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 3gz9_1_A DATA FIRST_RESID 207 DATA SEQUENCE QVADLKAFSK HIYNAYLKNF NMTKKKARSI LTGKAXXXAP FVIHDIETLW DATA SEQUENCE QAEKGLVWKX XXXGLPPYKE ISVHVFYRCQ CTTVETVREL TEFAKSIPSF DATA SEQUENCE GSLFLNDQVT LLKYGVHEAI FAMLASLVNK DGLLVANGSG FVTREFLRSL DATA SEQUENCE RKPFSDIIEP KFEFAVKFNA LELDDSDLAL FIAAIILCGD RPGLMNVPRV DATA SEQUENCE EAIQDTILRA LEFHLQANHP DAQYLFPKLL QKMADLRQLV TEHAQMMQRI DATA SEQUENCE KKTETETSLH PLLQEIYKD 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 175.889 176.000 -0.186 0.000 1.003 207 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 207 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 208 V N 2.568 122.348 119.914 -0.223 0.000 2.311 208 V HA -0.308 3.812 4.120 -0.000 0.000 0.256 208 V C 2.289 178.159 176.094 -0.373 0.000 1.077 208 V CA 2.957 65.020 62.300 -0.394 0.000 1.067 208 V CB -1.326 30.349 31.823 -0.247 0.000 0.659 208 V HN 0.492 nan 8.190 nan 0.000 0.451 209 A N -0.754 121.959 122.820 -0.178 0.000 1.970 209 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 209 A C 2.001 179.546 177.584 -0.065 0.000 1.170 209 A CA 1.308 53.287 52.037 -0.096 0.000 0.645 209 A CB -0.448 18.526 19.000 -0.043 0.000 0.816 209 A HN 0.558 nan 8.150 nan 0.000 0.447 210 D N 0.624 120.979 120.400 -0.075 0.000 2.103 210 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 210 D C 2.007 178.291 176.300 -0.026 0.000 0.997 210 D CA 1.435 55.409 54.000 -0.043 0.000 0.833 210 D CB -0.434 40.322 40.800 -0.073 0.000 0.961 210 D HN 0.416 nan 8.370 nan 0.000 0.447 211 L N 0.576 121.715 121.223 -0.140 0.000 2.013 211 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 211 L C 2.619 179.494 176.870 0.008 0.000 1.073 211 L CA 1.327 56.091 54.840 -0.126 0.000 0.753 211 L CB -0.422 41.424 42.059 -0.355 0.000 0.890 211 L HN 0.020 nan 8.230 nan 0.000 0.432 212 K N -0.230 120.121 120.400 -0.083 0.000 2.097 212 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 212 K C 2.031 178.719 176.600 0.147 0.000 1.049 212 K CA 1.349 57.695 56.287 0.098 0.000 0.933 212 K CB -0.052 32.501 32.500 0.090 0.000 0.717 212 K HN 0.312 nan 8.250 nan 0.000 0.442 213 A N -0.249 122.641 122.820 0.116 0.000 2.072 213 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 213 A C 1.796 179.494 177.584 0.191 0.000 1.156 213 A CA 0.461 52.578 52.037 0.134 0.000 0.701 213 A CB -0.419 18.635 19.000 0.090 0.000 0.816 213 A HN 0.423 nan 8.150 nan 0.000 0.458 214 F N 1.063 121.048 119.950 0.058 0.000 2.187 214 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 214 F C 2.416 178.292 175.800 0.127 0.000 1.091 214 F CA 1.763 59.813 58.000 0.083 0.000 1.308 214 F CB -0.075 38.949 39.000 0.041 0.000 1.030 214 F HN 0.187 nan 8.300 nan 0.000 0.487 215 S N 0.385 116.255 115.700 0.283 0.000 2.382 215 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 215 S C 2.001 176.671 174.600 0.117 0.000 1.027 215 S CA 1.199 59.492 58.200 0.155 0.000 0.991 215 S CB -0.361 62.923 63.200 0.139 0.000 0.823 215 S HN 0.343 nan 8.310 nan 0.000 0.469 216 K N 0.237 120.737 120.400 0.166 0.000 2.025 216 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 216 K C 2.178 178.875 176.600 0.162 0.000 1.049 216 K CA 1.470 57.874 56.287 0.195 0.000 0.933 216 K CB -0.259 32.346 32.500 0.174 0.000 0.714 216 K HN 0.415 nan 8.250 nan 0.000 0.438 217 H N 0.698 119.781 119.070 0.023 0.000 2.387 217 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 217 H C 1.815 177.126 175.328 -0.028 0.000 1.090 217 H CA 1.692 57.721 56.048 -0.032 0.000 1.332 217 H CB -0.012 29.689 29.762 -0.101 0.000 1.386 217 H HN 0.133 nan 8.280 nan 0.000 0.516 218 I N -0.686 119.829 120.570 -0.091 0.000 2.286 218 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 218 I C 1.917 178.167 176.117 0.222 0.000 1.104 218 I CA 0.910 62.196 61.300 -0.024 0.000 1.397 218 I CB -0.349 37.630 38.000 -0.036 0.000 1.072 218 I HN 0.310 nan 8.210 nan 0.000 0.417 219 Y N 2.377 122.688 120.300 0.017 0.000 2.207 219 Y HA -0.287 4.262 4.550 -0.000 0.000 0.287 219 Y C 2.341 178.298 175.900 0.095 0.000 1.156 219 Y CA 1.471 59.583 58.100 0.020 0.000 1.182 219 Y CB -0.634 37.809 38.460 -0.028 0.000 0.979 219 Y HN 0.226 nan 8.280 nan 0.000 0.521 220 N N 0.153 118.824 118.700 -0.049 0.000 2.142 220 N HA -0.110 4.629 4.740 -0.000 0.000 0.186 220 N C 2.055 177.523 175.510 -0.071 0.000 1.023 220 N CA 1.461 54.422 53.050 -0.147 0.000 0.852 220 N CB -0.721 37.692 38.487 -0.123 0.000 0.998 220 N HN 0.441 nan 8.380 nan 0.000 0.424 221 A N 0.190 122.977 122.820 -0.055 0.000 1.902 221 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 221 A C 2.167 179.908 177.584 0.263 0.000 1.181 221 A CA 1.198 53.250 52.037 0.025 0.000 0.623 221 A CB -1.002 17.956 19.000 -0.070 0.000 0.818 221 A HN 0.482 nan 8.150 nan 0.000 0.443 222 Y N 0.473 120.927 120.300 0.256 0.000 2.089 222 Y HA -0.173 4.377 4.550 -0.000 0.000 0.282 222 Y C 2.020 177.978 175.900 0.097 0.000 1.139 222 Y CA 1.911 60.113 58.100 0.170 0.000 1.123 222 Y CB -0.308 38.268 38.460 0.193 0.000 0.980 222 Y HN 0.192 nan 8.280 nan 0.000 0.493 223 L N 0.810 122.220 121.223 0.312 0.000 2.129 223 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 223 L C 2.528 179.383 176.870 -0.026 0.000 1.087 223 L CA 2.109 57.005 54.840 0.094 0.000 0.757 223 L CB -0.613 41.392 42.059 -0.091 0.000 0.896 223 L HN 0.294 nan 8.230 nan 0.000 0.434 224 K N -0.285 120.082 120.400 -0.055 0.000 2.217 224 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 224 K C 1.608 178.117 176.600 -0.152 0.000 1.051 224 K CA 1.124 57.357 56.287 -0.091 0.000 0.952 224 K CB 0.201 32.651 32.500 -0.085 0.000 0.736 224 K HN 0.307 nan 8.250 nan 0.000 0.453 225 N N -0.805 117.728 118.700 -0.278 0.000 2.273 225 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 225 N C -0.838 174.294 175.510 -0.630 0.000 1.132 225 N CA 0.136 52.906 53.050 -0.467 0.000 0.887 225 N CB 0.641 38.763 38.487 -0.610 0.000 1.048 225 N HN -0.034 nan 8.380 nan 0.000 0.490 226 F N 1.397 121.197 119.950 -0.249 0.000 2.427 226 F HA 0.393 4.920 4.527 -0.000 0.000 0.346 226 F C 1.518 177.205 175.800 -0.188 0.000 1.120 226 F CA -0.966 56.856 58.000 -0.297 0.000 1.033 226 F CB 1.018 39.679 39.000 -0.564 0.000 1.126 226 F HN -0.232 nan 8.300 nan 0.000 0.462 227 N N 1.653 120.373 118.700 0.034 0.000 2.381 227 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 227 N C 0.084 175.607 175.510 0.021 0.000 1.025 227 N CA 0.874 53.931 53.050 0.013 0.000 0.888 227 N CB 0.056 38.553 38.487 0.015 0.000 0.965 227 N HN 0.509 nan 8.380 nan 0.000 0.438 228 M N -0.068 119.548 119.600 0.027 0.000 2.464 228 M HA 0.249 4.729 4.480 -0.000 0.000 0.308 228 M C -0.788 175.520 176.300 0.014 0.000 1.127 228 M CA -0.473 54.839 55.300 0.020 0.000 0.913 228 M CB 2.035 34.646 32.600 0.018 0.000 1.689 228 M HN -0.016 nan 8.290 nan 0.000 0.445 229 T N 0.054 114.644 114.554 0.061 0.000 2.930 229 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 229 T C 0.512 175.285 174.700 0.122 0.000 1.052 229 T CA -0.910 61.269 62.100 0.131 0.000 1.017 229 T CB 1.619 70.606 68.868 0.197 0.000 1.137 229 T HN 0.840 nan 8.240 nan 0.000 0.511 230 K N 0.329 120.822 120.400 0.154 0.000 2.283 230 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 230 K C 2.090 178.745 176.600 0.092 0.000 1.048 230 K CA 0.925 57.278 56.287 0.111 0.000 0.948 230 K CB -0.064 32.500 32.500 0.107 0.000 0.742 230 K HN 0.671 nan 8.250 nan 0.000 0.458 231 K N 1.275 121.740 120.400 0.108 0.000 2.001 231 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 231 K C 2.122 178.764 176.600 0.070 0.000 1.048 231 K CA 1.616 57.954 56.287 0.085 0.000 0.932 231 K CB -0.060 32.502 32.500 0.102 0.000 0.715 231 K HN -0.003 nan 8.250 nan 0.000 0.437 232 K N 0.172 120.617 120.400 0.075 0.000 2.057 232 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 232 K C 1.994 178.626 176.600 0.053 0.000 1.050 232 K CA 1.200 57.521 56.287 0.056 0.000 0.935 232 K CB -0.217 32.314 32.500 0.051 0.000 0.715 232 K HN 0.226 nan 8.250 nan 0.000 0.439 233 A N 1.501 124.359 122.820 0.063 0.000 1.883 233 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 233 A C 2.114 179.736 177.584 0.064 0.000 1.186 233 A CA 1.600 53.679 52.037 0.069 0.000 0.624 233 A CB -0.502 18.546 19.000 0.079 0.000 0.822 233 A HN 0.236 nan 8.150 nan 0.000 0.444 234 R N 0.394 120.928 120.500 0.058 0.000 2.115 234 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 234 R C 2.669 178.988 176.300 0.031 0.000 1.111 234 R CA 1.601 57.728 56.100 0.045 0.000 0.976 234 R CB -0.967 29.357 30.300 0.039 0.000 0.870 234 R HN 0.746 nan 8.270 nan 0.000 0.445 235 S N -0.235 115.482 115.700 0.030 0.000 2.377 235 S HA -0.022 4.448 4.470 -0.000 0.000 0.223 235 S C 2.092 176.699 174.600 0.012 0.000 1.030 235 S CA 0.711 58.922 58.200 0.018 0.000 0.970 235 S CB -0.393 62.819 63.200 0.019 0.000 0.830 235 S HN 0.205 nan 8.310 nan 0.000 0.473 236 I N 1.722 122.304 120.570 0.019 0.000 2.118 236 I HA -0.206 3.964 4.170 -0.000 0.000 0.241 236 I C 2.452 178.565 176.117 -0.006 0.000 1.070 236 I CA 1.575 62.881 61.300 0.011 0.000 1.327 236 I CB -0.470 37.546 38.000 0.027 0.000 1.034 236 I HN 0.289 nan 8.210 nan 0.000 0.405 237 L N 0.207 121.437 121.223 0.010 0.000 2.265 237 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 237 L C 2.506 179.356 176.870 -0.033 0.000 1.117 237 L CA 1.781 56.614 