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_A DATA FIRST_RESID 198 DATA SEQUENCE SETADLKSLA KRIYEAYLKN FNMNKVKARV ILSGKASNNP PFVIHDMETL DATA SEQUENCE CMAEKTLVAX XXXXXIQNKE AEVRIFHCCQ CTSVETVTEL TEFAKAIPGF DATA SEQUENCE ANLDLNDQVT LLKYGVYEAI FAMLSSVMNK DGMLVAYGNG FITREFLKSL DATA SEQUENCE RKPFCDIMEP KFDFAMKFNA LELDDSDISL FVAAIICCGD RPGLLNVGHI DATA SEQUENCE EKMQEGIVHV LRLHLQSNHP DDIFLFPKLL QKMADLRQLV TEHAQLVQII DATA SEQUENCE KKTESDAALH PLLQEIYRDM Y 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 198 S HA 0.000 nan 4.470 nan 0.000 0.327 198 S C 0.000 174.611 174.600 0.019 0.000 1.055 198 S CA 0.000 58.209 58.200 0.014 0.000 1.107 198 S CB 0.000 63.208 63.200 0.013 0.000 0.593 199 E N 1.031 121.246 120.200 0.026 0.000 2.789 199 E HA 0.105 4.455 4.350 0.000 0.000 0.217 199 E C 0.933 177.561 176.600 0.047 0.000 0.970 199 E CA 0.591 57.011 56.400 0.034 0.000 1.201 199 E CB 0.532 30.252 29.700 0.034 0.000 1.069 199 E HN 0.769 nan 8.360 nan 0.000 0.499 200 T N -3.028 111.549 114.554 0.038 0.000 3.065 200 T HA 0.243 4.593 4.350 0.000 0.000 0.252 200 T C 1.797 176.512 174.700 0.025 0.000 1.099 200 T CA 0.619 62.739 62.100 0.033 0.000 1.063 200 T CB 0.357 69.234 68.868 0.015 0.000 0.948 200 T HN 0.060 nan 8.240 nan 0.000 0.506 201 A N 2.322 125.157 122.820 0.025 0.000 1.969 201 A HA -0.023 4.298 4.320 0.000 0.000 0.218 201 A C 2.029 179.631 177.584 0.030 0.000 1.169 201 A CA 1.362 53.413 52.037 0.024 0.000 0.635 201 A CB -0.542 18.471 19.000 0.021 0.000 0.810 201 A HN 0.468 nan 8.150 nan 0.000 0.445 202 D N -0.089 120.331 120.400 0.034 0.000 2.269 202 D HA -0.033 4.607 4.640 0.000 0.000 0.208 202 D C 1.733 178.059 176.300 0.043 0.000 0.963 202 D CA 0.801 54.824 54.000 0.038 0.000 0.864 202 D CB -0.102 40.722 40.800 0.039 0.000 0.936 202 D HN 0.489 nan 8.370 nan 0.000 0.505 203 L N 0.058 121.307 121.223 0.043 0.000 2.221 203 L HA 0.067 4.407 4.340 0.000 0.000 0.202 203 L C 2.350 179.235 176.870 0.024 0.000 1.074 203 L CA 0.492 55.353 54.840 0.036 0.000 0.795 203 L CB -0.139 41.932 42.059 0.020 0.000 0.960 203 L HN -0.184 nan 8.230 nan 0.000 0.458 204 K N -0.284 120.132 120.400 0.026 0.000 2.209 204 K HA -0.174 4.147 4.320 0.000 0.000 0.204 204 K C 2.388 179.018 176.600 0.050 0.000 1.048 204 K CA 1.311 57.624 56.287 0.043 0.000 0.940 204 K CB 0.008 32.531 32.500 0.039 0.000 0.729 204 K HN 0.137 nan 8.250 nan 0.000 0.451 205 S N 0.437 116.162 115.700 0.043 0.000 2.357 205 S HA -0.106 4.364 4.470 0.000 0.000 0.221 205 S C 1.819 176.447 174.600 0.046 0.000 1.031 205 S CA 0.851 59.077 58.200 0.044 0.000 0.982 205 S CB -0.241 62.981 63.200 0.037 0.000 0.853 205 S HN 0.337 nan 8.310 nan 0.000 0.458 206 L N 1.978 123.226 121.223 0.041 0.000 2.127 206 L HA 0.092 4.432 4.340 0.000 0.000 0.211 206 L C 2.406 179.299 176.870 0.040 0.000 1.089 206 L CA 1.966 56.830 54.840 0.040 0.000 0.757 206 L CB -1.182 40.901 42.059 0.040 0.000 0.899 206 L HN 0.358 nan 8.230 nan 0.000 0.434 207 A N -0.245 122.591 122.820 0.027 0.000 1.858 207 A HA -0.182 4.138 4.320 0.000 0.000 0.216 207 A C 2.594 180.206 177.584 0.047 0.000 1.190 207 A CA 2.662 54.691 52.037 -0.012 0.000 0.617 207 A CB -1.043 17.924 19.000 -0.055 0.000 0.827 207 A HN 0.430 nan 8.150 nan 0.000 0.443 208 K N 0.015 120.469 120.400 0.090 0.000 2.057 208 K HA -0.122 4.198 4.320 0.000 0.000 0.207 208 K C 2.214 178.899 176.600 0.142 0.000 1.049 208 K CA 1.819 58.199 56.287 0.155 0.000 0.931 208 K CB -0.690 31.881 32.500 0.119 0.000 0.714 208 K HN 0.600 nan 8.250 nan 0.000 0.440 209 R N -0.361 120.197 120.500 0.097 0.000 2.081 209 R HA 0.042 4.382 4.340 0.000 0.000 0.235 209 R C 2.355 178.724 176.300 0.114 0.000 1.131 209 R CA 1.564 57.713 56.100 0.081 0.000 0.960 209 R CB -0.386 29.945 30.300 0.052 0.000 0.856 209 R HN 0.515 nan 8.270 nan 0.000 0.436 210 I N -0.367 120.283 120.570 0.134 0.000 2.252 210 I HA -0.271 3.899 4.170 0.000 0.000 0.245 210 I C 2.097 178.451 176.117 0.396 0.000 1.102 210 I CA 0.834 62.257 61.300 0.204 0.000 1.385 210 I CB -0.341 37.750 38.000 0.152 0.000 1.064 210 I HN 0.243 nan 8.210 nan 0.000 0.414 211 Y N 2.090 122.473 120.300 0.139 0.000 2.165 211 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 211 Y C 2.320 178.354 175.900 0.224 0.000 1.155 211 Y CA 1.576 59.754 58.100 0.129 0.000 1.164 211 Y CB -0.534 37.936 38.460 0.017 0.000 0.978 211 Y HN 0.232 nan 8.280 nan 0.000 0.513 212 E N -0.292 119.965 120.200 0.095 0.000 2.077 212 E HA -0.177 4.173 4.350 0.000 0.000 0.193 212 E C 2.368 179.032 176.600 0.108 0.000 0.989 212 E CA 1.094 57.491 56.400 -0.004 0.000 0.800 212 E CB -0.315 29.385 29.700 -0.001 0.000 0.746 212 E HN 0.513 nan 8.360 nan 0.000 0.452 213 A N 0.556 123.506 122.820 0.217 0.000 1.972 213 A HA -0.209 4.111 4.320 0.000 0.000 0.219 213 A C 1.989 179.837 177.584 0.440 0.000 1.169 213 A CA 1.290 53.494 52.037 0.277 0.000 0.635 213 A CB -0.640 18.507 19.000 0.245 0.000 0.810 213 A HN 0.465 nan 8.150 nan 0.000 0.446 214 Y N 0.151 120.692 120.300 0.403 0.000 2.220 214 Y HA -0.034 4.517 4.550 0.000 0.000 0.291 214 Y C 1.879 177.908 175.900 0.215 0.000 1.129 214 Y CA 1.568 59.833 58.100 0.275 0.000 1.161 214 Y CB -0.162 38.436 38.460 0.230 0.000 0.997 214 Y HN 0.185 nan 8.280 nan 0.000 0.522 215 L N 0.682 122.068 121.223 0.273 0.000 2.093 215 L HA -0.209 4.131 4.340 0.000 0.000 0.208 215 L C 2.612 179.475 176.870 -0.011 0.000 1.085 215 L CA 1.753 56.640 54.840 0.078 0.000 0.755 215 L CB -0.527 41.503 42.059 -0.047 0.000 0.904 215 L HN 0.189 nan 8.230 nan 0.000 0.435 216 K N -0.024 120.372 120.400 -0.007 0.000 2.097 216 K HA -0.136 4.185 4.320 0.000 0.000 0.205 216 K C 1.658 178.191 176.600 -0.112 0.000 1.050 216 K CA 1.218 57.479 56.287 -0.044 0.000 0.938 216 K CB 0.134 32.621 32.500 -0.020 0.000 0.718 216 K HN 0.351 nan 8.250 nan 0.000 0.442 217 N N -0.565 118.013 118.700 -0.204 0.000 2.415 217 N HA 0.024 4.765 4.740 0.000 0.000 0.174 217 N C -0.493 174.636 175.510 -0.635 0.000 1.048 217 N CA 0.350 53.142 53.050 -0.430 0.000 0.895 217 N CB 0.451 38.627 38.487 -0.519 0.000 1.036 217 N HN -0.010 nan 8.380 nan 0.000 0.449 218 F N 1.612 121.404 119.950 -0.262 0.000 2.388 218 F HA 0.302 4.829 4.527 0.000 0.000 0.358 218 F C 1.631 177.313 175.800 -0.197 0.000 1.122 218 F CA -0.839 56.985 58.000 -0.293 0.000 1.056 218 F CB 0.966 39.648 39.000 -0.530 0.000 1.155 218 F HN -0.087 nan 8.300 nan 0.000 0.461 219 N N 2.663 121.386 118.700 0.038 0.000 2.061 219 N HA -0.202 4.538 4.740 0.000 0.000 0.193 219 N C 0.624 176.168 175.510 0.057 0.000 1.030 219 N CA 1.125 54.201 53.050 0.044 0.000 0.856 219 N CB 0.112 38.647 38.487 0.081 0.000 1.023 219 N HN 0.476 nan 8.380 nan 0.000 0.424 220 M N 1.433 121.070 119.600 0.061 0.000 2.300 220 M HA 0.239 4.720 4.480 0.000 0.000 0.348 220 M C -0.967 175.337 176.300 0.007 0.000 1.151 220 M CA -0.656 54.673 55.300 0.048 0.000 1.046 220 M CB 1.406 34.035 32.600 0.048 0.000 1.647 220 M HN 0.251 nan 8.290 nan 0.000 0.451 221 N N 2.355 121.082 118.700 0.044 0.000 3.157 221 N HA 0.412 5.152 4.740 0.000 0.000 0.291 221 N C -0.255 175.334 175.510 0.131 0.000 1.515 221 N CA -0.865 52.236 53.050 0.086 0.000 0.807 221 N CB 0.581 39.161 38.487 0.155 0.000 1.672 221 N HN 0.584 nan 8.380 nan 0.000 0.592 222 K N -0.553 119.956 120.400 0.183 0.000 2.025 222 K HA 0.038 4.358 4.320 0.000 0.000 0.207 222 K C 1.293 177.966 176.600 0.121 0.000 1.049 222 K CA 1.221 57.593 56.287 0.142 0.000 0.933 222 K CB -0.345 32.237 32.500 0.136 0.000 0.714 222 K HN 0.343 nan 8.250 nan 0.000 0.438 223 V N 1.740 121.735 119.914 0.134 0.000 2.287 223 V HA -0.284 3.836 4.120 0.000 0.000 0.248 223 V C 2.113 178.263 176.094 0.093 0.000 1.053 223 V CA 1.925 64.291 62.300 0.110 0.000 1.027 223 V CB -0.370 31.527 31.823 0.123 0.000 0.646 223 V HN 0.359 nan 8.190 nan 0.000 0.447 224 K N 0.003 120.462 120.400 0.098 0.000 2.026 224 K HA -0.141 4.180 4.320 0.000 0.000 0.208 224 K C 2.302 178.952 176.600 0.083 0.000 1.048 224 K CA 1.514 57.851 56.287 0.084 0.000 0.929 224 K CB -0.442 32.107 32.500 0.082 0.000 0.713 224 K HN 0.481 nan 8.250 nan 0.000 0.439 225 A N 1.529 124.404 122.820 0.091 0.000 1.902 225 A HA -0.148 4.172 4.320 0.000 0.000 0.217 225 A C 2.047 179.685 177.584 0.090 0.000 1.181 225 A CA 1.248 53.343 52.037 0.097 0.000 0.623 225 A CB -0.268 18.793 19.000 0.102 0.000 0.818 225 A HN 0.095 nan 8.150 nan 0.000 0.443 226 R N -0.435 120.114 120.500 0.082 0.000 2.092 226 R HA -0.036 4.304 4.340 0.000 0.000 0.231 226 R C 2.105 178.436 176.300 0.052 0.000 1.119 226 R CA 1.247 57.387 56.100 0.066 0.000 0.970 226 R CB -1.306 29.032 30.300 0.062 0.000 0.864 226 R HN 0.425 nan 8.270 nan 0.000 0.440 227 V N 1.403 121.350 119.914 0.054 0.000 2.295 227 V HA -0.224 3.896 4.120 0.000 0.000 0.246 227 V C 2.363 178.480 176.094 0.038 0.000 1.049 227 V CA 1.637 63.963 62.300 0.043 0.000 1.024 227 V CB -0.363 31.488 31.823 0.048 0.000 0.648 227 V HN 0.171 nan 8.190 nan 0.000 0.447 228 I N -0.608 119.992 120.570 0.050 0.000 2.163 228 I HA -0.244 3.926 4.170 0.000 0.000 0.240 228 I C 2.300 178.430 176.117 0.021 0.000 1.081 228 I CA 1.598 62.927 61.300 0.047 0.000 1.353 228 I CB -0.349 37.696 38.000 0.076 0.000 1.054 228 I HN 0.230 nan 8.210 nan 0.000 0.407 229 L N 0.440 121.682 121.223 0.032 0.000 2.131 229 L HA -0.177 4.164 4.340 0.000 0.000 