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 2cpx_1_A DATA FIRST_RESID 284 DATA SEQUENCE GSSGSSGEEI RKIPMFSSYN PGEPNKVLYL KNLSPRVTER DLVSLFARFQ DATA SEQUENCE EKKGPPIQFR MMTGRMRGQA FITFPNKEIA WQALHLVNGY KLYGKILVIE DATA SEQUENCE FGKNKKQRSS GPSSG 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 284 G HA2 0.000 nan 3.960 nan 0.000 0.244 284 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 284 G C 0.000 174.900 174.900 -0.001 0.000 0.946 284 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 285 S N 1.454 117.154 115.700 -0.000 0.000 2.645 285 S HA 0.147 4.616 4.470 -0.001 0.000 0.266 285 S C 0.607 175.207 174.600 -0.001 0.000 1.258 285 S CA -0.878 57.322 58.200 -0.000 0.000 0.990 285 S CB 0.793 63.993 63.200 0.000 0.000 0.967 285 S HN -0.295 8.015 8.310 0.000 0.000 0.556 286 S N 0.122 115.821 115.700 -0.001 0.000 2.560 286 S HA -0.132 4.337 4.470 -0.003 0.000 0.276 286 S C 0.587 175.187 174.600 -0.000 0.000 1.350 286 S CA 0.566 58.765 58.200 -0.002 0.000 1.024 286 S CB 0.168 63.367 63.200 -0.002 0.000 0.864 286 S HN 0.233 8.543 8.310 -0.001 0.000 0.536 287 G N 1.755 110.554 108.800 -0.001 0.000 4.197 287 G HA2 -0.130 3.832 3.960 0.003 0.000 0.197 287 G HA3 -0.130 3.832 3.960 0.003 0.000 0.197 287 G C -0.773 174.128 174.900 0.001 0.000 1.033 287 G CA 0.222 45.323 45.100 0.002 0.000 0.876 287 G HN 0.186 8.474 8.290 -0.003 0.000 0.314 288 S N 2.278 117.978 115.700 -0.001 0.000 2.525 288 S HA 0.022 4.493 4.470 0.002 0.000 0.285 288 S C -0.691 173.905 174.600 -0.007 0.000 1.283 288 S CA 1.553 59.752 58.200 -0.002 0.000 1.072 288 S CB 0.274 63.473 63.200 -0.003 0.000 0.867 288 S HN 0.035 8.344 8.310 -0.001 0.000 0.492 289 S N 3.547 119.243 115.700 -0.008 0.000 2.563 289 S HA 0.041 4.494 4.470 -0.028 0.000 0.279 289 S C -1.248 173.338 174.600 -0.024 0.000 1.155 289 S CA 0.314 58.501 58.200 -0.021 0.000 0.928 289 S CB 0.887 64.074 63.200 -0.021 0.000 1.107 289 S HN -0.126 8.183 8.310 -0.001 0.000 0.462 290 G N 5.702 114.474 108.800 -0.047 0.000 3.026 290 G HA2 -0.064 3.838 3.960 -0.096 0.000 0.252 290 G HA3 -0.064 3.877 3.960 -0.031 0.000 0.252 290 G C -0.014 174.873 174.900 -0.021 0.000 1.070 290 G CA -0.460 44.610 45.100 -0.051 0.000 1.183 290 G HN 0.103 8.360 8.290 -0.055 0.000 0.571 291 E N 1.498 121.682 120.200 -0.028 0.000 2.051 291 E HA -0.170 4.176 4.350 -0.006 0.000 0.189 291 E C 0.922 177.520 176.600 -0.004 0.000 0.979 291 E CA 1.767 58.159 56.400 -0.013 0.000 0.803 291 E CB -0.176 29.514 29.700 -0.016 0.000 0.761 291 E HN 0.329 8.664 8.360 -0.042 0.000 0.451 292 E N -1.385 118.809 120.200 -0.011 0.000 2.075 292 E HA -0.039 4.317 4.350 0.009 0.000 0.190 292 E C 0.453 177.068 176.600 0.024 0.000 0.969 292 E CA 0.218 56.620 56.400 0.004 0.000 0.815 292 E CB 0.216 29.914 29.700 -0.003 0.000 0.776 292 E HN -0.003 8.341 8.360 -0.027 0.000 0.457 293 I N -1.920 118.661 120.570 0.018 0.000 2.517 293 I HA 0.027 4.271 4.170 0.122 0.000 0.285 293 I C 0.193 176.376 176.117 0.110 0.000 1.106 293 I CA 0.235 61.588 61.300 0.088 0.000 1.402 293 I CB 0.286 38.319 38.000 0.055 0.000 1.399 293 I HN -0.579 7.616 8.210 -0.024 0.000 0.535 294 R N 7.100 127.673 120.500 0.121 0.000 3.732 294 R HA -0.011 4.373 4.340 0.073 0.000 0.258 294 R C -0.715 175.655 176.300 0.116 0.000 1.661 294 R CA -0.419 55.736 56.100 0.092 0.000 1.424 294 R CB -1.691 28.647 30.300 0.063 0.000 1.308 294 R HN 0.412 8.757 8.270 0.125 0.000 0.634 295 K N -3.677 116.841 120.400 0.196 0.000 3.239 295 K HA -0.289 4.243 4.320 0.352 0.000 0.270 295 K C -1.249 175.414 176.600 0.106 0.000 1.049 295 K CA 0.295 56.709 56.287 0.213 0.000 0.769 295 K CB -1.952 30.615 32.500 0.110 0.000 1.305 295 K HN -0.298 7.973 8.250 0.225 0.114 0.469 296 I N -0.657 119.973 120.570 0.101 0.000 2.533 296 I HA -0.081 4.034 4.170 -0.092 0.000 0.284 296 I C -1.376 174.424 176.117 -0.528 0.000 1.109 296 I CA -2.085 59.108 61.300 -0.179 0.000 1.412 296 I CB 0.418 38.350 38.000 -0.113 0.000 1.396 296 I HN -0.434 8.016 8.210 0.400 0.000 0.543 297 P HA -0.156 4.124 4.420 -0.232 0.000 0.218 297 P C -1.441 175.601 177.300 -0.429 0.000 