54.840 -0.012 0.000 0.782 237 L CB -0.770 41.318 42.059 0.049 0.000 0.914 237 L HN 0.490 nan 8.230 nan 0.000 0.441 238 T N -4.539 110.005 114.554 -0.017 0.000 3.044 238 T HA 0.223 4.572 4.350 -0.000 0.000 0.250 238 T C 1.316 175.998 174.700 -0.030 0.000 1.081 238 T CA 0.392 62.479 62.100 -0.022 0.000 1.040 238 T CB 0.520 69.382 68.868 -0.009 0.000 0.962 238 T HN 0.380 nan 8.240 nan 0.000 0.506 239 G N 1.379 110.161 108.800 -0.031 0.000 2.248 239 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.252 239 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.252 239 G C 0.424 175.313 174.900 -0.018 0.000 1.085 239 G CA 0.318 45.401 45.100 -0.030 0.000 0.845 239 G HN 0.512 nan 8.290 nan 0.000 0.494 240 K N -0.138 120.256 120.400 -0.010 0.000 2.168 240 K HA 0.605 4.925 4.320 -0.000 0.000 0.201 240 K C 1.943 178.542 176.600 -0.003 0.000 1.049 240 K CA 1.250 57.533 56.287 -0.005 0.000 0.974 240 K CB 0.142 32.641 32.500 -0.000 0.000 0.792 240 K HN 0.790 nan 8.250 nan 0.000 0.463 246 P HA 0.402 nan 4.420 nan 0.000 0.271 246 P C -0.753 176.623 177.300 0.126 0.000 1.216 246 P CA 0.097 63.241 63.100 0.073 0.000 0.771 246 P CB 0.210 31.959 31.700 0.082 0.000 0.864 247 F N 3.872 123.827 119.950 0.007 0.000 2.541 247 F HA 0.078 4.605 4.527 -0.000 0.000 0.378 247 F C 0.048 175.899 175.800 0.085 0.000 1.068 247 F CA -0.376 57.639 58.000 0.025 0.000 1.199 247 F CB 0.429 39.425 39.000 -0.008 0.000 1.091 247 F HN 0.057 nan 8.300 nan 0.000 0.555 248 V N 8.851 128.459 119.914 -0.510 0.000 2.405 248 V HA 0.089 4.209 4.120 -0.000 0.000 0.264 248 V C 0.381 176.249 176.094 -0.377 0.000 1.048 248 V CA -0.323 61.812 62.300 -0.275 0.000 0.966 248 V CB 0.095 31.837 31.823 -0.134 0.000 1.015 248 V HN 0.505 nan 8.190 nan 0.000 0.477 249 I N 6.799 127.289 120.570 -0.134 0.000 2.337 249 I HA 0.287 4.456 4.170 -0.000 0.000 0.291 249 I C 1.048 177.087 176.117 -0.130 0.000 1.046 249 I CA 0.278 61.514 61.300 -0.106 0.000 1.324 249 I CB 0.225 38.257 38.000 0.054 0.000 1.409 249 I HN 0.825 nan 8.210 nan 0.000 0.494 250 H N 3.593 122.368 119.070 -0.490 0.000 3.566 250 H HA 0.328 4.884 4.556 -0.000 0.000 0.259 250 H C -1.165 173.638 175.328 -0.876 0.000 1.184 250 H CA -0.433 55.278 56.048 -0.563 0.000 1.107 250 H CB 0.257 29.901 29.762 -0.197 0.000 1.726 250 H HN 0.613 nan 8.280 nan 0.000 0.743 251 D N -0.515 119.108 120.400 -1.294 0.000 2.809 251 D HA 0.111 4.750 4.640 -0.000 0.000 0.336 251 D C 0.795 176.813 176.300 -0.470 0.000 1.367 251 D CA -0.578 52.922 54.000 -0.834 0.000 0.815 251 D CB 0.221 40.696 40.800 -0.543 0.000 1.381 251 D HN -0.057 nan 8.370 nan 0.000 0.471 252 I N -0.187 120.293 120.570 -0.150 0.000 2.163 252 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 252 I C 2.262 178.422 176.117 0.071 0.000 1.085 252 I CA 1.388 62.702 61.300 0.024 0.000 1.347 252 I CB -0.104 37.946 38.000 0.084 0.000 1.044 252 I HN 0.497 nan 8.210 nan 0.000 0.408 253 E N 0.665 120.878 120.200 0.022 0.000 2.107 253 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 253 E C 2.191 178.916 176.600 0.209 0.000 0.982 253 E CA 2.021 58.489 56.400 0.114 0.000 0.809 253 E CB -0.037 29.687 29.700 0.039 0.000 0.756 253 E HN 0.580 nan 8.360 nan 0.000 0.459 254 T N -0.025 114.572 114.554 0.072 0.000 2.821 254 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 254 T C 2.036 176.924 174.700 0.313 0.000 1.046 254 T CA 1.083 63.312 62.100 0.214 0.000 1.139 254 T CB -0.454 68.346 68.868 -0.113 0.000 0.871 254 T HN 0.091 nan 8.240 nan 0.000 0.454 255 L N -0.075 121.231 121.223 0.138 0.000 2.042 255 L HA 0.102 4.442 4.340 -0.000 0.000 0.210 255 L C 2.251 179.304 176.870 0.304 0.000 1.076 255 L CA 1.414 56.370 54.840 0.193 0.000 0.749 255 L CB -1.302 40.768 42.059 0.019 0.000 0.893 255 L HN 0.514 nan 8.230 nan 0.000 0.432 256 W N 0.203 121.612 121.300 0.182 0.000 2.355 256 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 256 W C 2.540 179.156 176.519 0.161 0.000 1.206 256 W CA 1.889 59.347 57.345 0.189 0.000 1.284 256 W CB -0.178 29.369 29.460 0.146 0.000 1.145 256 W HN 0.226 nan 8.180 nan 0.000 0.502 257 Q N 0.182 120.208 119.800 0.377 0.000 2.002 257 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 257 Q C 2.390 178.292 176.000 -0.164 0.000 0.988 257 Q CA 2.067 57.925 55.803 0.091 0.000 0.843 257 Q CB -1.473 27.398 28.738 0.221 0.000 0.908 257 Q HN 0.417 nan 8.270 nan 0.000 0.420 258 A N 1.394 124.255 122.820 0.069 0.000 1.948 258 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 258 A C 1.841 179.509 177.584 0.140 0.000 1.177 258 A CA 1.817 53.905 52.037 0.086 0.000 0.636 258 A CB -0.475 18.771 19.000 0.410 0.000 0.815 258 A HN 0.419 nan 8.150 nan 0.000 0.449 259 E N -1.308 119.006 120.200 0.189 0.000 2.435 259 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 259 E C 1.281 177.824 176.600 -0.096 0.000 1.029 259 E CA 0.658 57.180 56.400 0.203 0.000 0.865 259 E CB 0.118 29.895 29.700 0.128 0.000 0.833 259 E HN 0.484 nan 8.360 nan 0.000 0.510 260 K N -0.265 119.923 120.400 -0.353 0.000 2.504 260 K HA 0.046 4.366 4.320 -0.000 0.000 0.199 260 K C 0.685 177.131 176.600 -0.256 0.000 1.028 260 K CA 0.749 56.749 56.287 -0.478 0.000 1.164 260 K CB 0.116 32.024 32.500 -0.986 0.000 0.877 260 K HN 0.120 nan 8.250 nan 0.000 0.508 261 G N -0.448 108.260 108.800 -0.153 0.000 2.316 261 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 261 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 261 G C 0.518 175.330 174.900 -0.147 0.000 0.999 261 G CA 0.077 45.111 45.100 -0.111 0.000 0.649 261 G HN 0.185 nan 8.290 nan 0.000 0.489 262 L N 0.571 121.663 121.223 -0.218 0.000 2.191 262 L HA 0.195 4.535 4.340 -0.000 0.000 0.212 262 L C 2.514 179.227 176.870 -0.262 0.000 1.103 262 L CA 2.427 57.102 54.840 -0.276 0.000 0.769 262 L CB -0.064 41.699 42.059 -0.494 0.000 0.908 262 L HN 0.366 nan 8.230 nan 0.000 0.438 263 V N -4.340 115.391 119.914 -0.306 0.000 3.141 263 V HA 0.111 4.231 4.120 -0.000 0.000 0.225 263 V C 0.135 175.772 176.094 -0.762 0.000 1.352 263 V CA -0.403 61.548 62.300 -0.581 0.000 1.316 263 V CB 0.365 31.675 31.823 -0.855 0.000 1.126 263 V HN 0.088 nan 8.190 nan 0.000 0.493 264 W N 1.149 122.435 121.300 -0.024 0.000 2.647 264 W HA 0.583 5.243 4.660 -0.000 0.000 0.353 264 W C -0.015 176.475 176.519 -0.048 0.000 1.080 264 W CA -0.908 56.424 57.345 -0.022 0.000 1.208 264 W CB 1.166 30.623 29.460 -0.005 0.000 1.396 264 W HN 0.028 nan 8.180 nan 0.000 0.573 271 L N 2.187 123.409 121.223 -0.001 0.000 2.330 271 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 271 L C -2.184 174.646 176.870 -0.067 0.000 1.013 271 L CA -1.916 52.911 54.840 -0.022 0.000 0.816 271 L CB 1.917 44.035 42.059 0.099 0.000 1.287 271 L HN 0.130 nan 8.230 nan 0.000 0.435 272 P HA 0.089 nan 4.420 nan 0.000 0.265 272 P C -2.486 174.809 177.300 -0.008 0.000 1.187 272 P CA -0.755 62.225 63.100 -0.200 0.000 0.766 272 P CB -0.448 30.993 31.700 -0.432 0.000 0.820 273 P HA -0.028 nan 4.420 nan 0.000 0.266 273 P C -0.894 176.460 177.300 0.090 0.000 1.186 273 P CA 0.659 63.695 63.100 -0.107 0.000 0.767 273 P CB -0.065 31.577 31.700 -0.097 0.000 0.820 274 Y N -0.991 119.381 120.300 0.120 0.000 2.638 274 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 274 Y C 0.747 176.676 175.900 0.048 0.000 1.084 274 Y CA -1.034 57.142 58.100 0.127 0.000 1.068 274 Y CB 1.476 39.986 38.460 0.083 0.000 1.294 274 Y HN 0.121 nan 8.280 nan 0.000 0.480 275 K N -0.158 120.363 120.400 0.202 0.000 2.438 275 K HA 0.182 4.502 4.320 -0.000 0.000 0.206 275 K C -0.858 175.839 176.600 0.161 0.000 1.081 275 K CA 0.208 56.561 56.287 0.110 0.000 1.053 275 K CB 1.040 33.580 32.500 0.067 0.000 0.908 275 K HN 0.876 nan 8.250 nan 0.000 0.556 276 E N -0.568 119.768 120.200 0.226 0.000 2.430 276 E HA 0.128 4.478 4.350 -0.000 0.000 0.279 276 E C 0.137 176.805 176.600 0.114 0.000 1.003 276 E CA -0.677 55.813 56.400 0.150 0.000 0.801 276 E CB 0.706 30.443 29.700 0.062 0.000 1.313 276 E HN -0.190 nan 8.360 nan 0.000 0.459 277 I N 1.559 122.176 120.570 0.078 0.000 2.361 277 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 277 I C 1.696 177.730 176.117 -0.138 0.000 1.133 277 I CA 1.660 62.981 61.300 0.035 0.000 1.413 277 I CB -0.511 37.558 38.000 0.115 0.000 1.073 277 I HN 0.629 nan 8.210 nan 0.000 0.424 278 S N -0.262 115.309 115.700 -0.214 0.000 2.356 278 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 278 S C 2.111 176.201 174.600 -0.851 0.000 1.032 278 S CA 1.572 59.489 58.200 -0.471 0.000 1.005 278 S CB -0.543 62.443 63.200 -0.357 0.000 0.867 278 S HN 0.368 nan 8.310 nan 0.000 0.449 279 V N 1.515 120.996 119.914 -0.723 0.000 2.343 279 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 279 V C 2.188 177.882 176.094 -0.667 0.000 1.051 279 V CA 2.016 63.857 62.300 -0.764 0.000 1.036 279 V CB -0.835 30.723 31.823 -0.443 0.000 0.654 279 V HN 0.630 nan 8.190 nan 0.000 0.451 280 H N -0.300 118.394 119.070 -0.627 0.000 2.290 280 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 280 H C 2.274 177.349 175.328 -0.422 0.000 1.087 280 H CA 1.922 57.517 56.048 -0.755 0.000 1.291 280 H CB 0.168 29.318 29.762 -1.020 0.000 1.369 280 H HN 0.239 nan 8.280 nan 0.000 0.492 281 V N 0.735 120.488 119.914 -0.268 0.000 2.343 281 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 281 V C 2.272 178.308 176.094 -0.095 0.000 1.051 281 V CA 1.767 63.942 62.300 -0.210 