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_K 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 4.379 4.120 0.000 0.000 0.304 175 V C -1.803 174.282 176.094 -0.015 0.000 1.040 175 V CA -0.804 61.488 62.300 -0.014 0.000 1.149 175 V CB -0.115 31.694 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 -0.719 176.572 177.300 -0.016 0.000 1.199 176 P CA 0.321 63.416 63.100 -0.008 0.000 0.763 176 P CB 0.211 31.911 31.700 -0.001 0.000 0.790 177 D N 1.708 122.100 120.400 -0.013 0.000 2.362 177 D HA 0.102 4.742 4.640 0.000 0.000 0.232 177 D C 0.748 177.048 176.300 0.000 0.000 1.329 177 D CA -0.437 53.552 54.000 -0.019 0.000 0.944 177 D CB 0.666 41.439 40.800 -0.045 0.000 1.471 177 D HN 0.011 nan 8.370 nan 0.000 0.533 178 R N 1.379 121.885 120.500 0.010 0.000 2.062 178 R HA -0.036 4.304 4.340 0.000 0.000 0.231 178 R C 1.348 177.673 176.300 0.041 0.000 1.136 178 R CA 1.874 57.988 56.100 0.022 0.000 0.948 178 R CB -0.334 29.979 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 0.000 0.000 0.199 179 D C 0.641 177.020 176.300 0.131 0.000 0.997 179 D CA 1.555 55.605 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 -0.604 118.138 118.700 0.071 0.000 2.800 180 N HA -0.236 4.504 4.740 0.000 0.000 0.250 180 N C -0.011 175.560 175.510 0.101 0.000 1.078 180 N CA 1.368 54.469 53.050 0.084 0.000 0.804 180 N CB -1.650 36.908 38.487 0.119 0.000 1.135 180 N HN 0.599 nan 8.380 nan 0.000 0.565 181 D N -1.870 118.530 120.400 0.001 0.000 2.234 181 D HA 0.198 4.838 4.640 0.000 0.000 0.205 181 D C 1.647 177.834 176.300 -0.189 0.000 0.962 181 D CA 1.333 55.242 54.000 -0.152 0.000 0.855 181 D CB -0.446 40.149 40.800 -0.343 0.000 0.951 181 D HN 0.648 nan 8.370 nan 0.000 0.500 182 G N -0.415 108.225 108.800 -0.266 0.000 2.183 182 G HA2 -0.138 3.822 3.960 0.000 0.000 0.168 182 G HA3 -0.138 3.822 3.960 0.000 0.000 0.168 182 G C -0.106 174.445 174.900 -0.581 0.000 1.008 182 G CA -0.127 44.667 45.100 -0.511 0.000 0.677 182 G HN 0.323 nan 8.290 nan 0.000 0.498 183 I N 1.754 122.093 120.570 -0.386 0.000 2.464 183 I HA 0.264 4.434 4.170 0.000 0.000 0.277 183 I C -2.380 173.603 176.117 -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 -0.067 0.000 0.736 185 D N 2.688 123.073 120.400 -0.025 0.000 2.984 185 D HA -0.310 4.330 4.640 0.000 0.000 0.266 185 D C 1.962 178.282 176.300 0.032 0.000 1.083 185 D CA 2.601 56.605 54.000 0.006 0.000 0.985 185 D CB -1.191 39.615 40.800 0.010 0.000 1.137 185 D HN 0.502 nan 8.370 nan 0.000 0.495 186 S N 1.373 117.093 115.700 0.034 0.000 2.422 186 S HA -0.287 4.183 4.470 0.000 0.000 0.248 186 S C 2.395 177.050 174.600 0.092 0.000 1.069 186 S CA 2.086 60.319 58.200 0.055 0.000 1.214 186 S CB -1.213 62.015 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 4.083 4.340 0.000 0.000 0.222 187 L C 3.101 180.188 176.870 0.363 0.000 1.082 187 L CA 2.414 57.356 54.840 0.170 0.000 0.785 187 L CB -0.709 41.372 42.059 0.038 0.000 0.895 187 L HN 0.541 nan 8.230 nan 0.000 0.439 188 E N -0.673 119.679 120.200 0.254 0.000 2.338 188 E HA -0.138 4.212 4.350 0.000 0.000 0.197 188 E C 1.878 178.606 176.600 0.214 0.000 1.007 188 E CA 0.770 57.403 56.400 0.388 0.000 0.849 188 E CB 0.304 30.109 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 0.000 0.000 0.240 189 V C 1.510 177.639 176.094 0.058 0.000 1.054 189 V CA 1.019 63.364 62.300 0.074 0.000 1.076 189 V CB -0.080 31.777 31.823 0.056 0.000 0.748 189 V HN 0.128 nan 8.190 nan 0.000 0.474 190 E N 0.759 121.008 120.200 0.081 0.000 2.502 190 E HA 0.378 4.728 4.350 0.000 0.000 0.194 190 E C 0.850 177.497 176.600 0.079 0.000 1.062 190 E CA 0.541 56.988 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 1.098 109.924 108.800 0.043 0.000 2.784 191 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 191 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 191 G C -0.924 174.014 174.900 0.064 0.000 1.156 191 G CA -0.487 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 -2.060 118.202 120.300 -0.064 0.000 2.871 192 Y HA 0.905 5.455 4.550 0.000 0.000 0.331 192 Y C -0.071 175.794 175.900 -0.058 0.000 1.378 192 Y CA -0.326 57.784 58.100 0.017 0.000 1.079 192 Y CB 0.960 39.449 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 4.968 4.350 0.000 0.000 0.300 193 T C -2.503 172.375 174.700 0.298 0.000 1.751 193 T CA -0.249 62.033 62.100 0.302 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 1.900 121.965 119.914 0.252 0.000 2.971 194 V HA 0.768 4.888 4.120 0.000 0.000 0.309 194 V C -0.769 175.433 176.094 0.181 0.000 1.130 194 V CA -0.633 61.796 62.300 0.215 0.000 0.964 194 V CB 2.058 34.003 31.823 0.204 0.000 1.029 194 V HN 1.086 nan 8.190 nan 0.000 0.427 195 D N 1.157 121.678 120.400 0.200 0.000 2.732 195 D HA 0.743 5.383 4.640 0.000 0.000 0.292 195 D C -1.326 175.078 176.300 0.174 0.000 1.135 195 D CA -0.262 53.849 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 0.170 120.174 119.914 0.150 0.000 2.419 196 V HA 0.487 4.607 4.120 0.000 0.000 0.287 196 V C 0.789 176.973 176.094 0.150 0.000 1.017 196 V CA -0.815 61.552 62.300 0.111 0.000 0.844 196 V CB 0.955 32.809 31.823 0.053 0.000 1.011 196 V HN 0.663 nan 8.190 nan 0.000 0.429 197 K N 4.007 124.557 120.400 0.249 0.000 1.986 197 K HA -0.057 4.263 4.320 0.000 0.000 0.216 197 K C 1.583 178.272 176.600 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 0.493 119.280 118.700 0.145 0.000 2.009 198 N HA -0.125 4.615 4.740 0.000 0.000 0.195 198 N C 0.794 176.334 175.510 0.052 0.000 1.076 198 N CA 1.459 54.559 53.050 0.085 0.000 0.863 198 N CB -0.073 38.460 38.487 0.077 0.000 1.062 198 N HN 0.258 nan 8.380 nan 0.000 0.425 199 K N 0.136 120.548 120.400 0.021 0.000 2.625 199 K HA 0.256 4.576 4.320 0.000 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 1.024 33.527 32.500 0.005 0.000 0.900 199 K HN 0.079 nan 8.250 nan 0.000 0.540 200 R N 0.655 121.091 120.500 -0.107 0.000 2.720 200 R HA 0.407 4.747 4.340 0.000 0.000 0.272 200 R C 0.081 176.194 176.300 -0.313 0.000 0.991 200 R CA -0.473 55.476 56.100 -0.252 0.000 1.010 200 R CB 0.518 30.561 30.300 -0.429 0.000 1.141 200 R HN 0.010 nan 8.270 nan 0.000 0.494 201 T N -1.145 113.224 114.554 -0.309 0.000 2.743 201 T HA 0.569 4.919 4.350 0.000 0.000 0.292 201 T C -0.625 173.932 174.700 -0.239 0.000 0.972 201 T CA -0.493 61.503 62.100 -0.174 0.000 0.967 201 T CB 0.050 68.887 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 0.487 5.014 4.527 0.000 0.000 0.352 202 F C -0.071 175.792 175.800 0.105 0.000 1.123 202 F CA -1.821 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 0.000 0.000 0.289 203 L C -0.111 176.861 176.870 0.170 0.000 1.064 203 L CA 0.335 55.285 54.840 0.184 0.000 0.824 203 L CB 0.168 42.267 42.059 0.065 0.000 1.202 203 L HN 0.514 nan 8.230 nan 0.000 0.433 204 S N 6.678 122.501 115.700 0.205 0.000 2.600 204 S HA 0.802 5.272 4.470 0.000 0.000 0.300 204 S C -2.745 172.008 174.600 0.254 0.000 1.087 204 S CA -1.507 56.818 58.200 0.207 0.000 0.965 204 S CB 1.656 65.006 63.200 0.250 0.000 1.089 204 S HN 0.563 nan 8.310 nan 0.000 0.496 205 P HA 0.060 nan 4.420 nan 0.000 0.273 205 P C -0.375 177.180 177.300 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 32.210 31.700 0.213 0.000 1.011 206 W N 1.622 122.996 121.300 0.124 0.000 2.158 206 W HA 0.211 4.871 4.660 0.000 0.000 0.339 206 W C -0.693 175.971 176.519 0.241 0.000 1.294 206 W CA -0.293 57.134 57.345 0.137 0.000 1.231 206 W CB 0.533 30.021 29.460 0.046 0.000 1.143 206 W HN 0.121 nan 8.180 nan 0.000 0.571 207 I N 5.447 125.873 120.570 -0.240 0.000 2.649 207 I HA -0.055 4.115 4.170 0.000 0.000 0.275 207 I C 1.036 176.659 176.117 -0.824 0.000 1.180 207 I CA -0.430 60.616 61.300 -0.423 0.000 1.049 207 I CB 0.699 38.452 38.000 -0.412 0.000 1.234 207 I HN 0.455 nan 8.210 nan 0.000 0.506 208 S N 3.177 118.389 115.700 -0.813 0.000 2.421 208 S HA -0.210 4.260 4.470 0.000 0.000 0.239 208 S C 1.536 175.907 174.600 -0.382 0.000 1.054 208 S CA 1.659 59.512 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 1.728 120.230 118.700 -0.331 0.000 2.075 209 N HA 0.040 4.780 4.740 0.000 0.000 0.192 209 N C 1.943 177.303 175.510 -0.251 0.000 1.081 209 N CA 1.179 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 -0.293 120.119 120.570 -0.265 0.000 2.227 210 I HA -0.331 3.839 4.170 0.000 0.000 0.250 210 I C 2.057 178.050 176.117 -0.208 0.000 1.087 210 I CA 1.788 62.943 61.300 -0.240 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 2.268 211 H HA -0.099 4.457 4.556 0.000 0.000 0.304 211 H C 2.125 177.351 175.328 -0.171 0.000 1.064 211 H CA 1.958 57.844 56.048 -0.269 0.000 1.316 211 H CB -0.626 28.756 29.762 -0.634 0.000 1.386 211 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 0.000 0.000 0.201 212 E C 1.539 178.170 176.600 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 4.310 4.320 0.000 0.000 0.205 213 K C 1.925 178.551 176.600 0.042 0.000 1.042 213 K CA 0.851 57.146 56.287 0.014 0.000 0.949 213 K CB -0.009 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 0.115 120.550 120.400 0.057 0.000 2.520 214 K HA -0.091 4.229 4.320 0.000 0.000 0.197 214 K C 0.952 177.602 176.600 0.083 0.000 1.043 214 K CA 0.890 57.221 56.287 0.074 0.000 0.944 214 K CB -0.035 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 0.730 109.586 108.800 0.093 0.000 2.176 215 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 215 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 215 G C 0.315 175.271 174.900 0.093 0.000 0.986 215 G CA -0.133 45.019 45.100 0.086 0.000 0.643 215 G HN 0.123 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 0.506 4.846 4.340 0.000 0.000 0.200 216 L C 1.190 178.063 176.870 0.004 0.000 1.154 216 L CA 0.731 55.623 54.840 0.087 0.000 0.856 216 L CB -0.069 42.081 42.059 0.151 0.000 1.297 216 L HN 0.237 nan 8.230 nan 0.000 0.550 217 T N -1.251 113.125 114.554 -0.297 0.000 2.901 217 T HA 0.253 4.603 4.350 0.000 0.000 0.293 217 T C -0.756 173.243 174.700 -1.168 0.000 1.084 217 T CA -0.789 60.944 62.100 -0.611 0.000 1.008 217 T CB 1.869 70.293 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 0.282 4.602 4.320 0.000 0.000 0.270 218 K C -1.191 174.847 176.600 -0.936 0.000 1.098 218 K CA -0.440 54.965 56.287 -1.469 0.000 0.943 218 K CB 0.006 31.680 32.500 -1.376 0.000 1.316 218 K HN 0.477 nan 8.250 nan 0.000 0.447 219 Y N 3.361 123.149 120.300 -0.853 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 57.023 58.100 -0.955 0.000 1.498 219 Y CB 0.349 38.232 38.460 -0.962 0.000 1.362 219 Y HN 0.309 nan 8.280 nan 0.000 0.494 220 K N 2.999 123.108 120.400 -0.485 0.000 2.268 220 K HA 0.421 4.741 4.320 0.000 0.000 0.276 220 K C -0.145 176.372 176.600 -0.138 0.000 1.080 220 K CA -0.151 55.947 56.287 -0.316 0.000 0.910 220 K CB 0.398 32.783 32.500 -0.191 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 4.884 4.470 0.000 0.000 0.286 221 S C -0.298 174.341 174.600 0.066 0.000 1.080 221 S CA -0.831 57.398 58.200 0.048 0.000 0.953 221 S CB 1.236 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 1.726 117.464 115.700 0.063 0.000 2.500 222 S HA 0.528 4.998 4.470 0.000 0.000 0.301 222 S C -2.175 172.453 174.600 0.047 0.000 1.092 222 S CA -2.041 56.189 58.200 0.050 0.000 1.030 222 S CB 1.613 64.837 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 0.276 177.595 177.300 0.032 0.000 1.177 223 P CA 0.655 63.773 63.100 0.030 0.000 0.773 223 P CB 0.215 31.932 31.700 0.029 0.000 0.878 224 E N -0.201 120.022 120.200 0.038 0.000 2.465 224 E HA 0.151 4.501 4.350 0.000 0.000 0.195 224 E C 0.079 176.716 176.600 0.062 0.000 1.028 224 E CA 0.053 56.479 56.400 0.044 0.000 0.899 224 E CB 0.350 30.071 29.700 0.034 0.000 1.032 224 E HN 0.324 nan 8.360 nan 0.000 0.468 225 K N -0.174 120.268 120.400 0.070 0.000 2.443 225 K HA 0.114 4.434 4.320 0.000 0.000 0.252 225 K C -0.564 176.116 176.600 0.135 0.000 0.933 225 K CA -0.640 55.708 56.287 0.102 0.000 0.792 225 K CB 1.527 34.074 32.500 0.078 0.000 1.185 225 K HN -0.008 nan 8.250 nan 0.000 0.425 226 W N 2.306 123.607 121.300 0.001 0.000 2.364 226 W HA -0.092 4.568 4.660 0.000 0.000 0.281 226 W C 0.517 177.046 176.519 0.017 0.000 1.219 226 W CA 1.253 58.599 57.345 0.001 0.000 1.220 226 W CB 0.496 29.944 29.460 -0.019 0.000 1.127 226 W HN 0.395 nan 8.180 nan 0.000 0.556 227 S N -0.924 114.872 115.700 0.159 0.000 2.423 227 S HA 0.164 4.634 4.470 0.000 0.000 0.213 227 S C 0.629 175.278 174.600 0.082 0.000 1.131 227 S CA -0.056 58.187 58.200 0.070 0.000 1.155 227 S CB 0.208 63.515 63.200 0.178 0.000 1.202 227 S HN -0.008 nan 8.310 nan 0.000 0.441 228 T N 2.930 117.511 114.554 0.046 0.000 2.751 228 T HA -0.202 4.148 4.350 0.000 0.000 0.268 228 T C 1.934 176.660 174.700 0.043 0.000 1.045 228 T CA 1.989 64.117 62.100 0.046 0.000 1.142 228 T CB -0.249 68.642 68.868 0.039 0.000 0.851 228 T HN 0.779 nan 8.240 nan 0.000 0.474 229 A N -0.114 122.736 122.820 0.050 0.000 2.123 229 A HA 0.296 4.616 4.320 0.000 0.000 0.214 229 A C 1.940 179.552 177.584 0.047 0.000 1.152 229 A CA 1.266 53.324 52.037 0.035 0.000 0.728 229 A CB -0.154 18.871 19.000 0.042 0.000 0.814 229 A HN 0.370 nan 8.150 nan 0.000 0.464 230 S N -1.220 114.530 115.700 0.084 0.000 1.646 230 S HA -0.203 4.267 4.470 0.000 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 -1.938 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 3.947 124.449 120.400 0.171 0.000 2.370 231 D HA 0.197 4.837 4.640 0.000 0.000 0.235 231 D C -1.915 174.501 176.300 0.192 0.000 1.228 231 D CA -0.638 53.520 54.000 0.263 0.000 0.884 231 D CB -0.237 40.827 40.800 0.440 0.000 1.201 231 D HN 0.271 nan 8.370 nan 0.000 0.456 232 P HA 0.062 nan 4.420 nan 0.000 0.231 232 P C -1.256 175.717 177.300 -0.545 0.000 1.756 232 P CA -0.051 62.858 63.100 -0.318 0.000 0.990 232 P CB -0.929 30.379 31.700 -0.654 0.000 1.973 233 Y N -0.912 119.527 120.300 0.230 0.000 2.278 233 Y HA 0.097 4.647 4.550 0.000 0.000 0.328 233 Y C 0.603 176.376 175.900 -0.212 0.000 1.166 233 Y CA -0.938 57.204 58.100 0.070 0.000 1.211 233 Y CB 0.905 39.374 38.460 0.016 0.000 1.167 233 Y HN 0.036 nan 8.280 nan 0.000 0.434 234 S N 1.120 116.392 115.700 -0.713 0.000 2.563 234 S HA -0.061 4.409 4.470 0.000 0.000 0.294 234 S C 0.889 175.172 174.600 -0.528 0.000 1.279 234 S CA -0.089 57.344 58.200 -1.278 0.000 1.069 234 S CB 0.772 62.791 63.200 -1.968 0.000 0.828 234 S HN 0.681 nan 8.310 nan 0.000 0.497 235 D N 2.214 122.393 120.400 -0.369 0.000 2.192 235 D HA -0.215 4.425 4.640 0.000 0.000 0.189 235 D C 1.330 177.528 176.300 -0.170 0.000 1.007 235 D CA 1.786 55.676 54.000 -0.183 0.000 0.859 235 D CB -0.406 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 -0.188 4.339 4.527 0.000 0.000 0.296 236 F C 2.324 177.950 175.800 -0.290 0.000 1.133 236 F CA 1.671 59.483 58.000 -0.313 0.000 1.188 236 F CB -0.690 38.125 39.000 -0.309 0.000 0.968 236 F HN -0.080 nan 8.300 nan 0.000 0.476 237 E N 0.087 119.959 120.200 -0.546 0.000 2.197 237 E HA -0.317 4.033 4.350 0.000 0.000 0.205 237 E C 2.130 178.435 176.600 -0.492 0.000 1.029 237 E CA 2.046 58.089 56.400 -0.595 0.000 0.828 237 E CB -0.148 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 0.000 0.000 0.211 238 K C 2.398 178.785 176.600 -0.355 0.000 1.039 238 K CA 1.446 57.545 56.287 -0.315 0.000 0.947 238 K CB -0.501 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 -0.310 119.371 119.914 -0.388 0.000 2.278 239 V HA -0.296 3.825 4.120 0.000 0.000 0.251 239 V C 2.271 178.217 176.094 -0.247 0.000 1.062 239 V CA 2.570 64.641 62.300 -0.382 0.000 1.038 239 V CB -1.446 30.196 31.823 -0.302 0.000 0.646 239 V HN 0.448 nan 8.190 nan 0.000 0.447 240 T N -0.402 113.933 114.554 -0.365 0.000 2.881 240 T HA 0.106 4.456 4.350 0.000 0.000 0.270 240 T C 1.633 176.136 174.700 -0.329 0.000 1.068 240 T CA 2.483 64.347 62.100 -0.394 0.000 1.131 240 T CB -0.779 67.498 68.868 -0.986 0.000 0.871 240 T HN 1.712 nan 8.240 nan 0.000 0.479 241 G N 0.963 109.550 108.800 -0.356 0.000 2.195 241 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 241 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 241 G C 0.317 175.014 174.900 -0.337 0.000 0.984 241 G CA 0.100 45.040 45.100 -0.266 0.000 0.633 241 G HN 0.605 nan 8.290 nan 0.000 0.525 242 R N 0.608 120.785 120.500 -0.538 0.000 3.247 242 R HA 0.667 5.007 4.340 0.000 0.000 0.212 242 R C 0.334 176.004 176.300 -1.050 0.000 1.604 242 R CA 0.519 56.100 56.100 -0.865 0.000 1.279 242 R CB 0.012 29.729 