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 1oz3_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGXKLE GIDPQHPSXY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGXKLEAVD DATA SEQUENCE RXNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNXKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.468 176.519 -0.086 0.000 1.175 206 W CA 0.000 57.286 57.345 -0.098 0.000 1.226 206 W CB 0.000 29.363 29.460 -0.161 0.000 1.126 207 S N 2.240 117.582 115.700 -0.596 0.000 2.564 207 S HA 0.442 4.913 4.470 0.002 0.000 0.274 207 S C -0.047 173.964 174.600 -0.981 0.000 1.124 207 S CA -0.834 57.097 58.200 -0.448 0.000 0.869 207 S CB 1.367 64.469 63.200 -0.164 0.000 1.105 207 S HN 0.643 nan 8.310 nan 0.000 0.472 208 W N 1.661 122.711 121.300 -0.417 0.000 2.355 208 W HA -0.081 4.580 4.660 0.002 0.000 0.309 208 W C 2.589 179.021 176.519 -0.146 0.000 1.206 208 W CA 1.707 58.925 57.345 -0.211 0.000 1.284 208 W CB -0.166 29.342 29.460 0.079 0.000 1.145 208 W HN 1.006 nan 8.180 nan 0.000 0.502 209 E N -0.386 119.894 120.200 0.133 0.000 2.065 209 E HA -0.264 4.087 4.350 0.002 0.000 0.201 209 E C 1.927 178.516 176.600 -0.018 0.000 1.016 209 E CA 2.094 58.530 56.400 0.060 0.000 0.818 209 E CB -1.100 28.619 29.700 0.033 0.000 0.749 209 E HN 0.083 nan 8.360 nan 0.000 0.453 210 S N 0.150 115.780 115.700 -0.117 0.000 2.382 210 S HA -0.170 4.302 4.470 0.002 0.000 0.228 210 S C 1.706 176.235 174.600 -0.117 0.000 1.027 210 S CA 1.212 59.331 58.200 -0.136 0.000 0.991 210 S CB -0.504 62.578 63.200 -0.198 0.000 0.823 210 S HN 0.372 nan 8.310 nan 0.000 0.469 211 Y N 2.382 122.459 120.300 -0.372 0.000 2.163 211 Y HA 0.057 4.608 4.550 0.002 0.000 0.288 211 Y C 1.780 177.666 175.900 -0.024 0.000 1.136 211 Y CA 0.878 58.828 58.100 -0.249 0.000 1.147 211 Y CB -0.559 37.658 38.460 -0.405 0.000 0.987 211 Y HN 0.129 nan 8.280 nan 0.000 0.509 212 L N 0.142 121.395 121.223 0.049 0.000 2.551 212 L HA -0.160 4.181 4.340 0.002 0.000 0.230 212 L C 1.986 178.834 176.870 -0.036 0.000 1.163 212 L CA 0.929 55.788 54.840 0.031 0.000 0.826 212 L CB -0.332 41.810 42.059 0.139 0.000 0.943 212 L HN 0.286 nan 8.230 nan 0.000 0.452 213 E N 0.183 120.350 120.200 -0.056 0.000 2.110 213 E HA -0.107 4.244 4.350 0.002 0.000 0.193 213 E C 1.871 178.434 176.600 -0.063 0.000 0.950 213 E CA 0.814 57.186 56.400 -0.046 0.000 0.840 213 E CB 0.109 29.788 29.700 -0.035 0.000 0.809 213 E HN 0.608 nan 8.360 nan 0.000 0.465 214 E N 0.580 120.731 120.200 -0.082 0.000 2.418 214 E HA -0.110 4.241 4.350 0.002 0.000 0.197 214 E C 1.442 177.974 176.600 -0.112 0.000 1.026 214 E CA 0.676 57.033 56.400 -0.072 0.000 0.862 214 E CB 0.129 29.807 29.700 -0.037 0.000 0.799 214 E HN 0.010 nan 8.360 nan 0.000 0.518 215 Q N 0.747 120.429 119.800 -0.196 0.000 2.317 215 Q HA 0.123 4.464 4.340 0.002 0.000 0.220 215 Q C -0.107 175.830 176.000 -0.105 0.000 0.873 215 Q CA 0.115 55.793 55.803 -0.207 0.000 0.936 215 Q CB 0.550 29.019 28.738 -0.448 0.000 1.105 215 Q HN 0.236 nan 8.270 nan 0.000 0.520 216 K N 0.463 120.817 120.400 -0.077 0.000 3.278 216 K HA -0.198 4.123 4.320 0.002 0.000 0.270 216 K C -0.403 176.185 176.600 -0.020 0.000 0.955 216 K CA 0.480 56.746 56.287 -0.035 0.000 0.723 216 K CB -1.358 31.129 32.500 -0.022 0.000 1.382 216 K HN 0.275 nan 8.250 nan 0.000 0.461 217 A N 0.464 123.273 122.820 -0.019 0.000 2.437 217 A HA 0.906 5.227 4.320 0.002 0.000 0.288 217 A C -0.797 176.818 177.584 0.052 0.000 1.201 217 A CA -0.846 51.202 52.037 0.018 0.000 0.795 217 A CB 1.238 20.246 19.000 0.013 0.000 1.359 217 A HN 0.148 nan 8.150 nan 0.000 0.435 218 I N 0.315 120.932 120.570 0.078 0.000 2.865 218 I HA 0.414 4.585 4.170 0.002 0.000 0.302 218 I C 0.165 176.331 176.117 0.083 0.000 1.140 218 I CA -0.113 61.229 61.300 0.069 0.000 1.021 218 I CB 1.871 39.897 38.000 0.045 0.000 1.233 218 I HN 0.850 nan 8.210 nan 0.000 0.427 219 T N 0.771 115.347 114.554 0.036 0.000 2.882 219 T HA 0.704 5.055 4.350 0.002 0.000 0.287 219 T C 0.296 175.016 174.700 0.032 0.000 0.992 219 T CA -0.745 61.347 62.100 -0.012 0.000 1.076 219 T CB 1.470 70.217 68.868 -0.201 0.000 0.961 219 T HN 0.753 nan 8.240 nan 0.000 0.490 220 A N 5.020 127.901 122.820 0.102 0.000 2.561 220 A HA 0.376 4.697 4.320 0.002 0.000 0.251 220 A C -1.758 175.902 177.584 0.126 0.000 1.062 220 A CA -0.977 51.135 52.037 0.126 0.000 0.761 220 A CB -0.950 18.241 19.000 0.318 0.000 0.986 220 A HN 0.750 nan 8.150 nan 0.000 0.510 221 P HA 0.054 nan 4.420 nan 0.000 0.266 221 P C 1.404 178.791 177.300 0.146 0.000 1.195 221 P CA 0.244 63.367 63.100 0.038 0.000 0.768 221 P CB 0.413 32.100 31.700 -0.020 0.000 0.838 222 V N 1.148 121.138 119.914 0.127 0.000 2.380 222 V HA -0.283 3.838 4.120 0.002 0.000 0.251 222 V C 2.173 178.387 176.094 0.199 0.000 1.063 222 V CA 2.434 64.834 62.300 0.167 0.000 1.055 222 V CB -2.322 29.525 31.823 0.041 0.000 0.657 222 V HN 0.644 nan 8.190 nan 0.000 0.455 223 S N 0.656 116.405 115.700 0.080 0.000 2.465 223 S HA -0.049 4.422 4.470 0.002 0.000 0.241 223 S C 1.826 176.413 174.600 -0.021 0.000 1.000 223 S CA 1.771 59.992 58.200 0.035 0.000 0.964 223 S CB -0.910 62.291 63.200 0.000 0.000 0.763 223 S HN 0.661 nan 8.310 nan 0.000 0.512 224 L N -0.729 120.421 121.223 -0.121 0.000 2.395 224 L HA 0.263 4.605 4.340 0.002 0.000 0.218 224 L C 0.248 176.874 176.870 -0.408 0.000 1.130 224 L CA 0.273 54.829 54.840 -0.474 0.000 0.826 224 L CB -0.281 41.096 42.059 -1.137 0.000 0.941 224 L HN 0.272 nan 8.230 nan 0.000 0.451 225 F N -0.263 119.640 119.950 -0.078 0.000 2.399 225 F HA 0.251 4.779 4.527 0.002 0.000 0.328 225 F C 0.814 176.643 175.800 0.048 0.000 1.084 225 F CA -0.933 57.106 58.000 0.065 0.000 1.053 225 F CB 0.563 39.608 39.000 0.075 0.000 1.209 225 F HN -0.117 nan 8.300 nan 0.000 0.502 226 Q N 1.618 121.577 119.800 0.265 0.000 2.392 226 Q HA -0.010 4.331 4.340 0.002 0.000 0.262 226 Q C 0.673 176.770 176.000 0.162 0.000 1.003 226 Q CA 0.035 55.941 55.803 0.170 0.000 0.888 226 Q CB 0.515 29.334 28.738 0.135 0.000 1.260 226 Q HN 0.628 nan 8.270 nan 0.000 0.435 227 D N 1.171 121.641 120.400 0.117 0.000 2.157 227 D HA -0.204 4.437 4.640 0.002 0.000 0.191 227 D C 1.749 178.110 176.300 0.100 0.000 1.004 227 D CA 2.247 56.303 54.000 0.094 0.000 0.854 227 D CB -0.115 40.732 40.800 0.079 0.000 0.936 227 D HN 0.677 nan 8.370 nan 0.000 0.446 228 S N 0.095 115.865 115.700 0.116 0.000 2.399 228 S HA -0.202 4.269 4.470 0.002 0.000 0.231 228 S C 1.850 176.559 174.600 0.181 0.000 1.022 228 S CA 0.977 59.262 58.200 0.142 0.000 0.983 228 S CB -0.380 62.892 63.200 0.120 0.000 0.803 228 S HN 0.343 nan 8.310 nan 0.000 0.480 229 Q N 0.619 120.511 119.800 0.153 0.000 2.245 229 Q HA 0.289 4.631 4.340 0.002 0.000 0.201 229 Q C 2.334 178.397 176.000 0.105 0.000 0.955 229 Q CA 1.067 56.943 55.803 0.123 0.000 0.870 229 Q CB -0.252 28.560 28.738 0.124 0.000 0.945 229 Q HN 0.782 nan 8.270 nan 0.000 0.461 230 A N 0.286 123.161 122.820 0.092 0.000 2.063 230 A HA 0.095 4.416 4.320 0.002 0.000 0.211 230 A C 0.944 178.587 177.584 0.099 0.000 1.177 230 A CA -0.198 51.858 52.037 0.031 0.000 0.759 230 A CB 0.211 19.210 19.000 -0.001 0.000 0.857 230 A HN 0.193 nan 8.150 nan 0.000 0.468 231 V N 2.395 122.340 119.914 0.052 0.000 2.485 231 V HA 0.220 4.341 4.120 0.002 0.000 0.287 231 V C 1.379 177.313 176.094 -0.268 0.000 1.022 231 V CA 1.442 63.638 62.300 -0.173 0.000 1.067 231 V CB 0.956 32.657 31.823 -0.203 0.000 0.967 231 V HN 0.627 nan 8.190 nan 0.000 0.479 232 T N 1.824 116.140 114.554 -0.397 0.000 3.003 232 T HA 0.098 4.450 4.350 0.002 0.000 0.261 232 T C 1.035 175.511 174.700 -0.372 0.000 1.003 232 T CA 0.670 62.493 62.100 -0.461 0.000 0.917 232 T CB -0.233 68.425 68.868 -0.349 0.000 1.084 232 T HN 0.946 nan 8.240 nan 0.000 0.522 233 H N 0.122 119.053 119.070 -0.231 0.000 2.529 233 H HA 0.466 5.024 4.556 0.002 0.000 0.277 233 H C -0.032 175.206 175.328 -0.150 0.000 1.004 233 H CA -1.322 54.629 56.048 -0.161 0.000 1.167 233 H CB -0.651 29.055 29.762 -0.093 0.000 1.445 233 H HN 0.157 nan 8.280 nan 0.000 0.554 234 N N 1.485 120.202 118.700 0.029 0.000 2.498 234 N HA 0.198 4.939 4.740 0.002 0.000 0.287 234 N C -0.362 175.157 175.510 0.015 0.000 1.097 234 N CA -0.415 52.673 53.050 0.064 0.000 0.973 234 N CB 1.621 40.148 38.487 0.067 0.000 1.153 234 N HN 0.325 nan 8.380 nan 0.000 0.472 235 K N 0.848 121.312 120.400 0.107 0.000 2.098 235 K HA 0.210 4.531 4.320 0.002 0.000 0.261 235 K C -0.076 176.664 176.600 0.233 0.000 0.987 235 K CA -0.686 55.672 56.287 0.117 0.000 0.916 235 K CB 0.876 33.410 32.500 0.058 0.000 1.039 235 K HN 0.329 nan 8.250 nan 0.000 0.455 236 N N 1.220 120.058 118.700 0.231 0.000 2.439 236 N HA 0.077 4.818 4.740 0.002 0.000 0.243 236 N C 0.357 175.899 175.510 0.054 0.000 1.088 236 N CA -0.088 53.066 53.050 0.173 0.000 0.940 236 N CB 1.000 39.588 38.487 0.169 0.000 1.180 236 N HN 0.770 nan 8.380 nan 0.000 0.505 237 G N 2.529 111.287 108.800 -0.070 0.000 2.985 237 G HA2 0.017 3.978 3.960 0.002 0.000 0.209 237 G HA3 0.017 3.978 3.960 0.002 0.000 0.209 237 G C 0.263 174.997 174.900 -0.276 0.000 1.165 237 G CA -0.223 44.772 45.100 -0.174 0.000 0.776 237 G HN 0.473 nan 8.290 nan 0.000 0.541 238 F N 1.398 121.270 119.950 -0.130 0.000 2.484 238 F HA 0.389 4.917 4.527 0.002 0.000 0.360 238 F C 0.677 176.425 175.800 -0.087 0.000 1.101 238 F CA 0.003 57.917 58.000 -0.143 0.000 1.251 238 F CB 1.088 39.974 39.000 -0.190 0.000 1.132 238 F HN -0.241 nan 8.300 nan 0.000 0.570 239 K N 3.796 124.257 120.400 0.101 0.000 2.375 239 K HA 0.429 4.750 4.320 0.002 0.000 0.249 239 K C -0.741 175.886 176.600 0.045 0.000 0.942 239 K CA -0.887 55.430 56.287 0.050 0.000 0.806 239 K CB 2.170 34.681 32.500 0.018 0.000 1.227 239 K HN 0.518 nan 8.250 nan 0.000 0.430 240 L N 1.834 123.068 121.223 0.017 0.000 2.578 240 L HA 0.070 4.411 4.340 0.002 0.000 0.279 240 L C 1.158 178.035 176.870 0.012 0.000 1.227 240 L CA 0.971 55.810 54.840 -0.002 0.000 0.900 240 L CB -0.675 41.376 42.059 -0.014 0.000 1.144 240 L HN 0.947 nan 8.230 nan 0.000 0.496 244 L N -2.304 119.139 121.223 0.366 0.000 2.816 244 L HA 0.626 4.967 4.340 0.002 0.000 0.262 244 L C -1.382 175.682 176.870 0.324 0.000 1.106 244 L CA -1.122 53.881 54.840 0.272 0.000 0.973 244 L CB 1.657 43.927 42.059 0.350 0.000 1.570 244 L HN 0.541 nan 