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_B 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 0.000 177.590 177.584 0.010 0.000 1.274 245 A CA 0.000 52.043 52.037 0.010 0.000 0.836 245 A CB 0.000 19.005 19.000 0.007 0.000 0.831 246 S N 0.500 116.209 115.700 0.015 0.000 2.656 246 S HA 0.545 5.015 4.470 0.000 0.000 0.273 246 S C 0.289 174.905 174.600 0.025 0.000 1.168 246 S CA -0.135 58.075 58.200 0.017 0.000 0.817 246 S CB 0.883 64.091 63.200 0.013 0.000 1.146 246 S HN 0.601 nan 8.310 nan 0.000 0.475 247 N N 0.760 119.475 118.700 0.026 0.000 2.463 247 N HA 0.123 4.863 4.740 0.000 0.000 0.181 247 N C -0.060 175.476 175.510 0.043 0.000 1.078 247 N CA 0.419 53.489 53.050 0.034 0.000 0.902 247 N CB -0.067 38.436 38.487 0.026 0.000 0.970 247 N HN 0.387 nan 8.380 nan 0.000 0.451 248 L N 0.560 121.806 121.223 0.038 0.000 2.334 248 L HA 0.441 4.781 4.340 0.000 0.000 0.276 248 L C -0.129 176.771 176.870 0.050 0.000 1.014 248 L CA -0.617 54.250 54.840 0.045 0.000 0.815 248 L CB 1.828 43.908 42.059 0.035 0.000 1.268 248 L HN -0.079 nan 8.230 nan 0.000 0.428 249 K N 3.486 123.925 120.400 0.064 0.000 2.575 249 K HA 0.440 4.760 4.320 0.000 0.000 0.255 249 K C -1.636 175.008 176.600 0.073 0.000 0.953 249 K CA -0.491 55.834 56.287 0.063 0.000 0.840 249 K CB 1.560 34.097 32.500 0.061 0.000 1.303 249 K HN 0.478 nan 8.250 nan 0.000 0.438 250 I N 4.803 125.411 120.570 0.063 0.000 2.395 250 I HA 0.116 4.286 4.170 0.000 0.000 0.289 250 I C 0.737 176.893 176.117 0.064 0.000 1.023 250 I CA -0.495 60.846 61.300 0.068 0.000 1.350 250 I CB 1.554 39.589 38.000 0.058 0.000 1.409 250 I HN 0.478 nan 8.210 nan 0.000 0.507 251 V N 5.468 125.424 119.914 0.069 0.000 2.854 251 V HA 0.205 4.325 4.120 0.000 0.000 0.236 251 V C 0.764 176.886 176.094 0.047 0.000 1.157 251 V CA 0.636 62.969 62.300 0.055 0.000 1.187 251 V CB 0.357 32.212 31.823 0.053 0.000 0.949 251 V HN 0.719 nan 8.190 nan 0.000 0.488 252 R N -0.930 119.603 120.500 0.055 0.000 2.922 252 R HA 0.785 5.125 4.340 0.000 0.000 0.256 252 R C -1.513 174.823 176.300 0.059 0.000 1.138 252 R CA -0.514 55.613 56.100 0.046 0.000 0.995 252 R CB 1.955 32.276 30.300 0.036 0.000 1.226 252 R HN 0.159 nan 8.270 nan 0.000 0.481 253 M N 1.831 121.459 119.600 0.048 0.000 2.342 253 M HA 0.091 4.572 4.480 0.000 0.000 0.260 253 M C -0.725 175.593 176.300 0.031 0.000 1.023 253 M CA -0.605 54.728 55.300 0.057 0.000 0.919 253 M CB 2.048 34.697 32.600 0.082 0.000 2.048 253 M HN 0.817 nan 8.290 nan 0.000 0.479 254 D N 0.978 121.388 120.400 0.017 0.000 2.265 254 D HA -0.092 4.548 4.640 0.000 0.000 0.208 254 D C 0.218 176.511 176.300 -0.012 0.000 0.977 254 D CA 1.346 55.328 54.000 -0.030 0.000 0.871 254 D CB 0.221 40.956 40.800 -0.108 0.000 0.925 254 D HN 0.256 nan 8.370 nan 0.000 0.485 255 R N -1.618 118.899 120.500 0.028 0.000 2.725 255 R HA 0.523 4.863 4.340 0.000 0.000 0.277 255 R C -0.032 176.328 176.300 0.100 0.000 0.987 255 R CA -0.409 55.723 56.100 0.052 0.000 0.901 255 R CB 2.020 32.370 30.300 0.084 0.000 1.207 255 R HN -0.096 nan 8.270 nan 0.000 0.463 256 T N -0.980 113.585 114.554 0.018 0.000 3.043 256 T HA 0.588 4.938 4.350 0.000 0.000 0.272 256 T C -0.122 174.316 174.700 -0.436 0.000 0.990 256 T CA -0.016 62.065 62.100 -0.032 0.000 0.897 256 T CB 0.846 69.671 68.868 -0.070 0.000 1.111 256 T HN 0.538 nan 8.240 nan 0.000 0.529 257 A N 0.313 122.880 122.820 -0.423 0.000 2.574 257 A HA 0.889 5.210 4.320 0.000 0.000 0.297 257 A C -0.335 177.119 177.584 -0.217 0.000 1.062 257 A CA -0.463 51.127 52.037 -0.745 0.000 0.686 257 A CB 1.494 20.315 19.000 -0.299 0.000 1.285 257 A HN 0.401 nan 8.150 nan 0.000 0.403 258 G N -0.995 107.659 108.800 -0.244 0.000 2.721 258 G HA2 0.553 4.514 3.960 0.000 0.000 0.296 258 G HA3 0.553 4.514 3.960 0.000 0.000 0.296 258 G C -0.628 173.990 174.900 -0.470 0.000 1.383 258 G CA 0.069 45.167 45.100 -0.004 0.000 0.788 258 G HN 1.696 nan 8.290 nan 0.000 0.500 259 C N -0.219 118.878 119.300 -0.339 0.000 2.604 259 C HA 0.418 4.878 