1.150 297 P CA 1.541 64.467 63.100 -0.290 0.000 0.841 297 P CB 0.267 31.871 31.700 -0.161 0.000 0.784 298 M N -6.010 113.282 119.600 -0.513 0.000 2.215 298 M HA 0.115 4.275 4.480 -0.533 0.000 0.251 298 M C -0.666 175.395 176.300 -0.398 0.000 0.987 298 M CA -0.268 54.760 55.300 -0.453 0.000 1.025 298 M CB 0.894 33.378 32.600 -0.193 0.000 2.064 298 M HN -0.807 7.183 8.290 -0.443 0.034 0.473 299 F N 4.214 124.165 119.950 0.001 0.000 2.727 299 F HA 0.107 4.636 4.527 0.004 0.000 0.349 299 F C -0.444 175.353 175.800 -0.005 0.000 1.172 299 F CA -0.969 57.032 58.000 0.001 0.000 1.355 299 F CB -2.714 36.287 39.000 0.001 0.000 1.546 299 F HN 0.436 8.199 8.300 -0.894 0.000 0.596 300 S N 1.462 117.202 115.700 0.066 0.000 2.537 300 S HA 0.110 4.607 4.470 0.045 0.000 0.275 300 S C 0.150 174.761 174.600 0.017 0.000 1.272 300 S CA -0.024 58.194 58.200 0.030 0.000 1.050 300 S CB 0.950 64.143 63.200 -0.012 0.000 0.961 300 S HN -0.191 8.014 8.310 -0.003 0.103 0.496 301 S N 4.421 120.109 115.700 -0.020 0.000 2.641 301 S HA -0.045 4.453 4.470 0.046 0.000 0.251 301 S C -0.141 174.417 174.600 -0.071 0.000 1.332 301 S CA -0.124 58.061 58.200 -0.026 0.000 0.968 301 S CB 0.586 63.746 63.200 -0.068 0.000 0.987 301 S HN 0.021 8.310 8.310 -0.033 0.000 0.587 302 Y N -1.878 118.436 120.300 0.024 0.000 2.914 302 Y HA -0.213 4.352 4.550 0.024 0.000 0.348 302 Y C -1.060 174.856 175.900 0.026 0.000 1.278 302 Y CA 0.404 58.516 58.100 0.020 0.000 1.491 302 Y CB 0.013 38.478 38.460 0.008 0.000 1.334 302 Y HN -0.051 8.371 8.280 0.237 0.000 0.650 303 N N 1.899 120.708 118.700 0.182 0.000 2.321 303 N HA 0.261 4.960 4.740 -0.069 0.000 0.299 303 N C -1.246 174.412 175.510 0.247 0.000 1.048 303 N CA -2.995 50.109 53.050 0.091 0.000 0.836 303 N CB 1.872 40.401 38.487 0.071 0.000 1.269 303 N HN -0.051 8.501 8.380 0.287 0.000 0.486 304 P HA 0.092 4.899 4.420 0.208 -0.262 0.219 304 P C 0.143 177.636 177.300 0.322 0.000 1.154 304 P CA 0.428 63.665 63.100 0.228 0.000 0.826 304 P CB 1.240 33.044 31.700 0.173 0.000 0.795 305 G N -0.049 108.880 108.800 0.215 0.000 2.554 305 G HA2 -0.281 3.720 3.960 0.069 0.000 0.253 305 G HA3 -0.281 3.769 3.960 0.151 0.000 0.253 305 G C -1.069 173.859 174.900 0.046 0.000 1.172 305 G CA -0.362 44.818 45.100 0.133 0.000 0.950 305 G HN -0.228 8.157 8.290 0.158 0.000 0.557 306 E N 3.419 123.599 120.200 -0.034 0.000 2.266 306 E HA 0.292 4.448 4.350 -0.324 0.000 0.277 306 E C -2.024 174.136 176.600 -0.732 0.000 1.018 306 E CA -3.948 52.282 56.400 -0.283 0.000 0.840 306 E CB 1.135 30.709 29.700 -0.210 0.000 1.082 306 E HN 0.256 8.636 8.360 0.033 0.000 0.395 307 P HA 0.079 2.315 4.420 -3.639 0.000 0.282 307 P C -1.885 174.846 177.300 -0.949 0.000 1.262 307 P CA -0.201 61.908 63.100 -1.651 0.000 0.773 307 P CB 0.731 31.821 31.700 -1.018 0.000 0.879 308 N N 2.148 120.313 118.700 -0.891 0.000 2.701 308 N HA 0.156 4.748 4.740 -0.245 0.000 0.290 308 N C 0.604 176.072 175.510 -0.070 0.000 1.338 308 N CA -1.185 51.697 53.050 -0.280 0.000 0.799 308 N CB 3.377 41.797 38.487 -0.112 0.000 1.491 308 N HN -0.030 7.446 8.380 -1.506 0.000 0.540 309 K N 0.996 121.396 120.400 0.000 0.000 2.186 309 K HA -0.083 4.435 4.320 0.064 -0.159 0.202 309 K C -1.235 175.440 176.600 0.125 0.000 1.052 309 K CA 2.442 58.765 56.287 0.061 0.000 0.965 309 K CB 0.571 33.095 32.500 0.040 0.000 0.746 309 K HN 0.403 8.642 8.250 -0.018 0.000 0.457 310 V N -0.602 119.387 119.914 0.124 0.000 2.439 310 V HA 0.428 4.782 4.120 0.143 -0.148 0.282 310 V C -1.197 175.042 176.094 0.242 0.000 1.039 310 V CA -1.010 61.383 62.300 0.155 0.000 0.913 310 V CB 0.390 32.276 31.823 0.106 0.000 0.983 310 V HN -0.757 7.488 8.190 0.092 0.000 0.460 311 L N 5.732 127.092 121.223 0.228 0.000 2.330 311 L HA 0.525 5.141 4.340 0.243 -0.130 0.271 311 L C -1.503 175.526 176.870 0.265 0.000 1.013 311 L CA -1.671 53.287 54.840 0.198 0.000 0.816 311 L CB 3.068 45.150 42.059 0.039 0.000 1.287 311 L HN 0.798 9.145 8.230 0.194 0.000 0.435 312 Y N 3.740 124.047 120.300 0.012 0.000 2.447 312 Y HA 0.425 4.997 4.550 -0.189 -0.135 0.325 312 Y C -1.834 173.947 175.900 -0.198 