8.230 nan 0.000 0.379 245 E N -0.883 119.443 120.200 0.210 0.000 2.277 245 E HA 0.818 5.170 4.350 0.002 0.000 0.266 245 E C -0.787 175.901 176.600 0.148 0.000 0.901 245 E CA -0.849 55.700 56.400 0.248 0.000 0.782 245 E CB 2.390 32.296 29.700 0.344 0.000 1.228 245 E HN 1.005 nan 8.360 nan 0.000 0.424 246 G N 0.729 109.662 108.800 0.221 0.000 2.466 246 G HA2 0.376 4.337 3.960 0.002 0.000 0.291 246 G HA3 0.376 4.337 3.960 0.002 0.000 0.291 246 G C -0.998 174.017 174.900 0.192 0.000 1.460 246 G CA -0.988 44.207 45.100 0.159 0.000 0.791 246 G HN 0.578 nan 8.290 nan 0.000 0.505 247 I N -1.357 119.225 120.570 0.020 0.000 2.720 247 I HA 0.534 4.705 4.170 0.002 0.000 0.287 247 I C -0.420 175.697 176.117 0.001 0.000 1.090 247 I CA -0.579 60.663 61.300 -0.095 0.000 1.384 247 I CB 1.213 39.101 38.000 -0.187 0.000 1.420 247 I HN 0.291 nan 8.210 nan 0.000 0.575 248 D N 5.634 126.101 120.400 0.112 0.000 2.325 248 D HA 0.263 4.904 4.640 0.002 0.000 0.251 248 D C -1.781 174.441 176.300 -0.130 0.000 1.196 248 D CA -2.444 51.593 54.000 0.061 0.000 0.866 248 D CB 1.551 42.454 40.800 0.171 0.000 1.101 248 D HN 0.310 nan 8.370 nan 0.000 0.476 249 P HA -0.137 nan 4.420 nan 0.000 0.218 249 P C 0.946 178.138 177.300 -0.180 0.000 1.146 249 P CA 1.214 64.148 63.100 -0.278 0.000 0.813 249 P CB 0.252 31.707 31.700 -0.408 0.000 0.778 250 Q N -2.290 117.384 119.800 -0.210 0.000 2.378 250 Q HA -0.055 4.286 4.340 0.002 0.000 0.205 250 Q C 0.182 175.889 176.000 -0.488 0.000 0.954 250 Q CA 0.781 56.405 55.803 -0.298 0.000 0.901 250 Q CB 0.095 28.663 28.738 -0.284 0.000 0.981 250 Q HN 0.482 nan 8.270 nan 0.000 0.483 251 H N -0.803 118.226 119.070 -0.068 0.000 2.490 251 H HA 0.159 4.715 4.556 0.002 0.000 0.230 251 H C -2.118 173.229 175.328 0.031 0.000 1.417 251 H CA -1.607 54.436 56.048 -0.008 0.000 1.449 251 H CB 1.234 31.000 29.762 0.007 0.000 1.649 251 H HN 0.090 nan 8.280 nan 0.000 0.519 252 P HA -0.087 nan 4.420 nan 0.000 0.242 252 P C 0.988 178.419 177.300 0.218 0.000 1.197 252 P CA 0.543 63.752 63.100 0.182 0.000 0.765 252 P CB 0.278 32.125 31.700 0.244 0.000 0.936 256 F N 2.527 122.571 119.950 0.157 0.000 2.603 256 F HA 0.647 5.175 4.527 0.002 0.000 0.317 256 F C -0.457 175.334 175.800 -0.015 0.000 1.066 256 F CA -1.154 56.876 58.000 0.051 0.000 0.941 256 F CB 1.317 40.440 39.000 0.205 0.000 1.291 256 F HN 0.132 nan 8.300 nan 0.000 0.472 257 I N 3.601 124.211 120.570 0.067 0.000 2.496 257 I HA 0.252 4.423 4.170 0.002 0.000 0.285 257 I C -0.267 175.909 176.117 0.098 0.000 1.080 257 I CA -0.038 61.278 61.300 0.025 0.000 1.404 257 I CB 0.097 37.920 38.000 -0.295 0.000 1.403 257 I HN 0.342 nan 8.210 nan 0.000 0.539 258 L N 5.718 127.005 121.223 0.107 0.000 2.370 258 L HA 0.565 4.906 4.340 0.002 0.000 0.266 258 L C -0.007 176.909 176.870 0.077 0.000 1.002 258 L CA -0.540 54.288 54.840 -0.020 0.000 0.818 258 L CB 2.359 44.320 42.059 -0.163 0.000 1.325 258 L HN 0.481 nan 8.230 nan 0.000 0.418 259 T N 0.713 115.296 114.554 0.048 0.000 2.856 259 T HA 0.371 4.722 4.350 0.002 0.000 0.283 259 T C -0.233 174.442 174.700 -0.041 0.000 1.008 259 T CA -0.505 61.642 62.100 0.079 0.000 0.997 259 T CB 2.230 71.191 68.868 0.155 0.000 0.992 259 T HN 0.197 nan 8.240 nan 0.000 0.454 260 V N 3.143 123.032 119.914 -0.043 0.000 2.425 260 V HA 0.238 4.359 4.120 0.002 0.000 0.276 260 V C 1.247 177.270 176.094 -0.118 0.000 1.017 260 V CA 0.207 62.435 62.300 -0.120 0.000 1.062 260 V CB -0.038 31.754 31.823 -0.051 0.000 0.997 260 V HN 1.154 nan 8.190 nan 0.000 0.476 261 A N 4.394 127.096 122.820 -0.197 0.000 1.997 261 A HA 0.254 4.576 4.320 0.002 0.000 0.212 261 A C 0.833 178.304 177.584 -0.190 0.000 1.178 261 A CA 0.507 52.430 52.037 -0.190 0.000 0.698 261 A CB 0.227 19.095 19.000 -0.221 0.000 0.842 261 A HN 0.771 nan 8.150 nan 0.000 0.458 262 E N -1.368 118.685 120.200 -0.245 0.000 2.380 262 E HA 0.498 4.849 4.350 0.002 0.000 0.281 262 E C -2.146 174.367 176.600 -0.146 0.000 0.999 262 E CA -0.504 55.792 56.400 -0.172 0.000 0.800 262 E CB 2.048 31.641 29.700 -0.179 0.000 1.228 262 E HN -0.024 nan 8.360 nan 0.000 0.436 263 V N 2.295 122.204 119.914 -0.009 0.000 2.604 263 V HA 0.531 4.652 4.120 0.002 0.000 0.305 263 V C -0.841 175.336 176.094 0.139 0.000 1.043 263 V CA -0.741 61.598 62.300 0.066 0.000 0.888 263 V CB 1.605 33.453 31.823 0.042 0.000 0.995 263 V HN 0.811 nan 8.190 nan 0.000 0.429 264 C N 4.849 124.277 119.300 0.214 0.000 2.660 264 C HA 0.718 5.179 4.460 0.002 0.000 0.336 264 C C 1.010 176.046 174.990 0.077 0.000 1.058 264 C CA 0.484 59.545 59.018 0.071 0.000 1.368 264 C CB -0.554 27.158 27.740 -0.048 0.000 1.884 264 C HN 1.556 nan 8.230 nan 0.000 0.454 265 G N 4.575 113.391 108.800 0.027 0.000 2.596 265 G HA2 -0.358 3.603 3.960 0.002 0.000 0.304 265 G HA3 -0.358 3.603 3.960 0.002 0.000 0.304 265 G C 0.220 175.188 174.900 0.114 0.000 1.189 265 G CA 1.118 46.240 45.100 0.038 0.000 0.986 265 G HN 1.139 nan 8.290 nan 0.000 0.548 266 Y N 4.080 124.328 120.300 -0.087 0.000 2.532 266 Y HA 0.529 5.080 4.550 0.002 0.000 0.283 266 Y C 1.461 177.440 175.900 0.132 0.000 1.181 266 Y CA 0.164 58.244 58.100 -0.033 0.000 1.256 266 Y CB -0.092 38.255 38.460 -0.189 0.000 1.112 266 Y HN 0.413 nan 8.280 nan 0.000 0.521 267 R N 0.535 121.148 120.500 0.188 0.000 2.892 267 R HA 0.777 5.118 4.340 0.002 0.000 0.265 267 R C -1.475 174.967 176.300 0.237 0.000 1.025 267 R CA -1.099 55.145 56.100 0.240 0.000 0.982 267 R CB 2.111 32.661 30.300 0.416 0.000 1.185 267 R HN 0.160 nan 8.270 nan 0.000 0.484 268 L N -2.083 119.237 121.223 0.162 0.000 2.466 268 L HA 0.671 5.012 4.340 0.002 0.000 0.258 268 L C -0.921 175.660 176.870 -0.482 0.000 0.973 268 L CA -1.185 53.579 54.840 -0.127 0.000 0.826 268 L CB 2.260 44.124 42.059 -0.326 0.000 1.372 268 L HN 0.498 nan 8.230 nan 0.000 0.409 269 R N 2.152 122.062 120.500 -0.983 0.000 2.294 269 R HA 0.771 5.112 4.340 0.002 0.000 0.319 269 R C -1.562 174.253 176.300 -0.808 0.000 0.984 269 R CA -0.497 54.818 56.100 -1.309 0.000 0.861 269 R CB 1.200 30.447 30.300 -1.755 0.000 1.104 269 R HN 0.797 nan 8.270 nan 0.000 0.451 270 L N 3.668 124.350 121.223 -0.902 0.000 2.325 270 L HA 0.432 4.774 4.340 0.002 0.000 0.278 270 L C -0.031 176.499 176.870 -0.567 0.000 1.023 270 L CA -0.825 53.540 54.840 -0.792 0.000 0.811 270 L CB 1.633 43.020 42.059 -1.120 0.000 1.249 270 L HN 0.597 nan 8.230 nan 0.000 0.431 271 H N 2.368 121.200 119.070 -0.397 0.000 2.538 271 H HA 0.359 4.916 4.556 0.002 0.000 0.353 271 H C -1.409 173.868 175.328 -0.085 0.000 1.109 271 H CA -0.764 55.197 56.048 -0.144 0.000 1.192 271 H CB 1.569 31.294 29.762 -0.062 0.000 1.555 271 H HN 0.334 nan 8.280 nan 0.000 0.518 272 F N 3.237 122.823 119.950 -0.606 0.000 2.438 272 F HA 0.058 4.586 4.527 0.002 0.000 0.360 272 F C 0.539 176.146 175.800 -0.322 0.000 1.118 272 F CA -0.385 57.420 58.000 -0.324 0.000 1.164 272 F CB 0.183 39.023 39.000 -0.268 0.000 1.131 272 F HN 0.468 nan 8.300 nan 0.000 0.527 273 D N 2.320 122.798 120.400 0.129 0.000 2.487 273 D HA 0.323 4.964 4.640 0.002 0.000 0.243 273 D C 1.190 177.591 176.300 0.169 0.000 1.154 273 D CA 1.543 55.677 54.000 0.224 0.000 0.876 273 D CB 0.787 41.736 40.800 0.248 0.000 1.161 273 D HN 0.808 nan 8.370 nan 0.000 0.478 274 G N 1.165 110.045 108.800 0.133 0.000 2.254 274 G HA2 -0.262 3.699 3.960 0.002 0.000 0.225 274 G HA3 -0.262 3.699 3.960 0.002 0.000 0.225 274 G C 0.040 174.777 174.900 -0.272 0.000 1.003 274 G CA -0.213 44.821 45.100 -0.109 0.000 0.622 274 G HN 0.464 nan 8.290 nan 0.000 0.507 275 Y N 0.942 121.311 120.300 0.114 0.000 2.545 275 Y HA 0.726 5.277 4.550 0.002 0.000 0.324 275 Y C 1.165 177.202 175.900 0.229 0.000 1.220 275 Y CA -0.090 58.078 58.100 0.114 0.000 1.290 275 Y CB 1.162 39.622 38.460 0.001 0.000 1.355 275 Y HN 0.168 nan 8.280 nan 0.000 0.516 276 S N 0.678 116.631 115.700 0.421 0.000 2.568 276 S HA -0.048 4.423 4.470 0.002 0.000 0.282 276 S C 1.171 175.951 174.600 0.301 0.000 1.338 276 S CA -0.186 58.172 58.200 0.263 0.000 1.045 276 S CB 0.282 63.514 63.200 0.055 0.000 0.873 276 S HN 0.797 nan 8.310 nan 0.000 0.516 277 E N 2.151 122.494 120.200 0.239 0.000 2.333 277 E HA -0.155 4.196 4.350 0.002 0.000 0.198 277 E C 2.009 178.659 176.600 0.084 0.000 1.007 277 E CA 1.419 57.945 56.400 0.210 0.000 0.845 277 E CB -0.867 28.872 29.700 0.066 0.000 0.766 277 E HN 0.820 nan 8.360 nan 0.000 0.507 278 C N 0.613 119.870 119.300 -0.072 0.000 2.422 278 C HA 0.001 4.462 4.460 0.002 0.000 0.286 278 C C 2.011 176.882 174.990 -0.199 0.000 1.412 278 C CA 0.306 59.216 59.018 -0.180 0.000 1.786 278 C CB -1.279 26.290 27.740 -0.285 0.000 1.835 278 C HN 0.365 nan 8.230 nan 0.000 0.533 279 H N 0.357 119.479 119.070 0.087 0.000 2.539 279 H HA 0.220 4.777 4.556 0.002 0.000 0.269 279 H C -0.199 175.314 175.328 0.309 0.000 0.980 279 H CA 0.272 56.370 56.048 0.083 0.000 1.152 279 H CB -0.384 29.291 29.762 -0.147 0.000 1.407 279 H HN 0.532 nan 8.280 nan 0.000 0.564 280 D N 1.557 122.155 120.400 0.331 0.000 2.423 280 D HA 0.122 4.763 4.640 0.002 0.000 0.238 280 D C 0.423 176.861 176.300 0.229 0.000 1.142 280 D CA 0.458 54.586 54.000 0.212 0.000 0.884 280 D CB 0.462 41.273 40.800 0.018 0.000 1.199 280 D HN 0.214 nan 8.370 nan 0.000 0.438 281 F N -1.613 118.282 119.950 -0.093 0.000 2.626 281 F HA 0.696 5.224 4.527 0.002 0.000 0.311 281 F C -1.421 174.255 175.800 -0.206 0.000 1.088 281 F CA -1.507 56.461 58.000 -0.053 0.000 0.949 281 F CB 0.903 39.919 39.000 0.027 0.000 1.322 281 F HN 0.145 nan 8.300 nan 0.000 0.461 282 W N 2.397 123.749 121.300 0.086 0.000 2.496 282 W HA 0.694 5.355 4.660 0.001 0.000 0.327 282 W C -0.615 175.927 176.519 0.039 0.000 1.086 282 W CA -0.709 56.621 57.345 -0.024 0.000 1.222 282 W CB 1.838 31.317 29.460 0.031 0.000 1.304 282 W HN 0.576 nan 8.180 nan 0.000 0.547 283 V N 0.129 120.138 119.914 0.158 0.000 3.160 283 V HA 0.592 4.713 4.120 0.002 0.000 0.310 283 V C -0.472 175.657 176.094 0.058 0.000 1.181 283 V CA -1.399 60.957 62.300 0.093 0.000 1.047 283 V CB 1.623 33.425 31.823 -0.036 0.000 1.068 283 V HN 0.514 nan 8.190 nan 0.000 0.441 284 N N 0.758 119.479 118.700 0.035 0.000 2.513 284 N HA 0.514 5.255 4.740 0.002 0.000 0.274 284 N C 1.085 176.450 175.510 -0.241 0.000 1.189 284 N CA 0.208 53.253 53.050 -0.008 0.000 0.975 284 N CB 1.751 