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_G 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 3.313 123.221 119.914 -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 -0.803 61.489 62.300 -0.014 0.000 1.149 175 V CB -0.117 31.692 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 -0.720 176.571 177.300 -0.016 0.000 1.199 176 P CA 0.320 63.416 63.100 -0.008 0.000 0.763 176 P CB 0.212 31.911 31.700 -0.001 0.000 0.790 177 D N 1.706 122.098 120.400 -0.013 0.000 2.362 177 D HA 0.102 4.742 4.640 0.000 0.000 0.232 177 D C 0.746 177.046 176.300 0.000 0.000 1.329 177 D CA -0.437 53.552 54.000 -0.019 0.000 0.944 177 D CB 0.668 41.441 40.800 -0.045 0.000 1.471 177 D HN 0.011 nan 8.370 nan 0.000 0.533 178 R N 1.383 121.889 120.500 0.010 0.000 2.062 178 R HA -0.036 4.304 4.340 0.000 0.000 0.231 178 R C 1.349 177.673 176.300 0.041 0.000 1.136 178 R CA 1.871 57.985 56.100 0.022 0.000 0.948 178 R CB -0.333 29.980 30.300 0.022 0.000 0.845 178 R HN 0.457 nan 8.270 nan 0.000 0.430 179 D N 0.145 120.572 120.400 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 1.557 55.607 54.000 0.084 0.000 0.863 179 D CB -0.419 40.409 40.800 0.046 0.000 0.928 179 D HN 0.316 nan 8.370 nan 0.000 0.458 180 N N -0.606 118.136 118.700 0.071 0.000 2.800 180 N HA -0.236 4.504 4.740 0.000 0.000 0.250 180 N C -0.011 175.559 175.510 0.101 0.000 1.078 180 N CA 1.368 54.468 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 0.600 nan 8.380 nan 0.000 0.565 181 D N -1.870 118.531 120.400 0.000 0.000 2.234 181 D HA 0.198 4.838 4.640 0.000 0.000 0.205 181 D C 1.647 177.833 176.300 -0.190 0.000 0.962 181 D CA 1.332 55.241 54.000 -0.152 0.000 0.855 181 D CB -0.445 40.149 40.800 -0.343 0.000 0.951 181 D HN 0.649 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 -0.107 174.445 174.900 -0.581 0.000 1.008 182 G CA -0.127 44.666 45.100 -0.511 0.000 0.677 182 G HN 0.323 nan 8.290 nan 0.000 0.498 183 I N 1.752 122.091 120.570 -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 2.034 39.753 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 0.451 63.498 63.100 -0.088 0.000 0.767 184 P CB 0.358 32.018 31.700 -0.067 0.000 0.736 185 D N 2.688 123.073 120.400 -0.024 0.000 2.984 185 D HA -0.310 4.330 4.640 0.000 0.000 0.266 185 D C 1.962 178.281 176.300 0.032 0.000 1.083 185 D CA 2.602 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 1.372 117.092 115.700 0.034 0.000 2.422 186 S HA -0.287 4.183 4.470 0.000 0.000 0.248 186 S C 2.395 177.051 174.600 0.092 0.000 1.069 186 S CA 2.083 60.316 58.200 0.055 0.000 1.214 186 S CB -1.212 62.016 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 0.092 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 2.413 57.355 54.840 0.170 0.000 0.785 187 L CB -0.708 41.373 42.059 0.038 0.000 0.895 187 L HN 0.541 nan 8.230 nan 0.000 0.439 188 E N -0.675 119.678 120.200 0.254 0.000 2.338 188 E HA -0.138 4.212 4.350 0.000 0.000 0.197 188 E C 1.877 178.605 176.600 0.214 0.000 1.007 188 E CA 0.769 57.402 56.400 0.389 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 0.221 120.215 119.914 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 -0.081 31.776 31.823 0.056 0.000 0.748 189 V HN 0.128 nan 8.190 nan 0.000 0.474 190 E N 0.759 121.007 120.200 0.081 0.000 2.502 190 E HA 0.378 4.728 4.350 0.000 0.000 0.194 190 E C 0.849 177.497 176.600 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 1.097 109.923 108.800 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 -0.488 44.560 45.100 -0.088 0.000 0.757 191 G HN 0.183 nan 8.290 nan 0.000 0.642 192 Y N -2.063 118.199 120.300 -0.064 0.000 2.871 192 Y HA 0.905 5.455 4.550 0.000 0.000 0.331 192 Y C -0.071 175.795 175.900 -0.057 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 -0.250 62.032 62.100 0.303 0.000 0.959 193 T CB 0.817 69.633 68.868 -0.087 0.000 1.888 193 T HN 1.137 nan 8.240 nan 0.000 0.480 194 V N 1.901 121.966 119.914 0.252 0.000 2.971 194 V HA 0.768 4.888 4.120 0.000 0.000 0.309 194 V C -0.767 175.436 176.094 0.182 0.000 1.130 194 V CA -0.633 61.796 62.300 0.215 0.000 0.964 194 V CB 2.057 34.002 31.823 0.204 0.000 1.029 194 V HN 1.086 nan 8.190 nan 0.000 0.427 195 D N 1.159 121.679 120.400 0.200 0.000 2.732 195 D HA 0.744 5.384 4.640 0.000 0.000 0.292 195 D C -1.327 175.078 176.300 0.174 0.000 1.135 195 D CA -0.262 53.848 54.000 0.185 0.000 1.071 195 D CB 2.532 43.465 40.800 0.222 0.000 1.457 195 D HN 0.574 nan 8.370 nan 0.000 0.547 196 V N 0.169 120.173 119.914 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 4.007 124.556 120.400 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 1.560 58.003 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 0.491 119.278 118.700 0.145 0.000 2.009 198 N HA -0.125 4.615 4.740 0.000 0.000 0.195 198 N C 0.793 176.334 175.510 0.052 0.000 1.076 198 N CA 1.458 54.559 53.050 0.085 0.000 0.863 198 N CB -0.072 38.461 38.487 0.077 0.000 1.062 198 N HN 0.258 nan 8.380 nan 0.000 0.425 199 K N 0.136 120.549 120.400 0.021 0.000 2.625 199 K HA 0.256 4.576 4.320 0.000 0.000 0.190 199 K C -0.521 176.051 176.600 -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 33.528 32.500 0.005 0.000 0.900 199 K HN 0.078 nan 8.250 nan 0.000 0.540 200 R N 0.657 121.093 120.500 -0.107 0.000 2.720 200 R HA 0.407 4.747 4.340 0.000 0.000 0.272 200 R C 0.082 176.194 176.300 -0.313 0.000 0.991 200 R CA -0.473 55.476 56.100 -0.252 0.000 1.010 200 R CB 0.517 30.559 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 -0.624 173.932 174.700 -0.239 0.000 0.972 201 T CA -0.492 61.503 62.100 -0.174 0.000 0.967 201 T CB 0.049 68.886 68.868 -0.052 0.000 0.926 201 T HN 0.179 nan 8.240 nan 0.000 0.459 202 F N 3.212 123.218 119.950 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 -1.820 56.235 58.000 0.092 0.000 1.044 202 F CB 1.712 40.766 39.000 0.090 0.000 1.135 202 F HN 0.485 nan 8.300 nan 0.000 0.461 203 L N 4.152 125.549 121.223 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 0.334 55.285 54.840 0.184 0.000 0.824 203 L CB 0.169 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 6.677 122.500 115.700 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 56.817 58.200 0.207 0.000 0.965 204 S CB 1.655 65.005 63.200 0.249 0.000 1.089 204 S HN 0.563 nan 8.310 nan 0.000 0.496 205 P HA 0.061 nan 4.420 nan 0.000 0.273 205 P C -0.376 177.179 177.300 0.425 0.000 1.250 205 P CA -0.538 62.741 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 1.618 122.993 121.300 0.125 0.000 2.158 206 W HA 0.211 4.871 4.660 0.000 0.000 0.339 206 W C -0.692 175.972 176.519 0.241 0.000 1.294 206 W CA -0.294 57.133 57.345 0.137 0.000 1.231 206 W CB 0.533 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 5.447 125.874 120.570 -0.240 0.000 2.649 207 I HA -0.055 4.115 4.170 0.000 0.000 0.275 207 I C 1.036 176.658 176.117 -0.824 0.000 1.180 207 I CA -0.430 60.616 61.300 -0.424 0.000 1.049 207 I CB 0.698 38.450 38.000 -0.413 0.000 1.234 207 I HN 0.455 nan 8.210 nan 0.000 0.506 208 S N 3.174 118.386 115.700 -0.814 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 1.660 59.513 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 1.728 120.229 118.700 -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 54.088 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 -0.292 120.119 120.570 -0.265 0.000 2.227 210 I HA -0.331 3.839 4.170 0.000 0.000 0.250 210 I C 2.058 178.050 176.117 -0.208 0.000 1.087 210 I CA 1.788 62.944 61.300 -0.240 0.000 1.352 210 I CB -0.615 37.210 38.000 -0.291 0.000 1.043 210 I HN 0.206 nan 8.210 nan 0.000 0.425 211 H N 1.158 120.065 119.070 -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 1.959 57.845 56.048 -0.269 0.000 1.316 211 H CB -0.625 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 1.128 121.224 120.200 -0.173 0.000 2.393 212 E HA -0.184 4.166 4.350 0.000 0.000 0.201 212 E C 1.539 178.169 176.600 0.050 0.000 1.025 212 E CA 0.974 57.400 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 0.093 120.497 120.400 0.006 0.000 2.029 213 K HA -0.010 4.310 4.320 0.000 0.000 0.205 213 K C 1.926 178.551 176.600 0.042 0.000 1.042 213 K CA 0.852 57.147 56.287 0.013 0.000 0.949 213 K CB -0.009 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 0.113 120.547 120.400 0.057 0.000 2.520 214 K HA -0.092 4.228 4.320 0.000 0.000 0.197 214 K C 0.954 177.604 176.600 0.083 0.000 1.043 214 K CA 0.893 57.224 56.287 0.074 0.000 0.944 214 K CB -0.036 32.523 32.500 0.099 0.000 0.770 214 K HN 0.526 nan 8.250 nan 0.000 0.480 215 G N 0.726 109.581 108.800 0.093 0.000 2.176 215 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 215 G HA3 -0.248 3.712 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 0.122 nan 8.290 nan 0.000 0.522 216 L N 0.196 121.497 121.223 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 0.732 55.624 54.840 0.087 0.000 0.856 216 L CB -0.069 42.080 42.059 0.151 0.000 1.297 216 L HN 0.237 nan 8.230 nan 0.000 0.550 217 T N -1.252 113.124 114.554 -0.297 0.000 2.901 217 T HA 0.253 4.603 4.350 0.000 0.000 0.293 217 T C -0.755 173.245 174.700 -1.168 0.000 1.084 217 T CA -0.790 60.944 62.100 -0.610 0.000 1.008 217 T CB 1.868 70.292 68.868 -0.739 0.000 1.170 217 T HN 0.326 nan 8.240 nan 0.000 0.509 218 K N 1.740 121.415 120.400 -1.208 0.000 2.257 218 K HA 0.281 4.601 4.320 0.000 0.000 0.270 218 K C -1.190 174.848 176.600 -0.936 0.000 1.098 218 K CA -0.439 54.967 56.287 -1.469 0.000 0.943 218 K CB 0.004 31.678 32.500 -1.377 0.000 1.316 218 K HN 0.477 nan 8.250 nan 0.000 0.447 219 Y N 3.360 123.148 120.300 -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 -1.151 0.000 1.169 219 Y CA -0.504 57.023 58.100 -0.956 0.000 1.498 219 Y CB 0.349 38.231 38.460 -0.962 0.000 1.362 219 Y HN 0.308 nan 8.280 nan 0.000 0.494 220 K N 2.997 123.105 120.400 -0.486 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 -0.139 0.000 1.080 220 K CA -0.151 55.946 56.287 -0.316 0.000 0.910 220 K CB 0.399 32.785 32.500 -0.191 0.000 1.163 220 K HN 0.648 nan 8.250 nan 0.000 0.465 221 S N 1.746 117.419 115.700 -0.045 0.000 2.694 221 S HA 0.414 4.884 4.470 0.000 0.000 0.286 221 S C -0.298 174.342 174.600 0.066 0.000 1.080 221 S CA -0.831 57.398 58.200 0.048 0.000 0.953 221 S CB 1.236 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 1.724 117.462 115.700 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 1.614 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 0.277 177.596 177.300 0.032 0.000 1.177 223 P CA 0.654 63.772 63.100 0.030 0.000 0.773 223 P CB 0.216 31.933 31.700 0.029 0.000 0.878 224 E N -0.202 120.021 120.200 0.038 0.000 2.465 224 E HA 0.151 4.501 4.350 0.000 0.000 0.195 224 E C 0.080 176.717 176.600 0.062 0.000 1.028 224 E CA 0.053 56.480 56.400 0.044 0.000 0.899 224 E CB 0.351 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 -0.175 120.267 120.400 0.070 0.000 2.397 225 K HA 0.114 4.434 4.320 0.000 0.000 0.253 225 K C -0.564 176.117 176.600 0.135 0.000 0.932 225 K CA -0.640 55.708 56.287 0.102 0.000 0.795 225 K CB 1.527 34.074 32.500 0.079 0.000 1.159 225 K HN -0.008 nan 8.250 nan 0.000 0.424 226 W N 2.305 123.605 121.300 0.001 0.000 2.364 226 W HA -0.092 4.568 4.660 0.000 0.000 0.281 226 W C 0.516 177.046 176.519 0.017 0.000 1.219 226 W CA 1.250 58.596 57.345 0.001 0.000 1.220 226 W CB 0.497 29.945 29.460 -0.019 0.000 1.127 226 W HN 0.395 nan 8.180 nan 0.000 0.556 227 S N -0.921 114.874 115.700 0.159 0.000 2.423 227 S HA 0.164 4.634 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 -0.055 58.187 58.200 0.070 0.000 1.155 227 S CB 0.206 63.513 63.200 0.178 0.000 1.202 227 S HN -0.008 nan 8.310 nan 0.000 0.441 228 T N 2.929 117.511 114.554 0.046 0.000 2.751 228 T HA -0.203 4.147 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 1.990 64.118 62.100 0.046 0.000 1.142 228 T CB -0.250 68.641 68.868 0.039 0.000 0.851 228 T HN 0.779 nan 8.240 nan 0.000 0.474 229 A N -0.114 122.736 122.820 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 53.325 52.037 0.035 0.000 0.728 229 A CB -0.155 18.870 19.000 0.042 0.000 0.814 229 A HN 0.370 nan 8.150 nan 0.000 0.464 230 S N -1.220 114.531 115.700 0.084 0.000 1.646 230 S HA -0.203 4.267 4.470 0.000 0.000 0.244 230 S C 0.298 174.975 174.600 0.127 0.000 0.878 230 S CA 0.911 59.167 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 3.944 124.447 120.400 0.171 0.000 2.370 231 D HA 0.197 4.837 4.640 0.000 0.000 0.235 231 D C -1.914 174.501 176.300 0.192 0.000 1.228 231 D CA -0.640 53.517 54.000 0.263 0.000 0.884 231 D CB -0.237 40.828 40.800 0.441 0.000 1.201 231 D HN 0.271 nan 8.370 nan 0.000 0.456 232 P HA 0.062 nan 4.420 nan 0.000 0.231 232 P C -1.257 175.716 177.300 -0.546 0.000 1.756 232 P CA -0.050 62.858 63.100 -0.319 0.000 0.990 232 P CB -0.928 30.379 31.700 -0.654 0.000 1.973 233 Y N -0.912 119.526 120.300 0.230 0.000 2.278 233 Y HA 0.097 4.647 4.550 0.000 0.000 0.328 233 Y C 0.603 176.375 175.900 -0.213 0.000 1.166 233 Y CA -0.938 57.204 58.100 0.070 0.000 1.211 233 Y CB 0.905 39.375 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 0.888 175.172 174.600 -0.527 0.000 1.279 234 S CA -0.091 57.341 58.200 -1.279 0.000 1.069 234 S CB 0.773 62.792 63.200 -1.968 0.000 0.828 234 S HN 0.681 nan 8.310 nan 0.000 0.497 235 D N 2.211 122.389 120.400 -0.370 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 1.788 55.678 54.000 -0.183 0.000 0.859 235 D CB -0.406 40.339 40.800 -0.091 0.000 0.936 235 D HN 0.685 nan 8.370 nan 0.000 0.447 236 F N 1.982 121.717 119.950 -0.358 0.000 2.026 236 F HA -0.187 4.340 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 -0.691 38.124 39.000 -0.309 0.000 0.968 236 F HN -0.080 nan 8.300 nan 0.000 0.476 237 E N 0.087 119.960 120.200 -0.545 0.000 2.197 237 E HA -0.317 4.033 4.350 0.000 0.000 0.205 237 E C 2.130 178.435 176.600 -0.491 0.000 1.029 237 E CA 2.049 58.093 56.400 -0.594 0.000 0.828 237 E CB -0.149 29.348 29.700 -0.338 0.000 0.737 237 E HN 0.517 nan 8.360 nan 0.000 0.464 238 K N -0.069 120.113 120.400 -0.362 0.000 1.974 238 K HA -0.116 4.204 4.320 0.000 0.000 0.211 238 K C 2.399 178.786 176.600 -0.355 0.000 1.039 238 K CA 1.445 57.543 56.287 -0.315 0.000 0.947 238 K CB -0.500 31.843 32.500 -0.262 0.000 0.735 238 K HN 0.090 nan 8.250 nan 0.000 0.441 239 V N -0.308 119.373 119.914 -0.388 0.000 2.278 239 V HA -0.296 3.824 4.120 0.000 0.000 0.251 239 V C 2.272 178.217 176.094 -0.247 0.000 1.062 239 V CA 2.571 64.642 62.300 -0.382 0.000 1.038 239 V CB -1.448 30.194 31.823 -0.302 0.000 0.646 239 V HN 0.448 nan 8.190 nan 0.000 0.447 240 T N -0.401 113.934 114.554 -0.365 0.000 2.881 240 T HA 0.105 4.455 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 2.487 64.350 62.100 -0.395 0.000 1.131 240 T CB -0.780 67.496 68.868 -0.987 0.000 0.871 240 T HN 1.714 nan 8.240 nan 0.000 0.479 241 G N 0.961 109.548 108.800 -0.356 0.000 2.195 241 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 241 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 241 G C 0.316 175.014 174.900 -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 0.607 120.784 120.500 -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 0.013 29.730 30.300 -0.972 0.000 