0.000 1.036 281 V CB -0.866 30.829 31.823 -0.213 0.000 0.654 281 V HN 0.407 nan 8.190 nan 0.000 0.451 282 F N 0.495 120.228 119.950 -0.362 0.000 2.120 282 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 282 F C 2.224 177.999 175.800 -0.042 0.000 1.095 282 F CA 1.754 59.609 58.000 -0.240 0.000 1.249 282 F CB -0.498 38.207 39.000 -0.492 0.000 0.995 282 F HN 0.217 nan 8.300 nan 0.000 0.480 283 Y N 0.070 120.331 120.300 -0.064 0.000 2.314 283 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 283 Y C 2.590 178.404 175.900 -0.143 0.000 1.129 283 Y CA 0.773 58.793 58.100 -0.134 0.000 1.201 283 Y CB -0.917 37.535 38.460 -0.013 0.000 0.999 283 Y HN -0.010 nan 8.280 nan 0.000 0.541 284 R N -0.790 119.719 120.500 0.016 0.000 2.081 284 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 284 R C 2.277 178.526 176.300 -0.085 0.000 1.131 284 R CA 1.477 57.498 56.100 -0.131 0.000 0.960 284 R CB -1.136 29.027 30.300 -0.229 0.000 0.856 284 R HN 0.342 nan 8.270 nan 0.000 0.436 285 C N 0.869 120.143 119.300 -0.043 0.000 2.398 285 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 285 C C 2.674 177.648 174.990 -0.027 0.000 1.222 285 C CA 0.806 59.820 59.018 -0.006 0.000 1.746 285 C CB -0.919 26.843 27.740 0.036 0.000 2.039 285 C HN 0.532 nan 8.230 nan 0.000 0.470 286 Q N -0.865 118.880 119.800 -0.091 0.000 2.181 286 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 286 Q C 2.352 178.314 176.000 -0.062 0.000 0.980 286 Q CA 1.732 57.494 55.803 -0.068 0.000 0.862 286 Q CB -0.336 28.352 28.738 -0.083 0.000 0.905 286 Q HN 0.745 nan 8.270 nan 0.000 0.429 287 C N -0.004 119.261 119.300 -0.059 0.000 2.453 287 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 287 C C 2.811 177.768 174.990 -0.054 0.000 1.262 287 C CA 1.199 60.175 59.018 -0.070 0.000 1.718 287 C CB -0.942 26.731 27.740 -0.111 0.000 2.031 287 C HN 0.571 nan 8.230 nan 0.000 0.480 288 T N 0.352 114.893 114.554 -0.023 0.000 2.720 288 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 288 T C 1.774 176.463 174.700 -0.019 0.000 1.037 288 T CA 2.202 64.311 62.100 0.016 0.000 1.144 288 T CB -0.468 68.427 68.868 0.046 0.000 0.864 288 T HN 0.591 nan 8.240 nan 0.000 0.444 289 T N 1.567 116.097 114.554 -0.039 0.000 2.812 289 T HA -0.028 4.322 4.350 -0.000 0.000 0.264 289 T C 2.193 176.812 174.700 -0.135 0.000 1.042 289 T CA 0.745 62.799 62.100 -0.076 0.000 1.140 289 T CB -0.392 68.463 68.868 -0.022 0.000 0.870 289 T HN 0.146 nan 8.240 nan 0.000 0.445 290 V N 1.468 121.285 119.914 -0.161 0.000 2.358 290 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 290 V C 2.613 178.621 176.094 -0.144 0.000 1.047 290 V CA 1.771 63.931 62.300 -0.233 0.000 1.035 290 V CB -0.546 31.018 31.823 -0.431 0.000 0.658 290 V HN 0.393 nan 8.190 nan 0.000 0.452 291 E N 0.788 120.935 120.200 -0.088 0.000 2.085 291 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 291 E C 2.130 178.711 176.600 -0.032 0.000 0.994 291 E CA 2.214 58.590 56.400 -0.040 0.000 0.801 291 E CB -0.581 29.123 29.700 0.006 0.000 0.743 291 E HN 0.589 nan 8.360 nan 0.000 0.453 292 T N -0.238 114.293 114.554 -0.038 0.000 2.867 292 T HA -0.069 4.280 4.350 -0.000 0.000 0.268 292 T C 1.856 176.532 174.700 -0.039 0.000 1.057 292 T CA 1.105 63.192 62.100 -0.021 0.000 1.136 292 T CB -0.194 68.643 68.868 -0.052 0.000 0.874 292 T HN 0.011 nan 8.240 nan 0.000 0.466 293 V N 1.842 121.694 119.914 -0.103 0.000 2.515 293 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 293 V C 2.640 178.691 176.094 -0.071 0.000 1.058 293 V CA 1.661 63.889 62.300 -0.120 0.000 1.064 293 V CB -0.610 31.109 31.823 -0.173 0.000 0.675 293 V HN 0.441 nan 8.190 nan 0.000 0.461 294 R N 0.617 121.078 120.500 -0.065 0.000 2.062 294 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 294 R C 2.115 178.381 176.300 -0.057 0.000 1.128 294 R CA 1.897 57.964 56.100 -0.055 0.000 0.960 294 R CB -0.287 29.983 30.300 -0.051 0.000 0.855 294 R HN 0.581 nan 8.270 nan 0.000 0.432 295 E N 0.882 121.051 120.200 -0.052 0.000 2.106 295 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 295 E C 2.205 178.720 176.600 -0.141 0.000 0.984 295 E CA 1.178 57.500 56.400 -0.130 0.000 0.806 295 E CB -0.122 29.518 29.700 -0.099 0.000 0.750 295 E HN 0.348 nan 8.360 nan 0.000 0.458 296 L N 0.940 122.213 121.223 0.083 0.000 2.042 296 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 296 L C 2.570 179.471 176.870 0.053 0.000 1.076 296 L CA 1.380 56.327 54.840 0.177 0.000 0.749 296 L CB -0.605 41.525 42.059 0.120 0.000 0.893 296 L HN 0.191 nan 8.230 nan 0.000 0.432 297 T N -1.094 113.448 114.554 -0.019 0.000 2.720 297 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 297 T C 1.760 176.412 174.700 -0.080 0.000 1.037 297 T CA 1.265 63.337 62.100 -0.048 0.000 1.144 297 T CB -0.126 68.728 68.868 -0.023 0.000 0.864 297 T HN 0.302 nan 8.240 nan 0.000 0.444 298 E N 0.549 120.696 120.200 -0.088 0.000 2.107 298 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 298 E C 1.880 178.402 176.600 -0.130 0.000 0.982 298 E CA 0.500 56.836 56.400 -0.107 0.000 0.809 298 E CB -0.528 29.098 29.700 -0.124 0.000 0.756 298 E HN 0.510 nan 8.360 nan 0.000 0.459 299 F N 2.112 121.864 119.950 -0.329 0.000 2.065 299 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 299 F C 2.243 177.890 175.800 -0.254 0.000 1.112 299 F CA 1.827 59.642 58.000 -0.308 0.000 1.212 299 F CB -0.593 38.221 39.000 -0.310 0.000 0.975 299 F HN -0.010 nan 8.300 nan 0.000 0.476 300 A N 0.386 122.909 122.820 -0.494 0.000 1.902 300 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 300 A C 2.210 179.373 177.584 -0.702 0.000 1.181 300 A CA 1.707 53.173 52.037 -0.952 0.000 0.623 300 A CB -0.804 17.441 19.000 -1.258 0.000 0.818 300 A HN 0.479 nan 8.150 nan 0.000 0.443 301 K N 0.351 120.566 120.400 -0.309 0.000 2.442 301 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 301 K C 1.244 177.819 176.600 -0.041 0.000 1.045 301 K CA 1.320 57.601 56.287 -0.009 0.000 0.937 301 K CB -0.134 32.380 32.500 0.023 0.000 0.757 301 K HN 0.495 nan 8.250 nan 0.000 0.474 302 S N 0.245 115.833 115.700 -0.188 0.000 2.539 302 S HA 0.190 4.660 4.470 -0.000 0.000 0.221 302 S C 0.635 175.149 174.600 -0.144 0.000 0.987 302 S CA -0.344 57.777 58.200 -0.133 0.000 0.929 302 S CB 0.303 63.396 63.200 -0.178 0.000 0.832 302 S HN 0.121 nan 8.310 nan 0.000 0.492 303 I N 3.243 123.634 120.570 -0.297 0.000 2.588 303 I HA 0.146 4.315 4.170 -0.000 0.000 0.283 303 I C -2.503 173.616 176.117 0.003 0.000 1.119 303 I CA -2.276 58.886 61.300 -0.229 0.000 1.419 303 I CB 0.365 38.171 38.000 -0.324 0.000 1.394 303 I HN -0.181 nan 8.210 nan 0.000 0.562 304 P HA -0.081 nan 4.420 nan 0.000 0.256 304 P C 0.323 177.708 177.300 0.142 0.000 1.189 304 P CA 0.790 63.934 63.100 0.073 0.000 0.808 304 P CB 0.199 31.985 31.700 0.143 0.000 0.793 305 S N 1.454 117.213 115.700 0.098 0.000 3.171 305 S HA -0.287 4.183 4.470 -0.000 0.000 0.279 305 S C 0.916 175.570 174.600 0.090 0.000 1.294 305 S CA 0.710 58.953 58.200 0.072 0.000 1.077 305 S CB -2.997 60.240 63.200 0.061 0.000 1.298 305 S HN 0.345 nan 8.310 nan 0.000 0.666 306 F N 2.618 122.561 119.950 -0.012 0.000 2.146 306 F HA 0.280 4.807 4.527 -0.000 0.000 0.298 306 F C 2.316 178.099 175.800 -0.029 0.000 1.096 306 F CA 1.960 59.947 58.000 -0.022 0.000 1.275 306 F CB -0.868 38.099 39.000 -0.054 0.000 1.008 306 F HN 0.383 nan 8.300 nan 0.000 0.480 307 G N -0.979 107.899 108.800 0.131 0.000 2.470 307 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 307 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 307 G C 1.547 176.401 174.900 -0.077 0.000 1.121 307 G CA 0.935 46.065 45.100 0.050 0.000 0.766 307 G HN 0.499 nan 8.290 nan 0.000 0.553 308 S N -0.579 115.061 115.700 -0.101 0.000 2.556 308 S HA 0.389 4.859 4.470 -0.000 0.000 0.216 308 S C 0.889 175.366 174.600 -0.205 0.000 0.970 308 S CA -0.618 57.498 58.200 -0.140 0.000 0.912 308 S CB -0.085 63.057 63.200 -0.095 0.000 0.790 308 S HN 0.164 nan 8.310 nan 0.000 0.504 309 L N 1.009 122.088 121.223 -0.239 0.000 2.476 309 L HA 0.386 4.726 4.340 -0.000 0.000 0.255 309 L C 0.486 177.224 176.870 -0.219 0.000 1.218 309 L CA -0.839 53.865 54.840 -0.226 0.000 0.819 309 L CB 0.127 42.013 42.059 -0.288 0.000 1.119 309 L HN 0.191 nan 8.230 nan 0.000 0.485 310 F N 0.454 120.332 119.950 -0.120 0.000 2.563 310 F HA -0.098 4.429 4.527 -0.000 0.000 0.363 310 F C 1.155 176.889 175.800 -0.110 0.000 1.123 310 F CA -0.106 57.839 58.000 -0.092 0.000 1.307 310 F CB 0.664 39.627 39.000 -0.061 0.000 1.115 310 F HN 0.341 nan 8.300 nan 0.000 0.592 311 L N 4.193 125.579 121.223 0.272 0.000 2.127 311 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 311 L C 1.861 178.769 176.870 0.063 0.000 1.089 311 L CA 2.181 57.078 54.840 0.095 0.000 0.757 311 L CB -0.828 41.295 42.059 0.106 0.000 0.899 311 L HN 0.753 nan 8.230 nan 0.000 0.434 312 N N -2.033 116.719 118.700 0.086 0.000 2.244 312 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 312 N C 1.280 176.812 175.510 0.036 0.000 1.016 312 N CA 1.260 54.332 53.050 0.037 0.000 0.866 312 N CB -0.406 38.078 38.487 -0.006 0.000 0.980 312 N HN 0.262 nan 8.380 nan 0.000 0.430 313 D N 0.550 120.973 120.400 0.038 0.000 2.149 313 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 313 D C 1.960 178.234 176.300 -0.044 0.000 0.972 313 D CA 0.733 54.739 54.000 0.011 0.000 0.835 313 D CB -0.209 40.596 