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 3jv4_1_D DATA FIRST_RESID 245 DATA SEQUENCE ASNLKIVRMD RTAGCVTGGE EIYLLCDKVQ KDDIQIRFYE EEENGGVWEG DATA SEQUENCE FGDFSPTDVH RQFAIVFKTP KYKDVNITKP ASVFVQLRRK SDLETSEPKP DATA SEQUENCE FLYYPEIKDK EEVQR 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 245 A HA 0.000 nan 4.320 nan 0.000 0.244 245 A C 0.000 177.566 177.584 -0.030 0.000 1.274 245 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 245 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 246 S N -0.684 115.001 115.700 -0.026 0.000 2.552 246 S HA 0.243 4.713 4.470 -0.000 0.000 0.183 246 S C -0.138 174.452 174.600 -0.018 0.000 0.841 246 S CA 0.269 58.457 58.200 -0.020 0.000 1.048 246 S CB -1.031 62.159 63.200 -0.016 0.000 1.714 246 S HN 0.697 nan 8.310 nan 0.000 0.488 247 N N 0.713 119.400 118.700 -0.022 0.000 2.325 247 N HA 0.353 5.093 4.740 -0.000 0.000 0.220 247 N C -0.442 175.049 175.510 -0.030 0.000 1.176 247 N CA -0.203 52.834 53.050 -0.022 0.000 0.861 247 N CB 0.531 39.004 38.487 -0.023 0.000 1.230 247 N HN 0.386 nan 8.380 nan 0.000 0.479 248 L N 1.658 122.861 121.223 -0.035 0.000 2.322 248 L HA 0.475 4.815 4.340 -0.000 0.000 0.279 248 L C -0.507 176.341 176.870 -0.036 0.000 1.036 248 L CA -0.509 54.304 54.840 -0.045 0.000 0.807 248 L CB 1.846 43.878 42.059 -0.045 0.000 1.226 248 L HN -0.017 nan 8.230 nan 0.000 0.433 249 K N 2.978 123.356 120.400 -0.037 0.000 2.553 249 K HA 0.433 4.753 4.320 -0.000 0.000 0.250 249 K C -1.470 175.121 176.600 -0.014 0.000 0.953 249 K CA -0.721 55.554 56.287 -0.020 0.000 0.800 249 K CB 1.933 34.431 32.500 -0.004 0.000 1.243 249 K HN 0.370 nan 8.250 nan 0.000 0.435 250 I N 4.436 124.999 120.570 -0.012 0.000 2.496 250 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 250 I C 0.739 176.872 176.117 0.025 0.000 1.080 250 I CA 0.334 61.635 61.300 0.001 0.000 1.404 250 I CB 1.572 39.570 38.000 -0.003 0.000 1.403 250 I HN 0.543 nan 8.210 nan 0.000 0.539 251 V N 5.906 125.846 119.914 0.044 0.000 3.151 251 V HA 0.360 4.480 4.120 -0.000 0.000 0.241 251 V C 0.756 176.888 176.094 0.064 0.000 1.173 251 V CA 0.393 62.726 62.300 0.056 0.000 1.154 251 V CB -0.199 31.667 31.823 0.072 0.000 0.898 251 V HN 0.602 nan 8.190 nan 0.000 0.473 252 R N -0.626 119.920 120.500 0.077 0.000 2.716 252 R HA 0.694 5.034 4.340 -0.000 0.000 0.271 252 R C -1.544 174.823 176.300 0.111 0.000 1.028 252 R CA -0.393 55.758 56.100 0.085 0.000 0.883 252 R CB 2.252 32.603 30.300 0.085 0.000 1.250 252 R HN 0.131 nan 8.270 nan 0.000 0.465 253 M N 1.113 120.781 119.600 0.114 0.000 2.413 253 M HA 0.169 4.649 4.480 -0.000 0.000 0.287 253 M C 0.092 176.458 176.300 0.109 0.000 1.186 253 M CA -0.674 54.716 55.300 0.149 0.000 0.927 253 M CB 2.496 35.204 32.600 0.179 0.000 1.715 253 M HN 0.606 nan 8.290 nan 0.000 0.478 254 D N 0.765 121.230 120.400 0.108 0.000 2.349 254 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 254 D C -0.029 176.288 176.300 0.028 0.000 1.029 254 D CA 0.456 54.478 54.000 0.036 0.000 0.879 254 D CB 0.454 41.235 40.800 -0.031 0.000 0.906 254 D HN 0.353 nan 8.370 nan 0.000 0.528 255 R N -0.785 119.758 120.500 0.072 0.000 2.563 255 R HA 0.260 4.600 4.340 -0.000 0.000 0.262 255 R C -0.353 175.996 176.300 0.082 0.000 1.128 255 R CA -0.092 56.036 56.100 0.046 0.000 0.969 255 R CB 1.224 31.547 30.300 0.039 0.000 1.251 255 R HN -0.046 nan 8.270 nan 0.000 0.442 256 T N -0.298 114.224 114.554 -0.053 0.000 3.174 256 T HA 0.736 5.086 4.350 -0.000 0.000 0.269 256 T C 0.088 174.396 174.700 -0.653 0.000 1.017 256 T CA 0.219 62.245 62.100 -0.124 0.000 0.899 256 T CB 0.489 69.327 68.868 -0.049 0.000 1.077 256 T HN 0.550 nan 8.240 nan 0.000 0.552 257 A N -0.464 121.819 122.820 -0.895 0.000 2.594 257 A HA 0.856 5.176 4.320 -0.000 0.000 0.296 257 A C -0.371 176.745 177.584 -0.779 0.000 1.056 257 A CA -0.397 50.914 52.037 -1.210 0.000 0.693 257 A CB 1.047 19.753 19.000 -0.490 0.000 1.278 257 A HN 0.809 nan 8.150 nan 0.000 0.408 258 G N -1.004 107.246 108.800 -0.917 0.000 2.649 258 G HA2 0.577 4.537 3.960 -0.000 0.000 0.290 258 G HA3 0.577 