1.277 242 R HN 0.587 nan 8.270 nan 0.000 0.669 243 I N -0.946 119.307 120.570 -0.529 0.000 3.099 243 I HA 0.159 4.329 4.170 0.000 0.000 0.308 243 I C -1.315 174.821 176.117 0.032 0.000 1.405 243 I CA -1.050 60.135 61.300 -0.191 0.000 0.953 243 I CB 2.397 40.320 38.000 -0.127 0.000 1.324 243 I HN 0.210 nan 8.210 nan 0.000 0.495 244 D N 4.172 124.680 120.400 0.180 0.000 2.479 244 D HA -0.033 4.607 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 0.352 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 1.048 177.685 176.600 0.062 0.000 1.043 245 K CA 0.360 56.684 56.287 0.062 0.000 0.944 245 K CB -0.008 32.530 32.500 0.063 0.000 0.770 245 K HN 0.485 nan 8.250 nan 0.000 0.480 246 N N 0.493 119.257 118.700 0.108 0.000 2.376 246 N HA -0.057 4.683 4.740 0.000 0.000 0.177 246 N C 0.091 175.633 175.510 0.054 0.000 1.024 246 N CA 0.129 53.234 53.050 0.091 0.000 0.893 246 N CB 0.188 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 2.668 122.599 119.914 0.029 0.000 2.625 247 V HA -0.117 4.003 4.120 0.000 0.000 0.305 247 V C 0.660 176.723 176.094 -0.051 0.000 1.055 247 V CA 0.184 62.450 62.300 -0.057 0.000 1.209 247 V CB -0.013 31.665 31.823 -0.242 0.000 0.877 247 V HN 0.179 nan 8.190 nan 0.000 0.489 248 S N 7.735 123.414 115.700 -0.035 0.000 2.561 248 S HA -0.005 4.465 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 -0.505 57.682 58.200 -0.023 0.000 1.055 248 S CB 0.560 63.750 63.200 -0.016 0.000 0.819 248 S HN 0.680 nan 8.310 nan 0.000 0.503 249 P HA -0.194 nan 4.420 nan 0.000 0.212 249 P C 1.662 178.963 177.300 0.000 0.000 1.178 249 P CA 1.038 64.135 63.100 -0.004 0.000 0.915 249 P CB -0.052 31.658 31.700 0.017 0.000 0.788 250 E N 0.136 120.341 120.200 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 1.709 58.109 56.400 0.001 0.000 0.871 250 E CB -0.975 28.711 29.700 -0.023 0.000 0.790 250 E HN 0.230 nan 8.360 nan 0.000 0.545 251 A N 0.797 123.599 122.820 -0.031 0.000 2.303 251 A HA 0.211 4.531 4.320 0.000 0.000 0.217 251 A C 2.009 179.551 177.584 -0.070 0.000 1.205 251 A CA 0.102 52.111 52.037 -0.046 0.000 0.875 251 A CB -0.069 18.900 19.000 -0.052 0.000 0.910 251 A HN 0.054 nan 8.150 nan 0.000 0.501 252 R N 0.291 120.749 120.500 -0.070 0.000 2.328 252 R HA -0.040 4.300 4.340 0.000 0.000 0.207 252 R C 0.573 176.783 176.300 -0.152 0.000 1.056 252 R CA 0.403 56.427 56.100 -0.127 0.000 1.016 252 R CB -0.693 29.544 30.300 -0.106 0.000 0.872 252 R HN 0.609 nan 8.270 nan 0.000 0.471 253 H N -0.330 118.635 119.070 -0.174 0.000 2.548 253 H HA 0.161 4.717 4.556 0.000 0.000 0.331 253 H C -1.925 173.301 175.328 -0.169 0.000 1.093 253 H CA -2.482 53.446 56.048 -0.200 0.000 1.367 253 H CB 1.785 31.525 29.762 -0.037 0.000 1.455 253 H HN -0.150 nan 8.280 nan 0.000 0.519 254 P HA -0.097 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 1.235 64.341 63.100 0.011 0.000 0.788 254 P CB 0.215 31.836 31.700 -0.132 0.000 0.767 255 L N -2.679 118.822 121.223 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 -0.213 54.688 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 1.483 33.229 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 0.864 178.499 177.584 0.086 0.000 1.044 257 A CA 0.738 52.740 52.037 -0.057 0.000 0.754 257 A CB 0.212 19.034 19.000 -0.297 0.000 0.968 257 A HN 1.593 nan 8.150 nan 0.000 0.509 258 A N 3.083 126.015 122.820 0.188 0.000 3.113 258 A HA 0.553 4.873 4.320 0.000 0.000 0.307 258 A C -0.079 177.795 177.584 0.484 0.000 1.025 258 A CA -0.514 51.670 52.037 0.245 0.000 1.012 258 A CB -0.488 18.555 19.000 0.073 0.000 1.085 258 A HN 1.046 nan 8.150 nan 0.000 0.519 259 Y N -1.757 118.610 120.300 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 1.209 39.658 38.460 -0.019 0.000 1.249 259 Y HN 0.078 nan 8.280 nan 0.000 0.479 260 P HA 0.418 nan 4.420 nan 0.000 0.286 260 P C -1.052 176.020 177.300 -0.381 0.000 1.261 260 P CA -0.309 62.507 63.100 -0.474 0.000 0.821 260 P CB 1.496 32.901 31.700 -0.491 0.000 1.013 261 I N 1.990 122.358 120.570 -0.336 0.000 2.529 261 I HA 0.324 4.494 4.170 0.000 0.000 0.284 261 I C -0.829 175.174 176.117 -0.190 0.000 1.088 261 I CA -0.876 60.282 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 7.207 127.021 119.914 -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 2.018 33.600 31.823 -0.401 0.000 1.001 262 V HN 0.887 nan 8.190 nan 0.000 0.431 263 H N 3.353 122.380 119.070 -0.072 0.000 2.946 263 H HA 0.815 5.371 4.556 0.000 0.000 0.365 263 H C -1.583 173.729 175.328 -0.027 0.000 1.197 263 H CA -1.064 54.965 56.048 -0.032 0.000 1.131 263 H CB 1.774 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 1.765 121.788 119.914 0.183 0.000 2.427 264 V HA 0.240 4.360 4.120 0.000 0.000 0.286 264 V C -0.330 175.834 176.094 0.117 0.000 1.034 264 V CA -0.524 61.789 62.300 0.022 0.000 0.893 264 V CB 1.154 32.940 31.823 -0.062 0.000 0.982 264 V HN 0.886 nan 8.190 nan 0.000 0.452 265 D N 4.446 124.855 120.400 0.015 0.000 2.217 265 D HA 0.429 5.069 4.640 0.000 0.000 0.243 265 D C -0.564 175.747 176.300 0.019 0.000 1.054 265 D CA -0.493 53.559 54.000 0.087 0.000 0.838 265 D CB 1.765 42.658 40.800 0.156 0.000 1.162 265 D HN 0.531 nan 8.370 nan 0.000 0.472 266 M N 4.245 123.860 119.600 0.025 0.000 2.043 266 M HA 0.241 4.721 4.480 0.000 0.000 0.322 266 M C 0.460 176.769 176.300 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 2.620 122.827 120.200 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 1.055 57.462 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 -0.335 118.361 118.700 -0.007 0.000 2.504 268 N HA 0.297 5.037 4.740 0.000 0.000 0.268 268 N C -0.889 174.605 175.510 -0.025 0.000 1.184 268 N CA -0.728 52.315 53.050 -0.012 0.000 0.875 268 N CB 0.943 39.422 38.487 -0.013 0.000 1.630 268 N HN 0.027 nan 8.380 nan 0.000 0.486 269 I N -2.023 118.524 120.570 -0.038 0.000 3.100 269 I HA 0.740 4.910 4.170 0.000 0.000 0.312 269 I C -0.773 175.299 176.117 -0.075 0.000 1.063 269 I CA -1.348 59.919 61.300 -0.056 0.000 1.031 269 I CB 2.053 40.009 38.000 -0.072 0.000 1.243 269 I HN 0.635 nan 8.210 nan 0.000 0.483 270 I N 3.297 123.817 120.570 -0.082 0.000 2.590 270 I HA 0.368 4.538 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 -0.417 60.830 61.300 -0.088 0.000 1.067 270 I CB 1.255 39.223 38.000 -0.053 0.000 1.243 270 I HN 0.565 nan 8.210 nan 0.000 0.451 271 L N 7.035 128.173 121.223 -0.141 0.000 2.292 271 L HA 0.609 4.949 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 -0.211 54.575 54.840 -0.088 0.000 0.806 271 L CB 1.635 43.575 42.059 -0.197 0.000 1.175 271 L HN 0.688 nan 8.230 nan 0.000 0.431 272 S N 1.140 116.858 115.700 0.030 0.000 2.579 272 S HA 0.465 4.935 4.470 0.000 0.000 0.272 272 S C -1.009 173.604 174.600 0.021 0.000 1.141 272 S CA -1.244 56.967 58.200 0.020 0.000 0.843 272 S CB 1.795 64.995 63.200 0.001 0.000 1.122 272 S HN 0.591 nan 8.310 nan 0.000 0.468 273 K N 1.506 121.901 120.400 -0.007 0.000 2.383 273 K HA 0.193 4.513 4.320 0.000 0.000 0.286 273 K C -0.099 176.493 176.600 -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 3.397 122.092 118.700 -0.007 0.000 2.359 274 N HA -0.127 4.613 4.740 0.000 0.000 0.261 274 N C -0.139 175.368 175.510 -0.006 0.000 1.267 274 N CA 0.461 53.511 53.050 -0.000 0.000 0.864 274 N CB 0.525 39.015 38.487 0.005 0.000 1.063 274 N HN 0.861 nan 8.380 nan 0.000 0.474 284 S N 0.645 116.344 115.700 -0.001 0.000 2.411 284 S HA 0.434 4.904 4.470 0.000 0.000 0.294 284 S C 0.640 175.240 174.600 -0.000 0.000 1.115 284 S CA 0.185 58.384 58.200 -0.001 0.000 1.071 284 S CB 0.899 64.098 63.200 -0.003 0.000 0.967 284 S HN 0.200 nan 8.310 nan 0.000 0.488 285 Q N 2.098 121.899 119.800 0.001 0.000 2.427 285 Q HA 0.065 4.405 4.340 0.000 0.000 0.249 285 Q C 1.324 177.326 176.000 0.003 0.000 0.783 285 Q CA 0.462 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 -1.733 112.825 114.554 0.007 0.000 3.054 286 T HA 0.205 4.555 4.350 0.000 0.000 0.255 286 T C 1.099 175.810 174.700 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 0.469 176.777 176.300 0.014 0.000 1.019 287 R CA 0.108 56.218 56.100 0.017 0.000 1.119 287 R CB -1.035 29.269 30.300 0.007 0.000 1.176 287 R HN 0.682 nan 8.270 nan 0.000 0.526 288 T N -1.797 112.762 114.554 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 1.730 70.590 68.868 -0.013 0.000 0.976 288 T HN 0.215 nan 8.240 nan 0.000 0.441 289 I N 0.135 120.662 120.570 -0.072 0.000 2.385 289 I HA 0.780 4.950 4.170 0.000 0.000 0.294 289 I C -0.183 175.847 176.117 -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 5.570 121.214 115.700 -0.093 0.000 2.652 290 S HA 0.431 4.901 4.470 0.000 0.000 0.252 290 S C -0.637 173.936 174.600 -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 2.790 123.157 120.400 -0.055 0.000 2.166 291 K HA 0.508 4.828 4.320 0.000 0.000 0.245 291 K C -0.191 176.411 176.600 0.003 0.000 0.967 291 K CA -0.815 55.473 56.287 0.002 0.000 0.863 291 K CB 0.773 33.303 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 -0.157 52.906 53.050 0.021 0.000 0.972 292 N CB 0.717 39.218 38.487 0.023 0.000 1.210 292 N HN 0.598 nan 8.380 nan 0.000 0.547 293 T N -3.709 110.861 114.554 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 1.130 70.010 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 1.084 64.296 63.200 0.019 0.000 0.990 294 S HN 0.854 nan 8.310 nan 0.000 0.471 295 T N 2.608 117.181 114.554 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 -0.824 61.289 62.100 0.021 0.000 1.041 295 T CB 1.266 70.167 68.868 0.055 0.000 1.042 295 T HN 0.649 nan 8.240 nan 0.000 0.505 296 S N 0.765 116.423 115.700 -0.070 0.000 2.586 296 S HA 0.418 4.888 4.470 0.000 0.000 0.296 296 S C -0.762 173.688 174.600 -0.251 0.000 1.120 296 S CA -1.149 56.967 58.200 -0.140 0.000 0.927 296 S CB 0.915 64.067 63.200 -0.079 0.000 1.114 296 S HN 0.692 nan 8.310 nan 0.000 0.453 297 R N 1.125 121.350 120.500 -0.458 0.000 2.740 297 R HA 0.337 4.677 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 1.364 57.210 56.100 -0.423 0.000 1.108 297 R CB 0.256 30.312 30.300 -0.407 0.000 0.969 297 R HN 0.923 nan 8.270 nan 0.000 0.431 298 T N -1.697 112.795 114.554 -0.103 0.000 2.724 298 T HA 0.311 4.661 4.350 0.000 0.000 0.274 298 T C -0.442 174.299 174.700 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 -0.025 175.328 175.328 0.041 0.000 1.275 299 H CA 0.284 56.305 56.048 -0.046 0.000 1.205 299 H CB -0.599 29.069 29.762 -0.157 0.000 2.906 299 H HN 1.081 nan 8.280 nan 0.000 0.550 300 T N -1.303 113.248 114.554 -0.006 0.000 2.723 300 T HA -0.003 4.347 4.350 0.000 0.000 0.260 300 T C 0.848 175.563 174.700 0.026 0.000 1.019 300 T CA 1.008 63.114 62.100 0.010 0.000 1.155 300 T CB 0.894 69.764 68.868 0.003 0.000 1.024 300 T HN 0.359 nan 8.240 nan 0.000 0.491 301 S N 2.214 117.964 115.700 0.083 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 57.336 58.200 0.108 0.000 1.011 301 S CB 0.759 64.068 63.200 0.182 0.000 1.244 301 S HN 0.864 nan 8.310 nan 0.000 0.503 302 E N 0.103 120.312 120.200 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 -0.687 55.717 56.400 0.007 0.000 0.936 302 E CB 0.909 30.616 29.700 0.012 0.000 1.130 302 E HN 0.486 nan 8.360 nan 0.000 0.465 303 V N -1.730 118.188 119.914 0.007 0.000 3.894 303 V HA 0.060 4.180 4.120 0.000 0.000 0.268 303 V C 1.119 177.308 176.094 0.159 0.000 0.956 303 V CA 0.179 62.490 62.300 0.018 0.000 0.843 303 V CB -0.076 31.686 31.823 -0.101 0.000 1.198 303 V HN 0.733 nan 8.190 nan 0.000 0.393 304 H N 0.413 119.476 119.070 -0.012 0.000 2.287 304 H HA 0.410 4.966 4.556 0.000 0.000 0.309 304 H C 1.295 176.626 175.328 0.005 0.000 1.059 304 H CA 0.571 56.619 56.048 0.000 0.000 1.357 304 H CB 0.214 29.975 29.762 -0.002 0.000 1.409 304 H HN 0.919 nan 8.280 nan 0.000 0.515 305 G N 0.144 109.023 108.800 0.131 0.000 3.643 305 G HA2 -0.078 3.882 3.960 0.000 0.000 0.232 305 G HA3 -0.078 3.882 3.960 0.000 0.000 0.232 305 G C -0.315 174.613 174.900 0.045 0.000 3.381 305 G CA 0.061 45.207 45.100 0.075 0.000 0.783 305 G HN 0.545 nan 8.290 nan 0.000 0.357 306 N N -1.366 117.335 118.700 0.001 0.000 1.863 306 N HA 0.121 4.861 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 53.523 53.050 -0.012 0.000 0.765 306 N CB 0.012 38.499 38.487 -0.000 0.000 1.120 306 N HN 0.929 nan 8.380 nan 0.000 0.510 307 A N 2.121 124.885 122.820 -0.093 0.000 2.526 307 A HA 0.090 4.410 4.320 0.000 0.000 0.267 307 A C 0.271 177.775 177.584 -0.133 0.000 1.095 307 A CA 0.174 52.138 52.037 -0.121 0.000 0.775 307 A CB -0.562 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 1.664 121.810 120.200 -0.089 0.000 2.406 308 E HA 0.176 4.526 4.350 0.000 0.000 0.247 308 E C 0.119 176.661 176.600 -0.096 0.000 1.160 308 E CA 0.045 56.402 56.400 -0.072 0.000 0.950 308 E CB -0.096 29.583 29.700 -0.036 0.000 0.993 308 E HN 0.557 nan 8.360 nan 0.000 0.472 309 V N 1.561 121.372 119.914 -0.171 0.000 2.483 309 V HA 0.237 4.357 4.120 0.000 0.000 0.295 309 V C 0.493 176.519 176.094 -0.114 0.000 1.035 309 V CA -1.230 60.941 62.300 -0.215 0.000 0.896 309 V CB 1.233 32.652 31.823 -0.674 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 0.145 4.701 4.556 0.000 0.000 0.340 310 H C 1.361 176.695 175.328 0.010 0.000 1.054 310 H CA 0.270 56.301 56.048 -0.028 0.000 1.372 310 H CB 0.525 30.278 29.762 -0.015 0.000 1.314 310 H HN 0.955 nan 8.280 nan 0.000 0.603 311 A N 2.927 125.786 122.820 0.066 0.000 2.042 311 A HA -0.198 4.122 4.320 0.000 0.000 0.222 311 A C 2.101 179.687 177.584 0.004 0.000 1.167 311 A CA 1.678 53.750 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 0.720 nan 8.150 nan 0.000 0.457 312 S N -1.161 114.523 115.700 -0.026 0.000 2.881 312 S HA 0.100 4.570 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 62.735 63.200 0.161 0.000 0.795 312 S HN 0.612 nan 8.310 nan 0.000 0.518 313 F N 0.591 120.239 119.950 -0.502 0.000 2.446 313 F HA 0.339 4.866 4.527 0.000 0.000 0.292 313 F C 0.441 175.927 175.800 -0.522 0.000 1.096 313 F CA -0.038 57.582 58.000 -0.633 0.000 1.438 313 F CB 0.140 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 0.273 175.973 175.800 -0.166 0.000 1.195 314 F CA -0.822 57.031 58.000 -0.246 0.000 1.387 314 F CB -0.908 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 -0.328 120.037 120.400 -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 1.945 42.733 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 38.424 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 0.814 175.692 174.900 -0.037 0.000 1.073 317 G CA 0.112 45.190 45.100 -0.037 0.000 0.643 317 G HN 0.900 nan 8.290 nan 0.000 0.525 318 G N -0.555 108.222 108.800 -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 1.478 nan 8.290 nan 0.000 0.441 319 S N 0.274 115.987 115.700 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 59.303 58.200 0.073 0.000 1.467 319 S CB -1.198 62.051 63.200 0.083 0.000 1.849 319 S HN 0.807 nan 8.310 nan 0.000 0.672 320 V N 3.530 123.356 119.914 -0.146 0.000 2.070 320 V HA 0.082 4.202 4.120 0.000 0.000 0.239 320 V C 1.502 177.546 176.094 -0.084 0.000 1.472 320 V CA 0.807 62.973 62.300 -0.224 0.000 1.453 320 V CB -0.225 31.453 31.823 -0.242 0.000 1.503 320 V HN 0.740 nan 8.190 nan 0.000 0.501 321 S N 