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 1qx2_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSPEEIKGAF EVFAAKEGDP NQISKEELKL VMQTLGPSLL KGMSTLDEMI DATA SEQUENCE EEVDKNGDGE VSFEEFLVMM KKIS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.632 176.600 0.053 0.000 0.000 1 K CA 0.000 56.314 56.287 0.044 0.000 0.000 1 K CB 0.000 32.542 32.500 0.070 0.000 0.000 2 S N 0.327 116.065 115.700 0.063 0.000 2.589 2 S HA 0.188 4.660 4.470 0.004 0.000 0.265 2 S C -1.872 172.790 174.600 0.103 0.000 1.342 2 S CA -0.699 57.541 58.200 0.067 0.000 1.005 2 S CB 0.600 63.836 63.200 0.059 0.000 0.909 2 S HN 0.337 nan 8.310 nan 0.000 0.555 3 P HA -0.107 nan 4.420 nan 0.000 0.216 3 P C 1.379 178.792 177.300 0.188 0.000 1.153 3 P CA 1.431 64.634 63.100 0.172 0.000 0.858 3 P CB 0.034 31.816 31.700 0.136 0.000 0.789 4 E N -0.228 120.041 120.200 0.115 0.000 2.072 4 E HA -0.185 4.167 4.350 0.004 0.000 0.191 4 E C 1.917 178.585 176.600 0.114 0.000 0.985 4 E CA 0.979 57.432 56.400 0.088 0.000 0.801 4 E CB -0.235 29.496 29.700 0.052 0.000 0.750 4 E HN 0.252 nan 8.360 nan 0.000 0.452 5 E N 0.151 120.423 120.200 0.121 0.000 2.077 5 E HA -0.183 4.169 4.350 0.004 0.000 0.193 5 E C 2.147 178.875 176.600 0.212 0.000 0.989 5 E CA 1.179 57.659 56.400 0.134 0.000 0.800 5 E CB -0.065 29.702 29.700 0.111 0.000 0.746 5 E HN 0.380 nan 8.360 nan 0.000 0.452 6 I N 0.895 121.626 120.570 0.269 0.000 2.315 6 I HA -0.246 3.927 4.170 0.004 0.000 0.248 6 I C 2.441 178.901 176.117 0.571 0.000 1.117 6 I CA 0.885 62.443 61.300 0.429 0.000 1.404 6 I CB -0.089 38.125 38.000 0.356 0.000 1.071 6 I HN -0.017 nan 8.210 nan 0.000 0.419 7 K N 1.426 122.097 120.400 0.452 0.000 2.057 7 K HA -0.115 4.207 4.320 0.004 0.000 0.207 7 K C 2.022 178.745 176.600 0.205 0.000 1.049 7 K CA 1.633 58.078 56.287 0.263 0.000 0.931 7 K CB -0.730 31.731 32.500 -0.065 0.000 0.714 7 K HN 0.298 nan 8.250 nan 0.000 0.440 8 G N -0.089 108.802 108.800 0.151 0.000 2.421 8 G HA2 -0.261 3.701 3.960 0.004 0.000 0.216 8 G HA3 -0.261 3.701 3.960 0.004 0.000 0.216 8 G C 1.614 176.559 174.900 0.076 0.000 1.171 8 G CA 1.033 46.182 45.100 0.082 0.000 0.775 8 G HN 0.441 nan 8.290 nan 0.000 0.543 9 A N 0.420 123.348 122.820 0.180 0.000 1.877 9 A HA 0.059 4.381 4.320 0.004 0.000 0.216 9 A C 2.195 179.874 177.584 0.158 0.000 1.186 9 A CA 1.647 53.809 52.037 0.208 0.000 0.620 9 A CB -0.625 18.652 19.000 0.462 0.000 0.822 9 A HN 0.420 nan 8.150 nan 0.000 0.443 10 F N 0.985 120.916 119.950 -0.031 0.000 2.095 10 F HA -0.188 4.340 4.527 0.003 0.000 