0.000 0.976 312 Y CA -2.689 55.351 58.100 -0.101 0.000 1.280 312 Y CB 0.862 39.327 38.460 0.008 0.000 1.104 312 Y HN 0.678 8.918 8.280 0.147 0.128 0.486 313 L N 8.647 129.644 121.223 -0.377 0.000 2.312 313 L HA 0.323 4.639 4.340 -0.312 -0.163 0.281 313 L C -0.760 175.743 176.870 -0.611 0.000 1.070 313 L CA -0.153 54.468 54.840 -0.366 0.000 0.805 313 L CB 0.961 42.971 42.059 -0.083 0.000 1.174 313 L HN 0.477 8.557 8.230 -0.251 0.000 0.434 314 K N 0.290 120.398 120.400 -0.488 0.000 2.283 314 K HA 0.681 4.884 4.320 -0.419 -0.135 0.257 314 K C -0.327 176.139 176.600 -0.222 0.000 1.066 314 K CA -1.699 54.331 56.287 -0.429 0.000 0.891 314 K CB 3.579 35.765 32.500 -0.523 0.000 1.438 314 K HN 0.365 8.389 8.250 -0.376 0.000 0.464 315 N N -1.036 117.569 118.700 -0.160 0.000 2.746 315 N HA -0.354 4.346 4.740 -0.067 0.000 0.250 315 N C -2.321 173.164 175.510 -0.041 0.000 1.055 315 N CA 1.001 53.999 53.050 -0.085 0.000 0.699 315 N CB -0.654 37.783 38.487 -0.084 0.000 0.919 315 N HN 0.103 8.381 8.380 -0.170 0.000 0.548 316 L N -1.667 119.539 121.223 -0.029 0.000 2.333 316 L HA 0.327 4.696 4.340 0.048 0.000 0.280 316 L C -0.485 176.407 176.870 0.037 0.000 1.004 316 L CA -1.391 53.462 54.840 0.022 0.000 0.820 316 L CB 1.802 43.873 42.059 0.020 0.000 1.247 316 L HN -0.913 7.192 8.230 -0.049 0.096 0.416 317 S N 3.987 119.732 115.700 0.074 0.000 2.562 317 S HA 0.043 4.529 4.470 0.026 0.000 0.281 317 S C -0.236 174.374 174.600 0.017 0.000 1.333 317 S CA -2.623 55.605 58.200 0.046 0.000 1.052 317 S CB 0.647 63.885 63.200 0.064 0.000 0.884 317 S HN 0.459 8.842 8.310 0.122 0.000 0.506 318 P HA -0.157 4.263 4.420 -0.000 0.000 0.219 318 P C -0.354 176.924 177.300 -0.037 0.000 1.144 318 P CA 1.801 64.892 63.100 -0.014 0.000 0.806 318 P CB 0.057 31.746 31.700 -0.019 0.000 0.771 319 R N -4.195 116.254 120.500 -0.084 0.000 2.093 319 R HA -0.085 4.179 4.340 -0.126 0.000 0.224 319 R C 0.909 177.142 176.300 -0.113 0.000 1.101 319 R CA 0.594 56.596 56.100 -0.163 0.000 0.979 319 R CB 0.419 30.505 30.300 -0.356 0.000 0.877 319 R HN -0.751 7.406 8.270 -0.083 0.063 0.441 320 V N 0.411 120.318 119.914 -0.011 0.000 2.843 320 V HA -0.357 4.047 4.120 0.269 -0.123 0.305 320 V C 0.011 176.152 176.094 0.077 0.000 1.120 320 V CA 1.698 64.081 62.300 0.139 0.000 1.254 320 V CB -0.372 31.562 31.823 0.184 0.000 0.901 320 V HN -0.128 7.957 8.190 -0.000 0.105 0.503 321 T N -0.367 114.241 114.554 0.090 0.000 2.841 321 T HA 0.428 4.809 4.350 0.052 0.000 0.296 321 T C 0.385 175.113 174.700 0.048 0.000 1.166 321 T CA -3.423 58.710 62.100 0.055 0.000 1.007 321 T CB 3.409 72.295 68.868 0.030 0.000 1.253 321 T HN -0.186 8.418 8.240 0.134 -0.283 0.511 322 E N 2.131 122.351 120.200 0.033 0.000 2.108 322 E HA -0.576 3.798 4.350 0.039 0.000 0.203 322 E C 1.604 178.158 176.600 -0.077 0.000 1.022 322 E CA 4.323 60.723 56.400 -0.000 0.000 0.823 322 E CB 0.057 29.755 29.700 -0.003 0.000 0.744 322 E HN 0.635 9.017 8.360 0.038 0.000 0.456 323 R N -2.172 118.295 120.500 -0.054 0.000 2.133 323 R HA -0.400 3.873 4.340 -0.111 0.000 0.245 323 R C 2.204 178.458 176.300 -0.076 0.000 1.137 323 R CA 3.086 59.144 56.100 -0.070 0.000 0.947 323 R CB -0.675 29.612 30.300 -0.021 0.000 0.865 323 R HN 0.036 8.289 8.270 -0.024 0.003 0.437 324 D N -1.023 119.370 120.400 -0.012 0.000 2.116 324 D HA -0.312 4.314 4.640 -0.022 0.000 0.193 324 D C 2.337 178.593 176.300 -0.073 0.000 0.998 324 D CA 4.250 58.244 54.000 -0.011 0.000 0.836 324 D CB -0.436 40.409 40.800 0.075 0.000 0.951 324 D HN -0.358 7.952 8.370 0.026 0.076 0.449 325 L N -1.144 120.058 121.223 -0.036 0.000 2.012 325 L HA -0.379 4.026 4.340 0.108 0.000 0.210 325 L C 1.972 178.760 176.870 -0.137 0.000 1.073 325 L CA 2.922 57.792 54.840 0.050 0.000 0.748 325 L CB -0.489 41.714 42.059 0.240 0.000 0.891 325 L HN -0.827 7.324 8.230 -0.007 0.075 0.431 326 V N -1.412 118.202 119.914 -0.500 0.000 2.231 326 V HA -0.483 2.959 4.120 -1.131 0.000 0.248 326 V C 1.770 177.755 176.094 -0.183 0.000 1.054 326 V CA 4.020 65.961 62.300 -0.598 0.000 1.015 326 V CB -0.571 30.975 31.823 -0.461 0.000 0.638 326 V HN 0.168 