0.000 1.007 293 T CB 1.129 70.009 68.868 0.020 0.000 1.186 293 T HN 0.168 nan 8.240 nan 0.000 0.499 294 S N 1.603 117.321 115.700 0.030 0.000 2.669 294 S HA 0.613 5.083 4.470 -0.001 0.000 0.315 294 S C -0.183 174.429 174.600 0.019 0.000 1.106 294 S CA -0.714 57.502 58.200 0.026 0.000 1.107 294 S CB 1.084 64.295 63.200 0.019 0.000 0.990 294 S HN 0.854 nan 8.310 nan 0.000 0.471 295 T N 2.609 117.182 114.554 0.031 0.000 2.934 295 T HA 0.775 5.125 4.350 -0.001 0.000 0.283 295 T C -0.178 174.521 174.700 -0.002 0.000 1.005 295 T CA -0.823 61.289 62.100 0.021 0.000 1.041 295 T CB 1.266 70.167 68.868 0.055 0.000 1.042 295 T HN 0.649 nan 8.240 nan 0.000 0.505 296 S N 0.766 116.423 115.700 -0.070 0.000 2.586 296 S HA 0.418 4.888 4.470 -0.001 0.000 0.296 296 S C -0.761 173.688 174.600 -0.251 0.000 1.120 296 S CA -1.149 56.967 58.200 -0.140 0.000 0.927 296 S CB 0.915 64.067 63.200 -0.079 0.000 1.114 296 S HN 0.692 nan 8.310 nan 0.000 0.453 297 R N 1.124 121.349 120.500 -0.459 0.000 2.740 297 R HA 0.337 4.677 4.340 -0.001 0.000 0.263 297 R C 0.871 177.060 176.300 -0.185 0.000 0.997 297 R CA 1.363 57.210 56.100 -0.423 0.000 1.108 297 R CB 0.256 30.312 30.300 -0.407 0.000 0.969 297 R HN 0.924 nan 8.270 nan 0.000 0.431 298 T N -1.701 112.791 114.554 -0.103 0.000 2.724 298 T HA 0.311 4.660 4.350 -0.001 0.000 0.274 298 T C -0.442 174.300 174.700 0.069 0.000 0.984 298 T CA -0.609 61.476 62.100 -0.025 0.000 1.024 298 T CB 1.606 70.466 68.868 -0.013 0.000 1.320 298 T HN 0.781 nan 8.240 nan 0.000 0.555 299 H N -0.029 119.007 119.070 -0.057 0.000 3.757 299 H HA 0.262 4.817 4.556 -0.001 0.000 0.214 299 H C -0.025 175.328 175.328 0.041 0.000 1.275 299 H CA 0.285 56.305 56.048 -0.046 0.000 1.205 299 H CB -0.601 29.067 29.762 -0.157 0.000 2.906 299 H HN 1.082 nan 8.280 nan 0.000 0.550 300 T N -1.300 113.250 114.554 -0.006 0.000 2.723 300 T HA -0.004 4.346 4.350 -0.001 0.000 0.260 300 T C 0.848 175.563 174.700 0.026 0.000 1.019 300 T CA 1.010 63.117 62.100 0.010 0.000 1.155 300 T CB 0.890 69.760 68.868 0.003 0.000 1.024 300 T HN 0.360 nan 8.240 nan 0.000 0.491 301 S N 2.220 117.970 115.700 0.083 0.000 2.561 301 S HA 0.403 4.873 4.470 -0.001 0.000 0.282 301 S C 0.238 174.856 174.600 0.030 0.000 1.123 301 S CA -0.928 57.337 58.200 0.108 0.000 1.011 301 S CB 0.757 64.066 63.200 0.181 0.000 1.244 301 S HN 0.864 nan 8.310 nan 0.000 0.503 302 E N 0.103 120.312 120.200 0.014 0.000 2.322 302 E HA 0.374 4.723 4.350 -0.001 0.000 0.257 302 E C 0.219 176.840 176.600 0.035 0.000 1.155 302 E CA -0.688 55.717 56.400 0.007 0.000 0.936 302 E CB 0.909 30.616 29.700 0.012 0.000 1.130 302 E HN 0.485 nan 8.360 nan 0.000 0.465 303 V N -1.729 118.189 119.914 0.006 0.000 3.894 303 V HA 0.060 4.179 4.120 -0.001 0.000 0.268 303 V C 1.118 177.307 176.094 0.159 0.000 0.956 303 V CA 0.180 62.491 62.300 0.018 0.000 0.843 303 V CB -0.076 31.686 31.823 -0.101 0.000 1.198 303 V HN 0.733 nan 8.190 nan 0.000 0.393 304 H N 0.411 119.474 119.070 -0.012 0.000 2.287 304 H HA 0.411 4.967 4.556 -0.001 0.000 0.309 304 H C 1.294 176.625 175.328 0.005 0.000 1.059 304 H CA 0.569 56.617 56.048 0.000 0.000 1.357 304 H CB 0.218 29.979 29.762 -0.002 0.000 1.409 304 H HN 0.919 nan 8.280 nan 0.000 0.515 305 G N 0.149 109.027 108.800 0.131 0.000 3.643 305 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.232 305 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.232 305 G C -0.316 174.612 174.900 0.045 0.000 3.381 305 G CA 0.061 45.206 45.100 0.075 0.000 0.783 305 G HN 0.544 nan 8.290 nan 0.000 0.357 306 N N -1.366 117.335 118.700 0.001 0.000 1.863 306 N HA 0.121 4.860 4.740 -0.001 0.000 0.241 306 N C 0.819 176.297 175.510 -0.053 0.000 1.395 306 N CA 0.480 53.523 53.050 -0.012 0.000 0.765 306 N CB 0.012 38.499 38.487 -0.000 0.000 1.120 306 N HN 0.930 nan 8.380 nan 0.000 0.510 307 A N 2.120 124.884 122.820 -0.093 0.000 2.526 307 A HA 0.090 4.409 4.320 -0.001 0.000 0.267 307 A C 0.271 177.775 177.584 -0.133 0.000 1.095 307 A CA 0.174 52.139 52.037 -0.121 0.000 0.775 307 A CB -0.563 18.344 19.000 -0.156 0.000 1.036 307 A HN 0.285 nan 8.150 nan 0.000 0.510 308 E N 1.662 121.808 120.200 -0.089 0.000 2.406 308 E HA 0.176 4.526 4.350 -0.001 0.000 0.247 308 E C 0.118 176.661 176.600 -0.096 0.000 1.160 308 E CA 0.046 56.403 56.400 -0.072 0.000 0.950 308 E CB -0.094 29.585 29.700 -0.036 0.000 0.993 308 E HN 0.557 nan 8.360 nan 0.000 0.472 309 V N 1.563 121.375 119.914 -0.170 0.000 2.483 309 V HA 0.237 4.356 4.120 -0.001 0.000 0.295 309 V C 0.492 176.518 176.094 -0.114 0.000 1.035 309 V CA -1.230 60.941 62.300 -0.215 0.000 0.896 309 V CB 1.234 32.653 31.823 -0.673 0.000 0.986 309 V HN 0.630 nan 8.190 nan 0.000 0.447 310 H N 3.678 122.692 119.070 -0.094 0.000 3.073 310 H HA 0.145 4.700 4.556 -0.001 0.000 0.340 310 H C 1.361 176.695 175.328 0.011 0.000 1.054 310 H CA 0.270 56.301 56.048 -0.028 0.000 1.372 310 H CB 0.526 30.280 29.762 -0.015 0.000 1.314 310 H HN 0.955 nan 8.280 nan 0.000 0.603 311 A N 2.929 125.788 122.820 0.066 0.000 2.042 311 A HA -0.198 4.121 4.320 -0.001 0.000 0.222 311 A C 2.100 179.687 177.584 0.005 0.000 1.167 311 A CA 1.677 53.749 52.037 0.058 0.000 0.649 311 A CB -0.806 18.249 19.000 0.092 0.000 0.809 311 A HN 0.720 nan 8.150 nan 0.000 0.457 312 S N -1.161 114.524 115.700 -0.026 0.000 2.881 312 S HA 0.101 4.570 4.470 -0.001 0.000 0.228 312 S C 0.833 175.316 174.600 -0.195 0.000 0.965 312 S CA 0.204 58.387 58.200 -0.030 0.000 0.998 312 S CB -0.561 62.735 63.200 0.161 0.000 0.795 312 S HN 0.612 nan 8.310 nan 0.000 0.518 313 F N 0.594 120.243 119.950 -0.502 0.000 2.446 313 F HA 0.338 4.864 4.527 -0.001 0.000 0.292 313 F C 0.443 175.929 175.800 -0.522 0.000 1.096 313 F CA -0.032 57.588 58.000 -0.633 0.000 1.438 313 F CB 0.138 38.604 39.000 -0.891 0.000 1.107 313 F HN 0.166 nan 8.300 nan 0.000 0.546 314 F N 1.423 121.254 119.950 -0.198 0.000 2.898 314 F HA 0.243 4.770 4.527 -0.001 0.000 0.290 314 F C 0.273 175.973 175.800 -0.166 0.000 1.195 314 F CA -0.821 57.032 58.000 -0.246 0.000 1.387 314 F CB -0.908 38.032 39.000 -0.100 0.000 0.976 314 F HN -0.155 nan 8.300 nan 0.000 0.510 315 D N -0.328 120.037 120.400 -0.058 0.000 2.569 315 D HA 0.391 5.031 4.640 -0.001 0.000 0.266 315 D C 0.309 176.573 176.300 -0.059 0.000 1.164 315 D CA -0.470 53.513 54.000 -0.029 0.000 1.071 315 D CB 1.943 42.732 40.800 -0.019 0.000 1.183 315 D HN -0.106 nan 8.370 nan 0.000 0.613 316 I N 0.945 121.494 120.570 -0.035 0.000 2.363 316 I HA 0.170 4.340 4.170 -0.001 0.000 0.292 316 I C 1.515 177.610 176.117 -0.037 0.000 1.075 316 I CA 0.264 61.542 61.300 -0.037 0.000 1.333 316 I CB 0.439 38.427 38.000 -0.021 0.000 1.415 316 I HN 0.699 nan 8.210 nan 0.000 0.502 317 G N 4.737 113.507 108.800 -0.050 0.000 2.480 317 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.246 317 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.246 317 G C 0.814 175.691 174.900 -0.037 0.000 1.073 317 G CA 0.113 45.191 45.100 -0.037 0.000 0.643 317 G HN 0.900 nan 8.290 nan 0.000 0.525 318 G N -0.556 108.221 108.800 -0.039 0.000 2.346 318 G HA2 0.521 4.480 3.960 -0.001 0.000 0.275 318 G HA3 0.521 4.480 3.960 -0.001 0.000 0.275 318 G C 1.077 175.948 174.900 -0.050 0.000 1.190 318 G CA 1.161 46.249 45.100 -0.020 0.000 1.015 318 G HN 1.477 nan 8.290 nan 0.000 0.441 319 S N 0.273 115.986 115.700 0.021 0.000 2.723 319 S HA -0.241 4.228 4.470 -0.001 0.000 0.261 319 S C 1.150 175.755 174.600 0.007 0.000 1.294 319 S CA 1.058 59.301 58.200 0.073 0.000 1.467 319 S CB -1.199 62.051 63.200 0.083 0.000 1.849 319 S HN 0.806 nan 8.310 nan 0.000 0.672 320 V N 3.526 123.352 119.914 -0.146 0.000 2.070 320 V HA 0.082 4.201 4.120 -0.001 0.000 0.239 320 V C 1.503 177.546 176.094 -0.084 0.000 1.472 320 V CA 0.806 62.972 62.300 -0.224 0.000 1.453 320 V CB -0.226 31.452 31.823 -0.242 0.000 1.503 320 V HN 0.740 nan 8.190 nan 0.000 0.501 321 S N 2.109 117.802 115.700 -0.011 0.000 2.595 321 S HA 0.072 4.541 4.470 -0.001 0.000 0.235 321 S C 1.534 176.100 174.600 -0.056 0.000 0.974 321 S CA 0.366 58.563 58.200 -0.005 0.000 0.942 321 S CB -0.329 62.886 63.200 0.026 0.000 0.766 321 S HN 1.686 nan 8.310 nan 0.000 0.536 322 A N -0.025 122.741 122.820 -0.089 0.000 2.832 322 A HA 0.039 4.358 4.320 -0.001 0.000 0.280 322 A C 1.816 179.203 177.584 -0.328 0.000 1.464 322 A CA 1.194 53.139 52.037 -0.154 0.000 0.804 322 A CB -2.181 16.751 19.000 -0.114 0.000 1.020 322 A HN 2.117 nan 8.150 nan 0.000 0.563 323 G N -2.428 106.217 108.800 -0.259 0.000 3.909 323 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.218 323 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.218 323 G C 0.155 174.856 174.900 -0.333 0.000 1.404 323 G CA 0.767 45.628 45.100 -0.398 0.000 0.905 323 G HN 2.253 nan 8.290 nan 0.000 0.589 324 F N 0.806 120.710 119.950 -0.078 0.000 2.591 324 F HA 0.884 5.410 4.527 -0.001 0.000 0.309 324 F C 0.009 175.774 175.800 -0.058 0.000 1.098 324 F CA -0.938 56.945 58.000 -0.195 0.000 0.937 324 F CB 1.341 39.975 39.000 -0.609 0.000 1.250 324 F HN 0.870 nan 8.300 nan 0.000 0.447 325 S N 0.470 116.292 115.700 0.204 0.000 2.911 325 S HA 0.558 5.027 4.470 -0.001 0.000 0.319 325 S C -1.272 173.432 174.600 0.174 0.000 1.154 325 S CA -1.210 57.103 58.200 0.189 0.000 0.857 325 S CB 1.080 64.344 63.200 0.107 0.000 1.279 325 S HN 0.606 nan 8.310 nan 0.000 0.593 326 N N 1.679 120.463 118.700 0.139 0.000 2.420 326 N HA 0.471 5.211 4.740 -0.001 0.000 0.262 326 N C -0.830 174.739 175.510 0.098 0.000 1.144 326 N CA 0.334 53.460 53.050 0.127 0.000 0.952 326 N CB 0.963 39.517 38.487 0.111 0.000 1.081 326 N HN 0.653 nan 8.380 nan 0.000 0.480 327 S N 2.366 118.126 115.700 0.101 0.000 2.799 327 S HA 0.037 4.506 4.470 -0.001 0.000 0.303 327 S C -1.844 172.807 174.600 0.086 0.000 0.835 327 S CA -0.876 57.373 58.200 0.081 0.000 0.783 327 S CB 0.126 63.367 63.200 0.067 0.000 0.985 327 S HN 0.444 nan 8.310 nan 0.000 0.507 328 N N 2.569 121.320 118.700 0.085 0.000 2.444 328 N HA 0.395 5.134 4.740 -0.001 0.000 0.271 328 N C -0.897 174.657 175.510 0.072 0.000 1.069 328 N CA -0.104 52.997 53.050 0.086 0.000 0.965 328 N CB 1.678 40.230 38.487 0.109 0.000 1.092 328 N HN 0.476 nan 8.380 nan 0.000 0.476 329 S N 0.998 116.728 115.700 0.050 0.000 2.721 329 S HA 0.282 4.752 4.470 -0.001 0.000 0.264 329 S C -0.255 174.340 174.600 -0.007 0.000 1.161 329 S CA -0.768 57.451 58.200 0.031 0.000 1.113 329 S CB -0.016 63.200 63.200 0.027 0.000 1.079 329 S HN 0.521 nan 8.310 nan 0.000 0.479 330 S N 3.309 119.003 115.700 -0.011 0.000 2.681 330 S HA 0.809 5.279 4.470 -0.001 0.000 0.270 330 S C -0.172 174.406 174.600 -0.037 0.000 1.209 330 S CA -0.481 57.677 58.200 -0.070 0.000 0.988 330 S CB 1.322 64.503 63.200 -0.031 0.000 1.006 330 S HN 0.612 nan 8.310 nan 0.000 0.558 331 T N 0.838 115.363 114.554 -0.048 0.000 3.071 331 T HA 0.540 4.889 4.350 -0.001 0.000 0.311 331 T C -0.459 174.231 174.700 -0.018 0.000 1.042 331 T CA -0.670 61.415 62.100 -0.025 0.000 1.028 331 T CB 1.235 70.088 68.868 -0.024 0.000 1.068 331 T HN 1.008 nan 8.240 nan 0.000 0.451 332 V N 0.504 120.414 119.914 -0.005 0.000 2.975 332 V HA 1.070 5.189 4.120 -0.001 0.000 0.318 332 V C -0.345 175.752 176.094 0.005 0.000 1.077 332 V CA -1.101 61.200 62.300 0.003 0.000 1.000 332 V CB 1.460 33.287 31.823 0.007 0.000 1.066 332 V HN 1.126 nan 8.190 nan 0.000 0.452 333 A N 3.313 126.141 122.820 0.014 0.000 2.422 333 A HA 0.844 5.163 4.320 -0.001 0.000 0.302 333 A C -0.771 176.842 177.584 0.048 0.000 1.041 333 A CA -0.758 51.292 52.037 0.021 0.000 0.708 333 A CB 1.243 20.247 19.000 0.006 0.000 1.257 333 A HN 0.909 nan 8.150 nan 0.000 0.414 334 I N 2.058 122.675 120.570 0.078 0.000 2.342 334 I HA 0.139 4.308 4.170 -0.001 0.000 0.291 334 I C 0.248 176.468 176.117 0.172 0.000 1.010 334 I CA -0.562 60.809 61.300 0.119 0.000 1.308 334 I CB 1.199 39.301 38.000 0.170 0.000 1.400 334 I HN 0.690 nan 8.210 nan 0.000 0.488 335 D N 7.024 127.520 120.400 0.160 0.000 2.554 335 D HA -0.171 4.468 4.640 -0.001 0.000 0.251 335 D C 1.280 177.742 176.300 0.269 0.000 1.213 335 D CA 0.357 54.476 54.000 0.198 0.000 0.900 335 D CB 0.619 41.494 40.800 0.126 0.000 1.135 335 D HN 0.609 nan 8.370 nan 0.000 0.522 336 H N 1.808 120.952 119.070 0.124 0.000 2.551 336 H HA 0.087 4.642 4.556 -0.001 0.000 0.266 336 H C 0.367 175.803 175.328 0.180 0.000 0.977 336 H CA -0.349 55.787 56.048 0.147 0.000 1.163 336 H CB -0.105 29.712 29.762 0.092 0.000 1.381 336 H HN 0.058 nan 8.280 nan 0.000 0.581 337 S N 0.451 115.994 115.700 -0.262 0.000 2.618 337 S HA 0.286 4.756 4.470 -0.001 0.000 0.254 337 S C 0.834 175.421 174.600 -0.022 0.000 1.284 337 S CA -0.538 57.525 58.200 -0.228 0.000 0.975 337 S CB 0.568 63.698 63.200 -0.117 0.000 1.022 337 S HN 0.216 nan 8.310 nan 0.000 0.571 338 L N 0.199 121.435 121.223 0.022 0.000 2.387 338 L HA 0.474 4.813 4.340 -0.001 0.000 0.266 338 L C 1.135 178.053 176.870 0.080 0.000 1.059 338 L CA -0.207 54.673 54.840 0.067 0.000 0.801 338 L CB 1.420 43.529 42.059 0.085 0.000 1.223 338 L HN 0.654 nan 8.230 nan 0.000 0.456 339 S N -0.345 115.404 115.700 0.082 0.000 2.769 339 S HA 0.411 4.880 4.470 -0.001 0.000 0.258 339 S C 0.371 175.000 174.600 0.049 0.000 1.080 339 S CA -0.271 57.965 58.200 0.061 0.000 0.943 339 S CB 0.461 63.700 63.200 0.065 0.000 0.893 339 S HN 0.430 nan 8.310 nan 0.000 0.490 340 L N -0.106 121.153 121.223 0.061 0.000 2.606 340 L HA 0.757 5.096 4.340 -0.001 0.000 0.255 340 L C 1.412 178.314 176.870 0.053 0.000 1.501 340 L CA -0.454 54.416 54.840 0.049 0.000 1.593 340 L CB 0.162 42.253 42.059 0.053 0.000 2.049 340 L HN 0.188 nan 8.230 nan 0.000 0.576 341 A N 0.030 122.877 122.820 0.045 0.000 3.470 341 A HA 0.212 4.531 4.320 -0.001 0.000 0.174 341 A C 1.311 178.918 177.584 0.038 0.000 1.652 341 A CA 0.755 52.818 52.037 0.043 0.000 0.777 341 A CB -1.441 17.579 19.000 0.033 0.000 1.128 341 A HN 0.762 nan 8.150 nan 0.000 0.452 342 G N 0.790 109.606 108.800 0.026 0.000 3.374 342 G HA2 0.345 4.304 3.960 -0.001 0.000 0.252 342 G HA3 0.345 4.304 3.960 -0.001 0.000 0.252 342 G C 0.302 175.211 174.900 0.016 0.000 1.326 342 G CA 0.338 45.444 45.100 0.010 0.000 1.133 342 G HN 0.790 nan 8.290 nan 0.000 0.528 343 E N -0.240 119.981 120.200 0.035 0.000 2.492 343 E HA 0.149 4.498 4.350 -0.001 0.000 0.266 343 E C 0.023 176.650 176.600 0.044 0.000 1.047 343 E CA -0.122 56.314 56.400 0.061 0.000 0.968 343 E CB 0.716 30.475 29.700 0.098 0.000 0.960 343 E HN 0.233 nan 8.360 nan 0.000 0.452 344 R N 1.229 121.771 120.500 0.071 0.000 2.560 344 R HA 0.136 4.475 4.340 -0.001 0.000 0.267 344 R C -1.573 174.775 176.300 0.080 0.000 1.150 344 R CA -0.058 56.073 56.100 0.051 0.000 0.997 344 R CB 1.550 31.869 30.300 0.031 0.000 1.250 344 R HN 0.747 nan 8.270 nan 0.000 0.433 345 T N 4.378 118.960 114.554 0.047 0.000 1.247 345 T HA -0.133 4.217 4.350 -0.001 0.000 0.692 345 T C 0.947 175.777 174.700 0.215 0.000 0.971 345 T CA 0.969 63.100 62.100 0.053 0.000 3.665 345 T CB -0.394 68.519 68.868 0.076 0.000 2.085 345 T HN 0.649 nan 8.240 nan 0.000 0.386 346 W N 1.839 123.238 121.300 0.166 0.000 2.276 346 W HA -0.249 4.411 4.660 -0.000 0.000 0.307 346 W C 2.391 179.066 176.519 0.260 0.000 1.240 346 W CA 1.197 58.686 57.345 0.239 0.000 1.249 346 W CB -1.661 27.991 29.460 0.321 0.000 1.140 346 W HN 0.994 nan 8.180 nan 0.000 0.519 347 A N 0.649 123.753 122.820 0.473 0.000 1.862 347 A HA -0.311 4.008 4.320 -0.001 0.000 0.217 347 A C 1.896 179.595 177.584 0.191 0.000 1.251 347 A CA 2.521 54.732 52.037 0.290 0.000 0.673 347 A CB -1.291 17.869 