40.322 38.487 0.140 0.000 1.157 284 N HN 1.042 nan 8.380 nan 0.000 0.465 285 A N 1.354 123.856 122.820 -0.530 0.000 2.070 285 A HA -0.180 4.141 4.320 0.002 0.000 0.220 285 A C 1.176 178.589 177.584 -0.284 0.000 1.159 285 A CA 1.157 52.883 52.037 -0.518 0.000 0.656 285 A CB -0.521 18.029 19.000 -0.749 0.000 0.800 285 A HN 0.765 nan 8.150 nan 0.000 0.453 286 N N -0.162 118.409 118.700 -0.216 0.000 2.322 286 N HA 0.048 4.789 4.740 0.002 0.000 0.216 286 N C 0.151 175.659 175.510 -0.003 0.000 1.144 286 N CA 0.528 53.596 53.050 0.029 0.000 0.830 286 N CB -0.632 37.999 38.487 0.240 0.000 1.034 286 N HN 0.131 nan 8.380 nan 0.000 0.484 287 S N 1.806 117.458 115.700 -0.081 0.000 2.546 287 S HA 0.097 4.568 4.470 0.002 0.000 0.290 287 S C -1.396 173.123 174.600 -0.135 0.000 1.290 287 S CA -0.848 57.289 58.200 -0.105 0.000 1.069 287 S CB 0.665 63.776 63.200 -0.148 0.000 0.846 287 S HN 0.249 nan 8.310 nan 0.000 0.495 288 P HA 0.201 nan 4.420 nan 0.000 0.255 288 P C -0.223 176.832 177.300 -0.409 0.000 1.248 288 P CA 0.224 63.198 63.100 -0.209 0.000 0.807 288 P CB 0.138 31.752 31.700 -0.143 0.000 1.150 289 D N 0.535 120.686 120.400 -0.416 0.000 2.368 289 D HA 0.171 4.812 4.640 0.002 0.000 0.218 289 D C 0.959 176.963 176.300 -0.493 0.000 1.112 289 D CA 0.166 53.882 54.000 -0.473 0.000 0.834 289 D CB 0.853 41.455 40.800 -0.330 0.000 0.953 289 D HN 0.378 nan 8.370 nan 0.000 0.505 290 I N -2.540 117.640 120.570 -0.649 0.000 2.828 290 I HA 0.521 4.692 4.170 0.002 0.000 0.302 290 I C -0.892 174.731 176.117 -0.823 0.000 1.101 290 I CA -0.782 60.219 61.300 -0.497 0.000 1.031 290 I CB 2.725 40.642 38.000 -0.138 0.000 1.231 290 I HN -0.253 nan 8.210 nan 0.000 0.427 291 H N 1.488 120.350 119.070 -0.346 0.000 3.012 291 H HA 0.486 5.043 4.556 0.002 0.000 0.367 291 H C -2.840 171.752 175.328 -1.227 0.000 1.211 291 H CA -1.539 53.932 56.048 -0.963 0.000 1.139 291 H CB 2.394 31.292 29.762 -1.440 0.000 1.838 291 H HN 0.418 nan 8.280 nan 0.000 0.550 292 P HA 0.146 nan 4.420 nan 0.000 0.274 292 P C -0.311 176.740 177.300 -0.416 0.000 1.237 292 P CA -0.449 62.061 63.100 -0.982 0.000 0.793 292 P CB 0.480 31.757 31.700 -0.705 0.000 0.977 293 A N 1.325 123.840 122.820 -0.508 0.000 2.567 293 A HA 0.377 4.698 4.320 0.002 0.000 0.240 293 A C 1.488 178.716 177.584 -0.592 0.000 1.053 293 A CA 1.009 52.478 52.037 -0.947 0.000 0.755 293 A CB -1.666 16.229 19.000 -1.841 0.000 0.978 293 A HN 0.894 nan 8.150 nan 0.000 0.507 294 G N 1.261 109.884 108.800 -0.296 0.000 2.213 294 G HA2 -0.332 3.629 3.960 0.002 0.000 0.226 294 G HA3 -0.332 3.629 3.960 0.002 0.000 0.226 294 G C 0.842 175.745 174.900 0.005 0.000 0.992 294 G CA 0.914 45.990 45.100 -0.039 0.000 0.632 294 G HN 1.429 nan 8.290 nan 0.000 0.511 295 W N 1.912 123.153 121.300 -0.099 0.000 2.388 295 W HA 0.079 4.740 4.660 0.002 0.000 0.294 295 W C 2.282 178.735 176.519 -0.109 0.000 1.212 295 W CA 2.671 59.928 57.345 -0.145 0.000 1.271 295 W CB -0.427 28.909 29.460 -0.206 0.000 1.126 295 W HN 0.514 nan 8.180 nan 0.000 0.535 296 F N 1.167 121.156 119.950 0.065 0.000 2.126 296 F HA -0.182 4.347 4.527 0.002 0.000 0.299 296 F C 2.138 177.802 175.800 -0.227 0.000 1.096 296 F CA 2.127 60.005 58.000 -0.204 0.000 1.255 296 F CB -1.453 37.565 39.000 0.030 0.000 0.997 296 F HN 0.016 nan 8.300 nan 0.000 0.479 297 E N 1.526 120.984 120.200 -1.237 0.000 2.152 297 E HA -0.161 4.190 4.350 0.002 0.000 0.192 297 E C 1.790 178.114 176.600 -0.461 0.000 0.983 297 E CA 1.121 56.992 56.400 -0.882 0.000 0.818 297 E CB -0.183 29.007 29.700 -0.850 0.000 0.758 297 E HN 0.612 nan 8.360 nan 0.000 0.467 298 K N -0.265 119.882 120.400 -0.423 0.000 2.366 298 K HA -0.014 4.307 4.320 0.002 0.000 0.198 298 K C 1.614 178.010 176.600 -0.339 0.000 1.044 298 K CA 1.371 57.477 56.287 -0.301 0.000 0.973 298 K CB 0.218 32.584 32.500 -0.223 0.000 0.767 298 K HN 0.141 nan 8.250 nan 0.000 0.475 299 T N -3.736 110.518 114.554 -0.501 0.000 3.091 299 T HA 0.257 4.608 4.350 0.002 0.000 0.277 299 T C 1.003 175.417 174.700 -0.477 0.000 0.996 299 T CA 0.103 61.901 62.100 -0.503 0.000 0.897 299 T CB 0.923 69.274 68.868 -0.862 0.000 1.109 299 T HN 0.215 nan 8.240 nan 0.000 0.534 300 G N 1.862 110.415 108.800 -0.413 0.000 2.149 300 G HA2 -0.186 3.775 3.960 0.002 0.000 0.235 300 G HA3 -0.186 3.775 3.960 0.002 0.000 0.235 300 G C -0.276 174.337 174.900 -0.478 0.000 1.018 300 G CA -0.180 44.690 45.100 -0.383 0.000 0.728 300 G HN 0.736 nan 8.290 nan 0.000 0.508 301 H N 0.080 119.001 119.070 -0.247 0.000 2.529 301 H HA 0.389 4.947 4.556 0.002 0.000 0.348 301 H C 0.319 175.689 175.328 0.070 0.000 1.152 301 H CA -0.432 55.523 56.048 -0.155 0.000 1.202 301 H CB 1.367 30.825 29.762 -0.506 0.000 1.562 301 H HN 0.226 nan 8.280 nan 0.000 0.515 302 K N 2.250 122.774 120.400 0.206 0.000 2.218 302 K HA 0.226 4.547 4.320 0.002 0.000 0.276 302 K C -0.373 176.241 176.600 0.023 0.000 1.022 302 K CA -0.640 55.726 56.287 0.131 0.000 0.946 302 K CB 1.408 33.955 32.500 0.078 0.000 1.000 302 K HN 0.147 nan 8.250 nan 0.000 0.468 303 L N 3.994 125.059 121.223 -0.263 0.000 2.316 303 L HA 0.192 4.533 4.340 0.002 0.000 0.280 303 L C -0.813 175.747 176.870 -0.518 0.000 1.006 303 L CA -0.532 53.954 54.840 -0.589 0.000 0.836 303 L CB 1.452 42.581 42.059 -1.550 0.000 1.221 303 L HN 0.614 nan 8.230 nan 0.000 0.418 304 Q N 6.802 126.268 119.800 -0.557 0.000 2.262 304 Q HA 0.284 4.626 4.340 0.002 0.000 0.272 304 Q C -2.168 173.520 176.000 -0.521 0.000 1.076 304 Q CA -1.519 53.919 55.803 -0.609 0.000 0.905 304 Q CB 0.426 28.486 28.738 -1.131 0.000 1.182 304 Q HN 0.463 nan 8.270 nan 0.000 0.390 305 P HA 0.259 nan 4.420 nan 0.000 0.276 305 P C -2.522 174.658 177.300 -0.200 0.000 1.261 305 P CA -1.590 61.236 63.100 -0.457 0.000 0.800 305 P CB -0.183 31.352 31.700 -0.276 0.000 1.066 306 P HA 0.040 nan 4.420 nan 0.000 0.269 306 P C 1.131 178.427 177.300 -0.007 0.000 1.215 306 P CA -0.065 62.983 63.100 -0.086 0.000 0.780 306 P CB 0.491 32.103 31.700 -0.146 0.000 0.898 307 K N 2.149 122.394 120.400 -0.257 0.000 2.066 307 K HA -0.275 4.047 4.320 0.002 0.000 0.221 307 K C 2.077 178.647 176.600 -0.050 0.000 1.056 307 K CA 2.630 58.682 56.287 -0.392 0.000 0.950 307 K CB -1.202 30.823 32.500 -0.793 0.000 0.726 307 K HN 0.673 nan 8.250 nan 0.000 0.456 308 G N -0.596 108.224 108.800 0.033 0.000 2.432 308 G HA2 -0.171 3.790 3.960 0.002 0.000 0.219 308 G HA3 -0.171 3.790 3.960 0.002 0.000 0.219 308 G C 0.389 175.358 174.900 0.115 0.000 1.135 308 G CA 0.662 45.806 45.100 0.074 0.000 0.767 308 G HN 0.322 nan 8.290 nan 0.000 0.550 309 Y N 0.558 120.857 120.300 -0.002 0.000 2.279 309 Y HA 0.291 4.842 4.550 0.002 0.000 0.350 309 Y C 0.701 176.600 175.900 -0.001 0.000 1.288 309 Y CA -0.303 57.803 58.100 0.010 0.000 1.547 309 Y CB 0.687 39.160 38.460 0.020 0.000 1.381 309 Y HN -0.115 nan 8.280 nan 0.000 0.630 310 K N 0.939 121.452 120.400 0.189 0.000 2.259 310 K HA 0.155 4.476 4.320 0.002 0.000 0.252 310 K C 0.427 177.101 176.600 0.123 0.000 0.936 310 K CA -0.706 55.646 56.287 0.108 0.000 0.810 310 K CB 1.739 34.277 32.500 0.063 0.000 1.143 310 K HN 0.716 nan 8.250 nan 0.000 0.427 311 E N 2.124 122.351 120.200 0.046 0.000 2.110 311 E HA -0.303 4.048 4.350 0.002 0.000 0.225 311 E C 1.053 177.727 176.600 0.123 0.000 1.063 311 E CA 2.128 58.543 56.400 0.025 0.000 0.906 311 E CB 0.239 29.940 29.700 0.002 0.000 0.795 311 E HN 0.560 nan 8.360 nan 0.000 0.479 312 E N -0.187 120.081 120.200 0.112 0.000 2.204 312 E HA -0.176 4.175 4.350 0.002 0.000 0.194 312 E C 2.017 178.699 176.600 0.137 0.000 0.989 312 E CA 0.737 57.211 56.400 0.123 0.000 0.824 312 E CB -0.069 29.680 29.700 0.081 0.000 0.756 312 E HN 0.364 nan 8.360 nan 0.000 0.477 313 E N 0.324 120.610 120.200 0.143 0.000 2.118 313 E HA -0.168 4.183 4.350 0.002 0.000 0.195 313 E C 0.456 177.205 176.600 0.249 0.000 0.992 313 E CA 0.387 56.879 56.400 0.154 0.000 0.804 313 E CB -0.176 29.589 29.700 0.109 0.000 0.741 313 E HN 0.114 nan 8.360 nan 0.000 0.458 314 F N 1.974 122.023 119.950 0.166 0.000 2.504 314 F HA 0.021 4.549 4.527 0.002 0.000 0.369 314 F C -0.010 175.821 175.800 0.052 0.000 1.082 314 F CA -0.288 57.745 58.000 0.055 0.000 1.216 314 F CB 0.579 39.424 39.000 -0.258 0.000 1.108 314 F HN -0.249 nan 8.300 nan 0.000 0.554 315 S N 4.288 119.574 115.700 -0.689 0.000 2.547 315 S HA 0.239 4.710 4.470 0.002 0.000 0.281 315 S C 0.052 174.209 174.600 -0.738 0.000 1.118 315 S CA -0.985 56.946 58.200 -0.448 0.000 0.947 315 S CB 0.760 63.900 63.200 -0.101 0.000 1.053 315 S HN 0.882 nan 8.310 nan 0.000 0.482 316 W N 2.126 123.267 121.300 -0.265 0.000 2.358 316 W HA -0.140 4.521 4.660 0.002 0.000 0.303 316 W C 2.889 179.416 176.519 0.013 0.000 1.208 316 W CA 1.946 59.278 57.345 -0.022 0.000 1.274 316 W CB -0.242 29.341 29.460 0.204 0.000 1.138 316 W HN 0.942 nan 8.180 nan 0.000 0.515 317 S N -0.541 115.298 115.700 0.233 0.000 2.368 317 S HA -0.261 4.210 4.470 0.002 0.000 0.225 317 S C 1.675 176.338 174.600 0.105 0.000 1.030 317 S CA 1.328 59.624 58.200 0.160 0.000 0.999 317 S CB -0.784 62.479 63.200 0.106 0.000 0.844 317 S HN 0.403 nan 8.310 nan 0.000 0.459 318 Q N -0.609 119.217 119.800 0.043 0.000 2.079 318 Q HA -0.089 4.253 4.340 0.002 0.000 0.200 318 Q C 2.035 178.079 176.000 0.073 0.000 0.974 318 Q CA 1.548 57.372 55.803 0.034 0.000 0.840 318 Q CB -0.306 28.432 28.738 0.000 0.000 0.898 318 Q HN 0.739 nan 8.270 nan 0.000 0.430 319 Y N 1.078 121.299 120.300 -0.132 0.000 2.200 319 Y HA -0.159 4.392 4.550 0.002 0.000 0.290 319 Y C 1.869 177.807 175.900 0.063 0.000 1.137 319 Y CA 1.174 59.219 58.100 -0.092 0.000 1.163 319 Y CB -0.148 38.108 38.460 -0.339 0.000 0.988 319 Y HN 0.019 nan 8.280 nan 0.000 0.518 320 L N -0.327 121.010 121.223 0.191 0.000 2.217 320 L HA -0.146 4.195 4.340 0.002 0.000 0.211 320 L C 2.623 179.528 176.870 0.059 0.000 1.107 320 L CA 1.357 56.287 54.840 0.149 0.000 0.783 320 L CB -0.481 41.728 42.059 0.250 0.000 0.919 320 L HN 0.121 nan 8.230 nan 0.000 0.442 321 R N -0.235 120.299 120.500 0.057 0.000 2.073 321 R HA -0.159 4.182 4.340 0.002 0.000 0.229 321 R C 2.536 178.840 176.300 0.006 0.000 1.120 321 R CA 1.693 57.813 56.100 0.034 0.000 0.967 321 R CB -0.162 30.161 30.300 0.039 0.000 0.862 321 R HN 0.195 nan 8.270 nan 0.000 0.436 322 S N -0.464 115.230 115.700 -0.009 