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 3ezz_1_E DATA FIRST_RESID 193 DATA SEQUENCE MGGPVEILPF LYLGSAYHAA RRDMLDALGI TALLNVSSDC PNHFEGHYQY DATA SEQUENCE KCIPVEDNHK ADISSWFMEA IEYIDAVKDC RGRVLVHSQA GISRSATICL DATA SEQUENCE AYLMMKKRVR LEEAFEFVKQ RRSIISPNFS FMGQLLQFES QVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 193 M HA 0.000 nan 4.480 nan 0.000 0.227 193 M C 0.000 176.390 176.300 0.150 0.000 1.140 193 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 193 M CB 0.000 32.320 32.600 -0.466 0.000 1.302 194 G N 0.335 109.137 108.800 0.003 0.000 2.317 194 G HA2 0.302 4.262 3.960 -0.000 0.000 0.227 194 G HA3 0.302 4.262 3.960 -0.000 0.000 0.227 194 G C 1.152 175.992 174.900 -0.101 0.000 1.042 194 G CA 0.893 45.975 45.100 -0.031 0.000 0.623 194 G HN 2.737 nan 8.290 nan 0.000 0.509 195 G N -0.832 107.800 108.800 -0.280 0.000 2.525 195 G HA2 0.436 4.396 3.960 -0.000 0.000 0.685 195 G HA3 0.436 4.396 3.960 -0.000 0.000 0.685 195 G C -3.021 171.694 174.900 -0.308 0.000 1.285 195 G CA -0.022 44.814 45.100 -0.440 0.000 0.849 195 G HN 0.695 nan 8.290 nan 0.000 0.653 196 P HA 0.450 nan 4.420 nan 0.000 0.275 196 P C 0.110 177.502 177.300 0.153 0.000 1.227 196 P CA -0.473 62.704 63.100 0.129 0.000 0.781 196 P CB 1.248 33.061 31.700 0.188 0.000 0.906 197 V N 2.432 122.412 119.914 0.110 0.000 2.509 197 V HA 0.149 4.269 4.120 -0.000 0.000 0.284 197 V C 0.718 176.696 176.094 -0.193 0.000 1.047 197 V CA -0.405 61.883 62.300 -0.021 0.000 0.952 197 V CB 0.988 32.774 31.823 -0.062 0.000 0.988 197 V HN 0.539 nan 8.190 nan 0.000 0.469 198 E N 4.016 123.951 120.200 -0.441 0.000 2.003 198 E HA 0.118 4.468 4.350 -0.000 0.000 0.279 198 E C 0.335 176.607 176.600 -0.547 0.000 1.132 198 E CA -0.501 55.285 56.400 -1.022 0.000 0.888 198 E CB 0.559 29.687 29.700 -0.953 0.000 1.056 198 E HN 0.554 nan 8.360 nan 0.000 0.399 199 I N 4.073 124.384 120.570 -0.431 0.000 2.162 199 I HA -0.072 4.098 4.170 -0.000 0.000 0.238 199 I C 1.172 177.217 176.117 -0.120 0.000 1.076 199 I CA 1.090 62.287 61.300 -0.173 0.000 1.353 199 I CB -0.631 37.323 38.000 -0.077 0.000 1.063 199 I HN 0.534 nan 8.210 nan 0.000 0.408 200 L N -0.495 120.535 121.223 -0.322 0.000 2.323 200 L HA 0.268 4.608 4.340 -0.000 0.000 0.265 200 L C -1.641 175.007 176.870 -0.370 0.000 1.012 200 L CA -1.582 53.048 54.840 -0.351 0.000 0.820 200 L CB 2.036 43.672 42.059 -0.705 0.000 1.334 200 L HN -0.205 nan 8.230 nan 0.000 0.427 201 P HA -0.213 nan 4.420 nan 0.000 0.217 201 P C 0.661 178.094 177.300 0.221 0.000 1.148 201 P CA 1.709 64.859 63.100 0.084 0.000 0.834 201 P CB 0.050 31.868 31.700 0.198 0.000 0.783 202 F N -3.926 116.101 119.950 0.128 0.000 2.661 202 F HA 0.483 5.010 4.527 -0.000 0.000 0.306 202 F C 0.101 175.984 175.800 0.140 0.000 1.094 202 F CA -0.932 57.150 58.000 0.136 0.000 1.254 202 F CB -0.195 38.840 39.000 0.058 0.000 1.040 202 F HN -0.281 nan 8.300 nan 0.000 0.562 203 L N 1.458 122.383 121.223 -0.497 0.000 2.376 203 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 203 L C -1.919 174.860 176.870 -0.152 0.000 0.987 203 L CA -1.052 53.571 54.840 -0.362 0.000 0.828 203 L CB 1.083 42.704 42.059 -0.731 0.000 1.249 203 L HN 0.089 nan 8.230 nan 0.000 0.409 204 Y N 4.462 124.689 120.300 -0.123 0.000 2.524 204 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 204 Y C -0.735 175.160 175.900 -0.009 0.000 1.012 204 Y CA -0.923 57.144 58.100 -0.054 0.000 1.068 204 Y CB 2.162 40.608 38.460 -0.024 0.000 1.249 204 Y HN 0.530 nan 8.280 nan 0.000 0.468 205 L N 1.590 122.896 121.223 0.139 0.000 2.365 205 L HA 0.984 5.324 4.340 -0.000 0.000 0.273 205 L C -0.295 176.681 176.870 0.177 0.000 1.000 205 L CA -0.006 54.907 54.840 0.122 0.000 0.819 205 L CB 1.591 43.681 42.059 0.052 0.000 1.284 205 L HN 0.734 nan 8.230 nan 0.000 0.418 206 G N 1.433 110.350 108.800 0.195 0.000 2.619 206 G HA2 0.482 4.442 3.960 -0.000 0.000 0.305 206 G HA3 0.482 4.442 3.960 -0.000 0.000 0.305 206 G C -1.752 173.166 174.900 0.029 0.000 1.330 206 G CA -0.136 45.097 45.100 0.222 0.000 0.789 206 G HN 0.705 nan 8.290 nan 0.000 0.487 207 S N -1.287 114.186 115.700 -0.379 0.000 2.713 207 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 207 S C 1.632 176.112 174.600 -0.199 0.000 1.161 207 S CA 0.615 58.599 58.200 -0.360 0.000 0.999 207 S CB 1.300 64.118 63.200 -0.636 0.000 1.039 207 S HN 1.605 nan 8.310 nan 0.000 0.548 208 A N 1.843 124.649 122.820 -0.023 0.000 2.119 208 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 208 A C 1.713 179.286 177.584 -0.018 0.000 1.153 208 A CA 1.079 53.122 52.037 0.011 0.000 0.692 208 A CB -0.993 18.087 19.000 0.132 0.000 0.799 208 A HN 0.964 nan 8.150 nan 0.000 0.458 209 Y N 0.224 120.449 120.300 -0.126 0.000 2.181 209 Y HA -0.282 4.268 4.550 -0.000 0.000 0.288 209 Y C 2.348 178.277 175.900 0.050 0.000 1.146 209 Y CA 2.342 60.419 58.100 -0.038 0.000 1.164 209 Y CB -0.389 38.047 38.460 -0.041 0.000 0.982 209 Y HN 0.583 nan 8.280 nan 0.000 0.515 210 H N -1.108 118.055 119.070 0.156 0.000 2.357 210 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 210 H C 2.309 177.568 175.328 -0.114 0.000 1.082 210 H CA 0.410 56.481 56.048 0.038 0.000 1.342 210 H CB -0.135 29.641 