19.000 0.267 0.000 0.843 347 A HN 0.413 nan 8.150 nan 0.000 0.458 348 E N -1.150 119.148 120.200 0.162 0.000 2.219 348 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 348 E C 2.079 178.746 176.600 0.112 0.000 0.998 348 E CA 1.563 58.030 56.400 0.112 0.000 0.818 348 E CB -0.467 29.290 29.700 0.094 0.000 0.741 348 E HN 0.712 nan 8.360 nan 0.000 0.477 349 T N 0.788 115.439 114.554 0.161 0.000 2.674 349 T HA -0.146 4.203 4.350 -0.001 0.000 0.265 349 T C 1.904 176.672 174.700 0.113 0.000 1.039 349 T CA 1.281 63.472 62.100 0.153 0.000 1.150 349 T CB -0.071 68.936 68.868 0.232 0.000 0.864 349 T HN 0.136 nan 8.240 nan 0.000 0.427 350 M N -0.200 119.473 119.600 0.122 0.000 2.276 350 M HA 0.254 4.733 4.480 -0.001 0.000 0.262 350 M C 1.430 177.742 176.300 0.020 0.000 1.098 350 M CA 1.060 56.395 55.300 0.057 0.000 1.167 350 M CB 0.382 33.004 32.600 0.037 0.000 1.337 350 M HN 0.471 nan 8.290 nan 0.000 0.446 351 G N 1.802 110.612 108.800 0.016 0.000 2.618 351 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.180 351 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.180 351 G C -0.685 174.187 174.900 -0.045 0.000 1.092 351 G CA -0.697 44.401 45.100 -0.004 0.000 0.856 351 G HN 0.261 nan 8.290 nan 0.000 0.496 352 L N 0.935 122.125 121.223 -0.054 0.000 2.282 352 L HA 0.533 4.873 4.340 -0.001 0.000 0.288 352 L C -0.153 176.649 176.870 -0.114 0.000 1.033 352 L CA -1.009 53.777 54.840 -0.091 0.000 0.807 352 L CB 1.243 43.175 42.059 -0.212 0.000 1.209 352 L HN 0.177 nan 8.230 nan 0.000 0.423 353 N N 1.000 119.529 118.700 -0.286 0.000 2.335 353 N HA 0.278 5.018 4.740 -0.001 0.000 0.304 353 N C 0.815 175.899 175.510 -0.711 0.000 1.135 353 N CA -0.488 52.249 53.050 -0.522 0.000 0.817 353 N CB 1.977 40.303 38.487 -0.268 0.000 1.294 353 N HN 0.478 nan 8.380 nan 0.000 0.497 354 T N 1.381 115.368 114.554 -0.945 0.000 2.719 354 T HA -0.290 4.060 4.350 -0.001 0.000 0.254 354 T C 1.124 175.687 174.700 -0.229 0.000 1.106 354 T CA 2.353 64.117 62.100 -0.560 0.000 1.146 354 T CB -0.302 68.404 68.868 -0.269 0.000 0.839 354 T HN 0.730 nan 8.240 nan 0.000 0.473 355 A N 2.012 124.724 122.820 -0.180 0.000 3.105 355 A HA 0.348 4.667 4.320 -0.001 0.000 0.272 355 A C -0.029 177.509 177.584 -0.077 0.000 1.466 355 A CA -0.348 51.635 52.037 -0.090 0.000 1.101 355 A CB 0.009 18.966 19.000 -0.071 0.000 1.065 355 A HN 0.348 nan 8.150 nan 0.000 0.643 356 D N -0.037 120.319 120.400 -0.073 0.000 2.547 356 D HA 0.522 5.161 4.640 -0.001 0.000 0.231 356 D C -0.533 175.767 176.300 0.000 0.000 1.099 356 D CA 0.053 54.024 54.000 -0.048 0.000 0.901 356 D CB 2.205 42.954 40.800 -0.085 0.000 1.478 356 D HN 0.291 nan 8.370 nan 0.000 0.471 357 T N -2.132 112.421 114.554 -0.002 0.000 2.841 357 T HA 0.767 5.117 4.350 -0.001 0.000 0.283 357 T C -0.612 174.096 174.700 0.013 0.000 1.000 357 T CA -0.863 61.251 62.100 0.024 0.000 0.977 357 T CB 1.789 70.672 68.868 0.025 0.000 0.979 357 T HN 0.363 nan 8.240 nan 0.000 0.446 358 A N 3.639 126.490 122.820 0.051 0.000 2.318 358 A HA 0.755 5.074 4.320 -0.001 0.000 0.324 358 A C 0.295 177.936 177.584 0.095 0.000 1.170 358 A CA -1.243 50.838 52.037 0.075 0.000 0.810 358 A CB 0.759 19.868 19.000 0.181 0.000 1.198 358 A HN 1.021 nan 8.150 nan 0.000 0.484 359 R N 2.182 122.720 120.500 0.063 0.000 2.265 359 R HA 0.654 4.994 4.340 -0.001 0.000 0.319 359 R C -0.923 175.401 176.300 0.040 0.000 1.006 359 R CA -0.628 55.499 56.100 0.045 0.000 0.880 359 R CB 0.897 31.211 30.300 0.025 0.000 1.077 359 R HN 0.461 nan 8.270 nan 0.000 0.454 360 L N 2.190 123.430 121.223 0.029 0.000 2.360 360 L HA 0.547 4.887 4.340 -0.001 0.000 0.271 360 L C -0.897 175.969 176.870 -0.006 0.000 1.057 360 L CA -0.320 54.522 54.840 0.004 0.000 0.803 360 L CB 1.516 43.574 42.059 -0.001 0.000 1.207 360 L HN 0.910 nan 8.230 nan 0.000 0.445 361 N N 2.364 121.051 118.700 -0.021 0.000 2.504 361 N HA 0.785 5.524 4.740 -0.001 0.000 0.268 361 N C -2.088 173.404 175.510 -0.030 0.000 1.184 361 N CA 0.159 53.197 53.050 -0.020 0.000 0.875 361 N CB 2.254 40.732 38.487 -0.015 0.000 1.630 361 N HN 0.997 nan 8.380 nan 0.000 0.486 362 A N 1.655 124.460 122.820 -0.026 0.000 2.586 362 A HA 0.544 4.863 4.320 -0.001 0.000 0.290 362 A C -1.818 175.750 177.584 -0.028 0.000 1.086 362 A CA -0.747 51.271 52.037 -0.030 0.000 0.665 362 A CB 1.133 20.113 19.000 -0.034 0.000 1.279 362 A HN 0.587 nan 8.150 nan 0.000 0.423 363 N N 0.730 119.414 118.700 -0.027 0.000 2.476 363 N HA 0.586 5.326 4.740 -0.001 0.000 0.257 363 N C -1.071 174.418 175.510 -0.034 0.000 0.970 363 N CA -0.059 52.977 53.050 -0.025 0.000 0.938 363 N CB 1.427 39.905 38.487 -0.016 0.000 1.144 363 N HN 0.722 nan 8.380 nan 0.000 0.500 364 I N -0.871 119.663 120.570 -0.060 0.000 3.002 364 I HA 0.689 4.859 4.170 -0.001 0.000 0.310 364 I C -0.471 175.573 176.117 -0.121 0.000 1.087 364 I CA -1.045 60.196 61.300 -0.099 0.000 1.017 364 I CB 1.764 39.664 38.000 -0.166 0.000 1.226 364 I HN 0.279 nan 8.210 nan 0.000 0.443 365 R N 2.490 122.916 120.500 -0.124 0.000 2.574 365 R HA 0.534 4.873 4.340 -0.001 0.000 0.288 365 R C -1.815 174.394 176.300 -0.153 0.000 1.004 365 R CA -0.774 55.294 56.100 -0.054 0.000 0.895 365 R CB 0.836 31.211 30.300 0.125 0.000 1.191 365 R HN 0.554 nan 8.270 nan 0.000 0.444 366 Y N 1.071 121.391 120.300 0.032 0.000 2.397 366 Y HA 0.349 4.899 4.550 0.000 0.000 0.335 366 Y C 0.462 176.266 175.900 -0.161 0.000 1.213 366 Y CA -0.182 57.852 58.100 -0.110 0.000 1.391 366 Y CB 1.399 39.753 38.460 -0.176 0.000 1.293 366 Y HN 0.355 nan 8.280 nan 0.000 0.557 367 V N 4.103 123.865 119.914 -0.252 0.000 2.655 367 V HA 0.324 4.444 4.120 -0.001 0.000 0.301 367 V C -1.221 174.585 176.094 -0.480 0.000 1.082 367 V CA -0.852 61.157 62.300 -0.486 0.000 0.899 367 V CB 1.649 32.876 31.823 -0.992 0.000 1.014 367 V HN 0.865 nan 8.190 nan 0.000 0.429 368 N N 3.626 122.134 118.700 -0.320 0.000 2.514 368 N HA 0.358 5.097 4.740 -0.001 0.000 0.277 368 N C 0.436 175.812 175.510 -0.222 0.000 1.126 368 N CA 0.951 53.841 53.050 -0.266 0.000 0.978 368 N CB 1.950 40.311 38.487 -0.209 0.000 1.106 368 N HN 0.698 nan 8.380 nan 0.000 0.461 369 T N 0.886 115.335 114.554 -0.175 0.000 2.975 369 T HA 0.322 4.672 4.350 -0.001 0.000 0.261 369 T C 0.953 175.590 174.700 -0.104 0.000 0.984 369 T CA 0.384 62.424 62.100 -0.101 0.000 0.911 369 T CB -0.423 68.435 68.868 -0.017 0.000 1.127 369 T HN 0.542 nan 8.240 nan 0.000 0.514 370 G N 1.240 109.936 108.800 -0.174 0.000 2.679 370 G HA2 0.206 4.166 3.960 -0.001 0.000 0.158 370 G HA3 0.206 4.166 3.960 -0.001 0.000 0.158 370 G C 1.076 175.912 174.900 -0.106 0.000 1.702 370 G CA 1.406 46.379 45.100 -0.211 0.000 1.041 370 G HN 0.488 nan 8.290 nan 0.000 0.507 371 T N -3.901 110.605 114.554 -0.079 0.000 3.041 371 T HA 0.633 4.983 4.350 -0.001 0.000 0.276 371 T C 0.347 175.053 174.700 0.011 0.000 0.948 371 T CA 0.790 62.885 62.100 -0.009 0.000 0.885 371 T CB 0.331 69.227 68.868 0.047 0.000 1.175 371 T HN 0.984 nan 8.240 nan 0.000 0.529 372 A N 2.294 125.115 122.820 0.001 0.000 2.384 372 A HA 0.951 5.271 4.320 -0.001 0.000 0.312 372 A C -3.083 174.540 177.584 0.065 0.000 1.113 372 A CA -2.108 49.995 52.037 0.110 0.000 0.779 372 A CB 1.741 20.894 19.000 0.256 0.000 1.307 372 A HN 0.199 nan 8.150 nan 0.000 0.436 373 P HA 0.671 nan 4.420 nan 0.000 0.289 373 P C -1.193 176.284 177.300 0.295 0.000 1.293 373 P CA -0.493 62.703 63.100 0.161 0.000 0.897 373 P CB 1.579 33.375 31.700 0.160 0.000 1.166 374 I N 1.668 122.313 120.570 0.125 0.000 2.404 374 I HA 0.252 4.421 4.170 -0.001 0.000 0.293 374 I C 0.481 176.708 176.117 0.184 0.000 0.992 374 I CA -0.673 60.758 61.300 0.217 0.000 1.149 374 I CB 1.651 39.626 38.000 -0.041 0.000 1.315 374 I HN 0.306 nan 8.210 nan 0.000 0.446 375 Y N 4.367 124.750 120.300 0.139 0.000 2.462 375 Y HA 0.054 4.603 4.550 -0.002 0.000 0.261 375 Y C 1.300 177.243 175.900 0.071 0.000 1.146 375 Y CA -0.157 58.004 58.100 0.102 0.000 1.283 375 Y CB -0.001 38.523 38.460 0.108 0.000 1.090 375 Y HN 0.677 nan 8.280 nan 0.000 0.526 376 N N -2.072 116.734 118.700 0.176 0.000 2.946 376 N HA 0.037 4.777 4.740 -0.001 0.000 0.245 376 N C -0.461 175.056 175.510 0.011 0.000 1.492 376 N CA -0.139 52.968 53.050 0.094 0.000 1.365 376 N CB 0.355 38.906 38.487 0.106 0.000 0.872 376 N HN -0.221 nan 8.380 nan 0.000 0.966 377 V N 2.871 122.798 119.914 0.020 0.000 2.458 377 V HA 0.076 4.195 4.120 -0.001 0.000 0.287 377 V C 0.372 176.399 176.094 -0.112 0.000 1.009 377 V CA -0.031 62.249 62.300 -0.033 0.000 1.091 377 V CB -0.636 31.197 31.823 0.016 0.000 0.960 377 V HN 0.213 nan 8.190 nan 0.000 0.476 378 L N 8.412 129.480 121.223 -0.259 0.000 2.468 378 L HA 0.460 4.799 4.340 -0.001 0.000 0.254 378 L C -1.917 174.741 176.870 -0.353 0.000 1.171 378 L CA -1.466 53.086 54.840 -0.479 0.000 0.809 378 L CB -0.002 41.517 42.059 -0.900 0.000 1.155 378 L HN 0.422 nan 8.230 nan 0.000 0.473 379 P HA 0.156 nan 4.420 nan 0.000 0.274 379 P C -0.930 176.326 177.300 -0.074 0.000 1.237 379 P CA -0.283 62.736 63.100 -0.134 0.000 0.793 379 P CB 0.364 32.014 31.700 -0.083 0.000 0.977 380 T N 0.500 115.066 114.554 0.021 0.000 3.477 380 T HA 0.189 4.539 4.350 -0.001 0.000 0.347 380 T C 0.253 174.997 174.700 0.074 0.000 1.567 380 T CA -0.120 62.006 62.100 0.043 0.000 1.169 380 T CB -0.773 68.118 68.868 0.037 0.000 1.196 380 T HN 0.290 nan 8.240 nan 0.000 0.768 381 T N 2.633 117.255 114.554 0.114 0.000 2.869 381 T HA 0.391 4.741 4.350 -0.001 0.000 0.295 381 T C 0.312 175.055 174.700 0.072 0.000 0.987 381 T CA -0.666 61.498 62.100 0.107 0.000 1.109 381 T CB 0.278 69.233 68.868 0.144 0.000 0.932 381 T HN 0.493 nan 8.240 nan 0.000 0.518 382 S N 5.481 121.213 115.700 0.053 0.000 2.449 382 S HA 0.520 4.990 4.470 -0.001 0.000 0.310 382 S C -0.410 174.207 174.600 0.028 0.000 1.096 382 S CA -1.015 57.207 58.200 0.037 0.000 1.095 382 S CB 1.041 64.261 63.200 0.033 0.000 1.007 382 S HN 0.807 nan 8.310 nan 0.000 0.474 383 L N 4.469 125.704 121.223 0.020 0.000 2.281 383 L HA 0.577 4.916 4.340 -0.001 0.000 0.285 383 L C -1.070 175.807 176.870 0.011 0.000 1.074 383 L CA -0.447 54.400 54.840 0.012 0.000 0.817 383 L CB 0.644 42.706 42.059 0.005 0.000 1.168 383 L HN 0.638 nan 8.230 nan 0.000 0.434 384 V N 5.341 125.261 119.914 0.010 0.000 2.919 384 V HA 0.481 4.601 4.120 -0.001 0.000 0.316 384 V C -0.626 175.471 176.094 0.004 0.000 1.077 384 V CA -0.821 61.483 62.300 0.008 0.000 0.977 384 V CB 2.098 33.925 31.823 0.008 0.000 1.039 384 V HN 0.600 nan 8.190 nan 0.000 0.441 385 L N 3.117 124.342 121.223 0.004 0.000 2.415 385 L HA 0.891 5.231 4.340 -0.001 0.000 0.268 385 L C 0.127 176.997 176.870 -0.002 0.000 0.984 385 L CA 1.303 56.144 54.840 0.001 0.000 0.853 385 L CB 0.537 42.599 42.059 0.005 0.000 1.215 385 L HN 1.112 nan 8.230 nan 0.000 0.419 386 G N 4.517 113.313 108.800 -0.006 0.000 2.578 386 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.232 386 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.232 386 G C 0.386 175.279 174.900 -0.012 0.000 1.176 386 G CA 0.124 45.218 45.100 -0.011 0.000 0.968 386 G HN 0.610 nan 8.290 nan 0.000 0.583 387 K N 1.214 121.605 120.400 -0.014 0.000 2.354 387 K HA 0.214 4.534 4.320 -0.001 0.000 0.194 387 K C 1.267 177.860 176.600 -0.012 0.000 1.038 387 K CA 1.118 57.395 56.287 -0.016 0.000 1.052 387 K CB 0.262 32.749 32.500 -0.022 0.000 0.861 387 K HN 0.594 nan 8.250 nan 0.000 0.535 388 N N -1.616 117.079 118.700 -0.008 0.000 1.839 388 N HA -0.081 4.658 4.740 -0.001 0.000 0.232 388 N C -0.558 174.952 175.510 -0.000 0.000 1.425 388 N CA -0.319 52.727 53.050 -0.006 0.000 0.743 388 N CB -0.034 38.447 38.487 -0.010 0.000 1.044 388 N HN -0.148 nan 8.380 nan 0.000 0.519 389 Q N 2.031 121.832 119.800 0.001 0.000 2.337 389 Q HA 0.118 4.458 4.340 -0.001 0.000 0.255 389 Q C -0.335 175.671 176.000 0.009 0.000 1.205 389 Q CA 0.328 56.135 55.803 0.007 0.000 0.902 389 Q CB 0.010 28.753 28.738 0.010 0.000 1.433 389 Q HN 0.423 nan 8.270 nan 0.000 0.471 390 T N -0.354 114.207 114.554 0.011 0.000 2.814 390 T HA 0.261 4.610 4.350 -0.001 0.000 0.297 390 T C 0.921 175.630 174.700 0.016 0.000 0.956 390 T CA -0.557 61.551 62.100 0.013 0.000 1.123 390 T CB 0.639 69.515 68.868 0.013 0.000 0.902 390 T HN 0.518 nan 8.240 nan 0.000 0.528 391 L N 1.912 123.144 121.223 0.015 0.000 2.477 391 L HA 0.516 4.856 4.340 -0.001 0.000 0.220 391 L C 1.246 178.127 176.870 0.017 0.000 1.106 391 L CA 0.175 55.026 54.840 0.018 0.000 0.851 391 L CB -0.381 41.687 42.059 0.015 0.000 0.994 391 L HN 1.031 nan 8.230 nan 0.000 0.462 392 A N -0.537 122.292 122.820 0.016 0.000 2.441 392 A HA 0.485 4.805 4.320 -0.001 0.000 0.295 392 A C -0.846 176.749 177.584 0.019 0.000 0.992 392 A CA -0.170 51.878 52.037 0.017 0.000 0.603 392 A CB 0.413 19.422 19.000 0.015 0.000 1.385 392 A HN -0.029 nan 8.150 nan 0.000 0.470 393 T N 0.138 114.705 114.554 0.022 0.000 3.038 393 T HA 0.590 4.940 4.350 -0.001 0.000 0.344 393 T C -0.262 174.458 174.700 0.034 0.000 1.054 393 T CA -0.055 62.062 62.100 0.028 0.000 1.092 393 T CB -0.384 68.500 68.868 0.027 0.000 1.031 393 T HN 1.470 nan 8.240 nan 0.000 0.482 394 I N 0.735 121.330 120.570 0.042 0.000 2.416 394 I HA 0.557 4.726 4.170 -0.001 0.000 0.288 394 I C 0.187 176.355 176.117 0.084 0.000 1.051 394 I CA -0.484 60.850 61.300 0.057 0.000 1.375 394 I CB 0.884 38.914 38.000 0.050 0.000 1.407 394 I HN 0.661 nan 8.210 nan 0.000 0.516 395 K N 5.755 126.195 120.400 0.067 0.000 3.200 395 K HA 0.485 4.804 4.320 -0.001 0.000 0.179 395 K C -0.447 176.167 176.600 0.023 0.000 1.153 395 K CA -0.425 55.889 56.287 0.044 0.000 0.836 395 K CB 0.941 33.456 32.500 0.026 0.000 1.051 395 K HN 0.902 nan 8.250 nan 0.000 0.594 396 A N 2.637 125.479 122.820 0.037 0.000 2.613 396 A HA 0.000 4.320 4.320 -0.001 0.000 0.230 396 A C -0.209 177.364 177.584 -0.019 0.000 1.051 396 A CA 0.439 52.486 52.037 0.015 0.000 0.754 396 A CB -0.010 19.005 19.000 0.026 0.000 0.979 396 A HN 0.645 nan 8.150 nan 0.000 0.510 397 K N 1.244 121.641 120.400 -0.005 0.000 2.611 397 K HA 0.055 4.375 4.320 -0.001 0.000 0.280 397 K C 0.061 176.648 176.600 -0.021 0.000 0.964 397 K CA 0.830 57.113 56.287 -0.007 0.000 1.029 397 K CB 0.161 32.665 32.500 0.005 0.000 0.862 397 K HN 0.706 nan 8.250 nan 0.000 0.501 398 E N 2.011 122.203 120.200 -0.013 0.000 2.319 398 E HA 0.182 4.531 4.350 -0.001 0.000 0.268 398 E C 0.211 176.812 176.600 0.002 0.000 1.050 398 E CA -0.172 56.220 56.400 -0.013 0.000 0.878 398 E CB 0.536 30.235 29.700 -0.002 0.000 1.066 398 E HN 0.553 nan 8.360 nan 0.000 0.406 399 N N 1.109 119.814 118.700 0.008 0.000 2.932 399 N HA -0.345 4.395 4.740 -0.001 0.000 0.227 399 N C 1.239 176.764 175.510 0.025 0.000 0.854 399 N CA 1.606 54.670 53.050 0.023 0.000 1.064 399 N CB -0.620 37.881 38.487 0.023 0.000 1.029 399 N HN 0.668 nan 8.380 nan 0.000 0.619 400 Q N 0.828 120.638 119.800 0.017 0.000 2.197 400 Q HA -0.139 4.200 4.340 -0.001 0.000 0.207 400 Q C 0.557 176.581 176.000 0.040 0.000 0.984 400 Q CA 1.430 57.247 55.803 0.024 0.000 0.869 400 Q CB 0.049 28.797 28.738 0.017 0.000 0.906 400 Q HN 0.563 nan 8.270 nan 0.000 0.426 401 L N -3.038 118.210 121.223 0.042 0.000 2.334 401 L HA 0.521 4.861 4.340 -0.001 0.000 0.273 401 L C 0.019 176.935 176.870 0.078 0.000 1.013 401 L CA -0.253 54.635 54.840 0.079 0.000 0.816 401 L CB 2.257 44.386 42.059 0.118 0.000 1.278 401 L HN -0.249 nan 8.230 nan 0.000 0.431 402 S N -0.463 115.288 115.700 0.085 0.000 2.603 402 S HA 0.235 4.704 4.470 -0.001 0.000 0.232 402 S C 0.418 175.060 174.600 0.071 0.000 1.016 402 S CA -0.227 58.022 