40.800 0.008 0.000 0.966 313 D HN 0.420 nan 8.370 nan 0.000 0.476 314 Q N 0.152 119.866 119.800 -0.144 0.000 2.061 314 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 314 Q C 2.304 178.363 176.000 0.099 0.000 0.984 314 Q CA 1.037 56.716 55.803 -0.207 0.000 0.846 314 Q CB -0.039 28.546 28.738 -0.256 0.000 0.902 314 Q HN 0.158 nan 8.270 nan 0.000 0.421 315 V N 0.379 120.331 119.914 0.063 0.000 2.343 315 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 315 V C 2.215 178.346 176.094 0.063 0.000 1.051 315 V CA 2.150 64.490 62.300 0.065 0.000 1.036 315 V CB -0.774 31.071 31.823 0.037 0.000 0.654 315 V HN 0.439 nan 8.190 nan 0.000 0.451 316 T N 0.332 114.938 114.554 0.088 0.000 2.708 316 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 316 T C 1.885 176.716 174.700 0.218 0.000 1.037 316 T CA 1.558 63.757 62.100 0.166 0.000 1.146 316 T CB -0.283 68.693 68.868 0.180 0.000 0.865 316 T HN 0.273 nan 8.240 nan 0.000 0.435 317 L N 0.331 121.663 121.223 0.181 0.000 2.012 317 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 317 L C 2.504 179.479 176.870 0.176 0.000 1.073 317 L CA 1.356 56.322 54.840 0.210 0.000 0.748 317 L CB -0.646 41.582 42.059 0.282 0.000 0.891 317 L HN 0.280 nan 8.230 nan 0.000 0.431 318 L N -0.318 121.005 121.223 0.166 0.000 2.017 318 L HA -0.239 4.100 4.340 -0.000 0.000 0.208 318 L C 2.656 179.496 176.870 -0.050 0.000 1.073 318 L CA 1.290 56.164 54.840 0.057 0.000 0.745 318 L CB -0.642 41.454 42.059 0.061 0.000 0.894 318 L HN 0.225 nan 8.230 nan 0.000 0.432 319 K N -0.040 120.296 120.400 -0.107 0.000 2.049 319 K HA -0.277 4.043 4.320 -0.000 0.000 0.219 319 K C 2.080 178.442 176.600 -0.397 0.000 1.056 319 K CA 2.345 58.440 56.287 -0.319 0.000 0.946 319 K CB -0.331 31.870 32.500 -0.499 0.000 0.723 319 K HN 0.180 nan 8.250 nan 0.000 0.453 320 Y N -1.217 119.075 120.300 -0.013 0.000 2.519 320 Y HA 0.145 4.695 4.550 -0.000 0.000 0.287 320 Y C 2.142 178.026 175.900 -0.027 0.000 1.128 320 Y CA 0.853 58.944 58.100 -0.016 0.000 1.282 320 Y CB 0.291 38.748 38.460 -0.004 0.000 1.027 320 Y HN 0.255 nan 8.280 nan 0.000 0.551 321 G N -0.834 108.009 108.800 0.070 0.000 3.020 321 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 321 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 321 G C 1.474 176.321 174.900 -0.090 0.000 1.144 321 G CA 0.644 45.746 45.100 0.004 0.000 0.760 321 G HN 0.281 nan 8.290 nan 0.000 0.548 322 V N -1.747 118.079 119.914 -0.147 0.000 2.515 322 V HA -0.111 4.009 4.120 -0.000 0.000 0.250 322 V C 2.203 178.049 176.094 -0.412 0.000 1.058 322 V CA 1.952 64.098 62.300 -0.257 0.000 1.064 322 V CB -1.029 30.601 31.823 -0.323 0.000 0.675 322 V HN 0.334 nan 8.190 nan 0.000 0.461 323 H N 0.593 119.427 119.070 -0.393 0.000 2.403 323 H HA 0.049 4.605 4.556 -0.000 0.000 0.298 323 H C 2.399 177.168 175.328 -0.931 0.000 1.059 323 H CA 1.670 57.267 56.048 -0.751 0.000 1.363 323 H CB -0.034 29.309 29.762 -0.698 0.000 1.410 323 H HN 0.492 nan 8.280 nan 0.000 0.528 324 E N 0.457 120.415 120.200 -0.403 0.000 2.049 324 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 324 E C 2.403 178.834 176.600 -0.282 0.000 1.007 324 E CA 1.049 57.258 56.400 -0.319 0.000 0.809 324 E CB -0.145 29.448 29.700 -0.179 0.000 0.749 324 E HN 0.518 nan 8.360 nan 0.000 0.450 325 A N 0.941 123.625 122.820 -0.227 0.000 1.902 325 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 325 A C 2.175 179.653 177.584 -0.178 0.000 1.181 325 A CA 1.199 53.145 52.037 -0.151 0.000 0.623 325 A CB -0.582 18.360 19.000 -0.097 0.000 0.818 325 A HN 0.173 nan 8.150 nan 0.000 0.443 326 I N -1.439 118.963 120.570 -0.281 0.000 2.252 326 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 326 I C 2.059 178.129 176.117 -0.079 0.000 1.102 326 I CA 1.101 62.264 61.300 -0.228 0.000 1.385 326 I CB -0.347 37.454 38.000 -0.333 0.000 1.064 326 I HN 0.263 nan 8.210 nan 0.000 0.414 327 F N 1.038 120.879 119.950 -0.181 0.000 2.234 327 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 327 F C 2.605 178.279 175.800 -0.209 0.000 1.087 327 F CA 0.684 58.551 58.000 -0.222 0.000 1.340 327 F CB -1.490 37.308 39.000 -0.338 0.000 1.031 327 F HN 0.011 nan 8.300 nan 0.000 0.500 328 A N 0.106 122.896 122.820 -0.050 0.000 1.877 328 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 328 A C 2.256 179.880 177.584 0.066 0.000 1.186 328 A CA 1.743 53.754 52.037 -0.043 0.000 0.620 328 A CB -0.732 18.338 19.000 0.117 0.000 0.822 328 A HN 0.327 nan 8.150 nan 0.000 0.443 329 M N -0.584 119.032 119.600 0.027 0.000 2.319 329 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 329 M C 1.896 178.207 176.300 0.017 0.000 1.068 329 M CA 0.798 56.099 55.300 0.001 0.000 1.118 329 M CB -0.433 32.072 32.600 -0.160 0.000 1.395 329 M HN 0.306 nan 8.290 nan 0.000 0.435 330 L N 0.286 121.525 121.223 0.027 0.000 2.127 330 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 330 L C 2.850 179.740 176.870 0.033 0.000 1.089 330 L CA 1.042 55.891 54.840 0.014 0.000 0.757 330 L CB -0.915 41.140 42.059 -0.007 0.000 0.899 330 L HN 0.325 nan 8.230 nan 0.000 0.434 331 A N -0.731 122.147 122.820 0.096 0.000 2.024 331 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 331 A C 2.493 180.160 177.584 0.139 0.000 1.164 331 A CA 1.994 54.118 52.037 0.145 0.000 0.643 331 A CB -0.524 18.650 19.000 0.290 0.000 0.806 331 A HN 0.389 nan 8.150 nan 0.000 0.451 332 S N -0.343 115.437 115.700 0.133 0.000 2.400 332 S HA -0.061 4.409 4.470 -0.000 0.000 0.232 332 S C 1.466 176.122 174.600 0.093 0.000 1.025 332 S CA 1.271 59.537 58.200 0.111 0.000 0.993 332 S CB -0.327 62.931 63.200 0.097 0.000 0.808 332 S HN 0.564 nan 8.310 nan 0.000 0.478 333 L N 1.069 122.339 121.223 0.079 0.000 2.591 333 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 333 L C -0.106 176.836 176.870 0.120 0.000 1.133 333 L CA -0.005 54.887 54.840 0.087 0.000 0.880 333 L CB 0.035 42.127 42.059 0.056 0.000 1.033 333 L HN 0.075 nan 8.230 nan 0.000 0.450 334 V N 1.163 121.149 119.914 0.119 0.000 2.483 334 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 334 V C -0.417 175.805 176.094 0.213 0.000 1.035 334 V CA -0.693 61.707 62.300 0.166 0.000 0.896 334 V CB 1.838 33.724 31.823 0.105 0.000 0.986 334 V HN 0.408 nan 8.190 nan 0.000 0.447 335 N N 3.105 121.978 118.700 0.288 0.000 2.577 335 N HA 0.349 5.089 4.740 -0.000 0.000 0.285 335 N C 0.580 176.226 175.510 0.227 0.000 1.309 335 N CA -0.901 52.284 53.050 0.224 0.000 0.798 335 N CB 0.823 39.428 38.487 0.197 0.000 1.463 335 N HN 0.520 nan 8.380 nan 0.000 0.518 336 K N -1.181 119.303 120.400 0.140 0.000 2.218 336 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 336 K C -0.326 176.290 176.600 0.026 0.000 1.046 336 K CA 1.761 58.096 56.287 0.079 0.000 0.933 336 K CB -0.256 32.268 32.500 0.040 0.000 0.728 336 K HN 0.443 nan 8.250 nan 0.000 0.454 337 D N 0.369 120.841 120.400 0.119 0.000 2.346 337 D HA 0.144 4.784 4.640 -0.000 0.000 0.206 337 D C 0.960 177.330 176.300 0.116 0.000 1.001 337 D CA 0.970 55.041 54.000 0.119 0.000 0.871 337 D CB 1.038 41.972 40.800 0.223 0.000 0.943 337 D HN 0.486 nan 8.370 nan 0.000 0.518 338 G N 0.196 109.090 108.800 0.156 0.000 2.335 338 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 338 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 338 G C -2.044 172.806 174.900 -0.083 0.000 1.261 338 G CA -0.557 44.402 45.100 -0.234 0.000 0.871 338 G HN 0.171 nan 8.290 nan 0.000 0.491 339 L N -1.513 119.409 121.223 -0.502 0.000 2.506 339 L HA 0.845 5.185 4.340 -0.000 0.000 0.257 339 L C -1.042 175.725 176.870 -0.171 0.000 0.964 339 L CA -1.232 53.512 54.840 -0.160 0.000 0.836 339 L CB 1.740 43.767 42.059 -0.052 0.000 1.384 339 L HN 0.578 nan 8.230 nan 0.000 0.410 340 L N 3.240 124.540 121.223 0.129 0.000 2.461 340 L HA 0.599 4.939 4.340 -0.000 0.000 0.272 340 L C 0.297 177.219 176.870 0.087 0.000 1.197 340 L CA -0.257 54.686 54.840 0.171 0.000 0.836 340 L CB 1.204 43.366 42.059 0.172 0.000 1.105 340 L HN 0.646 nan 8.230 nan 0.000 0.477 341 V N -0.163 119.800 119.914 0.080 0.000 3.167 341 V HA 0.970 5.090 4.120 -0.000 0.000 0.310 341 V C 0.352 176.458 176.094 0.021 0.000 1.207 341 V CA -0.319 62.039 62.300 0.096 0.000 1.059 341 V CB 1.015 32.959 31.823 0.203 0.000 1.079 341 V HN 1.167 nan 8.190 nan 0.000 0.446 342 A N 0.960 123.826 122.820 0.078 0.000 5.578 342 A HA -0.241 4.079 4.320 -0.000 0.000 0.312 342 A C 0.596 178.170 177.584 -0.018 0.000 1.861 342 A CA 1.634 53.655 52.037 -0.028 0.000 0.719 342 A CB -2.073 16.676 19.000 -0.417 0.000 1.323 342 A HN 1.437 nan 8.150 nan 0.000 0.387 343 N N 1.430 120.094 118.700 -0.059 0.000 2.671 343 N HA 0.413 5.153 4.740 -0.000 0.000 0.303 343 N C 0.827 176.330 175.510 -0.012 0.000 1.351 343 N CA 1.269 54.310 53.050 -0.015 0.000 0.991 343 N CB 0.525 39.006 38.487 -0.009 0.000 1.307 343 N HN 1.992 nan 8.380 nan 0.000 0.512 344 G N 0.279 109.076 108.800 -0.006 0.000 2.179 344 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 344 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 344 G C 1.066 175.969 174.900 0.005 0.000 0.990 344 G CA 0.416 45.529 45.100 0.023 0.000 0.646 344 G HN 0.417 nan 8.290 nan 0.000 0.517 345 S N -0.353 115.315 115.700 -0.054 0.000 2.453 345 S HA 0.446 4.916 4.470 -0.000 0.000 0.231 345 S C 1.327 175.912 174.600 -0.025 0.000 1.005 345 S CA 1.049 59.209 58.200 -0.067 0.000 0.949 345 S CB 0.478 63.593 