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 1oz2_1_A DATA FIRST_RESID 204 DATA SEQUENCE ECWSWESYLE EQKAITAPVS LFQDSQAVTH NKNGFKLGMK LEGIDPQHPS DATA SEQUENCE MYFILTVAEV CGYRLRLHFD GYSECHDFWV NANSPDIHPA GWFEKTGHKL DATA SEQUENCE QPPKGYKEEE FSWSQYLRST RAQAAPKHLF VSQSHSPPPL GFQVGMKLEA DATA SEQUENCE VDRMNPSLVC VASVTDVVDS RFLVHFDNWD DTYDYWCDPS SPYIHPVGWC DATA SEQUENCE QKQGKPLTPP QDYPDPDNFC WEKYLEETGA SAVPTWAFKV RPPHSFLVNM DATA SEQUENCE KLEAVDRRNP ALIRVASVED VEDHRIKIHF DGWSHGYDFW IDADHPDIHP DATA SEQUENCE AGWCSKTGHP LQPPLGPREP SSAS 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 204 E HA 0.000 nan 4.350 nan 0.000 0.291 204 E C 0.000 176.615 176.600 0.024 0.000 1.382 204 E CA 0.000 56.406 56.400 0.010 0.000 0.976 204 E CB 0.000 29.707 29.700 0.012 0.000 0.812 205 C N -0.406 118.911 119.300 0.029 0.000 2.604 205 C HA 0.747 5.213 4.460 0.010 0.000 0.396 205 C C 0.784 175.821 174.990 0.079 0.000 1.282 205 C CA -0.891 58.165 59.018 0.063 0.000 2.292 205 C CB -0.380 27.395 27.740 0.058 0.000 2.633 205 C HN 0.445 nan 8.230 nan 0.000 0.620 206 W N 3.261 124.526 121.300 -0.059 0.000 2.253 206 W HA 0.482 5.152 4.660 0.016 0.000 0.322 206 W C 0.413 176.881 176.519 -0.084 0.000 1.342 206 W CA 1.088 58.375 57.345 -0.097 0.000 1.218 206 W CB 0.924 30.286 29.460 -0.164 0.000 1.205 206 W HN 1.053 nan 8.180 nan 0.000 0.551 207 S N 3.674 119.096 115.700 -0.464 0.000 2.549 207 S HA 0.298 4.774 4.470 0.010 0.000 0.280 207 S C 0.019 174.207 174.600 -0.686 0.000 1.109 207 S CA -1.042 56.980 58.200 -0.296 0.000 0.905 207 S CB 0.717 63.858 63.200 -0.098 0.000 1.081 207 S HN 0.718 nan 8.310 nan 0.000 0.477 208 W N 1.145 122.312 121.300 -0.221 0.000 2.338 208 W HA -0.055 4.611 4.660 0.009 0.000 0.304 208 W C 2.565 179.026 176.519 -0.096 0.000 1.212 208 W CA 1.448 58.730 57.345 -0.103 0.000 1.264 208 W CB -0.012 29.535 29.460 0.144 0.000 1.142 208 W HN 0.800 nan 8.180 nan 0.000 0.512 209 E N 0.082 120.379 120.200 0.162 0.000 2.085 209 E HA -0.178 4.178 4.350 0.010 0.000 0.194 209 E C 2.064 178.669 176.600 0.008 0.000 0.994 209 E CA 1.729 58.181 56.400 0.087 0.000 0.801 209 E CB -0.476 29.256 29.700 0.054 0.000 0.743 209 E HN 0.117 nan 8.360 nan 0.000 0.453 210 S N -0.399 115.246 115.700 -0.091 0.000 2.387 210 S HA -0.111 4.364 4.470 0.010 0.000 0.226 210 S C 1.724 176.251 174.600 -0.122 0.000 1.026 210 S CA 0.718 58.844 58.200 -0.123 0.000 0.972 210 S CB -0.376 62.717 63.200 -0.179 0.000 0.814 210 S HN 0.356 nan 8.310 nan 0.000 0.477 211 Y N 2.625 122.687 120.300 -0.397 0.000 2.181 211 Y HA -0.059 4.498 4.550 0.012 0.000 0.288 211 Y C 1.803 177.675 175.900 -0.047 0.000 1.146 211 Y CA 1.085 58.995 58.100 -0.317 0.000 1.164 211 Y CB -0.537 37.589 38.460 -0.556 0.000 0.982 211 Y HN 0.153 nan 8.280 nan 0.000 0.515 212 L N -0.326 120.938 121.223 0.069 0.000 2.083 212 L HA -0.206 4.140 4.340 0.010 0.000 0.209 212 L C 2.420 179.267 176.870 -0.038 0.000 1.083 212 L CA 1.449 56.312 54.840 0.038 0.000 0.752 212 L CB -0.572 41.573 42.059 0.144 0.000 0.899 212 L HN 0.167 nan 8.230 nan 0.000 0.433 213 E N 0.407 120.588 120.200 -0.033 0.000 2.072 213 E HA -0.199 4.157 4.350 0.010 0.000 0.191 213 E C 2.058 178.619 176.600 -0.065 0.000 0.985 213 E CA 1.104 57.481 56.400 -0.039 0.000 0.801 213 E CB -0.093 29.590 29.700 -0.028 0.000 0.750 213 E HN 0.575 nan 8.360 nan 0.000 0.452 214 E N 0.437 120.580 120.200 -0.095 0.000 2.106 214 E HA -0.137 4.218 4.350 0.010 0.000 0.192 214 E C 1.916 178.439 176.600 -0.128 0.000 0.984 214 E CA 0.746 57.089 56.400 -0.096 0.000 0.806 214 E CB 0.111 29.761 29.700 -0.082 0.000 0.750 214 E HN 0.128 nan 8.360 nan 0.000 0.458 215 Q N 0.068 119.737 119.800 -0.218 0.000 2.356 215 Q HA 0.035 4.381 4.340 0.010 0.000 0.205 215 Q C -0.236 175.700 176.000 -0.108 0.000 0.901 215 Q CA 0.207 55.880 55.803 -0.216 0.000 0.938 215 Q CB 0.695 29.177 28.738 -0.428 0.000 1.081 215 Q HN 0.033 nan 8.270 nan 0.000 0.517 216 K N 0.183 120.536 120.400 -0.078 0.000 3.451 216 K HA -0.176 4.149 4.320 0.010 0.000 0.273 216 K C -0.419 176.170 176.600 -0.019 0.000 0.944 216 K CA 0.877 57.143 56.287 -0.035 0.000 0.734 216 K CB -2.226 30.260 32.500 -0.023 0.000 1.437 216 K HN 0.309 nan 8.250 nan 0.000 0.454 217 A N 0.551 123.364 122.820 -0.013 0.000 2.387 217 A HA 0.920 5.246 4.320 0.010 0.000 0.303 217 A C 0.174 177.796 177.584 0.063 0.000 1.145 217 A CA -0.864 51.191 52.037 0.030 0.000 0.801 217 A CB 1.331 20.356 19.000 0.041 0.000 1.342 217 A HN 0.466 nan 8.150 nan 0.000 0.440 218 I N -1.859 118.760 120.570 0.082 0.000 2.892 218 I HA 0.797 4.973 4.170 0.010 0.000 0.306 218 I C 0.027 176.197 176.117 0.089 0.000 1.078 218 I CA -0.639 60.705 61.300 0.074 0.000 1.032 218 I CB 2.337 40.366 38.000 0.047 0.000 1.229 218 I HN 0.655 nan 8.210 nan 0.000 0.435 219 T N 1.233 115.814 114.554 0.044 0.000 2.918 219 T HA 0.705 5.061 4.350 0.010 0.000 0.283 219 T C 0.304 175.030 174.700 0.044 0.000 1.001 219 T CA -0.608 61.493 62.100 0.003 0.000 1.041 219 T CB 1.429 70.223 68.868 -0.123 0.000 1.028 219 T HN 0.946 nan 8.240 nan 0.000 0.511 220 A N 3.470 126.353 122.820 0.105 0.000 2.515 220 A HA 0.467 4.793 4.320 0.010 0.000 0.263 220 A C -2.123 175.542 177.584 0.135 0.000 1.096 220 A CA -1.159 50.953 52.037 0.125 0.000 0.769 220 A CB -1.060 18.121 19.000 0.302 0.000 1.040 220 A HN 0.695 nan 8.150 nan 0.000 0.505 221 P HA 0.033 nan 4.420 nan 0.000 0.266 221 P C 1.228 178.628 177.300 0.166 0.000 1.193 221 P CA -0.260 62.868 63.100 0.046 0.000 0.770 221 P CB 0.477 32.167 31.700 -0.016 0.000 0.836 222 V N 2.183 122.175 119.914 0.129 0.000 2.380 222 V HA -0.280 3.846 4.120 0.010 0.000 0.251 222 V C 2.242 178.463 176.094 0.212 0.000 1.063 222 V CA 2.696 65.093 62.300 0.161 0.000 1.055 222 V CB -1.476 30.369 31.823 0.036 0.000 0.657 222 V HN 0.745 nan 8.190 nan 0.000 0.455 223 S N -0.264 115.493 115.700 0.095 0.000 2.469 223 S HA -0.069 4.407 4.470 0.010 0.000 0.238 223 S C 1.734 176.331 174.600 -0.004 0.000 0.998 223 S CA 1.197 59.426 58.200 0.048 0.000 0.957 223 S CB -0.557 62.648 63.200 0.007 0.000 0.764 223 S HN 0.591 nan 8.310 nan 0.000 0.514 224 L N -0.717 120.450 121.223 -0.094 0.000 2.418 224 L HA 0.293 4.639 4.340 0.010 0.000 0.218 224 L C 0.179 176.840 176.870 -0.349 0.000 1.125 224 L CA 0.173 54.760 54.840 -0.422 0.000 0.835 224 L CB -0.287 41.112 42.059 -1.100 0.000 0.953 224 L HN 0.257 nan 8.230 nan 0.000 0.454 225 F N -0.230 119.699 119.950 -0.036 0.000 2.377 225 F HA 0.269 4.801 4.527 0.009 0.000 0.328 225 F C 0.871 176.708 175.800 0.062 0.000 1.094 225 F CA -0.911 57.137 58.000 0.081 0.000 1.093 225 F CB 0.493 39.541 39.000 0.080 0.000 1.214 225 F HN -0.126 nan 8.300 nan 0.000 0.518 226 Q N 1.338 121.295 119.800 0.263 0.000 2.392 226 Q HA 0.003 4.348 4.340 0.010 0.000 0.262 226 Q C 0.647 176.751 176.000 0.174 0.000 1.003 226 Q CA 0.076 55.984 55.803 0.176 0.000 0.888 226 Q CB 0.506 29.326 28.738 0.137 0.000 1.260 226 Q HN 0.594 nan 8.270 nan 0.000 0.435 227 D N 0.724 121.200 120.400 0.127 0.000 2.133 227 D HA -0.163 4.483 4.640 0.010 0.000 0.195 227 D C 1.694 178.058 176.300 0.108 0.000 0.997 227 D CA 1.986 56.047 54.000 0.103 0.000 0.840 227 D CB -0.037 40.813 40.800 0.084 0.000 0.947 227 D HN 0.635 nan 8.370 nan 0.000 0.452 228 S N -0.104 115.668 115.700 0.120 0.000 2.423 228 S HA -0.154 4.321 4.470 0.010 0.000 0.231 228 S C 1.818 176.531 174.600 0.188 0.000 1.014 228 S CA 0.714 59.000 58.200 0.144 0.000 0.965 228 S CB -0.302 62.972 63.200 0.124 0.000 0.785 228 S HN 0.306 nan 8.310 nan 0.000 0.495 229 Q N 0.723 120.622 119.800 0.166 0.000 2.187 229 Q HA 0.271 4.617 4.340 0.010 0.000 0.199 229 Q C 2.355 178.447 176.000 0.153 0.000 0.957 229 Q CA 1.113 57.005 55.803 0.147 0.000 0.857 229 Q CB -0.269 28.558 28.738 0.148 0.000 0.929 229 Q HN 0.766 nan 8.270 nan 0.000 0.453 230 A N 0.379 123.272 122.820 0.123 0.000 2.044 230 A HA 0.080 4.406 4.320 0.010 0.000 0.213 230 A C 1.012 178.665 177.584 0.116 0.000 1.169 230 A CA -0.196 51.878 52.037 0.062 0.000 0.724 230 A CB 0.068 19.078 19.000 0.017 0.000 0.840 230 A HN 0.200 nan 8.150 nan 0.000 0.463 231 V N 2.460 122.407 119.914 0.054 0.000 2.509 231 V HA 0.163 4.289 4.120 0.010 0.000 0.297 231 V C 1.353 177.284 176.094 -0.272 0.000 1.014 231 V CA 1.571 63.769 62.300 -0.170 0.000 1.127 231 V CB 0.839 32.538 31.823 -0.206 0.000 0.925 231 V HN 0.648 nan 8.190 nan 0.000 0.480 232 T N 1.798 116.108 114.554 -0.407 0.000 3.003 232 T HA 0.101 4.457 4.350 0.010 0.000 0.261 232 T C 1.109 175.574 174.700 -0.391 0.000 1.003 232 T CA 0.662 62.475 62.100 -0.478 0.000 0.917 232 T CB -0.246 68.410 68.868 -0.354 0.000 1.084 232 T HN 0.958 nan 8.240 nan 0.000 0.522 233 H N 0.413 119.349 119.070 -0.223 0.000 2.539 233 H HA 0.419 4.981 4.556 0.010 0.000 0.267 233 H C 0.097 175.334 175.328 -0.151 0.000 0.982 233 H CA -1.004 54.948 56.048 -0.160 0.000 1.146 233 H CB -0.750 28.958 29.762 -0.090 0.000 1.382 233 H HN 0.158 nan 8.280 nan 0.000 0.577 234 N N 1.965 120.632 118.700 -0.054 0.000 2.529 234 N HA 0.083 4.829 4.740 0.010 0.000 0.278 234 N C -0.077 175.461 175.510 0.046 0.000 1.146 234 N CA -0.282 52.790 53.050 0.036 0.000 0.980 234 N CB 0.918 39.418 38.487 0.022 0.000 1.124 234 N HN 0.175 nan 8.380 nan 0.000 0.458 235 K N 1.360 121.833 120.400 0.121 0.000 2.249 235 K HA 0.109 4.435 4.320 0.010 0.000 0.280 235 K C -0.076 176.652 176.600 0.213 0.000 1.033 235 K CA -0.353 56.007 56.287 0.122 0.000 0.946 235 K CB 0.435 32.972 32.500 0.062 0.000 1.005 235 K HN 0.429 nan 8.250 nan 0.000 0.469 236 N N 1.419 120.243 118.700 0.206 0.000 2.469 236 N HA 0.116 4.862 4.740 0.010 0.000 0.239 236 N C 0.584 176.110 175.510 0.027 0.000 1.053 236 N CA -0.074 53.055 53.050 0.131 0.000 0.937 236 N CB 0.730 39.299 38.487 0.137 0.000 1.163 236 N HN 0.660 nan 8.380 nan 0.000 0.509 237 G N 2.391 111.127 108.800 -0.107 0.000 3.042 237 G HA2 0.046 4.012 3.960 0.010 0.000 0.212 237 G HA3 0.046 4.012 3.960 0.010 0.000 0.212 237 G C 0.196 174.925 174.900 -0.285 0.000 1.166 237 G CA -0.239 44.739 45.100 -0.203 0.000 0.767 237 G HN 0.468 nan 8.290 nan 0.000 0.546 238 F N 1.381 121.234 119.950 -0.162 0.000 2.471 238 F HA 0.390 4.925 4.527 0.012 0.000 0.353 238 F C 0.743 176.479 175.800 -0.106 0.000 1.113 238 F CA 0.037 57.938 58.000 -0.165 0.000 1.262 238 F CB 1.044 39.916 39.000 -0.213 0.000 1.146 238 F HN -0.242 nan 8.300 nan 0.000 0.578 239 K N 3.022 123.477 120.400 0.092 0.000 2.385 239 K HA 0.384 4.710 4.320 0.010 0.000 0.248 239 K C -0.872 175.748 176.600 0.034 0.000 0.955 239 K CA -1.091 55.220 56.287 0.040 0.000 0.816 239 K CB 2.400 34.905 32.500 0.009 0.000 1.250 239 K HN 0.565 nan 8.250 nan 0.000 0.434 240 L N 1.281 122.507 121.223 0.005 0.000 2.601 240 L HA -0.024 4.322 4.340 0.010 0.000 0.277 240 L C 1.126 177.998 176.870 0.004 0.000 1.219 240 L CA 1.851 56.683 54.840 -0.013 0.000 0.915 240 L CB -0.100 41.944 42.059 -0.024 0.000 1.160 240 L HN 1.054 nan 8.230 nan 0.000 0.494 241 G N 3.094 111.897 108.800 0.006 0.000 2.234 241 G HA2 -0.287 3.679 3.960 0.010 0.000 0.235 241 G HA3 -0.287 3.679 3.960 0.010 0.000 0.235 241 G C 0.393 175.336 174.900 0.070 0.000 0.997 241 G CA 0.090 45.208 45.100 0.029 0.000 0.623 241 G HN 0.506 nan 8.290 nan 0.000 0.514 242 M N 