30.300 -0.971 0.000 1.277 242 R HN 0.587 nan 8.270 nan 0.000 0.669 243 I N -0.945 119.308 120.570 -0.529 0.000 3.099 243 I HA 0.160 4.330 4.170 0.000 0.000 0.308 243 I C -1.314 174.822 176.117 0.032 0.000 1.405 243 I CA -1.050 60.135 61.300 -0.191 0.000 0.953 243 I CB 2.398 40.321 38.000 -0.128 0.000 1.324 243 I HN 0.209 nan 8.210 nan 0.000 0.495 244 D N 4.166 124.674 120.400 0.180 0.000 2.479 244 D HA -0.032 4.608 4.640 0.000 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 0.000 0.000 0.197 245 K C 1.049 177.686 176.600 0.062 0.000 1.043 245 K CA 0.362 56.686 56.287 0.062 0.000 0.944 245 K CB -0.007 32.531 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 4.683 4.740 0.000 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 0.187 38.759 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 0.000 0.000 0.305 247 V C 0.659 176.723 176.094 -0.051 0.000 1.055 247 V CA 0.184 62.450 62.300 -0.057 0.000 1.209 247 V CB -0.014 31.665 31.823 -0.241 0.000 0.877 247 V HN 0.179 nan 8.190 nan 0.000 0.489 248 S N 7.737 123.416 115.700 -0.035 0.000 2.561 248 S HA -0.006 4.464 4.470 0.000 0.000 0.294 248 S C -1.207 173.374 174.600 -0.032 0.000 1.294 248 S CA -0.504 57.682 58.200 -0.023 0.000 1.055 248 S CB 0.558 63.748 63.200 -0.016 0.000 0.819 248 S HN 0.681 nan 8.310 nan 0.000 0.503 249 P HA -0.194 nan 4.420 nan 0.000 0.212 249 P C 1.662 178.963 177.300 0.000 0.000 1.178 249 P CA 1.038 64.136 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 0.137 120.341 120.200 0.007 0.000 2.448 250 E HA -0.177 4.173 4.350 0.000 0.000 0.203 250 E C 1.336 177.924 176.600 -0.020 0.000 1.046 250 E CA 1.708 58.109 56.400 0.001 0.000 0.871 250 E CB -0.974 28.712 29.700 -0.023 0.000 0.790 250 E HN 0.230 nan 8.360 nan 0.000 0.545 251 A N 0.797 123.598 122.820 -0.031 0.000 2.303 251 A HA 0.211 4.531 4.320 0.000 0.000 0.217 251 A C 2.008 179.550 177.584 -0.070 0.000 1.205 251 A CA 0.101 52.110 52.037 -0.046 0.000 0.875 251 A CB -0.068 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 0.292 120.750 120.500 -0.070 0.000 2.328 252 R HA -0.041 4.299 4.340 0.000 0.000 0.207 252 R C 0.574 176.783 176.300 -0.152 0.000 1.056 252 R CA 0.405 56.429 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 0.610 nan 8.270 nan 0.000 0.471 253 H N -0.328 118.637 119.070 -0.175 0.000 2.548 253 H HA 0.160 4.716 4.556 0.000 0.000 0.331 253 H C -1.925 173.302 175.328 -0.169 0.000 1.093 253 H CA -2.482 53.446 56.048 -0.200 0.000 1.367 253 H CB 1.784 31.524 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 0.780 178.197 177.300 0.194 0.000 1.142 254 P CA 1.236 64.343 63.100 0.011 0.000 0.788 254 P CB 0.215 31.835 31.700 -0.132 0.000 0.767 255 L N -2.682 118.820 121.223 0.465 0.000 2.959 255 L HA 0.186 4.526 4.340 0.000 0.000 0.259 255 L C 0.002 176.835 176.870 -0.061 0.000 1.185 255 L CA -0.214 54.687 54.840 0.102 0.000 0.998 255 L CB 0.720 42.809 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 4.615 4.120 0.000 0.000 0.284 256 V C 0.701 176.771 176.094 -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 0.265 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 0.441 4.761 4.320 0.000 0.000 0.235 257 A C 0.864 178.500 177.584 0.086 0.000 1.044 257 A CA 0.737 52.740 52.037 -0.057 0.000 0.754 257 A CB 0.213 19.035 19.000 -0.297 0.000 0.968 257 A HN 1.593 nan 8.150 nan 0.000 0.509 258 A N 3.079 126.012 122.820 0.188 0.000 3.113 258 A HA 0.553 4.873 4.320 0.000 0.000 0.307 258 A C -0.078 177.796 177.584 0.484 0.000 1.025 258 A CA -0.513 51.670 52.037 0.245 0.000 1.012 258 A CB -0.489 18.554 19.000 0.073 0.000 1.085 258 A HN 1.045 nan 8.150 nan 0.000 0.519 259 Y N -1.760 118.607 120.300 0.111 0.000 2.496 259 Y HA 0.845 5.395 4.550 0.000 0.000 0.331 259 Y C -3.104 172.635 175.900 -0.267 0.000 1.140 259 Y CA -3.347 54.696 58.100 -0.096 0.000 1.166 259 Y CB 1.208 39.657 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 -0.309 62.507 63.100 -0.474 0.000 0.821 260 P CB 1.496 32.901 31.700 -0.492 0.000 1.013 261 I N 1.996 122.364 120.570 -0.336 0.000 2.529 261 I HA 0.324 4.494 4.170 0.000 0.000 0.284 261 I C -0.828 175.175 176.117 -0.190 0.000 1.088 261 I CA -0.876 60.281 61.300 -0.238 0.000 1.062 261 I CB 2.064 39.864 38.000 -0.333 0.000 1.218 261 I HN 0.061 nan 8.210 nan 0.000 0.442 262 V N 7.206 127.020 119.914 -0.167 0.000 2.680 262 V HA 0.671 4.791 4.120 0.000 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 -0.218 0.000 0.908 262 V CB 2.019 33.602 31.823 -0.401 0.000 1.001 262 V HN 0.888 nan 8.190 nan 0.000 0.431 263 H N 3.350 122.376 119.070 -0.072 0.000 2.946 263 H HA 0.816 5.372 4.556 0.000 0.000 0.365 263 H C -1.582 173.730 175.328 -0.027 0.000 1.197 263 H CA -1.063 54.965 56.048 -0.032 0.000 1.131 263 H CB 1.773 31.506 29.762 -0.049 0.000 1.849 263 H HN 0.447 nan 8.280 nan 0.000 0.555 264 V N 1.759 121.783 119.914 0.183 0.000 2.427 264 V HA 0.241 4.361 4.120 0.000 0.000 0.286 264 V C -0.331 175.833 176.094 0.118 0.000 1.034 264 V CA -0.524 61.790 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 0.886 nan 8.190 nan 0.000 0.452 265 D N 4.441 124.850 120.400 0.015 0.000 2.217 265 D HA 0.430 5.070 4.640 0.000 0.000 0.243 265 D C -0.565 175.746 176.300 0.019 0.000 1.054 265 D CA -0.494 53.559 54.000 0.087 0.000 0.838 265 D CB 1.766 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 4.722 4.480 0.000 0.000 0.322 266 M C 0.459 176.768 176.300 0.015 0.000 0.962 266 M CA -0.354 54.946 55.300 -0.001 0.000 0.927 266 M CB 0.959 33.553 32.600 -0.010 0.000 1.466 266 M HN 0.369 nan 8.290 nan 0.000 0.412 267 E N 2.621 122.828 120.200 0.012 0.000 2.047 267 E HA -0.098 4.252 4.350 0.000 0.000 0.191 267 E C -0.414 176.188 176.600 0.004 0.000 0.987 267 E CA 1.057 57.464 56.400 0.013 0.000 0.799 267 E CB 0.136 29.839 29.700 0.005 0.000 0.752 267 E HN 0.824 nan 8.360 nan 0.000 0.449 268 N N -0.337 118.359 118.700 -0.007 0.000 2.504 268 N HA 0.297 5.037 4.740 0.000 0.000 0.268 268 N C -0.889 174.606 175.510 -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 39.422 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 0.000 0.000 0.312 269 I C -0.772 175.301 176.117 -0.075 0.000 1.063 269 I CA -1.347 59.919 61.300 -0.056 0.000 1.031 269 I CB 2.050 40.007 38.000 -0.072 0.000 1.243 269 I HN 0.634 nan 8.210 nan 0.000 0.483 270 I N 3.291 123.812 120.570 -0.082 0.000 2.590 270 I HA 0.367 4.537 4.170 0.000 0.000 0.283 270 I C -1.639 174.424 176.117 -0.090 0.000 1.154 270 I CA -0.416 60.831 61.300 -0.088 0.000 1.067 270 I CB 1.254 39.222 38.000 -0.053 0.000 1.243 270 I HN 0.565 nan 8.210 nan 0.000 0.451 271 L N 7.032 128.170 121.223 -0.142 0.000 2.292 271 L HA 0.610 4.950 4.340 0.000 0.000 0.284 271 L C 0.042 176.900 176.870 -0.021 0.000 1.065 271 L CA -0.212 54.575 54.840 -0.088 0.000 0.806 271 L CB 1.636 43.576 42.059 -0.197 0.000 1.175 271 L HN 0.688 nan 8.230 nan 0.000 0.431 272 S N 1.134 116.852 115.700 0.030 0.000 2.579 272 S HA 0.464 4.934 4.470 0.000 0.000 0.272 272 S C -1.009 173.603 174.600 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 64.994 63.200 0.001 0.000 1.122 272 S HN 0.591 nan 8.310 nan 0.000 0.468 273 K N 1.507 121.903 120.400 -0.007 0.000 2.383 273 K HA 0.193 4.513 4.320 0.000 0.000 0.286 273 K C -0.099 176.494 176.600 -0.013 0.000 1.051 273 K CA -0.532 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 3.397 122.093 118.700 -0.007 0.000 2.359 274 N HA -0.127 4.613 4.740 0.000 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 0.644 116.343 115.700 -0.001 0.000 2.416 284 S HA 0.434 4.904 4.470 0.000 0.000 0.287 284 S C 0.640 175.240 174.600 -0.000 0.000 1.139 284 S CA 0.187 58.386 58.200 -0.001 0.000 1.058 284 S CB 0.901 64.100 63.200 -0.003 0.000 0.967 284 S HN 0.201 nan 8.310 nan 0.000 0.495 285 Q N 2.098 121.899 119.800 0.001 0.000 2.427 285 Q HA 0.064 4.404 4.340 0.000 0.000 0.249 285 Q C 1.322 177.324 176.000 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 29.125 28.738 0.001 0.000 1.273 285 Q HN 0.813 nan 8.270 nan 0.000 0.524 286 T N -1.734 112.825 114.554 0.007 0.000 3.054 286 T HA 0.205 4.555 4.350 0.000 0.000 0.255 286 T C 1.099 175.809 174.700 0.018 0.000 1.035 286 T CA -0.389 61.719 62.100 0.013 0.000 0.941 286 T CB 0.230 69.108 68.868 0.016 0.000 1.026 286 T HN -0.068 nan 8.240 nan 0.000 0.533 287 R N 2.817 123.325 120.500 0.013 0.000 2.423 287 R HA 0.190 4.530 4.340 0.000 0.000 0.248 287 R C 0.468 176.777 176.300 0.014 0.000 1.019 287 R CA 0.108 56.218 56.100 0.017 0.000 1.119 287 R CB -1.034 29.270 30.300 0.007 0.000 1.176 287 R HN 0.682 nan 8.270 nan 0.000 0.526 288 T N -1.798 112.761 114.554 0.008 0.000 2.848 288 T HA 0.629 4.979 4.350 0.000 0.000 0.285 288 T C 0.314 174.999 174.700 -0.025 0.000 0.995 288 T CA -0.980 61.116 62.100 -0.008 0.000 0.970 288 T CB 1.731 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 0.133 120.660 120.570 -0.072 0.000 2.385 289 I HA 0.780 4.950 4.170 0.000 0.000 0.294 289 I C -0.184 175.847 176.117 -0.144 0.000 0.988 289 I CA -0.635 60.588 61.300 -0.128 0.000 1.265 289 I CB 1.879 39.687 38.000 -0.321 0.000 1.388 289 I HN 0.653 nan 8.210 nan 0.000 0.480 290 S N 5.572 121.216 115.700 -0.093 0.000 2.652 290 S HA 0.431 4.901 4.470 0.000 0.000 0.252 290 S C -0.636 173.936 174.600 -0.046 0.000 1.219 290 S CA -0.788 57.367 58.200 -0.075 0.000 1.151 290 S CB 0.270 63.444 63.200 -0.043 0.000 1.080 290 S HN 0.598 nan 8.310 nan 0.000 0.481 291 K N 2.790 123.156 120.400 -0.055 0.000 2.166 291 K HA 0.508 4.828 4.320 0.000 0.000 0.245 291 K C -0.192 176.410 176.600 0.003 0.000 0.967 291 K CA -0.816 55.472 56.287 0.002 0.000 0.863 291 K CB 0.774 33.304 32.500 0.050 0.000 1.107 291 K HN 0.526 nan 8.250 nan 0.000 0.436 292 N N 0.014 118.729 118.700 0.025 0.000 2.413 292 N HA 0.369 5.109 4.740 0.000 0.000 0.266 292 N C -0.508 175.022 175.510 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 5.010 4.350 0.000 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 1.601 117.319 115.700 0.030 0.000 2.669 294 S HA 0.613 5.083 4.470 0.000 0.000 0.315 294 S C -0.183 174.428 174.600 0.019 0.000 1.106 294 S CA -0.714 57.502 58.200 0.026 0.000 1.107 294 S CB 1.085 64.297 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 0.000 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 0.650 nan 8.240 nan 0.000 0.505 296 S N 0.767 116.425 115.700 -0.070 0.000 2.586 296 S HA 0.418 4.888 4.470 0.000 0.000 0.296 296 S C -0.762 173.687 174.600 -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 -0.458 0.000 2.740 297 R HA 0.338 4.678 4.340 0.000 0.000 0.263 297 R C 0.870 177.059 176.300 -0.185 0.000 0.997 297 R CA 1.363 57.209 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 -1.700 112.792 114.554 -0.103 0.000 2.724 298 T HA 0.311 4.661 4.350 0.000 0.000 0.274 298 T C -0.443 174.298 174.700 0.069 0.000 0.984 298 T CA -0.610 61.475 62.100 -0.025 0.000 1.024 298 T CB 1.607 70.467 68.868 -0.013 0.000 1.320 298 T HN 0.781 nan 8.240 nan 0.000 0.555 299 H N -0.027 119.009 119.070 -0.057 0.000 3.757 299 H HA 0.262 4.818 4.556 0.000 0.000 0.214 299 H C -0.025 175.327 175.328 0.041 0.000 1.275 299 H CA 0.284 56.304 56.048 -0.046 0.000 1.205 299 H CB -0.600 29.068 29.762 -0.157 0.000 2.906 299 H HN 1.081 nan 8.280 nan 0.000 0.550 300 T N -1.302 113.249 114.554 -0.005 0.000 2.723 300 T HA -0.003 4.347 4.350 0.000 0.000 0.260 300 T C 0.848 175.564 174.700 0.026 0.000 1.019 300 T CA 1.008 63.115 62.100 0.011 0.000 1.155 300 T CB 0.894 69.763 68.868 0.003 0.000 1.024 300 T HN 0.360 nan 8.240 nan 0.000 0.491 301 S N 2.216 117.966 115.700 0.084 0.000 2.561 301 S HA 0.403 4.873 4.470 0.000 0.000 0.282 301 S C 0.237 174.855 174.600 0.030 0.000 1.123 301 S CA -0.928 57.337 58.200 0.108 0.000 1.011 301 S CB 0.758 64.067 63.200 0.182 0.000 1.244 301 S HN 0.864 nan 8.310 nan 0.000 0.503 302 E N 0.104 120.313 120.200 0.015 0.000 2.322 302 E HA 0.374 4.724 4.350 0.000 0.000 0.257 302 E C 0.218 176.839 176.600 0.035 0.000 1.155 302 E CA -0.688 55.716 56.400 0.007 0.000 0.936 302 E CB 0.911 30.619 29.700 0.012 0.000 1.130 302 E HN 0.486 nan 8.360 nan 0.000 0.465 303 V N -1.727 118.191 119.914 0.007 0.000 3.894 303 V HA 0.059 4.179 4.120 0.000 0.000 0.268 303 V C 1.117 177.307 176.094 0.159 0.000 0.956 303 V CA 0.181 62.492 62.300 0.018 0.000 0.843 303 V CB -0.076 31.687 31.823 -0.101 0.000 1.198 303 V HN 0.733 nan 8.190 nan 0.000 0.393 304 H N 0.411 119.473 119.070 -0.012 0.000 2.287 304 H HA 0.411 4.967 4.556 0.000 0.000 0.309 304 H C 1.295 176.625 175.328 0.005 0.000 1.059 304 H CA 0.568 56.616 56.048 0.000 0.000 1.357 304 H CB 0.217 29.978 29.762 -0.002 0.000 1.409 304 H HN 0.919 nan 8.280 nan 0.000 0.515 305 G N 0.148 109.026 108.800 0.131 0.000 3.643 305 G HA2 -0.077 3.883 3.960 0.000 0.000 0.232 305 G HA3 -0.077 3.883 3.960 0.000 0.000 0.232 305 G C -0.316 174.611 174.900 0.045 0.000 3.381 305 G CA 0.061 45.206 45.100 0.075 0.000 0.783 305 G HN 0.545 nan 8.290 nan 0.000 0.357 306 N N -1.366 117.334 118.700 0.001 0.000 1.863 306 N HA 0.120 4.860 4.740 0.000 0.000 0.241 306 N C 0.819 176.297 175.510 -0.053 0.000 1.395 306 N CA 0.480 53.522 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 0.929 nan 8.380 nan 0.000 0.510 307 A N 2.122 124.886 122.820 -0.093 0.000 2.526 307 A HA 0.090 4.410 4.320 0.000 0.000 0.267 307 A C 0.271 177.776 177.584 -0.133 0.000 1.095 307 A CA 0.174 52.138 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 1.662 121.809 120.200 -0.089 0.000 2.406 308 E HA 0.176 4.526 4.350 0.000 0.000 0.247 308 E C 0.120 176.662 176.600 -0.096 0.000 1.160 308 E CA 0.047 56.404 56.400 -0.072 0.000 0.950 308 E CB -0.097 29.581 29.700 -0.036 0.000 0.993 308 E HN 0.557 nan 8.360 nan 0.000 0.472 309 V N 1.560 121.372 119.914 -0.171 0.000 2.483 309 V HA 0.237 4.357 4.120 0.000 0.000 0.295 309 V C 0.492 176.518 176.094 -0.113 0.000 1.035 309 V CA -1.230 60.941 62.300 -0.214 0.000 0.896 309 V CB 1.235 32.654 31.823 -0.673 0.000 0.986 309 V HN 0.630 nan 8.190 nan 0.000 0.447 310 H N 3.676 122.690 119.070 -0.094 0.000 3.073 310 H HA 0.146 4.702 4.556 0.000 0.000 0.340 310 H C 1.361 176.695 175.328 0.011 0.000 1.054 310 H CA 0.269 56.301 56.048 -0.027 0.000 1.372 310 H CB 0.526 30.279 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 -0.199 4.121 4.320 0.000 0.000 0.222 311 A C 2.100 179.687 177.584 0.005 0.000 1.167 311 A CA 1.679 53.751 52.037 0.058 0.000 0.649 311 A CB -0.807 18.248 19.000 0.092 0.000 0.809 311 A HN 0.721 nan 8.150 nan 0.000 0.457 312 S N -1.162 114.522 115.700 -0.026 0.000 2.881 312 S HA 0.101 4.571 4.470 0.000 0.000 0.228 312 S C 0.832 175.315 174.600 -0.195 0.000 0.965 312 S CA 0.206 58.388 58.200 -0.030 0.000 0.998 312 S CB -0.561 62.736 63.200 0.161 0.000 0.795 312 S HN 0.612 nan 8.310 nan 0.000 0.518 313 F N 0.592 120.240 119.950 -0.502 0.000 2.446 313 F HA 0.339 4.866 4.527 0.000 0.000 0.292 313 F C 0.441 175.928 175.800 -0.522 0.000 1.096 313 F CA -0.037 57.583 58.000 -0.633 0.000 1.438 313 F CB 0.139 38.605 39.000 -0.891 0.000 1.107 313 F HN 0.166 nan 8.300 nan 0.000 0.546 314 F N 1.424 121.255 119.950 -0.198 0.000 2.898 314 F HA 0.243 4.770 4.527 0.000 0.000 0.290 314 F C 0.272 175.972 175.800 -0.166 0.000 1.195 314 F CA -0.821 57.032 58.000 -0.246 0.000 1.387 314 F CB -0.907 38.033 39.000 -0.100 0.000 0.976 314 F HN -0.155 nan 8.300 nan 0.000 0.510 315 D N -0.329 120.036 120.400 -0.058 0.000 2.569 315 D HA 0.391 5.031 4.640 0.000 0.000 0.266 315 D C 0.309 176.574 176.300 -0.059 0.000 1.164 315 D CA -0.470 53.512 54.000 -0.029 0.000 1.071 315 D CB 1.943 42.731 40.800 -0.019 0.000 1.183 315 D HN -0.106 nan 8.370 nan 0.000 0.613 316 I N 0.947 121.496 120.570 -0.035 0.000 2.363 316 I HA 0.170 4.340 4.170 0.000 0.000 0.292 316 I C 1.515 177.610 176.117 -0.037 0.000 1.075 316 I CA 0.265 61.543 61.300 -0.037 0.000 1.333 316 I CB 0.436 38.423 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 3.693 3.960 0.000 0.000 0.246 317 G HA3 -0.267 3.693 3.960 0.000 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 -0.555 108.221 108.800 -0.039 0.000 2.346 318 G HA2 0.520 4.480 3.960 0.000 0.000 0.275 318 G HA3 0.520 4.480 3.960 0.000 0.000 0.275 318 G C 1.078 175.948 174.900 -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 0.275 115.987 115.700 0.021 0.000 2.723 319 S HA -0.241 4.229 4.470 0.000 0.000 0.261 319 S C 1.151 175.755 174.600 0.007 0.000 1.294 319 S