4.460 0.000 0.000 0.396 259 C C 2.119 177.109 174.990 0.000 0.000 1.282 259 C CA -0.189 58.588 59.018 -0.401 0.000 2.292 259 C CB 0.755 28.397 27.740 -0.163 0.000 2.633 259 C HN 0.628 nan 8.230 nan 0.000 0.620 260 V N 4.584 124.437 119.914 -0.102 0.000 2.720 260 V HA -0.101 4.019 4.120 0.000 0.000 0.256 260 V C 2.368 178.382 176.094 -0.133 0.000 1.082 260 V CA 2.629 64.806 62.300 -0.205 0.000 1.101 260 V CB -0.582 31.148 31.823 -0.155 0.000 0.693 260 V HN 1.121 nan 8.190 nan 0.000 0.479 261 T N -0.542 113.985 114.554 -0.045 0.000 2.708 261 T HA 0.194 4.544 4.350 0.000 0.000 0.266 261 T C 0.910 175.623 174.700 0.023 0.000 1.037 261 T CA 1.358 63.452 62.100 -0.010 0.000 1.146 261 T CB -0.393 68.481 68.868 0.009 0.000 0.865 261 T HN 0.956 nan 8.240 nan 0.000 0.435 262 G N -0.798 108.047 108.800 0.075 0.000 2.661 262 G HA2 0.373 4.333 3.960 0.000 0.000 0.685 262 G HA3 0.373 4.333 3.960 0.000 0.000 0.685 262 G C 0.355 175.312 174.900 0.095 0.000 1.298 262 G CA -0.471 44.698 45.100 0.114 0.000 0.855 262 G HN 1.299 nan 8.290 nan 0.000 0.560 263 G N -0.530 108.332 108.800 0.103 0.000 2.370 263 G HA2 0.219 4.179 3.960 0.000 0.000 0.268 263 G HA3 0.219 4.179 3.960 0.000 0.000 0.268 263 G C -0.167 174.794 174.900 0.101 0.000 1.122 263 G CA 1.155 46.312 45.100 0.096 0.000 0.963 263 G HN 1.227 nan 8.290 nan 0.000 0.500 264 E N -0.647 119.625 120.200 0.120 0.000 2.317 264 E HA 0.470 4.820 4.350 0.000 0.000 0.270 264 E C -0.339 176.317 176.600 0.093 0.000 0.885 264 E CA -1.137 55.329 56.400 0.109 0.000 0.760 264 E CB 1.628 31.402 29.700 0.124 0.000 1.227 264 E HN 0.176 nan 8.360 nan 0.000 0.434 265 E N 1.796 122.043 120.200 0.079 0.000 2.406 265 E HA 0.136 4.486 4.350 0.000 0.000 0.258 265 E C -1.316 175.306 176.600 0.036 0.000 1.043 265 E CA 0.298 56.741 56.400 0.071 0.000 0.929 265 E CB 0.137 29.907 29.700 0.116 0.000 0.969 265 E HN 0.229 nan 8.360 nan 0.000 0.462 266 I N 5.560 126.057 120.570 -0.121 0.000 2.512 266 I HA 0.186 4.356 4.170 0.000 0.000 0.287 266 I C -1.412 174.514 176.117 -0.318 0.000 1.069 266 I CA -0.532 60.630 61.300 -0.231 0.000 1.056 266 I CB 1.065 38.812 38.000 -0.421 0.000 1.229 266 I HN 0.444 nan 8.210 nan 0.000 0.429 267 Y N 6.544 126.668 120.300 -0.295 0.000 2.350 267 Y HA 0.540 5.090 4.550 0.000 0.000 0.340 267 Y C -0.117 175.690 175.900 -0.155 0.000 1.006 267 Y CA -0.587 57.386 58.100 -0.212 0.000 1.166 267 Y CB 1.280 39.673 38.460 -0.113 0.000 1.168 267 Y HN 0.394 nan 8.280 nan 0.000 0.502 268 L N 5.639 126.861 121.223 -0.002 0.000 2.325 268 L HA 0.565 4.905 4.340 0.000 0.000 0.281 268 L C -1.492 175.435 176.870 0.095 0.000 1.004 268 L CA -0.636 54.254 54.840 0.082 0.000 0.823 268 L CB 0.692 42.867 42.059 0.195 0.000 1.236 268 L HN 0.520 nan 8.230 nan 0.000 0.415 269 L N 6.101 127.384 121.223 0.098 0.000 2.255 269 L HA 0.425 4.766 4.340 0.000 0.000 0.289 269 L C 0.135 177.078 176.870 0.121 0.000 1.046 269 L CA -0.712 54.191 54.840 0.105 0.000 0.816 269 L CB 0.592 42.699 42.059 0.079 0.000 1.197 269 L HN 0.746 nan 8.230 nan 0.000 0.427 270 C N -0.215 119.183 119.300 0.163 0.000 2.768 270 C HA 0.674 5.134 4.460 0.000 0.000 0.411 270 C C 0.439 175.604 174.990 0.291 0.000 1.793 270 C CA -0.648 58.477 59.018 0.178 0.000 1.747 270 C CB 1.649 29.477 27.740 0.146 0.000 2.128 270 C HN 0.666 nan 8.230 nan 0.000 0.472 271 D N -0.094 120.469 120.400 0.270 0.000 2.440 271 D HA 0.330 4.970 4.640 0.000 0.000 0.282 271 D C -0.633 175.865 176.300 0.331 0.000 1.189 271 D CA -0.213 54.031 54.000 0.407 0.000 1.105 271 D CB 0.088 41.027 40.800 0.231 0.000 1.173 271 D HN 0.623 nan 8.370 nan 0.000 0.577 272 K N 0.618 121.139 120.400 0.203 0.000 2.383 272 K HA 0.386 4.706 4.320 0.000 0.000 0.286 272 K C -0.968 175.557 176.600 -0.126 0.000 1.051 272 K CA -0.109 56.088 56.287 -0.150 0.000 0.974 272 K CB -0.156 32.351 32.500 0.012 0.000 0.968 272 K HN 0.231 nan 8.250 nan 0.000 0.475 273 V N 1.640 121.427 119.914 -0.211 0.000 3.087 273 V HA 0.554 4.674 4.120 0.000 0.000 0.306 273 