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 2ywk_1_A DATA FIRST_RESID 5 DATA SEQUENCE QEEADRTVFV GNLEARVREE ILYELFLQAG PLTKVTICKD REGKPKSFGF DATA SEQUENCE VCFKHPESVS YAIALLNGIR LYGRPINVSG PSSG 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.002 0.000 1.003 5 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 5 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 6 E N 1.274 121.476 120.200 0.002 0.000 2.097 6 E HA -0.247 4.101 4.350 -0.003 0.000 0.196 6 E C 1.267 177.873 176.600 0.010 0.000 1.000 6 E CA 1.866 58.271 56.400 0.008 0.000 0.804 6 E CB 0.191 29.895 29.700 0.006 0.000 0.740 6 E HN 0.559 nan 8.360 nan 0.000 0.454 7 E N -0.641 119.560 120.200 0.001 0.000 2.112 7 E HA -0.039 4.309 4.350 -0.003 0.000 0.190 7 E C 1.973 178.577 176.600 0.006 0.000 0.979 7 E CA 0.711 57.111 56.400 0.000 0.000 0.814 7 E CB -0.077 29.612 29.700 -0.017 0.000 0.762 7 E HN 0.257 nan 8.360 nan 0.000 0.460 8 A N 1.456 124.274 122.820 -0.003 0.000 1.940 8 A HA -0.218 4.101 4.320 -0.003 0.000 0.219 8 A C 1.707 179.312 177.584 0.034 0.000 1.176 8 A CA 1.871 53.908 52.037 0.001 0.000 0.631 8 A CB -0.530 18.464 19.000 -0.009 0.000 0.814 8 A HN 0.252 nan 8.150 nan 0.000 0.446 9 D N -0.680 119.740 120.400 0.034 0.000 2.309 9 D HA -0.078 4.561 4.640 -0.003 0.000 0.212 9 D C 1.662 178.005 176.300 0.071 0.000 0.968 9 D CA 0.885 54.912 54.000 0.045 0.000 0.882 9 D CB -0.163 40.656 40.800 0.031 0.000 0.918 9 D HN 0.508 nan 8.370 nan 0.000 0.503 10 R N -0.606 119.947 120.500 0.087 0.000 2.432 10 R HA 0.165 4.503 4.340 -0.003 0.000 0.260 10 R C -0.029 176.393 176.300 0.203 0.000 0.935 10 R CA 0.043 56.230 56.100 0.146 0.000 1.080 10 R CB 0.860 31.234 30.300 0.124 0.000 1.155 10 R HN -0.097 nan 8.270 nan 0.000 0.531 11 T N 1.772 116.418 114.554 0.153 0.000 2.771 11 T HA 0.352 4.700 4.350 -0.003 0.000 0.281 11 T C -0.097 174.752 174.700 0.248 0.000 0.982 11 T CA -0.586 61.613 62.100 0.165 0.000 0.978 11 T CB 1.790 70.707 68.868 0.082 0.000 0.930 11 T HN -0.020 nan 8.240 nan 0.000 0.447 12 V N 1.410 121.492 119.914 0.280 0.000 2.881 12 V HA 0.828 4.946 4.120 -0.003 0.000 0.316 12 V C -0.686 175.587 176.094 0.298 0.000 1.070 12 V CA -1.321 61.164 62.300 0.309 0.000 0.976 12 V CB 1.548 33.584 31.823 0.355 0.000 1.038 12 V HN 0.725 nan 8.190 nan 0.000 0.446 13 F N 2.969 122.986 119.950 0.111 0.000 2.422 13 F HA 0.796 5.321 4.527 -0.004 0.000 0.333 13 F C -0.412 175.347 175.800 -0.068 0.000 1.095 13 F CA -0.729 57.209 58.000 -0.103 0.000 1.038 13 F CB 1.804 40.733 39.000 -0.118 0.000 1.156 13 F HN 0.615 nan 8.300 nan 0.000 0.483 14 V N 6.287 125.574 119.914 -1.045 0.000 2.525 14 V HA 0.865 4.983 4.120 -0.003 0.000 0.299 14 V C -0.479 175.055 176.094 -0.935 0.000 1.034 14 V CA 0.136 62.058 62.300 -0.631 0.000 0.863 14 V CB 1.082 32.737 31.823 -0.281 0.000 0.999 14 V HN 1.075 nan 8.190 nan 0.000 0.423 15 G N 3.667 112.181 