2.113 117.806 115.700 -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 -0.330 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 2.799 322 A HA 0.038 4.358 4.320 0.000 0.000 0.287 322 A C 1.817 179.204 177.584 -0.328 0.000 1.484 322 A CA 1.195 53.139 52.037 -0.154 0.000 0.813 322 A CB -2.180 16.751 19.000 -0.114 0.000 1.009 322 A HN 2.117 nan 8.150 nan 0.000 0.545 323 G N -2.428 106.217 108.800 -0.259 0.000 3.909 323 G HA2 -0.020 3.940 3.960 0.000 0.000 0.218 323 G HA3 -0.020 3.940 3.960 0.000 0.000 0.218 323 G C 0.155 174.856 174.900 -0.332 0.000 1.404 323 G CA 0.765 45.627 45.100 -0.398 0.000 0.905 323 G HN 2.252 nan 8.290 nan 0.000 0.589 324 F N 0.811 120.714 119.950 -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 1.344 39.978 39.000 -0.609 0.000 1.250 324 F HN 0.870 nan 8.300 nan 0.000 0.447 325 S N 0.467 116.289 115.700 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 57.102 58.200 0.189 0.000 0.857 325 S CB 1.077 64.341 63.200 0.107 0.000 1.279 325 S HN 0.606 nan 8.310 nan 0.000 0.593 326 N N 1.679 120.462 118.700 0.139 0.000 2.420 326 N HA 0.472 5.212 4.740 0.000 0.000 0.262 326 N C -0.830 174.738 175.510 0.098 0.000 1.144 326 N CA 0.333 53.459 53.050 0.127 0.000 0.952 326 N CB 0.964 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 2.365 118.125 115.700 0.100 0.000 2.799 327 S HA 0.037 4.507 4.470 0.000 0.000 0.303 327 S C -1.844 172.807 174.600 0.086 0.000 0.835 327 S CA -0.876 57.373 58.200 0.081 0.000 0.783 327 S CB 0.127 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 2.567 121.318 118.700 0.085 0.000 2.444 328 N HA 0.395 5.135 4.740 0.000 0.000 0.271 328 N C -0.896 174.657 175.510 0.072 0.000 1.069 328 N CA -0.104 52.997 53.050 0.086 0.000 0.965 328 N CB 1.678 40.230 38.487 0.109 0.000 1.092 328 N HN 0.476 nan 8.380 nan 0.000 0.476 329 S N 0.996 116.726 115.700 0.050 0.000 2.721 329 S HA 0.282 4.752 4.470 0.000 0.000 0.264 329 S C -0.256 174.340 174.600 -0.007 0.000 1.161 329 S CA -0.768 57.450 58.200 0.031 0.000 1.113 329 S CB -0.017 63.200 63.200 0.027 0.000 1.079 329 S HN 0.521 nan 8.310 nan 0.000 0.479 330 S N 3.309 119.002 115.700 -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 -0.031 0.000 1.006 330 S HN 0.612 nan 8.310 nan 0.000 0.558 331 T N 0.838 115.364 114.554 -0.048 0.000 3.071 331 T HA 0.540 4.890 4.350 0.000 0.000 0.311 331 T C -0.458 174.232 174.700 -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 1.008 nan 8.240 nan 0.000 0.451 332 V N 0.502 120.412 119.914 -0.005 0.000 2.975 332 V HA 1.070 5.190 4.120 0.000 0.000 0.318 332 V C -0.346 175.751 176.094 0.005 0.000 1.077 332 V CA -1.102 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 -0.770 176.842 177.584 0.048 0.000 1.041 333 A CA -0.757 51.293 52.037 0.021 0.000 0.708 333 A CB 1.241 20.245 19.000 0.006 0.000 1.257 333 A HN 0.909 nan 8.150 nan 0.000 0.414 334 I N 2.059 122.676 120.570 0.078 0.000 2.342 334 I HA 0.139 4.309 4.170 0.000 0.000 0.291 334 I C 0.249 176.469 176.117 0.172 0.000 1.010 334 I CA -0.562 60.810 61.300 0.119 0.000 1.308 334 I CB 1.196 39.298 38.000 0.170 0.000 1.400 334 I HN 0.690 nan 8.210 nan 0.000 0.488 335 D N 7.023 127.519 120.400 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 0.356 54.475 54.000 0.198 0.000 0.900 335 D CB 0.619 41.495 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 0.367 175.804 175.328 0.180 0.000 0.977 336 H CA -0.348 55.788 56.048 0.147 0.000 1.163 336 H CB -0.105 29.712 29.762 0.091 0.000 1.381 336 H HN 0.058 nan 8.280 nan 0.000 0.581 337 S N 0.452 115.995 115.700 -0.263 0.000 2.618 337 S HA 0.286 4.756 4.470 0.000 0.000 0.254 337 S C 0.834 175.421 174.600 -0.022 0.000 1.284 337 S CA -0.537 57.525 58.200 -0.229 0.000 0.975 337 S CB 0.567 63.696 63.200 -0.117 0.000 1.022 337 S HN 0.216 nan 8.310 nan 0.000 0.571 338 L N 0.199 121.435 121.223 0.022 0.000 2.387 338 L HA 0.474 4.814 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 1.419 43.529 42.059 0.085 0.000 1.223 338 L HN 0.653 nan 8.230 nan 0.000 0.456 339 S N -0.342 115.408 115.700 0.082 0.000 2.769 339 S HA 0.411 4.881 4.470 0.000 0.000 0.258 339 S C 0.371 175.001 174.600 0.049 0.000 1.080 339 S CA -0.271 57.965 58.200 0.061 0.000 0.943 339 S CB 0.461 63.700 63.200 0.065 0.000 0.893 339 S HN 0.430 nan 8.310 nan 0.000 0.490 340 L N -0.107 121.153 121.223 0.061 0.000 2.606 340 L HA 0.757 5.097 4.340 0.000 0.000 0.255 340 L C 1.412 178.314 176.870 0.053 0.000 1.501 340 L CA -0.454 54.416 54.840 0.049 0.000 1.593 340 L CB 0.162 42.253 42.059 0.053 0.000 2.049 340 L HN 0.188 nan 8.230 nan 0.000 0.576 341 A N 0.030 122.877 122.820 0.045 0.000 3.470 341 A HA 0.212 4.532 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 52.819 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 0.790 109.605 108.800 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 0.302 175.211 174.900 0.016 0.000 1.326 342 G CA 0.339 45.444 45.100 0.010 0.000 1.133 342 G HN 0.790 nan 8.290 nan 0.000 0.528 343 E N -0.240 119.981 120.200 0.035 0.000 2.492 343 E HA 0.149 4.499 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 56.314 56.400 0.061 0.000 0.968 343 E CB 0.716 30.474 29.700 0.098 0.000 0.960 343 E HN 0.233 nan 8.360 nan 0.000 0.452 344 R N 1.231 121.773 120.500 0.071 0.000 2.560 344 R HA 0.136 4.476 4.340 0.000 0.000 0.267 344 R C -1.573 174.775 176.300 0.080 0.000 1.150 344 R CA -0.058 56.073 56.100 0.051 0.000 0.997 344 R CB 1.549 31.868 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 1.840 123.239 121.300 0.166 0.000 2.276 346 W HA -0.249 4.411 4.660 -0.000 0.000 0.307 346 W C 2.391 179.066 176.519 0.260 0.000 1.240 346 W CA 1.197 58.686 57.345 0.239 0.000 1.249 346 W CB -1.661 27.992 29.460 0.321 0.000 1.140 346 W HN 0.995 nan 8.180 nan 0.000 0.519 347 A N 0.649 123.753 122.820 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 2.521 54.733 52.037 0.290 0.000 0.673 347 A CB -1.291 17.869 19.000 0.267 0.000 0.843 347 A HN 0.413 nan 8.150 nan 0.000 0.458 348 E N -1.150 119.147 120.200 0.162 0.000 2.219 348 E HA -0.177 4.173 4.350 0.000 0.000 0.198 348 E C 2.079 178.747 176.600 0.112 0.000 0.998 348 E CA 1.563 58.030 56.400 0.112 0.000 0.818 348 E CB -0.466 29.290 29.700 0.094 0.000 0.741 348 E HN 0.712 nan 8.360 nan 0.000 0.477 349 T N 0.789 115.439 114.554 0.161 0.000 2.674 349 T HA -0.146 4.204 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 1.280 63.472 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 -0.199 119.474 119.600 0.122 0.000 2.276 350 M HA 0.254 4.734 4.480 0.000 0.000 0.262 350 M C 1.430 177.741 176.300 0.019 0.000 1.098 350 M CA 1.062 56.397 55.300 0.057 0.000 1.167 350 M CB 0.381 33.004 32.600 0.037 0.000 1.337 350 M HN 0.471 nan 8.290 nan 0.000 0.446 351 G N 1.800 110.609 108.800 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 0.938 122.128 121.223 -0.054 0.000 2.282 352 L HA 0.533 4.873 4.340 0.000 0.000 0.288 352 L C -0.153 176.649 176.870 -0.114 0.000 1.033 352 L CA -1.008 53.777 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 1.001 119.530 118.700 -0.285 0.000 2.335 353 N HA 0.278 5.018 4.740 0.000 0.000 0.304 353 N C 0.816 175.900 175.510 -0.711 0.000 1.135 353 N CA -0.488 52.248 53.050 -0.522 0.000 0.817 353 N CB 1.976 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 1.380 115.368 114.554 -0.944 0.000 2.719 354 T HA -0.290 4.060 4.350 0.000 0.000 0.254 354 T C 1.124 175.686 174.700 -0.229 0.000 1.106 354 T CA 2.352 64.116 62.100 -0.560 0.000 1.146 354 T CB -0.302 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 2.010 124.722 122.820 -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 -0.077 0.000 1.466 355 A CA -0.348 51.635 52.037 -0.090 0.000 1.101 355 A CB 0.009 18.966 19.000 -0.071 0.000 1.065 355 A HN 0.348 nan 8.150 nan 0.000 0.643 356 D N -0.037 120.319 120.400 -0.073 0.000 2.547 356 D HA 0.521 5.161 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 2.206 42.955 40.800 -0.085 0.000 1.478 356 D HN 0.291 nan 8.370 nan 0.000 0.471 357 T N -2.132 112.421 114.554 -0.002 0.000 2.841 357 T HA 0.767 5.117 4.350 0.000 0.000 0.283 357 T C -0.611 174.097 174.700 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 3.644 126.494 122.820 0.051 0.000 2.318 358 A HA 0.754 5.074 4.320 0.000 0.000 0.324 358 A C 0.298 177.939 177.584 0.095 0.000 1.170 358 A CA -1.242 50.839 52.037 0.074 0.000 0.810 358 A CB 0.755 19.863 19.000 0.181 0.000 1.198 358 A HN 1.021 nan 8.150 nan 0.000 0.484 359 R N 2.184 122.722 120.500 0.063 0.000 2.265 359 R HA 0.654 4.994 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 0.895 31.209 30.300 0.025 0.000 1.077 359 R HN 0.461 nan 8.270 nan 0.000 0.454 360 L N 2.186 123.426 121.223 0.029 0.000 2.360 360 L HA 0.548 4.888 4.340 0.000 0.000 0.271 360 L C -0.898 175.968 176.870 -0.006 0.000 1.057 360 L CA -0.323 54.519 54.840 0.004 0.000 0.803 360 L CB 1.519 43.578 42.059 -0.001 0.000 1.207 360 L HN 0.910 nan 8.230 nan 0.000 0.445 361 N N 2.358 121.045 118.700 -0.021 0.000 2.504 361 N HA 0.785 5.525 4.740 0.000 0.000 0.268 361 N C -2.088 173.404 175.510 -0.030 0.000 1.184 361 N CA 0.160 53.198 53.050 -0.020 0.000 0.875 361 N CB 2.254 40.732 38.487 -0.015 0.000 1.630 361 N HN 0.998 nan 8.380 nan 0.000 0.486 362 A N 1.654 124.458 122.820 -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 51.272 52.037 -0.030 0.000 0.665 362 A CB 1.133 20.113 19.000 -0.034 0.000 1.279 362 A HN 0.587 nan 8.150 nan 0.000 0.423 363 N N 0.727 119.411 118.700 -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 1.429 39.907 38.487 -0.015 0.000 1.160 363 N HN 0.722 nan 8.380 nan 0.000 0.495 364 I N -0.871 119.663 120.570 -0.060 0.000 3.002 364 I HA 0.689 4.859 4.170 0.000 0.000 0.310 364 I C -0.471 175.574 176.117 -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 39.665 38.000 -0.166 0.000 1.226 364 I HN 0.279 nan 8.210 nan 0.000 0.443 365 R N 2.490 122.916 120.500 -0.123 0.000 2.574 365 R HA 0.534 4.874 4.340 0.000 0.000 0.288 365 R C -1.814 174.394 176.300 -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 1.070 121.389 120.300 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 1.399 39.753 38.460 -0.176 0.000 1.293 366 Y HN 0.355 nan 8.280 nan 0.000 0.557 367 V N 4.104 123.866 119.914 -0.252 0.000 2.655 367 V HA 0.324 4.444 4.120 0.000 0.000 0.301 367 V C -1.222 174.584 176.094 -0.480 0.000 1.082 367 V CA -0.852 61.157 62.300 -0.485 0.000 0.899 367 V CB 1.649 32.877 31.823 -0.992 0.000 1.014 367 V HN 0.865 nan 8.190 nan 0.000 0.429 368 N N 3.625 122.133 118.700 -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 53.840 53.050 -0.266 0.000 0.978 368 N CB 1.951 40.312 38.487 -0.209 0.000 1.106 368 N HN 0.697 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 0.323 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 1.239 109.934 108.800 -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 1.404 46.377 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 0.348 175.055 174.700 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 0.479 176.706 176.117 0.184 0.000 0.992 374 I CA -0.673 60.758 61.300 0.217 0.000 1.149 374 I CB 1.655 39.630 38.000 -0.041 0.000 1.315 374 I HN 0.305 nan 8.210 nan 0.000 0.446 375 Y N 4.365 124.748 120.300 0.139 0.000 2.462 375 Y HA 0.054 4.604 4.550 0.000 0.000 0.261 375 Y C 1.301 177.243 175.900 0.071 0.000 1.146 375 Y CA -0.157 58.004 58.100 0.102 0.000 1.283 375 Y CB -0.001 38.524 38.460 0.108 0.000 1.090 375 Y HN 0.677 nan 8.280 nan 0.000 0.526 376 N N -2.069 116.736 118.700 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 -0.221 nan 8.380 nan 0.000 0.966 377 V N 2.869 122.795 119.914 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 -0.031 62.249 62.300 -0.033 0.000 1.091 377 V CB -0.632 31.201 31.823 0.016 0.000 0.960 377 V HN 0.213 nan 8.190 nan 0.000 0.476 378 L N 8.409 129.476 121.223 -0.259 0.000 2.468 378 L HA 0.461 4.801 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 -1.468 53.084 54.840 -0.479 0.000 0.809 378 L CB 0.004 41.523 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 -0.931 176.325 177.300 -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 32.015 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 0.190 4.540 4.350 0.000 0.000 0.347 380 T C 0.251 174.996 174.700 0.074 0.000 1.567 380 T CA -0.121 62.005 62.100 0.044 0.000 1.169 380 T CB -0.771 68.120 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 0.279 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 5.479 121.211 115.700 0.053 0.000 2.449 382 S HA 0.521 4.991 4.470 0.000 0.000 0.310 382 S C -0.412 174.205 174.600 0.028 0.000 1.096 382 S CA -1.015 57.207 58.200 0.037 0.000 1.095 382 S CB 1.041 64.261 63.200 0.033 0.000 1.007 382 S HN 0.807 nan 8.310 nan 0.000 0.474 383 L N 4.470 125.705 121.223 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 54.399 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 5.340 125.260 119.914 0.010 0.000 2.919 384 V HA 0.482 4.602 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 61.483 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 3.112 124.338 121.223 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 56.143 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 4.517 113.314 108.800 -0.006 0.000 2.545 386 G HA2 -0.237 3.723 3.960 0.000 0.000 0.240 386 G HA3 -0.237 3.723 3.960 0.000 0.000 0.240 386 G C 0.386 175.279 174.900 -0.012 0.000 1.172 386 G CA 0.125 45.218 45.100 -0.011 0.000 0.949 386 G HN 0.610 nan 8.290 nan 0.000 0.574 387 K N 1.214 121.606 120.400 -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 -0.320 52.727 53.050 -0.006 0.000 0.743 388 N CB -0.034 38.447 38.487 -0.010 0.000 1.044 388 N HN -0.148 nan 8.380 nan 0.000 0.519 389 Q N 2.031 121.832 119.800 0.001 0.000 2.337 389 Q HA 0.118 4.458 4.340 0.000 0.000 0.255 389 Q C -0.335 175.671 176.000 0.009 0.000 1.205 389 Q CA 0.329 56.136 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 -0.355 114.206 114.554 0.011 0.000 2.814 390 T HA 0.261 4.611 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 -0.557 61.550 62.100 0.013 0.000 1.123 390 T CB 0.639 69.515 68.868 0.013 0.000 0.902 390 T HN 0.518 nan 8.240 nan 0.000 0.528 391 L N 1.912 123.144 121.223 0.015 0.000 2.477 391 L HA 0.516 4.856 4.340 0.000 0.000 0.220 391 L C 1.247 178.127 176.870 0.017 0.000 1.106 391 L CA 0.176 55.027 54.840 0.018 0.000 0.851 391 L CB -0.382 41.686 42.059 0.015 0.000 0.994 391 L HN 1.031 nan 8.230 nan 0.000 0.462 392 A N -0.538 122.291 122.820 0.016 0.000 2.441 392 A HA 0.485 4.805 4.320 0.000 0.000 0.295 392 A C -0.845 176.750 177.584 0.019 0.000 0.992 392 A CA -0.170 51.877 52.037 0.017 0.000 0.603 392 A CB 0.413 19.422 19.000 0.015 0.000 1.385 392 A HN -0.029 nan 8.150 nan 0.000 0.470 393 T N 0.138 114.706 114.554 0.022 0.000 3.038 393 T HA 0.591 4.941 4.350 0.000 0.000 0.344 393 T C -0.261 174.459 174.700 0.034 0.000 1.054 393 T CA -0.056 62.061 62.100 0.028 0.000 1.092 393 T CB -0.384 68.500 68.868 0.027 0.000 1.031 393 T HN 1.470 nan 8.240 nan 0.000 0.482 394 I N 0.733 121.328 120.570 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 -0.483 60.850 61.300 0.057 0.000 