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 3kdq_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXYLAEALAQ RVEAQRRYSE LNQLLLDVAK VQEGDQPAEN PHEILTELEE DATA SEQUENCE LTTRINDLVR RINRTNSVTE FSEGXTLADA LSVRDALLKK RTLYSDLADQ DATA SEQUENCE LTSRQDRYSR SEIKYVATXD AREIRKKADL AAKEYRQLDV DIQRLNWQTE DATA SEQUENCE LQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.543 177.584 -0.068 0.000 1.274 0 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 0 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 L N 2.348 123.579 121.223 0.013 0.000 2.081 3 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 3 L C 1.971 178.703 176.870 -0.230 0.000 1.080 3 L CA 2.724 57.508 54.840 -0.095 0.000 0.754 3 L CB -0.671 41.340 42.059 -0.079 0.000 0.893 3 L HN 0.836 nan 8.230 nan 0.000 0.433 4 A N -0.636 121.916 122.820 -0.447 0.000 1.877 4 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 4 A C 2.140 179.364 177.584 -0.600 0.000 1.186 4 A CA 1.871 53.436 52.037 -0.786 0.000 0.620 4 A CB -0.681 17.126 19.000 -1.989 0.000 0.822 4 A HN 0.632 nan 8.150 nan 0.000 0.443 5 E N -0.203 119.691 120.200 -0.511 0.000 2.085 5 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 5 E C 2.298 178.816 176.600 -0.137 0.000 0.994 5 E CA 1.021 57.280 56.400 -0.235 0.000 0.801 5 E CB -0.337 29.301 29.700 -0.102 0.000 0.743 5 E HN 0.631 nan 8.360 nan 0.000 0.453 6 A N 1.069 123.811 122.820 -0.129 0.000 1.902 6 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 6 A C 2.096 179.632 177.584 -0.079 0.000 1.181 6 A CA 1.104 53.091 52.037 -0.083 0.000 0.623 6 A CB -0.396 18.562 19.000 -0.069 0.000 0.818 6 A HN 0.093 nan 8.150 nan 0.000 0.443 7 L N -0.454 120.703 121.223 -0.109 0.000 2.083 7 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 7 L C 2.959 179.796 176.870 -0.055 0.000 1.083 7 L CA 1.784 56.574 54.840 -0.083 0.000 0.752 7 L CB -1.282 40.715 42.059 -0.104 0.000 0.899 7 L HN 0.413 nan 8.230 nan 0.000 0.433 8 A N -1.304 121.480 122.820 -0.059 0.000 1.858 8 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 8 A C 2.247 179.827 177.584 -0.006 0.000 1.190 8 A CA 1.553 53.581 52.037 -0.015 0.000 0.617 8 A CB -0.540 18.465 19.000 0.008 0.000 0.827 8 A HN 0.479 nan 8.150 nan 0.000 0.443 9 Q N -1.011 118.780 119.800 -0.015 0.000 2.077 9 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 9 Q C 2.435 178.431 176.000 -0.007 0.000 0.989 9 Q CA 1.792 57.591 55.803 -0.007 0.000 0.853 9 Q CB -0.220 28.511 28.738 -0.012 0.000 0.907 9 Q HN 0.640 nan 8.270 nan 0.000 0.418 10 R N 0.061 120.550 120.500 -0.018 0.000 2.097 10 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 10 R C 2.239 178.532 176.300 -0.012 0.000 1.135 10 R CA 1.783 57.871 56.100 -0.020 0.000 0.934 10 R CB -0.502 29.780 30.300 -0.031 0.000 0.846 10 R HN 0.139 nan 8.270 nan 0.000 0.431 11 V N 1.219 121.128 119.914 -0.008 0.000 2.250 11 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 11 V C 2.357 178.459 176.094 0.014 0.000 1.060 11 V CA 2.419 64.721 62.300 0.002 0.000 1.030 11 V CB -0.623 31.205 31.823 0.008 0.000 0.643 11 V HN 0.473 nan 8.190 nan 0.000 0.445 12 E N 0.296 120.507 120.200 0.017 0.000 2.038 12 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 12 E C 2.141 178.761 176.600 0.033 0.000 1.000 12 E CA 1.937 58.352 56.400 0.026 0.000 0.803 12 E CB -0.631 29.084 29.700 0.025 0.000 0.750 12 E HN 0.527 nan 8.360 nan 0.000 0.448 13 A N 0.690 123.527 122.820 0.029 0.000 1.873 13 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 13 A C 2.152 179.777 177.584 0.069 0.000 1.193 13 A CA 2.145 54.209 52.037 0.045 0.000 0.629 13 A CB -0.847 18.171 19.000 0.029 0.000 0.826 13 A HN 0.455 nan 8.150 nan 0.000 0.447 14 Q N -1.050 118.769 119.800 0.031 0.000 2.291 14 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 