0.210 229 L C 2.597 179.447 176.870 -0.034 0.000 1.092 229 L CA 1.593 56.428 54.840 -0.007 0.000 0.759 229 L CB -0.555 41.535 42.059 0.053 0.000 0.903 229 L HN 0.369 nan 8.230 nan 0.000 0.435 230 S N -0.769 114.928 115.700 -0.006 0.000 2.562 230 S HA 0.124 4.594 4.470 0.000 0.000 0.221 230 S C 1.471 176.061 174.600 -0.017 0.000 0.975 230 S CA 0.350 58.544 58.200 -0.010 0.000 0.918 230 S CB 0.257 63.461 63.200 0.006 0.000 0.772 230 S HN 0.530 nan 8.310 nan 0.000 0.531 231 G N 0.386 109.176 108.800 -0.018 0.000 2.149 231 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 231 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 231 G C 0.319 175.218 174.900 -0.002 0.000 1.018 231 G CA 0.180 45.270 45.100 -0.017 0.000 0.728 231 G HN 0.545 nan 8.290 nan 0.000 0.508 232 K N -0.859 119.546 120.400 0.007 0.000 2.498 232 K HA 0.731 5.051 4.320 0.000 0.000 0.207 232 K C 1.167 177.779 176.600 0.019 0.000 1.033 232 K CA 0.557 56.851 56.287 0.012 0.000 1.138 232 K CB 0.657 33.166 32.500 0.015 0.000 0.860 232 K HN 1.405 nan 8.250 nan 0.000 0.490 233 A N 0.676 123.508 122.820 0.021 0.000 2.366 233 A HA 0.322 4.642 4.320 0.000 0.000 0.249 233 A C 1.778 179.377 177.584 0.024 0.000 1.084 233 A CA 0.327 52.381 52.037 0.027 0.000 0.794 233 A CB 0.399 19.420 19.000 0.034 0.000 1.034 233 A HN 0.313 nan 8.150 nan 0.000 0.491 234 S N 1.004 116.720 115.700 0.026 0.000 2.399 234 S HA -0.143 4.327 4.470 0.000 0.000 0.231 234 S C 1.220 175.832 174.600 0.021 0.000 1.022 234 S CA 2.208 60.421 58.200 0.022 0.000 0.983 234 S CB -0.440 62.773 63.200 0.022 0.000 0.803 234 S HN 0.817 nan 8.310 nan 0.000 0.480 235 N N 0.385 119.100 118.700 0.025 0.000 2.871 235 N HA 0.362 5.103 4.740 0.000 0.000 0.204 235 N C -0.925 174.602 175.510 0.028 0.000 1.233 235 N CA 0.067 53.132 53.050 0.026 0.000 1.124 235 N CB 0.071 38.575 38.487 0.028 0.000 1.414 235 N HN 0.326 nan 8.380 nan 0.000 0.511 236 N N 0.496 119.218 118.700 0.037 0.000 2.292 236 N HA 0.467 5.207 4.740 0.000 0.000 0.303 236 N C -2.713 172.824 175.510 0.046 0.000 1.140 236 N CA -1.210 51.865 53.050 0.041 0.000 0.788 236 N CB 1.245 39.764 38.487 0.053 0.000 1.361 236 N HN 0.166 nan 8.380 nan 0.000 0.489 237 P HA 0.225 nan 4.420 nan 0.000 0.272 237 P C -2.519 174.819 177.300 0.064 0.000 1.230 237 P CA -0.756 62.359 63.100 0.025 0.000 0.788 237 P CB -0.347 31.349 31.700 -0.005 0.000 0.949 238 P HA 0.124 nan 4.420 nan 0.000 0.272 238 P C -0.528 176.880 177.300 0.181 0.000 1.223 238 P CA -0.244 62.944 63.100 0.148 0.000 0.784 238 P CB 0.328 32.133 31.700 0.175 0.000 0.923 239 F N 2.820 122.832 119.950 0.103 0.000 2.506 239 F HA 0.138 4.666 4.527 0.000 0.000 0.371 239 F C -0.146 175.744 175.800 0.151 0.000 1.078 239 F CA -0.203 57.857 58.000 0.101 0.000 1.195 239 F CB 0.380 39.428 39.000 0.079 0.000 1.099 239 F HN -0.013 nan 8.300 nan 0.000 0.548 240 V N 8.673 128.306 119.914 -0.468 0.000 2.408 240 V HA 0.135 4.255 4.120 0.000 0.000 0.267 240 V C 0.391 176.289 176.094 -0.327 0.000 1.047 240 V CA -0.422 61.764 62.300 -0.190 0.000 0.937 240 V CB 0.608 32.395 31.823 -0.060 0.000 0.999 240 V HN 0.539 nan 8.190 nan 0.000 0.472 241 I N 6.497 127.020 120.570 -0.078 0.000 2.281 241 I HA 0.289 4.459 4.170 0.000 0.000 0.293 241 I C 0.840 176.828 176.117 -0.215 0.000 1.085 241 I CA -0.049 61.163 61.300 -0.147 0.000 1.257 241 I CB 0.204 38.207 38.000 0.006 0.000 1.430 241 I HN 0.924 nan 8.210 nan 0.000 0.489 242 H N 2.047 120.856 119.070 -0.435 0.000 3.398 242 H HA 0.358 4.914 4.556 0.001 0.000 0.260 242 H C -0.604 174.385 175.328 -0.565 0.000 1.189 242 H CA -0.583 55.247 56.048 -0.364 0.000 1.145 242 H CB 0.383 30.054 29.762 -0.151 0.000 1.599 242 H HN 0.530 nan 8.280 nan 0.000 0.615 243 D N -1.102 118.557 120.400 -1.236 0.000 2.692 243 D HA 0.061 4.701 4.640 0.000 0.000 0.303 243 D C 0.862 176.730 176.300 -0.718 0.000 1.278 243 D CA -0.870 52.631 54.000 -0.832 0.000 0.852 243 D CB 0.463 41.008 40.800 -0.426 0.000 1.375 243 D HN -0.106 nan 8.370 nan 0.000 0.453 244 M N 0.011 119.491 119.600 -0.200 0.000 2.159 244 M HA -0.059 4.422 4.480 0.000 0.000 0.263 244 M C 1.739 177.986 176.300 -0.088 0.000 1.063 244 M CA 1.607 56.883 55.300 -0.040 0.000 1.110 244 M CB -1.110 31.524 32.600 0.057 0.000 1.374 244 M HN 0.757 nan 8.290 nan 0.000 0.411 245 E N 0.070 120.194 120.200 -0.126 0.000 2.028 245 E HA -0.173 4.177 4.350 0.000 0.000 0.191 245 E C 1.806 178.373 176.600 -0.056 0.000 0.988 245 E CA 2.084 58.439 56.400 -0.074 0.000 0.799 245 E CB 0.107 29.770 29.700 -0.060 0.000 0.755 245 E HN 0.589 nan 8.360 nan 0.000 0.447 246 T N 0.131 114.591 114.554 -0.156 0.000 2.788 246 T HA -0.194 4.157 4.350 0.000 0.000 0.268 246 T C 1.966 176.731 174.700 0.108 0.000 1.044 246 T CA 1.123 63.228 62.100 0.009 0.000 1.139 246 T CB -0.414 68.277 68.868 -0.295 0.000 0.867 246 T HN 0.153 nan 8.240 nan 0.000 0.454 247 L N 1.321 122.493 121.223 -0.084 0.000 1.989 247 L HA -0.023 4.317 4.340 0.000 0.000 0.211 247 L C 2.668 179.571 176.870 0.055 0.000 1.071 247 L CA 1.408 56.256 54.840 0.013 0.000 0.749 247 L CB -1.213 40.868 42.059 0.037 0.000 0.890 247 L HN 0.433 nan 8.230 nan 0.000 0.431 248 C N -0.762 118.555 119.300 0.029 0.000 2.413 248 C HA -0.198 4.262 4.460 0.000 0.000 0.276 248 C C 2.761 177.753 174.990 0.004 0.000 1.236 248 C CA 1.013 60.044 59.018 0.022 0.000 1.735 248 C CB -0.942 26.806 27.740 0.014 0.000 2.031 248 C HN 0.625 nan 8.230 nan 0.000 0.474 249 M N 1.088 120.693 119.600 0.009 0.000 2.073 249 M HA -0.157 4.323 4.480 0.000 0.000 0.258 249 M C 2.499 178.683 176.300 -0.194 0.000 1.070 249 M CA 2.327 57.581 55.300 -0.078 0.000 1.103 249 M CB -1.508 31.070 32.600 -0.037 0.000 1.321 249 M HN 0.437 nan 8.290 nan 0.000 0.405 250 A N -0.523 122.222 122.820 -0.125 0.000 1.940 250 A HA -0.202 4.119 4.320 0.000 0.000 0.219 250 A C 2.018 179.579 177.584 -0.038 0.000 1.176 250 A CA 1.921 53.892 52.037 -0.110 0.000 0.631 250 A CB -0.742 18.343 19.000 0.142 0.000 0.814 250 A HN 0.624 nan 8.150 nan 0.000 0.446 251 E N -0.158 120.043 120.200 0.002 0.000 2.077 251 E HA -0.185 4.165 4.350 0.000 0.000 0.193 251 E C 1.973 178.572 176.600 -0.003 0.000 0.989 251 E CA 1.328 57.739 56.400 0.018 0.000 0.800 251 E CB -0.054 29.666 29.700 0.032 0.000 0.746 251 E HN 0.476 nan 8.360 nan 0.000 0.452 252 K N -0.045 120.339 120.400 -0.027 0.000 2.103 252 K HA -0.067 4.254 4.320 0.000 0.000 0.204 252 K C 2.315 178.887 176.600 -0.047 0.000 1.052 252 K CA 1.718 57.986 56.287 -0.032 0.000 0.945 252 K CB -0.523 31.953 32.500 -0.039 0.000 0.722 252 K HN 0.280 nan 8.250 nan 0.000 0.443 253 T N -1.577 112.924 114.554 -0.088 0.000 3.033 253 T HA 0.168 4.518 4.350 0.000 0.000 0.248 253 T C 2.089 176.748 174.700 -0.068 0.000 1.040 253 T CA 0.074 62.111 62.100 -0.105 0.000 1.133 253 T CB -0.116 68.632 68.868 -0.201 0.000 0.895 253 T HN 0.026 nan 8.240 nan 0.000 0.465 254 L N 1.356 122.549 121.223 -0.049 0.000 2.470 254 L HA 0.405 4.746 4.340 0.000 0.000 0.219 254 L C 0.598 177.516 176.870 0.081 0.000 1.071 254 L CA -0.201 54.649 54.840 0.017 0.000 0.850 254 L CB 0.637 42.714 42.059 0.030 0.000 1.040 254 L HN 0.256 nan 8.230 nan 0.000 0.475 255 V N -3.394 116.560 119.914 0.067 0.000 2.960 255 V HA 0.838 4.959 4.120 0.000 0.000 0.315 255 V C 0.293 176.426 176.094 0.066 0.000 1.087 255 V CA -1.162 61.197 62.300 0.098 0.000 0.982 255 V CB 1.349 33.225 31.823 0.089 0.000 1.039 255 V HN 0.016 nan 8.190 nan 0.000 0.437 264 Q N 0.937 120.768 119.800 0.052 0.000 2.364 264 Q HA -0.164 4.177 4.340 0.000 0.000 0.209 264 Q C 1.698 177.719 176.000 0.035 0.000 0.977 264 Q CA 2.133 57.961 55.803 0.041 0.000 0.885 264 Q CB -1.361 27.395 28.738 0.030 0.000 0.941 264 Q HN 0.923 nan 8.270 nan 0.000 0.464 265 N N -0.352 118.369 118.700 0.036 0.000 2.331 265 N HA -0.073 4.667 4.740 0.000 0.000 0.180 265 N C 0.095 175.622 175.510 0.029 0.000 1.019 265 N CA 0.463 53.531 53.050 0.030 0.000 0.881 265 N CB 0.099 38.603 38.487 0.030 0.000 0.972 265 N HN 0.559 nan 8.380 nan 0.000 0.435 266 K N 1.255 121.678 120.400 0.038 0.000 2.138 266 K HA 0.047 4.367 4.320 0.000 0.000 0.251 266 K C 0.205 176.802 176.600 -0.005 0.000 1.015 266 K CA -0.414 55.888 56.287 0.026 0.000 0.917 266 K CB 0.746 33.275 32.500 0.049 0.000 1.021 266 K HN 0.089 nan 8.250 nan 0.000 0.485 267 E N 0.457 120.637 120.200 -0.033 0.000 2.467 267 E HA -0.123 4.228 4.350 0.000 0.000 0.264 267 E C 0.789 177.325 176.600 -0.106 0.000 1.020 267 E CA 0.140 56.498 56.400 -0.070 0.000 0.945 267 E CB 0.760 30.400 29.700 -0.100 0.000 0.942 267 E HN 0.647 nan 8.360 nan 0.000 0.449 268 A N 4.413 127.181 122.820 -0.088 0.000 1.903 268 A HA -0.299 4.021 4.320 0.000 0.000 0.219 268 A C 1.814 179.296 177.584 -0.169 0.000 1.191 268 A CA 2.225 54.221 52.037 -0.069 0.000 0.638 268 A CB -0.605 18.389 19.000 -0.009 0.000 0.823 268 A HN 0.813 nan 8.150 nan 0.000 0.451 269 E N -0.563 119.427 120.200 -0.350 0.000 2.085 269 E HA -0.122 4.228 4.350 0.000 0.000 0.194 269 E C 1.968 178.153 176.600 -0.692 0.000 0.994 269 E CA 1.375 57.360 56.400 -0.691 0.000 0.801 269 E CB -0.373 28.562 29.700 -1.275 0.000 0.743 269 E HN 0.401 nan 8.360 nan 0.000 0.453 270 V N 0.718 120.325 119.914 -0.513 0.000 2.379 270 V HA -0.196 3.924 4.120 0.000 0.000 0.245 270 V C 2.114 178.061 176.094 -0.246 0.000 1.044 270 V CA 1.660 63.780 62.300 -0.300 