4.537 3.960 -0.000 0.000 0.290 258 G C -0.595 173.507 174.900 -1.330 0.000 1.426 258 G CA 0.095 44.793 45.100 -0.671 0.000 0.794 258 G HN 1.853 nan 8.290 nan 0.000 0.483 259 C N 0.095 118.864 119.300 -0.884 0.000 2.644 259 C HA 0.318 4.778 4.460 -0.000 0.000 0.417 259 C C 2.194 177.116 174.990 -0.114 0.000 1.304 259 C CA -0.014 58.666 59.018 -0.564 0.000 2.035 259 C CB 0.567 28.321 27.740 0.023 0.000 2.673 259 C HN 0.760 nan 8.230 nan 0.000 0.602 260 V N 5.208 125.113 119.914 -0.016 0.000 3.140 260 V HA -0.098 4.022 4.120 -0.000 0.000 0.269 260 V C 2.098 178.224 176.094 0.052 0.000 1.149 260 V CA 2.593 64.927 62.300 0.056 0.000 1.162 260 V CB -0.567 31.214 31.823 -0.070 0.000 0.756 260 V HN 1.110 nan 8.190 nan 0.000 0.523 261 T N -0.256 114.337 114.554 0.065 0.000 3.054 261 T HA 0.339 4.689 4.350 -0.000 0.000 0.259 261 T C 0.876 175.623 174.700 0.078 0.000 1.092 261 T CA 0.891 63.027 62.100 0.061 0.000 1.121 261 T CB -0.198 68.703 68.868 0.055 0.000 0.912 261 T HN 0.959 nan 8.240 nan 0.000 0.489 262 G N -0.217 108.647 108.800 0.107 0.000 2.814 262 G HA2 0.242 4.202 3.960 -0.000 0.000 0.677 262 G HA3 0.242 4.202 3.960 -0.000 0.000 0.677 262 G C 0.725 175.663 174.900 0.063 0.000 1.429 262 G CA -0.369 44.790 45.100 0.098 0.000 0.868 262 G HN 1.100 nan 8.290 nan 0.000 0.553 263 G N -1.028 107.804 108.800 0.053 0.000 2.238 263 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 263 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 263 G C 0.211 175.126 174.900 0.025 0.000 0.996 263 G CA 0.981 46.109 45.100 0.046 0.000 0.632 263 G HN 1.423 nan 8.290 nan 0.000 0.503 264 E N 1.589 121.796 120.200 0.012 0.000 2.217 264 E HA 0.424 4.773 4.350 -0.000 0.000 0.279 264 E C 0.345 176.908 176.600 -0.061 0.000 1.068 264 E CA -0.181 56.216 56.400 -0.005 0.000 0.882 264 E CB 0.980 30.685 29.700 0.007 0.000 1.039 264 E HN 0.496 nan 8.360 nan 0.000 0.418 265 E N 3.509 123.677 120.200 -0.054 0.000 2.413 265 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 265 E C -0.560 175.952 176.600 -0.147 0.000 1.015 265 E CA 0.107 56.443 56.400 -0.106 0.000 0.916 265 E CB 0.564 30.271 29.700 0.011 0.000 0.947 265 E HN 0.418 nan 8.360 nan 0.000 0.440 266 I N 3.466 123.818 120.570 -0.363 0.000 2.722 266 I HA 0.176 4.346 4.170 -0.000 0.000 0.295 266 I C -1.366 174.707 176.117 -0.073 0.000 1.161 266 I CA -0.955 60.181 61.300 -0.274 0.000 1.032 266 I CB 1.492 39.205 38.000 -0.478 0.000 1.244 266 I HN 0.513 nan 8.210 nan 0.000 0.421 267 Y N 5.405 125.655 120.300 -0.084 0.000 2.417 267 Y HA 0.439 4.989 4.550 -0.000 0.000 0.336 267 Y C -0.172 175.800 175.900 0.120 0.000 0.961 267 Y CA -0.585 57.532 58.100 0.028 0.000 1.215 267 Y CB 1.373 39.843 38.460 0.017 0.000 1.120 267 Y HN 0.317 nan 8.280 nan 0.000 0.499 268 L N 5.499 126.897 121.223 0.291 0.000 2.272 268 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 268 L C -1.270 175.685 176.870 0.140 0.000 1.032 268 L CA -0.571 54.409 54.840 0.233 0.000 0.810 268 L CB 0.603 42.800 42.059 0.229 0.000 1.205 268 L HN 0.524 nan 8.230 nan 0.000 0.422 269 L N 5.750 127.054 121.223 0.134 0.000 2.282 269 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 269 L C -0.088 176.835 176.870 0.089 0.000 1.033 269 L CA -0.629 54.286 54.840 0.126 0.000 0.807 269 L CB 1.248 43.391 42.059 0.140 0.000 1.209 269 L HN 0.789 nan 8.230 nan 0.000 0.423 270 C N -0.499 118.845 119.300 0.073 0.000 3.256 270 C HA 0.667 5.126 4.460 -0.000 0.000 0.361 270 C C -0.690 174.312 174.990 0.019 0.000 1.665 270 C CA -0.963 58.067 59.018 0.020 0.000 1.445 270 C CB 1.836 29.547 27.740 -0.048 0.000 2.144 270 C HN 0.587 nan 8.230 nan 0.000 0.448 271 D N 0.936 121.296 120.400 -0.066 0.000 2.185 271 D HA 0.294 4.934 4.640 -0.000 0.000 0.247 271 D C -0.403 175.641 176.300 -0.428 0.000 1.027 271 D CA -0.137 53.794 54.000 -0.114 0.000 0.861 271 D CB 1.221 42.016 40.800 -0.009 0.000 1.202 271 D HN 0.558 nan 8.370 nan 0.000 0.453 272 K N 1.345 121.192 120.400 -0.921 0.000 2.426 272 K HA -0.120 4.199 4.320 -0.000 0.000 0.251 272 K C -0.677 175.683 176.600 -0.401 0.000 1.049 272 K CA 