58.200 0.081 0.000 0.976 402 S CB -0.033 63.209 63.200 0.070 0.000 0.921 402 S HN 0.795 nan 8.310 nan 0.000 0.516 403 Q N 1.022 120.872 119.800 0.084 0.000 2.524 403 Q HA 0.329 4.669 4.340 -0.001 0.000 0.246 403 Q C -0.586 175.418 176.000 0.007 0.000 1.063 403 Q CA 0.540 56.367 55.803 0.040 0.000 0.945 403 Q CB 0.237 29.001 28.738 0.044 0.000 1.292 403 Q HN 0.198 nan 8.270 nan 0.000 0.518 404 I N 0.926 121.439 120.570 -0.094 0.000 2.441 404 I HA 0.173 4.343 4.170 -0.001 0.000 0.295 404 I C -0.715 175.332 176.117 -0.117 0.000 0.994 404 I CA -0.551 60.614 61.300 -0.225 0.000 1.144 404 I CB 1.372 39.108 38.000 -0.440 0.000 1.314 404 I HN 0.399 nan 8.210 nan 0.000 0.445 405 L N 6.791 127.954 121.223 -0.100 0.000 2.512 405 L HA 0.639 4.978 4.340 -0.001 0.000 0.247 405 L C 0.594 177.407 176.870 -0.095 0.000 1.204 405 L CA -0.179 54.632 54.840 -0.047 0.000 1.153 405 L CB -0.915 41.099 42.059 -0.074 0.000 1.415 405 L HN 0.729 nan 8.230 nan 0.000 0.406 406 A N 3.947 126.712 122.820 -0.092 0.000 2.366 406 A HA 0.523 4.843 4.320 -0.001 0.000 0.250 406 A C -2.248 175.301 177.584 -0.059 0.000 1.099 406 A CA -0.846 51.151 52.037 -0.067 0.000 0.794 406 A CB -0.534 18.434 19.000 -0.054 0.000 1.056 406 A HN 0.526 nan 8.150 nan 0.000 0.499 407 P HA 0.016 nan 4.420 nan 0.000 0.271 407 P C -0.363 176.916 177.300 -0.035 0.000 1.233 407 P CA -0.179 62.892 63.100 -0.049 0.000 0.789 407 P CB 0.163 31.847 31.700 -0.026 0.000 0.951 408 N N 0.892 119.569 118.700 -0.040 0.000 2.759 408 N HA -0.261 4.479 4.740 -0.001 0.000 0.277 408 N C -0.458 175.071 175.510 0.030 0.000 0.982 408 N CA 1.161 54.207 53.050 -0.007 0.000 0.833 408 N CB -1.441 37.064 38.487 0.029 0.000 0.927 408 N HN 0.477 nan 8.380 nan 0.000 0.573 409 N N 0.574 119.276 118.700 0.003 0.000 2.697 409 N HA 0.119 4.858 4.740 -0.001 0.000 0.271 409 N C -1.387 174.162 175.510 0.064 0.000 1.149 409 N CA -0.462 52.636 53.050 0.080 0.000 0.939 409 N CB 0.461 38.961 38.487 0.022 0.000 1.534 409 N HN 0.017 nan 8.380 nan 0.000 0.556 410 Y N 2.917 123.189 120.300 -0.045 0.000 2.717 410 Y HA -0.019 4.531 4.550 -0.001 0.000 0.330 410 Y C 1.630 177.519 175.900 -0.019 0.000 1.217 410 Y CA 0.218 58.299 58.100 -0.032 0.000 1.506 410 Y CB 0.108 38.547 38.460 -0.035 0.000 1.268 410 Y HN 0.587 nan 8.280 nan 0.000 0.561 411 Y N 5.981 126.309 120.300 0.048 0.000 1.974 411 Y HA -0.152 4.398 4.550 -0.001 0.000 0.255 411 Y C -1.106 174.829 175.900 0.059 0.000 1.125 411 Y CA 0.859 58.986 58.100 0.044 0.000 1.085 411 Y CB -1.518 37.009 38.460 0.111 0.000 0.957 411 Y HN 0.412 nan 8.280 nan 0.000 0.484 412 P HA 0.026 nan 4.420 nan 0.000 0.259 412 P C -0.687 176.508 177.300 -0.176 0.000 1.635 412 P CA 0.406 63.286 63.100 -0.368 0.000 1.199 412 P CB -0.175 31.528 31.700 0.005 0.000 1.850 413 S N 4.046 119.613 115.700 -0.220 0.000 4.273 413 S HA -0.152 4.318 4.470 -0.001 0.000 0.512 413 S C 1.650 176.198 174.600 -0.086 0.000 1.063 413 S CA 0.158 58.289 58.200 -0.116 0.000 0.904 413 S CB -0.010 63.116 63.200 -0.123 0.000 0.778 413 S HN 0.408 nan 8.310 nan 0.000 0.467 414 K N 2.784 123.134 120.400 -0.084 0.000 2.304 414 K HA -0.225 4.095 4.320 -0.001 0.000 0.204 414 K C 1.113 177.653 176.600 -0.100 0.000 1.044 414 K CA 1.856 58.063 56.287 -0.134 0.000 0.932 414 K CB -0.586 31.790 32.500 -0.207 0.000 0.735 414 K HN 0.930 nan 8.250 nan 0.000 0.468 415 N N -0.064 118.587 118.700 -0.081 0.000 2.378 415 N HA 0.124 4.864 4.740 -0.001 0.000 0.243 415 N C 0.217 175.691 175.510 -0.060 0.000 1.137 415 N CA -0.075 52.935 53.050 -0.066 0.000 0.862 415 N CB 0.142 38.595 38.487 -0.057 0.000 1.116 415 N HN -0.002 nan 8.380 nan 0.000 0.499 416 L N -1.716 119.469 121.223 -0.064 0.000 2.218 416 L HA 0.763 5.103 4.340 -0.001 0.000 0.243 416 L C -0.703 176.142 176.870 -0.041 0.000 1.132 416 L CA -1.891 52.916 54.840 -0.055 0.000 1.052 416 L CB 0.892 42.906 42.059 -0.075 0.000 1.599 416 L HN 0.035 nan 8.230 nan 0.000 0.468 417 A N 0.708 123.511 122.820 -0.029 0.000 2.260 417 A HA 0.654 4.974 4.320 -0.001 0.000 0.312 417 A C -2.450 175.136 177.584 0.003 0.000 1.321 417 A CA -1.256 50.774 52.037 -0.012 0.000 0.928 417 A CB -0.334 18.664 19.000 -0.004 0.000 1.158 417 A HN 0.289 nan 8.150 nan 0.000 0.542 418 P HA 0.065 nan 4.420 nan 0.000 0.264 418 P C 0.052 177.372 177.300 0.033 0.000 1.193 418 P CA 0.124 63.236 63.100 0.022 0.000 0.763 418 P CB 0.353 32.056 31.700 0.005 0.000 0.810 419 I N 1.826 122.433 120.570 0.062 0.000 2.872 419 I HA 0.085 4.254 4.170 -0.001 0.000 0.291 419 I C 0.581 176.703 176.117 0.009 0.000 1.216 419 I CA 0.411 61.745 61.300 0.057 0.000 1.424 419 I CB 0.425 38.472 38.000 0.079 0.000 1.351 419 I HN 0.362 nan 8.210 nan 0.000 0.592 420 A N 7.674 130.501 122.820 0.011 0.000 2.318 420 A HA 0.602 4.921 4.320 -0.001 0.000 0.317 420 A C -0.392 177.189 177.584 -0.004 0.000 1.159 420 A CA -0.677 51.358 52.037 -0.003 0.000 0.799 420 A CB 0.853 19.853 19.000 0.001 0.000 1.194 420 A HN 0.645 nan 8.150 nan 0.000 0.479 421 L N 1.529 122.743 121.223 -0.015 0.000 2.483 421 L HA 0.003 4.342 4.340 -0.001 0.000 0.277 421 L C 0.492 177.362 176.870 -0.000 0.000 1.248 421 L CA -0.464 54.370 54.840 -0.010 0.000 0.825 421 L CB 0.091 42.140 42.059 -0.016 0.000 1.096 421 L HN 0.744 nan 8.230 nan 0.000 0.512 422 N N 2.018 120.721 118.700 0.005 0.000 3.054 422 N HA -0.195 4.545 4.740 -0.001 0.000 0.305 422 N C 0.110 175.624 175.510 0.006 0.000 1.084 422 N CA 1.053 54.108 53.050 0.008 0.000 0.842 422 N CB -0.170 38.322 38.487 0.008 0.000 0.953 422 N HN 0.718 nan 8.380 nan 0.000 0.625 423 A N 0.793 123.618 122.820 0.008 0.000 2.502 423 A HA 0.181 4.501 4.320 -0.001 0.000 0.253 423 A C 0.202 177.792 177.584 0.010 0.000 0.938 423 A CA -0.212 51.829 52.037 0.007 0.000 1.086 423 A CB 0.651 19.652 19.000 0.003 0.000 1.176 423 A HN 0.445 nan 8.150 nan 0.000 0.499 429 S N -0.816 114.890 115.700 0.011 0.000 2.684 429 S HA 0.317 4.786 4.470 -0.001 0.000 0.268 429 S C 0.239 174.845 174.600 0.010 0.000 1.075 429 S CA 0.495 58.701 58.200 0.009 0.000 1.184 429 S CB 0.241 63.446 63.200 0.009 0.000 1.129 429 S HN 1.851 nan 8.310 nan 0.000 0.630 430 T N 1.146 115.707 114.554 0.011 0.000 3.009 430 T HA 0.683 5.032 4.350 -0.001 0.000 0.346 430 T C -2.710 171.998 174.700 0.013 0.000 1.092 430 T CA -1.302 60.805 62.100 0.012 0.000 1.080 430 T CB 1.389 70.264 68.868 0.012 0.000 1.037 430 T HN -0.050 nan 8.240 nan 0.000 0.487 431 P HA 0.393 nan 4.420 nan 0.000 0.330 431 P C -0.387 176.923 177.300 0.016 0.000 1.377 431 P CA -0.554 62.554 63.100 0.013 0.000 0.793 431 P CB 0.401 32.109 31.700 0.013 0.000 1.813 432 I N -0.717 119.864 120.570 0.018 0.000 2.390 432 I HA 0.208 4.378 4.170 -0.001 0.000 0.283 432 I C -0.243 175.893 176.117 0.031 0.000 1.016 432 I CA -0.477 60.836 61.300 0.022 0.000 1.151 432 I CB 1.137 39.147 38.000 0.018 0.000 1.293 432 I HN 0.025 nan 8.210 nan 0.000 0.458 433 T N 7.321 121.895 114.554 0.033 0.000 2.884 433 T HA 0.472 4.821 4.350 -0.001 0.000 0.298 433 T C -0.251 174.484 174.700 0.057 0.000 0.998 433 T CA -0.083 62.043 62.100 0.042 0.000 1.124 433 T CB 0.872 69.761 68.868 0.035 0.000 0.931 433 T HN 0.551 nan 8.240 nan 0.000 0.531 434 M N 4.284 123.931 119.600 0.078 0.000 2.221 434 M HA 0.284 4.764 4.480 -0.001 0.000 0.259 434 M C -1.025 175.356 176.300 0.135 0.000 1.001 434 M CA -0.833 54.534 55.300 0.111 0.000 1.009 434 M CB 1.116 33.803 32.600 0.145 0.000 1.939 434 M HN 0.718 nan 8.290 nan 0.000 0.477 435 N N 2.516 121.291 118.700 0.126 0.000 2.408 435 N HA 0.127 4.866 4.740 -0.001 0.000 0.260 435 N C 0.472 176.108 175.510 0.209 0.000 1.242 435 N CA -0.299 52.836 53.050 0.142 0.000 0.959 435 N CB 0.364 38.920 38.487 0.114 0.000 1.201 435 N HN 0.600 nan 8.380 nan 0.000 0.511 436 Y N 0.632 120.969 120.300 0.061 0.000 2.102 436 Y HA -0.304 4.246 4.550 -0.001 0.000 0.280 436 Y C 1.439 177.424 175.900 0.142 0.000 1.178 436 Y CA 2.198 60.343 58.100 0.074 0.000 1.146 436 Y CB -0.665 37.809 38.460 0.022 0.000 0.968 436 Y HN 0.703 nan 8.280 nan 0.000 0.504 437 N N -0.729 118.059 118.700 0.146 0.000 2.104 437 N HA -0.232 4.507 4.740 -0.001 0.000 0.190 437 N C 1.757 177.291 175.510 0.040 0.000 1.024 437 N CA 1.344 54.426 53.050 0.053 0.000 0.853 437 N CB -0.219 38.317 38.487 0.082 0.000 1.008 437 N HN 0.569 nan 8.380 nan 0.000 0.424 438 Q N 0.467 120.319 119.800 0.087 0.000 1.990 438 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 438 Q C 1.857 177.923 176.000 0.110 0.000 0.980 438 Q CA 1.123 56.976 55.803 0.083 0.000 0.832 438 Q CB -0.361 28.433 28.738 0.094 0.000 0.897 438 Q HN 0.334 nan 8.270 nan 0.000 0.427 439 F N 1.536 121.491 119.950 0.007 0.000 2.225 439 F HA -0.259 4.267 4.527 -0.001 0.000 0.302 439 F C 1.816 177.627 175.800 0.020 0.000 1.068 439 F CA 0.892 58.913 58.000 0.036 0.000 1.327 439 F CB -0.084 38.943 39.000 0.045 0.000 1.043 439 F HN 0.058 nan 8.300 nan 0.000 0.506 440 L N 0.625 121.924 121.223 0.128 0.000 2.023 440 L HA -0.133 4.207 4.340 -0.001 0.000 0.205 440 L C 2.297 179.140 176.870 -0.045 0.000 1.073 440 L CA 1.898 56.730 54.840 -0.014 0.000 0.745 440 L CB -1.111 40.857 42.059 -0.152 0.000 0.900 440 L HN 0.162 nan 8.230 nan 0.000 0.435 441 E N -0.610 119.572 120.200 -0.031 0.000 2.049 441 E HA -0.302 4.047 4.350 -0.001 0.000 0.198 441 E C 2.144 178.718 176.600 -0.043 0.000 1.007 441 E CA 1.617 57.994 56.400 -0.037 0.000 0.809 441 E CB -0.482 29.208 29.700 -0.017 0.000 0.749 441 E HN 0.375 nan 8.360 nan 0.000 0.450 442 L N 1.777 122.984 121.223 -0.027 0.000 2.034 442 L HA -0.296 4.043 4.340 -0.001 0.000 0.217 442 L C 2.255 179.155 176.870 0.050 0.000 1.077 442 L CA 2.185 57.031 54.840 0.010 0.000 0.769 442 L CB -0.514 41.523 42.059 -0.036 0.000 0.890 442 L HN 0.146 nan 8.230 nan 0.000 0.435 443 E N -0.725 119.452 120.200 -0.039 0.000 2.106 443 E HA -0.289 4.061 4.350 -0.001 0.000 0.192 443 E C 2.251 178.644 176.600 -0.345 0.000 0.984 443 E CA 1.187 57.309 56.400 -0.463 0.000 0.806 443 E CB -0.192 29.161 29.700 -0.579 0.000 0.750 443 E HN 0.535 nan 8.360 nan 0.000 0.458 444 K N -0.226 120.056 120.400 -0.196 0.000 2.280 444 K HA -0.119 4.200 4.320 -0.001 0.000 0.202 444 K C 1.645 178.164 176.600 -0.135 0.000 1.047 444 K CA 1.751 57.943 56.287 -0.159 0.000 0.942 444 K CB 0.075 32.511 32.500 -0.107 0.000 0.739 444 K HN 0.278 nan 8.250 nan 0.000 0.457 445 T N -4.050 110.442 114.554 -0.103 0.000 2.966 445 T HA 0.180 4.530 4.350 -0.001 0.000 0.254 445 T C 0.165 174.837 174.700 -0.047 0.000 0.961 445 T CA -0.340 61.715 62.100 -0.075 0.000 0.915 445 T CB 0.154 68.993 68.868 -0.049 0.000 1.186 445 T HN 0.150 nan 8.240 nan 0.000 0.505 446 K N 1.878 122.273 120.400 -0.009 0.000 3.035 446 K HA -0.207 4.112 4.320 -0.001 0.000 0.262 446 K C -0.300 176.339 176.600 0.066 0.000 1.024 446 K CA 1.058 57.401 56.287 0.093 0.000 0.748 446 K CB -1.676 30.877 32.500 0.087 0.000 1.247 446 K HN 0.910 nan 8.250 nan 0.000 0.482 447 Q N -0.443 119.376 119.800 0.032 0.000 2.340 447 Q HA 0.696 5.035 4.340 -0.001 0.000 0.276 447 Q C -1.124 174.880 176.000 0.007 0.000 1.048 447 Q CA -1.182 54.630 55.803 0.015 0.000 0.832 447 Q CB 1.694 30.430 28.738 -0.003 0.000 1.373 447 Q HN 0.132 nan 8.270 nan 0.000 0.409 448 L N 1.121 122.347 121.223 0.005 0.000 2.279 448 L HA 0.742 5.081 4.340 -0.001 0.000 0.262 448 L C -0.343 176.526 176.870 -0.001 0.000 1.019 448 L CA -1.168 53.672 54.840 0.000 0.000 0.823 448 L CB 2.246 44.304 42.059 -0.002 0.000 1.358 448 L HN 0.692 nan 8.230 nan 0.000 0.432 449 R N 0.759 121.259 120.500 -0.000 0.000 2.740 449 R HA 0.730 5.070 4.340 -0.001 0.000 0.282 449 R C -1.758 174.546 176.300 0.007 0.000 0.969 449 R CA -0.650 55.450 56.100 0.001 0.000 0.918 449 R CB 1.675 31.976 30.300 0.001 0.000 1.175 449 R HN 0.549 nan 8.270 nan 0.000 0.464 450 L N 3.567 124.797 121.223 0.011 0.000 2.377 450 L HA 0.386 4.726 4.340 -0.001 0.000 0.270 450 L C -1.297 175.594 176.870 0.034 0.000 0.991 450 L CA -0.815 54.038 54.840 0.022 0.000 0.851 450 L CB 1.984 44.056 42.059 0.023 0.000 1.218 450 L HN 0.589 nan 8.230 nan 0.000 0.420 451 D N 1.390 121.813 120.400 0.038 0.000 2.168 451 D HA 0.566 5.205 4.640 -0.001 0.000 0.246 451 D C -0.437 175.902 176.300 0.065 0.000 1.050 451 D CA 0.091 54.120 54.000 0.048 0.000 0.857 451 D CB 2.096 42.919 40.800 0.038 0.000 1.169 451 D HN 0.274 nan 8.370 nan 0.000 0.453 452 T N 1.141 115.743 114.554 0.080 0.000 2.861 452 T HA 0.370 4.720 4.350 -0.001 0.000 0.287 452 T C -0.319 174.443 174.700 0.103 0.000 1.003 452 T CA -1.002 61.158 62.100 0.100 0.000 0.977 452 T CB 1.375 70.316 68.868 0.121 0.000 0.996 452 T HN 0.375 nan 8.240 nan 0.000 0.448 453 D N 1.691 122.153 120.400 0.103 0.000 2.289 453 D HA 0.076 4.715 4.640 -0.001 0.000 0.266 453 D C 0.630 177.015 176.300 0.143 0.000 1.243 453 D CA -0.164 53.893 54.000 0.095 0.000 1.019 453 D CB 0.590 41.435 40.800 0.076 0.000 1.126 453 D HN 0.524 nan 8.370 nan 0.000 0.541 454 Q N -1.442 118.396 119.800 0.064 0.000 2.140 454 Q HA 0.197 4.536 4.340 -0.001 0.000 0.227 454 Q C -0.234 175.593 176.000 -0.287 0.000 0.798 454 Q CA -0.256 55.464 55.803 -0.137 0.000 0.987 454 Q CB 1.547 30.139 28.738 -0.244 0.000 1.161 454 Q HN 0.318 nan 8.270 nan 0.000 0.480 455 V N 2.187 122.126 119.914 0.043 0.000 2.400 455 V HA 0.068 4.187 4.120 -0.001 0.000 0.263 455 V C -0.860 175.443 176.094 0.348 0.000 1.026 455 V CA 0.389 62.748 62.300 0.099 0.000 1.077 455 V CB -0.684 31.190 31.823 0.085 0.000 1.054 455 V HN 0.142 nan 8.190 nan 0.000 0.477 456 Y N 4.523 124.869 120.300 0.076 0.000 2.496 456 Y HA 0.619 5.168 4.550 -0.002 0.000 0.331 456 Y C 1.285 177.297 175.900 0.186 0.000 1.140 456 Y CA -1.020 57.128 58.100 0.079 0.000 1.166 456 Y CB 1.546 40.010 38.460 0.007 0.000 1.249 456 Y HN 0.669 nan 8.280 nan 0.000 0.479 457 G N 0.979 109.975 108.800 0.328 0.000 2.744 457 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.257 457 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.257 457 G C -0.342 174.740 174.900 0.304 0.000 1.244 457 G CA -0.579 44.671 45.100 0.250 0.000 0.916 457 G HN 0.778 nan 8.290 nan 0.000 0.564 458 N N -1.540 117.254 118.700 0.158 0.000 2.235 458 N HA 0.159 4.898 4.740 -0.001 0.000 0.231 458 N C -0.002 175.523 175.510 0.025 0.000 1.330 458 N CA -0.063 53.012 53.050 0.043 0.000 0.898 458 N CB 0.561 39.040 38.487 -0.014 0.000 1.151 458 N HN 0.281 nan 8.380 nan 0.000 0.472 459 I N 0.102 120.553 120.570 -0.198 0.000 2.607 459 I HA 0.376 4.545 4.170 -0.001 0.000 0.305 459 I C -0.101 175.868 176.117 -0.247 0.000 0.995 459 I CA -0.938 60.202 61.300 -0.267 0.000 1.148 459 I CB 1.659 39.238 38.000 -0.701 0.000 1.323 459 I HN 0.443 nan 8.210 nan 0.000 0.461 460 A N 3.640 126.314 122.820 -0.244 0.000 2.252 460 A HA 0.589 4.908 4.320 -0.001 0.000 0.309 460 A C -0.168 177.321 177.584 -0.158 0.000 1.285 460 A CA -0.239 51.598 52.037 -0.333 0.000 0.900 460 A CB 0.744 19.306 19.000 -0.730 0.000 1.157 460 A HN 0.716 nan 8.150 nan 0.000 0.536 461 T N 1.071 115.544 114.554 -0.135 0.000 2.927 461 T HA 0.546 4.896 4.350 -0.001 0.000 0.286 461 T C -0.283 174.464 174.700 0.077 0.000 1.040 461 T CA -0.308 61.760 62.100 -0.053 0.000 1.010 461 T CB 0.545 69.340 68.868 -0.121 0.000 1.177 461 T HN 0.496 nan 8.240 nan 0.000 0.546 462 Y N 1.647 121.946 120.300 -0.002 0.000 2.262 462 Y HA 0.493 5.043 4.550 -0.000 0.000 0.368 462 Y C 0.523 176.442 175.900 0.032 0.000 1.352 462 Y CA -0.435 57.682 58.100 0.029 0.000 1.760 462 Y CB 0.544 39.029 38.460 0.042 0.000 1.627 462 Y HN 0.755 nan 8.280 nan 0.000 0.606 463 N N 1.234 119.604 118.700 -0.551 0.000 