1.032 120.680 119.600 0.080 0.000 2.249 242 M HA 0.299 4.785 4.480 0.010 0.000 0.340 242 M C 0.688 177.090 176.300 0.171 0.000 1.166 242 M CA 0.861 56.234 55.300 0.122 0.000 1.115 242 M CB 0.475 33.158 32.600 0.139 0.000 1.606 242 M HN 0.104 nan 8.290 nan 0.000 0.448 243 K N 3.430 123.965 120.400 0.224 0.000 2.156 243 K HA 0.856 5.182 4.320 0.010 0.000 0.250 243 K C -0.846 175.940 176.600 0.310 0.000 0.955 243 K CA -0.694 55.796 56.287 0.339 0.000 0.855 243 K CB 1.771 34.605 32.500 0.556 0.000 1.101 243 K HN 0.616 nan 8.250 nan 0.000 0.434 244 L N -2.289 119.167 121.223 0.389 0.000 2.910 244 L HA 0.547 4.893 4.340 0.010 0.000 0.271 244 L C -1.360 175.750 176.870 0.399 0.000 1.056 244 L CA -1.200 53.822 54.840 0.302 0.000 1.006 244 L CB 1.354 43.629 42.059 0.360 0.000 1.589 244 L HN 0.450 nan 8.230 nan 0.000 0.365 245 E N -0.936 119.432 120.200 0.281 0.000 2.277 245 E HA 0.800 5.156 4.350 0.010 0.000 0.266 245 E C -0.884 175.834 176.600 0.197 0.000 0.901 245 E CA -0.853 55.745 56.400 0.330 0.000 0.782 245 E CB 2.408 32.374 29.700 0.444 0.000 1.228 245 E HN 0.968 nan 8.360 nan 0.000 0.424 246 G N 0.796 109.748 108.800 0.254 0.000 2.601 246 G HA2 0.407 4.373 3.960 0.010 0.000 0.291 246 G HA3 0.407 4.373 3.960 0.010 0.000 0.291 246 G C -0.908 174.143 174.900 0.251 0.000 1.456 246 G CA -0.986 44.217 45.100 0.172 0.000 0.804 246 G HN 0.597 nan 8.290 nan 0.000 0.499 247 I N -1.078 119.551 120.570 0.098 0.000 2.696 247 I HA 0.454 4.630 4.170 0.010 0.000 0.284 247 I C -0.464 175.671 176.117 0.029 0.000 1.129 247 I CA -0.469 60.820 61.300 -0.019 0.000 1.410 247 I CB 1.194 39.128 38.000 -0.110 0.000 1.399 247 I HN 0.274 nan 8.210 nan 0.000 0.579 248 D N 6.963 127.423 120.400 0.100 0.000 2.339 248 D HA 0.223 4.869 4.640 0.010 0.000 0.256 248 D C -1.747 174.496 176.300 -0.095 0.000 1.214 248 D CA -2.384 51.639 54.000 0.038 0.000 0.877 248 D CB 1.480 42.307 40.800 0.046 0.000 1.111 248 D HN 0.349 nan 8.370 nan 0.000 0.478 249 P HA -0.087 nan 4.420 nan 0.000 0.222 249 P C 0.671 177.906 177.300 -0.108 0.000 1.147 249 P CA 0.891 63.852 63.100 -0.231 0.000 0.790 249 P CB 0.323 31.773 31.700 -0.418 0.000 0.780 250 Q N -2.033 117.701 119.800 -0.112 0.000 2.319 250 Q HA 0.061 4.407 4.340 0.010 0.000 0.202 250 Q C 0.074 176.060 176.000 -0.023 0.000 0.896 250 Q CA 0.349 56.108 55.803 -0.074 0.000 0.942 250 Q CB -0.100 28.580 28.738 -0.097 0.000 1.083 250 Q HN 0.506 nan 8.270 nan 0.000 0.510 251 H N -0.190 118.835 119.070 -0.075 0.000 2.696 251 H HA 0.190 4.752 4.556 0.009 0.000 0.221 251 H C -2.104 173.228 175.328 0.007 0.000 1.399 251 H CA -1.452 54.575 56.048 -0.034 0.000 1.408 251 H CB 1.141 30.878 29.762 -0.040 0.000 1.853 251 H HN -0.096 nan 8.280 nan 0.000 0.546 252 P HA -0.102 nan 4.420 nan 0.000 0.234 252 P C 1.270 178.697 177.300 0.211 0.000 1.167 252 P CA 0.888 64.117 63.100 0.215 0.000 0.763 252 P CB 0.225 32.077 31.700 0.253 0.000 0.835 253 S N -2.874 112.908 115.700 0.136 0.000 2.527 253 S HA 0.114 4.590 4.470 0.010 0.000 0.222 253 S C 0.945 175.507 174.600 -0.063 0.000 0.985 253 S CA 0.240 58.478 58.200 0.063 0.000 0.921 253 S CB -0.540 62.711 63.200 0.086 0.000 0.772 253 S HN -0.076 nan 8.310 nan 0.000 0.529 254 M N 1.590 121.121 119.600 -0.115 0.000 2.472 254 M HA 0.477 4.962 4.480 0.010 0.000 0.331 254 M C -1.474 174.677 176.300 -0.248 0.000 1.170 254 M CA -0.664 54.526 55.300 -0.183 0.000 1.009 254 M CB 1.125 33.620 32.600 -0.175 0.000 1.672 254 M HN 0.134 nan 8.290 nan 0.000 0.453 255 Y N 1.484 121.813 120.300 0.048 0.000 2.393 255 Y HA 0.647 5.203 4.550 0.010 0.000 0.341 255 Y C -0.715 175.154 175.900 -0.052 0.000 0.988 255 Y CA -0.424 57.748 58.100 0.119 0.000 1.078 255 Y CB 1.578 40.120 38.460 0.136 0.000 1.203 255 Y HN 0.460 nan 8.280 nan 0.000 0.453 256 F N 2.133 122.181 119.950 0.164 0.000 2.620 256 F HA 0.529 5.065 4.527 0.016 0.000 0.320 256 F C -0.543 175.289 175.800 0.053 0.000 1.069 256 F CA -1.312 56.735 58.000 0.079 0.000 0.953 256 F CB 1.219 40.378 39.000 0.264 0.000 1.322 256 F HN 0.145 nan 8.300 nan 0.000 0.479 257 I N 3.687 124.338 120.570 0.135 0.000 2.471 257 I HA 0.234 4.410 4.170 0.010 0.000 0.286 257 I C -0.261 175.951 176.117 0.159 0.000 1.079 257 I CA 0.012 61.361 61.300 0.082 0.000 1.398 257 I CB -0.155 37.675 38.000 -0.283 0.000 1.403 257 I HN 0.334 nan 8.210 nan 0.000 0.530 258 L N 5.751 127.071 121.223 0.161 0.000 2.354 258 L HA 0.601 4.947 4.340 0.010 0.000 0.269 258 L C 0.030 176.972 176.870 0.120 0.000 1.005 258 L CA -0.533 54.328 54.840 0.035 0.000 0.819 258 L CB 2.325 44.312 42.059 -0.120 0.000 1.311 258 L HN 0.481 nan 8.230 nan 0.000 0.423 259 T N 0.640 115.240 114.554 0.076 0.000 2.863 259 T HA 0.369 4.725 4.350 0.010 0.000 0.285 259 T C -0.319 174.359 174.700 -0.038 0.000 1.009 259 T CA -0.481 61.675 62.100 0.092 0.000 0.989 259 T CB 2.243 71.204 68.868 0.154 0.000 1.004 259 T HN 0.193 nan 8.240 nan 0.000 0.455 260 V N 3.163 123.047 119.914 -0.051 0.000 2.421 260 V HA 0.271 4.397 4.120 0.010 0.000 0.271 260 V C 1.193 177.208 176.094 -0.132 0.000 1.031 260 V CA 0.209 62.425 62.300 -0.139 0.000 1.032 260 V CB 0.184 31.959 31.823 -0.080 0.000 1.009 260 V HN 1.150 nan 8.190 nan 0.000 0.477 261 A N 4.446 127.140 122.820 -0.210 0.000 2.169 261 A HA 0.305 4.630 4.320 0.010 0.000 0.210 261 A C 0.771 178.233 177.584 -0.203 0.000 1.168 261 A CA 0.317 52.238 52.037 -0.194 0.000 0.813 261 A CB 0.233 19.106 19.000 -0.211 0.000 0.861 261 A HN 0.769 nan 8.150 nan 0.000 0.481 262 E N -1.125 118.915 120.200 -0.268 0.000 2.380 262 E HA 0.498 4.854 4.350 0.010 0.000 0.281 262 E C -2.112 174.380 176.600 -0.179 0.000 0.999 262 E CA -0.494 55.783 56.400 -0.204 0.000 0.800 262 E CB 2.120 31.682 29.700 -0.230 0.000 1.228 262 E HN -0.035 nan 8.360 nan 0.000 0.436 263 V N 2.262 122.151 119.914 -0.042 0.000 2.604 263 V HA 0.561 4.687 4.120 0.010 0.000 0.305 263 V C -0.812 175.345 176.094 0.105 0.000 1.043 263 V CA -0.743 61.572 62.300 0.024 0.000 0.888 263 V CB 1.549 33.383 31.823 0.017 0.000 0.995 263 V HN 0.799 nan 8.190 nan 0.000 0.429 264 C N 4.629 124.041 119.300 0.187 0.000 2.679 264 C HA 0.702 5.168 4.460 0.010 0.000 0.354 264 C C 1.017 176.087 174.990 0.132 0.000 1.067 264 C CA 0.463 59.540 59.018 0.097 0.000 1.317 264 C CB -0.241 27.519 27.740 0.033 0.000 1.843 264 C HN 1.585 nan 8.230 nan 0.000 0.459 265 G N 4.578 113.412 108.800 0.056 0.000 2.622 265 G HA2 -0.365 3.601 3.960 0.010 0.000 0.307 265 G HA3 -0.365 3.601 3.960 0.010 0.000 0.307 265 G C 0.298 175.270 174.900 0.120 0.000 1.226 265 G CA 1.262 46.400 45.100 0.063 0.000 0.997 265 G HN 1.237 nan 8.290 nan 0.000 0.551 266 Y N 3.835 124.084 120.300 -0.084 0.000 2.495 266 Y HA 0.483 5.039 4.550 0.010 0.000 0.293 266 Y C 1.582 177.548 175.900 0.111 0.000 1.186 266 Y CA 0.295 58.364 58.100 -0.051 0.000 1.266 266 Y CB -0.036 38.292 38.460 -0.220 0.000 1.101 266 Y HN 0.391 nan 8.280 nan 0.000 0.517 267 R N 0.524 121.144 120.500 0.201 0.000 2.873 267 R HA 0.758 5.103 4.340 0.010 0.000 0.264 267 R C -1.440 174.984 176.300 0.207 0.000 1.026 267 R CA -1.083 55.174 56.100 0.262 0.000 1.002 267 R CB 1.981 32.575 30.300 0.490 0.000 1.174 267 R HN 0.129 nan 8.270 nan 0.000 0.488 268 L N -1.818 119.470 121.223 0.107 0.000 2.472 268 L HA 0.662 5.008 4.340 0.010 0.000 0.260 268 L C -0.790 175.759 176.870 -0.535 0.000 0.963 268 L CA -1.175 53.544 54.840 -0.202 0.000 0.829 268 L CB 2.201 44.033 42.059 -0.379 0.000 1.348 268 L HN 0.476 nan 8.230 nan 0.000 0.408 269 R N 2.340 122.224 120.500 -1.026 0.000 2.265 269 R HA 0.757 5.102 4.340 0.010 0.000 0.319 269 R C -1.501 174.319 176.300 -0.799 0.000 1.006 269 R CA -0.463 54.847 56.100 -1.315 0.000 0.880 269 R CB 1.092 30.377 30.300 -1.692 0.000 1.077 269 R HN 0.775 nan 8.270 nan 0.000 0.454 270 L N 3.602 124.303 121.223 -0.871 0.000 2.329 270 L HA 0.411 4.756 4.340 0.010 0.000 0.279 270 L C -0.518 176.019 176.870 -0.555 0.000 1.014 270 L CA -1.017 53.365 54.840 -0.763 0.000 0.814 270 L CB 1.715 43.101 42.059 -1.120 0.000 1.257 270 L HN 0.685 nan 8.230 nan 0.000 0.424 271 H N 1.883 120.727 119.070 -0.378 0.000 2.495 271 H HA 0.424 4.983 4.556 0.006 0.000 0.348 271 H C -1.206 174.080 175.328 -0.069 0.000 1.113 271 H CA -0.539 55.428 56.048 -0.135 0.000 1.195 271 H CB 1.148 30.878 29.762 -0.052 0.000 1.521 271 H HN 0.273 nan 8.280 nan 0.000 0.509 272 F N 3.508 123.167 119.950 -0.486 0.000 2.462 272 F HA 0.100 4.629 4.527 0.003 0.000 0.360 272 F C 0.343 176.007 175.800 -0.227 0.000 1.134 272 F CA -0.372 57.478 58.000 -0.250 0.000 1.148 272 F CB 0.040 38.883 39.000 -0.262 0.000 1.147 272 F HN 0.598 nan 8.300 nan 0.000 0.550 273 D N 2.469 122.994 120.400 0.208 0.000 2.586 273 D HA 0.255 4.901 4.640 0.010 0.000 0.234 273 D C 1.196 177.615 176.300 0.200 0.000 1.132 273 D CA 1.718 55.891 54.000 0.288 0.000 0.860 273 D CB 0.623 41.608 40.800 0.309 0.000 1.159 273 D HN 0.819 nan 8.370 nan 0.000 0.490 274 G N 1.111 110.020 108.800 0.181 0.000 2.253 274 G HA2 -0.302 3.664 3.960 0.010 0.000 0.251 274 G HA3 -0.302 3.664 3.960 0.010 0.000 0.251 274 G C 0.109 174.911 174.900 -0.164 0.000 0.998 274 G CA 0.114 45.197 45.100 -0.029 0.000 0.621 274 G HN 0.492 nan 8.290 nan 0.000 0.524 275 Y N 0.670 121.050 120.300 0.134 0.000 2.545 275 Y HA 0.701 5.255 4.550 0.006 0.000 0.324 275 Y C 1.167 177.177 175.900 0.183 0.000 1.220 275 Y CA -0.102 58.058 58.100 0.100 0.000 1.290 275 Y CB 1.177 39.615 38.460 -0.036 0.000 1.355 275 Y HN 0.159 nan 8.280 nan 0.000 0.516 276 S N 0.289 116.242 115.700 0.420 0.000 2.568 276 S HA -0.058 4.418 4.470 0.010 0.000 0.282 276 S C 1.149 175.940 174.600 0.319 0.000 1.338 276 S CA -0.300 58.078 58.200 0.296 0.000 1.045 276 S CB 0.555 63.841 63.200 0.143 0.000 0.873 276 S HN 0.823 nan 8.310 nan 0.000 0.516 277 E N 1.818 122.193 120.200 0.291 0.000 2.333 277 E HA -0.149 4.207 4.350 0.010 0.000 0.198 277 E C 1.991 178.673 176.600 0.137 0.000 1.007 277 E CA 1.402 57.965 56.400 0.272 0.000 0.845 277 E CB -0.347 29.446 29.700 0.155 0.000 0.766 277 E HN 0.893 nan 8.360 nan 0.000 0.507 278 C N -0.024 119.280 119.300 0.007 0.000 2.419 278 C HA -0.061 4.405 4.460 0.010 0.000 0.283 278 C C 2.066 176.983 174.990 -0.122 0.000 1.373 278 C CA 0.350 59.302 59.018 -0.110 0.000 1.781 278 C CB -1.173 26.428 27.740 -0.232 0.000 1.886 278 C HN 0.390 nan 8.230 nan 0.000 0.520 279 H N 0.423 119.546 119.070 0.087 0.000 2.539 279 H HA 0.190 4.757 4.556 0.019 0.000 0.267 279 H C -0.153 175.370 175.328 0.324 0.000 0.982 279 H CA 0.415 56.526 56.048 0.104 0.000 1.146 279 H CB -0.330 29.372 29.762 -0.101 0.000 1.382 279 H HN 0.536 nan 8.280 nan 0.000 0.577 280 D N 1.541 122.145 120.400 0.339 0.000 2.419 280 D HA 0.099 4.745 4.640 0.010 0.000 0.236 280 D C 0.370 176.825 176.300 0.259 0.000 1.165 280 D CA 0.612 54.744 54.000 0.219 0.000 0.882 280 D CB 0.406 41.242 40.800 0.060 0.000 1.201 280 D HN 0.220 nan 8.370 nan 0.000 0.443 281 F N -1.679 118.229 119.950 -0.069 0.000 2.645 281 F HA 0.665 5.195 4.527 0.006 0.000 0.310 281 F C -1.649 174.065 175.800 -0.144 0.000 1.102 281 F CA -1.480 56.511 58.000 -0.014 0.000 0.952 281 F CB 0.898 39.923 39.000 0.041 0.000 1.326 281 F HN 0.150 nan 8.300 nan 0.000 0.456 282 W N 2.563 123.904 121.300 0.069 0.000 