CA 1.059 59.302 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 3.528 123.354 119.914 -0.146 0.000 2.070 320 V HA 0.082 4.202 4.120 0.000 0.000 0.239 320 V C 1.503 177.547 176.094 -0.084 0.000 1.472 320 V CA 0.807 62.973 62.300 -0.224 0.000 1.453 320 V CB -0.227 31.451 31.823 -0.242 0.000 1.503 320 V HN 0.741 nan 8.190 nan 0.000 0.501 321 S N 2.108 117.802 115.700 -0.011 0.000 2.595 321 S HA 0.072 4.542 4.470 0.000 0.000 0.235 321 S C 1.534 176.100 174.600 -0.056 0.000 0.974 321 S CA 0.365 58.562 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 -0.027 122.740 122.820 -0.089 0.000 2.832 322 A HA 0.039 4.359 4.320 0.000 0.000 0.280 322 A C 1.816 179.204 177.584 -0.328 0.000 1.464 322 A CA 1.195 53.140 52.037 -0.154 0.000 0.804 322 A CB -2.180 16.752 19.000 -0.114 0.000 1.020 322 A HN 2.117 nan 8.150 nan 0.000 0.563 323 G N -2.428 106.216 108.800 -0.259 0.000 3.909 323 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 323 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 323 G C 0.155 174.855 174.900 -0.333 0.000 1.404 323 G CA 0.765 45.626 45.100 -0.398 0.000 0.905 323 G HN 2.252 nan 8.290 nan 0.000 0.589 324 F N 0.809 120.713 119.950 -0.078 0.000 2.591 324 F HA 0.884 5.411 4.527 0.000 0.000 0.309 324 F C 0.010 175.775 175.800 -0.058 0.000 1.098 324 F CA -0.937 56.946 58.000 -0.195 0.000 0.937 324 F CB 1.342 39.976 39.000 -0.609 0.000 1.250 324 F HN 0.871 nan 8.300 nan 0.000 0.447 325 S N 0.467 116.290 115.700 0.204 0.000 2.911 325 S HA 0.557 5.027 4.470 0.000 0.000 0.319 325 S C -1.273 173.431 174.600 0.174 0.000 1.154 325 S CA -1.211 57.103 58.200 0.189 0.000 0.857 325 S CB 1.078 64.342 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 0.472 5.212 4.740 0.000 0.000 0.262 326 N C -0.832 174.737 175.510 0.098 0.000 1.144 326 N CA 0.332 53.458 53.050 0.127 0.000 0.952 326 N CB 0.965 39.518 38.487 0.111 0.000 1.081 326 N HN 0.653 nan 8.380 nan 0.000 0.480 327 S N 2.367 118.127 115.700 0.100 0.000 2.799 327 S HA 0.037 4.507 4.470 0.000 0.000 0.303 327 S C -1.843 172.808 174.600 0.086 0.000 0.835 327 S CA -0.876 57.373 58.200 0.081 0.000 0.783 327 S CB 0.127 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 2.570 121.321 118.700 0.085 0.000 2.444 328 N HA 0.394 5.134 4.740 0.000 0.000 0.271 328 N C -0.895 174.658 175.510 0.072 0.000 1.069 328 N CA -0.104 52.998 53.050 0.086 0.000 0.965 328 N CB 1.677 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 0.000 0.000 0.264 329 S C -0.254 174.341 174.600 -0.007 0.000 1.161 329 S CA -0.768 57.450 58.200 0.030 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 3.310 119.003 115.700 -0.011 0.000 2.681 330 S HA 0.809 5.279 4.470 0.000 0.000 0.270 330 S C -0.171 174.407 174.600 -0.037 0.000 1.209 330 S CA -0.480 57.678 58.200 -0.070 0.000 0.988 330 S CB 1.320 64.501 63.200 -0.032 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 4.890 4.350 0.000 0.000 0.311 331 T C -0.458 174.231 174.700 -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 70.089 68.868 -0.024 0.000 1.068 331 T HN 1.009 nan 8.240 nan 0.000 0.451 332 V N 0.501 120.412 119.914 -0.005 0.000 2.975 332 V HA 1.070 5.190 4.120 0.000 0.000 0.318 332 V C -0.345 175.752 176.094 0.005 0.000 1.077 332 V CA -1.103 61.199 62.300 0.003 0.000 1.000 332 V CB 1.461 33.288 31.823 0.007 0.000 1.066 332 V HN 1.126 nan 8.190 nan 0.000 0.452 333 A N 3.310 126.138 122.820 0.014 0.000 2.422 333 A HA 0.844 5.164 4.320 0.000 0.000 0.302 333 A C -0.771 176.842 177.584 0.048 0.000 1.041 333 A CA -0.757 51.293 52.037 0.021 0.000 0.708 333 A CB 1.242 20.246 19.000 0.006 0.000 1.257 333 A HN 0.909 nan 8.150 nan 0.000 0.414 334 I N 2.060 122.677 120.570 0.078 0.000 2.342 334 I HA 0.139 4.309 4.170 0.000 0.000 0.291 334 I C 0.248 176.468 176.117 0.172 0.000 1.010 334 I CA -0.562 60.810 61.300 0.119 0.000 1.308 334 I CB 1.198 39.300 38.000 0.170 0.000 1.400 334 I HN 0.690 nan 8.210 nan 0.000 0.488 335 D N 7.026 127.522 120.400 0.160 0.000 2.554 335 D HA -0.171 4.469 4.640 0.000 0.000 0.251 335 D C 1.281 177.742 176.300 0.268 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 0.086 4.642 4.556 0.000 0.000 0.266 336 H C 0.366 175.803 175.328 0.180 0.000 0.977 336 H CA -0.348 55.788 56.048 0.147 0.000 1.163 336 H CB -0.106 29.711 29.762 0.091 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 0.287 4.757 4.470 0.000 0.000 0.254 337 S C 0.833 175.420 174.600 -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 0.215 nan 8.310 nan 0.000 0.571 338 L N 0.198 121.434 121.223 0.022 0.000 2.387 338 L HA 0.474 4.814 4.340 0.000 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 43.530 42.059 0.085 0.000 1.223 338 L HN 0.654 nan 8.230 nan 0.000 0.456 339 S N -0.346 115.404 115.700 0.082 0.000 2.769 339 S HA 0.411 4.881 4.470 0.000 0.000 0.258 339 S C 0.372 175.002 174.600 0.049 0.000 1.080 339 S CA -0.271 57.966 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 0.429 nan 8.310 nan 0.000 0.490 340 L N -0.105 121.155 121.223 0.061 0.000 2.606 340 L HA 0.757 5.097 4.340 0.000 0.000 0.255 340 L C 1.414 178.315 176.870 0.053 0.000 1.501 340 L CA -0.453 54.417 54.840 0.049 0.000 1.593 340 L CB 0.161 42.251 42.059 0.053 0.000 2.049 340 L HN 0.189 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 4.532 4.320 0.000 0.000 0.174 341 A C 1.311 178.918 177.584 0.037 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 4.305 3.960 0.000 0.000 0.252 342 G HA3 0.345 4.305 3.960 0.000 0.000 0.252 342 G C 0.301 175.211 174.900 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 -0.239 119.982 120.200 0.035 0.000 2.492 343 E HA 0.148 4.498 4.350 0.000 0.000 0.266 343 E C 0.023 176.649 176.600 0.044 0.000 1.047 343 E CA -0.122 56.315 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 0.234 nan 8.360 nan 0.000 0.452 344 R N 1.231 121.774 120.500 0.070 0.000 2.560 344 R HA 0.136 4.476 4.340 0.000 0.000 0.267 344 R C -1.572 174.776 176.300 0.080 0.000 1.150 344 R CA -0.058 56.072 56.100 0.051 0.000 0.997 344 R CB 1.551 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 -0.132 4.218 4.350 0.000 0.000 0.692 345 T C 0.947 175.776 174.700 0.215 0.000 0.971 345 T CA 0.968 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 1.838 123.237 121.300 0.166 0.000 2.276 346 W HA -0.249 4.412 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 1.196 58.684 57.345 0.239 0.000 1.249 346 W CB -1.661 27.992 29.460 0.321 0.000 1.140 346 W HN 0.995 nan 8.180 nan 0.000 0.519 347 A N 0.650 123.754 122.820 0.473 0.000 1.862 347 A HA -0.311 4.009 4.320 0.000 0.000 0.217 347 A C 1.896 179.595 177.584 0.191 0.000 1.251 347 A CA 2.520 54.731 52.037 0.290 0.000 0.673 347 A CB -1.290 17.869 19.000 0.267 0.000 0.843 347 A HN 0.412 nan 8.150 nan 0.000 0.458 348 E N -1.150 119.148 120.200 0.162 0.000 2.233 348 E HA -0.178 4.172 4.350 0.000 0.000 0.199 348 E C 2.080 178.747 176.600 0.112 0.000 1.004 348 E CA 1.565 58.032 56.400 0.112 0.000 0.819 348 E CB -0.467 29.289 29.700 0.094 0.000 0.738 348 E HN 0.712 nan 8.360 nan 0.000 0.478 349 T N 0.788 115.439 114.554 0.161 0.000 2.674 349 T HA -0.147 4.203 4.350 0.000 0.000 0.265 349 T C 1.904 176.672 174.700 0.113 0.000 1.039 349 T CA 1.283 63.475 62.100 0.153 0.000 1.150 349 T CB -0.071 68.936 68.868 0.231 0.000 0.864 349 T HN 0.136 nan 8.240 nan 0.000 0.427 350 M N -0.202 119.472 119.600 0.122 0.000 2.276 350 M HA 0.254 4.734 4.480 0.000 0.000 0.262 350 M C 1.430 177.742 176.300 0.020 0.000 1.098 350 M CA 1.061 56.395 55.300 0.057 0.000 1.167 350 M CB 0.382 33.005 32.600 0.037 0.000 1.337 350 M HN 0.471 nan 8.290 nan 0.000 0.446 351 G N 1.801 110.611 108.800 0.016 0.000 2.618 351 G HA2 -0.085 3.875 3.960 0.000 0.000 0.180 351 G HA3 -0.085 3.875 3.960 0.000 0.000 0.180 351 G C -0.686 174.187 174.900 -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 0.937 122.127 121.223 -0.054 0.000 2.282 352 L HA 0.533 4.873 4.340 0.000 0.000 0.288 352 L C -0.152 176.650 176.870 -0.114 0.000 1.033 352 L CA -1.008 53.778 54.840 -0.091 0.000 0.807 352 L CB 1.242 43.174 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 -0.285 0.000 2.335 353 N HA 0.278 5.018 4.740 0.000 0.000 0.304 353 N C 0.816 175.899 175.510 -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 0.477 nan 8.380 nan 0.000 0.497 354 T N 1.380 115.367 114.554 -0.944 0.000 2.719 354 T HA -0.289 4.061 4.350 0.000 0.000 0.254 354 T C 1.124 175.687 174.700 -0.229 0.000 1.106 354 T CA 2.351 64.115 62.100 -0.560 0.000 1.146 354 T CB -0.301 68.405 68.868 -0.269 0.000 0.839 354 T HN 0.730 nan 8.240 nan 0.000 0.473 355 A N 2.010 124.723 122.820 -0.180 0.000 3.105 355 A HA 0.348 4.668 4.320 0.000 0.000 0.272 355 A C -0.030 177.508 177.584 -0.076 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 -0.036 120.320 120.400 -0.073 0.000 2.547 356 D HA 0.522 5.162 4.640 0.000 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 -2.133 112.420 114.554 -0.002 0.000 2.841 357 T HA 0.767 5.117 4.350 0.000 0.000 0.283 357 T C -0.613 174.095 174.700 0.013 0.000 1.000 357 T CA -0.864 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 3.641 126.491 122.820 0.051 0.000 2.318 358 A HA 0.755 5.075 4.320 0.000 0.000 0.324 358 A C 0.296 177.937 177.584 0.095 0.000 1.170 358 A CA -1.243 50.838 52.037 0.074 0.000 0.810 358 A CB 0.758 19.866 19.000 0.181 0.000 1.198 358 A HN 1.021 nan 8.150 nan 0.000 0.484 359 R N 2.183 122.721 120.500 0.063 0.000 2.265 359 R HA 0.653 4.993 4.340 0.000 0.000 0.319 359 R C -0.920 175.404 176.300 0.040 0.000 1.006 359 R CA -0.628 55.499 56.100 0.045 0.000 0.880 359 R CB 0.893 31.208 30.300 0.025 0.000 1.077 359 R HN 0.461 nan 8.270 nan 0.000 0.454 360 L N 2.189 123.429 121.223 0.029 0.000 2.360 360 L HA 0.547 4.887 4.340 0.000 0.000 0.271 360 L C -0.896 175.970 176.870 -0.006 0.000 1.057 360 L CA -0.322 54.521 54.840 0.004 0.000 0.803 360 L CB 1.517 43.575 42.059 -0.001 0.000 1.207 360 L HN 0.910 nan 8.230 nan 0.000 0.445 361 N N 2.358 121.046 118.700 -0.021 0.000 2.504 361 N HA 0.785 5.525 4.740 0.000 0.000 0.268 361 N C -2.089 173.404 175.510 -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 40.731 38.487 -0.015 0.000 1.630 361 N HN 0.997 nan 8.380 nan 0.000 0.486 362 A N 1.654 124.459 122.820 -0.026 0.000 2.586 362 A HA 0.544 4.864 4.320 0.000 0.000 0.290 362 A C -1.818 175.749 177.584 -0.028 0.000 1.086 362 A CA -0.747 51.271 52.037 -0.030 0.000 0.665 362 A CB 1.134 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 0.726 119.410 118.700 -0.027 0.000 2.446 363 N HA 0.587 5.327 4.740 0.000 0.000 0.265 363 N C -1.073 174.416 175.510 -0.034 0.000 0.975 363 N CA -0.059 52.976 53.050 -0.025 0.000 0.928 363 N CB 1.431 39.909 38.487 -0.015 0.000 1.160 363 N HN 0.722 nan 8.380 nan 0.000 0.495 364 I N -0.872 119.662 120.570 -0.060 0.000 3.002 364 I HA 0.689 4.859 4.170 0.000 0.000 0.310 364 I C -0.471 175.573 176.117 -0.121 0.000 1.087 364 I CA -1.044 60.196 61.300 -0.099 0.000 1.017 364 I CB 1.764 39.664 38.000 -0.165 0.000 1.226 364 I HN 0.279 nan 8.210 nan 0.000 0.443 365 R N 2.489 122.915 120.500 -0.123 0.000 2.574 365 R HA 0.534 4.874 4.340 0.000 0.000 0.288 365 R C -1.815 174.394 176.300 -0.153 0.000 1.004 365 R CA -0.774 55.293 56.100 -0.054 0.000 0.895 365 R CB 0.837 31.212 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 0.462 176.265 175.900 -0.161 0.000 1.213 366 Y CA -0.181 57.853 58.100 -0.110 0.000 1.391 366 Y CB 1.400 39.754 38.460 -0.176 0.000 1.293 366 Y HN 0.355 nan 8.280 nan 0.000 0.557 367 V N 4.107 123.869 119.914 -0.252 0.000 2.655 367 V HA 0.324 4.444 4.120 0.000 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 -0.485 0.000 0.899 367 V CB 1.651 32.878 31.823 -0.993 0.000 1.014 367 V HN 0.865 nan 8.190 nan 0.000 0.429 368 N N 3.625 122.133 118.700 -0.320 0.000 2.514 368 N HA 0.358 5.098 4.740 0.000 0.000 0.277 368 N C 0.435 175.812 175.510 -0.222 0.000 1.126 368 N CA 0.950 53.841 53.050 -0.266 0.000 0.978 368 N CB 1.950 40.312 38.487 -0.209 0.000 1.106 368 N HN 0.698 nan 8.380 nan 0.000 0.461 369 T N 0.885 115.334 114.554 -0.175 0.000 2.975 369 T HA 0.322 4.673 4.350 0.000 0.000 0.261 369 T C 0.952 175.590 174.700 -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 1.239 109.935 108.800 -0.173 0.000 2.679 370 G HA2 0.207 4.167 3.960 0.000 0.000 0.158 370 G HA3 0.207 4.167 3.960 0.000 0.000 0.158 370 G C 1.077 175.913 174.900 -0.106 0.000 1.702 370 G CA 1.405 46.378 45.100 -0.211 0.000 1.041 370 G HN 0.488 nan 8.290 nan 0.000 0.507 371 T N -3.902 110.604 114.554 -0.079 0.000 3.041 371 T HA 0.633 4.983 4.350 0.000 0.000 0.276 371 T C 0.349 175.055 174.700 0.011 0.000 0.948 371 T CA 0.791 62.886 62.100 -0.009 0.000 0.885 371 T CB 0.330 69.227 68.868 0.047 0.000 1.175 371 T HN 0.983 nan 8.240 nan 0.000 0.529 372 A N 2.296 125.116 122.820 0.001 0.000 2.384 372 A HA 0.951 5.271 4.320 0.000 0.000 0.312 372 A C -3.082 174.541 177.584 0.065 0.000 1.113 372 A CA -2.108 49.995 52.037 0.110 0.000 0.779 372 A CB 1.739 20.893 19.000 0.256 0.000 1.307 372 A HN 0.200 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 0.160 0.000 0.897 373 P CB 1.579 33.375 31.700 0.160 0.000 1.166 374 I N 1.664 122.309 120.570 0.125 0.000 2.404 374 I HA 0.252 4.422 4.170 0.000 0.000 0.293 374 I C 0.481 176.709 176.117 0.184 0.000 0.992 374 I CA -0.673 60.758 61.300 0.217 0.000 1.149 374 I CB 1.652 39.628 38.000 -0.041 0.000 1.315 374 I HN 0.306 nan 8.210 nan 0.000 0.446 375 Y N 4.362 124.745 120.300 0.139 0.000 2.462 375 Y HA 0.054 4.604 4.550 0.000 0.000 0.261 375 Y C 1.302 177.245 175.900 0.071 0.000 1.146 375 Y CA -0.155 58.005 58.100 0.102 0.000 1.283 375 Y CB -0.000 38.525 38.460 0.108 0.000 1.090 375 Y HN 0.677 nan 8.280 nan 0.000 0.526 376 N N -2.068 116.737 118.700 0.176 0.000 2.946 376 N HA 0.037 4.777 4.740 0.000 0.000 0.245 376 N C -0.460 175.057 175.510 0.011 0.000 1.492 376 N CA -0.138 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 -0.220 nan 8.380 nan 0.000 0.966 377 V N 2.869 122.796 119.914 0.020 0.000 2.458 377 V HA 0.076 4.196 4.120 0.000 0.000 0.287 377 V C 0.372 176.399 176.094 -0.112 0.000 1.009 377 V CA -0.032 62.248 62.300 -0.033 0.000 1.091 377 V CB -0.628 31.205 31.823 0.016 0.000 0.960 377 V HN 0.213 nan 8.190 nan 0.000 0.476 378 L N 8.410 129.477 121.223 -0.259 0.000 2.468 378 L HA 0.460 4.800 4.340 0.000 0.000 0.254 378 L C -1.918 174.740 176.870 -0.353 0.000 1.171 378 L CA -1.467 53.086 54.840 -0.479 0.000 0.809 378 L CB 0.002 41.521 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 -0.930 176.325 177.300 -0.074 0.000 1.237 379 P CA -0.283 62.737 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 0.495 115.062 114.554 0.021 0.000 3.477 380 T HA 0.189 4.539 4.350 0.000 0.000 0.347 380 T C 0.252 174.997 174.700 0.074 0.000 1.567 380 T CA -0.121 62.005 62.100 0.043 0.000 1.169 380 T CB -0.772 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 2.631 117.254 114.554 0.114 0.000 2.869 381 T HA 0.391 4.741 4.350 0.000 0.000 0.295 381 T C 0.312 175.055 174.700 0.072 0.000 0.987 381 T CA -0.665 61.499 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 5.482 121.214 115.700 0.053 0.000 2.449 382 S HA 0.520 4.990 4.470 0.000 0.000 0.310 382 S C -0.410 174.206 174.600 0.028 0.000 1.096 382 S CA -1.015 57.207 58.200 0.037 0.000 1.095 382 S CB 1.040 64.260 63.200 0.033 0.000 1.007 382 S HN 0.807 nan 8.310 nan 0.000 0.474 383 L N 4.471 125.706 121.223 0.020 0.000 2.281 383 L HA 0.577 4.917 4.340 0.000 0.000 0.285 383 L C -1.070 175.807 176.870 0.011 0.000 1.074 383 L CA -0.448 54.400 54.840 0.012 0.000 0.817 383 L CB 0.646 42.708 42.059 0.005 0.000 1.168 383 L HN 0.638 nan 8.230 nan 0.000 0.434 384 V N 5.342 125.261 119.914 0.010 0.000 2.919 384 V HA 0.481 4.601 4.120 0.000 0.000 0.316 384 V C -0.627 175.470 176.094 0.004 0.000 1.077 384 V CA -0.821 61.484 62.300 0.008 0.000 0.977 384 V CB 2.098 33.926 31.823 0.008 0.000 1.039 384 V HN 0.600 nan 8.190 nan 0.000 0.441 385 L N 3.116 124.341 121.223 0.004 0.000 2.415 385 L HA 0.891 5.231 4.340 0.000 0.000 0.268 385 L C 0.127 176.996 176.870 -0.002 0.000 0.984 385 L CA 1.303 56.144 54.840 0.001 0.000 0.853 385 L CB 0.539 42.601 42.059 0.005 0.000 1.215 385 L HN 1.112 nan 8.230 nan 0.000 0.419 386 G N 4.516 113.312 108.800 -0.006 0.000 2.578 386 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 386 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 