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 2i15_1_C DATA FIRST_RESID 401 DATA SEQUENCE MKPQLLALKQ FVQTEFEKVD FETFRQNFNR CLEREQSTLL IYEDDDYDDQ DATA SEQUENCE SFFLKPMLSD AFFISSEVVK QXXXXXXXXX XXXXXVKSCC QSFYEALTLF DATA SEQUENCE ISALAITKGV DVGRYHQQLG KRFGVLTVY 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.302 176.300 0.004 0.000 1.140 401 M CA 0.000 55.302 55.300 0.003 0.000 0.988 401 M CB 0.000 32.602 32.600 0.004 0.000 1.302 402 K N 4.533 124.935 120.400 0.004 0.000 2.524 402 K HA 0.066 4.387 4.320 0.002 0.000 0.279 402 K C -2.168 174.436 176.600 0.005 0.000 0.993 402 K CA -0.780 55.509 56.287 0.004 0.000 1.030 402 K CB 0.007 32.509 32.500 0.004 0.000 0.891 402 K HN 0.329 nan 8.250 nan 0.000 0.488 403 P HA -0.211 nan 4.420 nan 0.000 0.217 403 P C 1.225 178.529 177.300 0.005 0.000 1.150 403 P CA 1.069 64.172 63.100 0.005 0.000 0.832 403 P CB 0.206 31.908 31.700 0.002 0.000 0.787 404 Q N -0.780 119.022 119.800 0.002 0.000 2.119 404 Q HA -0.125 4.215 4.340 0.002 0.000 0.201 404 Q C 2.017 178.022 176.000 0.008 0.000 0.972 404 Q CA 0.952 56.755 55.803 0.000 0.000 0.847 404 Q CB -0.515 28.221 28.738 -0.003 0.000 0.903 404 Q HN 0.186 nan 8.270 nan 0.000 0.433 405 L N 0.283 121.512 121.223 0.011 0.000 1.976 405 L HA -0.207 4.134 4.340 0.002 0.000 0.209 405 L C 2.409 179.294 176.870 0.025 0.000 1.071 405 L CA 1.153 56.004 54.840 0.017 0.000 0.746 405 L CB -0.541 41.526 42.059 0.013 0.000 0.890 405 L HN 0.380 nan 8.230 nan 0.000 0.432 406 L N 0.446 121.681 121.223 0.020 0.000 2.021 406 L HA -0.252 4.088 4.340 0.002 0.000 0.215 406 L C 2.629 179.522 176.870 0.039 0.000 1.074 406 L CA 2.315 57.170 54.840 0.025 0.000 0.760 406 L CB -0.836 41.234 42.059 0.018 0.000 0.889 406 L HN 0.294 nan 8.230 nan 0.000 0.433 407 A N -1.294 121.547 122.820 0.036 0.000 2.019 407 A HA -0.167 4.154 4.320 0.002 0.000 0.219 407 A C 2.339 179.976 177.584 0.089 0.000 1.164 407 A CA 1.770 53.837 52.037 0.049 0.000 0.644 407 A CB -0.763 18.249 19.000 0.020 0.000 0.805 407 A HN 0.535 nan 8.150 nan 0.000 0.449 408 L N -0.865 120.403 121.223 0.076 0.000 2.095 408 L HA -0.099 4.242 4.340 0.002 0.000 0.204 408 L C 2.518 179.486 176.870 0.164 0.000 1.080 408 L CA 2.011 56.923 54.840 0.120 0.000 0.759 408 L CB -0.345 41.756 42.059 0.070 0.000 0.914 408 L HN 0.505 nan 8.230 nan 0.000 0.439 409 K N -0.448 120.009 120.400 0.095 0.000 2.057 409 K HA -0.272 4.049 4.320 0.002 0.000 0.206 409 K C 2.089 178.731 176.600 0.070 0.000 1.050 409 K CA 1.472 57.798 56.287 0.065 0.000 0.935 409 K CB 0.023 32.543 32.500 0.033 0.000 0.715 409 K HN 0.165 nan 8.250 nan 0.000 0.439 410 Q N 0.281 120.132 119.800 0.085 0.000 2.045 410 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 410 Q C 1.767 177.832 176.000 0.108 0.000 0.991 410 Q CA 2.132 57.984 55.803 0.082 0.000 0.851 410 Q CB -0.531 28.260 28.738 0.089 0.000 0.911 410 Q HN 0.393 nan 8.270 nan 0.000 0.418 411 F N 0.036 119.991 119.950 0.008 0.000 2.026 411 F HA -0.238 4.290 4.527 0.002 0.000 0.296 411 F C 2.155 177.965 175.800 0.016 0.000 1.133 411 F CA 1.900 59.907 58.000 0.011 0.000 1.188 411 F CB -0.974 38.033 39.000 0.012 0.000 0.968 411 F HN 0.070 nan 8.300 nan 0.000 0.476 412 V N -0.342 119.519 119.914 -0.089 0.000 2.469 412 V HA -0.299 3.822 4.120 0.002 0.000 0.251 412 V C 2.141 178.148 176.094 -0.145 0.000 1.064 412 V CA 2.293 64.484 62.300 -0.182 0.000 1.066 412 V CB -1.275 30.540 31.823 -0.013 0.000 0.667 412 V HN 0.683 nan 8.190 nan 0.000 0.461 413 Q N 0.388 120.145 119.800 -0.072 0.000 2.016 413 Q HA -0.167 4.174 4.340 0.002 0.000 0.200 413 Q C 2.354 178.348 176.000 -0.009 0.000 0.978 413 Q CA 2.504 58.295 55.803 -0.019 0.000 0.833 413 Q CB -0.363 28.372 28.738 -0.006 0.000 0.895 413 Q HN 0.684 nan 8.270 nan 0.000 0.427 414 T N 0.626 115.142 114.554 -0.063 0.000 2.759 414 T HA -0.191 4.160 4.350 0.002 0.000 0.269 414 T C 1.511 176.120 174.700 -0.152 0.000 1.042 414 T CA 1.670 63.722 62.100 -0.079 0.000 1.140 414 T CB -0.205 68.633 68.868 -0.050 0.000 0.864 414 T HN 