108.800 -0.477 0.000 3.042 15 G HA2 0.471 4.429 3.960 -0.003 0.000 0.278 15 G HA3 0.471 4.429 3.960 -0.003 0.000 0.278 15 G C 0.005 174.920 174.900 0.024 0.000 1.371 15 G CA -0.337 44.663 45.100 -0.167 0.000 1.009 15 G HN 1.246 nan 8.290 nan 0.000 0.523 16 N N -1.601 117.156 118.700 0.095 0.000 2.758 16 N HA -0.148 4.590 4.740 -0.003 0.000 0.248 16 N C -0.294 175.257 175.510 0.068 0.000 1.076 16 N CA 0.325 53.427 53.050 0.086 0.000 0.696 16 N CB -1.437 37.098 38.487 0.080 0.000 0.979 16 N HN 0.483 nan 8.380 nan 0.000 0.550 17 L N 0.175 121.431 121.223 0.056 0.000 2.319 17 L HA 0.231 4.569 4.340 -0.003 0.000 0.280 17 L C 1.239 178.140 176.870 0.052 0.000 1.099 17 L CA -0.351 54.519 54.840 0.050 0.000 0.828 17 L CB 0.770 42.836 42.059 0.012 0.000 1.150 17 L HN 0.238 nan 8.230 nan 0.000 0.442 18 E N 1.929 122.177 120.200 0.080 0.000 2.404 18 E HA 0.010 4.358 4.350 -0.003 0.000 0.261 18 E C 0.816 177.411 176.600 -0.009 0.000 1.074 18 E CA 0.377 56.810 56.400 0.055 0.000 0.917 18 E CB 1.526 31.298 29.700 0.120 0.000 0.965 18 E HN 0.718 nan 8.360 nan 0.000 0.433 19 A N 5.285 128.078 122.820 -0.045 0.000 1.997 19 A HA -0.236 4.082 4.320 -0.003 0.000 0.221 19 A C 1.929 179.433 177.584 -0.133 0.000 1.172 19 A CA 1.779 53.770 52.037 -0.077 0.000 0.645 19 A CB -0.225 18.733 19.000 -0.071 0.000 0.813 19 A HN 0.660 nan 8.150 nan 0.000 0.454 20 R N -0.863 119.486 120.500 -0.252 0.000 2.299 20 R HA 0.129 4.467 4.340 -0.003 0.000 0.197 20 R C -0.083 176.061 176.300 -0.261 0.000 0.971 20 R CA -0.029 55.836 56.100 -0.391 0.000 1.030 20 R CB -0.119 29.679 30.300 -0.837 0.000 0.932 20 R HN 0.332 nan 8.270 nan 0.000 0.477 21 V N 2.704 122.573 119.914 -0.075 0.000 2.585 21 V HA 0.010 4.128 4.120 -0.003 0.000 0.296 21 V C 0.574 176.690 176.094 0.037 0.000 1.035 21 V CA 0.481 62.843 62.300 0.103 0.000 1.084 21 V CB 0.567 32.470 31.823 0.134 0.000 0.953 21 V HN 0.199 nan 8.190 nan 0.000 0.483 22 R N 3.056 123.596 120.500 0.068 0.000 2.888 22 R HA 0.408 4.746 4.340 -0.003 0.000 0.266 22 R C 1.013 177.337 176.300 0.040 0.000 1.020 22 R CA -0.828 55.289 56.100 0.028 0.000 0.963 22 R CB 1.176 31.490 30.300 0.022 0.000 1.197 22 R HN 0.702 nan 8.270 nan 0.000 0.481 23 E N 1.141 121.350 120.200 0.015 0.000 2.160 23 E HA -0.214 4.134 4.350 -0.003 0.000 0.195 23 E C 1.034 177.677 176.600 0.072 0.000 0.991 23 E CA 1.501 57.916 56.400 0.025 0.000 0.810 23 E CB 0.248 29.949 29.700 0.003 0.000 0.742 23 E HN 0.515 nan 8.360 nan 0.000 0.466 24 E N 0.373 120.606 120.200 0.054 0.000 2.153 24 E HA -0.176 4.173 4.350 -0.003 0.000 0.194 24 E C 2.042 178.719 176.600 0.129 0.000 0.988 24 E CA 0.660 57.100 56.400 0.066 0.000 0.811 24 E CB 0.029 29.743 29.700 0.024 0.000 0.746 24 E HN 0.252 nan 8.360 nan 0.000 0.466 25 I N 0.960 121.606 120.570 0.126 0.000 2.286 25 I HA -0.183 3.985 4.170 -0.003 0.000 0.245 25 I C 2.360 178.576 176.117 0.166 0.000 