386 G C 0.386 175.279 174.900 -0.012 0.000 1.176 386 G CA 0.125 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 1.213 121.605 120.400 -0.014 0.000 2.354 387 K HA 0.214 4.534 4.320 0.000 0.000 0.194 387 K C 1.267 177.860 176.600 -0.012 0.000 1.038 387 K CA 1.117 57.395 56.287 -0.016 0.000 1.052 387 K CB 0.263 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 4.659 4.740 0.000 0.000 0.232 388 N C -0.557 174.953 175.510 -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 2.033 121.834 119.800 0.001 0.000 2.337 389 Q HA 0.118 4.458 4.340 0.000 0.000 0.255 389 Q C -0.334 175.671 176.000 0.009 0.000 1.205 389 Q CA 0.328 56.135 55.803 0.007 0.000 0.902 389 Q CB 0.008 28.752 28.738 0.010 0.000 1.433 389 Q HN 0.423 nan 8.270 nan 0.000 0.471 390 T N -0.355 114.205 114.554 0.011 0.000 2.814 390 T HA 0.260 4.610 4.350 0.000 0.000 0.297 390 T C 0.922 175.631 174.700 0.016 0.000 0.956 390 T CA -0.555 61.552 62.100 0.013 0.000 1.123 390 T CB 0.638 69.514 68.868 0.013 0.000 0.902 390 T HN 0.518 nan 8.240 nan 0.000 0.528 391 L N 1.914 123.147 121.223 0.015 0.000 2.477 391 L HA 0.516 4.856 4.340 0.000 0.000 0.220 391 L C 1.247 178.127 176.870 0.017 0.000 1.106 391 L CA 0.176 55.026 54.840 0.018 0.000 0.851 391 L CB -0.383 41.685 42.059 0.015 0.000 0.994 391 L HN 1.031 nan 8.230 nan 0.000 0.462 392 A N -0.537 122.293 122.820 0.016 0.000 2.441 392 A HA 0.485 4.805 4.320 0.000 0.000 0.295 392 A C -0.846 176.749 177.584 0.019 0.000 0.992 392 A CA -0.169 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 0.136 114.704 114.554 0.022 0.000 3.038 393 T HA 0.591 4.941 4.350 0.000 0.000 0.344 393 T C -0.263 174.457 174.700 0.034 0.000 1.054 393 T CA -0.056 62.062 62.100 0.028 0.000 1.092 393 T CB -0.383 68.501 68.868 0.027 0.000 1.031 393 T HN 1.470 nan 8.240 nan 0.000 0.482 394 I N 0.737 121.332 120.570 0.042 0.000 2.416 394 I HA 0.557 4.727 4.170 0.000 0.000 0.288 394 I C 0.188 176.355 176.117 0.084 0.000 1.051 394 I CA -0.485 60.849 61.300 0.057 0.000 1.375 394 I CB 0.887 38.916 38.000 0.050 0.000 1.407 394 I HN 0.662 nan 8.210 nan 0.000 0.516 395 K N 5.751 126.191 120.400 0.067 0.000 3.200 395 K HA 0.485 4.805 4.320 0.000 0.000 0.179 395 K C -0.448 176.166 176.600 0.023 0.000 1.153 395 K CA -0.424 55.889 56.287 0.044 0.000 0.836 395 K CB 0.940 33.456 32.500 0.026 0.000 1.051 395 K HN 0.903 nan 8.250 nan 0.000 0.594 396 A N 2.635 125.478 122.820 0.037 0.000 2.613 396 A HA 0.000 4.320 4.320 0.000 0.000 0.230 396 A C -0.208 177.364 177.584 -0.019 0.000 1.051 396 A CA 0.440 52.487 52.037 0.015 0.000 0.754 396 A CB -0.010 19.006 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 2.591 397 K HA 0.056 4.376 4.320 0.000 0.000 0.280 397 K C 0.061 176.648 176.600 -0.021 0.000 0.964 397 K CA 0.828 57.111 56.287 -0.007 0.000 1.014 397 K CB 0.162 32.665 32.500 0.005 0.000 0.877 397 K HN 0.706 nan 8.250 nan 0.000 0.502 398 E N 2.010 122.202 120.200 -0.013 0.000 2.319 398 E HA 0.182 4.532 4.350 0.000 0.000 0.268 398 E C 0.211 176.812 176.600 0.002 0.000 1.050 398 E CA -0.172 56.221 56.400 -0.013 0.000 0.878 398 E CB 0.535 30.234 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 0.000 0.000 0.227 399 N C 1.239 176.764 175.510 0.025 0.000 0.854 399 N CA 1.605 54.669 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 4.201 4.340 0.000 0.000 0.207 400 Q C 0.557 176.581 176.000 0.040 0.000 0.984 400 Q CA 1.431 57.248 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 0.562 nan 8.270 nan 0.000 0.426 401 L N -3.035 118.213 121.223 0.042 0.000 2.334 401 L HA 0.521 4.861 4.340 0.000 0.000 0.273 401 L C 0.019 176.936 176.870 0.078 0.000 1.013 401 L CA -0.252 54.635 54.840 0.079 0.000 0.816 401 L CB 2.256 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 -0.462 115.289 115.700 0.085 0.000 2.603 402 S HA 0.235 4.705 4.470 0.000 0.000 0.232 402 S C 0.419 175.061 174.600 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 1.021 120.871 119.800 0.084 0.000 2.524 403 Q HA 0.329 4.669 4.340 0.000 0.000 0.246 403 Q C -0.585 175.419 176.000 0.007 0.000 1.063 403 Q CA 0.541 56.368 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 0.199 nan 8.270 nan 0.000 0.518 404 I N 0.922 121.436 120.570 -0.094 0.000 2.441 404 I HA 0.173 4.343 4.170 0.000 0.000 0.295 404 I C -0.717 175.330 176.117 -0.117 0.000 0.994 404 I CA -0.550 60.614 61.300 -0.225 0.000 1.144 404 I CB 1.374 39.110 38.000 -0.440 0.000 1.314 404 I HN 0.399 nan 8.210 nan 0.000 0.445 405 L N 6.793 127.956 121.223 -0.100 0.000 2.512 405 L HA 0.639 4.979 4.340 0.000 0.000 0.247 405 L C 0.594 177.406 176.870 -0.095 0.000 1.204 405 L CA -0.178 54.634 54.840 -0.047 0.000 1.153 405 L CB -0.915 41.100 42.059 -0.074 0.000 1.415 405 L HN 0.729 nan 8.230 nan 0.000 0.406 406 A N 3.950 126.715 122.820 -0.092 0.000 2.366 406 A HA 0.524 4.844 4.320 0.000 0.000 0.250 406 A C -2.249 175.300 177.584 -0.059 0.000 1.099 406 A CA -0.848 51.149 52.037 -0.067 0.000 0.794 406 A CB -0.532 18.436 19.000 -0.054 0.000 1.056 406 A HN 0.525 nan 8.150 nan 0.000 0.499 407 P HA 0.016 nan 4.420 nan 0.000 0.271 407 P C -0.364 176.915 177.300 -0.035 0.000 1.233 407 P CA -0.179 62.891 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 0.894 119.571 118.700 -0.040 0.000 2.759 408 N HA -0.261 4.479 4.740 0.000 0.000 0.277 408 N C -0.458 175.071 175.510 0.030 0.000 0.982 408 N CA 1.160 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 0.576 119.278 118.700 0.004 0.000 2.697 409 N HA 0.118 4.858 4.740 0.000 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 0.460 38.960 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 0.000 0.000 0.330 410 Y C 1.632 177.520 175.900 -0.019 0.000 1.217 410 Y CA 0.219 58.300 58.100 -0.032 0.000 1.506 410 Y CB 0.106 38.545 38.460 -0.035 0.000 1.268 410 Y HN 0.587 nan 8.280 nan 0.000 0.561 411 Y N 5.983 126.311 120.300 0.048 0.000 1.974 411 Y HA -0.152 4.398 4.550 0.000 0.000 0.255 411 Y C -1.106 174.829 175.900 0.059 0.000 1.125 411 Y CA 0.863 58.989 58.100 0.044 0.000 1.085 411 Y CB -1.518 37.008 38.460 0.111 0.000 0.957 411 Y HN 0.413 nan 8.280 nan 0.000 0.484 412 P HA 0.026 nan 4.420 nan 0.000 0.259 412 P C -0.687 176.507 177.300 -0.176 0.000 1.635 412 P CA 0.406 63.286 63.100 -0.367 0.000 1.199 412 P CB -0.173 31.530 31.700 0.005 0.000 1.850 413 S N 4.048 119.616 115.700 -0.220 0.000 4.273 413 S HA -0.152 4.318 4.470 0.000 0.000 0.512 413 S C 1.651 176.199 174.600 -0.086 0.000 1.063 413 S CA 0.158 58.288 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 2.786 123.136 120.400 -0.084 0.000 2.304 414 K HA -0.225 4.095 4.320 0.000 0.000 0.204 414 K C 1.113 177.653 176.600 -0.100 0.000 1.044 414 K CA 1.859 58.066 56.287 -0.134 0.000 0.932 414 K CB -0.587 31.789 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 0.125 4.865 4.740 0.000 0.000 0.243 415 N C 0.218 175.691 175.510 -0.060 0.000 1.137 415 N CA -0.076 52.935 53.050 -0.066 0.000 0.862 415 N CB 0.143 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 -1.715 119.470 121.223 -0.064 0.000 2.218 416 L HA 0.763 5.103 4.340 0.000 0.000 0.243 416 L C -0.702 176.143 176.870 -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 0.709 123.511 122.820 -0.029 0.000 2.260 417 A HA 0.654 4.974 4.320 0.000 0.000 0.312 417 A C -2.450 175.136 177.584 0.003 0.000 1.321 417 A CA -1.256 50.773 52.037 -0.012 0.000 0.928 417 A CB -0.334 18.663 19.000 -0.004 0.000 1.158 417 A HN 0.289 nan 8.150 nan 0.000 0.542 418 P HA 0.064 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 63.237 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 1.824 122.431 120.570 0.062 0.000 2.872 419 I HA 0.086 4.256 4.170 0.000 0.000 0.291 419 I C 0.580 176.703 176.117 0.009 0.000 1.216 419 I CA 0.408 61.742 61.300 0.057 0.000 1.424 419 I CB 0.426 38.474 38.000 0.079 0.000 1.351 419 I HN 0.362 nan 8.210 nan 0.000 0.592 420 A N 7.675 130.501 122.820 0.011 0.000 2.318 420 A HA 0.602 4.922 4.320 0.000 0.000 0.317 420 A C -0.392 177.190 177.584 -0.004 0.000 1.159 420 A CA -0.677 51.358 52.037 -0.003 0.000 0.799 420 A CB 0.851 19.852 19.000 0.001 0.000 1.194 420 A HN 0.645 nan 8.150 nan 0.000 0.479 421 L N 1.528 122.742 121.223 -0.015 0.000 2.483 421 L HA 0.002 4.342 4.340 0.000 0.000 0.277 421 L C 0.493 177.363 176.870 -0.000 0.000 1.248 421 L CA -0.463 54.371 54.840 -0.010 0.000 0.825 421 L CB 0.090 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 2.016 120.719 118.700 0.005 0.000 3.054 422 N HA -0.195 4.545 4.740 0.000 0.000 0.305 422 N C 0.111 175.624 175.510 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 0.795 123.619 122.820 0.008 0.000 2.502 423 A HA 0.181 4.501 4.320 0.000 0.000 0.253 423 A C 0.203 177.792 177.584 0.010 0.000 0.938 423 A CA -0.212 51.829 52.037 0.006 0.000 1.086 423 A CB 0.651 19.653 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 4.787 4.470 0.000 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 1.146 115.706 114.554 0.011 0.000 3.009 430 T HA 0.683 5.033 4.350 0.000 0.000 0.346 430 T C -2.711 171.997 174.700 0.013 0.000 1.092 430 T CA -1.302 60.805 62.100 0.012 0.000 1.080 430 T CB 1.388 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 -0.555 62.553 63.100 0.013 0.000 0.793 431 P CB 0.402 32.109 31.700 0.013 0.000 1.813 432 I N -0.715 119.866 120.570 0.018 0.000 2.390 432 I HA 0.208 4.378 4.170 0.000 0.000 0.283 432 I C -0.241 175.895 176.117 0.031 0.000 1.016 432 I CA -0.477 60.836 61.300 0.022 0.000 1.151 432 I CB 1.133 39.144 38.000 0.018 0.000 1.293 432 I HN 0.025 nan 8.210 nan 0.000 0.458 433 T N 7.324 121.898 114.554 0.033 0.000 2.884 433 T HA 0.472 4.822 4.350 0.000 0.000 0.298 433 T C -0.250 174.484 174.700 0.057 0.000 0.998 433 T CA -0.083 62.042 62.100 0.042 0.000 1.124 433 T CB 0.871 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 4.285 123.932 119.600 0.078 0.000 2.221 434 M HA 0.284 4.764 4.480 0.000 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 0.144 0.000 1.939 434 M HN 0.718 nan 8.290 nan 0.000 0.477 435 N N 2.515 121.291 118.700 0.126 0.000 2.408 435 N HA 0.127 4.867 4.740 0.000 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 0.365 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 0.633 120.970 120.300 0.061 0.000 2.102 436 Y HA -0.304 4.246 4.550 0.000 0.000 0.280 436 Y C 1.439 177.425 175.900 0.142 0.000 1.178 436 Y CA 2.199 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 -0.727 118.060 118.700 0.146 0.000 2.104 437 N HA -0.233 4.507 4.740 0.000 0.000 0.190 437 N C 1.757 177.291 175.510 0.040 0.000 1.024 437 N CA 1.345 54.427 53.050 0.053 0.000 0.853 437 N CB -0.220 38.316 38.487 0.082 0.000 1.008 437 N HN 0.569 nan 8.380 nan 0.000 0.424 438 Q N 0.468 120.321 119.800 0.087 0.000 1.990 438 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 438 Q C 1.858 177.924 176.000 0.110 0.000 0.980 438 Q CA 1.126 56.979 55.803 0.083 0.000 0.832 438 Q CB -0.362 28.432 28.738 0.094 0.000 0.897 438 Q HN 0.335 nan 8.270 nan 0.000 0.427 439 F N 1.535 121.489 119.950 0.007 0.000 2.225 439 F HA -0.259 4.268 4.527 0.000 0.000 0.302 439 F C 1.816 177.627 175.800 0.019 0.000 1.068 439 F CA 0.893 58.914 58.000 0.035 0.000 1.327 439 F CB -0.085 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 0.624 121.923 121.223 0.127 0.000 2.023 440 L HA -0.133 4.207 4.340 0.000 0.000 0.205 440 L C 2.297 179.140 176.870 -0.046 0.000 1.073 440 L CA 1.897 56.729 54.840 -0.014 0.000 0.745 440 L CB -1.110 40.858 42.059 -0.152 0.000 0.900 440 L HN 0.162 nan 8.230 nan 0.000 0.435 441 E N -0.611 119.570 120.200 -0.031 0.000 2.049 441 E HA -0.302 4.048 4.350 0.000 0.000 0.198 441 E C 2.144 178.718 176.600 -0.043 0.000 1.007 441 E CA 1.614 57.992 56.400 -0.037 0.000 0.809 441 E CB -0.480 29.209 29.700 -0.018 0.000 0.749 441 E HN 0.375 nan 8.360 nan 0.000 0.450 442 L N 1.778 122.985 121.223 -0.027 0.000 2.034 442 L HA -0.296 4.044 4.340 0.000 0.000 0.217 442 L C 2.255 179.155 176.870 0.050 0.000 1.077 442 L CA 2.183 57.029 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 -0.724 119.453 120.200 -0.039 0.000 2.106 443 E HA -0.289 4.061 4.350 0.000 0.000 0.192 443 E C 2.251 178.644 176.600 -0.345 0.000 0.984 443 E CA 1.188 57.310 56.400 -0.463 0.000 0.806 443 E CB -0.192 29.160 29.700 -0.579 0.000 0.750 443 E HN 0.535 nan 8.360 nan 0.000 0.458 444 K N -0.227 120.055 120.400 -0.196 0.000 2.280 444 K HA -0.119 4.201 4.320 0.000 0.000 0.202 444 K C 1.644 178.163 176.600 -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 -4.052 110.440 114.554 -0.103 0.000 2.966 445 T HA 0.181 4.531 4.350 0.000 0.000 0.254 445 T C 0.164 174.836 174.700 -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 4.113 4.320 0.000 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 -1.675 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 0.695 5.035 4.340 0.000 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 1.693 30.429 28.738 -0.003 0.000 1.373 447 Q HN 0.132 nan 8.270 nan 0.000 0.409 448 L N 1.124 122.350 121.223 0.005 0.000 2.279 448 L HA 0.742 5.082 4.340 0.000 0.000 0.262 448 L C -0.342 176.527 176.870 -0.001 0.000 1.019 448 L CA -1.168 53.672 54.840 0.000 0.000 0.823 448 L CB 2.245 44.303 42.059 -0.002 0.000 1.358 448 L HN 0.692 nan 8.230 nan 0.000 0.432 449 R N 0.760 121.259 120.500 -0.000 0.000 2.740 449 R HA 0.730 5.070 4.340 0.000 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 31.975 30.300 0.001 0.000 1.175 449 R HN 0.549 nan 8.270 nan 0.000 0.464 450 L N 3.570 124.800 121.223 0.011 0.000 2.377 450 L HA 0.386 4.726 4.340 0.000 0.000 0.270 450 L C -1.296 175.595 176.870 0.034 0.000 0.991 450 L CA -0.815 54.038 54.840 0.022 0.000 0.851 450 L CB 1.982 44.055 42.059 0.023 0.000 1.218 450 L HN 0.589 nan 8.230 nan 0.000 0.420 451 D N 1.392 121.815 120.400 0.038 0.000 2.168 451 D HA 0.565 5.205 4.640 0.000 0.000 0.246 451 D C -0.436 175.903 176.300 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 1.142 115.744 114.554 0.080 0.000 2.861 452 T HA 0.370 4.720 4.350 0.000 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 1.690 122.152 120.400 0.103 0.000 2.289 453 D HA 0.075 4.715 4.640 0.000 0.000 0.266 453 D C 0.629 177.015 176.300 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 4.537 4.340 0.000 0.000 0.227 454 Q C -0.235 175.593 176.000 -0.287 0.000 0.798 454 Q CA -0.256 55.464 55.803 -0.138 0.000 0.987 454 Q CB 1.546 30.138 28.738 -0.244 0.000 1.161 454 Q HN 0.319 nan 8.270 nan 0.000 0.480 455 V N 2.185 122.125 119.914 0.043 0.000 2.400 455 V HA 0.068 4.188 4.120 0.000 0.000 0.263 455 V C -0.860 175.442 176.094 0.347 0.000 1.026 455 V CA 0.389 62.749 62.300 0.099 0.000 1.077 455 V CB -0.683 31.191 31.823 0.085 0.000 1.054 455 V HN 0.142 nan 8.190 nan 0.000 0.477 456 Y N 4.525 124.870 120.300 0.076 0.000 2.496 456 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 456 Y C 1.285 177.296 175.900 0.186 0.000 1.140 456 Y CA -1.020 57.128 58.100 0.079 0.000 1.166 456 Y CB 1.547 40.011 38.460 0.007 0.000 1.249 456 Y HN 0.669 nan 8.280 nan 0.000 0.479 457 G N 0.981 109.978 108.800 0.327 0.000 2.744 457 G HA2 -0.040 3.920 3.960 0.000 0.000 0.257 457 G HA3 -0.040 3.920 3.960 0.000 0.000 0.257 457 G C -0.341 174.741 174.900 0.304 0.000 1.244 457 G CA -0.578 44.672 45.100 0.250 0.000 0.916 457 G HN 0.778 nan 8.290 nan 0.000 0.564 458 N N -1.541 117.254 118.700 0.158 0.000 2.235 458 N HA 0.159 4.899 4.740 0.000 0.000 0.231 458 N C -0.002 175.523 175.510 0.026 0.000 1.330 458 N CA -0.064 53.012 53.050 0.043 0.000 0.898 458 N CB 0.561 39.039 38.487 -0.014 0.000 1.151 458 N HN 0.281 nan 8.380 nan 0.000 0.472 459 I N 0.101 120.553 120.570 -0.198 0.000 2.607 459 I HA 0.376 4.546 4.170 0.000 0.000 0.305 459 I C -0.102 175.867 176.117 -0.247 0.000 0.995 459 I CA -0.938 60.202 61.300 -0.267 0.000 1.148 459 I CB 1.660 39.240 38.000 -0.701 0.000 1.323 459 I HN 0.443 nan 8.210 nan 0.000 0.461 460 A N 3.643 126.316 122.820 -0.244 0.000 2.252 460 A HA 0.588 4.908 4.320 0.000 0.000 0.309 460 A C -0.167 177.322 177.584 -0.158 0.000 1.285 460 A CA -0.238 51.599 52.037 -0.334 0.000 0.900 460 A CB 0.741 19.303 19.000 -0.730 0.000 1.157 460 A HN 0.716 nan 8.150 nan 0.000 0.536 461 T N 1.073 115.546 114.554 -0.135 0.000 2.927 461 T HA 0.546 4.896 4.350 0.000 0.000 0.286 461 T C -0.281 174.465 174.700 0.077 0.000 1.040 461 T CA -0.308 61.760 62.100 -0.053 0.000 1.010 461 T CB 0.544 