1.375 394 I CB 0.885 38.914 38.000 0.050 0.000 1.407 394 I HN 0.661 nan 8.210 nan 0.000 0.516 395 K N 5.751 126.191 120.400 0.067 0.000 3.200 395 K HA 0.485 4.805 4.320 0.000 0.000 0.179 395 K C -0.447 176.167 176.600 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 33.455 32.500 0.026 0.000 1.051 395 K HN 0.903 nan 8.250 nan 0.000 0.594 396 A N 2.635 125.477 122.820 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 0.441 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 1.243 121.640 120.400 -0.005 0.000 2.611 397 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 0.830 57.113 56.287 -0.007 0.000 1.029 397 K CB 0.162 32.665 32.500 0.005 0.000 0.862 397 K HN 0.707 nan 8.250 nan 0.000 0.501 398 E N 2.007 122.200 120.200 -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 -0.173 56.219 56.400 -0.013 0.000 0.878 398 E CB 0.537 30.236 29.700 -0.002 0.000 1.066 398 E HN 0.554 nan 8.360 nan 0.000 0.406 399 N N 1.107 119.812 118.700 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 1.606 54.670 53.050 0.023 0.000 1.064 399 N CB -0.620 37.881 38.487 0.023 0.000 1.029 399 N HN 0.668 nan 8.380 nan 0.000 0.619 400 Q N 0.830 120.640 119.800 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 57.249 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 -3.033 118.215 121.223 0.042 0.000 2.334 401 L HA 0.521 4.861 4.340 0.000 0.000 0.273 401 L C 0.020 176.936 176.870 0.078 0.000 1.013 401 L CA -0.251 54.636 54.840 0.079 0.000 0.816 401 L CB 2.256 44.385 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 63.208 63.200 0.070 0.000 0.921 402 S HN 0.795 nan 8.310 nan 0.000 0.516 403 Q N 1.021 120.872 119.800 0.084 0.000 2.524 403 Q HA 0.328 4.668 4.340 0.000 0.000 0.246 403 Q C -0.586 175.418 176.000 0.007 0.000 1.063 403 Q CA 0.542 56.369 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 0.926 121.440 120.570 -0.094 0.000 2.441 404 I HA 0.173 4.343 4.170 0.000 0.000 0.295 404 I C -0.717 175.329 176.117 -0.117 0.000 0.994 404 I CA -0.551 60.614 61.300 -0.225 0.000 1.144 404 I CB 1.374 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 6.797 127.960 121.223 -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 -0.096 0.000 1.204 405 L CA -0.177 54.634 54.840 -0.048 0.000 1.153 405 L CB -0.914 41.101 42.059 -0.074 0.000 1.415 405 L HN 0.729 nan 8.230 nan 0.000 0.406 406 A N 3.959 126.724 122.820 -0.092 0.000 2.366 406 A HA 0.525 4.845 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 -0.849 51.148 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 0.526 nan 8.150 nan 0.000 0.499 407 P HA 0.016 nan 4.420 nan 0.000 0.271 407 P C -0.364 176.915 177.300 -0.035 0.000 1.233 407 P CA -0.179 62.892 63.100 -0.049 0.000 0.789 407 P CB 0.163 31.847 31.700 -0.026 0.000 0.951 408 N N 0.893 119.570 118.700 -0.039 0.000 2.759 408 N HA -0.261 4.479 4.740 0.000 0.000 0.277 408 N C -0.457 175.071 175.510 0.030 0.000 0.982 408 N CA 1.160 54.206 53.050 -0.007 0.000 0.833 408 N CB -1.441 37.064 38.487 0.029 0.000 0.927 408 N HN 0.477 nan 8.380 nan 0.000 0.573 409 N N 0.574 119.277 118.700 0.004 0.000 2.697 409 N HA 0.118 4.858 4.740 0.000 0.000 0.271 409 N C -1.386 174.163 175.510 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 2.915 123.188 120.300 -0.045 0.000 2.717 410 Y HA -0.019 4.531 4.550 0.000 0.000 0.330 410 Y C 1.631 177.519 175.900 -0.019 0.000 1.217 410 Y CA 0.221 58.302 58.100 -0.032 0.000 1.506 410 Y CB 0.107 38.546 38.460 -0.035 0.000 1.268 410 Y HN 0.587 nan 8.280 nan 0.000 0.561 411 Y N 5.984 126.312 120.300 0.048 0.000 1.974 411 Y HA -0.152 4.398 4.550 0.000 0.000 0.255 411 Y C -1.106 174.830 175.900 0.059 0.000 1.125 411 Y CA 0.859 58.986 58.100 0.044 0.000 1.085 411 Y CB -1.518 37.008 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 0.407 63.287 63.100 -0.367 0.000 1.199 412 P CB -0.177 31.526 31.700 0.005 0.000 1.850 413 S N 4.048 119.615 115.700 -0.220 0.000 4.273 413 S HA -0.151 4.319 4.470 0.000 0.000 0.512 413 S C 1.650 176.199 174.600 -0.086 0.000 1.063 413 S CA 0.157 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 2.788 123.137 120.400 -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 1.860 58.067 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 0.124 4.864 4.740 0.000 0.000 0.243 415 N C 0.218 175.692 175.510 -0.060 0.000 1.137 415 N CA -0.075 52.935 53.050 -0.066 0.000 0.862 415 N CB 0.142 38.595 38.487 -0.057 0.000 1.116 415 N HN -0.002 nan 8.380 nan 0.000 0.499 416 L N -1.716 119.469 121.223 -0.064 0.000 2.218 416 L HA 0.763 5.103 4.340 0.000 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 0.707 123.510 122.820 -0.029 0.000 2.260 417 A HA 0.654 4.974 4.320 0.000 0.000 0.312 417 A C -2.451 175.135 177.584 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 18.664 19.000 -0.004 0.000 1.158 417 A HN 0.289 nan 8.150 nan 0.000 0.542 418 P HA 0.065 nan 4.420 nan 0.000 0.264 418 P C 0.052 177.372 177.300 0.033 0.000 1.193 418 P CA 0.124 63.237 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 1.826 122.433 120.570 0.062 0.000 2.872 419 I HA 0.085 4.255 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 0.409 61.743 61.300 0.057 0.000 1.424 419 I CB 0.426 38.473 38.000 0.079 0.000 1.351 419 I HN 0.362 nan 8.210 nan 0.000 0.592 420 A N 7.676 130.502 122.820 0.011 0.000 2.318 420 A HA 0.601 4.921 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 19.851 19.000 0.001 0.000 1.194 420 A HN 0.645 nan 8.150 nan 0.000 0.479 421 L N 1.530 122.744 121.223 -0.015 0.000 2.483 421 L HA 0.002 4.342 4.340 0.000 0.000 0.277 421 L C 0.493 177.362 176.870 -0.000 0.000 1.248 421 L CA -0.461 54.373 54.840 -0.010 0.000 0.825 421 L CB 0.090 42.139 42.059 -0.016 0.000 1.096 421 L HN 0.745 nan 8.230 nan 0.000 0.512 422 N N 2.018 120.721 118.700 0.005 0.000 3.054 422 N HA -0.195 4.545 4.740 0.000 0.000 0.305 422 N C 0.111 175.625 175.510 0.006 0.000 1.084 422 N CA 1.053 54.108 53.050 0.008 0.000 0.842 422 N CB -0.171 38.321 38.487 0.008 0.000 0.953 422 N HN 0.718 nan 8.380 nan 0.000 0.625 423 A N 0.789 123.613 122.820 0.008 0.000 2.502 423 A HA 0.181 4.501 4.320 0.000 0.000 0.253 423 A C 0.203 177.793 177.584 0.010 0.000 0.938 423 A CA -0.212 51.829 52.037 0.006 0.000 1.086 423 A CB 0.652 19.653 19.000 0.003 0.000 1.176 423 A HN 0.444 nan 8.150 nan 0.000 0.499 429 S N -0.819 114.887 115.700 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 -2.709 171.998 174.700 0.013 0.000 1.092 430 T CA -1.302 60.805 62.100 0.012 0.000 1.080 430 T CB 1.387 70.263 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 -0.386 176.923 177.300 0.016 0.000 1.377 431 P CA -0.554 62.554 63.100 0.013 0.000 0.793 431 P CB 0.401 32.109 31.700 0.013 0.000 1.813 432 I N -0.716 119.865 120.570 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 1.134 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 0.471 4.821 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 -0.082 62.043 62.100 0.042 0.000 1.124 433 T CB 0.870 69.759 68.868 0.035 0.000 0.931 433 T HN 0.551 nan 8.240 nan 0.000 0.531 434 M N 4.284 123.931 119.600 0.078 0.000 2.221 434 M HA 0.284 4.764 4.480 0.000 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 1.117 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 2.518 121.293 118.700 0.126 0.000 2.408 435 N HA 0.127 4.867 4.740 0.000 0.000 0.260 435 N C 0.473 176.109 175.510 0.209 0.000 1.242 435 N CA -0.299 52.836 53.050 0.142 0.000 0.959 435 N CB 0.366 38.921 38.487 0.114 0.000 1.201 435 N HN 0.600 nan 8.380 nan 0.000 0.511 436 Y N 0.640 120.977 120.300 0.061 0.000 2.102 436 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 436 Y C 1.440 177.425 175.900 0.142 0.000 1.178 436 Y CA 2.202 60.347 58.100 0.074 0.000 1.146 436 Y CB -0.666 37.808 38.460 0.022 0.000 0.968 436 Y HN 0.704 nan 8.280 nan 0.000 0.504 437 N N -0.728 118.060 118.700 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 1.344 54.426 53.050 0.053 0.000 0.853 437 N CB -0.220 38.317 38.487 0.082 0.000 1.008 437 N HN 0.570 nan 8.380 nan 0.000 0.424 438 Q N 0.469 120.322 119.800 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 56.978 55.803 0.083 0.000 0.832 438 Q CB -0.363 28.431 28.738 0.094 0.000 0.897 438 Q HN 0.334 nan 8.270 nan 0.000 0.427 439 F N 1.537 121.491 119.950 0.007 0.000 2.225 439 F HA -0.260 4.267 4.527 -0.000 0.000 0.302 439 F C 1.815 177.627 175.800 0.020 0.000 1.068 439 F CA 0.893 58.914 58.000 0.036 0.000 1.327 439 F CB -0.085 38.942 39.000 0.045 0.000 1.043 439 F HN 0.058 nan 8.300 nan 0.000 0.506 440 L N 0.624 121.924 121.223 0.127 0.000 2.023 440 L HA -0.133 4.207 4.340 0.000 0.000 0.205 440 L C 2.298 179.140 176.870 -0.046 0.000 1.073 440 L CA 1.898 56.730 54.840 -0.014 0.000 0.745 440 L CB -1.112 40.856 42.059 -0.152 0.000 0.900 440 L HN 0.162 nan 8.230 nan 0.000 0.435 441 E N -0.610 119.572 120.200 -0.031 0.000 2.049 441 E HA -0.302 4.048 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 1.616 57.994 56.400 -0.037 0.000 0.809 441 E CB -0.482 29.208 29.700 -0.018 0.000 0.749 441 E HN 0.375 nan 8.360 nan 0.000 0.450 442 L N 1.777 122.984 121.223 -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 2.184 57.030 54.840 0.010 0.000 0.769 442 L CB -0.514 41.523 42.059 -0.036 0.000 0.890 442 L HN 0.146 nan 8.230 nan 0.000 0.435 443 E N -0.725 119.452 120.200 -0.039 0.000 2.106 443 E HA -0.289 4.061 4.350 0.000 0.000 0.192 443 E C 2.251 178.644 176.600 -0.345 0.000 0.984 443 E CA 1.185 57.307 56.400 -0.463 0.000 0.806 443 E CB -0.192 29.161 29.700 -0.580 0.000 0.750 443 E HN 0.535 nan 8.360 nan 0.000 0.458 444 K N -0.225 120.057 120.400 -0.196 0.000 2.280 444 K HA -0.119 4.201 4.320 0.000 0.000 0.202 444 K C 1.645 178.164 176.600 -0.135 0.000 1.047 444 K CA 1.751 57.943 56.287 -0.159 0.000 0.942 444 K CB 0.075 32.510 32.500 -0.107 0.000 0.739 444 K HN 0.278 nan 8.250 nan 0.000 0.457 445 T N -4.049 110.443 114.554 -0.103 0.000 2.966 445 T HA 0.180 4.530 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 0.153 68.992 68.868 -0.049 0.000 1.186 445 T HN 0.150 nan 8.240 nan 0.000 0.505 446 K N 1.881 122.276 120.400 -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 1.057 57.401 56.287 0.093 0.000 0.748 446 K CB -1.674 30.878 32.500 0.087 0.000 1.247 446 K HN 0.910 nan 8.250 nan 0.000 0.482 447 Q N -0.445 119.374 119.800 0.032 0.000 2.309 447 Q HA 0.695 5.035 4.340 0.000 0.000 0.273 447 Q C -1.124 174.880 176.000 0.007 0.000 1.040 447 Q CA -1.182 54.630 55.803 0.015 0.000 0.834 447 Q CB 1.693 30.429 28.738 -0.003 0.000 1.345 447 Q HN 0.132 nan 8.270 nan 0.000 0.414 448 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 -0.343 176.527 176.870 -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 0.760 121.260 120.500 -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 55.451 56.100 0.001 0.000 0.918 449 R CB 1.675 31.976 30.300 0.001 0.000 1.175 449 R HN 0.549 nan 8.270 nan 0.000 0.464 450 L N 3.570 124.799 121.223 0.011 0.000 2.377 450 L HA 0.386 4.726 4.340 0.000 0.000 0.270 450 L C -1.296 175.594 176.870 0.034 0.000 0.991 450 L CA -0.815 54.038 54.840 0.022 0.000 0.851 450 L CB 1.984 44.057 42.059 0.023 0.000 1.218 450 L HN 0.589 nan 8.230 nan 0.000 0.420 451 D N 1.391 121.814 120.400 0.038 0.000 2.168 451 D HA 0.566 5.206 4.640 0.000 0.000 0.246 451 D C -0.437 175.902 176.300 0.065 0.000 1.050 451 D CA 0.090 54.119 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 0.275 nan 8.370 nan 0.000 0.453 452 T N 1.141 115.743 114.554 0.080 0.000 2.861 452 T HA 0.370 4.720 4.350 0.000 0.000 0.287 452 T C -0.318 174.444 174.700 0.103 0.000 1.003 452 T CA -1.002 61.158 62.100 0.100 0.000 0.977 452 T CB 1.375 70.316 68.868 0.121 0.000 0.996 452 T HN 0.375 nan 8.240 nan 0.000 0.448 453 D N 1.691 122.153 120.400 0.103 0.000 2.289 453 D HA 0.075 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 -0.163 53.894 54.000 0.095 0.000 1.019 453 D CB 0.589 41.435 40.800 0.076 0.000 1.126 453 D HN 0.525 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 -0.235 175.592 176.000 -0.287 0.000 0.798 454 Q CA -0.256 55.464 55.803 -0.137 0.000 0.987 454 Q CB 1.547 30.138 28.738 -0.244 0.000 1.161 454 Q HN 0.318 nan 8.270 nan 0.000 0.480 455 V N 2.187 122.126 119.914 0.043 0.000 2.400 455 V HA 0.068 4.188 4.120 0.000 0.000 0.263 455 V C -0.860 175.443 176.094 0.347 0.000 1.026 455 V CA 0.388 62.748 62.300 0.099 0.000 1.077 455 V CB -0.684 31.190 31.823 0.085 0.000 1.054 455 V HN 0.142 nan 8.190 nan 0.000 0.477 456 Y N 4.524 124.870 120.300 0.076 0.000 2.496 456 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 456 Y C 1.285 177.297 175.900 0.186 0.000 1.140 456 Y CA -1.019 57.128 58.100 0.079 0.000 1.166 456 Y CB 1.545 40.009 38.460 0.006 0.000 1.249 456 Y HN 0.669 nan 8.280 nan 0.000 0.479 457 G N 0.982 109.978 108.800 0.328 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 -0.579 44.671 45.100 0.250 0.000 0.916 457 G HN 0.778 nan 8.290 nan 0.000 0.564 458 N N -1.540 117.255 118.700 0.158 0.000 2.235 458 N HA 0.159 4.899 4.740 0.000 0.000 0.231 458 N C -0.001 175.524 175.510 0.026 0.000 1.330 458 N CA -0.064 53.011 53.050 0.043 0.000 0.898 458 N CB 0.561 39.040 38.487 -0.014 0.000 1.151 458 N HN 0.281 nan 8.380 nan 0.000 0.472 459 I N 0.103 120.554 120.570 -0.198 0.000 2.607 459 I HA 0.376 4.546 4.170 0.000 0.000 0.305 459 I C -0.100 175.869 176.117 -0.247 0.000 0.995 459 I CA -0.938 60.202 61.300 -0.267 0.000 1.148 459 I CB 1.658 39.237 38.000 -0.701 0.000 1.323 459 I HN 0.443 nan 8.210 nan 0.000 0.461 460 A N 3.643 126.317 122.820 -0.244 0.000 2.252 460 A HA 0.589 4.909 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 -0.333 0.000 0.900 460 A CB 0.743 19.305 19.000 -0.730 0.000 1.157 460 A HN 0.716 nan 8.150 nan 0.000 0.536 461 T N 1.072 115.545 114.554 -0.135 0.000 2.927 461 T HA 0.546 4.896 4.350 0.000 0.000 0.286 461 T C -0.282 174.465 174.700 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 1.647 121.946 120.300 -0.002 0.000 2.262 462 Y HA 0.493 5.043 4.550 0.000 0.000 0.368 462 Y C 0.524 176.444 175.900 0.032 0.000 1.352 462 Y CA -0.432 57.685 58.100 0.029 0.000 1.760 462 Y CB 0.543 39.028 38.460 0.042 0.000 1.627 462 Y HN 0.755 nan 8.280 nan 0.000 0.606 463 N N 1.236 119.604 118.700 -0.552 0.000 3.304 463 N HA 0.026 4.766 4.740 0.000 0.000 0.187 463 N C 0.169 175.586 175.510 -0.155 0.000 1.482 463 N CA -0.013 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 0.588 nan 8.380 nan 0.000 0.624 464 F N 0.047 119.825 119.950 -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 -0.092 0.000 1.084 464 F CA 1.018 58.975 58.000 -0.072 0.000 1.236 464 F CB -0.363 38.719 39.000 0.137 0.000 0.984 464 F HN 0.247 nan 8.300 nan 0.000 0.488 465 E N 2.145 122.247 120.200 -0.162 0.000 2.110 465 E HA -0.289 4.061 4.350 0.000 0.000 0.225 465 E C 1.178 177.688 176.600 -0.149 0.000 1.063 465 E CA 2.364 58.574 56.400 -0.318 0.000 0.906 465 E CB -0.868 28.693 29.700 -0.230 0.000 0.795 465 E HN 0.775 nan 8.360 nan 0.000 0.479 466 N N -1.406 117.230 118.700 -0.107 0.000 2.351 466 N HA 0.227 4.967 4.740 0.000 0.000 0.254 466 N C 0.236 175.688 175.510 -0.096 0.000 1.241 466 N CA 0.531 53.532 53.050 -0.082 0.000 0.883 466 N CB 0.710 39.158 38.487 -0.064 0.000 1.202 466 N HN 0.173 nan 8.380 nan 0.000 0.512 467 G N 1.010 109.708 108.800 -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 -0.285 174.498 174.900 -0.195 0.000 0.910 467 G CA 0.444 45.381 45.100 -0.272 0.000 1.267 467 G HN 0.712 nan 8.290 nan 0.000 0.476 468 R N -0.482 119.861 120.500 -0.261 0.000 2.803 468 R HA 0.616 4.956 4.340 0.000 0.000 0.276 468 R C -0.416 175.837 176.300 -0.078 0.000 0.978 468 R CA -0.921 55.116 56.100 -0.105 0.000 0.939 468 R CB 1.701 31.959 30.300 -0.070 0.000 1.179 468 R HN 0.103 nan 8.270 nan 0.000 0.472 469 V N 4.450 124.372 119.914 0.013 0.000 2.334 469 V HA 0.380 4.500 4.120 0.000 0.000 0.267 469 V C 0.189 176.269 176.094 -0.024 0.000 1.040 469 V CA -0.329 61.993 62.300 0.038 0.000 0.866 469 V CB 0.837 32.713 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 -1.383 174.832 176.300 -0.142 0.000 0.996 470 R CA -0.663 55.388 56.100 -0.083 0.000 0.977 470 R CB 2.194 32.456 30.300 -0.064 0.000 1.168 470 R HN 0.434 nan 8.270 nan 0.000 0.482 471 V N 3.061 122.891 119.914 -0.139 0.000 2.288 471 V HA 0.113 4.233 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 0.707 32.455 31.823 -0.126 0.000 1.064 471 V HN 0.730 nan 8.190 nan 0.000 0.472 472 D N 3.675 123.995 120.400 -0.135 0.000 2.338 472 D HA 0.082 4.722 4.640 0.000 0.000 0.255 472 D C 1.622 177.858 176.300 -0.107 0.000 1.237 472 D CA 0.329 54.258 54.000 -0.119 0.000 0.883 472 D CB 1.512 42.224 40.800 -0.146 0.000 1.087 472 D HN 0.671 nan 8.370 nan 0.000 0.485 473 T N 0.361 114.870 114.554 -0.076 0.000 3.025 473 T HA -0.034 4.316 4.350 0.000 0.000 0.270 473 T C 1.746 176.403 174.700 -0.070 0.000 1.126 473 T CA 0.563 62.628 62.100 -0.058 0.000 1.105 473 T CB -0.127 68.718 68.868 -0.039 0.000 0.884 473 T HN 0.375 nan 8.240 nan 0.000 0.522 474 G N 0.185 108.930 108.800 -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 44.734 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 1.492 120.081 118.700 -0.185 0.000 2.321 476 N HA 0.241 4.981 4.740 0.000 0.000 0.299 476 N C 0.462 175.902 175.510 -0.116 0.000 1.048 476 N CA -0.732 52.236 53.050 -0.136 0.000 0.836 476 N CB 0.877 39.355 38.487 -0.014 0.000 1.269 476 N HN 0.572 nan 8.380 nan 0.000 0.486 477 W N 1.930 123.235 121.300 0.009 0.000 2.290 477 W HA -0.192 4.468 4.660 -0.000 0.000 0.311 477 W C 2.252 178.743 176.519 -0.045 0.000 1.238 477 W CA 0.972 58.313 57.345 -0.007 0.000 1.255 477 W CB -0.665 28.787 29.460 -0.013 0.000 1.145 477 W HN 0.521 nan 8.180 nan 0.000 0.506 478 S N -0.054 115.740 115.700 0.157 0.000 2.461 478 S HA -0.240 4.230 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 1.798 60.036 58.200 0.063 0.000 0.976 478 S CB -0.334 62.891 63.200 0.042 0.000 0.763 478 S HN 0.482 nan 8.310 nan 0.000 0.508 479 E N -0.009 120.204 120.200 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 0.489 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 2.723 122.633 119.914 -0.006 0.000 2.154 480 V HA 0.179 4.299 4.120 0.000 0.000 0.265 480 V C 0.333 176.511 176.094 0.141 0.000 1.293 480 V CA 0.268 62.577 62.300 0.015 0.000 1.205 480 V CB 0.519 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 2.355 123.667 121.223 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 0.107 0.000 1.071 481 L CA 0.427 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 1.267 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 -0.488 119.329 119.800 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 -1.616 27.136 28.738 0.023 0.000 0.920 483 Q HN 0.283 nan 8.270 nan 0.000 0.415 484 I N 1.403 121.968 120.570 -0.009 0.000 2.113 484 I HA -0.315 3.855 4.170 0.000 0.000 0.242 484 I C 2.366 178.427 176.117 -0.094 0.000 1.064 484 I CA 1.686 62.936 61.300 -0.082 0.000 1.320 484 I CB -0.714 37.174 38.000 -0.187 0.000 1.028 484 I HN 0.298 nan 8.210 nan 0.000 0.406 485 Q N -0.233 119.535 119.800 -0.054 0.000 2.369 485 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 485 Q C 1.313 177.314 176.000 0.003 0.000 0.963 485 Q CA 0.742 56.536 55.803 -0.016 0.000 0.894 485 Q CB -0.045 28.714 28.738 0.034 0.000 0.965 485 Q HN 0.518 nan 8.270 nan 0.000 0.475 486 E N 0.222 120.422 120.200 0.000 0.000 2.481 486 E HA 0.013 4.363 4.350 0.000 0.000 0.198 486 E C 0.577 177.177 176.600 -0.000 0.000 1.027 486 E CA 0.533 56.937 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 0.309 nan 8.360 nan 0.000 0.482 487 T N -1.733 112.815 114.554 -0.010 0.000 3.967 487 T HA 0.235 4.585 4.350 0.000 0.000 0.262 487 T C 0.031 174.718 174.700 -0.022 0.000 0.966 487 T CA -0.345 61.749 62.100 -0.010 0.000 1.169 487 T CB -0.169 68.697 68.868 -0.003 0.000 1.038 487 T HN 0.009 nan 8.240 nan 0.000 0.541 488 T N -1.638 112.899 114.554 -0.027 0.000 2.665 488 T HA 0.829 5.179 4.350 0.000 0.000 0.303 488 T C -1.338 173.349 174.700 -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 0.800 nan 8.240 nan 0.000 0.492 489 A N 0.813 123.617 122.820 -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 2.980 123.506 120.500 0.044 0.000 2.346 490 R HA 0.640 4.980 4.340 0.000 0.000 0.311 490 R C -1.576 174.761 176.300 0.061 0.000 0.983 490 R CA -0.307 55.825 56.100 0.055 0.000 0.880 490 R CB 0.519 30.868 30.300 0.082 0.000 1.100 490 R HN 0.716 nan 8.270 nan 0.000 0.453 491 I N 5.916 126.535 120.570 0.082 0.000 2.478 491 I HA 0.293 4.463 4.170 0.000 0.000 0.287 491 I C -0.303 175.900 176.117 0.143 0.000 1.042 491 I CA -0.881 60.484 61.300 0.108 0.000 1.067 491 I CB 2.067 40.204 38.000 0.229 0.000 1.233 491 I HN 0.374 nan 8.210 nan 0.000 0.431 492 I N 6.749 127.259 120.570 -0.100 0.000 2.306 492 I HA 0.296 4.466 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 -0.234 60.950 61.300 -0.194 0.000 1.221 492 I CB 0.497 38.195 38.000 -0.503 0.000 1.385 492 I HN 0.354 nan 8.210 nan 0.000 0.472 493 F N 7.823 127.504 119.950 -0.449 0.000 2.538 493 F HA 0.528 5.055 4.527 0.000 0.000 0.325 493 F C -0.130 175.430 175.800 -0.401 0.000 1.066 493 F CA -0.995 56.591 58.000 -0.690 0.000 0.946 493 F CB 1.618 39.661 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 -0.167 174.713 175.510 -1.051 0.000 1.562 494 N CA -0.216 52.314 53.050 -0.867 0.000 0.788 494 N CB 0.653 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 1.277 109.186 108.800 -1.486 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 1.155 176.078 174.900 0.039 0.000 1.126 495 G CA -0.070 44.664 45.100 -0.611 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 1.343 57.729 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 -2.575 117.817 120.400 -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 -0.029 0.000 0.956 497 D CB 0.393 41.184 40.800 -0.015 0.000 1.470 497 D HN -0.243 nan 8.370 nan 0.000 0.598 498 L N 0.568 121.721 121.223 -0.116 0.000 2.693 498 L HA 0.267 4.607 4.340 0.000 0.000 0.235 498 L C -0.189 176.606 176.870 -0.125 0.000 1.127 498 L CA 0.240 54.986 54.840 -0.156 0.000 0.914 498 L CB -1.176 40.731 42.059 -0.253 0.000 1.193 498 L HN 0.086 nan 8.230 nan 0.000 0.502 499 N N 1.176 119.811 118.700 -0.107 0.000 2.408 499 N HA 0.237 4.977 4.740 0.000 0.000 0.257 499 N C -0.108 175.326 175.510 -0.127 0.000 1.064 499 N CA -0.175 52.816 53.050 -0.098 0.000 0.952 499 N CB 0.763 39.218 38.487 -0.052 0.000 1.093 499 N HN 0.058 nan 8.380 nan 0.000 0.490 500 L N 1.963 123.096 121.223 -0.151 0.000 2.700 500 L HA -0.019 4.321 4.340 0.000 0.000 0.276 500 L C -0.197 176.598 176.870 -0.126 0.000 1.200 500 L CA 0.061 54.791 54.840 -0.183 0.000 0.951 500 L CB -0.562 41.370 42.059 -0.211 0.000 1.226 500 L HN 0.192 nan 8.230 nan 0.000 0.489 501 V N 3.765 123.628 119.914 -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 1.813 33.727 31.823 0.152 0.000 0.982 501 V HN 0.743 nan 8.190 nan 0.000 0.452 502 E N 4.176 124.418 120.200 0.069 0.000 2.212 502 E HA 0.725 5.075 4.350 0.000 0.000 0.270 502 E C -1.019 175.642 176.600 0.102 0.000 0.956 502 E CA -0.857 55.590 56.400 0.078 0.000 0.825 502 E CB 1.198 30.909 29.700 0.018 0.000 1.167 502 E HN 0.487 nan 8.360 nan 0.000 0.400 503 R N 2.210 122.769 120.500 0.098 0.000 2.604 503 R HA 0.355 4.695 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 55.424 56.100 -0.005 0.000 0.917 503 R CB 1.625 31.693 30.300 -0.387 0.000 1.252 503 R HN 0.630 nan 8.270 nan 0.000 0.456 504 R N 1.656 122.133 120.500 -0.038 0.000 2.599 504 R HA 0.589 4.929 4.340 0.000 0.000 0.295 504 R C -0.288 175.937 176.300 -0.124 0.000 0.963 504 R CA -0.949 55.092 56.100 -0.098 0.000 0.883 504 R CB 1.641 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 1.450 121.959 120.570 -0.101 0.000 2.525 505 I HA 0.265 4.435 4.170 0.000 0.000 0.301 505 I C 0.435 176.507 176.117 -0.076 0.000 0.992 505 I CA -0.414 60.823 61.300 -0.106 0.000 1.162 505 I CB 1.877 39.813 38.000 -0.106 0.000 1.332 505 I HN 0.690 nan 8.210 nan 0.000 0.458 506 A N 4.988 127.770 122.820 -0.064 0.000 2.993 506 A HA 0.544 4.864 4.320 0.000 0.000 0.281 506 A C 0.751 178.319 177.584 -0.027 0.000 1.847 506 A CA 0.099 52.116 52.037 -0.033 0.000 1.470 506 A CB -1.318 17.678 19.000 -0.006 0.000 1.028 506 A HN 0.805 nan 8.150 nan 0.000 0.604 507 A N 1.388 124.191 122.820 -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 0.373 52.397 52.037 -0.022 0.000 0.824 507 A CB 0.073 19.060 19.000 -0.021 0.000 1.238 507 A HN 1.852 nan 8.150 nan 0.000 0.507 508 V N -1.892 118.014 119.914 -0.013 0.000 2.962 508 V HA 0.702 4.822 4.120 0.000 0.000 0.313 508 V C -0.736 175.353 176.094 -0.008 0.000 1.099 508 V CA -1.050 61.245 62.300 -0.008 0.000 0.971 508 V CB 1.973 33.792 31.823 -0.007 0.000 1.028 508 V HN 0.869 nan 8.190 nan 0.000 0.430 509 N N 3.070 121.767 118.700 -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 -1.909 51.138 53.050 -0.005 0.000 0.845 509 N CB 3.096 41.581 38.487 -0.003 0.000 1.321 509 N HN 0.569 nan 8.380 nan 0.000 0.481 510 P HA -0.009 nan 4.420 nan 0.000 0.218 510 P C 0.812 178.109 177.300 -0.004 0.000 1.152 510 P CA 0.854 63.951 63.100 -0.006 0.000 0.826 510 P CB 0.430 32.125 31.700 -0.009 0.000 0.790 511 S N -0.487 115.210 115.700 -0.004 0.000 2.507 511 S HA -0.061 4.409 4.470 0.000 0.000 0.235 511 S C 0.845 175.444 174.600 -0.001 0.000 0.988 511 S CA 0.653 58.851 58.200 -0.003 0.000 0.944 511 S CB -0.711 62.486 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 -1.994 174.308 176.300 0.004 0.000 1.074 512 D CA -2.562 51.439 54.000 0.002 0.000 0.838 512 D CB 1.540 42.342 40.800 0.003 0.000 1.067 512 D HN -0.113 nan 8.370 nan 0.000 0.511 513 P HA -0.203 nan 4.420 nan 0.000 0.211 513 P C 1.676 178.982 177.300 0.009 0.000 1.181 513 P CA 0.603 63.706 63.100 0.006 0.000 0.929 513 P CB 0.137 31.840 31.700 0.006 0.000 0.789 514 L N 0.351 121.580 121.223 0.011 0.000 1.991 514 L HA -0.221 4.119 4.340 0.000 0.000 0.221 514 L C 1.745 178.624 176.870 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 -0.854 119.353 120.200 0.012 0.000 2.527 515 E HA -0.085 4.265 4.350 0.000 0.000 0.204 515 E C 1.408 178.013 176.600 0.008 0.000 1.132 515 E CA 0.931 57.337 56.400 0.011 0.000 0.905 515 E CB -0.406 29.298 29.700 0.007 0.000 0.875 515 E HN 0.630 nan 8.360 nan 0.000 0.548 516 T N -2.329 112.230 114.554 0.009 0.000 2.990 516 T HA 0.025 4.375 4.350 0.000 0.000 0.250 516 T C 1.463 176.169 174.700 0.011 0.000 1.041 516 T CA 0.361 62.465 62.100 0.007 0.000 1.010 516 T CB 0.312 69.183 68.868 0.006 0.000 1.003 516 T HN 0.078 nan 8.240 nan 0.000 0.499 517 T N 2.484 117.047 114.554 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 0.672 62.784 62.100 0.019 0.000 1.092 517 T CB -0.104 68.778 68.868 0.023 0.000 0.908 517 T HN 0.431 nan 8.240 nan 0.000 0.526 518 K N 2.006 122.417 120.400 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 2.678 123.074 120.400 -0.005 0.000 2.525 520 D HA 0.007 4.647 4.640 0.000 0.000 0.235 520 D C 0.084 176.375 176.300 -0.016 0.000 1.137 520 D CA 0.912 54.906 54.000 -0.010 0.000 0.868 520 D CB 0.452 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 1.664 121.252 119.600 -0.020 0.000 2.456 521 M HA 0.229 4.709 4.480 0.000 0.000 0.324 521 M C -0.587 175.696 176.300 -0.028 0.000 1.124 521 M CA -0.442 54.842 55.300 -0.027 0.000 0.959 521 M CB 1.959 34.540 32.600 -0.032 0.000 1.692 521 M HN 0.281 nan 8.290 nan 0.000 0.444 522 T N 2.125 116.662 114.554 -0.030 0.000 2.829 522 T HA 0.387 4.737 4.350 0.000 0.000 0.280 522 T C 0.637 175.320 174.700 -0.028 0.000 0.999 522 T CA -0.925 61.159 62.100 -0.028 0.000 0.983 522 T CB 1.154 70.008 68.868 -0.023 0.000 0.968 522 T HN 0.751 nan 8.240 nan 0.000 0.446 523 L N 2.431 123.643 121.223 -0.020 0.000 2.051 523 L HA -0.053 4.287 4.340 0.000 0.000 0.214 523 L C 2.444 179.296 176.870 -0.029 0.000 1.076 523 L CA 2.144 56.983 54.840 -0.002 0.000 0.758 523 L CB -0.833 41.253 42.059 0.045 0.000 0.890 523 L HN 0.946 nan 8.230 nan 0.000 0.433 524 K N -0.405 119.977 120.400 -0.030 0.000 1.965 524 K HA -0.303 4.017 4.320 0.000 0.000 0.218 524 K C 2.115 178.689 176.600 -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 0.275 120.459 120.200 -0.028 0.000 2.164 525 E HA -0.284 4.066 4.350 0.000 0.000 0.206 525 E C 1.565 178.134 176.600 -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 0.094 122.877 122.820 -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 1.818 53.810 52.037 -0.076 0.000 0.621 526 A CB -1.009 17.958 19.000 -0.055 0.000 0.835 526 A HN 0.321 nan 8.150 nan 0.000 0.445 527 L N -0.117 121.052 121.223 -0.089 0.000 2.556 527 L HA -0.177 4.163 4.340 0.000 0.000 0.230 527 L C 2.245 179.163 176.870 0.080 0.000 1.163 527 L CA 1.700 56.459 54.840 -0.134 0.000 0.819 527 L CB -0.450 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 -0.365 120.071 120.400 0.060 0.000 2.067 528 K HA 0.047 4.367 4.320 0.000 0.000 0.203 528 K C 1.967 178.622 176.600 0.091 0.000 1.048 528 K CA 1.414 57.778 56.287 0.127 0.000 0.954 528 K CB -0.035 32.507 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 2.390 178.425 176.117 -0.138 0.000 1.129 529 I CA 0.633 61.881 61.300 -0.086 0.000 1.455 529 I CB -0.478 37.364 38.000 -0.263 0.000 1.111 529 I HN -0.117 nan 8.210 nan 0.000 0.433 530 A N 1.768 124.465 122.820 -0.205 0.000 1.883 530 A HA -0.138 4.182 4.320 0.000 0.000 0.217 530 A C 1.863 179.026 177.584 -0.703 0.000 1.186 530 A CA 2.129 53.872 52.037 -0.491 0.000 0.624 530 A CB -0.845 17.823 19.000 -0.554 0.000 0.822 530 A HN 0.561 nan 8.150 nan 0.000 0.444 531 F N -3.385 116.600 119.950 0.058 0.000 2.640 531 F HA 0.451 4.978 4.527 -0.000 0.000 0.285 531 F C 1.689 177.646 175.800 0.262 0.000 1.031 531 F CA 0.561 58.650 58.000 0.149 0.000 1.240 531 F CB 0.567 39.611 39.000 0.072 0.000 1.011 531 F HN 0.384 nan 8.300 nan 0.000 0.656 532 G N -0.009 109.055 108.800 0.441 0.000 2.200 532 G HA2 -0.154 3.806 3.960 0.000 0.000 0.145 532 G HA3 -0.154 3.806 3.960 0.000 0.000 0.145 532 G C -0.122 174.977 174.900 0.330 0.000 1.021 532 G CA -0.923 44.375 45.100 0.330 0.000 0.720 532 G HN 0.003 nan 8.290 nan 0.000 0.494 533 F N 2.546 122.638 119.950 0.237 0.000 2.595 533 F HA 0.362 4.889 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 0.586 58.700 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 