29.762 0.023 0.000 1.389 210 H HN 0.466 nan 8.280 nan 0.000 0.511 211 A N 1.225 123.972 122.820 -0.121 0.000 2.024 211 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 211 A C 2.335 179.971 177.584 0.086 0.000 1.164 211 A CA 1.369 53.282 52.037 -0.206 0.000 0.643 211 A CB -0.549 18.084 19.000 -0.613 0.000 0.806 211 A HN 0.472 nan 8.150 nan 0.000 0.451 212 A N -1.248 121.613 122.820 0.069 0.000 2.275 212 A HA 0.223 4.543 4.320 -0.000 0.000 0.212 212 A C 0.761 178.402 177.584 0.095 0.000 1.201 212 A CA -0.233 51.901 52.037 0.162 0.000 0.843 212 A CB 0.088 19.051 19.000 -0.062 0.000 0.873 212 A HN 0.217 nan 8.150 nan 0.000 0.492 213 R N 0.367 120.848 120.500 -0.031 0.000 2.287 213 R HA 0.349 4.688 4.340 -0.000 0.000 0.316 213 R C 0.395 176.559 176.300 -0.226 0.000 1.050 213 R CA -0.326 55.700 56.100 -0.123 0.000 0.983 213 R CB 0.452 30.697 30.300 -0.092 0.000 1.140 213 R HN 0.397 nan 8.270 nan 0.000 0.528 214 R N 1.010 121.292 120.500 -0.363 0.000 2.073 214 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 214 R C 1.141 177.315 176.300 -0.209 0.000 1.134 214 R CA 2.332 58.183 56.100 -0.414 0.000 0.952 214 R CB 0.083 30.084 30.300 -0.498 0.000 0.850 214 R HN 0.578 nan 8.270 nan 0.000 0.433 215 D N 0.251 120.554 120.400 -0.161 0.000 2.116 215 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 215 D C 1.753 177.993 176.300 -0.099 0.000 0.998 215 D CA 1.682 55.619 54.000 -0.106 0.000 0.836 215 D CB -0.468 40.283 40.800 -0.082 0.000 0.951 215 D HN 0.242 nan 8.370 nan 0.000 0.449 216 M N -0.354 119.179 119.600 -0.111 0.000 2.132 216 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 216 M C 2.415 178.631 176.300 -0.140 0.000 1.065 216 M CA 1.072 56.303 55.300 -0.116 0.000 1.122 216 M CB -0.209 32.321 32.600 -0.116 0.000 1.365 216 M HN 0.013 nan 8.290 nan 0.000 0.411 217 L N -0.114 121.004 121.223 -0.174 0.000 2.012 217 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 217 L C 1.981 178.788 176.870 -0.105 0.000 1.073 217 L CA 1.138 55.857 54.840 -0.202 0.000 0.748 217 L CB -0.844 40.983 42.059 -0.388 0.000 0.891 217 L HN 0.299 nan 8.230 nan 0.000 0.431 218 D N -0.007 120.366 120.400 -0.045 0.000 2.224 218 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 218 D C 2.214 178.486 176.300 -0.047 0.000 0.965 218 D CA 1.273 55.267 54.000 -0.009 0.000 0.852 218 D CB 0.025 40.822 40.800 -0.005 0.000 0.947 218 D HN 0.314 nan 8.370 nan 0.000 0.494 219 A N 0.585 123.365 122.820 -0.066 0.000 1.972 219 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 219 A C 2.189 179.732 177.584 -0.068 0.000 1.169 219 A CA 0.762 52.764 52.037 -0.060 0.000 0.635 219 A CB -0.475 18.489 19.000 -0.061 0.000 0.810 219 A HN 0.208 nan 8.150 nan 0.000 0.446 220 L N -1.502 119.653 121.223 -0.114 0.000 2.567 220 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 220 L C 1.504 178.255 176.870 -0.198 0.000 1.119 220 L CA 0.494 55.228 54.840 -0.176 0.000 0.871 220 L CB -0.035 41.830 42.059 -0.323 0.000 1.036 220 L HN 0.574 nan 8.230 nan 0.000 0.459 221 G N 1.304 110.030 108.800 -0.122 0.000 2.198 221 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 221 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 221 G C 0.197 175.037 174.900 -0.100 0.000 1.042 221 G CA -0.304 44.749 45.100 -0.079 0.000 0.791 221 G HN 0.143 nan 8.290 nan 0.000 0.502 222 I N 1.221 121.711 120.570 -0.132 0.000 2.556 222 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 222 I C 1.817 177.967 176.117 0.056 0.000 1.114 222 I CA 1.141 62.368 61.300 -0.120 0.000 1.418 222 I CB 0.825 38.715 38.000 -0.183 0.000 1.394 222 I HN 0.390 nan 8.210 nan 0.000 0.552 223 T N 2.115 116.702 114.554 0.054 0.000 2.999 223 T HA 0.428 4.778 4.350 -0.000 0.000 0.247 223 T C 0.568 175.342 174.700 0.123 0.000 1.012 223 T CA 0.244 62.407 62.100 0.104 0.000 1.048 223 T CB 0.489 69.378 68.868 0.036 0.000 1.020 223 T HN 0.623 nan 8.240 nan 0.000 0.478 224 A N 0.604 123.462 122.820 0.063 0.000 2.430 224 A HA 0.827 5.147 4.320 -0.000 0.000 0.300 224 A C -1.758 175.856 177.584 0.049 0.000 1.124 224 A CA -0.851 51.227 52.037 0.067 0.000 0.766 224 A CB 1.339 20.368 19.000 0.047 0.000 1.328 224 A HN 0.307 nan 8.150 nan 0.000 0.424 225 L N 0.214 121.478 121.223 0.068 0.000 2.431 225 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 225 L C -1.060 175.938 176.870 0.213 0.000 0.978 225 L CA -0.220 54.682 54.840 0.104 0.000 0.822 225 L CB 1.958 43.996 42.059 -0.036 0.000 1.310 225 L HN 0.581 nan 8.230 nan 0.000 0.409 226 L N 3.714 125.045 121.223 0.180 0.000 2.313 226 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 226 L C -0.165 176.585 176.870 -0.199 0.000 1.028 226 L CA -0.073 54.782 54.840 0.025 0.000 0.871 226 L CB 0.550 42.674 42.059 0.109 0.000 1.242 226 L HN 0.562 nan 8.230 nan 0.000 0.434 227 N N 4.197 122.749 118.700 -0.246 0.000 2.406 227 N HA 0.009 4.749 4.740 -0.000 0.000 0.269 227 N C -0.020 175.266 175.510 -0.373 0.000 1.210 227 N CA 0.033 52.802 53.050 -0.468 0.000 0.966 227 N CB 0.806 39.185 38.487 -0.179 0.000 1.293 227 N HN 0.470 nan 8.380 nan 0.000 0.491 228 V N 2.480 122.162 119.914 -0.387 0.000 3.292 228 V HA 0.039 4.159 4.120 -0.000 0.000 0.372 228 V C 0.933 176.895 