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 1.648 121.947 120.300 -0.002 0.000 2.262 462 Y HA 0.493 5.043 4.550 0.000 0.000 0.368 462 Y C 0.524 176.443 175.900 0.032 0.000 1.352 462 Y CA -0.433 57.685 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 1.236 119.606 118.700 -0.551 0.000 3.304 463 N HA 0.026 4.766 4.740 0.000 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 -0.717 37.697 38.487 -0.121 0.000 1.619 463 N HN 0.589 nan 8.380 nan 0.000 0.624 464 F N 0.046 119.825 119.950 -0.286 0.000 2.079 464 F HA -0.338 4.189 4.527 0.000 0.000 0.296 464 F C 1.551 177.296 175.800 -0.093 0.000 1.084 464 F CA 1.019 58.975 58.000 -0.072 0.000 1.236 464 F CB -0.364 38.718 39.000 0.137 0.000 0.984 464 F HN 0.247 nan 8.300 nan 0.000 0.488 465 E N 2.145 122.247 120.200 -0.163 0.000 2.110 465 E HA -0.289 4.061 4.350 0.000 0.000 0.225 465 E C 1.179 177.690 176.600 -0.149 0.000 1.063 465 E CA 2.365 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 -1.402 117.234 118.700 -0.107 0.000 2.351 466 N HA 0.227 4.967 4.740 0.000 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 0.711 39.159 38.487 -0.064 0.000 1.202 466 N HN 0.174 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 0.000 0.000 0.282 467 G HA3 -0.350 3.610 3.960 0.000 0.000 0.282 467 G C -0.286 174.496 174.900 -0.195 0.000 0.910 467 G CA 0.443 45.379 45.100 -0.273 0.000 1.267 467 G HN 0.712 nan 8.290 nan 0.000 0.476 468 R N -0.481 119.863 120.500 -0.261 0.000 2.803 468 R HA 0.616 4.956 4.340 0.000 0.000 0.276 468 R C -0.418 175.835 176.300 -0.078 0.000 0.978 468 R CA -0.921 55.116 56.100 -0.105 0.000 0.939 468 R CB 1.703 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 0.381 4.501 4.120 0.000 0.000 0.267 469 V C 0.187 176.267 176.094 -0.024 0.000 1.040 469 V CA -0.331 61.991 62.300 0.038 0.000 0.866 469 V CB 0.841 32.717 31.823 0.089 0.000 1.019 469 V HN 0.661 nan 8.190 nan 0.000 0.468 470 R N 3.561 124.027 120.500 -0.057 0.000 2.832 470 R HA 0.744 5.084 4.340 0.000 0.000 0.271 470 R C -1.384 174.831 176.300 -0.142 0.000 0.996 470 R CA -0.662 55.388 56.100 -0.083 0.000 0.977 470 R CB 2.194 32.456 30.300 -0.064 0.000 1.168 470 R HN 0.435 nan 8.270 nan 0.000 0.482 471 V N 3.059 122.890 119.914 -0.139 0.000 2.288 471 V HA 0.113 4.233 4.120 0.000 0.000 0.266 471 V C -0.470 175.556 176.094 -0.113 0.000 1.048 471 V CA -0.643 61.560 62.300 -0.162 0.000 0.842 471 V CB 0.709 32.456 31.823 -0.126 0.000 1.064 471 V HN 0.730 nan 8.190 nan 0.000 0.472 472 D N 3.675 123.995 120.400 -0.135 0.000 2.338 472 D HA 0.082 4.722 4.640 0.000 0.000 0.255 472 D C 1.622 177.857 176.300 -0.107 0.000 1.237 472 D CA 0.328 54.257 54.000 -0.119 0.000 0.883 472 D CB 1.513 42.226 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 4.317 4.350 0.000 0.000 0.270 473 T C 1.746 176.404 174.700 -0.070 0.000 1.126 473 T CA 0.563 62.629 62.100 -0.058 0.000 1.105 473 T CB -0.127 68.717 68.868 -0.039 0.000 0.884 473 T HN 0.375 nan 8.240 nan 0.000 0.522 474 G N 0.186 108.931 108.800 -0.091 0.000 2.777 474 G HA2 0.285 4.245 3.960 0.000 0.000 0.211 474 G HA3 0.285 4.245 3.960 0.000 0.000 0.211 474 G C 0.332 175.155 174.900 -0.127 0.000 1.149 474 G CA -0.306 44.735 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 4.864 4.470 0.000 0.000 0.307 475 S C -1.059 173.395 174.600 -0.243 0.000 1.127 475 S CA -0.830 57.242 58.200 -0.213 0.000 1.097 475 S CB 1.428 64.460 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 4.981 4.740 0.000 0.000 0.299 476 N C 0.463 175.903 175.510 -0.116 0.000 1.048 476 N CA -0.733 52.236 53.050 -0.136 0.000 0.836 476 N CB 0.877 39.355 38.487 -0.014 0.000 1.269 476 N HN 0.572 nan 8.380 nan 0.000 0.486 477 W N 1.931 123.236 121.300 0.009 0.000 2.290 477 W HA -0.193 4.467 4.660 0.000 0.000 0.311 477 W C 2.252 178.744 176.519 -0.045 0.000 1.238 477 W CA 0.974 58.315 57.345 -0.007 0.000 1.255 477 W CB -0.667 28.785 29.460 -0.013 0.000 1.145 477 W HN 0.521 nan 8.180 nan 0.000 0.506 478 S N -0.055 115.739 115.700 0.157 0.000 2.461 478 S HA -0.241 4.229 4.470 0.000 0.000 0.246 478 S C 1.380 176.003 174.600 0.038 0.000 1.007 478 S CA 1.800 60.038 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 -0.011 120.202 120.200 0.022 0.000 2.094 479 E HA 0.069 4.419 4.350 0.000 0.000 0.193 479 E C 0.106 176.707 176.600 0.002 0.000 0.950 479 E CA 0.488 56.884 56.400 -0.008 0.000 0.842 479 E CB 0.247 29.919 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 0.179 4.299 4.120 0.000 0.000 0.265 480 V C 0.332 176.511 176.094 0.141 0.000 1.293 480 V CA 0.268 62.577 62.300 0.015 0.000 1.205 480 V CB 0.520 32.299 31.823 -0.073 0.000 1.306 480 V HN 0.242 nan 8.190 nan 0.000 0.479 481 L N 2.356 123.668 121.223 0.148 0.000 2.481 481 L HA 0.260 4.600 4.340 0.000 0.000 0.253 481 L C -1.277 175.658 176.870 0.108 0.000 1.071 481 L CA 0.428 55.394 54.840 0.210 0.000 1.189 481 L CB 0.890 43.099 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 1.268 64.394 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 -0.489 119.329 119.800 0.029 0.000 2.062 483 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 483 Q C 2.149 178.150 176.000 0.001 0.000 0.996 483 Q CA 1.562 57.375 55.803 0.017 0.000 0.859 483 Q CB -1.615 27.137 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 3.855 4.170 0.000 0.000 0.242 484 I C 2.366 178.426 176.117 -0.095 0.000 1.064 484 I CA 1.684 62.935 61.300 -0.082 0.000 1.320 484 I CB -0.715 37.173 38.000 -0.187 0.000 1.028 484 I HN 0.298 nan 8.210 nan 0.000 0.406 485 Q N -0.232 119.536 119.800 -0.054 0.000 2.369 485 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 485 Q C 1.314 177.316 176.000 0.003 0.000 0.963 485 Q CA 0.743 56.536 55.803 -0.016 0.000 0.894 485 Q CB -0.045 28.713 28.738 0.034 0.000 0.965 485 Q HN 0.518 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 4.363 4.350 0.000 0.000 0.198 486 E C 0.580 177.180 176.600 -0.000 0.000 1.027 486 E CA 0.534 56.938 56.400 0.006 0.000 0.900 486 E CB 1.065 30.771 29.700 0.009 0.000 0.993 486 E HN 0.310 nan 8.360 nan 0.000 0.482 487 T N -1.731 112.817 114.554 -0.010 0.000 3.967 487 T HA 0.236 4.586 4.350 0.000 0.000 0.262 487 T C 0.032 174.719 174.700 -0.022 0.000 0.966 487 T CA -0.344 61.750 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 -1.639 112.898 114.554 -0.027 0.000 2.665 488 T HA 0.829 5.179 4.350 0.000 0.000 0.303 488 T C -1.338 173.348 174.700 -0.022 0.000 1.334 488 T CA -0.579 61.498 62.100 -0.040 0.000 1.011 488 T CB 1.371 70.190 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 5.129 4.320 0.000 0.000 0.320 489 A C -0.125 177.463 177.584 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 0.825 nan 8.150 nan 0.000 0.470 490 R N 2.979 123.506 120.500 0.044 0.000 2.346 490 R HA 0.640 4.980 4.340 0.000 0.000 0.311 490 R C -1.577 174.760 176.300 0.061 0.000 0.983 490 R CA -0.308 55.825 56.100 0.055 0.000 0.880 490 R CB 0.521 30.869 30.300 0.082 0.000 1.100 490 R HN 0.716 nan 8.270 nan 0.000 0.453 491 I N 5.915 126.534 120.570 0.082 0.000 2.478 491 I HA 0.293 4.463 4.170 0.000 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 2.068 40.206 38.000 0.229 0.000 1.233 491 I HN 0.374 nan 8.210 nan 0.000 0.431 492 I N 6.748 127.258 120.570 -0.100 0.000 2.306 492 I HA 0.295 4.465 4.170 0.000 0.000 0.288 492 I C -0.516 175.471 176.117 -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 7.822 127.503 119.950 -0.449 0.000 2.538 493 F HA 0.528 5.055 4.527 0.000 0.000 0.325 493 F C -0.129 175.431 175.800 -0.401 0.000 1.066 493 F CA -0.996 56.591 58.000 -0.689 0.000 0.946 493 F CB 1.617 39.660 39.000 -1.595 0.000 1.199 493 F HN 0.527 nan 8.300 nan 0.000 0.473 494 N N 2.703 120.644 118.700 -1.265 0.000 2.752 494 N HA 0.261 5.001 4.740 0.000 0.000 0.260 494 N C -0.168 174.712 175.510 -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 38.906 38.487 -0.391 0.000 1.192 494 N HN 0.769 nan 8.380 nan 0.000 0.503 495 G N 1.278 109.187 108.800 -1.485 0.000 2.742 495 G HA2 -0.045 3.915 3.960 0.000 0.000 0.204 495 G HA3 -0.045 3.915 3.960 0.000 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 0.000 0.000 0.205 496 K C 0.304 176.947 176.600 0.071 0.000 1.046 496 K CA 1.342 57.728 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 -2.572 117.820 120.400 -0.013 0.000 3.734 497 D HA 0.106 4.746 4.640 0.000 0.000 0.350 497 D C -0.110 176.131 176.300 -0.098 0.000 1.511 497 D CA -0.561 53.422 54.000 -0.028 0.000 0.956 497 D CB 0.394 41.185 40.800 -0.015 0.000 1.470 497 D HN -0.243 nan 8.370 nan 0.000 0.598 498 L N 0.570 121.723 121.223 -0.116 0.000 2.693 498 L HA 0.267 4.607 4.340 0.000 0.000 0.235 498 L C -0.190 176.606 176.870 -0.125 0.000 1.127 498 L CA 0.239 54.986 54.840 -0.156 0.000 0.914 498 L CB -1.177 40.731 42.059 -0.252 0.000 1.193 498 L HN 0.086 nan 8.230 nan 0.000 0.502 499 N N 1.177 119.813 118.700 -0.107 0.000 2.408 499 N HA 0.237 4.977 4.740 0.000 0.000 0.257 499 N C -0.107 175.326 175.510 -0.127 0.000 1.064 499 N CA -0.174 52.817 53.050 -0.098 0.000 0.952 499 N CB 0.762 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 1.964 123.097 121.223 -0.151 0.000 2.737 500 L HA -0.019 4.321 4.340 0.000 0.000 0.275 500 L C -0.197 176.597 176.870 -0.126 0.000 1.179 500 L CA 0.061 54.791 54.840 -0.184 0.000 0.970 500 L CB -0.562 41.370 42.059 -0.211 0.000 1.268 500 L HN 0.192 nan 8.230 nan 0.000 0.485 501 V N 3.765 123.629 119.914 -0.085 0.000 2.427 501 V HA 0.296 4.416 4.120 0.000 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 0.151 0.000 0.982 501 V HN 0.743 nan 8.190 nan 0.000 0.452 502 E N 4.180 124.421 120.200 0.069 0.000 2.212 502 E HA 0.725 5.075 4.350 0.000 0.000 0.270 502 E C -1.018 175.642 176.600 0.101 0.000 0.956 502 E CA -0.857 55.590 56.400 0.078 0.000 0.825 502 E CB 1.197 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 2.209 122.768 120.500 0.098 0.000 2.604 503 R HA 0.355 4.695 4.340 0.000 0.000 0.261 503 R C -1.281 175.017 176.300 -0.004 0.000 1.080 503 R CA -0.673 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 1.655 122.132 120.500 -0.038 0.000 2.599 504 R HA 0.589 4.929 4.340 0.000 0.000 0.295 504 R C -0.289 175.937 176.300 -0.124 0.000 0.963 504 R CA -0.950 55.092 56.100 -0.098 0.000 0.883 504 R CB 1.642 31.817 30.300 -0.208 0.000 1.171 504 R HN 0.285 nan 8.270 nan 0.000 0.450 505 I N 1.446 121.956 120.570 -0.101 0.000 2.525 505 I HA 0.266 4.436 4.170 0.000 0.000 0.301 505 I C 0.432 176.504 176.117 -0.076 0.000 0.992 505 I CA -0.415 60.821 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 4.982 127.764 122.820 -0.064 0.000 2.993 506 A HA 0.545 4.865 4.320 0.000 0.000 0.281 506 A C 0.750 178.318 177.584 -0.027 0.000 1.847 506 A CA 0.097 52.114 52.037 -0.033 0.000 1.470 506 A CB -1.317 17.679 19.000 -0.006 0.000 1.028 506 A HN 0.805 nan 8.150 nan 0.000 0.604 507 A N 1.389 124.191 122.820 -0.029 0.000 2.260 507 A HA 0.669 4.989 4.320 0.000 0.000 0.278 507 A C 0.570 178.146 177.584 -0.014 0.000 1.269 507 A CA 0.372 52.396 52.037 -0.022 0.000 0.824 507 A CB 0.073 19.061 19.000 -0.021 0.000 1.238 507 A HN 1.851 nan 8.150 nan 0.000 0.507 508 V N -1.888 118.019 119.914 -0.013 0.000 2.962 508 V HA 0.702 4.822 4.120 0.000 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 3.074 121.771 118.700 -0.005 0.000 2.314 509 N HA 0.551 5.291 4.740 0.000 0.000 0.294 509 N C -1.996 173.511 175.510 -0.005 0.000 1.029 509 N CA -1.910 51.137 53.050 -0.005 0.000 0.845 509 N CB 3.095 41.580 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 0.810 178.107 177.300 -0.004 0.000 1.152 510 P CA 0.851 63.948 63.100 -0.006 0.000 0.826 510 P CB 0.431 32.126 31.700 -0.009 0.000 0.790 511 S N -0.489 115.209 115.700 -0.004 0.000 2.507 511 S HA -0.060 4.410 4.470 0.000 0.000 0.235 511 S C 0.844 175.443 174.600 -0.001 0.000 0.988 511 S CA 0.649 58.847 58.200 -0.003 0.000 0.944 511 S CB -0.709 62.488 63.200 -0.004 0.000 0.762 511 S HN 0.221 nan 8.310 nan 0.000 0.526 512 D N 0.798 121.198 120.400 -0.000 0.000 2.392 512 D HA 0.299 4.939 4.640 0.000 0.000 0.228 512 D C -1.995 174.308 176.300 0.004 0.000 1.074 512 D CA -2.561 51.440 54.000 0.002 0.000 0.838 512 D CB 1.541 42.343 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 1.677 178.982 177.300 0.009 0.000 1.181 513 P CA 0.602 63.705 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 0.352 121.582 121.223 0.011 0.000 1.991 514 L HA -0.222 4.118 4.340 0.000 0.000 0.221 514 L C 1.746 178.625 176.870 0.015 0.000 1.079 514 L CA 2.087 56.936 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 -0.126 nan 8.230 nan 0.000 0.437 515 E N -0.855 119.352 120.200 0.012 0.000 2.527 515 E HA -0.085 4.265 4.350 0.000 0.000 0.204 515 E C 1.411 178.016 176.600 0.008 0.000 1.132 515 E CA 0.932 57.338 56.400 0.011 0.000 0.905 515 E CB -0.405 29.299 29.700 0.007 0.000 0.875 515 E HN 0.630 nan 8.360 nan 0.000 0.548 516 T N -2.328 112.231 114.554 0.009 0.000 2.990 516 T HA 0.025 4.375 4.350 0.000 0.000 0.250 516 T C 1.464 176.171 174.700 0.011 0.000 1.041 516 T CA 0.364 62.468 62.100 0.007 0.000 1.010 516 T CB 0.310 69.181 68.868 0.006 0.000 1.003 516 T HN 0.078 nan 8.240 nan 0.000 0.499 517 T N 2.484 117.047 114.554 0.015 0.000 3.098 517 T HA 0.048 4.398 4.350 0.000 0.000 0.266 517 T C 0.771 175.484 174.700 0.021 0.000 1.145 517 T CA 0.673 62.785 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 2.005 122.415 120.400 0.017 0.000 2.168 518 K HA 0.279 4.599 4.320 0.000 0.000 0.258 518 K C -2.823 173.784 176.600 0.012 0.000 1.010 518 K CA -1.871 54.426 56.287 0.017 0.000 0.929 518 K CB 0.066 32.574 32.500 0.012 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 -0.965 176.333 177.300 -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 2.677 123.074 120.400 -0.005 0.000 2.525 520 D HA 0.007 4.647 4.640 0.000 0.000 0.235 520 D C 0.084 176.374 176.300 -0.016 0.000 1.137 520 D CA 0.910 54.904 54.000 -0.010 0.000 0.868 520 D CB 0.452 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 1.666 121.254 119.600 -0.020 0.000 2.456 521 M HA 0.229 4.709 4.480 0.000 0.000 0.324 521 M C -0.586 175.697 176.300 -0.028 0.000 1.124 521 M CA -0.442 54.842 55.300 -0.027 0.000 0.959 521 M CB 1.956 34.537 32.600 -0.032 0.000 1.692 521 M HN 0.281 nan 8.290 nan 0.000 0.444 522 T N 2.130 116.666 114.554 -0.030 0.000 2.829 522 T HA 0.386 4.736 4.350 0.000 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 1.153 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 2.434 123.646 121.223 -0.020 0.000 2.051 523 L HA -0.053 4.287 4.340 0.000 0.000 0.214 523 L C 2.443 179.295 176.870 -0.029 0.000 1.076 523 L CA 2.144 56.983 54.840 -0.001 0.000 0.758 523 L CB -0.834 41.252 42.059 0.045 0.000 0.890 523 L HN 0.946 nan 8.230 nan 0.000 0.433 524 K N -0.403 119.979 120.400 -0.030 0.000 1.965 524 K HA -0.303 4.017 4.320 0.000 0.000 0.218 524 K C 2.114 178.689 176.600 -0.042 0.000 1.048 524 K CA 1.878 58.141 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 0.275 120.458 120.200 -0.028 0.000 2.164 525 E HA -0.284 4.066 4.350 0.000 0.000 0.206 525 E C 1.566 178.134 176.600 -0.053 0.000 1.032 525 E CA 1.966 58.347 56.400 -0.031 0.000 0.832 525 E CB -0.381 29.298 29.700 -0.035 0.000 0.742 525 E HN 0.474 nan 8.360 nan 0.000 0.460 526 A N 0.095 122.877 122.820 -0.062 0.000 1.841 526 A HA -0.192 4.128 4.320 0.000 0.000 0.216 526 A C 2.076 179.624 177.584 -0.060 0.000 1.199 526 A CA 1.819 53.810 52.037 -0.076 0.000 0.621 526 A CB -1.009 17.957 19.000 -0.055 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 4.163 4.340 0.000 0.000 0.230 527 L C 2.246 179.164 176.870 0.080 0.000 1.163 527 L CA 1.701 56.461 54.840 -0.134 0.000 0.819 527 L CB -0.451 41.192 42.059 -0.695 0.000 0.939 527 L HN 0.393 nan 8.230 nan 0.000 0.452 528 K N -0.365 120.072 120.400 0.060 0.000 2.067 528 K HA 0.047 4.367 4.320 0.000 0.000 0.203 528 K C 1.968 178.622 176.600 0.091 0.000 1.048 528 K CA 1.416 57.779 56.287 0.127 0.000 0.954 528 K CB -0.035 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 -2.042 118.518 120.570 -0.016 0.000 2.585 529 I HA 0.106 4.276 4.170 0.000 0.000 0.254 529 I C 2.391 178.425 176.117 -0.137 0.000 1.129 529 I CA 0.633 61.881 61.300 -0.086 0.000 1.455 529 I CB -0.479 37.364 38.000 -0.262 0.000 1.111 529 I HN -0.117 nan 8.210 nan 0.000 0.433 530 A N 1.769 124.467 122.820 -0.204 0.000 1.883 530 A HA -0.138 4.182 4.320 0.000 0.000 0.217 530 A C 1.864 179.027 