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 3oqm_1_S DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 Q N -0.472 119.334 119.800 0.009 0.000 2.791 3 Q HA 0.615 4.955 4.340 -0.000 0.000 0.280 3 Q C -2.061 173.953 176.000 0.023 0.000 0.928 3 Q CA -0.564 55.254 55.803 0.025 0.000 0.819 3 Q CB 1.436 30.183 28.738 0.015 0.000 1.552 3 Q HN 0.996 nan 8.270 nan 0.000 0.410 4 K N 0.849 121.281 120.400 0.053 0.000 2.592 4 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 4 K C -2.034 174.606 176.600 0.067 0.000 0.937 4 K CA -0.179 56.105 56.287 -0.004 0.000 0.874 4 K CB 2.252 34.754 32.500 0.003 0.000 1.339 4 K HN 0.554 nan 8.250 nan 0.000 0.425 5 T N 4.160 118.676 114.554 -0.064 0.000 2.779 5 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 5 T C -0.751 173.918 174.700 -0.051 0.000 0.987 5 T CA -0.335 61.796 62.100 0.052 0.000 0.966 5 T CB 0.140 69.020 68.868 0.021 0.000 0.933 5 T HN 0.247 nan 8.240 nan 0.000 0.442 6 F N 1.617 121.573 119.950 0.011 0.000 2.629 6 F HA 0.657 5.184 4.527 0.000 0.000 0.386 6 F C 0.587 176.397 175.800 0.017 0.000 1.135 6 F CA -1.403 56.602 58.000 0.009 0.000 1.116 6 F CB 1.071 40.073 39.000 0.003 0.000 1.426 6 F HN 0.323 nan 8.300 nan 0.000 0.501 7 K N 0.295 120.844 120.400 0.249 0.000 2.690 7 K HA 0.545 4.865 4.320 -0.000 0.000 0.243 7 K C -1.527 175.142 176.600 0.115 0.000 0.982 7 K CA -0.819 55.553 56.287 0.141 0.000 0.955 7 K CB 1.226 33.779 32.500 0.089 0.000 1.185 7 K HN 0.465 nan 8.250 nan 0.000 0.467 8 V N 0.834 120.798 119.914 0.083 0.000 2.506 8 V HA -0.065 4.055 4.120 -0.000 0.000 0.296 8 V C 1.138 177.253 176.094 0.035 0.000 1.004 8 V CA 0.938 63.257 62.300 0.032 0.000 1.150 8 V CB 0.024 31.838 31.823 -0.014 0.000 0.911 8 V HN 0.977 nan 8.190 nan 0.000 0.476 9 T N 1.728 116.301 114.554 0.032 0.000 3.015 9 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 9 T C 0.933 175.644 174.700 0.019 0.000 1.057 9 T CA 0.445 62.563 62.100 0.030 0.000 1.066 9 T CB 0.088 68.978 68.868 0.036 0.000 0.959 9 T HN 1.532 nan 8.240 nan 0.000 0.488 10 A N 2.372 125.197 122.820 0.008 0.000 2.520 10 A HA 0.277 4.596 4.320 -0.000 0.000 0.245 10 A C 1.057 178.648 177.584 0.012 0.000 1.072 10 A CA -0.208 51.832 52.037 0.004 0.000 0.761 10 A CB -0.029 18.965 19.000 -0.011 0.000 1.004 10 A HN 0.351 nan 8.150 nan 0.000 0.499 11 D N 2.039 122.449 120.400 0.017 0.000 2.087 11 D HA -0.120 4.520 4.640 -0.000 0.000 0.192 11 D C 1.931 178.253 176.300 0.036 0.000 0.993 11 D CA 2.248 56.262 54.000 0.024 0.000 0.828 11 D CB -0.441 40.371 40.800 0.020 0.000 0.968 11 D HN 0.522 nan 8.370 nan 0.000 0.448 12 S N -0.225 115.499 115.700 0.041 0.000 2.537 12 S HA 0.198 4.668 4.470 -0.000 0.000 0.240 12 S C 1.312 175.993 174.600 0.134 0.000 0.981 12 S CA 0.638 58.884 58.200 0.076 0.000 0.948 12 S CB -0.330 62.907 63.200 0.062 0.000 0.759 12 S HN 0.605 nan 8.310 nan 0.000 0.531 13 G N 1.816 110.643 108.800 0.045 0.000 2.562 13 