0.298 10 F C 2.178 177.881 175.800 -0.162 0.000 1.104 10 F CA 2.329 60.088 58.000 -0.401 0.000 1.232 10 F CB -0.314 38.545 39.000 -0.235 0.000 0.987 10 F HN 0.372 nan 8.300 nan 0.000 0.475 11 E N -0.401 119.761 120.200 -0.064 0.000 2.106 11 E HA -0.162 4.190 4.350 0.004 0.000 0.192 11 E C 2.319 178.781 176.600 -0.230 0.000 0.984 11 E CA 1.388 57.699 56.400 -0.149 0.000 0.806 11 E CB -0.261 29.426 29.700 -0.023 0.000 0.750 11 E HN 0.306 nan 8.360 nan 0.000 0.458 12 V N 0.514 120.281 119.914 -0.245 0.000 2.307 12 V HA -0.229 3.893 4.120 0.004 0.000 0.245 12 V C 1.857 177.736 176.094 -0.359 0.000 1.045 12 V CA 1.675 63.782 62.300 -0.321 0.000 1.024 12 V CB -0.478 31.101 31.823 -0.408 0.000 0.651 12 V HN 0.233 nan 8.190 nan 0.000 0.449 13 F N 0.491 120.304 119.950 -0.228 0.000 2.186 13 F HA -0.050 4.479 4.527 0.003 0.000 0.299 13 F C 2.431 178.041 175.800 -0.318 0.000 1.090 13 F CA 1.104 58.963 58.000 -0.236 0.000 1.307 13 F CB -0.529 38.335 39.000 -0.226 0.000 1.019 13 F HN 0.104 nan 8.300 nan 0.000 0.489 14 A N -0.119 122.488 122.820 -0.355 0.000 2.014 14 A HA 0.073 4.395 4.320 0.004 0.000 0.218 14 A C 2.212 179.663 177.584 -0.222 0.000 1.163 14 A CA 1.294 53.073 52.037 -0.429 0.000 0.652 14 A CB -0.914 17.570 19.000 -0.860 0.000 0.808 14 A HN 0.280 nan 8.150 nan 0.000 0.449 15 A N -0.301 122.410 122.820 -0.182 0.000 2.169 15 A HA 0.044 4.366 4.320 0.004 0.000 0.212 15 A C 1.944 179.481 177.584 -0.078 0.000 1.153 15 A CA 1.265 53.235 52.037 -0.113 0.000 0.756 15 A CB -0.359 18.578 19.000 -0.106 0.000 0.813 15 A HN 0.527 nan 8.150 nan 0.000 0.471 16 K N 0.434 120.791 120.400 -0.071 0.000 2.059 16 K HA -0.187 4.136 4.320 0.004 0.000 0.212 16 K C 0.520 177.104 176.600 -0.028 0.000 1.050 16 K CA 1.897 58.161 56.287 -0.038 0.000 0.927 16 K CB -0.118 32.380 32.500 -0.003 0.000 0.714 16 K HN 0.555 nan 8.250 nan 0.000 0.447 17 E N -0.088 120.095 120.200 -0.028 0.000 2.869 17 E HA 0.183 4.535 4.350 0.004 0.000 0.207 17 E C -0.236 176.352 176.600 -0.021 0.000 0.986 17 E CA 0.010 56.398 56.400 -0.019 0.000 1.131 17 E CB 0.995 30.689 29.700 -0.011 0.000 1.098 17 E HN 0.541 nan 8.360 nan 0.000 0.459 18 G N 2.128 110.911 108.800 -0.029 0.000 2.828 18 G HA2 -0.261 3.701 3.960 0.004 0.000 0.463 18 G HA3 -0.261 3.701 3.960 0.004 0.000 0.463 18 G C -0.307 174.576 174.900 -0.027 0.000 1.394 18 G CA -0.342 44.742 45.100 -0.026 0.000 0.862 18 G HN 0.394 nan 8.290 nan 0.000 0.540 19 D N -0.935 119.455 120.400 -0.017 0.000 3.278 19 D HA -0.123 4.520 4.640 0.004 0.000 0.233 19 D C -0.441 