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 2p4y_1_A DATA FIRST_RESID 205 DATA SEQUENCE NPESADLRAL AKHLYDSYIK SFPLTKAKAR AILTXXXXXK SPFVIYDMNS DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXIRIFQG CQFRSVEAVQ EITEYAKSIP DATA SEQUENCE GFVNLDLNDQ VTLLKYGVHE IIYTMLASLM NKDGVLISEG QGFMTREFLK DATA SEQUENCE SLRKPFGDFM EPKFEFAVKF NALELDDSDL AIFIAVIILS GDRPGLLNVK DATA SEQUENCE PIEDIQDNLL QALELQLKLN HPESSQLFAK LLQKMTDLRQ IVTEHVQLLQ DATA SEQUENCE VIKKTETDMS LHPLLQEIYK DLY 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 205 N HA 0.000 nan 4.740 nan 0.000 0.220 205 N C 0.000 175.510 175.510 -0.001 0.000 1.280 205 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 205 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 206 P HA -0.072 nan 4.420 nan 0.000 0.218 206 P C 0.448 177.749 177.300 0.002 0.000 1.148 206 P CA 1.344 64.445 63.100 0.002 0.000 0.822 206 P CB 0.442 32.142 31.700 0.002 0.000 0.784 207 E N -1.002 119.198 120.200 0.001 0.000 2.051 207 E HA -0.054 4.315 4.350 0.031 0.000 0.189 207 E C 2.196 178.796 176.600 0.001 0.000 0.979 207 E CA 1.016 57.417 56.400 0.002 0.000 0.803 207 E CB -1.041 28.660 29.700 0.001 0.000 0.761 207 E HN 0.051 nan 8.360 nan 0.000 0.451 208 S N 0.805 116.504 115.700 -0.003 0.000 2.372 208 S HA -0.299 4.189 4.470 0.031 0.000 0.227 208 S C 2.078 176.679 174.600 0.001 0.000 1.044 208 S CA 1.343 59.540 58.200 -0.005 0.000 1.050 208 S CB -0.548 62.647 63.200 -0.008 0.000 0.901 208 S HN 0.431 nan 8.310 nan 0.000 0.447 209 A N 1.665 124.487 122.820 0.003 0.000 1.908 209 A HA -0.191 4.147 4.320 0.031 0.000 0.218 209 A C 1.920 179.511 177.584 0.012 0.000 1.181 209 A CA 1.842 53.884 52.037 0.008 0.000 0.627 209 A CB -0.723 18.280 19.000 0.007 0.000 0.818 209 A HN 0.367 nan 8.150 nan 0.000 0.445 210 D N -0.014 120.393 120.400 0.010 0.000 2.117 210 D HA -0.096 4.562 4.640 0.031 0.000 0.197 210 D C 1.964 178.276 176.300 0.020 0.000 0.987 210 D CA 0.960 54.968 54.000 0.013 0.000 0.829 210 D CB -0.266 40.539 40.800 0.009 0.000 0.961 210 D HN 0.463 nan 8.370 nan 0.000 0.460 211 L N 0.023 121.256 121.223 0.017 0.000 2.131 211 L HA -0.150 4.208 4.340 0.031 0.000 0.210 211 L C 2.509 179.398 176.870 0.031 0.000 1.092 211 L CA 0.778 55.631 54.840 0.022 0.000 0.759 211 L CB -0.248 41.815 42.059 0.008 0.000 0.903 211 L HN -0.071 nan 8.230 nan 0.000 0.435 212 R N 0.361 120.877 120.500 0.026 0.000 2.075 212 R HA -0.061 4.298 4.340 0.031 0.000 0.232 212 R C 2.359 178.691 176.300 0.053 0.000 1.126 212 R CA 1.502 57.622 56.100 0.033 0.000 0.963 212 R CB -0.621 29.694 30.300 0.024 0.000 0.858 212 R HN 0.329 nan 8.270 nan 0.000 0.435 213 A N 0.323 123.173 122.820 0.049 0.000 1.902 213 A HA -0.136 4.202 4.320 0.031 0.000 0.217 213 A C 1.994 179.635 177.584 0.094 0.000 1.181 213 A CA 1.388 53.462 52.037 0.062 0.000 0.623 213 A CB -0.715 18.307 19.000 0.038 0.000 0.818 213 A HN 0.313 nan 8.150 nan 0.000 0.443 214 L N -0.046 121.226 121.223 0.081 0.000 2.012 214 L HA -0.109 4.249 4.340 0.031 0.000 0.210 214 L C 2.655 179.618 176.870 0.154 0.000 1.073 214 L CA 2.315 57.222 54.840 0.111 0.000 0.748 214 L CB -0.873 41.233 42.059 0.079 0.000 0.891 214 L HN 0.350 nan 8.230 nan 0.000 0.431 215 A N -0.758 122.133 122.820 0.118 0.000 1.908 215 A HA -0.271 4.067 4.320 0.031 0.000 0.218 215 A C 2.490 180.174 177.584 0.166 0.000 1.181 215 A CA 2.079 54.189 52.037 0.121 0.000 0.627 215 A CB -0.641 18.403 19.000 0.074 0.000 0.818 215 A HN 0.516 nan 8.150 nan 0.000 0.445 216 K N -1.391 119.107 120.400 0.163 0.000 2.062 216 K HA -0.207 4.131 4.320 0.031 0.000 0.205 216 K C 2.036 178.749 176.600 0.188 0.000 1.051 216 K CA 1.617 58.014 56.287 0.183 0.000 0.941 216 K CB -0.323 32.258 32.500 0.134 0.000 0.719 216 K HN 0.681 nan 8.250 nan 0.000 0.440 217 H N 1.071 120.200 119.070 0.098 0.000 2.290 217 H HA -0.100 4.476 4.556 0.033 0.000 0.298 217 H C 1.987 177.388 175.328 0.121 0.000 1.087 217 H CA 2.143 58.238 56.048 0.079 0.000 1.291 217 H CB -0.319 29.471 29.762 0.047 0.000 1.369 217 H HN 0.106 nan 8.280 nan 0.000 0.492 218 L N -0.799 120.494 121.223 0.116 0.000 2.042 218 L HA -0.238 4.120 4.340 0.031 0.000 0.210 218 L C 2.372 179.420 176.870 0.296 0.000 1.076 218 L CA 1.560 56.492 54.840 0.153 0.000 0.749 218 L CB -0.686 41.524 42.059 0.251 0.000 0.893 218 L HN 0.376 nan 8.230 nan 0.000 0.432 219 Y N 1.215 121.571 120.300 0.094 0.000 2.181 219 Y HA -0.302 4.263 4.550 0.025 0.000 0.288 219 Y C 2.289 178.264 175.900 0.125 0.000 1.146 219 Y CA 1.736 59.881 58.100 0.076 0.000 1.164 219 Y CB -0.634 37.839 38.460 0.022 0.000 0.982 219 Y HN 0.322 nan 8.280 nan 0.000 0.515 220 D N -0.933 119.490 120.400 0.038 0.000 2.144 220 D HA -0.157 4.501 4.640 0.031 0.000 0.199 220 D C 2.034 178.314 176.300 -0.033 0.000 0.984 220 D CA 1.840 55.785 54.000 -0.093 0.000 0.834 220 D CB -0.010 40.739 40.800 -0.084 0.000 0.955 220 D HN 0.306 nan 8.370 nan 0.000 0.465 221 S N -1.172 114.505 115.700 -0.038 0.000 2.383 221 S HA -0.137 4.352 4.470 0.031 0.000 0.227 221 S C 1.667 176.400 174.600 0.222 0.000 1.026 221 S CA 0.736 58.925 58.200 -0.020 0.000 0.981 221 S CB -0.645 62.425 63.200 -0.218 0.000 0.818 221 S HN 0.473 nan 8.310 nan 0.000 0.472 222 Y N 2.566 123.057 120.300 0.318 0.000 2.097 222 Y HA -0.182 4.382 4.550 0.023 0.000 0.282 222 Y C 2.021 178.013 175.900 0.153 0.000 1.152 222 Y CA 1.438 59.711 58.100 0.288 0.000 1.136 222 Y CB -0.296 38.390 38.460 0.375 0.000 0.975 222 Y HN 0.090 nan 8.280 nan 0.000 0.498 223 I N 0.963 121.754 120.570 0.368 0.000 2.248 223 I HA -0.320 3.868 4.170 0.031 0.000 0.248 223 I C 2.051 178.173 176.117 0.008 0.000 1.107 223 I CA 1.763 63.159 61.300 0.160 0.000 1.373 223 I CB -1.202 36.796 38.000 -0.003 0.000 1.055 223 I HN 0.363 nan 8.210 nan 0.000 0.418 224 K N 0.059 120.439 120.400 -0.033 0.000 2.217 224 K HA -0.018 4.321 4.320 0.031 0.000 0.202 224 K C 2.183 178.683 176.600 -0.168 0.000 1.051 224 K CA 1.008 57.245 56.287 -0.083 0.000 0.952 224 K CB 0.026 32.481 32.500 -0.076 0.000 0.736 224 K HN 0.159 nan 8.250 nan 0.000 0.453 225 S N 0.008 115.518 115.700 -0.317 0.000 2.456 225 S HA 0.134 4.622 4.470 0.031 0.000 0.224 225 S C 0.147 174.319 174.600 -0.715 0.000 1.035 225 S CA 0.293 58.132 58.200 -0.603 0.000 0.940 225 S CB 0.216 62.863 63.200 -0.921 0.000 0.799 225 S HN 0.098 nan 8.310 nan 0.000 0.508 226 F N 2.244 122.066 119.950 -0.214 0.000 2.366 226 F HA 0.366 4.908 4.527 0.024 0.000 0.366 226 F C -1.644 174.062 175.800 -0.157 0.000 1.096 226 F CA -2.214 55.632 58.000 -0.257 0.000 1.060 226 F CB 1.391 40.090 39.000 -0.501 0.000 1.282 226 F HN -0.028 nan 8.300 nan 0.000 0.450 227 P HA -0.161 nan 4.420 nan 0.000 0.218 227 P C 0.243 177.575 177.300 0.053 0.000 1.148 227 P CA 0.991 64.111 63.100 0.033 0.000 0.822 227 P CB 0.674 32.387 31.700 0.022 0.000 0.784 228 L N 1.414 122.671 121.223 0.058 0.000 2.297 228 L HA 0.328 4.687 4.340 0.031 0.000 0.277 228 L C 0.218 177.123 176.870 0.058 0.000 1.040 228 L CA -0.623 54.252 54.840 0.058 0.000 0.867 228 L CB 0.451 42.541 42.059 0.051 0.000 1.244 228 L HN -0.103 nan 8.230 nan 0.000 0.433 229 T N -0.048 114.565 114.554 0.097 0.000 2.816 229 T HA 0.219 4.587 4.350 0.031 0.000 0.282 229 T C 1.092 175.876 174.700 0.141 0.000 0.993 229 T CA -0.340 61.855 62.100 0.158 0.000 0.994 229 T CB 1.020 70.034 68.868 0.242 0.000 1.025 229 T HN 0.617 nan 8.240 nan 0.000 0.529 230 K N 0.291 120.797 120.400 0.176 0.000 2.103 230 K HA -0.094 4.244 4.320 0.031 0.000 0.207 230 K C 2.395 179.061 176.600 0.110 0.000 1.048 230 K CA 1.266 57.631 56.287 0.130 0.000 0.930 230 K CB -0.810 31.767 32.500 0.129 0.000 0.716 230 K HN 0.721 nan 8.250 nan 0.000 0.444 231 A N 1.419 124.314 122.820 0.126 0.000 1.877 231 A HA -0.208 4.131 4.320 0.031 0.000 0.216 231 A C 2.038 179.672 177.584 0.084 0.000 1.186 231 A CA 1.849 53.946 52.037 0.100 0.000 0.620 231 A CB -0.499 18.570 19.000 0.116 0.000 0.822 231 A HN 0.372 nan 8.150 nan 0.000 0.443 232 K N -0.336 120.119 120.400 0.091 0.000 2.026 232 K HA -0.094 4.244 4.320 0.031 0.000 0.208 232 K C 2.167 178.810 176.600 0.071 0.000 1.048 232 K CA 1.322 57.654 56.287 0.074 0.000 0.929 232 K CB -0.368 32.177 32.500 0.075 0.000 0.713 232 K HN 0.354 nan 8.250 nan 0.000 0.439 233 A N 1.638 124.507 122.820 0.081 0.000 1.883 233 A HA -0.183 4.155 4.320 0.031 0.000 0.217 233 A C 2.098 179.727 177.584 0.074 0.000 1.186 233 A CA 1.473 53.561 52.037 0.084 0.000 0.624 233 A CB -0.531 18.524 19.000 0.092 0.000 0.822 233 A HN 0.244 