0.000 1.036 270 V CB -0.421 31.284 31.823 -0.196 0.000 0.664 270 V HN 0.200 nan 8.190 nan 0.000 0.453 271 R N -0.042 120.384 120.500 -0.122 0.000 2.091 271 R HA -0.119 4.221 4.340 0.000 0.000 0.238 271 R C 2.266 178.589 176.300 0.038 0.000 1.136 271 R CA 1.756 57.855 56.100 -0.003 0.000 0.959 271 R CB -0.548 29.768 30.300 0.028 0.000 0.856 271 R HN 0.424 nan 8.270 nan 0.000 0.437 272 I N 0.258 120.844 120.570 0.027 0.000 2.179 272 I HA -0.299 3.871 4.170 0.000 0.000 0.242 272 I C 2.339 178.558 176.117 0.169 0.000 1.088 272 I CA 1.112 62.466 61.300 0.091 0.000 1.357 272 I CB -0.362 37.678 38.000 0.067 0.000 1.051 272 I HN 0.043 nan 8.210 nan 0.000 0.409 273 F N 1.756 121.688 119.950 -0.029 0.000 2.087 273 F HA -0.311 4.216 4.527 0.000 0.000 0.299 273 F C 2.532 178.395 175.800 0.105 0.000 1.100 273 F CA 2.010 60.036 58.000 0.043 0.000 1.226 273 F CB -1.005 38.008 39.000 0.022 0.000 0.983 273 F HN 0.175 nan 8.300 nan 0.000 0.479 274 H N -1.974 117.077 119.070 -0.032 0.000 2.357 274 H HA -0.154 4.402 4.556 0.000 0.000 0.301 274 H C 2.464 177.761 175.328 -0.051 0.000 1.082 274 H CA 1.283 57.247 56.048 -0.140 0.000 1.342 274 H CB -0.491 29.233 29.762 -0.064 0.000 1.389 274 H HN 0.290 nan 8.280 nan 0.000 0.511 275 C N 0.069 119.448 119.300 0.132 0.000 2.413 275 C HA -0.194 4.267 4.460 0.000 0.000 0.276 275 C C 2.993 178.020 174.990 0.063 0.000 1.248 275 C CA 0.622 59.691 59.018 0.084 0.000 1.742 275 C CB -0.835 26.956 27.740 0.086 0.000 2.017 275 C HN 0.715 nan 8.230 nan 0.000 0.481 276 C N -0.096 119.267 119.300 0.105 0.000 2.446 276 C HA -0.140 4.321 4.460 0.000 0.000 0.277 276 C C 2.732 177.772 174.990 0.084 0.000 1.275 276 C CA 0.890 59.981 59.018 0.122 0.000 1.727 276 C CB -1.512 26.371 27.740 0.238 0.000 2.010 276 C HN 0.643 nan 8.230 nan 0.000 0.486 277 Q N -0.603 119.226 119.800 0.047 0.000 2.124 277 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 277 Q C 2.337 178.302 176.000 -0.058 0.000 0.977 277 Q CA 1.713 57.515 55.803 -0.003 0.000 0.850 277 Q CB -0.326 28.374 28.738 -0.064 0.000 0.901 277 Q HN 0.726 nan 8.270 nan 0.000 0.429 278 C N 0.048 119.329 119.300 -0.031 0.000 2.429 278 C HA -0.126 4.334 4.460 0.000 0.000 0.277 278 C C 2.764 177.711 174.990 -0.071 0.000 1.262 278 C CA 1.211 60.203 59.018 -0.045 0.000 1.733 278 C CB -0.977 26.761 27.740 -0.003 0.000 2.010 278 C HN 0.570 nan 8.230 nan 0.000 0.483 279 T N 1.149 115.662 114.554 -0.067 0.000 2.737 279 T HA -0.137 4.213 4.350 0.000 0.000 0.265 279 T C 2.044 176.684 174.700 -0.100 0.000 1.038 279 T CA 1.964 64.008 62.100 -0.093 0.000 1.144 279 T CB -0.389 68.427 68.868 -0.085 0.000 0.866 279 T HN 0.769 nan 8.240 nan 0.000 0.434 280 S N 1.270 116.915 115.700 -0.092 0.000 2.402 280 S HA -0.051 4.419 4.470 0.000 0.000 0.229 280 S C 2.171 176.646 174.600 -0.207 0.000 1.021 280 S CA 0.674 58.783 58.200 -0.152 0.000 0.974 280 S CB -0.881 62.261 63.200 -0.096 0.000 0.800 280 S HN 0.274 nan 8.310 nan 0.000 0.484 281 V N 2.340 122.127 119.914 -0.211 0.000 2.343 281 V HA -0.182 3.938 4.120 0.000 0.000 0.247 281 V C 2.778 178.770 176.094 -0.171 0.000 1.051 281 V CA 2.198 64.341 62.300 -0.262 0.000 1.036 281 V CB -0.907 30.661 31.823 -0.425 0.000 0.654 281 V HN 0.537 nan 8.190 nan 0.000 0.451 282 E N -0.129 120.000 120.200 -0.119 0.000 2.070 282 E HA -0.221 4.129 4.350 0.000 0.000 0.197 282 E C 2.269 178.830 176.600 -0.066 0.000 1.004 282 E CA 1.993 58.354 56.400 -0.065 0.000 0.805 282 E CB -0.256 29.431 29.700 -0.021 0.000 0.744 282 E HN 0.610 nan 8.360 nan 0.000 0.451 283 T N 0.339 114.841 114.554 -0.086 0.000 2.904 283 T HA -0.079 4.271 4.350 0.000 0.000 0.267 283 T C 2.038 176.692 174.700 -0.076 0.000 1.059 283 T CA 0.633 62.701 62.100 -0.053 0.000 1.137 283 T CB -0.078 68.728 68.868 -0.104 0.000 0.879 283 T HN -0.030 nan 8.240 nan 0.000 0.467 284 V N 1.924 121.741 119.914 -0.161 0.000 2.343 284 V HA -0.207 3.913 4.120 0.000 0.000 0.247 284 V C 2.789 178.818 176.094 -0.110 0.000 1.051 284 V CA 2.069 64.264 62.300 -0.176 0.000 1.036 284 V CB -1.108 30.572 31.823 -0.238 0.000 0.654 284 V HN 0.538 nan 8.190 nan 0.000 0.451 285 T N -0.476 114.018 114.554 -0.100 0.000 2.708 285 T HA -0.219 4.132 4.350 0.000 0.000 0.266 285 T C 1.791 176.430 174.700 -0.101 0.000 1.037 285 T CA 1.760 63.809 62.100 -0.084 0.000 1.146 285 T CB -0.267 68.557 68.868 -0.073 0.000 0.865 285 T HN 0.592 nan 8.240 nan 0.000 0.435 286 E N 0.721 120.849 120.200 -0.120 0.000 2.077 286 E HA -0.068 4.282 4.350 0.000 0.000 0.193 286 E C 2.242 178.670 176.600 -0.287 0.000 0.989 286 E CA 0.845 57.085 56.400 -0.267 0.000 0.800 286 E CB -0.319 29.200 29.700 -0.302 0.000 0.746 286 E HN 0.393 nan 8.360 nan 0.000 0.452 287 L N 0.624 121.835 121.223 -0.019 0.000 2.046 287 L HA -0.183 4.157 4.340 0.000 0.000 0.208 287 L C 2.568 179.466 176.870 0.046 0.000 1.077 287 L CA 1.210 56.136 54.840 0.143 0.000 0.747 287 L CB -0.463 41.668 42.059 0.121 0.000 0.896 287 L HN 0.170 nan 8.230 nan 0.000 0.432 288 T N -1.005 113.526 114.554 -0.037 0.000 2.684 288 T HA -0.170 4.180 4.350 0.000 0.000 0.267 288 T C 1.773 176.430 174.700 -0.072 0.000 1.036 288 T CA 1.237 63.303 62.100 -0.056 0.000 1.148 288 T CB -0.131 68.714 68.868 -0.039 0.000 0.863 288 T HN 0.289 nan 8.240 nan 0.000 0.436 289 E N 0.620 120.774 120.200 -0.077 0.000 2.077 289 E HA -0.055 4.295 4.350 0.000 0.000 0.193 289 E C 1.897 178.454 176.600 -0.071 0.000 0.989 289 E CA 0.721 57.072 56.400 -0.081 0.000 0.800 289 E CB -0.502 29.131 29.700 -0.111 0.000 0.746 289 E HN 0.529 nan 8.360 nan 0.000 0.452 290 F N 1.817 121.623 119.950 -0.241 0.000 2.102 290 F HA -0.158 4.369 4.527 0.000 0.000 0.298 290 F C 2.251 177.953 175.800 -0.162 0.000 1.105 290 F CA 1.475 59.366 58.000 -0.181 0.000 1.239 290 F CB -0.485 38.435 39.000 -0.133 0.000 0.991 290 F HN -0.021 nan 8.300 nan 0.000 0.474 291 A N 0.704 123.295 122.820 -0.382 0.000 1.883 291 A HA -0.240 4.081 4.320 0.000 0.000 0.217 291 A C 2.280 179.490 177.584 -0.625 0.000 1.186 291 A CA 2.019 53.571 52.037 -0.809 0.000 0.624 291 A CB -0.808 17.538 19.000 -1.090 0.000 0.822 291 A HN 0.478 nan 8.150 nan 0.000 0.444 292 K N -0.443 119.806 120.400 -0.251 0.000 2.152 292 K HA -0.099 4.221 4.320 0.000 0.000 0.206 292 K C 1.904 178.478 176.600 -0.045 0.000 1.048 292 K CA 1.142 57.431 56.287 0.003 0.000 0.933 292 K CB -0.288 32.226 32.500 0.023 0.000 0.721 292 K HN 0.468 nan 8.250 nan 0.000 0.447 293 A N 1.026 123.756 122.820 -0.149 0.000 2.251 293 A HA 0.098 4.418 4.320 0.000 0.000 0.209 293 A C 0.870 178.346 177.584 -0.179 0.000 1.187 293 A CA -0.039 51.921 52.037 -0.127 0.000 0.823 293 A CB -0.173 18.770 19.000 -0.095 0.000 0.846 293 A HN 0.109 nan 8.150 nan 0.000 0.486 294 I N 1.762 122.166 120.570 -0.276 0.000 2.379 294 I HA 0.142 4.313 4.170 0.000 0.000 0.290 294 I C -2.338 173.755 176.117 -0.041 0.000 1.063 294 I CA -1.999 59.166 61.300 -0.226 0.000 1.351 294 I CB 0.985 38.786 38.000 -0.332 0.000 1.410 294 I HN 0.004 nan 8.210 nan 0.000 0.505 295 P HA -0.022 nan 4.420 nan 0.000 0.258 295 P C 0.875 178.210 177.300 0.059 0.000 1.172 295 P CA 0.882 63.998 63.100 0.026 0.000 0.762 295 P CB 0.463 32.177 31.700 0.024 0.000 0.764 296 G N 2.926 111.770 108.800 0.072 0.000 2.258 296 G HA2 -0.367 3.593 3.960 0.000 0.000 0.233 296 G HA3 -0.367 3.593 3.960 0.000 0.000 0.233 296 G C 0.842 175.784 174.900 0.069 0.000 1.006 296 G CA 0.125 45.278 45.100 0.087 0.000 0.620 296 G HN 0.490 nan 8.290 nan 0.000 0.511 297 F N 2.346 122.261 119.950 -0.058 0.000 2.171 297 F HA 0.282 4.809 4.527 0.000 0.000 0.300 297 F C 2.635 178.389 175.800 -0.077 0.000 1.090 297 F CA 2.434 60.382 58.000 -0.087 0.000 1.293 297 F CB -0.250 38.690 39.000 -0.100 0.000 1.013 297 F HN 0.342 nan 8.300 nan 0.000 0.486 298 A N -0.074 122.771 122.820 0.042 0.000 2.121 298 A HA -0.136 4.184 4.320 0.000 0.000 0.218 298 A C 1.761 179.291 177.584 -0.091 0.000 1.154 298 A CA 1.455 53.476 52.037 -0.027 0.000 0.679 298 A CB -0.715 18.312 19.000 0.045 0.000 0.795 298 A HN 0.473 nan 8.150 nan 0.000 0.458 299 N N -0.118 118.540 118.700 -0.070 0.000 2.467 299 N HA 0.104 4.845 4.740 0.000 0.000 0.184 299 N C 0.364 175.835 175.510 -0.064 0.000 1.106 299 N CA 0.206 53.247 53.050 -0.015 0.000 0.892 299 N CB -0.202 38.340 38.487 0.091 0.000 0.969 299 N HN 0.462 nan 8.380 nan 0.000 0.454 300 L N 0.777 121.821 121.223 -0.299 0.000 2.464 300 L HA 0.054 4.395 4.340 0.000 0.000 0.264 300 L C 1.069 177.793 176.870 -0.242 0.000 1.199 300 L CA -0.356 54.231 54.840 -0.421 0.000 0.818 300 L CB 0.349 42.035 42.059 -0.622 0.000 1.102 300 L HN 0.084 nan 8.230 nan 0.000 0.473 301 D N 0.694 120.989 120.400 -0.174 0.000 2.533 301 D HA -0.037 4.604 4.640 0.000 0.000 0.236 301 D C 1.101 177.321 176.300 -0.134 0.000 1.137 301 D CA 0.373 54.310 54.000 -0.105 0.000 0.867 301 D CB 1.406 42.166 40.800 -0.066 0.000 1.170 301 D HN 0.466 nan 8.370 nan 0.000 0.474 302 L N 4.963 126.132 121.223 -0.091 0.000 2.043 302 L HA -0.252 4.088 4.340 0.000 0.000 0.212 302 L C 2.214 179.046 176.870 -0.065 0.000 1.075 302 L CA 1.962 56.754 54.840 -0.080 0.000 0.752 302 L CB -1.319 40.714 42.059 -0.044 0.000 0.891 302 L HN 0.587 nan 8.230 nan 0.000 0.432 303 N N -0.609 118.063 118.700 -0.045 0.000 2.270 303 N HA -0.152 4.589 4.740 0.000 0.000 0.181 303 N C 1.644 177.141 175.510 -0.021 0.000 