8.102 8.190 -0.426 0.000 0.444 327 S N -1.982 113.628 115.700 -0.150 0.000 2.368 327 S HA -0.192 4.236 4.470 -0.070 0.000 0.225 327 S C 2.998 177.510 174.600 -0.145 0.000 1.030 327 S CA 2.467 60.603 58.200 -0.108 0.000 0.999 327 S CB 0.348 63.485 63.200 -0.104 0.000 0.844 327 S HN -0.519 7.692 8.310 -0.166 0.000 0.459 328 L N 0.958 122.020 121.223 -0.267 0.000 2.013 328 L HA -0.398 3.581 4.340 -0.601 0.000 0.212 328 L C 0.827 177.409 176.870 -0.479 0.000 1.073 328 L CA 3.225 57.720 54.840 -0.576 0.000 0.753 328 L CB 0.520 42.067 42.059 -0.854 0.000 0.890 328 L HN -0.036 8.055 8.230 -0.231 0.000 0.432 329 F N -8.001 112.140 119.950 0.319 0.000 2.928 329 F HA 0.161 5.238 4.527 0.916 0.000 0.337 329 F C -0.523 175.651 175.800 0.624 0.000 1.259 329 F CA -1.902 56.489 58.000 0.652 0.000 1.267 329 F CB -2.092 37.278 39.000 0.616 0.000 0.986 329 F HN -0.300 8.064 8.300 0.108 0.000 0.507 330 A N 1.060 124.119 122.820 0.397 0.000 1.898 330 A HA -0.124 4.343 4.320 0.271 0.015 0.214 330 A C 0.892 178.593 177.584 0.195 0.000 1.183 330 A CA 3.058 55.238 52.037 0.238 0.000 0.622 330 A CB -0.052 18.989 19.000 0.068 0.000 0.824 330 A HN -0.371 7.763 8.150 0.229 0.153 0.444 331 R N -1.776 118.757 120.500 0.055 0.000 2.154 331 R HA -0.386 3.908 4.340 -0.076 0.000 0.248 331 R C 1.877 178.103 176.300 -0.124 0.000 1.155 331 R CA 2.878 58.894 56.100 -0.140 0.000 0.979 331 R CB -0.849 29.229 30.300 -0.370 0.000 0.869 331 R HN 0.224 8.525 8.270 0.051 0.000 0.452 332 F N -2.703 117.380 119.950 0.222 0.000 2.206 332 F HA -0.140 4.502 4.527 0.191 0.000 0.298 332 F C 1.689 177.614 175.800 0.209 0.000 1.090 332 F CA 2.098 60.252 58.000 0.258 0.000 1.323 332 F CB -0.991 38.292 39.000 0.473 0.000 1.028 332 F HN -0.545 7.931 8.300 0.332 0.023 0.492 333 Q N 1.158 121.195 119.800 0.395 0.000 2.012 333 Q HA -0.412 4.068 4.340 0.232 0.000 0.211 333 Q C 1.645 177.743 176.000 0.164 0.000 1.009 333 Q CA 3.089 59.041 55.803 0.248 0.000 0.866 333 Q CB -0.381 28.488 28.738 0.218 0.000 0.945 333 Q HN -0.241 8.214 8.270 0.474 0.099 0.414 334 E N -3.889 116.383 120.200 0.121 0.000 2.085 334 E HA -0.281 4.112 4.350 0.071 0.000 0.194 334 E C 0.611 177.257 176.600 0.078 0.000 0.994 334 E CA 1.085 57.531 56.400 0.077 0.000 0.801 334 E CB -0.218 29.509 29.700 0.045 0.000 0.743 334 E HN -0.601 7.831 8.360 0.120 0.000 0.453 335 K N 1.103 121.556 120.400 0.089 0.000 2.606 335 K HA -0.331 4.020 4.320 0.051 0.000 0.279 335 K C -0.355 176.303 176.600 0.097 0.000 0.961 335 K CA 0.508 56.846 56.287 0.086 0.000 1.002 335 K CB 0.423 32.993 32.500 0.116 0.000 0.871 335 K HN -0.772 7.533 8.250 0.092 0.000 0.508 336 K N 1.593 122.038 120.400 0.075 0.000 2.543 336 K HA -0.294 4.061 4.320 0.058 0.000 0.279 336 K C 0.626 177.278 176.600 0.088 0.000 1.001 336 K CA 1.458 57.786 56.287 0.068 0.000 1.088 336 K CB -0.658 31.874 32.500 0.054 0.000 0.863 336 K HN 0.209 8.495 8.250 0.061 0.000 0.488 337 G N 2.655 111.500 108.800 0.075 0.000 2.627 337 G HA2 -0.157 3.842 3.960 0.064 0.000 0.680 337 G HA3 -0.157 3.863 3.960 0.100 0.000 0.680 337 G C -2.941 172.001 174.900 0.070 0.000 1.341 337 G CA -0.905 44.242 45.100 0.078 0.000 0.835 337 G HN -0.174 8.153 8.290 0.062 0.000 0.643 338 P HA 0.020 4.463 4.420 0.038 0.000 0.267 338 P C -2.075 175.249 177.300 0.041 0.000 1.195 338 P CA -0.950 62.174 63.100 0.040 0.000 0.773 338 P CB -0.112 31.605 31.700 0.028 0.000 0.837 339 P HA -0.152 4.308 4.420 0.066 0.000 0.263 339 P C -0.750 176.555 177.300 0.007 0.000 1.175 339 P CA 0.483 63.610 63.100 0.045 0.000 0.761 339 P CB 0.440 32.168 31.700 0.047 0.000 0.794 340 I N 2.455 123.026 120.570 0.002 0.000 2.529 340 I HA -0.117 3.882 4.170 -0.286 0.000 0.284 340 I C -0.201 175.826 176.117 -0.149 0.000 1.082 340 I CA 0.033 61.212 61.300 -0.202 0.000 1.406 340 I CB 0.482 38.262 38.000 -0.366 0.000 1.405 340 I HN -0.010 8.246 8.210 0.076 0.000 0.548 341 Q N 5.524 125.132 119.800 -0.321 0.000 2.241 341 Q HA 0.258 4.627 4.340 0.049 0.000 0.254 341 Q C -1.265 174.513 176.000 -0.371 0.000 0.917 341 Q CA -0.946 54.760 55.803 -0.161 0.000 0.919 341 Q CB 2.140 