0.711 56.470 56.287 -0.881 0.000 1.147 272 K CB -0.255 31.993 32.500 -0.420 0.000 0.750 272 K HN 0.364 nan 8.250 nan 0.000 0.478 273 V N 1.099 120.808 119.914 -0.342 0.000 3.130 273 V HA 0.394 4.514 4.120 -0.000 0.000 0.310 273 V C -0.906 175.123 176.094 -0.109 0.000 1.158 273 V CA -1.201 60.996 62.300 -0.171 0.000 1.029 273 V CB 2.110 33.855 31.823 -0.130 0.000 1.057 273 V HN 0.503 nan 8.190 nan 0.000 0.436 274 Q N 1.647 121.412 119.800 -0.059 0.000 2.349 274 Q HA 0.315 4.655 4.340 -0.000 0.000 0.254 274 Q C 0.860 176.855 176.000 -0.008 0.000 0.980 274 Q CA -0.095 55.688 55.803 -0.032 0.000 0.924 274 Q CB 1.418 30.140 28.738 -0.027 0.000 1.209 274 Q HN 0.944 nan 8.270 nan 0.000 0.445 275 K N 2.718 123.119 120.400 0.002 0.000 2.144 275 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 275 K C 0.097 176.711 176.600 0.024 0.000 1.047 275 K CA 1.752 58.057 56.287 0.031 0.000 0.927 275 K CB 0.388 32.906 32.500 0.030 0.000 0.716 275 K HN 0.508 nan 8.250 nan 0.000 0.454 276 D N -0.383 120.017 120.400 -0.001 0.000 2.369 276 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 276 D C -0.327 175.954 176.300 -0.032 0.000 1.077 276 D CA 0.396 54.383 54.000 -0.021 0.000 0.842 276 D CB 0.419 41.205 40.800 -0.023 0.000 0.947 276 D HN 0.145 nan 8.370 nan 0.000 0.509 277 D N 0.857 121.245 120.400 -0.020 0.000 2.513 277 D HA 0.295 4.935 4.640 -0.000 0.000 0.295 277 D C -1.276 175.019 176.300 -0.007 0.000 1.202 277 D CA -0.380 53.606 54.000 -0.024 0.000 0.849 277 D CB 0.245 41.029 40.800 -0.026 0.000 1.116 277 D HN -0.135 nan 8.370 nan 0.000 0.502 278 I N 1.355 121.932 120.570 0.012 0.000 2.882 278 I HA 0.385 4.555 4.170 -0.000 0.000 0.298 278 I C -2.092 174.100 176.117 0.125 0.000 1.462 278 I CA -0.360 60.977 61.300 0.062 0.000 1.000 278 I CB 1.772 39.822 38.000 0.083 0.000 1.340 278 I HN 0.307 nan 8.210 nan 0.000 0.462 279 Q N 5.307 125.214 119.800 0.179 0.000 2.479 279 Q HA 0.645 4.985 4.340 -0.000 0.000 0.276 279 Q C -1.967 174.166 176.000 0.220 0.000 0.989 279 Q CA -0.871 55.109 55.803 0.294 0.000 0.864 279 Q CB 2.013 30.868 28.738 0.195 0.000 1.444 279 Q HN 0.439 nan 8.270 nan 0.000 0.388 280 I N 1.746 122.453 120.570 0.229 0.000 2.331 280 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 280 I C -0.275 175.809 176.117 -0.055 0.000 0.998 280 I CA -0.206 61.027 61.300 -0.111 0.000 1.267 280 I CB 1.457 39.125 38.000 -0.553 0.000 1.386 280 I HN 0.568 nan 8.210 nan 0.000 0.476 281 R N 6.100 126.476 120.500 -0.208 0.000 2.388 281 R HA 0.464 4.804 4.340 -0.000 0.000 0.314 281 R C -1.578 174.540 176.300 -0.303 0.000 0.959 281 R CA -0.602 55.293 56.100 -0.342 0.000 0.851 281 R CB 0.689 30.816 30.300 -0.289 0.000 1.168 281 R HN 0.316 nan 8.270 nan 0.000 0.472 282 F N 5.692 125.446 119.950 -0.327 0.000 2.424 282 F HA 0.276 4.803 4.527 -0.000 0.000 0.356 282 F C -0.004 175.645 175.800 -0.251 0.000 1.110 282 F CA -0.089 57.822 58.000 -0.148 0.000 1.161 282 F CB 0.639 39.653 39.000 0.023 0.000 1.115 282 F HN 0.414 nan 8.300 nan 0.000 0.507 283 Y N 0.291 120.621 120.300 0.051 0.000 2.609 283 Y HA 0.778 5.328 4.550 -0.000 0.000 0.342 283 Y C -1.269 174.867 175.900 0.392 0.000 1.058 283 Y CA -1.563 56.542 58.100 0.008 0.000 1.055 283 Y CB 1.623 40.048 38.460 -0.058 0.000 1.292 283 Y HN 0.568 nan 8.280 nan 0.000 0.476 284 E N 0.940 121.505 120.200 0.609 0.000 2.352 284 E HA 0.301 4.651 4.350 -0.000 0.000 0.280 284 E C -1.950 174.916 176.600 0.443 0.000 0.930 284 E CA -0.732 55.957 56.400 0.481 0.000 0.765 284 E CB 2.024 32.028 29.700 0.507 0.000 1.219 284 E HN 0.858 nan 8.360 nan 0.000 0.434 285 E N 2.640 123.059 120.200 0.366 0.000 2.109 285 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 285 E C -1.043 175.672 176.600 0.192 0.000 0.954 285 E CA -0.516 56.053 56.400 0.281 0.000 0.779 285 E CB 1.521 31.395 29.700 0.290 0.000 1.093 285 E HN 0.353 nan 8.360 nan 0.000 0.401 286 E N 1.891 122.185 120.200 0.158 0.000 2.376 286 E HA -0.050 4.300 4.350 -0.000 0.000 0.266 286 E C -0.077 176.579 176.600 0.094 0.000 1.009 286 E CA 0.048 56.514 56.400 0.111 0.000 0.902 286 E