1.016 303 N CA 1.397 54.435 53.050 -0.020 0.000 0.870 303 N CB -0.239 38.244 38.487 -0.006 0.000 0.979 303 N HN 0.661 nan 8.380 nan 0.000 0.431 304 D N 1.369 121.734 120.400 -0.059 0.000 2.144 304 D HA -0.106 4.534 4.640 0.000 0.000 0.200 304 D C 1.944 178.191 176.300 -0.088 0.000 0.978 304 D CA 0.784 54.743 54.000 -0.069 0.000 0.833 304 D CB -0.157 40.575 40.800 -0.113 0.000 0.961 304 D HN 0.361 nan 8.370 nan 0.000 0.470 305 Q N 0.219 119.905 119.800 -0.189 0.000 2.061 305 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 305 Q C 2.378 178.434 176.000 0.094 0.000 0.984 305 Q CA 1.056 56.736 55.803 -0.206 0.000 0.846 305 Q CB -0.051 28.500 28.738 -0.312 0.000 0.902 305 Q HN 0.183 nan 8.270 nan 0.000 0.421 306 V N 0.418 120.361 119.914 0.048 0.000 2.307 306 V HA -0.240 3.880 4.120 0.000 0.000 0.245 306 V C 2.210 178.362 176.094 0.096 0.000 1.045 306 V CA 2.150 64.493 62.300 0.071 0.000 1.024 306 V CB -0.818 31.028 31.823 0.038 0.000 0.651 306 V HN 0.424 nan 8.190 nan 0.000 0.449 307 T N 0.401 115.020 114.554 0.109 0.000 2.788 307 T HA -0.115 4.236 4.350 0.000 0.000 0.268 307 T C 1.896 176.746 174.700 0.250 0.000 1.044 307 T CA 1.410 63.627 62.100 0.195 0.000 1.139 307 T CB -0.268 68.694 68.868 0.158 0.000 0.867 307 T HN 0.271 nan 8.240 nan 0.000 0.454 308 L N 0.145 121.480 121.223 0.188 0.000 2.017 308 L HA -0.056 4.285 4.340 0.000 0.000 0.208 308 L C 2.472 179.456 176.870 0.190 0.000 1.073 308 L CA 1.241 56.207 54.840 0.210 0.000 0.745 308 L CB -0.508 41.719 42.059 0.279 0.000 0.894 308 L HN 0.261 nan 8.230 nan 0.000 0.432 309 L N -0.274 121.052 121.223 0.172 0.000 2.056 309 L HA -0.217 4.124 4.340 0.000 0.000 0.207 309 L C 2.710 179.586 176.870 0.010 0.000 1.078 309 L CA 1.168 56.053 54.840 0.075 0.000 0.749 309 L CB -0.452 41.647 42.059 0.067 0.000 0.901 309 L HN 0.232 nan 8.230 nan 0.000 0.433 310 K N -0.082 120.322 120.400 0.007 0.000 2.034 310 K HA -0.260 4.061 4.320 0.000 0.000 0.214 310 K C 1.989 178.477 176.600 -0.188 0.000 1.051 310 K CA 2.131 58.343 56.287 -0.125 0.000 0.931 310 K CB -0.295 32.102 32.500 -0.171 0.000 0.715 310 K HN 0.231 nan 8.250 nan 0.000 0.446 311 Y N -0.831 119.486 120.300 0.029 0.000 2.523 311 Y HA 0.126 4.676 4.550 0.000 0.000 0.279 311 Y C 2.183 178.100 175.900 0.029 0.000 1.139 311 Y CA 0.651 58.775 58.100 0.040 0.000 1.296 311 Y CB 0.438 38.923 38.460 0.041 0.000 1.045 311 Y HN 0.261 nan 8.280 nan 0.000 0.538 312 G N -0.617 108.256 108.800 0.121 0.000 2.656 312 G HA2 -0.077 3.884 3.960 0.000 0.000 0.211 312 G HA3 -0.077 3.884 3.960 0.000 0.000 0.211 312 G C 1.642 176.526 174.900 -0.027 0.000 1.137 312 G CA 0.773 45.905 45.100 0.053 0.000 0.802 312 G HN 0.280 nan 8.290 nan 0.000 0.527 313 V N -1.568 118.292 119.914 -0.091 0.000 2.295 313 V HA -0.194 3.926 4.120 0.000 0.000 0.246 313 V C 2.321 178.221 176.094 -0.323 0.000 1.049 313 V CA 1.467 63.633 62.300 -0.224 0.000 1.024 313 V CB -1.244 30.380 31.823 -0.333 0.000 0.648 313 V HN 0.333 nan 8.190 nan 0.000 0.447 314 Y N 1.363 121.531 120.300 -0.221 0.000 2.242 314 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 314 Y C 2.797 178.522 175.900 -0.293 0.000 1.137 314 Y CA 1.983 59.877 58.100 -0.344 0.000 1.181 314 Y CB -0.218 38.120 38.460 -0.202 0.000 0.989 314 Y HN 0.317 nan 8.280 nan 0.000 0.527 315 E N -0.097 120.111 120.200 0.015 0.000 2.051 315 E HA -0.248 4.103 4.350 0.000 0.000 0.192 315 E C 2.418 178.955 176.600 -0.104 0.000 0.991 315 E CA 0.996 57.383 56.400 -0.021 0.000 0.799 315 E CB -0.282 29.407 29.700 -0.019 0.000 0.748 315 E HN 0.480 nan 8.360 nan 0.000 0.449 316 A N 1.190 123.931 122.820 -0.132 0.000 1.902 316 A HA -0.180 4.140 4.320 0.000 0.000 0.217 316 A C 2.184 179.645 177.584 -0.204 0.000 1.181 316 A CA 1.088 53.038 52.037 -0.145 0.000 0.623 316 A CB -0.606 18.327 19.000 -0.112 0.000 0.818 316 A HN 0.141 nan 8.150 nan 0.000 0.443 317 I N -1.622 118.761 120.570 -0.312 0.000 2.163 317 I HA -0.265 3.905 4.170 0.000 0.000 0.243 317 I C 2.166 178.081 176.117 -0.338 0.000 1.085 317 I CA 1.499 62.551 61.300 -0.413 0.000 1.347 317 I CB -0.356 37.258 38.000 -0.643 0.000 1.044 317 I HN 0.306 nan 8.210 nan 0.000 0.408 318 F N 0.658 120.509 119.950 -0.165 0.000 2.325 318 F HA -0.021 4.506 4.527 0.000 0.000 0.299 318 F C 2.503 178.158 175.800 -0.241 0.000 1.090 318 F CA 0.733 58.595 58.000 -0.230 0.000 1.392 318 F CB -1.200 37.599 39.000 -0.335 0.000 1.053 318 F HN -0.014 nan 8.300 nan 0.000 0.521 319 A N 0.084 122.850 122.820 -0.090 0.000 1.858 319 A HA -0.205 4.116 4.320 0.000 0.000 0.216 319 A C 2.273 179.810 177.584 -0.079 0.000 1.190 319 A CA 1.813 53.754 52.037 -0.160 0.000 0.617 319 A CB -0.731 18.293 19.000 0.040 0.000 0.827 319 A HN 0.318 nan 8.150 nan 0.000 0.443 320 M N -1.413 118.153 119.600 -0.057 0.000 2.319 320 M HA -0.013 4.467 4.480 0.000 0.000 0.265 320 M C 2.075 178.361 176.300 -0.023 0.000 1.068 320 M CA 0.773 56.042 55.300 -0.051 0.000 1.118 320 M CB -0.265 32.207 32.600 -0.213 0.000 1.395 320 M HN 0.406 nan 8.290 nan 0.000 0.435 321 L N 0.208 121.415 121.223 -0.025 0.000 2.083 321 L HA -0.144 4.196 4.340 0.000 0.000 0.209 321 L C 2.385 179.274 176.870 0.031 0.000 1.083 321 L CA 1.701 56.542 54.840 0.002 0.000 0.752 321 L CB -0.590 41.492 42.059 0.039 0.000 0.899 321 L HN 0.171 nan 8.230 nan 0.000 0.433 322 S N -0.903 114.845 115.700 0.079 0.000 2.392 322 S HA -0.246 4.225 4.470 0.000 0.000 0.232 322 S C 2.003 176.686 174.600 0.139 0.000 1.041 322 S CA 1.541 59.821 58.200 0.134 0.000 1.026 322 S CB -0.497 62.857 63.200 0.257 0.000 0.845 322 S HN 0.589 nan 8.310 nan 0.000 0.465 323 S N 0.893 116.674 115.700 0.136 0.000 2.419 323 S HA -0.083 4.388 4.470 0.000 0.000 0.235 323 S C 1.766 176.431 174.600 0.107 0.000 1.019 323 S CA 1.321 59.596 58.200 0.126 0.000 0.982 323 S CB -0.318 62.953 63.200 0.117 0.000 0.789 323 S HN 0.641 nan 8.310 nan 0.000 0.490 324 V N -1.924 118.042 119.914 0.087 0.000 3.483 324 V HA 0.444 4.565 4.120 0.000 0.000 0.301 324 V C 0.036 176.204 176.094 0.123 0.000 1.389 324 V CA -0.173 62.188 62.300 0.102 0.000 1.101 324 V CB -0.732 31.134 31.823 0.073 0.000 0.971 324 V HN 0.265 nan 8.190 nan 0.000 0.434 325 M N 3.282 122.944 119.600 0.104 0.000 2.364 325 M HA 0.565 5.046 4.480 0.000 0.000 0.334 325 M C -0.371 176.056 176.300 0.212 0.000 1.107 325 M CA -0.315 55.056 55.300 0.118 0.000 0.988 325 M CB 1.921 34.482 32.600 -0.065 0.000 1.673 325 M HN 0.532 nan 8.290 nan 0.000 0.441 326 N N 1.456 120.350 118.700 0.324 0.000 3.091 326 N HA 0.400 5.140 4.740 0.000 0.000 0.329 326 N C -0.066 175.645 175.510 0.335 0.000 1.430 326 N CA -1.049 52.175 53.050 0.289 0.000 0.755 326 N CB 0.444 39.081 38.487 0.251 0.000 1.626 326 N HN 0.579 nan 8.380 nan 0.000 0.614 327 K N -1.621 118.913 120.400 0.223 0.000 2.283 327 K HA -0.009 4.312 4.320 0.000 0.000 0.202 327 K C -0.243 176.414 176.600 0.096 0.000 1.048 327 K CA 1.314 57.694 56.287 0.155 0.000 0.948 327 K CB -0.128 32.426 32.500 0.089 0.000 0.742 327 K HN 0.382 nan 8.250 nan 0.000 0.458 328 D N 0.473 120.988 120.400 0.193 0.000 2.346 328 D HA 0.131 4.771 4.640 0.000 0.000 0.206 328 D C 0.964 177.381 176.300 0.195 0.000 1.001 328 D CA 1.010 55.129 54.000 0.199 0.000 0.871 328 D CB 1.021 41.986 40.800 0.276 0.000 0.943 328 D HN 0.464 nan 8.370 nan 0.000 0.518 329 G N 0.271 109.214 108.800 0.238 0.000 2.404 329 G HA2 0.370 4.330 3.960 0.000 0.000 0.253 329 G HA3 0.370 4.330 3.960 0.000 0.000 0.253 329 G C -1.591 173.255 174.900 -0.089 0.000 1.253 329 G CA -0.228 44.810 45.100 -0.102 0.000 0.917 329 G HN 0.091 nan 8.290 nan 0.000 0.480 330 M N -0.670 118.557 119.600 -0.621 0.000 2.520 330 M HA 0.743 5.223 4.480 0.000 0.000 0.283 330 M C -1.272 174.907 176.300 -0.201 0.000 1.237 330 M CA -0.960 54.209 55.300 -0.218 0.000 0.885 330 M CB 1.966 34.516 32.600 -0.083 0.000 1.727 330 M HN 0.455 nan 8.290 nan 0.000 0.468 331 L N 2.916 124.206 121.223 0.113 0.000 2.426 331 L HA 0.650 4.990 4.340 0.000 0.000 0.271 331 L C 0.020 176.933 176.870 0.071 0.000 1.169 331 L CA -0.577 54.370 54.840 0.179 0.000 0.836 331 L CB 0.990 43.166 42.059 0.195 0.000 1.112 331 L HN 0.706 nan 8.230 nan 0.000 0.465 332 V N 0.001 119.963 119.914 0.081 0.000 3.167 332 V HA 0.853 4.973 4.120 0.000 0.000 0.310 332 V C 0.237 176.341 176.094 0.016 0.000 1.207 332 V CA -0.631 61.683 62.300 0.022 0.000 1.059 332 V CB 1.440 33.286 31.823 0.039 0.000 1.079 332 V HN 0.994 nan 8.190 nan 0.000 0.446 333 A N 0.221 122.987 122.820 -0.089 0.000 2.610 333 A HA -0.176 4.145 4.320 0.000 0.000 0.299 333 A C 0.398 178.017 177.584 0.058 0.000 1.487 333 A CA 1.344 53.337 52.037 -0.073 0.000 0.743 333 A CB -2.729 16.325 19.000 0.089 0.000 1.070 333 A HN 2.326 nan 8.150 nan 0.000 0.439 334 Y N -3.366 116.968 120.300 0.058 0.000 4.409 334 Y HA -0.159 4.392 4.550 0.000 0.000 0.228 334 Y C 2.032 177.969 175.900 0.062 0.000 1.108 334 Y CA 1.759 59.888 58.100 0.049 0.000 1.955 334 Y CB -1.634 36.847 38.460 0.035 0.000 1.615 334 Y HN 2.435 nan 8.280 nan 0.000 0.665 335 G N -1.069 107.821 108.800 0.149 0.000 2.175 335 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 335 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 335 G C 0.736 175.734 174.900 0.163 0.000 0.982 335 G CA 0.351 45.541 45.100 0.150 0.000 0.641 335 G HN 0.429 nan 8.290 nan 0.000 0.527 336 N N 0.930 