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 3kdu_1_B DATA FIRST_RESID 193 DATA SEQUENCE SHMEDSETAD LKSLAKRIYE AYLKNFNMNK VKARVILSGK AXNNPPFVIH DATA SEQUENCE DMETLCMAEK TLVXXXVANG IQNKEAEVRI FHCCQCTSVE TVTELTEFAK DATA SEQUENCE AIPGFANLDL NDQVTLLKYG VYEAIFAMLS SVMNKDGMLV AYGNGFITRE DATA SEQUENCE FLKSLRKPFC DIMEPKFDFA MKFNALELDD SDISLFVAAI ICCGDRPGLL DATA SEQUENCE NVGHIEKMQE GIVHVLRLHL QSNHPDDIFL FPKLLQKMAD LRQLVTEHAQ DATA SEQUENCE LVQIIKKTES DAALHPLLQE IYRDMY 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 193 S HA 0.000 nan 4.470 nan 0.000 0.327 193 S C 0.000 174.635 174.600 0.058 0.000 1.055 193 S CA 0.000 58.209 58.200 0.015 0.000 1.107 193 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 194 H N 1.216 120.284 119.070 -0.003 0.000 2.895 194 H HA 0.793 5.348 4.556 -0.002 0.000 0.373 194 H C -0.327 175.000 175.328 -0.003 0.000 1.174 194 H CA -1.107 54.940 56.048 -0.002 0.000 1.144 194 H CB 0.480 30.242 29.762 -0.001 0.000 1.793 194 H HN 0.569 nan 8.280 nan 0.000 0.551 195 M N -0.349 119.283 119.600 0.053 0.000 2.245 195 M HA 0.190 4.668 4.480 -0.002 0.000 0.330 195 M C 0.333 176.700 176.300 0.112 0.000 1.098 195 M CA -0.325 54.986 55.300 0.017 0.000 1.172 195 M CB 0.740 33.359 32.600 0.032 0.000 1.467 195 M HN 0.807 nan 8.290 nan 0.000 0.454 196 E N 2.285 122.508 120.200 0.039 0.000 2.558 196 E HA -0.061 4.288 4.350 -0.002 0.000 0.255 196 E C -0.820 175.839 176.600 0.099 0.000 0.968 196 E CA -0.275 56.172 56.400 0.078 0.000 0.939 196 E CB 0.496 30.211 29.700 0.025 0.000 0.921 196 E HN 0.749 nan 8.360 nan 0.000 0.477 197 D N 2.328 122.797 120.400 0.116 0.000 2.433 197 D HA -0.028 4.611 4.640 -0.002 0.000 0.255 197 D C 0.894 177.222 176.300 0.046 0.000 1.226 197 D CA -0.012 54.028 54.000 0.068 0.000 1.015 197 D CB 0.780 41.606 40.800 0.042 0.000 1.091 197 D HN 0.354 nan 8.370 nan 0.000 0.527 198 S N -1.868 113.852 115.700 0.034 0.000 2.453 198 S HA -0.190 4.279 4.470 -0.002 0.000 0.231 198 S C 1.708 176.326 174.600 0.031 0.000 1.005 198 S CA 1.022 59.240 58.200 0.029 0.000 0.949 198 S CB -0.544 62.669 63.200 0.023 0.000 0.774 198 S HN 0.481 nan 8.310 nan 0.000 0.510 199 E N 1.921 122.141 120.200 0.033 0.000 2.031 199 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 199 E C 2.359 178.982 176.600 0.038 0.000 0.994 199 E CA 1.968 58.392 56.400 0.040 0.000 0.800 199 E CB -1.447 28.280 29.700 0.045 0.000 0.752 199 E HN 0.946 nan 8.360 nan 0.000 0.447 200 T N -1.437 113.139 114.554 0.036 0.000 2.951 200 T HA 0.124 4.473 4.350 -0.002 0.000 0.268 200 T C 2.033 176.744 174.700 0.018 0.000 1.073 200 T CA 1.678 63.790 62.100 0.020 0.000 1.134 200 T CB -0.447 68.435 68.868 0.023 0.000 0.884 200 T HN 0.379 nan 8.240 nan 0.000 0.479 201 A N 1.921 124.756 122.820 0.026 0.000 1.908 201 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 201 A C 2.197 179.796 177.584 0.026 0.000 1.181 201 A CA 1.968 54.020 52.037 0.025 0.000 0.627 201 A CB -0.914 18.102 19.000 0.026 0.000 0.818 201 A HN 0.546 nan 8.150 nan 0.000 0.445 202 D N 0.030 120.447 120.400 0.027 0.000 2.117 202 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 202 D C 1.969 178.286 176.300 0.028 0.000 0.987 202 D CA 1.118 55.136 54.000 0.030 0.000 0.829 202 D CB -0.356 40.464 40.800 0.034 0.000 0.961 202 D HN 0.474 nan 8.370 nan 0.000 0.460 203 L N 0.550 121.784 121.223 0.017 0.000 2.017 203 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 203 L C 2.390 179.263 176.870 0.006 0.000 1.073 203 L CA 1.190 56.028 54.840 -0.004 0.000 0.745 203 L CB -0.326 41.696 42.059 -0.062 0.000 0.894 203 L HN -0.053 nan 8.230 nan 0.000 0.432 204 K N -0.392 120.017 120.400 0.015 0.000 2.057 204 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 204 K C 2.363 178.991 176.600 0.046 0.000 1.049 204 K CA 1.524 57.833 56.287 0.036 0.000 0.931 204 K CB -0.152 32.368 32.500 0.034 0.000 0.714 204 K HN 0.137 nan 8.250 nan 0.000 0.440 205 S N 1.304 117.028 115.700 0.039 0.000 2.368 205 S HA -0.128 4.341 4.470 -0.002 0.000 0.225 205 S C 1.783 176.410 174.600 0.046 0.000 1.030 205 S CA 0.935 59.161 58.200 0.043 0.000 0.999 205 S CB -0.218 63.003 63.200 0.036 0.000 0.844 205 S HN 0.174 nan 8.310 nan 0.000 0.459 206 L N 2.009 123.256 121.223 0.039 0.000 2.042 206 L HA -0.040 4.299 4.340 -0.002 0.000 0.210 206 L C 2.338 179.235 176.870 0.044 0.000 1.076 206 L CA 2.013 56.877 54.840 0.040 0.000 0.749 206 L CB -1.193 40.888 42.059 0.036 0.000 0.893 206 L HN 0.249 nan 8.230 nan 0.000 0.432 207 A N -0.605 122.234 122.820 0.031 0.000 1.902 207 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 207 A C 2.434 180.050 177.584 0.054 0.000 1.181 207 A CA 1.939 53.975 52.037 -0.002 0.000 0.623 207 A CB -0.678 18.302 19.000 -0.034 0.000 0.818 207 A HN 0.448 nan 8.150 nan 0.000 0.443 208 K N 0.063 120.519 120.400 0.093 0.000 2.026 208 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 208 K C 2.199 178.885 176.600 0.144 0.000 1.048 208 K CA 1.612 57.989 56.287 0.150 0.000 0.929 208 K CB -0.334 32.234 32.500 0.112 0.000 0.713 208 K HN 0.490 nan 8.250 nan 0.000 0.439 209 R N 0.265 120.824 120.500 0.099 0.000 2.073 209 R HA -0.051 4.288 4.340 -0.002 0.000 0.234 209 R C 2.556 178.928 176.300 0.120 0.000 1.134 209 R CA 1.733 57.883 56.100 0.083 0.000 0.952 209 R CB -0.365 29.966 30.300 0.052 0.000 0.850 209 R HN 0.241 nan 8.270 nan 0.000 0.433 210 I N -0.374 120.278 120.570 0.137 0.000 2.163 210 I HA -0.331 3.837 4.170 -0.002 0.000 0.243 210 I C 2.338 178.694 176.117 0.399 0.000 1.085 210 I CA 1.203 62.634 61.300 0.218 0.000 1.347 210 I CB -0.414 37.689 38.000 0.170 0.000 1.044 210 I HN 0.188 nan 8.210 nan 0.000 0.408 211 Y N 2.026 122.409 120.300 0.138 0.000 2.165 211 Y HA -0.280 4.269 4.550 -0.002 0.000 0.286 211 Y C 2.380 178.413 175.900 0.221 0.000 1.155 211 Y CA 1.639 59.815 58.100 0.125 0.000 1.164 211 Y CB -0.582 37.893 38.460 0.025 0.000 0.978 211 Y HN 0.241 nan 8.280 nan 0.000 0.513 212 E N -0.366 119.902 120.200 0.114 0.000 2.077 212 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 212 E C 2.396 179.060 176.600 0.107 0.000 0.989 212 E CA 1.119 57.521 56.400 0.003 0.000 0.800 212 E CB -0.343 29.364 29.700 0.012 0.000 0.746 212 E HN 0.509 nan 8.360 nan 0.000 0.452 213 A N 0.552 123.501 122.820 0.215 0.000 1.940 213 A HA -0.227 4.091 4.320 -0.002 0.000 0.219 213 A C 2.006 179.868 177.584 0.465 0.000 1.176 213 A CA 1.437 53.645 52.037 0.285 0.000 0.631 213 A CB -0.712 18.435 19.000 0.244 0.000 0.814 213 A HN 0.461 nan 8.150 nan 0.000 0.446 214 Y N 0.263 120.808 120.300 0.407 0.000 2.184 214 Y HA -0.071 4.478 4.550 -0.002 0.000 0.290 214 Y C 1.922 177.949 175.900 0.211 0.000 1.129 214 Y CA 1.731 59.988 58.100 0.262 0.000 1.144 214 Y CB -0.176 38.398 38.460 0.190 0.000 0.995 214 Y HN 0.194 nan 8.280 nan 0.000 0.513 215 L N 0.527 121.899 121.223 0.249 0.000 2.141 215 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 215 L C 2.562 179.421 176.870 -0.018 0.000 1.094 215 L CA 1.637 56.515 54.840 0.063 0.000 0.763 215 L CB -0.524 41.504 42.059 -0.052 0.000 0.908 215 L HN 0.186 nan 8.230 nan 0.000 0.437 216 K N 0.068 120.461 120.400 -0.012 0.000 2.097 216 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 216 K C 1.587 178.116 176.600 -0.119 0.000 1.050 216 K CA 1.125 57.383 56.287 -0.049 0.000 0.938 216 K CB 0.166 32.652 32.500 -0.024 0.000 0.718 216 K HN 0.335 nan 8.250 nan 0.000 0.442 217 N N -0.561 118.014 118.700 -0.208 0.000 2.322 217 N HA 0.034 4.773 4.740 -0.002 0.000 0.181 217 N C -0.664 174.415 175.510 -0.717 0.000 1.088 217 N CA 0.315 53.092 53.050 -0.455 0.000 0.885 217 N CB 0.559 38.734 38.487 -0.520 0.000 1.013 217 N HN -0.008 nan 8.380 nan 0.000 0.472 218 F N 0.845 120.642 119.950 -0.256 0.000 2.347 218 F HA 0.328 4.854 4.527 -0.002 0.000 0.366 218 F C 1.392 177.076 175.800 -0.195 0.000 1.107 218 F CA -0.855 56.973 58.000 -0.287 0.000 1.058 218 F CB 1.016 39.697 39.000 -0.531 0.000 1.236 218 F HN -0.181 nan 8.300 nan 0.000 0.456 219 N N 1.730 120.445 118.700 0.024 0.000 2.061 219 N HA -0.202 4.537 4.740 -0.002 0.000 0.193 219 N C 0.699 176.243 175.510 0.057 0.000 1.030 219 N CA 1.029 54.096 53.050 0.028 0.000 0.856 219 N CB 0.050 38.559 38.487 0.038 0.000 1.023 219 N HN 0.404 nan 8.380 nan 0.000 0.424 220 M N 1.374 121.023 119.600 0.082 0.000 2.084 220 M HA 0.216 4.695 4.480 -0.002 0.000 0.351 220 M C -1.116 175.203 176.300 0.032 0.000 1.240 220 M CA -0.659 54.685 55.300 0.073 0.000 1.083 220 M CB 0.672 33.324 32.600 0.087 0.000 1.593 220 M HN 0.183 nan 8.290 nan 0.000 0.463 221 N N 2.926 121.661 118.700 0.059 0.000 2.701 221 N HA 0.435 5.174 4.740 -0.002 0.000 0.290 221 N C 0.041 175.634 175.510 0.139 0.000 1.338 221 N CA -0.884 52.226 53.050 0.098 0.000 0.799 221 N CB 0.674 39.264 38.487 0.171 0.000 1.491 221 N HN 0.550 nan 8.380 nan 0.000 0.540 222 K N -0.508 120.005 120.400 0.188 0.000 2.026 222 K HA -0.038 4.281 4.320 -0.002 0.000 0.208 222 K C 1.286 177.960 176.600 0.124 0.000 1.048 222 K CA 1.271 57.646 56.287 0.147 0.000 0.929 222 K CB -0.346 32.240 32.500 0.143 0.000 0.713 222 K HN 0.364 nan 8.250 nan 0.000 0.439 223 V N 1.857 121.852 119.914 0.136 0.000 2.252 223 V HA -0.315 3.804 4.120 -0.002 0.000 0.249 223 V C 2.189 178.339 176.094 0.094 0.000 1.056 223 V CA 2.074 64.440 62.300 0.110 0.000 1.022 223 V CB -0.418 31.478 31.823 0.122 0.000 0.641 223 V HN 0.378 nan 8.190 nan 0.000 0.445 224 K N -0.052 120.407 120.400 0.098 0.000 2.057 224 K HA -0.125 4.193 4.320 -0.002 0.000 0.207 224 K C 2.309 178.960 176.600 0.085 0.000 1.049 224 K CA 1.450 57.787 56.287 0.084 0.000 0.931 224 K CB -0.444 32.106 32.500 0.083 0.000 0.714 224 K HN 0.486 nan 8.250 nan 0.000 0.440 225 