CB 0.488 30.243 29.700 0.092 0.000 0.972 286 E HN 0.298 nan 8.360 nan 0.000 0.439 287 E N 2.928 123.175 120.200 0.080 0.000 2.780 287 E HA -0.070 4.280 4.350 -0.000 0.000 0.234 287 E C -0.713 175.920 176.600 0.055 0.000 1.425 287 E CA 0.444 56.885 56.400 0.069 0.000 1.481 287 E CB -0.420 29.315 29.700 0.060 0.000 1.357 287 E HN 0.552 nan 8.360 nan 0.000 0.431 288 N N -3.445 115.288 118.700 0.056 0.000 2.593 288 N HA 0.040 4.780 4.740 -0.000 0.000 0.376 288 N C 1.148 176.685 175.510 0.044 0.000 0.864 288 N CA 0.057 53.134 53.050 0.044 0.000 1.856 288 N CB -0.585 37.924 38.487 0.037 0.000 0.718 288 N HN 0.038 nan 8.380 nan 0.000 1.811 289 G N 0.052 108.878 108.800 0.043 0.000 2.679 289 G HA2 0.411 4.371 3.960 -0.000 0.000 0.158 289 G HA3 0.411 4.371 3.960 -0.000 0.000 0.158 289 G C 0.617 175.547 174.900 0.050 0.000 1.702 289 G CA 0.279 45.403 45.100 0.041 0.000 1.041 289 G HN 0.550 nan 8.290 nan 0.000 0.507 290 G N -1.528 107.303 108.800 0.051 0.000 2.546 290 G HA2 0.492 4.452 3.960 -0.000 0.000 0.239 290 G HA3 0.492 4.452 3.960 -0.000 0.000 0.239 290 G C -0.068 174.885 174.900 0.088 0.000 1.476 290 G CA 0.654 45.789 45.100 0.057 0.000 1.064 290 G HN 1.348 nan 8.290 nan 0.000 0.561 291 V N -3.649 116.320 119.914 0.091 0.000 3.103 291 V HA 0.837 4.957 4.120 -0.000 0.000 0.318 291 V C -0.947 175.245 176.094 0.164 0.000 1.114 291 V CA -1.315 61.071 62.300 0.143 0.000 1.020 291 V CB 1.834 33.722 31.823 0.108 0.000 1.085 291 V HN 0.821 nan 8.190 nan 0.000 0.446 292 W N 2.156 123.492 121.300 0.060 0.000 2.647 292 W HA 0.811 5.471 4.660 0.000 0.000 0.353 292 W C -0.528 176.023 176.519 0.055 0.000 1.080 292 W CA -0.096 57.253 57.345 0.006 0.000 1.208 292 W CB 1.480 30.889 29.460 -0.086 0.000 1.396 292 W HN 1.061 nan 8.180 nan 0.000 0.573 293 E N 3.143 122.382 120.200 -1.602 0.000 2.407 293 E HA 0.719 5.069 4.350 -0.000 0.000 0.279 293 E C -1.242 174.427 176.600 -1.552 0.000 1.012 293 E CA -1.232 54.310 56.400 -1.429 0.000 0.800 293 E CB 1.491 30.832 29.700 -0.597 0.000 1.276 293 E HN 0.826 nan 8.360 nan 0.000 0.452 294 G N 1.025 109.133 108.800 -1.152 0.000 2.732 294 G HA2 0.544 4.503 3.960 -0.000 0.000 0.296 294 G HA3 0.544 4.503 3.960 -0.000 0.000 0.296 294 G C -1.863 172.724 174.900 -0.521 0.000 1.448 294 G CA -0.831 43.950 45.100 -0.530 0.000 0.911 294 G HN 0.241 nan 8.290 nan 0.000 0.528 295 F N 0.986 120.975 119.950 0.065 0.000 2.469 295 F HA 0.624 5.151 4.527 -0.000 0.000 0.332 295 F C 1.124 177.066 175.800 0.237 0.000 1.103 295 F CA -0.584 57.506 58.000 0.150 0.000 0.979 295 F CB 2.026 41.064 39.000 0.063 0.000 1.137 295 F HN 0.677 nan 8.300 nan 0.000 0.463 296 G N 0.968 110.047 108.800 0.466 0.000 2.474 296 G HA2 0.130 4.090 3.960 -0.000 0.000 0.233 296 G HA3 0.130 4.090 3.960 -0.000 0.000 0.233 296 G C -0.966 174.313 174.900 0.632 0.000 1.278 296 G CA -0.293 45.147 45.100 0.567 0.000 0.861 296 G HN 0.687 nan 8.290 nan 0.000 0.567 297 D N 0.744 121.482 120.400 0.564 0.000 2.317 297 D HA 0.563 5.203 4.640 -0.000 0.000 0.234 297 D C -0.397 176.232 176.300 0.548 0.000 1.112 297 D CA -0.282 53.957 54.000 0.398 0.000 0.840 297 D CB 0.136 41.086 40.800 0.249 0.000 1.078 297 D HN 0.353 nan 8.370 nan 0.000 0.486 298 F N 0.904 120.939 119.950 0.141 0.000 2.725 298 F HA 0.408 4.935 4.527 -0.000 0.000 0.311 298 F C -1.065 174.777 175.800 0.071 0.000 1.121 298 F CA -1.314 56.757 58.000 0.118 0.000 0.978 298 F CB -0.019 39.081 39.000 0.166 0.000 1.274 298 F HN 0.148 nan 8.300 nan 0.000 0.440 299 S N 0.546 116.304 115.700 0.096 0.000 2.713 299 S HA 0.677 5.147 4.470 -0.000 0.000 0.283 299 S C -2.397 172.250 174.600 0.079 0.000 1.161 299 S CA -1.460 56.732 58.200 -0.014 0.000 0.999 299 S CB 1.897 65.113 63.200 0.027 0.000 1.039 299 S HN 0.531 nan 8.310 nan 0.000 0.548 300 P HA -0.045 nan 4.420 nan 0.000 0.219 300 P C 1.233 178.597 177.300 0.106 0.000 1.146 300 P CA 1.320 64.461 63.100 0.069 0.000 0.808 300 P CB -0.389 31.322 31.700 0.018 0.000 0.779 301 T N -1.250 113.359 114.554 0.092 0.000 2.788 301 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 301 T C 1.179 