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.250 13 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.250 13 G C -0.319 174.494 174.900 -0.145 0.000 1.269 13 G CA -0.315 44.760 45.100 -0.041 0.000 0.919 13 G HN 0.290 nan 8.290 nan 0.000 0.574 14 I N 3.197 123.545 120.570 -0.370 0.000 2.224 14 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 14 I C 0.475 176.257 176.117 -0.559 0.000 1.155 14 I CA 0.373 61.442 61.300 -0.385 0.000 1.297 14 I CB -1.267 36.503 38.000 -0.383 0.000 1.487 14 I HN 0.442 nan 8.210 nan 0.000 0.564 15 H N 2.426 121.458 119.070 -0.064 0.000 2.933 15 H HA 0.689 5.245 4.556 -0.000 0.000 0.310 15 H C 0.448 175.752 175.328 -0.040 0.000 1.351 15 H CA -0.029 55.988 56.048 -0.052 0.000 1.137 15 H CB 1.687 31.421 29.762 -0.046 0.000 1.853 15 H HN 0.420 nan 8.280 nan 0.000 0.539 16 A N 0.425 123.319 122.820 0.122 0.000 6.082 16 A HA -0.338 3.982 4.320 -0.000 0.000 0.269 16 A C 1.791 179.389 177.584 0.023 0.000 2.078 16 A CA 1.660 53.726 52.037 0.049 0.000 0.711 16 A CB -0.990 18.033 19.000 0.038 0.000 1.114 16 A HN 0.836 nan 8.150 nan 0.000 0.371 17 R N 0.561 121.067 120.500 0.011 0.000 2.133 17 R HA -0.119 4.221 4.340 -0.000 0.000 0.245 17 R C -0.633 175.665 176.300 -0.004 0.000 1.137 17 R CA 2.955 59.056 56.100 0.002 0.000 0.947 17 R CB -1.789 28.511 30.300 0.000 0.000 0.865 17 R HN 0.622 nan 8.270 nan 0.000 0.437 18 P HA -0.187 nan 4.420 nan 0.000 0.216 18 P C 0.764 178.043 177.300 -0.035 0.000 1.154 18 P CA 2.363 65.451 63.100 -0.020 0.000 0.865 18 P CB -0.214 31.475 31.700 -0.019 0.000 0.789 19 A N -1.486 121.314 122.820 -0.033 0.000 1.930 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 19 A C 2.228 179.790 177.584 -0.037 0.000 1.175 19 A CA 2.211 54.216 52.037 -0.054 0.000 0.627 19 A CB -1.773 17.197 19.000 -0.049 0.000 0.815 19 A HN 0.150 nan 8.150 nan 0.000 0.443 20 T N -0.204 114.339 114.554 -0.019 0.000 2.708 20 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 20 T C 1.919 176.609 174.700 -0.017 0.000 1.037 20 T CA 1.652 63.744 62.100 -0.014 0.000 1.146 20 T CB -0.477 68.387 68.868 -0.007 0.000 0.865 20 T HN 0.162 nan 8.240 nan 0.000 0.435 21 V N 1.825 121.728 119.914 -0.017 0.000 2.255 21 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 21 V C 2.448 178.531 176.094 -0.018 0.000 1.051 21 V CA 1.651 63.942 62.300 -0.015 0.000 1.018 21 V CB -0.830 30.984 31.823 -0.015 0.000 0.641 21 V HN 0.341 nan 8.190 nan 0.000 0.445 22 L N 0.263 121.465 121.223 -0.034 0.000 2.043 22 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 22 L C 2.321 179.175 176.870 -0.027 0.000 1.075 22 L CA 2.002 56.815 54.840 -0.045 0.000 0.752 22 L CB -0.598 41.410 42.059 -0.085 0.000 0.891 22 L HN 0.161 nan 8.230 nan 0.000 0.432 23 V N -0.509 119.389 119.914 -0.027 0.000 2.626 23 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 23 V C 2.504 178.597 176.094 -0.001 0.000 1.067 23 V CA 1.857 64.148 62.300 -0.015 0.000 1.081 23 V CB -0.715 