175.847 176.300 -0.019 0.000 1.149 19 D CA 0.897 54.893 54.000 -0.007 0.000 0.957 19 D CB 0.010 40.813 40.800 0.005 0.000 0.913 19 D HN 0.381 nan 8.370 nan 0.000 0.409 20 P HA -0.031 nan 4.420 nan 0.000 0.242 20 P C 0.697 178.021 177.300 0.039 0.000 1.197 20 P CA 0.249 63.321 63.100 -0.047 0.000 0.765 20 P CB 0.272 31.952 31.700 -0.034 0.000 0.936 21 N N -0.548 118.214 118.700 0.102 0.000 2.353 21 N HA 0.037 4.779 4.740 0.004 0.000 0.185 21 N C 0.460 176.179 175.510 0.347 0.000 1.098 21 N CA 0.565 53.757 53.050 0.237 0.000 0.872 21 N CB 0.300 38.870 38.487 0.139 0.000 0.970 21 N HN 0.289 nan 8.380 nan 0.000 0.467 22 Q N 0.317 120.230 119.800 0.189 0.000 2.315 22 Q HA 0.413 4.755 4.340 0.004 0.000 0.273 22 Q C -0.711 175.293 176.000 0.008 0.000 1.053 22 Q CA -0.316 55.598 55.803 0.186 0.000 0.817 22 Q CB 2.615 31.424 28.738 0.118 0.000 1.326 22 Q HN 0.075 nan 8.270 nan 0.000 0.423 23 I N 2.074 122.655 120.570 0.018 0.000 2.297 23 I HA 0.135 4.308 4.170 0.004 0.000 0.291 23 I C 0.956 177.083 176.117 0.016 0.000 1.033 23 I CA -0.239 61.029 61.300 -0.054 0.000 1.253 23 I CB 0.927 38.885 38.000 -0.070 0.000 1.396 23 I HN 0.549 nan 8.210 nan 0.000 0.476 24 S N 5.234 120.934 115.700 0.000 0.000 2.608 24 S HA 0.120 4.592 4.470 0.004 0.000 0.261 24 S C 1.209 175.815 174.600 0.010 0.000 1.314 24 S CA -0.512 57.695 58.200 0.012 0.000 0.992 24 S CB 1.274 64.477 63.200 0.005 0.000 0.935 24 S HN 0.753 nan 8.310 nan 0.000 0.564 25 K N 0.486 120.894 120.400 0.013 0.000 2.063 25 K HA -0.185 4.138 4.320 0.004 0.000 0.208 25 K C 1.631 178.232 176.600 0.002 0.000 1.048 25 K CA 1.894 58.186 56.287 0.009 0.000 0.928 25 K CB -0.333 32.173 32.500 0.009 0.000 0.713 25 K HN 0.650 nan 8.250 nan 0.000 0.442 26 E N 1.020 121.222 120.200 0.003 0.000 2.077 26 E HA -0.175 4.177 4.350 0.004 0.000 0.193 26 E C 1.793 178.395 176.600 0.003 0.000 0.989 26 E CA 1.611 58.012 56.400 0.003 0.000 0.800 26 E CB -0.157 29.545 29.700 0.003 0.000 0.746 26 E HN 0.476 nan 8.360 nan 0.000 0.452 27 E N -0.088 120.112 120.200 0.001 0.000 2.208 27 E HA -0.092 4.260 4.350 0.004 0.000 0.193 27 E C 1.794 178.386 176.600 -0.014 0.000 0.988 27 E CA 0.235 56.639 56.400 0.006 0.000 0.828 27 E CB -0.063 29.633 29.700 -0.008 0.000 0.763 27 E HN 0.061 nan 8.360 nan 0.000 0.478 28 L N 1.520 122.727 121.223 -0.028 0.000 2.275 28 L HA -0.135 4.208 4.340 0.004 0.000 0.215 28 L C 1.818 178.646 176.870 -0.070 0.000 1.119 28 L CA 1.469 56.275 54.840 -0.056 0.000 0.790 28 L CB -0.078 41.971 42.059 -0.017 0.000 0.919 28 L HN -0.070 