175.949 174.700 0.116 0.000 1.044 301 T CA 1.472 63.627 62.100 0.091 0.000 1.139 301 T CB -0.961 67.950 68.868 0.072 0.000 0.867 301 T HN 0.161 nan 8.240 nan 0.000 0.454 302 D N 1.379 121.872 120.400 0.154 0.000 2.350 302 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 302 D C 0.583 176.955 176.300 0.121 0.000 0.968 302 D CA 0.356 54.440 54.000 0.140 0.000 0.894 302 D CB -0.375 40.556 40.800 0.217 0.000 0.909 302 D HN 0.309 nan 8.370 nan 0.000 0.520 303 V N 1.882 121.893 119.914 0.163 0.000 2.276 303 V HA 0.015 4.135 4.120 -0.000 0.000 0.249 303 V C 0.286 176.459 176.094 0.132 0.000 1.160 303 V CA -0.673 61.703 62.300 0.126 0.000 1.042 303 V CB -0.526 31.376 31.823 0.132 0.000 1.224 303 V HN 0.043 nan 8.190 nan 0.000 0.496 304 H N 6.965 126.052 119.070 0.029 0.000 3.412 304 H HA 0.165 4.721 4.556 -0.000 0.000 0.240 304 H C 1.107 176.492 175.328 0.096 0.000 1.213 304 H CA 0.151 56.229 56.048 0.049 0.000 1.497 304 H CB -0.328 29.453 29.762 0.032 0.000 1.619 304 H HN 0.560 nan 8.280 nan 0.000 0.508 305 R N 3.678 124.079 120.500 -0.166 0.000 3.641 305 R HA -0.286 4.054 4.340 -0.000 0.000 0.286 305 R C 0.504 176.846 176.300 0.071 0.000 1.153 305 R CA 1.071 57.096 56.100 -0.126 0.000 0.775 305 R CB -2.331 27.776 30.300 -0.322 0.000 1.215 305 R HN 1.019 nan 8.270 nan 0.000 0.474 306 Q N -3.237 116.576 119.800 0.022 0.000 2.342 306 Q HA -0.240 4.100 4.340 -0.000 0.000 0.196 306 Q C -0.235 175.543 176.000 -0.369 0.000 0.629 306 Q CA 1.921 57.662 55.803 -0.103 0.000 1.365 306 Q CB -1.239 27.449 28.738 -0.085 0.000 1.406 306 Q HN 0.411 nan 8.270 nan 0.000 0.840 307 F N -0.485 119.451 119.950 -0.024 0.000 2.814 307 F HA 0.629 5.156 4.527 -0.000 0.000 0.326 307 F C 0.363 176.186 175.800 0.038 0.000 1.159 307 F CA 0.401 58.404 58.000 0.004 0.000 1.234 307 F CB 1.655 40.653 39.000 -0.003 0.000 1.016 307 F HN 0.135 nan 8.300 nan 0.000 0.510 308 A N 0.526 123.412 122.820 0.111 0.000 2.586 308 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 308 A C -1.606 176.009 177.584 0.051 0.000 1.013 308 A CA -0.526 51.578 52.037 0.112 0.000 0.707 308 A CB 0.617 19.739 19.000 0.203 0.000 1.276 308 A HN 0.139 nan 8.150 nan 0.000 0.414 309 I N 1.394 121.956 120.570 -0.015 0.000 2.619 309 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 309 I C -0.245 175.803 176.117 -0.116 0.000 1.100 309 I CA -1.307 59.934 61.300 -0.098 0.000 1.043 309 I CB 2.240 40.080 38.000 -0.266 0.000 1.239 309 I HN 0.714 nan 8.210 nan 0.000 0.420 310 V N 3.443 123.244 119.914 -0.188 0.000 2.435 310 V HA 0.816 4.936 4.120 -0.000 0.000 0.290 310 V C -0.753 175.329 176.094 -0.019 0.000 1.030 310 V CA -0.340 61.801 62.300 -0.266 0.000 0.881 310 V CB 1.183 32.697 31.823 -0.515 0.000 0.983 310 V HN 0.738 nan 8.190 nan 0.000 0.445 311 F N 1.365 121.232 119.950 -0.138 0.000 2.745 311 F HA 0.836 5.363 4.527 -0.000 0.000 0.316 311 F C -0.838 175.007 175.800 0.076 0.000 1.155 311 F CA -1.334 56.647 58.000 -0.032 0.000 0.937 311 F CB 1.808 40.678 39.000 -0.217 0.000 1.361 311 F HN 0.433 nan 8.300 nan 0.000 0.472 312 K N 1.114 121.601 120.400 0.146 0.000 2.207 312 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 312 K C -0.812 175.874 176.600 0.143 0.000 0.941 312 K CA -0.942 55.353 56.287 0.014 0.000 0.825 312 K CB 2.099 34.646 32.500 0.079 0.000 1.119 312 K HN 0.851 nan 8.250 nan 0.000 0.430 313 T N 0.786 115.338 114.554 -0.004 0.000 2.940 313 T HA 0.132 4.482 4.350 -0.000 0.000 0.309 313 T C -1.994 172.694 174.700 -0.020 0.000 1.056 313 T CA -1.171 60.876 62.100 -0.087 0.000 1.137 313 T CB 0.315 69.098 68.868 -0.142 0.000 0.976 313 T HN 0.319 nan 8.240 nan 0.000 0.547 314 P HA 0.272 nan 4.420 nan 0.000 0.279 314 P C -0.339 177.035 177.300 0.123 0.000 1.252 314 P CA -0.887 62.252 63.100 0.065 0.000 0.811 314 P CB 0.940 32.690 31.700 0.084 0.000 1.035 315 K N 1.710 122.187 120.400 0.128 0.000 2.319 315 K HA 0.012 4.332 4.320 -0.000 0.000 0.265 315 K C -0.850 175.781 176.600 0.051 0.000 1.000 315 K CA -0.249 56.091 56.287 0.087 0.000 0.943 315 K CB 0.045 32.587 32.500 0.070 0.000 0.950 315 K HN 0.468 