2.520 282 W HA 0.713 5.363 4.660 -0.017 0.000 0.323 282 W C -0.665 175.877 176.519 0.038 0.000 1.062 282 W CA -0.748 56.581 57.345 -0.027 0.000 1.215 282 W CB 1.934 31.414 29.460 0.034 0.000 1.340 282 W HN 0.584 nan 8.180 nan 0.000 0.516 283 V N 0.412 120.415 119.914 0.147 0.000 3.102 283 V HA 0.600 4.726 4.120 0.010 0.000 0.312 283 V C -0.452 175.684 176.094 0.071 0.000 1.135 283 V CA -1.335 61.021 62.300 0.093 0.000 1.022 283 V CB 1.660 33.459 31.823 -0.039 0.000 1.056 283 V HN 0.533 nan 8.190 nan 0.000 0.436 284 N N 0.858 119.592 118.700 0.056 0.000 2.493 284 N HA 0.517 5.263 4.740 0.010 0.000 0.275 284 N C 1.068 176.433 175.510 -0.241 0.000 1.186 284 N CA 0.171 53.228 53.050 0.013 0.000 0.978 284 N CB 1.767 40.369 38.487 0.191 0.000 1.184 284 N HN 1.039 nan 8.380 nan 0.000 0.487 285 A N 1.010 123.488 122.820 -0.571 0.000 2.121 285 A HA -0.162 4.164 4.320 0.010 0.000 0.218 285 A C 1.153 178.557 177.584 -0.300 0.000 1.154 285 A CA 1.032 52.739 52.037 -0.551 0.000 0.679 285 A CB -0.526 18.048 19.000 -0.711 0.000 0.795 285 A HN 0.755 nan 8.150 nan 0.000 0.458 286 N N -0.227 118.360 118.700 -0.188 0.000 2.276 286 N HA 0.048 4.794 4.740 0.010 0.000 0.212 286 N C 0.152 175.664 175.510 0.003 0.000 1.127 286 N CA 0.507 53.581 53.050 0.038 0.000 0.834 286 N CB -0.594 38.036 38.487 0.237 0.000 1.014 286 N HN 0.119 nan 8.380 nan 0.000 0.491 287 S N 1.866 117.524 115.700 -0.071 0.000 2.552 287 S HA 0.095 4.571 4.470 0.010 0.000 0.289 287 S C -1.304 173.222 174.600 -0.123 0.000 1.304 287 S CA -0.854 57.292 58.200 -0.091 0.000 1.063 287 S CB 0.678 63.802 63.200 -0.127 0.000 0.848 287 S HN 0.239 nan 8.310 nan 0.000 0.499 288 P HA 0.151 nan 4.420 nan 0.000 0.249 288 P C -0.134 176.934 177.300 -0.387 0.000 1.229 288 P CA 0.329 63.305 63.100 -0.206 0.000 0.788 288 P CB 0.120 31.728 31.700 -0.154 0.000 1.072 289 D N 0.525 120.707 120.400 -0.363 0.000 2.342 289 D HA 0.154 4.800 4.640 0.010 0.000 0.221 289 D C 1.022 177.057 176.300 -0.441 0.000 1.101 289 D CA 0.213 53.969 54.000 -0.406 0.000 0.837 289 D CB 0.783 41.436 40.800 -0.245 0.000 0.938 289 D HN 0.384 nan 8.370 nan 0.000 0.508 290 I N -2.544 117.682 120.570 -0.574 0.000 2.828 290 I HA 0.507 4.683 4.170 0.010 0.000 0.302 290 I C -0.829 174.844 176.117 -0.740 0.000 1.101 290 I CA -0.792 60.254 61.300 -0.424 0.000 1.031 290 I CB 2.715 40.658 38.000 -0.096 0.000 1.231 290 I HN -0.252 nan 8.210 nan 0.000 0.427 291 H N 1.531 120.428 119.070 -0.288 0.000 3.016 291 H HA 0.497 5.059 4.556 0.011 0.000 0.362 291 H C -2.838 171.801 175.328 -1.148 0.000 1.233 291 H CA -1.522 54.023 56.048 -0.838 0.000 1.124 291 H CB 2.417 31.488 29.762 -1.152 0.000 1.850 291 H HN 0.428 nan 8.280 nan 0.000 0.549 292 P HA 0.163 nan 4.420 nan 0.000 0.277 292 P C -0.305 176.734 177.300 -0.436 0.000 1.240 292 P CA -0.438 62.065 63.100 -0.994 0.000 0.798 292 P CB 0.582 31.831 31.700 -0.750 0.000 0.979 293 A N 1.500 124.003 122.820 -0.527 0.000 2.584 293 A HA 0.347 4.673 4.320 0.010 0.000 0.239 293 A C 1.504 178.732 177.584 -0.592 0.000 1.043 293 A CA 1.091 52.573 52.037 -0.926 0.000 0.756 293 A CB -1.674 16.208 19.000 -1.863 0.000 0.963 293 A HN 0.917 nan 8.150 nan 0.000 0.511 294 G N 1.020 109.580 108.800 -0.400 0.000 2.194 294 G HA2 -0.329 3.637 3.960 0.010 0.000 0.236 294 G HA3 -0.329 3.637 3.960 0.010 0.000 0.236 294 G C 0.792 175.570 174.900 -0.202 0.000 0.987 294 G CA 0.949 45.893 45.100 -0.260 0.000 0.635 294 G HN 1.412 nan 8.290 nan 0.000 0.520 295 W N 1.702 122.826 121.300 -0.294 0.000 2.381 295 W HA 0.109 4.776 4.660 0.012 0.000 0.301 295 W C 2.354 178.756 176.519 -0.196 0.000 1.205 295 W CA 2.553 59.752 57.345 -0.242 0.000 1.285 295 W CB -0.446 28.857 29.460 -0.263 0.000 1.133 295 W HN 0.484 nan 8.180 nan 0.000 0.521 296 F N 0.433 120.416 119.950 0.055 0.000 2.216 296 F HA -0.060 4.472 4.527 0.009 0.000 0.300 296 F C 2.070 177.739 175.800 -0.219 0.000 1.085 296 F CA 1.866 59.730 58.000 -0.226 0.000 1.326 296 F CB -1.196 37.813 39.000 0.015 0.000 1.027 296 F HN 0.043 nan 8.300 nan 0.000 0.497 297 E N 1.085 120.998 120.200 -0.479 0.000 2.047 297 E HA -0.178 4.178 4.350 0.010 0.000 0.191 297 E C 2.041 178.520 176.600 -0.201 0.000 0.987 297 E CA 1.136 57.394 56.400 -0.238 0.000 0.799 297 E CB -0.045 29.481 29.700 -0.290 0.000 0.752 297 E HN 0.492 nan 8.360 nan 0.000 0.449 298 K N -0.493 119.747 120.400 -0.267 0.000 2.147 298 K HA -0.088 4.238 4.320 0.010 0.000 0.205 298 K C 1.954 178.390 176.600 -0.273 0.000 1.049 298 K CA 1.641 57.792 56.287 -0.227 0.000 0.936 298 K CB 0.051 32.434 32.500 -0.196 0.000 0.722 298 K HN 0.233 nan 8.250 nan 0.000 0.446 299 T N -3.752 110.539 114.554 -0.439 0.000 3.054 299 T HA 0.223 4.579 4.350 0.010 0.000 0.255 299 T C 1.135 175.600 174.700 -0.392 0.000 1.035 299 T CA 0.219 62.051 62.100 -0.446 0.000 0.941 299 T CB 0.796 69.191 68.868 -0.790 0.000 1.026 299 T HN 0.261 nan 8.240 nan 0.000 0.533 300 G N 1.299 109.918 108.800 -0.302 0.000 2.147 300 G HA2 -0.220 3.746 3.960 0.010 0.000 0.244 300 G HA3 -0.220 3.746 3.960 0.010 0.000 0.244 300 G C -0.232 174.477 174.900 -0.320 0.000 1.005 300 G CA 0.080 45.027 45.100 -0.254 0.000 0.713 300 G HN 0.763 nan 8.290 nan 0.000 0.515 301 H N -0.003 118.959 119.070 -0.180 0.000 2.488 301 H HA 0.623 5.186 4.556 0.011 0.000 0.347 301 H C 0.708 176.024 175.328 -0.020 0.000 1.174 301 H CA -0.077 55.905 56.048 -0.110 0.000 1.307 301 H CB 0.830 30.395 29.762 -0.327 0.000 1.517 301 H HN 0.214 nan 8.280 nan 0.000 0.554 302 K N 1.255 121.714 120.400 0.099 0.000 2.118 302 K HA 0.307 4.633 4.320 0.010 0.000 0.267 302 K C -0.925 175.500 176.600 -0.292 0.000 0.991 302 K CA -0.856 55.379 56.287 -0.087 0.000 0.916 302 K CB 1.508 33.985 32.500 -0.039 0.000 1.041 302 K HN 0.196 nan 8.250 nan 0.000 0.455 303 L N 2.339 123.164 121.223 -0.664 0.000 2.309 303 L HA 0.164 4.510 4.340 0.010 0.000 0.282 303 L C -0.790 175.731 176.870 -0.582 0.000 1.036 303 L CA -0.207 54.135 54.840 -0.829 0.000 0.806 303 L CB 1.445 42.660 42.059 -1.408 0.000 1.220 303 L HN 0.410 nan 8.230 nan 0.000 0.429 304 Q N 6.727 126.122 119.800 -0.676 0.000 2.377 304 Q HA 0.382 4.727 4.340 0.010 0.000 0.249 304 Q C -2.310 173.290 176.000 -0.666 0.000 1.005 304 Q CA -1.951 53.383 55.803 -0.781 0.000 0.912 304 Q CB 0.767 28.618 28.738 -1.478 0.000 1.223 304 Q HN 0.458 nan 8.270 nan 0.000 0.459 305 P HA 0.262 nan 4.420 nan 0.000 0.274 305 P C -2.480 174.752 177.300 -0.114 0.000 1.246 305 P CA -1.570 61.317 63.100 -0.355 0.000 0.795 305 P CB -0.141 31.458 31.700 -0.170 0.000 1.006 306 P HA 0.080 nan 4.420 nan 0.000 0.270 306 P C 0.025 177.353 177.300 0.047 0.000 1.223 306 P CA -0.004 63.085 63.100 -0.019 0.000 0.785 306 P CB 0.232 31.828 31.700 -0.174 0.000 0.923 307 K N 1.277 121.486 120.400 -0.320 0.000 2.484 307 K HA 0.165 4.491 4.320 0.010 0.000 0.280 307 K C 1.113 177.722 176.600 0.015 0.000 1.013 307 K CA 1.160 57.213 56.287 -0.389 0.000 1.029 307 K CB -0.765 31.242 32.500 -0.821 0.000 0.902 307 K HN 0.776 nan 8.250 nan 0.000 0.481 308 G N 2.817 111.639 108.800 0.037 0.000 2.175 308 G HA2 -0.265 3.701 3.960 0.010 0.000 0.244 308 G HA3 -0.265 3.701 3.960 0.010 0.000 0.244 308 G C -0.727 174.159 174.900 -0.022 0.000 0.982 308 G CA 0.044 45.151 45.100 0.012 0.000 0.641 308 G HN 0.571 nan 8.290 nan 0.000 0.527 309 Y N 1.161 121.468 120.300 0.013 0.000 2.360 309 Y HA 0.621 5.176 4.550 0.009 0.000 0.337 309 Y C 0.883 176.790 175.900 0.012 0.000 1.039 309 Y CA -0.770 57.350 58.100 0.032 0.000 1.109 309 Y CB 1.282 39.778 38.460 0.060 0.000 1.201 309 Y HN 0.017 nan 8.280 nan 0.000 0.458 310 K N 1.450 121.936 120.400 0.145 0.000 2.098 310 K HA 0.090 4.416 4.320 0.010 0.000 0.257 310 K C 0.975 177.640 176.600 0.109 0.000 0.999 310 K CA -0.530 55.811 56.287 0.089 0.000 0.924 310 K CB 1.176 33.707 32.500 0.052 0.000 1.028 310 K HN 0.797 nan 8.250 nan 0.000 0.466 311 E N 2.085 122.308 120.200 0.038 0.000 2.085 311 E HA -0.246 4.110 4.350 0.010 0.000 0.194 311 E C 0.981 177.629 176.600 0.079 0.000 0.994 311 E CA 1.742 58.145 56.400 0.005 0.000 0.801 311 E CB 0.222 29.889 29.700 -0.056 0.000 0.743 311 E HN 0.640 nan 8.360 nan 0.000 0.453 312 E N -0.260 119.986 120.200 0.077 0.000 2.502 312 E HA -0.082 4.274 4.350 0.010 0.000 0.194 312 E C 1.226 177.893 176.600 0.112 0.000 1.062 312 E CA 0.327 56.782 56.400 0.091 0.000 0.867 312 E CB 0.114 29.850 29.700 0.059 0.000 0.888 312 E HN 0.364 nan 8.360 nan 0.000 0.510 313 E N 0.315 120.604 120.200 0.147 0.000 2.478 313 E HA 0.036 4.391 4.350 0.010 0.000 0.194 313 E C -0.482 176.291 176.600 0.288 0.000 1.045 313 E CA -0.100 56.408 56.400 0.181 0.000 0.868 313 E CB 0.141 29.939 29.700 0.164 0.000 0.885 313 E HN 0.184 nan 8.360 nan 0.000 0.505 314 F N 1.184 121.200 119.950 0.109 0.000 2.410 314 F HA 0.301 4.834 4.527 0.010 0.000 0.349 314 F C -0.333 175.459 175.800 -0.014 0.000 1.117 314 F CA -0.423 57.560 58.000 -0.028 0.000 1.104 314 F CB 1.414 40.267 39.000 -0.244 0.000 1.122 314 F HN -0.339 nan 8.300 nan 0.000 0.483 315 S N 5.377 120.622 115.700 -0.759 0.000 2.575 315 S HA 0.203 4.678 4.470 0.010 0.000 0.278 315 S C 0.203 174.383 174.600 -0.699 0.000 1.139 315 S CA -0.752 57.166 58.200 -0.470 0.000 0.954 315 S CB 0.492 63.606 63.200 -0.143 0.000 1.054 315 S HN 0.872 nan 8.310 nan 0.000 0.483 316 W N 2.833 123.913 121.300 -0.367 0.000 2.318 316 W HA -0.194 4.471 4.660 0.008 0.000 0.313 316 W C 2.756 179.235 176.519 -0.067 0.000 1.221 316 W CA 1.895 59.147 57.345 -0.155 0.000 1.266 316 W CB -0.272 29.214 29.460 0.043 0.000 1.150 316 W HN 0.891 nan 8.180 nan 0.000 0.496 317 S N -0.598 115.211 115.700 0.182 0.000 2.368 317 S HA -0.300 4.176 4.470 0.010 0.000 0.225 317 S C 1.704 176.353 174.600 0.082 0.000 1.030 317 S CA 1.503 59.778 58.200 0.126 0.000 0.999 317 S CB -0.778 62.469 63.200 0.078 0.000 0.844 317 S HN 0.289 nan 8.310 nan 0.000 0.459 318 Q N 0.353 120.170 119.800 0.028 0.000 2.123 318 Q HA -0.035 4.311 4.340 0.010 0.000 0.199 318 Q C 1.843 177.873 176.000 0.050 0.000 0.966 318 Q CA 1.446 57.265 55.803 0.026 0.000 0.845 318 Q CB -0.829 27.916 28.738 0.012 0.000 0.907 318 Q HN 0.715 nan 8.270 nan 0.000 0.439 319 Y N 0.073 120.275 120.300 -0.164 0.000 2.200 319 Y HA -0.118 4.436 4.550 0.008 0.000 0.290 319 Y C 1.624 177.545 175.900 0.035 0.000 1.137 319 Y CA 1.561 59.576 58.100 -0.143 0.000 1.163 319 Y CB -0.122 38.060 38.460 -0.463 0.000 0.988 319 Y HN 0.135 nan 8.280 nan 0.000 0.518 320 L N -0.400 120.919 121.223 0.161 0.000 2.083 320 L HA -0.236 4.110 4.340 0.010 0.000 0.209 320 L C 2.611 179.492 176.870 0.019 0.000 1.083 320 L CA 1.361 56.270 54.840 0.115 0.000 0.752 320 L CB -0.537 41.652 42.059 0.217 0.000 0.899 320 L HN 0.138 nan 8.230 nan 0.000 0.433 321 R N -0.424 120.092 120.500 0.025 0.000 2.073 321 R HA -0.130 4.216 4.340 0.010 0.000 0.234 321 R C 2.515 178.802 176.300 -0.022 0.000 1.134 321 R CA 1.717 57.821 56.100 0.007 0.000 0.952 321 R CB -0.455 29.856 30.300 0.019 0.000 0.850 321 R HN 0.284 nan 8.270 nan 0.000 0.433 322 S N 0.039 115.714 115.700 -0.043 0.000 2.368 322 S HA -0.118 4.358 4.470 0.010 0.000 0.225 322 S C 1.961 176.503 174.600 -0.097 0.000 1.030 322 S CA 1.956 60.126 58.200 -0.050 0.000 0.999 322 S CB -0.198 62.995 63.200 -0.012 0.000 