1.104 25 I CA 1.051 62.434 61.300 0.139 0.000 1.397 25 I CB -0.866 37.232 38.000 0.163 0.000 1.072 25 I HN 0.159 nan 8.210 nan 0.000 0.417 26 L N -0.641 120.683 121.223 0.169 0.000 2.083 26 L HA -0.264 4.074 4.340 -0.003 0.000 0.209 26 L C 2.717 179.741 176.870 0.256 0.000 1.083 26 L CA 1.463 56.432 54.840 0.215 0.000 0.752 26 L CB -0.818 41.275 42.059 0.056 0.000 0.899 26 L HN 0.166 nan 8.230 nan 0.000 0.433 27 Y N 1.164 121.509 120.300 0.075 0.000 2.145 27 Y HA -0.295 4.253 4.550 -0.003 0.000 0.286 27 Y C 2.551 178.515 175.900 0.107 0.000 1.145 27 Y CA 1.899 60.036 58.100 0.061 0.000 1.148 27 Y CB -0.018 38.454 38.460 0.019 0.000 0.981 27 Y HN 0.175 nan 8.280 nan 0.000 0.507 28 E N -0.237 120.150 120.200 0.311 0.000 2.058 28 E HA -0.263 4.086 4.350 -0.003 0.000 0.194 28 E C 2.036 178.697 176.600 0.102 0.000 0.997 28 E CA 1.433 57.953 56.400 0.200 0.000 0.801 28 E CB -0.393 29.395 29.700 0.147 0.000 0.746 28 E HN 0.416 nan 8.360 nan 0.000 0.450 29 L N 0.017 121.306 121.223 0.111 0.000 2.017 29 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 29 L C 1.921 178.764 176.870 -0.044 0.000 1.073 29 L CA 1.683 56.534 54.840 0.018 0.000 0.745 29 L CB -0.291 41.777 42.059 0.014 0.000 0.894 29 L HN 0.014 nan 8.230 nan 0.000 0.432 30 F N -1.575 118.370 119.950 -0.009 0.000 2.456 30 F HA -0.033 4.493 4.527 -0.002 0.000 0.298 30 F C 2.071 177.922 175.800 0.085 0.000 1.104 30 F CA 0.522 58.555 58.000 0.055 0.000 1.435 30 F CB -0.476 38.506 39.000 -0.030 0.000 1.078 30 F HN 0.078 nan 8.300 nan 0.000 0.546 31 L N 0.951 122.210 121.223 0.060 0.000 2.261 31 L HA -0.222 4.116 4.340 -0.003 0.000 0.216 31 L C 2.546 179.468 176.870 0.087 0.000 1.114 31 L CA 1.663 56.503 54.840 0.000 0.000 0.777 31 L CB -0.926 41.058 42.059 -0.125 0.000 0.910 31 L HN 0.371 nan 8.230 nan 0.000 0.440 32 Q N -1.352 118.480 119.800 0.053 0.000 2.364 32 Q HA -0.098 4.240 4.340 -0.003 0.000 0.207 32 Q C 1.712 177.710 176.000 -0.002 0.000 0.970 32 Q CA 1.286 57.092 55.803 0.006 0.000 0.888 32 Q CB -0.469 28.245 28.738 -0.041 0.000 0.951 32 Q HN 0.494 nan 8.270 nan 0.000 0.469 33 A N 0.669 123.538 122.820 0.081 0.000 2.251 33 A HA 0.498 4.816 4.320 -0.003 0.000 0.209 33 A C 0.867 178.471 177.584 0.034 0.000 1.187 33 A CA 0.632 52.683 52.037 0.024 0.000 0.823 33 A CB 0.008 19.008 19.000 -0.001 0.000 0.846 33 A HN 0.599 nan 8.150 nan 0.000 0.486 34 G N -1.671 107.226 108.800 0.162 0.000 2.339 34 G HA2 0.275 4.233 3.960 -0.003 0.000 0.381 34 G HA3 0.275 4.233 3.960 -0.003 0.000 0.381 34 G C -3.542 171.554 174.900 0.326 0.000 1.400 34 G CA -0.866 44.357 45.100 0.205 0.000 1.002 34 G HN -0.044 nan 8.290 nan 0.000 0.633 35 P HA 0.341 nan 4.420 nan 0.000 0.264 35 P C -0.013 177.415 177.300 0.213 0.000 1.183 35 P CA 0.118 63.345 63.100 0.211 0.000 0.763 35 P CB 0.422 32.245 31.700 0.205 0.000 0.807 36 L N 2.569 123.817 121.223 0.041 0.000 2.322 36 L