nan 8.150 nan 0.000 0.444 234 R N -0.420 120.121 120.500 0.067 0.000 2.081 234 R HA -0.090 4.269 4.340 0.031 0.000 0.235 234 R C 2.439 178.759 176.300 0.034 0.000 1.131 234 R CA 1.440 57.570 56.100 0.050 0.000 0.960 234 R CB -1.283 29.044 30.300 0.045 0.000 0.856 234 R HN 0.549 nan 8.270 nan 0.000 0.436 235 A N 1.187 124.030 122.820 0.038 0.000 1.908 235 A HA -0.129 4.209 4.320 0.031 0.000 0.218 235 A C 2.317 179.913 177.584 0.019 0.000 1.181 235 A CA 1.303 53.356 52.037 0.027 0.000 0.627 235 A CB -0.507 18.513 19.000 0.033 0.000 0.818 235 A HN 0.212 nan 8.150 nan 0.000 0.445 236 I N -0.681 119.907 120.570 0.030 0.000 2.315 236 I HA -0.190 3.999 4.170 0.031 0.000 0.248 236 I C 2.066 178.179 176.117 -0.007 0.000 1.117 236 I CA 0.937 62.251 61.300 0.024 0.000 1.404 236 I CB -0.199 37.832 38.000 0.052 0.000 1.071 236 I HN 0.256 nan 8.210 nan 0.000 0.419 237 L N 0.220 121.442 121.223 -0.001 0.000 2.478 237 L HA -0.016 4.343 4.340 0.031 0.000 0.223 237 L C 1.248 178.074 176.870 -0.073 0.000 1.140 237 L CA 0.417 55.229 54.840 -0.047 0.000 0.842 237 L CB -0.561 41.508 42.059 0.017 0.000 0.953 237 L HN 0.406 nan 8.230 nan 0.000 0.452 245 S N 3.257 118.973 115.700 0.025 0.000 2.565 245 S HA 0.527 5.016 4.470 0.031 0.000 0.276 245 S C -2.157 172.472 174.600 0.048 0.000 1.326 245 S CA -0.982 57.228 58.200 0.016 0.000 1.045 245 S CB 0.799 63.995 63.200 -0.007 0.000 0.918 245 S HN 0.275 nan 8.310 nan 0.000 0.505 246 P HA 0.329 nan 4.420 nan 0.000 0.281 246 P C -0.990 176.399 177.300 0.148 0.000 1.249 246 P CA -0.719 62.458 63.100 0.128 0.000 0.810 246 P CB 0.432 32.227 31.700 0.158 0.000 1.008 247 F N 2.169 122.171 119.950 0.087 0.000 2.456 247 F HA 0.249 4.791 4.527 0.026 0.000 0.358 247 F C -0.328 175.559 175.800 0.146 0.000 1.095 247 F CA -0.084 57.971 58.000 0.092 0.000 1.216 247 F CB 0.693 39.734 39.000 0.069 0.000 1.125 247 F HN -0.002 nan 8.300 nan 0.000 0.549 248 V N 7.902 127.625 119.914 -0.319 0.000 2.435 248 V HA 0.344 4.483 4.120 0.031 0.000 0.290 248 V C 0.041 176.173 176.094 0.063 0.000 1.030 248 V CA -0.744 61.580 62.300 0.039 0.000 0.881 248 V CB 1.523 33.384 31.823 0.064 0.000 0.983 248 V HN 0.556 nan 8.190 nan 0.000 0.445 249 I N 5.858 126.556 120.570 0.214 0.000 2.355 249 I HA 0.341 4.529 4.170 0.031 0.000 0.288 249 I C 0.026 176.124 176.117 -0.032 0.000 0.999 249 I CA -0.319 61.021 61.300 0.066 0.000 1.163 249 I CB 0.975 39.020 38.000 0.074 0.000 1.316 249 I HN 0.873 nan 8.210 nan 0.000 0.454 250 Y N 3.165 123.303 120.300 -0.270 0.000 2.610 250 Y HA 0.439 5.007 4.550 0.029 0.000 0.254 250 Y C -0.490 175.194 175.900 -0.360 0.000 1.110 250 Y CA -0.775 57.198 58.100 -0.211 0.000 1.238 250 Y CB 0.275 38.696 38.460 -0.065 0.000 1.322 250 Y HN 0.519 nan 8.280 nan 0.000 0.547 251 D N -1.808 117.925 120.400 -1.111 0.000 2.738 251 D HA 0.135 4.794 4.640 0.031 0.000 0.308 251 D C 0.650 176.475 176.300 -0.791 0.000 1.311 251 D CA -0.689 52.809 54.000 -0.836 0.000 0.799 251 D CB 0.210 40.753 40.800 -0.429 0.000 1.332 251 D HN -0.115 nan 8.370 nan 0.000 0.441 252 M N -0.060 119.379 119.600 -0.268 0.000 2.149 252 M HA -0.057 4.441 4.480 0.031 0.000 0.261 252 M C 0.041 176.253 176.300 -0.146 0.000 1.064 252 M CA 1.039 56.288 55.300 -0.085 0.000 1.102 252 M CB -1.321 31.315 32.600 0.061 0.000 1.369 252 M HN 0.446 nan 8.290 nan 0.000 0.408 253 N N 2.269 120.859 118.700 -0.183 0.000 2.396 253 N HA 0.065 4.824 4.740 0.031 0.000 0.287 253 N C -0.475 174.956 175.510 -0.131 0.000 1.316 253 N CA 0.318 53.290 53.050 -0.131 0.000 0.972 253 N CB 0.230 38.647 38.487 -0.118 0.000 1.341 253 N HN 0.062 nan 8.380 nan 0.000 0.487 280 R N 1.870 122.306 120.500 -0.107 0.000 2.075 280 R HA 0.049 4.407 4.340 0.031 0.000 0.232 280 R C 2.026 178.324 176.300 -0.003 0.000 1.126 280 R CA 1.671 57.752 56.100 -0.032 0.000 0.963 280 R CB -0.229 30.055 30.300 -0.026 0.000 0.858 280 R HN 0.385 nan 8.270 nan 0.000 0.435 281 I N -0.119 120.442 120.570 -0.014 0.000 2.226 281 I HA -0.293 3.896 4.170 0.031 0.000 0.245 281 I C 2.274 178.451 176.117 0.100 0.000 1.100 281 I CA 1.125 62.455 61.300 0.051 0.000 1.374 281 I CB -0.405 37.627 38.000 0.052 0.000 1.057 281 I HN 0.069 nan 8.210 nan 0.000 0.413 282 F N 1.699 121.567 119.950 -0.136 0.000 2.134 282 F HA -0.283 4.263 4.527 0.032 0.000 0.299 282 F C 2.547 178.338 175.800 -0.015 0.000 1.097 282 F CA 1.694 59.598 58.000 -0.160 0.000 1.264 282 F CB -0.164 38.655 39.000 -0.302 0.000 1.001 282 F HN -0.016 nan 8.300 nan 0.000 0.479 283 Q N 0.345 120.208 119.800 0.106 0.000 2.224 283 Q HA 0.028 4.387 4.340 0.031 0.000 0.203 283 Q C 2.394 178.428 176.000 0.058 0.000 0.970 283 Q CA 1.425 57.272 55.803 0.073 0.000 0.865 283 Q CB -0.976 27.832 28.738 0.116 0.000 0.922 283 Q HN 0.489 nan 8.270 nan 0.000 0.445 284 G N -0.865 107.966 108.800 0.052 0.000 2.402 284 G HA2 -0.245 3.733 3.960 0.031 0.000 0.216 284 G HA3 -0.245 3.733 3.960 0.031 0.000 0.216 284 G C 1.480 176.461 174.900 0.134 0.000 1.162 284 G CA 0.998 46.143 45.100 0.076 0.000 0.777 284 G HN 0.463 nan 8.290 nan 0.000 0.539 285 C N -0.053 119.301 119.300 0.091 0.000 2.435 285 C HA 0.021 4.499 4.460 0.031 0.000 0.279 285 C C 2.717 177.735 174.990 0.047 0.000 1.321 285 C CA 0.977 60.064 59.018 0.115 0.000 1.752 285 C CB -0.813 27.094 27.740 0.279 0.000 1.959 285 C HN 0.625 nan 8.230 nan 0.000 0.500 286 Q N -0.050 119.717 119.800 -0.055 0.000 2.123 286 Q HA -0.172 4.187 4.340 0.031 0.000 0.199 286 Q C 2.025 178.043 176.000 0.030 0.000 0.966 286 Q CA 1.404 57.182 55.803 -0.042 0.000 0.845 286 Q CB -0.287 28.396 28.738 -0.092 0.000 0.907 286 Q HN 0.701 nan 8.270 nan 0.000 0.439 287 F N 0.742 120.666 119.950 -0.045 0.000 2.102 287 F HA -0.165 4.379 4.527 0.028 0.000 0.298 287 F C 2.100 177.864 175.800 -0.060 0.000 1.105 287 F CA 1.341 59.318 58.000 -0.038 0.000 1.239 287 F CB 0.033 39.026 39.000 -0.012 0.000 0.991 287 F HN -0.019 nan 8.300 nan 0.000 0.474 288 R N 0.739 121.328 120.500 0.150 0.000 2.081 288 R HA -0.093 4.265 4.340 0.031 0.000 0.235 288 R C 2.515 178.729 176.300 -0.143 0.000 1.131 288 R CA 1.561 57.669 56.100 0.014 0.000 0.960 288 R CB -1.085 29.284 30.300 0.116 0.000 0.856 288 R HN 0.300 nan 8.270 nan 0.000 0.436 289 S N -0.332 115.297 115.700 -0.118 0.000 2.359 289 S HA -0.155 4.334 4.470 0.031 0.000 0.223 289 S C 2.015 176.455 174.600 -0.266 0.000 1.039 289 S CA 1.583 59.674 58.200 -0.182 0.000 1.042 289 S CB -0.446 62.691 63.200 -0.105 0.000 0.915 289 S HN 0.083 nan 8.310 nan 0.000 0.439 290 V N 2.073 121.803 119.914 -0.306 0.000 2.332 290 V HA -0.213 3.926 4.120 0.031 0.000 0.248 290 V C 2.415 178.282 176.094 -0.378 0.000 1.055 290 V CA 1.769 63.827 62.300 -0.403 0.000 1.038 290 V CB -0.683 30.779 31.823 -0.601 0.000 0.651 290 V HN 0.512 nan 8.190 nan 0.000 0.450 291 E N 0.092 120.038 120.200 -0.423 0.000 2.077 291 E HA -0.219 4.149 4.350 0.031 0.000 0.193 291 E C 2.329 178.803 176.600 -0.210 0.000 0.989 291 E CA 1.359 57.557 56.400 -0.336 0.000 0.800 291 E CB -0.309 29.164 29.700 -0.378 0.000 0.746 291 E HN 0.619 nan 8.360 nan 0.000 0.452 292 A N 1.105 123.806 122.820 -0.197 0.000 1.933 292 A HA -0.126 4.212 4.320 0.031 0.000 0.218 292 A C 2.522 180.013 177.584 -0.154 0.000 1.175 292 A CA 1.025 52.974 52.037 -0.146 0.000 0.628 292 A CB -0.617 18.271 19.000 -0.186 0.000 0.814 292 A HN 0.107 nan 8.150 nan 0.000 0.444 293 V N 0.217 119.997 119.914 -0.224 0.000 2.392 293 V HA -0.345 3.793 4.120 0.031 0.000 0.249 293 V C 2.631 178.638 176.094 -0.145 0.000 1.059 293 V CA 2.353 64.525 62.300 -0.212 0.000 1.051 293 V CB -0.923 30.753 31.823 -0.246 0.000 0.658 293 V HN 0.682 nan 8.190 nan 0.000 0.455 294 Q N -0.486 119.224 119.800 -0.151 0.000 2.083 294 Q HA -0.193 4.165 4.340 0.031 0.000 0.198 294 Q C 2.253 178.194 176.000 -0.098 0.000 0.969 294 Q CA 1.555 57.286 55.803 -0.120 0.000 0.838 294 Q CB -0.174 28.483 28.738 -0.136 0.000 0.900 294 Q HN 0.693 nan 8.270 nan 0.000 0.436 295 E N 0.730 120.879 120.200 -0.086 0.000 2.072 295 E HA -0.143 4.226 4.350 0.031 0.000 0.191 295 E C 1.962 178.527 176.600 -0.059 0.000 0.985 295 E CA 0.845 57.190 56.400 -0.091 0.000 0.801 295 E CB -0.042 29.658 29.700 -0.001 0.000 0.750 295 E HN 0.346 nan 8.360 nan 0.000 0.452 296 I N 0.960 121.573 120.570 0.071 0.000 2.394 296 I HA -0.213 3.975 4.170 0.031 0.000 0.251 296 I C 2.301 178.435 176.117 0.028 0.000 1.136 296 I CA 0.958 62.339 61.300 0.134 0.000 1.425 296 I CB -0.231 37.798 38.000 0.048 0.000 1.079 296 I HN 0.070 nan 8.210 nan 0.000 