31.098 31.823 -0.017 0.000 0.686 23 V HN 0.581 nan 8.190 nan 0.000 0.468 24 Q N -0.403 119.395 119.800 -0.003 0.000 2.083 24 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 24 Q C 2.393 178.396 176.000 0.006 0.000 0.969 24 Q CA 1.906 57.706 55.803 -0.004 0.000 0.838 24 Q CB -0.407 28.325 28.738 -0.011 0.000 0.900 24 Q HN 0.608 nan 8.270 nan 0.000 0.436 25 T N 1.421 115.992 114.554 0.027 0.000 2.580 25 T HA -0.239 4.111 4.350 -0.000 0.000 0.265 25 T C 1.973 176.769 174.700 0.159 0.000 1.063 25 T CA 1.578 63.726 62.100 0.081 0.000 1.170 25 T CB -0.539 68.391 68.868 0.103 0.000 0.863 25 T HN 0.433 nan 8.240 nan 0.000 0.418 26 A N 1.126 124.031 122.820 0.140 0.000 2.032 26 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 26 A C 2.554 180.228 177.584 0.150 0.000 1.165 26 A CA 2.051 54.191 52.037 0.172 0.000 0.645 26 A CB -0.872 18.171 19.000 0.072 0.000 0.807 26 A HN 0.448 nan 8.150 nan 0.000 0.453 27 S N -0.208 115.531 115.700 0.066 0.000 2.423 27 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 27 S C 1.791 176.377 174.600 -0.024 0.000 1.014 27 S CA 1.446 59.658 58.200 0.020 0.000 0.965 27 S CB -0.198 63.000 63.200 -0.003 0.000 0.785 27 S HN 0.892 nan 8.310 nan 0.000 0.495 28 K N -0.026 120.309 120.400 -0.108 0.000 2.487 28 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 28 K C -0.638 175.735 176.600 -0.378 0.000 1.027 28 K CA 0.314 56.443 56.287 -0.263 0.000 1.054 28 K CB -0.112 32.168 32.500 -0.366 0.000 0.824 28 K HN 0.268 nan 8.250 nan 0.000 0.510 29 Y N 1.791 122.090 120.300 -0.001 0.000 2.342 29 Y HA 0.143 4.693 4.550 -0.000 0.000 0.334 29 Y C 1.013 176.914 175.900 0.002 0.000 1.067 29 Y CA -1.010 57.091 58.100 0.001 0.000 1.128 29 Y CB 1.413 39.875 38.460 0.003 0.000 1.200 29 Y HN -0.076 nan 8.280 nan 0.000 0.464 30 D N 1.926 122.415 120.400 0.149 0.000 2.092 30 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 30 D C 0.823 177.172 176.300 0.081 0.000 0.994 30 D CA 1.240 55.291 54.000 0.085 0.000 0.828 30 D CB -0.039 40.801 40.800 0.067 0.000 0.963 30 D HN 0.647 nan 8.370 nan 0.000 0.450 31 A N 1.583 124.457 122.820 0.092 0.000 2.555 31 A HA -0.034 4.286 4.320 -0.000 0.000 0.233 31 A C 0.054 177.672 177.584 0.055 0.000 1.060 31 A CA 0.051 52.122 52.037 0.057 0.000 0.759 31 A CB 0.263 19.284 19.000 0.036 0.000 0.995 31 A HN 0.001 nan 8.150 nan 0.000 0.506 32 D N 0.618 121.040 120.400 0.036 0.000 2.389 32 D HA 0.381 5.021 4.640 -0.000 0.000 0.247 32 D C -0.265 176.052 176.300 0.028 0.000 1.128 32 D CA 0.405 54.424 54.000 0.032 0.000 0.884 32 D CB 1.126 41.940 40.800 0.023 0.000 1.194 32 D HN 0.163 nan 8.370 nan 0.000 0.441 33 V N 3.564 123.497 119.914 0.031 0.000 2.555 33 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 33 V C 0.169 176.275 176.094 0.019 0.000 1.038 33 V CA -0.891 61.423 62.300 0.024 0.000 0.887 33 V CB 1.958 33.800 31.823 0.032 0.000 0.991 33 V HN 0.448 nan 8.190 nan 0.000 0.434 34 N N 2.528 121.238 118.700 