0.364 nan 8.240 nan 0.000 0.455 415 E N 0.043 120.078 120.200 -0.276 0.000 2.208 415 E HA -0.021 4.330 4.350 0.002 0.000 0.193 415 E C 1.588 178.050 176.600 -0.231 0.000 0.988 415 E CA 0.483 56.694 56.400 -0.315 0.000 0.828 415 E CB -0.222 29.148 29.700 -0.550 0.000 0.763 415 E HN 0.570 nan 8.360 nan 0.000 0.478 416 F N 1.067 120.819 119.950 -0.330 0.000 2.293 416 F HA 0.058 4.586 4.527 0.002 0.000 0.297 416 F C 1.614 177.249 175.800 -0.274 0.000 1.089 416 F CA 1.127 58.881 58.000 -0.409 0.000 1.377 416 F CB 0.098 38.844 39.000 -0.423 0.000 1.051 416 F HN -0.023 nan 8.300 nan 0.000 0.511 417 E N 0.898 120.899 120.200 -0.333 0.000 2.072 417 E HA -0.172 4.178 4.350 0.002 0.000 0.190 417 E C 1.273 177.691 176.600 -0.302 0.000 0.982 417 E CA 1.198 57.394 56.400 -0.340 0.000 0.803 417 E CB -0.276 29.353 29.700 -0.118 0.000 0.755 417 E HN 0.464 nan 8.360 nan 0.000 0.453 418 K N 1.017 121.282 120.400 -0.226 0.000 2.745 418 K HA 0.214 4.535 4.320 0.002 0.000 0.223 418 K C -0.191 176.310 176.600 -0.165 0.000 1.057 418 K CA 0.004 56.194 56.287 -0.162 0.000 1.217 418 K CB 0.545 32.980 32.500 -0.109 0.000 0.993 418 K HN -0.107 nan 8.250 nan 0.000 0.478 419 V N 1.046 120.817 119.914 -0.239 0.000 2.962 419 V HA 0.115 4.236 4.120 0.002 0.000 0.313 419 V C -1.425 174.576 176.094 -0.155 0.000 1.099 419 V CA -0.958 61.236 62.300 -0.177 0.000 0.971 419 V CB 2.212 33.918 31.823 -0.196 0.000 1.028 419 V HN 0.377 nan 8.190 nan 0.000 0.430 420 D N 3.172 123.539 120.400 -0.055 0.000 2.349 420 D HA 0.032 4.673 4.640 0.002 0.000 0.266 420 D C 0.776 177.104 176.300 0.048 0.000 1.293 420 D CA 0.327 54.327 54.000 -0.000 0.000 0.926 420 D CB 0.331 41.141 40.800 0.017 0.000 1.090 420 D HN 0.413 nan 8.370 nan 0.000 0.502 421 F N 3.738 123.646 119.950 -0.070 0.000 2.043 421 F HA -0.252 4.275 4.527 0.001 0.000 0.297 421 F C 1.961 177.848 175.800 0.145 0.000 1.118 421 F CA 1.754 59.768 58.000 0.024 0.000 1.202 421 F CB -0.032 38.962 39.000 -0.011 0.000 0.965 421 F HN 0.409 nan 8.300 nan 0.000 0.482 422 E N -0.203 120.066 120.200 0.114 0.000 2.130 422 E HA -0.171 4.180 4.350 0.002 0.000 0.196 422 E C 2.237 178.791 176.600 -0.076 0.000 0.998 422 E CA 2.063 58.472 56.400 0.014 0.000 0.806 422 E CB -0.738 29.034 29.700 0.119 0.000 0.738 422 E HN 0.463 nan 8.360 nan 0.000 0.459 423 T N 0.138 114.679 114.554 -0.022 0.000 2.737 423 T HA -0.108 4.243 4.350 0.002 0.000 0.265 423 T C 1.551 176.229 174.700 -0.036 0.000 1.038 423 T CA 1.100 63.190 62.100 -0.017 0.000 1.144 423 T CB -0.508 68.371 68.868 0.017 0.000 0.866 423 T HN 0.202 nan 8.240 nan 0.000 0.434 424 F N 2.851 122.707 119.950 -0.156 0.000 2.046 424 F HA -0.129 4.399 4.527 0.001 0.000 0.297 424 F C 2.605 178.319 175.800 -0.143 0.000 1.123 424 F CA 1.490 59.413 58.000 -0.128 0.000 1.199 424 F CB -0.336 38.584 39.000 -0.133 0.000 0.972 424 F HN -0.123 nan 8.300 nan 0.000 0.474 425 R N 0.615 120.855 120.500 -0.434 0.000 2.103 425 R HA -0.234 4.107 4.340 0.002 0.000 0.242 425 R C 2.111 178.261 176.300 -0.250 0.000 1.142 425 R CA 2.350 58.180 56.100 -0.450 0.000 0.960 425 R CB -0.663 29.265 30.300 -0.620 0.000 0.858 425 R HN 0.536 nan 8.270 nan 0.000 0.439 426 Q N -0.270 119.411 119.800 -0.198 0.000 2.079 426 Q HA -0.102 4.239 4.340 0.002 0.000 0.200 426 Q C 1.910 177.822 176.000 -0.148 0.000 0.974 426 Q CA 1.450 57.178 55.803 -0.124 0.000 0.840 426 Q CB -0.121 28.567 28.738 -0.083 0.000 0.898 426 Q HN 0.381 nan 8.270 nan 0.000 0.430 427 N N 0.403 118.989 118.700 -0.189 0.000 2.142 427 N HA -0.135 4.606 4.740 0.002 0.000 0.186 427 N C 1.423 176.790 175.510 -0.239 0.000 1.023 427 N CA 0.897 53.836 53.050 -0.185 0.000 0.852 427 N CB -0.335 38.060 38.487 -0.154 0.000 0.998 427 N HN 0.177 nan 8.380 nan 0.000 0.424 428 F N 2.116 121.739 119.950 -0.547 0.000 2.146 428 F HA -0.063 4.464 4.527 0.001 0.000 0.298 428 F C 1.864 177.503 175.800 -0.269 0.000 1.096 428 F CA 1.157 58.861 58.000 -0.492 0.000 1.275 428 F CB -0.316 38.258 39.000 -0.710 0.000 1.008 428 F HN -0.064 nan 8.300 nan 0.000 