nan 8.230 nan 0.000 0.443 29 K N -1.100 119.279 120.400 -0.036 0.000 2.074 29 K HA -0.212 4.110 4.320 0.004 0.000 0.209 29 K C 1.856 178.432 176.600 -0.039 0.000 1.048 29 K CA 1.350 57.621 56.287 -0.027 0.000 0.926 29 K CB -0.303 32.194 32.500 -0.006 0.000 0.713 29 K HN 0.221 nan 8.250 nan 0.000 0.444 30 L N 0.360 121.564 121.223 -0.032 0.000 2.217 30 L HA -0.101 4.242 4.340 0.004 0.000 0.211 30 L C 2.139 178.908 176.870 -0.168 0.000 1.107 30 L CA 1.106 55.948 54.840 0.003 0.000 0.783 30 L CB -0.484 41.675 42.059 0.167 0.000 0.919 30 L HN -0.070 nan 8.230 nan 0.000 0.442 31 V N -0.952 118.698 119.914 -0.441 0.000 2.307 31 V HA -0.322 3.800 4.120 0.004 0.000 0.245 31 V C 2.512 178.460 176.094 -0.245 0.000 1.045 31 V CA 1.863 63.782 62.300 -0.635 0.000 1.024 31 V CB -0.513 30.985 31.823 -0.542 0.000 0.651 31 V HN 0.422 nan 8.190 nan 0.000 0.449 32 M N -0.505 119.009 119.600 -0.144 0.000 2.117 32 M HA -0.262 4.220 4.480 0.004 0.000 0.262 32 M C 2.368 178.640 176.300 -0.048 0.000 1.065 32 M CA 1.893 57.148 55.300 -0.076 0.000 1.114 32 M CB -0.147 32.423 32.600 -0.050 0.000 1.361 32 M HN 0.346 nan 8.290 nan 0.000 0.408 33 Q N -0.843 118.936 119.800 -0.036 0.000 2.119 33 Q HA -0.158 4.184 4.340 0.004 0.000 0.201 33 Q C 1.968 177.976 176.000 0.013 0.000 0.972 33 Q CA 2.195 57.996 55.803 -0.003 0.000 0.847 33 Q CB -0.185 28.561 28.738 0.014 0.000 0.903 33 Q HN 0.717 nan 8.270 nan 0.000 0.433 34 T N -1.069 113.498 114.554 0.022 0.000 2.809 34 T HA -0.026 4.327 4.350 0.004 0.000 0.260 34 T C 1.920 176.645 174.700 0.042 0.000 1.039 34 T CA 0.541 62.680 62.100 0.065 0.000 1.141 34 T CB -0.374 68.592 68.868 0.163 0.000 0.869 34 T HN 0.105 nan 8.240 nan 0.000 0.437 35 L N 1.175 122.402 121.223 0.007 0.000 2.027 35 L HA 0.262 4.604 4.340 0.004 0.000 0.206 35 L C 1.850 178.718 176.870 -0.004 0.000 1.074 35 L CA 0.969 55.809 54.840 -0.000 0.000 0.745 35 L CB -1.482 40.557 42.059 -0.033 0.000 0.898 35 L HN 0.768 nan 8.230 nan 0.000 0.433 36 G N -0.751 108.042 108.800 -0.011 0.000 2.828 36 G HA2 -0.194 3.768 3.960 0.004 0.000 0.463 36 G HA3 -0.194 3.768 3.960 0.004 0.000 0.463 36 G C -2.190 172.702 174.900 -0.013 0.000 1.394 36 G CA -0.267 44.828 45.100 -0.008 0.000 0.862 36 G HN 0.078 nan 8.290 nan 0.000 0.540 37 P HA 0.066 nan 4.420 nan 0.000 0.223 37 P C 1.709 179.001 177.300 -0.013 0.000 1.151 37 P CA 1.608 64.701 63.100 -0.012 0.000 0.787 37 P CB 0.050 31.745 31.700 -0.009 0.000 0.788 38 S N -0.777 114.917 115.700 -0.010 0.000 2.481 38 S HA 0.061 4.534 4.470 0.004 0.000 