30.816 28.738 -0.103 0.000 1.237 341 Q HN 0.034 8.059 8.270 -0.408 0.000 0.434 342 F N 0.852 120.785 119.950 -0.029 0.000 2.532 342 F HA 0.419 4.953 4.527 0.013 0.000 0.321 342 F C -0.206 175.631 175.800 0.062 0.000 1.089 342 F CA -0.822 57.188 58.000 0.017 0.000 0.926 342 F CB 2.987 42.006 39.000 0.031 0.000 1.168 342 F HN 0.231 8.717 8.300 0.309 0.000 0.459 343 R N 3.432 124.090 120.500 0.265 0.000 2.574 343 R HA 0.456 4.916 4.340 0.200 0.000 0.288 343 R C -2.449 174.019 176.300 0.280 0.000 1.004 343 R CA -1.514 54.731 56.100 0.243 0.000 0.895 343 R CB 4.068 34.502 30.300 0.222 0.000 1.191 343 R HN 0.810 9.238 8.270 0.264 0.000 0.444 344 M N 5.573 125.306 119.600 0.221 0.000 2.364 344 M HA 0.117 4.710 4.480 0.188 0.000 0.334 344 M C -1.768 174.652 176.300 0.200 0.000 1.107 344 M CA -0.350 55.063 55.300 0.189 0.000 0.988 344 M CB 3.002 35.681 32.600 0.132 0.000 1.673 344 M HN 0.374 8.775 8.290 0.185 0.000 0.441 345 M N 5.558 125.283 119.600 0.208 0.000 2.209 345 M HA 0.325 4.936 4.480 0.218 0.000 0.355 345 M C -1.458 174.921 176.300 0.132 0.000 1.171 345 M CA -0.159 55.272 55.300 0.218 0.000 1.069 345 M CB 1.895 34.692 32.600 0.328 0.000 1.622 345 M HN 0.133 8.523 8.290 0.166 0.000 0.459 346 T N 1.919 116.538 114.554 0.109 0.000 3.630 346 T HA 0.264 4.655 4.350 0.069 0.000 0.238 346 T C -0.162 174.577 174.700 0.065 0.000 1.195 346 T CA -1.892 60.252 62.100 0.075 0.000 1.433 346 T CB 0.382 69.285 68.868 0.059 0.000 0.940 346 T HN 0.277 8.586 8.240 0.115 0.000 0.641 347 G N 0.954 109.799 108.800 0.074 0.000 2.568 347 G HA2 0.190 4.181 3.960 0.052 0.000 0.293 347 G HA3 0.190 4.191 3.960 0.069 0.000 0.293 347 G C -0.766 174.163 174.900 0.048 0.000 1.347 347 G CA -1.468 43.668 45.100 0.061 0.000 1.039 347 G HN -0.198 8.146 8.290 0.091 0.000 0.523 348 R N -2.040 118.485 120.500 0.041 0.000 2.204 348 R HA -0.316 4.040 4.340 0.028 0.000 0.253 348 R C -0.432 175.889 176.300 0.034 0.000 1.172 348 R CA 1.719 57.838 56.100 0.033 0.000 0.994 348 R CB 0.009 30.327 30.300 0.029 0.000 0.874 348 R HN 0.106 8.401 8.270 0.041 0.000 0.462 349 M N -0.055 119.571 119.600 0.043 0.000 2.007 349 M HA 0.104 4.602 4.480 0.031 0.000 0.285 349 M C -1.387 174.941 176.300 0.047 0.000 0.893 349 M CA -1.191 54.133 55.300 0.041 0.000 0.925 349 M CB 0.712 33.338 32.600 0.043 0.000 1.568 349 M HN -0.518 7.750 8.290 0.053 0.054 0.414 350 R N 4.860 125.382 120.500 0.036 0.000 2.652 350 R HA -0.049 4.321 4.340 0.050 0.000 0.271 350 R C 0.728 177.040 176.300 0.020 0.000 1.129 350 R CA -0.125 55.996 56.100 0.036 0.000 1.200 350 R CB 0.503 30.820 30.300 0.028 0.000 1.146 350 R HN 0.262 8.550 8.270 0.029 0.000 0.581 351 G N -0.796 108.010 108.800 0.011 0.000 2.151 351 G HA2 -0.229 3.940 3.960 -0.010 0.000 0.156 351 G HA3 -0.229 3.719 3.960 -0.019 0.000 0.156 351 G C -1.905 172.956 174.900 -0.066 0.000 1.017 351 G CA -0.121 44.968 45.100 -0.017 0.000 0.686 351 G HN 0.374 8.677 8.290 0.022 0.000 0.503 352 Q N -2.323 117.443 119.800 -0.058 0.000 2.418 352 Q HA 0.844 5.155 4.340 -0.300 -0.151 0.282 352 Q C -2.329 173.583 176.000 -0.147 0.000 1.044 352 Q CA -0.977 54.727 55.803 -0.164 0.000 0.813 352 Q CB 4.525 33.234 28.738 -0.049 0.000 1.428 352 Q HN -0.682 7.584 8.270 -0.006 0.000 0.402 353 A N -0.859 121.746 122.820 -0.359 0.000 2.599 353 A HA 0.366 4.658 4.320 -0.047 0.000 0.290 353 A C -2.708 174.570 177.584 -0.510 0.000 1.101 353 A CA -0.113 51.781 52.037 -0.238 0.000 0.674 353 A CB 3.492 22.496 19.000 0.006 0.000 1.277 353 A HN 1.030 8.750 8.150 -0.561 0.093 0.419 354 F N -3.609 116.462 119.950 0.202 0.000 2.569 354 F HA 0.685 5.510 4.527 0.215 -0.169 0.312 354 F C -1.476 174.355 175.800 0.052 0.000 1.109 354 F CA -1.366 56.731 58.000 0.162 0.000 0.919 354 F CB 4.366 43.438 39.000 0.119 0.000 1.211 354 F HN 0.711 9.102 8.300 0.338 0.112 0.446 355 I N 0.847 121.494 120.570 0.129 0.000 2.498 355 I HA 0.434 4.564 4.170 -0.261 -0.117 0.290 355 I C -0.965 175.059 176.117 -0.154 0.000 1.032 355 I CA -1.096 60.096 61.300 -0.180 0.000 1.073 355 I CB 3.918 41.693 38.000 -0.374 0.000 1.251 355 I HN 0.473 8.791 8.210 