0.480 429 N N 0.597 119.173 118.700 -0.207 0.000 2.120 429 N HA -0.141 4.599 4.740 0.002 0.000 0.188 429 N C 1.998 177.361 175.510 -0.246 0.000 1.024 429 N CA 1.328 54.251 53.050 -0.212 0.000 0.852 429 N CB -0.400 38.043 38.487 -0.074 0.000 1.003 429 N HN 0.331 nan 8.380 nan 0.000 0.424 430 R N -0.180 120.200 120.500 -0.200 0.000 2.075 430 R HA 0.016 4.357 4.340 0.002 0.000 0.232 430 R C 2.259 178.446 176.300 -0.188 0.000 1.126 430 R CA 1.172 57.176 56.100 -0.159 0.000 0.963 430 R CB -0.401 29.829 30.300 -0.117 0.000 0.858 430 R HN 0.274 nan 8.270 nan 0.000 0.435 431 C N 0.610 119.764 119.300 -0.243 0.000 2.425 431 C HA -0.065 4.396 4.460 0.002 0.000 0.277 431 C C 2.596 177.414 174.990 -0.287 0.000 1.280 431 C CA 0.356 59.234 59.018 -0.234 0.000 1.744 431 C CB -0.894 26.701 27.740 -0.241 0.000 1.989 431 C HN 0.485 nan 8.230 nan 0.000 0.491 432 L N 0.737 121.695 121.223 -0.442 0.000 1.994 432 L HA -0.184 4.157 4.340 0.002 0.000 0.208 432 L C 2.771 179.501 176.870 -0.234 0.000 1.071 432 L CA 2.081 56.672 54.840 -0.415 0.000 0.745 432 L CB -0.768 40.952 42.059 -0.565 0.000 0.892 432 L HN 0.488 nan 8.230 nan 0.000 0.431 433 E N -0.121 119.963 120.200 -0.193 0.000 2.110 433 E HA -0.286 4.065 4.350 0.002 0.000 0.193 433 E C 2.312 178.849 176.600 -0.104 0.000 0.988 433 E CA 0.947 57.272 56.400 -0.125 0.000 0.804 433 E CB -0.020 29.620 29.700 -0.100 0.000 0.745 433 E HN 0.279 nan 8.360 nan 0.000 0.458 434 R N 0.345 120.778 120.500 -0.111 0.000 2.115 434 R HA -0.172 4.169 4.340 0.002 0.000 0.230 434 R C 2.121 178.373 176.300 -0.079 0.000 1.111 434 R CA 1.660 57.709 56.100 -0.085 0.000 0.976 434 R CB -0.004 30.247 30.300 -0.081 0.000 0.870 434 R HN 0.180 nan 8.270 nan 0.000 0.445 435 E N 0.452 120.593 120.200 -0.099 0.000 2.021 435 E HA -0.150 4.201 4.350 0.002 0.000 0.189 435 E C 1.683 178.238 176.600 -0.074 0.000 0.980 435 E CA 1.192 57.542 56.400 -0.084 0.000 0.803 435 E CB 0.050 29.686 29.700 -0.107 0.000 0.766 435 E HN 0.331 nan 8.360 nan 0.000 0.449 436 Q N 0.104 119.851 119.800 -0.088 0.000 2.500 436 Q HA -0.025 4.316 4.340 0.002 0.000 0.213 436 Q C 2.089 178.057 176.000 -0.053 0.000 0.974 436 Q CA 0.837 56.597 55.803 -0.070 0.000 0.918 436 Q CB 0.170 28.859 28.738 -0.082 0.000 0.980 436 Q HN 0.195 nan 8.270 nan 0.000 0.505 437 S N 0.798 116.464 115.700 -0.057 0.000 2.383 437 S HA -0.124 4.347 4.470 0.002 0.000 0.229 437 S C 0.868 175.440 174.600 -0.046 0.000 1.030 437 S CA 1.276 59.447 58.200 -0.048 0.000 1.002 437 S CB -0.636 62.535 63.200 -0.049 0.000 0.829 437 S HN 0.744 nan 8.310 nan 0.000 0.467 438 T N -0.119 114.401 114.554 -0.056 0.000 2.835 438 T HA -0.198 4.153 4.350 0.002 0.000 0.469 438 T C 0.192 174.843 174.700 -0.081 0.000 0.780 438 T CA 0.924 62.980 62.100 -0.073 0.000 2.422 438 T CB -1.845 66.998 68.868 -0.043 0.000 1.640 438 T HN 0.412 nan 8.240 nan 0.000 0.525 439 L N 0.766 121.931 121.223 -0.096 0.000 1.589 439 L HA 0.295 4.635 4.340 0.002 0.000 0.161 439 L C 1.150 177.966 176.870 -0.089 0.000 1.300 439 L CA -0.139 54.654 54.840 -0.079 0.000 1.196 439 L CB -0.068 41.966 42.059 -0.041 0.000 2.497 439 L HN 0.510 nan 8.230 nan 0.000 0.492 440 L N 1.211 122.390 121.223 -0.073 0.000 2.968 440 L HA 0.249 4.590 4.340 0.002 0.000 0.235 440 L C 1.258 178.064 176.870 -0.106 0.000 1.323 440 L CA 0.770 55.580 54.840 -0.051 0.000 1.159 440 L CB -0.297 41.751 42.059 -0.019 0.000 1.523 440 L HN 0.261 nan 8.230 nan 0.000 0.468 441 I N -0.347 120.073 120.570 -0.251 0.000 2.300 441 I HA -0.358 3.813 4.170 0.002 0.000 0.252 441 I C 1.016 176.949 176.117 -0.307 0.000 1.119 441 I CA 1.710 62.794 61.300 -0.360 0.000 1.384 441 I CB 0.039 37.681 38.000 -0.596 0.000 1.062 441 I HN 0.507 nan 8.210 nan 0.000 0.426 442 Y N -0.038 120.289 120.300 0.046 0.000 2.578 442 Y HA -0.011 4.540 4.550 0.001 0.000 0.297 442 Y C 1.789 177.728 175.900 0.066 0.000 1.176 442 Y CA -0.048 58.108 58.100 0.094 0.000 1.315 442 Y CB 0.105 38.586 38.460 0.035 0.000 1.031 442 Y HN 0.148 nan 8.280 nan 0.000 0.524 443 E N -0.962 119.306 120.200 0.113 0.000 2.641 443 E HA 0.069 4.420 4.350 0.002 0.000 0.224 443 E C -0.636 175.989 176.600 0.042 0.000 0.951 443 E CA 0.159 56.602 56.400 0.071 0.000 1.102 443 E CB 0.371 30.099 29.700 0.048 0.000 1.091 443 E HN 0.296 nan 8.360 nan 0.000 0.507 444 D N 2.261 122.686 120.400 0.041 0.000 2.348 444 D HA 0.019 4.660 4.640 0.002 0.000 0.253 444 D C -0.083 176.255 176.300 0.064 0.000 1.161 444 D CA -0.022 53.995 54.000 0.029 0.000 0.876 444 D CB 0.995 41.796 40.800 0.003 0.000 1.160 444 D HN -0.101 nan 8.370 nan 0.000 0.459 445 D N 2.596 123.017 120.400 0.035 0.000 2.346 445 D HA -0.014 4.627 4.640 0.002 0.000 0.267 445 D C -0.330 176.015 176.300 0.076 0.000 1.320 445 D CA 0.449 54.476 54.000 0.045 0.000 0.951 445 D CB 0.379 41.190 40.800 0.019 0.000 1.079 445 D HN 0.175 nan 8.370 nan 0.000 0.509 446 D N 1.808 122.317 120.400 0.182 0.000 2.961 446 D HA 0.178 4.819 4.640 0.002 0.000 0.257 446 D C -0.081 176.413 176.300 0.322 0.000 1.211 446 D CA -0.533 53.570 54.000 0.171 0.000 1.066 446 D CB 0.371 41.241 40.800 0.116 0.000 1.291 446 D HN 0.337 nan 8.370 nan 0.000 0.629 447 Y N -0.099 120.197 120.300 -0.007 0.000 3.825 447 Y HA -0.206 4.345 4.550 0.001 0.000 0.221 447 Y C 0.689 176.594 175.900 0.010 0.000 1.195 447 Y CA 0.664 58.765 58.100 0.001 0.000 1.699 447 Y CB -1.531 36.924 38.460 -0.008 0.000 1.531 447 Y HN 0.252 nan 8.280 nan 0.000 0.640 448 D N -0.245 120.221 120.400 0.109 0.000 2.394 448 D HA -0.005 4.636 4.640 0.002 0.000 0.226 448 D C 0.841 177.170 176.300 0.048 0.000 0.990 448 D CA 1.116 55.159 54.000 0.071 0.000 0.902 448 D CB 0.091 40.916 40.800 0.042 0.000 1.038 448 D HN 0.528 nan 8.370 nan 0.000 0.499 449 D N 0.664 121.084 120.400 0.033 0.000 2.398 449 D HA 0.030 4.671 4.640 0.002 0.000 0.247 449 D C 0.551 176.887 176.300 0.059 0.000 1.227 449 D CA -0.374 53.639 54.000 0.022 0.000 0.980 449 D CB 0.269 41.063 40.800 -0.009 0.000 1.106 449 D HN -0.018 nan 8.370 nan 0.000 0.493 450 Q N -0.282 119.553 119.800 0.057 0.000 2.304 450 Q HA 0.017 4.358 4.340 0.002 0.000 0.301 450 Q C 0.918 176.998 176.000 0.134 0.000 1.063 450 Q CA 0.349 56.209 55.803 0.095 0.000 0.947 450 Q CB 0.798 29.594 28.738 0.097 0.000 1.201 450 Q HN 0.442 nan 8.270 nan 0.000 0.389 451 S N 3.485 119.254 115.700 0.115 0.000 2.365 451 S HA -0.259 4.212 4.470 0.002 0.000 0.225 451 S C 1.460 176.117 174.600 0.094 0.000 1.039 451 S CA 1.245 59.500 58.200 0.093 0.000 1.033 451 S CB -0.803 62.456 63.200 0.098 0.000 0.887 451 S HN 0.724 nan 8.310 nan 0.000 0.447 452 F N 1.688 121.670 119.950 0.053 0.000 2.333 452 F HA 0.099 4.627 4.527 0.002 0.000 0.300 452 F C 1.673 177.502 175.800 0.049 0.000 1.083 452 F CA 0.564 58.589 58.000 0.041 0.000 1.395 452 F CB -0.455 38.574 39.000 0.049 0.000 1.056 452 F HN 0.299 nan 8.300 nan 0.000 0.529 453 F N -0.323 119.485 119.950 -0.237 0.000 2.188 453 F HA -0.011 4.517 4.527 0.001 0.000 0.289 453 F C 2.122 177.726 175.800 -0.326 0.000 1.082 453 F CA 1.073 58.883 58.000 -0.317 0.000 1.282 453 F CB -0.701 38.221 39.000 -0.131 0.000 1.060 453 F HN -0.117 nan 8.300 nan 0.000 0.493 454 L N 1.516 122.640 121.223 -0.165 0.000 2.012 454 L HA -0.264 4.077 4.340 0.002 0.000 0.210 454 L C 2.426 179.011 176.870 -0.475 0.000 1.073 454 L CA 2.262 56.883 54.840 -0.366 0.000 0.748 454 L CB -1.057 40.862 42.059 -0.234 0.000 0.891 454 L HN 0.348 nan 8.230 nan 0.000 0.431 455 K N -0.043 120.154 120.400 -0.337 0.000 2.000 455 K HA -0.226 4.095 4.320 0.002 0.000 0.218 455 K C -0.355 176.020 176.600 -0.376 0.000 1.053 455 K CA 2.402 58.523 56.287 -0.277 0.000 0.946 455 K CB -1.012 31.383 32.500 -0.175 0.000 0.723 455 K HN 0.206 nan 8.250 nan 0.000 0.446 456 P HA -0.152 nan 4.420 nan 0.000 0.215 456 P C 1.384 178.368 177.300 -0.527 0.000 1.153 456 P CA 1.209 64.018 63.100 -0.485 0.000 0.853 456 P CB 0.021 31.358 31.700 -0.605 0.000 0.788 457 M N -1.296 117.884 119.600 -0.700 0.000 2.446 457 M HA -0.087 4.394 4.480 0.002 0.000 0.263 457 M C 1.742 177.698 176.300 -0.573 0.000 1.066 457 M CA 