0.231 38 S C 1.733 176.324 174.600 -0.015 0.000 0.996 38 S CA 0.707 58.901 58.200 -0.010 0.000 0.942 38 S CB -0.575 62.621 63.200 -0.006 0.000 0.768 38 S HN 0.137 nan 8.310 nan 0.000 0.520 39 L N -0.011 121.201 121.223 -0.019 0.000 2.269 39 L HA 0.260 4.602 4.340 0.004 0.000 0.200 39 L C 0.486 177.334 176.870 -0.036 0.000 1.069 39 L CA 0.594 55.417 54.840 -0.029 0.000 0.804 39 L CB -0.138 41.902 42.059 -0.031 0.000 0.987 39 L HN 0.159 nan 8.230 nan 0.000 0.468 40 L N 1.640 122.842 121.223 -0.035 0.000 2.648 40 L HA 0.150 4.492 4.340 0.004 0.000 0.238 40 L C 0.021 176.874 176.870 -0.029 0.000 1.316 40 L CA -0.102 54.716 54.840 -0.038 0.000 1.241 40 L CB -0.432 41.604 42.059 -0.039 0.000 1.499 40 L HN 0.072 nan 8.230 nan 0.000 0.411 41 K N 0.732 121.116 120.400 -0.027 0.000 2.401 41 K HA 0.258 4.581 4.320 0.004 0.000 0.278 41 K C 1.236 177.824 176.600 -0.020 0.000 1.018 41 K CA 0.606 56.880 56.287 -0.021 0.000 0.981 41 K CB 0.679 33.167 32.500 -0.020 0.000 0.933 41 K HN 0.533 nan 8.250 nan 0.000 0.477 42 G N 2.367 111.157 108.800 -0.017 0.000 2.162 42 G HA2 -0.296 3.666 3.960 0.004 0.000 0.260 42 G HA3 -0.296 3.666 3.960 0.004 0.000 0.260 42 G C -0.021 174.870 174.900 -0.015 0.000 0.976 42 G CA 0.056 45.148 45.100 -0.015 0.000 0.655 42 G HN 0.533 nan 8.290 nan 0.000 0.533 43 M N 1.185 120.775 119.600 -0.016 0.000 2.036 43 M HA 0.438 4.920 4.480 0.004 0.000 0.337 43 M C 1.239 177.531 176.300 -0.013 0.000 1.012 43 M CA -0.347 54.943 55.300 -0.016 0.000 0.962 43 M CB 1.680 34.268 32.600 -0.020 0.000 1.423 43 M HN -0.002 nan 8.290 nan 0.000 0.405 44 S N 0.677 116.371 115.700 -0.011 0.000 2.446 44 S HA 0.021 4.493 4.470 0.004 0.000 0.225 44 S C 0.899 175.494 174.600 -0.008 0.000 1.016 44 S CA 0.956 59.151 58.200 -0.009 0.000 0.943 44 S CB 0.150 63.346 63.200 -0.007 0.000 0.786 44 S HN 0.842 nan 8.310 nan 0.000 0.508 45 T N -1.697 112.852 114.554 -0.008 0.000 2.865 45 T HA 0.524 4.876 4.350 0.004 0.000 0.294 45 T C 0.593 175.288 174.700 -0.009 0.000 1.119 45 T CA -0.763 61.333 62.100 -0.007 0.000 1.007 45 T CB 0.961 69.826 68.868 -0.005 0.000 1.225 45 T HN -0.125 nan 8.240 nan 0.000 0.515 46 L N 0.834 122.052 121.223 -0.008 0.000 2.042 46 L HA -0.007 4.335 4.340 0.004 0.000 0.210 46 L C 1.927 178.794 176.870 -0.005 0.000 1.076 46 L CA 2.089 56.924 54.840 -0.009 0.000 0.749 46 L CB -1.052 41.003 42.059 -0.007 0.000 0.893 46 L HN 0.763 nan 8.230 nan 0.000 0.432 47 D N -0.665 119.734 120.400 -0.003 0.000 2.144 47 D HA -0.150 4.492 4.640 0.004 0.000 0.199 47 D C 2.075 178.374 