0.000 2.377 322 S HA -0.092 4.379 4.470 0.002 0.000 0.223 322 S C 1.905 176.461 174.600 -0.073 0.000 1.030 322 S CA 1.578 59.763 58.200 -0.025 0.000 0.970 322 S CB -0.285 62.917 63.200 0.005 0.000 0.830 322 S HN 0.660 nan 8.310 nan 0.000 0.473 323 T N -1.011 113.447 114.554 -0.159 0.000 3.055 323 T HA 0.180 4.531 4.350 0.002 0.000 0.265 323 T C 0.826 175.484 174.700 -0.071 0.000 1.111 323 T CA 0.331 62.332 62.100 -0.165 0.000 1.118 323 T CB -0.313 68.365 68.868 -0.317 0.000 0.909 323 T HN 0.372 nan 8.240 nan 0.000 0.501 324 R N 0.363 120.841 120.500 -0.036 0.000 3.863 324 R HA -0.107 4.234 4.340 0.002 0.000 0.313 324 R C 0.334 176.642 176.300 0.013 0.000 1.202 324 R CA 0.788 56.887 56.100 -0.002 0.000 0.852 324 R CB -2.778 27.520 30.300 -0.003 0.000 1.292 324 R HN 0.777 nan 8.270 nan 0.000 0.519 325 A N 0.758 123.590 122.820 0.019 0.000 2.264 325 A HA 0.486 4.807 4.320 0.002 0.000 0.304 325 A C 0.346 177.985 177.584 0.091 0.000 1.100 325 A CA -0.334 51.736 52.037 0.055 0.000 0.839 325 A CB 0.823 19.866 19.000 0.072 0.000 1.121 325 A HN 0.247 nan 8.150 nan 0.000 0.496 326 Q N 0.676 120.530 119.800 0.090 0.000 2.271 326 Q HA 0.570 4.911 4.340 0.002 0.000 0.258 326 Q C -0.345 175.721 176.000 0.110 0.000 0.936 326 Q CA -0.671 55.183 55.803 0.084 0.000 0.909 326 Q CB 1.330 30.101 28.738 0.055 0.000 1.253 326 Q HN 0.910 nan 8.270 nan 0.000 0.440 327 A N 2.946 125.815 122.820 0.082 0.000 2.409 327 A HA 0.562 4.883 4.320 0.002 0.000 0.262 327 A C -0.001 177.605 177.584 0.037 0.000 1.113 327 A CA 0.087 52.143 52.037 0.031 0.000 0.790 327 A CB 0.379 19.299 19.000 -0.133 0.000 1.046 327 A HN 0.907 nan 8.150 nan 0.000 0.496 328 A N 4.613 127.494 122.820 0.102 0.000 2.580 328 A HA 0.424 4.745 4.320 0.002 0.000 0.244 328 A C -2.120 175.505 177.584 0.069 0.000 1.045 328 A CA -0.554 51.543 52.037 0.100 0.000 0.761 328 A CB -0.816 18.374 19.000 0.317 0.000 0.962 328 A HN 0.637 nan 8.150 nan 0.000 0.512 329 P HA 0.038 nan 4.420 nan 0.000 0.266 329 P C 0.605 177.866 177.300 -0.065 0.000 1.195 329 P CA -0.001 63.015 63.100 -0.140 0.000 0.768 329 P CB 0.498 31.991 31.700 -0.345 0.000 0.838 330 K N 2.016 122.440 120.400 0.040 0.000 2.113 330 K HA -0.232 4.089 4.320 0.002 0.000 0.208 330 K C 1.886 178.599 176.600 0.188 0.000 1.047 330 K CA 1.582 57.959 56.287 0.149 0.000 0.928 330 K CB -0.437 32.129 32.500 0.111 0.000 0.716 330 K HN 0.726 nan 8.250 nan 0.000 0.446 331 H N 0.393 119.534 119.070 0.117 0.000 2.543 331 H HA -0.062 4.495 4.556 0.002 0.000 0.286 331 H C 1.657 176.988 175.328 0.006 0.000 1.037 331 H CA 0.750 56.839 56.048 0.068 0.000 1.250 331 H CB -0.357 29.419 29.762 0.024 0.000 1.373 331 H HN 0.194 nan 8.280 nan 0.000 0.580 332 L N -0.106 120.889 121.223 -0.380 0.000 2.395 332 L HA 0.060 4.401 4.340 0.002 0.000 0.218 332 L C 0.163 176.798 176.870 -0.390 0.000 1.130 332 L CA 0.206 54.733 54.840 -0.523 0.000 0.826 332 L CB -0.184 41.168 42.059 -1.178 0.000 0.941 332 L HN 0.016 nan 8.230 nan 0.000 0.451 333 F N -0.674 119.240 119.950 -0.061 0.000 2.405 333 F HA 0.129 4.657 4.527 0.002 0.000 0.355 333 F C 1.243 177.049 175.800 0.010 0.000 1.121 333 F CA -0.631 57.363 58.000 -0.010 0.000 1.112 333 F CB 1.106 40.078 39.000 -0.047 0.000 1.126 333 F HN -0.279 nan 8.300 nan 0.000 0.481 334 V N -0.199 119.803 119.914 0.146 0.000 2.626 334 V HA -0.063 4.058 4.120 0.002 0.000 0.252 334 V C 0.713 176.876 176.094 0.115 0.000 1.067 334 V CA 1.289 63.660 62.300 0.120 0.000 1.081 334 V CB -0.302 31.575 31.823 0.088 0.000 0.686 334 V HN 0.595 nan 8.190 nan 0.000 0.468 335 S N 0.464 116.228 115.700 0.106 0.000 2.640 335 S HA 0.545 5.016 4.470 0.002 0.000 0.320 335 S C -0.034 174.624 174.600 0.096 0.000 1.097 335 S CA -0.587 57.671 58.200 0.096 0.000 1.092 335 S CB 1.342 64.585 63.200 0.071 0.000 0.988 335 S HN 0.649 nan 8.310 nan 0.000 0.470 336 Q N 2.678 122.490 119.800 0.020 0.000 2.086 336 Q HA 0.348 4.689 4.340 0.002 0.000 0.220 336 Q C 0.032 176.047 176.000 0.024 0.000 0.792 336 Q CA -0.381 55.377 55.803 -0.076 0.000 1.062 336 Q CB 0.787 29.320 28.738 -0.342 0.000 1.198 336 Q HN 0.692 nan 8.270 nan 0.000 0.466 337 S N 0.205 116.006 115.700 0.169 0.000 3.672 337 S HA -0.212 4.259 4.470 0.002 0.000 0.319 337 S C 0.393 175.102 174.600 0.182 0.000 1.151 337 S CA 0.943 59.268 58.200 0.208 0.000 0.911 337 S CB -1.641 61.705 63.200 0.243 0.000 0.939 337 S HN 0.692 nan 8.310 nan 0.000 0.524 338 H N -0.370 118.793 119.070 0.154 0.000 2.562 338 H HA 0.191 4.748 4.556 0.002 0.000 0.267 338 H C 1.039 176.427 175.328 0.100 0.000 0.959 338 H CA 0.399 56.513 56.048 0.110 0.000 1.204 338 H CB 0.479 30.304 29.762 0.105 0.000 1.430 338 H HN 0.340 nan 8.280 nan 0.000 0.545 339 S N 2.225 118.061 115.700 0.225 0.000 2.617 339 S HA 0.133 4.604 4.470 0.002 0.000 0.269 339 S C -2.220 172.469 174.600 0.148 0.000 1.292 339 S CA -1.313 56.987 58.200 0.166 0.000 1.010 339 S CB 0.887 64.178 63.200 0.151 0.000 0.944 339 S HN 0.174 nan 8.310 nan 0.000 0.536 340 P HA 0.216 nan 4.420 nan 0.000 0.267 340 P C -2.636 174.744 177.300 0.134 0.000 1.209 340 P CA -0.983 62.188 63.100 0.118 0.000 0.763 340 P CB -0.811 30.953 31.700 0.105 0.000 0.816 341 P HA 0.089 nan 4.420 nan 0.000 0.268 341 P C -2.051 175.347 177.300 0.163 0.000 1.208 341 P CA -0.812 62.383 63.100 0.158 0.000 0.777 341 P CB -0.927 30.857 31.700 0.139 0.000 0.875 342 P HA 0.052 nan 4.420 nan 0.000 0.270 342 P C -0.879 176.544 177.300 0.204 0.000 1.223 342 P CA 0.083 63.305 63.100 0.204 0.000 0.785 342 P CB 0.434 32.280 31.700 0.244 0.000 0.923 343 L N 1.394 122.754 121.223 0.229 0.000 2.270 343 L HA 0.501 4.842 4.340 0.002 0.000 0.286 343 L C 1.513 178.499 176.870 0.193 0.000 1.059 343 L CA 0.923 55.916 54.840 0.255 0.000 0.839 343 L CB 0.203 42.442 42.059 0.300 0.000 1.221 343 L HN 0.841 nan 8.230 nan 0.000 0.431 344 G N 1.865 110.684 108.800 0.032 0.000 2.428 344 G HA2 -0.219 3.742 3.960 0.002 0.000 0.199 344 G HA3 -0.219 3.742 3.960 0.002 0.000 0.199 344 G C 0.008 174.596 174.900 -0.520 0.000 1.005 344 G CA -0.678 44.188 45.100 -0.390 0.000 0.671 344 G HN 0.262 nan 8.290 nan 0.000 0.485 345 F N 3.435 123.161 119.950 -0.374 0.000 2.313 345 F HA 0.615 5.143 4.527 0.002 0.000 0.369 345 F C 0.535 176.146 175.800 -0.315 0.000 1.109 345 F CA -0.379 57.306 58.000 -0.524 0.000 1.132 345 F CB 1.287 39.716 39.000 -0.952 0.000 1.291 345 F HN -0.053 nan 8.300 nan 0.000 0.496 346 Q N 1.853 121.573 119.800 -0.133 0.000 2.297 346 Q HA 0.446 4.787 4.340 0.002 0.000 0.268 346 Q C -0.386 175.584 176.000 -0.049 0.000 1.045 346 Q CA -1.116 54.654 55.803 -0.056 0.000 0.861 346 Q CB 2.900 31.606 28.738 -0.054 0.000 1.344 346 Q HN 0.237 nan 8.270 nan 0.000 0.452 347 V N 1.258 121.167 119.914 -0.009 0.000 2.617 347 V HA 0.316 4.437 4.120 0.002 0.000 0.304 347 V C 0.932 177.016 176.094 -0.016 0.000 1.040 347 V CA 1.589 63.887 62.300 -0.003 0.000 1.149 347 V CB -0.409 31.419 31.823 0.007 0.000 0.914 347 V HN 0.987 nan 8.190 nan 0.000 0.487 351 L N -2.618 118.628 121.223 0.039 0.000 2.892 351 L HA 0.604 4.945 4.340 0.002 0.000 0.269 351 L C -1.202 175.796 176.870 0.214 0.000 1.058 351 L CA -1.041 53.832 54.840 0.056 0.000 0.923 351 L CB 2.004 44.195 42.059 0.220 0.000 1.518 351 L HN 0.464 nan 8.230 nan 0.000 0.402 352 E N 0.569 120.887 120.200 0.197 0.000 2.166 352 E HA 0.771 5.122 4.350 0.002 0.000 0.275 352 E C -0.953 175.767 176.600 0.199 0.000 0.941 352 E CA -0.824 55.749 56.400 0.289 0.000 0.784 352 E CB 2.143 32.058 29.700 0.357 0.000 1.115 352 E HN 0.797 nan 8.360 nan 0.000 0.399 353 A N 2.392 125.334 122.820 0.203 0.000 2.449 353 A HA 0.478 4.799 4.320 0.002 0.000 0.302 353 A C -0.676 177.143 177.584 0.392 0.000 1.048 353 A CA -0.699 51.468 52.037 0.217 0.000 0.708 353 A CB 1.262 20.256 19.000 -0.011 0.000 1.274 353 A HN 0.401 nan 8.150 nan 0.000 0.410 354 V N 2.103 122.258 119.914 0.401 0.000 2.655 354 V HA 0.087 4.208 4.120 0.002 0.000 0.300 354 V C 0.299 176.631 176.094 0.397 0.000 1.044 354 V CA 0.072 62.584 62.300 0.353 0.000 1.095 354 V CB 1.075 33.099 31.823 0.335 0.000 0.952 354 V HN 0.877 nan 8.190 nan 0.000 0.485 355 D N 5.547 126.012 120.400 0.109 0.000 2.374 355 D HA 0.131 4.772 4.640 0.002 0.000 0.240 355 D C 0.720 176.952 176.300 -0.113 0.000 1.229 355 D CA -0.096 53.796 54.000 -0.179 0.000 0.895 355 D CB 0.223 40.716 40.800 -0.512 0.000 1.046 355 D HN 0.426 nan 8.370 nan 0.000 0.498 359 P HA -0.118 nan 4.420 nan 0.000 0.226 359 P C 1.427 178.729 177.300 0.004 0.000 1.146 359 P CA 1.123 64.204 63.100 -0.030 0.000 0.773 359 P CB 0.141 31.822 31.700 -0.032 0.000 0.772 360 S N -1.171 114.518 115.700 -0.017 0.000 2.481 360 S HA -0.030 4.442 4.470 0.002 0.000 0.231 360 S C 0.860 175.468 174.600 0.012 0.000 0.996 360 S CA 0.229 58.430 58.200 0.001 0.000 0.942 360 S CB -1.020 62.171 63.200 -0.014 0.000 0.768 360 S HN 0.086 nan 8.310 nan 0.000 0.520 361 L N 2.246 123.461 121.223 -0.014 0.000 2.289 361 L HA 0.580 4.921 4.340 0.002 0.000 0.285 361 L C -0.853 176.050 176.870 0.055 0.000 1.049 361 L CA -0.871 53.959 54.840 -0.017 0.000 0.804 361 L CB 1.674 43.666 42.059 -0.112 0.000 1.195 361 L HN -0.029 nan 8.230 nan 0.000 0.428 362 V N 2.243 122.222 119.914 0.109 0.000 2.417 362 V HA 0.453 4.574 4.120 0.002 0.000 0.291 362 V C -0.136 176.052 176.094 0.157 0.000 1.024 362 V CA -0.399 62.021 62.300 0.199 0.000 0.861 362 V CB 1.560 33.559 31.823 0.293 0.000 0.985 362 V HN 0.906 nan 8.190 nan 0.000 0.436 363 C N 3.469 122.898 119.300 0.215 0.000 2.848 363 C HA 0.647 5.108 4.460 0.002 0.000 0.317 363 C C 0.194 175.280 174.990 0.161 0.000 1.260 363 C CA -1.047 58.063 59.018 0.153 0.000 1.656 363 C CB 1.760 29.635 27.740 0.225 0.000 2.174 363 C HN 0.573 nan 8.230 nan 0.000 0.479 364 V N 2.189 122.090 119.914 -0.021 0.000 2.529 364 V HA 0.492 4.613 4.120 0.002 0.000 0.292 364 V C 0.612 176.754 176.094 0.080 0.000 1.028 364 V CA 0.831 63.108 62.300 -0.038 0.000 1.074 364 V CB 0.368 31.856 31.823 -0.557 0.000 0.958 364 V HN 1.153 nan 8.190 nan 0.000 0.481 365 A N 4.523 127.449 122.820 0.178 0.000 2.593 365 A HA 0.928 5.249 4.320 0.002 0.000 0.290 365 A C -0.634 177.014 177.584 0.106 0.000 1.126 365 A CA -0.590 51.419 52.037 -0.048 0.000 0.695 365 A CB 2.138 20.905 19.000 -0.387 0.000 1.290 365 A HN 0.669 nan 8.150 nan 0.000 0.414 