0.994 119.826 118.700 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 0.184 120.446 120.200 0.102 0.000 2.546 535 E HA 0.272 4.622 4.350 0.000 0.000 0.227 535 E C -1.759 174.883 176.600 0.069 0.000 1.009 535 E CA -1.513 54.942 56.400 0.092 0.000 0.813 535 E CB 1.308 31.058 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 1.240 64.368 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 -2.285 116.444 118.700 0.048 0.000 2.338 537 N HA 0.304 5.044 4.740 0.000 0.000 0.251 537 N C 0.369 175.907 175.510 0.047 0.000 1.199 537 N CA 0.463 53.539 53.050 0.042 0.000 0.879 537 N CB 0.861 39.370 38.487 0.037 0.000 1.159 537 N HN 0.149 nan 8.380 nan 0.000 0.514 538 G N 1.026 109.859 108.800 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 -0.430 174.512 174.900 0.070 0.000 0.990 538 G CA -0.568 44.566 45.100 0.058 0.000 0.646 538 G HN 0.383 nan 8.290 nan 0.000 0.517 539 N N 0.356 119.105 118.700 0.082 0.000 2.446 539 N HA 0.476 5.216 4.740 0.000 0.000 0.265 539 N C -0.412 175.183 175.510 0.142 0.000 0.975 539 N CA -0.822 52.291 53.050 0.105 0.000 0.928 539 N CB 1.883 40.429 38.487 0.098 0.000 1.160 539 N HN 0.117 nan 8.380 nan 0.000 0.495 540 L N 3.938 125.261 121.223 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 0.571 55.550 54.840 0.230 0.000 1.082 540 L CB -0.921 41.252 42.059 0.191 0.000 1.362 540 L HN 0.565 nan 8.230 nan 0.000 0.451 541 Q N 2.975 122.962 119.800 0.312 0.000 2.385 541 Q HA 0.391 4.731 4.340 0.000 0.000 0.262 541 Q C -1.397 174.695 176.000 0.154 0.000 1.050 541 Q CA -0.919 55.070 55.803 0.311 0.000 0.903 541 Q CB 1.405 30.258 28.738 0.192 0.000 1.325 541 Q HN 0.409 nan 8.270 nan 0.000 0.485 542 Y N 0.731 120.917 120.300 -0.192 0.000 2.426 542 Y HA 0.205 4.755 4.550 0.000 0.000 0.325 542 Y C -0.618 175.182 175.900 -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 38.598 38.460 -1.233 0.000 1.104 542 Y HN 0.949 nan 8.280 nan 0.000 0.481 543 Q N 3.871 123.339 119.800 -0.553 0.000 2.426 543 Q HA -0.327 4.013 4.340 0.000 0.000 0.254 543 Q C 1.038 176.955 176.000 -0.137 0.000 1.017 543 Q CA 1.421 56.997 55.803 -0.378 0.000 1.083 543 Q CB -1.349 27.062 28.738 -0.544 0.000 1.552 543 Q HN 1.238 nan 8.270 nan 0.000 0.532 544 G N -0.710 108.062 108.800 -0.045 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 -0.262 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 1.770 122.283 120.400 0.187 0.000 2.382 545 K HA 0.357 4.677 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 0.988 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 2.441 123.034 120.400 0.323 0.000 2.256 546 D HA -0.007 4.633 4.640 0.000 0.000 0.250 546 D C 0.927 177.559 176.300 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 41.970 40.800 0.194 0.000 1.185 546 D HN 0.374 nan 8.370 nan 0.000 0.437 547 I N 3.566 124.490 120.570 0.589 0.000 2.597 547 I HA -0.283 3.887 4.170 0.000 0.000 0.262 547 I C 1.940 178.510 176.117 0.756 0.000 1.194 547 I CA 2.009 63.727 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 -3.589 111.213 114.554 0.414 0.000 3.113 548 T HA 0.064 4.414 4.350 0.000 0.000 0.256 548 T C 1.354 176.106 174.700 0.087 0.000 1.131 548 T CA 0.501 62.606 62.100 0.008 0.000 1.074 548 T CB -0.448 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 0.247 120.562 120.200 0.192 0.000 2.465 549 E HA 0.229 4.579 4.350 0.000 0.000 0.191 549 E C -0.925 175.483 176.600 -0.320 0.000 1.053 549 E CA -0.109 56.214 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 0.092 176.140 175.800 0.414 0.000 1.089 550 F CA -1.530 56.682 58.000 0.353 0.000 0.915 550 F CB 1.356 40.568 39.000 0.355 0.000 1.186 550 F HN -0.276 nan 8.300 nan 0.000 0.456 551 D N 1.313 121.981 120.400 0.447 0.000 2.256 551 D HA 0.328 4.968 4.640 0.000 0.000 0.250 551 D C -1.246 175.201 176.300 0.245 0.000 1.093 551 D CA 0.040 54.256 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 3.043 122.947 119.950 -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 0.790 39.541 39.000 -0.415 0.000 1.142 552 F HN 0.191 nan 8.300 nan 0.000 0.483 553 N N 4.715 123.117 118.700 -0.496 0.000 2.399 553 N HA 0.388 5.128 4.740 0.000 0.000 0.280 553 N C -1.155 174.137 175.510 -0.364 0.000 1.008 553 N CA -0.297 52.530 53.050 -0.371 0.000 0.894 553 N CB 1.783 40.229 38.487 -0.069 0.000 1.273 553 N HN 0.189 nan 8.380 nan 0.000 0.486 554 F N 0.051 120.112 119.950 0.185 0.000 2.572 554 F HA 0.342 4.869 4.527 0.000 0.000 0.342 554 F C 0.921 176.805 175.800 0.141 0.000 1.064 554 F CA -1.098 57.014 58.000 0.186 0.000 1.008 554 F CB 0.620 39.695 39.000 0.125 0.000 1.303 554 F HN 0.374 nan 8.300 nan 0.000 0.492 555 D N -1.115 119.470 120.400 0.308 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 -0.612 53.404 54.000 0.028 0.000 0.993 555 D CB 0.510 41.266 40.800 -0.073 0.000 1.118 555 D HN 0.636 nan 8.370 nan 0.000 0.502 556 Q N -0.857 118.933 119.800 -0.017 0.000 2.156 556 Q HA -0.322 4.018 4.340 0.000 0.000 0.211 556 Q C 1.563 177.572 176.000 0.015 0.000 0.995 556 Q CA 1.816 57.623 55.803 0.005 0.000 0.877 556 Q CB 0.065 28.790 28.738 -0.022 0.000 0.920 556 Q HN 0.500 nan 8.270 nan 0.000 0.416 557 Q N -0.510 119.295 119.800 0.008 0.000 1.896 557 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 557 Q C 2.250 178.253 176.000 0.004 0.000 0.978 557 Q CA 1.876 57.681 55.803 0.004 0.000 0.850 557 Q CB -1.008 27.731 28.738 0.002 0.000 0.908 557 Q HN 0.371 nan 8.270 nan 0.000 0.431 558 T N 1.664 116.230 114.554 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 63.815 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 1.435 59.684 58.200 0.080 0.000 1.060 559 S CB -0.340 62.945 63.200 0.141 0.000 0.974 559 S HN 0.431 nan 8.310 nan 0.000 0.427 560 Q N 1.346 121.139 119.800 -0.012 0.000 2.002 560 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 560 Q C 2.227 178.191 176.000 -0.059 0.000 0.988 560 Q CA 1.400 57.188 55.803 -0.025 0.000 0.843 560 Q CB -1.280 27.447 28.738 -0.017 0.000 0.908 560 Q HN 0.639 nan 8.270 nan 0.000 0.420 561 N N 0.749 119.405 118.700 -0.074 0.000 2.242 561 N HA -0.175 4.565 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 1.086 54.081 53.050 -0.090 0.000 0.877 561 N CB -0.051 38.382 38.487 -0.090 0.000 0.983 561 N HN 0.315 nan 8.380 nan 0.000 0.439 562 I N -0.210 120.247 120.570 -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 0.130 61.296 61.300 -0.224 0.000 1.459 562 I CB -0.152 37.566 38.000 -0.470 0.000 1.149 562 I HN 0.035 nan 8.210 nan 0.000 0.443 563 K N 1.544 121.894 120.400 -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 1.585 57.854 56.287 -0.030 0.000 0.931 563 K CB -0.021 32.476 32.500 -0.004 0.000 0.714 563 K HN 0.257 nan 8.250 nan 0.000 0.440 564 N N 0.923 119.599 118.700 -0.039 0.000 2.364 564 N HA -0.155 4.585 4.740 0.000 0.000 0.183 564 N C 1.635 177.124 175.510 -0.035 0.000 1.022 564 N CA 1.136 54.167 53.050 -0.032 0.000 0.883 564 N CB 0.030 38.498 38.487 -0.033 0.000 0.965 564 N HN 0.449 nan 8.380 nan 0.000 0.438 565 Q N 0.296 120.067 119.800 -0.048 0.000 2.089 565 Q HA 0.134 4.474 4.340 0.000 0.000 0.195 565 Q C 2.093 178.071 176.000 -0.037 0.000 0.963 565 Q CA 0.477 56.253 55.803 -0.046 0.000 0.834 565 Q CB 0.050 28.750 28.738 -0.063 0.000 0.906 565 Q HN 0.299 nan 8.270 nan 0.000 0.452 566 L N 0.382 121.582 121.223 -0.038 0.000 2.353 566 L HA -0.144 4.196 4.340 0.000 0.000 0.220 566 L C 2.214 179.075 176.870 -0.015 0.000 1.133 566 L CA 0.572 55.397 54.840 -0.026 0.000 0.798 566 L CB -0.448 41.599 42.059 -0.020 0.000 0.922 566 L HN 0.212 nan 8.230 nan 0.000 0.445 567 A N 0.186 122.997 122.820 -0.016 0.000 1.850 567 A HA -0.106 4.214 4.320 0.000 0.000 0.212 567 A C 1.904 179.482 177.584 -0.010 0.000 1.208 567 A CA 0.699 52.730 52.037 -0.010 0.000 0.609 567 A CB -0.301 18.692 19.000 -0.010 0.000 0.860 567 A HN 0.366 nan 8.150 nan 0.000 0.448 568 E N -0.341 119.851 120.200 -0.013 0.000 2.461 568 E HA 0.108 4.458 4.350 0.000 0.000 0.196 568 E C 0.159 176.753 176.600 -0.011 0.000 1.129 568 E CA 0.098 56.491 56.400 -0.012 0.000 0.902 568 E CB -0.131 29.561 29.700 -0.014 0.000 0.963 568 E HN 0.544 nan 8.360 nan 0.000 0.503 569 L N 0.064 121.280 121.223 -0.011 0.000 3.259 569 L HA 0.144 4.484 4.340 0.000 0.000 0.292 569 L C -0.308 176.558 176.870 -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 2.551 121.249 118.700 -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 -0.260 38.228 38.487 0.001 0.000 0.964 570 N HN 0.483 nan 8.380 nan 0.000 0.549 571 A N 0.647 123.469 122.820 0.003 0.000 2.590 571 A HA 0.589 4.909 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 1.283 20.286 19.000 0.004 0.000 1.279 571 A HN 0.323 nan 8.150 nan 0.000 0.415 572 T N -0.282 114.284 114.554 0.019 0.000 2.959 572 T HA 0.159 4.509 4.350 0.000 0.000 0.254 572 T C 0.249 174.974 174.700 0.040 0.000 1.003 572 T CA 0.653 62.770 62.100 0.027 0.000 0.950 572 T CB -0.355 68.531 68.868 0.029 0.000 1.090 572 T HN 0.574 nan 8.240 nan 0.000 0.503 573 N N 1.909 120.637 118.700 0.046 0.000 2.469 573 N HA 0.233 4.973 4.740 0.000 0.000 0.253 573 N C 0.829 176.362 175.510 0.039 0.000 0.970 573 N CA -0.169 52.932 53.050 0.085 0.000 0.940 573 N CB 1.179 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 4.133 124.676 120.570 -0.045 0.000 2.394 574 I HA -0.208 3.962 4.170 0.000 0.000 0.251 574 I C 0.816 176.783 176.117 -0.251 0.000 1.136 574 I CA 1.065 62.245 61.300 -0.199 0.000 1.425 574 I CB 0.075 37.859 38.000 -0.359 0.000 1.079 574 I HN 0.535 nan 8.210 nan 0.000 0.425 575 Y N 0.974 121.165 120.300 -0.183 0.000 2.384 575 Y HA -0.240 4.310 4.550 0.000 0.000 0.289 575 Y C 2.513 178.371 175.900 -0.069 0.000 1.152 575 Y CA 1.642 59.656 58.100 -0.144 0.000 1.258 575 Y CB -0.876 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 -0.716 113.889 114.554 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 1.408 63.538 62.100 0.051 0.000 1.176 576 T CB -0.774 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 2.918 124.107 121.223 -0.056 0.000 1.978 578 L HA -0.223 4.117 4.340 0.000 0.000 0.218 578 L C 2.299 179.144 176.870 -0.041 0.000 1.075 578 L CA 2.659 57.451 54.840 -0.080 0.000 0.767 578 L CB -0.820 41.197 42.059 -0.070 0.000 0.890 578 L HN 0.763 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 0.563 176.855 176.300 -0.013 0.000 1.243 579 D CA 0.441 54.435 54.000 -0.010 0.000 0.918 579 D CB -0.272 40.532 40.800 0.005 0.000 0.939 579 D HN 0.471 nan 8.370 nan 0.000 0.507 580 K N 0.276 120.662 120.400 -0.023 0.000 2.665 580 K HA 0.197 4.517 4.320 0.000 0.000 0.194 580 K C -0.424 176.155 176.600 -0.034 0.000 1.135 580 K CA -0.478 55.795 56.287 -0.023 0.000 1.089 580 K CB 1.227 33.716 32.500 -0.018 0.000 0.817 580 K HN 0.039 nan 8.250 nan 0.000 0.506 581 I N 2.548 123.093 120.570 -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 -0.826 60.441 61.300 -0.055 0.000 1.226 581 I CB 0.948 38.908 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 -0.325 176.243 176.600 -0.053 0.000 1.070 582 K CA -0.358 55.902 56.287 -0.045 0.000 0.928 582 K CB 1.043 33.520 32.500 -0.039 0.000 1.039 582 K HN 0.511 nan 8.250 nan 0.000 0.480 583 L N 3.920 125.117 121.223 -0.043 0.000 2.278 583 L HA 0.232 4.572 4.340 0.000 0.000 0.287 583 L C 0.416 177.266 176.870 -0.033 0.000 1.072 583 L CA -0.246 54.570 54.840 -0.041 0.000 0.819 583 L CB 0.319 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 1.783 120.463 118.700 -0.034 0.000 2.456 584 N HA 0.551 5.291 4.740 0.000 0.000 0.296 584 N C -0.143 175.358 175.510 -0.014 0.000 1.102 584 N CA -0.790 52.245 53.050 -0.024 0.000 0.924 584 N CB 1.699 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 1.338 124.151 122.820 -0.010 0.000 2.583 585 A HA -0.014 4.306 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 0.540 52.574 52.037 -0.005 0.000 0.760 585 A CB -0.112 18.885 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 -0.187 4.133 4.320 0.000 0.000 0.313 586 K C 0.186 176.816 176.600 0.050 0.000 1.338 586 K CA 1.352 57.658 56.287 0.032 0.000 0.963 586 K CB -1.758 30.755 32.500 0.022 0.000 1.267 586 K HN 0.786 nan 8.250 nan 0.000 0.448 587 M N 1.676 121.301 119.600 0.041 0.000 2.217 587 M HA 0.132 4.612 4.480 0.000 0.000 0.354 587 M C -0.584 175.784 176.300 0.114 0.000 1.225 587 M CA 0.452 55.786 55.300 0.056 0.000 1.137 587 M CB 0.538 33.148 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 0.284 0.000 0.845 588 N CB 2.026 40.799 38.487 0.477 0.000 1.321 588 N HN 0.529 nan 8.380 nan 0.000 0.481 589 I N 1.934 122.642 120.570 0.229 0.000 2.619 589 I HA 0.290 4.460 4.170 0.000 0.000 0.292 589 I C -1.349 174.729 176.117 -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 7.680 128.805 121.223 -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 -0.336 0.000 1.018 590 L CA -0.258 54.416 54.840 -0.276 0.000 0.876 590 L CB 0.686 42.606 42.059 -0.232 0.000 1.236 590 L HN 0.318 nan 8.230 nan 0.000 0.436 591 I N 5.860 126.211 120.570 -0.366 0.000 2.291 591 I HA 0.364 4.534 4.170 0.000 0.000 0.290 591 I C 0.239 176.323 176.117 -0.054 0.000 1.050 591 I CA -0.096 61.002 61.300 -0.338 0.000 1.245 591 I CB 0.467 38.160 38.000 -0.511 0.000 1.405 591 I HN 0.664 nan 8.210 nan 0.000 0.478 592 R N 3.406 123.939 120.500 0.055 0.000 2.740 592 R HA 0.464 4.804 4.340 0.000 0.000 0.282 592 R C -0.458 176.135 176.300 0.488 0.000 0.969 592 R CA -0.884 55.294 56.100 0.130 0.000 0.918 592 R CB 1.964 32.117 30.300 -0.245 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 0.137 176.609 176.300 0.287 0.000 1.137 593 D CA 0.542 54.716 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 3.570 123.997 120.400 0.044 0.000 2.432 594 K HA -0.027 4.293 4.320 0.000 0.000 0.196 594 K C 1.853 178.446 176.600 -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 32.876 32.500 0.048 0.000 0.782 594 K HN 0.365 nan 8.250 nan 0.000 0.485 595 R N 0.013 120.429 120.500 -0.140 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 1.167 57.043 56.100 -0.373 0.000 0.920 595 R CB -0.419 29.415 30.300 -0.777 0.000 0.828 595 R HN 0.004 nan 8.270 nan 0.000 0.430 596 F N 0.339 120.183 119.950 -0.177 0.000 2.403 596 F HA 0.174 4.701 4.527 -0.000 0.000 0.320 596 F C 1.181 176.766 175.800 -0.358 0.000 1.176 596 F CA -0.419 57.411 58.000 -0.284 0.000 1.206 596 F CB 0.034 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 -0.995 117.951 119.070 -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 0.366 120.772 120.300 0.177 0.000 2.545 598 Y HA 0.080 4.630 4.550 0.000 0.000 0.348 598 Y C 0.195 176.139 175.900 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 0.300 120.850 120.400 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 -0.201 53.888 54.000 0.149 0.000 1.098 599 D CB 0.300 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 0.574 176.913 176.300 0.066 0.000 1.035 600 R CA 0.439 56.587 56.100 0.080 0.000 1.004 600 R CB -0.070 30.261 30.300 0.053 0.000 0.917 600 R HN 0.304 nan 8.270 nan 0.000 0.462 601 N N 0.890 119.624 118.700 0.057 0.000 2.270 601 N HA 0.065 4.805 4.740 0.000 0.000 0.198 601 N C -0.858 174.675 175.510 0.039 0.000 1.117 601 N CA 0.018 53.093 53.050 0.042 0.000 0.845 601 N CB 0.500 39.000 