0.180 0.000 0.426 356 T N 8.389 122.759 114.554 -0.306 0.000 2.756 356 T HA 0.409 4.879 4.350 -0.010 -0.126 0.290 356 T C -0.889 173.623 174.700 -0.313 0.000 0.985 356 T CA -0.078 61.920 62.100 -0.169 0.000 0.955 356 T CB 0.502 69.305 68.868 -0.109 0.000 0.930 356 T HN 0.575 8.552 8.240 -0.438 0.000 0.451 357 F N 6.441 126.288 119.950 -0.171 0.000 2.403 357 F HA 0.380 4.810 4.527 -0.162 0.000 0.326 357 F C -1.088 174.673 175.800 -0.066 0.000 1.081 357 F CA -1.275 56.640 58.000 -0.143 0.000 1.041 357 F CB 0.901 39.804 39.000 -0.162 0.000 1.234 357 F HN 0.060 8.503 8.300 0.239 0.000 0.503 358 P HA -0.253 4.199 4.420 0.053 0.000 0.217 358 P C -1.727 175.625 177.300 0.087 0.000 1.151 358 P CA 1.669 64.826 63.100 0.095 0.000 0.849 358 P CB 0.288 32.056 31.700 0.113 0.000 0.787 359 N N -6.110 112.658 118.700 0.113 0.000 3.020 359 N HA 0.072 4.844 4.740 0.052 0.000 0.248 359 N C 0.115 175.661 175.510 0.060 0.000 1.480 359 N CA -1.098 51.994 53.050 0.070 0.000 0.874 359 N CB 2.188 40.709 38.487 0.055 0.000 1.433 359 N HN -0.464 7.994 8.380 0.168 0.024 0.530 360 K N 1.350 121.764 120.400 0.023 0.000 2.025 360 K HA -0.222 4.282 4.320 -0.010 -0.190 0.207 360 K C 1.159 177.783 176.600 0.039 0.000 1.049 360 K CA 3.311 59.593 56.287 -0.008 0.000 0.933 360 K CB -0.453 32.004 32.500 -0.072 0.000 0.714 360 K HN 0.395 8.653 8.250 0.014 0.000 0.438 361 E N 0.138 120.378 120.200 0.068 0.000 2.026 361 E HA -0.326 4.167 4.350 0.239 0.000 0.206 361 E C 2.181 178.820 176.600 0.064 0.000 1.028 361 E CA 3.122 59.596 56.400 0.125 0.000 0.845 361 E CB -0.708 29.046 29.700 0.089 0.000 0.772 361 E HN 0.235 8.623 8.360 0.047 0.000 0.462 362 I N -0.961 119.617 120.570 0.013 0.000 2.118 362 I HA -0.508 3.656 4.170 -0.010 0.000 0.241 362 I C 1.722 177.589 176.117 -0.417 0.000 1.070 362 I CA 2.819 64.079 61.300 -0.067 0.000 1.327 362 I CB -0.528 37.519 38.000 0.079 0.000 1.034 362 I HN -0.269 7.969 8.210 0.047 0.000 0.405 363 A N -0.179 122.352 122.820 -0.481 0.000 1.881 363 A HA -0.412 2.601 4.320 -2.179 0.000 0.219 363 A C 1.544 178.900 177.584 -0.379 0.000 1.215 363 A CA 3.294 54.838 52.037 -0.821 0.000 0.648 363 A CB -0.781 18.107 19.000 -0.188 0.000 0.832 363 A HN -0.494 7.544 8.150 -0.186 0.000 0.455 364 W N -0.886 120.340 121.300 -0.124 0.000 2.311 364 W HA -0.484 4.486 4.660 0.516 0.000 0.326 364 W C 1.811 178.339 176.519 0.014 0.000 1.239 364 W CA 2.245 59.674 57.345 0.140 0.000 1.258 364 W CB -0.650 28.855 29.460 0.075 0.000 1.165 364 W HN 0.137 8.427 8.180 0.184 0.000 0.466 365 Q N -2.510 117.077 119.800 -0.356 0.000 2.103 365 Q HA -0.623 3.256 4.340 -0.769 0.000 0.213 365 Q C 2.628 178.530 176.000 -0.163 0.000 1.008 365 Q CA 3.243 58.786 55.803 -0.433 0.000 0.879 365 Q CB -0.490 28.124 28.738 -0.207 0.000 0.946 365 Q HN -0.368 7.794 8.270 -0.182 0.000 0.413 366 A N -1.714 120.898 122.820 -0.346 0.000 1.933 366 A HA -0.316 4.080 4.320 0.126 0.000 0.218 366 A C 1.587 179.155 177.584 -0.027 0.000 1.175 366 A CA 3.083 54.875 52.037 -0.409 0.000 0.628 366 A CB -0.561 17.515 19.000 -1.540 0.000 0.814 366 A HN -0.141 7.675 8.150 -0.559 -0.001 0.444 367 L N -1.466 119.700 121.223 -0.094 0.000 1.961 367 L HA -0.355 4.014 4.340 0.048 0.000 0.210 367 L C 1.494 178.453 176.870 0.150 0.000 1.072 367 L CA 2.931 57.796 54.840 0.043 0.000 0.749 367 L CB -0.265 41.794 42.059 -0.000 0.000 0.889 367 L HN -0.133 7.858 8.230 -0.185 0.128 0.432 368 H N -2.139 116.993 119.070 0.102 0.000 2.460 368 H HA -0.299 4.343 4.556 0.143 0.000 0.297 368 H C 2.444 177.812 175.328 0.066 0.000 1.103 368 H CA 2.823 58.929 56.048 0.098 0.000 1.292 368 H CB 0.365 30.153 29.762 0.044 0.000 1.376 368 H HN -0.481 7.975 8.280 0.294 0.000 0.531 369 L N -2.090 119.220 121.223 0.145 0.000 2.068 369 L HA -0.147 4.255 4.340 0.102 0.000 0.204 369 L C 0.928 177.866 176.870 0.114 0.000 1.076 369 L CA 2.229 57.151 54.840 0.137 0.000 0.753 369 L CB 0.963 43.163 42.059 0.235 0.000 0.910 369 L HN -0.522 7.678 8.230 0.159 0.125 0.439 370 V N -4.815 115.201 119.914 0.169 0.000 3.189 370 V HA 0.029 4.198 4.120 0.083 0.000 0.366 370 V C -1.237 174.947 