0.017 0.000 2.509 34 N HA 0.748 5.488 4.740 -0.000 0.000 0.280 34 N C -1.587 173.933 175.510 0.016 0.000 1.306 34 N CA -0.571 52.489 53.050 0.017 0.000 0.782 34 N CB 2.789 41.288 38.487 0.021 0.000 1.493 34 N HN 0.553 nan 8.380 nan 0.000 0.498 35 L N 0.549 121.783 121.223 0.018 0.000 2.482 35 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 35 L C -0.817 176.082 176.870 0.048 0.000 0.967 35 L CA -0.303 54.549 54.840 0.021 0.000 0.851 35 L CB 1.450 43.503 42.059 -0.010 0.000 1.242 35 L HN 0.465 nan 8.230 nan 0.000 0.404 36 E N 4.612 124.855 120.200 0.072 0.000 2.145 36 E HA 0.187 4.537 4.350 -0.000 0.000 0.270 36 E C -2.078 174.617 176.600 0.158 0.000 0.906 36 E CA -0.537 55.918 56.400 0.091 0.000 0.761 36 E CB 1.362 31.100 29.700 0.062 0.000 1.116 36 E HN 0.716 nan 8.360 nan 0.000 0.408 37 Y N 6.770 127.072 120.300 0.003 0.000 2.345 37 Y HA 0.130 4.680 4.550 -0.000 0.000 0.331 37 Y C 0.289 176.193 175.900 0.006 0.000 0.959 37 Y CA -1.002 57.099 58.100 0.003 0.000 1.204 37 Y CB 0.551 39.007 38.460 -0.006 0.000 1.135 37 Y HN 0.669 nan 8.280 nan 0.000 0.477 38 N N 4.361 122.899 118.700 -0.270 0.000 2.837 38 N HA -0.252 4.488 4.740 -0.000 0.000 0.293 38 N C 0.525 175.917 175.510 -0.197 0.000 1.035 38 N CA 1.550 54.425 53.050 -0.292 0.000 0.831 38 N CB -1.095 37.106 38.487 -0.476 0.000 0.957 38 N HN 1.228 nan 8.380 nan 0.000 0.594 39 G N 0.834 109.583 108.800 -0.084 0.000 2.992 39 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.229 39 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.229 39 G C -0.397 174.501 174.900 -0.004 0.000 1.969 39 G CA 0.058 45.131 45.100 -0.044 0.000 1.603 39 G HN 0.764 nan 8.290 nan 0.000 0.573 40 K N 1.731 122.142 120.400 0.018 0.000 2.319 40 K HA 0.564 4.884 4.320 -0.000 0.000 0.265 40 K C -0.896 175.741 176.600 0.061 0.000 1.000 40 K CA 0.452 56.766 56.287 0.045 0.000 0.943 40 K CB 0.803 33.342 32.500 0.066 0.000 0.950 40 K HN 0.384 nan 8.250 nan 0.000 0.485 41 T N 0.927 115.509 114.554 0.048 0.000 2.879 41 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 41 T C -0.424 174.298 174.700 0.036 0.000 0.993 41 T CA -0.833 61.294 62.100 0.045 0.000 0.975 41 T CB 1.425 70.313 68.868 0.034 0.000 0.981 41 T HN 0.556 nan 8.240 nan 0.000 0.439 42 V N 1.030 120.964 119.914 0.033 0.000 3.158 42 V HA 0.761 4.881 4.120 -0.000 0.000 0.315 42 V C -0.319 175.784 176.094 0.015 0.000 1.148 42 V CA -1.253 61.060 62.300 0.022 0.000 1.042 42 V CB 2.061 33.895 31.823 0.017 0.000 1.101 42 V HN 0.705 nan 8.190 nan 0.000 0.448 43 N N 1.072 119.779 118.700 0.011 0.000 2.406 43 N HA 0.265 5.005 4.740 -0.000 0.000 0.251 43 N C 0.518 176.031 175.510 0.004 0.000 1.069 43 N CA -0.146 52.910 53.050 0.010 0.000 0.947 43 N CB 0.928 39.422 38.487 0.011 0.000 1.111 43 N HN 0.899 nan 8.380 nan 0.000 0.497 44 L N 2.234 123.459 121.223 0.003 0.000 2.549 44 L HA -0.077 4.263 4.340 -0.000 0.000 0.230 44 L C 0.976 177.846 176.870 0.000 0.000 1.162 