176.300 -0.002 0.000 0.984 47 D CA 0.968 54.967 54.000 -0.001 0.000 0.834 47 D CB 0.058 40.858 40.800 -0.000 0.000 0.955 47 D HN 0.404 nan 8.370 nan 0.000 0.465 48 E N 0.139 120.336 120.200 -0.005 0.000 2.152 48 E HA -0.106 4.247 4.350 0.004 0.000 0.192 48 E C 2.055 178.650 176.600 -0.008 0.000 0.983 48 E CA 0.164 56.560 56.400 -0.006 0.000 0.818 48 E CB -0.287 29.408 29.700 -0.008 0.000 0.758 48 E HN 0.382 nan 8.360 nan 0.000 0.467 49 M N 0.312 119.907 119.600 -0.010 0.000 2.099 49 M HA -0.130 4.352 4.480 0.004 0.000 0.262 49 M C 2.131 178.429 176.300 -0.003 0.000 1.067 49 M CA 1.333 56.626 55.300 -0.012 0.000 1.124 49 M CB -0.064 32.526 32.600 -0.016 0.000 1.353 49 M HN 0.006 nan 8.290 nan 0.000 0.410 50 I N 0.294 120.866 120.570 0.003 0.000 2.208 50 I HA -0.326 3.846 4.170 0.004 0.000 0.245 50 I C 2.412 178.535 176.117 0.009 0.000 1.097 50 I CA 1.798 63.105 61.300 0.013 0.000 1.363 50 I CB -0.621 37.387 38.000 0.014 0.000 1.051 50 I HN 0.478 nan 8.210 nan 0.000 0.413 51 E N 1.019 121.221 120.200 0.003 0.000 2.118 51 E HA -0.324 4.028 4.350 0.004 0.000 0.195 51 E C 2.014 178.613 176.600 -0.003 0.000 0.992 51 E CA 1.709 58.109 56.400 0.001 0.000 0.804 51 E CB 0.048 29.747 29.700 -0.002 0.000 0.741 51 E HN 0.407 nan 8.360 nan 0.000 0.458 52 E N -0.364 119.832 120.200 -0.007 0.000 2.107 52 E HA -0.105 4.247 4.350 0.004 0.000 0.191 52 E C 1.798 178.390 176.600 -0.013 0.000 0.982 52 E CA 1.309 57.701 56.400 -0.014 0.000 0.809 52 E CB 0.176 29.863 29.700 -0.021 0.000 0.756 52 E HN 0.193 nan 8.360 nan 0.000 0.459 53 V N 0.420 120.331 119.914 -0.004 0.000 2.795 53 V HA -0.003 4.120 4.120 0.004 0.000 0.243 53 V C 0.627 176.732 176.094 0.018 0.000 1.069 53 V CA 0.884 63.186 62.300 0.003 0.000 1.089 53 V CB -0.176 31.658 31.823 0.019 0.000 0.756 53 V HN 0.215 nan 8.190 nan 0.000 0.471 54 D N 1.029 121.443 120.400 0.023 0.000 2.455 54 D HA 0.056 4.698 4.640 0.004 0.000 0.234 54 D C 1.361 177.672 176.300 0.017 0.000 1.224 54 D CA 0.088 54.106 54.000 0.029 0.000 0.999 54 D CB 0.504 41.323 40.800 0.031 0.000 1.072 54 D HN 0.016 nan 8.370 nan 0.000 0.514 55 K N 2.342 122.750 120.400 0.013 0.000 2.155 55 K HA -0.091 4.231 4.320 0.004 0.000 0.203 55 K C 1.253 177.858 176.600 0.008 0.000 1.052 55 K CA 0.670 56.960 56.287 0.005 0.000 0.948 55 K CB -0.154 32.344 32.500 -0.003 0.000 0.728 55 K HN 0.506 nan 8.250 nan 0.000 0.448 56 N N -0.327 118.382 118.700 0.015 0.000 2.336 56 N HA 0.006 4.748 4.740 0.004 0.000 0.189 56 N C 0.930 176.450 175.510 0.016 0.000 1.113 56 N CA 0.842 53.901 