0.425 297 T N 0.128 114.658 114.554 -0.041 0.000 2.821 297 T HA -0.156 4.212 4.350 0.031 0.000 0.267 297 T C 1.745 176.402 174.700 -0.073 0.000 1.046 297 T CA 1.224 63.288 62.100 -0.061 0.000 1.139 297 T CB -0.194 68.645 68.868 -0.047 0.000 0.871 297 T HN 0.408 nan 8.240 nan 0.000 0.454 298 E N -0.090 120.062 120.200 -0.081 0.000 2.077 298 E HA -0.150 4.218 4.350 0.031 0.000 0.193 298 E C 1.915 178.447 176.600 -0.113 0.000 0.989 298 E CA 1.054 57.395 56.400 -0.099 0.000 0.800 298 E CB -0.219 29.402 29.700 -0.132 0.000 0.746 298 E HN 0.574 nan 8.360 nan 0.000 0.452 299 Y N 1.306 121.459 120.300 -0.246 0.000 2.163 299 Y HA -0.204 4.365 4.550 0.032 0.000 0.288 299 Y C 2.271 178.071 175.900 -0.166 0.000 1.136 299 Y CA 1.436 59.403 58.100 -0.221 0.000 1.147 299 Y CB -0.476 37.865 38.460 -0.198 0.000 0.987 299 Y HN -0.017 nan 8.280 nan 0.000 0.509 300 A N 0.397 123.084 122.820 -0.223 0.000 1.917 300 A HA -0.284 4.054 4.320 0.031 0.000 0.219 300 A C 2.159 179.408 177.584 -0.557 0.000 1.182 300 A CA 2.218 53.925 52.037 -0.549 0.000 0.633 300 A CB -0.721 17.822 19.000 -0.762 0.000 0.819 300 A HN 0.528 nan 8.150 nan 0.000 0.448 301 K N 0.199 120.440 120.400 -0.265 0.000 2.280 301 K HA -0.106 4.232 4.320 0.031 0.000 0.202 301 K C 2.112 178.693 176.600 -0.031 0.000 1.047 301 K CA 1.407 57.682 56.287 -0.021 0.000 0.942 301 K CB -0.102 32.402 32.500 0.006 0.000 0.739 301 K HN 0.702 nan 8.250 nan 0.000 0.457 302 S N -0.057 115.546 115.700 -0.161 0.000 2.503 302 S HA 0.114 4.602 4.470 0.031 0.000 0.217 302 S C 0.686 175.276 174.600 -0.017 0.000 0.999 302 S CA -0.386 57.765 58.200 -0.082 0.000 0.914 302 S CB -0.153 62.928 63.200 -0.200 0.000 0.782 302 S HN 0.083 nan 8.310 nan 0.000 0.520 303 I N 3.526 123.997 120.570 -0.164 0.000 2.662 303 I HA 0.177 4.365 4.170 0.031 0.000 0.285 303 I C -2.443 173.713 176.117 0.064 0.000 1.161 303 I CA -1.904 59.364 61.300 -0.054 0.000 1.415 303 I CB 0.156 38.098 38.000 -0.096 0.000 1.385 303 I HN 0.035 nan 8.210 nan 0.000 0.552 304 P HA 0.050 nan 4.420 nan 0.000 0.263 304 P C 0.849 178.185 177.300 0.060 0.000 1.195 304 P CA 0.689 63.803 63.100 0.024 0.000 0.762 304 P CB 0.738 32.421 31.700 -0.029 0.000 0.799 305 G N 2.929 111.764 108.800 0.058 0.000 2.279 305 G HA2 -0.373 3.605 3.960 0.031 0.000 0.223 305 G HA3 -0.373 3.605 3.960 0.031 0.000 0.223 305 G C 0.900 175.845 174.900 0.075 0.000 1.015 305 G CA 0.183 45.314 45.100 0.053 0.000 0.621 305 G HN 0.486 nan 8.290 nan 0.000 0.506 306 F N 2.535 122.479 119.950 -0.010 0.000 2.095 306 F HA -0.053 4.494 4.527 0.033 0.000 0.298 306 F C 2.741 178.536 175.800 -0.009 0.000 1.104 306 F CA 3.336 61.332 58.000 -0.007 0.000 1.232 306 F CB -0.258 38.735 39.000 -0.012 0.000 0.987 306 F HN 0.507 nan 8.300 nan 0.000 0.475 307 V N -1.148 118.821 119.914 0.092 0.000 3.141 307 V HA -0.158 3.980 4.120 0.031 0.000 0.265 307 V C 1.714 177.756 176.094 -0.086 0.000 1.126 307 V CA 1.946 64.239 62.300 -0.012 0.000 1.141 307 V CB -1.466 30.406 31.823 0.082 0.000 0.743 307 V HN 0.485 nan 8.190 nan 0.000 0.492 308 N N -0.216 118.439 118.700 -0.075 0.000 2.424 308 N HA 0.127 4.886 4.740 0.031 0.000 0.178 308 N C 0.614 176.063 175.510 -0.101 0.000 1.060 308 N CA 0.077 53.087 53.050 -0.066 0.000 0.901 308 N CB -0.268 38.197 38.487 -0.036 0.000 0.979 308 N HN 0.606 nan 8.380 nan 0.000 0.451 309 L N 0.591 121.712 121.223 -0.170 0.000 2.479 309 L HA -0.007 4.352 4.340 0.031 0.000 0.270 309 L C 0.691 177.463 176.870 -0.163 0.000 1.236 309 L CA -0.172 54.558 54.840 -0.183 0.000 0.823 309 L CB 0.071 41.954 42.059 -0.293 0.000 1.098 309 L HN 0.310 nan 8.230 nan 0.000 0.500 310 D N 1.152 121.479 120.400 -0.121 0.000 2.531 310 D HA -0.088 4.571 4.640 0.031 0.000 0.239 310 D C 0.891 177.121 176.300 -0.116 0.000 1.144 310 D CA -0.089 53.854 54.000 -0.095 0.000 0.869 310 D CB 1.033 41.793 40.800 -0.067 0.000 1.160 310 D HN 0.327 nan 8.370 nan 0.000 0.484 311 L N 4.925 126.092 121.223 -0.093 0.000 2.187 311 L HA -0.217 4.141 4.340 0.031 0.000 0.213 311 L C 1.981 178.811 176.870 -0.067 0.000 1.100 311 L CA 1.228 56.016 54.840 -0.087 0.000 0.765 311 L CB -0.398 41.629 42.059 -0.054 0.000 0.904 311 L HN 0.465 nan 8.230 nan 0.000 0.437 312 N N -0.870 117.800 118.700 -0.051 0.000 2.300 312 N HA -0.119 4.640 4.740 0.031 0.000 0.179 312 N C 1.323 176.818 175.510 -0.026 0.000 1.016 312 N CA 1.053 54.086 53.050 -0.028 0.000 0.876 312 N CB -0.229 38.247 38.487 -0.018 0.000 0.979 312 N HN 0.315 nan 8.380 nan 0.000 0.432 313 D N 1.055 121.423 120.400 -0.053 0.000 2.234 313 D HA -0.042 4.616 4.640 0.031 0.000 0.205 313 D C 1.851 178.107 176.300 -0.073 0.000 0.962 313 D CA 0.547 54.517 54.000 -0.049 0.000 0.855 313 D CB -0.040 40.718 40.800 -0.070 0.000 0.951 313 D HN 0.369 nan 8.370 nan 0.000 0.500 314 Q N 0.166 119.867 119.800 -0.165 0.000 2.084 314 Q HA -0.080 4.278 4.340 0.031 0.000 0.202 314 Q C 2.254 178.288 176.000 0.056 0.000 0.978 314 Q CA 0.843 56.513 55.803 -0.223 0.000 0.844 314 Q CB 0.063 28.606 28.738 -0.325 0.000 0.898 314 Q HN 0.169 nan 8.270 nan 0.000 0.426 315 V N 0.488 120.419 119.914 0.028 0.000 2.358 315 V HA -0.219 3.919 4.120 0.031 0.000 0.246 315 V C 2.172 178.311 176.094 0.076 0.000 1.047 315 V CA 2.022 64.354 62.300 0.053 0.000 1.035 315 V CB -0.581 31.254 31.823 0.021 0.000 0.658 315 V HN 0.414 nan 8.190 nan 0.000 0.452 316 T N 0.423 115.029 114.554 0.087 0.000 2.737 316 T HA -0.105 4.264 4.350 0.031 0.000 0.265 316 T C 1.871 176.707 174.700 0.228 0.000 1.038 316 T CA 1.482 63.678 62.100 0.159 0.000 1.144 316 T CB -0.264 68.683 68.868 0.132 0.000 0.866 316 T HN 0.295 nan 8.240 nan 0.000 0.434 317 L N 0.359 121.696 121.223 0.190 0.000 2.083 317 L HA -0.042 4.316 4.340 0.031 0.000 0.209 317 L C 2.455 179.445 176.870 0.199 0.000 1.083 317 L CA 1.076 56.049 54.840 0.221 0.000 0.752 317 L CB -0.565 41.668 42.059 0.290 0.000 0.899 317 L HN 0.249 nan 8.230 nan 0.000 0.433 318 L N -0.157 121.176 121.223 0.183 0.000 2.109 318 L HA -0.202 4.156 4.340 0.031 0.000 0.207 318 L C 2.715 179.601 176.870 0.026 0.000 1.086 318 L CA 1.158 56.054 54.840 0.094 0.000 0.760 318 L CB -0.356 41.759 42.059 0.094 0.000 0.910 318 L HN 0.241 nan 8.230 nan 0.000 0.437 319 K N -0.227 120.179 120.400 0.009 0.000 2.032 319 K HA -0.225 4.114 4.320 0.031 0.000 0.209 319 K C 1.894 178.370 176.600 -0.206 0.000 1.048 319 K CA 1.841 58.048 56.287 -0.134 0.000 0.927 319 K CB -0.203 32.177 32.500 -0.200 0.000 0.712 319 K HN 0.199 nan 8.250 nan 0.000 0.441 320 Y N -1.074 119.214 120.300 -0.020 0.000 2.523 320 Y HA 0.171 4.739 4.550 0.030 0.000 0.279 320 Y C 2.088 178.008 175.900 0.032 0.000 1.139 320 Y CA 0.646 58.737 58.100 -0.014 0.000 1.296 320 Y CB 0.717 39.163 38.460 -0.024 0.000 1.045 320 Y HN 0.248 nan 8.280 nan 0.000 0.538 321 G N -1.686 107.196 108.800 0.136 0.000 2.743 321 G HA2 -0.072 3.906 3.960 0.031 0.000 0.206 321 G HA3 -0.072 3.906 3.960 0.031 0.000 0.206 321 G C 1.504 176.394 174.900 -0.016 0.000 1.115 321 G CA 0.520 45.660 45.100 0.067 0.000 0.782 321 G HN 0.221 nan 8.290 nan 0.000 0.524 322 V N 0.523 120.411 119.914 -0.044 0.000 2.515 322 V HA -0.111 4.028 4.120 0.031 0.000 0.250 322 V C 2.396 178.316 176.094 -0.289 0.000 1.058 322 V CA 2.275 64.483 62.300 -0.153 0.000 1.064 322 V CB -0.447 31.269 31.823 -0.178 0.000 0.675 322 V HN 0.491 nan 8.190 nan 0.000 0.461 323 H N 0.180 119.106 119.070 -0.239 0.000 2.403 323 H HA -0.013 4.562 4.556 0.032 0.000 0.298 323 H C 2.319 177.331 175.328 -0.527 0.000 1.059 323 H CA 1.758 57.556 56.048 -0.416 0.000 1.363 323 H CB 0.034 29.647 29.762 -0.248 0.000 1.410 323 H HN 0.517 nan 8.280 nan 0.000 0.528 324 E N 0.256 120.388 120.200 -0.114 0.000 2.130 324 E HA -0.181 4.187 4.350 0.031 0.000 0.196 324 E C 1.854 178.335 176.600 -0.198 0.000 0.998 324 E CA 1.186 57.527 56.400 -0.098 0.000 0.806 324 E CB -0.022 29.660 29.700 -0.030 0.000 0.738 324 E HN 0.532 nan 8.360 nan 0.000 0.459 325 I N 0.659 121.093 120.570 -0.228 0.000 2.353 325 I HA -0.207 3.982 4.170 0.031 0.000 0.248 325 I C 2.384 178.327 176.117 -0.290 0.000 1.119 325 I CA 0.770 61.933 61.300 -0.227 0.000 1.417 325 I CB -0.238 37.647 38.000 -0.191 0.000 1.078 325 I HN 0.113 nan 8.210 nan 0.000 0.421 326 I N 0.303 120.621 120.570 -0.421 0.000 2.208 326 I HA -0.346 3.842 4.170 0.031 0.000 0.245 326 I C 2.459 178.375 176.117 -0.335 0.000 1.097 326 I CA 1.983 63.008 61.300 -0.460 0.000 1.363 326 I CB -0.439 37.164 38.000 -0.661 0.000 1.051 326 I HN 0.190 nan 8.210 nan 0.000 0.413 