14 Q C 2.222 178.275 176.000 0.088 0.000 0.976 14 Q CA 1.314 57.132 55.803 0.024 0.000 0.875 14 Q CB -0.228 28.488 28.738 -0.036 0.000 0.927 14 Q HN 0.718 nan 8.270 nan 0.000 0.450 15 R N 1.138 121.679 120.500 0.069 0.000 2.062 15 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 15 R C 2.264 178.611 176.300 0.079 0.000 1.125 15 R CA 0.681 56.821 56.100 0.066 0.000 0.966 15 R CB 0.128 30.454 30.300 0.043 0.000 0.861 15 R HN 0.127 nan 8.270 nan 0.000 0.433 16 R N -0.609 119.938 120.500 0.077 0.000 2.083 16 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 16 R C 2.264 178.616 176.300 0.087 0.000 1.137 16 R CA 2.054 58.194 56.100 0.066 0.000 0.951 16 R CB -0.740 29.595 30.300 0.058 0.000 0.851 16 R HN 0.326 nan 8.270 nan 0.000 0.434 17 Y N 1.225 121.525 120.300 -0.000 0.000 2.053 17 Y HA -0.345 4.205 4.550 -0.000 0.000 0.277 17 Y C 2.840 178.738 175.900 -0.003 0.000 1.159 17 Y CA 2.188 60.286 58.100 -0.002 0.000 1.125 17 Y CB -0.533 37.925 38.460 -0.002 0.000 0.969 17 Y HN 0.032 nan 8.280 nan 0.000 0.492 18 S N -0.346 115.530 115.700 0.294 0.000 2.387 18 S HA -0.269 4.201 4.470 -0.000 0.000 0.230 18 S C 1.847 176.467 174.600 0.032 0.000 1.035 18 S CA 1.957 60.258 58.200 0.168 0.000 1.014 18 S CB -0.467 62.815 63.200 0.137 0.000 0.836 18 S HN 0.710 nan 8.310 nan 0.000 0.466 19 E N -0.208 120.005 120.200 0.020 0.000 2.051 19 E HA -0.043 4.307 4.350 -0.000 0.000 0.189 19 E C 2.094 178.667 176.600 -0.046 0.000 0.979 19 E CA 1.042 57.438 56.400 -0.007 0.000 0.803 19 E CB -0.195 29.509 29.700 0.006 0.000 0.761 19 E HN 0.335 nan 8.360 nan 0.000 0.451 20 L N 1.856 123.036 121.223 -0.072 0.000 2.012 20 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 20 L C 2.134 178.907 176.870 -0.163 0.000 1.073 20 L CA 1.489 56.262 54.840 -0.112 0.000 0.748 20 L CB -0.977 41.003 42.059 -0.131 0.000 0.891 20 L HN 0.146 nan 8.230 nan 0.000 0.431 21 N N -0.752 117.798 118.700 -0.249 0.000 2.094 21 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 21 N C 1.921 177.359 175.510 -0.121 0.000 1.023 21 N CA 1.285 54.187 53.050 -0.247 0.000 0.857 21 N CB -0.067 38.255 38.487 -0.275 0.000 1.013 21 N HN 0.256 nan 8.380 nan 0.000 0.426 22 Q N 0.433 120.185 119.800 -0.079 0.000 1.993 22 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 22 Q C 2.081 178.052 176.000 -0.050 0.000 0.984 22 Q CA 0.975 56.750 55.803 -0.046 0.000 0.837 22 Q CB -1.062 27.660 28.738 -0.026 0.000 0.902 22 Q HN 0.420 nan 8.270 nan 0.000 0.423 23 L N 0.218 121.409 121.223 -0.053 0.000 1.978 23 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 23 L C 2.249 179.085 176.870 -0.057 0.000 1.075 23 L CA 1.866 56.677 54.840 -0.048 0.000 0.767 23 L CB -1.255 40.775 42.059 -0.048 0.000 0.890 23 L HN 0.398 nan 8.230 nan 0.000 0.434 24 L N -0.792 120.386 121.223 -0.076 0.000 1.991 24 L HA -0.304 4.036 4.340 -0.000 0.000 0.221 24 L C 2.441 179.268 176.870 -0.071 0.000 1.079 24 L CA 2.288 57.077 54.840 -0.084 0.000 0.778 24 L CB -0.757 41.239 42.059 -0.106 0.000 0.893 24 L HN 0.356 nan 8.230 nan 0.000 0.437 25 L N -1.018 120.167 121.223 -0.063 0.000 2.046 25 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 25 L C 2.269 179.115 176.870 -0.039 0.000 1.077 25 L CA 1.412 56.223 54.840 -0.048 0.000 0.747 25 L CB -0.849 41.187 42.059 -0.039 0.000 0.896 25 L HN 0.320 nan 8.230 nan 0.000 0.432 26 D N -0.441 119.937 120.400 -0.036 0.000 2.097 26 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 26 D C 2.134 178.416 176.300 -0.030 0.000 0.989 26 D CA 1.144 55.127 54.000 -0.028 0.000 0.827 26 D CB -0.196 40.589 40.800 -0.024 0.000 0.966 26 D HN 0.081 nan 8.370 nan 0.000 0.456 27 V N 0.819 120.711 119.914 -0.037 0.000 3.510 27 V HA 0.005 4.125 4.120 -0.000 0.000 0.270 27 V C 1.968 178.033 