366 S N -0.896 114.822 115.700 0.028 0.000 2.569 366 S HA 0.578 5.049 4.470 0.002 0.000 0.280 366 S C -0.953 173.669 174.600 0.036 0.000 1.111 366 S CA -0.523 57.732 58.200 0.091 0.000 0.887 366 S CB 1.781 65.085 63.200 0.174 0.000 1.095 366 S HN 0.814 nan 8.310 nan 0.000 0.476 367 V N 2.869 122.796 119.914 0.022 0.000 2.455 367 V HA 0.282 4.403 4.120 0.002 0.000 0.273 367 V C 1.287 177.390 176.094 0.015 0.000 1.045 367 V CA 0.142 62.449 62.300 0.011 0.000 0.976 367 V CB 0.575 32.369 31.823 -0.048 0.000 0.993 367 V HN 1.168 nan 8.190 nan 0.000 0.475 368 T N -0.739 113.813 114.554 -0.004 0.000 3.010 368 T HA 0.242 4.593 4.350 0.002 0.000 0.257 368 T C 0.114 174.826 174.700 0.020 0.000 1.020 368 T CA -0.112 61.980 62.100 -0.013 0.000 0.938 368 T CB 0.367 69.193 68.868 -0.070 0.000 1.049 368 T HN 0.549 nan 8.240 nan 0.000 0.522 369 D N 0.109 120.529 120.400 0.033 0.000 2.736 369 D HA 0.524 5.165 4.640 0.002 0.000 0.223 369 D C -1.775 174.689 176.300 0.273 0.000 1.231 369 D CA -0.425 53.688 54.000 0.189 0.000 0.818 369 D CB 2.654 43.612 40.800 0.263 0.000 1.587 369 D HN 0.014 nan 8.370 nan 0.000 0.463 370 V N 2.153 122.314 119.914 0.411 0.000 2.623 370 V HA 0.599 4.720 4.120 0.002 0.000 0.304 370 V C -0.614 175.786 176.094 0.511 0.000 1.054 370 V CA -0.695 61.874 62.300 0.449 0.000 0.882 370 V CB 2.021 34.013 31.823 0.281 0.000 1.002 370 V HN 0.439 nan 8.190 nan 0.000 0.424 371 V N 3.889 124.124 119.914 0.535 0.000 2.567 371 V HA 0.475 4.597 4.120 0.002 0.000 0.298 371 V C 0.138 176.408 176.094 0.294 0.000 1.047 371 V CA -0.473 62.075 62.300 0.413 0.000 0.880 371 V CB 1.219 33.263 31.823 0.368 0.000 1.009 371 V HN 1.017 nan 8.190 nan 0.000 0.429 372 D N 3.329 123.877 120.400 0.247 0.000 3.771 372 D HA -0.268 4.373 4.640 0.002 0.000 0.145 372 D C 1.488 177.906 176.300 0.197 0.000 0.892 372 D CA 2.171 56.288 54.000 0.196 0.000 1.080 372 D CB -0.697 40.200 40.800 0.163 0.000 0.498 372 D HN 0.863 nan 8.370 nan 0.000 0.499 373 S N 0.748 116.547 115.700 0.165 0.000 2.605 373 S HA 0.305 4.776 4.470 0.002 0.000 0.217 373 S C 0.691 175.386 174.600 0.158 0.000 0.958 373 S CA 0.042 58.336 58.200 0.158 0.000 0.919 373 S CB 0.537 63.807 63.200 0.116 0.000 0.780 373 S HN 0.285 nan 8.310 nan 0.000 0.507 374 R N 0.478 121.096 120.500 0.196 0.000 2.832 374 R HA 0.765 5.106 4.340 0.002 0.000 0.271 374 R C -0.990 175.550 176.300 0.399 0.000 0.996 374 R CA -0.861 55.335 56.100 0.159 0.000 0.977 374 R CB 1.233 31.632 30.300 0.165 0.000 1.168 374 R HN 0.431 nan 8.270 nan 0.000 0.482 375 F N -0.870 119.239 119.950 0.265 0.000 2.643 375 F HA 0.593 5.121 4.527 0.002 0.000 0.314 375 F C -1.638 174.016 175.800 -0.243 0.000 1.096 375 F CA -1.574 56.491 58.000 0.108 0.000 0.953 375 F CB 0.864 39.851 39.000 -0.021 0.000 1.345 375 F HN 0.195 nan 8.300 nan 0.000 0.468 376 L N 2.632 123.598 121.223 -0.429 0.000 2.272 376 L HA 0.692 5.033 4.340 0.002 0.000 0.289 376 L C -1.080 175.600 176.870 -0.316 0.000 1.032 376 L CA -0.751 53.566 54.840 -0.871 0.000 0.810 376 L CB 1.359 42.714 42.059 -1.173 0.000 1.205 376 L HN 0.598 nan 8.230 nan 0.000 0.422 377 V N 5.718 125.406 119.914 -0.378 0.000 2.406 377 V HA 0.321 4.443 4.120 0.002 0.000 0.272 377 V C -0.116 175.721 176.094 -0.427 0.000 1.043 377 V CA -0.508 61.562 62.300 -0.383 0.000 0.915 377 V CB 0.836 32.264 31.823 -0.659 0.000 0.988 377 V HN 0.762 nan 8.190 nan 0.000 0.466 378 H N 4.994 123.826 119.070 -0.397 0.000 2.538 378 H HA 0.461 5.018 4.556 0.002 0.000 0.353 378 H C -1.544 173.602 175.328 -0.304 0.000 1.109 378 H CA -0.860 55.046 56.048 -0.237 0.000 1.192 378 H CB 1.505 31.226 29.762 -0.068 0.000 1.555 378 H HN 0.472 nan 8.280 nan 0.000 0.518 379 F N 3.127 122.741 119.950 -0.560 0.000 2.404 379 F HA 0.091 4.619 4.527 0.002 0.000 0.358 379 F C 0.414 175.948 175.800 -0.444 0.000 1.120 379 F CA -0.571 57.208 58.000 -0.368 0.000 1.144 379 F CB 0.512 39.344 39.000 -0.281 0.000 1.133 379 F HN 0.504 nan 8.300 nan 0.000 0.495 380 D N 3.413 123.785 120.400 -0.046 0.000 2.533 380 D HA -0.015 4.626 4.640 0.002 0.000 0.236 380 D C 0.694 177.098 176.300 0.172 0.000 1.137 380 D CA 0.952 55.019 54.000 0.111 0.000 0.867 380 D CB 0.184 41.122 40.800 0.230 0.000 1.170 380 D HN 0.495 nan 8.370 nan 0.000 0.474 381 N N -0.146 118.661 118.700 0.179 0.000 2.936 381 N HA -0.206 4.536 4.740 0.002 0.000 0.236 381 N C -0.889 174.585 175.510 -0.060 0.000 0.930 381 N CA 0.855 53.931 53.050 0.043 0.000 0.966 381 N CB -1.236 37.198 38.487 -0.090 0.000 1.090 381 N HN 0.503 nan 8.380 nan 0.000 0.592 382 W N 1.657 123.008 121.300 0.085 0.000 2.497 382 W HA 0.375 5.036 4.660 0.001 0.000 0.359 382 W C 0.906 177.582 176.519 0.262 0.000 1.131 382 W CA -0.531 56.891 57.345 0.129 0.000 1.280 382 W CB 0.402 29.906 29.460 0.073 0.000 1.319 382 W HN 0.001 nan 8.180 nan 0.000 0.626 383 D N -0.562 120.157 120.400 0.533 0.000 2.356 383 D HA -0.042 4.599 4.640 0.002 0.000 0.258 383 D C 0.781 177.367 176.300 0.477 0.000 1.279 383 D CA 0.029 54.283 54.000 0.423 0.000 1.016 383 D CB 0.204 41.191 40.800 0.311 0.000 1.107 383 D HN 0.447 nan 8.370 nan 0.000 0.544 384 D N -2.338 118.280 120.400 0.362 0.000 2.328 384 D HA -0.091 4.550 4.640 0.002 0.000 0.221 384 D C 1.386 177.792 176.300 0.177 0.000 1.072 384 D CA 0.563 54.760 54.000 0.327 0.000 0.850 384 D CB -0.839 40.105 40.800 0.239 0.000 0.922 384 D HN 0.461 nan 8.370 nan 0.000 0.516 385 T N -2.321 112.262 114.554 0.048 0.000 2.929 385 T HA -0.179 4.172 4.350 0.002 0.000 0.271 385 T C 1.429 175.940 174.700 -0.316 0.000 1.085 385 T CA 0.770 62.710 62.100 -0.267 0.000 1.125 385 T CB -0.788 67.806 68.868 -0.456 0.000 0.874 385 T HN 0.228 nan 8.240 nan 0.000 0.494 386 Y N 1.295 121.605 120.300 0.015 0.000 2.457 386 Y HA 0.313 4.864 4.550 0.002 0.000 0.263 386 Y C 0.582 176.607 175.900 0.208 0.000 1.164 386 Y CA -1.130 56.955 58.100 -0.026 0.000 1.274 386 Y CB -0.089 38.169 38.460 -0.336 0.000 1.097 386 Y HN 0.180 nan 8.280 nan 0.000 0.523 387 D N 0.439 121.032 120.400 0.322 0.000 2.368 387 D HA 0.132 4.773 4.640 0.002 0.000 0.240 387 D C -0.518 175.885 176.300 0.171 0.000 1.169 387 D CA 0.509 54.623 54.000 0.190 0.000 0.906 387 D CB 0.449 41.320 40.800 0.118 0.000 1.187 387 D HN 0.251 nan 8.370 nan 0.000 0.435 388 Y N -2.876 117.428 120.300 0.007 0.000 2.581 388 Y HA 0.536 5.087 4.550 0.002 0.000 0.337 388 Y C -1.510 174.300 175.900 -0.150 0.000 1.108 388 Y CA -1.664 56.423 58.100 -0.020 0.000 1.033 388 Y CB 0.410 38.882 38.460 0.021 0.000 1.318 388 Y HN 0.261 nan 8.280 nan 0.000 0.459 389 W N 2.267 123.646 121.300 0.132 0.000 2.316 389 W HA 0.606 5.267 4.660 0.002 0.000 0.321 389 W C -0.054 176.419 176.519 -0.076 0.000 1.203 389 W CA 0.250 57.581 57.345 -0.023 0.000 1.214 389 W CB 1.548 30.992 29.460 -0.026 0.000 1.169 389 W HN 1.039 nan 8.180 nan 0.000 0.561 390 C N 0.421 119.632 119.300 -0.150 0.000 3.276 390 C HA 0.764 5.226 4.460 0.002 0.000 0.370 390 C C -0.769 173.799 174.990 -0.703 0.000 1.624 390 C CA -0.922 57.919 59.018 -0.294 0.000 1.179 390 C CB 1.182 28.838 27.740 -0.139 0.000 1.909 390 C HN 0.685 nan 8.230 nan 0.000 0.434 391 D N -0.996 119.101 120.400 -0.505 0.000 2.497 391 D HA 0.655 5.296 4.640 0.002 0.000 0.243 391 D C -2.449 173.675 176.300 -0.293 0.000 1.039 391 D CA -1.650 52.105 54.000 -0.409 0.000 1.052 391 D CB 0.636 41.350 40.800 -0.144 0.000 1.344 391 D HN 0.243 nan 8.370 nan 0.000 0.553 392 P HA -0.089 nan 4.420 nan 0.000 0.224 392 P C 0.732 178.018 177.300 -0.023 0.000 1.142 392 P CA 1.371 64.384 63.100 -0.144 0.000 0.778 392 P CB -0.025 31.698 31.700 0.038 0.000 0.764 393 S N -3.422 112.258 115.700 -0.033 0.000 2.557 393 S HA 0.143 4.614 4.470 0.002 0.000 0.223 393 S C 0.855 175.401 174.600 -0.090 0.000 0.969 393 S CA -0.422 57.766 58.200 -0.019 0.000 0.927 393 S CB -0.697 62.503 63.200 -0.000 0.000 0.806 393 S HN -0.015 nan 8.310 nan 0.000 0.489 394 S N 3.837 119.476 115.700 -0.102 0.000 2.546 394 S HA 0.180 4.651 4.470 0.002 0.000 0.290 394 S C -1.180 173.254 174.600 -0.277 0.000 1.290 394 S CA -0.953 57.160 58.200 -0.145 0.000 1.069 394 S CB 0.729 63.914 63.200 -0.025 0.000 0.846 394 S HN 0.336 nan 8.310 nan 0.000 0.495 395 P HA 0.018 nan 4.420 nan 0.000 0.245 395 P C 0.042 176.907 177.300 -0.724 0.000 1.212 395 P CA 0.745 63.414 63.100 -0.719 0.000 0.774 395 P CB -0.150 30.853 31.700 -1.162 0.000 0.999 396 Y N 0.603 120.779 120.300 -0.208 0.000 2.457 396 Y HA 0.251 4.803 4.550 0.002 0.000 0.263 396 Y C 1.564 177.353 175.900 -0.185 0.000 1.164 396 Y CA -0.601 57.416 58.100 -0.138 0.000 1.274 396 Y CB 0.029 38.458 38.460 -0.051 0.000 1.097 396 Y HN -0.058 nan 8.280 nan 0.000 0.523 397 I N -2.608 117.808 120.570 -0.256 0.000 2.646 397 I HA 0.601 4.772 4.170 0.002 0.000 0.299 397 I C -0.802 174.959 176.117 -0.593 0.000 1.036 397 I CA -0.849 60.362 61.300 -0.147 0.000 1.074 397 I CB 2.085 40.248 38.000 0.272 0.000 1.258 397 I HN -0.132 nan 8.210 nan 0.000 0.430 398 H N 2.867 121.841 119.070 -0.160 0.000 2.961 398 H HA 0.507 5.064 4.556 0.002 0.000 0.371 398 H C -2.791 171.999 175.328 -0.897 0.000 1.190 398 H CA -1.595 54.008 56.048 -0.743 0.000 1.138 398 H CB 2.444 31.586 29.762 -1.034 0.000 1.816 398 H HN 0.459 nan 8.280 nan 0.000 0.551 399 P HA 0.022 nan 4.420 nan 0.000 0.274 399 P C 0.132 177.253 177.300 -0.299 0.000 1.237 399 P CA -0.423 62.212 63.100 -0.775 0.000 0.793 399 P CB 1.096 32.359 31.700 -0.728 0.000 0.977 400 V N 1.773 121.453 119.914 -0.390 0.000 2.625 400 V HA 0.143 4.264 4.120 0.002 0.000 0.305 400 V C 1.860 177.752 176.094 -0.337 0.000 1.055 400 V CA 2.324 64.229 62.300 -0.658 0.000 1.209 400 V CB -0.756 30.442 31.823 -1.040 0.000 0.877 400 V HN 1.116 nan 8.190 nan 0.000 0.489 401 G N 4.193 112.912 108.800 -0.135 0.000 2.213 401 G HA2 -0.313 3.649 3.960 0.002 0.000 0.226 401 G HA3 -0.313 3.649 3.960 0.002 0.000 0.226 401 G C 0.522 175.475 174.900 0.088 0.000 0.992 401 G CA 0.566 45.678 45.100 0.021 0.000 0.632 401 G HN 0.867 nan 8.290 nan 0.000 0.511 402 W N 0.903 122.159 121.300 -0.074 0.000 2.355 402 W HA -0.056 4.605 4.660 0.002 0.000 0.309 402 W C 2.557 179.035 176.519 -0.069 0.000 1.206 402 W CA 2.737 60.022 57.345 -0.101 0.000 1.284 402 W CB -0.664 28.706 29.460 -0.149 0.000 1.145 402 W HN 0.343 nan 8.180 nan 0.000 0.502 403 C N -0.158 119.243 