327 Y N 0.333 120.517 120.300 -0.193 0.000 2.293 327 Y HA -0.201 4.367 4.550 0.029 0.000 0.291 327 Y C 2.838 178.671 175.900 -0.112 0.000 1.137 327 Y CA 0.919 58.899 58.100 -0.200 0.000 1.202 327 Y CB -0.673 37.588 38.460 -0.331 0.000 0.990 327 Y HN 0.128 nan 8.280 nan 0.000 0.537 328 T N 0.484 115.024 114.554 -0.024 0.000 2.622 328 T HA -0.205 4.163 4.350 0.031 0.000 0.266 328 T C 1.896 176.596 174.700 0.001 0.000 1.047 328 T CA 1.530 63.608 62.100 -0.036 0.000 1.159 328 T CB -0.261 68.595 68.868 -0.020 0.000 0.863 328 T HN 0.192 nan 8.240 nan 0.000 0.422 329 M N 0.606 120.159 119.600 -0.079 0.000 2.213 329 M HA 0.040 4.538 4.480 0.031 0.000 0.263 329 M C 2.327 178.592 176.300 -0.059 0.000 1.062 329 M CA 0.920 56.150 55.300 -0.118 0.000 1.105 329 M CB -1.390 31.017 32.600 -0.320 0.000 1.385 329 M HN 0.187 nan 8.290 nan 0.000 0.417 330 L N 1.035 122.232 121.223 -0.044 0.000 2.083 330 L HA -0.071 4.287 4.340 0.031 0.000 0.209 330 L C 2.524 179.399 176.870 0.008 0.000 1.083 330 L CA 2.035 56.860 54.840 -0.025 0.000 0.752 330 L CB -1.024 41.029 42.059 -0.010 0.000 0.899 330 L HN 0.256 nan 8.230 nan 0.000 0.433 331 A N -1.629 121.232 122.820 0.068 0.000 1.978 331 A HA -0.205 4.134 4.320 0.031 0.000 0.220 331 A C 2.375 180.021 177.584 0.103 0.000 1.170 331 A CA 1.868 53.960 52.037 0.091 0.000 0.636 331 A CB -0.889 18.188 19.000 0.128 0.000 0.810 331 A HN 0.526 nan 8.150 nan 0.000 0.448 332 S N -0.554 115.209 115.700 0.103 0.000 2.419 332 S HA -0.097 4.392 4.470 0.031 0.000 0.235 332 S C 1.282 175.936 174.600 0.091 0.000 1.019 332 S CA 1.281 59.541 58.200 0.101 0.000 0.982 332 S CB -0.193 63.060 63.200 0.089 0.000 0.789 332 S HN 0.383 nan 8.310 nan 0.000 0.490 333 L N -0.063 121.205 121.223 0.075 0.000 2.607 333 L HA 0.399 4.757 4.340 0.031 0.000 0.228 333 L C 0.357 177.310 176.870 0.138 0.000 1.123 333 L CA 0.691 55.587 54.840 0.093 0.000 0.890 333 L CB -0.763 41.329 42.059 0.056 0.000 1.103 333 L HN 0.274 nan 8.230 nan 0.000 0.468 334 M N 0.004 119.681 119.600 0.128 0.000 2.508 334 M HA 0.339 4.837 4.480 0.031 0.000 0.327 334 M C -0.172 176.271 176.300 0.239 0.000 1.160 334 M CA -0.483 54.935 55.300 0.197 0.000 0.980 334 M CB 1.918 34.579 32.600 0.100 0.000 1.693 334 M HN 0.096 nan 8.290 nan 0.000 0.452 335 N N 0.318 119.213 118.700 0.325 0.000 2.966 335 N HA 0.381 5.140 4.740 0.031 0.000 0.314 335 N C -0.032 175.631 175.510 0.254 0.000 1.397 335 N CA -0.914 52.283 53.050 0.244 0.000 0.776 335 N CB 0.552 39.162 38.487 0.204 0.000 1.576 335 N HN 0.426 nan 8.380 nan 0.000 0.592 336 K N -1.106 119.387 120.400 0.155 0.000 2.173 336 K HA -0.120 4.219 4.320 0.031 0.000 0.207 336 K C 0.079 176.693 176.600 0.024 0.000 1.046 336 K CA 1.873 58.214 56.287 0.091 0.000 0.929 336 K CB -0.182 32.348 32.500 0.051 0.000 0.720 336 K HN 0.532 nan 8.250 nan 0.000 0.453 337 D N -1.507 118.953 120.400 0.099 0.000 2.389 337 D HA 0.199 4.858 4.640 0.031 0.000 0.206 337 D C 0.568 176.895 176.300 0.045 0.000 1.055 337 D CA 0.857 54.899 54.000 0.070 0.000 0.856 337 D CB 1.196 42.095 40.800 0.165 0.000 0.957 337 D HN 0.342 nan 8.370 nan 0.000 0.509 338 G N -0.568 108.318 108.800 0.143 0.000 2.341 338 G HA2 0.394 4.372 3.960 0.031 0.000 0.299 338 G HA3 0.394 4.372 3.960 0.031 0.000 0.299 338 G C -2.061 172.859 174.900 0.033 0.000 1.274 338 G CA -0.273 44.707 45.100 -0.201 0.000 0.853 338 G HN 0.035 nan 8.290 nan 0.000 0.493 339 V N 0.012 119.685 119.914 -0.402 0.000 2.888 339 V HA 0.683 4.822 4.120 0.031 0.000 0.309 339 V C -0.581 175.475 176.094 -0.063 0.000 1.114 339 V CA -0.877 61.401 62.300 -0.036 0.000 0.940 339 V CB 1.717 33.531 31.823 -0.014 0.000 1.021 339 V HN 0.809 nan 8.190 nan 0.000 0.426 340 L N 6.595 127.931 121.223 0.187 0.000 2.426 340 L HA 0.500 4.858 4.340 0.031 0.000 0.271 340 L C 0.093 177.040 176.870 0.129 0.000 1.169 340 L CA 0.110 55.093 54.840 0.237 0.000 0.836 340 L CB 0.971 43.165 42.059 0.225 0.000 1.112 340 L HN 0.698 nan 8.230 nan 0.000 0.465 341 I N -0.772 119.881 120.570 0.139 0.000 3.145 341 I HA 0.507 4.696 4.170 0.031 0.000 0.313 341 I C 0.324 176.506 176.117 0.107 0.000 1.122 341 I CA -0.927 60.437 61.300 0.107 0.000 0.987 341 I CB 1.968 40.029 38.000 0.101 0.000 1.236 341 I HN 0.582 nan 8.210 nan 0.000 0.453 342 S N 2.223 117.975 115.700 0.086 0.000 3.697 342 S HA -0.194 4.294 4.470 0.031 0.000 0.388 342 S C 0.543 175.188 174.600 0.075 0.000 0.941 342 S CA 1.340 59.583 58.200 0.070 0.000 1.247 342 S CB -1.568 61.667 63.200 0.059 0.000 0.904 342 S HN 1.071 nan 8.310 nan 0.000 0.518 343 E N -1.422 118.825 120.200 0.078 0.000 2.883 343 E HA -0.296 4.072 4.350 0.031 0.000 0.271 343 E C 1.055 177.702 176.600 0.078 0.000 1.049 343 E CA 1.011 57.455 56.400 0.073 0.000 0.817 343 E CB -1.936 27.801 29.700 0.063 0.000 1.407 343 E HN 1.977 nan 8.360 nan 0.000 0.434 344 G N -0.251 108.607 108.800 0.096 0.000 2.194 344 G HA2 -0.364 3.614 3.960 0.031 0.000 0.236 344 G HA3 -0.364 3.614 3.960 0.031 0.000 0.236 344 G C 0.678 175.651 174.900 0.122 0.000 0.987 344 G CA 0.452 45.618 45.100 0.111 0.000 0.635 344 G HN 0.356 nan 8.290 nan 0.000 0.520 345 Q N 0.131 119.998 119.800 0.113 0.000 2.432 345 Q HA 0.394 4.752 4.340 0.031 0.000 0.205 345 Q C 1.464 177.566 176.000 0.169 0.000 0.945 345 Q CA 0.816 56.690 55.803 0.118 0.000 0.924 345 Q CB 0.463 29.253 28.738 0.086 0.000 1.016 345 Q HN 0.684 nan 8.270 nan 0.000 0.503 346 G N -0.272 108.644 108.800 0.193 0.000 2.730 346 G HA2 0.574 4.552 3.960 0.031 0.000 0.289 346 G HA3 0.574 4.552 3.960 0.031 0.000 0.289 346 G C -1.953 173.143 174.900 0.327 0.000 1.341 346 G CA -0.578 44.681 45.100 0.266 0.000 0.932 346 G HN 0.096 nan 8.290 nan 0.000 0.481 347 F N 0.749 120.796 119.950 0.163 0.000 2.730 347 F HA 0.620 5.165 4.527 0.031 0.000 0.335 347 F C -0.514 175.390 175.800 0.173 0.000 1.212 347 F CA -0.993 57.095 58.000 0.147 0.000 1.016 347 F CB 2.031 41.095 39.000 0.106 0.000 1.290 347 F HN 0.457 nan 8.300 nan 0.000 0.495 348 M N 6.747 126.206 119.600 -0.234 0.000 2.180 348 M HA 0.377 4.875 4.480 0.031 0.000 0.350 348 M C -0.282 175.871 176.300 -0.244 0.000 1.125 348 M CA -0.440 54.818 55.300 -0.070 0.000 1.031 348 M CB 1.329 33.999 32.600 0.117 0.000 1.623 348 M HN 0.765 nan 8.290 nan 0.000 0.451 349 T N 1.338 115.871 114.554 -0.035 0.000 2.918 349 T HA 0.198 4.567 4.350 0.031 0.000 0.302 349 T C 0.955 175.637 174.700 -0.029 0.000 1.045 349 T CA -0.427 61.651 62.100 -0.036 0.000 1.114 349 T CB 1.093 70.051 68.868 0.150 0.000 0.965 349 T HN 0.962 nan 8.240 nan 0.000 0.540 350 R N 0.885 121.234 120.500 -0.252 0.000 2.091 350 R HA -0.133 4.226 4.340 0.031 0.000 0.238 350 R C 2.123 178.312 176.300 -0.185 0.000 1.136 350 R CA 1.536 57.314 56.100 -0.536 0.000 0.959 350 R CB -0.185 29.559 30.300 -0.927 0.000 0.856 350 R HN 0.751 nan 8.270 nan 0.000 0.437 351 E N 0.046 120.210 120.200 -0.059 0.000 2.072 351 E HA -0.193 4.176 4.350 0.031 0.000 0.191 351 E C 1.685 178.363 176.600 0.129 0.000 0.985 351 E CA 0.890 57.308 56.400 0.031 0.000 0.801 351 E CB -0.407 29.331 29.700 0.062 0.000 0.750 351 E HN 0.291 nan 8.360 nan 0.000 0.452 352 F N 1.596 121.563 119.950 0.029 0.000 2.091 352 F HA -0.196 4.349 4.527 0.030 0.000 0.299 352 F C 2.139 177.977 175.800 0.064 0.000 1.103 352 F CA 1.237 59.267 58.000 0.050 0.000 1.228 352 F CB -0.533 38.501 39.000 0.056 0.000 0.984 352 F HN -0.056 nan 8.300 nan 0.000 0.477 353 L N -0.320 120.880 121.223 -0.038 0.000 2.275 353 L HA -0.174 4.184 4.340 0.031 0.000 0.215 353 L C 2.266 179.133 176.870 -0.005 0.000 1.119 353 L CA 1.163 55.964 54.840 -0.066 0.000 0.790 353 L CB -0.517 41.622 42.059 0.133 0.000 0.919 353 L HN 0.062 nan 8.230 nan 0.000 0.443 354 K N -0.600 119.803 120.400 0.005 0.000 2.365 354 K HA -0.024 4.315 4.320 0.031 0.000 0.197 354 K C 1.971 178.582 176.600 0.017 0.000 1.042 354 K CA 1.027 57.331 56.287 0.027 0.000 0.987 354 K CB 0.157 32.667 32.500 0.017 0.000 0.779 354 K HN 0.268 nan 8.250 nan 0.000 0.484 355 S N 0.195 115.886 115.700 -0.014 0.000 2.575 355 S HA 0.154 4.643 4.470 0.031 0.000 0.215 355 S C 0.638 175.219 174.600 -0.032 0.000 0.966 355 S CA -0.454 57.747 58.200 0.001 0.000 0.911 355 S CB -0.159 63.072 63.200 0.051 0.000 0.780 355 S HN 0.040 nan 8.310 nan 0.000 0.514 356 L N 2.242 123.425 121.223 -0.066 0.000 2.464 356 L HA 0.323 4.681 4.340 0.031 0.000 0.264 356 L C 1.122 178.019 176.870 0.045 0.000 1.199 356 L CA -0.730 54.074 54.840 -0.059 0.000 0.818 356 L CB 0.377 42.400 42.059 -0.061 0.000 1.102 356 