119.735 118.700 0.176 0.000 2.412 336 N HA 0.258 4.999 4.740 0.000 0.000 0.184 336 N C 1.099 176.738 175.510 0.215 0.000 1.101 336 N CA 1.134 54.289 53.050 0.175 0.000 0.881 336 N CB 0.589 39.172 38.487 0.160 0.000 0.969 336 N HN 0.780 nan 8.380 nan 0.000 0.459 337 G N -0.457 108.479 108.800 0.226 0.000 2.569 337 G HA2 0.595 4.555 3.960 0.000 0.000 0.300 337 G HA3 0.595 4.555 3.960 0.000 0.000 0.300 337 G C -1.827 173.263 174.900 0.315 0.000 1.269 337 G CA -0.421 44.849 45.100 0.284 0.000 0.959 337 G HN 0.045 nan 8.290 nan 0.000 0.478 338 F N 1.474 121.502 119.950 0.130 0.000 2.671 338 F HA 0.560 5.087 4.527 0.001 0.000 0.332 338 F C -0.722 175.143 175.800 0.109 0.000 1.189 338 F CA -1.003 57.060 58.000 0.106 0.000 0.988 338 F CB 1.433 40.477 39.000 0.074 0.000 1.258 338 F HN 0.394 nan 8.300 nan 0.000 0.471 339 I N 6.102 126.543 120.570 -0.215 0.000 2.365 339 I HA 0.314 4.484 4.170 0.000 0.000 0.291 339 I C 0.207 176.188 176.117 -0.226 0.000 1.004 339 I CA -0.200 61.051 61.300 -0.082 0.000 1.311 339 I CB 1.220 39.269 38.000 0.081 0.000 1.401 339 I HN 0.745 nan 8.210 nan 0.000 0.491 340 T N 3.640 118.193 114.554 -0.001 0.000 2.913 340 T HA 0.195 4.545 4.350 0.000 0.000 0.297 340 T C 1.164 175.863 174.700 -0.002 0.000 1.029 340 T CA -0.371 61.736 62.100 0.012 0.000 1.104 340 T CB 1.241 70.195 68.868 0.144 0.000 0.964 340 T HN 0.798 nan 8.240 nan 0.000 0.532 341 R N 0.902 121.297 120.500 -0.174 0.000 2.091 341 R HA -0.116 4.225 4.340 0.000 0.000 0.238 341 R C 2.067 178.234 176.300 -0.221 0.000 1.136 341 R CA 1.482 57.306 56.100 -0.460 0.000 0.959 341 R CB -0.117 29.687 30.300 -0.826 0.000 0.856 341 R HN 0.743 nan 8.270 nan 0.000 0.437 342 E N -0.165 119.982 120.200 -0.088 0.000 2.107 342 E HA -0.170 4.181 4.350 0.000 0.000 0.191 342 E C 1.644 178.283 176.600 0.065 0.000 0.982 342 E CA 0.696 57.085 56.400 -0.019 0.000 0.809 342 E CB -0.286 29.422 29.700 0.012 0.000 0.756 342 E HN 0.290 nan 8.360 nan 0.000 0.459 343 F N 1.706 121.644 119.950 -0.020 0.000 2.095 343 F HA -0.185 4.342 4.527 0.001 0.000 0.298 343 F C 2.109 177.909 175.800 -0.001 0.000 1.104 343 F CA 1.199 59.200 58.000 0.001 0.000 1.232 343 F CB -0.480 38.530 39.000 0.017 0.000 0.987 343 F HN -0.076 nan 8.300 nan 0.000 0.475 344 L N 0.153 121.280 121.223 -0.160 0.000 2.083 344 L HA -0.244 4.096 4.340 0.000 0.000 0.209 344 L C 2.429 179.196 176.870 -0.171 0.000 1.083 344 L CA 1.574 56.284 54.840 -0.216 0.000 0.752 344 L CB -0.670 41.381 42.059 -0.014 0.000 0.899 344 L HN 0.061 nan 8.230 nan 0.000 0.433 345 K N -0.365 119.966 120.400 -0.116 0.000 2.362 345 K HA -0.090 4.230 4.320 0.000 0.000 0.200 345 K C 2.106 178.657 176.600 -0.081 0.000 1.046 345 K CA 1.406 57.643 56.287 -0.084 0.000 0.952 345 K CB -0.085 32.371 32.500 -0.074 0.000 0.753 345 K HN 0.372 nan 8.250 nan 0.000 0.466 346 S N 0.345 115.980 115.700 -0.108 0.000 2.593 346 S HA 0.088 4.558 4.470 0.000 0.000 0.217 346 S C 0.888 175.416 174.600 -0.120 0.000 0.966 346 S CA -0.315 57.839 58.200 -0.077 0.000 0.914 346 S CB -0.210 62.986 63.200 -0.006 0.000 0.776 346 S HN 0.057 nan 8.310 nan 0.000 0.523 347 L N 2.190 123.298 121.223 -0.191 0.000 2.476 347 L HA 0.348 4.689 4.340 0.000 0.000 0.255 347 L C 1.043 177.882 176.870 -0.053 0.000 1.218 347 L CA -0.843 53.896 54.840 -0.168 0.000 0.819 347 L CB 0.362 42.300 42.059 -0.203 0.000 1.119 347 L HN 0.383 nan 8.230 nan 0.000 0.485 348 R N 0.925 121.419 120.500 -0.010 0.000 2.582 348 R HA 0.277 4.617 4.340 0.000 0.000 0.271 348 R C -0.701 175.659 176.300 0.100 0.000 1.078 348 R CA -0.735 55.389 56.100 0.040 0.000 1.127 348 R CB 0.534 30.861 30.300 0.044 0.000 1.038 348 R HN 0.380 nan 8.270 nan 0.000 0.500 349 K N 1.936 122.358 120.400 0.037 0.000 2.414 349 K HA 0.053 4.374 4.320 0.000 0.000 0.272 349 K C -1.688 174.888 176.600 -0.039 0.000 0.993 349 K CA -1.243 55.034 56.287 -0.017 0.000 0.964 349 K CB 0.597 33.071 32.500 -0.045 0.000 0.925 349 K HN 0.572 nan 8.250 nan 0.000 0.487 350 P HA 0.017 nan 4.420 nan 0.000 0.257 350 P C 0.409 177.517 177.300 -0.320 0.000 1.281 350 P CA 0.409 63.326 63.100 -0.304 0.000 0.826 350 P CB 0.114 31.567 31.700 -0.411 0.000 1.237 351 F N 0.972 120.836 119.950 -0.144 0.000 2.234 351 F HA -0.134 4.393 4.527 0.000 0.000 0.299 351 F C 2.518 178.247 175.800 -0.118 0.000 1.087 351 F CA 1.175 59.084 58.000 -0.152 0.000 1.340 351 F CB -1.320 37.588 39.000 -0.155 0.000 1.031 351 F HN 0.098 nan 8.300 nan 0.000 0.500 352 C N -1.205 118.125 119.300 0.050 0.000 2.472 352 C HA -0.011 4.449 4.460 0.000 0.000 0.278 352 C C 1.702 176.681 174.990 -0.019 0.000 1.447 352 C CA -0.007 59.006 59.018 -0.008 0.000 1.773 352 C CB -1.101 26.622 27.740 -0.029 0.000 1.793 352 C HN 0.336 nan 8.230 nan 0.000 0.544 353 D N 1.122 121.498 120.400 -0.040 0.000 2.367 353 D HA 0.130 4.770 4.640 0.000 0.000 0.207 353 D C 2.108 178.388 176.300 -0.034 0.000 1.034 353 D CA 0.358 54.330 54.000 -0.047 0.000 0.861 353 D CB 0.071 40.823 40.800 -0.080 0.000 0.943 353 D HN 0.420 nan 8.370 nan 0.000 0.515 354 I N 0.760 121.316 120.570 -0.023 0.000 2.162 354 I HA -0.141 4.029 4.170 0.000 0.000 0.238 354 I C 2.120 178.264 176.117 0.044 0.000 1.076 354 I CA 1.010 62.314 61.300 0.007 0.000 1.353 354 I CB -0.566 37.452 38.000 0.028 0.000 1.063 354 I HN 0.005 nan 8.210 nan 0.000 0.408 355 M N 0.074 119.728 119.600 0.089 0.000 2.447 355 M HA -0.075 4.405 4.480 0.000 0.000 0.264 355 M C 2.045 178.480 176.300 0.225 0.000 1.095 355 M CA 0.943 56.321 55.300 0.130 0.000 1.125 355 M CB -1.108 31.633 32.600 0.236 0.000 1.389 355 M HN 0.157 nan 8.290 nan 0.000 0.459 356 E N 1.182 121.495 120.200 0.189 0.000 2.058 356 E HA -0.141 4.209 4.350 0.000 0.000 0.194 356 E C -0.989 175.708 176.600 0.162 0.000 0.997 356 E CA 1.799 58.317 56.400 0.197 0.000 0.801 356 E CB -1.263 28.476 29.700 0.066 0.000 0.746 356 E HN 0.212 nan 8.360 nan 0.000 0.450 357 P HA -0.109 nan 4.420 nan 0.000 0.219 357 P C 0.631 177.930 177.300 -0.003 0.000 1.146 357 P CA 1.534 64.646 63.100 0.019 0.000 0.808 357 P CB 0.080 31.755 31.700 -0.043 0.000 0.779 358 K N -1.471 118.882 120.400 -0.079 0.000 2.103 358 K HA 0.000 4.320 4.320 0.000 0.000 0.204 358 K C 1.710 178.285 176.600 -0.043 0.000 1.052 358 K CA 1.144 57.323 56.287 -0.180 0.000 0.945 358 K CB -1.092 31.183 32.500 -0.375 0.000 0.722 358 K HN 0.078 nan 8.250 nan 0.000 0.443 359 F N 1.826 121.792 119.950 0.026 0.000 2.134 359 F HA -0.214 4.313 4.527 0.000 0.000 0.299 359 F C 1.790 177.626 175.800 0.060 0.000 1.097 359 F CA 1.439 59.468 58.000 0.049 0.000 1.264 359 F CB -0.319 38.698 39.000 0.028 0.000 1.001 359 F HN 0.063 nan 8.300 nan 0.000 0.479 360 D N -0.403 120.139 120.400 0.236 0.000 2.117 360 D HA -0.225 4.415 4.640 0.000 0.000 0.197 360 D C 2.096 178.479 176.300 0.137 0.000 0.987 360 D CA 1.261 55.352 54.000 0.152 0.000 0.829 360 D CB -0.779 40.088 40.800 0.112 0.000 0.961 360 D HN 0.261 nan 8.370 nan 0.000 0.460 361 F N 1.748 121.711 119.950 0.022 0.000 2.102 361 F HA -0.135 4.392 4.527 0.001 0.000 0.298 361 F C 2.255 178.096 175.800 0.067 0.000 1.105 361 F CA 1.694 59.705 58.000 0.019 0.000 1.239 361 F CB -0.270 38.701 39.000 -0.048 0.000 0.991 361 F HN -0.064 nan 8.300 nan 0.000 0.474 362 A N 0.671 123.571 122.820 0.133 0.000 1.940 362 A HA -0.211 4.110 4.320 0.000 0.000 0.219 362 A C 2.176 179.779 177.584 0.031 0.000 1.176 362 A CA 1.994 54.081 52.037 0.084 0.000 0.631 362 A CB -0.702 18.353 19.000 0.091 0.000 0.814 362 A HN 0.454 nan 8.150 nan 0.000 0.446 363 M N -0.291 119.337 119.600 0.046 0.000 2.117 363 M HA -0.103 4.377 4.480 0.000 0.000 0.262 363 M C 1.939 178.218 176.300 -0.035 0.000 1.065 363 M CA 1.632 56.955 55.300 0.038 0.000 1.114 363 M CB -1.213 31.428 32.600 0.069 0.000 1.361 363 M HN 0.414 nan 8.290 nan 0.000 0.408 364 K N -0.848 119.498 120.400 -0.090 0.000 2.057 364 K HA -0.134 4.186 4.320 0.000 0.000 0.206 364 K C 1.954 178.432 176.600 -0.203 0.000 1.050 364 K CA 1.162 57.364 56.287 -0.140 0.000 0.935 364 K CB -0.375 32.037 32.500 -0.148 0.000 0.715 364 K HN 0.088 nan 8.250 nan 0.000 0.439 365 F N 2.759 122.407 119.950 -0.503 0.000 2.134 365 F HA -0.196 4.331 4.527 0.001 0.000 0.299 365 F C 1.699 177.343 175.800 -0.259 0.000 1.097 365 F CA 1.458 59.166 58.000 -0.487 0.000 1.264 365 F CB -0.109 38.483 39.000 -0.680 0.000 1.001 365 F HN 0.041 nan 8.300 nan 0.000 0.479 366 N N 0.440 119.092 118.700 -0.080 0.000 2.396 366 N HA -0.060 4.681 4.740 0.000 0.000 0.180 366 N C 1.892 177.322 175.510 -0.132 0.000 1.028 366 N CA 1.030 54.029 53.050 -0.084 0.000 0.893 366 N CB -0.654 37.847 38.487 0.024 0.000 0.967 366 N HN 0.359 nan 8.380 nan 0.000 0.440 367 A N 0.757 123.495 122.820 -0.136 0.000 2.070 367 A HA -0.036 4.285 4.320 0.000 0.000 0.220 367 A C 2.070 179.550 177.584 -0.172 0.000 1.159 367 A CA 0.732 52.696 52.037 -0.122 0.000 0.656 367 A CB -0.543 18.396 19.000 -0.102 0.000 0.800 367 A HN 0.241 nan 8.150 nan 0.000 0.453 368 L N -1.250 119.804 121.223 -0.281 0.000 2.478 368 L HA -0.020 4.320 4.340 0.000 0.000 0.223 368 L C 0.270 176.953 176.870 -0.313 0.000 1.140 368 L CA 0.467 55.102 54.840 -0.342 0.000 0.842 368 L CB -0.624 41.121 42.059 -0.523 0.000 0.953 368 L HN 0.451 nan 8.230 nan 0.000 0.452 369 E N 0.882 120.940 120.200 -0.236 0.000 2.269 369 E HA -0.209 4.141 4.350 0.000 0.000 0.223 369 E C -0.322 