1.093 55.987 55.300 -0.677 0.000 1.087 457 M CB -1.325 30.743 32.600 -0.885 0.000 1.406 457 M HN -0.000 nan 8.290 nan 0.000 0.459 458 L N -0.835 120.054 121.223 -0.556 0.000 2.068 458 L HA -0.080 4.261 4.340 0.002 0.000 0.204 458 L C 2.081 178.499 176.870 -0.753 0.000 1.076 458 L CA 1.512 55.999 54.840 -0.588 0.000 0.753 458 L CB -0.909 40.914 42.059 -0.393 0.000 0.910 458 L HN 0.220 nan 8.230 nan 0.000 0.439 459 S N -0.305 115.051 115.700 -0.573 0.000 2.383 459 S HA -0.186 4.285 4.470 0.002 0.000 0.227 459 S C 1.501 175.474 174.600 -1.045 0.000 1.026 459 S CA 1.273 59.095 58.200 -0.630 0.000 0.981 459 S CB -0.184 62.791 63.200 -0.374 0.000 0.818 459 S HN 0.447 nan 8.310 nan 0.000 0.472 460 D N 1.782 121.777 120.400 -0.675 0.000 2.078 460 D HA -0.037 4.604 4.640 0.002 0.000 0.193 460 D C 2.014 178.099 176.300 -0.358 0.000 0.990 460 D CA 1.334 55.057 54.000 -0.462 0.000 0.827 460 D CB -0.278 40.344 40.800 -0.297 0.000 0.975 460 D HN 0.343 nan 8.370 nan 0.000 0.451 461 A N -0.860 121.751 122.820 -0.349 0.000 2.125 461 A HA -0.104 4.217 4.320 0.002 0.000 0.219 461 A C 2.000 179.632 177.584 0.080 0.000 1.156 461 A CA 0.756 52.677 52.037 -0.193 0.000 0.671 461 A CB -0.977 17.778 19.000 -0.408 0.000 0.794 461 A HN 0.383 nan 8.150 nan 0.000 0.459 462 F N -1.510 118.374 119.950 -0.110 0.000 2.187 462 F HA -0.065 4.463 4.527 0.001 0.000 0.295 462 F C 2.077 178.012 175.800 0.225 0.000 1.091 462 F CA 0.573 58.577 58.000 0.006 0.000 1.308 462 F CB -0.208 38.721 39.000 -0.118 0.000 1.030 462 F HN 0.283 nan 8.300 nan 0.000 0.487 463 F N 0.438 120.566 119.950 0.297 0.000 2.102 463 F HA -0.233 4.295 4.527 0.001 0.000 0.298 463 F C 2.261 178.150 175.800 0.148 0.000 1.105 463 F CA 0.651 58.752 58.000 0.167 0.000 1.239 463 F CB -0.552 38.505 39.000 0.095 0.000 0.991 463 F HN -0.102 nan 8.300 nan 0.000 0.474 464 I N -0.497 120.262 120.570 0.315 0.000 2.226 464 I HA -0.301 3.870 4.170 0.002 0.000 0.245 464 I C 2.689 178.930 176.117 0.208 0.000 1.100 464 I CA 1.313 62.734 61.300 0.201 0.000 1.374 464 I CB -0.591 37.478 38.000 0.114 0.000 1.057 464 I HN 0.107 nan 8.210 nan 0.000 0.413 465 S N -0.067 115.792 115.700 0.265 0.000 2.382 465 S HA -0.198 4.272 4.470 0.002 0.000 0.228 465 S C 2.247 177.050 174.600 0.338 0.000 1.027 465 S CA 1.964 60.318 58.200 0.256 0.000 0.991 465 S CB -0.198 63.120 63.200 0.196 0.000 0.823 465 S HN 0.372 nan 8.310 nan 0.000 0.469 466 S N 0.530 116.490 115.700 0.432 0.000 2.368 466 S HA -0.048 4.423 4.470 0.002 0.000 0.224 466 S C 1.914 176.599 174.600 0.140 0.000 1.029 466 S CA 0.957 59.314 58.200 0.261 0.000 0.988 466 S CB -0.418 62.831 63.200 0.082 0.000 0.838 466 S HN 0.514 nan 8.310 nan 0.000 0.462 467 E N 0.822 121.106 120.200 0.141 0.000 2.058 467 E HA -0.119 4.232 4.350 0.002 0.000 0.194 467 E C 2.320 178.968 176.600 0.081 0.000 0.997 467 E CA 1.603 58.057 56.400 0.089 0.000 0.801 467 E CB -0.821 28.932 29.700 0.089 0.000 0.746 467 E HN 0.584 nan 8.360 nan 0.000 0.450 468 V N -0.155 119.819 119.914 0.100 0.000 2.970 468 V HA -0.092 4.029 4.120 0.002 0.000 0.260 468 V C 2.200 178.343 176.094 0.082 0.000 1.100 468 V CA 1.491 63.840 62.300 0.081 0.000 1.122 468 V CB -0.592 31.278 31.823 0.079 0.000 0.721 468 V HN 0.135 nan 8.190 nan 0.000 0.483 469 V N -0.811 119.168 119.914 0.109 0.000 3.590 469 V HA 0.264 4.384 4.120 0.002 0.000 0.265 469 V C 1.204 177.340 176.094 0.069 0.000 1.239 469 V CA 0.479 62.840 62.300 0.102 0.000 1.117 469 V CB -0.999 30.921 31.823 0.162 0.000 0.818 469 V HN 0.773 nan 8.190 nan 0.000 0.451 470 K N 2.811 123.242 120.400 0.052 0.000 2.273 470 K HA 0.546 4.867 4.320 0.002 0.000 0.287 470 K C -0.140 176.473 176.600 0.022 0.000 1.089 470 K CA -0.446 55.856 56.287 0.025 0.000 0.909 470 K CB 0.779 33.283 32.500 0.007 0.000 1.123 470 K HN 0.751 nan 8.250 nan 0.000 0.473 487 K N 1.610 122.022 120.400 0.020 0.000 2.167 487 K HA 0.022 4.343 4.320 0.002 0.000 0.203 487 K C 2.087 178.710 176.600 0.038 0.000 1.052 487 K CA 2.079 58.383 56.287 0.027 0.000 0.956 487 K CB -0.117 32.395 32.500 0.021 0.000 0.735 487 K HN 0.789 nan 8.250 nan 0.000 0.451 488 S N -0.637 115.084 115.700 0.034 0.000 2.383 488 S HA -0.158 4.312 4.470 0.002 0.000 0.227 488 S C 2.193 176.825 174.600 0.054 0.000 1.026 488 S CA 1.098 59.324 58.200 0.043 0.000 0.981 488 S CB -0.862 62.358 63.200 0.033 0.000 0.818 488 S HN 0.395 nan 8.310 nan 0.000 0.472 489 C N 1.096 120.423 119.300 0.044 0.000 2.440 489 C HA 0.048 4.508 4.460 0.002 0.000 0.278 489 C C 3.033 178.068 174.990 0.075 0.000 1.295 489 C CA 0.221 59.269 59.018 0.051 0.000 1.738 489 C CB -1.718 26.035 27.740 0.021 0.000 1.987 489 C HN 0.723 nan 8.230 nan 0.000 0.492 490 C N -0.394 118.941 119.300 0.058 0.000 2.450 490 C HA -0.078 4.383 4.460 0.002 0.000 0.279 490 C C 2.775 177.860 174.990 0.159 0.000 1.335 490 C CA 1.057 60.121 59.018 0.076 0.000 1.749 490 C CB -1.278 26.488 27.740 0.043 0.000 1.963 490 C HN 0.632 nan 8.230 nan 0.000 0.501 491 Q N 1.440 121.319 119.800 0.133 0.000 2.079 491 Q HA -0.114 4.227 4.340 0.002 0.000 0.200 491 Q C 2.275 178.385 176.000 0.184 0.000 0.974 491 Q CA 2.101 58.003 55.803 0.164 0.000 0.840 491 Q CB -0.311 28.492 28.738 0.110 0.000 0.898 491 Q HN 0.605 nan 8.270 nan 0.000 0.430 492 S N -0.258 115.526 115.700 0.140 0.000 2.356 492 S HA -0.103 4.368 4.470 0.002 0.000 0.223 492 S C 1.510 176.180 174.600 0.117 0.000 1.032 492 S CA 1.071 59.338 58.200 0.111 0.000 1.005 492 S CB -0.542 62.716 63.200 0.097 0.000 0.867 492 S HN 0.491 nan 8.310 nan 0.000 0.449 493 F N 1.296 121.245 119.950 -0.002 0.000 2.095 493 F HA -0.168 4.360 4.527 0.001 0.000 0.298 493 F C 2.196 177.953 175.800 -0.071 0.000 1.104 493 F CA 1.458 59.423 58.000 -0.057 0.000 1.232 493 F CB -0.602 38.345 39.000 -0.089 0.000 0.987 493 F HN 0.245 nan 8.300 nan 0.000 0.475 494 Y N 1.305 121.643 120.300 0.064 0.000 2.128 494 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 494 Y C 2.257 178.130 175.900 -0.044 0.000 1.154 494 Y CA 2.289 60.383 58.100 -0.010 0.000 1.149 494 Y CB -0.851 37.643 38.460 0.058 0.000 0.976 494 Y HN 0.217 nan 8.280 nan 0.000 0.505 495 E N -0.218 119.874 120.200 -0.180 0.000 2.204 495 E HA -0.139 4.212 4.350 0.002 0.000 0.195 495 E C 2.119 178.577 176.600 -0.236 0.000 0.990 495 E CA 0.833 57.091 56.400 -0.237 0.000 0.821 495 E CB -0.242 29.443 29.700 -0.024 0.000 0.750 495 E HN 0.573 nan 8.360 nan 0.000 0.477 496 A N 0.227 122.903 122.820 -0.240 0.000 2.123 496 A HA 0.035 4.356 4.320 0.002 0.000 0.214 496 A C 1.713 179.116 177.584 -0.301 0.000 1.152 496 A CA 0.485 52.394 52.037 -0.214 0.000 0.728 496 A CB 0.080 18.962 19.000 -0.198 0.000 0.814 496 A HN 0.138 nan 8.150 nan 0.000 0.464 497 L N -1.514 119.447 121.223 -0.436 0.000 2.808 497 L HA 0.084 4.425 4.340 0.002 0.000 0.246 497 L C 1.976 178.731 176.870 -0.191 0.000 1.153 497 L CA 0.108 54.706 54.840 -0.404 0.000 0.956 497 L CB -0.213 41.472 42.059 -0.623 0.000 1.270 497 L HN 0.179 nan 8.230 nan 0.000 0.528 498 T N 1.005 115.399 114.554 -0.267 0.000 2.592 498 T HA -0.261 4.090 4.350 0.002 0.000 0.267 498 T C 1.896 176.665 174.700 0.115 0.000 1.060 498 T CA 1.782 63.807 62.100 -0.124 0.000 1.167 498 T CB -0.089 68.680 68.868 -0.164 0.000 0.863 498 T HN 0.204 nan 8.240 nan 0.000 0.431 499 L N -0.155 121.113 121.223 0.076 0.000 2.012 499 L HA -0.079 4.261 4.340 0.002 0.000 0.210 499 L C 2.248 179.186 176.870 0.113 0.000 1.073 499 L CA 1.941 56.838 54.840 0.095 0.000 0.748 499 L CB -0.973 41.124 42.059 0.063 0.000 0.891 499 L HN 0.336 nan 8.230 nan 0.000 0.431 500 F N 0.919 120.857 119.950 -0.019 0.000 2.025 500 F HA -0.320 4.208 4.527 0.002 0.000 0.297 500 F C 2.482 178.283 175.800 0.002 0.000 1.132 500 F CA 2.216 60.212 58.000 -0.007 0.000 1.191 500 F CB -0.325 38.663 39.000 -0.019 0.000 0.963 500 F HN 0.002 nan 8.300 nan 0.000 0.481 501 I N -0.425 120.341 120.570 0.327 0.000 2.236 501 I HA -0.392 3.779 4.170 0.002 0.000 0.249 501 I C 2.405 178.548 176.117 0.042 0.000 1.102 501 I CA 1.596 63.017 61.300 0.202 0.000 1.365 501 I CB -0.698 37.359 38.000 0.094 0.000 