L HN 0.250 nan 8.230 nan 0.000 0.473 357 R N 1.621 122.156 120.500 0.057 0.000 2.919 357 R HA 0.195 4.553 4.340 0.031 0.000 0.284 357 R C 0.146 176.546 176.300 0.166 0.000 1.104 357 R CA -0.577 55.578 56.100 0.093 0.000 1.207 357 R CB 0.045 30.390 30.300 0.074 0.000 1.162 357 R HN 0.519 nan 8.270 nan 0.000 0.561 358 K N -0.980 119.479 120.400 0.099 0.000 1.970 358 K HA -0.186 4.152 4.320 0.031 0.000 0.407 358 K C -2.193 174.370 176.600 -0.062 0.000 1.724 358 K CA 0.881 57.194 56.287 0.043 0.000 0.807 358 K CB -1.401 31.185 32.500 0.144 0.000 1.153 358 K HN 0.566 nan 8.250 nan 0.000 0.789 359 P HA 0.123 nan 4.420 nan 0.000 0.218 359 P C -0.418 176.541 177.300 -0.568 0.000 1.793 359 P CA 0.715 63.592 63.100 -0.371 0.000 0.941 359 P CB -0.578 30.870 31.700 -0.421 0.000 1.919 360 F N -0.972 118.950 119.950 -0.048 0.000 2.834 360 F HA 0.264 4.809 4.527 0.031 0.000 0.332 360 F C 2.399 178.267 175.800 0.112 0.000 1.056 360 F CA -0.013 57.987 58.000 0.001 0.000 1.178 360 F CB -0.112 38.850 39.000 -0.063 0.000 1.037 360 F HN 0.073 nan 8.300 nan 0.000 0.580 361 G N -0.802 108.124 108.800 0.209 0.000 2.448 361 G HA2 -0.214 3.765 3.960 0.031 0.000 0.219 361 G HA3 -0.214 3.765 3.960 0.031 0.000 0.219 361 G C 1.157 176.150 174.900 0.155 0.000 1.127 361 G CA 1.044 46.234 45.100 0.149 0.000 0.766 361 G HN 0.231 nan 8.290 nan 0.000 0.552 362 D N -1.022 119.470 120.400 0.153 0.000 2.424 362 D HA 0.095 4.753 4.640 0.031 0.000 0.220 362 D C 1.271 177.690 176.300 0.199 0.000 1.150 362 D CA -0.647 53.432 54.000 0.132 0.000 0.831 362 D CB 0.214 41.057 40.800 0.072 0.000 0.981 362 D HN 0.195 nan 8.370 nan 0.000 0.500 363 F N 1.118 121.146 119.950 0.131 0.000 2.098 363 F HA -0.061 4.484 4.527 0.031 0.000 0.294 363 F C 1.733 177.647 175.800 0.190 0.000 1.107 363 F CA 1.238 59.355 58.000 0.195 0.000 1.234 363 F CB -0.046 39.150 39.000 0.325 0.000 1.002 363 F HN -0.104 nan 8.300 nan 0.000 0.472 364 M N -0.136 119.326 119.600 -0.231 0.000 2.510 364 M HA 0.015 4.513 4.480 0.031 0.000 0.256 364 M C 1.897 178.180 176.300 -0.029 0.000 1.132 364 M CA 0.542 55.626 55.300 -0.360 0.000 1.105 364 M CB -0.832 31.652 32.600 -0.193 0.000 1.375 364 M HN 0.114 nan 8.290 nan 0.000 0.477 365 E N 0.976 121.250 120.200 0.124 0.000 2.070 365 E HA -0.167 4.202 4.350 0.031 0.000 0.197 365 E C -0.722 175.956 176.600 0.129 0.000 1.004 365 E CA 1.685 58.203 56.400 0.197 0.000 0.805 365 E CB -1.530 28.241 29.700 0.118 0.000 0.744 365 E HN 0.273 nan 8.360 nan 0.000 0.451 366 P HA -0.110 nan 4.420 nan 0.000 0.218 366 P C 1.000 178.278 177.300 -0.035 0.000 1.149 366 P CA 1.528 64.623 63.100 -0.009 0.000 0.817 366 P CB 0.081 31.744 31.700 -0.061 0.000 0.785 367 K N -1.017 119.300 120.400 -0.138 0.000 2.025 367 K HA -0.050 4.288 4.320 0.031 0.000 0.207 367 K C 1.814 178.394 176.600 -0.032 0.000 1.049 367 K CA 1.398 57.581 56.287 -0.173 0.000 0.933 367 K CB -1.331 30.954 32.500 -0.360 0.000 0.714 367 K HN 0.127 nan 8.250 nan 0.000 0.438 368 F N 1.572 121.523 119.950 0.001 0.000 2.202 368 F HA -0.200 4.344 4.527 0.028 0.000 0.301 368 F C 2.082 177.906 175.800 0.040 0.000 1.082 368 F CA 1.258 59.271 58.000 0.023 0.000 1.313 368 F CB -0.038 38.965 39.000 0.005 0.000 1.024 368 F HN 0.162 nan 8.300 nan 0.000 0.495 369 E N -0.602 119.737 120.200 0.231 0.000 2.107 369 E HA -0.199 4.169 4.350 0.031 0.000 0.191 369 E C 1.970 178.664 176.600 0.157 0.000 0.982 369 E CA 1.028 57.523 56.400 0.158 0.000 0.809 369 E CB -0.316 29.456 29.700 0.121 0.000 0.756 369 E HN 0.412 nan 8.360 nan 0.000 0.459 370 F N 1.800 121.764 119.950 0.024 0.000 2.102 370 F HA -0.139 4.406 4.527 0.030 0.000 0.298 370 F C 2.213 178.058 175.800 0.076 0.000 1.105 370 F CA 1.460 59.473 58.000 0.022 0.000 1.239 370 F CB -0.448 38.520 39.000 -0.053 0.000 0.991 370 F HN -0.072 nan 8.300 nan 0.000 0.474 371 A N 0.052 122.860 122.820 -0.019 0.000 1.908 371 A HA -0.163 4.175 4.320 0.031 0.000 0.218 371 A C 2.313 179.860 177.584 -0.061 0.000 1.181 371 A CA 2.141 54.128 52.037 -0.084 0.000 0.627 371 A CB -1.468 17.567 19.000 0.058 0.000 0.818 371 A HN 0.314 nan 8.150 nan 0.000 0.445 372 V N -0.128 119.792 119.914 0.010 0.000 2.427 372 V HA -0.241 3.898 4.120 0.031 0.000 0.248 372 V C 2.456 178.527 176.094 -0.038 0.000 1.051 372 V CA 2.294 64.605 62.300 0.017 0.000 1.048 372 V CB -0.561 31.293 31.823 0.053 0.000 0.666 372 V HN 0.532 nan 8.190 nan 0.000 0.456 373 K N -1.127 119.230 120.400 -0.072 0.000 2.116 373 K HA -0.083 4.256 4.320 0.031 0.000 0.203 373 K C 2.085 178.604 176.600 -0.135 0.000 1.052 373 K CA 1.336 57.574 56.287 -0.081 0.000 0.952 373 K CB -0.201 32.275 32.500 -0.041 0.000 0.729 373 K HN 0.425 nan 8.250 nan 0.000 0.446 374 F N 2.549 122.227 119.950 -0.453 0.000 2.163 374 F HA -0.085 4.458 4.527 0.028 0.000 0.297 374 F C 1.655 177.282 175.800 -0.289 0.000 1.094 374 F CA 1.149 58.858 58.000 -0.486 0.000 1.290 374 F CB -0.069 38.375 39.000 -0.927 0.000 1.017 374 F HN -0.004 nan 8.300 nan 0.000 0.483 375 N N 0.669 119.304 118.700 -0.109 0.000 2.443 375 N HA -0.096 4.663 4.740 0.031 0.000 0.184 375 N C 1.802 177.219 175.510 -0.156 0.000 1.037 375 N CA 0.999 53.984 53.050 -0.107 0.000 0.896 375 N CB -0.518 37.963 38.487 -0.009 0.000 0.959 375 N HN 0.391 nan 8.380 nan 0.000 0.442 376 A N -0.011 122.710 122.820 -0.164 0.000 2.066 376 A HA -0.011 4.327 4.320 0.031 0.000 0.218 376 A C 1.851 179.321 177.584 -0.190 0.000 1.157 376 A CA 0.576 52.529 52.037 -0.139 0.000 0.670 376 A CB -0.220 18.715 19.000 -0.107 0.000 0.804 376 A HN 0.096 nan 8.150 nan 0.000 0.453 377 L N -0.214 120.823 121.223 -0.310 0.000 2.376 377 L HA -0.033 4.325 4.340 0.031 0.000 0.219 377 L C 0.681 177.358 176.870 -0.321 0.000 1.133 377 L CA 1.166 55.787 54.840 -0.366 0.000 0.816 377 L CB -0.913 40.799 42.059 -0.579 0.000 0.933 377 L HN 0.541 nan 8.230 nan 0.000 0.449 378 E N -0.397 119.653 120.200 -0.250 0.000 2.476 378 E HA -0.244 4.124 4.350 0.031 0.000 0.251 378 E C 0.003 176.538 176.600 -0.107 0.000 1.130 378 E CA 0.129 56.452 56.400 -0.130 0.000 0.736 378 E CB -2.133 27.542 29.700 -0.042 0.000 1.298 378 E HN 0.399 nan 8.360 nan 0.000 0.400 379 L N 1.069 122.146 121.223 -0.242 0.000 2.473 379 L HA 0.126 4.484 4.340 0.031 0.000 0.268 379 L C 1.057 177.899 176.870 -0.046 0.000 1.215 379 L CA 0.387 55.120 54.840 -0.178 0.000 0.823 379 L CB 0.133 42.019 42.059 -0.287 0.000 1.099 379 L HN 0.118 nan 8.230 nan 0.000 0.483 380 D N -1.572 118.822 120.400 -0.011 0.000 2.553 380 D HA 0.165 4.824 4.640 0.031 0.000 0.249 380 D C 0.211 176.435 176.300 -0.127 0.000 1.062 380 D CA -0.670 53.308 54.000 -0.038 0.000 1.085 380 D CB 0.646 41.422 40.800 -0.040 0.000 1.350 380 D HN 0.335 nan 8.370 nan 0.000 0.575 381 D N -0.483 119.830 120.400 -0.146 0.000 2.149 381 D HA -0.180 4.478 4.640 0.031 0.000 0.198 381 D C 1.897 177.748 176.300 -0.748 0.000 0.990 381 D CA 2.044 55.839 54.000 -0.341 0.000 0.839 381 D CB -0.219 40.587 40.800 0.009 0.000 0.948 381 D HN 0.489 nan 8.370 nan 0.000 0.460 382 S N 0.647 115.801 115.700 -0.910 0.000 2.423 382 S HA -0.128 4.360 4.470 0.031 0.000 0.231 382 S C 1.441 175.770 174.600 -0.451 0.000 1.014 382 S CA 0.836 58.381 58.200 -1.091 0.000 0.965 382 S CB 0.041 62.650 63.200 -0.985 0.000 0.785 382 S HN 0.078 nan 8.310 nan 0.000 0.495 383 D N 1.678 121.913 120.400 -0.276 0.000 2.110 383 D HA 0.051 4.710 4.640 0.031 0.000 0.202 383 D C 1.926 178.197 176.300 -0.049 0.000 0.975 383 D CA 0.552 54.488 54.000 -0.107 0.000 0.839 383 D CB -0.452 40.313 40.800 -0.058 0.000 0.996 383 D HN 0.245 nan 8.370 nan 0.000 0.464 384 L N 1.450 122.620 121.223 -0.089 0.000 2.079 384 L HA -0.114 4.245 4.340 0.031 0.000 0.210 384 L C 2.437 179.330 176.870 0.039 0.000 1.081 384 L CA 1.064 55.939 54.840 0.059 0.000 0.752 384 L CB -1.394 40.693 42.059 0.047 0.000 0.896 384 L HN -0.052 nan 8.230 nan 0.000 0.433 385 A N -0.705 121.975 122.820 -0.233 0.000 1.933 385 A HA -0.159 4.179 4.320 0.031 0.000 0.218 385 A C 2.288 179.993 177.584 0.202 0.000 1.175 385 A CA 1.668 53.660 52.037 -0.075 0.000 0.628 385 A CB -0.484 18.423 19.000 -0.154 0.000 0.814 385 A HN 0.426 nan 8.150 nan 0.000 0.444 386 I N -2.423 118.242 120.570 0.159 0.000 2.400 386 I HA -0.083 4.105 4.170 0.031 0.000 0.248 386 I C 2.273 178.546 176.117 0.260 0.000 1.109 386 I CA 0.768 62.195 61.300 0.211 0.000 1.425 386 I CB -0.381 37.718 38.000 0.164 0.000 1.094 386 I HN 0.343 nan 8.210 nan 0.000 0.425 387 F N 2.963 122.984 119.950 0.118 0.000 2.065 387 F HA -0.261 4.284 