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 -1.092 174.408 175.510 -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 -0.112 0.000 0.899 602 N HN 0.364 nan 8.380 nan 0.000 0.548 603 I N -0.709 119.950 120.570 0.148 0.000 2.693 603 I HA 0.536 4.706 4.170 0.000 0.000 0.303 603 I C 0.893 177.164 176.117 0.258 0.000 1.025 603 I CA -1.262 60.120 61.300 0.137 0.000 1.086 603 I CB 1.707 39.737 38.000 0.050 0.000 1.268 603 I HN 0.133 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 0.306 4.626 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 51.871 52.037 -0.095 0.000 0.937 604 A CB -0.587 18.243 19.000 -0.283 0.000 1.096 604 A HN 0.613 nan 8.150 nan 0.000 0.534 605 V N 2.951 122.829 119.914 -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 1.130 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 1.114 nan 8.190 nan 0.000 0.480 606 G N -1.329 107.449 108.800 -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 1.479 124.216 122.820 -0.138 0.000 2.599 607 A HA 0.756 5.076 4.320 0.000 0.000 0.257 607 A C 0.130 177.439 177.584 -0.458 0.000 1.641 607 A CA -0.411 51.424 52.037 -0.336 0.000 0.842 607 A CB 0.310 19.129 19.000 -0.301 0.000 1.599 607 A HN 0.568 nan 8.150 nan 0.000 0.585 608 D N -0.525 119.694 120.400 -0.301 0.000 2.253 608 D HA 0.227 4.867 4.640 0.000 0.000 0.249 608 D C 0.848 177.079 176.300 -0.115 0.000 1.049 608 D CA -0.176 53.715 54.000 -0.181 0.000 0.929 608 D CB 0.978 41.731 40.800 -0.078 0.000 1.176 608 D HN 0.571 nan 8.370 nan 0.000 0.437 609 E N 0.603 120.756 120.200 -0.078 0.000 2.136 609 E HA -0.206 4.144 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 1.346 57.716 56.400 -0.051 0.000 0.819 609 E CB 0.046 29.722 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 2.257 176.837 174.600 -0.033 0.000 1.042 610 S CA 1.589 59.768 58.200 -0.035 0.000 1.132 610 S CB -0.637 62.538 63.200 -0.042 0.000 1.099 610 S HN 0.101 nan 8.310 nan 0.000 0.417 611 V N 1.910 121.784 119.914 -0.066 0.000 2.317 611 V HA -0.218 3.902 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 1.833 64.086 62.300 -0.078 0.000 1.049 611 V CB -1.154 30.556 31.823 -0.188 0.000 0.651 611 V HN 0.326 nan 8.190 nan 0.000 0.450 612 V N -0.182 119.736 119.914 0.007 0.000 2.220 612 V HA -0.335 3.785 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 2.478 64.835 62.300 0.097 0.000 1.003 612 V CB -0.814 31.028 31.823 0.032 0.000 0.634 612 V HN 0.529 nan 8.190 nan 0.000 0.444 613 K N -0.246 120.188 120.400 0.056 0.000 2.034 613 K HA -0.316 4.004 4.320 0.000 0.000 0.214 613 K C 2.174 178.864 176.600 0.150 0.000 1.051 613 K CA 2.119 58.442 56.287 0.060 0.000 0.931 613 K CB -0.365 32.147 32.500 0.021 0.000 0.715 613 K HN 0.447 nan 8.250 nan 0.000 0.446 614 E N 1.074 121.332 120.200 0.098 0.000 2.068 614 E HA -0.259 4.091 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 2.053 58.501 56.400 0.080 0.000 0.839 614 E CB -0.407 29.313 29.700 0.033 0.000 0.758 614 E HN 0.326 nan 8.360 nan 0.000 0.457 615 A N -0.643 122.262 122.820 0.141 0.000 2.084 615 A HA -0.221 4.099 4.320 0.000 0.000 0.221 615 A C 1.547 179.117 177.584 -0.023 0.000 1.161 615 A CA 2.102 54.175 52.037 0.060 0.000 0.653 615 A CB -0.853 18.167 19.000 0.032 0.000 0.802 615 A HN 0.495 nan 8.150 nan 0.000 0.457 616 H N -2.041 117.064 119.070 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 0.456 56.542 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 1.384 121.982 120.500 0.164 0.000 2.185 617 R HA -0.129 4.211 4.340 0.000 0.000 0.247 617 R C -0.278 176.077 176.300 0.091 0.000 1.159 617 R CA 1.033 57.197 56.100 0.105 0.000 0.988 617 R CB 0.004 30.344 30.300 0.067 0.000 0.871 617 R HN 0.435 nan 8.270 nan 0.000 0.458 618 E N 0.368 120.615 120.200 0.079 0.000 2.283 618 E HA 0.230 4.580 4.350 0.000 0.000 0.278 618 E C -1.116 175.533 176.600 0.082 0.000 1.027 618 E CA -0.437 56.000 56.400 0.062 0.000 0.843 618 E CB 2.092 31.811 29.700 0.033 0.000 1.062 618 E HN -0.056 nan 8.360 nan 0.000 0.401 619 V N 4.063 124.029 119.914 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 61.764 62.300 0.105 0.000 0.945 619 V CB 1.861 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 1.414 122.018 120.570 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 0.748 62.072 61.300 0.040 0.000 1.321 620 I CB 0.416 38.431 38.000 0.025 0.000 1.309 620 I HN 0.715 nan 8.210 nan 0.000 0.450 621 N N 0.989 119.720 118.700 0.053 0.000 2.648 621 N HA 0.128 4.868 4.740 0.000 0.000 0.272 621 N C -1.544 174.009 175.510 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 0.462 4.932 4.470 0.000 0.000 0.273 623 S C 0.853 175.594 174.600 0.234 0.000 1.148 623 S CA -0.361 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 0.753 nan 8.310 nan 0.000 0.470 624 T N -0.105 114.548 114.554 0.165 0.000 3.160 624 T HA 0.211 4.561 4.350 0.000 0.000 0.257 624 T C 0.817 175.679 174.700 0.270 0.000 1.147 624 T CA 0.844 63.032 62.100 0.146 0.000 1.064 624 T CB -0.306 68.612 68.868 0.083 0.000 0.949 624 T HN 0.635 nan 8.240 nan 0.000 0.526 625 E N 0.716 121.094 120.200 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 0.503 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 0.633 109.407 108.800 -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 -1.399 173.290 174.900 -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 0.762 121.655 121.223 -0.549 0.000 2.397 627 L HA 0.544 4.884 4.340 0.000 0.000 0.271 627 L C -0.209 176.574 176.870 -0.146 0.000 1.148 627 L CA -0.776 53.889 54.840 -0.291 0.000 0.825 627 L CB 1.381 43.142 42.059 -0.496 0.000 1.117 627 L HN 0.414 nan 8.230 nan 0.000 0.456 628 L N 4.100 125.328 121.223 0.008 0.000 2.316 628 L HA 0.567 4.907 4.340 0.000 0.000 0.280 628 L C -0.927 175.956 176.870 0.022 0.000 1.006 628 L CA -0.051 54.852 54.840 0.105 0.000 0.836 628 L CB 1.143 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 0.576 4.916 4.340 0.000 0.000 0.261 629 L C 0.219 177.085 176.870 -0.006 0.000 1.022 629 L CA -0.422 54.412 54.840 -0.010 0.000 0.828 629 L CB 1.563 43.596 42.059 -0.042 0.000 1.374 629 L HN 0.568 nan 8.230 nan 0.000 0.436 630 N N 0.115 118.806 118.700 -0.013 0.000 2.610 630 N HA 0.388 5.128 4.740 0.000 0.000 0.309 630 N C -0.650 174.837 175.510 -0.038 0.000 1.536 630 N CA -0.169 52.872 53.050 -0.014 0.000 0.954 630 N CB -0.151 38.334 38.487 -0.003 0.000 1.310 630 N HN 0.467 nan 8.380 nan 0.000 0.502 631 I N 0.013 120.536 120.570 -0.079 0.000 2.880 631 I HA -0.118 4.052 4.170 0.000 0.000 0.296 631 I C 0.773 176.845 176.117 -0.076 0.000 1.220 631 I CA 0.177 61.386 61.300 -0.153 0.000 1.435 631 I CB 0.228 38.083 38.000 -0.243 0.000 1.339 631 I HN 0.334 nan 8.210 nan 0.000 0.583 632 D N 5.497 125.858 120.400 -0.065 0.000 2.425 632 D HA -0.003 4.637 4.640 0.000 0.000 0.247 632 D C 0.979 177.292 176.300 0.021 0.000 1.147 632 D CA -0.130 53.869 54.000 -0.002 0.000 0.879 632 D CB 0.915 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 3.031 123.450 120.400 0.031 0.000 1.991 633 K HA -0.156 4.164 4.320 0.000 0.000 0.212 633 K C 1.366 177.995 176.600 0.050 0.000 1.049 633 K CA 1.476 57.783 56.287 0.033 0.000 0.932 633 K CB -0.532 31.985 32.500 0.028 0.000 0.717 633 K HN 0.533 nan 8.250 nan 0.000 0.441 634 D N 0.694 121.145 120.400 0.085 0.000 2.203 634 D HA -0.155 4.485 4.640 0.000 0.000 0.199 634 D C 1.807 178.233 176.300 0.210 0.000 0.997 634 D CA 0.889 54.968 54.000 0.131 0.000 0.863 634 D CB -0.000 40.964 40.800 0.273 0.000 0.928 634 D HN 0.103 nan 8.370 nan 0.000 0.458 635 I N 0.556 121.263 120.570 0.229 0.000 2.260 635 I HA -0.088 4.082 4.170 0.000 0.000 0.237 635 I C 2.429 178.637 176.117 0.151 0.000 1.075 635 I CA 0.740 62.201 61.300 0.268 0.000 1.376 635 I CB -1.190 36.918 38.000 0.181 0.000 1.107 635 I HN 0.095 nan 8.210 nan 0.000 0.420 636 R N 1.947 122.502 120.500 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 2.252 58.394 56.100 0.070 0.000 0.991 636 R CB -0.835 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 1.632 122.038 120.400 0.010 0.000 2.442 637 K HA -0.035 4.285 4.320 0.000 0.000 0.198 637 K C 1.606 178.175 176.600 -0.053 0.000 1.042 637 K CA 1.163 57.429 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 -1.247 119.313 120.570 -0.017 0.000 3.914 638 I HA 0.238 4.408 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 1.117 122.334 121.223 -0.010 0.000 2.313 639 L HA 0.363 4.703 4.340 0.000 0.000 0.283 639 L C 1.299 178.112 176.870 -0.095 0.000 1.013 639 L CA 0.170 54.977 54.840 -0.054 0.000 0.816 639 L CB 1.550 43.570 42.059 -0.066 0.000 1.236 639 L HN 0.165 nan 8.230 nan 0.000 0.419 640 S N 2.249 117.894 115.700 -0.092 0.000 2.362 640 S HA 0.278 4.748 4.470 0.000 0.000 0.221 640 S C 0.681 175.235 174.600 -0.077 0.000 1.032 640 S CA 0.878 59.050 58.200 -0.046 0.000 0.973 640 S CB 0.383 63.571 63.200 -0.020 0.000 0.849 640 S HN 0.915 nan 8.310 nan 0.000 0.465 641 G N -1.231 107.452 108.800 -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 -2.249 172.406 174.900 -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 -0.685 119.670 120.300 0.091 0.000 2.462 642 Y HA 0.665 5.215 4.550 0.000 0.000 0.346 642 Y C 0.228 176.187 175.900 0.097 0.000 0.976 642 Y CA -1.030 57.125 58.100 0.092 0.000 1.044 642 Y CB 2.177 40.674 38.460 0.061 0.000 1.230 642 Y HN 0.376 nan 8.280 nan 0.000 0.455 643 I N 3.795 124.537 120.570 0.287 0.000 2.307 643 I HA 0.321 4.491 4.170 0.000 0.000 0.289 643 I C -0.781 175.397 176.117 0.102 0.000 1.021 643 I CA -0.865 60.553 61.300 0.196 0.000 1.224 643 I CB 0.852 39.010 38.000 0.263 0.000 1.376 643 I HN 0.239 nan 8.210 nan 0.000 0.470 644 V N 6.998 126.976 119.914 0.106 0.000 2.432 644 V HA 0.283 4.403 4.120 0.000 0.000 0.271 644 V C 0.266 176.353 176.094 -0.011 0.000 1.046 644 V CA -0.213 62.125 62.300 0.063 0.000 0.945 644 V CB 0.769 32.721 31.823 0.215 0.000 0.992 644 V HN 0.907 nan 8.190 nan 0.000 0.471 645 E N 5.366 125.504 120.200 -0.104 0.000 2.433 645 E HA 0.811 5.161 4.350 0.000 0.000 0.264 645 E C -1.343 175.200 176.600 -0.096 0.000 0.960 645 E CA -1.087 55.268 56.400 -0.075 0.000 0.866 645 E CB 2.445 32.118 29.700 -0.045 0.000 1.615 645 E HN 0.395 nan 8.360 nan 0.000 0.442 646 I N 0.642 121.174 120.570 -0.062 0.000 2.571 646 I HA 0.217 4.387 4.170 0.000 0.000 0.286 646 I C -1.183 174.875 176.117 -0.099 0.000 1.134 646 I CA -0.552 60.711 61.300 -0.063 0.000 1.052 646 I CB 2.157 40.145 38.000 -0.020 0.000 1.237 646 I HN 0.611 nan 8.210 nan 0.000 0.435 647 E N 6.277 126.417 120.200 -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 55.771 56.400 -0.124 0.000 0.799 647 E CB 1.245 30.918 29.700 -0.046 0.000 1.088 647 E HN 0.515 nan 8.360 nan 0.000 0.397 648 D N 2.674 122.858 120.400 -0.361 0.000 2.368 648 D HA -0.067 4.573 4.640 0.000 0.000 0.240 648 D C 1.031 177.194 176.300 -0.230 0.000 1.169 648 D CA 0.320 53.990 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 0.636 nan 8.370 nan 0.000 0.435 649 T N -0.179 114.307 114.554 -0.113 0.000 2.996 649 T HA -0.191 4.159 4.350 0.000 0.000 0.271 649 T C 1.359 176.055 174.700 -0.006 0.000 1.126 649 T CA 1.414 63.530 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 0.589 nan 8.240 nan 0.000 0.528 650 E N 1.339 121.513 120.200 -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 0.176 29.857 29.700 -0.032 0.000 0.809 650 E HN 0.559 nan 8.360 nan 0.000 0.465 651 G N 1.261 110.029 108.800 -0.054 0.000 3.198 651 G HA2 0.081 4.041 3.960 0.000 0.000 0.228 651 G HA3 0.081 4.041 3.960 0.000 0.000 0.228 651 G C -0.591 174.282 174.900 -0.046 0.000 1.499 651 G CA -0.556 44.520 45.100 -0.040 0.000 1.104 651 G HN 0.060 nan 8.290 nan 0.000 0.563 652 L N 0.388 121.564 121.223 -0.079 0.000 2.379 652 L HA 0.580 4.920 4.340 0.000 0.000 0.269 652 L C 0.338 177.175 176.870 -0.054 0.000 1.084 652 L CA -0.811 53.985 54.840 -0.074 0.000 0.802 652 L CB 1.322 43.313 42.059 -0.114 0.000 1.175 652 L HN -0.127 nan 8.230 nan 0.000 0.448 653 K N 2.455 122.840 120.400 -0.025 0.000 3.082 653 K HA 0.259 4.579 4.320 0.000 0.000 0.203 653 K C -0.671 175.933 176.600 0.008 0.000 1.177 653 K CA -0.142 56.150 56.287 0.009 0.000 1.041 653 K CB 0.481 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 1.050 121.239 120.200 -0.018 0.000 2.257 654 E HA 0.149 4.499 4.350 0.000 0.000 0.278 654 E C -0.316 176.287 176.600 0.006 0.000 1.049 654 E CA -0.199 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 5.173 125.099 119.914 0.020 0.000 2.513 655 V HA 0.152 4.272 4.120 0.000 0.000 0.299 655 V C 1.014 177.122 176.094 0.023 0.000 1.035 655 V CA -0.682 61.635 62.300 0.027 0.000 0.889 655 V CB 1.356 33.208 31.823 0.048 0.000 0.988 655 V HN 0.615 nan 8.190 nan 0.000 0.440 656 I N 2.918 123.504 120.570 0.028 0.000 2.623 656 I HA -0.027 4.143 4.170 0.000 0.000 0.214 656 I C 1.335 177.462 176.117 0.016 0.000 1.055 656 I CA 0.798 62.124 61.300 0.043 0.000 1.386 656 I CB -0.781 37.267 38.000 0.080 0.000 1.217 656 I HN 0.839 nan 8.210 nan 0.000 0.405 657 N N 2.850 121.556 118.700 0.010 0.000 2.410 657 N HA -0.110 4.630 4.740 0.000 0.000 0.281 657 N C -0.127 175.318 175.510 -0.109 0.000 1.241 657 N CA 0.259 53.230 53.050 -0.132 0.000 0.998 657 N CB 0.275 38.624 38.487 -0.230 0.000 1.376 657 N HN 0.395 nan 8.380 nan 0.000 0.490 658 D N 1.436 121.780 120.400 -0.093 0.000 2.339 658 D HA 0.044 4.684 4.640 0.000 0.000 0.217 658 D C -0.145 176.109 176.300 -0.076 0.000 1.050 658 D CA -0.005 53.965 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 0.152 120.551 120.500 -0.168 0.000 2.368 659 R HA 0.152 4.492 4.340 0.000 0.000 0.302 659 R C 0.769 176.933 176.300 -0.227 0.000 1.002 659 R CA -0.602 55.365 56.100 -0.221 0.000 0.929 659 R CB 0.671 30.772 30.300 -0.332 0.000 1.073 659 R HN 0.198 nan 8.270 nan 0.000 0.464 660 Y N 1.353 121.616 120.300 -0.062 0.000 2.219 660 Y HA -0.267 4.283 4.550 0.000 0.000 0.283 660 Y C 0.878 176.735 175.900 -0.071 0.000 1.191 660 Y CA 1.831 59.916 58.100 -0.024 0.000 1.199 660 Y CB -0.544 37.925 38.460 0.015 0.000 0.972 660 Y HN 0.618 nan 8.280 nan 0.000 0.527 661 D N -0.493 119.561 120.400 -0.576 0.000 2.328 661 D HA 0.023 4.663 4.640 0.000 0.000 0.226 661 D C 0.830 176.920 176.300 -0.351 0.000 1.066 661 D CA 0.410 54.154 54.000 -0.428 0.000 0.861 661 D CB -0.530 39.939 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 0.631 176.718 176.300 -0.355 0.000 1.211 662 M CA -0.089 54.730 55.300 -0.802 0.000 0.962 662 M CB 0.580 32.510 32.600 -1.116 0.000 1.343 662 M HN 0.045 nan 8.290 nan 0.000 0.511 663 L N -0.443 120.726 121.223 -0.090 0.000 2.446 663 L HA 0.070 4.410 4.340 0.000 0.000 0.219 663 L C 1.376 178.312 176.870 0.111 0.000 1.116 663 L CA 0.132 54.998 54.840 0.043 0.000 0.844 663 L CB -0.303 41.799 42.059 0.072 0.000 0.970 663 L HN 0.388 nan 8.230 nan 0.000 0.457 664 N N 2.000 120.786 118.700 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 53.484 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 -0.388 120.237 120.570 0.091 0.000 3.990 665 I HA 0.170 4.340 4.170 0.000 0.000 0.275 665 I C 0.388 176.487 176.117 -0.030 0.000 1.157 665 I CA -0.463 60.848 61.300 0.018 0.000 1.338 665 I CB -0.630 37.414 38.000 0.073 0.000 1.588 665 