176.094 -0.049 0.000 1.201 27 V CA 0.888 63.165 62.300 -0.039 0.000 1.166 27 V CB -0.352 31.444 31.823 -0.044 0.000 0.825 27 V HN 0.140 nan 8.190 nan 0.000 0.484 28 A N -0.568 122.221 122.820 -0.051 0.000 2.168 28 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 28 A C 1.112 178.672 177.584 -0.040 0.000 1.152 28 A CA 0.828 52.830 52.037 -0.058 0.000 0.716 28 A CB -0.003 18.964 19.000 -0.055 0.000 0.794 28 A HN 0.481 nan 8.150 nan 0.000 0.465 29 K N -0.723 119.659 120.400 -0.029 0.000 2.427 29 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 29 K C -1.804 174.787 176.600 -0.015 0.000 0.931 29 K CA -0.413 55.863 56.287 -0.019 0.000 0.793 29 K CB 2.588 35.078 32.500 -0.015 0.000 1.211 29 K HN -0.023 nan 8.250 nan 0.000 0.426 30 V N 2.115 122.024 119.914 -0.010 0.000 2.962 30 V HA 0.193 4.313 4.120 -0.000 0.000 0.313 30 V C -0.863 175.229 176.094 -0.004 0.000 1.099 30 V CA -0.828 61.468 62.300 -0.007 0.000 0.971 30 V CB 2.229 34.049 31.823 -0.004 0.000 1.028 30 V HN 0.749 nan 8.190 nan 0.000 0.430 31 Q N 3.458 123.256 119.800 -0.003 0.000 2.362 31 Q HA -0.036 4.304 4.340 -0.000 0.000 0.305 31 Q C 1.215 177.215 176.000 0.000 0.000 1.120 31 Q CA 0.693 56.495 55.803 -0.002 0.000 1.011 31 Q CB 0.320 29.057 28.738 -0.001 0.000 1.048 31 Q HN 0.716 nan 8.270 nan 0.000 0.386 32 E N 2.660 122.860 120.200 0.000 0.000 2.654 32 E HA -0.371 3.979 4.350 -0.000 0.000 0.247 32 E C 1.553 178.155 176.600 0.002 0.000 0.985 32 E CA 2.226 58.627 56.400 0.001 0.000 1.260 32 E CB -0.603 29.098 29.700 0.001 0.000 1.214 32 E HN 0.962 nan 8.360 nan 0.000 0.499 33 G N 1.480 110.281 108.800 0.002 0.000 2.529 33 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 33 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 33 G C 0.810 175.712 174.900 0.003 0.000 1.177 33 G CA 1.983 47.084 45.100 0.002 0.000 0.773 33 G HN 0.540 nan 8.290 nan 0.000 0.573 34 D N -1.687 118.715 120.400 0.003 0.000 2.577 34 D HA 0.435 5.075 4.640 -0.000 0.000 0.248 34 D C 0.293 176.597 176.300 0.006 0.000 1.181 34 D CA -0.669 53.334 54.000 0.004 0.000 1.083 34 D CB 0.163 40.965 40.800 0.003 0.000 1.198 34 D HN 0.161 nan 8.370 nan 0.000 0.626 35 Q N -1.171 118.632 119.800 0.007 0.000 2.333 35 Q HA 0.536 4.876 4.340 -0.000 0.000 0.266 35 Q C -2.300 173.703 176.000 0.006 0.000 1.053 35 Q CA -1.674 54.135 55.803 0.010 0.000 0.890 35 Q CB 1.290 30.035 28.738 0.012 0.000 1.337 35 Q HN 0.370 nan 8.270 nan 0.000 0.474 36 P HA 0.255 nan 4.420 nan 0.000 0.294 36 P C -0.195 177.104 177.300 -0.001 0.000 1.294 36 P CA -0.162 62.938 63.100 -0.000 0.000 0.827 36 P CB 1.056 32.753 31.700 -0.004 0.000 0.992 37 A N 2.819 125.636 122.820 -0.005 0.000 1.944 37 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 37 A C 0.914 178.495 177.584 -0.004 0.000 1.237 37 A CA 1.760 53.794 52.037 -0.005 0.000 0.668 37 A CB -0.679 18.316 19.000 -0.008 0.000 0.830 37 A HN 0.632 nan 8.150 nan 0.000 0.471 38 E N -1.647 118.548 120.200 -0.007 0.000 2.393 38 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 38 E C -0.998 175.601 176.600 -0.002 0.000 0.941 38 E CA -0.931 55.466 56.400 -0.005 0.000 0.801 38 E CB 0.555 30.247 29.700 -0.012 0.000 1.313 38 E HN 0.362 nan 8.360 nan 0.000 0.435 39 N N 1.886 120.590 118.700 0.008 0.000 2.439 39 N HA 0.136 4.876 4.740 -0.000 0.000 0.249 39 N C -2.034 173.478 175.510 0.002 0.000 1.003 39 N CA -1.718 51.348 53.050 0.026 0.000 0.942 39 N CB 1.231 39.754 38.487 0.059 0.000 1.115 39 N HN 0.004 nan 8.380 nan 0.000 0.505 40 P HA -0.233 nan 4.420 nan 0.000 0.214 40 P C 1.036 178.237 177.300 -0.164 0.000 1.164 40 P CA 1.719 64.720 63.100 -0.166 0.000 0.942 40 P CB -0.071 31.437 31.700 -0.320 0.000 0.791 41 H N -0.750 118.311 119.070 -0.015 0.000 2.426 41 H HA -0.135 4.421 4.556 0.000 0.000 