53.050 0.015 0.000 0.858 56 N CB 0.166 38.665 38.487 0.019 0.000 0.970 56 N HN 0.169 nan 8.380 nan 0.000 0.471 57 G N 1.477 110.288 108.800 0.018 0.000 2.160 57 G HA2 -0.318 3.645 3.960 0.004 0.000 0.251 57 G HA3 -0.318 3.645 3.960 0.004 0.000 0.251 57 G C 0.203 175.114 174.900 0.019 0.000 1.008 57 G CA 0.554 45.664 45.100 0.016 0.000 0.724 57 G HN 0.654 nan 8.290 nan 0.000 0.514 58 D N -0.569 119.846 120.400 0.025 0.000 2.340 58 D HA 0.358 5.000 4.640 0.004 0.000 0.220 58 D C 1.847 178.163 176.300 0.028 0.000 1.039 58 D CA 0.548 54.564 54.000 0.026 0.000 0.866 58 D CB -0.583 40.236 40.800 0.031 0.000 0.913 58 D HN 1.532 nan 8.370 nan 0.000 0.523 59 G N 0.118 108.935 108.800 0.028 0.000 2.162 59 G HA2 -0.283 3.679 3.960 0.004 0.000 0.260 59 G HA3 -0.283 3.679 3.960 0.004 0.000 0.260 59 G C -0.085 174.836 174.900 0.035 0.000 0.976 59 G CA 0.508 45.624 45.100 0.027 0.000 0.655 59 G HN 0.597 nan 8.290 nan 0.000 0.533 60 E N -1.164 119.065 120.200 0.047 0.000 2.410 60 E HA 0.709 5.061 4.350 0.004 0.000 0.269 60 E C -1.055 175.601 176.600 0.093 0.000 0.937 60 E CA -1.250 55.188 56.400 0.064 0.000 0.793 60 E CB 2.399 32.138 29.700 0.065 0.000 1.314 60 E HN 0.190 nan 8.360 nan 0.000 0.447 61 V N 1.874 121.870 119.914 0.136 0.000 2.357 61 V HA 0.240 4.363 4.120 0.004 0.000 0.284 61 V C 0.134 176.414 176.094 0.311 0.000 1.018 61 V CA -0.553 61.868 62.300 0.201 0.000 0.841 61 V CB 0.979 32.948 31.823 0.243 0.000 0.991 61 V HN 0.798 nan 8.190 nan 0.000 0.437 62 S N 4.359 120.189 115.700 0.218 0.000 2.655 62 S HA 0.371 4.843 4.470 0.004 0.000 0.265 62 S C 0.914 175.474 174.600 -0.067 0.000 1.240 62 S CA -0.252 58.056 58.200 0.179 0.000 0.986 62 S CB 0.761 64.012 63.200 0.086 0.000 0.985 62 S HN 0.550 nan 8.310 nan 0.000 0.562 63 F N 1.127 120.698 119.950 -0.632 0.000 2.095 63 F HA -0.065 4.463 4.527 0.002 0.000 0.298 63 F C 2.487 178.082 175.800 -0.342 0.000 1.104 63 F CA 2.211 59.581 58.000 -1.050 0.000 1.232 63 F CB -0.635 37.838 39.000 -0.878 0.000 0.987 63 F HN 0.934 nan 8.300 nan 0.000 0.475 64 E N -0.035 119.986 120.200 -0.300 0.000 2.110 64 E HA -0.249 4.103 4.350 0.004 0.000 0.193 64 E C 2.047 178.513 176.600 -0.225 0.000 0.988 64 E CA 1.718 57.953 56.400 -0.276 0.000 0.804 64 E CB -0.211 29.439 29.700 -0.083 0.000 0.745 64 E HN 0.628 nan 8.360 nan 0.000 0.458 65 E N -0.418 119.713 120.200 -0.115 0.000 2.106 65 E HA -0.167 4.185 4.350 0.004 0.000 0.192 65 E C 1.785 178.370 176.600 -0.025 0.000 0.984 65 E CA 0.935 57.309 56.400 -0.042 0.000 0.806 65 E CB -0.194 