nan 8.250 nan 0.000 0.485 316 Y N 4.154 124.209 120.300 -0.408 0.000 2.320 316 Y HA 0.081 4.631 4.550 -0.000 0.000 0.334 316 Y C 1.082 176.559 175.900 -0.706 0.000 1.055 316 Y CA -0.180 57.376 58.100 -0.907 0.000 1.143 316 Y CB 1.069 38.577 38.460 -1.586 0.000 1.193 316 Y HN 0.848 nan 8.280 nan 0.000 0.477 317 K N 1.932 121.357 120.400 -1.625 0.000 2.063 317 K HA -0.377 3.943 4.320 -0.000 0.000 0.225 317 K C -0.139 176.111 176.600 -0.583 0.000 0.954 317 K CA 2.421 58.048 56.287 -1.099 0.000 0.988 317 K CB -0.806 30.771 32.500 -1.539 0.000 0.842 317 K HN 0.676 nan 8.250 nan 0.000 0.475 318 D N 0.013 120.064 120.400 -0.582 0.000 2.443 318 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 318 D C 0.147 176.480 176.300 0.055 0.000 1.097 318 D CA -0.330 53.585 54.000 -0.142 0.000 0.865 318 D CB 1.752 42.506 40.800 -0.077 0.000 1.034 318 D HN 0.187 nan 8.370 nan 0.000 0.511 319 V N 4.391 124.309 119.914 0.006 0.000 3.444 319 V HA 0.004 4.124 4.120 -0.000 0.000 0.271 319 V C 0.542 176.645 176.094 0.016 0.000 1.188 319 V CA 0.992 63.303 62.300 0.020 0.000 1.168 319 V CB -0.623 31.204 31.823 0.007 0.000 0.810 319 V HN 0.569 nan 8.190 nan 0.000 0.500 320 N N 0.885 119.593 118.700 0.014 0.000 2.321 320 N HA 0.251 4.991 4.740 -0.000 0.000 0.242 320 N C 0.305 175.820 175.510 0.009 0.000 1.141 320 N CA -0.068 52.988 53.050 0.009 0.000 0.864 320 N CB 0.248 38.737 38.487 0.004 0.000 1.100 320 N HN 0.590 nan 8.380 nan 0.000 0.510 321 I N -0.896 119.679 120.570 0.008 0.000 2.938 321 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 321 I C 1.655 177.769 176.117 -0.006 0.000 1.182 321 I CA -0.137 61.161 61.300 -0.003 0.000 1.388 321 I CB 0.522 38.498 38.000 -0.041 0.000 1.390 321 I HN -0.106 nan 8.210 nan 0.000 0.600 322 T N -0.992 113.558 114.554 -0.006 0.000 2.985 322 T HA 0.307 4.656 4.350 -0.000 0.000 0.254 322 T C 0.530 175.226 174.700 -0.007 0.000 1.021 322 T CA -0.191 61.907 62.100 -0.004 0.000 0.957 322 T CB 0.202 69.068 68.868 -0.003 0.000 1.047 322 T HN 0.507 nan 8.240 nan 0.000 0.511 323 K N 2.101 122.493 120.400 -0.013 0.000 2.395 323 K HA 0.558 4.878 4.320 -0.000 0.000 0.247 323 K C -3.029 173.555 176.600 -0.026 0.000 0.973 323 K CA -2.766 53.511 56.287 -0.015 0.000 0.828 323 K CB 1.240 33.732 32.500 -0.014 0.000 1.272 323 K HN -0.000 nan 8.250 nan 0.000 0.439 324 P HA 0.125 nan 4.420 nan 0.000 0.269 324 P C -1.080 176.181 177.300 -0.066 0.000 1.209 324 P CA -0.270 62.813 63.100 -0.029 0.000 0.776 324 P CB 0.595 32.290 31.700 -0.008 0.000 0.876 325 A N 2.312 125.061 122.820 -0.118 0.000 2.340 325 A HA 0.504 4.824 4.320 -0.000 0.000 0.297 325 A C 0.269 177.814 177.584 -0.066 0.000 1.195 325 A CA -0.544 51.419 52.037 -0.123 0.000 0.769 325 A CB 0.414 19.243 19.000 -0.286 0.000 1.163 325 A HN 0.519 nan 8.150 nan 0.000 0.472 326 S N 1.524 117.190 115.700 -0.056 0.000 2.565 326 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 326 S C 0.460 174.982 174.600 -0.130 0.000 1.326 326 S CA 0.141 58.285 58.200 -0.094 0.000 1.045 326 S CB 1.033 64.147 63.200 -0.143 0.000 0.918 326 S HN 1.958 nan 8.310 nan 0.000 0.505 327 V N -0.928 118.897 119.914 -0.148 0.000 3.076 327 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 327 V C -1.655 174.130 176.094 -0.516 0.000 1.346 327 V CA -1.277 60.899 62.300 -0.207 0.000 1.056 327 V CB 0.991 33.012 31.823 0.331 0.000 1.093 327 V HN 0.724 nan 8.190 nan 0.000 0.468 328 F N -0.399 119.432 119.950 -0.200 0.000 2.577 328 F HA 0.897 5.423 4.527 -0.000 0.000 0.318 328 F C -0.087 175.429 175.800 -0.473 0.000 1.065 328 F CA -0.852 56.903 58.000 -0.410 0.000 0.929 328 F CB 2.211 40.746 39.000 -0.776 0.000 1.237 328 F HN 0.514 nan 8.300 nan 0.000 0.468 329 V N 1.129 120.953 119.914 -0.151 0.000 2.864 329 V HA 0.818 4.938 4.120 -0.000 0.000 0.314 329 V C -0.920 175.075 176.094 -0.165 0.000 1.073 329 V CA -0.840 61.209 62.300 -0.418 0.000 0.956 329 V CB 1.708 33.155 31.823 -0.627 0.000 1.023 329 V HN 0.829 nan 8.190 nan 0.000 0.435 330 Q N 2.030 121.720 119.800 -0.183 0.000 2.578 330 Q HA 0.657 4.997 4.340 -0.000 0.000 0.284 330 Q