A N 1.725 124.602 122.820 0.095 0.000 1.902 225 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 225 A C 2.032 179.672 177.584 0.093 0.000 1.181 225 A CA 1.265 53.363 52.037 0.101 0.000 0.623 225 A CB -0.277 18.788 19.000 0.107 0.000 0.818 225 A HN 0.125 nan 8.150 nan 0.000 0.443 226 R N -0.434 120.117 120.500 0.084 0.000 2.115 226 R HA -0.027 4.312 4.340 -0.002 0.000 0.226 226 R C 2.063 178.395 176.300 0.053 0.000 1.100 226 R CA 1.200 57.342 56.100 0.070 0.000 0.980 226 R CB -1.175 29.163 30.300 0.064 0.000 0.875 226 R HN 0.441 nan 8.270 nan 0.000 0.445 227 V N 1.653 121.600 119.914 0.054 0.000 2.287 227 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 227 V C 2.391 178.507 176.094 0.036 0.000 1.053 227 V CA 1.725 64.051 62.300 0.042 0.000 1.027 227 V CB -0.410 31.440 31.823 0.045 0.000 0.646 227 V HN 0.163 nan 8.190 nan 0.000 0.447 228 I N -0.505 120.093 120.570 0.047 0.000 2.163 228 I HA -0.242 3.926 4.170 -0.002 0.000 0.240 228 I C 2.288 178.413 176.117 0.013 0.000 1.081 228 I CA 1.609 62.933 61.300 0.040 0.000 1.353 228 I CB -0.391 37.651 38.000 0.070 0.000 1.054 228 I HN 0.221 nan 8.210 nan 0.000 0.407 229 L N 0.467 121.707 121.223 0.029 0.000 2.191 229 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 229 L C 2.421 179.276 176.870 -0.026 0.000 1.103 229 L CA 1.466 56.305 54.840 -0.001 0.000 0.769 229 L CB -0.574 41.525 42.059 0.067 0.000 0.908 229 L HN 0.377 nan 8.230 nan 0.000 0.438 230 S N -0.884 114.813 115.700 -0.004 0.000 2.575 230 S HA 0.186 4.655 4.470 -0.002 0.000 0.215 230 S C 1.434 176.023 174.600 -0.020 0.000 0.966 230 S CA 0.224 58.418 58.200 -0.010 0.000 0.911 230 S CB 0.312 63.516 63.200 0.006 0.000 0.780 230 S HN 0.488 nan 8.310 nan 0.000 0.514 231 G N 0.767 109.551 108.800 -0.026 0.000 2.221 231 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.265 231 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.265 231 G C 0.325 175.219 174.900 -0.009 0.000 1.041 231 G CA 0.304 45.388 45.100 -0.026 0.000 0.807 231 G HN 0.559 nan 8.290 nan 0.000 0.502 232 K N -1.202 119.200 120.400 0.002 0.000 2.440 232 K HA 0.724 5.042 4.320 -0.002 0.000 0.206 232 K C 1.265 177.873 176.600 0.015 0.000 1.025 232 K CA 0.672 56.964 56.287 0.008 0.000 1.135 232 K CB 0.650 33.157 32.500 0.012 0.000 0.856 232 K HN 1.259 nan 8.250 nan 0.000 0.502 236 N N 2.386 121.108 118.700 0.036 0.000 2.519 236 N HA 0.515 5.254 4.740 -0.002 0.000 0.291 236 N C -2.901 172.639 175.510 0.051 0.000 1.107 236 N CA -1.079 51.998 53.050 0.045 0.000 0.904 236 N CB 1.574 40.094 38.487 0.054 0.000 1.500 236 N HN 0.443 nan 8.380 nan 0.000 0.510 237 P HA 0.323 nan 4.420 nan 0.000 0.268 237 P C -2.585 174.758 177.300 0.071 0.000 1.205 237 P CA -0.586 62.533 63.100 0.032 0.000 0.771 237 P CB 0.082 31.786 31.700 0.007 0.000 0.858 238 P HA 0.093 nan 4.420 nan 0.000 0.268 238 P C -0.453 176.954 177.300 0.177 0.000 1.205 238 P CA -0.200 62.988 63.100 0.148 0.000 0.771 238 P CB 0.377 32.173 31.700 0.160 0.000 0.858 239 F N 3.363 123.372 119.950 0.098 0.000 2.533 239 F HA 0.087 4.613 4.527 -0.001 0.000 0.378 239 F C 0.056 175.943 175.800 0.146 0.000 1.070 239 F CA -0.071 57.987 58.000 0.096 0.000 1.172 239 F CB 0.345 39.389 39.000 0.075 0.000 1.085 239 F HN 0.005 nan 8.300 nan 0.000 0.552 240 V N 8.608 128.317 119.914 -0.342 0.000 2.427 240 V HA 0.112 4.231 4.120 -0.002 0.000 0.268 240 V C 0.374 176.377 176.094 -0.151 0.000 1.046 240 V CA -0.325 61.928 62.300 -0.078 0.000 0.970 240 V CB 0.559 32.367 31.823 -0.025 0.000 1.001 240 V HN 0.506 nan 8.190 nan 0.000 0.476 241 I N 6.356 126.966 120.570 0.066 0.000 2.307 241 I HA 0.354 4.523 4.170 -0.002 0.000 0.289 241 I C 0.708 176.750 176.117 -0.125 0.000 1.021 241 I CA -0.093 61.186 61.300 -0.034 0.000 1.224 241 I CB 0.483 38.523 38.000 0.067 0.000 1.376 241 I HN 0.943 nan 8.210 nan 0.000 0.470 242 H N 2.054 120.886 119.070 -0.396 0.000 3.540 242 H HA 0.359 4.915 4.556 -0.001 0.000 0.259 242 H C -0.712 174.263 175.328 -0.587 0.000 1.197 242 H CA -0.569 55.270 56.048 -0.349 0.000 1.136 242 H CB 0.372 30.060 29.762 -0.124 0.000 1.605 242 H HN 0.530 nan 8.280 nan 0.000 0.657 243 D N -1.035 118.598 120.400 -1.279 0.000 2.768 243 D HA 0.076 4.715 4.640 -0.002 0.000 0.327 243 D C 0.860 176.732 176.300 -0.713 0.000 1.302 243 D CA -0.859 52.623 54.000 -0.863 0.000 0.897 243 D CB 0.433 40.960 40.800 -0.455 0.000 1.420 243 D HN -0.095 nan 8.370 nan 0.000 0.494 244 M N -0.047 119.423 119.600 -0.216 0.000 2.175 244 M HA -0.024 4.455 4.480 -0.002 0.000 0.264 244 M C 1.772 178.016 176.300 -0.093 0.000 1.063 244 M CA 1.554 56.822 55.300 -0.054 0.000 1.119 244 M CB -1.110 31.518 32.600 0.047 0.000 1.377 244 M HN 0.747 nan 8.290 nan 0.000 0.415 245 E N 0.234 120.360 120.200 -0.124 0.000 2.031 245 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 245 E C 1.786 178.352 176.600 -0.057 0.000 0.994 245 E CA 2.149 58.504 56.400 -0.075 0.000 0.800 245 E CB 0.106 29.767 29.700 -0.065 0.000 0.752 245 E HN 0.582 nan 8.360 nan 0.000 0.447 246 T N -0.169 114.294 114.554 -0.151 0.000 2.915 246 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 246 T C 1.925 176.680 174.700 0.092 0.000 1.071 246 T CA 1.008 63.114 62.100 0.010 0.000 1.132 246 T CB -0.265 68.467 68.868 -0.226 0.000 0.878 246 T HN 0.143 nan 8.240 nan 0.000 0.479 247 L N 1.079 122.245 121.223 -0.095 0.000 2.027 247 L HA 0.082 4.421 4.340 -0.002 0.000 0.206 247 L C 2.618 179.504 176.870 0.026 0.000 1.074 247 L CA 1.301 56.136 54.840 -0.008 0.000 0.745 247 L CB -1.090 40.981 42.059 0.020 0.000 0.898 247 L HN 0.382 nan 8.230 nan 0.000 0.433 248 C N -0.668 118.637 119.300 0.009 0.000 2.413 248 C HA -0.187 4.272 4.460 -0.002 0.000 0.276 248 C C 2.737 177.717 174.990 -0.017 0.000 1.248 248 C CA 1.187 60.207 59.018 0.004 0.000 1.742 248 C CB -0.866 26.875 27.740 0.003 0.000 2.017 248 C HN 0.745 nan 8.230 nan 0.000 0.481 249 M N 2.077 121.670 119.600 -0.011 0.000 2.086 249 M HA -0.009 4.470 4.480 -0.002 0.000 0.261 249 M C 2.209 178.352 176.300 -0.261 0.000 1.067 249 M CA 2.151 57.397 55.300 -0.090 0.000 1.116 249 M CB -0.965 31.638 32.600 0.004 0.000 1.348 249 M HN 0.267 nan 8.290 nan 0.000 0.407 250 A N -0.551 122.118 122.820 -0.252 0.000 1.933 250 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 250 A C 2.040 179.547 177.584 -0.128 0.000 1.175 250 A CA 1.970 53.831 52.037 -0.293 0.000 0.628 250 A CB -0.918 18.078 19.000 -0.007 0.000 0.814 250 A HN 0.687 nan 8.150 nan 0.000 0.444 251 E N -0.247 119.920 120.200 -0.055 0.000 2.153 251 E HA -0.170 4.178 4.350 -0.002 0.000 0.194 251 E C 1.926 178.502 176.600 -0.039 0.000 0.988 251 E CA 1.283 57.669 56.400 -0.022 0.000 0.811 251 E CB -0.079 29.624 29.700 0.006 0.000 0.746 251 E HN 0.600 nan 8.360 nan 0.000 0.466 252 K N -0.334 120.024 120.400 -0.069 0.000 2.167 252 K HA -0.050 4.269 4.320 -0.002 0.000 0.203 252 K C 2.191 178.743 176.600 -0.080 0.000 1.052 252 K CA 1.586 57.835 56.287 -0.064 0.000 0.956 252 K CB 0.174 32.636 32.500 -0.065 0.000 0.735 252 K HN 0.199 nan 8.250 nan 0.000 0.451 253 T N -2.185 112.290 114.554 -0.133 0.000 3.000 253 T HA 0.166 4.515 4.350 -0.002 0.000 0.248 253 T C 1.699 176.349 174.700 -0.083 0.000 1.034 253 T CA -0.071 61.951 62.100 -0.131 0.000 1.060 253 T CB 0.055 68.791 68.868 -0.221 0.000 0.983 253 T HN -0.007 nan 8.240 nan 0.000 0.482 254 L N 1.585 122.762 121.223 -0.077 0.000 2.556 254 L HA 0.468 4.807 4.340 -0.002 0.000 0.226 254 L C 0.994 177.884 176.870 0.034 0.000 1.089 254 L CA -0.242 54.594 54.840 -0.006 0.000 0.864 254 L CB 0.771 42.830 42.059 0.000 0.000 1.067 254 L HN 0.309 nan 8.230 nan 0.000 0.477 260 A N 3.161 125.996 122.820 0.024 0.000 2.671 260 A HA 0.608 4.927 4.320 -0.002 0.000 0.306 260 A C 1.020 178.616 177.584 0.021 0.000 1.473 260 A CA 0.514 52.565 52.037 0.023 0.000 1.155 260 A CB -0.792 18.230 19.000 0.037 0.000 1.123 260 A HN 2.135 nan 8.150 nan 0.000 0.545 261 N N 1.607 120.315 118.700 0.014 0.000 2.398 261 N HA 0.172 4.911 4.740 -0.002 0.000 0.188 261 N C 1.430 176.948 175.510 0.014 0.000 1.122 261 N CA 0.786 53.843 53.050 0.012 0.000 0.866 261 N CB 0.087 38.578 38.487 0.007 0.000 0.970 261 N HN 0.781 nan 8.380 nan 0.000 0.462 262 G N -1.025 107.783 108.800 0.014 0.000 2.838 262 G HA2 0.346 4.305 3.960 -0.002 0.000 0.210 262 G HA3 0.346 4.305 3.960 -0.002 0.000 0.210 262 G C 1.325 176.246 174.900 0.036 0.000 1.153 262 G CA 1.221 46.329 45.100 0.013 0.000 0.778 262 G HN 0.780 nan 8.290 nan 0.000 0.539 263 I N -0.907 119.695 120.570 0.054 0.000 4.057 263 I HA 0.264 4.432 4.170 -0.002 0.000 0.334 263 I C 2.169 178.323 176.117 0.061 0.000 1.308 263 I CA 1.318 62.673 61.300 0.092 0.000 1.125 263 I CB -0.435 37.650 38.000 0.142 0.000 1.034 263 I HN 0.267 nan 8.210 nan 0.000 0.401 264 Q N 0.922 120.746 119.800 0.040 0.000 2.156 264 Q HA -0.345 3.994 4.340 -0.002 0.000 0.211 264 Q C 1.756 177.771 176.000 0.025 0.000 0.995 264 Q CA 3.032 58.851 55.803 0.028 0.000 0.877 264 Q CB -0.885 27.865 28.738 0.020 0.000 0.920 264 Q HN 0.953 nan 8.270 nan 0.000 0.416 265 N N -1.002 117.714 118.700 0.027 0.000 2.236 265 N HA 0.173 4.911 4.740 -0.002 0.000 0.196 265 N C -0.112 175.410 175.510 0.021 0.000 1.114 265 N CA -0.187 52.875 53.050 0.021 0.000 0.859 265 N CB 0.519 39.018 38.487 0.019 0.000 0.982 265 N HN 0.317 nan 8.380 nan 0.000 0.493 266 K N 1.069 121.486 120.400 0.028 0.000 2.102 266 K HA 0.110 4.429 4.320 -0.002 0.000 0.244 266 K C 0.151 176.744 176.600 -0.012 0.000 1.021 266 K CA -0.414 55.885 56.287 0.020 0.000 0.913 266 K CB 0.904 33.430 32.500 0.044 0.000 1.062 266 K HN 0.094 nan 8.250 nan 0.000 0.485 267 E N 0.417 120.593 120.200 -0.040 0.000 2.413 267 E HA -0.052 