176.218 176.600 -0.099 0.000 1.244 369 E CA 0.006 56.331 56.400 -0.124 0.000 0.713 369 E CB -1.473 28.201 29.700 -0.044 0.000 1.178 369 E HN 0.430 nan 8.360 nan 0.000 0.370 370 L N 1.075 122.163 121.223 -0.224 0.000 2.452 370 L HA 0.191 4.532 4.340 0.000 0.000 0.267 370 L C 1.051 177.910 176.870 -0.018 0.000 1.188 370 L CA -0.155 54.594 54.840 -0.151 0.000 0.821 370 L CB 0.236 42.120 42.059 -0.293 0.000 1.102 370 L HN 0.184 nan 8.230 nan 0.000 0.470 371 D N -0.827 119.596 120.400 0.038 0.000 2.487 371 D HA 0.122 4.762 4.640 0.000 0.000 0.262 371 D C 0.308 176.575 176.300 -0.054 0.000 1.130 371 D CA -0.647 53.359 54.000 0.010 0.000 1.038 371 D CB 0.658 41.461 40.800 0.005 0.000 1.142 371 D HN 0.338 nan 8.370 nan 0.000 0.575 372 D N -0.661 119.711 120.400 -0.046 0.000 2.144 372 D HA -0.180 4.460 4.640 0.000 0.000 0.199 372 D C 1.989 177.964 176.300 -0.542 0.000 0.984 372 D CA 1.893 55.811 54.000 -0.136 0.000 0.834 372 D CB -0.252 40.713 40.800 0.275 0.000 0.955 372 D HN 0.496 nan 8.370 nan 0.000 0.465 373 S N 0.934 116.163 115.700 -0.786 0.000 2.383 373 S HA -0.174 4.296 4.470 0.000 0.000 0.229 373 S C 1.496 175.790 174.600 -0.510 0.000 1.030 373 S CA 1.161 58.716 58.200 -1.075 0.000 1.002 373 S CB -0.089 62.609 63.200 -0.837 0.000 0.829 373 S HN 0.081 nan 8.310 nan 0.000 0.467 374 D N 1.842 122.130 120.400 -0.187 0.000 2.103 374 D HA 0.073 4.714 4.640 0.000 0.000 0.199 374 D C 2.043 178.313 176.300 -0.050 0.000 0.978 374 D CA 1.224 55.210 54.000 -0.024 0.000 0.829 374 D CB -0.421 40.410 40.800 0.051 0.000 0.981 374 D HN 0.476 nan 8.370 nan 0.000 0.464 375 I N 1.710 122.212 120.570 -0.112 0.000 2.286 375 I HA -0.261 3.909 4.170 0.000 0.000 0.248 375 I C 2.611 178.653 176.117 -0.125 0.000 1.115 375 I CA 1.089 62.379 61.300 -0.017 0.000 1.392 375 I CB -0.352 37.640 38.000 -0.012 0.000 1.065 375 I HN -0.020 nan 8.210 nan 0.000 0.418 376 S N 1.555 116.967 115.700 -0.480 0.000 2.370 376 S HA -0.176 4.294 4.470 0.000 0.000 0.226 376 S C 1.988 176.651 174.600 0.106 0.000 1.033 376 S CA 1.173 59.167 58.200 -0.344 0.000 1.011 376 S CB -0.934 62.075 63.200 -0.317 0.000 0.852 376 S HN 0.437 nan 8.310 nan 0.000 0.457 377 L N -0.584 120.666 121.223 0.044 0.000 2.109 377 L HA 0.102 4.442 4.340 0.000 0.000 0.207 377 L C 2.509 179.509 176.870 0.215 0.000 1.086 377 L CA 1.301 56.211 54.840 0.117 0.000 0.760 377 L CB -0.606 41.469 42.059 0.027 0.000 0.910 377 L HN 0.268 nan 8.230 nan 0.000 0.437 378 F N 0.449 120.452 119.950 0.088 0.000 2.102 378 F HA -0.203 4.324 4.527 0.001 0.000 0.298 378 F C 2.268 178.155 175.800 0.145 0.000 1.105 378 F CA 1.528 59.612 58.000 0.140 0.000 1.239 378 F CB -0.337 38.769 39.000 0.177 0.000 0.991 378 F HN -0.256 nan 8.300 nan 0.000 0.474 379 V N 0.504 120.495 119.914 0.128 0.000 2.343 379 V HA -0.306 3.815 4.120 0.000 0.000 0.247 379 V C 2.755 178.954 176.094 0.175 0.000 1.051 379 V CA 1.734 64.075 62.300 0.068 0.000 1.036 379 V CB -1.632 30.246 31.823 0.093 0.000 0.654 379 V HN 0.482 nan 8.190 nan 0.000 0.451 380 A N 0.078 123.076 122.820 0.297 0.000 1.908 380 A HA -0.168 4.152 4.320 0.000 0.000 0.218 380 A C 2.421 180.046 177.584 0.069 0.000 1.181 380 A CA 2.256 54.404 52.037 0.185 0.000 0.627 380 A CB -0.778 18.314 19.000 0.153 0.000 0.818 380 A HN 0.587 nan 8.150 nan 0.000 0.445 381 A N -0.256 122.593 122.820 0.048 0.000 1.930 381 A HA -0.031 4.289 4.320 0.000 0.000 0.217 381 A C 2.108 179.662 177.584 -0.051 0.000 1.175 381 A CA 1.386 53.435 52.037 0.021 0.000 0.627 381 A CB -0.571 18.466 19.000 0.061 0.000 0.815 381 A HN 0.500 nan 8.150 nan 0.000 0.443 382 I N -0.346 120.127 120.570 -0.163 0.000 2.163 382 I HA -0.285 3.885 4.170 0.000 0.000 0.243 382 I C 2.300 178.391 176.117 -0.044 0.000 1.085 382 I CA 1.510 62.709 61.300 -0.167 0.000 1.347 382 I CB -0.315 37.528 38.000 -0.263 0.000 1.044 382 I HN 0.311 nan 8.210 nan 0.000 0.408 383 I N -0.035 120.529 120.570 -0.009 0.000 2.202 383 I HA -0.228 3.942 4.170 0.000 0.000 0.242 383 I C 1.047 177.211 176.117 0.078 0.000 1.091 383 I CA 0.742 62.056 61.300 0.023 0.000 1.368 383 I CB -0.220 37.760 38.000 -0.034 0.000 1.058 383 I HN 0.254 nan 8.210 nan 0.000 0.410 384 C N 1.631 120.975 119.300 0.073 0.000 2.484 384 C HA 0.313 4.773 4.460 0.000 0.000 0.494 384 C C 0.470 175.504 174.990 0.073 0.000 1.052 384 C CA -1.176 57.908 59.018 0.110 0.000 1.307 384 C CB -1.482 26.325 27.740 0.111 0.000 1.464 384 C HN 0.506 nan 8.230 nan 0.000 0.564 385 C N 1.532 120.870 119.300 0.064 0.000 2.322 385 C HA 0.638 5.098 4.460 0.000 0.000 0.324 385 C C 1.576 176.583 174.990 0.029 0.000 1.249 385 C CA -0.087 58.956 59.018 0.042 0.000 1.453 385 C CB 0.016 27.774 27.740 0.031 0.000 2.145 385 C HN 0.937 nan 8.230 nan 0.000 0.466 386 G N 2.875 111.690 108.800 0.025 0.000 2.744 386 G HA2 -0.046 3.915 3.960 0.000 0.000 0.211 386 G HA3 -0.046 3.915 3.960 0.000 0.000 0.211 386 G C 0.930 175.825 174.900 -0.008 0.000 1.143 386 G CA 0.503 45.610 45.100 0.012 0.000 0.788 386 G HN 0.837 nan 8.290 nan 0.000 0.534 387 D N 0.253 120.644 120.400 -0.014 0.000 2.317 387 D HA 0.011 4.651 4.640 0.000 0.000 0.211 387 D C 1.114 177.362 176.300 -0.087 0.000 0.966 387 D CA 0.225 54.205 54.000 -0.035 0.000 0.876 387 D CB 0.199 40.987 40.800 -0.020 0.000 0.927 387 D HN 0.071 nan 8.370 nan 0.000 0.519 388 R N 1.853 122.286 120.500 -0.112 0.000 2.643 388 R HA 0.189 4.529 4.340 0.000 0.000 0.270 388 R C -2.055 174.075 176.300 -0.283 0.000 1.061 388 R CA -1.479 54.468 56.100 -0.256 0.000 1.107 388 R CB -0.841 29.341 30.300 -0.196 0.000 0.999 388 R HN 0.097 nan 8.270 nan 0.000 0.460 389 P HA 0.142 nan 4.420 nan 0.000 0.277 389 P C 0.316 177.514 177.300 -0.170 0.000 1.240 389 P CA -0.129 62.806 63.100 -0.274 0.000 0.798 389 P CB 0.752 32.287 31.700 -0.276 0.000 0.979 390 G N 0.966 109.727 108.800 -0.064 0.000 2.143 390 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 390 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 390 G C -0.111 174.786 174.900 -0.004 0.000 0.991 390 G CA -0.213 44.883 45.100 -0.006 0.000 0.689 390 G HN 0.471 nan 8.290 nan 0.000 0.522 391 L N 0.406 121.613 121.223 -0.027 0.000 2.360 391 L HA 0.362 4.703 4.340 0.000 0.000 0.276 391 L C 2.014 178.877 176.870 -0.012 0.000 1.121 391 L CA -0.729 54.099 54.840 -0.019 0.000 0.845 391 L CB 0.856 42.898 42.059 -0.028 0.000 1.143 391 L HN 0.095 nan 8.230 nan 0.000 0.452 392 L N 2.325 123.542 121.223 -0.010 0.000 2.084 392 L HA 0.022 4.363 4.340 0.000 0.000 0.202 392 L C 0.951 177.821 176.870 0.001 0.000 1.074 392 L CA 0.834 55.671 54.840 -0.005 0.000 0.757 392 L CB -0.196 41.860 42.059 -0.006 0.000 0.918 392 L HN 0.614 nan 8.230 nan 0.000 0.444 393 N N -0.095 118.605 118.700 0.000 0.000 2.816 393 N HA 0.165 4.905 4.740 0.000 0.000 0.236 393 N C 0.488 176.013 175.510 0.026 0.000 1.076 393 N CA -0.066 52.999 53.050 0.024 0.000 0.902 393 N CB 1.344 39.865 38.487 0.057 0.000 1.149 393 N HN -0.163 nan 8.380 nan 0.000 0.506 394 V N 1.812 121.737 119.914 0.020 0.000 2.427 394 V HA -0.073 4.047 4.120 0.000 0.000 0.248 394 V C 2.334 178.452 176.094 0.041 0.000 1.051 394 V CA 2.147 64.458 62.300 0.019 0.000 1.048 394 V CB -0.794 31.034 31.823 0.009 0.000 0.666 394 V HN 0.645 nan 8.190 nan 0.000 0.456 395 G N -0.872 107.957 108.800 0.049 0.000 2.491 395 G HA2 -0.361 3.600 3.960 0.000 0.000 0.218 395 G HA3 -0.361 3.600 3.960 0.000 0.000 0.218 395 G C 1.492 176.453 174.900 0.101 0.000 1.180 395 G CA 1.392 46.525 45.100 0.056 0.000 0.774 395 G HN 0.645 nan 8.290 nan 0.000 0.562 396 H N 0.118 119.183 119.070 -0.009 0.000 2.352 396 H HA -0.029 4.527 4.556 0.000 0.000 0.299 396 H C 2.641 177.967 175.328 -0.004 0.000 1.097 396 H CA 1.199 57.240 56.048 -0.011 0.000 1.311 396 H CB -0.019 29.727 29.762 -0.025 0.000 1.377 396 H HN 0.395 nan 8.280 nan 0.000 0.504 397 I N 0.613 121.233 120.570 0.084 0.000 2.286 397 I HA -0.201 3.969 4.170 0.000 0.000 0.245 397 I C 2.324 178.476 176.117 0.059 0.000 1.104 397 I CA 1.158 62.468 61.300 0.017 0.000 1.397 397 I CB -0.217 37.774 38.000 -0.016 0.000 1.072 397 I HN 0.368 nan 8.210 nan 0.000 0.417 398 E N 0.959 121.197 120.200 0.063 0.000 2.085 398 E HA -0.249 4.101 4.350 0.000 0.000 0.194 398 E C 2.161 178.803 176.600 0.069 0.000 0.994 398 E CA 1.240 57.676 56.400 0.059 0.000 0.801 398 E CB -0.006 29.723 29.700 0.048 0.000 0.743 398 E HN 0.444 nan 8.360 nan 0.000 0.453 399 K N 0.334 120.782 120.400 0.081 0.000 2.025 399 K HA -0.115 4.205 4.320 0.000 0.000 0.207 399 K C 2.248 178.902 176.600 0.089 0.000 1.049 399 K CA 1.191 57.523 56.287 0.076 0.000 0.933 399 K CB -0.188 32.353 32.500 0.069 0.000 0.714 399 K HN 0.117 nan 8.250 nan 0.000 0.438 400 M N 1.488 121.158 119.600 0.118 0.000 2.082 400 M HA -0.322 4.158 4.480 0.000 0.000 0.258 400 M C 2.422 178.776 176.300 0.091 0.000 1.069 400 M CA 1.821 57.184 55.300 0.106 0.000 1.102 400 M CB -0.096 32.563 32.600 0.097 0.000 1.336 400 M HN 0.109 nan 8.290 nan 0.000 0.404 401 Q N 0.287 120.138 119.800 0.086 0.000 2.050 401 Q HA -0.278 4.063 4.340 0.000 0.000 0.202 401 Q C 1.959 178.018 176.000 0.099 0.000 0.980 401 Q CA 2.234 58.090 55.803 0.089 0.000 0.840 401 Q CB -0.463 28.323 28.738 0.080 0.000 0.898 401 Q HN 0.751 nan 8.270 nan 0.000 0.424 402 E N -0.462 119.791 120.200 0.089 0.000 2.086 402 E HA -0.235 4.115 4.350 0.000 0.000 0.200 402 