0.844 322 S HN 0.583 nan 8.310 nan 0.000 0.459 323 T N -1.190 113.246 114.554 -0.197 0.000 3.107 323 T HA 0.266 4.622 4.350 0.010 0.000 0.249 323 T C 0.463 175.114 174.700 -0.082 0.000 1.096 323 T CA -0.241 61.749 62.100 -0.184 0.000 1.012 323 T CB -0.244 68.417 68.868 -0.345 0.000 0.977 323 T HN 0.302 nan 8.240 nan 0.000 0.527 324 R N 0.408 120.876 120.500 -0.053 0.000 3.422 324 R HA -0.110 4.236 4.340 0.010 0.000 0.267 324 R C 0.068 176.368 176.300 0.001 0.000 1.074 324 R CA 0.315 56.406 56.100 -0.016 0.000 0.718 324 R CB -2.334 27.958 30.300 -0.012 0.000 1.157 324 R HN 0.714 nan 8.270 nan 0.000 0.440 325 A N 0.199 123.028 122.820 0.014 0.000 2.387 325 A HA 0.714 5.040 4.320 0.010 0.000 0.298 325 A C -0.526 177.104 177.584 0.076 0.000 1.165 325 A CA -0.673 51.393 52.037 0.048 0.000 0.814 325 A CB 1.477 20.520 19.000 0.070 0.000 1.357 325 A HN 0.177 nan 8.150 nan 0.000 0.443 326 Q N -0.276 119.575 119.800 0.085 0.000 2.377 326 Q HA 0.588 4.934 4.340 0.010 0.000 0.271 326 Q C -0.547 175.510 176.000 0.095 0.000 1.077 326 Q CA -0.809 55.040 55.803 0.077 0.000 0.820 326 Q CB 2.319 31.084 28.738 0.045 0.000 1.347 326 Q HN 0.921 nan 8.270 nan 0.000 0.444 327 A N 1.198 124.045 122.820 0.046 0.000 2.401 327 A HA 0.554 4.880 4.320 0.010 0.000 0.259 327 A C 0.076 177.665 177.584 0.008 0.000 1.103 327 A CA -0.114 51.908 52.037 -0.024 0.000 0.789 327 A CB 0.291 19.148 19.000 -0.238 0.000 1.035 327 A HN 0.756 nan 8.150 nan 0.000 0.491 328 A N 4.466 127.335 122.820 0.082 0.000 2.566 328 A HA 0.439 4.765 4.320 0.010 0.000 0.245 328 A C -2.136 175.485 177.584 0.061 0.000 1.056 328 A CA -0.570 51.524 52.037 0.096 0.000 0.757 328 A CB -0.801 18.394 19.000 0.326 0.000 0.979 328 A HN 0.636 nan 8.150 nan 0.000 0.508 329 P HA 0.078 nan 4.420 nan 0.000 0.267 329 P C 0.531 177.827 177.300 -0.007 0.000 1.200 329 P CA -0.122 62.941 63.100 -0.061 0.000 0.772 329 P CB 0.527 32.157 31.700 -0.116 0.000 0.855 330 K N 1.243 121.685 120.400 0.070 0.000 2.152 330 K HA -0.173 4.153 4.320 0.010 0.000 0.206 330 K C 1.544 178.248 176.600 0.175 0.000 1.048 330 K CA 1.184 57.552 56.287 0.135 0.000 0.933 330 K CB -0.395 32.147 32.500 0.069 0.000 0.721 330 K HN 0.707 nan 8.250 nan 0.000 0.447 331 H N 0.281 119.394 119.070 0.072 0.000 2.611 331 H HA 0.044 4.606 4.556 0.011 0.000 0.283 331 H C 0.997 176.297 175.328 -0.046 0.000 1.075 331 H CA 0.354 56.419 56.048 0.028 0.000 1.184 331 H CB -0.267 29.495 29.762 -0.001 0.000 1.294 331 H HN 0.192 nan 8.280 nan 0.000 0.619 332 L N -0.618 120.400 121.223 -0.341 0.000 2.701 332 L HA 0.248 4.594 4.340 0.010 0.000 0.238 332 L C -0.249 176.398 176.870 -0.371 0.000 1.106 332 L CA -0.105 54.399 54.840 -0.560 0.000 0.898 332 L CB 0.254 41.556 42.059 -1.261 0.000 1.188 332 L HN 0.015 nan 8.230 nan 0.000 0.508 333 F N -0.042 119.863 119.950 -0.075 0.000 2.415 333 F HA 0.172 4.704 4.527 0.009 0.000 0.348 333 F C 1.258 177.043 175.800 -0.025 0.000 1.119 333 F CA -0.695 57.288 58.000 -0.028 0.000 1.069 333 F CB 1.370 40.337 39.000 -0.056 0.000 1.124 333 F HN -0.279 nan 8.300 nan 0.000 0.472 334 V N -0.494 119.499 119.914 0.131 0.000 2.970 334 V HA -0.008 4.117 4.120 0.010 0.000 0.260 334 V C 0.611 176.755 176.094 0.083 0.000 1.100 334 V CA 1.071 63.428 62.300 0.095 0.000 1.122 334 V CB -0.226 31.641 31.823 0.073 0.000 0.721 334 V HN 0.584 nan 8.190 nan 0.000 0.483 335 S N 1.585 117.329 115.700 0.074 0.000 2.707 335 S HA 0.568 5.044 4.470 0.010 0.000 0.312 335 S C -0.087 174.583 174.600 0.117 0.000 1.116 335 S CA -0.379 57.863 58.200 0.071 0.000 1.078 335 S CB 0.936 64.139 63.200 0.006 0.000 0.997 335 S HN 0.794 nan 8.310 nan 0.000 0.477 336 Q N 2.696 122.543 119.800 0.080 0.000 2.063 336 Q HA 0.334 4.680 4.340 0.010 0.000 0.258 336 Q C -0.237 175.883 176.000 0.200 0.000 0.855 336 Q CA -0.523 55.336 55.803 0.094 0.000 1.057 336 Q CB -0.193 28.436 28.738 -0.183 0.000 1.267 336 Q HN 0.498 nan 8.270 nan 0.000 0.419 337 S N 0.533 116.435 115.700 0.337 0.000 3.698 337 S HA -0.207 4.268 4.470 0.010 0.000 0.338 337 S C 0.298 175.136 174.600 0.397 0.000 1.089 337 S CA 1.304 59.702 58.200 0.330 0.000 0.991 337 S CB -1.867 61.479 63.200 0.244 0.000 0.909 337 S HN 0.811 nan 8.310 nan 0.000 0.485 338 H N -0.698 118.460 119.070 0.147 0.000 2.729 338 H HA 0.235 4.798 4.556 0.011 0.000 0.263 338 H C 1.447 176.837 175.328 0.104 0.000 0.961 338 H CA 0.395 56.508 56.048 0.108 0.000 1.217 338 H CB 0.478 30.302 29.762 0.103 0.000 1.447 338 H HN 0.431 nan 8.280 nan 0.000 0.496 339 S N 2.556 118.399 115.700 0.239 0.000 2.593 339 S HA 0.118 4.594 4.470 0.010 0.000 0.269 339 S C -2.253 172.441 174.600 0.157 0.000 1.334 339 S CA -1.432 56.872 58.200 0.174 0.000 1.015 339 S CB 0.694 63.988 63.200 0.156 0.000 0.912 339 S HN 0.078 nan 8.310 nan 0.000 0.541 340 P HA 0.284 nan 4.420 nan 0.000 0.271 340 P C -2.573 174.815 177.300 0.146 0.000 1.216 340 P CA -1.302 61.874 63.100 0.128 0.000 0.771 340 P CB -0.257 31.511 31.700 0.114 0.000 0.864 341 P HA 0.151 nan 4.420 nan 0.000 0.271 341 P C -2.368 175.044 177.300 0.187 0.000 1.233 341 P CA -1.505 61.701 63.100 0.177 0.000 0.789 341 P CB -1.108 30.691 31.700 0.164 0.000 0.951 342 P HA 0.068 nan 4.420 nan 0.000 0.271 342 P C -0.131 177.320 177.300 0.252 0.000 1.226 342 P CA -0.170 63.071 63.100 0.234 0.000 0.765 342 P CB 0.265 32.135 31.700 0.284 0.000 0.835 343 L N 4.006 125.382 121.223 0.256 0.000 2.477 343 L HA 0.186 4.532 4.340 0.010 0.000 0.272 343 L C 1.679 178.651 176.870 0.170 0.000 1.157 343 L CA 1.664 56.673 54.840 0.282 0.000 0.889 343 L CB -0.822 41.459 42.059 0.370 0.000 1.158 343 L HN 0.897 nan 8.230 nan 0.000 0.473 344 G N 4.214 113.048 108.800 0.058 0.000 2.176 344 G HA2 -0.291 3.675 3.960 0.010 0.000 0.253 344 G HA3 -0.291 3.675 3.960 0.010 0.000 0.253 344 G C 0.114 174.645 174.900 -0.614 0.000 0.979 344 G CA -0.136 44.708 45.100 -0.428 0.000 0.641 344 G HN 0.429 nan 8.290 nan 0.000 0.530 345 F N 1.964 121.697 119.950 -0.363 0.000 2.361 345 F HA 0.633 5.167 4.527 0.011 0.000 0.364 345 F C 0.585 176.237 175.800 -0.247 0.000 1.117 345 F CA -0.416 57.300 58.000 -0.474 0.000 1.071 345 F CB 1.571 40.063 39.000 -0.847 0.000 1.188 345 F HN 0.059 nan 8.300 nan 0.000 0.464 346 Q N 1.956 121.701 119.800 -0.091 0.000 2.394 346 Q HA 0.486 4.832 4.340 0.010 0.000 0.273 346 Q C -0.842 175.149 176.000 -0.016 0.000 1.089 346 Q CA -1.320 54.472 55.803 -0.020 0.000 0.812 346 Q CB 3.236 31.956 28.738 -0.029 0.000 1.353 346 Q HN 0.304 nan 8.270 nan 0.000 0.438 347 V N 1.585 121.514 119.914 0.025 0.000 2.644 347 V HA 0.036 4.162 4.120 0.010 0.000 0.305 347 V C 1.308 177.404 176.094 0.003 0.000 1.053 347 V CA 2.237 64.552 62.300 0.025 0.000 1.186 347 V CB 0.106 31.952 31.823 0.037 0.000 0.895 347 V HN 1.169 nan 8.190 nan 0.000 0.490 348 G N 3.851 112.655 108.800 0.007 0.000 2.232 348 G HA2 -0.224 3.742 3.960 0.010 0.000 0.226 348 G HA3 -0.224 3.742 3.960 0.010 0.000 0.226 348 G C 0.173 175.072 174.900 -0.001 0.000 0.996 348 G CA 0.102 45.206 45.100 0.007 0.000 0.626 348 G HN 0.545 nan 8.290 nan 0.000 0.509 349 M N 0.839 120.418 119.600 -0.035 0.000 2.240 349 M HA 0.414 4.900 4.480 0.010 0.000 0.333 349 M C 0.643 176.932 176.300 -0.017 0.000 1.110 349 M CA 0.556 55.816 55.300 -0.067 0.000 1.173 349 M CB 0.659 33.158 32.600 -0.169 0.000 1.458 349 M HN 0.053 nan 8.290 nan 0.000 0.458 350 K N 2.551 122.945 120.400 -0.010 0.000 2.281 350 K HA 0.876 5.202 4.320 0.010 0.000 0.242 350 K C -1.013 175.584 176.600 -0.005 0.000 0.971 350 K CA -0.770 55.569 56.287 0.086 0.000 0.834 350 K CB 2.216 34.868 32.500 0.253 0.000 1.181 350 K HN 0.675 nan 8.250 nan 0.000 0.435 351 L N -2.427 118.871 121.223 0.126 0.000 2.933 351 L HA 0.539 4.885 4.340 0.010 0.000 0.271 351 L C -1.414 175.637 176.870 0.302 0.000 1.071 351 L CA -1.146 53.776 54.840 0.137 0.000 0.938 351 L CB 1.784 44.003 42.059 0.266 0.000 1.534 351 L HN 0.463 nan 8.230 nan 0.000 0.396 352 E N 0.476 120.840 120.200 0.273 0.000 2.179 352 E HA 0.773 5.129 4.350 0.010 0.000 0.275 352 E C -0.977 175.768 176.600 0.241 0.000 0.945 352 E CA -0.875 55.728 56.400 0.338 0.000 0.792 352 E CB 2.211 32.145 29.700 0.389 0.000 1.125 352 E HN 0.797 nan 8.360 nan 0.000 0.397 353 A N 2.214 125.195 122.820 0.268 0.000 2.515 353 A HA 0.463 4.789 4.320 0.010 0.000 0.298 353 A C -0.754 177.080 177.584 0.416 0.000 1.059 353 A CA -0.684 51.524 52.037 0.285 0.000 0.698 353 A CB 1.316 20.403 19.000 0.145 0.000 1.289 353 A HN 0.384 nan 8.150 nan 0.000 0.404 354 V N 2.116 122.252 119.914 0.370 0.000 2.572 354 V HA 0.095 4.221 4.120 0.010 0.000 0.291 354 V C 0.297 176.561 176.094 0.283 0.000 1.039 354 V CA 0.075 62.537 62.300 0.270 0.000 1.055 354 V CB 1.087 33.076 31.823 0.278 0.000 0.969 354 V HN 0.879 nan 8.190 nan 0.000 0.482 355 D N 3.906 124.280 120.400 -0.044 0.000 2.344 355 D HA 0.102 4.748 4.640 0.010 0.000 0.253 355 D C 1.101 177.288 176.300 -0.188 0.000 1.255 355 D CA -0.197 53.626 54.000 -0.297 0.000 0.894 355 D CB 0.734 41.137 40.800 -0.662 0.000 1.067 355 D HN 0.363 nan 8.370 nan 0.000 0.492 356 R N 3.038 123.433 120.500 -0.176 0.000 2.193 356 R HA 0.037 4.383 4.340 0.010 0.000 0.229 356 R C 1.832 177.997 176.300 -0.226 0.000 1.110 356 R CA 1.278 57.154 56.100 -0.373 0.000 0.988 356 R CB -0.052 29.877 30.300 -0.619 0.000 0.871 356 R HN 0.547 nan 8.270 nan 0.000 0.458 357 M N -1.079 118.440 119.600 -0.135 0.000 2.514 357 M HA 0.056 4.542 4.480 0.010 0.000 0.258 357 M C -0.380 175.859 176.300 -0.102 0.000 1.119 357 M CA 0.958 56.208 55.300 -0.084 0.000 1.111 357 M CB 0.401 33.005 32.600 0.007 0.000 1.390 357 M HN -0.018 nan 8.290 nan 0.000 0.475 358 N N -0.340 118.265 118.700 -0.159 0.000 2.711 358 N HA 0.144 4.890 4.740 0.010 0.000 0.263 358 N C -2.312 173.106 175.510 -0.152 0.000 1.667 358 N CA -0.828 52.125 53.050 -0.161 0.000 0.785 358 N CB 0.756 39.110 38.487 -0.223 0.000 1.231 358 N HN -0.052 nan 8.380 nan 0.000 0.503 359 P HA -0.101 nan 4.420 nan 0.000 0.239 359 P C 0.945 178.226 177.300 -0.033 0.000 1.184 359 P CA 0.803 63.856 63.100 -0.078 0.000 0.760 359 P CB 0.217 31.871 31.700 -0.077 0.000 0.884 360 S N -1.088 114.583 115.700 -0.050 0.000 2.522 360 S HA 0.019 4.494 4.470 0.010 0.000 0.227 360 S C 0.806 175.395 174.600 -0.017 0.000 0.986 360 S CA 0.008 58.193 58.200 -0.025 0.000 0.929 360 S CB -0.856 62.322 63.200 -0.036 0.000 0.769 360 S HN 0.078 nan 8.310 nan 0.000 0.529 361 L N 2.168 123.357 121.223 -0.057 0.000 2.307 361 L HA 0.615 4.961 4.340 0.010 0.000 0.284 361 L C -0.933 175.930 176.870 -0.012 0.000 1.023 361 L CA -0.904 53.892 54.840 -0.073 0.000 0.810 361 L CB 1.870 43.811 42.059 -0.196 0.000 1.231 361 L HN -0.020 nan 8.230 nan 0.000 0.423 362 V N 2.033 121.984 119.914 0.061 0.000 2.495 362 V HA 0.519 4.645 4.120 0.010 0.000 0.298 362 V C -0.266 175.901 176.094 0.122 0.000 1.031 362 V CA -0.403 61.991 62.300 0.156 0.000 0.871 362 V CB 1.736 33.726 31.823 0.278 0.000 0.988 362 V HN 0.903 nan 8.190 nan 0.000 0.432 363 C N 3.170 122.578 119.300 0.179 0.000 2.994 363 C HA 0.605 5.071 4.460 0.010 0.000 0.304 363 C C 0.045 175.147 174.990 0.188 0.000 1.273 363 C CA -1.025 58.065 59.018 0.120 0.000 1.537 363 C CB 1.833 29.626 27.740 0.088 0.000 2.001 363 C HN 0.585 nan 8.230 nan 