4.297 4.350 -0.002 0.000 0.263 267 E C 0.753 177.282 176.600 -0.118 0.000 1.015 267 E CA 0.010 56.363 56.400 -0.078 0.000 0.916 267 E CB 0.899 30.534 29.700 -0.108 0.000 0.947 267 E HN 0.643 nan 8.360 nan 0.000 0.440 268 A N 4.421 127.184 122.820 -0.094 0.000 1.903 268 A HA -0.296 4.023 4.320 -0.002 0.000 0.219 268 A C 1.809 179.283 177.584 -0.183 0.000 1.191 268 A CA 2.162 54.154 52.037 -0.075 0.000 0.638 268 A CB -0.613 18.386 19.000 -0.002 0.000 0.823 268 A HN 0.831 nan 8.150 nan 0.000 0.451 269 E N -0.643 119.342 120.200 -0.359 0.000 2.097 269 E HA -0.142 4.206 4.350 -0.002 0.000 0.196 269 E C 1.948 178.094 176.600 -0.757 0.000 1.000 269 E CA 1.435 57.404 56.400 -0.717 0.000 0.804 269 E CB -0.370 28.577 29.700 -1.255 0.000 0.740 269 E HN 0.378 nan 8.360 nan 0.000 0.454 270 V N 0.503 120.080 119.914 -0.560 0.000 2.407 270 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 270 V C 2.091 178.008 176.094 -0.294 0.000 1.041 270 V CA 1.580 63.667 62.300 -0.355 0.000 1.040 270 V CB -0.344 31.346 31.823 -0.221 0.000 0.671 270 V HN 0.207 nan 8.190 nan 0.000 0.455 271 R N -0.023 120.385 120.500 -0.154 0.000 2.091 271 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 271 R C 2.233 178.543 176.300 0.017 0.000 1.136 271 R CA 1.760 57.843 56.100 -0.028 0.000 0.959 271 R CB -0.540 29.767 30.300 0.012 0.000 0.856 271 R HN 0.425 nan 8.270 nan 0.000 0.437 272 I N 0.231 120.803 120.570 0.004 0.000 2.179 272 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 272 I C 2.344 178.557 176.117 0.159 0.000 1.088 272 I CA 1.077 62.422 61.300 0.076 0.000 1.357 272 I CB -0.373 37.660 38.000 0.055 0.000 1.051 272 I HN 0.042 nan 8.210 nan 0.000 0.409 273 F N 1.915 121.838 119.950 -0.045 0.000 2.087 273 F HA -0.304 4.222 4.527 -0.002 0.000 0.299 273 F C 2.670 178.543 175.800 0.121 0.000 1.100 273 F CA 1.910 59.937 58.000 0.045 0.000 1.226 273 F CB -0.757 38.258 39.000 0.023 0.000 0.983 273 F HN 0.172 nan 8.300 nan 0.000 0.479 274 H N -1.338 117.742 119.070 0.016 0.000 2.389 274 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 274 H C 2.629 177.940 175.328 -0.029 0.000 1.081 274 H CA 1.422 57.413 56.048 -0.096 0.000 1.345 274 H CB -1.195 28.544 29.762 -0.039 0.000 1.393 274 H HN 0.320 nan 8.280 nan 0.000 0.520 275 C N 0.007 119.391 119.300 0.141 0.000 2.429 275 C HA -0.132 4.327 4.460 -0.002 0.000 0.277 275 C C 3.108 178.140 174.990 0.071 0.000 1.262 275 C CA 0.715 59.787 59.018 0.089 0.000 1.733 275 C CB -0.936 26.853 27.740 0.081 0.000 2.010 275 C HN 0.610 nan 8.230 nan 0.000 0.483 276 C N 0.117 119.484 119.300 0.112 0.000 2.425 276 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 276 C C 2.709 177.757 174.990 0.095 0.000 1.280 276 C CA 0.941 60.036 59.018 0.128 0.000 1.744 276 C CB -1.570 26.312 27.740 0.237 0.000 1.989 276 C HN 0.649 nan 8.230 nan 0.000 0.491 277 Q N -0.536 119.299 119.800 0.059 0.000 2.119 277 Q HA -0.179 4.160 4.340 -0.002 0.000 0.201 277 Q C 2.375 178.349 176.000 -0.045 0.000 0.972 277 Q CA 1.750 57.558 55.803 0.007 0.000 0.847 277 Q CB -0.331 28.375 28.738 -0.054 0.000 0.903 277 Q HN 0.735 nan 8.270 nan 0.000 0.433 278 C N 0.249 119.542 119.300 -0.011 0.000 2.413 278 C HA -0.153 4.305 4.460 -0.002 0.000 0.276 278 C C 2.805 177.773 174.990 -0.037 0.000 1.236 278 C CA 1.343 60.350 59.018 -0.018 0.000 1.735 278 C CB -1.123 26.630 27.740 0.022 0.000 2.031 278 C HN 0.573 nan 8.230 nan 0.000 0.474 279 T N 1.374 115.908 114.554 -0.033 0.000 2.708 279 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 279 T C 2.057 176.720 174.700 -0.061 0.000 1.037 279 T CA 2.107 64.175 62.100 -0.052 0.000 1.146 279 T CB -0.537 68.292 68.868 -0.065 0.000 0.865 279 T HN 0.783 nan 8.240 nan 0.000 0.435 280 S N 1.412 117.078 115.700 -0.057 0.000 2.370 280 S HA -0.111 4.358 4.470 -0.002 0.000 0.226 280 S C 2.176 176.668 174.600 -0.180 0.000 1.033 280 S CA 1.166 59.298 58.200 -0.113 0.000 1.011 280 S CB -1.038 62.143 63.200 -0.031 0.000 0.852 280 S HN 0.281 nan 8.310 nan 0.000 0.457 281 V N 2.441 122.239 119.914 -0.194 0.000 2.343 281 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 281 V C 2.775 178.775 176.094 -0.156 0.000 1.051 281 V CA 2.224 64.372 62.300 -0.253 0.000 1.036 281 V CB -0.916 30.641 31.823 -0.444 0.000 0.654 281 V HN 0.574 nan 8.190 nan 0.000 0.451 282 E N -0.064 120.080 120.200 -0.093 0.000 2.058 282 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 282 E C 2.249 178.824 176.600 -0.042 0.000 0.997 282 E CA 1.927 58.305 56.400 -0.037 0.000 0.801 282 E CB -0.342 29.378 29.700 0.035 0.000 0.746 282 E HN 0.611 nan 8.360 nan 0.000 0.450 283 T N 0.729 115.251 114.554 -0.053 0.000 2.867 283 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 283 T C 2.097 176.764 174.700 -0.056 0.000 1.057 283 T CA 0.771 62.858 62.100 -0.021 0.000 1.136 283 T CB -0.165 68.663 68.868 -0.067 0.000 0.874 283 T HN -0.033 nan 8.240 nan 0.000 0.466 284 V N 1.819 121.644 119.914 -0.148 0.000 2.343 284 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 284 V C 2.801 178.828 176.094 -0.110 0.000 1.051 284 V CA 2.007 64.205 62.300 -0.171 0.000 1.036 284 V CB -1.094 30.584 31.823 -0.243 0.000 0.654 284 V HN 0.535 nan 8.190 nan 0.000 0.451 285 T N -0.483 114.011 114.554 -0.099 0.000 2.708 285 T HA -0.206 4.142 4.350 -0.002 0.000 0.266 285 T C 1.795 176.429 174.700 -0.111 0.000 1.037 285 T CA 1.693 63.740 62.100 -0.088 0.000 1.146 285 T CB -0.233 68.589 68.868 -0.075 0.000 0.865 285 T HN 0.589 nan 8.240 nan 0.000 0.435 286 E N 0.692 120.813 120.200 -0.131 0.000 2.077 286 E HA -0.057 4.291 4.350 -0.002 0.000 0.193 286 E C 2.227 178.651 176.600 -0.294 0.000 0.989 286 E CA 0.832 57.058 56.400 -0.290 0.000 0.800 286 E CB -0.293 29.205 29.700 -0.337 0.000 0.746 286 E HN 0.391 nan 8.360 nan 0.000 0.452 287 L N 0.653 121.861 121.223 -0.025 0.000 2.083 287 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 287 L C 2.531 179.419 176.870 0.030 0.000 1.083 287 L CA 1.153 56.080 54.840 0.145 0.000 0.752 287 L CB -0.399 41.734 42.059 0.124 0.000 0.899 287 L HN 0.173 nan 8.230 nan 0.000 0.433 288 T N -1.143 113.377 114.554 -0.056 0.000 2.708 288 T HA -0.204 4.145 4.350 -0.002 0.000 0.266 288 T C 1.754 176.385 174.700 -0.116 0.000 1.037 288 T CA 1.366 63.412 62.100 -0.089 0.000 1.146 288 T CB -0.115 68.717 68.868 -0.060 0.000 0.865 288 T HN 0.228 nan 8.240 nan 0.000 0.435 289 E N 0.451 120.585 120.200 -0.109 0.000 2.077 289 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 289 E C 1.683 178.215 176.600 -0.112 0.000 0.989 289 E CA 0.778 57.109 56.400 -0.115 0.000 0.800 289 E CB -0.392 29.225 29.700 -0.138 0.000 0.746 289 E HN 0.471 nan 8.360 nan 0.000 0.452 290 F N 0.897 120.688 119.950 -0.265 0.000 2.095 290 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 290 F C 2.029 177.719 175.800 -0.184 0.000 1.104 290 F CA 1.675 59.559 58.000 -0.193 0.000 1.232 290 F CB -0.738 38.197 39.000 -0.108 0.000 0.987 290 F HN 0.034 nan 8.300 nan 0.000 0.475 291 A N 0.594 123.124 122.820 -0.483 0.000 1.908 291 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 291 A C 2.248 179.349 177.584 -0.805 0.000 1.181 291 A CA 1.894 53.371 52.037 -0.933 0.000 0.627 291 A CB -0.768 17.514 19.000 -1.197 0.000 0.818 291 A HN 0.493 nan 8.150 nan 0.000 0.445 292 K N -0.378 119.785 120.400 -0.395 0.000 2.280 292 K HA -0.037 4.282 4.320 -0.002 0.000 0.202 292 K C 1.783 178.327 176.600 -0.093 0.000 1.047 292 K CA 0.981 57.214 56.287 -0.090 0.000 0.942 292 K CB -0.230 32.255 32.500 -0.025 0.000 0.739 292 K HN 0.464 nan 8.250 nan 0.000 0.457 293 A N 0.984 123.686 122.820 -0.196 0.000 2.275 293 A HA 0.135 4.454 4.320 -0.002 0.000 0.212 293 A C 0.830 178.299 177.584 -0.191 0.000 1.201 293 A CA -0.178 51.768 52.037 -0.151 0.000 0.843 293 A CB -0.059 18.872 19.000 -0.114 0.000 0.873 293 A HN 0.091 nan 8.150 nan 0.000 0.492 294 I N 1.948 122.339 120.570 -0.299 0.000 2.436 294 I HA 0.143 4.312 4.170 -0.002 0.000 0.289 294 I C -2.336 173.755 176.117 -0.044 0.000 1.083 294 I CA -1.923 59.242 61.300 -0.226 0.000 1.372 294 I CB 0.995 38.803 38.000 -0.321 0.000 1.408 294 I HN 0.020 nan 8.210 nan 0.000 0.516 295 P HA 0.030 nan 4.420 nan 0.000 0.261 295 P C 0.869 178.197 177.300 0.048 0.000 1.183 295 P CA 0.748 63.861 63.100 0.022 0.000 0.761 295 P CB 0.681 32.395 31.700 0.023 0.000 0.785 296 G N 2.700 111.534 108.800 0.056 0.000 2.308 296 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.221 296 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.221 296 G C 0.945 175.862 174.900 0.028 0.000 1.032 296 G CA 0.181 45.313 45.100 0.053 0.000 0.623 296 G HN 0.485 nan 8.290 nan 0.000 0.506 297 F N 2.473 122.373 119.950 -0.082 0.000 2.095 297 F HA 0.194 4.720 4.527 -0.002 0.000 0.298 297 F C 2.808 178.553 175.800 -0.091 0.000 1.104 297 F CA 2.746 60.682 58.000 -0.105 0.000 1.232 297 F CB -0.316 38.615 39.000 -0.115 0.000 0.987 297 F HN 0.384 nan 8.300 nan 0.000 0.475 298 A N -0.048 122.837 122.820 0.110 0.000 2.070 298 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 298 A C 1.817 179.372 177.584 -0.048 0.000 1.159 298 A CA 1.781 53.841 52.037 0.038 0.000 0.656 298 A CB -0.754 18.283 19.000 0.062 0.000 0.800 298 A HN 0.513 nan 8.150 nan 0.000 0.453 299 N N -0.296 118.371 118.700 -0.056 0.000 2.463 299 N HA 0.114 4.853 4.740 -0.002 0.000 0.181 299 N C 0.327 175.800 175.510 -0.061 0.000 1.078 299 N CA 0.175 53.216 53.050 -0.015 0.000 0.902 299 N CB -0.173 38.355 38.487 0.069 0.000 0.970 299 N HN 0.459 nan 8.380 nan 0.000 0.451 300 L N 1.019 122.065 121.223 -0.294 0.000 2.467 300 L HA 0.047 4.386 4.340 -0.002 0.000 0.270 300 L C 1.067 177.805 176.870 -0.220 0.000 1.205 300 L CA -0.366 54.224 54.840 -0.418 0.000 0.828 300 L CB 0.346 42.025 42.059 -0.634 0.000 1.101 300 L HN 0.087 nan 8.230 nan 0.000 0.479 301 D N 1.372 121.692 120.400 -0.133 0.000 2.571 301 D HA -0.073 4.566 4.640 -0.002 0.000 0.231 301 D C 1.044 177.274 176.300 -0.117 0.000 1.133 301 D CA 0.243 54.195 54.000 -0.079 0.000 0.862 301 D CB 0.952 41.728 40.800 -0.041 0.000 1.179 301 D HN 0.396 nan 8.370 nan 0.000 0.474 302 L N 3.870 125.049 121.223 -0.074 0.000 2.042 302 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 302 L C 2.292 179.133 176.870 -0.050 0.000 1.076 302 L CA 0.849 55.651 54.840 -0.063 0.000 0.749 302 L CB -0.462 41.580 42.059 -0.030 0.000 0.893 302 L HN 0.494 nan 8.230 nan 0.000 0.432 303 N N -0.107 118.573 118.700 -0.033 0.000 2.223 303 N HA -0.176 4.563 4.740 -0.002 0.000 0.185 303 N C 1.341 176.839 175.510 -0.019 0.000 1.016 303 N CA 1.380 54.422 53.050 -0.014 0.000 0.863 303 N CB -0.259 38.226 38.487 -0.003 0.000 0.983 303 N HN 0.349 nan 8.380 nan 0.000 0.429 304 D N 1.249 121.615 120.400 -0.057 0.000 2.178 304 D HA -0.087 4.552 4.640 -0.002 0.000 0.202 304 D C 2.003 178.239 176.300 -0.107 0.000 0.974 304 D CA 0.720 54.675 54.000 -0.075 0.000 0.841 304 D CB -0.135 40.595 40.800 -0.116 0.000 0.953 304 D HN 0.368 nan 8.370 nan 0.000 0.478 305 Q N 0.094 119.785 119.800 -0.183 0.000 2.061 305 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 305 Q C 2.335 178.398 176.000 0.106 0.000 0.984 305 Q CA 1.055 56.750 55.803 -0.180 0.000 0.846 305 Q CB -0.064 28.561 28.738 -0.188 0.000 0.902 305 Q HN 0.178 nan 8.270 nan 0.000 0.421 306 V N 0.650 120.600 119.914 0.060 0.000 2.343 306 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 306 V C 2.205 178.349 176.094 0.084 0.000 1.051 306 V CA 2.195 64.537 62.300 0.070 0.000 1.036 306 V CB -0.897 30.949 31.823 0.039 0.000 0.654 306 V HN 0.447 nan 8.190 nan 0.000 0.451 307 T N 0.398 115.009 114.554 0.094 0.000 2.746 307 T HA -0.113 4.235 4.350 -0.002 0.000 0.267 307 T C 1.912 176.749 174.700 0.229 0.000 1.039 307 T CA 1.446 63.649 62.100 0.171 0.000 1.142 307 T CB -0.296 68.663 68.868 0.151 0.000 0.866 307 T HN 0.285 nan 8.240 nan 0.000 0.444 308 L N 0.233 121.557 121.223 0.168 0.000 2.042 308 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 308 L C 2.486 179.467 176.870 0.185 0.000 1.076 308 L CA 1.221 56.177 54.840 0.193 0.000 0.749 308 L CB -0.548 41.646 42.059 0.225 0.000 0.893 308 L HN 0.249 nan 8.230 nan 0.000 0.432 309 L N -0.310 121.013 121.223 0.166 0.000 2.093 309 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 309 L C 2.703 179.571 176.870 -0.002 0.000 1.085 309 L CA 1.163 56.046 54.840 0.072 0.000 0.755 309 L CB -0.448 41.646 42.059 0.059 0.000 0.904 309 L HN 0.239 nan 8.230 nan 0.000 0.435 310 K N -0.050 120.345 120.400 -0.008 0.000 2.020 310 K HA -0.244 4.075 4.320 -0.002 0.000 0.212 310 K C 1.980 178.449 176.600 -0.218 0.000 1.050 310 K CA 2.047 58.243 56.287 -0.152 0.000 0.929 310 K CB -0.266 32.109 32.500 -0.209 0.000 0.714 310 K HN 0.228 nan 8.250 nan 0.000 0.443 311 Y N -0.838 119.475 120.300 0.022 0.000 2.523 311 Y HA 0.134 4.683 4.550 -0.002 0.000 0.279 311 Y C 2.158 178.072 175.900 0.024 0.000 1.139 311 Y CA 0.622 58.743 58.100 0.035 0.000 1.296 311 Y CB 0.444 38.926 38.460 0.037 0.000 1.045 311 Y HN 0.257 nan 8.280 nan 0.000 0.538 312 G N -0.599 108.271 108.800 0.117 0.000 2.656 312 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.211 312 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.211 312 G C 1.641 176.521 174.900 -0.034 0.000 1.137 312 G CA 0.744 45.875 45.100 0.052 0.000 0.802 312 G HN 0.281 nan 8.290 nan 0.000 0.527 313 V N -1.566 118.285 119.914 -0.105 0.000 2.287 313 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 313 V C 2.309 178.183 176.094 -0.367 0.000 1.053 313 V CA 1.491 63.641 62.300 -0.251 0.000 1.027 313 V CB -1.202 30.399 31.823 -0.369 0.000 0.646 313 V HN 0.339 nan 8.190 nan 0.000 0.447 314 Y N 1.378 121.532 120.300 -0.244 0.000 2.242 314 Y HA -0.068 4.481 4.550 -0.002 0.000 0.291 314 Y C 2.790 178.482 175.900 -0.348 0.000 1.137 314 Y CA 1.890 59.754 58.100 -0.394 0.000 1.181 314 Y CB -0.206 38.104 38.460 -0.250 0.000 0.989 314 Y HN 0.311 nan 8.280 nan 0.000 0.527 315 E N -0.021 120.172 120.200 -0.012 0.000 2.051 315 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 315 E C 2.417 178.948 176.600 -0.114 0.000 0.991 315 E CA 1.012 57.392 56.400 -0.034 0.000 0.799 315 E CB -0.291 29.392 29.700 -0.028 0.000 0.748 315 E HN 0.478 nan 8.360 nan 0.000 0.449 316 A N 1.265 124.001 122.820 -0.140 0.000 1.902 316 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 316 A C 2.201 179.660 177.584 -0.208 0.000 1.181 316 A CA 1.087 53.037 52.037 -0.144 0.000 0.623 316 A CB -0.622 18.314 19.000 -0.107 0.000 0.818 316 A HN 0.137 nan 8.150 nan 0.000 0.443 317 I N -1.550 118.822 120.570 -0.329 0.000 2.163 317 I HA -0.277 3.891 4.170 -0.002 0.000 0.243 317 I C 2.183 178.096 176.117 -0.340 0.000 1.085 317 I CA 1.523 62.570 61.300 -0.423 0.000 1.347 317 I CB -0.329 37.276 38.000 -0.659 0.000 1.044 317 I HN 0.320 nan 8.210 nan 0.000 0.408 318 F N 0.536 120.391 119.950 -0.159 0.000 2.293 318 F HA -0.007 4.519 4.527 -0.002 0.000 0.297 318 F C 2.517 178.178 175.800 -0.231 0.000 1.089 318 F CA 0.694 58.562 58.000 -0.221 0.000 1.377 318 F CB -1.306 37.504 39.000 -0.318 0.000 1.051 318 F HN -0.020 nan 8.300 nan 0.000 0.511 319 A N 0.287 123.054 122.820 -0.089 0.000 1.873 319 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 319 A C 2.296 179.848 177.584 -0.053 0.000 1.193 319 A CA 2.092 54.046 52.037 -0.139 0.000 0.629 319 A CB -0.824 18.199 19.000 0.037 0.000 0.826 319 A HN 0.334 nan 8.150 nan 0.000 0.447 320 M N -1.561 118.014 119.600 -0.042 0.000 2.254 320 M HA -0.037 4.442 4.480 -0.002 0.000 0.265 320 M C 2.052 178.347 176.300 -0.009 0.000 1.066 320 M CA 0.818 56.095 55.300 -0.038 0.000 1.123 320 M CB -0.302 32.176 32.600 -0.204 0.000 1.388 320 M HN 0.379 nan 8.290 nan 0.000 0.425 321 L N 0.306 121.521 121.223 -0.013 0.000 2.187 321 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 321 L C 2.384 179.277 176.870 0.037 0.000 1.100 321 L CA 1.688 56.534 54.840 0.011 0.000 0.765 321 L CB -0.630 41.460 42.059 0.051 0.000 0.904 321 L HN 0.203 nan 8.230 nan 0.000 0.437 322 S N -1.370 114.385 115.700 0.093 0.000 2.400 322 S HA -0.191 4.278 4.470 -0.002 0.000 0.232 322 S C 2.035 176.724 174.600 0.148 0.000 1.025 322 S CA 1.390 59.680 58.200 0.150 0.000 0.993 322 S CB -0.366 63.003 63.200 0.281 0.000 0.808 322 S HN 0.534 nan 8.310 nan 0.000 0.478 323 S N 1.174 116.958 115.700 0.140 0.000 2.399 323 S HA -0.070 4.399 4.470 -0.002 0.000 0.231 323 S C 1.873 176.540 174.600 0.112 0.000 1.022 323 S CA 1.285 59.563 58.200 0.129 0.000 0.983 323 S CB -0.320 62.954 63.200 0.124 0.000 0.803 323 S HN 0.626 nan 8.310 nan 0.000 0.480 324 V N -1.587 118.383 119.914 0.093 0.000 3.596 324 V HA 0.409 4.528 4.120 -0.002 0.000 0.289 324 V C 0.147 176.320 176.094 0.132 0.000 1.336 324 V CA -0.034 62.330 62.300 0.106 0.000 1.137 324 V CB -0.805 31.066 31.823 0.078 0.000 0.966 324 V HN 0.270 nan 8.190 nan 0.000 0.428 325 M N 3.154 122.826 119.600 0.120 0.000 2.404 325 M HA 0.537 5.016 4.480 -0.002 0.000 0.338 325 M C -0.220 176.221 176.300 0.235 0.000 1.150 325 M CA -0.324 55.073 55.300 0.162 0.000 1.016 325 M CB 1.873 34.485 32.600 0.020 0.000 1.672 325 M HN 0.546 nan 8.290 nan 0.000 0.448 326 N N 1.400 120.300 118.700 0.333 0.000 3.091 326 N HA 0.367 5.106 4.740 -0.002 0.000 0.329 326 N C -0.083 175.613 175.510 0.309 0.000 1.430 326 N CA -0.996 52.221 53.050 0.278 0.000 0.755 326 N CB 0.346 38.975 38.487 0.237 0.000 1.626 326 N HN 0.592 nan 8.380 nan 0.000 0.614 327 K N -1.648 118.872 120.400 0.200 0.000 2.362 327 K HA -0.020 4.299 4.320 -0.002 0.000 0.200 327 K C -0.361 176.276 176.600 0.061 0.000 1.046 327 K CA 1.344 57.710 56.287 0.130 0.000 0.952 327 K CB -0.106 32.441 32.500 0.078 0.000 0.753 327 K HN 0.379 nan 8.250 nan 0.000 0.466 328 D N 0.355 120.843 120.400 0.147 0.000 2.392 328 D HA 0.165 4.804 4.640 -0.002 0.000 0.206 328 D C 0.769 177.141 176.300 0.119 0.000 1.046 328 D CA 0.848 54.930 54.000 0.136 0.000 0.865 328 D CB 1.220 42.159 40.800 0.232 0.000 0.969 328 D HN 0.442 nan 8.370 nan 0.000 0.509 329 G N 0.408 109.321 108.800 0.187 0.000 2.323 329 G HA2 0.421 4.380 3.960 -0.002 0.000 0.291 329 G HA3 0.421 4.380 3.960 -0.002 0.000 0.291 329 G C -1.636 173.253 174.900 -0.019 0.000 1.278 329 G CA -0.477 44.517 45.100 -0.177 0.000 0.860 329 G HN 0.044 nan 8.290 nan 0.000 0.504 330 M N -0.506 118.844 119.600 -0.417 0.000 2.484 330 M HA 0.750 5.229 4.480 -0.002 0.000 0.289 330 M C -1.126 175.120 176.300 -0.089 0.000 1.206 330 M CA -0.960 54.294 55.300 -0.076 0.000 0.892 330 M CB 2.095 34.680 32.600 -0.024 0.000 1.712 330 M HN 0.413 nan 8.290 nan 0.000 0.462 331 L N 3.268 124.584 121.223 0.156 0.000 2.453 331 L HA 0.528 4.866 4.340 -0.002 0.000 0.272 331 L C 0.102 177.018 176.870 0.076 0.000 1.182 331 L CA -0.532 54.422 54.840 0.191 0.000 0.858 331 L CB 0.787 42.963 42.059 0.196 0.000 1.120 331 L HN 0.701 nan 8.230 nan 0.000 0.474 332 V N 0.426 120.384 119.914 0.074 0.000 3.155 332 V HA 0.859 4.977 4.120 -0.002 0.000 0.313 332 V C 0.424 176.494 176.094 -0.041 0.000 1.162 332 V CA -0.606 61.693 62.300 -0.002 0.000 1.048 332 V CB 1.479 33.312 31.823 0.017 0.000 1.092 332 V HN 0.990 nan 8.190 nan 0.000 0.447 333 A N 0.563 123.261 122.820 -0.204 0.000 2.610 333 A HA -0.188 4.131 4.320 -0.002 0.000 0.299 333 A C 0.398 177.899 177.584 -0.137 0.000 1.487 333 A CA 1.272 53.133 52.037 -0.293 0.000 0.743 333 A CB -2.755 16.231 19.000 -0.022 0.000 1.070 333 A HN 2.320 