HA 0.318 4.656 4.340 -0.003 0.000 0.279 36 L C 1.459 178.319 176.870 -0.016 0.000 1.036 36 L CA -0.261 54.517 54.840 -0.103 0.000 0.807 36 L CB 1.416 43.253 42.059 -0.370 0.000 1.226 36 L HN 0.351 nan 8.230 nan 0.000 0.433 37 T N 0.515 115.038 114.554 -0.052 0.000 2.953 37 T HA 0.082 4.431 4.350 -0.003 0.000 0.247 37 T C 0.010 174.714 174.700 0.007 0.000 1.029 37 T CA 0.617 62.709 62.100 -0.013 0.000 1.144 37 T CB 0.187 69.037 68.868 -0.030 0.000 0.870 37 T HN 0.636 nan 8.240 nan 0.000 0.446 38 K N -0.337 120.043 120.400 -0.033 0.000 2.625 38 K HA 0.626 4.944 4.320 -0.003 0.000 0.284 38 K C -2.184 174.384 176.600 -0.053 0.000 0.984 38 K CA -0.900 55.386 56.287 -0.002 0.000 0.865 38 K CB 1.581 34.076 32.500 -0.008 0.000 1.468 38 K HN -0.112 nan 8.250 nan 0.000 0.407 39 V N 0.863 120.771 119.914 -0.009 0.000 2.709 39 V HA 0.600 4.719 4.120 -0.003 0.000 0.308 39 V C -1.102 174.978 176.094 -0.022 0.000 1.062 39 V CA -0.484 61.782 62.300 -0.056 0.000 0.901 39 V CB 2.220 34.032 31.823 -0.019 0.000 1.003 39 V HN 0.937 nan 8.190 nan 0.000 0.425 40 T N 5.128 119.669 114.554 -0.023 0.000 2.991 40 T HA 0.578 4.926 4.350 -0.003 0.000 0.303 40 T C -0.617 174.072 174.700 -0.017 0.000 1.015 40 T CA -0.244 61.861 62.100 0.009 0.000 1.007 40 T CB 1.384 70.294 68.868 0.071 0.000 1.034 40 T HN 0.388 nan 8.240 nan 0.000 0.446 41 I N 2.412 122.950 120.570 -0.053 0.000 2.315 41 I HA 0.255 4.423 4.170 -0.003 0.000 0.291 41 I C 0.555 176.601 176.117 -0.118 0.000 1.006 41 I CA -0.636 60.593 61.300 -0.117 0.000 1.265 41 I CB 0.733 38.662 38.000 -0.119 0.000 1.387 41 I HN 0.651 nan 8.210 nan 0.000 0.475 42 C N 6.318 125.510 119.300 -0.181 0.000 2.634 42 C HA 0.099 4.557 4.460 -0.003 0.000 0.417 42 C C 0.703 175.568 174.990 -0.209 0.000 1.334 42 C CA -0.318 58.607 59.018 -0.154 0.000 1.829 42 C CB -0.768 26.855 27.740 -0.194 0.000 2.665 42 C HN 0.669 nan 8.230 nan 0.000 0.614 43 K N 1.633 121.978 120.400 -0.093 0.000 2.267 43 K HA 0.453 4.771 4.320 -0.003 0.000 0.246 43 K C -0.419 176.158 176.600 -0.037 0.000 0.954 43 K CA -0.550 55.690 56.287 -0.079 0.000 0.824 43 K CB 1.431 33.905 32.500 -0.044 0.000 1.167 43 K HN 0.748 nan 8.250 nan 0.000 0.431 44 D N -0.098 120.283 120.400 -0.031 0.000 2.478 44 D HA 0.074 4.712 4.640 -0.003 0.000 0.274 44 D C 0.935 177.241 176.300 0.010 0.000 1.234 44 D CA -0.456 53.547 54.000 0.005 0.000 1.069 44 D CB 0.512 41.316 40.800 0.007 0.000 1.113 44 D HN 0.417 nan 8.370 nan 0.000 0.571 45 R N -0.827 119.685 120.500 0.019 0.000 2.117 45 R HA -0.178 4.160 4.340 -0.003 0.000 0.243 45 R C 0.902 177.206 176.300 0.007 0.000 1.143 45 R CA 1.436 57.546 56.100 0.016 0.000 0.968 45 R CB -0.042 30.269 30.300 0.019 0.000 0.863 45 R HN 0.430 nan 8.270 nan 0.000 0.444 46 E N -1.344 118.858 120.200 0.003 0.000 2.489 46 E HA 0.131 4.479 4.350 -0.003 0.000 0.193 46 E C 0.727 177.322 176.600 -0.008 0.000 1.057 46 E