177.584 -0.702 0.000 1.186 530 A CA 2.129 53.872 52.037 -0.490 0.000 0.624 530 A CB -0.846 17.823 19.000 -0.553 0.000 0.822 530 A HN 0.561 nan 8.150 nan 0.000 0.444 531 F N -3.383 116.602 119.950 0.058 0.000 2.640 531 F HA 0.451 4.978 4.527 0.000 0.000 0.285 531 F C 1.688 177.645 175.800 0.262 0.000 1.031 531 F CA 0.560 58.650 58.000 0.149 0.000 1.240 531 F CB 0.567 39.610 39.000 0.072 0.000 1.011 531 F HN 0.384 nan 8.300 nan 0.000 0.656 532 G N -0.008 109.056 108.800 0.441 0.000 2.200 532 G HA2 -0.153 3.807 3.960 0.000 0.000 0.145 532 G HA3 -0.153 3.807 3.960 0.000 0.000 0.145 532 G C -0.123 174.976 174.900 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 2.545 122.637 119.950 0.237 0.000 2.595 533 F HA 0.362 4.889 4.527 0.000 0.000 0.359 533 F C 1.172 177.034 175.800 0.103 0.000 1.147 533 F CA 0.583 58.697 58.000 0.189 0.000 1.341 533 F CB 0.578 39.619 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 5.050 4.740 0.000 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 1.562 40.091 38.487 0.070 0.000 1.514 534 N HN 0.548 nan 8.380 nan 0.000 0.499 535 E N 0.185 120.447 120.200 0.102 0.000 2.546 535 E HA 0.272 4.622 4.350 0.000 0.000 0.227 535 E C -1.758 174.883 176.600 0.069 0.000 1.009 535 E CA -1.513 54.942 56.400 0.092 0.000 0.813 535 E CB 1.306 31.057 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 0.170 177.497 177.300 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 -2.287 116.442 118.700 0.048 0.000 2.338 537 N HA 0.304 5.044 4.740 0.000 0.000 0.251 537 N C 0.370 175.908 175.510 0.047 0.000 1.199 537 N CA 0.464 53.539 53.050 0.042 0.000 0.879 537 N CB 0.862 39.371 38.487 0.037 0.000 1.159 537 N HN 0.149 nan 8.380 nan 0.000 0.514 538 G N 1.024 109.857 108.800 0.055 0.000 2.179 538 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 538 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 538 G C -0.429 174.513 174.900 0.070 0.000 0.990 538 G CA -0.569 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 0.357 119.107 118.700 0.082 0.000 2.446 539 N HA 0.476 5.216 4.740 0.000 0.000 0.265 539 N C -0.413 175.182 175.510 0.142 0.000 0.975 539 N CA -0.823 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 0.116 nan 8.380 nan 0.000 0.495 540 L N 3.938 125.261 121.223 0.167 0.000 2.574 540 L HA -0.018 4.322 4.340 0.000 0.000 0.281 540 L C 0.369 177.449 176.870 0.350 0.000 1.212 540 L CA 0.572 55.551 54.840 0.230 0.000 1.082 540 L CB -0.924 41.250 42.059 0.191 0.000 1.362 540 L HN 0.565 nan 8.230 nan 0.000 0.451 541 Q N 2.971 122.958 119.800 0.312 0.000 2.385 541 Q HA 0.391 4.731 4.340 0.000 0.000 0.262 541 Q C -1.396 174.696 176.000 0.154 0.000 1.050 541 Q CA -0.919 55.071 55.803 0.311 0.000 0.903 541 Q CB 1.404 30.258 28.738 0.192 0.000 1.325 541 Q HN 0.408 nan 8.270 nan 0.000 0.485 542 Y N 0.729 120.914 120.300 -0.192 0.000 2.426 542 Y HA 0.205 4.755 4.550 0.000 0.000 0.325 542 Y C -0.619 175.181 175.900 -0.166 0.000 0.989 542 Y CA -0.419 57.337 58.100 -0.573 0.000 1.284 542 Y CB 0.878 38.599 38.460 -1.232 0.000 1.104 542 Y HN 0.949 nan 8.280 nan 0.000 0.481 543 Q N 3.870 123.339 119.800 -0.553 0.000 2.426 543 Q HA -0.327 4.013 4.340 0.000 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 -1.350 27.062 28.738 -0.545 0.000 1.552 543 Q HN 1.238 nan 8.270 nan 0.000 0.532 544 G N -0.710 108.063 108.800 -0.046 0.000 3.330 544 G HA2 -0.197 3.763 3.960 0.000 0.000 0.197 544 G HA3 -0.197 3.763 3.960 0.000 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 1.770 122.282 120.400 0.187 0.000 2.382 545 K HA 0.358 4.678 4.320 0.000 0.000 0.275 545 K C -0.730 176.094 176.600 0.373 0.000 1.009 545 K CA -0.099 56.359 56.287 0.285 0.000 0.970 545 K CB 0.989 33.758 32.500 0.449 0.000 0.934 545 K HN 0.316 nan 8.250 nan 0.000 0.479 546 D N 2.439 123.032 120.400 0.323 0.000 2.256 546 D HA -0.007 4.633 4.640 0.000 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 0.000 0.000 0.262 547 I C 1.939 178.509 176.117 0.756 0.000 1.194 547 I CA 2.008 63.726 61.300 0.697 0.000 1.437 547 I CB -0.423 37.853 38.000 0.459 0.000 1.096 547 I HN 0.533 nan 8.210 nan 0.000 0.451 548 T N -3.591 111.212 114.554 0.414 0.000 3.113 548 T HA 0.064 4.414 4.350 0.000 0.000 0.256 548 T C 1.354 176.107 174.700 0.087 0.000 1.131 548 T CA 0.499 62.605 62.100 0.009 0.000 1.074 548 T CB -0.447 68.252 68.868 -0.281 0.000 0.944 548 T HN 0.510 nan 8.240 nan 0.000 0.516 549 E N 0.246 120.562 120.200 0.192 0.000 2.465 549 E HA 0.229 4.579 4.350 0.000 0.000 0.191 549 E C -0.924 175.484 176.600 -0.319 0.000 1.053 549 E CA -0.108 56.215 56.400 -0.129 0.000 0.869 549 E CB 0.129 29.645 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 0.000 0.000 0.316 550 F C 0.093 176.141 175.800 0.414 0.000 1.089 550 F CA -1.529 56.683 58.000 0.353 0.000 0.915 550 F CB 1.356 40.569 39.000 0.354 0.000 1.186 550 F HN -0.276 nan 8.300 nan 0.000 0.456 551 D N 1.312 121.980 120.400 0.446 0.000 2.256 551 D HA 0.328 4.968 4.640 0.000 0.000 0.250 551 D C -1.247 175.200 176.300 0.245 0.000 1.093 551 D CA 0.041 54.257 54.000 0.360 0.000 0.882 551 D CB 0.582 41.522 40.800 0.233 0.000 1.185 551 D HN 0.170 nan 8.370 nan 0.000 0.437 552 F N 3.039 122.943 119.950 -0.076 0.000 2.391 552 F HA 0.377 4.904 4.527 0.000 0.000 0.359 552 F C 0.322 175.774 175.800 -0.580 0.000 1.122 552 F CA -0.666 57.122 58.000 -0.354 0.000 1.120 552 F CB 0.792 39.543 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 5.128 4.740 0.000 0.000 0.280 553 N C -1.156 174.135 175.510 -0.365 0.000 1.008 553 N CA -0.297 52.530 53.050 -0.371 0.000 0.894 553 N CB 1.784 40.230 38.487 -0.069 0.000 1.273 553 N HN 0.190 nan 8.380 nan 0.000 0.486 554 F N 0.049 120.110 119.950 0.185 0.000 2.572 554 F HA 0.342 4.869 4.527 0.000 0.000 0.342 554 F C 0.919 176.804 175.800 0.141 0.000 1.064 554 F CA -1.098 57.014 58.000 0.186 0.000 1.008 554 F CB 0.621 39.696 39.000 0.125 0.000 1.303 554 F HN 0.374 nan 8.300 nan 0.000 0.492 555 D N -1.112 119.473 120.400 0.308 0.000 2.388 555 D HA 0.182 4.822 4.640 0.000 0.000 0.254 555 D C 0.875 177.207 176.300 0.054 0.000 1.111 555 D CA -0.611 53.405 54.000 0.028 0.000 0.993 555 D CB 0.511 41.267 40.800 -0.073 0.000 1.118 555 D HN 0.637 nan 8.370 nan 0.000 0.502 556 Q N -0.854 118.936 119.800 -0.017 0.000 2.156 556 Q HA -0.323 4.017 4.340 0.000 0.000 0.211 556 Q C 1.562 177.572 176.000 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 0.501 nan 8.270 nan 0.000 0.416 557 Q N -0.509 119.295 119.800 0.008 0.000 1.896 557 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 557 Q C 2.250 178.253 176.000 0.005 0.000 0.978 557 Q CA 1.876 57.681 55.803 0.004 0.000 0.850 557 Q CB -1.010 27.729 28.738 0.002 0.000 0.908 557 Q HN 0.371 nan 8.270 nan 0.000 0.431 558 T N 1.665 116.231 114.554 0.021 0.000 2.755 558 T HA -0.226 4.124 4.350 0.000 0.000 0.266 558 T C 1.965 176.597 174.700 -0.114 0.000 1.041 558 T CA 1.737 63.816 62.100 -0.037 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 0.295 116.018 115.700 0.039 0.000 2.365 559 S HA -0.215 4.255 4.470 0.000 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 62.944 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 4.207 4.340 0.000 0.000 0.204 560 Q C 2.226 178.191 176.000 -0.059 0.000 0.988 560 Q CA 1.401 57.189 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 0.749 119.404 118.700 -0.074 0.000 2.242 561 N HA -0.174 4.566 4.740 0.000 0.000 0.191 561 N C 1.589 177.023 175.510 -0.128 0.000 1.005 561 N CA 1.083 54.079 53.050 -0.090 0.000 0.877 561 N CB -0.050 38.383 38.487 -0.090 0.000 0.983 561 N HN 0.315 nan 8.380 nan 0.000 0.439 562 I N -0.210 120.247 120.570 -0.188 0.000 2.927 562 I HA -0.080 4.090 4.170 0.000 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 1.545 121.896 120.400 -0.082 0.000 2.057 563 K HA -0.183 4.137 4.320 0.000 0.000 0.207 563 K C 1.751 178.332 176.600 -0.032 0.000 1.049 563 K CA 1.587 57.855 56.287 -0.031 0.000 0.931 563 K CB -0.021 32.476 32.500 -0.004 0.000 0.714 563 K HN 0.256 nan 8.250 nan 0.000 0.440 564 N N 0.922 119.598 118.700 -0.039 0.000 2.364 564 N HA -0.155 4.585 4.740 0.000 0.000 0.183 564 N C 1.634 177.124 175.510 -0.035 0.000 1.022 564 N CA 1.136 54.167 53.050 -0.032 0.000 0.883 564 N CB 0.031 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 0.292 120.063 119.800 -0.048 0.000 2.123 565 Q HA 0.135 4.475 4.340 0.000 0.000 0.196 565 Q C 2.091 178.069 176.000 -0.037 0.000 0.958 565 Q CA 0.474 56.249 55.803 -0.046 0.000 0.841 565 Q CB 0.052 28.752 28.738 -0.063 0.000 0.915 565 Q HN 0.299 nan 8.270 nan 0.000 0.455 566 L N 0.384 121.584 121.223 -0.038 0.000 2.353 566 L HA -0.143 4.197 4.340 0.000 0.000 0.220 566 L C 2.213 179.074 176.870 -0.015 0.000 1.133 566 L CA 0.570 55.394 54.840 -0.026 0.000 0.798 566 L CB -0.447 41.600 42.059 -0.020 0.000 0.922 566 L HN 0.212 nan 8.230 nan 0.000 0.445 567 A N 0.186 122.997 122.820 -0.016 0.000 1.850 567 A HA -0.106 4.214 4.320 0.000 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 -0.300 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 -0.341 119.850 120.200 -0.013 0.000 2.461 568 E HA 0.109 4.459 4.350 0.000 0.000 0.196 568 E C 0.158 176.751 176.600 -0.011 0.000 1.129 568 E CA 0.097 56.490 56.400 -0.012 0.000 0.902 568 E CB -0.130 29.562 29.700 -0.014 0.000 0.963 568 E HN 0.543 nan 8.360 nan 0.000 0.503 569 L N 0.064 121.281 121.223 -0.011 0.000 3.259 569 L HA 0.144 4.484 4.340 0.000 0.000 0.292 569 L C -0.309 176.558 176.870 -0.006 0.000 1.219 569 L CA -0.465 54.369 54.840 -0.010 0.000 1.035 569 L CB 0.264 42.314 42.059 -0.015 0.000 1.424 569 L HN 0.009 nan 8.230 nan 0.000 0.603 570 N N 2.551 121.248 118.700 -0.004 0.000 2.601 570 N HA -0.165 4.575 4.740 0.000 0.000 0.298 570 N C -0.296 175.215 175.510 0.002 0.000 1.227 570 N CA 1.176 54.226 53.050 -0.000 0.000 0.732 570 N CB -0.261 38.227 38.487 0.001 0.000 0.964 570 N HN 0.483 nan 8.380 nan 0.000 0.549 571 A N 0.644 123.465 122.820 0.003 0.000 2.590 571 A HA 0.588 4.908 4.320 0.000 0.000 0.294 571 A C 0.516 178.106 177.584 0.011 0.000 1.046 571 A CA 0.088 52.129 52.037 0.007 0.000 0.684 571 A CB 1.285 20.287 19.000 0.004 0.000 1.279 571 A HN 0.322 nan 8.150 nan 0.000 0.415 572 T N -0.279 114.286 114.554 0.019 0.000 2.959 572 T HA 0.159 4.509 4.350 0.000 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 -0.355 68.530 68.868 0.029 0.000 1.090 572 T HN 0.574 nan 8.240 nan 0.000 0.503 573 N N 1.908 120.636 118.700 0.046 0.000 2.469 573 N HA 0.233 4.973 4.740 0.000 0.000 0.253 573 N C 0.828 176.361 175.510 0.039 0.000 0.970 573 N CA -0.170 52.931 53.050 0.085 0.000 0.940 573 N CB 1.180 39.731 38.487 0.108 0.000 1.128 573 N HN 0.350 nan 8.380 nan 0.000 0.503 574 I N 4.132 124.675 120.570 -0.045 0.000 2.394 574 I HA -0.208 3.962 4.170 0.000 0.000 0.251 574 I C 0.815 176.781 176.117 -0.251 0.000 1.136 574 I CA 1.062 62.242 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 4.311 4.550 0.000 0.000 0.289 575 Y C 2.512 178.371 175.900 -0.069 0.000 1.152 575 Y CA 1.641 59.655 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 -0.716 113.888 114.554 0.084 0.000 2.815 576 T HA -0.089 4.261 4.350 0.000 0.000 0.244 576 T C 1.792 176.500 174.700 0.013 0.000 1.040 576 T CA 1.407 63.538 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 0.000 0.000 0.275 577 V C 1.953 178.021 176.094 -0.044 0.000 1.237 577 V CA 0.342 62.629 62.300 -0.022 0.000 1.194 577 V CB -1.681 30.126 31.823 -0.026 0.000 0.949 577 V HN 0.185 nan 8.190 nan 0.000 0.467 578 L N 2.919 124.109 121.223 -0.056 0.000 1.978 578 L HA -0.223 4.117 4.340 0.000 0.000 0.218 578 L C 2.300 179.145 176.870 -0.041 0.000 1.075 578 L CA 2.659 57.452 54.840 -0.080 0.000 0.767 578 L CB -0.821 41.196 42.059 -0.070 0.000 0.890 578 L HN 0.763 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 0.000 0.000 0.260 579 D C 0.565 176.857 176.300 -0.013 0.000 1.243 579 D CA 0.443 54.437 54.000 -0.010 0.000 0.918 579 D CB -0.272 40.531 40.800 0.005 0.000 0.939 579 D HN 0.472 nan 8.370 nan 0.000 0.507 580 K N 0.273 120.659 120.400 -0.023 0.000 2.665 580 K HA 0.197 4.517 4.320 0.000 0.000 0.194 580 K C -0.423 176.156 176.600 -0.034 0.000 1.135 580 K CA -0.478 55.795 56.287 -0.023 0.000 1.089 580 K CB 1.228 33.717 32.500 -0.018 0.000 0.817 580 K HN 0.039 nan 8.250 nan 0.000 0.506 581 I N 2.550 123.095 120.570 -0.041 0.000 2.312 581 I HA 0.210 4.380 4.170 0.000 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 -0.134 nan 8.210 nan 0.000 0.468 582 K N 7.293 127.662 120.400 -0.052 0.000 2.316 582 K HA 0.395 4.715 4.320 0.000 0.000 0.289 582 K C -0.326 176.243 176.600 -0.053 0.000 1.070 582 K CA -0.358 55.902 56.287 -0.045 0.000 0.928 582 K CB 1.045 33.522 32.500 -0.039 0.000 1.039 582 K HN 0.511 nan 8.250 nan 0.000 0.480 583 L N 3.921 125.118 121.223 -0.043 0.000 2.278 583 L HA 0.232 4.572 4.340 0.000 0.000 0.287 583 L C 0.415 177.265 176.870 -0.033 0.000 1.072 583 L CA -0.246 54.569 54.840 -0.041 0.000 0.819 583 L CB 0.319 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 1.784 120.463 118.700 -0.034 0.000 2.456 584 N HA 0.551 5.291 4.740 0.000 0.000 0.296 584 N C -0.142 175.359 175.510 -0.014 0.000 1.102 584 N CA -0.790 52.246 53.050 -0.024 0.000 0.924 584 N CB 1.700 40.170 38.487 -0.027 0.000 1.186 584 N HN 0.675 nan 8.380 nan 0.000 0.492 585 A N 1.338 124.152 122.820 -0.010 0.000 2.583 585 A HA -0.013 4.307 4.320 0.000 0.000 0.231 585 A C 0.651 178.237 177.584 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 -1.329 119.079 120.400 0.014 0.000 3.500 586 K HA -0.188 4.133 4.320 0.000 0.000 0.313 586 K C 0.187 176.817 176.600 0.050 0.000 1.338 586 K CA 1.352 57.658 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 0.785 nan 8.250 nan 0.000 0.448 587 M N 1.678 121.303 119.600 0.041 0.000 2.217 587 M HA 0.131 4.611 4.480 0.000 0.000 0.354 587 M C -0.583 175.785 176.300 0.114 0.000 1.225 587 M CA 0.455 55.789 55.300 0.057 0.000 1.137 587 M CB 0.537 33.146 32.600 0.015 0.000 1.576 587 M HN 0.115 nan 8.290 nan 0.000 0.461 588 N N 5.585 124.401 118.700 0.193 0.000 2.314 588 N HA 0.613 5.353 4.740 0.000 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 1.935 122.642 120.570 0.229 0.000 2.619 589 I HA 0.290 4.460 4.170 0.000 0.000 0.292 589 I C -1.348 174.729 176.117 -0.066 0.000 1.100 589 I CA -0.849 60.575 61.300 0.206 0.000 1.043 589 I CB 2.379 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 7.682 128.806 121.223 -0.164 0.000 2.337 590 L HA 0.514 4.854 4.340 0.000 0.000 0.269 590 L C -0.968 175.700 176.870 -0.337 0.000 1.018 590 L CA -0.257 54.417 54.840 -0.276 0.000 0.876 590 L CB 0.685 42.605 42.059 -0.232 0.000 1.236 590 L HN 0.318 nan 8.230 nan 0.000 0.436 591 I N 5.861 126.211 120.570 -0.366 0.000 2.291 591 I HA 0.365 4.535 4.170 0.000 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 38.163 38.000 -0.511 0.000 1.405 591 I HN 0.664 nan 8.210 nan 0.000 0.478 592 R N 3.407 123.940 120.500 0.054 0.000 2.740 592 R HA 0.464 4.804 4.340 0.000 0.000 0.282 592 R C -0.459 176.134 176.300 0.488 0.000 0.969 592 R CA -0.884 55.294 56.100 0.129 0.000 0.918 592 R CB 1.965 32.117 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 0.000 0.000 0.236 593 D C 0.136 176.609 176.300 0.287 0.000 1.137 593 D CA 0.542 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 3.569 123.996 120.400 0.044 0.000 2.432 594 K HA -0.027 4.293 4.320 0.000 0.000 0.196 594 K C 1.854 178.447 176.600 -0.011 0.000 1.038 594 K CA 0.144 56.483 56.287 0.086 0.000 0.986 594 K CB 0.348 32.877 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 -0.140 0.000 2.082 595 R HA -0.072 4.268 4.340 0.000 0.000 0.228 595 R C 0.504 176.584 176.300 -0.367 0.000 1.140 595 R CA 1.166 57.043 56.100 -0.373 0.000 0.920 595 R CB -0.418 29.416 30.300 -0.776 0.000 0.828 595 R HN 0.004 nan 8.270 nan 0.000 0.430 596 F N 0.337 120.181 119.950 -0.177 0.000 2.403 596 F HA 0.175 4.702 4.527 0.000 0.000 0.320 596 F C 1.181 176.767 175.800 -0.358 0.000 1.176 596 F CA -0.421 57.409 58.000 -0.284 0.000 1.206 596 F CB 0.035 38.828 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 4.890 4.556 0.000 0.000 0.365 597 H C -1.232 173.840 175.328 -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 0.365 120.771 120.300 0.177 0.000 2.545 598 Y HA 0.080 4.630 4.550 0.000 0.000 0.348 598 Y C 0.196 176.140 175.900 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 