1.051 501 I HN 0.153 nan 8.210 nan 0.000 0.420 502 S N 0.387 116.157 115.700 0.116 0.000 2.383 502 S HA -0.092 4.379 4.470 0.002 0.000 0.227 502 S C 2.233 176.785 174.600 -0.081 0.000 1.026 502 S CA 1.164 59.419 58.200 0.093 0.000 0.981 502 S CB -0.233 63.083 63.200 0.194 0.000 0.818 502 S HN 0.561 nan 8.310 nan 0.000 0.472 503 A N 1.322 124.065 122.820 -0.129 0.000 1.969 503 A HA 0.035 4.356 4.320 0.002 0.000 0.218 503 A C 2.048 179.468 177.584 -0.273 0.000 1.169 503 A CA 0.965 52.870 52.037 -0.220 0.000 0.635 503 A CB -0.617 18.193 19.000 -0.317 0.000 0.810 503 A HN 0.453 nan 8.150 nan 0.000 0.445 504 L N -0.892 120.153 121.223 -0.298 0.000 2.046 504 L HA -0.198 4.143 4.340 0.002 0.000 0.208 504 L C 3.090 179.668 176.870 -0.487 0.000 1.077 504 L CA 1.077 55.730 54.840 -0.312 0.000 0.747 504 L CB -0.509 41.463 42.059 -0.144 0.000 0.896 504 L HN 0.449 nan 8.230 nan 0.000 0.432 505 A N 0.328 122.766 122.820 -0.636 0.000 1.855 505 A HA -0.155 4.166 4.320 0.002 0.000 0.215 505 A C 2.141 179.526 177.584 -0.332 0.000 1.191 505 A CA 1.205 52.839 52.037 -0.673 0.000 0.613 505 A CB -0.487 18.198 19.000 -0.525 0.000 0.829 505 A HN 0.237 nan 8.150 nan 0.000 0.442 506 I N 0.591 121.024 120.570 -0.229 0.000 2.151 506 I HA -0.233 3.938 4.170 0.002 0.000 0.243 506 I C 2.472 178.503 176.117 -0.144 0.000 1.080 506 I CA 2.231 63.442 61.300 -0.148 0.000 1.339 506 I CB -2.145 35.786 38.000 -0.116 0.000 1.039 506 I HN 0.261 nan 8.210 nan 0.000 0.409 507 T N 1.742 116.194 114.554 -0.171 0.000 2.777 507 T HA -0.146 4.205 4.350 0.002 0.000 0.266 507 T C 1.478 176.104 174.700 -0.123 0.000 1.040 507 T CA 1.349 63.367 62.100 -0.137 0.000 1.141 507 T CB -0.240 68.544 68.868 -0.140 0.000 0.868 507 T HN 0.524 nan 8.240 nan 0.000 0.444 508 K N 1.224 121.524 120.400 -0.166 0.000 2.504 508 K HA 0.437 4.758 4.320 0.002 0.000 0.199 508 K C 1.154 177.697 176.600 -0.097 0.000 1.028 508 K CA 0.244 56.460 56.287 -0.118 0.000 1.164 508 K CB -0.166 32.262 32.500 -0.120 0.000 0.877 508 K HN 0.198 nan 8.250 nan 0.000 0.508 509 G N 0.673 109.413 108.800 -0.100 0.000 2.249 509 G HA2 -0.246 3.715 3.960 0.002 0.000 0.273 509 G HA3 -0.246 3.715 3.960 0.002 0.000 0.273 509 G C -0.079 174.781 174.900 -0.067 0.000 1.036 509 G CA 0.297 45.355 45.100 -0.070 0.000 0.824 509 G HN 0.233 nan 8.290 nan 0.000 0.504 510 V N -0.258 119.593 119.914 -0.105 0.000 2.994 510 V HA 0.438 4.559 4.120 0.002 0.000 0.318 510 V C 0.368 176.420 176.094 -0.072 0.000 1.085 510 V CA -1.036 61.221 62.300 -0.072 0.000 0.998 510 V CB 1.862 33.645 31.823 -0.066 0.000 1.063 510 V HN 0.283 nan 8.190 nan 0.000 0.447 511 D N 1.448 121.836 120.400 -0.020 0.000 2.343 511 D HA 0.249 4.890 4.640 0.002 0.000 0.255 511 D C -0.044 176.238 176.300 -0.029 0.000 1.187 511 D CA 0.093 54.080 54.000 -0.020 0.000 0.875 511 D CB 1.680 42.484 40.800 0.006 0.000 1.136 511 D HN 0.219 nan 8.370 nan 0.000 0.469 512 V N 2.499 122.357 119.914 -0.093 0.000 3.432 512 V HA 0.304 4.425 4.120 0.002 0.000 0.304 512 V C 1.834 177.768 176.094 -0.267 0.000 1.107 512 V CA 0.689 62.886 62.300 -0.172 0.000 1.153 512 V CB 0.783 32.449 31.823 -0.262 0.000 1.072 512 V HN 0.977 nan 8.190 nan 0.000 0.485 513 G N 1.062 109.554 108.800 -0.513 0.000 5.155 513 G HA2 -0.378 3.583 3.960 0.002 0.000 0.239 513 G HA3 -0.378 3.583 3.960 0.002 0.000 0.239 513 G C 1.335 176.270 174.900 0.060 0.000 1.409 513 G CA 0.903 45.869 45.100 -0.223 0.000 0.927 513 G HN 0.686 nan 8.290 nan 0.000 0.710 514 R N -0.398 120.135 120.500 0.055 0.000 2.080 514 R HA -0.085 4.256 4.340 0.002 0.000 0.236 514 R C 2.373 178.736 176.300 0.105 0.000 1.137 514 R CA 2.360 58.508 56.100 0.079 0.000 0.943 514 R CB -0.527 29.815 30.300 0.069 0.000 0.846 514 R HN 0.588 nan 8.270 nan 0.000 0.431 515 Y N 0.769 121.055 120.300 -0.024 0.000 2.128 515 Y HA -0.311 4.240 4.550 0.002 0.000 0.284 515 Y C 2.446 178.333 175.900 -0.023 0.000 1.154 515 Y CA 2.033 60.108 58.100 -0.042 0.000 1.149 515 Y CB -0.430 37.970 38.460 -0.099 0.000 0.976 515 Y HN 0.232 nan 