44 L CA 0.985 55.821 54.840 -0.006 0.000 0.834 44 L CB 0.010 42.064 42.059 -0.009 0.000 0.947 44 L HN 0.477 nan 8.230 nan 0.000 0.452 48 M N 0.905 120.506 119.600 0.002 0.000 2.156 48 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 48 M C 2.143 178.446 176.300 0.005 0.000 1.067 48 M CA 2.361 57.664 55.300 0.005 0.000 1.131 48 M CB -0.441 32.163 32.600 0.006 0.000 1.368 48 M HN 0.350 nan 8.290 nan 0.000 0.416 49 G N 0.102 108.903 108.800 0.002 0.000 2.433 49 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 49 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 49 G C 1.446 176.340 174.900 -0.010 0.000 1.186 49 G CA 0.871 45.972 45.100 0.002 0.000 0.779 49 G HN 0.306 nan 8.290 nan 0.000 0.543 50 V N 1.066 120.966 119.914 -0.024 0.000 2.407 50 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 50 V C 2.791 178.846 176.094 -0.066 0.000 1.055 50 V CA 1.952 64.218 62.300 -0.057 0.000 1.049 50 V CB -0.391 31.392 31.823 -0.066 0.000 0.662 50 V HN 0.373 nan 8.190 nan 0.000 0.455 51 M N 0.403 119.992 119.600 -0.018 0.000 2.558 51 M HA -0.027 4.453 4.480 -0.000 0.000 0.255 51 M C 2.166 178.493 176.300 0.045 0.000 1.113 51 M CA 1.183 56.503 55.300 0.032 0.000 1.097 51 M CB -0.217 32.420 32.600 0.060 0.000 1.426 51 M HN 0.535 nan 8.290 nan 0.000 0.488 52 S N 0.150 115.861 115.700 0.018 0.000 2.470 52 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 52 S C 1.618 176.237 174.600 0.031 0.000 1.006 52 S CA 0.388 58.605 58.200 0.029 0.000 0.934 52 S CB -0.193 63.021 63.200 0.025 0.000 0.778 52 S HN 0.289 nan 8.310 nan 0.000 0.517 53 L N 1.918 123.138 121.223 -0.005 0.000 2.217 53 L HA 0.311 4.651 4.340 -0.000 0.000 0.211 53 L C 2.027 178.855 176.870 -0.070 0.000 1.107 53 L CA 1.106 55.935 54.840 -0.019 0.000 0.783 53 L CB -1.676 40.314 42.059 -0.115 0.000 0.919 53 L HN 0.602 nan 8.230 nan 0.000 0.442 54 G N 0.188 108.959 108.800 -0.047 0.000 2.273 54 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 54 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 54 G C 0.420 175.233 174.900 -0.145 0.000 1.047 54 G CA 0.155 45.299 45.100 0.072 0.000 0.869 54 G HN 0.358 nan 8.290 nan 0.000 0.502 55 I N 1.047 121.310 120.570 -0.511 0.000 2.849 55 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 55 I C 1.256 177.173 176.117 -0.333 0.000 1.156 55 I CA 0.629 61.516 61.300 -0.689 0.000 1.394 55 I CB -0.154 37.391 38.000 -0.759 0.000 1.462 55 I HN 0.416 nan 8.210 nan 0.000 0.587 56 A N 7.515 130.272 122.820 -0.106 0.000 2.252 56 A HA 0.359 4.679 4.320 -0.000 0.000 0.305 56 A C 0.410 178.002 177.584 0.012 0.000 1.097 56 A CA -0.702 51.339 52.037 0.007 0.000 0.849 56 A CB 0.657 19.703 19.000 0.076 0.000 1.142 56 A HN 0.687 nan 8.150 nan 0.000 0.499 57 K N -0.202 120.213 120.400 0.026 0.000 2.508 57 K HA 0.133 4.453 4.320 -0.000 0.000 0.273 57 K C 0.960 177.590 176.600 0.049 0.000 0.964 57 K CA 1.403 57.708 56.287 0.029 0.000 0.948 57 K CB -0.202 32.317 32.500 