119.300 0.169 0.000 2.413 403 C HA -0.247 4.214 4.460 0.002 0.000 0.276 403 C C 2.737 177.645 174.990 -0.138 0.000 1.236 403 C CA 1.723 60.725 59.018 -0.027 0.000 1.735 403 C CB -1.429 26.417 27.740 0.177 0.000 2.031 403 C HN 0.530 nan 8.230 nan 0.000 0.474 404 Q N 0.553 120.341 119.800 -0.020 0.000 2.084 404 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 404 Q C 2.117 178.045 176.000 -0.120 0.000 0.978 404 Q CA 1.533 57.315 55.803 -0.035 0.000 0.844 404 Q CB -0.050 28.712 28.738 0.041 0.000 0.898 404 Q HN 0.637 nan 8.270 nan 0.000 0.426 405 K N -0.484 119.812 120.400 -0.173 0.000 2.217 405 K HA -0.075 4.246 4.320 0.002 0.000 0.202 405 K C 1.819 178.231 176.600 -0.313 0.000 1.051 405 K CA 0.788 56.952 56.287 -0.204 0.000 0.952 405 K CB 0.258 32.650 32.500 -0.180 0.000 0.736 405 K HN 0.193 nan 8.250 nan 0.000 0.453 406 Q N -0.586 118.901 119.800 -0.522 0.000 2.360 406 Q HA 0.080 4.421 4.340 0.002 0.000 0.202 406 Q C 0.652 176.419 176.000 -0.387 0.000 0.915 406 Q CA 0.546 55.987 55.803 -0.603 0.000 0.943 406 Q CB 1.117 29.117 28.738 -1.230 0.000 1.064 406 Q HN 0.456 nan 8.270 nan 0.000 0.511 407 G N 2.047 110.683 108.800 -0.274 0.000 2.272 407 G HA2 -0.293 3.668 3.960 0.002 0.000 0.280 407 G HA3 -0.293 3.668 3.960 0.002 0.000 0.280 407 G C -0.297 174.512 174.900 -0.152 0.000 1.067 407 G CA 0.443 45.440 45.100 -0.171 0.000 0.902 407 G HN 0.223 nan 8.290 nan 0.000 0.500 408 K N 0.580 120.877 120.400 -0.171 0.000 2.259 408 K HA 0.566 4.887 4.320 0.002 0.000 0.252 408 K C -2.308 174.276 176.600 -0.026 0.000 0.936 408 K CA -2.074 54.159 56.287 -0.090 0.000 0.810 408 K CB 2.526 34.971 32.500 -0.090 0.000 1.143 408 K HN 0.059 nan 8.250 nan 0.000 0.427 409 P HA 0.078 nan 4.420 nan 0.000 0.275 409 P C -0.936 176.378 177.300 0.024 0.000 1.227 409 P CA -0.324 62.778 63.100 0.003 0.000 0.781 409 P CB 0.801 32.497 31.700 -0.006 0.000 0.906 410 L N 2.754 123.979 121.223 0.004 0.000 2.296 410 L HA 0.293 4.634 4.340 0.002 0.000 0.286 410 L C -0.270 176.526 176.870 -0.123 0.000 1.023 410 L CA -0.397 54.434 54.840 -0.015 0.000 0.812 410 L CB 1.544 43.597 42.059 -0.010 0.000 1.223 410 L HN 0.333 nan 8.230 nan 0.000 0.421 411 T N 6.691 121.168 114.554 -0.128 0.000 2.729 411 T HA 0.313 4.664 4.350 0.002 0.000 0.296 411 T C -2.284 172.204 174.700 -0.354 0.000 0.928 411 T CA -0.930 61.065 62.100 -0.175 0.000 1.045 411 T CB 0.907 69.715 68.868 -0.099 0.000 0.902 411 T HN 0.465 nan 8.240 nan 0.000 0.500 412 P HA 0.292 nan 4.420 nan 0.000 0.274 412 P C -2.709 174.307 177.300 -0.473 0.000 1.256 412 P CA -1.883 60.681 63.100 -0.893 0.000 0.795 412 P CB -0.535 30.655 31.700 -0.850 0.000 1.038 413 P HA -0.011 nan 4.420 nan 0.000 0.267 413 P C 1.226 178.456 177.300 -0.116 0.000 1.200 413 P CA 0.154 63.148 63.100 -0.177 0.000 0.772 413 P CB 0.125 31.738 31.700 -0.145 0.000 0.855 414 Q N 1.834 121.459 119.800 -0.293 0.000 2.197 414 Q HA -0.276 4.065 4.340 0.002 0.000 0.211 414 Q C 0.326 176.116 176.000 -0.350 0.000 0.993 414 Q CA 1.809 57.222 55.803 -0.649 0.000 0.883 414 Q CB -0.051 27.706 28.738 -1.635 0.000 0.916 414 Q HN 0.425 nan 8.270 nan 0.000 0.418 415 D N -1.036 119.250 120.400 -0.189 0.000 2.819 415 D HA 0.034 4.675 4.640 0.002 0.000 0.326 415 D C -1.329 174.955 176.300 -0.025 0.000 1.408 415 D CA -0.406 53.526 54.000 -0.113 0.000 0.811 415 D CB -0.141 40.576 40.800 -0.139 0.000 1.148 415 D HN 0.171 nan 8.370 nan 0.000 0.457 416 Y N 2.120 122.361 120.300 -0.099 0.000 2.610 416 Y HA 0.058 4.609 4.550 0.002 0.000 0.332 416 Y C -1.069 174.819 175.900 -0.021 0.000 1.201 416 Y CA -0.747 57.328 58.100 -0.042 0.000 1.465 416 Y CB 0.877 39.308 38.460 -0.050 0.000 1.283 416 Y HN 0.083 nan 8.280 nan 0.000 0.563 417 P HA -0.196 nan 4.420 nan 0.000 0.213 417 P C -0.375 176.879 177.300 -0.076 0.000 1.170 417 P CA 1.843 64.803 63.100 -0.234 0.000 0.902 417 P CB 0.150 31.647 31.700 -0.338 0.000 0.789 418 D N -1.208 119.191 120.400 -0.002 0.000 2.683 418 D HA 0.140 4.782 4.640 0.002 0.000 0.309 418 D C -1.862 174.549 176.300 0.184 0.000 1.238 418 D CA -1.676 52.374 54.000 0.083 0.000 0.936 418 D CB 0.754 41.594 40.800 0.066 0.000 1.001 418 D HN 0.203 nan 8.370 nan 0.000 0.505 419 P HA -0.147 nan 4.420 nan 0.000 0.220 419 P C 0.806 178.178 177.300 0.119 0.000 1.148 419 P CA 0.796 64.008 63.100 0.187 0.000 0.803 419 P CB 0.492 32.244 31.700 0.087 0.000 0.782 420 D N -0.237 120.212 120.400 0.082 0.000 2.178 420 D HA -0.096 4.545 4.640 0.002 0.000 0.201 420 D C 1.348 177.690 176.300 0.070 0.000 0.980 420 D CA 0.957 54.991 54.000 0.056 0.000 0.842 420 D CB -0.511 40.311 40.800 0.037 0.000 0.948 420 D HN 0.221 nan 8.370 nan 0.000 0.472 421 N N -0.158 118.599 118.700 0.095 0.000 2.235 421 N HA -0.011 4.730 4.740 0.002 0.000 0.209 421 N C 0.008 175.570 175.510 0.087 0.000 1.122 421 N CA -0.288 52.808 53.050 0.077 0.000 0.845 421 N CB 0.344 38.865 38.487 0.057 0.000 1.004 421 N HN 0.118 nan 8.380 nan 0.000 0.499 422 F N 2.354 122.288 119.950 -0.027 0.000 2.635 422 F HA -0.071 4.457 4.527 0.002 0.000 0.379 422 F C 0.542 176.243 175.800 -0.166 0.000 1.094 422 F CA -0.111 57.774 58.000 -0.192 0.000 1.300 422 F CB 0.439 39.151 39.000 -0.480 0.000 1.035 422 F HN 0.033 nan 8.300 nan 0.000 0.581 423 C N 7.061 125.833 119.300 -0.880 0.000 2.608 423 C HA 0.315 4.776 4.460 0.002 0.000 0.325 423 C C 0.739 175.314 174.990 -0.692 0.000 1.147 423 C CA -1.108 57.621 59.018 -0.482 0.000 1.359 423 C CB -0.109 27.510 27.740 -0.202 0.000 1.912 423 C HN 1.128 nan 8.230 nan 0.000 0.466 424 W N 1.530 122.679 121.300 -0.252 0.000 2.388 424 W HA -0.004 4.657 4.660 0.002 0.000 0.294 424 W C 2.142 178.637 176.519 -0.040 0.000 1.212 424 W CA 1.099 58.411 57.345 -0.055 0.000 1.271 424 W CB 0.260 29.786 29.460 0.110 0.000 1.126 424 W HN 0.743 nan 8.180 nan 0.000 0.535 425 E N 0.153 120.473 120.200 0.199 0.000 2.208 425 E HA -0.157 4.194 4.350 0.002 0.000 0.193 425 E C 1.762 178.411 176.600 0.081 0.000 0.988 425 E CA 1.015 57.493 56.400 0.129 0.000 0.828 425 E CB -0.239 29.508 29.700 0.078 0.000 0.763 425 E HN 0.101 nan 8.360 nan 0.000 0.478 426 K N 0.234 120.650 120.400 0.027 0.000 2.031 426 K HA -0.129 4.192 4.320 0.002 0.000 0.205 426 K C 2.027 178.669 176.600 0.071 0.000 1.049 426 K CA 0.788 57.084 56.287 0.016 0.000 0.939 426 K CB -0.774 31.707 32.500 -0.032 0.000 0.717 426 K HN 0.024 nan 8.250 nan 0.000 0.438 427 Y N 1.163 121.378 120.300 -0.141 0.000 2.151 427 Y HA -0.201 4.350 4.550 0.002 0.000 0.284 427 Y C 1.668 177.642 175.900 0.122 0.000 1.166 427 Y CA 1.821 59.905 58.100 -0.027 0.000 1.163 427 Y CB -0.322 38.051 38.460 -0.145 0.000 0.974 427 Y HN 0.045 nan 8.280 nan 0.000 0.511 428 L N -0.528 120.807 121.223 0.186 0.000 2.141 428 L HA -0.188 4.153 4.340 0.002 0.000 0.209 428 L C 2.455 179.329 176.870 0.007 0.000 1.094 428 L CA 1.667 56.561 54.840 0.089 0.000 0.763 428 L CB -0.459 41.686 42.059 0.143 0.000 0.908 428 L HN 0.220 nan 8.230 nan 0.000 0.437 429 E N 0.160 120.376 120.200 0.027 0.000 2.158 429 E HA -0.210 4.141 4.350 0.002 0.000 0.191 429 E C 1.985 178.582 176.600 -0.005 0.000 0.982 429 E CA 0.892 57.298 56.400 0.009 0.000 0.823 429 E CB 0.230 29.942 29.700 0.019 0.000 0.766 429 E HN 0.595 nan 8.360 nan 0.000 0.468 430 E N -0.249 119.951 120.200 0.000 0.000 2.204 430 E HA -0.138 4.213 4.350 0.002 0.000 0.194 430 E C 1.633 178.203 176.600 -0.051 0.000 0.989 430 E CA 1.599 57.999 56.400 0.000 0.000 0.824 430 E CB -0.137 29.601 29.700 0.064 0.000 0.756 430 E HN 0.143 nan 8.360 nan 0.000 0.477 431 T N -3.557 110.919 114.554 -0.129 0.000 3.054 431 T HA 0.356 4.707 4.350 0.002 0.000 0.255 431 T C 1.429 176.079 174.700 -0.084 0.000 1.035 431 T CA 0.100 62.109 62.100 -0.151 0.000 0.941 431 T CB 0.540 69.209 68.868 -0.332 0.000 1.026 431 T HN 0.381 nan 8.240 nan 0.000 0.533 432 G N 1.287 110.053 108.800 -0.056 0.000 2.283 432 G HA2 0.038 3.999 3.960 0.002 0.000 0.280 432 G HA3 0.038 3.999 3.960 0.002 0.000 0.280 432 G C 0.193 175.075 174.900 -0.031 0.000 1.029 432 G CA 0.091 45.171 45.100 -0.033 0.000 0.840 432 G HN 1.223 nan 8.290 nan 0.000 0.505 433 A N -0.839 121.960 122.820 -0.035 0.000 2.350 433 A HA 0.997 5.318 4.320 0.002 0.000 0.318 433 A C 0.366 177.937 177.584 -0.021 0.000 1.132 433 A CA 0.476 52.498 52.037 -0.025 0.000 0.811 433 A CB 1.580 20.568 19.000 -0.019 0.000 1.313 433 A HN 1.850 nan 8.150 nan 0.000 0.454 434 S N -0.246 115.432 115.700 -0.036 0.000 2.638 434 S HA 0.809 5.280 4.470 0.002 0.000 0.302 434 S C -0.047 174.493 174.600 -0.099 0.000 1.096 434 S CA -0.135 58.031 58.200 -0.057 0.000 0.953 434 S CB 1.515 64.681 63.200 -0.057 0.000 1.107 434 S HN 1.914 nan 8.310 nan 0.000 0.503 435 A N 1.376 124.109 122.820 -0.144 0.000 2.388 435 A HA 0.564 4.885 4.320 0.002 0.000 0.257 435 A C 0.217 177.667 177.584 -0.224 0.000 1.095 435 A CA -0.650 51.257 52.037 -0.217 0.000 0.791 435 A CB -0.157 18.683 19.000 -0.266 0.000 1.029 435 A HN 0.986 nan 8.150 nan 0.000 0.489 436 V N 4.578 124.333 119.914 -0.266 0.000 2.584 436 V HA 0.033 4.154 4.120 0.002 0.000 0.303 436 V C -1.850 174.026 176.094 -0.363 0.000 1.035 436 V CA -0.403 61.630 62.300 -0.445 0.000 1.172 436 V CB -0.041 31.358 31.823 -0.705 0.000 0.896 436 V HN 0.780 nan 8.190 nan 0.000 0.486 437 P HA 0.075 nan 4.420 nan 0.000 0.265 437 P C 1.129 178.168 177.300 -0.434 0.000 1.193 437 P CA 0.215 63.012 63.100 -0.505 0.000 0.765 437 P CB 0.406 31.596 31.700 -0.849 0.000 0.823 438 T N 2.241 116.701 114.554 -0.156 0.000 2.685 438 T HA -0.184 4.167 4.350 0.002 0.000 0.268 438 T C 1.404 176.167 174.700 0.105 0.000 1.034 438 T CA 1.565 63.665 62.100 0.000 0.000 1.149 438 T CB -0.581 68.299 68.868 0.019 0.000 0.860 438 T HN 0.645 nan 8.240 nan 0.000 0.449 439 W N 1.722 123.089 121.300 0.112 0.000 2.421 439 W HA 0.118 4.779 4.660 0.002 0.000 0.270 439 W C 2.051 178.638 176.519 0.113 0.000 1.233 439 W CA 0.538 57.943 57.345 0.101 0.000 1.226 439 W CB -0.909 28.581 29.460 0.049 0.000 1.121 439 W HN 0.258 nan 8.180 nan 0.000 0.579 440 A N 0.762 123.223 122.820 -0.598 0.000 2.121 440 A HA 0.020 4.341 4.320 0.002 0.000 0.218 440 A C 0.421 177.947 177.584 -0.097 0.000 1.154 440 A CA 0.281 51.977 52.037 -0.568 0.000 0.679 440 A CB -1.153 17.090 19.000 -1.263 0.000 0.795 440 A HN 0.202 nan 8.150 nan 0.000 0.458 441 F N 1.272 121.220 