3.304 463 N HA 0.026 4.766 4.740 -0.001 0.000 0.187 463 N C 0.168 175.585 175.510 -0.155 0.000 1.482 463 N CA -0.014 52.911 53.050 -0.209 0.000 0.785 463 N CB -0.718 37.697 38.487 -0.121 0.000 1.619 463 N HN 0.588 nan 8.380 nan 0.000 0.624 464 F N 0.044 119.822 119.950 -0.286 0.000 2.079 464 F HA -0.338 4.188 4.527 -0.002 0.000 0.296 464 F C 1.551 177.296 175.800 -0.092 0.000 1.084 464 F CA 1.016 58.973 58.000 -0.072 0.000 1.236 464 F CB -0.363 38.719 39.000 0.137 0.000 0.984 464 F HN 0.247 nan 8.300 nan 0.000 0.488 465 E N 2.146 122.248 120.200 -0.163 0.000 2.110 465 E HA -0.289 4.061 4.350 -0.001 0.000 0.225 465 E C 1.178 177.689 176.600 -0.149 0.000 1.063 465 E CA 2.364 58.574 56.400 -0.318 0.000 0.906 465 E CB -0.869 28.693 29.700 -0.231 0.000 0.795 465 E HN 0.775 nan 8.360 nan 0.000 0.479 466 N N -1.401 117.234 118.700 -0.107 0.000 2.351 466 N HA 0.227 4.966 4.740 -0.001 0.000 0.254 466 N C 0.235 175.688 175.510 -0.096 0.000 1.241 466 N CA 0.531 53.532 53.050 -0.082 0.000 0.883 466 N CB 0.709 39.158 38.487 -0.064 0.000 1.202 466 N HN 0.173 nan 8.380 nan 0.000 0.512 467 G N 1.009 109.707 108.800 -0.171 0.000 2.357 467 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.282 467 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.282 467 G C -0.286 174.497 174.900 -0.195 0.000 0.910 467 G CA 0.443 45.380 45.100 -0.273 0.000 1.267 467 G HN 0.712 nan 8.290 nan 0.000 0.476 468 R N -0.482 119.861 120.500 -0.261 0.000 2.803 468 R HA 0.616 4.956 4.340 -0.001 0.000 0.276 468 R C -0.418 175.836 176.300 -0.078 0.000 0.978 468 R CA -0.921 55.116 56.100 -0.105 0.000 0.939 468 R CB 1.702 31.960 30.300 -0.070 0.000 1.179 468 R HN 0.103 nan 8.270 nan 0.000 0.472 469 V N 4.448 124.369 119.914 0.013 0.000 2.334 469 V HA 0.380 4.500 4.120 -0.001 0.000 0.267 469 V C 0.187 176.267 176.094 -0.024 0.000 1.040 469 V CA -0.330 61.993 62.300 0.038 0.000 0.866 469 V CB 0.839 32.715 31.823 0.089 0.000 1.019 469 V HN 0.661 nan 8.190 nan 0.000 0.468 470 R N 3.562 124.027 120.500 -0.057 0.000 2.832 470 R HA 0.744 5.084 4.340 -0.001 0.000 0.271 470 R C -1.385 174.830 176.300 -0.142 0.000 0.996 470 R CA -0.663 55.388 56.100 -0.083 0.000 0.977 470 R CB 2.196 32.457 30.300 -0.064 0.000 1.168 470 R HN 0.434 nan 8.270 nan 0.000 0.482 471 V N 3.061 122.891 119.914 -0.139 0.000 2.288 471 V HA 0.113 4.232 4.120 -0.001 0.000 0.266 471 V C -0.471 175.555 176.094 -0.114 0.000 1.048 471 V CA -0.642 61.560 62.300 -0.162 0.000 0.842 471 V CB 0.707 32.455 31.823 -0.126 0.000 1.064 471 V HN 0.730 nan 8.190 nan 0.000 0.472 472 D N 3.673 123.993 120.400 -0.135 0.000 2.338 472 D HA 0.082 4.722 4.640 -0.001 0.000 0.255 472 D C 1.621 177.857 176.300 -0.107 0.000 1.237 472 D CA 0.327 54.255 54.000 -0.119 0.000 0.883 472 D CB 1.515 42.227 40.800 -0.146 0.000 1.087 472 D HN 0.671 nan 8.370 nan 0.000 0.485 473 T N 0.362 114.870 114.554 -0.076 0.000 3.025 473 T HA -0.033 4.316 4.350 -0.001 0.000 0.270 473 T C 1.746 176.404 174.700 -0.070 0.000 1.126 473 T CA 0.564 62.629 62.100 -0.058 0.000 1.105 473 T CB -0.128 68.716 68.868 -0.039 0.000 0.884 473 T HN 0.375 nan 8.240 nan 0.000 0.522 474 G N 0.188 108.933 108.800 -0.091 0.000 2.777 474 G HA2 0.284 4.243 3.960 -0.001 0.000 0.211 474 G HA3 0.284 4.243 3.960 -0.001 0.000 0.211 474 G C 0.333 175.157 174.900 -0.127 0.000 1.149 474 G CA -0.305 44.736 45.100 -0.099 0.000 0.785 474 G HN 0.523 nan 8.290 nan 0.000 0.536 475 S N 0.652 116.256 115.700 -0.159 0.000 2.733 475 S HA 0.394 4.863 4.470 -0.001 0.000 0.307 475 S C -1.058 173.396 174.600 -0.243 0.000 1.127 475 S CA -0.830 57.242 58.200 -0.213 0.000 1.097 475 S CB 1.427 64.459 63.200 -0.280 0.000 1.003 475 S HN 0.304 nan 8.310 nan 0.000 0.477 476 N N 1.491 120.080 118.700 -0.185 0.000 2.321 476 N HA 0.241 4.980 4.740 -0.001 0.000 0.299 476 N C 0.462 175.902 175.510 -0.116 0.000 1.048 476 N CA -0.732 52.236 53.050 -0.136 0.000 0.836 476 N CB 0.877 39.356 38.487 -0.014 0.000 1.269 476 N HN 0.572 nan 8.380 nan 0.000 0.486 477 W N 1.928 123.233 121.300 0.009 0.000 2.290 477 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 477 W C 2.252 178.744 176.519 -0.045 0.000 1.238 477 W CA 0.970 58.311 57.345 -0.007 0.000 1.255 477 W CB -0.663 28.788 29.460 -0.014 0.000 1.145 477 W HN 0.521 nan 8.180 nan 0.000 0.506 478 S N -0.054 115.740 115.700 0.157 0.000 2.461 478 S HA -0.240 4.229 4.470 -0.001 0.000 0.246 478 S C 1.380 176.003 174.600 0.038 0.000 1.007 478 S CA 1.798 60.036 58.200 0.063 0.000 0.976 478 S CB -0.334 62.891 63.200 0.042 0.000 0.763 478 S HN 0.482 nan 8.310 nan 0.000 0.508 479 E N -0.008 120.205 120.200 0.022 0.000 2.094 479 E HA 0.069 4.418 4.350 -0.001 0.000 0.193 479 E C 0.107 176.708 176.600 0.002 0.000 0.950 479 E CA 0.489 56.884 56.400 -0.008 0.000 0.842 479 E CB 0.245 29.917 29.700 -0.047 0.000 0.816 479 E HN 0.161 nan 8.360 nan 0.000 0.465 480 V N 2.724 122.634 119.914 -0.006 0.000 2.154 480 V HA 0.178 4.298 4.120 -0.001 0.000 0.265 480 V C 0.333 176.512 176.094 0.141 0.000 1.293 480 V CA 0.269 62.578 62.300 0.015 0.000 1.205 480 V CB 0.517 32.296 31.823 -0.072 0.000 1.306 480 V HN 0.243 nan 8.190 nan 0.000 0.479 481 L N 2.357 123.669 121.223 0.148 0.000 2.481 481 L HA 0.260 4.599 4.340 -0.001 0.000 0.253 481 L C -1.278 175.657 176.870 0.107 0.000 1.071 481 L CA 0.428 55.394 54.840 0.210 0.000 1.189 481 L CB 0.889 43.097 42.059 0.249 0.000 2.356 481 L HN 0.353 nan 8.230 nan 0.000 0.545 482 P HA -0.151 nan 4.420 nan 0.000 0.215 482 P C 0.970 178.288 177.300 0.030 0.000 1.153 482 P CA 1.269 64.395 63.100 0.044 0.000 0.853 482 P CB 0.051 31.770 31.700 0.032 0.000 0.788 483 Q N -0.489 119.328 119.800 0.029 0.000 2.062 483 Q HA -0.198 4.142 4.340 -0.001 0.000 0.209 483 Q C 2.149 178.150 176.000 0.001 0.000 0.996 483 Q CA 1.562 57.376 55.803 0.017 0.000 0.859 483 Q CB -1.616 27.136 28.738 0.023 0.000 0.920 483 Q HN 0.283 nan 8.270 nan 0.000 0.415 484 I N 1.404 121.969 120.570 -0.009 0.000 2.113 484 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 484 I C 2.367 178.427 176.117 -0.094 0.000 1.064 484 I CA 1.686 62.937 61.300 -0.083 0.000 1.320 484 I CB -0.716 37.172 38.000 -0.187 0.000 1.028 484 I HN 0.298 nan 8.210 nan 0.000 0.406 485 Q N -0.233 119.535 119.800 -0.054 0.000 2.369 485 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 485 Q C 1.315 177.317 176.000 0.003 0.000 0.963 485 Q CA 0.743 56.537 55.803 -0.016 0.000 0.894 485 Q CB -0.046 28.713 28.738 0.034 0.000 0.965 485 Q HN 0.519 nan 8.270 nan 0.000 0.475 486 E N 0.221 120.421 120.200 0.000 0.000 2.481 486 E HA 0.013 4.362 4.350 -0.001 0.000 0.198 486 E C 0.581 177.181 176.600 -0.000 0.000 1.027 486 E CA 0.535 56.938 56.400 0.006 0.000 0.900 486 E CB 1.063 30.769 29.700 0.009 0.000 0.993 486 E HN 0.310 nan 8.360 nan 0.000 0.482 487 T N -1.733 112.815 114.554 -0.010 0.000 3.967 487 T HA 0.235 4.585 4.350 -0.001 0.000 0.262 487 T C 0.032 174.719 174.700 -0.022 0.000 0.966 487 T CA -0.345 61.749 62.100 -0.010 0.000 1.169 487 T CB -0.168 68.698 68.868 -0.003 0.000 1.038 487 T HN 0.009 nan 8.240 nan 0.000 0.541 488 T N -1.638 112.899 114.554 -0.027 0.000 2.665 488 T HA 0.829 5.178 4.350 -0.001 0.000 0.303 488 T C -1.337 173.350 174.700 -0.022 0.000 1.334 488 T CA -0.579 61.497 62.100 -0.040 0.000 1.011 488 T CB 1.372 70.191 68.868 -0.082 0.000 1.573 488 T HN 0.799 nan 8.240 nan 0.000 0.492 489 A N 0.812 123.617 122.820 -0.025 0.000 2.331 489 A HA 0.809 5.128 4.320 -0.001 0.000 0.320 489 A C -0.125 177.464 177.584 0.007 0.000 1.138 489 A CA -0.853 51.184 52.037 0.001 0.000 0.790 489 A CB 1.126 20.124 19.000 -0.004 0.000 1.206 489 A HN 0.826 nan 8.150 nan 0.000 0.470 490 R N 2.977 123.503 120.500 0.044 0.000 2.346 490 R HA 0.640 4.980 4.340 -0.001 0.000 0.311 490 R C -1.576 174.761 176.300 0.061 0.000 0.983 490 R CA -0.308 55.824 56.100 0.055 0.000 0.880 490 R CB 0.521 30.870 30.300 0.082 0.000 1.100 490 R HN 0.716 nan 8.270 nan 0.000 0.453 491 I N 5.914 126.533 120.570 0.082 0.000 2.478 491 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 491 I C -0.304 175.899 176.117 0.143 0.000 1.042 491 I CA -0.881 60.484 61.300 0.108 0.000 1.067 491 I CB 2.067 40.205 38.000 0.229 0.000 1.233 491 I HN 0.374 nan 8.210 nan 0.000 0.431 492 I N 6.749 127.259 120.570 -0.100 0.000 2.306 492 I HA 0.295 4.465 4.170 -0.001 0.000 0.288 492 I C -0.516 175.470 176.117 -0.218 0.000 1.036 492 I CA -0.233 60.950 61.300 -0.194 0.000 1.221 492 I CB 0.496 38.194 38.000 -0.503 0.000 1.385 492 I HN 0.354 nan 8.210 nan 0.000 0.472 493 F N 7.823 127.503 119.950 -0.450 0.000 2.538 493 F HA 0.528 5.055 4.527 -0.001 0.000 0.325 493 F C -0.131 175.428 175.800 -0.401 0.000 1.066 493 F CA -0.996 56.590 58.000 -0.690 0.000 0.946 493 F CB 1.619 39.662 39.000 -1.595 0.000 1.199 493 F HN 0.527 nan 8.300 nan 0.000 0.473 494 N N 2.702 120.644 118.700 -1.264 0.000 2.752 494 N HA 0.261 5.001 4.740 -0.001 0.000 0.260 494 N C -0.167 174.712 175.510 -1.051 0.000 1.562 494 N CA -0.217 52.313 53.050 -0.867 0.000 0.788 494 N CB 0.654 38.907 38.487 -0.391 0.000 1.192 494 N HN 0.769 nan 8.380 nan 0.000 0.503 495 G N 1.277 109.186 108.800 -1.485 0.000 2.742 495 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.204 495 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.204 495 G C 1.154 176.078 174.900 0.039 0.000 1.126 495 G CA -0.070 44.664 45.100 -0.610 0.000 0.829 495 G HN 0.301 nan 8.290 nan 0.000 0.574 496 K N -0.039 120.411 120.400 0.084 0.000 2.218 496 K HA -0.011 4.309 4.320 -0.001 0.000 0.205 496 K C 0.302 176.945 176.600 0.071 0.000 1.046 496 K CA 1.340 57.727 56.287 0.166 0.000 0.933 496 K CB 0.042 32.636 32.500 0.157 0.000 0.728 496 K HN 0.271 nan 8.250 nan 0.000 0.454 497 D N -2.573 117.819 120.400 -0.013 0.000 3.734 497 D HA 0.106 4.745 4.640 -0.001 0.000 0.350 497 D C -0.112 176.129 176.300 -0.098 0.000 1.511 497 D CA -0.561 53.422 54.000 -0.028 0.000 0.956 497 D CB 0.393 41.184 40.800 -0.015 0.000 1.470 497 D HN -0.243 nan 8.370 nan 0.000 0.598 498 L N 0.569 121.722 121.223 -0.116 0.000 2.693 498 L HA 0.267 4.606 4.340 -0.001 0.000 0.235 498 L C -0.188 176.607 176.870 -0.125 0.000 1.127 498 L CA 0.240 54.987 54.840 -0.156 0.000 0.914 498 L CB -1.178 40.730 42.059 -0.252 0.000 1.193 498 L HN 0.086 nan 8.230 nan 0.000 0.502 499 N N 1.176 119.812 118.700 -0.107 0.000 2.408 499 N HA 0.237 4.976 4.740 -0.001 0.000 0.257 499 N C -0.107 175.326 175.510 -0.127 0.000 1.064 499 N CA -0.175 52.817 53.050 -0.098 0.000 0.952 499 N CB 0.761 39.217 38.487 -0.052 0.000 1.093 499 N HN 0.058 nan 8.380 nan 0.000 0.490 500 L N 1.964 123.096 121.223 -0.151 0.000 2.737 500 L HA -0.020 4.320 4.340 -0.001 0.000 0.275 500 L C -0.197 176.597 176.870 -0.126 0.000 1.179 500 L CA 0.063 54.792 54.840 -0.183 0.000 0.970 500 L CB -0.565 41.368 42.059 -0.211 0.000 1.268 500 L HN 0.192 nan 8.230 nan 0.000 0.485 501 V N 3.766 123.629 119.914 -0.085 0.000 2.427 501 V HA 0.296 4.415 4.120 -0.001 0.000 0.286 501 V C 0.223 176.381 176.094 0.107 0.000 1.034 501 V CA -0.586 61.738 62.300 0.040 0.000 0.893 501 V CB 1.814 33.728 31.823 0.152 0.000 0.982 501 V HN 0.742 nan 8.190 nan 0.000 0.452 502 E N 4.176 124.418 120.200 0.069 0.000 2.212 502 E HA 0.725 5.074 4.350 -0.001 0.000 0.270 502 E C -1.019 175.642 176.600 0.101 0.000 0.956 502 E CA -0.857 55.589 56.400 0.078 0.000 0.825 502 E CB 1.198 30.908 29.700 0.018 0.000 1.167 502 E HN 0.487 nan 8.360 nan 0.000 0.400 503 R N 2.210 122.769 120.500 0.098 0.000 2.604 503 R HA 0.355 4.694 4.340 -0.001 0.000 0.261 503 R C -1.281 175.017 176.300 -0.004 0.000 1.080 503 R CA -0.672 55.425 56.100 -0.005 0.000 0.917 503 R CB 1.624 31.692 30.300 -0.387 0.000 1.252 503 R HN 0.630 nan 8.270 nan 0.000 0.456 504 R N 1.656 122.133 120.500 -0.038 0.000 2.599 504 R HA 0.589 4.929 4.340 -0.001 0.000 0.295 504 R C -0.288 175.938 176.300 -0.124 0.000 0.963 504 R CA -0.950 55.091 56.100 -0.098 0.000 0.883 504 R CB 1.641 31.817 30.300 -0.207 0.000 1.171 504 R HN 0.285 nan 8.270 nan 0.000 0.450 505 I N 1.448 121.957 120.570 -0.101 0.000 2.525 505 I HA 0.265 4.435 4.170 -0.001 0.000 0.301 505 I C 0.434 176.505 176.117 -0.076 0.000 0.992 505 I CA -0.414 60.822 61.300 -0.106 0.000 1.162 505 I CB 1.878 39.814 38.000 -0.106 0.000 1.332 505 I HN 0.690 nan 8.210 nan 0.000 0.458 506 A N 4.989 127.770 122.820 -0.064 0.000 2.993 506 A HA 0.544 4.864 4.320 -0.001 0.000 0.281 506 A C 0.752 178.320 177.584 -0.027 0.000 1.847 506 A CA 0.098 52.115 52.037 -0.033 0.000 1.470 506 A CB -1.318 17.678 19.000 -0.006 0.000 1.028 506 A HN 0.805 nan 8.150 nan 0.000 0.604 507 A N 1.385 124.187 122.820 -0.029 0.000 2.260 507 A HA 0.668 4.988 4.320 -0.001 0.000 0.278 507 A C 0.571 178.147 177.584 -0.014 0.000 1.269 507 A CA 0.373 52.397 52.037 -0.022 0.000 0.824 507 A CB 0.072 19.059 19.000 -0.021 0.000 1.238 507 A HN 1.851 nan 8.150 nan 0.000 0.507 508 V N -1.887 118.019 119.914 -0.013 0.000 2.962 508 V HA 0.702 4.822 4.120 -0.001 0.000 0.313 508 V C -0.734 175.355 176.094 -0.008 0.000 1.099 508 V CA -1.050 61.245 62.300 -0.008 0.000 0.971 508 V CB 1.972 33.791 31.823 -0.007 0.000 1.028 508 V HN 0.869 nan 8.190 nan 0.000 0.430 509 N N 3.073 121.770 118.700 -0.005 0.000 2.314 509 N HA 0.551 5.291 4.740 -0.001 0.000 0.294 509 N C -1.998 173.510 175.510 -0.005 0.000 1.029 509 N CA -1.909 51.138 53.050 -0.005 0.000 0.845 509 N CB 3.096 41.581 38.487 -0.003 0.000 1.321 509 N HN 0.569 nan 8.380 nan 0.000 0.481 510 P HA -0.008 nan 4.420 nan 0.000 0.218 510 P C 0.810 178.108 177.300 -0.004 0.000 1.152 510 P CA 0.850 63.947 63.100 -0.006 0.000 0.826 510 P CB 0.432 32.126 31.700 -0.009 0.000 0.790 511 S N -0.488 115.210 115.700 -0.004 0.000 2.507 511 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 511 S C 0.844 175.443 174.600 -0.001 0.000 0.988 511 S CA 0.651 58.849 58.200 -0.003 0.000 0.944 511 S CB -0.709 62.489 63.200 -0.004 0.000 0.762 511 S HN 0.221 nan 8.310 nan 0.000 0.526 512 D N 0.794 121.193 120.400 -0.000 0.000 2.392 512 D HA 0.299 4.939 4.640 -0.001 0.000 0.228 512 D C -1.996 174.306 176.300 0.004 0.000 1.074 512 D CA -2.561 51.440 54.000 0.002 0.000 0.838 512 D CB 1.544 42.345 40.800 0.003 0.000 1.067 512 D HN -0.113 nan 8.370 nan 0.000 0.511 513 P HA -0.203 nan 4.420 nan 0.000 0.211 513 P C 1.676 178.982 177.300 0.009 0.000 1.181 513 P CA 0.602 63.706 63.100 0.006 0.000 0.929 513 P CB 0.137 31.841 31.700 0.006 0.000 0.789 514 L N 0.352 121.581 121.223 0.011 0.000 1.991 514 L HA -0.221 4.118 4.340 -0.001 0.000 0.221 514 L C 1.743 178.623 176.870 0.015 0.000 1.079 514 L CA 2.086 56.935 54.840 0.015 0.000 0.778 514 L CB -1.745 40.324 42.059 0.017 0.000 0.893 514 L HN -0.127 nan 8.230 nan 0.000 0.437 515 E N -0.855 119.353 120.200 0.012 0.000 2.527 515 E HA -0.084 4.266 4.350 -0.001 0.000 0.204 515 E C 1.407 178.012 176.600 0.008 0.000 1.132 515 E CA 0.929 57.335 56.400 0.011 0.000 0.905 515 E CB -0.406 29.298 29.700 0.007 0.000 0.875 515 E HN 0.630 nan 8.360 nan 0.000 0.548 516 T N -2.332 112.227 114.554 0.009 0.000 2.990 516 T HA 0.025 4.374 4.350 -0.001 0.000 0.250 516 T C 1.464 176.170 174.700 0.011 0.000 1.041 516 T CA 0.361 62.465 62.100 0.007 0.000 1.010 516 T CB 0.311 69.183 68.868 0.006 0.000 1.003 516 T HN 0.078 nan 8.240 nan 0.000 0.499 517 T N 2.485 117.048 114.554 0.015 0.000 3.098 517 T HA 0.048 4.398 4.350 -0.001 0.000 0.266 517 T C 0.770 175.483 174.700 0.021 0.000 1.145 517 T CA 0.672 62.784 62.100 0.019 0.000 1.092 517 T CB -0.105 68.777 68.868 0.023 0.000 0.908 517 T HN 0.431 nan 8.240 nan 0.000 