176.094 -0.221 0.000 1.249 228 V CA -0.061 62.075 62.300 -0.273 0.000 1.378 228 V CB -1.417 30.300 31.823 -0.177 0.000 1.245 228 V HN 0.665 nan 8.190 nan 0.000 0.467 229 S N -0.450 115.121 115.700 -0.216 0.000 2.810 229 S HA 0.529 4.999 4.470 -0.000 0.000 0.315 229 S C 0.840 175.341 174.600 -0.166 0.000 1.138 229 S CA 0.188 58.305 58.200 -0.138 0.000 0.889 229 S CB 1.959 65.117 63.200 -0.069 0.000 1.236 229 S HN 0.322 nan 8.310 nan 0.000 0.548 230 S N -0.658 114.972 115.700 -0.118 0.000 2.520 230 S HA 0.231 4.701 4.470 -0.000 0.000 0.219 230 S C 0.157 174.701 174.600 -0.094 0.000 1.028 230 S CA 0.146 58.272 58.200 -0.122 0.000 0.921 230 S CB -0.255 62.887 63.200 -0.097 0.000 0.844 230 S HN 0.797 nan 8.310 nan 0.000 0.495 231 D N -0.009 120.347 120.400 -0.072 0.000 2.525 231 D HA 0.172 4.812 4.640 -0.000 0.000 0.231 231 D C 0.131 176.393 176.300 -0.064 0.000 1.216 231 D CA -0.349 53.612 54.000 -0.064 0.000 0.813 231 D CB -0.512 40.261 40.800 -0.044 0.000 1.108 231 D HN 0.344 nan 8.370 nan 0.000 0.524 232 C N 3.074 122.346 119.300 -0.046 0.000 2.633 232 C HA 0.237 4.697 4.460 -0.000 0.000 0.415 232 C C -1.913 173.008 174.990 -0.114 0.000 1.393 232 C CA -0.771 58.234 59.018 -0.022 0.000 1.700 232 C CB -0.283 27.503 27.740 0.076 0.000 2.541 232 C HN 0.069 nan 8.230 nan 0.000 0.603 233 P HA 0.185 nan 4.420 nan 0.000 0.273 233 P C -0.896 176.028 177.300 -0.628 0.000 1.250 233 P CA 0.183 62.989 63.100 -0.490 0.000 0.793 233 P CB 0.395 31.664 31.700 -0.718 0.000 1.011 234 N N 0.122 118.389 118.700 -0.722 0.000 2.904 234 N HA 0.119 4.859 4.740 -0.000 0.000 0.257 234 N C 0.746 175.757 175.510 -0.832 0.000 1.363 234 N CA -0.339 52.157 53.050 -0.923 0.000 0.856 234 N CB 0.183 37.910 38.487 -1.267 0.000 1.166 234 N HN 0.474 nan 8.380 nan 0.000 0.499 235 H N 0.794 119.512 119.070 -0.587 0.000 2.353 235 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 235 H C 0.333 175.272 175.328 -0.649 0.000 1.103 235 H CA 1.263 56.859 56.048 -0.754 0.000 1.293 235 H CB 0.045 29.087 29.762 -1.201 0.000 1.372 235 H HN 0.476 nan 8.280 nan 0.000 0.501 236 F N 1.472 121.635 119.950 0.355 0.000 2.987 236 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 236 F C 1.465 177.621 175.800 0.594 0.000 1.221 236 F CA -0.481 57.823 58.000 0.507 0.000 1.307 236 F CB 0.295 39.695 39.000 0.665 0.000 1.108 236 F HN -0.136 nan 8.300 nan 0.000 0.521 237 E N 1.126 121.494 120.200 0.279 0.000 2.169 237 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 237 E C 2.351 179.119 176.600 0.279 0.000 1.016 237 E CA 1.520 58.035 56.400 0.191 0.000 0.817 237 E CB -0.286 29.398 29.700 -0.027 0.000 0.736 237 E HN 0.661 nan 8.360 nan 0.000 0.462 238 G N -0.524 108.402 108.800 0.210 0.000 2.421 238 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 238 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 238 G C 1.010 175.782 174.900 -0.213 0.000 1.143 238 G CA 0.711 45.789 45.100 -0.038 0.000 0.784 238 G HN 0.336 nan 8.290 nan 0.000 0.541 239 H N -2.176 116.971 119.070 0.128 0.000 2.654 239 H HA 0.339 4.895 4.556 -0.000 0.000 0.264 239 H C -0.463 174.631 175.328 -0.390 0.000 0.954 239 H CA -0.140 55.801 56.048 -0.180 0.000 1.199 239 H CB 0.341 29.872 29.762 -0.386 0.000 1.446 239 H HN 0.365 nan 8.280 nan 0.000 0.516 240 Y N 0.304 120.748 120.300 0.240 0.000 2.499 240 Y HA 0.328 4.878 4.550 -0.000 0.000 0.347 240 Y C 0.034 175.925 175.900 -0.016 0.000 0.987 240 Y CA -1.255 56.852 58.100 0.011 0.000 1.044 240 Y CB 1.448 39.788 38.460 -0.201 0.000 1.245 240 Y HN -0.089 nan 8.280 nan 0.000 0.461 241 Q N 1.754 121.628 119.800 0.123 0.000 2.296 241 Q HA 0.248 4.588 4.340 -0.000 0.000 0.262 241 Q C -1.699 174.394 176.000 0.155 0.000 0.981 241 Q CA -0.090 55.825 55.803 0.186 0.000 0.905 241 Q CB 0.557 29.404 28.738 0.183 0.000 1.186 241 Q HN 0.648 nan 8.270 nan 0.000 0.399 242 Y N 2.116 122.552 120.300 0.227 0.000 2.429 242 Y HA 0.431 4.981 4.550 -0.000 0.000 0.342 242 Y C -0.239 175.648 175.900 -0.021 0.000 1.004 242 Y CA -0.841 57.342 58.100 0.138 0.000 1.075 242 Y CB 1.756 40.268 38.460 0.086 0.000 1.214 242 Y HN 0.386 nan 8.280 nan 0.000 0.455 243 K N 2.027 122.384 120.400 -0.071 0.000 2.507 243 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 243 K C -1.792 174.647 176.600 -0.268 0.000 0.943 243 K CA -0.400 55.628 56.287 -0.430 0.000 0.794 243 K CB 1.351 32.946 32.500 -1.509 0.000 1.188 243 K HN 0.765 nan 8.250 nan 0.000 0.428 244 C N 5.472 124.653 119.300 -0.198 0.000 2.376 244 C HA 0.701 5.161 4.460 -0.000 0.000 0.335 244 C C -0.460 174.360 174.990 -0.283 0.000 1.229 244 C CA -0.792 58.103 59.018 -0.205 0.000 1.867 244 C CB -0.210 27.436 27.740 -0.157 0.000 2.319 244 C HN 0.861 nan 8.230 nan 0.000 0.515 245 I N 6.731 127.052 120.570 -0.415 0.000 2.714 245 I HA 0.234 4.404 4.170 -0.000 0.000 0.276 245 I C -1.988 173.623 176.117 -0.842 0.000 1.196 245 I CA -1.339 59.500 61.300 -0.769 0.000 1.068 245 I CB 1.386 39.030 38.000 -0.594 0.000 1.291 245 I HN 0.538 nan 8.210 nan 0.000 0.530 246 P HA 0.008 nan 4.420 nan 0.000 0.245 246 P C -0.415 176.620 177.300 -0.442 0.000 1.347 246 P CA 0.561 63.377 63.100 -0.475 0.000 1.314 246 P CB 0.177 31.702 31.700 -0.291 0.000 