nan 8.150 nan 0.000 0.439 334 Y N -3.539 116.798 120.300 0.061 0.000 3.589 334 Y HA -0.130 4.419 4.550 -0.002 0.000 0.218 334 Y C 2.003 177.943 175.900 0.067 0.000 1.234 334 Y CA 1.515 59.648 58.100 0.054 0.000 1.576 334 Y CB -1.797 36.685 38.460 0.037 0.000 1.487 334 Y HN 2.369 nan 8.280 nan 0.000 0.616 335 G N -1.011 107.877 108.800 0.147 0.000 2.225 335 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.254 335 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.254 335 G C 0.664 175.659 174.900 0.158 0.000 0.988 335 G CA 0.507 45.697 45.100 0.150 0.000 0.625 335 G HN 0.607 nan 8.290 nan 0.000 0.527 336 N N 0.586 119.385 118.700 0.165 0.000 2.467 336 N HA 0.406 5.145 4.740 -0.002 0.000 0.184 336 N C 1.041 176.670 175.510 0.198 0.000 1.106 336 N CA 0.578 53.727 53.050 0.166 0.000 0.892 336 N CB 0.359 38.941 38.487 0.158 0.000 0.969 336 N HN 0.671 nan 8.380 nan 0.000 0.454 337 G N -0.225 108.698 108.800 0.205 0.000 2.605 337 G HA2 0.596 4.555 3.960 -0.002 0.000 0.296 337 G HA3 0.596 4.555 3.960 -0.002 0.000 0.296 337 G C -1.955 173.129 174.900 0.306 0.000 1.304 337 G CA -0.491 44.767 45.100 0.264 0.000 0.941 337 G HN 0.089 nan 8.290 nan 0.000 0.475 338 F N 1.396 121.429 119.950 0.139 0.000 2.617 338 F HA 0.614 5.140 4.527 -0.001 0.000 0.325 338 F C -0.945 174.935 175.800 0.133 0.000 1.179 338 F CA -0.999 57.073 58.000 0.119 0.000 0.965 338 F CB 1.481 40.533 39.000 0.086 0.000 1.232 338 F HN 0.430 nan 8.300 nan 0.000 0.461 339 I N 6.111 126.537 120.570 -0.241 0.000 2.359 339 I HA 0.403 4.572 4.170 -0.002 0.000 0.294 339 I C -0.057 175.896 176.117 -0.272 0.000 0.987 339 I CA -0.281 60.965 61.300 -0.091 0.000 1.225 339 I CB 1.497 39.545 38.000 0.081 0.000 1.366 339 I HN 0.759 nan 8.210 nan 0.000 0.466 340 T N 3.418 117.952 114.554 -0.032 0.000 2.910 340 T HA 0.253 4.602 4.350 -0.002 0.000 0.293 340 T C 1.105 175.781 174.700 -0.040 0.000 1.015 340 T CA -0.488 61.590 62.100 -0.036 0.000 1.094 340 T CB 1.436 70.384 68.868 0.133 0.000 0.968 340 T HN 0.797 nan 8.240 nan 0.000 0.521 341 R N 0.997 121.352 120.500 -0.242 0.000 2.091 341 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 341 R C 2.265 178.438 176.300 -0.211 0.000 1.136 341 R CA 1.875 57.675 56.100 -0.499 0.000 0.959 341 R CB -0.274 29.478 30.300 -0.913 0.000 0.856 341 R HN 0.949 nan 8.270 nan 0.000 0.437 342 E N -0.503 119.646 120.200 -0.086 0.000 2.077 342 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 342 E C 1.714 178.361 176.600 0.078 0.000 0.989 342 E CA 1.314 57.713 56.400 -0.001 0.000 0.800 342 E CB -0.205 29.518 29.700 0.039 0.000 0.746 342 E HN 0.344 nan 8.360 nan 0.000 0.452 343 F N 1.412 121.354 119.950 -0.015 0.000 2.102 343 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 343 F C 1.969 177.771 175.800 0.003 0.000 1.105 343 F CA 1.291 59.295 58.000 0.007 0.000 1.239 343 F CB -0.428 38.586 39.000 0.024 0.000 0.991 343 F HN -0.005 nan 8.300 nan 0.000 0.474 344 L N 0.120 121.257 121.223 -0.143 0.000 2.042 344 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 344 L C 2.445 179.223 176.870 -0.152 0.000 1.076 344 L CA 1.699 56.426 54.840 -0.187 0.000 0.749 344 L CB -0.686 41.378 42.059 0.009 0.000 0.893 344 L HN 0.062 nan 8.230 nan 0.000 0.432 345 K N -0.387 119.952 120.400 -0.100 0.000 2.283 345 K HA -0.105 4.214 4.320 -0.002 0.000 0.202 345 K C 2.170 178.724 176.600 -0.076 0.000 1.048 345 K CA 1.342 57.586 56.287 -0.072 0.000 0.948 345 K CB -0.028 32.437 32.500 -0.058 0.000 0.742 345 K HN 0.368 nan 8.250 nan 0.000 0.458 346 S N 0.257 115.893 115.700 -0.106 0.000 2.527 346 S HA 0.060 4.529 4.470 -0.002 0.000 0.222 346 S C 0.811 175.340 174.600 -0.119 0.000 0.985 346 S CA -0.216 57.937 58.200 -0.078 0.000 0.921 346 S CB -0.282 62.912 63.200 -0.009 0.000 0.772 346 S HN 0.056 nan 8.310 nan 0.000 0.529 347 L N 2.385 123.492 121.223 -0.194 0.000 2.476 347 L HA 0.298 4.637 4.340 -0.002 0.000 0.264 347 L C 1.034 177.875 176.870 -0.049 0.000 1.224 347 L CA -0.793 53.950 54.840 -0.161 0.000 0.821 347 L CB 0.270 42.216 42.059 -0.189 0.000 1.101 347 L HN 0.362 nan 8.230 nan 0.000 0.488 348 R N 0.964 121.460 120.500 -0.007 0.000 2.679 348 R HA 0.260 4.599 4.340 -0.002 0.000 0.269 348 R C -0.613 175.738 176.300 0.085 0.000 1.076 348 R CA -0.710 55.411 56.100 0.036 0.000 1.160 348 R CB 0.425 30.750 30.300 0.042 0.000 1.054 348 R HN 0.374 nan 8.270 nan 0.000 0.507 349 K N 1.511 121.927 120.400 0.025 0.000 2.382 349 K HA 0.052 4.371 4.320 -0.002 0.000 0.275 349 K C -1.606 174.960 176.600 -0.056 0.000 1.009 349 K CA -1.279 54.989 56.287 -0.031 0.000 0.970 349 K CB 0.716 33.184 32.500 -0.054 0.000 0.934 349 K HN 0.570 nan 8.250 nan 0.000 0.479 350 P HA 0.006 nan 4.420 nan 0.000 0.255 350 P C 0.413 177.502 177.300 -0.350 0.000 1.248 350 P CA 0.511 63.407 63.100 -0.340 0.000 0.807 350 P CB 0.175 31.595 31.700 -0.465 0.000 1.150 351 F N 0.992 120.848 119.950 -0.156 0.000 2.234 351 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 351 F C 2.566 178.291 175.800 -0.126 0.000 1.087 351 F CA 1.164 59.066 58.000 -0.164 0.000 1.340 351 F CB -1.344 37.556 39.000 -0.167 0.000 1.031 351 F HN 0.080 nan 8.300 nan 0.000 0.500 352 C N -0.972 118.356 119.300 0.046 0.000 2.437 352 C HA -0.080 4.379 4.460 -0.002 0.000 0.283 352 C C 1.753 176.733 174.990 -0.017 0.000 1.424 352 C CA 0.193 59.206 59.018 -0.008 0.000 1.782 352 C CB -1.115 26.608 27.740 -0.029 0.000 1.833 352 C HN 0.345 nan 8.230 nan 0.000 0.532 353 D N 0.980 121.354 120.400 -0.044 0.000 2.340 353 D HA 0.184 4.823 4.640 -0.002 0.000 0.220 353 D C 1.844 178.119 176.300 -0.042 0.000 1.039 353 D CA 0.491 54.461 54.000 -0.051 0.000 0.866 353 D CB -0.047 40.702 40.800 -0.085 0.000 0.913 353 D HN 0.577 nan 8.370 nan 0.000 0.523 354 I N 0.143 120.698 120.570 -0.026 0.000 2.296 354 I HA -0.136 4.033 4.170 -0.002 0.000 0.242 354 I C 2.172 178.316 176.117 0.044 0.000 1.087 354 I CA 0.676 61.978 61.300 0.004 0.000 1.393 354 I CB -0.005 38.006 38.000 0.019 0.000 1.093 354 I HN -0.102 nan 8.210 nan 0.000 0.421 355 M N 0.011 119.664 119.600 0.088 0.000 2.334 355 M HA -0.073 4.406 4.480 -0.002 0.000 0.266 355 M C 2.161 178.589 176.300 0.213 0.000 1.082 355 M CA 1.235 56.610 55.300 0.125 0.000 1.141 355 M CB -1.047 31.689 32.600 0.226 0.000 1.380 355 M HN 0.106 nan 8.290 nan 0.000 0.440 356 E N 1.398 121.723 120.200 0.209 0.000 2.086 356 E HA -0.168 4.180 4.350 -0.002 0.000 0.200 356 E C -0.962 175.738 176.600 0.167 0.000 1.012 356 E CA 2.061 58.590 56.400 0.215 0.000 0.812 356 E CB -1.314 28.435 29.700 0.081 0.000 0.743 356 E HN 0.229 nan 8.360 nan 0.000 0.453 357 P HA -0.142 nan 4.420 nan 0.000 0.219 357 P C 0.693 178.002 177.300 0.015 0.000 1.146 357 P CA 1.515 64.632 63.100 0.028 0.000 0.808 357 P CB 0.059 31.738 31.700 -0.034 0.000 0.779 358 K N -0.811 119.548 120.400 -0.069 0.000 2.062 358 K HA -0.020 4.299 4.320 -0.002 0.000 0.205 358 K C 1.898 178.487 176.600 -0.018 0.000 1.051 358 K CA 1.181 57.377 56.287 -0.153 0.000 0.941 358 K CB -1.264 31.026 32.500 -0.350 0.000 0.719 358 K HN 0.089 nan 8.250 nan 0.000 0.440 359 F N 1.714 121.687 119.950 0.038 0.000 2.134 359 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 359 F C 1.788 177.629 175.800 0.068 0.000 1.097 359 F CA 1.466 59.501 58.000 0.058 0.000 1.264 359 F CB -0.359 38.661 39.000 0.034 0.000 1.001 359 F HN 0.056 nan 8.300 nan 0.000 0.479 360 D N -0.447 120.101 120.400 0.246 0.000 2.097 360 D HA -0.219 4.419 4.640 -0.002 0.000 0.195 360 D C 2.075 178.461 176.300 0.143 0.000 0.989 360 D CA 1.169 55.264 54.000 0.158 0.000 0.827 360 D CB -0.771 40.100 40.800 0.118 0.000 0.966 360 D HN 0.233 nan 8.370 nan 0.000 0.456 361 F N 1.628 121.598 119.950 0.032 0.000 2.069 361 F HA -0.188 4.337 4.527 -0.002 0.000 0.298 361 F C 2.219 178.066 175.800 0.077 0.000 1.113 361 F CA 1.832 59.850 58.000 0.029 0.000 1.214 361 F CB -0.336 38.643 39.000 -0.035 0.000 0.978 361 F HN -0.050 nan 8.300 nan 0.000 0.474 362 A N 0.615 123.525 122.820 0.151 0.000 1.908 362 A HA -0.214 4.104 4.320 -0.002 0.000 0.218 362 A C 2.188 179.800 177.584 0.047 0.000 1.181 362 A CA 1.981 54.082 52.037 0.107 0.000 0.627 362 A CB -0.721 18.353 19.000 0.123 0.000 0.818 362 A HN 0.454 nan 8.150 nan 0.000 0.445 363 M N -0.213 119.424 119.600 0.062 0.000 2.108 363 M HA -0.141 4.338 4.480 -0.002 0.000 0.261 363 M C 1.943 178.224 176.300 -0.031 0.000 1.066 363 M CA 1.741 57.067 55.300 0.042 0.000 1.107 363 M CB -1.248 31.392 32.600 0.067 0.000 1.356 363 M HN 0.419 nan 8.290 nan 0.000 0.406 364 K N -1.045 119.303 120.400 -0.087 0.000 2.057 364 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 364 K C 1.949 178.432 176.600 -0.196 0.000 1.050 364 K CA 1.144 57.347 56.287 -0.139 0.000 0.935 364 K CB -0.332 32.075 32.500 -0.155 0.000 0.715 364 K HN 0.100 nan 8.250 nan 0.000 0.439 365 F N 2.649 122.310 119.950 -0.482 0.000 2.113 365 F HA -0.151 4.375 4.527 -0.002 0.000 0.297 365 F C 1.721 177.372 175.800 -0.249 0.000 1.103 365 F CA 1.360 59.079 58.000 -0.469 0.000 1.248 365 F CB -0.144 38.475 39.000 -0.634 0.000 0.999 365 F HN 0.019 nan 8.300 nan 0.000 0.475 366 N N 0.566 119.218 118.700 -0.079 0.000 2.364 366 N HA -0.101 4.638 4.740 -0.002 0.000 0.183 366 N C 1.825 177.252 175.510 -0.137 0.000 1.022 366 N CA 1.090 54.087 53.050 -0.088 0.000 0.883 366 N CB -0.633 37.866 38.487 0.021 0.000 0.965 366 N HN 0.372 nan 8.380 nan 0.000 0.438 367 A N 0.528 123.263 122.820 -0.141 0.000 2.121 367 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 367 A C 2.086 179.563 177.584 -0.178 0.000 1.154 367 A CA 0.504 52.465 52.037 -0.126 0.000 0.679 367 A CB -0.467 18.473 19.000 -0.099 0.000 0.795 367 A HN 0.226 nan 8.150 nan 0.000 