0.526 518 K N 2.007 122.417 120.400 0.017 0.000 2.168 518 K HA 0.279 4.599 4.320 -0.001 0.000 0.258 518 K C -2.823 173.785 176.600 0.012 0.000 1.010 518 K CA -1.871 54.426 56.287 0.017 0.000 0.929 518 K CB 0.067 32.574 32.500 0.013 0.000 0.998 518 K HN -0.053 nan 8.250 nan 0.000 0.479 519 P HA 0.024 nan 4.420 nan 0.000 0.276 519 P C -0.966 176.333 177.300 -0.003 0.000 1.243 519 P CA -0.101 63.001 63.100 0.004 0.000 0.768 519 P CB 0.438 32.140 31.700 0.003 0.000 0.856 520 D N 2.679 123.076 120.400 -0.005 0.000 2.525 520 D HA 0.007 4.646 4.640 -0.001 0.000 0.235 520 D C 0.084 176.375 176.300 -0.016 0.000 1.137 520 D CA 0.912 54.906 54.000 -0.010 0.000 0.868 520 D CB 0.451 41.246 40.800 -0.009 0.000 1.180 520 D HN 0.200 nan 8.370 nan 0.000 0.465 521 M N 1.668 121.256 119.600 -0.020 0.000 2.456 521 M HA 0.229 4.709 4.480 -0.001 0.000 0.324 521 M C -0.585 175.698 176.300 -0.028 0.000 1.124 521 M CA -0.442 54.842 55.300 -0.027 0.000 0.959 521 M CB 1.957 34.538 32.600 -0.032 0.000 1.692 521 M HN 0.281 nan 8.290 nan 0.000 0.444 522 T N 2.126 116.662 114.554 -0.030 0.000 2.829 522 T HA 0.387 4.736 4.350 -0.001 0.000 0.280 522 T C 0.638 175.321 174.700 -0.028 0.000 0.999 522 T CA -0.925 61.159 62.100 -0.028 0.000 0.983 522 T CB 1.154 70.008 68.868 -0.023 0.000 0.968 522 T HN 0.751 nan 8.240 nan 0.000 0.446 523 L N 2.431 123.642 121.223 -0.020 0.000 2.051 523 L HA -0.054 4.286 4.340 -0.001 0.000 0.214 523 L C 2.443 179.296 176.870 -0.029 0.000 1.076 523 L CA 2.146 56.985 54.840 -0.002 0.000 0.758 523 L CB -0.832 41.254 42.059 0.045 0.000 0.890 523 L HN 0.947 nan 8.230 nan 0.000 0.433 524 K N -0.405 119.976 120.400 -0.030 0.000 1.965 524 K HA -0.303 4.016 4.320 -0.001 0.000 0.218 524 K C 2.114 178.689 176.600 -0.042 0.000 1.048 524 K CA 1.877 58.140 56.287 -0.040 0.000 0.960 524 K CB -0.454 32.038 32.500 -0.014 0.000 0.732 524 K HN 0.341 nan 8.250 nan 0.000 0.444 525 E N 0.276 120.459 120.200 -0.028 0.000 2.164 525 E HA -0.285 4.065 4.350 -0.001 0.000 0.206 525 E C 1.566 178.134 176.600 -0.053 0.000 1.032 525 E CA 1.970 58.351 56.400 -0.031 0.000 0.832 525 E CB -0.383 29.297 29.700 -0.035 0.000 0.742 525 E HN 0.474 nan 8.360 nan 0.000 0.460 526 A N 0.094 122.877 122.820 -0.062 0.000 1.841 526 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 526 A C 2.077 179.625 177.584 -0.060 0.000 1.199 526 A CA 1.823 53.814 52.037 -0.076 0.000 0.621 526 A CB -1.012 17.955 19.000 -0.056 0.000 0.835 526 A HN 0.321 nan 8.150 nan 0.000 0.445 527 L N -0.117 121.053 121.223 -0.089 0.000 2.556 527 L HA -0.177 4.162 4.340 -0.001 0.000 0.230 527 L C 2.247 179.165 176.870 0.080 0.000 1.163 527 L CA 1.704 56.464 54.840 -0.134 0.000 0.819 527 L CB -0.452 41.191 42.059 -0.695 0.000 0.939 527 L HN 0.394 nan 8.230 nan 0.000 0.452 528 K N -0.364 120.072 120.400 0.060 0.000 2.067 528 K HA 0.046 4.366 4.320 -0.001 0.000 0.203 528 K C 1.968 178.622 176.600 0.091 0.000 1.048 528 K CA 1.417 57.781 56.287 0.127 0.000 0.954 528 K CB -0.036 32.506 32.500 0.069 0.000 0.737 528 K HN 0.373 nan 8.250 nan 0.000 0.444 529 I N -2.043 118.517 120.570 -0.017 0.000 2.585 529 I HA 0.106 4.276 4.170 -0.001 0.000 0.254 529 I C 2.391 178.425 176.117 -0.138 0.000 1.129 529 I CA 0.632 61.880 61.300 -0.086 0.000 1.455 529 I CB -0.480 37.363 38.000 -0.263 0.000 1.111 529 I HN -0.117 nan 8.210 nan 0.000 0.433 530 A N 1.771 124.468 122.820 -0.205 0.000 1.883 530 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 530 A C 1.864 179.027 177.584 -0.702 0.000 1.186 530 A CA 2.131 53.874 52.037 -0.491 0.000 0.624 530 A CB -0.847 17.821 19.000 -0.554 0.000 0.822 530 A HN 0.561 nan 8.150 nan 0.000 0.444 531 F N -3.384 116.601 119.950 0.058 0.000 2.640 531 F HA 0.451 4.978 4.527 -0.001 0.000 0.285 531 F C 1.689 177.646 175.800 0.262 0.000 1.031 531 F CA 0.561 58.651 58.000 0.149 0.000 1.240 531 F CB 0.568 39.611 39.000 0.072 0.000 1.011 531 F HN 0.384 nan 8.300 nan 0.000 0.656 532 G N -0.011 109.053 108.800 0.441 0.000 2.200 532 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.145 532 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.145 532 G C -0.121 174.977 174.900 0.331 0.000 1.021 532 G CA -0.923 44.375 45.100 0.330 0.000 0.720 532 G HN 0.003 nan 8.290 nan 0.000 0.494 533 F N 2.546 122.638 119.950 0.237 0.000 2.595 533 F HA 0.362 4.888 4.527 -0.001 0.000 0.359 533 F C 1.172 177.034 175.800 0.103 0.000 1.147 533 F CA 0.587 58.701 58.000 0.189 0.000 1.341 533 F CB 0.578 39.618 39.000 0.067 0.000 1.104 533 F HN 0.418 nan 8.300 nan 0.000 0.603 534 N N 0.993 119.825 118.700 0.220 0.000 2.571 534 N HA 0.310 5.049 4.740 -0.001 0.000 0.273 534 N C -1.650 173.942 175.510 0.136 0.000 1.340 534 N CA -0.941 52.193 53.050 0.141 0.000 0.789 534 N CB 1.561 40.090 38.487 0.070 0.000 1.514 534 N HN 0.548 nan 8.380 nan 0.000 0.499 535 E N 0.186 120.447 120.200 0.102 0.000 2.546 535 E HA 0.272 4.622 4.350 -0.001 0.000 0.227 535 E C -1.758 174.884 176.600 0.069 0.000 1.009 535 E CA -1.513 54.942 56.400 0.092 0.000 0.813 535 E CB 1.305 31.055 29.700 0.084 0.000 1.269 535 E HN 0.454 nan 8.360 nan 0.000 0.432 536 P HA -0.130 nan 4.420 nan 0.000 0.211 536 P C 0.169 177.496 177.300 0.045 0.000 1.179 536 P CA 1.241 64.369 63.100 0.047 0.000 0.910 536 P CB 0.262 31.987 31.700 0.042 0.000 0.785 537 N N -2.283 116.445 118.700 0.048 0.000 2.338 537 N HA 0.305 5.044 4.740 -0.001 0.000 0.251 537 N C 0.368 175.906 175.510 0.047 0.000 1.199 537 N CA 0.463 53.539 53.050 0.042 0.000 0.879 537 N CB 0.860 39.370 38.487 0.037 0.000 1.159 537 N HN 0.149 nan 8.380 nan 0.000 0.514 538 G N 1.024 109.858 108.800 0.055 0.000 2.179 538 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 538 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 538 G C -0.430 174.512 174.900 0.070 0.000 0.990 538 G CA -0.568 44.566 45.100 0.058 0.000 0.646 538 G HN 0.383 nan 8.290 nan 0.000 0.517 539 N N 0.355 119.105 118.700 0.082 0.000 2.446 539 N HA 0.476 5.216 4.740 -0.001 0.000 0.265 539 N C -0.413 175.182 175.510 0.142 0.000 0.975 539 N CA -0.822 52.291 53.050 0.105 0.000 0.928 539 N CB 1.884 40.430 38.487 0.098 0.000 1.160 539 N HN 0.117 nan 8.380 nan 0.000 0.495 540 L N 3.938 125.262 121.223 0.167 0.000 2.574 540 L HA -0.018 4.322 4.340 -0.001 0.000 0.281 540 L C 0.369 177.449 176.870 0.350 0.000 1.212 540 L CA 0.571 55.550 54.840 0.230 0.000 1.082 540 L CB -0.921 41.253 42.059 0.191 0.000 1.362 540 L HN 0.565 nan 8.230 nan 0.000 0.451 541 Q N 2.977 122.964 119.800 0.312 0.000 2.385 541 Q HA 0.391 4.730 4.340 -0.001 0.000 0.262 541 Q C -1.397 174.696 176.000 0.154 0.000 1.050 541 Q CA -0.919 55.071 55.803 0.311 0.000 0.903 541 Q CB 1.405 30.258 28.738 0.192 0.000 1.325 541 Q HN 0.409 nan 8.270 nan 0.000 0.485 542 Y N 0.730 120.915 120.300 -0.191 0.000 2.426 542 Y HA 0.205 4.755 4.550 -0.001 0.000 0.325 542 Y C -0.620 175.181 175.900 -0.166 0.000 0.989 542 Y CA -0.420 57.337 58.100 -0.573 0.000 1.284 542 Y CB 0.879 38.599 38.460 -1.233 0.000 1.104 542 Y HN 0.949 nan 8.280 nan 0.000 0.481 543 Q N 3.874 123.342 119.800 -0.553 0.000 2.426 543 Q HA -0.327 4.013 4.340 -0.001 0.000 0.254 543 Q C 1.037 176.955 176.000 -0.137 0.000 1.017 543 Q CA 1.420 56.996 55.803 -0.378 0.000 1.083 543 Q CB -1.349 27.062 28.738 -0.544 0.000 1.552 543 Q HN 1.238 nan 8.270 nan 0.000 0.532 544 G N -0.711 108.062 108.800 -0.046 0.000 3.330 544 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.197 544 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.197 544 G C -0.214 174.749 174.900 0.105 0.000 1.284 544 G CA -0.261 44.857 45.100 0.031 0.000 0.921 544 G HN 0.145 nan 8.290 nan 0.000 0.466 545 K N 1.771 122.283 120.400 0.187 0.000 2.382 545 K HA 0.358 4.677 4.320 -0.001 0.000 0.275 545 K C -0.730 176.094 176.600 0.373 0.000 1.009 545 K CA -0.100 56.358 56.287 0.285 0.000 0.970 545 K CB 0.990 33.759 32.500 0.449 0.000 0.934 545 K HN 0.316 nan 8.250 nan 0.000 0.479 546 D N 2.440 123.033 120.400 0.322 0.000 2.256 546 D HA -0.007 4.633 4.640 -0.001 0.000 0.250 546 D C 0.926 177.558 176.300 0.553 0.000 1.093 546 D CA -0.411 53.796 54.000 0.345 0.000 0.882 546 D CB 1.054 41.971 40.800 0.194 0.000 1.185 546 D HN 0.374 nan 8.370 nan 0.000 0.437 547 I N 3.565 124.488 120.570 0.589 0.000 2.597 547 I HA -0.283 3.887 4.170 -0.001 0.000 0.262 547 I C 1.940 178.510 176.117 0.756 0.000 1.194 547 I CA 2.007 63.725 61.300 0.697 0.000 1.437 547 I CB -0.424 37.851 38.000 0.459 0.000 1.096 547 I HN 0.533 nan 8.210 nan 0.000 0.451 548 T N -3.590 111.213 114.554 0.414 0.000 3.113 548 T HA 0.064 4.413 4.350 -0.001 0.000 0.256 548 T C 1.354 176.106 174.700 0.087 0.000 1.131 548 T CA 0.500 62.606 62.100 0.009 0.000 1.074 548 T CB -0.448 68.251 68.868 -0.281 0.000 0.944 548 T HN 0.510 nan 8.240 nan 0.000 0.516 549 E N 0.247 120.563 120.200 0.192 0.000 2.465 549 E HA 0.229 4.578 4.350 -0.001 0.000 0.191 549 E C -0.924 175.484 176.600 -0.320 0.000 1.053 549 E CA -0.108 56.215 56.400 -0.129 0.000 0.869 549 E CB 0.128 29.644 29.700 -0.306 0.000 0.977 549 E HN 0.557 nan 8.360 nan 0.000 0.483 550 F N 0.233 120.394 119.950 0.352 0.000 2.551 550 F HA 0.270 4.797 4.527 -0.001 0.000 0.316 550 F C 0.092 176.140 175.800 0.414 0.000 1.089 550 F CA -1.530 56.681 58.000 0.353 0.000 0.915 550 F CB 1.356 40.568 39.000 0.354 0.000 1.186 550 F HN -0.276 nan 8.300 nan 0.000 0.456 551 D N 1.314 121.982 120.400 0.447 0.000 2.256 551 D HA 0.328 4.967 4.640 -0.001 0.000 0.250 551 D C -1.247 175.200 176.300 0.245 0.000 1.093 551 D CA 0.040 54.257 54.000 0.360 0.000 0.882 551 D CB 0.581 41.521 40.800 0.233 0.000 1.185 551 D HN 0.170 nan 8.370 nan 0.000 0.437 552 F N 3.043 122.947 119.950 -0.076 0.000 2.391 552 F HA 0.377 4.903 4.527 -0.001 0.000 0.359 552 F C 0.322 175.774 175.800 -0.580 0.000 1.122 552 F CA -0.667 57.121 58.000 -0.354 0.000 1.120 552 F CB 0.790 39.541 39.000 -0.415 0.000 1.142 552 F HN 0.191 nan 8.300 nan 0.000 0.483 553 N N 4.713 123.115 118.700 -0.496 0.000 2.399 553 N HA 0.388 5.127 4.740 -0.001 0.000 0.280 553 N C -1.154 174.137 175.510 -0.365 0.000 1.008 553 N CA -0.297 52.531 53.050 -0.371 0.000 0.894 553 N CB 1.783 40.228 38.487 -0.069 0.000 1.273 553 N HN 0.189 nan 8.380 nan 0.000 0.486 554 F N 0.051 120.112 119.950 0.185 0.000 2.572 554 F HA 0.342 4.868 4.527 -0.001 0.000 0.342 554 F C 0.921 176.805 175.800 0.141 0.000 1.064 554 F CA -1.097 57.014 58.000 0.186 0.000 1.008 554 F CB 0.620 39.695 39.000 0.125 0.000 1.303 554 F HN 0.374 nan 8.300 nan 0.000 0.492 555 D N -1.115 119.470 120.400 0.309 0.000 2.388 555 D HA 0.182 4.821 4.640 -0.001 0.000 0.254 555 D C 0.875 177.207 176.300 0.054 0.000 1.111 555 D CA -0.612 53.405 54.000 0.028 0.000 0.993 555 D CB 0.509 41.265 40.800 -0.073 0.000 1.118 555 D HN 0.636 nan 8.370 nan 0.000 0.502 556 Q N -0.857 118.933 119.800 -0.017 0.000 2.156 556 Q HA -0.322 4.017 4.340 -0.001 0.000 0.211 556 Q C 1.563 177.572 176.000 0.015 0.000 0.995 556 Q CA 1.817 57.624 55.803 0.005 0.000 0.877 556 Q CB 0.065 28.790 28.738 -0.022 0.000 0.920 556 Q HN 0.500 nan 8.270 nan 0.000 0.416 557 Q N -0.510 119.294 119.800 0.008 0.000 1.896 557 Q HA -0.079 4.260 4.340 -0.001 0.000 0.205 557 Q C 2.250 178.253 176.000 0.005 0.000 0.978 557 Q CA 1.875 57.680 55.803 0.004 0.000 0.850 557 Q CB -1.009 27.730 28.738 0.002 0.000 0.908 557 Q HN 0.371 nan 8.270 nan 0.000 0.431 558 T N 1.664 116.231 114.554 0.021 0.000 2.755 558 T HA -0.226 4.124 4.350 -0.001 0.000 0.266 558 T C 1.965 176.597 174.700 -0.114 0.000 1.041 558 T CA 1.739 63.817 62.100 -0.036 0.000 1.147 558 T CB -0.374 68.524 68.868 0.050 0.000 0.847 558 T HN 0.341 nan 8.240 nan 0.000 0.478 559 S N 0.294 116.017 115.700 0.039 0.000 2.365 559 S HA -0.215 4.255 4.470 -0.001 0.000 0.221 559 S C 2.170 176.758 174.600 -0.019 0.000 1.037 559 S CA 1.436 59.684 58.200 0.080 0.000 1.060 559 S CB -0.340 62.945 63.200 0.141 0.000 0.974 559 S HN 0.431 nan 8.310 nan 0.000 0.427 560 Q N 1.346 121.139 119.800 -0.012 0.000 2.002 560 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 560 Q C 2.227 178.191 176.000 -0.059 0.000 0.988 560 Q CA 1.400 57.188 55.803 -0.025 0.000 0.843 560 Q CB -1.280 27.448 28.738 -0.017 0.000 0.908 560 Q HN 0.639 nan 8.270 nan 0.000 0.420 561 N N 0.748 119.404 118.700 -0.074 0.000 2.242 561 N HA -0.175 4.565 4.740 -0.001 0.000 0.191 561 N C 1.589 177.023 175.510 -0.128 0.000 1.005 561 N CA 1.085 54.081 53.050 -0.090 0.000 0.877 561 N CB -0.051 38.382 38.487 -0.090 0.000 0.983 561 N HN 0.315 nan 8.380 nan 0.000 0.439 562 I N -0.211 120.246 120.570 -0.188 0.000 2.927 562 I HA -0.080 4.090 4.170 -0.001 0.000 0.268 562 I C 2.366 178.408 176.117 -0.125 0.000 1.153 562 I CA 0.129 61.295 61.300 -0.224 0.000 1.459 562 I CB -0.151 37.567 38.000 -0.470 0.000 1.149 562 I HN 0.035 nan 8.210 nan 0.000 0.443 563 K N 1.544 121.895 120.400 -0.082 0.000 2.057 563 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 563 K C 1.750 178.331 176.600 -0.032 0.000 1.049 563 K CA 1.586 57.854 56.287 -0.031 0.000 0.931 563 K CB -0.021 32.477 32.500 -0.004 0.000 0.714 563 K HN 0.257 nan 8.250 nan 0.000 0.440 564 N N 0.922 119.599 118.700 -0.039 0.000 2.364 564 N HA -0.155 4.585 4.740 -0.001 0.000 0.183 564 N C 1.635 177.124 175.510 -0.035 0.000 1.022 564 N CA 1.136 54.166 53.050 -0.032 0.000 0.883 564 N CB 0.030 38.498 38.487 -0.033 0.000 0.965 564 N HN 0.449 nan 8.380 nan 0.000 0.438 565 Q N 0.295 120.067 119.800 -0.048 0.000 2.089 565 Q HA 0.134 4.474 4.340 -0.001 0.000 0.195 565 Q C 2.093 178.071 176.000 -0.037 0.000 0.963 565 Q CA 0.477 56.252 55.803 -0.046 0.000 0.834 565 Q CB 0.051 28.751 28.738 -0.063 0.000 0.906 565 Q HN 0.299 nan 8.270 nan 0.000 0.452 566 L N 0.382 121.582 121.223 -0.038 0.000 2.353 566 L HA -0.144 4.196 4.340 -0.001 0.000 0.220 566 L C 2.214 179.075 176.870 -0.015 0.000 1.133 566 L CA 0.572 55.397 54.840 -0.026 0.000 0.798 566 L CB -0.448 41.599 42.059 -0.020 0.000 0.922 566 L HN 0.212 nan 8.230 nan 0.000 0.445 567 A N 0.186 122.996 122.820 -0.016 0.000 1.850 567 A HA -0.106 4.213 4.320 -0.001 0.000 0.212 567 A C 1.903 179.481 177.584 -0.010 0.000 1.208 567 A CA 0.699 52.730 52.037 -0.010 0.000 0.609 567 A CB -0.301 18.693 19.000 -0.010 0.000 0.860 567 A HN 0.366 nan 8.150 nan 0.000 0.448 568 E N -0.342 119.850 120.200 -0.013 0.000 2.461 568 E HA 0.109 4.458 4.350 -0.001 0.000 0.196 568 E C 0.159 176.752 176.600 -0.011 0.000 1.129 568 E CA 0.097 56.490 56.400 -0.012 0.000 0.902 568 E CB -0.131 29.561 29.700 -0.014 0.000 0.963 568 E HN 0.543 nan 8.360 nan 0.000 0.503 569 L N 0.064 121.280 121.223 -0.011 0.000 3.259 569 L HA 0.144 4.483 4.340 -0.001 0.000 0.292 569 L C -0.309 176.558 176.870 -0.006 0.000 1.219 569 L CA -0.464 54.370 54.840 -0.010 0.000 1.035 569 L CB 0.265 42.315 42.059 -0.015 0.000 1.424 569 L HN 0.009 nan 8.230 nan 0.000 0.603 570 N N 2.548 121.246 118.700 -0.004 0.000 2.601 570 N HA -0.165 4.574 4.740 -0.001 0.000 0.298 570 N C -0.296 175.215 175.510 0.002 0.000 1.227 570 N CA 1.175 54.225 53.050 -0.000 0.000 0.732 570 N CB -0.262 38.226 38.487 0.001 0.000 0.964 570 N HN 0.483 nan 8.380 nan 0.000 0.549 571 A N 0.640 123.462 122.820 0.003 0.000 2.590 571 A HA 0.589 4.909 4.320 -0.001 0.000 0.294 571 A C 0.516 178.107 177.584 0.011 0.000 1.046 571 A CA 0.088 52.130 52.037 0.007 0.000 0.684 571 A CB 1.286 20.288 19.000 0.004 0.000 1.279 571 A HN 0.322 nan 8.150 nan 0.000 0.415 572 T N -0.282 114.284 114.554 0.019 0.000 2.959 572 T HA 0.159 4.509 4.350 -0.001 0.000 0.254 572 T C 0.249 174.974 174.700 0.040 0.000 1.003 572 T CA 