119.950 -0.003 0.000 2.413 441 F HA 0.269 4.797 4.527 0.002 0.000 0.359 441 F C 0.503 176.375 175.800 0.121 0.000 1.122 441 F CA -0.019 58.054 58.000 0.121 0.000 1.160 441 F CB 0.979 40.009 39.000 0.050 0.000 1.146 441 F HN -0.042 nan 8.300 nan 0.000 0.514 442 K N 4.870 125.412 120.400 0.237 0.000 2.679 442 K HA 0.276 4.597 4.320 0.002 0.000 0.188 442 K C -0.636 176.038 176.600 0.123 0.000 1.055 442 K CA -0.496 55.899 56.287 0.179 0.000 1.006 442 K CB 1.137 33.736 32.500 0.164 0.000 1.317 442 K HN 0.487 nan 8.250 nan 0.000 0.584 443 V N -0.016 119.966 119.914 0.113 0.000 2.901 443 V HA 0.063 4.184 4.120 0.002 0.000 0.307 443 V C 0.735 176.857 176.094 0.047 0.000 1.084 443 V CA -0.549 61.776 62.300 0.041 0.000 1.184 443 V CB 0.031 31.873 31.823 0.032 0.000 0.941 443 V HN 0.718 nan 8.190 nan 0.000 0.493 444 R N 4.347 124.850 120.500 0.005 0.000 2.582 444 R HA 0.546 4.887 4.340 0.002 0.000 0.271 444 R C -2.401 173.977 176.300 0.131 0.000 1.078 444 R CA -1.372 54.759 56.100 0.051 0.000 1.127 444 R CB -0.061 30.255 30.300 0.027 0.000 1.038 444 R HN 0.672 nan 8.270 nan 0.000 0.500 445 P HA 0.223 nan 4.420 nan 0.000 0.274 445 P C -2.523 174.867 177.300 0.149 0.000 1.237 445 P CA -1.636 61.535 63.100 0.119 0.000 0.793 445 P CB -0.247 31.492 31.700 0.065 0.000 0.977 446 P HA 0.013 nan 4.420 nan 0.000 0.266 446 P C -0.019 177.232 177.300 -0.081 0.000 1.195 446 P CA 0.379 63.380 63.100 -0.165 0.000 0.768 446 P CB -0.121 31.395 31.700 -0.307 0.000 0.838 447 H N -1.184 117.913 119.070 0.045 0.000 2.730 447 H HA 0.314 4.871 4.556 0.002 0.000 0.376 447 H C 0.171 175.506 175.328 0.011 0.000 1.299 447 H CA -0.274 55.811 56.048 0.062 0.000 1.447 447 H CB 0.075 29.960 29.762 0.205 0.000 1.493 447 H HN 0.132 nan 8.280 nan 0.000 0.619 448 S N 0.487 116.276 115.700 0.148 0.000 2.651 448 S HA 0.192 4.663 4.470 0.002 0.000 0.246 448 S C -0.742 173.881 174.600 0.038 0.000 1.039 448 S CA -0.551 57.667 58.200 0.031 0.000 1.013 448 S CB -0.539 62.616 63.200 -0.075 0.000 0.861 448 S HN 0.401 nan 8.310 nan 0.000 0.485 449 F N 2.149 122.266 119.950 0.277 0.000 2.495 449 F HA 0.281 4.809 4.527 0.002 0.000 0.365 449 F C 0.418 176.277 175.800 0.098 0.000 1.090 449 F CA -0.190 57.837 58.000 0.044 0.000 1.235 449 F CB 0.337 39.213 39.000 -0.207 0.000 1.119 449 F HN 0.027 nan 8.300 nan 0.000 0.562 450 L N 3.784 125.120 121.223 0.189 0.000 2.331 450 L HA 0.459 4.800 4.340 0.002 0.000 0.275 450 L C -0.299 176.634 176.870 0.105 0.000 1.022 450 L CA -1.345 53.568 54.840 0.123 0.000 0.812 450 L CB 1.450 43.548 42.059 0.065 0.000 1.257 450 L HN 0.217 nan 8.230 nan 0.000 0.435 451 V N 3.228 123.187 119.914 0.076 0.000 2.814 451 V HA -0.024 4.097 4.120 0.002 0.000 0.307 451 V C 0.283 176.408 176.094 0.053 0.000 1.089 451 V CA 0.516 62.844 62.300 0.048 0.000 1.212 451 V CB -0.109 31.733 31.823 0.033 0.000 0.912 451 V HN 1.002 nan 8.190 nan 0.000 0.497 455 L N -2.610 118.765 121.223 0.253 0.000 3.064 455 L HA 0.576 4.917 4.340 0.002 0.000 0.282 455 L C -1.644 175.425 176.870 0.332 0.000 1.045 455 L CA -1.108 53.854 54.840 0.203 0.000 0.986 455 L CB 1.790 44.026 42.059 0.295 0.000 1.571 455 L HN 0.575 nan 8.230 nan 0.000 0.377 456 E N 0.277 120.631 120.200 0.256 0.000 2.195 456 E HA 0.813 5.164 4.350 0.002 0.000 0.271 456 E C -1.063 175.630 176.600 0.156 0.000 0.923 456 E CA -0.853 55.707 56.400 0.267 0.000 0.790 456 E CB 2.269 32.145 29.700 0.295 0.000 1.155 456 E HN 0.829 nan 8.360 nan 0.000 0.402 457 A N 1.885 124.815 122.820 0.183 0.000 2.520 457 A HA 0.458 4.779 4.320 0.002 0.000 0.298 457 A C -0.769 176.923 177.584 0.181 0.000 1.051 457 A CA -0.713 51.422 52.037 0.163 0.000 0.690 457 A CB 1.177 20.291 19.000 0.189 0.000 1.281 457 A HN 0.380 nan 8.150 nan 0.000 0.402 458 V N 2.405 122.368 119.914 0.081 0.000 2.673 458 V HA 0.042 4.163 4.120 0.002 0.000 0.303 458 V C 0.552 176.665 176.094 0.033 0.000 1.046 458 V CA 0.045 62.339 62.300 -0.010 0.000 1.126 458 V CB 0.857 32.657 31.823 -0.039 0.000 0.934 458 V HN 0.877 nan 8.190 nan 0.000 0.487 459 D N 4.597 124.888 120.400 -0.181 0.000 2.358 459 D HA 0.069 4.710 4.640 0.002 0.000 0.258 459 D C 1.230 177.387 176.300 -0.237 0.000 1.223 459 D CA -0.301 53.510 54.000 -0.315 0.000 0.886 459 D CB 0.781 41.231 40.800 -0.584 0.000 1.120 459 D HN 0.367 nan 8.370 nan 0.000 0.482 460 R N 3.440 123.779 120.500 -0.269 0.000 2.120 460 R HA -0.055 4.286 4.340 0.002 0.000 0.234 460 R C 1.576 177.761 176.300 -0.191 0.000 1.123 460 R CA 0.645 56.573 56.100 -0.286 0.000 0.975 460 R CB 0.001 30.011 30.300 -0.483 0.000 0.866 460 R HN 0.426 nan 8.270 nan 0.000 0.446 461 R N 0.155 120.538 120.500 -0.195 0.000 2.240 461 R HA 0.080 4.421 4.340 0.002 0.000 0.203 461 R C 0.375 176.597 176.300 -0.131 0.000 1.011 461 R CA 0.271 56.288 56.100 -0.138 0.000 1.007 461 R CB -0.242 29.980 30.300 -0.131 0.000 0.911 461 R HN 0.287 nan 8.270 nan 0.000 0.468 462 N N 0.254 118.847 118.700 -0.178 0.000 2.722 462 N HA 0.168 4.909 4.740 0.002 0.000 0.242 462 N C -2.407 172.996 175.510 -0.178 0.000 1.398 462 N CA -1.188 51.772 53.050 -0.150 0.000 0.755 462 N CB 1.345 39.719 38.487 -0.189 0.000 1.268 462 N HN -0.250 nan 8.380 nan 0.000 0.522 463 P HA -0.028 nan 4.420 nan 0.000 0.231 463 P C 0.953 177.970 177.300 -0.470 0.000 1.158 463 P CA 0.552 63.547 63.100 -0.174 0.000 0.763 463 P CB 0.238 31.958 31.700 0.033 0.000 0.805 464 A N -0.983 121.545 122.820 -0.486 0.000 2.067 464 A HA -0.043 4.278 4.320 0.002 0.000 0.219 464 A C 1.003 178.330 177.584 -0.429 0.000 1.158 464 A CA 0.850 52.444 52.037 -0.738 0.000 0.661 464 A CB -0.846 17.968 19.000 -0.311 0.000 0.801 464 A HN 0.166 nan 8.150 nan 0.000 0.452 465 L N 0.330 121.373 121.223 -0.299 0.000 2.309 465 L HA 0.512 4.853 4.340 0.002 0.000 0.282 465 L C -0.561 176.174 176.870 -0.225 0.000 1.036 465 L CA -0.425 54.287 54.840 -0.214 0.000 0.806 465 L CB 1.572 43.470 42.059 -0.269 0.000 1.220 465 L HN 0.119 nan 8.230 nan 0.000 0.429 466 I N 2.914 123.391 120.570 -0.156 0.000 2.441 466 I HA 0.496 4.667 4.170 0.002 0.000 0.295 466 I C -0.238 175.782 176.117 -0.161 0.000 0.994 466 I CA -0.646 60.559 61.300 -0.158 0.000 1.144 466 I CB 1.774 39.670 38.000 -0.173 0.000 1.314 466 I HN 0.637 nan 8.210 nan 0.000 0.445 467 R N 4.021 124.430 120.500 -0.150 0.000 2.888 467 R HA 0.624 4.965 4.340 0.002 0.000 0.266 467 R C -1.177 175.140 176.300 0.029 0.000 1.020 467 R CA -1.069 54.921 56.100 -0.183 0.000 0.963 467 R CB 1.999 32.012 30.300 -0.479 0.000 1.197 467 R HN 0.227 nan 8.270 nan 0.000 0.481 468 V N 1.391 121.267 119.914 -0.063 0.000 2.655 468 V HA 0.356 4.477 4.120 0.002 0.000 0.300 468 V C 0.248 176.481 176.094 0.232 0.000 1.044 468 V CA 0.447 62.776 62.300 0.048 0.000 1.095 468 V CB 0.943 32.575 31.823 -0.318 0.000 0.952 468 V HN 0.928 nan 8.190 nan 0.000 0.485 469 A N 4.348 127.364 122.820 0.327 0.000 2.527 469 A HA 0.903 5.224 4.320 0.002 0.000 0.293 469 A C -0.595 177.106 177.584 0.195 0.000 1.117 469 A CA -0.562 51.592 52.037 0.195 0.000 0.723 469 A CB 2.175 21.225 19.000 0.083 0.000 1.313 469 A HN 0.659 nan 8.150 nan 0.000 0.411 470 S N -0.712 115.025 115.700 0.060 0.000 2.549 470 S HA 0.535 5.006 4.470 0.002 0.000 0.280 470 S C -0.859 173.718 174.600 -0.038 0.000 1.109 470 S CA -0.455 57.800 58.200 0.092 0.000 0.905 470 S CB 1.787 65.094 63.200 0.179 0.000 1.081 470 S HN 0.774 nan 8.310 nan 0.000 0.477 471 V N 3.246 123.142 119.914 -0.031 0.000 2.415 471 V HA 0.143 4.264 4.120 0.002 0.000 0.267 471 V C 1.304 177.347 176.094 -0.085 0.000 1.042 471 V CA 0.163 62.392 62.300 -0.119 0.000 1.000 471 V CB 0.715 32.498 31.823 -0.067 0.000 1.015 471 V HN 0.952 nan 8.190 nan 0.000 0.478 472 E N 3.438 123.540 120.200 -0.164 0.000 2.170 472 E HA -0.010 4.341 4.350 0.002 0.000 0.191 472 E C 0.401 176.913 176.600 -0.148 0.000 0.981 472 E CA 0.889 57.211 56.400 -0.130 0.000 0.830 472 E CB 0.295 29.898 29.700 -0.162 0.000 0.775 472 E HN 0.819 nan 8.360 nan 0.000 0.470 473 D N -1.386 118.876 120.400 -0.230 0.000 2.648 473 D HA 0.255 4.896 4.640 0.002 0.000 0.244 473 D C -1.627 174.644 176.300 -0.048 0.000 1.244 473 D CA -0.296 53.630 54.000 -0.124 0.000 0.772 473 D CB 1.737 42.457 40.800 -0.133 0.000 1.379 473 D HN -0.054 nan 8.370 nan 0.000 0.428 474 V N -1.119 118.915 119.914 0.200 0.000 2.876 474 V HA 0.878 4.999 4.120 0.002 0.000 0.312 474 V C -0.342 175.974 176.094 0.369 0.000 1.085 474 V CA -0.548 61.946 62.300 0.324 0.000 0.945 474 V CB 1.855 33.838 31.823 0.266 0.000 1.017 474 V HN 0.577 nan 8.190 nan 0.000 0.428 475 E N 1.379 121.795 120.200 0.360 0.000 2.412 475 E HA 0.403 4.755 4.350 0.002 0.000 0.255 475 E C -0.252 176.323 176.600 -0.041 0.000 0.933 475 E CA -0.719 55.739 56.400 0.096 0.000 0.823 475 E CB 1.439 31.125 29.700 -0.023 0.000 1.352 475 E HN 0.754 nan 8.360 nan 0.000 0.406 476 D N 0.114 120.384 120.400 -0.216 0.000 2.144 476 D HA -0.127 4.514 4.640 0.002 0.000 0.199 476 D C 1.055 176.991 176.300 -0.607 0.000 0.984 476 D CA 1.498 55.188 54.000 -0.517 0.000 0.834 476 D CB 0.113 40.516 40.800 -0.662 0.000 0.955 476 D HN 0.353 nan 8.370 nan 0.000 0.465 477 H N -0.909 118.204 119.070 0.072 0.000 2.893 477 H HA 0.330 4.887 4.556 0.002 0.000 0.270 477 H C 0.318 175.810 175.328 0.273 0.000 1.095 477 H CA 0.009 56.160 56.048 0.172 0.000 1.186 477 H CB 1.398 31.154 29.762 -0.010 0.000 1.562 477 H HN 0.026 nan 8.280 nan 0.000 0.536 478 R N 0.911 121.636 120.500 0.375 0.000 2.837 478 R HA 0.609 4.950 4.340 0.002 0.000 0.271 478 R C -0.398 176.113 176.300 0.351 0.000 0.993 478 R CA -0.895 55.393 56.100 0.314 0.000 0.931 478 R CB 2.854 33.358 30.300 0.339 0.000 1.206 478 R HN 0.025 nan 8.270 nan 0.000 0.474 479 I N -2.326 118.298 120.570 0.090 0.000 2.785 479 I HA 0.548 4.719 4.170 0.002 0.000 0.302 479 I C -0.876 175.017 176.117 -0.374 0.000 1.069 479 I CA -1.043 60.174 61.300 -0.138 0.000 1.045 479 I CB 2.379 40.077 38.000 -0.504 0.000 1.236 479 I HN 0.358 nan 8.210 nan 0.000 0.429 480 K N 5.373 125.303 120.400 -0.784 0.000 2.263 480 K HA 0.490 4.811 4.320 0.002 0.000 0.272 480 K C -0.964 175.151 176.600 -0.809 0.000 1.033 480 K CA -0.687 54.889 56.287 -1.186 0.000 0.884 480 K CB 0.950 32.433 32.500 -1.696 0.000 1.107 480 K HN 0.554 nan 8.250 nan 0.000 0.460 481 I N 3.952 123.932 120.570 -0.984 0.000 2.428 481 I