8.280 nan 0.000 0.505 516 H N -0.157 118.962 119.070 0.081 0.000 2.290 516 H HA -0.192 4.365 4.556 0.002 0.000 0.298 516 H C 2.169 177.498 175.328 0.001 0.000 1.087 516 H CA 2.167 58.266 56.048 0.085 0.000 1.291 516 H CB -0.312 29.569 29.762 0.199 0.000 1.369 516 H HN 0.512 nan 8.280 nan 0.000 0.492 517 Q N 0.525 120.421 119.800 0.160 0.000 2.077 517 Q HA -0.207 4.134 4.340 0.002 0.000 0.206 517 Q C 2.440 178.440 176.000 -0.001 0.000 0.989 517 Q CA 1.644 57.491 55.803 0.073 0.000 0.853 517 Q CB -0.082 28.704 28.738 0.081 0.000 0.907 517 Q HN 0.571 nan 8.270 nan 0.000 0.418 518 Q N -0.122 119.659 119.800 -0.032 0.000 2.084 518 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 518 Q C 2.124 178.073 176.000 -0.086 0.000 0.978 518 Q CA 0.844 56.603 55.803 -0.073 0.000 0.844 518 Q CB -0.220 28.460 28.738 -0.097 0.000 0.898 518 Q HN 0.302 nan 8.270 nan 0.000 0.426 519 L N 0.824 121.979 121.223 -0.113 0.000 1.989 519 L HA -0.115 4.226 4.340 0.002 0.000 0.211 519 L C 2.106 179.023 176.870 0.078 0.000 1.071 519 L CA 2.523 57.363 54.840 -0.000 0.000 0.749 519 L CB -1.630 40.366 42.059 -0.105 0.000 0.890 519 L HN 0.265 nan 8.230 nan 0.000 0.431 520 G N -0.491 108.278 108.800 -0.051 0.000 2.422 520 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 520 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 520 G C 1.766 176.642 174.900 -0.041 0.000 1.146 520 G CA 0.644 45.694 45.100 -0.084 0.000 0.769 520 G HN 0.324 nan 8.290 nan 0.000 0.547 521 K N 0.459 120.827 120.400 -0.053 0.000 2.062 521 K HA 0.005 4.326 4.320 0.002 0.000 0.205 521 K C 2.499 179.018 176.600 -0.134 0.000 1.051 521 K CA 0.767 57.010 56.287 -0.074 0.000 0.941 521 K CB -0.187 32.274 32.500 -0.066 0.000 0.719 521 K HN 0.271 nan 8.250 nan 0.000 0.440 522 R N -0.820 119.557 120.500 -0.203 0.000 2.189 522 R HA -0.020 4.321 4.340 0.002 0.000 0.223 522 R C 0.011 175.861 176.300 -0.750 0.000 1.092 522 R CA 0.712 56.531 56.100 -0.469 0.000 0.989 522 R CB 0.175 30.119 30.300 -0.592 0.000 0.876 522 R HN -0.061 nan 8.270 nan 0.000 0.457 523 F N -2.585 117.316 119.950 -0.081 0.000 2.618 523 F HA 0.411 4.939 4.527 0.001 0.000 0.332 523 F C 1.191 176.948 175.800 -0.072 0.000 1.061 523 F CA -1.068 56.888 58.000 -0.074 0.000 0.974 523 F CB 1.438 40.394 39.000 -0.074 0.000 1.310 523 F HN -0.191 nan 8.300 nan 0.000 0.491 524 G N 0.914 109.785 108.800 0.118 0.000 3.530 524 G HA2 0.395 4.356 3.960 0.002 0.000 0.269 524 G HA3 0.395 4.356 3.960 0.002 0.000 0.269 524 G C -0.733 174.185 174.900 0.031 0.000 1.314 524 G CA 0.047 45.172 45.100 0.042 0.000 1.441 524 G HN 0.258 nan 8.290 nan 0.000 0.595 525 V N 0.608 120.531 119.914 0.015 0.000 2.532 525 V HA 0.374 4.495 4.120 0.002 0.000 0.295 525 V C 0.111 176.132 176.094 -0.121 0.000 1.041 525 V CA -0.911 61.355 62.300 -0.057 0.000 0.926 525 V CB 2.172 33.916 31.823 -0.131 0.000 0.992 525 V HN 0.321 nan 8.190 nan 0.000 0.457 526 L N 5.496 126.668 121.223 -0.086 0.000 2.261 526 L HA 0.456 4.796 4.340 0.002 0.000 0.289 526 L C 0.676 177.485 176.870 -0.101 0.000 1.059 526 L CA -0.134 54.670 54.840 -0.061 0.000 0.816 526 L CB 1.038 43.100 42.059 0.005 0.000 1.191 526 L HN 0.926 nan 8.230 nan 0.000 0.431 527 T N 0.838 115.313 114.554 -0.131 0.000 2.849 527 T HA 0.165 4.516 4.350 0.002 0.000 0.284 527 T C 1.140 175.922 174.700 0.137 0.000 1.004 527 T CA -0.880 61.189 62.100 -0.052 0.000 1.021 527 T CB 1.658 70.528 68.868 0.003 0.000 1.013 527 T HN 0.306 nan 8.240 nan 0.000 0.527 528 V N 0.787 120.852 119.914 0.252 0.000 3.380 528 V HA 0.125 4.246 4.120 0.002 0.000 0.268 528 V C -0.210 175.771 176.094 -0.189 0.000 1.168 528 V CA 1.001 63.316 62.300 0.025 0.000 1.156 528 V CB -1.434 30.375 31.823 -0.023 0.000 0.785 528 V HN 0.769 nan 8.190 nan 0.000 0.487 529 Y N 0.000 120.270 120.300 -0.050 0.000 2.660 529 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 529 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 529 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 529 Y HN 0.000 nan 8.280 nan 0.000 0.758