0.653 62.769 62.100 0.027 0.000 0.950 572 T CB -0.354 68.531 68.868 0.029 0.000 1.090 572 T HN 0.574 nan 8.240 nan 0.000 0.503 573 N N 1.910 120.638 118.700 0.046 0.000 2.469 573 N HA 0.233 4.973 4.740 -0.001 0.000 0.253 573 N C 0.829 176.362 175.510 0.039 0.000 0.970 573 N CA -0.169 52.932 53.050 0.085 0.000 0.940 573 N CB 1.178 39.730 38.487 0.108 0.000 1.128 573 N HN 0.351 nan 8.380 nan 0.000 0.503 574 I N 4.133 124.676 120.570 -0.045 0.000 2.394 574 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 574 I C 0.815 176.782 176.117 -0.251 0.000 1.136 574 I CA 1.064 62.245 61.300 -0.199 0.000 1.425 574 I CB 0.075 37.859 38.000 -0.359 0.000 1.079 574 I HN 0.535 nan 8.210 nan 0.000 0.425 575 Y N 0.974 121.165 120.300 -0.183 0.000 2.384 575 Y HA -0.239 4.310 4.550 -0.001 0.000 0.289 575 Y C 2.513 178.371 175.900 -0.069 0.000 1.152 575 Y CA 1.642 59.656 58.100 -0.144 0.000 1.258 575 Y CB -0.875 37.536 38.460 -0.081 0.000 0.979 575 Y HN 0.204 nan 8.280 nan 0.000 0.549 576 T N -0.717 113.887 114.554 0.084 0.000 2.815 576 T HA -0.089 4.261 4.350 -0.001 0.000 0.244 576 T C 1.792 176.500 174.700 0.013 0.000 1.040 576 T CA 1.406 63.537 62.100 0.051 0.000 1.176 576 T CB -0.773 68.121 68.868 0.044 0.000 0.880 576 T HN 0.217 nan 8.240 nan 0.000 0.414 577 V N 1.336 121.244 119.914 -0.010 0.000 3.593 577 V HA 0.160 4.280 4.120 -0.001 0.000 0.275 577 V C 1.953 178.020 176.094 -0.044 0.000 1.237 577 V CA 0.343 62.630 62.300 -0.022 0.000 1.194 577 V CB -1.680 30.127 31.823 -0.026 0.000 0.949 577 V HN 0.185 nan 8.190 nan 0.000 0.467 578 L N 2.918 124.107 121.223 -0.056 0.000 1.978 578 L HA -0.222 4.117 4.340 -0.001 0.000 0.218 578 L C 2.300 179.145 176.870 -0.041 0.000 1.075 578 L CA 2.658 57.450 54.840 -0.080 0.000 0.767 578 L CB -0.820 41.197 42.059 -0.070 0.000 0.890 578 L HN 0.762 nan 8.230 nan 0.000 0.434 579 D N -0.911 119.478 120.400 -0.018 0.000 2.403 579 D HA -0.142 4.498 4.640 -0.001 0.000 0.260 579 D C 0.563 176.855 176.300 -0.013 0.000 1.243 579 D CA 0.442 54.437 54.000 -0.010 0.000 0.918 579 D CB -0.271 40.532 40.800 0.005 0.000 0.939 579 D HN 0.471 nan 8.370 nan 0.000 0.507 580 K N 0.275 120.661 120.400 -0.023 0.000 2.665 580 K HA 0.197 4.516 4.320 -0.001 0.000 0.194 580 K C -0.425 176.155 176.600 -0.034 0.000 1.135 580 K CA -0.478 55.795 56.287 -0.023 0.000 1.089 580 K CB 1.227 33.716 32.500 -0.018 0.000 0.817 580 K HN 0.039 nan 8.250 nan 0.000 0.506 581 I N 2.549 123.094 120.570 -0.041 0.000 2.312 581 I HA 0.210 4.380 4.170 -0.001 0.000 0.290 581 I C -0.009 176.078 176.117 -0.049 0.000 1.008 581 I CA -0.825 60.442 61.300 -0.055 0.000 1.226 581 I CB 0.946 38.906 38.000 -0.066 0.000 1.371 581 I HN -0.133 nan 8.210 nan 0.000 0.468 582 K N 7.293 127.661 120.400 -0.052 0.000 2.316 582 K HA 0.395 4.715 4.320 -0.001 0.000 0.289 582 K C -0.326 176.242 176.600 -0.053 0.000 1.070 582 K CA -0.359 55.901 56.287 -0.045 0.000 0.928 582 K CB 1.047 33.524 32.500 -0.039 0.000 1.039 582 K HN 0.511 nan 8.250 nan 0.000 0.480 583 L N 3.919 125.117 121.223 -0.043 0.000 2.278 583 L HA 0.233 4.572 4.340 -0.001 0.000 0.287 583 L C 0.415 177.266 176.870 -0.033 0.000 1.072 583 L CA -0.246 54.570 54.840 -0.041 0.000 0.819 583 L CB 0.320 42.361 42.059 -0.029 0.000 1.176 583 L HN 0.483 nan 8.230 nan 0.000 0.435 584 N N 1.781 120.460 118.700 -0.034 0.000 2.456 584 N HA 0.552 5.291 4.740 -0.001 0.000 0.296 584 N C -0.145 175.357 175.510 -0.014 0.000 1.102 584 N CA -0.791 52.245 53.050 -0.024 0.000 0.924 584 N CB 1.701 40.172 38.487 -0.027 0.000 1.186 584 N HN 0.675 nan 8.380 nan 0.000 0.492 585 A N 1.333 124.147 122.820 -0.010 0.000 2.583 585 A HA -0.013 4.307 4.320 -0.001 0.000 0.231 585 A C 0.650 178.236 177.584 0.004 0.000 1.065 585 A CA 0.539 52.573 52.037 -0.005 0.000 0.760 585 A CB -0.112 18.886 19.000 -0.005 0.000 1.001 585 A HN 0.989 nan 8.150 nan 0.000 0.509 586 K N -1.330 119.079 120.400 0.014 0.000 3.500 586 K HA -0.187 4.132 4.320 -0.001 0.000 0.313 586 K C 0.186 176.815 176.600 0.050 0.000 1.338 586 K CA 1.351 57.657 56.287 0.032 0.000 0.963 586 K CB -1.759 30.755 32.500 0.022 0.000 1.267 586 K HN 0.786 nan 8.250 nan 0.000 0.448 587 M N 1.676 121.301 119.600 0.041 0.000 2.217 587 M HA 0.132 4.611 4.480 -0.001 0.000 0.354 587 M C -0.584 175.784 176.300 0.114 0.000 1.225 587 M CA 0.453 55.787 55.300 0.057 0.000 1.137 587 M CB 0.538 33.147 32.600 0.015 0.000 1.576 587 M HN 0.115 nan 8.290 nan 0.000 0.461 588 N N 5.587 124.403 118.700 0.193 0.000 2.314 588 N HA 0.613 5.352 4.740 -0.001 0.000 0.294 588 N C -1.595 174.128 175.510 0.355 0.000 1.029 588 N CA -0.682 52.539 53.050 0.285 0.000 0.845 588 N CB 2.025 40.798 38.487 0.477 0.000 1.321 588 N HN 0.529 nan 8.380 nan 0.000 0.481 589 I N 1.933 122.641 120.570 0.229 0.000 2.619 589 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 589 I C -1.348 174.729 176.117 -0.066 0.000 1.100 589 I CA -0.850 60.574 61.300 0.206 0.000 1.043 589 I CB 2.380 40.510 38.000 0.218 0.000 1.239 589 I HN 0.273 nan 8.210 nan 0.000 0.420 590 L N 7.679 128.803 121.223 -0.165 0.000 2.337 590 L HA 0.514 4.854 4.340 -0.001 0.000 0.269 590 L C -0.967 175.701 176.870 -0.337 0.000 1.018 590 L CA -0.258 54.417 54.840 -0.276 0.000 0.876 590 L CB 0.684 42.604 42.059 -0.232 0.000 1.236 590 L HN 0.318 nan 8.230 nan 0.000 0.436 591 I N 5.859 126.210 120.570 -0.366 0.000 2.291 591 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 591 I C 0.238 176.322 176.117 -0.055 0.000 1.050 591 I CA -0.096 61.001 61.300 -0.338 0.000 1.245 591 I CB 0.469 38.161 38.000 -0.512 0.000 1.405 591 I HN 0.663 nan 8.210 nan 0.000 0.478 592 R N 3.406 123.939 120.500 0.055 0.000 2.740 592 R HA 0.464 4.804 4.340 -0.001 0.000 0.282 592 R C -0.458 176.135 176.300 0.488 0.000 0.969 592 R CA -0.884 55.294 56.100 0.130 0.000 0.918 592 R CB 1.964 32.116 30.300 -0.246 0.000 1.175 592 R HN 0.375 nan 8.270 nan 0.000 0.464 593 D N 1.910 122.641 120.400 0.552 0.000 2.533 593 D HA -0.080 4.560 4.640 -0.001 0.000 0.236 593 D C 0.137 176.610 176.300 0.287 0.000 1.137 593 D CA 0.543 54.717 54.000 0.291 0.000 0.867 593 D CB 1.114 42.120 40.800 0.344 0.000 1.170 593 D HN 0.659 nan 8.370 nan 0.000 0.474 594 K N 3.571 123.998 120.400 0.044 0.000 2.432 594 K HA -0.027 4.292 4.320 -0.001 0.000 0.196 594 K C 1.854 178.447 176.600 -0.011 0.000 1.038 594 K CA 0.145 56.484 56.287 0.086 0.000 0.986 594 K CB 0.348 32.876 32.500 0.048 0.000 0.782 594 K HN 0.365 nan 8.250 nan 0.000 0.485 595 R N 0.013 120.429 120.500 -0.141 0.000 2.082 595 R HA -0.072 4.267 4.340 -0.001 0.000 0.228 595 R C 0.504 176.584 176.300 -0.367 0.000 1.140 595 R CA 1.167 57.044 56.100 -0.373 0.000 0.920 595 R CB -0.419 29.415 30.300 -0.777 0.000 0.828 595 R HN 0.004 nan 8.270 nan 0.000 0.430 596 F N 0.335 120.178 119.950 -0.177 0.000 2.403 596 F HA 0.175 4.702 4.527 -0.001 0.000 0.320 596 F C 1.181 176.766 175.800 -0.358 0.000 1.176 596 F CA -0.421 57.408 58.000 -0.284 0.000 1.206 596 F CB 0.035 38.829 39.000 -0.344 0.000 1.235 596 F HN 0.012 nan 8.300 nan 0.000 0.565 597 H N -0.998 117.948 119.070 -0.207 0.000 2.544 597 H HA 0.334 4.889 4.556 -0.001 0.000 0.365 597 H C -1.233 173.839 175.328 -0.427 0.000 1.268 597 H CA -0.555 55.357 56.048 -0.226 0.000 1.400 597 H CB 0.854 30.570 29.762 -0.077 0.000 1.538 597 H HN 0.429 nan 8.280 nan 0.000 0.597 598 Y N 0.366 120.772 120.300 0.177 0.000 2.545 598 Y HA 0.080 4.630 4.550 -0.001 0.000 0.348 598 Y C 0.194 176.138 175.900 0.074 0.000 1.002 598 Y CA -1.052 57.109 58.100 0.101 0.000 1.039 598 Y CB 1.263 39.770 38.460 0.078 0.000 1.271 598 Y HN 0.727 nan 8.280 nan 0.000 0.467 599 D N 0.301 120.851 120.400 0.251 0.000 2.406 599 D HA 0.188 4.828 4.640 -0.001 0.000 0.288 599 D C 1.092 177.471 176.300 0.131 0.000 1.186 599 D CA -0.201 53.888 54.000 0.149 0.000 1.098 599 D CB 0.301 41.162 40.800 0.102 0.000 1.160 599 D HN 0.499 nan 8.370 nan 0.000 0.561 600 R N -1.081 119.475 120.500 0.094 0.000 2.173 600 R HA 0.092 4.431 4.340 -0.001 0.000 0.208 600 R C 0.574 176.914 176.300 0.066 0.000 1.035 600 R CA 0.440 56.588 56.100 0.080 0.000 1.004 600 R CB -0.071 30.261 30.300 0.052 0.000 0.917 600 R HN 0.304 nan 8.270 nan 0.000 0.462 601 N N 0.890 119.624 118.700 0.057 0.000 2.270 601 N HA 0.065 4.804 4.740 -0.001 0.000 0.198 601 N C -0.858 174.675 175.510 0.039 0.000 1.117 601 N CA 0.018 53.093 53.050 0.042 0.000 0.845 601 N CB 0.499 38.999 38.487 0.023 0.000 0.980 601 N HN 0.116 nan 8.380 nan 0.000 0.486 602 N N 0.520 119.248 118.700 0.046 0.000 2.726 602 N HA -0.161 4.578 4.740 -0.001 0.000 0.253 602 N C -1.092 174.408 175.510 -0.016 0.000 1.059 602 N CA 0.718 53.741 53.050 -0.045 0.000 0.701 602 N CB -1.317 37.103 38.487 -0.111 0.000 0.899 602 N HN 0.364 nan 8.380 nan 0.000 0.548 603 I N -0.709 119.950 120.570 0.148 0.000 2.693 603 I HA 0.536 4.705 4.170 -0.001 0.000 0.303 603 I C 0.892 177.163 176.117 0.258 0.000 1.025 603 I CA -1.262 60.120 61.300 0.137 0.000 1.086 603 I CB 1.709 39.739 38.000 0.050 0.000 1.268 603 I HN 0.134 nan 8.210 nan 0.000 0.440 604 A N 4.018 126.897 122.820 0.098 0.000 2.535 604 A HA 0.306 4.625 4.320 -0.001 0.000 0.290 604 A C 0.832 178.362 177.584 -0.089 0.000 1.270 604 A CA -0.109 51.871 52.037 -0.095 0.000 0.937 604 A CB -0.589 18.241 19.000 -0.283 0.000 1.096 604 A HN 0.612 nan 8.150 nan 0.000 0.534 605 V N 2.949 122.827 119.914 -0.061 0.000 2.365 605 V HA 0.423 4.542 4.120 -0.001 0.000 0.232 605 V C 1.347 177.420 176.094 -0.036 0.000 1.065 605 V CA 1.130 63.416 62.300 -0.022 0.000 1.054 605 V CB -1.033 30.810 31.823 0.033 0.000 0.685 605 V HN 1.114 nan 8.190 nan 0.000 0.480 606 G N -1.331 107.448 108.800 -0.036 0.000 2.717 606 G HA2 0.646 4.605 3.960 -0.001 0.000 0.300 606 G HA3 0.646 4.605 3.960 -0.001 0.000 0.300 606 G C -0.716 174.054 174.900 -0.216 0.000 1.424 606 G CA 0.110 45.177 45.100 -0.055 0.000 1.033 606 G HN 0.530 nan 8.290 nan 0.000 0.577 607 A N 1.476 124.213 122.820 -0.138 0.000 2.599 607 A HA 0.755 5.075 4.320 -0.001 0.000 0.257 607 A C 0.130 177.439 177.584 -0.458 0.000 1.641 607 A CA -0.410 51.425 52.037 -0.336 0.000 0.842 607 A CB 0.309 19.129 19.000 -0.301 0.000 1.599 607 A HN 0.568 nan 8.150 nan 0.000 0.585 608 D N -0.525 119.694 120.400 -0.301 0.000 2.253 608 D HA 0.227 4.867 4.640 -0.001 0.000 0.249 608 D C 0.848 177.079 176.300 -0.115 0.000 1.049 608 D CA -0.176 53.715 54.000 -0.181 0.000 0.929 608 D CB 0.979 41.732 40.800 -0.078 0.000 1.176 608 D HN 0.571 nan 8.370 nan 0.000 0.437 609 E N 0.603 120.757 120.200 -0.078 0.000 2.136 609 E HA -0.205 4.144 4.350 -0.001 0.000 0.202 609 E C 1.707 178.284 176.600 -0.039 0.000 1.019 609 E CA 1.345 57.714 56.400 -0.051 0.000 0.819 609 E CB 0.046 29.723 29.700 -0.040 0.000 0.739 609 E HN 0.287 nan 8.360 nan 0.000 0.458 610 S N 0.695 116.370 115.700 -0.042 0.000 2.444 610 S HA -0.208 4.262 4.470 -0.001 0.000 0.225 610 S C 2.257 176.837 174.600 -0.032 0.000 1.042 610 S CA 1.590 59.769 58.200 -0.035 0.000 1.132 610 S CB -0.637 62.538 63.200 -0.042 0.000 1.099 610 S HN 0.101 nan 8.310 nan 0.000 0.417 611 V N 1.910 121.784 119.914 -0.066 0.000 2.317 611 V HA -0.218 3.901 4.120 -0.001 0.000 0.251 611 V C 2.311 178.401 176.094 -0.006 0.000 1.065 611 V CA 1.834 64.087 62.300 -0.078 0.000 1.049 611 V CB -1.155 30.555 31.823 -0.188 0.000 0.651 611 V HN 0.326 nan 8.190 nan 0.000 0.450 612 V N -0.183 119.736 119.914 0.007 0.000 2.220 612 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 612 V C 2.463 178.656 176.094 0.164 0.000 1.049 612 V CA 2.477 64.835 62.300 0.097 0.000 1.003 612 V CB -0.814 31.028 31.823 0.032 0.000 0.634 612 V HN 0.529 nan 8.190 nan 0.000 0.444 613 K N -0.246 120.188 120.400 0.056 0.000 2.034 613 K HA -0.316 4.003 4.320 -0.001 0.000 0.214 613 K C 2.174 178.864 176.600 0.150 0.000 1.051 613 K CA 2.118 58.441 56.287 0.060 0.000 0.931 613 K CB -0.365 32.148 32.500 0.021 0.000 0.715 613 K HN 0.447 nan 8.250 nan 0.000 0.446 614 E N 1.075 121.334 120.200 0.098 0.000 2.068 614 E HA -0.259 4.090 4.350 -0.001 0.000 0.207 614 E C 1.794 178.462 176.600 0.113 0.000 1.032 614 E CA 2.053 58.501 56.400 0.080 0.000 0.839 614 E CB -0.407 29.313 29.700 0.033 0.000 0.758 614 E HN 0.325 nan 8.360 nan 0.000 0.457 615 A N -0.640 122.265 122.820 0.140 0.000 2.084 615 A HA -0.221 4.099 4.320 -0.001 0.000 0.221 615 A C 1.549 179.119 177.584 -0.022 0.000 1.161 615 A CA 2.104 54.177 52.037 0.060 0.000 0.653 615 A CB -0.855 18.165 19.000 0.032 0.000 0.802 615 A HN 0.496 nan 8.150 nan 0.000 0.457 616 H N -2.038 117.067 119.070 0.058 0.000 2.648 616 H HA 0.185 4.741 4.556 -0.001 0.000 0.265 616 H C 1.728 177.097 175.328 0.068 0.000 0.961 616 H CA 0.458 56.543 56.048 0.062 0.000 1.185 616 H CB -0.050 29.755 29.762 0.070 0.000 1.449 616 H HN 0.517 nan 8.280 nan 0.000 0.523 617 R N 1.384 121.982 120.500 0.164 0.000 2.185 617 R HA -0.130 4.210 4.340 -0.001 0.000 0.247 617 R C -0.277 176.077 176.300 0.091 0.000 1.159 617 R CA 1.033 57.197 56.100 0.105 0.000 0.988 617 R CB 0.004 30.343 30.300 0.067 0.000 0.871 617 R HN 0.435 nan 8.270 nan 0.000 0.458 618 E N 0.366 120.613 120.200 0.079 0.000 2.283 618 E HA 0.230 4.579 4.350 -0.001 0.000 0.278 618 E C -1.116 175.534 176.600 0.082 0.000 1.027 618 E CA -0.437 56.000 56.400 0.062 0.000 0.843 618 E CB 2.091 31.811 29.700 0.033 0.000 1.062 618 E HN -0.056 nan 8.360 nan 0.000 0.401 619 V N 4.060 124.025 119.914 0.086 0.000 2.876 619 V HA 0.237 4.357 4.120 -0.001 0.000 0.312 619 V C 0.260 176.395 176.094 0.068 0.000 1.085 619 V CA -0.600 61.763 62.300 0.105 0.000 0.945 619 V CB 1.861 33.792 31.823 0.179 0.000 1.017 619 V HN 0.681 nan 8.190 nan 0.000 0.428 620 I N 1.414 122.017 120.570 0.056 0.000 4.197 620 I HA 0.304 4.474 4.170 -0.001 0.000 0.307 620 I C 0.405 176.548 176.117 0.044 0.000 1.236 620 I CA 0.748 62.072 61.300 0.040 0.000 1.321 620 I CB 0.416 38.431 38.000 0.025 0.000 1.309 620 I HN 0.715 nan 8.210 nan 0.000 0.450 621 N N 0.988 119.719 118.700 0.053 0.000 2.648 621 N HA 0.128 4.868 4.740 -0.001 0.000 0.272 621 N C -1.545 174.009 175.510 0.072 0.000 1.118 621 N CA 0.163 53.248 53.050 0.060 0.000 0.973 621 N CB 1.884 40.399 38.487 0.047 0.000 1.565 621 N HN -0.225 nan 8.380 nan 0.000 0.542 622 S N 1.272 117.031 115.700 0.098 0.000 2.480 622 S HA 0.636 5.106 4.470 -0.001 0.000 0.286 622 S C -0.346 174.329 174.600 0.124 0.000 1.180 622 S CA -0.412 57.864 58.200 0.126 0.000 1.075 622 S CB 1.375 64.700 63.200 0.207 0.000 0.996 622 S HN 0.580 nan 8.310 nan 0.000 0.487 623 S N 0.755 116.552 115.700 0.161 0.000 2.607 623 S HA 0.463 4.932 4.470 -0.001 0.000 0.273 623 S C 0.852 175.592 174.600 0.234 0.000 1.148 623 S CA -0.362 57.937 58.200 0.164 0.000 0.833 623 S CB 1.133 64.423 63.200 0.151 0.000 1.130 623 S HN 0.752 nan 8.310 nan 0.000 0.470 624 T N -0.108 114.545 114.554 0.165 0.000 3.160 624 T HA 0.213 4.562 4.350 -0.001 0.000 0.257 624 T C 0.817 175.679 174.700 0.270 0.000 1.147 624 T CA 0.837 63.025 62.100 0.146 0.000 1.064 624 T CB -0.305 68.613 68.868 0.083 0.000 0.949 624 T HN 0.635 nan 8.240 nan 0.000 0.526 625 E N 0.719 121.097 120.200 0.297 0.000 2.152 625 E HA 0.449 4.798 4.350 -0.001 0.000 0.195 625 E C 0.964 177.625 176.600 0.101 0.000 0.934 625 E CA 0.090 56.636 56.400 0.243 0.000 0.869 625 E CB 0.501 30.303 29.700 0.171 0.000 0.842 625 E HN 0.550 nan 8.360 nan 0.000 0.472 626 G N 0.631 109.404 108.800 -0.044 0.000 2.596 626 G HA2 0.392 4.352 3.960 -0.001 0.000 0.296 626 G HA3 0.392 4.352 3.960 -0.001 0.000 0.296 626 G C -1.402 173.288 174.900 -0.350 0.000 1.513 626 G CA -0.913 43.746 