0.031 0.000 0.917 57 K HN 1.890 nan 8.250 nan 0.000 0.512 58 G N 0.575 109.406 108.800 0.051 0.000 2.246 58 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.273 58 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.273 58 G C -0.176 174.775 174.900 0.085 0.000 1.055 58 G CA 0.469 45.605 45.100 0.059 0.000 0.851 58 G HN 0.867 nan 8.290 nan 0.000 0.500 59 A N -0.904 121.982 122.820 0.110 0.000 2.435 59 A HA 0.925 5.245 4.320 -0.000 0.000 0.296 59 A C -0.225 177.459 177.584 0.167 0.000 1.147 59 A CA -0.640 51.508 52.037 0.185 0.000 0.775 59 A CB 1.325 20.531 19.000 0.343 0.000 1.340 59 A HN 0.386 nan 8.150 nan 0.000 0.427 60 E N 0.378 120.690 120.200 0.187 0.000 2.224 60 E HA 0.555 4.904 4.350 -0.000 0.000 0.265 60 E C -0.976 175.746 176.600 0.202 0.000 0.878 60 E CA -0.343 56.150 56.400 0.154 0.000 0.759 60 E CB 2.093 31.846 29.700 0.088 0.000 1.164 60 E HN 0.640 nan 8.360 nan 0.000 0.414 61 I N -1.546 119.143 120.570 0.199 0.000 3.067 61 I HA 0.666 4.836 4.170 -0.000 0.000 0.312 61 I C -0.554 175.674 176.117 0.186 0.000 1.073 61 I CA -0.862 60.553 61.300 0.192 0.000 1.016 61 I CB 2.476 40.552 38.000 0.127 0.000 1.227 61 I HN 0.174 nan 8.210 nan 0.000 0.456 62 T N 4.260 118.903 114.554 0.148 0.000 2.930 62 T HA 0.530 4.880 4.350 -0.000 0.000 0.313 62 T C -0.284 174.489 174.700 0.122 0.000 1.019 62 T CA -0.165 62.021 62.100 0.143 0.000 1.004 62 T CB 0.738 69.659 68.868 0.088 0.000 0.987 62 T HN 0.367 nan 8.240 nan 0.000 0.456 63 I N 4.047 124.719 120.570 0.170 0.000 2.301 63 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 63 I C 0.753 176.925 176.117 0.092 0.000 1.046 63 I CA -0.303 61.061 61.300 0.107 0.000 1.282 63 I CB 0.634 38.694 38.000 0.100 0.000 1.409 63 I HN 0.599 nan 8.210 nan 0.000 0.484 64 S N 5.248 120.979 115.700 0.052 0.000 2.578 64 S HA 0.922 5.392 4.470 -0.000 0.000 0.301 64 S C -0.530 174.081 174.600 0.018 0.000 1.091 64 S CA -0.753 57.468 58.200 0.035 0.000 1.032 64 S CB 2.489 65.707 63.200 0.029 0.000 1.064 64 S HN 0.693 nan 8.310 nan 0.000 0.508 65 A N 1.297 124.121 122.820 0.007 0.000 2.459 65 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 65 A C -0.426 177.156 177.584 -0.004 0.000 1.039 65 A CA -0.534 51.501 52.037 -0.004 0.000 0.698 65 A CB 1.391 20.372 19.000 -0.032 0.000 1.261 65 A HN 1.856 nan 8.150 nan 0.000 0.405 66 S N 1.291 116.993 115.700 0.003 0.000 2.540 66 S HA 0.958 5.428 4.470 -0.000 0.000 0.275 66 S C 0.019 174.626 174.600 0.010 0.000 1.123 66 S CA 0.358 58.561 58.200 0.005 0.000 0.907 66 S CB 1.394 64.599 63.200 0.007 0.000 1.081 66 S HN 2.817 nan 8.310 nan 0.000 0.476 67 G N 1.653 110.459 108.800 0.010 0.000 2.236 67 G HA2 0.491 4.451 3.960 -0.000 0.000 0.231 67 G HA3 0.491 4.451 3.960 -0.000 0.000 0.231 67 G C 0.536 175.446 174.900 0.017 0.000 1.334 67 G CA 0.003 45.113 45.100 0.016 0.000 1.137 67 G HN 1.630 nan 8.290 nan 0.000 0.482 68 A N 0.325 123.161 122.820 0.026 0.000 1.848 68 