63.200 -0.142 0.000 0.774 345 S HN 1.653 nan 8.310 nan 0.000 0.510 346 G N 0.229 109.007 108.800 -0.036 0.000 2.569 346 G HA2 0.637 4.597 3.960 -0.000 0.000 0.300 346 G HA3 0.637 4.597 3.960 -0.000 0.000 0.300 346 G C -1.799 173.204 174.900 0.171 0.000 1.269 346 G CA -0.874 44.260 45.100 0.058 0.000 0.959 346 G HN 0.194 nan 8.290 nan 0.000 0.478 347 F N 1.820 121.785 119.950 0.025 0.000 2.553 347 F HA 0.536 5.063 4.527 -0.000 0.000 0.335 347 F C -0.540 175.306 175.800 0.078 0.000 1.148 347 F CA -0.764 57.265 58.000 0.049 0.000 0.963 347 F CB 1.904 40.917 39.000 0.022 0.000 1.217 347 F HN 0.332 nan 8.300 nan 0.000 0.441 348 V N 4.479 124.238 119.914 -0.258 0.000 2.465 348 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 348 V C 0.341 176.283 176.094 -0.254 0.000 1.045 348 V CA -0.511 61.739 62.300 -0.085 0.000 0.938 348 V CB 1.462 33.339 31.823 0.091 0.000 0.986 348 V HN 0.820 nan 8.190 nan 0.000 0.467 349 T N 2.105 116.671 114.554 0.019 0.000 2.907 349 T HA 0.255 4.605 4.350 -0.000 0.000 0.298 349 T C 1.043 175.753 174.700 0.017 0.000 1.017 349 T CA -0.395 61.723 62.100 0.029 0.000 1.118 349 T CB 1.032 69.988 68.868 0.147 0.000 0.948 349 T HN 0.633 nan 8.240 nan 0.000 0.531 350 R N 0.835 121.243 120.500 -0.154 0.000 2.096 350 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 350 R C 2.053 178.265 176.300 -0.147 0.000 1.127 350 R CA 1.345 57.226 56.100 -0.365 0.000 0.968 350 R CB -0.130 29.777 30.300 -0.655 0.000 0.861 350 R HN 0.716 nan 8.270 nan 0.000 0.440 351 E N 0.208 120.383 120.200 -0.042 0.000 2.058 351 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 351 E C 1.629 178.296 176.600 0.110 0.000 0.997 351 E CA 1.055 57.469 56.400 0.023 0.000 0.801 351 E CB -0.543 29.184 29.700 0.046 0.000 0.746 351 E HN 0.287 nan 8.360 nan 0.000 0.450 352 F N 1.427 121.385 119.950 0.013 0.000 2.120 352 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 352 F C 2.080 177.888 175.800 0.013 0.000 1.095 352 F CA 1.350 59.365 58.000 0.026 0.000 1.249 352 F CB -0.468 38.560 39.000 0.046 0.000 0.995 352 F HN -0.049 nan 8.300 nan 0.000 0.480 353 L N -0.367 120.769 121.223 -0.145 0.000 2.217 353 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 353 L C 2.425 179.206 176.870 -0.148 0.000 1.107 353 L CA 0.919 55.603 54.840 -0.260 0.000 0.783 353 L CB -0.586 41.445 42.059 -0.046 0.000 0.919 353 L HN -0.051 nan 8.230 nan 0.000 0.442 354 R N -0.334 120.113 120.500 -0.088 0.000 2.285 354 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 354 R C 2.430 178.701 176.300 -0.048 0.000 1.068 354 R CA 1.131 57.197 56.100 -0.057 0.000 1.004 354 R CB -0.146 30.122 30.300 -0.053 0.000 0.873 354 R HN 0.419 nan 8.270 nan 0.000 0.467 355 S N -0.182 115.478 115.700 -0.066 0.000 2.470 355 S HA 0.101 4.571 4.470 -0.000 0.000 0.222 355 S C 0.917 175.484 174.600 -0.054 0.000 1.024 355 S CA -0.317 57.866 58.200 -0.028 0.000 0.931 355 S CB 0.087 63.313 63.200 0.043 0.000 0.791 355 S HN 0.064 nan 8.310 nan 0.000 0.513 356 L N 2.734 123.878 121.223 -0.133 0.000 2.483 356 L HA 0.184 4.523 4.340 -0.000 0.000 0.277 356 L C 1.062 177.928 176.870 -0.006 0.000 1.248 356 L CA -0.392 54.388 54.840 -0.101 0.000 0.825 356 L CB 0.145 42.114 42.059 -0.150 0.000 1.096 356 L HN 0.442 nan 8.230 nan 0.000 0.512 357 R N 1.125 121.656 120.500 0.052 0.000 2.539 357 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 357 R C -0.634 175.695 176.300 0.048 0.000 1.077 357 R CA -0.792 55.342 56.100 0.057 0.000 1.097 357 R CB 0.467 30.809 30.300 0.070 0.000 1.018 357 R HN 0.399 nan 8.270 nan 0.000 0.483 358 K N 2.170 122.556 120.400 -0.024 0.000 2.469 358 K HA 0.013 4.333 4.320 -0.000 0.000 0.274 358 K C -1.528 174.949 176.600 -0.205 0.000 0.983 358 K CA -0.986 55.240 56.287 -0.102 0.000 0.974 358 K CB 0.428 32.872 32.500 -0.094 0.000 0.913 358 K HN 0.571 nan 8.250 nan 0.000 0.493 359 P HA -0.072 nan 4.420 nan 0.000 0.245 359 P C 0.418 177.440 177.300 -0.464 0.000 1.212 359 P CA 0.843 63.665 63.100 -0.463 0.000 0.774 359 P CB 0.181 31.499 31.700 -0.638 0.000 0.999 360 F N 1.643 121.507 119.950 -0.143 0.000 2.259 360 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 360 F C 2.649 178.406 175.800 -0.070 0.000 1.088 360 F CA 1.679 59.603 58.000 -0.127 0.000 1.358 360 F CB -1.100 37.807 39.000 -0.156 0.000 1.040 360 F HN 0.030 nan 8.300 nan 0.000 0.505 361 S N -1.258 114.485 115.700 0.072 0.000 2.458 361 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 361 S C 1.557 176.168 174.600 0.018 0.000 1.019 361 S CA 0.683 58.903 58.200 0.033 0.000 0.937 361 S CB -0.355 62.843 63.200 -0.003 0.000 0.788 361 S HN 0.216 nan 8.310 nan 0.000 0.511 362 D N 1.805 122.194 120.400 -0.018 0.000 2.144 362 D HA 0.040 4.680 4.640 -0.000 0.000 0.200 362 D C 1.724 178.023 176.300 -0.002 0.000 0.978 362 D CA 0.777 54.763 54.000 -0.022 0.000 0.833 362 D CB -0.250 40.515 40.800 -0.059 0.000 0.961 362 D HN 0.427 nan 8.370 nan 0.000 0.470 363 I N 0.424 120.996 120.570 0.003 0.000 2.830 363 I HA -0.138 4.032 4.170 -0.000 0.000 0.263 363 I C 1.831 177.997 176.117 0.083 0.000 1.230 363 I CA 0.508 61.836 61.300 0.046 0.000 1.480 363 I CB 0.211 38.245 38.000 0.057 0.000 1.095 363 I HN -0.094 nan 8.210 nan 0.000 0.455 364 I N -0.019 120.602 120.570 0.085 0.000 2.494 364 I HA -0.161 4.009 4.170 -0.000 0.000 0.250 364 I C 2.336 178.526 176.117 0.122 0.000 1.112 364 I CA 0.510 61.864 61.300 0.090 0.000 1.438 364 I CB -0.163 37.912 38.000 0.124 0.000 1.111 364 I HN 0.088 nan 8.210 nan 0.000 0.431 365 E N 1.855 122.136 120.200 0.135 0.000 2.118 365 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 365 E C -0.769 175.920 176.600 0.149 0.000 0.992 365 E CA 1.658 58.165 56.400 0.178 0.000 0.804 365 E CB -1.082 28.669 29.700 0.085 0.000 0.741 365 E HN 0.248 nan 8.360 nan 0.000 0.458 366 P HA -0.104 nan 4.420 nan 0.000 0.220 366 P C 0.626 177.946 177.300 0.034 0.000 1.148 366 P CA 1.426 64.553 63.100 0.045 0.000 0.803 366 P CB 0.101 31.805 31.700 0.006 0.000 0.782 367 K N -1.749 118.617 120.400 -0.057 0.000 2.155 367 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 367 K C 1.655 178.221 176.600 -0.057 0.000 1.052 367 K CA 1.145 57.345 56.287 -0.145 0.000 0.948 367 K CB -0.998 31.284 32.500 -0.363 0.000 0.728 367 K HN 0.109 nan 8.250 nan 0.000 0.448 368 F N 1.602 121.562 119.950 0.017 0.000 2.113 368 F HA -0.106 4.421 4.527 0.000 0.000 0.297 368 F C 1.940 177.764 175.800 0.040 0.000 1.103 368 F CA 1.307 59.326 58.000 0.031 0.000 1.248 368 F CB -0.353 38.654 39.000 0.013 0.000 0.999 368 F HN 0.081 nan 8.300 nan 0.000 0.475 369 E N -0.251 120.088 120.200 0.232 0.000 2.070 369 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 369 E C 2.076 178.745 176.600 0.115 0.000 1.004 369 E CA 1.822 58.307 56.400 0.143 0.000 0.805 369 E CB -0.727 29.039 29.700 0.109 0.000 0.744 369 E HN 0.414 nan 8.360 nan 0.000 0.451 370 F N 1.863 121.835 119.950 0.038 0.000 2.065 370 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 370 F C 2.356 178.203 175.800 0.079 0.000 1.112 370 F CA 1.762 59.782 58.000 0.032 0.000 1.212 370 F CB -0.507 38.474 39.000 -0.032 0.000 0.975 370 F HN -0.014 nan 8.300 nan 0.000 0.476 371 A N 0.493 123.330 122.820 0.029 0.000 1.873 371 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 371 A C 2.381 179.960 177.584 -0.008 0.000 1.193 371 A CA 3.130 55.178 52.037 0.020 0.000 0.629 371 A CB -1.834 17.213 19.000 0.079 0.000 0.826 371 A HN 0.660 nan 8.150 nan 0.000 0.447 372 V N -1.985 117.949 119.914 0.035 0.000 2.407 372 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 372 V C 2.050 178.122 176.094 -0.038 0.000 1.055 372 V CA 2.627 64.944 62.300 0.027 0.000 1.049 372 V CB -0.905 30.953 31.823 0.058 0.000 0.662 372 V HN 0.486 nan 8.190 nan 0.000 0.455 373 K N -0.372 119.975 120.400 -0.088 0.000 2.155 373 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 373 K C 1.863 178.372 176.600 -0.151 0.000 1.052 373 K CA 1.563 57.786 56.287 -0.107 0.000 0.948 373 K CB -0.431 32.006 32.500 -0.105 0.000 0.728 373 K HN 0.519 nan 8.250 nan 0.000 0.448 374 F N 2.198 121.885 119.950 -0.437 0.000 2.146 374 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 374 F C 1.521 177.175 175.800 -0.242 0.000 1.096 374 F CA 1.313 59.044 58.000 -0.448 0.000 1.275 374 F CB -0.131 38.452 39.000 -0.696 0.000 1.008 374 F HN 0.041 nan 8.300 nan 0.000 0.480 375 N N 0.476 119.076 118.700 -0.166 0.000 2.396 375 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 375 N C 1.918 177.333 175.510 -0.157 0.000 1.028 375 N CA 1.040 53.999 53.050 -0.152 0.000 0.893 375 N CB -0.616 37.855 38.487 -0.027 0.000 0.967 375 N HN 0.353 nan 8.380 nan 0.000 0.440 376 A N 0.605 123.339 122.820 -0.143 0.000 2.070 376 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 376 A C 2.050 179.546 177.584 -0.146 0.000 1.159 376 A CA 0.791 52.760 52.037 -0.113 0.000 0.656 376 A CB -0.521 18.425 19.000 -0.090 0.000 0.800 376 A HN 0.255 nan 8.150 nan 0.000 0.453 377 L N -1.194 119.880 121.223 -0.249 0.000 2.492 377 L HA 0.013 4.353 4.340 -0.000 0.000 0.223 377 L C 0.284 177.005 176.870 -0.248 0.000 1.132 377 L CA 0.433 55.105 54.840 -0.279 0.000 0.850 377 L CB -0.533 41.276 42.059 -0.418 0.000 0.966 377 L HN 0.435 nan 8.230 nan 0.000 0.454 378 E N 0.643 120.716 120.200 -0.213 0.000 2.389 378 E HA -0.205 4.145 4.350 -0.000 0.000 0.243 378 E C -0.153 176.417 176.600 -0.050 0.000 1.154 378 E CA 0.058 56.397 56.400 -0.102 0.000 0.723 378 E CB -1.735 27.954 29.700 -0.019 0.000 1.261 378 E HN 0.460 nan 8.360 nan 0.000 0.390 379 L N 1.047 122.144 121.223 -0.210 0.000 2.473 379 L HA 0.119 4.459 4.340 -0.000 0.000 0.268 379 L C 1.002 177.847 176.870 -0.042 0.000 1.215 379 L CA 0.333 55.080 54.840 -0.154 0.000 0.823 379 L CB 0.134 42.001 42.059 -0.321 0.000 1.099 379 L HN 0.153 nan 8.230 nan 0.000 0.483 380 D N -1.442 118.963 120.400 0.009 0.000 2.525 380 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 380 D C 0.209 176.473 176.300 -0.061 0.000 1.072 380 D CA -0.669 53.326 54.000 -0.008 0.000 1.067 380 D CB 0.680 41.475 40.800 -0.009 0.000 1.282 380 D HN 0.321 nan 8.370 nan 0.000 0.587 381 D N -0.552 119.814 120.400 -0.057 0.000 2.149 381 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 381 D C 1.940 177.954 176.300 -0.477 0.000 0.990 381 D CA 2.024 55.921 54.000 -0.173 0.000 0.839 381 D CB -0.152 40.710 40.800 0.104 0.000 0.948 381 D HN 0.489 nan 8.370 nan 0.000 0.460 382 S N 0.937 116.316 115.700 -0.534 0.000 2.368 382 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 382 S C 1.543 175.897 174.600 -0.411 0.000 1.030 382 S CA 1.074 58.773 58.200 -0.835 0.000 0.999 382 S CB -0.129 62.638 63.200 -0.721 0.000 0.844 382 S HN 0.058 nan 8.310 nan 0.000 0.459 383 D N 2.030 122.373 120.400 -0.095 0.000 2.097 383 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 383 D C 2.047 178.349 176.300 0.003 0.000 0.984 383 D CA 1.097 55.120 54.000 0.039 0.000 0.826 383 D CB -0.479 40.364 40.800 0.072 0.000 0.973 383 D HN 0.396 nan 8.370 nan 0.000 0.460 384 L N 0.883 122.058 121.223 -0.082 0.000 2.141 384 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 384 L C 2.553 179.430 176.870 0.012 0.000 1.094 384 L CA 0.875 55.736 54.840 0.035 0.000 0.763 384 L CB -0.370 41.715 42.059 0.044 0.000 0.908 384 L HN -0.041 nan 8.230 nan 0.000 0.437 385 A N 0.013 122.657 122.820 -0.294 0.000 1.933 385 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 385 A C 2.232 179.945 177.584 0.215 0.000 1.175 385 A CA 1.470 53.455 52.037 -0.086 0.000 0.628 385 A CB -0.572 18.342 19.000 -0.144 0.000 0.814 385 A HN 0.387 nan 8.150 nan 0.000 0.444 386 L N -2.373 118.936 121.223 0.144 0.000 2.270 386 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 386 L C 2.330 179.371 176.870 0.284 0.000 1.104 386 L CA 0.760 55.731 54.840 0.217 0.000 0.804 386 L CB -0.315 41.839 42.059 0.158 0.000 0.937 386 L HN 0.523 nan 8.230 nan 0.000 0.450 387 F N 0.540 120.579 119.950 0.148 0.000 2.163 387 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 387 F C 2.238 178.136 175.800 0.164 0.000 1.094 387 F CA 1.329 59.428 58.000 0.166 0.000 1.290 387 F CB 0.113 39.222 39.000 0.181 0.000 1.017 387 F HN -0.127 nan 8.300 nan 0.000 0.483 388 I N 1.026 121.740 120.570 0.240 0.000 2.202 388 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 388 I C 2.835 179.081 176.117 0.216 0.000 1.091 388 I CA 1.323 62.720 61.300 0.161 0.000 1.368 388 I CB -2.170 35.934 38.000 0.173 0.000 1.058 388 I HN 0.231 nan 8.210 nan 0.000 0.410 389 A N 1.143 124.182 122.820 0.366 0.000 1.903 389 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 389 A C 2.554 180.220 177.584 0.138 0.000 1.191 389 A CA 2.679 54.873 52.037 0.262 0.000 0.638 389 A CB -0.979 18.171 19.000 0.249 0.000 0.823 389 A HN 0.438 nan 8.150 nan 0.000 0.451 390 A N -0.590 122.290 122.820 0.100 0.000 1.930 390 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 390 A C 2.145 179.706 177.584 -0.038 0.000 1.175 390 A CA 1.441 53.502 52.037 0.041 0.000 0.627 390 A CB -0.537 18.478 19.000 0.025 0.000 0.815 390 A HN 0.518 nan 8.150 nan 0.000 0.443 391 I N -0.487 120.003 120.570 -0.132 0.000 2.252 391 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 391 I C 2.232 178.329 176.117 -0.033 0.000 1.102 391 I CA 1.343 62.550 61.300 -0.155 0.000 1.385 391 I CB -0.219 37.650 38.000 -0.218 0.000 1.064 391 I HN 0.304 nan 8.210 nan 0.000 0.414 392 I N 0.006 120.587 120.570 0.018 0.000 2.353 392 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 392 I C 0.880 177.069 176.117 0.119 0.000 1.119 392 I CA 0.550 61.888 61.300 0.062 0.000 1.417 392 I CB 0.001 38.027 38.000 0.043 0.000 1.078 392 I HN 0.090 nan 8.210 nan 0.000 0.421 393 L N 2.193 123.488 121.223 0.121 0.000 2.391 393 L HA 0.082 4.422 4.340 -0.000 0.000 0.249 393 L C -0.225 176.704 176.870 0.098 0.000 1.308 393 L CA 0.328 55.259 54.840 0.151 0.000 1.209 393 L CB -0.508 41.647 42.059 0.159 0.000 1.401 393 L HN 0.318 nan 8.230 nan 0.000 0.416 394 C N 0.682 120.032 119.300 0.085 0.000 2.319 394 C HA 0.639 5.099 4.460 -0.000 0.000 0.323 394 C C 1.722 176.737 174.990 0.042 0.000 1.277 394 C CA -0.609 58.439 59.018 0.049 0.000 1.517 394 C CB 0.829 28.588 27.740 0.032 0.000 2.206 394 C HN 0.866 nan 8.230 nan 0.000 0.486 395 G N 3.294 112.111 108.800 0.029 0.000 2.650 395 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.214 395 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.214 395 G C 0.905 175.805 174.900 0.001 0.000 1.136 395 G CA 1.034 46.145 45.100 0.019 0.000 0.789 395 G HN 0.926 nan 8.290 nan 0.000 0.536 396 D N -0.173 120.222 120.400 -0.009 0.000 2.388 396 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 396 D C 0.590 176.844 176.300 -0.078 0.000 1.133 396 D CA -0.569 53.410 54.000 -0.035 0.000 0.831 396 D CB -0.008 40.773 40.800 -0.032 0.000 0.962 396 D HN -0.125 nan 8.370 nan 0.000 0.502 397 R N 1.496 121.952 120.500 -0.074 0.000 2.679 397 R HA 0.268 4.608 4.340 -0.000 0.000 0.268 397 R C -2.215 173.932 176.300 -0.255 0.000 1.044 397 R CA -1.716 54.273 56.100 -0.185 0.000 1.105 397 R CB -0.884 29.395 30.300 -0.035 0.000 0.989 397 R HN 0.169 nan 8.270 nan 0.000 0.447 398 P HA 0.110 nan 4.420 nan 0.000 0.271 398 P C 0.612 177.816 177.300 -0.160 0.000 1.216 398 P CA 0.359 63.266 63.100 -0.323 0.000 0.776 398 P CB 0.609 32.064 31.700 -0.409 0.000 0.881 399 G N 1.367 110.126 108.800 -0.068 0.000 2.179 399 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 399 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 399 G C 0.050 174.954 174.900 0.007 0.000 0.977 399 G CA -0.384 44.712 45.100 -0.007 0.000 0.641 399 G HN 0.477 nan 8.290 nan 0.000 0.533 400 L N 0.544 121.766 121.223 -0.002 0.000 2.485 400 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 400 L C 2.206 179.080 176.870 0.006 0.000 1.207 400 L CA -0.012 54.836 54.840 0.014 0.000 0.855 400 L CB 0.658 42.724 42.059 0.010 0.000 1.114 400 L HN 0.233 nan 8.230 nan 0.000 0.485 401 M N 1.694 121.302 119.600 0.013 0.000 2.216 401 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 401 M C 0.694 177.008 176.300 0.024 0.000 1.080 401 M CA 1.066 56.372 55.300 0.010 0.000 1.153 401 M CB -0.084 32.518 32.600 0.003 0.000 1.356 401 M HN 0.497 nan 8.290 nan 0.000 0.432 402 N N 1.195 119.917 118.700 0.037 0.000 3.112 402 N HA 0.201 4.941 4.740 -0.000 0.000 0.270 402 N C 0.495 176.019 175.510 0.023 0.000 1.385 402 N CA -0.093 52.978 53.050 0.035 0.000 0.986 402 N CB 0.570 39.087 38.487 0.051 0.000 1.261 402 N HN -0.074 nan 8.380 nan 0.000 0.495 403 V N 2.632 122.555 119.914 0.016 0.000 2.250 403 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 403 V C -0.666 175.437 176.094 0.015 0.000 1.060 403 V CA 1.850 64.158 62.300 0.013 0.000 1.030 403 V CB -1.259 30.568 31.823 0.006 0.000 0.643 403 V HN 0.439 nan 8.190 nan 0.000 0.445 404 P HA -0.160 nan 4.420 nan 0.000 0.216 404 P C 1.799 179.107 177.300 0.014 0.000 1.150 404 P CA 1.493 64.601 63.100 0.013 0.000 0.837 404 P CB -0.077 31.629 31.700 0.010 0.000 0.786 405 R N -0.394 120.114 120.500 0.013 0.000 2.073 405 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 405 R C 1.908 178.219 176.300 0.019 0.000 1.120 405 R CA 1.056 57.163 56.100 0.011 0.000 0.967 405 R CB -0.689 29.612 30.300 0.003 0.000 0.862 405 R HN -0.005 nan 8.270 nan 0.000 0.436 406 V N 1.220 121.148 119.914 0.023 0.000 2.343 406 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 406 V C 1.934 178.057 176.094 0.048 0.000 1.051 406 V CA 1.904 64.229 62.300 0.041 0.000 1.036 406 V CB -0.422 31.425 31.823 0.040 0.000 0.654 406 V HN 0.403 nan 8.190 nan 0.000 0.451 407 E N -0.076 120.146 120.200 0.035 0.000 2.153 407 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 407 E C 2.263 178.883 176.600 0.033 0.000 0.988 407 E CA 1.229 57.649 56.400 0.034 0.000 0.811 407 E CB -0.211 29.504 29.700 0.024 0.000 0.746 407 E HN 0.633 nan 8.360 nan 0.000 0.466 408 A N 0.897 123.734 122.820 0.027 0.000 1.874 408 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 408 A C 2.106 179.703 177.584 0.023 0.000 1.189 408 A CA 0.688 52.736 52.037 0.018 0.000 0.615 408 A CB -0.411 18.594 19.000 0.009 0.000 0.830 408 A HN 0.116 nan 8.150 nan 0.000 0.443 409 I N -0.357 120.241 120.570 0.047 0.000 2.286 409 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 409 I C 2.734 178.908 176.117 0.096 0.000 1.115 409 I CA 1.709 63.058 61.300 0.082 0.000 1.392 409 I CB -0.407 37.669 38.000 0.126 0.000 1.065 409 I HN 0.489 nan 8.210 nan 0.000 0.418 410 Q N 0.915 120.768 119.800 0.088 0.000 2.124 410 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 410 Q C 1.726 177.777 176.000 0.084 0.000 0.977 410 Q CA 2.195 58.056 55.803 0.096 0.000 0.850 410 Q CB -0.020 28.765 28.738 0.078 0.000 0.901 410 Q HN 0.506 