29.524 29.700 0.031 0.000 0.750 65 E HN 0.291 nan 8.360 nan 0.000 0.458 66 F N 1.131 120.968 119.950 -0.188 0.000 2.134 66 F HA -0.170 4.358 4.527 0.002 0.000 0.299 66 F C 2.045 177.709 175.800 -0.227 0.000 1.097 66 F CA 0.803 58.727 58.000 -0.127 0.000 1.264 66 F CB -0.058 38.947 39.000 0.008 0.000 1.001 66 F HN -0.007 nan 8.300 nan 0.000 0.479 67 L N -0.251 120.778 121.223 -0.324 0.000 2.017 67 L HA -0.173 4.169 4.340 0.004 0.000 0.208 67 L C 2.250 178.966 176.870 -0.258 0.000 1.073 67 L CA 1.586 56.203 54.840 -0.373 0.000 0.745 67 L CB -0.882 40.859 42.059 -0.530 0.000 0.894 67 L HN 0.040 nan 8.230 nan 0.000 0.432 68 V N -0.538 119.250 119.914 -0.209 0.000 2.343 68 V HA -0.345 3.777 4.120 0.004 0.000 0.247 68 V C 2.558 178.559 176.094 -0.154 0.000 1.051 68 V CA 2.079 64.290 62.300 -0.147 0.000 1.036 68 V CB -0.550 31.210 31.823 -0.106 0.000 0.654 68 V HN 0.585 nan 8.190 nan 0.000 0.451 69 M N -0.885 118.603 119.600 -0.186 0.000 2.080 69 M HA -0.240 4.242 4.480 0.004 0.000 0.260 69 M C 2.238 178.390 176.300 -0.246 0.000 1.068 69 M CA 2.080 57.257 55.300 -0.206 0.000 1.109 69 M CB -0.163 32.293 32.600 -0.240 0.000 1.342 69 M HN 0.221 nan 8.290 nan 0.000 0.405 70 M N -0.055 119.339 119.600 -0.343 0.000 2.159 70 M HA -0.189 4.293 4.480 0.004 0.000 0.263 70 M C 2.063 178.264 176.300 -0.164 0.000 1.063 70 M CA 1.613 56.741 55.300 -0.287 0.000 1.110 70 M CB -1.309 31.091 32.600 -0.332 0.000 1.374 70 M HN 0.336 nan 8.290 nan 0.000 0.411 71 K N 0.323 120.636 120.400 -0.145 0.000 2.097 71 K HA -0.153 4.169 4.320 0.004 0.000 0.205 71 K C 1.958 178.509 176.600 -0.081 0.000 1.050 71 K CA 1.070 57.299 56.287 -0.095 0.000 0.938 71 K CB 0.225 32.673 32.500 -0.087 0.000 0.718 71 K HN 0.031 nan 8.250 nan 0.000 0.442 72 K N 0.896 121.242 120.400 -0.091 0.000 2.103 72 K HA -0.089 4.233 4.320 0.004 0.000 0.204 72 K C 2.069 178.629 176.600 -0.066 0.000 1.052 72 K CA 1.388 57.632 56.287 -0.072 0.000 0.945 72 K CB -0.209 32.248 32.500 -0.071 0.000 0.722 72 K HN 0.493 nan 8.250 nan 0.000 0.443 73 I N -2.031 118.490 120.570 -0.082 0.000 3.728 73 I HA 0.083 4.255 4.170 0.004 0.000 0.307 73 I C 0.406 176.489 176.117 -0.057 0.000 1.276 73 I CA -0.065 61.193 61.300 -0.069 0.000 1.285 73 I CB 0.219 38.169 38.000 -0.083 0.000 1.038 73 I HN -0.243 nan 8.210 nan 0.000 0.445 74 S N 0.000 115.665 115.700 -0.058 0.000 0.000 74 S HA 0.000 4.472 4.470 0.004 0.000 0.000 74 S CA 0.000 58.175 58.200 -0.042 0.000 0.000 74 S CB 0.000 63.174 63.200 -0.043 0.000 0.000 74 S HN 0.000 nan 8.310 nan 0.000 0.000