4.527 0.029 0.000 0.298 387 F C 2.361 178.244 175.800 0.140 0.000 1.112 387 F CA 2.002 60.086 58.000 0.140 0.000 1.212 387 F CB -0.444 38.648 39.000 0.154 0.000 0.975 387 F HN 0.050 nan 8.300 nan 0.000 0.476 388 I N -1.301 119.284 120.570 0.025 0.000 2.394 388 I HA -0.047 4.142 4.170 0.031 0.000 0.251 388 I C 2.329 178.455 176.117 0.015 0.000 1.136 388 I CA 1.306 62.545 61.300 -0.101 0.000 1.425 388 I CB -1.414 36.568 38.000 -0.029 0.000 1.079 388 I HN 0.113 nan 8.210 nan 0.000 0.425 389 A N 1.899 124.829 122.820 0.183 0.000 1.865 389 A HA -0.121 4.218 4.320 0.031 0.000 0.217 389 A C 2.453 180.083 177.584 0.077 0.000 1.191 389 A CA 2.306 54.459 52.037 0.194 0.000 0.623 389 A CB -1.229 17.915 19.000 0.240 0.000 0.826 389 A HN 0.329 nan 8.150 nan 0.000 0.444 390 V N 0.316 120.262 119.914 0.052 0.000 2.324 390 V HA -0.328 3.810 4.120 0.031 0.000 0.250 390 V C 2.430 178.494 176.094 -0.051 0.000 1.060 390 V CA 2.261 64.578 62.300 0.027 0.000 1.042 390 V CB -0.715 31.150 31.823 0.070 0.000 0.650 390 V HN 0.589 nan 8.190 nan 0.000 0.450 391 I N -0.769 119.688 120.570 -0.189 0.000 2.286 391 I HA -0.239 3.950 4.170 0.031 0.000 0.248 391 I C 2.275 178.361 176.117 -0.051 0.000 1.115 391 I CA 1.270 62.460 61.300 -0.183 0.000 1.392 391 I CB -0.272 37.541 38.000 -0.311 0.000 1.065 391 I HN 0.253 nan 8.210 nan 0.000 0.418 392 I N 0.251 120.811 120.570 -0.017 0.000 2.233 392 I HA -0.143 4.046 4.170 0.031 0.000 0.243 392 I C 1.350 177.523 176.117 0.094 0.000 1.093 392 I CA 1.062 62.383 61.300 0.034 0.000 1.380 392 I CB -0.539 37.457 38.000 -0.006 0.000 1.067 392 I HN 0.118 nan 8.210 nan 0.000 0.413 393 L N 2.433 123.712 121.223 0.092 0.000 2.480 393 L HA 0.139 4.498 4.340 0.031 0.000 0.243 393 L C -0.003 176.915 176.870 0.081 0.000 1.315 393 L CA 0.433 55.344 54.840 0.119 0.000 1.231 393 L CB -1.020 41.112 42.059 0.122 0.000 1.444 393 L HN 0.073 nan 8.230 nan 0.000 0.409 394 S N 0.055 115.798 115.700 0.071 0.000 2.437 394 S HA 0.439 4.927 4.470 0.031 0.000 0.305 394 S C 1.177 175.796 174.600 0.031 0.000 1.109 394 S CA -0.494 57.733 58.200 0.046 0.000 1.099 394 S CB 1.909 65.131 63.200 0.037 0.000 1.004 394 S HN 0.603 nan 8.310 nan 0.000 0.475 395 G N 0.844 109.658 108.800 0.024 0.000 3.088 395 G HA2 0.051 4.030 3.960 0.031 0.000 0.212 395 G HA3 0.051 4.030 3.960 0.031 0.000 0.212 395 G C 0.037 174.933 174.900 -0.008 0.000 1.173 395 G CA -0.086 45.021 45.100 0.011 0.000 0.779 395 G HN 0.560 nan 8.290 nan 0.000 0.540 396 D N -0.070 120.321 120.400 -0.015 0.000 2.395 396 D HA 0.126 4.785 4.640 0.031 0.000 0.213 396 D C 0.823 177.072 176.300 -0.085 0.000 1.110 396 D CA -0.252 53.729 54.000 -0.033 0.000 0.835 396 D CB 0.417 41.209 40.800 -0.013 0.000 0.965 396 D HN -0.051 nan 8.370 nan 0.000 0.505 397 R N 1.551 121.980 120.500 -0.119 0.000 2.537 397 R HA 0.200 4.558 4.340 0.031 0.000 0.280 397 R C -2.359 173.728 176.300 -0.355 0.000 1.058 397 R CA -1.769 54.149 56.100 -0.302 0.000 1.057 397 R CB -0.697 29.480 30.300 -0.205 0.000 0.973 397 R HN -0.018 nan 8.270 nan 0.000 0.438 398 P HA 0.042 nan 4.420 nan 0.000 0.263 398 P C 0.457 177.663 177.300 -0.158 0.000 1.195 398 P CA 0.682 63.590 63.100 -0.320 0.000 0.762 398 P CB 0.498 32.005 31.700 -0.321 0.000 0.799 399 G N 2.273 111.034 108.800 -0.065 0.000 2.132 399 G HA2 -0.220 3.758 3.960 0.031 0.000 0.228 399 G HA3 -0.220 3.758 3.960 0.031 0.000 0.228 399 G C -0.143 174.752 174.900 -0.007 0.000 1.000 399 G CA -0.572 44.521 45.100 -0.012 0.000 0.693 399 G HN 0.432 nan 8.290 nan 0.000 0.515 400 L N -0.042 121.166 121.223 -0.025 0.000 2.397 400 L HA 0.422 4.780 4.340 0.031 0.000 0.271 400 L C 2.026 178.888 176.870 -0.013 0.000 1.148 400 L CA -0.781 54.050 54.840 -0.015 0.000 0.825 400 L CB 0.809 42.855 42.059 -0.021 0.000 1.117 400 L HN 0.086 nan 8.230 nan 0.000 0.456 401 L N 1.504 122.719 121.223 -0.013 0.000 2.121 401 L HA 0.062 4.420 4.340 0.031 0.000 0.200 401 L C 0.466 177.328 176.870 -0.014 0.000 1.077 401 L CA 0.738 55.571 54.840 -0.013 0.000 0.766 401 L CB -0.114 41.936 42.059 -0.015 0.000 0.931 401 L HN 0.637 nan 8.230 nan 0.000 0.452 402 N N 0.298 118.987 118.700 -0.019 0.000 2.936 402 N HA 0.155 4.913 4.740 0.031 0.000 0.243 402 N C 0.804 176.305 175.510 -0.014 0.000 1.149 402 N CA -0.032 53.008 53.050 -0.017 0.000 0.914 402 N CB 1.913 40.386 38.487 -0.023 0.000 1.179 402 N HN -0.099 nan 8.380 nan 0.000 0.502 403 V N 1.231 121.140 119.914 -0.009 0.000 2.407 403 V HA -0.251 3.887 4.120 0.031 0.000 0.248 403 V C 2.453 178.548 176.094 0.002 0.000 1.055 403 V CA 1.550 63.848 62.300 -0.003 0.000 1.049 403 V CB -0.224 31.597 31.823 -0.003 0.000 0.662 403 V HN 0.432 nan 8.190 nan 0.000 0.455 404 K N 1.305 121.705 120.400 0.001 0.000 2.020 404 K HA -0.167 4.172 4.320 0.031 0.000 0.212 404 K C -0.241 176.363 176.600 0.006 0.000 1.050 404 K CA 2.242 58.532 56.287 0.004 0.000 0.929 404 K CB -1.694 30.807 32.500 0.002 0.000 0.714 404 K HN 0.365 nan 8.250 nan 0.000 0.443 405 P HA -0.071 nan 4.420 nan 0.000 0.220 405 P C 1.114 178.421 177.300 0.011 0.000 1.148 405 P CA 1.242 64.342 63.100 0.001 0.000 0.803 405 P CB 0.018 31.709 31.700 -0.014 0.000 0.782 406 I N -0.476 120.101 120.570 0.013 0.000 2.286 406 I HA -0.162 4.026 4.170 0.031 0.000 0.245 406 I C 2.123 178.265 176.117 0.042 0.000 1.104 406 I CA 1.338 62.657 61.300 0.032 0.000 1.397 406 I CB -0.546 37.471 38.000 0.028 0.000 1.072 406 I HN -0.036 nan 8.210 nan 0.000 0.417 407 E N 0.691 120.910 120.200 0.032 0.000 2.208 407 E HA -0.187 4.181 4.350 0.031 0.000 0.193 407 E C 1.481 178.105 176.600 0.040 0.000 0.988 407 E CA 0.805 57.227 56.400 0.037 0.000 0.828 407 E CB 0.008 29.725 29.700 0.028 0.000 0.763 407 E HN 0.451 nan 8.360 nan 0.000 0.478 408 D N 0.723 121.143 120.400 0.034 0.000 2.117 408 D HA -0.101 4.558 4.640 0.031 0.000 0.198 408 D C 2.013 178.338 176.300 0.043 0.000 0.982 408 D CA 0.839 54.859 54.000 0.033 0.000 0.828 408 D CB 0.001 40.815 40.800 0.024 0.000 0.967 408 D HN 0.205 nan 8.370 nan 0.000 0.464 409 I N 0.798 121.397 120.570 0.049 0.000 2.202 409 I HA -0.245 3.943 4.170 0.031 0.000 0.242 409 I C 2.669 178.830 176.117 0.074 0.000 1.091 409 I CA 0.923 62.260 61.300 0.062 0.000 1.368 409 I CB -0.251 37.795 38.000 0.077 0.000 1.058 409 I HN -0.040 nan 8.210 nan 0.000 0.410 410 Q N 0.924 120.770 119.800 0.076 0.000 2.124 410 Q HA -0.275 4.083 4.340 0.031 0.000 0.202 410 Q C 1.688 177.743 176.000 0.091 0.000 0.977 410 Q CA 2.023 57.878 55.803 0.086 0.000 0.850 410 Q CB -0.021 28.764 28.738 0.078 0.000 0.901 410 Q HN 0.448 nan 8.270 nan 0.000 0.429 411 D N -0.083 120.363 120.400 0.076 0.000 2.116 411 D HA -0.189 4.469 4.640 0.031 0.000 0.193 411 D C 1.744 178.089 176.300 0.076 0.000 0.998 411 D CA 1.364 55.410 54.000 0.076 0.000 0.836 411 D CB -0.009 40.825 40.800 0.057 0.000 0.951 411 D HN 0.272 nan 8.370 nan 0.000 0.449 412 N N -0.356 118.384 118.700 0.066 0.000 2.084 412 N HA -0.106 4.652 4.740 0.031 0.000 0.190 412 N C 1.938 177.493 175.510 0.074 0.000 1.030 412 N CA 0.666 53.752 53.050 0.060 0.000 0.849 412 N CB -0.062 38.457 38.487 0.053 0.000 1.012 412 N HN 0.237 nan 8.380 nan 0.000 0.423 413 L N 0.906 122.185 121.223 0.094 0.000 2.141 413 L HA -0.111 4.248 4.340 0.031 0.000 0.209 413 L C 2.254 179.208 176.870 0.140 0.000 1.094 413 L CA 0.612 55.521 54.840 0.115 0.000 0.763 413 L CB -0.235 41.899 42.059 0.125 0.000 0.908 413 L HN 0.149 nan 8.230 nan 0.000 0.437 414 L N -1.058 120.258 121.223 0.156 0.000 2.109 414 L HA -0.169 4.189 4.340 0.031 0.000 0.207 414 L C 2.652 179.595 176.870 0.122 0.000 1.086 414 L CA 1.033 56.016 54.840 0.238 0.000 0.760 414 L CB -0.374 41.851 42.059 0.276 0.000 0.910 414 L HN 0.280 nan 8.230 nan 0.000 0.437 415 Q N -0.189 119.643 119.800 0.053 0.000 2.084 415 Q HA -0.188 4.170 4.340 0.031 0.000 0.202 415 Q C 2.454 178.415 176.000 -0.064 0.000 0.978 415 Q CA 1.571 57.353 55.803 -0.035 0.000 0.844 415 Q CB -0.303 28.433 28.738 -0.004 0.000 0.898 415 Q HN 0.557 nan 8.270 nan 0.000 0.426 416 A N 0.983 123.803 122.820 -0.000 0.000 1.877 416 A HA -0.184 4.155 4.320 0.031 0.000 0.216 416 A C 2.064 179.642 177.584 -0.010 0.000 1.186 416 A CA 1.238 53.280 52.037 0.008 0.000 0.620 416 A CB -0.636 18.396 19.000 0.053 0.000 0.822 416 A HN 0.339 nan 8.150 nan 0.000 0.443 417 L N 0.156 121.394 121.223 0.025 0.000 2.046 417 L HA -0.146 4.212 4.340 0.031 0.000 0.208 417 L C 2.294 179.081 176.870 -0.139 0.000 1.077 417 L CA 2.732 57.603 54.840 0.052 0.000 0.747 417 L CB -0.746 