45.100 -0.735 0.000 0.851 626 G HN -0.039 nan 8.290 nan 0.000 0.548 627 L N 0.761 121.655 121.223 -0.549 0.000 2.397 627 L HA 0.545 4.884 4.340 -0.001 0.000 0.271 627 L C -0.210 176.572 176.870 -0.146 0.000 1.148 627 L CA -0.778 53.888 54.840 -0.291 0.000 0.825 627 L CB 1.383 43.144 42.059 -0.495 0.000 1.117 627 L HN 0.414 nan 8.230 nan 0.000 0.456 628 L N 4.104 125.332 121.223 0.009 0.000 2.316 628 L HA 0.567 4.907 4.340 -0.001 0.000 0.280 628 L C -0.927 175.956 176.870 0.022 0.000 1.006 628 L CA -0.051 54.852 54.840 0.105 0.000 0.836 628 L CB 1.142 43.283 42.059 0.137 0.000 1.221 628 L HN 0.331 nan 8.230 nan 0.000 0.418 629 L N 3.730 124.954 121.223 0.001 0.000 2.256 629 L HA 0.575 4.915 4.340 -0.001 0.000 0.261 629 L C 0.220 177.086 176.870 -0.006 0.000 1.022 629 L CA -0.422 54.412 54.840 -0.010 0.000 0.828 629 L CB 1.561 43.595 42.059 -0.042 0.000 1.374 629 L HN 0.568 nan 8.230 nan 0.000 0.436 630 N N 0.112 118.804 118.700 -0.013 0.000 2.610 630 N HA 0.388 5.127 4.740 -0.001 0.000 0.309 630 N C -0.648 174.839 175.510 -0.038 0.000 1.536 630 N CA -0.169 52.873 53.050 -0.014 0.000 0.954 630 N CB -0.151 38.334 38.487 -0.003 0.000 1.310 630 N HN 0.467 nan 8.380 nan 0.000 0.502 631 I N 0.013 120.536 120.570 -0.079 0.000 2.880 631 I HA -0.118 4.051 4.170 -0.001 0.000 0.296 631 I C 0.773 176.845 176.117 -0.075 0.000 1.220 631 I CA 0.179 61.387 61.300 -0.152 0.000 1.435 631 I CB 0.228 38.082 38.000 -0.242 0.000 1.339 631 I HN 0.334 nan 8.210 nan 0.000 0.583 632 D N 5.499 125.860 120.400 -0.065 0.000 2.425 632 D HA -0.003 4.636 4.640 -0.001 0.000 0.247 632 D C 0.979 177.292 176.300 0.021 0.000 1.147 632 D CA -0.129 53.870 54.000 -0.002 0.000 0.879 632 D CB 0.914 41.728 40.800 0.024 0.000 1.179 632 D HN 0.265 nan 8.370 nan 0.000 0.456 633 K N 3.034 123.452 120.400 0.031 0.000 1.991 633 K HA -0.156 4.163 4.320 -0.001 0.000 0.212 633 K C 1.366 177.996 176.600 0.050 0.000 1.049 633 K CA 1.477 57.784 56.287 0.033 0.000 0.932 633 K CB -0.533 31.984 32.500 0.028 0.000 0.717 633 K HN 0.533 nan 8.250 nan 0.000 0.441 634 D N 0.693 121.144 120.400 0.085 0.000 2.203 634 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 634 D C 1.807 178.233 176.300 0.210 0.000 0.997 634 D CA 0.889 54.968 54.000 0.131 0.000 0.863 634 D CB 0.000 40.964 40.800 0.273 0.000 0.928 634 D HN 0.103 nan 8.370 nan 0.000 0.458 635 I N 0.554 121.261 120.570 0.229 0.000 2.260 635 I HA -0.088 4.081 4.170 -0.001 0.000 0.237 635 I C 2.428 178.636 176.117 0.151 0.000 1.075 635 I CA 0.739 62.200 61.300 0.268 0.000 1.376 635 I CB -1.189 36.919 38.000 0.181 0.000 1.107 635 I HN 0.095 nan 8.210 nan 0.000 0.420 636 R N 1.946 122.501 120.500 0.092 0.000 2.198 636 R HA -0.273 4.066 4.340 -0.001 0.000 0.258 636 R C 1.944 178.265 176.300 0.035 0.000 1.173 636 R CA 2.247 58.389 56.100 0.070 0.000 0.991 636 R CB -0.833 29.494 30.300 0.044 0.000 0.879 636 R HN 0.291 nan 8.270 nan 0.000 0.460 637 K N 1.635 122.040 120.400 0.010 0.000 2.442 637 K HA -0.034 4.285 4.320 -0.001 0.000 0.198 637 K C 1.605 178.173 176.600 -0.053 0.000 1.042 637 K CA 1.158 57.423 56.287 -0.036 0.000 0.958 637 K CB -0.013 32.438 32.500 -0.080 0.000 0.766 637 K HN 0.647 nan 8.250 nan 0.000 0.474 638 I N -1.249 119.311 120.570 -0.017 0.000 3.914 638 I HA 0.239 4.408 4.170 -0.001 0.000 0.333 638 I C -0.836 175.280 176.117 -0.001 0.000 1.449 638 I CA -0.675 60.616 61.300 -0.015 0.000 1.135 638 I CB 0.361 38.385 38.000 0.039 0.000 1.073 638 I HN -0.174 nan 8.210 nan 0.000 0.401 639 L N 1.118 122.335 121.223 -0.010 0.000 2.313 639 L HA 0.363 4.702 4.340 -0.001 0.000 0.283 639 L C 1.299 178.112 176.870 -0.096 0.000 1.013 639 L CA 0.169 54.977 54.840 -0.054 0.000 0.816 639 L CB 1.550 43.569 42.059 -0.066 0.000 1.236 639 L HN 0.165 nan 8.230 nan 0.000 0.419 640 S N 2.251 117.896 115.700 -0.092 0.000 2.362 640 S HA 0.278 4.747 4.470 -0.001 0.000 0.221 640 S C 0.681 175.235 174.600 -0.077 0.000 1.032 640 S CA 0.878 59.050 58.200 -0.046 0.000 0.973 640 S CB 0.383 63.572 63.200 -0.020 0.000 0.849 640 S HN 0.914 nan 8.310 nan 0.000 0.465 641 G N -1.232 107.452 108.800 -0.194 0.000 2.489 641 G HA2 0.519 4.478 3.960 -0.001 0.000 0.305 641 G HA3 0.519 4.478 3.960 -0.001 0.000 0.305 641 G C -2.249 172.407 174.900 -0.408 0.000 1.311 641 G CA -0.711 44.213 45.100 -0.293 0.000 0.813 641 G HN 0.187 nan 8.290 nan 0.000 0.480 642 Y N -0.686 119.669 120.300 0.091 0.000 2.462 642 Y HA 0.665 5.215 4.550 -0.001 0.000 0.346 642 Y C 0.228 176.186 175.900 0.097 0.000 0.976 642 Y CA -1.029 57.126 58.100 0.092 0.000 1.044 642 Y CB 2.178 40.675 38.460 0.061 0.000 1.230 642 Y HN 0.376 nan 8.280 nan 0.000 0.455 643 I N 3.793 124.535 120.570 0.287 0.000 2.307 643 I HA 0.321 4.491 4.170 -0.001 0.000 0.289 643 I C -0.782 175.396 176.117 0.102 0.000 1.021 643 I CA -0.866 60.552 61.300 0.196 0.000 1.224 643 I CB 0.854 39.012 38.000 0.263 0.000 1.376 643 I HN 0.238 nan 8.210 nan 0.000 0.470 644 V N 6.997 126.975 119.914 0.106 0.000 2.432 644 V HA 0.283 4.403 4.120 -0.001 0.000 0.271 644 V C 0.266 176.353 176.094 -0.011 0.000 1.046 644 V CA -0.213 62.125 62.300 0.063 0.000 0.945 644 V CB 0.768 32.720 31.823 0.215 0.000 0.992 644 V HN 0.906 nan 8.190 nan 0.000 0.471 645 E N 5.369 125.506 120.200 -0.104 0.000 2.442 645 E HA 0.811 5.161 4.350 -0.001 0.000 0.261 645 E C -1.342 175.201 176.600 -0.096 0.000 0.935 645 E CA -1.087 55.268 56.400 -0.075 0.000 0.856 645 E CB 2.447 32.120 29.700 -0.045 0.000 1.571 645 E HN 0.395 nan 8.360 nan 0.000 0.431 646 I N 0.642 121.175 120.570 -0.062 0.000 2.571 646 I HA 0.216 4.386 4.170 -0.001 0.000 0.286 646 I C -1.183 174.875 176.117 -0.099 0.000 1.134 646 I CA -0.551 60.711 61.300 -0.063 0.000 1.052 646 I CB 2.156 40.145 38.000 -0.020 0.000 1.237 646 I HN 0.611 nan 8.210 nan 0.000 0.435 647 E N 6.276 126.417 120.200 -0.099 0.000 2.146 647 E HA 0.126 4.476 4.350 -0.001 0.000 0.282 647 E C -0.767 175.677 176.600 -0.259 0.000 0.989 647 E CA -0.554 55.772 56.400 -0.124 0.000 0.799 647 E CB 1.245 30.918 29.700 -0.046 0.000 1.088 647 E HN 0.515 nan 8.360 nan 0.000 0.397 648 D N 2.674 122.858 120.400 -0.361 0.000 2.368 648 D HA -0.067 4.572 4.640 -0.001 0.000 0.240 648 D C 1.031 177.193 176.300 -0.230 0.000 1.169 648 D CA 0.319 53.989 54.000 -0.549 0.000 0.906 648 D CB 1.401 41.957 40.800 -0.408 0.000 1.187 648 D HN 0.635 nan 8.370 nan 0.000 0.435 649 T N -0.180 114.307 114.554 -0.112 0.000 2.996 649 T HA -0.191 4.159 4.350 -0.001 0.000 0.271 649 T C 1.358 176.054 174.700 -0.006 0.000 1.126 649 T CA 1.414 63.530 62.100 0.026 0.000 1.103 649 T CB 0.047 68.981 68.868 0.110 0.000 0.870 649 T HN 0.589 nan 8.240 nan 0.000 0.528 650 E N 1.336 121.510 120.200 -0.042 0.000 2.110 650 E HA 0.299 4.648 4.350 -0.001 0.000 0.193 650 E C 1.325 177.905 176.600 -0.033 0.000 0.950 650 E CA 0.579 56.961 56.400 -0.030 0.000 0.840 650 E CB 0.177 29.858 29.700 -0.032 0.000 0.809 650 E HN 0.559 nan 8.360 nan 0.000 0.465 651 G N 1.261 110.029 108.800 -0.054 0.000 3.198 651 G HA2 0.081 4.040 3.960 -0.001 0.000 0.228 651 G HA3 0.081 4.040 3.960 -0.001 0.000 0.228 651 G C -0.590 174.282 174.900 -0.046 0.000 1.499 651 G CA -0.556 44.520 45.100 -0.040 0.000 1.104 651 G HN 0.060 nan 8.290 nan 0.000 0.563 652 L N 0.391 121.567 121.223 -0.078 0.000 2.379 652 L HA 0.579 4.919 4.340 -0.001 0.000 0.269 652 L C 0.339 177.176 176.870 -0.054 0.000 1.084 652 L CA -0.810 53.986 54.840 -0.074 0.000 0.802 652 L CB 1.321 43.312 42.059 -0.114 0.000 1.175 652 L HN -0.127 nan 8.230 nan 0.000 0.448 653 K N 2.458 122.843 120.400 -0.025 0.000 3.082 653 K HA 0.259 4.578 4.320 -0.001 0.000 0.203 653 K C -0.669 175.935 176.600 0.008 0.000 1.177 653 K CA -0.142 56.150 56.287 0.009 0.000 1.041 653 K CB 0.478 32.997 32.500 0.032 0.000 1.312 653 K HN 0.539 nan 8.250 nan 0.000 0.526 654 E N 1.048 121.238 120.200 -0.018 0.000 2.257 654 E HA 0.149 4.498 4.350 -0.001 0.000 0.278 654 E C -0.316 176.287 176.600 0.006 0.000 1.049 654 E CA -0.199 56.197 56.400 -0.008 0.000 0.876 654 E CB 1.204 30.891 29.700 -0.022 0.000 1.035 654 E HN -0.073 nan 8.360 nan 0.000 0.419 655 V N 5.170 125.096 119.914 0.020 0.000 2.513 655 V HA 0.153 4.272 4.120 -0.001 0.000 0.299 655 V C 1.013 177.120 176.094 0.023 0.000 1.035 655 V CA -0.682 61.634 62.300 0.027 0.000 0.889 655 V CB 1.358 33.210 31.823 0.048 0.000 0.988 655 V HN 0.615 nan 8.190 nan 0.000 0.440 656 I N 2.913 123.500 120.570 0.028 0.000 2.623 656 I HA -0.027 4.143 4.170 -0.001 0.000 0.214 656 I C 1.334 177.460 176.117 0.016 0.000 1.055 656 I CA 0.798 62.123 61.300 0.043 0.000 1.386 656 I CB -0.781 37.267 38.000 0.080 0.000 1.217 656 I HN 0.839 nan 8.210 nan 0.000 0.405 657 N N 2.849 121.555 118.700 0.010 0.000 2.410 657 N HA -0.110 4.629 4.740 -0.001 0.000 0.281 657 N C -0.127 175.318 175.510 -0.108 0.000 1.241 657 N CA 0.259 53.230 53.050 -0.132 0.000 0.998 657 N CB 0.280 38.628 38.487 -0.231 0.000 1.376 657 N HN 0.394 nan 8.380 nan 0.000 0.490 658 D N 1.438 121.782 120.400 -0.093 0.000 2.339 658 D HA 0.044 4.683 4.640 -0.001 0.000 0.217 658 D C -0.145 176.109 176.300 -0.076 0.000 1.050 658 D CA -0.006 53.964 54.000 -0.051 0.000 0.856 658 D CB 0.445 41.231 40.800 -0.023 0.000 0.922 658 D HN 0.383 nan 8.370 nan 0.000 0.518 659 R N 0.155 120.554 120.500 -0.168 0.000 2.368 659 R HA 0.152 4.492 4.340 -0.001 0.000 0.302 659 R C 0.770 176.934 176.300 -0.227 0.000 1.002 659 R CA -0.600 55.367 56.100 -0.221 0.000 0.929 659 R CB 0.669 30.770 30.300 -0.332 0.000 1.073 659 R HN 0.198 nan 8.270 nan 0.000 0.464 660 Y N 1.356 121.618 120.300 -0.062 0.000 2.219 660 Y HA -0.267 4.282 4.550 -0.001 0.000 0.283 660 Y C 0.879 176.737 175.900 -0.071 0.000 1.191 660 Y CA 1.832 59.917 58.100 -0.024 0.000 1.199 660 Y CB -0.545 37.925 38.460 0.015 0.000 0.972 660 Y HN 0.618 nan 8.280 nan 0.000 0.527 661 D N -0.493 119.561 120.400 -0.576 0.000 2.328 661 D HA 0.022 4.662 4.640 -0.001 0.000 0.226 661 D C 0.831 176.921 176.300 -0.351 0.000 1.066 661 D CA 0.412 54.155 54.000 -0.428 0.000 0.861 661 D CB -0.529 39.939 40.800 -0.553 0.000 0.912 661 D HN 0.515 nan 8.370 nan 0.000 0.521 662 M N 0.237 119.581 119.600 -0.427 0.000 2.673 662 M HA 0.284 4.763 4.480 -0.001 0.000 0.334 662 M C 0.630 176.717 176.300 -0.355 0.000 1.211 662 M CA -0.089 54.730 55.300 -0.802 0.000 0.962 662 M CB 0.580 32.511 32.600 -1.115 0.000 1.343 662 M HN 0.044 nan 8.290 nan 0.000 0.511 663 L N -0.445 120.724 121.223 -0.090 0.000 2.446 663 L HA 0.070 4.409 4.340 -0.001 0.000 0.219 663 L C 1.376 178.313 176.870 0.111 0.000 1.116 663 L CA 0.133 54.999 54.840 0.043 0.000 0.844 663 L CB -0.304 41.798 42.059 0.072 0.000 0.970 663 L HN 0.388 nan 8.230 nan 0.000 0.457 664 N N 2.000 120.785 118.700 0.142 0.000 2.454 664 N HA -0.011 4.728 4.740 -0.001 0.000 0.285 664 N C 0.480 176.080 175.510 0.151 0.000 1.233 664 N CA 0.357 53.484 53.050 0.128 0.000 1.036 664 N CB 0.495 39.040 38.487 0.097 0.000 1.423 664 N HN 0.459 nan 8.380 nan 0.000 0.495 665 I N -0.385 120.239 120.570 0.091 0.000 3.990 665 I HA 0.170 4.340 4.170 -0.001 0.000 0.275 665 I C 0.388 176.487 176.117 -0.030 0.000 1.157 665 I CA -0.463 60.848 61.300 0.018 0.000 1.338 665 I CB -0.629 37.414 38.000 0.073 0.000 1.588 665 I HN 0.191 nan 8.210 nan 0.000 0.441 666 S N 3.067 118.803 115.700 0.061 0.000 2.737 666 S HA 0.192 4.661 4.470 -0.001 0.000 0.315 666 S C 0.220 174.834 174.600 0.023 0.000 1.236 666 S CA -0.340 57.912 58.200 0.085 0.000 1.093 666 S CB -0.083 63.240 63.200 0.205 0.000 0.832 666 S HN 0.454 nan 8.310 nan 0.000 0.507 667 S N 2.364 118.064 115.700 0.000 0.000 2.623 667 S HA 0.825 5.295 4.470 -0.001 0.000 0.287 667 S C -0.557 174.091 174.600 0.081 0.000 1.123 667 S CA -0.859 57.371 58.200 0.050 0.000 1.016 667 S CB 0.662 63.931 63.200 0.115 0.000 1.233 667 S HN 0.960 nan 8.310 nan 0.000 0.512 668 L N 1.419 122.696 121.223 0.091 0.000 2.849 668 L HA 0.370 4.709 4.340 -0.001 0.000 0.256 668 L C -1.056 175.841 176.870 0.045 0.000 0.951 668 L CA -0.073 54.808 54.840 0.068 0.000 1.003 668 L CB 0.931 43.014 42.059 0.040 0.000 1.408 668 L HN 0.522 nan 8.230 nan 0.000 0.463 669 R N 2.072 122.594 120.500 0.037 0.000 2.641 669 R HA 0.247 4.586 4.340 -0.001 0.000 0.269 669 R C 0.652 176.946 176.300 -0.009 0.000 1.074 669 R CA 0.068 56.165 56.100 -0.006 0.000 1.133 669 R CB 0.575 30.852 30.300 -0.039 0.000 1.029 669 R HN 0.685 nan 8.270 nan 0.000 0.488 670 Q N 0.708 120.496 119.800 -0.020 0.000 2.541 670 Q HA -0.117 4.223 4.340 -0.001 0.000 0.215 670 Q C 0.101 176.090 176.000 -0.019 0.000 0.977 670 Q CA 1.615 57.406 55.803 -0.019 0.000 0.934 670 Q CB -0.141 28.582 28.738 -0.025 0.000 0.988 670 Q HN 0.694 nan 8.270 nan 0.000 0.521 671 D N -1.334 119.053 120.400 -0.020 0.000 2.339 671 D HA 0.169 4.809 4.640 -0.001 0.000 0.217 671 D C 1.102 177.396 176.300 -0.011 0.000 1.050 671 D CA 0.431 54.419 54.000 -0.019 0.000 0.856 671 D CB 0.024 40.808 40.800 -0.027 0.000 0.922 671 D HN 0.297 nan 8.370 nan 0.000 0.518 672 G N -0.086 108.711 108.800 -0.006 0.000 2.141 672 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.231 672 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.231 672 G C -0.093 174.810 174.900 0.004 0.000 0.984 672 G CA -0.086 45.014 45.100 0.000 0.000 0.660 672 G HN 0.419 nan 8.290 nan 0.000 0.525 673 K N 1.068 121.472 120.400 0.008 0.000 2.274 673 K HA 0.505 4.824 4.320 -0.001 0.000 0.262 673 K C -0.187 176.439 176.600 0.045 0.000 0.961 673 K CA -0.524 55.773 56.287 0.017 0.000 0.833 673 K CB 1.515 34.021 32.500 0.011 0.000 1.102 673 K HN 0.072 nan 8.250 nan 0.000 0.436 674 T N 3.286 117.865 114.554 0.043 0.000 2.769 674 T HA 0.062 4.412 4.350 -0.001 0.000 0.293 674 T C -0.616 174.144 174.700 0.101 0.000 0.931 674 T CA 0.053 62.192 62.100 0.066 0.000 1.139 674 T CB -0.225 68.673 68.868 0.050 0.000 0.881 674 T HN 0.270 nan 8.240 nan 0.000 0.532 675 F N 5.890 125.808 119.950 -0.054 0.000 2.361 675 F HA 0.537 5.063 4.527 -0.001 0.000 0.364 675 F C -0.373 175.354 175.800 -0.121 0.000 1.120 675 F CA -1.875 56.068 58.000 -0.095 0.000 1.102 675 F CB 0.049 38.998 39.000 -0.085 0.000 1.183 675 F HN 0.424 nan 8.300 nan 0.000 0.476 676 I N 4.338 124.482 120.570 -0.709 0.000 2.713 676 I HA 0.285 4.454 4.170 -0.001 0.000 0.300 676 I C -0.812 174.521 176.117 -1.306 0.000 1.009 676 I CA -0.501 60.327 61.300 -0.787 0.000 1.305 676 I CB 1.494 39.108 38.000 -0.643 0.000 1.430 676 I HN 0.512 nan 8.210 nan 0.000 0.546 677 D N 2.226 122.041 120.400 -0.975 0.000 2.970 677 D HA 0.339 4.978 4.640 -0.001 0.000 0.230 677 D C -0.198 175.753 176.300 -0.581 0.000 1.276 677 D CA -0.426 53.051 54.000 -0.872 0.000 0.910 677 D CB 1.104 41.554 40.800 -0.582 0.000 1.590 677 D HN 0.246 nan 8.370 nan 0.000 0.551 678 F N 1.999 121.869 119.950 -0.133 0.000 2.473 678 F HA 0.213 4.739 4.527 -0.001 0.000 0.294 678 F C 2.149 177.940 175.800 -0.015 0.000 1.103 678 F CA 0.162 58.135 58.000 -0.044 0.000 1.442 678 F CB -0.225 38.756 39.000 -0.032 0.000 1.097 678 F HN 0.278 nan 8.300 nan 0.000 0.547 679 K N 0.894 121.354 120.400 0.100 0.000 2.152 679 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 679 K C 1.950 178.534 176.600 -0.027 0.000 1.048 679 K CA 1.218 57.538 56.287 0.055 0.000 0.933 679 K CB -0.280 32.241 32.500 0.036 0.000 0.721 679 K HN 0.182 nan 8.250 nan 0.000 0.447 680 K N 0.161 120.480 120.400 -0.135 0.000 2.360 680 K HA -0.156 4.164 4.320 -0.001 0.000 0.201 680 K C -0.192 176.114 176.600 -0.490 0.000 1.046 680 K CA 1.142 57.228 56.287 -0.336 0.000 0.940 680 K CB 0.149 32.371 32.500 -0.463 0.000 0.748 