0.458 368 L N -1.202 119.848 121.223 -0.288 0.000 2.376 368 L HA -0.043 4.296 4.340 -0.002 0.000 0.219 368 L C 0.372 177.050 176.870 -0.319 0.000 1.133 368 L CA 0.644 55.273 54.840 -0.350 0.000 0.816 368 L CB -0.632 41.108 42.059 -0.532 0.000 0.933 368 L HN 0.465 nan 8.230 nan 0.000 0.449 369 E N 0.541 120.595 120.200 -0.243 0.000 2.389 369 E HA -0.205 4.144 4.350 -0.002 0.000 0.243 369 E C -0.281 176.252 176.600 -0.111 0.000 1.154 369 E CA -0.022 56.297 56.400 -0.133 0.000 0.723 369 E CB -1.643 28.020 29.700 -0.061 0.000 1.261 369 E HN 0.433 nan 8.360 nan 0.000 0.390 370 L N 1.113 122.202 121.223 -0.224 0.000 2.452 370 L HA 0.169 4.508 4.340 -0.002 0.000 0.267 370 L C 1.054 177.915 176.870 -0.015 0.000 1.188 370 L CA -0.050 54.707 54.840 -0.138 0.000 0.821 370 L CB 0.187 42.077 42.059 -0.281 0.000 1.102 370 L HN 0.154 nan 8.230 nan 0.000 0.470 371 D N -0.785 119.641 120.400 0.043 0.000 2.494 371 D HA 0.120 4.759 4.640 -0.002 0.000 0.259 371 D C 0.318 176.584 176.300 -0.055 0.000 1.109 371 D CA -0.660 53.344 54.000 0.008 0.000 1.040 371 D CB 0.632 41.430 40.800 -0.003 0.000 1.175 371 D HN 0.340 nan 8.370 nan 0.000 0.584 372 D N -0.668 119.702 120.400 -0.051 0.000 2.149 372 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 372 D C 1.935 177.939 176.300 -0.493 0.000 0.990 372 D CA 1.935 55.851 54.000 -0.139 0.000 0.839 372 D CB -0.219 40.739 40.800 0.263 0.000 0.948 372 D HN 0.496 nan 8.370 nan 0.000 0.460 373 S N 0.636 115.913 115.700 -0.705 0.000 2.402 373 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 373 S C 1.464 175.760 174.600 -0.507 0.000 1.021 373 S CA 0.895 58.507 58.200 -0.981 0.000 0.974 373 S CB 0.015 62.667 63.200 -0.914 0.000 0.800 373 S HN 0.073 nan 8.310 nan 0.000 0.484 374 D N 1.835 122.134 120.400 -0.168 0.000 2.103 374 D HA 0.077 4.716 4.640 -0.002 0.000 0.199 374 D C 2.019 178.296 176.300 -0.039 0.000 0.978 374 D CA 1.088 55.085 54.000 -0.004 0.000 0.829 374 D CB -0.385 40.478 40.800 0.105 0.000 0.981 374 D HN 0.441 nan 8.370 nan 0.000 0.464 375 I N 1.760 122.267 120.570 -0.106 0.000 2.226 375 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 375 I C 2.634 178.674 176.117 -0.128 0.000 1.100 375 I CA 1.171 62.454 61.300 -0.029 0.000 1.374 375 I CB -0.270 37.706 38.000 -0.040 0.000 1.057 375 I HN -0.009 nan 8.210 nan 0.000 0.413 376 S N 1.366 116.783 115.700 -0.473 0.000 2.370 376 S HA -0.181 4.288 4.470 -0.002 0.000 0.226 376 S C 1.995 176.651 174.600 0.094 0.000 1.033 376 S CA 1.130 59.132 58.200 -0.330 0.000 1.011 376 S CB -0.953 62.076 63.200 -0.286 0.000 0.852 376 S HN 0.422 nan 8.310 nan 0.000 0.457 377 L N -0.541 120.703 121.223 0.036 0.000 2.056 377 L HA 0.030 4.369 4.340 -0.002 0.000 0.207 377 L C 2.554 179.552 176.870 0.214 0.000 1.078 377 L CA 1.579 56.486 54.840 0.112 0.000 0.749 377 L CB -0.684 41.387 42.059 0.019 0.000 0.901 377 L HN 0.265 nan 8.230 nan 0.000 0.433 378 F N 0.587 120.591 119.950 0.089 0.000 2.095 378 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 378 F C 2.307 178.192 175.800 0.142 0.000 1.104 378 F CA 1.640 59.726 58.000 0.142 0.000 1.232 378 F CB -0.371 38.742 39.000 0.188 0.000 0.987 378 F HN -0.261 nan 8.300 nan 0.000 0.475 379 V N 0.362 120.368 119.914 0.153 0.000 2.343 379 V HA -0.299 3.819 4.120 -0.002 0.000 0.247 379 V C 2.740 178.940 176.094 0.177 0.000 1.051 379 V CA 1.719 64.069 62.300 0.083 0.000 1.036 379 V CB -1.586 30.291 31.823 0.091 0.000 0.654 379 V HN 0.482 nan 8.190 nan 0.000 0.451 380 A N 0.096 123.099 122.820 0.304 0.000 1.917 380 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 380 A C 2.405 180.046 177.584 0.094 0.000 1.182 380 A CA 2.356 54.520 52.037 0.212 0.000 0.633 380 A CB -0.779 18.332 19.000 0.184 0.000 0.819 380 A HN 0.599 nan 8.150 nan 0.000 0.448 381 A N -0.446 122.410 122.820 0.060 0.000 1.930 381 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 381 A C 2.106 179.660 177.584 -0.050 0.000 1.175 381 A CA 1.345 53.395 52.037 0.022 0.000 0.627 381 A CB -0.528 18.499 19.000 0.046 0.000 0.815 381 A HN 0.497 nan 8.150 nan 0.000 0.443 382 I N -0.276 120.203 120.570 -0.152 0.000 2.179 382 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 382 I C 2.300 178.399 176.117 -0.030 0.000 1.088 382 I CA 1.411 62.618 61.300 -0.155 0.000 1.357 382 I CB -0.272 37.582 38.000 -0.243 0.000 1.051 382 I HN 0.311 nan 8.210 nan 0.000 0.409 383 I N -0.002 120.578 120.570 0.016 0.000 2.202 383 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 383 I C 1.027 177.215 176.117 0.117 0.000 1.091 383 I CA 0.735 62.075 61.300 0.066 0.000 1.368 383 I CB -0.278 37.747 38.000 0.041 0.000 1.058 383 I HN 0.251 nan 8.210 nan 0.000 0.410 384 C N 1.819 121.184 119.300 0.109 0.000 2.400 384 C HA 0.291 4.749 4.460 -0.002 0.000 0.457 384 C C 0.486 175.519 174.990 0.072 0.000 1.020 384 C CA -1.109 57.982 59.018 0.121 0.000 1.258 384 C CB -1.523 26.290 27.740 0.123 0.000 1.532 384 C HN 0.505 nan 8.230 nan 0.000 0.537 385 C N 1.877 121.213 119.300 0.060 0.000 2.346 385 C HA 0.614 5.073 4.460 -0.002 0.000 0.326 385 C C 1.606 176.610 174.990 0.022 0.000 1.224 385 C CA -0.084 58.956 59.018 0.037 0.000 1.408 385 C CB -0.017 27.740 27.740 0.028 0.000 2.089 385 C HN 0.959 nan 8.230 nan 0.000 0.456 386 G N 2.700 111.512 108.800 0.019 0.000 2.559 386 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.216 386 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.216 386 G C 0.741 175.635 174.900 -0.011 0.000 1.126 386 G CA 1.056 46.160 45.100 0.006 0.000 0.778 386 G HN 0.785 nan 8.290 nan 0.000 0.543 387 D N 0.248 120.640 120.400 -0.013 0.000 2.336 387 D HA 0.190 4.828 4.640 -0.002 0.000 0.228 387 D C 0.629 176.884 176.300 -0.075 0.000 1.120 387 D CA -0.368 53.613 54.000 -0.032 0.000 0.839 387 D CB 0.327 41.118 40.800 -0.014 0.000 0.932 387 D HN 0.117 nan 8.370 nan 0.000 0.509 388 R N 1.974 122.418 120.500 -0.094 0.000 2.441 388 R HA 0.332 4.671 4.340 -0.002 0.000 0.284 388 R C -2.401 173.743 176.300 -0.259 0.000 1.070 388 R CA -2.538 53.435 56.100 -0.212 0.000 1.047 388 R CB -0.334 29.885 30.300 -0.135 0.000 1.016 388 R HN 0.220 nan 8.270 nan 0.000 0.477 389 P HA 0.122 nan 4.420 nan 0.000 0.275 389 P C 0.367 177.551 177.300 -0.193 0.000 1.227 389 P CA 0.001 62.926 63.100 -0.292 0.000 0.781 389 P CB 0.744 32.248 31.700 -0.327 0.000 0.906 390 G N 1.584 110.335 108.800 -0.080 0.000 2.136 390 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.242 390 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.242 390 G C -0.072 174.825 174.900 -0.006 0.000 0.989 390 G CA -0.296 44.793 45.100 -0.017 0.000 0.682 390 G HN 0.473 nan 8.290 nan 0.000 0.522 391 L N 0.369 121.577 121.223 -0.024 0.000 2.410 391 L HA 0.311 4.650 4.340 -0.002 0.000 0.273 391 L C 2.118 178.982 176.870 -0.009 0.000 1.152 391 L CA -0.627 54.203 54.840 -0.016 0.000 0.855 391 L CB 0.686 42.730 42.059 -0.025 0.000 1.129 391 L HN 0.087 nan 8.230 nan 0.000 0.463 392 L N 2.168 123.388 121.223 -0.006 0.000 2.131 392 L HA -0.015 4.324 4.340 -0.002 0.000 0.206 392 L C 0.918 177.790 176.870 0.004 0.000 1.087 392 L CA 0.943 55.783 54.840 -0.001 0.000 0.767 392 L CB -0.177 41.882 42.059 -0.001 0.000 0.917 392 L HN 0.650 nan 8.230 nan 0.000 0.441 393 N N -0.429 118.276 118.700 0.008 0.000 2.804 393 N HA 0.088 4.826 4.740 -0.002 0.000 0.251 393 N C 0.470 175.999 175.510 0.032 0.000 1.250 393 N CA -0.033 53.034 53.050 0.029 0.000 0.820 393 N CB 1.642 40.167 38.487 0.065 0.000 1.156 393 N HN -0.164 nan 8.380 nan 0.000 0.512 394 V N 2.873 122.797 119.914 0.018 0.000 2.407 394 V HA -0.072 4.047 4.120 -0.002 0.000 0.248 394 V C 1.999 178.114 176.094 0.034 0.000 1.055 394 V CA 2.584 64.893 62.300 0.014 0.000 1.049 394 V CB -0.545 31.279 31.823 0.003 0.000 0.662 394 V HN 0.638 nan 8.190 nan 0.000 0.455 395 G N -1.613 107.212 108.800 0.041 0.000 2.440 395 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.218 395 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.218 395 G C 1.501 176.456 174.900 0.092 0.000 1.154 395 G CA 1.274 46.402 45.100 0.046 0.000 0.767 395 G HN 0.709 nan 8.290 nan 0.000 0.552 396 H N -0.034 119.025 119.070 -0.019 0.000 2.353 396 H HA 0.024 4.579 4.556 -0.002 0.000 0.300 396 H C 2.624 177.940 175.328 -0.021 0.000 1.090 396 H CA 0.988 57.022 56.048 -0.024 0.000 1.327 396 H CB 0.025 29.764 29.762 -0.039 0.000 1.383 396 H HN 0.378 nan 8.280 nan 0.000 0.508 397 I N 0.665 121.269 120.570 0.058 0.000 2.315 397 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 397 I C 2.188 178.325 176.117 0.032 0.000 1.117 397 I CA 1.161 62.450 61.300 -0.017 0.000 1.404 397 I CB -0.150 37.827 38.000 -0.038 0.000 1.071 397 I HN 0.361 nan 8.210 nan 0.000 0.419 398 E N 0.790 121.018 120.200 0.047 0.000 2.110 398 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 398 E C 2.126 178.761 176.600 0.058 0.000 0.988 398 E CA 0.986 57.414 56.400 0.047 0.000 0.804 398 E CB -0.011 29.712 29.700 0.038 0.000 0.745 398 E HN 0.377 nan 8.360 nan 0.000 0.458 399 K N 0.249 120.694 120.400 0.075 0.000 2.097 399 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 399 K C 2.165 178.816 176.600 0.085 0.000 1.050 399 K CA 0.840 57.173 56.287 0.077 0.000 0.938 399 K CB -0.098 32.455 32.500 0.088 0.000 0.718 399 K HN 0.184 nan 8.250 nan 0.000 0.442 400 M N 0.932 120.587 119.600 0.091 0.000 2.077 400 M HA -0.231 4.248 4.480 -0.002 0.000 0.261 400 M C 2.477 178.822 176.300 0.074 0.000 1.070 400 M CA 1.526 56.870 55.300 0.073 0.000 1.125 400 M CB -0.118 32.500 32.600 0.031 0.000 1.339 400 M HN 0.147 nan 8.290 nan 0.000 0.409 401 Q N 0.396 120.237 119.800 0.069 0.000 2.045 401 Q HA -0.319 4.020 4.340 -0.002 0.000 0.206 401 Q C 1.772 177.827 