I HN 0.191 nan 8.210 nan 0.000 0.441 666 S N 3.067 118.804 115.700 0.061 0.000 2.737 666 S HA 0.191 4.661 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 -0.084 63.239 63.200 0.205 0.000 0.832 666 S HN 0.454 nan 8.310 nan 0.000 0.507 667 S N 2.364 118.064 115.700 0.000 0.000 2.623 667 S HA 0.825 5.295 4.470 0.000 0.000 0.287 667 S C -0.558 174.091 174.600 0.081 0.000 1.123 667 S CA -0.859 57.371 58.200 0.050 0.000 1.016 667 S CB 0.663 63.931 63.200 0.114 0.000 1.233 667 S HN 0.960 nan 8.310 nan 0.000 0.512 668 L N 1.420 122.697 121.223 0.091 0.000 2.849 668 L HA 0.370 4.710 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 0.037 0.000 2.641 669 R HA 0.247 4.587 4.340 0.000 0.000 0.269 669 R C 0.651 176.946 176.300 -0.009 0.000 1.074 669 R CA 0.067 56.164 56.100 -0.006 0.000 1.133 669 R CB 0.575 30.852 30.300 -0.039 0.000 1.029 669 R HN 0.685 nan 8.270 nan 0.000 0.488 670 Q N 0.707 120.495 119.800 -0.020 0.000 2.541 670 Q HA -0.116 4.224 4.340 0.000 0.000 0.215 670 Q C 0.100 176.089 176.000 -0.019 0.000 0.977 670 Q CA 1.613 57.404 55.803 -0.019 0.000 0.934 670 Q CB -0.141 28.582 28.738 -0.025 0.000 0.988 670 Q HN 0.694 nan 8.270 nan 0.000 0.521 671 D N -1.334 119.053 120.400 -0.020 0.000 2.339 671 D HA 0.169 4.809 4.640 0.000 0.000 0.217 671 D C 1.103 177.396 176.300 -0.011 0.000 1.050 671 D CA 0.431 54.419 54.000 -0.019 0.000 0.856 671 D CB 0.023 40.807 40.800 -0.027 0.000 0.922 671 D HN 0.297 nan 8.370 nan 0.000 0.518 672 G N -0.085 108.711 108.800 -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 -0.085 45.015 45.100 0.000 0.000 0.660 672 G HN 0.419 nan 8.290 nan 0.000 0.525 673 K N 1.068 121.473 120.400 0.008 0.000 2.274 673 K HA 0.505 4.825 4.320 0.000 0.000 0.262 673 K C -0.186 176.440 176.600 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 34.021 32.500 0.011 0.000 1.102 673 K HN 0.072 nan 8.250 nan 0.000 0.436 674 T N 3.285 117.864 114.554 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 0.053 62.193 62.100 0.066 0.000 1.139 674 T CB -0.224 68.674 68.868 0.050 0.000 0.881 674 T HN 0.270 nan 8.240 nan 0.000 0.532 675 F N 5.889 125.806 119.950 -0.054 0.000 2.361 675 F HA 0.537 5.064 4.527 0.000 0.000 0.364 675 F C -0.373 175.355 175.800 -0.121 0.000 1.120 675 F CA -1.876 56.067 58.000 -0.095 0.000 1.102 675 F CB 0.048 38.997 39.000 -0.085 0.000 1.183 675 F HN 0.424 nan 8.300 nan 0.000 0.476 676 I N 4.338 124.482 120.570 -0.710 0.000 2.713 676 I HA 0.285 4.455 4.170 0.000 0.000 0.300 676 I C -0.812 174.521 176.117 -1.306 0.000 1.009 676 I CA -0.501 60.327 61.300 -0.787 0.000 1.305 676 I CB 1.494 39.108 38.000 -0.643 0.000 1.430 676 I HN 0.511 nan 8.210 nan 0.000 0.546 677 D N 2.227 122.041 120.400 -0.976 0.000 2.970 677 D HA 0.339 4.979 4.640 0.000 0.000 0.230 677 D C -0.200 175.752 176.300 -0.581 0.000 1.276 677 D CA -0.426 53.051 54.000 -0.872 0.000 0.910 677 D CB 1.104 41.555 40.800 -0.582 0.000 1.590 677 D HN 0.246 nan 8.370 nan 0.000 0.551 678 F N 1.998 121.868 119.950 -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 58.133 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 -0.212 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 0.161 120.479 120.400 -0.135 0.000 2.360 680 K HA -0.156 4.164 4.320 0.000 0.000 0.201 680 K C -0.192 176.115 176.600 -0.490 0.000 1.046 680 K CA 1.142 57.227 56.287 -0.336 0.000 0.940 680 K CB 0.149 32.371 32.500 -0.463 0.000 0.748 680 K HN 0.107 nan 8.250 nan 0.000 0.465 681 Y N -0.476 119.835 120.300 0.018 0.000 2.558 681 Y HA 0.244 4.794 4.550 0.000 0.000 0.316 681 Y C -0.861 175.061 175.900 0.035 0.000 0.967 681 Y CA -1.119 56.993 58.100 0.020 0.000 1.126 681 Y CB 0.576 39.046 38.460 0.017 0.000 1.155 681 Y HN 0.002 nan 8.280 nan 0.000 0.628 682 N N 0.983 119.771 118.700 0.147 0.000 2.861 682 N HA 0.069 4.809 4.740 0.000 0.000 0.203 682 N C -1.159 174.389 175.510 0.064 0.000 1.339 682 N CA 0.060 53.173 53.050 0.106 0.000 1.208 682 N CB 0.095 38.653 38.487 0.118 0.000 1.579 682 N HN 0.253 nan 8.380 nan 0.000 0.583 683 D N 1.828 122.258 120.400 0.051 0.000 2.751 683 D HA -0.230 4.410 4.640 0.000 0.000 0.233 683 D C -0.261 176.051 176.300 0.021 0.000 1.149 683 D CA 1.296 55.312 54.000 0.028 0.000 0.682 683 D CB -0.454 40.355 40.800 0.015 0.000 1.068 683 D HN 0.768 nan 8.370 nan 0.000 0.429 684 K N -2.217 118.194 120.400 0.017 0.000 3.274 684 K HA -0.236 4.084 4.320 0.000 0.000 0.305 684 K C 0.432 177.048 176.600 0.026 0.000 1.225 684 K CA 0.938 57.231 56.287 0.010 0.000 0.904 684 K CB -0.978 31.522 32.500 0.001 0.000 1.227 684 K HN 0.446 nan 8.250 nan 0.000 0.453 685 L N 1.093 122.340 121.223 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 -2.450 52.419 54.840 0.048 0.000 0.811 685 L CB 1.013 43.092 42.059 0.034 0.000 1.249 685 L HN -0.178 nan 8.230 nan 0.000 0.431 686 P HA -0.002 nan 4.420 nan 0.000 0.272 686 P C -0.175 177.197 177.300 0.120 0.000 1.248 686 P CA -0.350 62.822 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 -0.520 120.770 121.223 0.110 0.000 2.503 687 L HA -0.056 4.284 4.340 0.000 0.000 0.287 687 L C 0.677 177.628 176.870 0.135 0.000 1.252 687 L CA 0.376 55.254 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 2.952 123.245 120.300 -0.011 0.000 2.447 688 Y HA 0.473 5.023 4.550 0.000 0.000 0.325 688 Y C -0.407 175.489 175.900 -0.006 0.000 0.976 688 Y CA -1.020 57.081 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 5.545 125.920 120.570 -0.325 0.000 2.377 689 I HA 0.142 4.312 4.170 0.000 0.000 0.282 689 I C 1.132 176.912 176.117 -0.561 0.000 1.091 689 I CA -0.204 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 4.156 119.381 115.700 -0.792 0.000 2.423 690 S HA -0.052 4.418 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 1.114 58.973 58.200 -0.568 0.000 0.965 690 S CB -0.005 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 -0.689 0.000 1.124 691 N CA -1.587 51.062 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 -1.876 116.774 118.700 -0.083 0.000 2.081 693 N HA 0.121 4.861 4.740 0.000 0.000 0.230 693 N C 0.303 175.945 175.510 0.220 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 1.216 121.526 120.300 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 39.031 38.460 -0.046 0.000 1.785 694 Y HN -0.380 nan 8.280 nan 0.000 0.640 695 K N 0.755 121.240 120.400 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 3.625 123.526 119.914 -0.022 0.000 2.382 696 V HA -0.037 4.083 4.120 0.000 0.000 0.250 696 V C 0.130 176.197 176.094 -0.045 0.000 1.069 696 V CA -0.054 62.210 62.300 -0.061 0.000 1.130 696 V CB -0.758 31.012 31.823 -0.090 0.000 1.165 696 V HN 0.601 nan 8.190 nan 0.000 0.483 697 N N 4.205 122.821 118.700 -0.140 0.000 2.415 697 N HA 0.239 4.979 4.740 0.000 0.000 0.246 697 N C -0.536 174.672 175.510 -0.503 0.000 1.078 697 N CA -0.107 52.767 53.050 -0.293 0.000 0.942 697 N CB 1.911 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 4.588 124.331 119.914 -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 61.517 62.300 -0.201 0.000 0.830 698 V CB -0.283 31.532 31.823 -0.013 0.000 1.012 698 V HN 0.408 nan 8.190 nan 0.000 0.452 699 Y N 2.488 122.864 120.300 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 57.001 58.100 0.124 0.000 1.384 699 Y CB 0.983 39.497 38.460 0.090 0.000 1.367 699 Y HN 0.622 nan 8.280 nan 0.000 0.525 700 A N 0.165 123.230 122.820 0.409 0.000 2.386 700 A HA 0.779 5.099 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 0.397 0.000 0.743 700 A CB 1.098 20.305 19.000 0.345 0.000 1.258 700 A HN 0.459 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 0.426 4.546 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 -0.253 62.056 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 1.107 nan 8.190 nan 0.000 0.428 702 T N 1.530 116.073 114.554 -0.018 0.000 2.900 702 T HA 0.206 4.556 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 -0.278 61.806 62.100 -0.026 0.000 1.105 702 T CB 1.057 69.904 68.868 -0.035 0.000 0.979 702 T HN 0.600 nan 8.240 nan 0.000 0.544 703 K N 1.108 121.482 120.400 -0.043 0.000 2.020 703 K HA -0.217 4.103 4.320 0.000 0.000 0.212 703 K C 2.483 179.052 176.600 -0.052 0.000 1.050 703 K CA 2.161 58.414 56.287 -0.057 0.000 0.929 703 K CB -0.305 32.164 32.500 -0.051 0.000 0.714 703 K HN 0.948 nan 8.250 nan 0.000 0.443 704 E N 0.753 120.935 120.200 -0.029 0.000 2.187 704 E HA -0.257 4.093 4.350 0.000 0.000 0.199 704 E C 1.488 178.076 176.600 -0.019 0.000 1.004 704 E CA 1.481 57.875 56.400 -0.010 0.000 0.813 704 E CB -0.204 29.511 29.700 0.025 0.000 0.736 704 E HN 0.291 nan 8.360 nan 0.000 0.468 705 N N 0.504 119.188 118.700 -0.027 0.000 2.349 705 N HA -0.053 4.687 4.740 0.000 0.000 0.180 705 N C 0.749 176.235 175.510 -0.041 0.000 1.024 705 N CA 0.974 54.007 53.050 -0.028 0.000 0.869 705 N CB -0.452 38.022 38.487 -0.021 0.000 1.022 705 N HN 0.148 nan 8.380 nan 0.000 0.433 706 T N 2.230 116.755 114.554 -0.048 0.000 2.902 706 T HA 0.043 4.393 4.350 0.000 0.000 0.317 706 T C 0.487 175.125 174.700 -0.102 0.000 1.064 706 T CA 0.113 62.180 62.100 -0.056 0.000 1.130 706 T CB -0.140 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 2.539 123.063 120.570 -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 60.059 61.300 -0.146 0.000 1.129 707 I CB 1.663 39.580 38.000 -0.138 0.000 1.308 707 I HN 0.565 nan 8.210 nan 0.000 0.466 708 I N -0.533 119.845 120.570 -0.319 0.000 4.526 708 I HA 0.474 4.644 4.170 0.000 0.000 0.330 708 I C -0.331 175.400 176.117 -0.644 0.000 1.323 708 I CA -0.146 60.980 61.300 -0.290 0.000 1.218 708 I CB -0.752 37.122 38.000 -0.209 0.000 1.233 708 I HN 0.603 nan 8.210 nan 0.000 0.430 709 N N 0.579 118.812 118.700 -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 51.364 53.050 -0.708 0.000 0.790 709 N CB 1.619 39.896 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 0.044 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 0.722 116.404 115.700 -0.030 0.000 2.641 711 S HA 0.015 4.485 4.470 0.000 0.000 0.261 711 S C 1.408 175.992 174.600 -0.027 0.000 1.257 711 S CA -0.578 57.601 58.200 -0.036 0.000 0.983 711 S CB 0.070 63.260 63.200 -0.018 0.000 0.990 711 S HN 0.450 nan 8.310 nan 0.000 0.572 712 E N 1.330 121.514 120.200 -0.026 0.000 2.279 712 E HA -0.232 4.118 4.350 0.000 0.000 0.205 712 E C 1.070 177.663 176.600 -0.011 0.000 1.028 712 E CA 1.840 58.228 56.400 -0.020 0.000 0.830 712 E CB -0.583 29.107 29.700 -0.017 0.000 0.736 712 E HN 0.675 nan 8.360 nan 0.000 0.478 713 N N -0.874 117.822 118.700 -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 -0.010 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 2.120 122.543 120.400 0.038 0.000 2.429 715 D HA 0.125 4.765 4.640 0.000 0.000 0.253 715 D C 1.698 178.055 176.300 0.095 0.000 1.294 715 D CA 0.375 54.403 54.000 0.046 0.000 1.063 715 D CB 1.043 41.862 40.800 0.031 0.000 1.096 715 D HN 0.312 nan 8.370 nan 0.000 0.516 716 T N -1.779 112.829 114.554 0.090 0.000 3.272 716 T HA 0.080 4.430 4.350 0.000 0.000 0.250 716 T C 0.840 175.579 174.700 0.064 0.000 1.082 716 T CA -0.610 61.563 62.100 0.122 0.000 0.968 716 T CB -0.161 68.699 68.868 -0.013 0.000 1.015 716 T HN 0.159 nan 8.240 nan 0.000 0.563 717 S N 0.844 116.584 115.700 0.068 0.000 2.707 717 S HA 0.410 4.880 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 -0.156 58.069 58.200 0.040 0.000 0.992 717 S CB 1.138 64.354 63.200 0.026 0.000 1.030 717 S HN 0.410 nan 8.310 nan 0.000 0.554 718 T N -1.799 112.784 114.554 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 -0.064 62.073 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 2.785 121.505 118.700 0.034 0.000 2.004 719 N HA -0.023 4.717 4.740 0.000 0.000 0.196 719 N C 1.369 176.885 175.510 0.009 0.000 1.064 719 N CA 1.692 54.753 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 -0.264 120.302 120.570 -0.008 0.000 3.095 721 I HA 0.406 4.576 4.170 0.000 0.000 0.310 721 I C -0.312 175.787 176.117 -0.030 0.000 1.196 721 I CA -1.100 60.195 61.300 -0.009 0.000 0.985 721 I CB 3.041 41.050 38.000 0.014 0.000 1.250 721 I HN 0.117 nan 8.210 nan 0.000 0.446 722 K N 4.357 124.739 120.400 -0.030 0.000 2.602 722 K HA 0.238 4.559 4.320 0.000 0.000 0.201 722 K C -0.409 176.160 176.600 -0.052 0.000 1.070 722 K CA -0.621 55.638 56.287 -0.047 0.000 1.026 722 K CB 0.375 32.855 32.500 -0.034 0.000 1.534 722 K HN 0.455 nan 8.250 nan 0.000 0.560 723 K N 2.256 122.608 120.400 -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 -0.371 55.879 56.287 -0.062 0.000 0.909 723 K CB 0.855 33.334 32.500 -0.035 0.000 1.097 723 K HN 0.286 nan 8.250 nan 0.000 0.492 724 I N 0.992 121.546 120.570 -0.026 0.000 2.533 724 I HA 0.222 4.392 4.170 0.000 0.000 0.290 724 I C -0.261 175.916 176.117 0.099 0.000 1.056 724 I CA -1.187 60.100 61.300 -0.022 0.000 1.057 724 I CB 2.148 40.139 38.000 -0.015 0.000 1.240 724 I HN 0.506 nan 8.210 nan 0.000 0.423 725 L N 6.112 127.395 121.223 0.100 0.000 2.562 725 L HA 0.085 4.425 4.340 0.000 0.000 0.271 725 L C 0.119 177.066 176.870 0.127 0.000 1.167 725 L CA 0.580 55.581 54.840 0.269 0.000 0.917 725 L CB 0.444 42.608 42.059 0.176 0.000 1.187 725 L HN 0.633 nan 8.230 nan 0.000 0.482 726 I N 5.487 126.135 120.570 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 -0.648 119.275 119.950 -0.045 0.000 2.643 727 F HA 0.670 5.197 4.527 0.000 0.000 0.314 727 F C -0.072 175.695 175.800 -0.056 0.000 1.096 727 F CA -0.965 57.006 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 3.488 118.909 115.700 -0.465 0.000 2.927 728 S HA 0.251 4.721 4.470 0.000 0.000 0.136 728 S C -1.659 172.707 174.600 -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 62.710 63.200 -0.138 0.000 1.612 728 S HN 0.463 nan 8.310 nan 0.000 0.579 729 K N 1.814 121.939 120.400 -0.457 0.000 2.139 729 K HA 0.582 4.902 4.320 0.000 0.000 0.243 729 K C 0.099 176.578 176.600 -0.202 0.000 0.983 729 K CA -0.845 55.226 56.287 -0.360 0.000 0.890 729 K CB 0.657 32.940 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 -0.147 55.996 56.287 -0.240 0.000 0.913 730 K CB 0.482 32.696 32.500 -0.477 0.000 1.062 730 K HN 0.812 nan 8.250 nan 0.000 0.485 731 G N 0.580 109.354 108.800 -0.043 0.000 2.432 731 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 731 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 731 G C 1.192 176.105 174.900 0.022 0.000 1.135 731 G CA 1.068 46.158 45.100 -0.015 0.000 0.767 731 G HN 0.679 nan 8.290 nan 0.000 0.550 732 Y N -0.450 119.821 120.300 -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 -0.228 57.851 58.100 -0.036 0.000 1.300 732 Y CB -0.142 38.295 38.460 -0.038 0.000 1.052 732 Y HN 0.227 nan 8.280 nan 0.000 0.529 733 E N 0.771 120.702 120.200 -0.449 0.000 2.349 733 E HA 0.283 4.633 4.350 0.000 0.000 0.201 733 E C 0.359 176.888 176.600 -0.118 0.000 1.087 733 E CA 0.073 56.276 56.400 -0.329 0.000 1.128 733 E CB 0.077 29.497 29.700 -0.466 0.000 1.188 733 E HN 0.619 nan 8.360 nan 0.000 0.445 734 I N -1.612 118.930 120.570 -0.046 0.000 3.357 734 I HA 0.326 4.496 4.170 0.000 0.000 0.267 734 I C 0.870 177.008 176.117 0.036 0.000 1.061 734 I CA -0.211 61.104 61.300 0.026 0.000 1.727 734 I CB 1.132 39.157 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