C -2.218 173.715 176.000 -0.111 0.000 0.960 330 Q CA -0.961 54.796 55.803 -0.076 0.000 0.809 330 Q CB 2.164 30.930 28.738 0.046 0.000 1.462 330 Q HN 0.590 nan 8.270 nan 0.000 0.392 331 L N 1.661 122.836 121.223 -0.080 0.000 2.312 331 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 331 L C -0.159 176.693 176.870 -0.030 0.000 1.070 331 L CA -0.436 54.365 54.840 -0.064 0.000 0.805 331 L CB 1.293 43.314 42.059 -0.064 0.000 1.174 331 L HN 0.669 nan 8.230 nan 0.000 0.434 332 R N 2.749 123.249 120.500 0.000 0.000 2.564 332 R HA 0.412 4.752 4.340 -0.000 0.000 0.284 332 R C -0.956 175.353 176.300 0.015 0.000 1.031 332 R CA -0.838 55.267 56.100 0.010 0.000 0.904 332 R CB 1.618 31.940 30.300 0.038 0.000 1.199 332 R HN 0.532 nan 8.270 nan 0.000 0.443 333 R N 2.809 123.306 120.500 -0.006 0.000 2.340 333 R HA 0.141 4.481 4.340 -0.000 0.000 0.300 333 R C 0.579 176.869 176.300 -0.017 0.000 1.069 333 R CA -0.007 56.086 56.100 -0.013 0.000 0.984 333 R CB 0.884 31.171 30.300 -0.022 0.000 1.003 333 R HN 0.641 nan 8.270 nan 0.000 0.459 334 K N 1.104 121.489 120.400 -0.025 0.000 2.057 334 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 334 K C 1.869 178.444 176.600 -0.042 0.000 1.049 334 K CA 1.973 58.234 56.287 -0.043 0.000 0.931 334 K CB -0.046 32.418 32.500 -0.060 0.000 0.714 334 K HN 0.698 nan 8.250 nan 0.000 0.440 335 S N 2.524 118.203 115.700 -0.036 0.000 2.436 335 S HA -0.177 4.293 4.470 -0.000 0.000 0.215 335 S C 1.477 176.058 174.600 -0.031 0.000 1.047 335 S CA 1.607 59.786 58.200 -0.034 0.000 1.086 335 S CB -0.756 62.426 63.200 -0.029 0.000 1.072 335 S HN 0.401 nan 8.310 nan 0.000 0.411 336 D N 2.016 122.399 120.400 -0.028 0.000 2.352 336 D HA 0.101 4.741 4.640 -0.000 0.000 0.236 336 D C 0.498 176.781 176.300 -0.029 0.000 1.148 336 D CA -0.133 53.851 54.000 -0.027 0.000 0.844 336 D CB -0.552 40.233 40.800 -0.025 0.000 0.933 336 D HN 0.353 nan 8.370 nan 0.000 0.507 337 L N 0.142 121.348 121.223 -0.028 0.000 3.851 337 L HA -0.191 4.149 4.340 -0.000 0.000 0.438 337 L C -0.071 176.780 176.870 -0.031 0.000 1.171 337 L CA 1.085 55.908 54.840 -0.027 0.000 0.895 337 L CB -1.411 40.629 42.059 -0.031 0.000 1.800 337 L HN 0.257 nan 8.230 nan 0.000 0.960 338 E N 1.180 121.363 120.200 -0.029 0.000 2.217 338 E HA 0.240 4.590 4.350 -0.000 0.000 0.279 338 E C 1.004 177.584 176.600 -0.033 0.000 1.068 338 E CA 0.261 56.642 56.400 -0.032 0.000 0.882 338 E CB 0.912 30.595 29.700 -0.029 0.000 1.039 338 E HN 0.435 nan 8.360 nan 0.000 0.418 339 T N 0.083 114.613 114.554 -0.041 0.000 2.833 339 T HA 0.485 4.835 4.350 -0.000 0.000 0.292 339 T C 0.535 175.212 174.700 -0.038 0.000 1.031 339 T CA -0.764 61.310 62.100 -0.043 0.000 0.937 339 T CB 1.304 70.135 68.868 -0.061 0.000 1.256 339 T HN 0.266 nan 8.240 nan 0.000 0.551 340 S N -1.004 114.674 115.700 -0.037 0.000 2.632 340 S HA 0.482 4.952 4.470 -0.000 0.000 0.289 340 S C -0.822 173.759 174.600 -0.031 0.000 1.115 340 S CA -0.770 57.410 58.200 -0.034 0.000 0.889 340 S CB 1.664 64.841 63.200 -0.039 0.000 1.116 340 S HN 0.817 nan 8.310 nan 0.000 0.486 341 E N 2.324 122.506 120.200 -0.029 0.000 2.452 341 E HA 0.253 4.603 4.350 -0.000 0.000 0.261 341 E C -2.233 174.349 176.600 -0.031 0.000 0.987 341 E CA -1.092 55.287 56.400 -0.034 0.000 0.926 341 E CB 0.529 30.213 29.700 -0.027 0.000 0.934 341 E HN 0.440 nan 8.360 nan 0.000 0.452 342 P HA 0.161 nan 4.420 nan 0.000 0.286 342 P C -1.040 176.247 177.300 -0.023 0.000 1.269 342 P CA -0.456 62.624 63.100 -0.033 0.000 0.787 342 P CB 0.948 32.611 31.700 -0.061 0.000 0.920 343 K N 4.241 124.666 120.400 0.041 0.000 2.110 343 K HA 0.443 4.763 4.320 -0.000 0.000 0.263 343 K C -2.256 174.493 176.600 0.249 0.000 0.975 343 K CA -2.408 53.943 56.287 0.107 0.000 0.895 343 K CB 0.931 33.473 32.500 0.070 0.000 1.060 343 K HN 0.387 nan 8.250 nan 0.000 0.448 344 P HA 0.244 nan 4.420 nan 0.000 0.293 344 P C -1.049 176.366 177.300 0.192 0.000 1.300 344 P CA -0.354 62.913 63.100 0.278 0.000 0.792 344 P CB 0.451 32.292 31.700 0.234 0.000 0.925 345 F N 4.686 124.619 119.950 -0.027 0.000 2.529 345 F HA 0.516 