0.299 120.849 120.400 0.251 0.000 2.406 599 D HA 0.188 4.828 4.640 0.000 0.000 0.288 599 D C 1.092 177.470 176.300 0.131 0.000 1.186 599 D CA -0.202 53.887 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 4.432 4.340 0.000 0.000 0.208 600 R C 0.576 176.915 176.300 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 0.889 119.623 118.700 0.057 0.000 2.270 601 N HA 0.064 4.804 4.740 0.000 0.000 0.198 601 N C -0.857 174.677 175.510 0.040 0.000 1.117 601 N CA 0.019 53.094 53.050 0.042 0.000 0.845 601 N CB 0.498 38.998 38.487 0.023 0.000 0.980 601 N HN 0.116 nan 8.380 nan 0.000 0.486 602 N N 0.519 119.246 118.700 0.046 0.000 2.726 602 N HA -0.161 4.579 4.740 0.000 0.000 0.253 602 N C -1.093 174.408 175.510 -0.016 0.000 1.059 602 N CA 0.717 53.740 53.050 -0.045 0.000 0.701 602 N CB -1.319 37.101 38.487 -0.111 0.000 0.899 602 N HN 0.363 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 4.706 4.170 0.000 0.000 0.303 603 I C 0.893 177.164 176.117 0.257 0.000 1.025 603 I CA -1.262 60.120 61.300 0.137 0.000 1.086 603 I CB 1.708 39.738 38.000 0.050 0.000 1.268 603 I HN 0.134 nan 8.210 nan 0.000 0.440 604 A N 4.019 126.898 122.820 0.098 0.000 2.535 604 A HA 0.305 4.625 4.320 0.000 0.000 0.290 604 A C 0.832 178.362 177.584 -0.089 0.000 1.270 604 A CA -0.109 51.872 52.037 -0.095 0.000 0.937 604 A CB -0.589 18.242 19.000 -0.283 0.000 1.096 604 A HN 0.613 nan 8.150 nan 0.000 0.534 605 V N 2.949 122.826 119.914 -0.061 0.000 2.365 605 V HA 0.423 4.543 4.120 0.000 0.000 0.232 605 V C 1.347 177.420 176.094 -0.036 0.000 1.065 605 V CA 1.131 63.417 62.300 -0.022 0.000 1.054 605 V CB -1.031 30.811 31.823 0.033 0.000 0.685 605 V HN 1.113 nan 8.190 nan 0.000 0.480 606 G N -1.330 107.449 108.800 -0.036 0.000 2.717 606 G HA2 0.646 4.606 3.960 0.000 0.000 0.300 606 G HA3 0.646 4.606 3.960 0.000 0.000 0.300 606 G C -0.716 174.054 174.900 -0.216 0.000 1.424 606 G CA 0.111 45.178 45.100 -0.055 0.000 1.033 606 G HN 0.530 nan 8.290 nan 0.000 0.577 607 A N 1.477 124.214 122.820 -0.138 0.000 2.599 607 A HA 0.756 5.076 4.320 0.000 0.000 0.257 607 A C 0.128 177.438 177.584 -0.458 0.000 1.641 607 A CA -0.412 51.423 52.037 -0.336 0.000 0.842 607 A CB 0.311 19.130 19.000 -0.301 0.000 1.599 607 A HN 0.568 nan 8.150 nan 0.000 0.585 608 D N -0.526 119.693 120.400 -0.301 0.000 2.253 608 D HA 0.228 4.868 4.640 0.000 0.000 0.249 608 D C 0.848 177.079 176.300 -0.115 0.000 1.049 608 D CA -0.177 53.715 54.000 -0.181 0.000 0.929 608 D CB 0.980 41.733 40.800 -0.078 0.000 1.176 608 D HN 0.571 nan 8.370 nan 0.000 0.437 609 E N 0.602 120.755 120.200 -0.078 0.000 2.136 609 E HA -0.205 4.145 4.350 0.000 0.000 0.202 609 E C 1.708 178.285 176.600 -0.039 0.000 1.019 609 E CA 1.345 57.715 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 0.695 116.369 115.700 -0.042 0.000 2.444 610 S HA -0.208 4.262 4.470 0.000 0.000 0.225 610 S C 2.257 176.838 174.600 -0.033 0.000 1.042 610 S CA 1.590 59.769 58.200 -0.035 0.000 1.132 610 S CB -0.636 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 1.911 121.786 119.914 -0.066 0.000 2.317 611 V HA -0.218 3.902 4.120 0.000 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 -1.156 30.554 31.823 -0.188 0.000 0.651 611 V HN 0.326 nan 8.190 nan 0.000 0.450 612 V N -0.179 119.739 119.914 0.007 0.000 2.220 612 V HA -0.336 3.784 4.120 0.000 0.000 0.246 612 V C 2.463 178.656 176.094 0.164 0.000 1.049 612 V CA 2.480 64.838 62.300 0.096 0.000 1.003 612 V CB -0.816 31.026 31.823 0.032 0.000 0.634 612 V HN 0.529 nan 8.190 nan 0.000 0.444 613 K N -0.247 120.186 120.400 0.056 0.000 2.034 613 K HA -0.317 4.003 4.320 0.000 0.000 0.214 613 K C 2.173 178.863 176.600 0.150 0.000 1.051 613 K CA 2.122 58.445 56.287 0.060 0.000 0.931 613 K CB -0.367 32.146 32.500 0.021 0.000 0.715 613 K HN 0.448 nan 8.250 nan 0.000 0.446 614 E N 1.071 121.330 120.200 0.098 0.000 2.068 614 E HA -0.260 4.090 4.350 0.000 0.000 0.207 614 E C 1.794 178.462 176.600 0.113 0.000 1.032 614 E CA 2.056 58.504 56.400 0.080 0.000 0.839 614 E CB -0.408 29.312 29.700 0.033 0.000 0.758 614 E HN 0.326 nan 8.360 nan 0.000 0.457 615 A N -0.643 122.261 122.820 0.140 0.000 2.084 615 A HA -0.221 4.099 4.320 0.000 0.000 0.221 615 A C 1.549 179.120 177.584 -0.022 0.000 1.161 615 A CA 2.104 54.177 52.037 0.060 0.000 0.653 615 A CB -0.854 18.166 19.000 0.033 0.000 0.802 615 A HN 0.496 nan 8.150 nan 0.000 0.457 616 H N -2.039 117.066 119.070 0.058 0.000 2.622 616 H HA 0.185 4.741 4.556 0.000 0.000 0.269 616 H C 1.728 177.097 175.328 0.068 0.000 0.977 616 H CA 0.457 56.543 56.048 0.062 0.000 1.179 616 H CB -0.048 29.756 29.762 0.070 0.000 1.458 616 H HN 0.517 nan 8.280 nan 0.000 0.531 617 R N 1.385 121.983 120.500 0.164 0.000 2.185 617 R HA -0.129 4.211 4.340 0.000 0.000 0.247 617 R C -0.277 176.078 176.300 0.091 0.000 1.159 617 R CA 1.034 57.197 56.100 0.105 0.000 0.988 617 R CB 0.004 30.344 30.300 0.067 0.000 0.871 617 R HN 0.435 nan 8.270 nan 0.000 0.458 618 E N 0.369 120.616 120.200 0.078 0.000 2.283 618 E HA 0.230 4.580 4.350 0.000 0.000 0.278 618 E C -1.115 175.534 176.600 0.082 0.000 1.027 618 E CA -0.436 56.001 56.400 0.062 0.000 0.843 618 E CB 2.090 31.810 29.700 0.033 0.000 1.062 618 E HN -0.056 nan 8.360 nan 0.000 0.401 619 V N 4.061 124.026 119.914 0.086 0.000 2.876 619 V HA 0.237 4.357 4.120 0.000 0.000 0.312 619 V C 0.261 176.396 176.094 0.068 0.000 1.085 619 V CA -0.600 61.763 62.300 0.105 0.000 0.945 619 V CB 1.860 33.791 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 0.000 0.000 0.307 620 I C 0.405 176.548 176.117 0.044 0.000 1.236 620 I CA 0.749 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 0.988 119.720 118.700 0.053 0.000 2.648 621 N HA 0.128 4.868 4.740 0.000 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 0.000 0.000 0.286 622 S C -0.345 174.330 174.600 0.124 0.000 1.180 622 S CA -0.411 57.864 58.200 0.126 0.000 1.075 622 S CB 1.375 64.699 63.200 0.207 0.000 0.996 622 S HN 0.580 nan 8.310 nan 0.000 0.487 623 S N 0.756 116.552 115.700 0.161 0.000 2.607 623 S HA 0.463 4.933 4.470 0.000 0.000 0.273 623 S C 0.854 175.594 174.600 0.234 0.000 1.148 623 S CA -0.360 57.938 58.200 0.164 0.000 0.833 623 S CB 1.132 64.422 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 0.212 4.562 4.350 0.000 0.000 0.257 624 T C 0.818 175.679 174.700 0.270 0.000 1.147 624 T CA 0.843 63.030 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 0.717 121.095 120.200 0.297 0.000 2.152 625 E HA 0.449 4.799 4.350 0.000 0.000 0.195 625 E C 0.964 177.625 176.600 0.101 0.000 0.934 625 E CA 0.091 56.637 56.400 0.244 0.000 0.869 625 E CB 0.502 30.305 29.700 0.171 0.000 0.842 625 E HN 0.550 nan 8.360 nan 0.000 0.472 626 G N 0.632 109.406 108.800 -0.044 0.000 2.596 626 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 626 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 626 G C -1.401 173.290 174.900 -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 4.885 4.340 0.000 0.000 0.271 627 L C -0.209 176.573 176.870 -0.146 0.000 1.148 627 L CA -0.777 53.888 54.840 -0.291 0.000 0.825 627 L CB 1.382 43.144 42.059 -0.496 0.000 1.117 627 L HN 0.415 nan 8.230 nan 0.000 0.456 628 L N 4.098 125.326 121.223 0.008 0.000 2.316 628 L HA 0.567 4.907 4.340 0.000 0.000 0.280 628 L C -0.928 175.955 176.870 0.022 0.000 1.006 628 L CA -0.051 54.852 54.840 0.105 0.000 0.836 628 L CB 1.143 43.284 42.059 0.137 0.000 1.221 628 L HN 0.331 nan 8.230 nan 0.000 0.418 629 L N 3.729 124.953 121.223 0.001 0.000 2.256 629 L HA 0.575 4.915 4.340 0.000 0.000 0.261 629 L C 0.221 177.087 176.870 -0.006 0.000 1.022 629 L CA -0.422 54.412 54.840 -0.010 0.000 0.828 629 L CB 1.562 43.595 42.059 -0.043 0.000 1.374 629 L HN 0.568 nan 8.230 nan 0.000 0.436 630 N N 0.113 118.805 118.700 -0.013 0.000 2.610 630 N HA 0.388 5.128 4.740 0.000 0.000 0.309 630 N C -0.647 174.840 175.510 -0.038 0.000 1.536 630 N CA -0.169 52.873 53.050 -0.014 0.000 0.954 630 N CB -0.152 38.333 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 4.052 4.170 0.000 0.000 0.296 631 I C 0.773 176.844 176.117 -0.075 0.000 1.220 631 I CA 0.178 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 5.502 125.863 120.400 -0.065 0.000 2.425 632 D HA -0.003 4.637 4.640 0.000 0.000 0.247 632 D C 0.980 177.292 176.300 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 41.729 40.800 0.024 0.000 1.179 632 D HN 0.265 nan 8.370 nan 0.000 0.456 633 K N 3.034 123.453 120.400 0.031 0.000 1.991 633 K HA -0.157 4.163 4.320 0.000 0.000 0.212 633 K C 1.366 177.996 176.600 0.050 0.000 1.049 633 K CA 1.479 57.786 56.287 0.033 0.000 0.932 633 K CB -0.534 31.983 32.500 0.028 0.000 0.717 633 K HN 0.533 nan 8.250 nan 0.000 0.441 634 D N 0.692 121.144 120.400 0.085 0.000 2.203 634 D HA -0.155 4.485 4.640 0.000 0.000 0.199 634 D C 1.808 178.234 176.300 0.210 0.000 0.997 634 D CA 0.891 54.969 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 0.555 121.263 120.570 0.229 0.000 2.260 635 I HA -0.089 4.081 4.170 0.000 0.000 0.237 635 I C 2.429 178.636 176.117 0.151 0.000 1.075 635 I CA 0.741 62.202 61.300 0.268 0.000 1.376 635 I CB -1.190 36.919 38.000 0.181 0.000 1.107 635 I HN 0.096 nan 8.210 nan 0.000 0.420 636 R N 1.945 122.500 120.500 0.092 0.000 2.198 636 R HA -0.274 4.066 4.340 0.000 0.000 0.258 636 R C 1.945 178.266 176.300 0.035 0.000 1.173 636 R CA 2.250 58.392 56.100 0.070 0.000 0.991 636 R CB -0.834 29.492 30.300 0.044 0.000 0.879 636 R HN 0.291 nan 8.270 nan 0.000 0.460 637 K N 1.634 122.040 120.400 0.010 0.000 2.442 637 K HA -0.035 4.285 4.320 0.000 0.000 0.198 637 K C 1.606 178.174 176.600 -0.053 0.000 1.042 637 K CA 1.161 57.426 56.287 -0.036 0.000 0.958 637 K CB -0.014 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 -1.246 119.314 120.570 -0.017 0.000 3.914 638 I HA 0.239 4.409 4.170 0.000 0.000 0.333 638 I C -0.837 175.280 176.117 -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 4.703 4.340 0.000 0.000 0.283 639 L C 1.299 178.111 176.870 -0.096 0.000 1.013 639 L CA 0.169 54.977 54.840 -0.054 0.000 0.816 639 L CB 1.549 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 2.252 117.896 115.700 -0.092 0.000 2.362 640 S HA 0.278 4.748 4.470 0.000 0.000 0.221 640 S C 0.682 175.235 174.600 -0.077 0.000 1.032 640 S CA 0.878 59.051 58.200 -0.046 0.000 0.973 640 S CB 0.384 63.572 63.200 -0.020 0.000 0.849 640 S HN 0.915 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 0.518 4.478 3.960 0.000 0.000 0.305 641 G HA3 0.518 4.478 3.960 0.000 0.000 0.305 641 G C -2.249 172.407 174.900 -0.408 0.000 1.311 641 G CA -0.711 44.212 45.100 -0.294 0.000 0.813 641 G HN 0.187 nan 8.290 nan 0.000 0.480 642 Y N -0.687 119.668 120.300 0.091 0.000 2.462 642 Y HA 0.665 5.215 4.550 0.000 0.000 0.346 642 Y C 0.228 176.186 175.900 0.097 0.000 0.976 642 Y CA -1.030 57.125 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 3.790 124.533 120.570 0.287 0.000 2.307 643 I HA 0.321 4.491 4.170 0.000 0.000 0.289 643 I C -0.783 175.395 176.117 0.102 0.000 1.021 643 I CA -0.866 60.552 61.300 0.196 0.000 1.224 643 I CB 0.855 39.013 38.000 0.263 0.000 1.376 643 I HN 0.238 nan 8.210 nan 0.000 0.470 644 V N 6.998 126.975 119.914 0.106 0.000 2.432 644 V HA 0.283 4.403 4.120 0.000 0.000 0.271 644 V C 0.266 176.354 176.094 -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 5.370 125.507 120.200 -0.104 0.000 2.442 645 E HA 0.811 5.161 4.350 0.000 0.000 0.261 645 E C -1.342 175.201 176.600 -0.096 0.000 0.935 645 E CA -1.088 55.268 56.400 -0.075 0.000 0.856 645 E CB 2.446 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 0.643 121.175 120.570 -0.062 0.000 2.571 646 I HA 0.216 4.386 4.170 0.000 0.000 0.286 646 I C -1.182 174.876 176.117 -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 40.144 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 0.000 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 -0.123 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 2.675 122.859 120.400 -0.361 0.000 2.368 648 D HA -0.067 4.573 4.640 0.000 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 41.956 40.800 -0.408 0.000 1.187 648 D HN 0.635 nan 8.370 nan 0.000 0.435 649 T N -0.177 114.309 114.554 -0.113 0.000 2.996 649 T HA -0.191 4.159 4.350 0.000 0.000 0.271 649 T C 1.358 176.054 174.700 -0.006 0.000 1.126 649 T CA 1.414 63.529 62.100 0.025 0.000 1.103 649 T CB 0.047 68.981 68.868 0.110 0.000 0.870 649 T HN 0.590 nan 8.240 nan 0.000 0.528 650 E N 1.336 121.511 120.200 -0.042 0.000 2.110 650 E HA 0.299 4.649 4.350 0.000 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 0.080 4.040 3.960 0.000 0.000 0.228 651 G HA3 0.080 4.040 3.960 0.000 0.000 0.228 651 G C -0.589 174.283 174.900 -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 0.388 121.564 121.223 -0.078 0.000 2.379 652 L HA 0.580 4.920 4.340 0.000 0.000 0.269 652 L C 0.338 177.176 176.870 -0.054 0.000 1.084 652 L CA -0.810 53.986 54.840 -0.074 0.000 0.802 652 L CB 1.320 43.311 42.059 -0.114 0.000 1.175 652 L HN -0.127 nan 8.230 nan 0.000 0.448 653 K N 2.452 122.837 120.400 -0.025 0.000 3.082 653 K HA 0.259 4.579 4.320 0.000 0.000 0.203 653 K C -0.672 175.933 176.600 0.008 0.000 1.177 653 K CA -0.142 56.150 56.287 0.009 0.000 1.041 653 K CB 0.482 33.001 32.500 0.032 0.000 1.312 653 K HN 0.539 nan 8.250 nan 0.000 0.526 654 E N 1.049 121.239 120.200 -0.018 0.000 2.257 654 E HA 0.149 4.499 4.350 0.000 0.000 0.278 654 E C -0.317 176.287 176.600 0.006 0.000 1.049 654 E CA -0.200 56.196 56.400 -0.008 0.000 0.876 654 E CB 1.205 30.892 29.700 -0.021 0.000 1.035 654 E HN -0.072 nan 8.360 nan 0.000 0.419 655 V N 5.171 125.097 119.914 0.021 0.000 2.513 655 V HA 0.153 4.273 4.120 0.000 0.000 0.299 655 V C 1.013 177.121 176.094 0.023 0.000 1.035 655 V CA -0.682 61.635 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 0.000 0.000 0.214 656 I C 1.334 177.461 176.117 0.016 0.000 1.055 656 I CA 0.799 62.124 61.300 0.043 0.000 1.386 656 I CB -0.782 37.266 38.000 0.080 0.000 1.217 656 I HN 0.839 nan 8.210 nan 0.000 0.405 657 N N 2.849 121.556 118.700 0.010 0.000 2.410 657 N HA -0.110 4.630 4.740 0.000 0.000 0.281 657 N C -0.127 175.317 175.510 -0.109 0.000 1.241 657 N CA 0.259 53.229 53.050 -0.132 0.000 0.998 657 N CB 0.281 38.630 38.487 -0.231 0.000 1.376 657 N HN 0.394 nan 8.380 nan 0.000 0.490 658 D N 1.440 121.784 120.400 -0.093 0.000 2.339 658 D HA 0.044 4.684 4.640 0.000 0.000 0.217 658 D C -0.146 176.109 176.300 -0.076 0.000 1.050 658 D CA -0.006 53.963 54.000 -0.051 0.000 0.856 658 D CB 0.444 41.230 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 0.000 0.000 0.302 659 R C 0.770 176.933 176.300 -0.227 0.000 1.002 659 R CA -0.601 55.366 56.100 -0.221 0.000 0.929 659 R CB 0.670 30.771 30.300 -0.332 0.000 1.073 659 R HN 0.198 nan 8.270 nan 0.000 0.464 660 Y N 1.360 121.623 120.300 -0.062 0.000 2.219 660 Y HA -0.268 4.282 4.550 0.000 0.000 0.283 660 Y C 0.879 176.736 175.900 -0.071 0.000 1.191 660 Y CA 1.834 59.919 58.100 -0.025 0.000 1.199 660 Y CB -0.545 37.924 38.460 0.015 0.000 0.972 660 Y HN 0.618 nan 8.280 nan 0.000 0.527 661 D N -0.494 119.561 120.400 -0.576 0.000 2.328 661 D HA 0.022 4.662 4.640 0.000 0.000 0.226 661 D C 0.832 176.921 176.300 -0.351 0.000 1.066 661 D CA 0.411 54.155 54.000 -0.428 0.000 0.861 661 D CB -0.530 39.938 40.800 -0.552 0.000 0.912 661 D HN 0.515 nan 8.370 nan 0.000 0.521 662 M N 0.236 119.580 119.600 -0.427 0.000 2.673 662 M HA 0.284 4.764 4.480 0.000 0.000 0.334 662 M C 0.632 176.719 176.300 -0.355 0.000 1.211 662 M CA -0.088 54.730 55.300 -0.802 0.000 0.962 662 M CB 0.578 32.509 32.600 -1.116 0.000 1.343 662 M HN 0.045 nan 8.290 nan 0.000 0.511 663 L N -0.442 120.726 121.223 -0.090 0.000 2.446 663 L HA 0.069 4.409 4.340 0.000 0.000 0.219 663 L C 1.376 178.313 176.870 0.111 0.000 1.116 663 L CA 0.132 54.998 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 4.729 4.740 0.000 0.000 0.285 664 N C 0.480 176.080 175.510 0.151 0.000 1.233 664 N CA 0.358 53.485 53.050 0.128 0.000 1.036 664 N CB 0.493 39.038 38.487 0.097 0.000 1.423 664 N HN 0.459 nan 8.380 nan 0.000 0.495 665 I N -0.389 120.235 120.570 0.091 0.000 3.990 665 I HA 0.170 4.340 4.170 0.000 0.000 0.275 665 I C 0.388 176.486 176.117 -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 37.415 38.000 0.073 0.000 1.588 665 I HN 0.191 nan 8.210 nan 0.000 0.441 666 S N 3.068 118.804 115.700 0.061 0.000 2.737 666 S