0.000 0.471 364 V N 2.304 122.217 119.914 -0.002 0.000 2.529 364 V HA 0.485 4.611 4.120 0.010 0.000 0.292 364 V C 0.613 176.782 176.094 0.125 0.000 1.028 364 V CA 0.814 63.098 62.300 -0.027 0.000 1.074 364 V CB 0.299 31.764 31.823 -0.597 0.000 0.958 364 V HN 1.136 nan 8.190 nan 0.000 0.481 365 A N 4.552 127.497 122.820 0.208 0.000 2.566 365 A HA 0.916 5.242 4.320 0.010 0.000 0.292 365 A C -0.566 177.090 177.584 0.119 0.000 1.112 365 A CA -0.581 51.448 52.037 -0.013 0.000 0.707 365 A CB 2.145 20.947 19.000 -0.329 0.000 1.302 365 A HN 0.661 nan 8.150 nan 0.000 0.409 366 S N -0.816 114.902 115.700 0.031 0.000 2.570 366 S HA 0.602 5.078 4.470 0.010 0.000 0.286 366 S C -0.798 173.819 174.600 0.029 0.000 1.099 366 S CA -0.535 57.719 58.200 0.090 0.000 0.913 366 S CB 1.781 65.077 63.200 0.160 0.000 1.085 366 S HN 0.778 nan 8.310 nan 0.000 0.480 367 V N 2.749 122.681 119.914 0.030 0.000 2.455 367 V HA 0.293 4.419 4.120 0.010 0.000 0.273 367 V C 1.215 177.324 176.094 0.025 0.000 1.045 367 V CA 0.130 62.447 62.300 0.029 0.000 0.976 367 V CB 0.609 32.433 31.823 0.003 0.000 0.993 367 V HN 1.172 nan 8.190 nan 0.000 0.475 368 T N -0.848 113.703 114.554 -0.004 0.000 3.003 368 T HA 0.266 4.622 4.350 0.010 0.000 0.261 368 T C 0.065 174.778 174.700 0.021 0.000 1.003 368 T CA -0.133 61.958 62.100 -0.015 0.000 0.917 368 T CB 0.411 69.228 68.868 -0.084 0.000 1.084 368 T HN 0.561 nan 8.240 nan 0.000 0.522 369 D N -0.008 120.415 120.400 0.038 0.000 2.654 369 D HA 0.524 5.170 4.640 0.010 0.000 0.231 369 D C -1.840 174.639 176.300 0.297 0.000 1.239 369 D CA -0.410 53.713 54.000 0.205 0.000 0.790 369 D CB 2.607 43.564 40.800 0.263 0.000 1.480 369 D HN 0.005 nan 8.370 nan 0.000 0.442 370 V N 1.788 121.967 119.914 0.442 0.000 2.623 370 V HA 0.582 4.708 4.120 0.010 0.000 0.304 370 V C -0.645 175.765 176.094 0.526 0.000 1.054 370 V CA -0.674 61.914 62.300 0.480 0.000 0.882 370 V CB 1.983 33.997 31.823 0.319 0.000 1.002 370 V HN 0.433 nan 8.190 nan 0.000 0.424 371 V N 4.068 124.309 119.914 0.546 0.000 2.569 371 V HA 0.488 4.614 4.120 0.010 0.000 0.301 371 V C 0.163 176.430 176.094 0.288 0.000 1.044 371 V CA -0.387 62.163 62.300 0.416 0.000 0.874 371 V CB 1.438 33.478 31.823 0.363 0.000 1.002 371 V HN 1.020 nan 8.190 nan 0.000 0.424 372 D N 3.219 123.777 120.400 0.265 0.000 3.771 372 D HA -0.272 4.374 4.640 0.010 0.000 0.145 372 D C 1.622 178.038 176.300 0.194 0.000 0.892 372 D CA 2.194 56.319 54.000 0.209 0.000 1.080 372 D CB -0.777 40.128 40.800 0.176 0.000 0.498 372 D HN 0.863 nan 8.370 nan 0.000 0.499 373 S N 1.031 116.824 115.700 0.154 0.000 2.575 373 S HA 0.221 4.697 4.470 0.010 0.000 0.215 373 S C 0.805 175.491 174.600 0.144 0.000 0.966 373 S CA 0.158 58.444 58.200 0.144 0.000 0.911 373 S CB 0.532 63.796 63.200 0.107 0.000 0.780 373 S HN 0.316 nan 8.310 nan 0.000 0.514 374 R N 0.156 120.762 120.500 0.177 0.000 2.919 374 R HA 0.738 5.084 4.340 0.010 0.000 0.260 374 R C -1.223 175.302 176.300 0.374 0.000 1.067 374 R CA -0.916 55.268 56.100 0.140 0.000 1.003 374 R CB 1.299 31.674 30.300 0.125 0.000 1.192 374 R HN 0.412 nan 8.270 nan 0.000 0.488 375 F N -1.066 119.044 119.950 0.266 0.000 2.643 375 F HA 0.584 5.118 4.527 0.011 0.000 0.314 375 F C -1.452 174.265 175.800 -0.138 0.000 1.096 375 F CA -1.536 56.551 58.000 0.146 0.000 0.953 375 F CB 0.904 39.886 39.000 -0.029 0.000 1.345 375 F HN 0.189 nan 8.300 nan 0.000 0.468 376 L N 2.806 123.815 121.223 -0.357 0.000 2.272 376 L HA 0.694 5.040 4.340 0.010 0.000 0.289 376 L C -1.019 175.641 176.870 -0.350 0.000 1.032 376 L CA -0.674 53.669 54.840 -0.829 0.000 0.810 376 L CB 1.409 42.749 42.059 -1.198 0.000 1.205 376 L HN 0.611 nan 8.230 nan 0.000 0.422 377 V N 5.085 124.725 119.914 -0.457 0.000 2.432 377 V HA 0.339 4.464 4.120 0.010 0.000 0.275 377 V C -0.664 175.114 176.094 -0.526 0.000 1.043 377 V CA -0.523 61.487 62.300 -0.483 0.000 0.925 377 V CB 1.015 32.359 31.823 -0.798 0.000 0.985 377 V HN 0.848 nan 8.190 nan 0.000 0.466 378 H N 4.239 123.004 119.070 -0.508 0.000 2.600 378 H HA 0.566 5.128 4.556 0.009 0.000 0.357 378 H C -1.373 173.713 175.328 -0.404 0.000 1.106 378 H CA -0.997 54.845 56.048 -0.344 0.000 1.193 378 H CB 1.326 31.010 29.762 -0.131 0.000 1.594 378 H HN 0.448 nan 8.280 nan 0.000 0.526 379 F N 3.167 122.728 119.950 -0.648 0.000 2.390 379 F HA 0.183 4.715 4.527 0.009 0.000 0.361 379 F C 0.214 175.812 175.800 -0.336 0.000 1.124 379 F CA -0.742 57.041 58.000 -0.360 0.000 1.149 379 F CB 0.495 39.303 39.000 -0.319 0.000 1.160 379 F HN 0.541 nan 8.300 nan 0.000 0.501 380 D N 2.773 123.189 120.400 0.026 0.000 2.531 380 D HA -0.071 4.575 4.640 0.010 0.000 0.239 380 D C 0.922 177.320 176.300 0.164 0.000 1.144 380 D CA 1.029 55.116 54.000 0.146 0.000 0.869 380 D CB 0.143 41.077 40.800 0.223 0.000 1.160 380 D HN 0.567 nan 8.370 nan 0.000 0.484 381 N N 0.383 119.182 118.700 0.164 0.000 2.828 381 N HA -0.204 4.542 4.740 0.010 0.000 0.248 381 N C -1.282 174.169 175.510 -0.099 0.000 1.044 381 N CA 0.747 53.811 53.050 0.023 0.000 0.851 381 N CB -0.893 37.538 38.487 -0.093 0.000 1.136 381 N HN 0.485 nan 8.380 nan 0.000 0.572 382 W N 0.331 121.661 121.300 0.050 0.000 2.671 382 W HA 0.441 5.107 4.660 0.010 0.000 0.360 382 W C 0.682 177.321 176.519 0.199 0.000 1.128 382 W CA -0.670 56.721 57.345 0.076 0.000 1.184 382 W CB 0.336 29.785 29.460 -0.018 0.000 1.415 382 W HN -0.049 nan 8.180 nan 0.000 0.604 383 D N 0.665 121.387 120.400 0.537 0.000 2.449 383 D HA -0.078 4.568 4.640 0.010 0.000 0.236 383 D C 0.841 177.351 176.300 0.351 0.000 1.149 383 D CA 0.722 54.937 54.000 0.359 0.000 0.878 383 D CB 0.791 41.732 40.800 0.236 0.000 1.198 383 D HN 0.251 nan 8.370 nan 0.000 0.446 384 D N 0.617 121.144 120.400 0.212 0.000 2.350 384 D HA -0.097 4.549 4.640 0.010 0.000 0.216 384 D C 1.701 177.964 176.300 -0.062 0.000 0.968 384 D CA 0.911 55.013 54.000 0.171 0.000 0.894 384 D CB -0.230 40.656 40.800 0.143 0.000 0.909 384 D HN 0.545 nan 8.370 nan 0.000 0.520 385 T N -2.759 111.620 114.554 -0.291 0.000 3.163 385 T HA -0.116 4.240 4.350 0.010 0.000 0.260 385 T C 1.501 176.025 174.700 -0.294 0.000 1.156 385 T CA 0.416 62.286 62.100 -0.384 0.000 1.072 385 T CB -0.541 68.033 68.868 -0.490 0.000 0.937 385 T HN 0.230 nan 8.240 nan 0.000 0.528 386 Y N 1.181 121.490 120.300 0.014 0.000 2.490 386 Y HA 0.260 4.817 4.550 0.012 0.000 0.281 386 Y C 0.673 176.714 175.900 0.235 0.000 1.174 386 Y CA -0.952 57.185 58.100 0.061 0.000 1.295 386 Y CB -0.044 38.386 38.460 -0.050 0.000 1.062 386 Y HN 0.220 nan 8.280 nan 0.000 0.522 387 D N 0.242 120.800 120.400 0.264 0.000 2.382 387 D HA 0.111 4.757 4.640 0.010 0.000 0.240 387 D C -0.573 175.800 176.300 0.122 0.000 1.146 387 D CA 0.485 54.550 54.000 0.108 0.000 0.897 387 D CB 0.490 41.300 40.800 0.016 0.000 1.197 387 D HN 0.224 nan 8.370 nan 0.000 0.432 388 Y N -2.444 117.816 120.300 -0.066 0.000 2.581 388 Y HA 0.556 5.112 4.550 0.010 0.000 0.337 388 Y C -1.429 174.343 175.900 -0.214 0.000 1.108 388 Y CA -1.667 56.385 58.100 -0.081 0.000 1.033 388 Y CB 0.312 38.766 38.460 -0.010 0.000 1.318 388 Y HN 0.262 nan 8.280 nan 0.000 0.459 389 W N 1.300 122.660 121.300 0.101 0.000 2.251 389 W HA 0.619 5.285 4.660 0.009 0.000 0.329 389 W C -0.296 176.174 176.519 -0.081 0.000 1.234 389 W CA 0.049 57.365 57.345 -0.048 0.000 1.228 389 W CB 1.491 30.922 29.460 -0.047 0.000 1.135 389 W HN 0.816 nan 8.180 nan 0.000 0.576 390 C N 2.923 122.138 119.300 -0.142 0.000 3.239 390 C HA 0.428 4.894 4.460 0.010 0.000 0.317 390 C C -0.859 173.644 174.990 -0.812 0.000 1.310 390 C CA -0.554 58.180 59.018 -0.473 0.000 1.371 390 C CB 1.289 28.473 27.740 -0.927 0.000 1.714 390 C HN 0.748 nan 8.230 nan 0.000 0.473 391 D N 1.639 121.719 120.400 -0.533 0.000 2.493 391 D HA 0.428 5.074 4.640 0.010 0.000 0.239 391 D C -2.422 173.760 176.300 -0.197 0.000 1.049 391 D CA -1.139 52.639 54.000 -0.370 0.000 1.008 391 D CB 1.544 42.271 40.800 -0.122 0.000 1.398 391 D HN 0.143 nan 8.370 nan 0.000 0.513 392 P HA -0.073 nan 4.420 nan 0.000 0.223 392 P C 1.128 178.465 177.300 0.060 0.000 1.144 392 P CA 1.361 64.437 63.100 -0.039 0.000 0.783 392 P CB 0.077 31.836 31.700 0.098 0.000 0.771 393 S N -3.002 112.715 115.700 0.029 0.000 2.575 393 S HA 0.112 4.588 4.470 0.010 0.000 0.215 393 S C 0.946 175.524 174.600 -0.037 0.000 0.966 393 S CA -0.391 57.826 58.200 0.029 0.000 0.911 393 S CB -0.802 62.416 63.200 0.030 0.000 0.780 393 S HN -0.018 nan 8.310 nan 0.000 0.514 394 S N 3.697 119.369 115.700 -0.045 0.000 2.546 394 S HA 0.190 4.666 4.470 0.010 0.000 0.290 394 S C -1.260 173.201 174.600 -0.232 0.000 1.290 394 S CA -1.038 57.105 58.200 -0.095 0.000 1.069 394 S CB 0.722 63.928 63.200 0.011 0.000 0.846 394 S HN 0.314 nan 8.310 nan 0.000 0.495 395 P HA 0.020 nan 4.420 nan 0.000 0.242 395 P C 0.029 176.887 177.300 -0.737 0.000 1.197 395 P CA 0.760 63.438 63.100 -0.703 0.000 0.765 395 P CB -0.167 30.830 31.700 -1.171 0.000 0.936 396 Y N 0.484 120.652 120.300 -0.220 0.000 2.457 396 Y HA 0.246 4.803 4.550 0.011 0.000 0.263 396 Y C 1.559 177.332 175.900 -0.212 0.000 1.164 396 Y CA -0.581 57.422 58.100 -0.163 0.000 1.274 396 Y CB 0.098 38.527 38.460 -0.052 0.000 1.097 396 Y HN -0.051 nan 8.280 nan 0.000 0.523 397 I N -2.881 117.522 120.570 -0.277 0.000 2.740 397 I HA 0.616 4.792 4.170 0.010 0.000 0.303 397 I C -0.831 174.894 176.117 -0.653 0.000 1.044 397 I CA -0.889 60.299 61.300 -0.187 0.000 1.064 397 I CB 2.298 40.450 38.000 0.254 0.000 1.249 397 I HN -0.159 nan 8.210 nan 0.000 0.433 398 H N 1.597 120.582 119.070 -0.140 0.000 3.012 398 H HA 0.473 5.035 4.556 0.010 0.000 0.367 398 H C -2.816 172.064 175.328 -0.747 0.000 1.211 398 H CA -1.594 54.067 56.048 -0.644 0.000 1.139 398 H CB 2.245 31.460 29.762 -0.911 0.000 1.838 398 H HN 0.419 nan 8.280 nan 0.000 0.550 399 P HA -0.002 nan 4.420 nan 0.000 0.272 399 P C 0.229 177.399 177.300 -0.217 0.000 1.223 399 P CA -0.404 62.328 63.100 -0.614 0.000 0.784 399 P CB 0.761 32.136 31.700 -0.542 0.000 0.923 400 V N 1.977 121.709 119.914 -0.303 0.000 2.625 400 V HA 0.127 4.253 4.120 0.010 0.000 0.305 400 V C 1.834 177.756 176.094 -0.287 0.000 1.055 400 V CA 2.369 64.330 62.300 -0.566 0.000 1.209 400 V CB -0.791 30.445 31.823 -0.979 0.000 0.877 400 V HN 1.090 nan 8.190 nan 0.000 0.489 401 G N 4.245 112.994 108.800 -0.085 0.000 2.194 401 G HA2 -0.331 3.635 3.960 0.010 0.000 0.236 401 G HA3 -0.331 3.635 3.960 0.010 0.000 0.236 401 G C 0.530 175.504 174.900 0.124 0.000 0.987 401 G CA 0.632 45.774 45.100 0.070 0.000 0.635 401 G HN 0.931 nan 8.290 nan 0.000 0.520 402 W N 0.611 121.885 121.300 -0.043 0.000 2.358 402 W HA -0.048 4.619 4.660 0.010 0.000 0.303 402 W C 2.522 179.003 176.519 -0.063 0.000 1.208 402 W CA 2.548 59.839 57.345 -0.090 0.000 1.274 402 W CB -0.580 28.789 29.460 -0.152 0.000 1.138 402 W HN 0.325 nan 8.180 nan 0.000 0.515 403 C N -0.137 119.301 119.300 0.230 0.000 2.413 403 C HA -0.228 4.238 4.460 0.010 0.000 0.276 403 C C 2.705 177.632 174.990 -0.105 0.000 1.248 403 C CA 1.726 60.764 59.018 0.033 0.000 1.742 403 C CB -1.390 26.479 27.740 0.214 0.000 2.017 403 C HN 0.525 nan 8.230 nan 0.000 0.481 404 Q N 0.512 120.311 119.800 -0.002 0.000 2.124 404 Q HA -0.179 4.166 4.340 0.010 0.000 0.202 404 Q