176.094 0.151 0.000 1.313 370 V CA -0.973 61.406 62.300 0.131 0.000 1.302 370 V CB -1.536 30.344 31.823 0.095 0.000 1.260 370 V HN -0.074 8.145 8.190 0.234 0.111 0.484 371 N N 2.341 121.097 118.700 0.094 0.000 2.448 371 N HA -0.176 4.654 4.740 0.150 0.000 0.250 371 N C 0.354 175.917 175.510 0.089 0.000 1.136 371 N CA 0.716 53.819 53.050 0.088 0.000 0.953 371 N CB -0.657 37.819 38.487 -0.018 0.000 1.251 371 N HN -0.820 7.489 8.380 0.048 0.099 0.502 372 G N 4.179 113.063 108.800 0.139 0.000 2.270 372 G HA2 -0.406 3.781 3.960 0.114 0.000 0.224 372 G HA3 -0.406 3.602 3.960 0.079 0.000 0.224 372 G C -1.807 173.148 174.900 0.091 0.000 1.079 372 G CA -0.254 44.910 45.100 0.107 0.000 0.807 372 G HN 0.067 8.453 8.290 0.161 0.000 0.492 373 Y N 1.388 121.679 120.300 -0.015 0.000 2.539 373 Y HA -0.075 4.447 4.550 -0.047 0.000 0.352 373 Y C -0.757 175.104 175.900 -0.065 0.000 1.004 373 Y CA -0.941 57.130 58.100 -0.049 0.000 1.278 373 Y CB 0.634 39.050 38.460 -0.074 0.000 1.136 373 Y HN -0.545 7.867 8.280 0.220 0.000 0.528 374 K N 9.479 129.598 120.400 -0.468 0.000 2.419 374 K HA 0.016 4.438 4.320 -0.213 -0.229 0.282 374 K C -1.126 175.152 176.600 -0.537 0.000 1.056 374 K CA 0.545 56.600 56.287 -0.387 0.000 1.035 374 K CB 0.199 32.516 32.500 -0.304 0.000 0.921 374 K HN 0.275 8.256 8.250 -0.449 0.000 0.472 375 L N 7.695 128.743 121.223 -0.292 0.000 2.409 375 L HA 0.307 4.363 4.340 -0.473 0.000 0.272 375 L C -1.143 175.613 176.870 -0.190 0.000 0.980 375 L CA -0.248 54.391 54.840 -0.336 0.000 0.826 375 L CB 2.793 44.726 42.059 -0.210 0.000 1.268 375 L HN 0.518 8.540 8.230 -0.171 0.105 0.407 376 Y N 3.166 123.439 120.300 -0.044 0.000 3.225 376 Y HA -0.354 4.177 4.550 -0.032 0.000 0.211 376 Y C -0.172 175.705 175.900 -0.038 0.000 1.223 376 Y CA 0.306 58.386 58.100 -0.032 0.000 1.284 376 Y CB -2.638 35.813 38.460 -0.015 0.000 1.367 376 Y HN 0.550 8.505 8.280 -0.542 0.000 0.566 377 G N -4.052 104.768 108.800 0.034 0.000 2.272 377 G HA2 -0.351 3.593 3.960 -0.027 0.000 0.280 377 G HA3 -0.351 3.624 3.960 0.025 0.000 0.280 377 G C -1.253 173.651 174.900 0.007 0.000 1.067 377 G CA 0.021 45.126 45.100 0.008 0.000 0.902 377 G HN 0.152 8.411 8.290 -0.034 0.010 0.500 378 K N -1.760 118.633 120.400 -0.011 0.000 2.498 378 K HA 0.318 4.635 4.320 -0.005 0.000 0.254 378 K C -1.690 174.891 176.600 -0.032 0.000 0.933 378 K CA -1.959 54.324 56.287 -0.006 0.000 0.806 378 K CB 2.985 35.502 32.500 0.028 0.000 1.301 378 K HN -0.742 7.394 8.250 -0.043 0.089 0.432 379 I N 3.306 123.863 120.570 -0.022 0.000 2.256 379 I HA 0.043 4.196 4.170 -0.030 0.000 0.294 379 I C -0.568 175.543 176.117 -0.009 0.000 1.127 379 I CA -2.199 59.091 61.300 -0.016 0.000 1.247 379 I CB -1.751 36.248 38.000 -0.001 0.000 1.460 379 I HN 0.241 8.503 8.210 -0.016 -0.062 0.511 380 L N 8.236 129.462 121.223 0.006 0.000 2.513 380 L HA -0.097 4.384 4.340 -0.028 -0.158 0.272 380 L C -1.186 175.681 176.870 -0.005 0.000 1.187 380 L CA 0.300 55.144 54.840 0.007 0.000 0.895 380 L CB 0.944 43.044 42.059 0.069 0.000 1.147 380 L HN -0.195 8.038 8.230 0.006 0.000 0.483 381 V N 6.141 125.990 119.914 -0.109 0.000 2.350 381 V HA 0.200 4.266 4.120 -0.089 0.000 0.285 381 V C -1.043 174.882 176.094 -0.282 0.000 1.014 381 V CA -0.769 61.390 62.300 -0.235 0.000 0.831 381 V CB 0.640 32.187 31.823 -0.461 0.000 1.000 381 V HN -0.147 7.957 8.190 -0.143 0.000 0.433 382 I N 8.641 129.129 120.570 -0.137 0.000 2.396 382 I HA 0.121 4.304 4.170 -0.176 -0.119 0.292 382 I C -0.630 175.358 176.117 -0.215 0.000 0.999 382 I CA -0.245 60.974 61.300 -0.136 0.000 1.310 382 I CB 1.008 39.001 38.000 -0.011 0.000 1.404 382 I HN 0.003 8.224 8.210 0.019 0.000 0.496 383 E N 2.918 122.974 120.200 -0.239 0.000 2.431 383 E HA 0.485 4.671 4.350 -0.275 0.000 0.268 383 E C -1.290 175.177 176.600 -0.222 0.000 0.953 383 E CA -2.690 53.580 56.400 -0.216 0.000 0.810 383 E CB 4.375 34.047 29.700 -0.047 0.000 1.369 383 E HN 0.047 8.180 8.360 -0.193 0.111 0.440 384 F N -1.193 118.833 119.950 0.126 0.000 2.450 384 F HA 0.368 5.059 4.527 0.093 -0.108 0.332 384 F C 0.881 176.746 175.800 0.108 0.000 