0.298 41 H C 1.959 177.278 175.328 -0.013 0.000 1.107 41 H CA 1.341 57.381 56.048 -0.013 0.000 1.298 41 H CB -0.415 29.342 29.762 -0.009 0.000 1.377 41 H HN 0.394 nan 8.280 nan 0.000 0.519 42 E N 0.531 120.786 120.200 0.092 0.000 2.028 42 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 42 E C 2.452 179.058 176.600 0.011 0.000 0.984 42 E CA 0.360 56.788 56.400 0.045 0.000 0.800 42 E CB 0.067 29.788 29.700 0.035 0.000 0.758 42 E HN 0.313 nan 8.360 nan 0.000 0.448 43 I N 1.437 122.000 120.570 -0.012 0.000 2.194 43 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 43 I C 2.522 178.609 176.117 -0.050 0.000 1.093 43 I CA 0.912 62.190 61.300 -0.037 0.000 1.355 43 I CB -0.150 37.817 38.000 -0.054 0.000 1.046 43 I HN 0.212 nan 8.210 nan 0.000 0.413 44 L N 0.504 121.697 121.223 -0.050 0.000 2.017 44 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 44 L C 2.830 179.688 176.870 -0.020 0.000 1.073 44 L CA 2.396 57.206 54.840 -0.049 0.000 0.745 44 L CB -0.570 41.462 42.059 -0.046 0.000 0.894 44 L HN 0.462 nan 8.230 nan 0.000 0.432 45 T N -4.148 110.408 114.554 0.003 0.000 2.821 45 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 45 T C 1.632 176.336 174.700 0.007 0.000 1.046 45 T CA 1.080 63.188 62.100 0.013 0.000 1.139 45 T CB -0.362 68.520 68.868 0.024 0.000 0.871 45 T HN 0.351 nan 8.240 nan 0.000 0.454 46 E N 0.362 120.561 120.200 -0.001 0.000 2.130 46 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 46 E C 1.990 178.590 176.600 0.001 0.000 0.998 46 E CA 1.114 57.513 56.400 -0.001 0.000 0.806 46 E CB -0.205 29.488 29.700 -0.011 0.000 0.738 46 E HN 0.400 nan 8.360 nan 0.000 0.459 47 L N 0.934 122.143 121.223 -0.023 0.000 2.068 47 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 47 L C 1.879 178.777 176.870 0.046 0.000 1.076 47 L CA 1.544 56.362 54.840 -0.036 0.000 0.753 47 L CB -0.035 41.938 42.059 -0.143 0.000 0.910 47 L HN 0.009 nan 8.230 nan 0.000 0.439 48 E N -0.695 119.525 120.200 0.033 0.000 2.265 48 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 48 E C 1.917 178.552 176.600 0.057 0.000 0.996 48 E CA 1.202 57.636 56.400 0.056 0.000 0.832 48 E CB -0.030 29.692 29.700 0.036 0.000 0.756 48 E HN 0.586 nan 8.360 nan 0.000 0.491 49 E N 0.472 120.700 120.200 0.046 0.000 2.086 49 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 49 E C 2.126 178.756 176.600 0.051 0.000 0.975 49 E CA 0.261 56.684 56.400 0.040 0.000 0.813 49 E CB 0.084 29.800 29.700 0.028 0.000 0.768 49 E HN 0.204 nan 8.360 nan 0.000 0.457 50 L N 0.957 122.223 121.223 0.072 0.000 2.012 50 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 50 L C 2.507 179.435 176.870 0.096 0.000 1.073 50 L CA 1.479 56.376 54.840 0.095 0.000 0.748 50 L CB -0.750 41.402 42.059 0.155 0.000 0.891 50 L HN 0.261 nan 8.230 nan 0.000 0.431 51 T N -1.002 113.633 114.554 0.136 0.000 2.607 51 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 51 T C 1.776 176.496 174.700 0.033 0.000 1.049 51 T CA 2.299 64.451 62.100 0.088 0.000 1.162 51 T CB -0.709 68.238 68.868 0.131 0.000 0.863 51 T HN 0.562 nan 8.240 nan 0.000 0.424 52 T N 0.593 115.168 114.554 0.036 0.000 2.929 52 T HA -0.044 4.306 4.350 -0.000 0.000 0.271 52 T C 1.916 176.623 174.700 0.011 0.000 1.085 52 T CA 0.724 62.835 62.100 0.019 0.000 1.125 52 T CB -0.149 68.730 68.868 0.019 0.000 0.874 52 T HN 0.183 nan 8.240 nan 0.000 0.494 53 R N 0.888 121.398 120.500 0.017 0.000 2.062 53 R HA 0.159 4.499 4.340 -0.000 0.000 0.226 53 R C 2.456 178.756 176.300 0.000 0.000 1.125 53 R CA 0.900 57.007 56.100 0.011 0.000 0.966 53 R CB -0.470 29.841 30.300 0.018 0.000 0.861 53 R HN 0.459 nan 8.270 nan 0.000 0.433 54 I N 1.483 122.052 120.570 -0.002 0.000 2.118 54 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 54 I C 1.716 177.815 