V C -1.765 174.273 176.094 -0.093 0.000 1.187 273 V CA -1.023 61.223 62.300 -0.090 0.000 0.999 273 V CB 2.163 33.973 31.823 -0.021 0.000 1.049 273 V HN 0.707 nan 8.190 nan 0.000 0.431 274 Q N 2.022 121.797 119.800 -0.042 0.000 2.348 274 Q HA 0.401 4.741 4.340 0.000 0.000 0.265 274 Q C 0.327 176.319 176.000 -0.013 0.000 0.998 274 Q CA -0.625 55.154 55.803 -0.039 0.000 0.831 274 Q CB 1.373 30.089 28.738 -0.037 0.000 1.251 274 Q HN 1.009 nan 8.270 nan 0.000 0.456 275 K N 1.031 121.424 120.400 -0.012 0.000 2.588 275 K HA -0.225 4.096 4.320 0.000 0.000 0.197 275 K C -0.342 176.231 176.600 -0.044 0.000 1.047 275 K CA 1.960 58.246 56.287 -0.002 0.000 0.927 275 K CB -0.303 32.190 32.500 -0.012 0.000 0.770 275 K HN 0.588 nan 8.250 nan 0.000 0.497 276 D N -1.326 119.047 120.400 -0.045 0.000 2.636 276 D HA 0.066 4.706 4.640 0.000 0.000 0.270 276 D C -0.200 176.068 176.300 -0.054 0.000 1.430 276 D CA -0.408 53.550 54.000 -0.070 0.000 0.796 276 D CB 0.319 41.078 40.800 -0.067 0.000 1.117 276 D HN 0.115 nan 8.370 nan 0.000 0.480 277 D N -0.313 120.071 120.400 -0.027 0.000 2.563 277 D HA 0.196 4.836 4.640 0.000 0.000 0.256 277 D C -0.891 175.422 176.300 0.020 0.000 1.400 277 D CA -0.272 53.719 54.000 -0.014 0.000 0.800 277 D CB 0.681 41.472 40.800 -0.015 0.000 1.145 277 D HN 0.199 nan 8.370 nan 0.000 0.501 278 I N 1.543 122.147 120.570 0.056 0.000 2.603 278 I HA 0.493 4.663 4.170 0.000 0.000 0.300 278 I C -1.451 174.825 176.117 0.265 0.000 1.017 278 I CA -0.406 60.976 61.300 0.135 0.000 1.098 278 I CB 1.471 39.566 38.000 0.159 0.000 1.279 278 I HN 0.034 nan 8.210 nan 0.000 0.437 279 Q N 6.706 126.675 119.800 0.282 0.000 2.391 279 Q HA 0.499 4.839 4.340 0.000 0.000 0.279 279 Q C -1.818 174.291 176.000 0.182 0.000 1.028 279 Q CA -0.898 55.148 55.803 0.403 0.000 0.836 279 Q CB 1.989 30.921 28.738 0.322 0.000 1.414 279 Q HN 0.454 nan 8.270 nan 0.000 0.397 280 I N 2.390 122.979 120.570 0.032 0.000 2.268 280 I HA 0.273 4.443 4.170 0.000 0.000 0.290 280 I C -0.041 176.064 176.117 -0.020 0.000 1.125 280 I CA -0.134 61.031 61.300 -0.225 0.000 1.236 280 I CB -0.008 37.451 38.000 -0.902 0.000 1.469 280 I HN 0.672 nan 8.210 nan 0.000 0.512 281 R N 5.437 125.917 120.500 -0.033 0.000 2.221 281 R HA 0.413 4.754 4.340 0.000 0.000 0.327 281 R C -1.304 174.970 176.300 -0.044 0.000 1.033 281 R CA -0.246 55.712 56.100 -0.237 0.000 0.887 281 R CB 0.625 30.720 30.300 -0.342 0.000 1.057 281 R HN 0.077 nan 8.270 nan 0.000 0.455 282 F N 5.701 125.427 119.950 -0.373 0.000 2.404 282 F HA 0.375 4.902 4.527 0.000 0.000 0.339 282 F C -0.159 175.601 175.800 -0.066 0.000 1.105 282 F CA -0.343 57.594 58.000 -0.105 0.000 1.087 282 F CB 1.027 40.022 39.000 -0.008 0.000 1.143 282 F HN 0.513 nan 8.300 nan 0.000 0.491 283 Y N -0.351 120.074 120.300 0.208 0.000 2.689 283 Y HA 0.752 5.303 4.550 0.000 0.000 0.333 283 Y C -1.482 174.763 175.900 0.574 0.000 1.190 283 Y CA -1.502 56.744 58.100 0.244 0.000 1.063 283 Y CB 1.839 40.310 38.460 0.017 0.000 1.294 283 Y HN 0.567 nan 8.280 nan 0.000 0.466 284 E N 0.674 121.243 120.200 0.615 0.000 2.343 284 E HA 0.202 4.553 4.350 0.000 0.000 0.288 284 E C -1.666 175.178 176.600 0.406 0.000 0.907 284 E CA -0.726 55.953 56.400 0.464 0.000 0.792 284 E CB 1.514 31.532 29.700 0.530 0.000 1.275 284 E HN 0.623 nan 8.360 nan 0.000 0.402 285 E N 4.509 124.898 120.200 0.315 0.000 1.795 285 E HA -0.024 4.326 4.350 0.000 0.000 0.261 285 E C 0.528 177.245 176.600 0.195 0.000 1.238 285 E CA 0.135 56.681 56.400 0.243 0.000 1.001 285 E CB 0.486 30.300 29.700 0.190 0.000 1.065 285 E HN 0.566 nan 8.360 nan 0.000 0.418 286 E N 2.170 122.488 120.200 0.197 0.000 2.172 286 E HA -0.283 4.067 4.350 0.000 0.000 0.213 286 E C 0.290 176.958 176.600 0.114 0.000 1.051 286 E CA 1.299 57.789 56.400 0.151 0.000 0.860 286 E CB 0.001 29.782 29.700 0.135 0.000 0.755 286 E HN 0.706 nan 8.360 nan 0.000 0.462 287 E N 0.219 120.482 120.200 0.105 0.000 4.167 287 E HA -0.226 4.124 4.350 0.000 0.000 0.171 287 E C -0.507 