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 68 A C 1.724 179.326 177.584 0.030 0.000 1.225 68 A CA 2.692 54.746 52.037 0.029 0.000 0.637 68 A CB -1.203 17.820 19.000 0.038 0.000 0.867 68 A HN 1.590 nan 8.150 nan 0.000 0.463 69 D N 0.301 120.733 120.400 0.053 0.000 2.490 69 D HA 0.097 4.737 4.640 -0.000 0.000 0.255 69 D C 0.734 177.023 176.300 -0.019 0.000 1.248 69 D CA 0.669 54.699 54.000 0.050 0.000 0.887 69 D CB -0.636 40.259 40.800 0.159 0.000 0.978 69 D HN 0.741 nan 8.370 nan 0.000 0.491 70 E N -0.686 119.504 120.200 -0.017 0.000 2.463 70 E HA -0.218 4.132 4.350 -0.000 0.000 0.201 70 E C 1.286 177.843 176.600 -0.071 0.000 1.045 70 E CA 0.701 57.075 56.400 -0.043 0.000 0.872 70 E CB -0.139 29.552 29.700 -0.016 0.000 0.797 70 E HN 0.184 nan 8.360 nan 0.000 0.538 71 N N 0.762 119.420 118.700 -0.070 0.000 2.414 71 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 71 N C 0.775 176.215 175.510 -0.117 0.000 1.039 71 N CA 1.258 54.266 53.050 -0.070 0.000 0.889 71 N CB -0.092 38.373 38.487 -0.038 0.000 1.085 71 N HN 0.151 nan 8.380 nan 0.000 0.442 72 D N 1.152 121.476 120.400 -0.125 0.000 2.221 72 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 72 D C 1.736 177.766 176.300 -0.451 0.000 0.982 72 D CA 1.034 54.935 54.000 -0.166 0.000 0.857 72 D CB -0.049 40.725 40.800 -0.043 0.000 0.934 72 D HN 0.296 nan 8.370 nan 0.000 0.475 73 A N 0.695 123.144 122.820 -0.618 0.000 1.835 73 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 73 A C 2.039 179.374 177.584 -0.415 0.000 1.199 73 A CA 0.982 52.480 52.037 -0.898 0.000 0.615 73 A CB -1.015 17.675 19.000 -0.517 0.000 0.838 73 A HN 0.243 nan 8.150 nan 0.000 0.444 74 L N 0.458 121.554 121.223 -0.211 0.000 2.081 74 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 74 L C 1.869 178.711 176.870 -0.047 0.000 1.080 74 L CA 2.476 57.268 54.840 -0.080 0.000 0.754 74 L CB -0.834 41.203 42.059 -0.036 0.000 0.893 74 L HN 0.459 nan 8.230 nan 0.000 0.433 75 N N -0.402 118.247 118.700 -0.085 0.000 2.080 75 N HA -0.099 4.641 4.740 -0.000 0.000 0.189 75 N C 1.873 177.370 175.510 -0.021 0.000 1.036 75 N CA 1.608 54.636 53.050 -0.037 0.000 0.846 75 N CB -0.534 37.928 38.487 -0.042 0.000 1.015 75 N HN 0.466 nan 8.380 nan 0.000 0.423 76 A N 0.774 123.552 122.820 -0.069 0.000 1.908 76 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 76 A C 2.171 179.770 177.584 0.025 0.000 1.181 76 A CA 1.127 53.169 52.037 0.008 0.000 0.627 76 A CB -0.865 18.180 19.000 0.075 0.000 0.818 76 A HN 0.220 nan 8.150 nan 0.000 0.445 77 L N -0.878 120.338 121.223 -0.012 0.000 1.994 77 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 77 L C 2.610 179.483 176.870 0.005 0.000 1.071 77 L CA 1.800 56.632 54.840 -0.012 0.000 0.745 77 L CB -0.740 41.298 42.059 -0.036 0.000 0.892 77 L HN 0.448 nan 8.230 nan 0.000 0.431 78 E N 0.008 120.271 120.200 0.105 0.000 2.147 78 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 78 E C 2.062 178.751 176.600 