CA 0.686 57.085 56.400 -0.002 0.000 0.866 46 E CB 0.758 30.457 29.700 -0.002 0.000 0.916 46 E HN 0.572 nan 8.360 nan 0.000 0.500 47 G N 0.942 109.736 108.800 -0.011 0.000 2.141 47 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.242 47 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.242 47 G C -0.026 174.858 174.900 -0.028 0.000 0.982 47 G CA -0.017 45.072 45.100 -0.018 0.000 0.662 47 G HN 0.230 nan 8.290 nan 0.000 0.527 48 K N 1.168 121.550 120.400 -0.031 0.000 2.258 48 K HA 0.414 4.732 4.320 -0.003 0.000 0.284 48 K C -2.510 174.049 176.600 -0.068 0.000 1.051 48 K CA -1.779 54.483 56.287 -0.042 0.000 0.923 48 K CB 1.229 33.709 32.500 -0.033 0.000 1.046 48 K HN 0.047 nan 8.250 nan 0.000 0.474 49 P HA 0.007 nan 4.420 nan 0.000 0.268 49 P C -0.555 176.649 177.300 -0.161 0.000 1.205 49 P CA 0.022 63.049 63.100 -0.122 0.000 0.771 49 P CB 0.658 32.299 31.700 -0.099 0.000 0.858 50 K N 0.769 121.000 120.400 -0.281 0.000 2.393 50 K HA 0.339 4.657 4.320 -0.003 0.000 0.241 50 K C 0.814 177.214 176.600 -0.334 0.000 1.055 50 K CA -0.500 55.571 56.287 -0.361 0.000 0.951 50 K CB 0.329 32.395 32.500 -0.722 0.000 1.285 50 K HN 0.360 nan 8.250 nan 0.000 0.500 51 S N -0.292 115.282 115.700 -0.210 0.000 2.677 51 S HA 0.268 4.737 4.470 -0.003 0.000 0.246 51 S C -0.047 174.580 174.600 0.045 0.000 1.005 51 S CA -0.568 57.607 58.200 -0.042 0.000 1.062 51 S CB -1.124 62.121 63.200 0.075 0.000 0.778 51 S HN 0.426 nan 8.310 nan 0.000 0.461 52 F N -3.099 116.782 119.950 -0.114 0.000 2.713 52 F HA 0.922 5.448 4.527 -0.000 0.000 0.311 52 F C -0.114 175.487 175.800 -0.332 0.000 1.141 52 F CA -0.712 57.118 58.000 -0.284 0.000 0.939 52 F CB 0.769 39.648 39.000 -0.200 0.000 1.325 52 F HN 0.170 nan 8.300 nan 0.000 0.453 53 G N 0.022 108.607 108.800 -0.360 0.000 2.554 53 G HA2 0.634 4.592 3.960 -0.003 0.000 0.306 53 G HA3 0.634 4.592 3.960 -0.003 0.000 0.306 53 G C -2.582 171.936 174.900 -0.637 0.000 1.320 53 G CA -0.960 43.931 45.100 -0.349 0.000 0.800 53 G HN 0.599 nan 8.290 nan 0.000 0.481 54 F N -0.661 119.223 119.950 -0.110 0.000 2.563 54 F HA 0.678 5.202 4.527 -0.005 0.000 0.316 54 F C -0.042 175.616 175.800 -0.236 0.000 1.076 54 F CA -0.848 57.086 58.000 -0.110 0.000 0.921 54 F CB 2.819 41.823 39.000 0.006 0.000 1.209 54 F HN 0.251 nan 8.300 nan 0.000 0.462 55 V N 2.097 121.934 119.914 -0.129 0.000 2.444 55 V HA 0.321 4.439 4.120 -0.003 0.000 0.294 55 V C -0.950 174.977 176.094 -0.279 0.000 1.022 55 V CA -0.857 61.213 62.300 -0.383 0.000 0.850 55 V CB 1.708 33.029 31.823 -0.837 0.000 0.992 55 V HN 0.927 nan 8.190 nan 0.000 0.426 56 C N 6.777 125.915 119.300 -0.269 0.000 2.281 56 C HA 0.723 5.181 4.460 -0.003 0.000 0.325 56 C C -0.218 174.630 174.990 -0.237 0.000 1.282 56 C CA -0.650 58.278 59.018 -0.150 0.000 1.640 56 C CB -0.810 26.889 27.740 -0.068 0.000 2.288 56 C HN 0.681 nan 8.230 nan 0.000 0.507 57 F N 4.182 