1.679 247 V N 2.903 122.603 119.914 -0.356 0.000 3.001 247 V HA 0.440 4.560 4.120 -0.000 0.000 0.314 247 V C 0.201 176.252 176.094 -0.071 0.000 1.099 247 V CA -0.849 61.319 62.300 -0.219 0.000 0.989 247 V CB 2.709 34.359 31.823 -0.288 0.000 1.040 247 V HN 0.212 nan 8.190 nan 0.000 0.434 248 E N 0.687 120.904 120.200 0.027 0.000 2.221 248 E HA 0.338 4.688 4.350 -0.000 0.000 0.268 248 E C -1.104 175.597 176.600 0.167 0.000 0.933 248 E CA -0.730 55.707 56.400 0.061 0.000 0.809 248 E CB 1.876 31.597 29.700 0.034 0.000 1.190 248 E HN 0.710 nan 8.360 nan 0.000 0.406 249 D N 1.498 121.951 120.400 0.088 0.000 2.608 249 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 249 D C -0.582 175.677 176.300 -0.068 0.000 1.123 249 D CA 0.138 54.144 54.000 0.011 0.000 1.030 249 D CB -0.228 40.551 40.800 -0.035 0.000 1.093 249 D HN 0.134 nan 8.370 nan 0.000 0.497 250 N N -0.143 118.548 118.700 -0.015 0.000 2.815 250 N HA 0.201 4.941 4.740 -0.000 0.000 0.315 250 N C 0.882 176.404 175.510 0.019 0.000 1.320 250 N CA -0.446 52.611 53.050 0.012 0.000 0.846 250 N CB 1.038 39.485 38.487 -0.066 0.000 1.344 250 N HN 0.370 nan 8.380 nan 0.000 0.593 251 H N -0.797 118.276 119.070 0.004 0.000 2.729 251 H HA 0.295 4.851 4.556 -0.000 0.000 0.263 251 H C -0.007 175.390 175.328 0.113 0.000 0.961 251 H CA 0.292 56.372 56.048 0.053 0.000 1.217 251 H CB 0.490 30.277 29.762 0.041 0.000 1.447 251 H HN 0.317 nan 8.280 nan 0.000 0.496 252 K N 1.418 121.554 120.400 -0.440 0.000 2.520 252 K HA 0.437 4.756 4.320 -0.000 0.000 0.205 252 K C 0.004 176.575 176.600 -0.048 0.000 1.035 252 K CA 0.023 56.155 56.287 -0.258 0.000 1.188 252 K CB 0.708 32.982 32.500 -0.376 0.000 0.894 252 K HN 0.195 nan 8.250 nan 0.000 0.497 253 A N 1.635 124.512 122.820 0.096 0.000 2.303 253 A HA 0.192 4.512 4.320 -0.000 0.000 0.320 253 A C -1.013 176.645 177.584 0.123 0.000 1.192 253 A CA -0.674 51.459 52.037 0.160 0.000 0.821 253 A CB 0.732 19.931 19.000 0.332 0.000 1.188 253 A HN 0.162 nan 8.150 nan 0.000 0.492 254 D N 2.902 123.332 120.400 0.050 0.000 2.639 254 D HA 0.155 4.795 4.640 -0.000 0.000 0.233 254 D C 0.650 176.907 176.300 -0.072 0.000 1.161 254 D CA -0.216 53.773 54.000 -0.019 0.000 1.003 254 D CB -0.229 40.559 40.800 -0.020 0.000 1.034 254 D HN 0.451 nan 8.370 nan 0.000 0.514 255 I N 1.086 121.484 120.570 -0.288 0.000 2.614 255 I HA -0.211 3.959 4.170 -0.000 0.000 0.258 255 I C 1.852 177.496 176.117 -0.788 0.000 1.189 255 I CA 0.886 61.928 61.300 -0.431 0.000 1.462 255 I CB 0.108 37.601 38.000 -0.845 0.000 1.092 255 I HN 0.338 nan 8.210 nan 0.000 0.442 256 S N 0.480 115.590 115.700 -0.983 0.000 2.370 256 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 256 S C 2.200 176.219 174.600 -0.968 0.000 1.033 256 S CA 1.424 58.655 58.200 -1.614 0.000 1.011 256 S CB -1.137 61.722 63.200 -0.569 0.000 0.852 256 S HN 0.661 nan 8.310 nan 0.000 0.457 257 S N 1.750 117.147 115.700 -0.504 0.000 2.372 257 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 257 S C 1.489 175.832 174.600 -0.428 0.000 1.044 257 S CA 1.496 59.428 58.200 -0.447 0.000 1.050 257 S CB -1.491 61.371 63.200 -0.563 0.000 0.901 257 S HN 0.829 nan 8.310 nan 0.000 0.447 258 W N 0.758 121.865 121.300 -0.322 0.000 2.699 258 W HA 0.337 4.997 4.660 -0.000 0.000 0.249 258 W C 1.594 178.078 176.519 -0.058 0.000 1.280 258 W CA -0.900 56.342 57.345 -0.173 0.000 1.345 258 W CB -0.923 28.440 29.460 -0.161 0.000 1.128 258 W HN 0.130 nan 8.180 nan 0.000 0.642 259 F N 0.385 120.330 119.950 -0.010 0.000 2.063 259 F HA -0.357 4.170 4.527 -0.000 0.000 0.298 259 F C 2.287 178.058 175.800 -0.049 0.000 1.105 259 F CA 1.218 59.120 58.000 -0.163 0.000 1.215 259 F CB -1.458 37.175 39.000 -0.612 0.000 0.972 259 F HN -0.128 nan 8.300 nan 0.000 0.483 260 M N -0.316 119.388 119.600 0.174 0.000 2.086 260 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 260 M C 2.224 178.626 176.300 0.171 0.000 1.067 260 M CA 1.432 56.828 55.300 0.160 0.000 1.116 260 M CB -1.570 31.099 32.600 0.117 0.000 1.348 260 M HN 0.292 nan 8.290 nan 0.000 0.407 261 E N 0.063 120.357 120.200 0.157 0.000 2.058 261 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 261 E C 1.963 178.705 176.600 0.236 0.000 0.997 261 E CA 1.518 58.025 56.400 0.178 0.000 0.801 261 E CB 0.069 29.878 29.700 0.181 0.000 0.746 261 E HN 0.424 nan 8.360 nan 0.000 0.450 262 A N 1.129 124.104 122.820 0.259 0.000 1.858 262 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 262 A C 2.202 179.980 177.584 0.325 0.000 1.190 262 A CA 1.443 53.642 52.037 0.271 0.000 0.617 262 A CB -0.698 18.450 19.000 0.245 0.000 0.827 262 A HN 0.345 nan 8.150 nan 0.000 0.443 263 I N -0.273 120.494 120.570 0.328 0.000 2.194 263 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 263 I C 2.539 178.875 176.117 0.366 0.000 1.093 263 I CA 1.787 63.344 61.300 0.428 0.000 1.355 263 I CB -0.557 37.627 38.000 0.307 0.000 1.046 263 I HN 0.465 nan 8.210 nan 0.000 0.413 264 E N 0.121 120.483 120.200 0.270 0.000 2.012 264 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 264 E C 2.159 178.900 176.600 0.234 0.000 1.007 264 E CA 1.959 58.490 56.400 0.218 0.000 0.816 264 E CB -0.430 29.381 29.700 0.186 0.000 0.762 264 E HN 