176.117 -0.030 0.000 1.070 54 I CA 1.893 63.179 61.300 -0.023 0.000 1.327 54 I CB -0.578 37.393 38.000 -0.049 0.000 1.034 54 I HN 0.338 nan 8.210 nan 0.000 0.405 55 N N 0.338 119.021 118.700 -0.029 0.000 2.348 55 N HA -0.227 4.513 4.740 -0.000 0.000 0.185 55 N C 1.401 176.898 175.510 -0.021 0.000 1.019 55 N CA 1.035 54.068 53.050 -0.029 0.000 0.880 55 N CB -0.104 38.369 38.487 -0.023 0.000 0.965 55 N HN 0.363 nan 8.380 nan 0.000 0.437 56 D N 1.192 121.583 120.400 -0.015 0.000 2.085 56 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 56 D C 1.942 178.232 176.300 -0.016 0.000 0.981 56 D CA 0.821 54.814 54.000 -0.013 0.000 0.834 56 D CB -0.153 40.642 40.800 -0.008 0.000 0.992 56 D HN 0.092 nan 8.370 nan 0.000 0.457 57 L N -0.162 121.050 121.223 -0.019 0.000 2.081 57 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 57 L C 2.640 179.494 176.870 -0.027 0.000 1.080 57 L CA 0.703 55.530 54.840 -0.023 0.000 0.754 57 L CB -0.443 41.600 42.059 -0.025 0.000 0.893 57 L HN 0.019 nan 8.230 nan 0.000 0.433 58 V N -0.393 119.503 119.914 -0.029 0.000 2.237 58 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 58 V C 2.662 178.741 176.094 -0.026 0.000 1.046 58 V CA 1.752 64.033 62.300 -0.031 0.000 1.007 58 V CB -0.589 31.212 31.823 -0.036 0.000 0.638 58 V HN 0.411 nan 8.190 nan 0.000 0.445 59 R N -0.255 120.231 120.500 -0.022 0.000 2.091 59 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 59 R C 2.482 178.772 176.300 -0.016 0.000 1.136 59 R CA 1.384 57.473 56.100 -0.018 0.000 0.959 59 R CB -0.439 29.852 30.300 -0.014 0.000 0.856 59 R HN 0.512 nan 8.270 nan 0.000 0.437 60 R N 0.529 121.019 120.500 -0.016 0.000 2.061 60 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 60 R C 2.470 178.760 176.300 -0.017 0.000 1.140 60 R CA 1.161 57.253 56.100 -0.014 0.000 0.940 60 R CB -0.597 29.694 30.300 -0.014 0.000 0.839 60 R HN 0.213 nan 8.270 nan 0.000 0.429 61 I N 1.729 122.285 120.570 -0.023 0.000 2.113 61 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 61 I C 1.981 178.083 176.117 -0.024 0.000 1.064 61 I CA 1.403 62.686 61.300 -0.028 0.000 1.320 61 I CB -0.536 37.443 38.000 -0.036 0.000 1.028 61 I HN 0.176 nan 8.210 nan 0.000 0.406 62 N N 0.853 119.539 118.700 -0.023 0.000 2.036 62 N HA -0.237 4.503 4.740 -0.000 0.000 0.199 62 N C 1.921 177.423 175.510 -0.015 0.000 1.036 62 N CA 1.655 54.693 53.050 -0.020 0.000 0.870 62 N CB -0.444 38.031 38.487 -0.019 0.000 1.055 62 N HN 0.283 nan 8.380 nan 0.000 0.436 63 R N -0.440 120.053 120.500 -0.012 0.000 2.096 63 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 63 R C 2.303 178.601 176.300 -0.004 0.000 1.127 63 R CA 1.701 57.797 56.100 -0.007 0.000 0.968 63 R CB -0.507 29.789 30.300 -0.005 0.000 0.861 63 R HN 0.456 nan 8.270 nan 0.000 0.440 64 T N -0.421 114.129 114.554 -0.006 0.000 2.857 64 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 64 T C 1.606 176.305 174.700 -0.001 0.000 1.048 64 T CA 1.195 63.294 62.100 -0.001 0.000 1.139 64 T CB -0.137 68.731 68.868 -0.001 0.000 0.874 64 T HN 0.099 nan 8.240 nan 0.000 0.455 65 N N 1.975 120.670 118.700 -0.008 0.000 2.149 65 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 65 N C 1.922 177.430 175.510 -0.003 0.000 1.019 65 N CA 1.746 54.790 53.050 -0.009 0.000 0.857 65 N CB -0.510 37.964 38.487 -0.022 0.000 0.997 65 N HN 0.715 nan 8.380 nan 0.000 0.426 66 S N -1.127 114.571 115.700 -0.004 0.000 2.634 66 S HA 0.214 4.684 4.470 -0.000 0.000 0.221 66 S C 1.149 175.752 174.600 0.006 0.000 0.952 66 S CA -0.187 58.012 58.200 -0.002 0.000 0.930 66 S CB 0.293 63.490 63.200 -0.006 0.000 0.780 66 S HN -0.004 nan 8.310 nan 0.000 0.498 67 V N 0.012 119.932 119.914 0.010 0.000 3.332 67 V HA 0.200 4.320 4.120 -0.000 0.000 0.263 67 V C 0.517 176.623 176.094 0.020 