124.138 119.950 0.009 0.000 2.378 57 F HA 0.415 4.941 4.527 -0.002 0.000 0.325 57 F C 1.525 177.294 175.800 -0.050 0.000 1.097 57 F CA -0.307 57.696 58.000 0.005 0.000 1.079 57 F CB 1.071 40.105 39.000 0.055 0.000 1.240 57 F HN 0.566 nan 8.300 nan 0.000 0.519 58 K N 0.042 120.501 120.400 0.099 0.000 2.228 58 K HA -0.006 4.312 4.320 -0.003 0.000 0.202 58 K C -0.178 176.181 176.600 -0.402 0.000 1.051 58 K CA 0.878 57.040 56.287 -0.210 0.000 0.960 58 K CB -0.052 32.229 32.500 -0.365 0.000 0.743 58 K HN 0.453 nan 8.250 nan 0.000 0.458 59 H N -0.328 118.829 119.070 0.146 0.000 2.600 59 H HA 0.118 4.672 4.556 -0.002 0.000 0.357 59 H C -1.980 173.370 175.328 0.036 0.000 1.106 59 H CA -2.235 53.856 56.048 0.072 0.000 1.193 59 H CB 1.854 31.643 29.762 0.045 0.000 1.594 59 H HN -0.150 nan 8.280 nan 0.000 0.526 60 P HA -0.127 nan 4.420 nan 0.000 0.222 60 P C 0.678 177.941 177.300 -0.062 0.000 1.147 60 P CA 0.968 64.091 63.100 0.038 0.000 0.790 60 P CB 0.596 32.315 31.700 0.032 0.000 0.780 61 E N 0.195 120.347 120.200 -0.081 0.000 2.209 61 E HA -0.098 4.251 4.350 -0.003 0.000 0.196 61 E C 2.173 178.501 176.600 -0.452 0.000 0.993 61 E CA 1.188 57.436 56.400 -0.254 0.000 0.819 61 E CB -1.006 28.579 29.700 -0.193 0.000 0.745 61 E HN 0.244 nan 8.360 nan 0.000 0.477 62 S N -0.265 115.244 115.700 -0.318 0.000 2.447 62 S HA -0.079 4.390 4.470 -0.003 0.000 0.233 62 S C 1.984 176.240 174.600 -0.573 0.000 1.006 62 S CA 0.517 58.404 58.200 -0.521 0.000 0.957 62 S CB -0.080 62.508 63.200 -1.020 0.000 0.773 62 S HN 0.073 nan 8.310 nan 0.000 0.507 63 V N 1.287 121.006 119.914 -0.325 0.000 2.255 63 V HA -0.189 3.930 4.120 -0.003 0.000 0.247 63 V C 2.593 178.633 176.094 -0.090 0.000 1.051 63 V CA 2.117 64.354 62.300 -0.105 0.000 1.018 63 V CB -0.904 30.916 31.823 -0.005 0.000 0.641 63 V HN 0.562 nan 8.190 nan 0.000 0.445 64 S N -1.377 114.213 115.700 -0.184 0.000 2.368 64 S HA -0.200 4.268 4.470 -0.003 0.000 0.225 64 S C 2.003 176.568 174.600 -0.058 0.000 1.030 64 S CA 1.641 59.756 58.200 -0.142 0.000 0.999 64 S CB -0.376 62.686 63.200 -0.229 0.000 0.844 64 S HN 0.585 nan 8.310 nan 0.000 0.459 65 Y N 1.789 122.027 120.300 -0.104 0.000 2.145 65 Y HA 0.016 4.564 4.550 -0.003 0.000 0.286 65 Y C 2.842 178.686 175.900 -0.093 0.000 1.145 65 Y CA 0.341 58.375 58.100 -0.110 0.000 1.148 65 Y CB -1.469 36.898 38.460 -0.155 0.000 0.981 65 Y HN 0.348 nan 8.280 nan 0.000 0.507 66 A N 0.267 123.129 122.820 0.069 0.000 1.883 66 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 66 A C 2.346 179.987 177.584 0.096 0.000 1.186 66 A CA 1.983 54.085 52.037 0.108 0.000 0.624 66 A CB -1.138 18.077 19.000 0.359 0.000 0.822 66 A HN 0.449 nan 8.150 nan 0.000 0.444 67 I N -0.424 120.213 120.570 0.112 0.000 2.202 67 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 67 I C 2.973 179.123 176.117 0.056 0.000 1.091 67 I CA 1.085 62.444 61.300 0.098 0.000 