0.434 nan 8.360 nan 0.000 0.451 265 Y N 1.579 121.962 120.300 0.138 0.000 2.069 265 Y HA -0.302 4.248 4.550 -0.000 0.000 0.278 265 Y C 2.061 178.031 175.900 0.118 0.000 1.175 265 Y CA 1.789 59.958 58.100 0.115 0.000 1.134 265 Y CB -0.370 38.155 38.460 0.108 0.000 0.965 265 Y HN 0.008 nan 8.280 nan 0.000 0.498 266 I N -0.121 120.547 120.570 0.164 0.000 2.163 266 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 266 I C 2.154 178.322 176.117 0.085 0.000 1.085 266 I CA 1.773 63.106 61.300 0.054 0.000 1.347 266 I CB -0.583 37.396 38.000 -0.036 0.000 1.044 266 I HN 0.265 nan 8.210 nan 0.000 0.408 267 D N 1.129 121.654 120.400 0.208 0.000 2.123 267 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 267 D C 2.239 178.526 176.300 -0.023 0.000 0.992 267 D CA 1.617 55.691 54.000 0.122 0.000 0.833 267 D CB -0.089 40.802 40.800 0.151 0.000 0.954 267 D HN 0.379 nan 8.370 nan 0.000 0.455 268 A N 1.010 123.813 122.820 -0.029 0.000 1.849 268 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 268 A C 2.583 180.086 177.584 -0.134 0.000 1.202 268 A CA 1.913 53.904 52.037 -0.078 0.000 0.629 268 A CB -1.000 17.949 19.000 -0.084 0.000 0.834 268 A HN 0.159 nan 8.150 nan 0.000 0.447 269 V N 0.775 120.556 119.914 -0.222 0.000 2.568 269 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 269 V C 2.500 178.534 176.094 -0.099 0.000 1.072 269 V CA 2.331 64.524 62.300 -0.178 0.000 1.084 269 V CB -0.862 30.823 31.823 -0.231 0.000 0.676 269 V HN 0.725 nan 8.190 nan 0.000 0.469 270 K N 0.324 120.638 120.400 -0.143 0.000 2.057 270 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 270 K C 1.713 178.159 176.600 -0.256 0.000 1.050 270 K CA 1.880 57.955 56.287 -0.352 0.000 0.935 270 K CB -0.209 31.846 32.500 -0.742 0.000 0.715 270 K HN 0.471 nan 8.250 nan 0.000 0.439 271 D N 0.494 120.792 120.400 -0.171 0.000 2.224 271 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 271 D C 1.614 177.868 176.300 -0.076 0.000 0.965 271 D CA 0.873 54.805 54.000 -0.113 0.000 0.852 271 D CB -0.173 40.580 40.800 -0.078 0.000 0.947 271 D HN 0.319 nan 8.370 nan 0.000 0.494 272 C N 0.593 119.853 119.300 -0.068 0.000 2.573 272 C HA 0.224 4.684 4.460 -0.000 0.000 0.273 272 C C 1.011 175.983 174.990 -0.030 0.000 1.346 272 C CA -0.507 58.486 59.018 -0.042 0.000 1.702 272 C CB -1.392 26.325 27.740 -0.039 0.000 1.751 272 C HN 0.326 nan 8.230 nan 0.000 0.583 273 R N -0.154 120.322 120.500 -0.040 0.000 3.525 273 R HA -0.163 4.177 4.340 -0.000 0.000 0.276 273 R C 0.789 177.102 176.300 0.022 0.000 1.116 273 R CA 0.280 56.373 56.100 -0.011 0.000 0.745 273 R CB -1.773 28.525 30.300 -0.004 0.000 1.185 273 R HN 0.742 nan 8.270 nan 0.000 0.454 274 G N -0.143 108.670 108.800 0.022 0.000 2.695 274 G HA2 0.631 4.591 3.960 -0.000 0.000 0.213 274 G HA3 0.631 4.591 3.960 -0.000 0.000 0.213 274 G C -0.454 174.505 174.900 0.099 0.000 1.406 274 G CA -0.613 44.510 45.100 0.039 0.000 1.049 274 G HN 0.147 nan 8.290 nan 0.000 0.573 275 R N -0.889 119.654 120.500 0.072 0.000 2.518 275 R HA 0.396 4.736 4.340 -0.000 0.000 0.287 275 R C -1.591 174.735 176.300 0.044 0.000 1.135 275 R CA -0.461 55.693 56.100 0.089 0.000 0.967 275 R CB 2.159 32.445 30.300 -0.024 0.000 1.212 275 R HN 0.310 nan 8.270 nan 0.000 0.422 276 V N 3.483 123.454 119.914 0.095 0.000 2.617 276 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 276 V C -0.233 175.924 176.094 0.106 0.000 1.048 276 V CA -0.889 61.461 62.300 0.083 0.000 0.964 276 V CB 1.755 33.630 31.823 0.086 0.000 1.004 276 V HN 0.523 nan 8.190 nan 0.000 0.466 277 L N 5.268 126.559 121.223 0.114 0.000 2.337 277 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 277 L C -0.374 176.627 176.870 0.217 0.000 1.018 277 L CA 0.079 55.012 54.840 0.155 0.000 0.876 277 L CB 1.122 43.242 42.059 0.101 0.000 1.236 277 L HN 0.454 nan 8.230 nan 0.000 0.436 278 V N 5.606 125.619 119.914 0.165 0.000 2.555 278 V HA 0.383 4.503 4.120 -0.000 0.000 0.286 278 V C 0.142 176.336 176.094 0.167 0.000 1.044 278 V CA -0.186 62.183 62.300 0.115 0.000 1.026 278 V CB 0.391 32.254 31.823 0.067 0.000 0.981 278 V HN 0.914 nan 8.190 nan 0.000 0.480 279 H N 2.125 121.225 119.070 0.050 0.000 3.064 279 H HA 0.720 5.276 4.556 -0.000 0.000 0.352 279 H C -1.109 174.231 175.328 0.019 0.000 1.260 279 H CA -0.542 55.529 56.048 0.038 0.000 1.160 279 H CB 1.922 31.713 29.762 0.047 0.000 1.879 279 H HN 0.629 nan 8.280 nan 0.000 0.544 280 S N 0.991 116.761 115.700 0.116 0.000 2.661 280 S HA 0.136 4.606 4.470 -0.000 0.000 0.285 280 S C 1.045 175.714 174.600 0.113 0.000 1.138 280 S CA -0.391 57.844 58.200 0.059 0.000 0.855 280 S CB 2.872 66.089 63.200 0.028 0.000 1.136 280 S HN 0.871 nan 8.310 nan 0.000 0.484 281 Q N 0.890 120.736 119.800 0.077 0.000 2.028 281 Q HA -0.306 4.034 4.340 -0.000 0.000 0.215 281 Q C 1.817 177.836 176.000 0.033 0.000 1.041 281 Q CA 2.957 58.796 55.803 0.060 0.000 0.897 281 Q CB -0.791 27.968 28.738 0.035 0.000 1.017 281 Q HN 0.972 nan 8.270 nan 0.000 0.418 282 A N -1.297 121.531 122.820 0.014 0.000 2.220 282 A HA 0.388 4.708 4.320 -0.000 0.000 0.211 282 A C 1.311 178.880 177.584 -0.025 0.000 1.176 282 A CA 0.779 52.807 52.037 -0.016 0.000 0.834 282 A CB 0.097 19.088 19.000 -0.015 0.000 0.868 282 A HN 0.919 nan 8.150 nan 0.000 0.488 283 G N -0.463 108.341 108.800 0.008 0.000 2.256 283 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.272 283 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.272 283 G C 0.475 175.385 174.900 0.017 0.000 1.076 283 G CA 0.709 45.820 45.100 0.019 0.000 0.882 283 G HN 0.474 nan 8.290 nan 0.000 0.497 284 I N -1.274 119.310 120.570 0.024 0.000 3.739 284 I HA 0.148 4.318 4.170 -0.000 0.000 0.272 284 I C 2.208 178.357 176.117 0.053 0.000 1.167 284 I CA 0.927 62.239 61.300 0.020 0.000 1.386 284 I CB -0.014 37.985 38.000 -0.002 0.000 1.490 284 I HN 0.271 nan 8.210 nan 0.000 0.452 285 S N 0.727 116.467 115.700 0.067 0.000 2.460 285 S HA 0.100 4.570 4.470 -0.000 0.000 0.185 285 S C 2.010 176.759 174.600 0.250 0.000 0.908 285 S CA 0.333 58.610 58.200 0.128 0.000 0.894 285 S CB -0.104 63.115 63.200 0.031 0.000 0.855 285 S HN 0.085 nan 8.310 nan 0.000 0.574 286 R N 1.274 121.943 120.500 0.281 0.000 2.154 286 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 286 R C 2.678 179.056 176.300 0.130 0.000 1.121 286 R CA 2.231 58.485 56.100 0.257 0.000 0.915 286 R CB -1.022 29.378 30.300 0.167 0.000 0.856 286 R HN 0.663 nan 8.270 nan 0.000 0.431 287 S N 0.414 116.163 115.700 0.082 0.000 2.440 287 S HA -0.158 4.312 4.470 -0.000 0.000 0.240 287 S C 2.064 176.714 174.600 0.085 0.000 1.014 287 S CA 1.132 59.368 58.200 0.060 0.000 0.980 287 S CB -0.252 62.985 63.200 0.063 0.000 0.775 287 S HN 0.465 nan 8.310 nan 0.000 0.499 288 A N 1.947 124.834 122.820 0.110 0.000 1.855 288 A HA 0.065 4.385 4.320 -0.000 0.000 0.213 288 A C 2.430 180.103 177.584 0.148 0.000 1.195 288 A CA 1.638 53.743 52.037 0.114 0.000 0.610 288 A CB -1.614 17.455 19.000 0.114 0.000 0.837 288 A HN 0.492 nan 8.150 nan 0.000 0.444 289 T N 0.911 115.585 114.554 0.200 0.000 2.620 289 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 289 T C 1.778 176.550 174.700 0.120 0.000 1.044 289 T CA 1.940 64.169 62.100 0.216 0.000 1.161 289 T CB -0.567 68.457 68.868 0.260 0.000 0.862 289 T HN 0.404 nan 8.240 nan 0.000 0.438 290 I N 0.424 121.070 120.570 0.127 0.000 2.226 290 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 290 I C 2.710 178.877 176.117 0.082 0.000 1.100 290 I CA 0.910 62.271 61.300 0.102 0.000 1.374 290 I CB -0.463 37.607 38.000 0.117 0.000 1.057 290 I HN 0.354 nan 8.210 nan 0.000 0.413 291 C N 0.602 119.957 119.300 0.092 0.000 2.422 291 C HA -0.121 4.338 4.460 -0.000 0.000 0.279 291 C C 2.727 177.805 174.990 0.146 0.000 1.305 291 C CA 0.589 59.670 59.018 0.104 0.000 1.757 291 C CB -0.975 26.809 27.740 0.074 0.000 1.962 291 C HN 0.438 nan 8.230 nan 0.000 0.499 292 L N 0.910 122.201 121.223 0.115 0.000 2.005 292 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 292 L C 2.934 179.844 176.870 0.067 0.000 1.072 292 L CA 1.638 56.548 54.840 0.118 0.000 0.744 292 L CB -0.917 41.232 42.059 0.150 0.000 0.895 292 L HN 0.294 nan 8.230 nan 0.000 0.433 293 A N -0.546 122.222 122.820 -0.087 0.000 1.892 293 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 293 A C 2.219 179.841 177.584 0.064 0.000 1.188 293 A CA 2.114 54.012 52.037 -0.232 0.000 0.631 293 A CB -1.115 17.175 19.000 -1.185 0.000 0.822 293 A HN 0.519 nan 8.150 nan 0.000 0.447 294 Y N 0.420 120.706 120.300 -0.024 0.000 2.145 294 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 294 Y C 2.027 177.967 175.900 0.068 0.000 1.145 294 Y CA 2.005 60.142 58.100 0.062 0.000 1.148 294 Y CB -0.262 38.242 38.460 0.074 0.000 0.981 294 Y HN 0.233 nan 8.280 nan 0.000 0.507 295 L N -0.599 120.728 121.223 0.174 0.000 2.017 295 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 295 L C 2.587 179.426 176.870 -0.052 0.000 1.073 295 L CA 1.646 56.515 54.840 0.049 0.000 0.745 295 L CB -0.636 41.459 42.059 0.060 0.000 0.894 295 L HN 0.336 nan 8.230 nan 0.000 0.432 296 M N -0.996 118.602 119.600 -0.003 0.000 2.073 296 M HA -0.295 4.185 4.480 -0.000 0.000 0.258 296 M C 2.377 178.619 176.300 -0.096 0.000 1.070 296 M CA 1.991 57.269 55.300 -0.036 0.000 1.103 296 M CB -0.440 32.162 32.600 0.004 0.000 1.321 296 M HN 0.307 nan 8.290 nan 0.000 0.405 297 M N 0.735 120.291 119.600 -0.072 0.000 2.139 297 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 297 M C 2.100 178.296 176.300 -0.173 0.000 1.078 297 M CA 1.872 57.106 55.300 -0.110 0.000 1.106 297 M CB -0.332 32.277 32.600 0.014 0.000 1.275 297 M HN -0.118 nan 8.290 nan 0.000 0.425 298 K N 0.413 120.628 120.400 -0.308 0.000 2.034 298 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 298 K C 1.828 178.330 176.600 -0.163 0.000 1.051 298 K CA 1.569 57.674 56.287 -0.303 0.000 0.931 298 K CB -0.574 31.583 32.500 -0.571 0.000 0.715 298 K HN 0.401 nan 8.250 nan 0.000 0.446 299 K N 0.571 120.883 120.400 -0.147 0.000 2.374 299 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 299 K C -0.367 176.175 176.600 -0.097 0.000 1.023 299 K CA -0.142 56.082 56.287 -0.105 0.000 1.103 299 K CB 0.392 32.821 32.500 -0.119 0.000 0.848 299 K HN 0.183 nan 8.250 nan 0.000 0.528 300 R N 0.594 121.031 120.500 -0.105 0.000 2.381 300 R HA -0.150 4.190 4.340 -0.000 0.000 0.314 300 R C -0.288 175.964 176.300 -0.079 0.000 1.073 300 R