0.148 0.000 1.005 78 E CA 1.658 58.211 56.400 0.254 0.000 0.810 78 E CB -0.087 29.763 29.700 0.250 0.000 0.736 78 E HN 0.571 nan 8.360 nan 0.000 0.460 79 E N -0.034 120.214 120.200 0.079 0.000 2.028 79 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 79 E C 2.259 178.881 176.600 0.037 0.000 0.988 79 E CA 1.399 57.833 56.400 0.057 0.000 0.799 79 E CB -0.200 29.527 29.700 0.046 0.000 0.755 79 E HN 0.133 nan 8.360 nan 0.000 0.447 80 T N 1.699 116.265 114.554 0.020 0.000 2.635 80 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 80 T C 1.882 176.565 174.700 -0.029 0.000 1.040 80 T CA 1.212 63.310 62.100 -0.003 0.000 1.156 80 T CB -0.160 68.703 68.868 -0.009 0.000 0.863 80 T HN 0.083 nan 8.240 nan 0.000 0.430 81 M N 1.419 120.978 119.600 -0.068 0.000 2.147 81 M HA -0.217 4.263 4.480 -0.000 0.000 0.253 81 M C 2.260 178.543 176.300 -0.028 0.000 1.075 81 M CA 2.015 57.238 55.300 -0.128 0.000 1.085 81 M CB -0.827 31.608 32.600 -0.275 0.000 1.305 81 M HN 0.431 nan 8.290 nan 0.000 0.409 82 K N -2.037 118.387 120.400 0.040 0.000 2.361 82 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 82 K C 2.002 178.619 176.600 0.028 0.000 1.039 82 K CA 1.241 57.559 56.287 0.051 0.000 1.001 82 K CB -0.216 32.332 32.500 0.080 0.000 0.795 82 K HN 0.070 nan 8.250 nan 0.000 0.495 83 S N 1.375 117.087 115.700 0.020 0.000 2.368 83 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 83 S C 1.688 176.291 174.600 0.005 0.000 1.029 83 S CA 1.253 59.461 58.200 0.014 0.000 0.988 83 S CB -0.145 63.064 63.200 0.014 0.000 0.838 83 S HN 0.433 nan 8.310 nan 0.000 0.462 84 E N 0.448 120.645 120.200 -0.005 0.000 2.502 84 E HA 0.237 4.587 4.350 -0.000 0.000 0.194 84 E C 0.864 177.458 176.600 -0.009 0.000 1.062 84 E CA 0.511 56.905 56.400 -0.010 0.000 0.867 84 E CB -0.328 29.358 29.700 -0.023 0.000 0.888 84 E HN 0.576 nan 8.360 nan 0.000 0.510 85 G N 0.406 109.205 108.800 -0.002 0.000 2.272 85 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 85 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 85 G C 0.452 175.349 174.900 -0.004 0.000 1.067 85 G CA 0.708 45.810 45.100 0.004 0.000 0.902 85 G HN 0.318 nan 8.290 nan 0.000 0.500 86 L N -0.532 120.681 121.223 -0.017 0.000 2.428 86 L HA 0.557 4.897 4.340 -0.000 0.000 0.190 86 L C 1.885 178.747 176.870 -0.014 0.000 1.255 86 L CA 0.975 55.792 54.840 -0.038 0.000 0.848 86 L CB -0.414 41.591 42.059 -0.091 0.000 1.088 86 L HN 0.402 nan 8.230 nan 0.000 0.500 87 G N -1.076 107.719 108.800 -0.009 0.000 2.568 87 G HA2 0.576 4.536 3.960 -0.000 0.000 0.313 87 G HA3 0.576 4.536 3.960 -0.000 0.000 0.313 87 G C -1.252 173.790 174.900 0.237 0.000 1.227 87 G CA -0.348 44.810 45.100 0.096 0.000 0.979 87 G HN 0.135 nan 8.290 nan 0.000 0.486 88 E N 0.000 120.359 120.200 0.265 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.515 56.400 0.192 0.000 0.976 88 E CB 0.000 29.751 29.700 0.085 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440