nan 8.270 nan 0.000 0.429 411 D N -1.216 119.216 120.400 0.053 0.000 2.144 411 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 411 D C 1.561 177.863 176.300 0.003 0.000 0.978 411 D CA 1.699 55.725 54.000 0.043 0.000 0.833 411 D CB 0.176 40.992 40.800 0.025 0.000 0.961 411 D HN 0.222 nan 8.370 nan 0.000 0.470 412 T N 0.106 114.623 114.554 -0.061 0.000 2.720 412 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 412 T C 2.024 176.625 174.700 -0.165 0.000 1.037 412 T CA 0.933 62.907 62.100 -0.209 0.000 1.144 412 T CB -0.275 68.354 68.868 -0.399 0.000 0.864 412 T HN 0.206 nan 8.240 nan 0.000 0.444 413 I N 0.598 121.191 120.570 0.038 0.000 2.226 413 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 413 I C 2.275 178.518 176.117 0.210 0.000 1.100 413 I CA 1.242 62.685 61.300 0.237 0.000 1.374 413 I CB -0.356 37.818 38.000 0.289 0.000 1.057 413 I HN 0.197 nan 8.210 nan 0.000 0.413 414 L N -0.097 121.240 121.223 0.190 0.000 2.093 414 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 414 L C 2.705 179.694 176.870 0.198 0.000 1.085 414 L CA 1.156 56.172 54.840 0.293 0.000 0.755 414 L CB -0.507 41.736 42.059 0.307 0.000 0.904 414 L HN 0.157 nan 8.230 nan 0.000 0.435 415 R N -0.110 120.439 120.500 0.083 0.000 2.092 415 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 415 R C 2.437 178.759 176.300 0.036 0.000 1.119 415 R CA 1.231 57.331 56.100 0.001 0.000 0.970 415 R CB -0.367 29.908 30.300 -0.040 0.000 0.864 415 R HN 0.336 nan 8.270 nan 0.000 0.440 416 A N 1.084 123.949 122.820 0.076 0.000 1.898 416 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 416 A C 2.041 179.783 177.584 0.263 0.000 1.181 416 A CA 1.016 53.157 52.037 0.173 0.000 0.620 416 A CB -0.403 18.759 19.000 0.270 0.000 0.819 416 A HN 0.238 nan 8.150 nan 0.000 0.442 417 L N 0.293 121.661 121.223 0.241 0.000 2.027 417 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 417 L C 2.370 179.334 176.870 0.157 0.000 1.074 417 L CA 2.761 57.771 54.840 0.283 0.000 0.745 417 L CB -0.707 41.589 42.059 0.394 0.000 0.898 417 L HN 0.630 nan 8.230 nan 0.000 0.433 418 E N -1.096 119.006 120.200 -0.164 0.000 2.097 418 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 418 E C 2.157 178.641 176.600 -0.192 0.000 1.000 418 E CA 1.873 57.890 56.400 -0.638 0.000 0.804 418 E CB -0.577 28.425 29.700 -1.163 0.000 0.740 418 E HN 0.501 nan 8.360 nan 0.000 0.454 419 F N 0.843 120.713 119.950 -0.134 0.000 2.075 419 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 419 F C 2.384 178.192 175.800 0.013 0.000 1.113 419 F CA 2.322 60.293 58.000 -0.049 0.000 1.218 419 F CB -0.741 38.257 39.000 -0.003 0.000 0.984 419 F HN 0.185 nan 8.300 nan 0.000 0.472 420 H N 0.066 119.181 119.070 0.076 0.000 2.352 420 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 420 H C 2.086 177.374 175.328 -0.066 0.000 1.097 420 H CA 2.467 58.525 56.048 0.017 0.000 1.311 420 H CB -0.393 29.453 29.762 0.140 0.000 1.377 420 H HN 0.367 nan 8.280 nan 0.000 0.504 421 L N 0.147 121.364 121.223 -0.010 0.000 2.141 421 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 421 L C 2.600 179.402 176.870 -0.115 0.000 1.094 421 L CA 1.306 56.128 54.840 -0.029 0.000 0.763 421 L CB -0.411 41.676 42.059 0.047 0.000 0.908 421 L HN 0.477 nan 8.230 nan 0.000 0.437 422 Q N 0.224 119.899 119.800 -0.209 0.000 2.172 422 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 422 Q C 2.049 177.870 176.000 -0.298 0.000 0.964 422 Q CA 1.605 57.267 55.803 -0.235 0.000 0.855 422 Q CB -0.479 28.121 28.738 -0.231 0.000 0.918 422 Q HN 0.318 nan 8.270 nan 0.000 0.444 423 A N 0.884 123.440 122.820 -0.440 0.000 1.855 423 A HA -0.100 4.219 4.320 -0.000 0.000 0.213 423 A C 2.112 179.509 177.584 -0.312 0.000 1.195 423 A CA 1.369 53.165 52.037 -0.402 0.000 0.610 423 A CB -0.804 17.890 19.000 -0.510 0.000 0.837 423 A HN 0.446 nan 8.150 nan 0.000 0.444 424 N N -0.875 117.599 118.700 -0.377 0.000 2.270 424 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 424 N C -0.134 175.163 175.510 -0.354 0.000 1.016 424 N CA 0.941 53.764 53.050 -0.377 0.000 0.870 424 N CB -0.162 37.998 38.487 -0.545 0.000 0.979 424 N HN 0.570 nan 8.380 nan 0.000 0.431 425 H N -0.989 117.954 119.070 -0.211 0.000 2.317 425 H HA 0.287 4.843 4.556 -0.000 0.000 0.231 425 H C -1.714 173.534 175.328 -0.134 0.000 1.442 425 H CA -1.549 54.412 56.048 -0.146 0.000 1.336 425 H CB 1.302 30.994 29.762 -0.118 0.000 1.533 425 H HN 0.228 nan 8.280 nan 0.000 0.522 426 P HA -0.125 nan 4.420 nan 0.000 0.222 426 P C 0.487 177.750 177.300 -0.061 0.000 1.147 426 P CA 1.116 64.166 63.100 -0.084 0.000 0.790 426 P CB 0.664 32.303 31.700 -0.101 0.000 0.780 427 D N -0.326 120.051 120.400 -0.039 0.000 2.354 427 D HA 0.084 4.724 4.640 -0.000 0.000 0.209 427 D C 0.852 177.137 176.300 -0.025 0.000 1.015 427 D CA 0.224 54.203 54.000 -0.035 0.000 0.867 427 D CB 0.021 40.804 40.800 -0.028 0.000 0.933 427 D HN 0.093 nan 8.370 nan 0.000 0.520 428 A N 1.415 124.234 122.820 -0.002 0.000 2.805 428 A HA 0.109 4.429 4.320 -0.000 0.000 0.301 428 A C 1.206 178.757 177.584 -0.055 0.000 1.557 428 A CA -0.165 51.872 52.037 -0.001 0.000 1.254 428 A CB 0.004 19.012 19.000 0.014 0.000 1.114 428 A HN -0.017 nan 8.150 nan 0.000 0.553 429 Q N 0.615 120.330 119.800 -0.141 0.000 2.297 429 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 429 Q C -0.063 175.635 176.000 -0.503 0.000 0.962 429 Q CA 1.393 56.968 55.803 -0.381 0.000 0.879 429 Q CB 0.047 28.412 28.738 -0.623 0.000 0.947 429 Q HN 0.959 nan 8.270 nan 0.000 0.462 430 Y N -1.441 118.876 120.300 0.028 0.000 2.584 430 Y HA 0.082 4.632 4.550 -0.000 0.000 0.254 430 Y C 1.050 176.978 175.900 0.046 0.000 1.177 430 Y CA -0.425 57.701 58.100 0.043 0.000 1.216 430 Y CB 0.414 38.890 38.460 0.026 0.000 1.172 430 Y HN 0.072 nan 8.280 nan 0.000 0.529 431 L N -0.419 120.878 121.223 0.123 0.000 2.079 431 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 431 L C 2.124 179.077 176.870 0.139 0.000 1.081 431 L CA 1.717 56.596 54.840 0.065 0.000 0.752 431 L CB -0.826 41.203 42.059 -0.050 0.000 0.896 431 L HN 0.279 nan 8.230 nan 0.000 0.433 432 F N 1.692 121.667 119.950 0.042 0.000 2.051 432 F HA -0.054 4.472 4.527 -0.000 0.000 0.296 432 F C -0.551 175.316 175.800 0.110 0.000 1.122 432 F CA 1.287 59.332 58.000 0.076 0.000 1.201 432 F CB -1.816 37.225 39.000 0.069 0.000 0.978 432 F HN 0.164 nan 8.300 nan 0.000 0.472 433 P HA -0.143 nan 4.420 nan 0.000 0.222 433 P C 1.205 178.493 177.300 -0.020 0.000 1.147 433 P CA 1.596 64.654 63.100 -0.071 0.000 0.790 433 P CB -0.218 31.528 31.700 0.076 0.000 0.780 434 K N -0.445 119.979 120.400 0.040 0.000 2.097 434 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 434 K C 2.097 178.738 176.600 0.069 0.000 1.050 434 K CA 0.982 57.297 56.287 0.048 0.000 0.938 434 K CB -0.398 32.129 32.500 0.044 0.000 0.718 434 K HN 0.168 nan 8.250 nan 0.000 0.442 435 L N 0.640 121.900 121.223 0.063 0.000 2.095 435 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 435 L C 2.188 179.197 176.870 0.232 0.000 1.080 435 L CA 0.635 55.596 54.840 0.201 0.000 0.759 435 L CB -0.366 41.822 42.059 0.216 0.000 0.914 435 L HN 0.188 nan 8.230 nan 0.000 0.439 436 L N -0.253 120.946 121.223 -0.040 0.000 2.021 436 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 436 L C 2.672 179.566 176.870 0.039 0.000 1.074 436 L CA 1.563 56.363 54.840 -0.066 0.000 0.760 436 L CB -0.664 41.260 42.059 -0.226 0.000 0.889 436 L HN 0.343 nan 8.230 nan 0.000 0.433 437 Q N 0.443 120.277 119.800 0.056 0.000 2.084 437 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 437 Q C 2.144 178.250 176.000 0.176 0.000 0.978 437 Q CA 1.552 57.410 55.803 0.092 0.000 0.844 437 Q CB 0.009 28.792 28.738 0.075 0.000 0.898 437 Q HN 0.120 nan 8.270 nan 0.000 0.426 438 K N 0.014 120.581 120.400 0.279 0.000 2.103 438 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 438 K C 2.002 178.830 176.600 0.380 0.000 1.048 438 K CA 1.704 58.259 56.287 0.448 0.000 0.930 438 K CB -0.449 32.446 32.500 0.660 0.000 0.716 438 K HN 0.426 nan 8.250 nan 0.000 0.444 439 M N -0.194 119.584 119.600 0.296 0.000 2.213 439 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 439 M C 2.182 178.506 176.300 0.040 0.000 1.062 439 M CA 1.639 56.977 55.300 0.064 0.000 1.105 439 M CB -0.302 32.252 32.600 -0.077 0.000 1.385 439 M HN 0.112 nan 8.290 nan 0.000 0.417 440 A N 0.253 123.116 122.820 0.071 0.000 1.929 440 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 440 A C 1.656 179.278 177.584 0.063 0.000 1.176 440 A CA 1.535 53.602 52.037 0.050 0.000 0.628 440 A CB -0.515 18.513 19.000 0.046 0.000 0.816 440 A HN 0.341 nan 8.150 nan 0.000 0.444 441 D N 0.344 120.811 120.400 0.113 0.000 2.149 441 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 441 D C 1.837 178.155 176.300 0.030 0.000 0.990 441 D CA 1.047 55.127 54.000 0.134 0.000 0.839 441 D CB -0.351 40.621 40.800 0.286 0.000 0.948 441 D HN 0.451 nan 8.370 nan 0.000 0.460 442 L N 0.132 121.323 121.223 -0.054 0.000 2.093 442 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 442 L C 2.609 179.443 176.870 -0.060 0.000 1.085 442 L CA 0.773 55.505 54.840 -0.179 0.000 0.755 442 L CB -0.200 41.728 42.059 -0.219 0.000 0.904 442 L HN -0.047 nan 8.230 nan 0.000 0.435 443 R N -0.107 120.380 120.500 -0.023 0.000 2.081 443 R HA -0.244 4.096 4.340 -0.000 0.000 0.235 443 R C 2.350 178.669 176.300 