176.132 176.600 0.065 0.000 1.429 287 E CA 0.816 57.265 56.400 0.082 0.000 0.966 287 E CB -1.411 28.338 29.700 0.080 0.000 1.061 287 E HN 0.453 nan 8.360 nan 0.000 0.379 288 N N 0.644 119.380 118.700 0.059 0.000 2.459 288 N HA 0.021 4.761 4.740 0.000 0.000 0.334 288 N C 0.682 176.219 175.510 0.045 0.000 1.428 288 N CA 0.650 53.728 53.050 0.047 0.000 2.732 288 N CB -0.396 38.119 38.487 0.047 0.000 1.877 288 N HN 0.691 nan 8.380 nan 0.000 1.133 289 G N -0.228 108.603 108.800 0.053 0.000 2.467 289 G HA2 0.360 4.320 3.960 0.000 0.000 0.103 289 G HA3 0.360 4.320 3.960 0.000 0.000 0.103 289 G C 0.414 175.349 174.900 0.059 0.000 1.456 289 G CA 0.287 45.415 45.100 0.048 0.000 1.071 289 G HN 0.599 nan 8.290 nan 0.000 0.307 290 G N -0.112 108.727 108.800 0.064 0.000 2.593 290 G HA2 0.572 4.532 3.960 0.000 0.000 0.279 290 G HA3 0.572 4.532 3.960 0.000 0.000 0.279 290 G C 0.291 175.256 174.900 0.109 0.000 1.329 290 G CA 1.749 46.895 45.100 0.078 0.000 1.036 290 G HN 1.857 nan 8.290 nan 0.000 0.555 291 V N -4.468 115.525 119.914 0.132 0.000 3.232 291 V HA 0.826 4.947 4.120 0.000 0.000 0.303 291 V C -1.668 174.578 176.094 0.254 0.000 1.311 291 V CA -1.373 61.044 62.300 0.194 0.000 1.061 291 V CB 1.762 33.680 31.823 0.158 0.000 1.085 291 V HN 1.024 nan 8.190 nan 0.000 0.447 292 W N 1.706 123.087 121.300 0.135 0.000 2.761 292 W HA 0.852 5.513 4.660 0.001 0.000 0.340 292 W C -0.570 176.039 176.519 0.151 0.000 1.072 292 W CA -0.033 57.379 57.345 0.112 0.000 1.215 292 W CB 1.883 31.396 29.460 0.089 0.000 1.420 292 W HN 1.005 nan 8.180 nan 0.000 0.519 293 E N 3.496 122.912 120.200 -1.306 0.000 2.429 293 E HA 0.851 5.201 4.350 0.000 0.000 0.276 293 E C -0.886 174.657 176.600 -1.761 0.000 0.953 293 E CA -1.545 54.068 56.400 -1.312 0.000 0.787 293 E CB 2.088 31.405 29.700 -0.638 0.000 1.307 293 E HN 0.687 nan 8.360 nan 0.000 0.458 294 G N 0.821 108.872 108.800 -1.250 0.000 2.750 294 G HA2 0.501 4.461 3.960 0.000 0.000 0.298 294 G HA3 0.501 4.461 3.960 0.000 0.000 0.298 294 G C -1.792 172.820 174.900 -0.481 0.000 1.412 294 G CA -0.781 43.967 45.100 -0.587 0.000 1.078 294 G HN 0.224 nan 8.290 nan 0.000 0.573 295 F N 1.112 120.970 119.950 -0.153 0.000 2.469 295 F HA 0.661 5.188 4.527 0.000 0.000 0.332 295 F C 1.053 176.773 175.800 -0.133 0.000 1.103 295 F CA -0.850 57.093 58.000 -0.095 0.000 0.979 295 F CB 2.098 41.075 39.000 -0.038 0.000 1.137 295 F HN 0.644 nan 8.300 nan 0.000 0.463 296 G N 0.980 109.749 108.800 -0.051 0.000 2.380 296 G HA2 0.181 4.141 3.960 0.000 0.000 0.242 296 G HA3 0.181 4.141 3.960 0.000 0.000 0.242 296 G C -0.899 174.117 174.900 0.193 0.000 1.298 296 G CA -0.297 44.691 45.100 -0.187 0.000 0.878 296 G HN 0.647 nan 8.290 nan 0.000 0.542 297 D N 1.138 121.683 120.400 0.241 0.000 2.312 297 D HA 0.543 5.183 4.640 0.000 0.000 0.252 297 D C -0.408 176.194 176.300 0.505 0.000 1.150 297 D CA 0.068 54.251 54.000 0.306 0.000 0.870 297 D CB 0.291 41.199 40.800 0.180 0.000 1.153 297 D HN 0.309 nan 8.370 nan 0.000 0.457 298 F N 0.852 120.848 119.950 0.076 0.000 2.660 298 F HA 0.326 4.853 4.527 0.000 0.000 0.320 298 F C -0.968 174.860 175.800 0.047 0.000 1.099 298 F CA -1.501 56.553 58.000 0.090 0.000 1.061 298 F CB -0.353 38.742 39.000 0.158 0.000 1.300 298 F HN 0.146 nan 8.300 nan 0.000 0.479 299 S N 1.712 117.398 115.700 -0.022 0.000 2.617 299 S HA 0.582 5.052 4.470 0.000 0.000 0.269 299 S C -2.289 172.240 174.600 -0.119 0.000 1.292 299 S CA -1.183 56.939 58.200 -0.131 0.000 1.010 299 S CB 1.635 64.808 63.200 -0.044 0.000 0.944 299 S HN 0.545 nan 8.310 nan 0.000 0.536 300 P HA -0.085 nan 4.420 nan 0.000 0.221 300 P C 1.618 178.914 177.300 -0.006 0.000 1.145 300 P CA 1.461 64.511 63.100 -0.082 0.000 0.795 300 P CB -0.245 31.398 31.700 -0.096 0.000 0.775 301 T N -4.082 110.470 114.554 -0.003 0.000 3.072 301 T HA -0.097 4.253 4.350 0.000 0.000 0.266 301 T C 1.352 176.083 174.700 0.051 0.000 1.127 301 T CA 1.057 63.166 62.100 0.016 0.000 1.107 301 T CB -0.692 68.182 68.868 0.010 0.000 