CA 0.576 56.618 56.100 -0.096 0.000 0.953 300 R CB -1.847 28.403 30.300 -0.083 0.000 2.657 300 R HN 0.124 nan 8.270 nan 0.000 0.507 301 V N -1.429 118.441 119.914 -0.073 0.000 3.216 301 V HA 0.637 4.757 4.120 -0.000 0.000 0.302 301 V C 0.067 176.144 176.094 -0.029 0.000 1.286 301 V CA -1.471 60.800 62.300 -0.047 0.000 1.048 301 V CB 2.208 34.003 31.823 -0.048 0.000 1.081 301 V HN 0.330 nan 8.190 nan 0.000 0.442 302 R N 1.149 121.645 120.500 -0.006 0.000 2.543 302 R HA 0.260 4.600 4.340 -0.000 0.000 0.277 302 R C 1.078 177.404 176.300 0.043 0.000 1.074 302 R CA -0.211 55.894 56.100 0.010 0.000 1.076 302 R CB 0.749 31.060 30.300 0.017 0.000 0.993 302 R HN 0.924 nan 8.270 nan 0.000 0.459 303 L N 3.450 124.701 121.223 0.046 0.000 2.137 303 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 303 L C 2.011 178.956 176.870 0.125 0.000 1.085 303 L CA 2.021 56.913 54.840 0.086 0.000 0.760 303 L CB -0.561 41.536 42.059 0.065 0.000 0.893 303 L HN 0.753 nan 8.230 nan 0.000 0.434 304 E N -0.355 119.896 120.200 0.085 0.000 2.012 304 E HA -0.328 4.022 4.350 -0.000 0.000 0.197 304 E C 2.139 178.842 176.600 0.172 0.000 1.007 304 E CA 1.625 58.090 56.400 0.109 0.000 0.816 304 E CB -0.347 29.390 29.700 0.062 0.000 0.762 304 E HN 0.728 nan 8.360 nan 0.000 0.451 305 E N 0.059 120.331 120.200 0.121 0.000 2.070 305 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 305 E C 1.937 178.639 176.600 0.170 0.000 1.004 305 E CA 1.386 57.859 56.400 0.123 0.000 0.805 305 E CB -0.255 29.486 29.700 0.068 0.000 0.744 305 E HN 0.346 nan 8.360 nan 0.000 0.451 306 A N 0.779 123.694 122.820 0.157 0.000 1.851 306 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 306 A C 2.089 179.834 177.584 0.268 0.000 1.195 306 A CA 1.575 53.723 52.037 0.186 0.000 0.622 306 A CB -1.249 17.836 19.000 0.142 0.000 0.831 306 A HN 0.538 nan 8.150 nan 0.000 0.444 307 F N 0.918 120.936 119.950 0.113 0.000 2.111 307 F HA -0.279 4.249 4.527 0.000 0.000 0.300 307 F C 2.342 178.202 175.800 0.101 0.000 1.088 307 F CA 2.396 60.458 58.000 0.103 0.000 1.243 307 F CB -0.062 38.990 39.000 0.086 0.000 0.996 307 F HN 0.265 nan 8.300 nan 0.000 0.483 308 E N -0.198 120.131 120.200 0.215 0.000 2.006 308 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 308 E C 2.163 178.793 176.600 0.050 0.000 0.993 308 E CA 1.447 57.906 56.400 0.099 0.000 0.808 308 E CB -1.336 28.452 29.700 0.147 0.000 0.764 308 E HN 0.493 nan 8.360 nan 0.000 0.449 309 F N 1.602 121.548 119.950 -0.007 0.000 2.167 309 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 309 F C 1.966 177.729 175.800 -0.061 0.000 1.066 309 F CA 1.382 59.367 58.000 -0.024 0.000 1.285 309 F CB 0.053 39.050 39.000 -0.003 0.000 1.032 309 F HN -0.146 nan 8.300 nan 0.000 0.495 310 V N -0.566 119.338 119.914 -0.017 0.000 2.685 310 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 310 V C 2.335 178.286 176.094 -0.237 0.000 1.054 310 V CA 1.095 63.312 62.300 -0.138 0.000 1.076 310 V CB -0.552 31.257 31.823 -0.022 0.000 0.725 310 V HN 0.082 nan 8.190 nan 0.000 0.467 311 K N 0.824 121.052 120.400 -0.287 0.000 2.152 311 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 311 K C 2.142 178.622 176.600 -0.201 0.000 1.048 311 K CA 1.564 57.677 56.287 -0.291 0.000 0.933 311 K CB -0.329 31.989 32.500 -0.304 0.000 0.721 311 K HN 0.577 nan 8.250 nan 0.000 0.447 312 Q N -0.089 119.588 119.800 -0.206 0.000 2.291 312 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 312 Q C 1.889 177.760 176.000 -0.215 0.000 0.970 312 Q CA 0.961 56.648 55.803 -0.194 0.000 0.876 312 Q CB 0.118 28.725 28.738 -0.219 0.000 0.935 312 Q HN 0.095 nan 8.270 nan 0.000 0.455 313 R N 0.180 120.526 120.500 -0.257 0.000 2.064 313 R HA 0.148 4.488 4.340 -0.000 0.000 0.221 313 R C 0.691 176.901 176.300 -0.149 0.000 1.136 313 R CA 0.771 56.734 56.100 -0.228 0.000 0.980 313 R CB -0.073 30.061 30.300 -0.277 0.000 0.876 313 R HN -0.022 nan 8.270 nan 0.000 0.437 314 R N 1.772 122.189 120.500 -0.137 0.000 2.547 314 R HA 0.142 4.482 4.340 -0.000 0.000 0.280 314 R C 0.332 176.568 176.300 -0.106 0.000 1.630 314 R CA 0.039 56.084 56.100 -0.092 0.000 1.470 314 R CB 0.568 30.832 30.300 -0.059 0.000 1.178 314 R HN 0.188 nan 8.270 nan 0.000 0.591 315 S N 1.853 117.494 115.700 -0.100 0.000 2.461 315 S HA -0.205 4.265 4.470 -0.000 0.000 0.249 315 S C 1.454 176.006 174.600 -0.079 0.000 1.012 315 S CA 1.084 59.227 58.200 -0.096 0.000 0.982 315 S CB -0.334 62.825 63.200 -0.069 0.000 0.764 315 S HN 0.557 nan 8.310 nan 0.000 0.506 316 I N 1.576 122.108 120.570 -0.063 0.000 2.830 316 I HA 0.118 4.287 4.170 -0.000 0.000 0.263 316 I C 0.912 177.003 176.117 -0.042 0.000 1.230 316 I CA -0.366 60.908 61.300 -0.043 0.000 1.480 316 I CB -0.951 37.030 38.000 -0.033 0.000 1.095 316 I HN 0.259 nan 8.210 nan 0.000 0.455 317 I N 0.817 121.342 120.570 -0.075 0.000 3.075 317 I HA -0.207 3.963 4.170 -0.000 0.000 0.320 317 I C 0.795 176.915 176.117 0.006 0.000 1.211 317 I CA 1.035 62.292 61.300 -0.072 0.000 1.463 317 I CB -0.072 37.793 38.000 -0.226 0.000 1.308 317 I HN 0.141 nan 8.210 nan 0.000 0.553 318 S N 6.783 122.531 115.700 0.081 0.000 2.891 318 S HA 0.279 4.749 4.470 -0.000 0.000 0.141 318 S C -2.584 172.064 