680 K HN 0.107 nan 8.250 nan 0.000 0.465 681 Y N -0.477 119.833 120.300 0.018 0.000 2.558 681 Y HA 0.244 4.793 4.550 -0.001 0.000 0.316 681 Y C -0.860 175.061 175.900 0.035 0.000 0.967 681 Y CA -1.119 56.993 58.100 0.020 0.000 1.126 681 Y CB 0.576 39.046 38.460 0.017 0.000 1.155 681 Y HN 0.002 nan 8.280 nan 0.000 0.628 682 N N 0.983 119.771 118.700 0.147 0.000 2.861 682 N HA 0.069 4.809 4.740 -0.001 0.000 0.203 682 N C -1.158 174.390 175.510 0.064 0.000 1.339 682 N CA 0.060 53.174 53.050 0.106 0.000 1.208 682 N CB 0.095 38.653 38.487 0.118 0.000 1.579 682 N HN 0.254 nan 8.380 nan 0.000 0.583 683 D N 1.825 122.256 120.400 0.051 0.000 2.751 683 D HA -0.230 4.410 4.640 -0.001 0.000 0.233 683 D C -0.262 176.051 176.300 0.021 0.000 1.149 683 D CA 1.295 55.311 54.000 0.028 0.000 0.682 683 D CB -0.455 40.354 40.800 0.015 0.000 1.068 683 D HN 0.768 nan 8.370 nan 0.000 0.429 684 K N -2.214 118.197 120.400 0.017 0.000 3.274 684 K HA -0.236 4.084 4.320 -0.001 0.000 0.305 684 K C 0.432 177.048 176.600 0.026 0.000 1.225 684 K CA 0.938 57.231 56.287 0.010 0.000 0.904 684 K CB -0.978 31.522 32.500 0.001 0.000 1.227 684 K HN 0.447 nan 8.250 nan 0.000 0.453 685 L N 1.092 122.338 121.223 0.039 0.000 2.325 685 L HA 0.437 4.776 4.340 -0.001 0.000 0.278 685 L C -1.650 175.267 176.870 0.077 0.000 1.023 685 L CA -2.451 52.418 54.840 0.048 0.000 0.811 685 L CB 1.014 43.094 42.059 0.034 0.000 1.249 685 L HN -0.178 nan 8.230 nan 0.000 0.431 686 P HA -0.002 nan 4.420 nan 0.000 0.272 686 P C -0.175 177.197 177.300 0.120 0.000 1.248 686 P CA -0.349 62.823 63.100 0.120 0.000 0.799 686 P CB 0.672 32.437 31.700 0.107 0.000 0.997 687 L N -0.524 120.765 121.223 0.110 0.000 2.503 687 L HA -0.056 4.284 4.340 -0.001 0.000 0.287 687 L C 0.678 177.629 176.870 0.135 0.000 1.252 687 L CA 0.374 55.253 54.840 0.064 0.000 0.835 687 L CB -0.492 41.530 42.059 -0.062 0.000 1.099 687 L HN 0.425 nan 8.230 nan 0.000 0.516 688 Y N 2.945 123.238 120.300 -0.011 0.000 2.447 688 Y HA 0.472 5.022 4.550 -0.001 0.000 0.325 688 Y C -0.408 175.488 175.900 -0.006 0.000 0.976 688 Y CA -1.021 57.079 58.100 0.000 0.000 1.280 688 Y CB 0.577 39.047 38.460 0.016 0.000 1.104 688 Y HN 0.291 nan 8.280 nan 0.000 0.486 689 I N 5.545 125.920 120.570 -0.324 0.000 2.377 689 I HA 0.142 4.311 4.170 -0.001 0.000 0.282 689 I C 1.132 176.912 176.117 -0.561 0.000 1.091 689 I CA -0.203 60.852 61.300 -0.407 0.000 1.207 689 I CB 1.142 39.004 38.000 -0.230 0.000 1.429 689 I HN 0.653 nan 8.210 nan 0.000 0.491 690 S N 4.158 119.383 115.700 -0.792 0.000 2.423 690 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 690 S C 0.898 175.241 174.600 -0.428 0.000 1.014 690 S CA 1.114 58.972 58.200 -0.569 0.000 0.965 690 S CB -0.004 62.939 63.200 -0.428 0.000 0.785 690 S HN 0.695 nan 8.310 nan 0.000 0.495 691 N N 0.610 118.902 118.700 -0.680 0.000 2.581 691 N HA 0.268 5.007 4.740 -0.001 0.000 0.279 691 N C -3.119 171.978 175.510 -0.689 0.000 1.124 691 N CA -1.587 51.061 53.050 -0.669 0.000 0.833 691 N CB 1.983 40.019 38.487 -0.752 0.000 1.338 691 N HN 0.058 nan 8.380 nan 0.000 0.533 692 P HA 0.161 nan 4.420 nan 0.000 0.246 692 P C -0.740 176.559 177.300 -0.002 0.000 1.675 692 P CA 0.212 63.220 63.100 -0.153 0.000 0.908 692 P CB -0.425 31.239 31.700 -0.060 0.000 1.890 693 N N -1.872 116.778 118.700 -0.083 0.000 2.081 693 N HA 0.121 4.860 4.740 -0.001 0.000 0.230 693 N C 0.303 175.944 175.510 0.219 0.000 1.351 693 N CA -0.291 52.830 53.050 0.118 0.000 0.840 693 N CB 0.126 38.642 38.487 0.047 0.000 1.189 693 N HN 0.242 nan 8.380 nan 0.000 0.503 694 Y N 1.217 121.526 120.300 0.016 0.000 2.557 694 Y HA 0.326 4.875 4.550 -0.001 0.000 0.436 694 Y C 0.385 176.267 175.900 -0.029 0.000 1.403 694 Y CA -0.609 57.481 58.100 -0.016 0.000 1.960 694 Y CB 0.598 39.031 38.460 -0.046 0.000 1.785 694 Y HN -0.381 nan 8.280 nan 0.000 0.640 695 K N 0.755 121.240 120.400 0.141 0.000 2.705 695 K HA 0.257 4.576 4.320 -0.001 0.000 0.238 695 K C -1.702 174.891 176.600 -0.012 0.000 0.996 695 K CA -0.368 55.934 56.287 0.024 0.000 1.007 695 K CB 1.791 34.290 32.500 -0.002 0.000 1.206 695 K HN 0.211 nan 8.250 nan 0.000 0.488 696 V N 3.624 123.525 119.914 -0.022 0.000 2.382 696 V HA -0.037 4.083 4.120 -0.001 0.000 0.250 696 V C 0.130 176.198 176.094 -0.045 0.000 1.069 696 V CA -0.051 62.212 62.300 -0.061 0.000 1.130 696 V CB -0.761 31.008 31.823 -0.090 0.000 1.165 696 V HN 0.601 nan 8.190 nan 0.000 0.483 697 N N 4.202 122.818 118.700 -0.140 0.000 2.415 697 N HA 0.240 4.979 4.740 -0.001 0.000 0.246 697 N C -0.537 174.671 175.510 -0.503 0.000 1.078 697 N CA -0.108 52.766 53.050 -0.293 0.000 0.942 697 N CB 1.914 40.193 38.487 -0.347 0.000 1.140 697 N HN 0.362 nan 8.380 nan 0.000 0.501 698 V N 4.588 124.330 119.914 -0.287 0.000 2.311 698 V HA 0.282 4.402 4.120 -0.001 0.000 0.275 698 V C -0.410 175.585 176.094 -0.165 0.000 1.022 698 V CA -0.664 61.516 62.300 -0.201 0.000 0.830 698 V CB -0.280 31.535 31.823 -0.013 0.000 1.012 698 V HN 0.408 nan 8.190 nan 0.000 0.452 699 Y N 2.487 122.863 120.300 0.126 0.000 2.408 699 Y HA 0.792 5.342 4.550 -0.001 0.000 0.324 699 Y C 0.597 176.655 175.900 0.263 0.000 1.302 699 Y CA -1.174 57.000 58.100 0.124 0.000 1.384 699 Y CB 0.983 39.498 38.460 0.090 0.000 1.367 699 Y HN 0.622 nan 8.280 nan 0.000 0.525 700 A N 0.164 123.229 122.820 0.409 0.000 2.386 700 A HA 0.779 5.099 4.320 -0.001 0.000 0.311 700 A C -1.748 175.929 177.584 0.156 0.000 1.068 700 A CA -0.702 51.573 52.037 0.396 0.000 0.743 700 A CB 1.098 20.305 19.000 0.345 0.000 1.258 700 A HN 0.458 nan 8.150 nan 0.000 0.429 701 V N 2.573 122.515 119.914 0.047 0.000 2.376 701 V HA 0.425 4.545 4.120 -0.001 0.000 0.287 701 V C 0.606 176.686 176.094 -0.025 0.000 1.015 701 V CA -0.252 62.056 62.300 0.015 0.000 0.834 701 V CB 1.259 33.098 31.823 0.028 0.000 1.001 701 V HN 1.107 nan 8.190 nan 0.000 0.428 702 T N 1.530 116.074 114.554 -0.018 0.000 2.900 702 T HA 0.205 4.554 4.350 -0.001 0.000 0.307 702 T C 1.141 175.818 174.700 -0.038 0.000 1.065 702 T CA -0.276 61.808 62.100 -0.026 0.000 1.105 702 T CB 1.057 69.904 68.868 -0.035 0.000 0.979 702 T HN 0.600 nan 8.240 nan 0.000 0.544 703 K N 1.106 121.480 120.400 -0.043 0.000 2.020 703 K HA -0.217 4.103 4.320 -0.001 0.000 0.212 703 K C 2.484 179.053 176.600 -0.052 0.000 1.050 703 K CA 2.158 58.411 56.287 -0.057 0.000 0.929 703 K CB -0.305 32.164 32.500 -0.051 0.000 0.714 703 K HN 0.948 nan 8.250 nan 0.000 0.443 704 E N 0.754 120.937 120.200 -0.029 0.000 2.187 704 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 704 E C 1.488 178.077 176.600 -0.019 0.000 1.004 704 E CA 1.482 57.876 56.400 -0.010 0.000 0.813 704 E CB -0.205 29.510 29.700 0.025 0.000 0.736 704 E HN 0.291 nan 8.360 nan 0.000 0.468 705 N N 0.504 119.187 118.700 -0.027 0.000 2.349 705 N HA -0.053 4.687 4.740 -0.001 0.000 0.180 705 N C 0.750 176.235 175.510 -0.041 0.000 1.024 705 N CA 0.974 54.008 53.050 -0.028 0.000 0.869 705 N CB -0.452 38.023 38.487 -0.021 0.000 1.022 705 N HN 0.148 nan 8.380 nan 0.000 0.433 706 T N 2.229 116.755 114.554 -0.048 0.000 2.902 706 T HA 0.043 4.393 4.350 -0.001 0.000 0.317 706 T C 0.487 175.125 174.700 -0.102 0.000 1.064 706 T CA 0.113 62.179 62.100 -0.056 0.000 1.130 706 T CB -0.139 68.677 68.868 -0.086 0.000 1.073 706 T HN 0.166 nan 8.240 nan 0.000 0.524 707 I N 2.538 123.063 120.570 -0.076 0.000 2.707 707 I HA 0.558 4.728 4.170 -0.001 0.000 0.309 707 I C 0.479 176.481 176.117 -0.192 0.000 1.001 707 I CA -1.153 60.059 61.300 -0.146 0.000 1.129 707 I CB 1.663 39.580 38.000 -0.138 0.000 1.308 707 I HN 0.565 nan 8.210 nan 0.000 0.466 708 I N -0.533 119.846 120.570 -0.319 0.000 4.526 708 I HA 0.474 4.644 4.170 -0.001 0.000 0.330 708 I C -0.332 175.399 176.117 -0.644 0.000 1.323 708 I CA -0.148 60.979 61.300 -0.289 0.000 1.218 708 I CB -0.753 37.122 38.000 -0.209 0.000 1.233 708 I HN 0.604 nan 8.210 nan 0.000 0.430 709 N N 0.577 118.810 118.700 -0.778 0.000 2.329 709 N HA 0.624 5.364 4.740 -0.001 0.000 0.282 709 N C -2.809 172.354 175.510 -0.579 0.000 1.198 709 N CA -1.260 51.365 53.050 -0.708 0.000 0.790 709 N CB 1.621 39.898 38.487 -0.350 0.000 1.579 709 N HN -0.201 nan 8.380 nan 0.000 0.475 710 P HA 0.113 nan 4.420 nan 0.000 0.270 710 P C -0.395 176.860 177.300 -0.075 0.000 1.227 710 P CA 0.044 63.122 63.100 -0.038 0.000 0.788 710 P CB 0.481 32.228 31.700 0.079 0.000 0.926 711 S N 0.723 116.404 115.700 -0.031 0.000 2.641 711 S HA 0.015 4.484 4.470 -0.001 0.000 0.261 711 S C 1.408 175.992 174.600 -0.027 0.000 1.257 711 S CA -0.578 57.601 58.200 -0.036 0.000 0.983 711 S CB 0.070 63.260 63.200 -0.018 0.000 0.990 711 S HN 0.450 nan 8.310 nan 0.000 0.572 712 E N 1.330 121.514 120.200 -0.026 0.000 2.279 712 E HA -0.232 4.118 4.350 -0.001 0.000 0.205 712 E C 1.070 177.664 176.600 -0.011 0.000 1.028 712 E CA 1.838 58.226 56.400 -0.020 0.000 0.830 712 E CB -0.583 29.107 29.700 -0.017 0.000 0.736 712 E HN 0.675 nan 8.360 nan 0.000 0.478 713 N N -0.876 117.821 118.700 -0.005 0.000 1.746 713 N HA 0.157 4.896 4.740 -0.001 0.000 0.227 713 N C 1.170 176.685 175.510 0.009 0.000 1.154 713 N CA 0.604 53.656 53.050 0.002 0.000 1.033 713 N CB -0.513 37.977 38.487 0.004 0.000 1.387 713 N HN -0.010 nan 8.380 nan 0.000 0.443 714 G N -1.547 107.263 108.800 0.016 0.000 5.021 714 G HA2 0.143 4.102 3.960 -0.001 0.000 0.254 714 G HA3 0.143 4.102 3.960 -0.001 0.000 0.254 714 G C -1.183 173.741 174.900 0.039 0.000 0.932 714 G CA -0.327 44.790 45.100 0.028 0.000 0.743 714 G HN 0.240 nan 8.290 nan 0.000 0.441 715 D N 2.121 122.544 120.400 0.038 0.000 2.429 715 D HA 0.125 4.764 4.640 -0.001 0.000 0.253 715 D C 1.698 178.055 176.300 0.095 0.000 1.294 715 D CA 0.376 54.404 54.000 0.046 0.000 1.063 715 D CB 1.042 41.861 40.800 0.031 0.000 1.096 715 D HN 0.312 nan 8.370 nan 0.000 0.516 716 T N -1.779 112.829 114.554 0.090 0.000 3.272 716 T HA 0.080 4.430 4.350 -0.001 0.000 0.250 716 T C 0.840 175.579 174.700 0.065 0.000 1.082 716 T CA -0.610 61.563 62.100 0.122 0.000 0.968 716 T CB -0.161 68.699 68.868 -0.013 0.000 1.015 716 T HN 0.159 nan 8.240 nan 0.000 0.563 717 S N 0.844 116.584 115.700 0.068 0.000 2.707 717 S HA 0.410 4.879 4.470 -0.001 0.000 0.276 717 S C 1.036 175.676 174.600 0.067 0.000 1.179 717 S CA -0.156 58.069 58.200 0.040 0.000 0.992 717 S CB 1.138 64.353 63.200 0.026 0.000 1.030 717 S HN 0.410 nan 8.310 nan 0.000 0.554 718 T N -1.797 112.786 114.554 0.049 0.000 3.278 718 T HA 0.161 4.510 4.350 -0.001 0.000 0.251 718 T C 1.021 175.747 174.700 0.045 0.000 1.039 718 T CA -0.063 62.074 62.100 0.061 0.000 0.935 718 T CB -0.779 68.129 68.868 0.067 0.000 1.034 718 T HN 0.603 nan 8.240 nan 0.000 0.575 719 N N 2.787 121.508 118.700 0.034 0.000 1.997 719 N HA -0.023 4.716 4.740 -0.001 0.000 0.198 719 N C 1.370 176.885 175.510 0.009 0.000 1.063 719 N CA 1.693 54.755 53.050 0.019 0.000 0.860 719 N CB -0.849 37.648 38.487 0.015 0.000 1.063 719 N HN 0.502 nan 8.380 nan 0.000 0.424 720 G N 0.344 109.148 108.800 0.008 0.000 2.916 720 G HA2 0.451 4.410 3.960 -0.001 0.000 0.280 720 G HA3 0.451 4.410 3.960 -0.001 0.000 0.280 720 G C -0.569 174.328 174.900 -0.004 0.000 0.758 720 G CA -0.162 44.936 45.100 -0.003 0.000 1.993 720 G HN 0.339 nan 8.290 nan 0.000 0.564 721 I N -0.266 120.299 120.570 -0.008 0.000 3.095 721 I HA 0.406 4.576 4.170 -0.001 0.000 0.310 721 I C -0.310 175.789 176.117 -0.030 0.000 1.196 721 I CA -1.101 60.194 61.300 -0.009 0.000 0.985 721 I CB 3.040 41.049 38.000 0.014 0.000 1.250 721 I HN 0.117 nan 8.210 nan 0.000 0.446 722 K N 4.356 124.737 120.400 -0.030 0.000 2.602 722 K HA 0.238 4.558 4.320 -0.001 0.000 0.201 722 K C -0.409 176.160 176.600 -0.052 0.000 1.070 722 K CA -0.621 55.638 56.287 -0.047 0.000 1.026 722 K CB 0.374 32.854 32.500 -0.034 0.000 1.534 722 K HN 0.454 nan 8.250 nan 0.000 0.560 723 K N 2.253 122.605 120.400 -0.081 0.000 2.117 723 K HA 0.347 4.667 4.320 -0.001 0.000 0.240 723 K C -0.297 176.238 176.600 -0.109 0.000 1.031 723 K CA -0.371 55.879 56.287 -0.062 0.000 0.909 723 K CB 0.855 33.334 32.500 -0.035 0.000 1.097 723 K HN 0.286 nan 8.250 nan 0.000 0.492 724 I N 0.992 121.547 120.570 -0.026 0.000 2.533 724 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 724 I C -0.261 175.916 176.117 0.099 0.000 1.056 724 I CA -1.187 60.100 61.300 -0.022 0.000 1.057 724 I CB 2.147 40.138 38.000 -0.015 0.000 1.240 724 I HN 0.506 nan 8.210 nan 0.000 0.423 725 L N 6.115 127.398 121.223 0.100 0.000 2.562 725 L HA 0.085 4.424 4.340 -0.001 0.000 0.271 725 L C 0.120 177.066 176.870 0.128 0.000 1.167 725 L CA 0.579 55.580 54.840 0.269 0.000 0.917 725 L CB 0.444 42.608 42.059 0.176 0.000 1.187 725 L HN 0.633 nan 8.230 nan 0.000 0.482 726 I N 5.488 126.137 120.570 0.131 0.000 4.244 726 I HA 0.281 4.451 4.170 -0.001 0.000 0.318 726 I C -0.148 176.071 176.117 0.171 0.000 1.282 726 I CA 0.366 61.677 61.300 0.018 0.000 1.276 726 I CB 0.344 38.239 38.000 -0.175 0.000 1.183 726 I HN 0.429 nan 8.210 nan 0.000 0.431 727 F N -0.648 119.275 119.950 -0.045 0.000 2.643 727 F HA 0.670 5.196 4.527 -0.001 0.000 0.314 727 F C -0.072 175.694 175.800 -0.056 0.000 1.096 727 F CA -0.965 57.005 58.000 -0.049 0.000 0.953 727 F CB 1.985 40.947 39.000 -0.063 0.000 1.345 727 F HN -0.363 nan 8.300 nan 0.000 0.468 728 S N 3.489 118.910 115.700 -0.465 0.000 2.927 728 S HA 0.251 4.721 4.470 -0.001 0.000 0.136 728 S C -1.659 172.706 174.600 -0.391 0.000 0.831 728 S CA -0.709 57.324 58.200 -0.278 0.000 0.882 728 S CB -0.407 62.711 63.200 -0.138 0.000 1.612 728 S HN 0.463 nan 8.310 nan 0.000 0.579 729 K N 1.815 121.940 120.400 -0.458 0.000 2.139 729 K HA 0.582 4.901 4.320 -0.001 0.000 0.243 729 K C 0.098 176.577 176.600 -0.202 0.000 0.983 729 K CA -0.845 55.226 56.287 -0.360 0.000 0.890 729 K CB 0.658 32.941 32.500 -0.361 0.000 1.090 729 K HN 0.300 nan 8.250 nan 0.000 0.445 730 K N 0.064 120.303 120.400 -0.268 0.000 2.102 730 K HA 0.187 4.506 4.320 -0.001 0.000 0.244 730 K C 1.529 178.010 176.600 -0.197 0.000 1.021 730 K CA -0.146 55.997 56.287 -0.240 0.000 0.913 730 K CB 0.482 32.696 32.500 -0.477 0.000 1.062 730 K HN 0.812 nan 8.250 nan 0.000 0.485 731 G N 0.581 109.355 108.800 -0.043 0.000 2.432 731 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 731 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 731 G C 1.191 176.104 174.900 0.022 0.000 1.135 731 G CA 1.066 46.157 45.100 -0.015 0.000 0.767 731 G HN 0.679 nan 8.290 nan 0.000 0.550 732 Y N -0.452 119.819 120.300 -0.049 0.000 2.511 732 Y HA 0.425 4.975 4.550 -0.001 0.000 0.279 732 Y C 1.541 177.431 175.900 -0.016 0.000 1.157 732 Y CA -0.230 57.848 58.100 -0.036 0.000 1.300 732 Y CB -0.141 38.296 38.460 -0.038 0.000 1.052 732 Y HN 0.227 nan 8.280 nan 0.000 0.529 733 E N 0.770 120.701 120.200 -0.449 0.000 2.349 733 E HA 0.283 4.633 4.350 -0.001 0.000 0.201 733 E C 0.359 176.888 176.600 -0.118 0.000 1.087 733 E CA 0.073 56.276 56.400 -0.329 0.000 1.128 733 E CB 0.078 29.498 29.700 -0.466 0.000 1.188 733 E HN 0.619 nan 8.360 nan 0.000 0.445 734 I N -1.612 118.930 120.570 -0.046 0.000 3.357 734 I HA 0.326 4.495 4.170 -0.001 0.000 0.267 734 I C 0.869 177.008 176.117 0.036 0.000 1.061 734 I CA -0.212 61.104 61.300 0.026 0.000 1.727 734 I CB 1.133 39.158 38.000 0.043 0.000 1.756 734 I HN 0.123 nan 8.210 nan 0.000 0.402 735 G N 0.000 108.818 108.800 0.030 0.000 5.446 735 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 735 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 735 G CA 0.000 45.121 45.100 0.035 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925