1.368 67 I CB -0.400 37.655 38.000 0.091 0.000 1.058 67 I HN 0.353 nan 8.210 nan 0.000 0.410 68 A N 0.882 123.732 122.820 0.049 0.000 1.898 68 A HA -0.099 4.220 4.320 -0.003 0.000 0.216 68 A C 2.268 179.861 177.584 0.016 0.000 1.181 68 A CA 1.382 53.442 52.037 0.037 0.000 0.620 68 A CB -0.684 18.348 19.000 0.055 0.000 0.819 68 A HN 0.389 nan 8.150 nan 0.000 0.442 69 L N -1.308 119.918 121.223 0.004 0.000 2.209 69 L HA 0.069 4.408 4.340 -0.003 0.000 0.207 69 L C 1.990 178.815 176.870 -0.076 0.000 1.094 69 L CA 0.598 55.414 54.840 -0.039 0.000 0.790 69 L CB -0.198 41.825 42.059 -0.060 0.000 0.932 69 L HN 0.307 nan 8.230 nan 0.000 0.447 70 L N -1.433 119.732 121.223 -0.097 0.000 2.609 70 L HA 0.146 4.484 4.340 -0.003 0.000 0.230 70 L C 0.578 177.410 176.870 -0.064 0.000 1.087 70 L CA -0.315 54.433 54.840 -0.152 0.000 0.874 70 L CB -0.134 41.693 42.059 -0.387 0.000 1.114 70 L HN 0.146 nan 8.230 nan 0.000 0.488 71 N N 1.249 119.946 118.700 -0.004 0.000 2.447 71 N HA 0.183 4.922 4.740 -0.003 0.000 0.263 71 N C 1.113 176.634 175.510 0.017 0.000 1.226 71 N CA 1.445 54.515 53.050 0.034 0.000 0.906 71 N CB 0.868 39.388 38.487 0.054 0.000 1.060 71 N HN 0.316 nan 8.380 nan 0.000 0.468 72 G N 3.074 111.890 108.800 0.026 0.000 2.199 72 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.254 72 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.254 72 G C 0.206 175.108 174.900 0.003 0.000 0.982 72 G CA -0.016 45.095 45.100 0.018 0.000 0.632 72 G HN 0.577 nan 8.290 nan 0.000 0.529 73 I N 1.586 122.148 120.570 -0.013 0.000 2.683 73 I HA 0.116 4.284 4.170 -0.003 0.000 0.286 73 I C 1.244 177.350 176.117 -0.017 0.000 1.175 73 I CA 0.182 61.463 61.300 -0.031 0.000 1.429 73 I CB 0.422 38.382 38.000 -0.066 0.000 1.371 73 I HN 0.164 nan 8.210 nan 0.000 0.569 74 R N 5.403 125.891 120.500 -0.020 0.000 2.242 74 R HA 0.267 4.605 4.340 -0.003 0.000 0.334 74 R C -0.598 175.682 176.300 -0.035 0.000 1.071 74 R CA -0.658 55.436 56.100 -0.010 0.000 0.922 74 R CB 0.402 30.699 30.300 -0.006 0.000 1.023 74 R HN 0.278 nan 8.270 nan 0.000 0.458 75 L N 4.942 126.158 121.223 -0.012 0.000 2.276 75 L HA 0.210 4.548 4.340 -0.003 0.000 0.286 75 L C -0.780 176.116 176.870 0.042 0.000 1.024 75 L CA -0.386 54.419 54.840 -0.059 0.000 0.826 75 L CB 0.157 42.224 42.059 0.013 0.000 1.211 75 L HN 0.629 nan 8.230 nan 0.000 0.422 76 Y N 4.392 124.699 120.300 0.011 0.000 3.589 76 Y HA -0.143 4.407 4.550 -0.001 0.000 0.218 76 Y C 1.565 177.470 175.900 0.009 0.000 1.234 76 Y CA 1.313 59.419 58.100 0.010 0.000 1.576 76 Y CB -1.697 36.769 38.460 0.010 0.000 1.487 76 Y HN 0.928 nan 8.280 nan 0.000 0.616 77 G N -1.245 107.608 108.800 0.088 0.000 2.253 77 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.251 77 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.251 77 G C 0.382 175.317 174.900 0.057 0.000 0.998 77 G CA 0.121 45.260 45.100 0.063 0.000 