41.466 42.059 0.254 0.000 0.896 417 L HN 0.628 nan 8.230 nan 0.000 0.432 418 E N -0.776 119.136 120.200 -0.479 0.000 2.038 418 E HA -0.296 4.073 4.350 0.031 0.000 0.195 418 E C 2.209 178.588 176.600 -0.369 0.000 1.000 418 E CA 1.841 57.709 56.400 -0.886 0.000 0.803 418 E CB -0.355 28.684 29.700 -1.102 0.000 0.750 418 E HN 0.412 nan 8.360 nan 0.000 0.448 419 L N 1.316 122.403 121.223 -0.227 0.000 1.989 419 L HA -0.239 4.120 4.340 0.031 0.000 0.211 419 L C 2.572 179.396 176.870 -0.077 0.000 1.071 419 L CA 2.443 57.211 54.840 -0.120 0.000 0.749 419 L CB -0.975 41.038 42.059 -0.076 0.000 0.890 419 L HN 0.257 nan 8.230 nan 0.000 0.431 420 Q N -0.407 119.358 119.800 -0.059 0.000 2.077 420 Q HA -0.222 4.137 4.340 0.031 0.000 0.206 420 Q C 2.097 178.098 176.000 0.002 0.000 0.989 420 Q CA 2.366 58.155 55.803 -0.023 0.000 0.853 420 Q CB -0.638 28.095 28.738 -0.009 0.000 0.907 420 Q HN 0.626 nan 8.270 nan 0.000 0.418 421 L N -0.062 121.159 121.223 -0.004 0.000 2.141 421 L HA -0.111 4.247 4.340 0.031 0.000 0.209 421 L C 2.607 179.512 176.870 0.058 0.000 1.094 421 L CA 1.454 56.326 54.840 0.054 0.000 0.763 421 L CB -0.453 41.617 42.059 0.017 0.000 0.908 421 L HN 0.303 nan 8.230 nan 0.000 0.437 422 K N 0.665 121.057 120.400 -0.014 0.000 2.025 422 K HA -0.146 4.193 4.320 0.031 0.000 0.207 422 K C 2.141 178.740 176.600 -0.001 0.000 1.049 422 K CA 1.130 57.411 56.287 -0.010 0.000 0.933 422 K CB 0.024 32.496 32.500 -0.046 0.000 0.714 422 K HN 0.212 nan 8.250 nan 0.000 0.438 423 L N 0.758 121.972 121.223 -0.015 0.000 2.056 423 L HA -0.155 4.203 4.340 0.031 0.000 0.207 423 L C 2.482 179.326 176.870 -0.043 0.000 1.078 423 L CA 1.408 56.234 54.840 -0.025 0.000 0.749 423 L CB -0.557 41.486 42.059 -0.026 0.000 0.901 423 L HN 0.432 nan 8.230 nan 0.000 0.433 424 N N -1.192 117.483 118.700 -0.042 0.000 2.376 424 N HA -0.095 4.663 4.740 0.031 0.000 0.177 424 N C 0.346 175.641 175.510 -0.358 0.000 1.024 424 N CA 0.398 53.352 53.050 -0.160 0.000 0.893 424 N CB 0.390 38.803 38.487 -0.123 0.000 0.980 424 N HN 0.405 nan 8.380 nan 0.000 0.439 425 H N -0.225 118.814 119.070 -0.052 0.000 2.336 425 H HA 0.222 4.796 4.556 0.030 0.000 0.230 425 H C -1.979 173.326 175.328 -0.038 0.000 1.426 425 H CA -1.345 54.674 56.048 -0.049 0.000 1.359 425 H CB 1.692 31.419 29.762 -0.058 0.000 1.555 425 H HN 0.273 nan 8.280 nan 0.000 0.512 426 P HA -0.155 nan 4.420 nan 0.000 0.219 426 P C 0.930 178.242 177.300 0.019 0.000 1.146 426 P CA 1.243 64.350 63.100 0.013 0.000 0.808 426 P CB 0.460 32.153 31.700 -0.011 0.000 0.779 427 E N -1.711 118.504 120.200 0.024 0.000 2.476 427 E HA 0.105 4.474 4.350 0.031 0.000 0.199 427 E C 0.579 177.191 176.600 0.021 0.000 1.021 427 E CA 0.019 56.428 56.400 0.016 0.000 0.907 427 E CB -0.577 29.127 29.700 0.007 0.000 0.974 427 E HN -0.059 nan 8.360 nan 0.000 0.489 428 S N 0.998 116.722 115.700 0.040 0.000 2.416 428 S HA 0.264 4.753 4.470 0.031 0.000 0.287 428 S C -0.134 174.468 174.600 0.004 0.000 1.139 428 S CA -0.574 57.635 58.200 0.016 0.000 1.058 428 S CB 0.361 63.565 63.200 0.007 0.000 0.967 428 S HN 0.140 nan 8.310 nan 0.000 0.495 429 S N 4.370 120.068 115.700 -0.003 0.000 2.481 429 S HA 0.144 4.632 4.470 0.031 0.000 0.276 429 S C 0.392 174.993 174.600 0.003 0.000 1.247 429 S CA -0.045 58.157 58.200 0.003 0.000 1.053 429 S CB -0.112 63.088 63.200 0.000 0.000 0.925 429 S HN 0.847 nan 8.310 nan 0.000 0.491 430 Q N 2.024 121.838 119.800 0.023 0.000 2.457 430 Q HA -0.202 4.156 4.340 0.031 0.000 0.283 430 Q C 0.550 176.564 176.000 0.024 0.000 1.234 430 Q CA 0.492 56.321 55.803 0.043 0.000 0.877 430 Q CB -1.828 26.927 28.738 0.028 0.000 1.250 430 Q HN 0.814 nan 8.270 nan 0.000 0.481 431 L N -0.653 120.574 121.223 0.007 0.000 2.079 431 L HA -0.117 4.242 4.340 0.031 0.000 0.210 431 L C 1.785 178.655 176.870 -0.001 0.000 1.081 431 L CA 2.151 56.957 54.840 -0.056 0.000 0.752 431 L CB -0.496 41.484 42.059 -0.132 0.000 0.896 431 L HN 0.410 nan 8.230 nan 0.000 0.433 432 F N 0.435 120.334 119.950 -0.085 0.000 2.095 432 F HA -0.212 4.333 4.527 0.029 0.000 0.298 432 F C 2.330 178.113 175.800 -0.027 0.000 1.104 432 F CA 1.489 59.459 58.000 -0.050 0.000 1.232 432 F CB -0.924 38.068 39.000 -0.015 0.000 0.987 432 F HN 0.154 nan 8.300 nan 0.000 0.475 433 A N 0.094 122.880 122.820 -0.057 0.000 1.908 433 A HA -0.225 4.113 4.320 0.031 0.000 0.218 433 A C 2.292 179.799 177.584 -0.128 0.000 1.181 433 A CA 2.022 53.973 52.037 -0.144 0.000 0.627 433 A CB -0.690 18.288 19.000 -0.038 0.000 0.818 433 A HN 0.478 nan 8.150 nan 0.000 0.445 434 K N -1.076 119.269 120.400 -0.093 0.000 2.155 434 K HA 0.009 4.348 4.320 0.031 0.000 0.203 434 K C 1.903 178.438 176.600 -0.108 0.000 1.052 434 K CA 1.042 57.276 56.287 -0.088 0.000 0.948 434 K CB -0.253 32.190 32.500 -0.095 0.000 0.728 434 K HN 0.400 nan 8.250 nan 0.000 0.448 435 L N 1.384 122.508 121.223 -0.165 0.000 2.027 435 L HA -0.114 4.245 4.340 0.031 0.000 0.206 435 L C 1.782 178.609 176.870 -0.071 0.000 1.074 435 L CA 1.546 56.254 54.840 -0.220 0.000 0.745 435 L CB -0.315 41.528 42.059 -0.359 0.000 0.898 435 L HN 0.105 nan 8.230 nan 0.000 0.433 436 L N -0.892 120.277 121.223 -0.091 0.000 2.131 436 L HA -0.224 4.135 4.340 0.031 0.000 0.210 436 L C 2.615 179.514 176.870 0.047 0.000 1.092 436 L CA 1.226 56.064 54.840 -0.003 0.000 0.759 436 L CB -0.510 41.426 42.059 -0.205 0.000 0.903 436 L HN 0.436 nan 8.230 nan 0.000 0.435 437 Q N -0.417 119.389 119.800 0.010 0.000 2.167 437 Q HA -0.160 4.198 4.340 0.031 0.000 0.202 437 Q C 2.038 178.105 176.000 0.111 0.000 0.970 437 Q CA 0.861 56.689 55.803 0.042 0.000 0.855 437 Q CB 0.102 28.849 28.738 0.014 0.000 0.911 437 Q HN 0.254 nan 8.270 nan 0.000 0.438 438 K N 0.481 120.979 120.400 0.165 0.000 2.280 438 K HA -0.070 4.268 4.320 0.031 0.000 0.202 438 K C 1.741 178.550 176.600 0.348 0.000 1.047 438 K CA 0.972 57.445 56.287 0.309 0.000 0.942 438 K CB -0.163 32.603 32.500 0.443 0.000 0.739 438 K HN 0.372 nan 8.250 nan 0.000 0.457 439 M N 0.272 120.056 119.600 0.306 0.000 2.346 439 M HA -0.152 4.347 4.480 0.031 0.000 0.263 439 M C 1.709 178.085 176.300 0.127 0.000 1.064 439 M CA 1.323 56.771 55.300 0.246 0.000 1.083 439 M CB -0.598 32.127 32.600 0.208 0.000 1.399 439 M HN 0.048 nan 8.290 nan 0.000 0.435 440 T N 0.181 114.804 114.554 0.114 0.000 2.737 440 T HA -0.125 4.244 4.350 0.031 0.000 0.265 440 T C 1.346 176.072 174.700 0.044 0.000 1.038 440 T CA 1.269 63.407 62.100 0.063 0.000 1.144 440 T CB -0.255 68.647 68.868 0.057 0.000 0.866 440 T HN 0.416 nan 8.240 nan 0.000 0.434 441 D N 0.953 121.407 120.400 0.089 0.000 2.178 441 D HA -0.035 4.624 4.640 0.031 0.000 0.202 441 D C 2.058 178.270 176.300 -0.147 0.000 0.974 441 D CA 0.498 54.529 54.000 0.051 0.000 0.841 441 D CB -0.117 40.837 40.800 0.257 0.000 0.953 441 D HN 0.145 nan 8.370 nan 0.000 0.478 442 L N 1.189 122.289 121.223 -0.205 0.000 1.990 442 L HA -0.184 4.174 4.340 0.031 0.000 0.213 442 L C 2.494 179.302 176.870 -0.102 0.000 1.072 442 L CA 1.539 56.200 54.840 -0.299 0.000 0.755 442 L CB -0.918 41.047 42.059 -0.157 0.000 0.889 442 L HN -0.079 nan 8.230 nan 0.000 0.432 443 R N -1.134 119.346 120.500 -0.033 0.000 2.115 443 R HA -0.133 4.226 4.340 0.031 0.000 0.230 443 R C 2.197 178.480 176.300 -0.029 0.000 1.111 443 R CA 0.959 57.059 56.100 0.001 0.000 0.976 443 R CB -0.056 30.231 30.300 -0.021 0.000 0.870 443 R HN 0.368 nan 8.270 nan 0.000 0.445 444 Q N 0.195 119.964 119.800 -0.053 0.000 2.119 444 Q HA -0.100 4.258 4.340 0.031 0.000 0.201 444 Q C 2.160 178.120 176.000 -0.066 0.000 0.972 444 Q CA 1.391 57.162 55.803 -0.054 0.000 0.847 444 Q CB -0.094 28.620 28.738 -0.041 0.000 0.903 444 Q HN 0.463 nan 8.270 nan 0.000 0.433 445 I N 0.399 120.892 120.570 -0.127 0.000 2.179 445 I HA -0.226 3.962 4.170 0.031 0.000 0.242 445 I C 2.448 178.508 176.117 -0.094 0.000 1.088 445 I CA 1.276 62.441 61.300 -0.225 0.000 1.357 445 I CB -0.538 37.144 38.000 -0.530 0.000 1.051 445 I HN 0.082 nan 8.210 nan 0.000 0.409 446 V N -0.108 119.858 119.914 0.087 0.000 2.453 446 V HA -0.200 3.939 4.120 0.031 0.000 0.247 446 V C 2.508 178.715 176.094 0.189 0.000 1.048 446 V CA 2.326 64.796 62.300 0.284 0.000 1.049 446 V CB -1.112 30.929 31.823 0.364 0.000 0.672 446 V HN 0.608 nan 8.190 nan 0.000 0.457 447 T N -1.795 112.826 114.554 0.112 0.000 2.904 447 T HA -0.150 4.219 4.350 0.031 0.000 0.267 447 T C 1.883 176.597 174.700 0.022 0.000 1.059 447 T CA 1.592 63.735 62.100 0.071 0.000 1.137 447 T CB -0.460 68.405 68.868 -0.006 