0.910 301 T HN 0.056 nan 8.240 nan 0.000 0.513 302 D N 0.889 121.343 120.400 0.090 0.000 2.271 302 D HA 0.071 4.712 4.640 0.000 0.000 0.206 302 D C 0.545 176.941 176.300 0.160 0.000 0.967 302 D CA 0.368 54.446 54.000 0.131 0.000 0.867 302 D CB 0.200 41.123 40.800 0.204 0.000 0.960 302 D HN 0.314 nan 8.370 nan 0.000 0.509 303 V N 2.973 123.002 119.914 0.191 0.000 2.266 303 V HA -0.063 4.058 4.120 0.000 0.000 0.240 303 V C 0.396 176.574 176.094 0.139 0.000 1.225 303 V CA 0.025 62.437 62.300 0.187 0.000 1.237 303 V CB -1.568 30.363 31.823 0.181 0.000 1.343 303 V HN 0.187 nan 8.190 nan 0.000 0.496 304 H N 5.858 124.953 119.070 0.042 0.000 3.001 304 H HA 0.075 4.632 4.556 0.001 0.000 0.334 304 H C 1.167 176.521 175.328 0.045 0.000 1.034 304 H CA -0.204 55.866 56.048 0.037 0.000 1.420 304 H CB 0.310 30.093 29.762 0.035 0.000 1.405 304 H HN 0.479 nan 8.280 nan 0.000 0.593 305 R N 3.983 124.314 120.500 -0.283 0.000 3.255 305 R HA -0.359 3.981 4.340 0.000 0.000 0.229 305 R C 0.517 176.818 176.300 0.000 0.000 0.920 305 R CA 1.477 57.504 56.100 -0.120 0.000 0.624 305 R CB -1.594 28.644 30.300 -0.104 0.000 1.072 305 R HN 1.010 nan 8.270 nan 0.000 0.491 306 Q N -3.598 116.157 119.800 -0.075 0.000 2.217 306 Q HA -0.273 4.067 4.340 0.000 0.000 0.170 306 Q C 0.273 176.012 176.000 -0.435 0.000 0.597 306 Q CA 2.120 57.752 55.803 -0.286 0.000 1.426 306 Q CB -1.247 27.189 28.738 -0.505 0.000 1.504 306 Q HN 0.531 nan 8.270 nan 0.000 0.860 307 F N -1.013 119.015 119.950 0.132 0.000 2.688 307 F HA 0.565 5.092 4.527 0.000 0.000 0.310 307 F C 0.642 176.502 175.800 0.100 0.000 1.098 307 F CA 0.129 58.194 58.000 0.108 0.000 1.228 307 F CB 1.306 40.363 39.000 0.095 0.000 1.042 307 F HN 0.119 nan 8.300 nan 0.000 0.557 308 A N 0.554 123.516 122.820 0.237 0.000 2.566 308 A HA 0.905 5.225 4.320 0.000 0.000 0.292 308 A C -1.269 176.382 177.584 0.111 0.000 1.112 308 A CA -0.576 51.544 52.037 0.138 0.000 0.707 308 A CB 1.774 20.797 19.000 0.038 0.000 1.302 308 A HN 0.097 nan 8.150 nan 0.000 0.409 309 I N 0.370 120.965 120.570 0.042 0.000 2.710 309 I HA 0.330 4.500 4.170 0.000 0.000 0.290 309 I C -1.289 174.769 176.117 -0.098 0.000 1.318 309 I CA -0.679 60.649 61.300 0.046 0.000 1.045 309 I CB 2.270 40.312 38.000 0.070 0.000 1.307 309 I HN 0.370 nan 8.210 nan 0.000 0.424 310 V N 6.346 126.180 119.914 -0.134 0.000 2.483 310 V HA 0.623 4.743 4.120 0.000 0.000 0.295 310 V C -0.575 175.493 176.094 -0.043 0.000 1.035 310 V CA -0.387 61.714 62.300 -0.332 0.000 0.896 310 V CB 1.503 33.040 31.823 -0.477 0.000 0.986 310 V HN 0.606 nan 8.190 nan 0.000 0.447 311 F N 2.403 122.306 119.950 -0.079 0.000 2.789 311 F HA 0.790 5.317 4.527 0.000 0.000 0.319 311 F C -0.932 174.890 175.800 0.037 0.000 1.168 311 F CA -1.598 56.391 58.000 -0.018 0.000 0.934 311 F CB 1.614 40.484 39.000 -0.217 0.000 1.375 311 F HN 0.217 nan 8.300 nan 0.000 0.480 312 K N 0.625 121.323 120.400 0.497 0.000 2.259 312 K HA 0.526 4.846 4.320 0.000 0.000 0.249 312 K C -1.026 175.770 176.600 0.326 0.000 0.942 312 K CA -0.958 55.521 56.287 0.319 0.000 0.816 312 K CB 2.138 34.754 32.500 0.194 0.000 1.155 312 K HN 0.837 nan 8.250 nan 0.000 0.428 313 T N 0.864 115.536 114.554 0.198 0.000 2.834 313 T HA 0.153 4.503 4.350 0.000 0.000 0.298 313 T C -2.196 172.476 174.700 -0.046 0.000 0.966 313 T CA -1.447 60.664 62.100 0.019 0.000 1.141 313 T CB 0.338 69.283 68.868 0.128 0.000 0.905 313 T HN 0.294 nan 8.240 nan 0.000 0.535 314 P HA 0.152 nan 4.420 nan 0.000 0.284 314 P C 0.162 177.513 177.300 0.084 0.000 1.343 314 P CA -0.650 62.406 63.100 -0.073 0.000 0.826 314 P CB 0.501 32.102 31.700 -0.166 0.000 0.956 315 K N 5.166 125.612 120.400 0.077 0.000 2.464 315 K HA -0.194 4.127 4.320 0.000 0.000 0.265 315 K C -0.574 176.033 176.600 0.012 0.000 1.055 315 K CA 0.165 56.471 56.287 0.032 0.000 1.161 315 K CB -0.160 32.352 32.500 0.021 0.000 0.804 315 K HN 0.356 nan 8.250 nan 0.000 0.486 316 Y N 4.648 124.657 120.300 -0.486 0.000 2.652 316 Y HA -0.159 4.391 4.550 0.000 