0.621 77 G HN 0.301 nan 8.290 nan 0.000 0.524 78 R N 1.105 121.649 120.500 0.074 0.000 2.229 78 R HA 0.411 4.749 4.340 -0.003 0.000 0.328 78 R C -2.799 173.531 176.300 0.051 0.000 1.009 78 R CA -2.021 54.116 56.100 0.063 0.000 0.864 78 R CB 1.068 31.414 30.300 0.076 0.000 1.085 78 R HN 0.131 nan 8.270 nan 0.000 0.453 79 P HA 0.065 nan 4.420 nan 0.000 0.270 79 P C 0.215 177.543 177.300 0.046 0.000 1.242 79 P CA -0.002 63.119 63.100 0.034 0.000 0.768 79 P CB 0.224 31.941 31.700 0.029 0.000 0.820 80 I N 0.327 120.926 120.570 0.047 0.000 2.823 80 I HA 0.324 4.492 4.170 -0.003 0.000 0.290 80 I C 0.050 176.211 176.117 0.074 0.000 1.091 80 I CA -0.238 61.100 61.300 0.063 0.000 1.365 80 I CB 0.600 38.647 38.000 0.077 0.000 1.427 80 I HN 0.122 nan 8.210 nan 0.000 0.583 81 N N 4.378 123.133 118.700 0.091 0.000 2.444 81 N HA 0.424 5.163 4.740 -0.003 0.000 0.262 81 N C -1.098 174.509 175.510 0.161 0.000 0.974 81 N CA -0.366 52.760 53.050 0.126 0.000 0.933 81 N CB 2.166 40.751 38.487 0.163 0.000 1.137 81 N HN 0.436 nan 8.380 nan 0.000 0.498 82 V N 1.596 121.614 119.914 0.174 0.000 2.384 82 V HA 0.504 4.622 4.120 -0.003 0.000 0.287 82 V C 0.157 176.388 176.094 0.228 0.000 1.020 82 V CA -0.626 61.811 62.300 0.229 0.000 0.850 82 V CB 1.244 33.213 31.823 0.244 0.000 0.987 82 V HN 0.749 nan 8.190 nan 0.000 0.436 83 S N 3.434 119.308 115.700 0.291 0.000 2.568 83 S HA 0.929 5.397 4.470 -0.003 0.000 0.293 83 S C -0.120 174.615 174.600 0.225 0.000 1.089 83 S CA -0.236 58.096 58.200 0.220 0.000 0.945 83 S CB 2.147 65.451 63.200 0.173 0.000 1.077 83 S HN 0.979 nan 8.310 nan 0.000 0.485 84 G N 0.497 109.390 108.800 0.156 0.000 2.601 84 G HA2 0.704 4.662 3.960 -0.003 0.000 0.317 84 G HA3 0.704 4.662 3.960 -0.003 0.000 0.317 84 G C -2.782 172.191 174.900 0.121 0.000 1.246 84 G CA -2.015 43.175 45.100 0.151 0.000 1.012 84 G HN 0.676 nan 8.290 nan 0.000 0.494 85 P HA 0.226 nan 4.420 nan 0.000 0.268 85 P C -0.602 176.727 177.300 0.048 0.000 1.282 85 P CA 0.176 63.325 63.100 0.082 0.000 0.880 85 P CB 0.699 32.446 31.700 0.078 0.000 0.971 86 S N 1.736 117.457 115.700 0.035 0.000 2.638 86 S HA 0.766 5.234 4.470 -0.003 0.000 0.302 86 S C -0.046 174.559 174.600 0.007 0.000 1.096 86 S CA -0.477 57.733 58.200 0.017 0.000 0.953 86 S CB 1.834 65.040 63.200 0.011 0.000 1.107 86 S HN 0.652 nan 8.310 nan 0.000 0.503 87 S N -0.257 115.445 115.700 0.003 0.000 2.656 87 S HA 0.914 5.382 4.470 -0.003 0.000 0.273 87 S C 0.018 174.616 174.600 -0.004 0.000 1.168 87 S CA -0.312 57.886 58.200 -0.002 0.000 0.817 87 S CB 0.795 63.994 63.200 -0.001 0.000 1.146 87 S HN 2.033 nan 8.310 nan 0.000 0.475 88 G N 0.000 108.797 108.800 -0.006 0.000 5.446 88 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 88 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 88 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 88 G HN 0.000 nan 8.290 nan 0.000 0.925