0.000 1.562 67 V CA 0.375 62.683 62.300 0.013 0.000 1.040 67 V CB 0.429 32.258 31.823 0.009 0.000 0.857 67 V HN 0.434 nan 8.190 nan 0.000 0.428 68 T N 3.129 117.697 114.554 0.024 0.000 2.814 68 T HA 0.260 4.610 4.350 -0.000 0.000 0.297 68 T C 0.019 174.753 174.700 0.055 0.000 0.956 68 T CA -0.056 62.064 62.100 0.034 0.000 1.123 68 T CB 0.534 69.422 68.868 0.034 0.000 0.902 68 T HN 0.671 nan 8.240 nan 0.000 0.528 69 E N 3.130 123.360 120.200 0.050 0.000 2.194 69 E HA 0.260 4.610 4.350 -0.000 0.000 0.284 69 E C 0.181 176.837 176.600 0.094 0.000 1.035 69 E CA -0.643 55.798 56.400 0.068 0.000 0.836 69 E CB 0.568 30.291 29.700 0.037 0.000 1.070 69 E HN 0.592 nan 8.360 nan 0.000 0.401 70 F N 3.565 123.508 119.950 -0.012 0.000 2.317 70 F HA 0.094 4.621 4.527 -0.000 0.000 0.293 70 F C 0.477 176.270 175.800 -0.011 0.000 1.085 70 F CA 1.020 59.012 58.000 -0.014 0.000 1.390 70 F CB 0.581 39.572 39.000 -0.015 0.000 1.077 70 F HN 0.663 nan 8.300 nan 0.000 0.517 71 S N -0.874 114.875 115.700 0.082 0.000 2.683 71 S HA 0.236 4.706 4.470 -0.000 0.000 0.269 71 S C -0.952 173.677 174.600 0.047 0.000 1.165 71 S CA -0.977 57.213 58.200 -0.017 0.000 0.840 71 S CB 0.583 63.780 63.200 -0.005 0.000 1.169 71 S HN -0.026 nan 8.310 nan 0.000 0.490 72 E N 1.392 121.605 120.200 0.021 0.000 2.918 72 E HA 0.412 4.762 4.350 -0.000 0.000 0.232 72 E C 0.966 177.593 176.600 0.045 0.000 1.073 72 E CA 2.333 58.748 56.400 0.026 0.000 0.949 72 E CB -0.987 28.722 29.700 0.016 0.000 0.937 72 E HN 1.603 nan 8.360 nan 0.000 0.536 76 L N 1.073 122.331 121.223 0.059 0.000 2.275 76 L HA 0.144 4.484 4.340 -0.000 0.000 0.215 76 L C 2.841 179.666 176.870 -0.076 0.000 1.119 76 L CA 1.863 56.707 54.840 0.007 0.000 0.790 76 L CB -0.792 41.296 42.059 0.049 0.000 0.919 76 L HN 0.973 nan 8.230 nan 0.000 0.443 77 A N -0.626 122.167 122.820 -0.045 0.000 1.969 77 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 77 A C 1.836 179.376 177.584 -0.073 0.000 1.169 77 A CA 1.607 53.613 52.037 -0.052 0.000 0.635 77 A CB -0.336 18.646 19.000 -0.030 0.000 0.810 77 A HN 0.393 nan 8.150 nan 0.000 0.445 78 D N 0.127 120.483 120.400 -0.073 0.000 2.117 78 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 78 D C 2.213 178.424 176.300 -0.149 0.000 0.982 78 D CA 1.453 55.405 54.000 -0.080 0.000 0.828 78 D CB -0.296 40.477 40.800 -0.046 0.000 0.967 78 D HN 0.415 nan 8.370 nan 0.000 0.464 79 A N 0.754 123.411 122.820 -0.272 0.000 1.929 79 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 79 A C 2.392 179.779 177.584 -0.328 0.000 1.176 79 A CA 0.520 52.267 52.037 -0.484 0.000 0.628 79 A CB -0.645 17.648 19.000 -1.180 0.000 0.816 79 A HN 0.159 nan 8.150 nan 0.000 0.444 80 L N 0.483 121.567 121.223 -0.232 0.000 2.042 80 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 80 L C 3.064 179.880 176.870 -0.090 0.000 1.076 80 L CA 1.899 56.655 54.840 -0.139 0.000 0.749 80 L CB -0.490 41.512 42.059 -0.094 0.000 0.893 80 L HN 0.645 nan 8.230 nan 0.000 0.432 81 S N -1.274 114.377 115.700 -0.081 0.000 2.395 81 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 81 S C 1.908 176.485 174.600 -0.039 0.000 1.027 81 S CA 0.758 58.930 58.200 -0.048 0.000 0.965 81 S CB -0.603 62.572 63.200 -0.041 0.000 0.812 81 S HN 0.149 nan 8.310 nan 0.000 0.482 82 V N 2.722 122.599 119.914 -0.062 0.000 2.332 82 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 82 V C 2.940 179.028 176.094 -0.009 0.000 1.055 82 V CA 2.306 64.580 62.300 -0.042 0.000 1.038 82 V CB -0.918 30.862 31.823 -0.071 0.000 0.651 82 V HN 0.558 nan 8.190 nan 0.000 0.450 83 R N -0.037 120.444 120.500 -0.031 0.000 2.105 83 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 83 R C 1.999 178.389 176.300 0.151 0.000 1.135 83 R CA 2.085 58.214 56.100 0.047 0.000 0.967 83 