C 2.114 178.049 176.000 -0.108 0.000 0.977 404 Q CA 1.464 57.254 55.803 -0.022 0.000 0.850 404 Q CB -0.016 28.752 28.738 0.050 0.000 0.901 404 Q HN 0.624 nan 8.270 nan 0.000 0.429 405 K N -0.431 119.870 120.400 -0.165 0.000 2.211 405 K HA -0.086 4.240 4.320 0.010 0.000 0.203 405 K C 1.817 178.228 176.600 -0.315 0.000 1.050 405 K CA 0.755 56.916 56.287 -0.210 0.000 0.945 405 K CB 0.220 32.601 32.500 -0.198 0.000 0.732 405 K HN 0.194 nan 8.250 nan 0.000 0.451 406 Q N -0.691 118.818 119.800 -0.484 0.000 2.356 406 Q HA 0.060 4.406 4.340 0.010 0.000 0.205 406 Q C 0.749 176.545 176.000 -0.340 0.000 0.901 406 Q CA 0.551 56.018 55.803 -0.560 0.000 0.938 406 Q CB 1.339 29.407 28.738 -1.117 0.000 1.081 406 Q HN 0.496 nan 8.270 nan 0.000 0.517 407 G N 2.380 111.037 108.800 -0.239 0.000 2.179 407 G HA2 -0.305 3.661 3.960 0.010 0.000 0.257 407 G HA3 -0.305 3.661 3.960 0.010 0.000 0.257 407 G C 0.087 174.911 174.900 -0.127 0.000 1.010 407 G CA 0.907 45.919 45.100 -0.147 0.000 0.736 407 G HN 0.226 nan 8.290 nan 0.000 0.513 408 K N 1.064 121.371 120.400 -0.155 0.000 2.138 408 K HA 0.658 4.984 4.320 0.010 0.000 0.263 408 K C -2.048 174.541 176.600 -0.018 0.000 0.965 408 K CA -2.296 53.941 56.287 -0.083 0.000 0.868 408 K CB 1.583 34.025 32.500 -0.097 0.000 1.083 408 K HN 0.024 nan 8.250 nan 0.000 0.443 409 P HA 0.064 nan 4.420 nan 0.000 0.271 409 P C -1.183 176.136 177.300 0.033 0.000 1.216 409 P CA -0.486 62.621 63.100 0.011 0.000 0.771 409 P CB 0.740 32.439 31.700 -0.001 0.000 0.864 410 L N 3.424 124.661 121.223 0.023 0.000 2.282 410 L HA 0.373 4.719 4.340 0.010 0.000 0.288 410 L C -0.140 176.671 176.870 -0.098 0.000 1.033 410 L CA 0.087 54.933 54.840 0.009 0.000 0.807 410 L CB 1.081 43.163 42.059 0.039 0.000 1.209 410 L HN 0.249 nan 8.230 nan 0.000 0.423 411 T N 7.734 122.221 114.554 -0.111 0.000 2.737 411 T HA 0.350 4.706 4.350 0.010 0.000 0.296 411 T C -2.361 172.152 174.700 -0.311 0.000 0.922 411 T CA -0.728 61.278 62.100 -0.158 0.000 1.079 411 T CB 0.460 69.255 68.868 -0.122 0.000 0.892 411 T HN 0.515 nan 8.240 nan 0.000 0.514 412 P HA 0.335 nan 4.420 nan 0.000 0.277 412 P C -2.775 174.256 177.300 -0.449 0.000 1.271 412 P CA -2.005 60.581 63.100 -0.857 0.000 0.795 412 P CB -0.446 30.750 31.700 -0.839 0.000 1.101 413 P HA 0.042 nan 4.420 nan 0.000 0.267 413 P C 0.052 177.235 177.300 -0.195 0.000 1.200 413 P CA 0.248 63.225 63.100 -0.205 0.000 0.772 413 P CB 0.076 31.660 31.700 -0.193 0.000 0.855 414 Q N 2.345 121.841 119.800 -0.508 0.000 2.283 414 Q HA -0.109 4.237 4.340 0.010 0.000 0.301 414 Q C -0.051 175.713 176.000 -0.393 0.000 1.063 414 Q CA 0.606 55.896 55.803 -0.855 0.000 0.952 414 Q CB -0.268 27.436 28.738 -1.724 0.000 1.166 414 Q HN 0.447 nan 8.270 nan 0.000 0.381 415 D N 1.968 122.203 120.400 -0.273 0.000 2.911 415 D HA -0.277 4.369 4.640 0.010 0.000 0.227 415 D C -0.845 175.422 176.300 -0.055 0.000 1.164 415 D CA 0.808 54.721 54.000 -0.146 0.000 0.782 415 D CB -1.676 39.023 40.800 -0.167 0.000 1.094 415 D HN 0.567 nan 8.370 nan 0.000 0.425 416 Y N 0.889 121.107 120.300 -0.136 0.000 2.721 416 Y HA 0.208 4.764 4.550 0.010 0.000 0.329 416 Y C -1.763 174.119 175.900 -0.030 0.000 1.211 416 Y CA -1.327 56.730 58.100 -0.071 0.000 1.512 416 Y CB 0.549 38.963 38.460 -0.076 0.000 1.249 416 Y HN -0.151 nan 8.280 nan 0.000 0.549 417 P HA -0.021 nan 4.420 nan 0.000 0.256 417 P C -0.769 176.387 177.300 -0.239 0.000 1.189 417 P CA 0.863 63.764 63.100 -0.333 0.000 0.808 417 P CB 0.094 31.573 31.700 -0.368 0.000 0.793 418 D N 3.830 124.198 120.400 -0.053 0.000 3.092 418 D HA -0.094 4.551 4.640 0.010 0.000 0.253 418 D C -1.578 174.821 176.300 0.165 0.000 1.063 418 D CA -0.090 53.935 54.000 0.040 0.000 0.886 418 D CB -0.732 40.083 40.800 0.026 0.000 1.021 418 D HN 0.193 nan 8.370 nan 0.000 0.425 419 P HA -0.121 nan 4.420 nan 0.000 0.215 419 P C 1.219 178.598 177.300 0.131 0.000 1.153 419 P CA 0.942 64.142 63.100 0.167 0.000 0.853 419 P CB 0.215 31.956 31.700 0.067 0.000 0.788 420 D N -1.073 119.379 120.400 0.087 0.000 2.178 420 D HA -0.106 4.540 4.640 0.010 0.000 0.201 420 D C 1.033 177.381 176.300 0.081 0.000 0.980 420 D CA 0.994 55.032 54.000 0.063 0.000 0.842 420 D CB -0.592 40.232 40.800 0.040 0.000 0.948 420 D HN 0.203 nan 8.370 nan 0.000 0.472 421 N N 0.258 119.021 118.700 0.105 0.000 2.313 421 N HA -0.014 4.732 4.740 0.010 0.000 0.207 421 N C -0.003 175.570 175.510 0.105 0.000 1.141 421 N CA -0.241 52.862 53.050 0.090 0.000 0.830 421 N CB -0.096 38.434 38.487 0.073 0.000 1.008 421 N HN 0.123 nan 8.380 nan 0.000 0.481 422 F N 1.705 121.639 119.950 -0.026 0.000 2.607 422 F HA 0.019 4.552 4.527 0.010 0.000 0.374 422 F C 0.400 176.102 175.800 -0.164 0.000 1.104 422 F CA -0.301 57.588 58.000 -0.185 0.000 1.296 422 F CB 0.479 39.212 39.000 -0.445 0.000 1.085 422 F HN -0.008 nan 8.300 nan 0.000 0.584 423 C N 7.713 126.381 119.300 -1.053 0.000 2.446 423 C HA 0.280 4.746 4.460 0.010 0.000 0.329 423 C C 0.805 175.324 174.990 -0.785 0.000 1.166 423 C CA -1.106 57.541 59.018 -0.618 0.000 1.341 423 C CB -0.516 27.076 27.740 -0.246 0.000 1.970 423 C HN 1.133 nan 8.230 nan 0.000 0.452 424 W N 2.045 123.082 121.300 -0.438 0.000 2.363 424 W HA -0.054 4.612 4.660 0.009 0.000 0.296 424 W C 2.235 178.712 176.519 -0.071 0.000 1.212 424 W CA 1.755 59.005 57.345 -0.160 0.000 1.260 424 W CB 0.165 29.659 29.460 0.056 0.000 1.131 424 W HN 0.875 nan 8.180 nan 0.000 0.530 425 E N 0.946 121.250 120.200 0.173 0.000 2.077 425 E HA -0.294 4.061 4.350 0.010 0.000 0.193 425 E C 2.123 178.768 176.600 0.076 0.000 0.989 425 E CA 1.523 57.987 56.400 0.107 0.000 0.800 425 E CB -0.191 29.545 29.700 0.060 0.000 0.746 425 E HN 0.176 nan 8.360 nan 0.000 0.452 426 K N -0.625 119.790 120.400 0.026 0.000 2.057 426 K HA -0.204 4.122 4.320 0.010 0.000 0.206 426 K C 2.191 178.852 176.600 0.102 0.000 1.050 426 K CA 1.322 57.630 56.287 0.035 0.000 0.935 426 K CB -0.307 32.191 32.500 -0.003 0.000 0.715 426 K HN 0.164 nan 8.250 nan 0.000 0.439 427 Y N 1.585 121.833 120.300 -0.086 0.000 2.200 427 Y HA -0.136 4.419 4.550 0.010 0.000 0.290 427 Y C 1.681 177.668 175.900 0.145 0.000 1.137 427 Y CA 1.373 59.485 58.100 0.020 0.000 1.163 427 Y CB -0.160 38.238 38.460 -0.103 0.000 0.988 427 Y HN 0.011 nan 8.280 nan 0.000 0.518 428 L N -0.211 121.122 121.223 0.184 0.000 2.141 428 L HA -0.190 4.156 4.340 0.010 0.000 0.209 428 L C 2.450 179.325 176.870 0.009 0.000 1.094 428 L CA 1.810 56.696 54.840 0.076 0.000 0.763 428 L CB -0.551 41.585 42.059 0.128 0.000 0.908 428 L HN 0.246 nan 8.230 nan 0.000 0.437 429 E N 0.547 120.764 120.200 0.029 0.000 2.072 429 E HA -0.221 4.135 4.350 0.010 0.000 0.191 429 E C 1.990 178.590 176.600 -0.000 0.000 0.985 429 E CA 1.024 57.433 56.400 0.015 0.000 0.801 429 E CB 0.150 29.866 29.700 0.027 0.000 0.750 429 E HN 0.471 nan 8.360 nan 0.000 0.452 430 E N -0.534 119.668 120.200 0.003 0.000 2.077 430 E HA -0.164 4.192 4.350 0.010 0.000 0.193 430 E C 2.044 178.616 176.600 -0.047 0.000 0.989 430 E CA 1.810 58.212 56.400 0.003 0.000 0.800 430 E CB 0.028 29.769 29.700 0.070 0.000 0.746 430 E HN 0.409 nan 8.360 nan 0.000 0.452 431 T N -3.670 110.808 114.554 -0.126 0.000 3.057 431 T HA 0.220 4.576 4.350 0.010 0.000 0.254 431 T C 1.610 176.267 174.700 -0.072 0.000 1.094 431 T CA 0.381 62.399 62.100 -0.136 0.000 1.088 431 T CB 0.571 69.273 68.868 -0.277 0.000 0.934 431 T HN 0.271 nan 8.240 nan 0.000 0.497 432 G N 1.567 110.336 108.800 -0.052 0.000 2.153 432 G HA2 -0.050 3.916 3.960 0.010 0.000 0.252 432 G HA3 -0.050 3.916 3.960 0.010 0.000 0.252 432 G C 0.236 175.120 174.900 -0.027 0.000 0.994 432 G CA 0.049 45.132 45.100 -0.029 0.000 0.698 432 G HN 1.176 nan 8.290 nan 0.000 0.521 433 A N -0.152 122.646 122.820 -0.037 0.000 2.293 433 A HA 0.859 5.185 4.320 0.010 0.000 0.302 433 A C 0.757 178.331 177.584 -0.018 0.000 1.119 433 A CA 0.706 52.728 52.037 -0.024 0.000 0.823 433 A CB 0.855 19.845 19.000 -0.017 0.000 1.097 433 A HN 1.837 nan 8.150 nan 0.000 0.491 434 S N 0.657 116.338 115.700 -0.032 0.000 2.617 434 S HA 0.705 5.181 4.470 0.010 0.000 0.283 434 S C 0.196 174.745 174.600 -0.085 0.000 1.189 434 S CA -0.126 58.042 58.200 -0.054 0.000 1.036 434 S CB 1.373 64.536 63.200 -0.062 0.000 1.014 434 S HN 1.682 nan 8.310 nan 0.000 0.522 435 A N 2.003 124.747 122.820 -0.127 0.000 2.388 435 A HA 0.526 4.851 4.320 0.010 0.000 0.257 435 A C 0.240 177.698 177.584 -0.210 0.000 1.095 435 A CA -0.725 51.197 52.037 -0.193 0.000 0.791 435 A CB -0.113 18.738 19.000 -0.247 0.000 1.029 435 A HN 0.955 nan 8.150 nan 0.000 0.489 436 V N 4.936 124.699 119.914 -0.251 0.000 2.584 436 V HA 0.071 4.197 4.120 0.010 0.000 0.303 436 V C -1.587 174.300 176.094 -0.345 0.000 1.035 436 V CA -0.508 61.525 62.300 -0.445 0.000 1.172 436 V CB -0.020 31.391 31.823 -0.686 0.000 0.896 436 V HN 0.849 nan 8.190 nan 0.000 0.486 437 P HA 0.097 nan 4.420 nan 0.000 0.269 437 P C 0.908 178.004 177.300 -0.341 0.000 1.209 437 P CA -0.025 62.817 63.100 -0.429 0.000 0.776 437 P CB 0.615 31.930 31.700 -0.640 0.000 0.876 438 T N 1.310 115.818 114.554 -0.077 0.000 2.803 438 T HA -0.126 4.230 4.350 0.010 0.000 0.269 438 T C 1.504 176.299 174.700 0.159 0.000 1.052 438 T CA 1.403 63.557 62.100 0.090 0.000 1.136 438 T CB -0.510 68.395 68.868 0.062 0.000 0.864 438 T HN 0.637 nan 8.240 nan 0.000 0.467 439 W N 1.700 123.062 121.300 0.104 0.000 2.392 439 W HA 0.122 4.788 4.660 0.010 0.000 0.279 439 W C 2.062 178.632 176.519 0.085 0.000 1.225 439 W CA 0.546 57.940 57.345 0.083 0.000 1.233 439 W CB -0.920 28.561 29.460 0.036 0.000 1.122 439 W HN 0.245 nan 8.180 nan 0.000 0.561 440 A N 0.899 123.393 122.820 -0.543 0.000 2.014 440 A HA 0.037 4.363 4.320 0.010 0.000 0.218 440 A C 0.481 177.993 177.584 -0.121 0.000 1.163 440 A CA 0.337 52.003 52.037 -0.619 0.000 0.652 440 A CB -1.090 17.067 19.000 -1.405 0.000 0.808 440 A HN 0.155 nan 8.150 nan 0.000 0.449 441 F N 0.958 120.906 119.950 -0.003 0.000 2.427 441 F HA 0.378 4.911 4.527 0.010 0.000 0.352 441 F C 0.766 176.645 175.800 0.132 0.000 1.100 441 F CA 0.214 58.295 58.000 0.135 0.000 1.191 441 F CB 0.874 39.917 39.000 0.070 0.000 1.128 441 F HN -0.036 nan 8.300 nan 0.000 0.533 442 K N 1.827 122.394 120.400 0.278 0.000 2.340 442 K HA 0.590 4.916 4.320 0.010 0.000 0.244 442 K C -1.257 175.433 176.600 0.149 0.000 0.973 442 K CA -1.200 55.205 56.287 0.197 0.000 0.828 442 K CB 2.914 35.517 32.500 0.170 0.000 1.226 442 K HN 0.425 nan 8.250 nan 0.000 0.437 443 V N 2.704 122.693 119.914 0.124 0.000 2.432 443 V HA 0.317 4.443 4.120 0.010 0.000 0.275 443 V C -0.242 175.899 176.094 0.078 0.000 1.043 443 V CA -0.432 61.927 62.300 0.097 0.000 0.925 443 V CB 0.681 32.567 31.823 0.105 0.000 0.985 443 V HN 0.765 nan 8.190 nan 0.000 0.466 444 R N 7.227 127.753 120.500 0.043 0.000 2.349 444 R HA 0.663 5.009 4.340 0.010 0.000 0.299 444 R C -2.688 173.699 176.300 0.145 0.000 1.027 444 R CA -1.694 54.445 56.100 0.065 0.000 0.958 444 R CB 1.246 31.560 30.300 0.023 0.000 1.047 444 R HN 0.551 nan 8.270 nan 0.000 0.468 445 P HA 0.194 nan 4.420 nan 0.000 0.271 445 P C -2.491 174.895 177.300 0.143 0.000 1.218 445 P CA -1.387 61.784 63.100 0.117 0.000 0.780 445 P CB -0.019 31.723 31.700 0.070 0.000 0.901 446 P HA -0.008 