E C 1.836 178.497 176.600 0.102 0.000 1.012 402 E CA 1.619 58.071 56.400 0.087 0.000 0.812 402 E CB -0.574 29.159 29.700 0.055 0.000 0.743 402 E HN 0.514 nan 8.360 nan 0.000 0.453 403 G N 1.418 110.275 108.800 0.094 0.000 2.421 403 G HA2 -0.209 3.752 3.960 0.000 0.000 0.216 403 G HA3 -0.209 3.752 3.960 0.000 0.000 0.216 403 G C 1.741 176.714 174.900 0.123 0.000 1.171 403 G CA 1.060 46.226 45.100 0.110 0.000 0.775 403 G HN 0.308 nan 8.290 nan 0.000 0.543 404 I N 0.381 121.013 120.570 0.104 0.000 2.252 404 I HA -0.137 4.033 4.170 0.000 0.000 0.245 404 I C 2.734 178.915 176.117 0.107 0.000 1.102 404 I CA 0.524 61.881 61.300 0.094 0.000 1.385 404 I CB -0.230 37.823 38.000 0.088 0.000 1.064 404 I HN 0.018 nan 8.210 nan 0.000 0.414 405 V N 0.316 120.312 119.914 0.137 0.000 2.515 405 V HA -0.293 3.827 4.120 0.000 0.000 0.250 405 V C 2.455 178.580 176.094 0.052 0.000 1.058 405 V CA 2.045 64.445 62.300 0.167 0.000 1.064 405 V CB -0.937 31.034 31.823 0.245 0.000 0.675 405 V HN 0.466 nan 8.190 nan 0.000 0.461 406 H N 0.053 119.109 119.070 -0.023 0.000 2.299 406 H HA -0.129 4.428 4.556 0.000 0.000 0.302 406 H C 2.253 177.532 175.328 -0.082 0.000 1.078 406 H CA 2.196 58.198 56.048 -0.076 0.000 1.323 406 H CB -0.366 29.379 29.762 -0.027 0.000 1.381 406 H HN 0.134 nan 8.280 nan 0.000 0.498 407 V N 0.234 120.082 119.914 -0.110 0.000 2.392 407 V HA -0.167 3.953 4.120 0.000 0.000 0.249 407 V C 2.410 178.445 176.094 -0.097 0.000 1.059 407 V CA 1.875 64.095 62.300 -0.133 0.000 1.051 407 V CB -0.694 31.114 31.823 -0.026 0.000 0.658 407 V HN 0.481 nan 8.190 nan 0.000 0.455 408 L N 0.774 121.963 121.223 -0.057 0.000 1.994 408 L HA -0.122 4.218 4.340 0.000 0.000 0.208 408 L C 2.604 179.413 176.870 -0.102 0.000 1.071 408 L CA 2.671 57.515 54.840 0.006 0.000 0.745 408 L CB -1.049 41.089 42.059 0.131 0.000 0.892 408 L HN 0.359 nan 8.230 nan 0.000 0.431 409 R N -0.580 119.664 120.500 -0.426 0.000 2.080 409 R HA -0.175 4.166 4.340 0.000 0.000 0.236 409 R C 2.328 178.439 176.300 -0.315 0.000 1.137 409 R CA 2.192 57.889 56.100 -0.672 0.000 0.943 409 R CB -0.463 29.183 30.300 -1.091 0.000 0.846 409 R HN 0.480 nan 8.270 nan 0.000 0.431 410 L N -0.772 120.270 121.223 -0.302 0.000 2.083 410 L HA -0.200 4.140 4.340 0.000 0.000 0.209 410 L C 2.581 179.386 176.870 -0.109 0.000 1.083 410 L CA 1.712 56.422 54.840 -0.217 0.000 0.752 410 L CB -0.612 41.273 42.059 -0.289 0.000 0.899 410 L HN 0.413 nan 8.230 nan 0.000 0.433 411 H N 0.230 119.216 119.070 -0.140 0.000 2.357 411 H HA -0.110 4.446 4.556 0.001 0.000 0.301 411 H C 2.202 177.504 175.328 -0.042 0.000 1.082 411 H CA 1.459 57.457 56.048 -0.083 0.000 1.342 411 H CB 0.054 29.777 29.762 -0.066 0.000 1.389 411 H HN 0.144 nan 8.280 nan 0.000 0.511 412 L N 0.220 121.449 121.223 0.011 0.000 2.131 412 L HA -0.178 4.162 4.340 0.000 0.000 0.210 412 L C 2.718 179.579 176.870 -0.014 0.000 1.092 412 L CA 1.588 56.456 54.840 0.046 0.000 0.759 412 L CB -0.489 41.621 42.059 0.085 0.000 0.903 412 L HN 0.482 nan 8.230 nan 0.000 0.435 413 Q N 0.201 119.955 119.800 -0.077 0.000 2.079 413 Q HA -0.216 4.125 4.340 0.000 0.000 0.200 413 Q C 2.345 178.274 176.000 -0.118 0.000 0.974 413 Q CA 2.214 57.959 55.803 -0.096 0.000 0.840 413 Q CB 0.022 28.692 28.738 -0.113 0.000 0.898 413 Q HN 0.563 nan 8.270 nan 0.000 0.430 414 S N -0.192 115.411 115.700 -0.162 0.000 2.395 414 S HA -0.083 4.388 4.470 0.000 0.000 0.225 414 S C 1.647 176.101 174.600 -0.244 0.000 1.027 414 S CA 1.169 59.259 58.200 -0.184 0.000 0.965 414 S CB -0.260 62.830 63.200 -0.182 0.000 0.812 414 S HN 0.396 nan 8.310 nan 0.000 0.482 415 N N 1.159 119.650 118.700 -0.349 0.000 2.395 415 N HA -0.003 4.737 4.740 0.000 0.000 0.175 415 N C -0.017 175.157 175.510 -0.561 0.000 1.029 415 N CA 0.675 53.445 53.050 -0.467 0.000 0.897 415 N CB -0.049 38.067 38.487 -0.619 0.000 0.991 415 N HN 0.566 nan 8.380 nan 0.000 0.441 416 H N -0.502 118.469 119.070 -0.164 0.000 2.336 416 H HA 0.252 4.809 4.556 0.001 0.000 0.230 416 H C -1.823 173.441 175.328 -0.107 0.000 1.426 416 H CA -1.297 54.681 56.048 -0.118 0.000 1.359 416 H CB 1.371 31.070 29.762 -0.104 0.000 1.555 416 H HN 0.281 nan 8.280 nan 0.000 0.512 417 P HA -0.136 nan 4.420 nan 0.000 0.222 417 P C 1.046 178.323 177.300 -0.038 0.000 1.147 417 P CA 0.988 64.053 63.100 -0.057 0.000 0.790 417 P CB 0.334 31.991 31.700 -0.072 0.000 0.780 418 D N -0.796 119.595 120.400 -0.016 0.000 2.348 418 D HA -0.085 4.555 4.640 0.000 0.000 0.216 418 D C 0.046 176.351 176.300 0.009 0.000 0.970 418 D CA 0.611 54.609 54.000 -0.003 0.000 0.889 418 D CB -0.586 40.215 40.800 0.002 0.000 0.912 418 D HN 0.118 nan 8.370 nan 0.000 0.524 419 D N -0.438 119.969 120.400 0.012 0.000 2.330 419 D HA 0.137 4.777 4.640 0.000 0.000 0.249 419 D C 0.105 176.379 176.300 -0.044 0.000 1.306 419 D CA -0.661 53.344 54.000 0.007 0.000 0.956 419 D CB 0.527 41.335 40.800 0.013 0.000 1.261 419 D HN -0.134 nan 8.370 nan 0.000 0.544 420 I N 2.293 122.768 120.570 -0.158 0.000 3.001 420 I HA 0.127 4.297 4.170 0.000 0.000 0.268 420 I C 0.659 176.503 176.117 -0.455 0.000 1.267 420 I CA 0.826 61.923 61.300 -0.337 0.000 1.472 420 I CB -0.152 37.561 38.000 -0.478 0.000 1.089 420 I HN 0.324 nan 8.210 nan 0.000 0.468 421 F N -1.121 118.846 119.950 0.028 0.000 2.730 421 F HA 0.155 4.682 4.527 0.000 0.000 0.295 421 F C 1.547 177.353 175.800 0.011 0.000 1.143 421 F CA -0.281 57.739 58.000 0.033 0.000 1.367 421 F CB 0.006 39.014 39.000 0.013 0.000 0.970 421 F HN 0.002 nan 8.300 nan 0.000 0.514 422 L N -0.035 121.244 121.223 0.094 0.000 2.093 422 L HA -0.132 4.208 4.340 0.000 0.000 0.208 422 L C 2.222 179.127 176.870 0.060 0.000 1.085 422 L CA 1.739 56.584 54.840 0.008 0.000 0.755 422 L CB -0.868 41.127 42.059 -0.106 0.000 0.904 422 L HN 0.250 nan 8.230 nan 0.000 0.435 423 F N 1.533 121.480 119.950 -0.005 0.000 2.069 423 F HA -0.100 4.427 4.527 0.000 0.000 0.298 423 F C -0.571 175.274 175.800 0.075 0.000 1.113 423 F CA 1.504 59.525 58.000 0.036 0.000 1.214 423 F CB -1.920 37.107 39.000 0.046 0.000 0.978 423 F HN 0.157 nan 8.300 nan 0.000 0.474 424 P HA -0.201 nan 4.420 nan 0.000 0.216 424 P C 1.354 178.584 177.300 -0.117 0.000 1.153 424 P CA 2.265 65.262 63.100 -0.172 0.000 0.858 424 P CB -0.177 31.550 31.700 0.045 0.000 0.789 425 K N -0.658 119.712 120.400 -0.050 0.000 2.057 425 K HA -0.099 4.222 4.320 0.000 0.000 0.207 425 K C 2.152 178.712 176.600 -0.067 0.000 1.049 425 K CA 1.126 57.379 56.287 -0.056 0.000 0.931 425 K CB -0.755 31.706 32.500 -0.064 0.000 0.714 425 K HN 0.174 nan 8.250 nan 0.000 0.440 426 L N 0.959 122.129 121.223 -0.089 0.000 2.093 426 L HA -0.170 4.170 4.340 0.000 0.000 0.208 426 L C 2.264 179.199 176.870 0.108 0.000 1.085 426 L CA 0.875 55.690 54.840 -0.043 0.000 0.755 426 L CB -0.281 41.750 42.059 -0.047 0.000 0.904 426 L HN 0.202 nan 8.230 nan 0.000 0.435 427 L N -0.896 120.297 121.223 -0.050 0.000 2.079 427 L HA -0.272 4.068 4.340 0.000 0.000 0.210 427 L C 2.615 179.519 176.870 0.057 0.000 1.081 427 L CA 1.322 56.146 54.840 -0.026 0.000 0.752 427 L CB -0.508 41.418 42.059 -0.222 0.000 0.896 427 L HN 0.359 nan 8.230 nan 0.000 0.433 428 Q N -0.260 119.560 119.800 0.034 0.000 2.084 428 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 428 Q C 2.237 178.330 176.000 0.155 0.000 0.978 428 Q CA 1.202 57.046 55.803 0.068 0.000 0.844 428 Q CB 0.021 28.779 28.738 0.032 0.000 0.898 428 Q HN 0.282 nan 8.270 nan 0.000 0.426 429 K N 0.417 120.943 120.400 0.210 0.000 2.147 429 K HA -0.121 4.199 4.320 0.000 0.000 0.205 429 K C 1.836 178.735 176.600 0.499 0.000 1.049 429 K CA 1.040 57.562 56.287 0.391 0.000 0.936 429 K CB -0.292 32.459 32.500 0.418 0.000 0.722 429 K HN 0.309 nan 8.250 nan 0.000 0.446 430 M N 0.185 120.052 119.600 0.445 0.000 2.117 430 M HA -0.166 4.314 4.480 0.000 0.000 0.262 430 M C 2.052 178.461 176.300 0.181 0.000 1.065 430 M CA 1.694 57.191 55.300 0.328 0.000 1.114 430 M CB -0.103 32.645 32.600 0.247 0.000 1.361 430 M HN 0.157 nan 8.290 nan 0.000 0.408 431 A N 0.084 122.997 122.820 0.155 0.000 1.898 431 A HA -0.178 4.142 4.320 0.000 0.000 0.216 431 A C 1.598 179.250 177.584 0.114 0.000 1.181 431 A CA 1.949 54.049 52.037 0.106 0.000 0.620 431 A CB -0.811 18.238 19.000 0.082 0.000 0.819 431 A HN 0.482 nan 8.150 nan 0.000 0.442 432 D N 0.195 120.698 120.400 0.172 0.000 2.123 432 D HA -0.141 4.500 4.640 0.000 0.000 0.196 432 D C 1.876 178.230 176.300 0.089 0.000 0.992 432 D CA 0.966 55.082 54.000 0.193 0.000 0.833 432 D CB -0.389 40.625 40.800 0.356 0.000 0.954 432 D HN 0.441 nan 8.370 nan 0.000 0.455 433 L N 0.178 121.431 121.223 0.049 0.000 2.083 433 L HA -0.147 4.194 4.340 0.000 0.000 0.209 433 L C 2.625 179.467 176.870 -0.046 0.000 1.083 433 L CA 0.933 55.682 54.840 -0.151 0.000 0.752 433 L CB -0.177 41.820 42.059 -0.103 0.000 0.899 433 L HN -0.029 nan 8.230 nan 0.000 0.433 434 R N -0.755 119.758 120.500 0.022 0.000 2.081 434 R HA -0.218 4.123 4.340 0.000 0.000 0.235 434 R C 2.529 178.853 176.300 0.041 0.000 1.131 434 R CA 1.891 58.018 56.100 0.045 0.000 0.960 434 R CB -0.227 30.104 30.300 0.052 0.000 0.856 434 R HN 0.184 nan 8.270 nan 0.000 0.436 435 Q N 0.339 120.156 119.800 0.028 0.000 2.079 435 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 435 Q C 2.137 178.135 176.000 -0.003 0.000 0.974 435 Q CA 1.540 57.356 55.803 