HA 0.114 4.285 4.170 0.002 0.000 0.289 481 I C -0.061 175.622 176.117 -0.723 0.000 1.019 481 I CA -0.373 60.360 61.300 -0.945 0.000 1.351 481 I CB 0.899 38.017 38.000 -1.471 0.000 1.412 481 I HN 0.681 nan 8.210 nan 0.000 0.513 482 H N 6.301 125.026 119.070 -0.574 0.000 2.547 482 H HA 0.440 4.997 4.556 0.002 0.000 0.342 482 H C -1.431 173.709 175.328 -0.312 0.000 1.048 482 H CA -0.713 55.097 56.048 -0.397 0.000 1.204 482 H CB 1.018 30.637 29.762 -0.238 0.000 1.493 482 H HN 0.293 nan 8.280 nan 0.000 0.511 483 F N 3.631 123.282 119.950 -0.498 0.000 2.413 483 F HA 0.136 4.664 4.527 0.002 0.000 0.359 483 F C 0.388 175.898 175.800 -0.482 0.000 1.122 483 F CA -0.852 56.920 58.000 -0.380 0.000 1.160 483 F CB 0.485 39.259 39.000 -0.377 0.000 1.146 483 F HN 0.546 nan 8.300 nan 0.000 0.514 484 D N 2.358 122.715 120.400 -0.071 0.000 2.533 484 D HA 0.230 4.871 4.640 0.002 0.000 0.236 484 D C 1.124 177.496 176.300 0.120 0.000 1.137 484 D CA 1.552 55.572 54.000 0.034 0.000 0.867 484 D CB 0.811 41.732 40.800 0.201 0.000 1.170 484 D HN 0.828 nan 8.370 nan 0.000 0.474 485 G N 0.811 109.665 108.800 0.089 0.000 2.225 485 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 485 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 485 G C -0.060 174.735 174.900 -0.175 0.000 0.988 485 G CA -0.053 45.017 45.100 -0.051 0.000 0.625 485 G HN 0.435 nan 8.290 nan 0.000 0.527 486 W N 0.678 121.973 121.300 -0.009 0.000 2.485 486 W HA 0.755 5.415 4.660 0.001 0.000 0.364 486 W C 0.964 177.624 176.519 0.234 0.000 1.171 486 W CA -0.211 57.179 57.345 0.075 0.000 1.304 486 W CB 0.861 30.335 29.460 0.024 0.000 1.335 486 W HN 0.194 nan 8.180 nan 0.000 0.643 487 S N 0.099 116.150 115.700 0.586 0.000 2.563 487 S HA -0.085 4.386 4.470 0.002 0.000 0.284 487 S C 0.689 175.542 174.600 0.422 0.000 1.331 487 S CA 0.082 58.555 58.200 0.455 0.000 1.047 487 S CB 0.244 63.683 63.200 0.398 0.000 0.859 487 S HN 0.534 nan 8.310 nan 0.000 0.514 488 H N 2.402 121.621 119.070 0.248 0.000 2.551 488 H HA 0.181 4.738 4.556 0.002 0.000 0.266 488 H C 1.985 177.373 175.328 0.100 0.000 0.977 488 H CA 0.922 57.040 56.048 0.115 0.000 1.163 488 H CB -0.161 29.552 29.762 -0.082 0.000 1.381 488 H HN 0.715 nan 8.280 nan 0.000 0.581 489 G N -0.849 108.045 108.800 0.156 0.000 2.471 489 G HA2 -0.246 3.716 3.960 0.002 0.000 0.219 489 G HA3 -0.246 3.716 3.960 0.002 0.000 0.219 489 G C 0.896 175.766 174.900 -0.050 0.000 1.125 489 G CA 0.337 45.438 45.100 0.003 0.000 0.775 489 G HN 0.447 nan 8.290 nan 0.000 0.548 490 Y N 0.832 121.237 120.300 0.175 0.000 2.544 490 Y HA 0.099 4.650 4.550 0.002 0.000 0.286 490 Y C 0.635 176.649 175.900 0.189 0.000 1.141 490 Y CA -0.572 57.633 58.100 0.175 0.000 1.299 490 Y CB 0.267 38.856 38.460 0.215 0.000 1.030 490 Y HN 0.042 nan 8.280 nan 0.000 0.543 491 D N 1.081 121.627 120.400 0.243 0.000 2.472 491 D HA 0.096 4.737 4.640 0.002 0.000 0.237 491 D C -0.485 175.884 176.300 0.116 0.000 1.141 491 D CA 0.729 54.776 54.000 0.080 0.000 0.875 491 D CB 0.373 41.165 40.800 -0.013 0.000 1.192 491 D HN 0.113 nan 8.370 nan 0.000 0.450 492 F N -1.210 118.595 119.950 -0.242 0.000 2.631 492 F HA 0.602 5.131 4.527 0.002 0.000 0.308 492 F C -1.401 174.228 175.800 -0.284 0.000 1.097 492 F CA -1.712 56.176 58.000 -0.185 0.000 0.952 492 F CB 0.558 39.494 39.000 -0.107 0.000 1.307 492 F HN 0.161 nan 8.300 nan 0.000 0.450 493 W N 3.379 124.664 121.300 -0.025 0.000 2.315 493 W HA 0.673 5.334 4.660 0.002 0.000 0.316 493 W C -0.762 175.732 176.519 -0.042 0.000 1.211 493 W CA -0.374 56.911 57.345 -0.100 0.000 1.201 493 W CB 1.617 31.064 29.460 -0.022 0.000 1.184 493 W HN 0.592 nan 8.180 nan 0.000 0.544 494 I N 2.986 123.625 120.570 0.116 0.000 2.752 494 I HA 0.227 4.398 4.170 0.002 0.000 0.295 494 I C -0.766 175.390 176.117 0.065 0.000 1.219 494 I CA -0.647 60.684 61.300 0.051 0.000 1.030 494 I CB 1.304 39.245 38.000 -0.100 0.000 1.259 494 I HN 0.210 nan 8.210 nan 0.000 0.423 495 D N 5.252 125.726 120.400 0.122 0.000 2.472 495 D HA 0.205 4.846 4.640 0.002 0.000 0.237 495 D C 0.873 177.201 176.300 0.048 0.000 1.141 495 D CA 0.647 54.739 54.000 0.153 0.000 0.875 495 D CB 1.433 42.356 40.800 0.205 0.000 1.192 495 D HN 0.650 nan 8.370 nan 0.000 0.450 496 A N 2.645 125.474 122.820 0.016 0.000 2.067 496 A HA -0.165 4.157 4.320 0.002 0.000 0.219 496 A C 1.311 178.888 177.584 -0.012 0.000 1.158 496 A CA 1.193 53.148 52.037 -0.136 0.000 0.661 496 A CB -0.138 18.802 19.000 -0.101 0.000 0.801 496 A HN 0.601 nan 8.150 nan 0.000 0.452 497 D N -1.512 118.930 120.400 0.070 0.000 2.325 497 D HA 0.016 4.657 4.640 0.002 0.000 0.225 497 D C 0.390 176.724 176.300 0.058 0.000 1.096 497 D CA -0.377 53.667 54.000 0.073 0.000 0.844 497 D CB -1.098 39.742 40.800 0.068 0.000 0.925 497 D HN 0.591 nan 8.370 nan 0.000 0.513 498 H N 1.042 120.092 119.070 -0.034 0.000 2.815 498 H HA 0.124 4.681 4.556 0.002 0.000 0.350 498 H C -1.469 173.806 175.328 -0.088 0.000 1.080 498 H CA -1.019 55.002 56.048 -0.045 0.000 1.433 498 H CB 1.395 31.129 29.762 -0.047 0.000 1.432 498 H HN -0.208 nan 8.280 nan 0.000 0.592 499 P HA -0.068 nan 4.420 nan 0.000 0.230 499 P C -0.094 177.148 177.300 -0.097 0.000 1.158 499 P CA 0.953 64.002 63.100 -0.086 0.000 0.769 499 P CB 0.375 32.020 31.700 -0.091 0.000 0.807 500 D N -0.292 120.183 120.400 0.126 0.000 2.427 500 D HA 0.159 4.800 4.640 0.002 0.000 0.224 500 D C 0.717 176.829 176.300 -0.314 0.000 1.157 500 D CA -0.001 53.966 54.000 -0.055 0.000 0.828 500 D CB 0.026 40.909 40.800 0.138 0.000 0.974 500 D HN 0.317 nan 8.370 nan 0.000 0.498 501 I N -2.540 117.717 120.570 -0.522 0.000 2.603 501 I HA 0.545 4.716 4.170 0.002 0.000 0.300 501 I C -0.606 175.035 176.117 -0.794 0.000 1.017 501 I CA -0.643 60.383 61.300 -0.457 0.000 1.098 501 I CB 2.344 40.232 38.000 -0.186 0.000 1.279 501 I HN -0.223 nan 8.210 nan 0.000 0.437 502 H N 2.359 121.318 119.070 -0.185 0.000 3.037 502 H HA 0.454 5.011 4.556 0.002 0.000 0.355 502 H C -2.821 172.122 175.328 -0.641 0.000 1.263 502 H CA -1.476 54.198 56.048 -0.623 0.000 1.129 502 H CB 2.337 31.489 29.762 -1.017 0.000 1.861 502 H HN 0.444 nan 8.280 nan 0.000 0.546 503 P HA 0.118 nan 4.420 nan 0.000 0.272 503 P C -0.239 176.921 177.300 -0.234 0.000 1.223 503 P CA -0.350 62.354 63.100 -0.660 0.000 0.784 503 P CB 0.478 31.756 31.700 -0.703 0.000 0.923 504 A N 1.884 124.514 122.820 -0.316 0.000 2.567 504 A HA 0.360 4.681 4.320 0.002 0.000 0.240 504 A C 1.512 178.905 177.584 -0.318 0.000 1.053 504 A CA 1.037 52.699 52.037 -0.625 0.000 0.755 504 A CB -1.605 16.444 19.000 -1.586 0.000 0.978 504 A HN 0.908 nan 8.150 nan 0.000 0.507 505 G N 1.100 109.891 108.800 -0.015 0.000 2.213 505 G HA2 -0.310 3.651 3.960 0.002 0.000 0.226 505 G HA3 -0.310 3.651 3.960 0.002 0.000 0.226 505 G C 0.819 175.808 174.900 0.149 0.000 0.992 505 G CA 0.841 46.014 45.100 0.122 0.000 0.632 505 G HN 1.238 nan 8.290 nan 0.000 0.511 506 W N 0.776 122.049 121.300 -0.046 0.000 2.358 506 W HA -0.029 4.632 4.660 0.002 0.000 0.303 506 W C 2.517 178.993 176.519 -0.072 0.000 1.208 506 W CA 2.540 59.820 57.345 -0.109 0.000 1.274 506 W CB -0.521 28.833 29.460 -0.176 0.000 1.138 506 W HN 0.330 nan 8.180 nan 0.000 0.515 507 C N -0.826 118.617 119.300 0.239 0.000 2.453 507 C HA -0.174 4.287 4.460 0.002 0.000 0.277 507 C C 3.119 178.121 174.990 0.019 0.000 1.262 507 C CA 1.761 60.849 59.018 0.117 0.000 1.718 507 C CB -1.464 26.411 27.740 0.225 0.000 2.031 507 C HN 0.488 nan 8.230 nan 0.000 0.480 508 S N 0.122 115.876 115.700 0.090 0.000 2.368 508 S HA -0.183 4.288 4.470 0.002 0.000 0.225 508 S C 1.853 176.438 174.600 -0.025 0.000 1.030 508 S CA 1.609 59.848 58.200 0.064 0.000 0.999 508 S CB -0.223 63.063 63.200 0.143 0.000 0.844 508 S HN 0.650 nan 8.310 nan 0.000 0.459 509 K N 0.010 120.363 120.400 -0.078 0.000 2.228 509 K HA 0.006 4.327 4.320 0.002 0.000 0.202 509 K C 1.986 178.443 176.600 -0.239 0.000 1.051 509 K CA 1.476 57.681 56.287 -0.137 0.000 0.960 509 K CB -0.097 32.319 32.500 -0.139 0.000 0.743 509 K HN 0.646 nan 8.250 nan 0.000 0.458 510 T N -3.461 110.868 114.554 -0.375 0.000 3.060 510 T HA 0.183 4.534 4.350 0.002 0.000 0.249 510 T C 1.169 175.731 174.700 -0.231 0.000 1.079 510 T CA 0.280 62.116 62.100 -0.440 0.000 1.013 510 T CB 0.649 68.986 68.868 -0.885 0.000 0.975 510 T HN 0.237 nan 8.240 nan 0.000 0.518 511 G N 1.286 109.998 108.800 -0.147 0.000 2.149 511 G HA2 -0.210 3.751 3.960 0.002 0.000 0.235 511 G HA3 -0.210 3.751 3.960 0.002 0.000 0.235 511 G C -0.237 174.634 174.900 -0.049 0.000 1.018 511 G CA -0.023 45.032 45.100 -0.074 0.000 0.728 511 G HN 0.822 nan 8.290 nan 0.000 0.508 512 H N 0.482 119.478 119.070 -0.123 0.000 2.492 512 H HA 0.533 5.090 4.556 0.002 0.000 0.345 512 H C -2.477 172.819 175.328 -0.053 0.000 1.136 512 H CA -1.618 54.380 56.048 -0.084 0.000 1.202 512 H CB 2.219 31.934 29.762 -0.078 0.000 1.524 512 H HN 0.094 nan 8.280 nan 0.000 0.506 513 P HA 0.038 nan 4.420 nan 0.000 0.271 513 P C -0.792 176.604 177.300 0.160 0.000 1.216 513 P CA -0.493 62.630 63.100 0.038 0.000 0.776 513 P CB 0.738 32.392 31.700 -0.078 0.000 0.881 514 L N 3.552 124.794 121.223 0.031 0.000 2.282 514 L HA 0.270 4.611 4.340 0.002 0.000 0.288 514 L C -0.319 176.424 176.870 -0.212 0.000 1.033 514 L CA -0.230 54.574 54.840 -0.060 0.000 0.807 514 L CB 0.828 42.844 42.059 -0.072 0.000 1.209 514 L HN 0.241 nan 8.230 nan 0.000 0.423 515 Q N 7.002 126.658 119.800 -0.240 0.000 2.307 515 Q HA 0.345 4.686 4.340 0.002 0.000 0.259 515 Q C -2.237 173.469 176.000 -0.490 0.000 0.998 515 Q CA -1.871 53.748 55.803 -0.306 0.000 0.923 515 Q CB 0.693 29.284 28.738 -0.244 0.000 1.196 515 Q HN 0.461 nan 8.270 nan 0.000 0.416 516 P HA 0.126 nan 4.420 nan 0.000 0.270 516 P C -2.387 174.601 177.300 -0.520 0.000 1.223 516 P CA -1.172 61.321 63.100 -1.010 0.000 0.785 516 P CB -0.440 30.566 31.700 -1.158 0.000 0.923 517 P HA 0.081 nan 4.420 nan 0.000 0.267 517 P C -1.395 175.790 177.300 -0.191 0.000 1.201 517 P CA 0.336 63.332 63.100 -0.172 0.000 0.775 517 P CB 0.347 31.979 31.700 -0.113 0.000 0.854 518 L N 0.000 121.024 121.223 -0.332 0.000 2.949 518 L HA 0.000 4.341 4.340 0.002 0.000 0.249 518 L CA 0.000 54.489 54.840 -0.584 0.000 0.813 518 L CB 0.000 41.875 42.059 -0.307 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502