5.043 4.527 -0.000 0.000 0.320 345 F C -1.504 174.250 175.800 -0.076 0.000 1.118 345 F CA -1.356 56.637 58.000 -0.012 0.000 0.915 345 F CB 1.629 40.684 39.000 0.092 0.000 1.161 345 F HN 0.173 nan 8.300 nan 0.000 0.445 346 L N 6.851 127.863 121.223 -0.351 0.000 2.309 346 L HA 0.508 4.848 4.340 -0.000 0.000 0.282 346 L C -1.615 174.980 176.870 -0.459 0.000 1.036 346 L CA -0.608 54.069 54.840 -0.271 0.000 0.806 346 L CB 0.989 42.920 42.059 -0.213 0.000 1.220 346 L HN 0.713 nan 8.230 nan 0.000 0.429 347 Y N 4.033 124.216 120.300 -0.195 0.000 2.342 347 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 347 Y C -0.502 175.216 175.900 -0.303 0.000 1.067 347 Y CA -0.189 57.705 58.100 -0.344 0.000 1.128 347 Y CB 1.429 39.549 38.460 -0.566 0.000 1.200 347 Y HN 0.513 nan 8.280 nan 0.000 0.464 348 Y N 1.132 121.400 120.300 -0.052 0.000 2.536 348 Y HA 0.753 5.303 4.550 -0.000 0.000 0.347 348 Y C -3.083 172.785 175.900 -0.054 0.000 1.000 348 Y CA -3.730 54.322 58.100 -0.080 0.000 1.051 348 Y CB 1.018 39.422 38.460 -0.094 0.000 1.259 348 Y HN 0.352 nan 8.280 nan 0.000 0.468 349 P HA -0.019 nan 4.420 nan 0.000 0.266 349 P C -0.234 177.167 177.300 0.168 0.000 1.195 349 P CA 0.084 63.251 63.100 0.111 0.000 0.768 349 P CB 0.683 32.414 31.700 0.051 0.000 0.838 350 E N 2.272 122.536 120.200 0.106 0.000 2.408 350 E HA 0.052 4.402 4.350 -0.000 0.000 0.259 350 E C 0.551 177.191 176.600 0.067 0.000 1.110 350 E CA -0.307 56.154 56.400 0.103 0.000 0.929 350 E CB 0.345 30.084 29.700 0.065 0.000 0.971 350 E HN 0.301 nan 8.360 nan 0.000 0.438 351 I N 4.336 124.941 120.570 0.058 0.000 2.906 351 I HA -0.233 3.937 4.170 -0.000 0.000 0.302 351 I C 1.752 177.878 176.117 0.015 0.000 1.220 351 I CA 0.547 61.862 61.300 0.024 0.000 1.441 351 I CB 0.111 38.123 38.000 0.021 0.000 1.336 351 I HN 0.468 nan 8.210 nan 0.000 0.565 352 K N 4.877 125.278 120.400 0.002 0.000 1.987 352 K HA -0.233 4.087 4.320 -0.000 0.000 0.232 352 K C 0.638 177.240 176.600 0.003 0.000 1.034 352 K CA 1.972 58.258 56.287 -0.001 0.000 1.013 352 K CB -0.196 32.299 32.500 -0.008 0.000 0.736 352 K HN 0.581 nan 8.250 nan 0.000 0.446 353 D N 1.051 121.452 120.400 0.002 0.000 2.772 353 D HA 0.035 4.675 4.640 -0.000 0.000 0.272 353 D C -0.726 175.578 176.300 0.006 0.000 1.314 353 D CA -0.105 53.897 54.000 0.004 0.000 0.835 353 D CB 0.087 40.887 40.800 0.001 0.000 1.080 353 D HN 0.256 nan 8.370 nan 0.000 0.482 354 K N 1.650 122.056 120.400 0.009 0.000 3.969 354 K HA -0.265 4.055 4.320 -0.000 0.000 0.431 354 K C 0.052 176.658 176.600 0.009 0.000 0.915 354 K CA 0.523 56.817 56.287 0.012 0.000 0.849 354 K CB -0.944 31.566 32.500 0.016 0.000 1.903 354 K HN 0.355 nan 8.250 nan 0.000 0.283 355 E N 1.892 122.096 120.200 0.007 0.000 0.773 355 E HA -0.304 4.046 4.350 -0.000 0.000 0.322 355 E C -0.243 176.360 176.600 0.005 0.000 0.646 355 E CA 1.252 57.655 56.400 0.005 0.000 1.177 355 E CB -0.095 29.609 29.700 0.007 0.000 0.624 355 E HN 0.765 nan 8.360 nan 0.000 0.334 356 E N 3.947 124.148 120.200 0.003 0.000 3.460 356 E HA -0.035 4.315 4.350 -0.000 0.000 0.298 356 E C 0.610 177.211 176.600 0.003 0.000 1.314 356 E CA 0.526 56.928 56.400 0.003 0.000 1.393 356 E CB -0.304 29.397 29.700 0.001 0.000 1.127 356 E HN 0.612 nan 8.360 nan 0.000 0.461 357 V N 1.518 121.434 119.914 0.004 0.000 3.669 357 V HA -0.281 3.839 4.120 -0.000 0.000 0.202 357 V C 0.038 176.134 176.094 0.003 0.000 0.483 357 V CA 1.665 63.968 62.300 0.004 0.000 1.003 357 V CB -0.799 31.026 31.823 0.004 0.000 1.111 357 V HN 0.639 nan 8.190 nan 0.000 1.168 358 Q N 1.179 120.980 119.800 0.002 0.000 2.359 358 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 358 Q C 1.005 177.006 176.000 0.001 0.000 1.181 358 Q CA 0.654 56.458 55.803 0.001 0.000 0.897 358 Q CB 0.729 29.466 28.738 -0.000 0.000 1.424 358 Q HN 0.999 nan 8.270 nan 0.000 0.478 359 R N 0.000 120.501 120.500 0.001 0.000 2.786 359 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 359 R CA 0.000 56.101 56.100 0.001 0.000 0.921 359 R CB 0.000 30.300 30.300 0.000 0.000 0.687 359 R HN 0.000 nan 8.270 nan 0.000 0.535