R CB -0.339 29.939 30.300 -0.038 0.000 0.861 83 R HN 0.537 nan 8.270 nan 0.000 0.442 84 D N 0.404 120.847 120.400 0.071 0.000 2.097 84 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 84 D C 1.791 178.114 176.300 0.038 0.000 0.989 84 D CA 1.605 55.641 54.000 0.060 0.000 0.827 84 D CB -0.418 40.393 40.800 0.018 0.000 0.966 84 D HN 0.377 nan 8.370 nan 0.000 0.456 85 A N 0.533 123.368 122.820 0.025 0.000 1.940 85 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 85 A C 2.154 179.753 177.584 0.026 0.000 1.176 85 A CA 1.074 53.119 52.037 0.013 0.000 0.631 85 A CB -0.656 18.349 19.000 0.008 0.000 0.814 85 A HN 0.149 nan 8.150 nan 0.000 0.446 86 L N -1.249 120.017 121.223 0.072 0.000 2.093 86 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 86 L C 2.335 179.225 176.870 0.033 0.000 1.085 86 L CA 1.348 56.248 54.840 0.100 0.000 0.755 86 L CB -0.757 41.417 42.059 0.193 0.000 0.904 86 L HN 0.433 nan 8.230 nan 0.000 0.435 87 L N -0.447 120.763 121.223 -0.023 0.000 2.005 87 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 87 L C 2.538 179.324 176.870 -0.141 0.000 1.072 87 L CA 1.784 56.480 54.840 -0.240 0.000 0.744 87 L CB -0.669 41.216 42.059 -0.290 0.000 0.895 87 L HN 0.170 nan 8.230 nan 0.000 0.433 88 K N -0.530 119.820 120.400 -0.084 0.000 2.077 88 K HA -0.313 4.007 4.320 -0.000 0.000 0.213 88 K C 2.315 178.856 176.600 -0.098 0.000 1.051 88 K CA 2.269 58.508 56.287 -0.079 0.000 0.929 88 K CB -0.183 32.282 32.500 -0.057 0.000 0.715 88 K HN 0.286 nan 8.250 nan 0.000 0.451 89 K N 0.619 120.973 120.400 -0.075 0.000 2.026 89 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 89 K C 2.261 178.827 176.600 -0.056 0.000 1.048 89 K CA 1.530 57.764 56.287 -0.088 0.000 0.929 89 K CB -0.128 32.382 32.500 0.015 0.000 0.713 89 K HN 0.059 nan 8.250 nan 0.000 0.439 90 R N 0.083 120.579 120.500 -0.007 0.000 2.081 90 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 90 R C 1.944 178.234 176.300 -0.017 0.000 1.131 90 R CA 2.104 58.219 56.100 0.026 0.000 0.960 90 R CB -0.500 29.773 30.300 -0.046 0.000 0.856 90 R HN 0.163 nan 8.270 nan 0.000 0.436 91 T N 1.927 116.434 114.554 -0.078 0.000 2.684 91 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 91 T C 1.714 176.369 174.700 -0.076 0.000 1.036 91 T CA 1.501 63.556 62.100 -0.075 0.000 1.148 91 T CB -0.314 68.501 68.868 -0.089 0.000 0.863 91 T HN 0.239 nan 8.240 nan 0.000 0.436 92 L N 0.271 121.410 121.223 -0.141 0.000 1.971 92 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 92 L C 2.129 178.894 176.870 -0.176 0.000 1.072 92 L CA 1.953 56.662 54.840 -0.218 0.000 0.758 92 L CB -0.924 40.898 42.059 -0.396 0.000 0.889 92 L HN 0.277 nan 8.230 nan 0.000 0.433 93 Y N -0.413 119.875 120.300 -0.019 0.000 2.242 93 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 93 Y C 2.848 178.739 175.900 -0.015 0.000 1.137 93 Y CA 1.372 59.464 58.100 -0.014 0.000 1.181 93 Y CB -1.090 37.364 38.460 -0.011 0.000 0.989 93 Y HN 0.225 nan 8.280 nan 0.000 0.527 94 S N -0.062 115.707 115.700 0.115 0.000 2.368 94 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 94 S C 1.572 176.191 174.600 0.031 0.000 1.030 94 S CA 1.587 59.821 58.200 0.057 0.000 0.999 94 S CB -0.359 62.855 63.200 0.024 0.000 0.844 94 S HN 0.462 nan 8.310 nan 0.000 0.459 95 D N 1.098 121.505 120.400 0.010 0.000 2.097 95 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 95 D C 1.903 178.209 176.300 0.011 0.000 0.989 95 D CA 0.562 54.562 54.000 -0.001 0.000 0.827 95 D CB -0.548 40.239 40.800 -0.022 0.000 0.966 95 D HN 0.185 nan 8.370 nan 0.000 0.456 96 L N 0.968 122.204 121.223 0.022 0.000 2.012 96 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 96 L C 2.077 178.974 176.870 0.047 0.000 1.073 96 L CA 1.858 56.721 54.840 0.038 0.000 0.748 96 L