176.000 0.092 0.000 0.991 401 Q CA 2.531 58.381 55.803 0.078 0.000 0.851 401 Q CB -0.342 28.437 28.738 0.068 0.000 0.911 401 Q HN 0.629 nan 8.270 nan 0.000 0.418 402 E N -0.985 119.264 120.200 0.082 0.000 2.097 402 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 402 E C 1.854 178.514 176.600 0.101 0.000 1.000 402 E CA 1.451 57.900 56.400 0.080 0.000 0.804 402 E CB -0.483 29.246 29.700 0.048 0.000 0.740 402 E HN 0.549 nan 8.360 nan 0.000 0.454 403 G N 0.736 109.595 108.800 0.098 0.000 2.418 403 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 403 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 403 G C 1.582 176.559 174.900 0.128 0.000 1.158 403 G CA 0.952 46.123 45.100 0.119 0.000 0.771 403 G HN 0.277 nan 8.290 nan 0.000 0.545 404 I N 0.281 120.917 120.570 0.109 0.000 2.286 404 I HA -0.106 4.063 4.170 -0.002 0.000 0.245 404 I C 2.724 178.915 176.117 0.123 0.000 1.104 404 I CA 0.330 61.692 61.300 0.103 0.000 1.397 404 I CB -0.077 37.980 38.000 0.095 0.000 1.072 404 I HN 0.011 nan 8.210 nan 0.000 0.417 405 V N 0.296 120.301 119.914 0.152 0.000 2.407 405 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 405 V C 2.486 178.647 176.094 0.112 0.000 1.055 405 V CA 2.095 64.512 62.300 0.195 0.000 1.049 405 V CB -0.904 31.070 31.823 0.251 0.000 0.662 405 V HN 0.469 nan 8.190 nan 0.000 0.455 406 H N 1.081 120.149 119.070 -0.004 0.000 2.293 406 H HA -0.149 4.405 4.556 -0.002 0.000 0.300 406 H C 2.238 177.527 175.328 -0.065 0.000 1.082 406 H CA 2.441 58.452 56.048 -0.061 0.000 1.308 406 H CB -0.500 29.251 29.762 -0.018 0.000 1.375 406 H HN 0.290 nan 8.280 nan 0.000 0.495 407 V N -0.542 119.334 119.914 -0.063 0.000 2.407 407 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 407 V C 2.485 178.555 176.094 -0.040 0.000 1.055 407 V CA 1.872 64.114 62.300 -0.097 0.000 1.049 407 V CB -1.218 30.592 31.823 -0.021 0.000 0.662 407 V HN 0.368 nan 8.190 nan 0.000 0.455 408 L N 0.936 122.166 121.223 0.011 0.000 1.989 408 L HA -0.116 4.223 4.340 -0.002 0.000 0.211 408 L C 2.772 179.633 176.870 -0.016 0.000 1.071 408 L CA 2.676 57.560 54.840 0.074 0.000 0.749 408 L CB -1.034 41.140 42.059 0.192 0.000 0.890 408 L HN 0.392 nan 8.230 nan 0.000 0.431 409 R N -0.695 119.633 120.500 -0.287 0.000 2.096 409 R HA -0.182 4.157 4.340 -0.002 0.000 0.240 409 R C 2.301 178.447 176.300 -0.255 0.000 1.139 409 R CA 2.223 57.980 56.100 -0.572 0.000 0.952 409 R CB -0.401 29.312 30.300 -0.978 0.000 0.854 409 R HN 0.489 nan 8.270 nan 0.000 0.436 410 L N -1.154 119.938 121.223 -0.218 0.000 2.072 410 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 410 L C 2.542 179.367 176.870 -0.074 0.000 1.079 410 L CA 1.522 56.265 54.840 -0.161 0.000 0.752 410 L CB -0.676 41.246 42.059 -0.230 0.000 0.906 410 L HN 0.381 nan 8.230 nan 0.000 0.436 411 H N 0.557 119.563 119.070 -0.106 0.000 2.319 411 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 411 H C 2.237 177.546 175.328 -0.031 0.000 1.092 411 H CA 1.758 57.767 56.048 -0.065 0.000 1.302 411 H CB -0.024 29.709 29.762 -0.048 0.000 1.373 411 H HN 0.126 nan 8.280 nan 0.000 0.497 412 L N 0.021 121.276 121.223 0.053 0.000 2.042 412 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 412 L C 2.751 179.626 176.870 0.009 0.000 1.076 412 L CA 1.860 56.749 54.840 0.082 0.000 0.749 412 L CB -0.558 41.583 42.059 0.136 0.000 0.893 412 L HN 0.464 nan 8.230 nan 0.000 0.432 413 Q N 0.083 119.855 119.800 -0.046 0.000 2.124 413 Q HA -0.201 4.137 4.340 -0.002 0.000 0.202 413 Q C 2.255 178.196 176.000 -0.098 0.000 0.977 413 Q CA 2.138 57.903 55.803 -0.064 0.000 0.850 413 Q CB 0.042 28.733 28.738 -0.079 0.000 0.901 413 Q HN 0.573 nan 8.270 nan 0.000 0.429 414 S N -0.428 115.181 115.700 -0.153 0.000 2.406 414 S HA -0.047 4.422 4.470 -0.002 0.000 0.224 414 S C 1.725 176.174 174.600 -0.253 0.000 1.030 414 S CA 0.962 59.052 58.200 -0.183 0.000 0.958 414 S CB -0.348 62.742 63.200 -0.183 0.000 0.811 414 S HN 0.396 nan 8.310 nan 0.000 0.489 415 N N 1.303 119.772 118.700 -0.385 0.000 2.354 415 N HA -0.026 4.712 4.740 -0.002 0.000 0.179 415 N C 0.003 175.158 175.510 -0.592 0.000 1.021 415 N CA 0.835 53.570 53.050 -0.525 0.000 0.887 415 N CB -0.092 37.963 38.487 -0.720 0.000 0.974 415 N HN 0.555 nan 8.380 nan 0.000 0.437 416 H N -1.016 117.963 119.070 -0.151 0.000 2.439 416 H HA 0.241 4.796 4.556 -0.002 0.000 0.230 416 H C -1.895 173.381 175.328 -0.085 0.000 1.420 416 H CA -1.154 54.833 56.048 -0.101 0.000 1.305 416 H CB 1.319 31.029 29.762 -0.086 0.000 1.667 416 H HN 0.288 nan 8.280 nan 0.000 0.515 417 P HA -0.101 nan 4.420 nan 0.000 0.234 417 P C 1.011 178.300 177.300 -0.018 0.000 1.167 417 P CA 0.795 63.874 63.100 -0.035 0.000 0.763 417 P CB 0.363 32.029 31.700 -0.058 0.000 0.835 418 D N -0.792 119.611 120.400 0.005 0.000 2.289 418 D HA -0.089 4.550 4.640 -0.002 0.000 0.207 418 D C 0.120 176.432 176.300 0.021 0.000 0.966 418 D CA 0.545 54.551 54.000 0.011 0.000 0.868 418 D CB -0.363 40.447 40.800 0.018 0.000 0.943 418 D HN 0.078 nan 8.370 nan 0.000 0.514 419 D N 0.076 120.492 120.400 0.027 0.000 2.434 419 D HA 0.130 4.769 4.640 -0.002 0.000 0.275 419 D C 0.551 176.848 176.300 -0.005 0.000 1.172 419 D CA -0.682 53.337 54.000 0.030 0.000 0.916 419 D CB 0.526 41.334 40.800 0.013 0.000 1.041 419 D HN -0.106 nan 8.370 nan 0.000 0.501 420 I N 1.834 122.350 120.570 -0.090 0.000 2.614 420 I HA 0.010 4.179 4.170 -0.002 0.000 0.258 420 I C 1.046 176.977 176.117 -0.310 0.000 1.189 420 I CA 1.055 62.207 61.300 -0.247 0.000 1.462 420 I CB -0.144 37.614 38.000 -0.403 0.000 1.092 420 I HN 0.263 nan 8.210 nan 0.000 0.442 421 F N -1.105 118.865 119.950 0.033 0.000 2.731 421 F HA 0.067 4.593 4.527 -0.002 0.000 0.304 421 F C 1.803 177.614 175.800 0.019 0.000 1.133 421 F CA -0.183 57.837 58.000 0.034 0.000 1.380 421 F CB -0.217 38.789 39.000 0.010 0.000 1.079 421 F HN 0.066 nan 8.300 nan 0.000 0.550 422 L N -0.132 121.160 121.223 0.115 0.000 2.046 422 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 422 L C 2.259 179.185 176.870 0.094 0.000 1.077 422 L CA 1.755 56.616 54.840 0.034 0.000 0.747 422 L CB -0.978 41.041 42.059 -0.066 0.000 0.896 422 L HN 0.220 nan 8.230 nan 0.000 0.432 423 F N 1.883 121.844 119.950 0.019 0.000 2.069 423 F HA -0.097 4.428 4.527 -0.002 0.000 0.298 423 F C -0.555 175.302 175.800 0.095 0.000 1.113 423 F CA 1.674 59.709 58.000 0.059 0.000 1.214 423 F CB -1.925 37.111 39.000 0.060 0.000 0.978 423 F HN 0.180 nan 8.300 nan 0.000 0.474 424 P HA -0.191 nan 4.420 nan 0.000 0.218 424 P C 1.195 178.446 177.300 -0.082 0.000 1.148 424 P CA 1.936 64.942 63.100 -0.157 0.000 0.822 424 P CB -0.225 31.513 31.700 0.064 0.000 0.784 425 K N -0.359 120.033 120.400 -0.013 0.000 2.097 425 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 425 K C 2.265 178.848 176.600 -0.028 0.000 1.049 425 K CA 1.053 57.326 56.287 -0.023 0.000 0.933 425 K CB -0.585 31.894 32.500 -0.036 0.000 0.717 425 K HN 0.167 nan 8.250 nan 0.000 0.442 426 L N 0.777 121.976 121.223 -0.041 0.000 2.156 426 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 426 L C 2.171 179.142 176.870 0.168 0.000 1.095 426 L CA 0.753 55.614 54.840 0.035 0.000 0.770 426 L CB -0.271 41.816 42.059 0.046 0.000 0.914 426 L HN 0.189 nan 8.230 nan 0.000 0.439 427 L N -0.845 120.361 121.223 -0.027 0.000 2.046 427 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 427 L C 2.635 179.544 176.870 0.065 0.000 1.077 427 L CA 1.278 56.106 54.840 -0.020 0.000 0.747 427 L CB -0.526 41.412 42.059 -0.203 0.000 0.896 427 L HN 0.330 nan 8.230 nan 0.000 0.432 428 Q N -0.157 119.671 119.800 0.046 0.000 2.096 428 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 428 Q C 2.218 178.315 176.000 0.163 0.000 0.982 428 Q CA 1.227 57.077 55.803 0.078 0.000 0.850 428 Q CB -0.021 28.744 28.738 0.045 0.000 0.901 428 Q HN 0.318 nan 8.270 nan 0.000 0.422 429 K N 0.446 120.983 120.400 0.228 0.000 2.097 429 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 429 K C 1.934 178.821 176.600 0.479 0.000 1.049 429 K CA 1.147 57.675 56.287 0.402 0.000 0.933 429 K CB -0.262 32.514 32.500 0.459 0.000 0.717 429 K HN 0.334 nan 8.250 nan 0.000 0.442 430 M N 0.280 120.141 119.600 0.434 0.000 2.108 430 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 430 M C 2.331 178.725 176.300 0.156 0.000 1.066 430 M CA 1.815 57.279 55.300 0.273 0.000 1.107 430 M CB -0.463 32.238 32.600 0.167 0.000 1.356 430 M HN 0.133 nan 8.290 nan 0.000 0.406 431 A N 0.435 123.340 122.820 0.142 0.000 1.898 431 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 431 A C 1.673 179.321 177.584 0.107 0.000 1.181 431 A CA 1.877 53.973 52.037 0.099 0.000 0.620 431 A CB -0.676 18.372 19.000 0.080 0.000 0.819 431 A HN 0.392 nan 8.150 nan 0.000 0.442 432 D N 0.178 120.675 120.400 0.163 0.000 2.149 432 D HA -0.128 4.510 4.640 -0.002 0.000 0.198 432 D C 1.892 178.237 176.300 0.076 0.000 0.990 432 D CA 0.914 55.022 54.000 0.181 0.000 0.839 432 D CB -0.375 40.627 40.800 0.336 0.000 0.948 432 D HN 0.446 nan 8.370 nan 0.000 0.460 433 L N 0.472 121.716 121.223 0.035 0.000 2.056 433 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 433 L C 2.629 179.469 176.870 -0.049 0.000 1.078 433 L CA 1.049 55.792 54.840 -0.161 0.000 0.749 433 L CB -0.165 41.824 42.059 -0.117 0.000 0.901 433 L HN -0.026 nan 8.230 nan 0.000 0.433 434 R N -0.259 120.251 120.500 0.017 0.000 2.096 434 R HA -0.220 4.119 4.340 -0.002 0.000 0.240 434 R C 2.207 178.530 176.300 0.039 0.000 1.139 434 R CA 1.589 57.714 56.100 0.041 0.000 0.952 434 R CB -0.502 29.827 30.300 0.048 0.000 0.854 434 R HN 0.549 nan 8.270 nan 0.000 0.436 435 Q N 0.391 120.208 119.800 0.029 0.000 2.119 435 Q HA -0.128 4.211 