0.000 0.879 447 T HN 0.760 nan 8.240 nan 0.000 0.467 448 E N 0.182 120.390 120.200 0.013 0.000 2.152 448 E HA -0.211 4.157 4.350 0.031 0.000 0.192 448 E C 2.146 178.754 176.600 0.013 0.000 0.983 448 E CA 0.764 57.163 56.400 -0.003 0.000 0.818 448 E CB -0.253 29.438 29.700 -0.015 0.000 0.758 448 E HN 0.780 nan 8.360 nan 0.000 0.467 449 H N -0.152 118.893 119.070 -0.043 0.000 2.389 449 H HA -0.051 4.524 4.556 0.032 0.000 0.299 449 H C 1.893 177.173 175.328 -0.079 0.000 1.081 449 H CA 1.721 57.766 56.048 -0.004 0.000 1.345 449 H CB -0.064 29.735 29.762 0.063 0.000 1.393 449 H HN 0.022 nan 8.280 nan 0.000 0.520 450 V N 0.843 120.665 119.914 -0.153 0.000 2.255 450 V HA -0.332 3.806 4.120 0.031 0.000 0.247 450 V C 2.383 178.326 176.094 -0.252 0.000 1.051 450 V CA 2.314 64.409 62.300 -0.342 0.000 1.018 450 V CB -0.615 31.074 31.823 -0.223 0.000 0.641 450 V HN 0.555 nan 8.190 nan 0.000 0.445 451 Q N -0.763 118.950 119.800 -0.145 0.000 2.045 451 Q HA -0.250 4.109 4.340 0.031 0.000 0.206 451 Q C 2.399 178.310 176.000 -0.150 0.000 0.991 451 Q CA 2.008 57.740 55.803 -0.118 0.000 0.851 451 Q CB -0.349 28.344 28.738 -0.075 0.000 0.911 451 Q HN 0.545 nan 8.270 nan 0.000 0.418 452 L N 0.673 121.800 121.223 -0.159 0.000 2.081 452 L HA -0.237 4.121 4.340 0.031 0.000 0.212 452 L C 2.265 179.001 176.870 -0.222 0.000 1.080 452 L CA 1.093 55.834 54.840 -0.164 0.000 0.754 452 L CB -0.221 41.777 42.059 -0.100 0.000 0.893 452 L HN 0.354 nan 8.230 nan 0.000 0.433 453 L N -0.791 120.265 121.223 -0.278 0.000 2.046 453 L HA -0.292 4.067 4.340 0.031 0.000 0.208 453 L C 2.667 179.434 176.870 -0.172 0.000 1.077 453 L CA 1.410 56.117 54.840 -0.221 0.000 0.747 453 L CB -0.342 41.553 42.059 -0.275 0.000 0.896 453 L HN 0.403 nan 8.230 nan 0.000 0.432 454 Q N -0.973 118.727 119.800 -0.167 0.000 2.084 454 Q HA -0.189 4.169 4.340 0.031 0.000 0.202 454 Q C 2.288 178.209 176.000 -0.132 0.000 0.978 454 Q CA 1.529 57.258 55.803 -0.124 0.000 0.844 454 Q CB -0.119 28.557 28.738 -0.104 0.000 0.898 454 Q HN 0.357 nan 8.270 nan 0.000 0.426 455 V N 1.241 121.061 119.914 -0.157 0.000 2.233 455 V HA -0.302 3.837 4.120 0.031 0.000 0.247 455 V C 2.178 178.136 176.094 -0.228 0.000 1.050 455 V CA 1.836 64.032 62.300 -0.174 0.000 1.010 455 V CB -0.519 31.193 31.823 -0.184 0.000 0.637 455 V HN 0.378 nan 8.190 nan 0.000 0.444 456 I N -0.538 119.843 120.570 -0.315 0.000 2.264 456 I HA -0.211 3.978 4.170 0.031 0.000 0.248 456 I C 2.537 178.482 176.117 -0.286 0.000 1.111 456 I CA 1.258 62.291 61.300 -0.445 0.000 1.382 456 I CB -0.447 37.138 38.000 -0.691 0.000 1.060 456 I HN 0.240 nan 8.210 nan 0.000 0.418 457 K N 1.092 121.380 120.400 -0.186 0.000 2.211 457 K HA -0.093 4.245 4.320 0.031 0.000 0.203 457 K C 1.935 178.484 176.600 -0.084 0.000 1.050 457 K CA 1.205 57.432 56.287 -0.100 0.000 0.945 457 K CB -0.197 32.273 32.500 -0.050 0.000 0.732 457 K HN 0.362 nan 8.250 nan 0.000 0.451 458 K N -0.235 120.105 120.400 -0.100 0.000 2.211 458 K HA -0.016 4.322 4.320 0.031 0.000 0.201 458 K C 1.989 178.539 176.600 -0.083 0.000 1.052 458 K CA 1.301 57.541 56.287 -0.078 0.000 0.973 458 K CB 0.120 32.575 32.500 -0.075 0.000 0.766 458 K HN 0.256 nan 8.250 nan 0.000 0.466 459 T N -1.018 113.466 114.554 -0.117 0.000 2.857 459 T HA -0.063 4.305 4.350 0.031 0.000 0.266 459 T C 0.788 175.437 174.700 -0.084 0.000 1.048 459 T CA 0.772 62.807 62.100 -0.109 0.000 1.139 459 T CB 0.013 68.789 68.868 -0.154 0.000 0.874 459 T HN -0.092 nan 8.240 nan 0.000 0.455 460 E N 1.069 121.213 120.200 -0.093 0.000 2.173 460 E HA 0.363 4.732 4.350 0.031 0.000 0.249 460 E C 0.555 177.134 176.600 -0.035 0.000 0.923 460 E CA -0.123 56.248 56.400 -0.049 0.000 0.754 460 E CB 1.031 30.713 29.700 -0.030 0.000 1.177 460 E HN 0.173 nan 8.360 nan 0.000 0.430 461 T N 1.604 116.144 114.554 -0.024 0.000 3.155 461 T HA -0.121 4.248 4.350 0.031 0.000 0.264 461 T C 0.974 175.674 174.700 -0.001 0.000 1.160 461 T CA 1.029 63.121 62.100 -0.015 0.000 1.075 461 T CB -0.023 68.837 68.868 -0.013 0.000 0.921 461 T HN 0.241 nan 8.240 nan 0.000 0.533 462 D N -0.127 120.275 120.400 0.004 0.000 2.349 462 D HA 0.167 4.825 4.640 0.031 0.000 0.214 462 D C 0.246 176.565 176.300 0.031 0.000 1.063 462 D CA 0.009 54.018 54.000 0.015 0.000 0.847 462 D CB 0.021 40.829 40.800 0.013 0.000 0.933 462 D HN 0.336 nan 8.370 nan 0.000 0.513 463 M N 0.677 120.298 119.600 0.035 0.000 2.180 463 M HA 0.347 4.845 4.480 0.031 0.000 0.350 463 M C -0.645 175.712 176.300 0.095 0.000 1.125 463 M CA -0.285 55.058 55.300 0.072 0.000 1.031 463 M CB 1.586 34.217 32.600 0.050 0.000 1.623 463 M HN -0.317 nan 8.290 nan 0.000 0.451 464 S N 4.440 120.214 115.700 0.123 0.000 2.565 464 S HA 0.595 5.083 4.470 0.031 0.000 0.274 464 S C -0.967 173.736 174.600 0.171 0.000 1.309 464 S CA -0.624 57.647 58.200 0.118 0.000 1.043 464 S CB 0.744 64.006 63.200 0.103 0.000 0.939 464 S HN 0.674 nan 8.310 nan 0.000 0.504 465 L N 3.978 125.287 121.223 0.144 0.000 2.356 465 L HA 0.371 4.729 4.340 0.031 0.000 0.277 465 L C -0.155 176.803 176.870 0.147 0.000 0.996 465 L CA -0.441 54.507 54.840 0.181 0.000 0.822 465 L CB 1.098 43.268 42.059 0.185 0.000 1.256 465 L HN 0.721 nan 8.230 nan 0.000 0.413 466 H N 6.264 125.387 119.070 0.087 0.000 2.972 466 H HA 0.079 4.654 4.556 0.032 0.000 0.343 466 H C -1.852 173.498 175.328 0.037 0.000 1.054 466 H CA -0.587 55.491 56.048 0.050 0.000 1.412 466 H CB 1.400 31.178 29.762 0.027 0.000 1.385 466 H HN 0.512 nan 8.280 nan 0.000 0.600 467 P HA -0.177 nan 4.420 nan 0.000 0.218 467 P C 1.733 179.094 177.300 0.102 0.000 1.148 467 P CA 0.632 63.701 63.100 -0.052 0.000 0.822 467 P CB 0.215 31.828 31.700 -0.145 0.000 0.784 468 L N -0.779 120.663 121.223 0.366 0.000 1.994 468 L HA -0.127 4.231 4.340 0.031 0.000 0.208 468 L C 2.203 179.102 176.870 0.049 0.000 1.071 468 L CA 1.840 56.797 54.840 0.196 0.000 0.745 468 L CB -1.372 40.766 42.059 0.131 0.000 0.892 468 L HN -0.137 nan 8.230 nan 0.000 0.431 469 L N -1.108 120.161 121.223 0.077 0.000 2.093 469 L HA -0.202 4.157 4.340 0.031 0.000 0.208 469 L C 2.626 179.455 176.870 -0.069 0.000 1.085 469 L CA 1.362 56.176 54.840 -0.043 0.000 0.755 469 L CB -0.641 41.488 42.059 0.118 0.000 0.904 469 L HN 0.429 nan 8.230 nan 0.000 0.435 470 Q N -0.039 119.811 119.800 0.084 0.000 2.096 470 Q HA -0.240 4.118 4.340 0.031 0.000 0.204 470 Q C 2.248 178.272 176.000 0.040 0.000 0.982 470 Q CA 1.441 57.310 55.803 0.110 0.000 0.850 470 Q CB 0.117 28.907 28.738 0.086 0.000 0.901 470 Q HN 0.301 nan 8.270 nan 0.000 0.422 471 E N 0.191 120.385 120.200 -0.009 0.000 2.158 471 E HA -0.089 4.279 4.350 0.031 0.000 0.191 471 E C 1.836 178.376 176.600 -0.099 0.000 0.982 471 E CA 0.587 56.965 56.400 -0.036 0.000 0.823 471 E CB 0.017 29.702 29.700 -0.026 0.000 0.766 471 E HN 0.475 nan 8.360 nan 0.000 0.468 472 I N -0.364 120.094 120.570 -0.185 0.000 2.394 472 I HA -0.251 3.937 4.170 0.031 0.000 0.251 472 I C 1.685 177.604 176.117 -0.329 0.000 1.136 472 I CA 1.012 62.130 61.300 -0.302 0.000 1.425 472 I CB -0.259 37.508 38.000 -0.389 0.000 1.079 472 I HN 0.106 nan 8.210 nan 0.000 0.425 473 Y N 0.398 120.636 120.300 -0.103 0.000 2.517 473 Y HA -0.010 4.558 4.550 0.030 0.000 0.281 473 Y C 2.488 178.328 175.900 -0.100 0.000 1.125 473 Y CA -0.071 57.958 58.100 -0.119 0.000 1.283 473 Y CB 0.030 38.449 38.460 -0.069 0.000 1.042 473 Y HN 0.027 nan 8.280 nan 0.000 0.547 474 K N 1.019 121.447 120.400 0.046 0.000 1.980 474 K HA -0.284 4.054 4.320 0.031 0.000 0.223 474 K C 1.644 178.246 176.600 0.004 0.000 1.052 474 K CA 2.424 58.726 56.287 0.025 0.000 0.974 474 K CB -0.429 32.071 32.500 0.000 0.000 0.734 474 K HN 0.259 nan 8.250 nan 0.000 0.447 475 D N -0.377 120.003 120.400 -0.034 0.000 2.049 475 D HA -0.100 4.559 4.640 0.031 0.000 0.240 475 D C 1.612 177.880 176.300 -0.053 0.000 0.979 475 D CA 1.434 55.419 54.000 -0.026 0.000 0.915 475 D CB -0.125 40.663 40.800 -0.020 0.000 1.050 475 D HN 0.294 nan 8.370 nan 0.000 0.444 476 L N -2.300 118.808 121.223 -0.191 0.000 6.637 476 L HA -0.345 4.014 4.340 0.031 0.000 0.053 476 L C -0.056 176.721 176.870 -0.155 0.000 2.335 476 L CA 1.439 56.060 54.840 -0.365 0.000 1.479 476 L CB -1.679 40.265 42.059 -0.192 0.000 2.924 476 L HN 0.384 nan 8.230 nan 0.000 1.102 477 Y N 0.000 120.399 120.300 0.164 0.000 2.660 477 Y HA 0.000 4.568 4.550 0.030 0.000 0.201 477 Y CA 0.000 58.190 58.100 0.149 0.000 1.940 477 Y CB 0.000 38.539 38.460 0.131 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758