1.093 384 F CA -0.815 57.243 58.000 0.096 0.000 1.003 384 F CB 1.870 40.895 39.000 0.043 0.000 1.151 384 F HN 0.437 8.799 8.300 0.103 0.000 0.474 385 G N 2.653 111.642 108.800 0.315 0.000 2.522 385 G HA2 0.018 4.080 3.960 0.171 0.000 0.223 385 G HA3 0.018 4.066 3.960 0.147 0.000 0.223 385 G C -1.926 173.042 174.900 0.113 0.000 1.565 385 G CA 0.343 45.551 45.100 0.181 0.000 1.053 385 G HN 0.726 9.134 8.290 0.356 0.095 0.547 386 K N -4.033 116.395 120.400 0.047 0.000 2.672 386 K HA 0.009 4.340 4.320 0.018 0.000 0.295 386 K C -1.767 174.827 176.600 -0.010 0.000 1.042 386 K CA -1.157 55.139 56.287 0.016 0.000 0.869 386 K CB 1.089 33.597 32.500 0.013 0.000 1.541 386 K HN -0.370 7.899 8.250 0.031 0.000 0.396 387 N N 1.724 120.414 118.700 -0.017 0.000 2.439 387 N HA 0.274 4.998 4.740 -0.027 0.000 0.249 387 N C -0.859 174.634 175.510 -0.027 0.000 1.003 387 N CA -0.303 52.733 53.050 -0.025 0.000 0.942 387 N CB 0.157 38.629 38.487 -0.026 0.000 1.115 387 N HN 0.151 8.522 8.380 -0.014 0.000 0.505 388 K N 1.516 121.895 120.400 -0.034 0.000 2.512 388 K HA 0.088 4.389 4.320 -0.031 0.000 0.263 388 K C -0.402 176.176 176.600 -0.038 0.000 0.966 388 K CA -0.368 55.897 56.287 -0.037 0.000 0.851 388 K CB 1.197 33.670 32.500 -0.046 0.000 1.395 388 K HN -0.087 8.141 8.250 -0.037 0.000 0.440 389 K N -0.038 120.342 120.400 -0.034 0.000 3.150 389 K HA -0.288 4.015 4.320 -0.029 0.000 0.267 389 K C -1.350 175.233 176.600 -0.028 0.000 1.028 389 K CA 0.636 56.904 56.287 -0.032 0.000 0.753 389 K CB -1.354 31.123 32.500 -0.039 0.000 1.288 389 K HN 0.343 8.574 8.250 -0.031 0.000 0.473 390 Q N -1.814 117.971 119.800 -0.025 0.000 2.205 390 Q HA 0.025 4.351 4.340 -0.023 0.000 0.249 390 Q C -0.103 175.886 176.000 -0.019 0.000 0.948 390 Q CA -0.196 55.593 55.803 -0.022 0.000 0.895 390 Q CB 0.947 29.672 28.738 -0.022 0.000 1.249 390 Q HN -0.263 7.993 8.270 -0.024 0.000 0.458 391 R N 1.662 122.151 120.500 -0.017 0.000 2.604 391 R HA 0.177 4.508 4.340 -0.015 0.000 0.287 391 R C -0.155 176.136 176.300 -0.014 0.000 0.970 391 R CA -0.391 55.700 56.100 -0.015 0.000 0.946 391 R CB 1.261 31.552 30.300 -0.014 0.000 1.127 391 R HN 0.273 8.532 8.270 -0.018 0.000 0.473 392 S N 1.957 117.650 115.700 -0.013 0.000 2.489 392 S HA 0.152 4.615 4.470 -0.012 0.000 0.237 392 S C -0.154 174.439 174.600 -0.010 0.000 1.220 392 S CA 0.380 58.573 58.200 -0.012 0.000 1.231 392 S CB -0.039 63.154 63.200 -0.011 0.000 0.900 392 S HN 0.218 8.520 8.310 -0.012 0.000 0.492 393 S N 0.084 115.778 115.700 -0.010 0.000 2.599 393 S HA 0.741 5.205 4.470 -0.009 0.000 0.294 393 S C -1.598 172.997 174.600 -0.009 0.000 1.094 393 S CA -0.752 57.442 58.200 -0.009 0.000 0.931 393 S CB 1.678 64.873 63.200 -0.009 0.000 1.093 393 S HN -0.070 8.154 8.310 -0.011 0.079 0.488 394 G N 1.583 110.379 108.800 -0.008 0.000 2.287 394 G HA2 0.123 4.078 3.960 -0.007 0.000 0.303 394 G HA3 0.123 4.078 3.960 -0.008 0.000 0.303 394 G C -2.200 172.696 174.900 -0.006 0.000 2.212 394 G CA 0.139 45.235 45.100 -0.007 0.000 0.928 394 G HN -0.111 8.174 8.290 -0.007 0.000 0.440 395 P HA 0.105 4.522 4.420 -0.005 0.000 0.241 395 P C -0.235 177.062 177.300 -0.005 0.000 1.191 395 P CA -0.405 62.692 63.100 -0.005 0.000 0.771 395 P CB 0.457 32.154 31.700 -0.005 0.000 0.929 396 S N 0.249 115.946 115.700 -0.005 0.000 2.525 396 S HA -0.048 4.419 4.470 -0.004 0.000 0.282 396 S C -0.302 174.296 174.600 -0.004 0.000 1.324 396 S CA 1.718 59.916 58.200 -0.004 0.000 1.025 396 S CB 0.206 63.403 63.200 -0.005 0.000 0.820 396 S HN -0.095 8.146 8.310 -0.005 0.067 0.514 397 S N -0.727 114.971 115.700 -0.004 0.000 2.697 397 S HA 0.147 4.615 4.470 -0.004 0.000 0.289 397 S C -1.464 173.134 174.600 -0.003 0.000 1.149 397 S CA -1.120 57.078 58.200 -0.003 0.000 0.850 397 S CB 1.221 64.420 63.200 -0.003 0.000 1.151 397 S HN 0.041 8.349 8.310 -0.003 0.000 0.491 398 G N 0.000 108.798 108.800 -0.003 0.000 5.446 398 G HA2 0.000 nan 3.960 nan 0.000 0.244 398 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 398 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 398 G HN 0.000 8.288 8.290 -0.003 0.000 0.925