nan 4.420 nan 0.000 0.267 446 P C -0.057 177.186 177.300 -0.095 0.000 1.200 446 P CA 0.347 63.328 63.100 -0.197 0.000 0.772 446 P CB -0.038 31.476 31.700 -0.310 0.000 0.855 447 H N -1.268 117.813 119.070 0.018 0.000 2.730 447 H HA 0.342 4.905 4.556 0.011 0.000 0.376 447 H C 0.057 175.395 175.328 0.016 0.000 1.299 447 H CA -0.282 55.805 56.048 0.066 0.000 1.447 447 H CB 0.148 30.037 29.762 0.212 0.000 1.493 447 H HN 0.126 nan 8.280 nan 0.000 0.619 448 S N 0.760 116.559 115.700 0.164 0.000 2.651 448 S HA 0.197 4.673 4.470 0.010 0.000 0.246 448 S C -0.726 173.894 174.600 0.033 0.000 1.039 448 S CA -0.560 57.662 58.200 0.037 0.000 1.013 448 S CB -0.523 62.634 63.200 -0.072 0.000 0.861 448 S HN 0.395 nan 8.310 nan 0.000 0.485 449 F N 2.027 122.136 119.950 0.265 0.000 2.518 449 F HA 0.322 4.856 4.527 0.011 0.000 0.359 449 F C 0.458 176.314 175.800 0.092 0.000 1.118 449 F CA -0.209 57.817 58.000 0.044 0.000 1.287 449 F CB 0.393 39.282 39.000 -0.184 0.000 1.132 449 F HN 0.027 nan 8.300 nan 0.000 0.587 450 L N 3.014 124.356 121.223 0.199 0.000 2.342 450 L HA 0.475 4.821 4.340 0.010 0.000 0.271 450 L C -0.507 176.428 176.870 0.108 0.000 1.008 450 L CA -1.408 53.508 54.840 0.127 0.000 0.818 450 L CB 1.659 43.758 42.059 0.067 0.000 1.296 450 L HN 0.202 nan 8.230 nan 0.000 0.427 451 V N 2.394 122.352 119.914 0.074 0.000 2.720 451 V HA -0.116 4.010 4.120 0.010 0.000 0.307 451 V C 0.783 176.907 176.094 0.049 0.000 1.071 451 V CA 1.218 63.544 62.300 0.042 0.000 1.199 451 V CB 0.140 31.976 31.823 0.023 0.000 0.900 451 V HN 1.075 nan 8.190 nan 0.000 0.494 452 N N 0.850 119.580 118.700 0.049 0.000 2.967 452 N HA -0.188 4.558 4.740 0.010 0.000 0.212 452 N C 0.089 175.661 175.510 0.103 0.000 0.884 452 N CA 0.757 53.850 53.050 0.071 0.000 1.030 452 N CB -0.839 37.681 38.487 0.055 0.000 1.018 452 N HN 0.635 nan 8.380 nan 0.000 0.596 453 M N 1.491 121.156 119.600 0.107 0.000 2.249 453 M HA 0.085 4.571 4.480 0.010 0.000 0.340 453 M C 0.357 176.760 176.300 0.172 0.000 1.166 453 M CA 1.046 56.427 55.300 0.134 0.000 1.115 453 M CB 0.467 33.157 32.600 0.150 0.000 1.606 453 M HN 0.001 nan 8.290 nan 0.000 0.448 454 K N 3.902 124.419 120.400 0.196 0.000 2.118 454 K HA 0.833 5.158 4.320 0.010 0.000 0.254 454 K C -0.675 176.025 176.600 0.166 0.000 0.961 454 K CA -0.660 55.791 56.287 0.273 0.000 0.876 454 K CB 1.632 34.427 32.500 0.492 0.000 1.077 454 K HN 0.648 nan 8.250 nan 0.000 0.440 455 L N -2.276 119.095 121.223 0.248 0.000 2.910 455 L HA 0.539 4.885 4.340 0.010 0.000 0.271 455 L C -1.478 175.589 176.870 0.328 0.000 1.056 455 L CA -1.165 53.789 54.840 0.189 0.000 1.006 455 L CB 1.585 43.832 42.059 0.313 0.000 1.589 455 L HN 0.451 nan 8.230 nan 0.000 0.365 456 E N 0.197 120.547 120.200 0.251 0.000 2.212 456 E HA 0.791 5.147 4.350 0.010 0.000 0.268 456 E C -1.177 175.524 176.600 0.169 0.000 0.902 456 E CA -0.931 55.635 56.400 0.276 0.000 0.779 456 E CB 2.354 32.227 29.700 0.288 0.000 1.172 456 E HN 0.809 nan 8.360 nan 0.000 0.409 457 A N 1.972 124.916 122.820 0.206 0.000 2.486 457 A HA 0.462 4.788 4.320 0.010 0.000 0.300 457 A C -0.675 177.031 177.584 0.204 0.000 1.048 457 A CA -0.701 51.442 52.037 0.178 0.000 0.696 457 A CB 1.211 20.316 19.000 0.173 0.000 1.278 457 A HN 0.379 nan 8.150 nan 0.000 0.405 458 V N 2.595 122.558 119.914 0.082 0.000 2.673 458 V HA 0.020 4.146 4.120 0.010 0.000 0.303 458 V C 0.660 176.776 176.094 0.036 0.000 1.046 458 V CA 0.076 62.369 62.300 -0.012 0.000 1.126 458 V CB 0.747 32.540 31.823 -0.050 0.000 0.934 458 V HN 0.894 nan 8.190 nan 0.000 0.487 459 D N 4.701 125.002 120.400 -0.164 0.000 2.383 459 D HA 0.045 4.691 4.640 0.010 0.000 0.252 459 D C 1.156 177.296 176.300 -0.268 0.000 1.166 459 D CA -0.305 53.519 54.000 -0.293 0.000 0.879 459 D CB 0.781 41.262 40.800 -0.531 0.000 1.164 459 D HN 0.375 nan 8.370 nan 0.000 0.462 460 R N 3.513 123.806 120.500 -0.345 0.000 2.148 460 R HA -0.035 4.311 4.340 0.010 0.000 0.223 460 R C 1.806 177.951 176.300 -0.259 0.000 1.088 460 R CA 0.693 56.568 56.100 -0.374 0.000 0.985 460 R CB -0.010 29.915 30.300 -0.626 0.000 0.880 460 R HN 0.507 nan 8.270 nan 0.000 0.451 461 R N -0.078 120.254 120.500 -0.280 0.000 2.173 461 R HA 0.045 4.391 4.340 0.010 0.000 0.208 461 R C 0.411 176.601 176.300 -0.185 0.000 1.035 461 R CA 0.412 56.379 56.100 -0.221 0.000 1.004 461 R CB 0.113 30.247 30.300 -0.276 0.000 0.917 461 R HN -0.025 nan 8.270 nan 0.000 0.462 462 N N 0.250 118.816 118.700 -0.224 0.000 2.675 462 N HA 0.122 4.867 4.740 0.010 0.000 0.254 462 N C -2.355 173.032 175.510 -0.204 0.000 1.224 462 N CA -2.031 50.914 53.050 -0.174 0.000 0.777 462 N CB 1.439 39.808 38.487 -0.197 0.000 1.256 462 N HN -0.181 nan 8.380 nan 0.000 0.531 463 P HA -0.013 nan 4.420 nan 0.000 0.234 463 P C 0.953 177.893 177.300 -0.601 0.000 1.167 463 P CA 0.403 63.369 63.100 -0.224 0.000 0.763 463 P CB 0.301 32.002 31.700 0.001 0.000 0.835 464 A N 0.006 122.480 122.820 -0.577 0.000 1.972 464 A HA -0.060 4.266 4.320 0.010 0.000 0.219 464 A C 1.420 178.704 177.584 -0.501 0.000 1.169 464 A CA 0.873 52.414 52.037 -0.827 0.000 0.635 464 A CB -0.954 17.898 19.000 -0.245 0.000 0.810 464 A HN 0.195 nan 8.150 nan 0.000 0.446 465 L N -0.068 120.958 121.223 -0.328 0.000 2.343 465 L HA 0.520 4.866 4.340 0.010 0.000 0.275 465 L C -0.542 176.197 176.870 -0.218 0.000 1.056 465 L CA -0.391 54.318 54.840 -0.218 0.000 0.804 465 L CB 1.412 43.315 42.059 -0.260 0.000 1.203 465 L HN 0.145 nan 8.230 nan 0.000 0.440 466 I N 2.349 122.838 120.570 -0.135 0.000 2.509 466 I HA 0.480 4.656 4.170 0.010 0.000 0.293 466 I C -0.363 175.671 176.117 -0.139 0.000 1.020 466 I CA -0.592 60.628 61.300 -0.133 0.000 1.088 466 I CB 1.969 39.888 38.000 -0.135 0.000 1.267 466 I HN 0.602 nan 8.210 nan 0.000 0.430 467 R N 3.964 124.384 120.500 -0.133 0.000 2.854 467 R HA 0.600 4.946 4.340 0.010 0.000 0.271 467 R C -1.167 175.166 176.300 0.055 0.000 0.994 467 R CA -1.090 54.909 56.100 -0.168 0.000 0.945 467 R CB 2.360 32.365 30.300 -0.492 0.000 1.194 467 R HN 0.247 nan 8.270 nan 0.000 0.476 468 V N 1.911 121.789 119.914 -0.059 0.000 2.540 468 V HA 0.216 4.342 4.120 0.010 0.000 0.297 468 V C 0.286 176.546 176.094 0.276 0.000 1.024 468 V CA 0.511 62.840 62.300 0.048 0.000 1.105 468 V CB 0.582 32.179 31.823 -0.376 0.000 0.938 468 V HN 0.896 nan 8.190 nan 0.000 0.482 469 A N 4.665 127.711 122.820 0.377 0.000 2.469 469 A HA 0.896 5.222 4.320 0.010 0.000 0.299 469 A C -0.426 177.314 177.584 0.259 0.000 1.098 469 A CA -0.571 51.621 52.037 0.258 0.000 0.737 469 A CB 2.077 21.147 19.000 0.117 0.000 1.312 469 A HN 0.678 nan 8.150 nan 0.000 0.414 470 S N -0.413 115.376 115.700 0.147 0.000 2.548 470 S HA 0.543 5.019 4.470 0.010 0.000 0.286 470 S C -0.632 173.969 174.600 0.002 0.000 1.098 470 S CA -0.533 57.758 58.200 0.151 0.000 0.930 470 S CB 1.749 65.088 63.200 0.231 0.000 1.070 470 S HN 0.707 nan 8.310 nan 0.000 0.480 471 V N 2.897 122.806 119.914 -0.008 0.000 2.439 471 V HA 0.151 4.277 4.120 0.010 0.000 0.271 471 V C 1.190 177.233 176.094 -0.084 0.000 1.040 471 V CA 0.256 62.495 62.300 -0.102 0.000 1.002 471 V CB 0.799 32.593 31.823 -0.048 0.000 1.000 471 V HN 0.987 nan 8.190 nan 0.000 0.477 472 E N 3.173 123.269 120.200 -0.174 0.000 2.307 472 E HA 0.087 4.443 4.350 0.010 0.000 0.195 472 E C 0.266 176.764 176.600 -0.170 0.000 0.975 472 E CA 0.529 56.837 56.400 -0.154 0.000 0.878 472 E CB 0.428 30.021 29.700 -0.178 0.000 0.845 472 E HN 0.820 nan 8.360 nan 0.000 0.488 473 D N -1.265 118.993 120.400 -0.238 0.000 2.653 473 D HA 0.298 4.944 4.640 0.010 0.000 0.258 473 D C -1.643 174.640 176.300 -0.029 0.000 1.252 473 D CA -0.338 53.586 54.000 -0.126 0.000 0.777 473 D CB 1.907 42.621 40.800 -0.144 0.000 1.339 473 D HN -0.067 nan 8.370 nan 0.000 0.422 474 V N -1.500 118.547 119.914 0.222 0.000 2.925 474 V HA 0.870 4.996 4.120 0.010 0.000 0.311 474 V C -0.435 175.882 176.094 0.373 0.000 1.104 474 V CA -0.615 61.894 62.300 0.348 0.000 0.954 474 V CB 1.895 33.890 31.823 0.287 0.000 1.022 474 V HN 0.581 nan 8.190 nan 0.000 0.427 475 E N 1.097 121.501 120.200 0.341 0.000 2.428 475 E HA 0.405 4.761 4.350 0.010 0.000 0.259 475 E C -0.317 176.259 176.600 -0.040 0.000 0.930 475 E CA -0.749 55.695 56.400 0.074 0.000 0.823 475 E CB 1.582 31.235 29.700 -0.077 0.000 1.403 475 E HN 0.756 nan 8.360 nan 0.000 0.415 476 D N 0.059 120.342 120.400 -0.193 0.000 2.144 476 D HA -0.127 4.519 4.640 0.010 0.000 0.199 476 D C 0.925 176.846 176.300 -0.633 0.000 0.984 476 D CA 1.496 55.206 54.000 -0.482 0.000 0.834 476 D CB 0.131 40.591 40.800 -0.566 0.000 0.955 476 D HN 0.341 nan 8.370 nan 0.000 0.465 477 H N -1.223 117.880 119.070 0.056 0.000 3.233 477 H HA 0.342 4.903 4.556 0.009 0.000 0.263 477 H C 0.223 175.699 175.328 0.247 0.000 1.168 477 H CA -0.063 56.080 56.048 0.159 0.000 1.159 477 H CB 1.433 31.182 29.762 -0.021 0.000 1.593 477 H HN -0.006 nan 8.280 nan 0.000 0.580 478 R N 1.008 121.715 120.500 0.344 0.000 2.837 478 R HA 0.588 4.934 4.340 0.010 0.000 0.271 478 R C -0.433 176.072 176.300 0.341 0.000 0.993 478 R CA -0.869 55.399 56.100 0.281 0.000 0.931 478 R CB 2.970 33.430 30.300 0.266 0.000 1.206 478 R HN 0.041 nan 8.270 nan 0.000 0.474 479 I N -2.153 118.484 120.570 0.113 0.000 2.689 479 I HA 0.546 4.722 4.170 0.010 0.000 0.299 479 I C -0.814 175.127 176.117 -0.292 0.000 1.059 479 I CA -1.007 60.232 61.300 -0.102 0.000 1.055 479 I CB 2.305 39.990 38.000 -0.525 0.000 1.243 479 I HN 0.340 nan 8.210 nan 0.000 0.425 480 K N 5.554 125.509 120.400 -0.741 0.000 2.240 480 K HA 0.497 4.823 4.320 0.010 0.000 0.271 480 K C -1.027 175.093 176.600 -0.800 0.000 1.018 480 K CA -0.699 54.897 56.287 -1.151 0.000 0.874 480 K CB 1.086 32.546 32.500 -1.733 0.000 1.098 480 K HN 0.567 nan 8.250 nan 0.000 0.458 481 I N 4.219 124.203 120.570 -0.975 0.000 2.365 481 I HA 0.121 4.297 4.170 0.010 0.000 0.291 481 I C -0.097 175.594 176.117 -0.710 0.000 1.004 481 I CA -0.474 60.266 61.300 -0.933 0.000 1.311 481 I CB 0.927 38.044 38.000 -1.472 0.000 1.401 481 I HN 0.704 nan 8.210 nan 0.000 0.491 482 H N 6.321 125.097 119.070 -0.490 0.000 2.466 482 H HA 0.455 5.018 4.556 0.012 0.000 0.338 482 H C -1.390 173.812 175.328 -0.211 0.000 1.091 482 H CA -0.436 55.445 56.048 -0.278 0.000 1.207 482 H CB 1.014 30.723 29.762 -0.087 0.000 1.466 482 H HN 0.325 nan 8.280 nan 0.000 0.493 483 F N 3.525 123.148 119.950 -0.545 0.000 2.424 483 F HA 0.129 4.665 4.527 0.016 0.000 0.356 483 F C 0.319 175.896 175.800 -0.371 0.000 1.110 483 F CA -0.891 56.917 58.000 -0.320 0.000 1.161 483 F CB 0.581 39.418 39.000 -0.271 0.000 1.115 483 F HN 0.595 nan 8.300 nan 0.000 0.507 484 D N 2.366 122.852 120.400 0.143 0.000 2.493 484 D HA 0.270 4.916 4.640 0.010 0.000 0.240 484 D C 1.079 177.497 176.300 0.197 0.000 1.142 484 D CA 1.543 55.676 54.000 0.222 0.000 0.872 484 D CB 0.833 41.817 40.800 0.307 0.000 1.173 484 D HN 0.810 nan 8.370 nan 0.000 0.467 485 G N 1.061 109.966 108.800 0.175 0.000 2.241 485 G HA2 -0.276 3.690 3.960 0.010 0.000 0.244 485 G HA3 -0.276 3.690 3.960 0.010 0.000 0.244 485 G C -0.027 174.823 174.900 -0.084 0.000 0.998 485 G CA -0.234 44.868 45.100 0.004 0.000 0.621 485 G HN 0.448 nan 8.290 nan 0.000 0.519 486 W N 1.288 122.579 121.300 -0.015 