0.000 0.344 316 Y C 1.440 177.083 175.900 -0.428 0.000 1.254 316 Y CA 0.689 58.335 58.100 -0.757 0.000 1.480 316 Y CB 0.769 38.405 38.460 -1.374 0.000 1.345 316 Y HN 0.763 nan 8.280 nan 0.000 0.617 317 K N 1.313 120.899 120.400 -1.358 0.000 1.975 317 K HA -0.233 4.087 4.320 0.000 0.000 0.225 317 K C 0.381 176.602 176.600 -0.633 0.000 1.050 317 K CA 1.898 57.675 56.287 -0.850 0.000 0.992 317 K CB -0.539 31.260 32.500 -1.169 0.000 0.738 317 K HN 0.571 nan 8.250 nan 0.000 0.446 318 D N 1.129 121.053 120.400 -0.793 0.000 2.470 318 D HA 0.048 4.688 4.640 0.000 0.000 0.226 318 D C 0.776 176.996 176.300 -0.134 0.000 1.196 318 D CA -0.232 53.573 54.000 -0.325 0.000 0.979 318 D CB 1.004 41.673 40.800 -0.219 0.000 1.059 318 D HN 0.153 nan 8.370 nan 0.000 0.515 319 V N 3.207 123.052 119.914 -0.114 0.000 2.828 319 V HA -0.162 3.958 4.120 0.000 0.000 0.260 319 V C 0.810 176.890 176.094 -0.022 0.000 1.101 319 V CA 0.985 63.251 62.300 -0.056 0.000 1.123 319 V CB -0.560 31.232 31.823 -0.052 0.000 0.704 319 V HN 0.525 nan 8.190 nan 0.000 0.493 320 N N 1.884 120.571 118.700 -0.023 0.000 2.678 320 N HA 0.486 5.226 4.740 0.000 0.000 0.231 320 N C -0.617 174.896 175.510 0.005 0.000 1.038 320 N CA 0.025 53.071 53.050 -0.008 0.000 0.932 320 N CB 0.994 39.474 38.487 -0.012 0.000 1.176 320 N HN 0.551 nan 8.380 nan 0.000 0.511 321 I N -2.015 118.565 120.570 0.015 0.000 2.644 321 I HA 0.373 4.543 4.170 0.000 0.000 0.291 321 I C 0.699 176.829 176.117 0.020 0.000 1.180 321 I CA -0.908 60.405 61.300 0.022 0.000 1.040 321 I CB 1.990 40.014 38.000 0.040 0.000 1.255 321 I HN -0.001 nan 8.210 nan 0.000 0.422 322 T N 0.062 114.626 114.554 0.017 0.000 3.144 322 T HA 0.315 4.666 4.350 0.000 0.000 0.249 322 T C 0.304 175.014 174.700 0.017 0.000 1.089 322 T CA 0.130 62.240 62.100 0.018 0.000 0.989 322 T CB -0.323 68.552 68.868 0.012 0.000 0.992 322 T HN 0.513 nan 8.240 nan 0.000 0.540 323 K N 1.781 122.190 120.400 0.015 0.000 2.482 323 K HA 0.581 4.901 4.320 0.000 0.000 0.251 323 K C -3.086 173.517 176.600 0.004 0.000 0.936 323 K CA -2.347 53.945 56.287 0.008 0.000 0.791 323 K CB 1.742 34.243 32.500 0.002 0.000 1.213 323 K HN -0.136 nan 8.250 nan 0.000 0.428 324 P HA 0.066 nan 4.420 nan 0.000 0.264 324 P C -1.403 175.868 177.300 -0.049 0.000 1.179 324 P CA -0.050 63.054 63.100 0.007 0.000 0.763 324 P CB 0.652 32.356 31.700 0.006 0.000 0.806 325 A N 2.035 124.790 122.820 -0.108 0.000 2.330 325 A HA 0.544 4.864 4.320 0.000 0.000 0.313 325 A C -0.225 177.265 177.584 -0.157 0.000 1.124 325 A CA -0.424 51.510 52.037 -0.171 0.000 0.774 325 A CB 0.995 19.755 19.000 -0.399 0.000 1.198 325 A HN 0.378 nan 8.150 nan 0.000 0.465 326 S N 1.889 117.516 115.700 -0.122 0.000 2.429 326 S HA 0.646 5.116 4.470 0.000 0.000 0.302 326 S C 0.219 174.727 174.600 -0.152 0.000 1.115 326 S CA -0.045 58.058 58.200 -0.162 0.000 1.095 326 S CB 0.197 63.281 63.200 -0.192 0.000 0.987 326 S HN 1.607 nan 8.310 nan 0.000 0.474 327 V N 2.934 122.761 119.914 -0.145 0.000 3.624 327 V HA 0.840 4.960 4.120 0.000 0.000 0.297 327 V C -1.045 174.789 176.094 -0.434 0.000 1.319 327 V CA -0.883 61.372 62.300 -0.076 0.000 0.990 327 V CB 0.474 32.467 31.823 0.283 0.000 1.247 327 V HN 0.715 nan 8.190 nan 0.000 0.476 328 F N -1.221 118.583 119.950 -0.244 0.000 2.629 328 F HA 0.859 5.386 4.527 0.000 0.000 0.316 328 F C -0.348 175.204 175.800 -0.415 0.000 1.081 328 F CA -0.736 57.030 58.000 -0.389 0.000 0.954 328 F CB 2.252 40.812 39.000 -0.732 0.000 1.337 328 F HN 0.482 nan 8.300 nan 0.000 0.474 329 V N 2.263 122.098 119.914 -0.131 0.000 2.808 329 V HA 0.661 4.781 4.120 0.000 0.000 0.308 329 V C -1.774 174.281 176.094 -0.064 0.000 1.099 329 V CA -0.153 61.931 62.300 -0.360 0.000 0.920 329 V CB 1.980 33.257 31.823 -0.910 0.000 1.014 329 V HN 0.860 nan 8.190 nan 0.000 0.425 330 Q N 5.369 125.150 119.800 -0.033 0.000 2.418 330 Q HA 0.667 5.008 4.340 0.000 0.000 0.282 330 Q C -1.949 174.040 176.000 -0.019 0.000 1.044 330 Q CA -1.004 54.810 55.803 0.018 0.000 