174.600 0.081 0.000 0.993 318 S CA -0.919 57.355 58.200 0.123 0.000 1.051 318 S CB 0.342 63.562 63.200 0.034 0.000 1.657 318 S HN 0.281 nan 8.310 nan 0.000 0.482 319 P HA 0.132 nan 4.420 nan 0.000 0.262 319 P C -0.148 177.123 177.300 -0.049 0.000 1.199 319 P CA -0.027 63.170 63.100 0.161 0.000 0.763 319 P CB 0.045 31.933 31.700 0.314 0.000 0.790 320 N N 2.559 121.091 118.700 -0.280 0.000 2.395 320 N HA -0.078 4.662 4.740 -0.000 0.000 0.246 320 N C 0.602 175.950 175.510 -0.271 0.000 1.246 320 N CA 0.146 52.911 53.050 -0.474 0.000 0.879 320 N CB -0.218 37.931 38.487 -0.563 0.000 1.098 320 N HN 0.265 nan 8.380 nan 0.000 0.444 321 F N 0.098 120.018 119.950 -0.049 0.000 2.063 321 F HA -0.343 4.184 4.527 0.000 0.000 0.297 321 F C 2.843 178.683 175.800 0.066 0.000 1.099 321 F CA 1.584 59.588 58.000 0.005 0.000 1.220 321 F CB -0.801 38.193 39.000 -0.010 0.000 0.972 321 F HN 0.696 nan 8.300 nan 0.000 0.487 322 S N 0.389 116.232 115.700 0.238 0.000 2.369 322 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 322 S C 1.976 176.822 174.600 0.412 0.000 1.043 322 S CA 1.915 60.283 58.200 0.280 0.000 1.074 322 S CB -0.861 62.500 63.200 0.268 0.000 0.962 322 S HN 0.395 nan 8.310 nan 0.000 0.433 323 F N 0.059 120.098 119.950 0.148 0.000 2.161 323 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 323 F C 2.615 178.529 175.800 0.189 0.000 1.089 323 F CA 1.007 59.106 58.000 0.165 0.000 1.282 323 F CB -0.349 38.741 39.000 0.149 0.000 1.010 323 F HN 0.317 nan 8.300 nan 0.000 0.485 324 M N 1.010 120.828 119.600 0.364 0.000 2.080 324 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 324 M C 2.351 178.784 176.300 0.221 0.000 1.068 324 M CA 1.892 57.342 55.300 0.250 0.000 1.109 324 M CB -1.324 31.404 32.600 0.214 0.000 1.342 324 M HN 0.062 nan 8.290 nan 0.000 0.405 325 G N -1.226 107.708 108.800 0.223 0.000 2.418 325 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 325 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 325 G C 1.423 176.445 174.900 0.204 0.000 1.158 325 G CA 0.736 45.943 45.100 0.178 0.000 0.771 325 G HN 0.594 nan 8.290 nan 0.000 0.545 326 Q N -0.349 119.601 119.800 0.251 0.000 2.170 326 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 326 Q C 2.534 178.763 176.000 0.383 0.000 0.976 326 Q CA 0.583 56.548 55.803 0.270 0.000 0.858 326 Q CB -0.188 28.682 28.738 0.220 0.000 0.907 326 Q HN 0.423 nan 8.270 nan 0.000 0.433 327 L N 0.056 121.493 121.223 0.356 0.000 2.291 327 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 327 L C 1.982 179.008 176.870 0.261 0.000 1.120 327 L CA 0.613 55.646 54.840 0.322 0.000 0.799 327 L CB -0.043 42.162 42.059 0.243 0.000 0.925 327 L HN 0.259 nan 8.230 nan 0.000 0.446 328 L N -1.284 120.062 121.223 0.206 0.000 2.084 328 L HA -0.160 4.179 4.340 -0.000 0.000 0.202 328 L C 2.570 179.526 176.870 0.143 0.000 1.074 328 L CA 0.900 55.821 54.840 0.135 0.000 0.757 328 L CB -0.465 41.653 42.059 0.098 0.000 0.918 328 L HN 0.252 nan 8.230 nan 0.000 0.444 329 Q N -0.076 119.831 119.800 0.177 0.000 2.096 329 Q HA -0.310 4.030 4.340 -0.000 0.000 0.208 329 Q C 2.202 178.328 176.000 0.211 0.000 0.993 329 Q CA 2.399 58.303 55.803 0.169 0.000 0.862 329 Q CB -0.235 28.613 28.738 0.183 0.000 0.915 329 Q HN 0.400 nan 8.270 nan 0.000 0.416 330 F N 1.285 121.319 119.950 0.140 0.000 2.234 330 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 330 F C 2.067 177.900 175.800 0.054 0.000 1.087 330 F CA 1.786 59.867 58.000 0.135 0.000 1.340 330 F CB -0.276 38.856 39.000 0.220 0.000 1.031 330 F HN 0.211 nan 8.300 nan 0.000 0.500 331 E N 0.265 120.442 120.200 -0.038 0.000 2.023 331 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 331 E C 2.363 178.851 176.600 -0.187 0.000 1.003 331 E CA 2.147 58.450 56.400 -0.162 0.000 0.809 331 E CB -0.308 29.376 29.700 -0.027 0.000 0.755 331 E HN 0.520 nan 8.360 nan 0.000 0.449 332 S N 0.502 116.149 115.700 -0.088 0.000 2.368 332 S HA -0.339 4.131 4.470 -0.000 0.000 0.226 332 S C 2.054 176.587 174.600 -0.112 0.000 1.044 332 S CA 1.789 59.946 58.200 -0.072 0.000 1.062 332 S CB -0.779 62.407 63.200 -0.023 0.000 0.931 332 S HN 0.385 nan 8.310 nan 0.000 0.440 333 Q N 0.629 120.352 119.800 -0.129 0.000 2.077 333 Q HA -0.074 4.266 4.340 -0.000 0.000 0.206 333 Q C 2.465 178.330 176.000 -0.225 0.000 0.989 333 Q CA 1.823 57.544 55.803 -0.137 0.000 0.853 333 Q CB -0.625 28.067 28.738 -0.076 0.000 0.907 333 Q HN 0.518 nan 8.270 nan 0.000 0.418 334 V N 0.987 120.646 119.914 -0.425 0.000 2.407 334 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 334 V C 2.078 178.039 176.094 -0.221 0.000 1.055 334 V CA 1.490 63.548 62.300 -0.405 0.000 1.049 334 V CB -0.425 31.041 31.823 -0.595 0.000 0.662 334 V HN 0.359 nan 8.190 nan 0.000 0.455 335 L N -0.389 120.725 121.223 -0.181 0.000 2.156 335 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 335 L C 1.779 178.598 176.870 -0.084 0.000 1.095 335 L CA 0.511 55.282 54.840 -0.115 0.000 0.770 335 L CB -0.642 41.362 42.059 -0.093 0.000 0.914 335 L HN 0.355 nan 8.230 nan 0.000 0.439 336 A N 0.000 122.771 122.820 -0.082 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 336 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486