0.000 2.359 486 W HA 0.705 5.369 4.660 0.007 0.000 0.344 486 W C 1.092 177.656 176.519 0.074 0.000 1.170 486 W CA 0.000 57.372 57.345 0.044 0.000 1.296 486 W CB 1.012 30.516 29.460 0.073 0.000 1.197 486 W HN 0.253 nan 8.180 nan 0.000 0.618 487 S N 0.721 116.664 115.700 0.404 0.000 2.561 487 S HA -0.135 4.340 4.470 0.010 0.000 0.294 487 S C 0.930 175.639 174.600 0.183 0.000 1.294 487 S CA 0.131 58.460 58.200 0.214 0.000 1.055 487 S CB 0.225 63.489 63.200 0.107 0.000 0.819 487 S HN 0.559 nan 8.310 nan 0.000 0.503 488 H N 3.041 122.245 119.070 0.222 0.000 2.518 488 H HA 0.053 4.616 4.556 0.011 0.000 0.289 488 H C 2.087 177.453 175.328 0.063 0.000 1.051 488 H CA 1.128 57.281 56.048 0.176 0.000 1.280 488 H CB -0.275 29.529 29.762 0.071 0.000 1.380 488 H HN 0.768 nan 8.280 nan 0.000 0.566 489 G N -0.522 108.296 108.800 0.029 0.000 2.501 489 G HA2 -0.271 3.695 3.960 0.010 0.000 0.220 489 G HA3 -0.271 3.695 3.960 0.010 0.000 0.220 489 G C 0.809 175.610 174.900 -0.165 0.000 1.114 489 G CA 0.648 45.665 45.100 -0.137 0.000 0.757 489 G HN 0.506 nan 8.290 nan 0.000 0.559 490 Y N 0.452 120.838 120.300 0.144 0.000 2.457 490 Y HA 0.165 4.724 4.550 0.015 0.000 0.263 490 Y C 0.456 176.459 175.900 0.172 0.000 1.164 490 Y CA -1.001 57.175 58.100 0.127 0.000 1.274 490 Y CB 0.412 38.932 38.460 0.101 0.000 1.097 490 Y HN 0.020 nan 8.280 nan 0.000 0.523 491 D N 1.487 122.034 120.400 0.245 0.000 2.423 491 D HA 0.129 4.775 4.640 0.010 0.000 0.238 491 D C -0.468 175.894 176.300 0.103 0.000 1.142 491 D CA 0.670 54.722 54.000 0.088 0.000 0.884 491 D CB 0.497 41.320 40.800 0.037 0.000 1.199 491 D HN 0.155 nan 8.370 nan 0.000 0.438 492 F N -1.492 118.316 119.950 -0.237 0.000 2.608 492 F HA 0.565 5.101 4.527 0.016 0.000 0.309 492 F C -1.451 174.182 175.800 -0.279 0.000 1.103 492 F CA -1.638 56.250 58.000 -0.187 0.000 0.954 492 F CB 0.506 39.440 39.000 -0.111 0.000 1.267 492 F HN 0.159 nan 8.300 nan 0.000 0.444 493 W N 4.185 125.473 121.300 -0.019 0.000 2.261 493 W HA 0.682 5.347 4.660 0.009 0.000 0.323 493 W C -0.432 176.075 176.519 -0.019 0.000 1.243 493 W CA -0.402 56.890 57.345 -0.089 0.000 1.210 493 W CB 1.306 30.753 29.460 -0.023 0.000 1.149 493 W HN 0.663 nan 8.180 nan 0.000 0.562 494 I N 2.396 123.063 120.570 0.161 0.000 2.827 494 I HA 0.164 4.340 4.170 0.010 0.000 0.298 494 I C -0.771 175.395 176.117 0.082 0.000 1.235 494 I CA -0.899 60.447 61.300 0.077 0.000 1.021 494 I CB 1.499 39.462 38.000 -0.061 0.000 1.259 494 I HN 0.198 nan 8.210 nan 0.000 0.427 495 D N 4.859 125.337 120.400 0.129 0.000 2.414 495 D HA 0.148 4.794 4.640 0.010 0.000 0.242 495 D C 0.799 177.131 176.300 0.053 0.000 1.129 495 D CA 0.356 54.446 54.000 0.150 0.000 0.885 495 D CB 1.789 42.710 40.800 0.202 0.000 1.198 495 D HN 0.648 nan 8.370 nan 0.000 0.437 496 A N 2.530 125.360 122.820 0.017 0.000 2.067 496 A HA -0.173 4.153 4.320 0.010 0.000 0.219 496 A C 1.289 178.863 177.584 -0.017 0.000 1.158 496 A CA 1.232 53.190 52.037 -0.131 0.000 0.661 496 A CB -0.110 18.839 19.000 -0.085 0.000 0.801 496 A HN 0.588 nan 8.150 nan 0.000 0.452 497 D N -1.695 118.745 120.400 0.067 0.000 2.342 497 D HA -0.032 4.614 4.640 0.010 0.000 0.221 497 D C 0.471 176.802 176.300 0.051 0.000 1.101 497 D CA -0.388 53.654 54.000 0.069 0.000 0.837 497 D CB -0.829 40.012 40.800 0.069 0.000 0.938 497 D HN 0.475 nan 8.370 nan 0.000 0.508 498 H N 2.059 121.111 119.070 -0.030 0.000 2.815 498 H HA 0.051 4.612 4.556 0.009 0.000 0.350 498 H C -1.450 173.829 175.328 -0.082 0.000 1.080 498 H CA -0.824 55.200 56.048 -0.040 0.000 1.433 498 H CB 1.680 31.417 29.762 -0.042 0.000 1.432 498 H HN -0.064 nan 8.280 nan 0.000 0.592 499 P HA -0.050 nan 4.420 nan 0.000 0.234 499 P C -0.006 177.240 177.300 -0.091 0.000 1.167 499 P CA 0.724 63.761 63.100 -0.105 0.000 0.763 499 P CB 0.484 32.117 31.700 -0.112 0.000 0.835 500 D N 0.276 120.775 120.400 0.165 0.000 2.463 500 D HA 0.194 4.840 4.640 0.010 0.000 0.224 500 D C 0.759 176.885 176.300 -0.290 0.000 1.174 500 D CA -0.056 53.923 54.000 -0.035 0.000 0.829 500 D CB 0.159 41.047 40.800 0.147 0.000 0.993 500 D HN 0.369 nan 8.370 nan 0.000 0.497 501 I N -2.589 117.688 120.570 -0.489 0.000 2.646 501 I HA 0.556 4.732 4.170 0.010 0.000 0.299 501 I C -0.700 174.975 176.117 -0.737 0.000 1.036 501 I CA -0.640 60.406 61.300 -0.424 0.000 1.074 501 I CB 2.418 40.320 38.000 -0.164 0.000 1.258 501 I HN -0.228 nan 8.210 nan 0.000 0.430 502 H N 2.399 121.372 119.070 -0.161 0.000 3.037 502 H HA 0.470 5.031 4.556 0.008 0.000 0.355 502 H C -2.835 172.101 175.328 -0.654 0.000 1.263 502 H CA -1.543 54.154 56.048 -0.585 0.000 1.129 502 H CB 2.242 31.399 29.762 -1.008 0.000 1.861 502 H HN 0.429 nan 8.280 nan 0.000 0.546 503 P HA 0.125 nan 4.420 nan 0.000 0.272 503 P C -0.260 176.877 177.300 -0.271 0.000 1.223 503 P CA -0.374 62.292 63.100 -0.722 0.000 0.784 503 P CB 0.414 31.684 31.700 -0.717 0.000 0.923 504 A N 1.670 124.268 122.820 -0.370 0.000 2.567 504 A HA 0.362 4.688 4.320 0.010 0.000 0.240 504 A C 1.519 178.902 177.584 -0.334 0.000 1.053 504 A CA 1.055 52.674 52.037 -0.696 0.000 0.755 504 A CB -1.614 16.469 19.000 -1.529 0.000 0.978 504 A HN 0.900 nan 8.150 nan 0.000 0.507 505 G N 1.133 109.921 108.800 -0.021 0.000 2.232 505 G HA2 -0.328 3.638 3.960 0.010 0.000 0.226 505 G HA3 -0.328 3.638 3.960 0.010 0.000 0.226 505 G C 0.872 175.869 174.900 0.161 0.000 0.996 505 G CA 0.886 46.069 45.100 0.139 0.000 0.626 505 G HN 1.220 nan 8.290 nan 0.000 0.509 506 W N 0.856 122.125 121.300 -0.052 0.000 2.355 506 W HA -0.049 4.615 4.660 0.006 0.000 0.309 506 W C 2.600 179.070 176.519 -0.081 0.000 1.206 506 W CA 2.634 59.907 57.345 -0.120 0.000 1.284 506 W CB -0.567 28.771 29.460 -0.203 0.000 1.145 506 W HN 0.347 nan 8.180 nan 0.000 0.502 507 C N -0.725 118.737 119.300 0.271 0.000 2.413 507 C HA -0.215 4.251 4.460 0.010 0.000 0.276 507 C C 3.117 178.124 174.990 0.029 0.000 1.236 507 C CA 1.820 60.919 59.018 0.136 0.000 1.735 507 C CB -1.539 26.338 27.740 0.229 0.000 2.031 507 C HN 0.505 nan 8.230 nan 0.000 0.474 508 S N 0.149 115.907 115.700 0.095 0.000 2.356 508 S HA -0.181 4.295 4.470 0.010 0.000 0.223 508 S C 1.837 176.427 174.600 -0.018 0.000 1.032 508 S CA 1.615 59.856 58.200 0.067 0.000 1.005 508 S CB -0.228 63.055 63.200 0.138 0.000 0.867 508 S HN 0.666 nan 8.310 nan 0.000 0.449 509 K N 0.133 120.492 120.400 -0.069 0.000 2.217 509 K HA -0.016 4.310 4.320 0.010 0.000 0.202 509 K C 2.051 178.516 176.600 -0.224 0.000 1.051 509 K CA 1.554 57.764 56.287 -0.129 0.000 0.952 509 K CB -0.201 32.215 32.500 -0.139 0.000 0.736 509 K HN 0.650 nan 8.250 nan 0.000 0.453 510 T N -3.428 110.917 114.554 -0.350 0.000 3.060 510 T HA 0.199 4.555 4.350 0.010 0.000 0.249 510 T C 1.248 175.824 174.700 -0.207 0.000 1.079 510 T CA 0.272 62.124 62.100 -0.413 0.000 1.013 510 T CB 0.636 68.998 68.868 -0.844 0.000 0.975 510 T HN 0.267 nan 8.240 nan 0.000 0.518 511 G N 1.244 109.970 108.800 -0.123 0.000 2.132 511 G HA2 -0.218 3.747 3.960 0.010 0.000 0.228 511 G HA3 -0.218 3.747 3.960 0.010 0.000 0.228 511 G C -0.200 174.690 174.900 -0.016 0.000 1.000 511 G CA 0.007 45.075 45.100 -0.052 0.000 0.693 511 G HN 0.817 nan 8.290 nan 0.000 0.515 512 H N 0.788 119.797 119.070 -0.102 0.000 2.458 512 H HA 0.491 5.052 4.556 0.008 0.000 0.330 512 H C -2.285 173.022 175.328 -0.036 0.000 1.111 512 H CA -1.549 54.463 56.048 -0.059 0.000 1.245 512 H CB 1.907 31.642 29.762 -0.045 0.000 1.456 512 H HN 0.081 nan 8.280 nan 0.000 0.488 513 P HA -0.012 nan 4.420 nan 0.000 0.269 513 P C -0.785 176.595 177.300 0.134 0.000 1.209 513 P CA -0.260 62.851 63.100 0.018 0.000 0.776 513 P CB 0.601 32.248 31.700 -0.088 0.000 0.876 514 L N 3.241 124.472 121.223 0.013 0.000 2.313 514 L HA 0.306 4.652 4.340 0.010 0.000 0.283 514 L C -0.460 176.277 176.870 -0.221 0.000 1.013 514 L CA -0.426 54.371 54.840 -0.071 0.000 0.816 514 L CB 1.212 43.219 42.059 -0.087 0.000 1.236 514 L HN 0.199 nan 8.230 nan 0.000 0.419 515 Q N 6.657 126.314 119.800 -0.239 0.000 2.296 515 Q HA 0.366 4.711 4.340 0.010 0.000 0.262 515 Q C -2.265 173.443 176.000 -0.485 0.000 0.981 515 Q CA -1.757 53.871 55.803 -0.290 0.000 0.905 515 Q CB 0.756 29.362 28.738 -0.221 0.000 1.186 515 Q HN 0.469 nan 8.270 nan 0.000 0.399 516 P HA 0.281 nan 4.420 nan 0.000 0.276 516 P C -2.486 174.526 177.300 -0.481 0.000 1.261 516 P CA -1.663 60.873 63.100 -0.939 0.000 0.800 516 P CB -0.354 30.808 31.700 -0.895 0.000 1.066 517 P HA 0.037 nan 4.420 nan 0.000 0.266 517 P C -0.051 177.142 177.300 -0.178 0.000 1.193 517 P CA 0.002 63.011 63.100 -0.152 0.000 0.770 517 P CB 0.075 31.756 31.700 -0.033 0.000 0.836 518 L N 2.922 123.963 121.223 -0.305 0.000 2.485 518 L HA 0.316 4.662 4.340 0.010 0.000 0.275 518 L C 0.931 177.618 176.870 -0.306 0.000 1.207 518 L CA 0.575 55.099 54.840 -0.527 0.000 0.855 518 L CB -0.335 40.964 42.059 -1.267 0.000 1.114 518 L HN 0.479 nan 8.230 nan 0.000 0.485 519 G N 4.796 113.449 108.800 -0.245 0.000 2.569 519 G HA2 0.376 4.342 3.960 0.010 0.000 0.249 519 G HA3 0.376 4.342 3.960 0.010 0.000 0.249 519 G C -2.524 172.298 174.900 -0.129 0.000 1.216 519 G CA -0.872 44.145 45.100 -0.138 0.000 0.845 519 G HN 0.665 nan 8.290 nan 0.000 0.568 520 P HA 0.140 nan 4.420 nan 0.000 0.271 520 P C 0.096 177.363 177.300 -0.056 0.000 1.216 520 P CA -0.158 62.912 63.100 -0.050 0.000 0.776 520 P CB 0.761 32.450 31.700 -0.018 0.000 0.881 521 R N -1.163 119.308 120.500 -0.049 0.000 3.946 521 R HA -0.163 4.183 4.340 0.010 0.000 0.329 521 R C 0.398 176.662 176.300 -0.060 0.000 1.209 521 R CA 0.839 56.914 56.100 -0.042 0.000 0.909 521 R CB -1.527 28.757 30.300 -0.026 0.000 1.355 521 R HN 0.623 nan 8.270 nan 0.000 0.539 522 E N 1.110 121.250 120.200 -0.100 0.000 2.409 522 E HA 0.106 4.462 4.350 0.010 0.000 0.257 522 E C -2.035 174.508 176.600 -0.095 0.000 1.150 522 E CA -1.575 54.754 56.400 -0.119 0.000 0.942 522 E CB 0.351 29.926 29.700 -0.208 0.000 0.979 522 E HN -0.056 nan 8.360 nan 0.000 0.447 523 P HA -0.048 nan 4.420 nan 0.000 0.266 523 P C -0.333 176.955 177.300 -0.020 0.000 1.193 523 P CA 0.565 63.654 63.100 -0.019 0.000 0.770 523 P CB 0.437 32.141 31.700 0.007 0.000 0.836 524 S N -1.340 114.398 115.700 0.064 0.000 3.228 524 S HA -0.156 4.320 4.470 0.010 0.000 0.282 524 S C 0.501 175.179 174.600 0.131 0.000 1.286 524 S CA 1.206 59.526 58.200 0.200 0.000 1.066 524 S CB -2.441 61.025 63.200 0.442 0.000 1.277 524 S HN 0.812 nan 8.310 nan 0.000 0.661 525 S N 0.459 116.149 115.700 -0.017 0.000 2.713 525 S HA 0.895 5.371 4.470 0.010 0.000 0.283 525 S C -0.149 174.466 174.600 0.024 0.000 1.161 525 S CA -0.143 58.013 58.200 -0.074 0.000 0.999 525 S CB 2.136 65.244 63.200 -0.153 0.000 1.039 525 S HN 1.328 nan 8.310 nan 0.000 0.548 526 A N 1.061 123.903 122.820 0.036 0.000 2.435 526 A HA 0.783 5.109 4.320 0.010 0.000 0.304 526 A C 0.091 177.714 177.584 0.065 0.000 1.064 526 A CA -0.843 51.239 52.037 0.074 0.000 0.727 526 A CB 1.359 20.414 19.000 0.091 0.000 1.284 526 A HN 0.808 nan 8.150 nan 0.000 0.415 527 S N 0.000 115.742 115.700 0.070 0.000 2.498 527 S HA 0.000 4.476 4.470 0.010 0.000 0.327 527 S CA 0.000 58.238 58.200 0.063 0.000 1.107 527 S CB 0.000 63.229 63.200 0.048 0.000 0.593 527 S HN 0.000 nan 8.310 nan 0.000 0.517