0.813 330 Q CB 2.443 31.225 28.738 0.073 0.000 1.428 330 Q HN 0.657 nan 8.270 nan 0.000 0.402 331 L N 1.235 122.459 121.223 0.001 0.000 2.421 331 L HA 0.663 5.003 4.340 0.000 0.000 0.263 331 L C 0.170 177.055 176.870 0.024 0.000 1.122 331 L CA -0.643 54.205 54.840 0.013 0.000 0.804 331 L CB 0.901 42.978 42.059 0.031 0.000 1.150 331 L HN 0.667 nan 8.230 nan 0.000 0.457 332 R N 1.217 121.748 120.500 0.051 0.000 2.604 332 R HA 0.377 4.718 4.340 0.000 0.000 0.270 332 R C -1.359 174.977 176.300 0.059 0.000 1.052 332 R CA -0.899 55.230 56.100 0.048 0.000 0.902 332 R CB 1.948 32.285 30.300 0.063 0.000 1.233 332 R HN 0.651 nan 8.270 nan 0.000 0.455 333 R N 3.359 123.879 120.500 0.034 0.000 2.207 333 R HA 0.229 4.569 4.340 0.000 0.000 0.334 333 R C 0.585 176.893 176.300 0.013 0.000 1.013 333 R CA -0.277 55.838 56.100 0.024 0.000 0.858 333 R CB 0.933 31.240 30.300 0.012 0.000 1.094 333 R HN 0.614 nan 8.270 nan 0.000 0.457 334 K N 1.606 122.009 120.400 0.006 0.000 2.103 334 K HA -0.188 4.132 4.320 0.000 0.000 0.207 334 K C 1.767 178.354 176.600 -0.022 0.000 1.048 334 K CA 1.926 58.203 56.287 -0.017 0.000 0.930 334 K CB -0.060 32.417 32.500 -0.039 0.000 0.716 334 K HN 0.716 nan 8.250 nan 0.000 0.444 335 S N 2.519 118.208 115.700 -0.018 0.000 2.361 335 S HA -0.162 4.308 4.470 0.000 0.000 0.214 335 S C 1.537 176.127 174.600 -0.016 0.000 1.034 335 S CA 1.644 59.833 58.200 -0.019 0.000 1.025 335 S CB -0.482 62.708 63.200 -0.016 0.000 0.996 335 S HN 0.387 nan 8.310 nan 0.000 0.422 336 D N 2.409 122.803 120.400 -0.011 0.000 2.342 336 D HA 0.158 4.799 4.640 0.000 0.000 0.221 336 D C 0.670 176.963 176.300 -0.011 0.000 1.101 336 D CA -0.006 53.987 54.000 -0.011 0.000 0.837 336 D CB -0.880 39.914 40.800 -0.009 0.000 0.938 336 D HN 0.590 nan 8.370 nan 0.000 0.508 337 L N -1.281 119.937 121.223 -0.009 0.000 3.941 337 L HA -0.219 4.121 4.340 0.000 0.000 0.455 337 L C -0.367 176.495 176.870 -0.013 0.000 1.179 337 L CA 0.005 54.841 54.840 -0.007 0.000 0.782 337 L CB -3.032 39.019 42.059 -0.012 0.000 1.679 337 L HN 0.034 nan 8.230 nan 0.000 0.871 338 E N -0.034 120.162 120.200 -0.006 0.000 2.366 338 E HA 0.651 5.001 4.350 0.000 0.000 0.266 338 E C 0.229 176.824 176.600 -0.009 0.000 1.051 338 E CA 0.245 56.640 56.400 -0.008 0.000 0.884 338 E CB 0.962 30.662 29.700 -0.000 0.000 1.006 338 E HN 0.388 nan 8.360 nan 0.000 0.417 339 T N 2.507 117.051 114.554 -0.017 0.000 2.841 339 T HA 0.362 4.713 4.350 0.000 0.000 0.285 339 T C -0.554 174.141 174.700 -0.010 0.000 0.991 339 T CA -0.562 61.524 62.100 -0.023 0.000 0.966 339 T CB 0.848 69.679 68.868 -0.061 0.000 0.962 339 T HN 0.446 nan 8.240 nan 0.000 0.438 340 S N 3.389 119.091 115.700 0.004 0.000 2.584 340 S HA 0.252 4.722 4.470 0.000 0.000 0.270 340 S C 0.307 174.919 174.600 0.019 0.000 1.346 340 S CA -0.333 57.879 58.200 0.019 0.000 1.018 340 S CB 0.516 63.734 63.200 0.030 0.000 0.899 340 S HN 0.851 nan 8.310 nan 0.000 0.542 341 E N 2.422 122.638 120.200 0.027 0.000 2.437 341 E HA 0.238 4.588 4.350 0.000 0.000 0.263 341 E C -2.109 174.526 176.600 0.057 0.000 1.030 341 E CA -1.140 55.279 56.400 0.032 0.000 0.934 341 E CB 0.449 30.170 29.700 0.035 0.000 0.943 341 E HN 0.468 nan 8.360 nan 0.000 0.444 342 P HA 0.230 nan 4.420 nan 0.000 0.282 342 P C -1.165 176.247 177.300 0.187 0.000 1.259 342 P CA -0.392 62.798 63.100 0.150 0.000 0.826 342 P CB 1.092 32.874 31.700 0.137 0.000 1.064 343 K N 1.277 121.798 120.400 0.201 0.000 2.385 343 K HA 0.495 4.815 4.320 0.000 0.000 0.248 343 K C -2.522 174.144 176.600 0.110 0.000 0.955 343 K CA -2.177 54.194 56.287 0.139 0.000 0.816 343 K CB 2.569 35.106 32.500 0.062 0.000 1.250 343 K HN 0.385 nan 8.250 nan 0.000 0.434 344 P HA 0.282 nan 4.420 nan 0.000 0.281 344 P C -1.160 176.053 177.300 -0.145 0.000 1.249 344 P CA -0.288 62.638 63.100 -0.289 0.000 0.810 344 P CB 0.677 32.202 31.700 -0.292 0.000 1.008 345 F N 2.645 122.365 119.950 -0.383 0.000 2.591 345 F HA 0.500 5.027 4.527 0.000 0.000 0.309 345 F C -1.929 173.700 