0.032 0.000 1.131 443 R CA 1.768 57.870 56.100 0.003 0.000 0.960 443 R CB -0.067 30.236 30.300 0.005 0.000 0.856 443 R HN 0.213 nan 8.270 nan 0.000 0.436 444 Q N 0.524 120.346 119.800 0.036 0.000 2.123 444 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 444 Q C 1.867 177.906 176.000 0.066 0.000 0.966 444 Q CA 1.224 57.056 55.803 0.050 0.000 0.845 444 Q CB -0.331 28.438 28.738 0.051 0.000 0.907 444 Q HN 0.348 nan 8.270 nan 0.000 0.439 445 L N -0.600 120.655 121.223 0.055 0.000 2.131 445 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 445 L C 1.898 178.871 176.870 0.173 0.000 1.092 445 L CA 1.476 56.355 54.840 0.065 0.000 0.759 445 L CB -0.427 41.612 42.059 -0.032 0.000 0.903 445 L HN 0.164 nan 8.230 nan 0.000 0.435 446 V N -1.553 118.478 119.914 0.194 0.000 2.649 446 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 446 V C 2.350 178.567 176.094 0.205 0.000 1.054 446 V CA 1.537 63.996 62.300 0.265 0.000 1.073 446 V CB -0.377 31.507 31.823 0.102 0.000 0.699 446 V HN 0.468 nan 8.190 nan 0.000 0.463 447 T N 0.308 114.941 114.554 0.132 0.000 2.607 447 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 447 T C 1.784 176.549 174.700 0.107 0.000 1.049 447 T CA 2.168 64.332 62.100 0.106 0.000 1.162 447 T CB -0.266 68.645 68.868 0.072 0.000 0.863 447 T HN 0.582 nan 8.240 nan 0.000 0.424 448 E N -0.183 120.077 120.200 0.101 0.000 2.070 448 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 448 E C 2.092 178.755 176.600 0.105 0.000 1.004 448 E CA 1.684 58.133 56.400 0.082 0.000 0.805 448 E CB -0.253 29.487 29.700 0.068 0.000 0.744 448 E HN 0.627 nan 8.360 nan 0.000 0.451 449 H N 0.083 119.204 119.070 0.086 0.000 2.353 449 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 449 H C 1.855 177.236 175.328 0.089 0.000 1.090 449 H CA 1.865 57.978 56.048 0.109 0.000 1.327 449 H CB -0.087 29.836 29.762 0.268 0.000 1.383 449 H HN 0.162 nan 8.280 nan 0.000 0.508 450 A N 0.156 123.057 122.820 0.135 0.000 2.014 450 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 450 A C 2.228 179.787 177.584 -0.042 0.000 1.163 450 A CA 1.361 53.442 52.037 0.072 0.000 0.652 450 A CB -0.340 18.799 19.000 0.231 0.000 0.808 450 A HN 0.652 nan 8.150 nan 0.000 0.449 451 Q N -0.834 118.956 119.800 -0.017 0.000 2.123 451 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 451 Q C 2.051 177.994 176.000 -0.096 0.000 0.966 451 Q CA 1.487 57.266 55.803 -0.041 0.000 0.845 451 Q CB -0.252 28.477 28.738 -0.014 0.000 0.907 451 Q HN 0.721 nan 8.270 nan 0.000 0.439 452 M N -0.524 118.999 119.600 -0.128 0.000 2.254 452 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 452 M C 1.908 178.072 176.300 -0.227 0.000 1.066 452 M CA 0.845 56.042 55.300 -0.173 0.000 1.123 452 M CB -0.056 32.447 32.600 -0.162 0.000 1.388 452 M HN 0.225 nan 8.290 nan 0.000 0.425 453 M N 0.034 119.458 119.600 -0.294 0.000 2.296 453 M HA -0.148 4.332 4.480 -0.000 0.000 0.265 453 M C 2.124 178.286 176.300 -0.230 0.000 1.064 453 M CA 1.556 56.678 55.300 -0.296 0.000 1.109 453 M CB -0.981 31.308 32.600 -0.517 0.000 1.396 453 M HN 0.265 nan 8.290 nan 0.000 0.430 454 Q N 0.553 120.236 119.800 -0.195 0.000 2.062 454 Q HA -0.062 4.278 4.340 -0.000 0.000 0.196 454 Q C 2.001 177.931 176.000 -0.117 0.000 0.967 454 Q CA 1.534 57.258 55.803 -0.132 0.000 0.832 454 Q CB -0.097 28.588 28.738 -0.087 0.000 0.899 454 Q HN 0.153 nan 8.270 nan 0.000 0.442 455 R N 0.356 120.779 120.500 -0.129 0.000 2.096 455 R HA -0.121 4.218 4.340 -0.000 0.000 0.240 455 R C 2.380 178.577 176.300 -0.172 0.000 1.139 455 R CA 1.636 57.654 56.100 -0.137 0.000 0.952 455 R CB -1.203 29.011 30.300 -0.144 0.000 0.854 455 R HN 0.435 nan 8.270 nan 0.000 0.436 456 I N 0.825 121.261 120.570 -0.223 0.000 2.226 456 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 456 I C 2.636 178.659 176.117 -0.155 0.000 1.100 456 I CA 1.272 62.406 61.300 -0.277 0.000 1.374 456 I CB -0.247 37.532 38.000 -0.368 0.000 1.057 456 I HN 0.175 nan 8.210 nan 0.000 0.413 457 K N 0.962 121.303 120.400 -0.098 0.000 2.097 457 K HA -0.259 4.060 4.320 -0.000 0.000 0.206 457 K C 2.166 178.740 176.600 -0.042 0.000 1.049 457 K CA 1.527 57.789 56.287 -0.042 0.000 0.933 457 K CB 0.067 32.542 32.500 -0.041 0.000 0.717 457 K HN -0.022 nan 8.250 nan 0.000 0.442 458 K N 0.086 120.448 120.400 -0.063 0.000 2.076 458 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 458 K C 1.877 178.445 176.600 -0.054 0.000 1.051 458 K CA 1.994 58.251 56.287 -0.051 0.000 0.949 458 K CB -0.145 32.323 32.500 -0.053 0.000 0.726 458 K HN 0.330 nan 8.250 nan 0.000 0.443 459 T N -2.221 112.285 114.554 -0.081 0.000 3.040 459 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 459 T C 0.193 174.848 174.700 -0.076 0.000 1.064 459 T CA -0.108 61.942 62.100 -0.083 0.000 1.110 459 T CB 0.048 68.849 68.868 -0.112 0.000 0.921 459 T HN -0.034 nan 8.240 nan 0.000 0.480 460 E N 2.874 123.023 120.200 -0.086 0.000 2.261 460 E HA 0.221 4.571 4.350 -0.000 0.000 0.239 460 E C 0.434 177.038 176.600 0.006 0.000 0.991 460 E CA -0.100 56.272 56.400 -0.046 0.000 0.847 460 E CB 0.960 30.614 29.700 -0.076 0.000 1.223 460 E HN 0.608 nan 8.360 nan 0.000 0.446 461 T N -1.550 113.013 114.554 0.014 0.000 3.085 461 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 461 T C 1.541 176.277 174.700 0.060 0.000 1.127 461 T CA 0.412 62.532 62.100 0.033 0.000 1.103 461 T CB 0.279 69.159 68.868 0.020 0.000 0.921 461 T HN 0.212 nan 8.240 nan 0.000 0.510 462 E N 1.827 122.069 120.200 0.069 0.000 2.028 462 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 462 E C 1.177 177.872 176.600 0.157 0.000 0.988 462 E CA 1.160 57.618 56.400 0.097 0.000 0.799 462 E CB -0.259 29.496 29.700 0.092 0.000 0.755 462 E HN 0.688 nan 8.360 nan 0.000 0.447 463 T N -0.281 114.389 114.554 0.194 0.000 2.939 463 T HA 0.077 4.427 4.350 -0.000 0.000 0.319 463 T C 0.254 175.175 174.700 0.368 0.000 1.082 463 T CA -0.059 62.249 62.100 0.345 0.000 1.133 463 T CB 1.097 70.136 68.868 0.285 0.000 1.019 463 T HN 0.117 nan 8.240 nan 0.000 0.548 464 S N 2.447 118.446 115.700 0.498 0.000 2.715 464 S HA 0.793 5.263 4.470 -0.000 0.000 0.307 464 S C -1.080 173.706 174.600 0.311 0.000 1.119 464 S CA -1.135 57.234 58.200 0.282 0.000 0.937 464 S CB 1.576 64.838 63.200 0.102 0.000 1.150 464 S HN 0.878 nan 8.310 nan 0.000 0.521 465 L N 1.659 122.982 121.223 0.168 0.000 2.410 465 L HA 0.456 4.796 4.340 -0.000 0.000 0.270 465 L C -0.429 176.507 176.870 0.110 0.000 0.983 465 L CA -0.419 54.518 54.840 0.161 0.000 0.822 465 L CB 1.859 44.021 42.059 0.171 0.000 1.285 465 L HN 1.015 nan 8.230 nan 0.000 0.409 466 H N 6.136 125.214 119.070 0.014 0.000 2.972 466 H HA 0.090 4.646 4.556 -0.000 0.000 0.343 466 H C -1.905 173.438 175.328 0.026 0.000 1.054 466 H CA -0.841 55.203 56.048 -0.008 0.000 1.412 466 H CB 1.362 31.113 29.762 -0.017 0.000 1.385 466 H HN 0.477 nan 8.280 nan 0.000 0.600 467 P HA -0.207 nan 4.420 nan 0.000 0.215 467 P C 1.879 179.304 177.300 0.209 0.000 1.153 467 P CA 0.711 63.858 63.100 0.079 0.000 0.853 467 P CB 0.239 31.912 31.700 -0.045 0.000 0.788 468 L N -0.381 121.072 121.223 0.384 0.000 2.042 468 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 468 L C 2.366 179.307 176.870 0.118 0.000 1.076 468 L CA 1.719 56.663 54.840 0.172 0.000 0.749 468 L CB -1.563 40.526 42.059 0.050 0.000 0.893 468 L HN -0.153 nan 8.230 nan 0.000 0.432 469 L N -1.231 120.099 121.223 0.179 0.000 2.201 469 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 469 L C 2.557 179.605 176.870 0.296 0.000 1.105 469 L CA 0.951 55.926 54.840 0.224 0.000 0.775 469 L CB -0.625 41.620 42.059 0.310 0.000 0.913 469 L HN 0.436 nan 8.230 nan 0.000 0.440 470 Q N -0.283 119.653 119.800 0.227 0.000 2.083 470 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 470 Q C 2.152 178.241 176.000 0.148 0.000 0.969 470 Q CA 0.976 56.897 55.803 0.197 0.000 0.838 470 Q CB 0.066 28.881 28.738 0.130 0.000 0.900 470 Q HN 0.454 nan 8.270 nan 0.000 0.436 471 E N 0.935 121.192 120.200 0.095 0.000 2.051 471 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 471 E C 2.050 178.649 176.600 -0.002 0.000 0.991 471 E CA 0.892 57.317 56.400 0.042 0.000 0.799 471 E CB -0.284 29.428 29.700 0.020 0.000 0.748 471 E HN 0.396 nan 8.360 nan 0.000 0.449 472 I N 0.144 120.691 120.570 -0.039 0.000 2.208 472 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 472 I C 2.020 178.000 176.117 -0.228 0.000 1.097 472 I CA 1.278 62.463 61.300 -0.191 0.000 1.363 472 I CB -0.230 37.623 38.000 -0.246 0.000 1.051 472 I HN 0.080 nan 8.210 nan 0.000 0.413 473 Y N 0.610 120.917 120.300 0.011 0.000 2.544 473 Y HA 0.048 4.598 4.550 -0.000 0.000 0.286 473 Y C 1.274 177.185 175.900 0.018 0.000 1.141 473 Y CA 0.088 58.197 58.100 0.014 0.000 1.299 473 Y CB -0.344 38.138 38.460 0.037 0.000 1.030 473 Y HN -0.006 nan 8.280 nan 0.000 0.543 474 K N 2.010 122.485 120.400 0.126 0.000 2.569 474 K HA -0.044 4.276 4.320 -0.000 0.000 0.280 474 K C -0.771 175.883 176.600 0.090 0.000 0.984 474 K CA 1.129 57.471 56.287 0.091 0.000 1.064 474 K CB -0.005 32.529 32.500 0.056 0.000 0.866 474 K HN 0.276 nan 8.250 nan 0.000 0.492 475 D N 0.000 120.453 120.400 0.088 0.000 6.856 475 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 475 D CA 0.000 54.055 54.000 0.091 0.000 0.868 475 D CB 0.000 40.872 40.800 0.120 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683