0.021 0.000 0.840 435 Q CB -0.552 28.203 28.738 0.027 0.000 0.898 435 Q HN 0.507 nan 8.270 nan 0.000 0.430 436 L N 0.078 121.272 121.223 -0.047 0.000 2.042 436 L HA -0.097 4.243 4.340 0.000 0.000 0.210 436 L C 2.433 179.266 176.870 -0.062 0.000 1.076 436 L CA 1.990 56.756 54.840 -0.123 0.000 0.749 436 L CB -0.596 41.284 42.059 -0.298 0.000 0.893 436 L HN 0.288 nan 8.230 nan 0.000 0.432 437 V N -1.241 118.695 119.914 0.037 0.000 2.379 437 V HA -0.250 3.870 4.120 0.000 0.000 0.245 437 V C 2.432 178.609 176.094 0.137 0.000 1.044 437 V CA 2.010 64.409 62.300 0.166 0.000 1.036 437 V CB -0.776 31.166 31.823 0.199 0.000 0.664 437 V HN 0.517 nan 8.190 nan 0.000 0.453 438 T N -0.276 114.331 114.554 0.088 0.000 2.635 438 T HA -0.306 4.045 4.350 0.000 0.000 0.267 438 T C 1.870 176.587 174.700 0.028 0.000 1.040 438 T CA 2.125 64.264 62.100 0.065 0.000 1.156 438 T CB -0.290 68.608 68.868 0.049 0.000 0.863 438 T HN 0.651 nan 8.240 nan 0.000 0.430 439 E N -0.101 120.105 120.200 0.011 0.000 2.085 439 E HA -0.280 4.070 4.350 0.000 0.000 0.194 439 E C 2.139 178.719 176.600 -0.033 0.000 0.994 439 E CA 1.522 57.908 56.400 -0.023 0.000 0.801 439 E CB -0.173 29.507 29.700 -0.032 0.000 0.743 439 E HN 0.627 nan 8.360 nan 0.000 0.453 440 H N -0.009 119.007 119.070 -0.089 0.000 2.352 440 H HA -0.062 4.495 4.556 0.001 0.000 0.299 440 H C 1.781 177.036 175.328 -0.122 0.000 1.097 440 H CA 2.160 58.154 56.048 -0.091 0.000 1.311 440 H CB -0.315 29.444 29.762 -0.004 0.000 1.377 440 H HN 0.264 nan 8.280 nan 0.000 0.504 441 A N 0.389 123.140 122.820 -0.114 0.000 1.902 441 A HA -0.241 4.079 4.320 0.000 0.000 0.217 441 A C 2.307 179.703 177.584 -0.313 0.000 1.181 441 A CA 1.816 53.707 52.037 -0.243 0.000 0.623 441 A CB -0.614 18.396 19.000 0.016 0.000 0.818 441 A HN 0.660 nan 8.150 nan 0.000 0.443 442 Q N -0.437 119.248 119.800 -0.192 0.000 2.061 442 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 442 Q C 2.129 177.985 176.000 -0.240 0.000 0.984 442 Q CA 1.661 57.359 55.803 -0.176 0.000 0.846 442 Q CB -0.395 28.274 28.738 -0.115 0.000 0.902 442 Q HN 0.687 nan 8.270 nan 0.000 0.421 443 L N -0.110 120.947 121.223 -0.276 0.000 2.046 443 L HA -0.188 4.152 4.340 0.000 0.000 0.208 443 L C 2.371 178.992 176.870 -0.415 0.000 1.077 443 L CA 0.762 55.412 54.840 -0.318 0.000 0.747 443 L CB -0.483 41.404 42.059 -0.286 0.000 0.896 443 L HN 0.097 nan 8.230 nan 0.000 0.432 444 V N -0.862 118.733 119.914 -0.531 0.000 2.407 444 V HA -0.253 3.867 4.120 0.000 0.000 0.248 444 V C 2.540 178.399 176.094 -0.392 0.000 1.055 444 V CA 1.417 63.400 62.300 -0.528 0.000 1.049 444 V CB -0.480 30.901 31.823 -0.737 0.000 0.662 444 V HN 0.461 nan 8.190 nan 0.000 0.455 445 Q N -0.542 119.041 119.800 -0.363 0.000 2.167 445 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 445 Q C 2.224 178.105 176.000 -0.198 0.000 0.970 445 Q CA 1.492 57.150 55.803 -0.242 0.000 0.855 445 Q CB -0.230 28.389 28.738 -0.199 0.000 0.911 445 Q HN 0.611 nan 8.270 nan 0.000 0.438 446 I N 0.308 120.741 120.570 -0.228 0.000 2.226 446 I HA -0.278 3.892 4.170 0.000 0.000 0.245 446 I C 2.153 178.124 176.117 -0.242 0.000 1.100 446 I CA 0.887 62.059 61.300 -0.212 0.000 1.374 446 I CB -0.262 37.605 38.000 -0.222 0.000 1.057 446 I HN 0.126 nan 8.210 nan 0.000 0.413 447 I N 0.396 120.766 120.570 -0.333 0.000 2.208 447 I HA -0.294 3.876 4.170 0.000 0.000 0.245 447 I C 2.456 178.469 176.117 -0.174 0.000 1.097 447 I CA 1.232 62.310 61.300 -0.370 0.000 1.363 447 I CB -0.464 37.179 38.000 -0.595 0.000 1.051 447 I HN 0.170 nan 8.210 nan 0.000 0.413 448 K N 1.079 121.403 120.400 -0.127 0.000 2.148 448 K HA -0.091 4.229 4.320 0.000 0.000 0.204 448 K C 1.833 178.409 176.600 -0.040 0.000 1.050 448 K CA 1.190 57.453 56.287 -0.040 0.000 0.942 448 K CB -0.088 32.390 32.500 -0.037 0.000 0.724 448 K HN 0.394 nan 8.250 nan 0.000 0.446 449 K N -0.095 120.262 120.400 -0.073 0.000 2.367 449 K HA 0.017 4.337 4.320 0.000 0.000 0.194 449 K C 1.393 177.961 176.600 -0.054 0.000 1.027 449 K CA 0.973 57.226 56.287 -0.057 0.000 1.075 449 K CB 0.631 33.092 32.500 -0.066 0.000 0.845 449 K HN 0.194 nan 8.250 nan 0.000 0.529 450 T N -2.529 111.983 114.554 -0.070 0.000 2.986 450 T HA 0.161 4.511 4.350 0.000 0.000 0.264 450 T C 0.176 174.854 174.700 -0.036 0.000 0.964 450 T CA -0.424 61.639 62.100 -0.062 0.000 0.895 450 T CB 0.479 69.291 68.868 -0.092 0.000 1.163 450 T HN -0.190 nan 8.240 nan 0.000 0.517 451 E N 1.627 121.812 120.200 -0.024 0.000 2.165 451 E HA 0.516 4.866 4.350 0.000 0.000 0.266 451 E C 0.052 176.693 176.600 0.068 0.000 0.889 451 E CA -0.291 56.133 56.400 0.039 0.000 0.756 451 E CB 2.075 31.820 29.700 0.074 0.000 1.131 451 E HN 0.159 nan 8.360 nan 0.000 0.411 452 S N 1.872 117.614 115.700 0.069 0.000 2.371 452 S HA -0.125 4.345 4.470 0.000 0.000 0.224 452 S C 1.146 175.799 174.600 0.089 0.000 1.029 452 S CA 0.863 59.102 58.200 0.065 0.000 0.978 452 S CB 0.112 63.342 63.200 0.049 0.000 0.833 452 S HN 0.418 nan 8.310 nan 0.000 0.466 453 D N 0.968 121.431 120.400 0.105 0.000 2.349 453 D HA 0.302 4.942 4.640 0.000 0.000 0.214 453 D C 0.146 176.557 176.300 0.185 0.000 1.063 453 D CA -0.086 53.987 54.000 0.121 0.000 0.847 453 D CB 0.134 40.988 40.800 0.089 0.000 0.933 453 D HN 0.291 nan 8.370 nan 0.000 0.513 454 A N 0.546 123.500 122.820 0.224 0.000 2.391 454 A HA 0.671 4.991 4.320 0.000 0.000 0.316 454 A C 0.277 178.105 177.584 0.406 0.000 1.381 454 A CA -0.382 51.871 52.037 0.359 0.000 0.998 454 A CB 0.032 19.294 19.000 0.436 0.000 1.147 454 A HN 0.190 nan 8.150 nan 0.000 0.545 455 A N 2.278 125.376 122.820 0.464 0.000 2.293 455 A HA 0.675 4.995 4.320 0.000 0.000 0.302 455 A C -0.517 177.206 177.584 0.233 0.000 1.119 455 A CA -0.432 51.780 52.037 0.292 0.000 0.823 455 A CB 0.565 19.657 19.000 0.154 0.000 1.097 455 A HN 1.143 nan 8.150 nan 0.000 0.491 456 L N 2.105 123.423 121.223 0.158 0.000 2.305 456 L HA 0.295 4.636 4.340 0.000 0.000 0.284 456 L C 0.318 177.255 176.870 0.111 0.000 1.013 456 L CA -0.371 54.552 54.840 0.139 0.000 0.819 456 L CB 0.965 43.153 42.059 0.214 0.000 1.227 456 L HN 0.833 nan 8.230 nan 0.000 0.417 457 H N 6.972 126.042 119.070 0.001 0.000 3.140 457 H HA 0.014 4.570 4.556 0.001 0.000 0.316 457 H C -1.775 173.572 175.328 0.030 0.000 0.986 457 H CA -0.401 55.643 56.048 -0.007 0.000 1.397 457 H CB 1.207 30.958 29.762 -0.019 0.000 1.377 457 H HN 0.517 nan 8.280 nan 0.000 0.585 458 P HA -0.187 nan 4.420 nan 0.000 0.218 458 P C 1.824 179.205 177.300 0.135 0.000 1.149 458 P CA 0.571 63.676 63.100 0.008 0.000 0.817 458 P CB 0.273 31.913 31.700 -0.098 0.000 0.785 459 L N -0.361 121.055 121.223 0.322 0.000 2.046 459 L HA -0.108 4.233 4.340 0.000 0.000 0.208 459 L C 2.445 179.388 176.870 0.122 0.000 1.077 459 L CA 1.692 56.654 54.840 0.203 0.000 0.747 459 L CB -1.459 40.704 42.059 0.173 0.000 0.896 459 L HN -0.174 nan 8.230 nan 0.000 0.432 460 L N -1.270 120.062 121.223 0.182 0.000 2.093 460 L HA -0.181 4.159 4.340 0.000 0.000 0.208 460 L C 2.602 179.614 176.870 0.236 0.000 1.085 460 L CA 1.031 55.960 54.840 0.149 0.000 0.755 460 L CB -0.731 41.480 42.059 0.254 0.000 0.904 460 L HN 0.356 nan 8.230 nan 0.000 0.435 461 Q N 0.035 119.984 119.800 0.248 0.000 2.077 461 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 461 Q C 2.170 178.266 176.000 0.161 0.000 0.989 461 Q CA 1.973 57.911 55.803 0.225 0.000 0.853 461 Q CB -0.149 28.673 28.738 0.140 0.000 0.907 461 Q HN 0.338 nan 8.270 nan 0.000 0.418 462 E N 0.958 121.216 120.200 0.098 0.000 2.077 462 E HA -0.153 4.197 4.350 0.000 0.000 0.193 462 E C 1.712 178.316 176.600 0.007 0.000 0.989 462 E CA 1.097 57.526 56.400 0.048 0.000 0.800 462 E CB -0.229 29.490 29.700 0.031 0.000 0.746 462 E HN 0.344 nan 8.360 nan 0.000 0.452 463 I N -0.472 120.077 120.570 -0.034 0.000 2.163 463 I HA -0.308 3.862 4.170 0.000 0.000 0.243 463 I C 1.848 177.887 176.117 -0.131 0.000 1.085 463 I CA 1.417 62.636 61.300 -0.134 0.000 1.347 463 I CB -0.375 37.503 38.000 -0.204 0.000 1.044 463 I HN 0.192 nan 8.210 nan 0.000 0.408 464 Y N 0.261 120.587 120.300 0.043 0.000 2.421 464 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 464 Y C 1.574 177.464 175.900 -0.018 0.000 1.136 464 Y CA 0.105 58.209 58.100 0.006 0.000 1.255 464 Y CB -0.134 38.336 38.460 0.016 0.000 0.991 464 Y HN 0.052 nan 8.280 nan 0.000 0.552 465 R N 2.129 122.703 120.500 0.122 0.000 2.484 465 R HA -0.081 4.260 4.340 0.000 0.000 0.293 465 R C -0.432 175.899 176.300 0.051 0.000 1.023 465 R CA 0.535 56.681 56.100 0.078 0.000 1.037 465 R CB -0.172 30.162 30.300 0.058 0.000 0.951 465 R HN 0.334 nan 8.270 nan 0.000 0.418 466 D N 4.156 124.595 120.400 0.067 0.000 2.828 466 D HA -0.171 4.470 4.640 0.000 0.000 0.241 466 D C 0.421 176.793 176.300 0.120 0.000 1.142 466 D CA 0.383 54.433 54.000 0.083 0.000 0.755 466 D CB -0.119 40.729 40.800 0.079 0.000 1.014 466 D HN 0.509 nan 8.370 nan 0.000 0.420 467 M N 0.483 120.157 119.600 0.124 0.000 2.776 467 M HA 0.126 4.606 4.480 0.000 0.000 0.233 467 M C 0.731 177.241 176.300 0.349 0.000 1.078 467 M CA 1.753 57.166 55.300 0.190 0.000 1.058 467 M CB -1.794 30.901 32.600 0.157 0.000 1.611 467 M HN 0.515 nan 8.290 nan 0.000 0.541 468 Y N 0.000 120.461 120.300 0.268 0.000 2.660 468 Y HA 0.000 4.550 4.550 0.000 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