175.800 -0.285 0.000 1.098 345 F CA -1.172 56.652 58.000 -0.294 0.000 0.937 345 F CB 1.714 40.512 39.000 -0.337 0.000 1.250 345 F HN 0.102 nan 8.300 nan 0.000 0.447 346 L N 6.511 127.173 121.223 -0.934 0.000 2.313 346 L HA 0.485 4.826 4.340 0.000 0.000 0.283 346 L C -1.746 174.791 176.870 -0.556 0.000 1.013 346 L CA -0.425 54.083 54.840 -0.554 0.000 0.816 346 L CB 0.995 42.854 42.059 -0.333 0.000 1.236 346 L HN 0.636 nan 8.230 nan 0.000 0.419 347 Y N 5.102 125.267 120.300 -0.224 0.000 2.328 347 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 347 Y C -0.682 175.098 175.900 -0.199 0.000 1.008 347 Y CA -0.697 57.259 58.100 -0.240 0.000 1.129 347 Y CB 1.180 39.394 38.460 -0.410 0.000 1.185 347 Y HN 0.615 nan 8.280 nan 0.000 0.476 348 Y N 2.231 122.570 120.300 0.064 0.000 2.570 348 Y HA 0.718 5.268 4.550 0.000 0.000 0.345 348 Y C -3.028 172.882 175.900 0.017 0.000 1.014 348 Y CA -4.078 54.019 58.100 -0.006 0.000 1.063 348 Y CB 0.269 38.706 38.460 -0.038 0.000 1.272 348 Y HN 0.369 nan 8.280 nan 0.000 0.477 349 P HA -0.089 nan 4.420 nan 0.000 0.266 349 P C -0.595 176.767 177.300 0.104 0.000 1.186 349 P CA 0.274 63.431 63.100 0.095 0.000 0.767 349 P CB 0.524 32.279 31.700 0.092 0.000 0.820 350 E N 2.972 123.200 120.200 0.047 0.000 2.344 350 E HA 0.128 4.478 4.350 0.000 0.000 0.270 350 E C -0.217 176.421 176.600 0.064 0.000 1.021 350 E CA -0.393 56.035 56.400 0.046 0.000 0.887 350 E CB -0.170 29.543 29.700 0.021 0.000 0.997 350 E HN 0.144 nan 8.360 nan 0.000 0.429 351 I N 4.224 124.840 120.570 0.077 0.000 3.153 351 I HA -0.237 3.934 4.170 0.000 0.000 0.330 351 I C 0.774 176.916 176.117 0.042 0.000 1.198 351 I CA 0.907 62.245 61.300 0.063 0.000 1.475 351 I CB 0.169 38.203 38.000 0.057 0.000 1.295 351 I HN 0.549 nan 8.210 nan 0.000 0.540 352 K N 5.915 126.336 120.400 0.034 0.000 2.440 352 K HA -0.081 4.239 4.320 0.000 0.000 0.275 352 K C 0.016 176.629 176.600 0.021 0.000 1.082 352 K CA 0.453 56.754 56.287 0.024 0.000 1.135 352 K CB -0.466 32.044 32.500 0.017 0.000 0.864 352 K HN 0.785 nan 8.250 nan 0.000 0.479 353 D N 1.557 121.968 120.400 0.019 0.000 3.060 353 D HA -0.258 4.382 4.640 0.000 0.000 0.209 353 D C 0.740 177.050 176.300 0.018 0.000 1.232 353 D CA 1.509 55.518 54.000 0.016 0.000 0.841 353 D CB -1.017 39.790 40.800 0.012 0.000 0.863 353 D HN 0.626 nan 8.370 nan 0.000 0.389 354 K N 1.643 122.056 120.400 0.021 0.000 2.242 354 K HA -0.268 4.052 4.320 0.000 0.000 0.206 354 K C 1.572 178.184 176.600 0.019 0.000 1.045 354 K CA 1.876 58.177 56.287 0.023 0.000 0.930 354 K CB -0.571 31.945 32.500 0.026 0.000 0.726 354 K HN 0.545 nan 8.250 nan 0.000 0.462 355 E N 0.641 120.850 120.200 0.016 0.000 2.412 355 E HA -0.067 4.283 4.350 0.000 0.000 0.207 355 E C 0.458 177.066 176.600 0.013 0.000 1.252 355 E CA 0.431 56.839 56.400 0.014 0.000 1.004 355 E CB -0.197 29.510 29.700 0.012 0.000 1.027 355 E HN 0.618 nan 8.360 nan 0.000 0.517 356 E N -0.333 119.875 120.200 0.014 0.000 2.335 356 E HA -0.016 4.334 4.350 0.000 0.000 0.191 356 E C 1.116 177.723 176.600 0.013 0.000 1.077 356 E CA -0.109 56.298 56.400 0.013 0.000 1.010 356 E CB -0.282 29.425 29.700 0.013 0.000 1.141 356 E HN 0.118 nan 8.360 nan 0.000 0.452 357 V N -1.543 118.379 119.914 0.013 0.000 3.330 357 V HA -0.102 4.018 4.120 0.000 0.000 0.273 357 V C 0.412 176.513 176.094 0.011 0.000 1.179 357 V CA 0.802 63.111 62.300 0.013 0.000 1.174 357 V CB -1.047 30.785 31.823 0.014 0.000 0.794 357 V HN 0.456 nan 8.190 nan 0.000 0.527 358 Q N -1.715 118.091 119.800 0.010 0.000 2.416 358 Q HA -0.047 4.293 4.340 0.000 0.000 0.281 358 Q C 0.157 176.161 176.000 0.008 0.000 1.028 358 Q CA 0.688 56.496 55.803 0.008 0.000 0.950 358 Q CB -1.710 27.033 28.738 0.008 0.000 1.191 358 Q HN 1.100 nan 8.270 nan 0.000 0.546 359 R N 0.000 120.505 120.500 0.008 0.000 2.786 359 R HA 0.000 4.340 4.340 0.000 0.000 0.208 359 R CA 0.000 56.104 56.100 0.007 0.000 0.921 359 R CB 0.000 30.304 30.300 0.007 0.000 0.687 359 R HN 0.000 nan 8.270 nan 0.000 0.535