4.340 -0.002 0.000 0.201 435 Q C 2.231 178.231 176.000 0.000 0.000 0.972 435 Q CA 0.899 56.715 55.803 0.023 0.000 0.847 435 Q CB -0.153 28.604 28.738 0.030 0.000 0.903 435 Q HN 0.170 nan 8.270 nan 0.000 0.433 436 L N 0.307 121.505 121.223 -0.041 0.000 2.042 436 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 436 L C 2.109 178.947 176.870 -0.053 0.000 1.076 436 L CA 1.372 56.145 54.840 -0.112 0.000 0.749 436 L CB -0.303 41.589 42.059 -0.278 0.000 0.893 436 L HN -0.020 nan 8.230 nan 0.000 0.432 437 V N -1.517 118.423 119.914 0.044 0.000 2.379 437 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 437 V C 2.573 178.754 176.094 0.144 0.000 1.044 437 V CA 2.020 64.423 62.300 0.172 0.000 1.036 437 V CB -0.782 31.165 31.823 0.205 0.000 0.664 437 V HN 0.624 nan 8.190 nan 0.000 0.453 438 T N -0.718 113.891 114.554 0.091 0.000 2.788 438 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 438 T C 1.895 176.615 174.700 0.033 0.000 1.044 438 T CA 1.987 64.129 62.100 0.070 0.000 1.139 438 T CB -0.145 68.758 68.868 0.057 0.000 0.867 438 T HN 0.654 nan 8.240 nan 0.000 0.454 439 E N -0.967 119.242 120.200 0.015 0.000 2.077 439 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 439 E C 2.059 178.640 176.600 -0.031 0.000 0.989 439 E CA 1.472 57.861 56.400 -0.020 0.000 0.800 439 E CB -0.243 29.438 29.700 -0.031 0.000 0.746 439 E HN 0.716 nan 8.360 nan 0.000 0.452 440 H N -0.038 118.980 119.070 -0.087 0.000 2.321 440 H HA -0.039 4.516 4.556 -0.002 0.000 0.300 440 H C 1.809 177.084 175.328 -0.089 0.000 1.087 440 H CA 2.127 58.123 56.048 -0.087 0.000 1.319 440 H CB -0.283 29.462 29.762 -0.029 0.000 1.379 440 H HN 0.246 nan 8.280 nan 0.000 0.501 441 A N 0.394 123.204 122.820 -0.017 0.000 1.917 441 A HA -0.280 4.038 4.320 -0.002 0.000 0.219 441 A C 2.306 179.746 177.584 -0.240 0.000 1.182 441 A CA 2.028 53.998 52.037 -0.112 0.000 0.633 441 A CB -0.701 18.358 19.000 0.097 0.000 0.819 441 A HN 0.662 nan 8.150 nan 0.000 0.448 442 Q N -1.194 118.514 119.800 -0.154 0.000 2.050 442 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 442 Q C 2.001 177.866 176.000 -0.225 0.000 0.980 442 Q CA 1.305 57.014 55.803 -0.156 0.000 0.840 442 Q CB -0.275 28.403 28.738 -0.100 0.000 0.898 442 Q HN 0.488 nan 8.270 nan 0.000 0.424 443 L N -0.187 120.875 121.223 -0.267 0.000 2.083 443 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 443 L C 2.202 178.820 176.870 -0.420 0.000 1.083 443 L CA 1.363 56.010 54.840 -0.323 0.000 0.752 443 L CB -0.878 40.992 42.059 -0.315 0.000 0.899 443 L HN 0.095 nan 8.230 nan 0.000 0.433 444 V N -1.014 118.591 119.914 -0.514 0.000 2.427 444 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 444 V C 2.544 178.403 176.094 -0.392 0.000 1.051 444 V CA 1.381 63.369 62.300 -0.520 0.000 1.048 444 V CB -0.426 30.966 31.823 -0.718 0.000 0.666 444 V HN 0.439 nan 8.190 nan 0.000 0.456 445 Q N 0.403 119.992 119.800 -0.351 0.000 2.084 445 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 445 Q C 1.932 177.812 176.000 -0.199 0.000 0.978 445 Q CA 1.950 57.611 55.803 -0.235 0.000 0.844 445 Q CB -0.510 28.118 28.738 -0.183 0.000 0.898 445 Q HN 0.639 nan 8.270 nan 0.000 0.426 446 I N -0.251 120.184 120.570 -0.226 0.000 2.163 446 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 446 I C 2.138 178.108 176.117 -0.245 0.000 1.085 446 I CA 1.294 62.464 61.300 -0.216 0.000 1.347 446 I CB -0.345 37.516 38.000 -0.231 0.000 1.044 446 I HN 0.230 nan 8.210 nan 0.000 0.408 447 I N 0.271 120.637 120.570 -0.340 0.000 2.163 447 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 447 I C 2.617 178.630 176.117 -0.174 0.000 1.085 447 I CA 1.322 62.401 61.300 -0.368 0.000 1.347 447 I CB -0.447 37.193 38.000 -0.599 0.000 1.044 447 I HN 0.170 nan 8.210 nan 0.000 0.408 448 K N 0.878 121.200 120.400 -0.131 0.000 2.063 448 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 448 K C 2.079 178.655 176.600 -0.041 0.000 1.048 448 K CA 1.467 57.727 56.287 -0.045 0.000 0.928 448 K CB -0.172 32.295 32.500 -0.055 0.000 0.713 448 K HN 0.350 nan 8.250 nan 0.000 0.442 449 K N -0.272 120.085 120.400 -0.071 0.000 2.186 449 K HA -0.036 4.283 4.320 -0.002 0.000 0.202 449 K C 1.996 178.567 176.600 -0.049 0.000 1.052 449 K CA 1.450 57.705 56.287 -0.053 0.000 0.965 449 K CB 0.265 32.728 32.500 -0.060 0.000 0.746 449 K HN 0.310 nan 8.250 nan 0.000 0.457 450 T N -1.893 112.619 114.554 -0.071 0.000 3.000 450 T HA 0.110 4.458 4.350 -0.002 0.000 0.248 450 T C 0.659 175.335 174.700 -0.039 0.000 1.034 450 T CA -0.217 61.846 62.100 -0.062 0.000 1.060 450 T CB 0.309 69.124 68.868 -0.089 0.000 0.983 450 T HN -0.171 nan 8.240 nan 0.000 0.482 451 E N 1.976 122.154 120.200 -0.037 0.000 2.289 451 E HA 0.301 4.650 4.350 -0.002 0.000 0.278 451 E C 0.783 177.415 176.600 0.052 0.000 1.032 451 E CA -0.109 56.302 56.400 0.019 0.000 0.854 451 E CB 1.762 31.488 29.700 0.044 0.000 1.046 451 E HN 0.270 nan 8.360 nan 0.000 0.409 452 S N 2.232 117.968 115.700 0.060 0.000 2.387 452 S HA -0.166 4.303 4.470 -0.002 0.000 0.226 452 S C 0.954 175.602 174.600 0.079 0.000 1.026 452 S CA 1.366 59.600 58.200 0.057 0.000 0.972 452 S CB 0.183 63.410 63.200 0.045 0.000 0.814 452 S HN 0.439 nan 8.310 nan 0.000 0.477 453 D N 0.216 120.679 120.400 0.104 0.000 2.623 453 D HA 0.433 5.072 4.640 -0.002 0.000 0.252 453 D C -0.556 175.862 176.300 0.197 0.000 1.294 453 D CA -0.065 54.011 54.000 0.127 0.000 0.824 453 D CB 0.643 41.502 40.800 0.097 0.000 1.070 453 D HN 0.310 nan 8.370 nan 0.000 0.487 454 A N 0.571 123.532 122.820 0.236 0.000 2.322 454 A HA 0.758 5.077 4.320 -0.002 0.000 0.327 454 A C 0.187 178.021 177.584 0.418 0.000 1.394 454 A CA -0.471 51.800 52.037 0.391 0.000 0.921 454 A CB 0.458 19.702 19.000 0.406 0.000 1.153 454 A HN 0.273 nan 8.150 nan 0.000 0.523 455 A N 2.017 125.103 122.820 0.444 0.000 2.282 455 A HA 0.757 5.076 4.320 -0.002 0.000 0.319 455 A C -0.671 177.038 177.584 0.209 0.000 1.121 455 A CA -0.443 51.755 52.037 0.268 0.000 0.836 455 A CB 0.707 19.787 19.000 0.134 0.000 1.146 455 A HN 1.088 nan 8.150 nan 0.000 0.494 456 L N 1.410 122.711 121.223 0.129 0.000 2.341 456 L HA 0.313 4.652 4.340 -0.002 0.000 0.278 456 L C 0.303 177.224 176.870 0.085 0.000 1.005 456 L CA -0.396 54.507 54.840 0.105 0.000 0.818 456 L CB 1.212 43.380 42.059 0.182 0.000 1.259 456 L HN 0.835 nan 8.230 nan 0.000 0.418 457 H N 6.618 125.675 119.070 -0.022 0.000 3.094 457 H HA 0.018 4.573 4.556 -0.002 0.000 0.320 457 H C -1.775 173.566 175.328 0.022 0.000 1.000 457 H CA -0.476 55.561 56.048 -0.019 0.000 1.413 457 H CB 1.218 30.967 29.762 -0.022 0.000 1.405 457 H HN 0.498 nan 8.280 nan 0.000 0.586 458 P HA -0.206 nan 4.420 nan 0.000 0.216 458 P C 1.834 179.213 177.300 0.132 0.000 1.150 458 P CA 0.718 63.820 63.100 0.004 0.000 0.837 458 P CB 0.264 31.903 31.700 -0.102 0.000 0.786 459 L N -0.598 120.804 121.223 0.299 0.000 2.046 459 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 459 L C 2.514 179.467 176.870 0.138 0.000 1.077 459 L CA 1.624 56.587 54.840 0.206 0.000 0.747 459 L CB -1.381 40.791 42.059 0.188 0.000 0.896 459 L HN -0.177 nan 8.230 nan 0.000 0.432 460 L N -1.119 120.226 121.223 0.204 0.000 2.056 460 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 460 L C 2.627 179.659 176.870 0.269 0.000 1.078 460 L CA 1.267 56.217 54.840 0.183 0.000 0.749 460 L CB -0.754 41.472 42.059 0.279 0.000 0.901 460 L HN 0.387 nan 8.230 nan 0.000 0.433 461 Q N -0.103 119.853 119.800 0.259 0.000 2.096 461 Q HA -0.273 4.066 4.340 -0.002 0.000 0.204 461 Q C 2.084 178.184 176.000 0.166 0.000 0.982 461 Q CA 1.678 57.621 55.803 0.233 0.000 0.850 461 Q CB -0.192 28.633 28.738 0.146 0.000 0.901 461 Q HN 0.342 nan 8.270 nan 0.000 0.422 462 E N 1.222 121.485 120.200 0.104 0.000 2.077 462 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 462 E C 1.723 178.329 176.600 0.011 0.000 0.989 462 E CA 1.046 57.477 56.400 0.052 0.000 0.800 462 E CB -0.183 29.536 29.700 0.033 0.000 0.746 462 E HN 0.357 nan 8.360 nan 0.000 0.452 463 I N -0.586 119.971 120.570 -0.021 0.000 2.179 463 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 463 I C 1.786 177.836 176.117 -0.112 0.000 1.088 463 I CA 1.284 62.510 61.300 -0.123 0.000 1.357 463 I CB -0.331 37.559 38.000 -0.184 0.000 1.051 463 I HN 0.175 nan 8.210 nan 0.000 0.409 464 Y N 0.343 120.672 120.300 0.048 0.000 2.509 464 Y HA -0.055 4.494 4.550 -0.002 0.000 0.293 464 Y C 1.514 177.413 175.900 -0.002 0.000 1.133 464 Y CA 0.061 58.175 58.100 0.024 0.000 1.283 464 Y CB -0.094 38.388 38.460 0.037 0.000 1.001 464 Y HN 0.037 nan 8.280 nan 0.000 0.555 465 R N 1.935 122.516 120.500 0.135 0.000 2.458 465 R HA -0.097 4.242 4.340 -0.002 0.000 0.303 465 R C -0.507 175.831 176.300 0.063 0.000 1.013 465 R CA 0.519 56.671 56.100 0.087 0.000 1.026 465 R CB -0.169 30.168 30.300 0.063 0.000 0.948 465 R HN 0.319 nan 8.270 nan 0.000 0.417 466 D N 3.552 124.002 120.400 0.083 0.000 2.835 466 D HA -0.238 4.401 4.640 -0.002 0.000 0.230 466 D C 0.432 176.829 176.300 0.163 0.000 1.130 466 D CA 1.133 55.197 54.000 0.106 0.000 0.738 466 D CB -0.651 40.213 40.800 0.107 0.000 1.090 466 D HN 0.684 nan 8.370 nan 0.000 0.433 467 M N -1.516 118.173 119.600 0.150 0.000 2.691 467 M HA 0.151 4.629 4.480 -0.002 0.000 0.261 467 M C 1.206 177.614 176.300 0.179 0.000 1.227 467 M CA 1.514 56.946 55.300 0.219 0.000 1.197 467 M CB 0.595 33.291 32.600 0.159 0.000 1.294 467 M HN 0.319 nan 8.290 nan 0.000 0.508 468 Y N 0.000 120.374 120.300 0.123 0.000 2.660 468 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 468 Y CA 0.000 nan 58.100 nan 0.000 1.940 468 Y CB 0.000 nan 38.460 nan 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758