HA 0.192 4.662 4.470 0.000 0.000 0.315 666 S C 0.220 174.834 174.600 0.023 0.000 1.236 666 S CA -0.339 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 2.366 118.066 115.700 0.000 0.000 2.623 667 S HA 0.825 5.295 4.470 0.000 0.000 0.287 667 S C -0.557 174.092 174.600 0.081 0.000 1.123 667 S CA -0.859 57.371 58.200 0.050 0.000 1.016 667 S CB 0.661 63.929 63.200 0.114 0.000 1.233 667 S HN 0.961 nan 8.310 nan 0.000 0.512 668 L N 1.417 122.694 121.223 0.091 0.000 2.849 668 L HA 0.369 4.709 4.340 0.000 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 0.930 43.013 42.059 0.040 0.000 1.408 668 L HN 0.522 nan 8.230 nan 0.000 0.463 669 R N 2.071 122.594 120.500 0.038 0.000 2.641 669 R HA 0.248 4.588 4.340 0.000 0.000 0.269 669 R C 0.650 176.945 176.300 -0.009 0.000 1.074 669 R CA 0.067 56.164 56.100 -0.006 0.000 1.133 669 R CB 0.574 30.851 30.300 -0.039 0.000 1.029 669 R HN 0.685 nan 8.270 nan 0.000 0.488 670 Q N 0.704 120.492 119.800 -0.020 0.000 2.541 670 Q HA -0.116 4.224 4.340 0.000 0.000 0.215 670 Q C 0.098 176.087 176.000 -0.019 0.000 0.977 670 Q CA 1.611 57.402 55.803 -0.019 0.000 0.934 670 Q CB -0.141 28.583 28.738 -0.025 0.000 0.988 670 Q HN 0.694 nan 8.270 nan 0.000 0.521 671 D N -1.337 119.051 120.400 -0.020 0.000 2.339 671 D HA 0.169 4.809 4.640 0.000 0.000 0.217 671 D C 1.103 177.396 176.300 -0.011 0.000 1.050 671 D CA 0.430 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 -0.085 108.712 108.800 -0.006 0.000 2.141 672 G HA2 -0.269 3.691 3.960 0.000 0.000 0.231 672 G HA3 -0.269 3.691 3.960 0.000 0.000 0.231 672 G C -0.094 174.809 174.900 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 4.825 4.320 0.000 0.000 0.262 673 K C -0.187 176.440 176.600 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 34.022 32.500 0.011 0.000 1.102 673 K HN 0.072 nan 8.250 nan 0.000 0.436 674 T N 3.285 117.865 114.554 0.043 0.000 2.769 674 T HA 0.062 4.412 4.350 0.000 0.000 0.293 674 T C -0.616 174.145 174.700 0.101 0.000 0.931 674 T CA 0.052 62.191 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 5.892 125.809 119.950 -0.054 0.000 2.361 675 F HA 0.537 5.064 4.527 0.000 0.000 0.364 675 F C -0.372 175.355 175.800 -0.121 0.000 1.120 675 F CA -1.874 56.069 58.000 -0.095 0.000 1.102 675 F CB 0.047 38.995 39.000 -0.085 0.000 1.183 675 F HN 0.424 nan 8.300 nan 0.000 0.476 676 I N 4.340 124.484 120.570 -0.710 0.000 2.713 676 I HA 0.285 4.455 4.170 0.000 0.000 0.300 676 I C -0.813 174.521 176.117 -1.306 0.000 1.009 676 I CA -0.502 60.326 61.300 -0.786 0.000 1.305 676 I CB 1.496 39.110 38.000 -0.643 0.000 1.430 676 I HN 0.511 nan 8.210 nan 0.000 0.546 677 D N 2.229 122.043 120.400 -0.976 0.000 2.970 677 D HA 0.339 4.979 4.640 0.000 0.000 0.230 677 D C -0.200 175.751 176.300 -0.581 0.000 1.276 677 D CA -0.425 53.052 54.000 -0.872 0.000 0.910 677 D CB 1.104 41.554 40.800 -0.583 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 4.740 4.527 0.000 0.000 0.294 678 F C 2.149 177.940 175.800 -0.015 0.000 1.103 678 F CA 0.160 58.134 58.000 -0.044 0.000 1.442 678 F CB -0.224 38.757 39.000 -0.032 0.000 1.097 678 F HN 0.278 nan 8.300 nan 0.000 0.547 679 K N 0.895 121.355 120.400 0.100 0.000 2.152 679 K HA -0.213 4.107 4.320 0.000 0.000 0.206 679 K C 1.950 178.534 176.600 -0.027 0.000 1.048 679 K CA 1.220 57.540 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 0.000 0.000 0.201 680 K C -0.191 176.115 176.600 -0.489 0.000 1.046 680 K CA 1.144 57.229 56.287 -0.336 0.000 0.940 680 K CB 0.148 32.370 32.500 -0.463 0.000 0.748 680 K HN 0.107 nan 8.250 nan 0.000 0.465 681 Y N -0.477 119.834 120.300 0.018 0.000 2.558 681 Y HA 0.244 4.794 4.550 0.000 0.000 0.316 681 Y C -0.859 175.062 175.900 0.035 0.000 0.967 681 Y CA -1.118 56.994 58.100 0.020 0.000 1.126 681 Y CB 0.577 39.047 38.460 0.017 0.000 1.155 681 Y HN 0.002 nan 8.280 nan 0.000 0.628 682 N N 0.984 119.772 118.700 0.147 0.000 2.861 682 N HA 0.069 4.809 4.740 0.000 0.000 0.203 682 N C -1.159 174.389 175.510 0.064 0.000 1.339 682 N CA 0.061 53.174 53.050 0.106 0.000 1.208 682 N CB 0.094 38.652 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 0.000 0.000 0.233 683 D C -0.262 176.050 176.300 0.021 0.000 1.149 683 D CA 1.295 55.312 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 0.000 0.000 0.305 684 K C 0.431 177.047 176.600 0.026 0.000 1.225 684 K CA 0.938 57.231 56.287 0.010 0.000 0.904 684 K CB -0.979 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 4.777 4.340 0.000 0.000 0.278 685 L C -1.650 175.266 176.870 0.077 0.000 1.023 685 L CA -2.452 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 -0.003 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 -0.348 62.824 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 -0.522 120.767 121.223 0.110 0.000 2.503 687 L HA -0.055 4.285 4.340 0.000 0.000 0.287 687 L C 0.678 177.629 176.870 0.135 0.000 1.252 687 L CA 0.374 55.252 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 2.944 123.237 120.300 -0.011 0.000 2.447 688 Y HA 0.473 5.023 4.550 0.000 0.000 0.325 688 Y C -0.408 175.489 175.900 -0.006 0.000 0.976 688 Y CA -1.018 57.082 58.100 0.000 0.000 1.280 688 Y CB 0.578 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 5.546 125.921 120.570 -0.325 0.000 2.377 689 I HA 0.142 4.312 4.170 0.000 0.000 0.282 689 I C 1.131 176.911 176.117 -0.562 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 4.156 119.380 115.700 -0.793 0.000 2.423 690 S HA -0.051 4.419 4.470 0.000 0.000 0.231 690 S C 0.898 175.241 174.600 -0.428 0.000 1.014 690 S CA 1.113 58.972 58.200 -0.569 0.000 0.965 690 S CB -0.004 62.939 63.200 -0.427 0.000 0.785 690 S HN 0.695 nan 8.310 nan 0.000 0.495 691 N N 0.607 118.899 118.700 -0.680 0.000 2.581 691 N HA 0.268 5.008 4.740 0.000 0.000 0.279 691 N C -3.118 171.978 175.510 -0.690 0.000 1.124 691 N CA -1.586 51.063 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 0.057 nan 8.380 nan 0.000 0.533 692 P HA 0.161 nan 4.420 nan 0.000 0.246 692 P C -0.739 176.560 177.300 -0.002 0.000 1.675 692 P CA 0.213 63.221 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 -1.877 116.773 118.700 -0.083 0.000 2.081 693 N HA 0.121 4.861 4.740 0.000 0.000 0.230 693 N C 0.304 175.946 175.510 0.219 0.000 1.351 693 N CA -0.291 52.830 53.050 0.118 0.000 0.840 693 N CB 0.127 38.642 38.487 0.048 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 4.876 4.550 0.000 0.000 0.436 694 Y C 0.384 176.267 175.900 -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 39.030 38.460 -0.046 0.000 1.785 694 Y HN -0.380 nan 8.280 nan 0.000 0.640 695 K N 0.755 121.239 120.400 0.141 0.000 2.705 695 K HA 0.257 4.577 4.320 0.000 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 1.792 34.291 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 0.000 0.000 0.250 696 V C 0.131 176.198 176.094 -0.045 0.000 1.069 696 V CA -0.053 62.211 62.300 -0.061 0.000 1.130 696 V CB -0.760 31.009 31.823 -0.089 0.000 1.165 696 V HN 0.601 nan 8.190 nan 0.000 0.483 697 N N 4.203 122.819 118.700 -0.140 0.000 2.415 697 N HA 0.239 4.979 4.740 0.000 0.000 0.246 697 N C -0.536 174.673 175.510 -0.503 0.000 1.078 697 N CA -0.107 52.767 53.050 -0.293 0.000 0.942 697 N CB 1.912 40.190 38.487 -0.347 0.000 1.140 697 N HN 0.363 nan 8.380 nan 0.000 0.501 698 V N 4.587 124.330 119.914 -0.286 0.000 2.311 698 V HA 0.282 4.402 4.120 0.000 0.000 0.275 698 V C -0.408 175.587 176.094 -0.165 0.000 1.022 698 V CA -0.663 61.516 62.300 -0.201 0.000 0.830 698 V CB -0.280 31.536 31.823 -0.013 0.000 1.012 698 V HN 0.408 nan 8.190 nan 0.000 0.452 699 Y N 2.489 122.864 120.300 0.126 0.000 2.408 699 Y HA 0.792 5.342 4.550 0.000 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 0.984 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 0.780 5.100 4.320 0.000 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 1.099 20.306 19.000 0.346 0.000 1.258 700 A HN 0.458 nan 8.150 nan 0.000 0.429 701 V N 2.571 122.513 119.914 0.047 0.000 2.376 701 V HA 0.425 4.545 4.120 0.000 0.000 0.287 701 V C 0.606 176.685 176.094 -0.025 0.000 1.015 701 V CA -0.252 62.057 62.300 0.015 0.000 0.834 701 V CB 1.261 33.100 31.823 0.028 0.000 1.001 701 V HN 1.108 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 4.555 4.350 0.000 0.000 0.307 702 T C 1.142 175.819 174.700 -0.038 0.000 1.065 702 T CA -0.276 61.809 62.100 -0.026 0.000 1.105 702 T CB 1.056 69.903 68.868 -0.035 0.000 0.979 702 T HN 0.600 nan 8.240 nan 0.000 0.544 703 K N 1.109 121.483 120.400 -0.043 0.000 2.020 703 K HA -0.217 4.103 4.320 0.000 0.000 0.212 703 K C 2.484 179.052 176.600 -0.052 0.000 1.050 703 K CA 2.161 58.413 56.287 -0.057 0.000 0.929 703 K CB -0.306 32.163 32.500 -0.051 0.000 0.714 703 K HN 0.948 nan 8.250 nan 0.000 0.443 704 E N 0.755 120.938 120.200 -0.029 0.000 2.187 704 E HA -0.258 4.092 4.350 0.000 0.000 0.199 704 E C 1.489 178.077 176.600 -0.019 0.000 1.004 704 E CA 1.485 57.879 56.400 -0.010 0.000 0.813 704 E CB -0.206 29.509 29.700 0.025 0.000 0.736 704 E HN 0.291 nan 8.360 nan 0.000 0.468 705 N N 0.502 119.185 118.700 -0.027 0.000 2.349 705 N HA -0.052 4.688 4.740 0.000 0.000 0.180 705 N C 0.748 176.234 175.510 -0.041 0.000 1.024 705 N CA 0.974 54.008 53.050 -0.028 0.000 0.869 705 N CB -0.451 38.023 38.487 -0.021 0.000 1.022 705 N HN 0.149 nan 8.380 nan 0.000 0.433 706 T N 2.229 116.754 114.554 -0.048 0.000 2.902 706 T HA 0.043 4.393 4.350 0.000 0.000 0.317 706 T C 0.487 175.126 174.700 -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 2.542 123.066 120.570 -0.076 0.000 2.707 707 I HA 0.558 4.728 4.170 0.000 0.000 0.309 707 I C 0.480 176.482 176.117 -0.192 0.000 1.001 707 I CA -1.153 60.060 61.300 -0.146 0.000 1.129 707 I CB 1.662 39.579 38.000 -0.138 0.000 1.308 707 I HN 0.565 nan 8.210 nan 0.000 0.466 708 I N -0.528 119.851 120.570 -0.319 0.000 4.526 708 I HA 0.474 4.644 4.170 0.000 0.000 0.330 708 I C -0.332 175.399 176.117 -0.644 0.000 1.323 708 I CA -0.149 60.977 61.300 -0.290 0.000 1.218 708 I CB -0.755 37.119 38.000 -0.209 0.000 1.233 708 I HN 0.604 nan 8.210 nan 0.000 0.430 709 N N 0.580 118.813 118.700 -0.778 0.000 2.329 709 N HA 0.625 5.365 4.740 0.000 0.000 0.282 709 N C -2.809 172.354 175.510 -0.579 0.000 1.198 709 N CA -1.261 51.365 53.050 -0.708 0.000 0.790 709 N CB 1.620 39.897 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 -0.394 176.861 177.300 -0.075 0.000 1.227 710 P CA 0.043 63.121 63.100 -0.037 0.000 0.788 710 P CB 0.481 32.228 31.700 0.079 0.000 0.926 711 S N 0.720 116.402 115.700 -0.030 0.000 2.641 711 S HA 0.015 4.485 4.470 0.000 0.000 0.261 711 S C 1.408 175.991 174.600 -0.027 0.000 1.257 711 S CA -0.578 57.600 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 1.329 121.514 120.200 -0.026 0.000 2.279 712 E HA -0.231 4.119 4.350 0.000 0.000 0.205 712 E C 1.069 177.663 176.600 -0.011 0.000 1.028 712 E CA 1.835 58.223 56.400 -0.020 0.000 0.830 712 E CB -0.582 29.108 29.700 -0.017 0.000 0.736 712 E HN 0.674 nan 8.360 nan 0.000 0.478 713 N N -0.873 117.824 118.700 -0.005 0.000 1.746 713 N HA 0.157 4.897 4.740 0.000 0.000 0.227 713 N C 1.169 176.684 175.510 0.009 0.000 1.154 713 N CA 0.604 53.655 53.050 0.003 0.000 1.033 713 N CB -0.512 37.977 38.487 0.004 0.000 1.387 713 N HN -0.011 nan 8.380 nan 0.000 0.443 714 G N -1.546 107.264 108.800 0.016 0.000 5.021 714 G HA2 0.143 4.103 3.960 0.000 0.000 0.254 714 G HA3 0.143 4.103 3.960 0.000 0.000 0.254 714 G C -1.183 173.740 174.900 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 0.124 4.764 4.640 0.000 0.000 0.253 715 D C 1.697 178.054 176.300 0.095 0.000 1.294 715 D CA 0.375 54.403 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 -1.780 112.828 114.554 0.090 0.000 3.272 716 T HA 0.081 4.431 4.350 0.000 0.000 0.250 716 T C 0.839 175.578 174.700 0.064 0.000 1.082 716 T CA -0.611 61.562 62.100 0.122 0.000 0.968 716 T CB -0.162 68.698 68.868 -0.013 0.000 1.015 716 T HN 0.159 nan 8.240 nan 0.000 0.563 717 S N 0.840 116.580 115.700 0.068 0.000 2.707 717 S HA 0.411 4.881 4.470 0.000 0.000 0.276 717 S C 1.035 175.675 174.600 0.067 0.000 1.179 717 S CA -0.157 58.068 58.200 0.040 0.000 0.992 717 S CB 1.140 64.356 63.200 0.026 0.000 1.030 717 S HN 0.410 nan 8.310 nan 0.000 0.554 718 T N -1.795 112.789 114.554 0.049 0.000 3.278 718 T HA 0.161 4.511 4.350 0.000 0.000 0.251 718 T C 1.020 175.747 174.700 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 2.786 121.506 118.700 0.034 0.000 2.004 719 N HA -0.023 4.717 4.740 0.000 0.000 0.196 719 N C 1.370 176.885 175.510 0.009 0.000 1.064 719 N CA 1.691 54.752 53.050 0.019 0.000 0.855 719 N CB -0.848 37.648 38.487 0.016 0.000 1.056 719 N HN 0.502 nan 8.380 nan 0.000 0.423 720 G N 0.345 109.150 108.800 0.008 0.000 2.916 720 G HA2 0.451 4.411 3.960 0.000 0.000 0.280 720 G HA3 0.451 4.411 3.960 0.000 0.000 0.280 720 G C -0.570 174.328 174.900 -0.004 0.000 0.758 720 G CA -0.163 44.935 45.100 -0.003 0.000 1.993 720 G HN 0.339 nan 8.290 nan 0.000 0.564 721 I N -0.266 120.300 120.570 -0.008 0.000 3.095 721 I HA 0.407 4.577 4.170 0.000 0.000 0.310 721 I C -0.312 175.788 176.117 -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 4.350 124.732 120.400 -0.030 0.000 2.602 722 K HA 0.239 4.559 4.320 0.000 0.000 0.201 722 K C -0.412 176.157 176.600 -0.052 0.000 1.070 722 K CA -0.621 55.638 56.287 -0.047 0.000 1.026 722 K CB 0.376 32.856 32.500 -0.034 0.000 1.534 722 K HN 0.455 nan 8.250 nan 0.000 0.560 723 K N 2.258 122.609 120.400 -0.081 0.000 2.117 723 K HA 0.348 4.668 4.320 0.000 0.000 0.240 723 K C -0.298 176.237 176.600 -0.109 0.000 1.031 723 K CA -0.372 55.878 56.287 -0.062 0.000 0.909 723 K CB 0.857 33.336 32.500 -0.035 0.000 1.097 723 K HN 0.287 nan 8.250 nan 0.000 0.492 724 I N 0.990 121.545 120.570 -0.025 0.000 2.533 724 I HA 0.222 4.392 4.170 0.000 0.000 0.290 724 I C -0.263 175.914 176.117 0.100 0.000 1.056 724 I CA -1.187 60.100 61.300 -0.022 0.000 1.057 724 I CB 2.149 40.140 38.000 -0.015 0.000 1.240 724 I HN 0.506 nan 8.210 nan 0.000 0.423 725 L N 6.111 127.394 121.223 0.100 0.000 2.562 725 L HA 0.086 4.426 4.340 0.000 0.000 0.271 725 L C 0.119 177.065 176.870 0.128 0.000 1.167 725 L CA 0.578 55.579 54.840 0.269 0.000 0.917 725 L CB 0.444 42.609 42.059 0.176 0.000 1.187 725 L HN 0.633 nan 8.230 nan 0.000 0.482 726 I N 5.487 126.135 120.570 0.131 0.000 4.244 726 I HA 0.281 4.451 4.170 0.000 0.000 0.318 726 I C -0.150 176.069 176.117 0.171 0.000 1.282 726 I CA 0.365 61.676 61.300 0.018 0.000 1.276 726 I CB 0.346 38.241 38.000 -0.175 0.000 1.183 726 I HN 0.429 nan 8.210 nan 0.000 0.431 727 F N -0.649 119.274 119.950 -0.045 0.000 2.643 727 F HA 0.669 5.196 4.527 0.000 0.000 0.314 727 F C -0.073 175.693 175.800 -0.056 0.000 1.096 727 F CA -0.964 57.007 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 3.490 118.911 115.700 -0.464 0.000 2.927 728 S HA 0.251 4.721 4.470 0.000 0.000 0.136 728 S C -1.660 172.706 174.600 -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 -0.457 0.000 2.139 729 K HA 0.582 4.902 4.320 0.000 0.000 0.243 729 K C 0.099 176.577 176.600 -0.202 0.000 0.983 729 K CA -0.846 55.225 56.287 -0.360 0.000 0.890 729 K CB 0.658 32.942 32.500 -0.361 0.000 1.090 729 K HN 0.300 nan 8.250 nan 0.000 0.445 730 K N 0.063 120.302 120.400 -0.268 0.000 2.102 730 K HA 0.187 4.507 4.320 0.000 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 0.480 32.693 32.500 -0.477 0.000 1.062 730 K HN 0.812 nan 8.250 nan 0.000 0.485 731 G N 0.577 109.352 108.800 -0.043 0.000 2.432 731 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 731 G HA3 -0.258 3.702 3.960 0.000 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 0.000 0.000 0.279 732 Y C 1.541 177.431 175.900 -0.016 0.000 1.157 732 Y CA -0.229 57.850 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 0.769 120.700 120.200 -0.449 0.000 2.349 733 E HA 0.283 4.633 4.350 0.000 0.000 0.201 733 E C 0.361 176.890 176.600 -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 -1.610 118.932 120.570 -0.046 0.000 3.357 734 I HA 0.325 4.495 4.170 0.000 0.000 0.267 734 I C 0.870 177.009 176.117 0.036 0.000 1.061 734 I CA -0.210 61.106 61.300 0.026 0.000 1.727 734 I CB 1.134 39.159 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 3.960 3.960 0.000 0.000 0.244 735 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 735 G CA 0.000 45.121 45.100 0.035 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925