CB -1.003 41.098 42.059 0.069 0.000 0.891 96 L HN -0.007 nan 8.230 nan 0.000 0.431 97 A N 0.111 122.966 122.820 0.058 0.000 1.845 97 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 97 A C 1.842 179.441 177.584 0.024 0.000 1.195 97 A CA 1.744 53.807 52.037 0.043 0.000 0.616 97 A CB -1.154 17.873 19.000 0.044 0.000 0.832 97 A HN 0.672 nan 8.150 nan 0.000 0.443 98 D N -0.795 119.616 120.400 0.017 0.000 2.371 98 D HA -0.115 4.525 4.640 -0.000 0.000 0.221 98 D C 1.586 177.886 176.300 0.000 0.000 0.986 98 D CA 1.187 55.190 54.000 0.005 0.000 0.899 98 D CB -0.370 40.431 40.800 0.001 0.000 0.902 98 D HN 0.537 nan 8.370 nan 0.000 0.530 99 Q N 0.042 119.846 119.800 0.007 0.000 2.331 99 Q HA 0.137 4.477 4.340 -0.000 0.000 0.203 99 Q C 1.620 177.627 176.000 0.011 0.000 0.944 99 Q CA 0.694 56.501 55.803 0.006 0.000 0.892 99 Q CB -0.176 28.568 28.738 0.010 0.000 0.983 99 Q HN 0.372 nan 8.270 nan 0.000 0.482 100 L N -0.305 120.927 121.223 0.016 0.000 2.446 100 L HA 0.110 4.450 4.340 -0.000 0.000 0.219 100 L C 1.829 178.706 176.870 0.010 0.000 1.116 100 L CA 1.306 56.158 54.840 0.021 0.000 0.844 100 L CB 0.052 42.126 42.059 0.026 0.000 0.970 100 L HN 0.418 nan 8.230 nan 0.000 0.457 101 T N -6.957 107.597 114.554 -0.000 0.000 3.125 101 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 101 T C 1.600 176.284 174.700 -0.027 0.000 0.981 101 T CA 0.382 62.476 62.100 -0.010 0.000 1.069 101 T CB 0.136 69.001 68.868 -0.005 0.000 1.091 101 T HN -0.025 nan 8.240 nan 0.000 0.460 102 S N 1.054 116.739 115.700 -0.025 0.000 2.318 102 S HA 0.307 4.777 4.470 -0.000 0.000 0.164 102 S C 2.656 177.225 174.600 -0.051 0.000 1.172 102 S CA 0.717 58.897 58.200 -0.033 0.000 1.658 102 S CB -0.726 62.461 63.200 -0.022 0.000 0.690 102 S HN 0.704 nan 8.310 nan 0.000 0.397 103 R N 0.877 121.351 120.500 -0.044 0.000 2.294 103 R HA -0.135 4.205 4.340 -0.000 0.000 0.250 103 R C 2.228 178.477 176.300 -0.085 0.000 1.181 103 R CA 2.421 58.488 56.100 -0.054 0.000 1.016 103 R CB -2.242 28.037 30.300 -0.035 0.000 0.869 103 R HN 0.656 nan 8.270 nan 0.000 0.476 104 Q N -1.008 118.745 119.800 -0.080 0.000 2.008 104 Q HA 0.041 4.381 4.340 -0.000 0.000 0.196 104 Q C 2.119 177.990 176.000 -0.214 0.000 0.973 104 Q CA 1.390 57.130 55.803 -0.105 0.000 0.826 104 Q CB -1.231 27.485 28.738 -0.038 0.000 0.894 104 Q HN 0.909 nan 8.270 nan 0.000 0.439 105 D N 1.266 121.577 120.400 -0.149 0.000 2.948 105 D HA 0.346 4.986 4.640 -0.000 0.000 0.241 105 D C 0.170 176.352 176.300 -0.197 0.000 1.198 105 D CA -0.308 53.591 54.000 -0.168 0.000 0.926 105 D CB -0.209 40.546 40.800 -0.076 0.000 1.151 105 D HN 0.155 nan 8.370 nan 0.000 0.441 106 R N -0.763 119.562 120.500 -0.291 0.000 2.393 106 R HA 0.582 4.922 4.340 -0.000 0.000 0.310 106 R C -0.440 175.586 176.300 -0.457 0.000 0.968 106 R CA -1.099 54.844 56.100 -0.262 0.000 0.867 106 R CB 0.653 30.849 30.300 -0.173 0.000 1.124 106 R HN 0.495 nan 8.270 nan 0.000 0.450 107 Y N 0.613 120.762 120.300 -0.252 0.000 2.473 107 Y HA 0.189 4.739 4.550 -0.000 0.000 0.345 107 Y C 1.357 177.279 175.900 0.036 0.000 0.932 107 Y CA -0.640 57.406 58.100 -0.090 0.000 1.124 107 Y CB 0.158 38.672 38.460 0.091 0.000 1.162 107 Y HN 0.709 nan 8.280 nan 0.000 0.629 108 S N 0.730 116.434 115.700 0.006 0.000 2.441 108 S HA -0.198 4.272 4.470 -0.000 0.000 0.249 108 S C 0.880 175.500 174.600 0.033 0.000 1.097 108 S CA 2.419 60.629 58.200 0.016 0.000 1.080 108 S CB -0.167 63.044 63.200 0.017 0.000 0.914 108 S HN 0.734 nan 8.310 nan 0.000 0.464 109 R N -0.492 120.043 120.500 0.059 0.000 3.072 109 R HA 0.218 4.558 4.340 -0.000 0.000 0.293 109 R C -1.678 174.663 176.300 0.068 0.000 1.210 109 R CA 0.012 56.142 56.100 0.051 0.000 1.121 109 R CB 1.434 31.755 30.300 0.034 0.000 1.286 109 R HN 0.322 nan 8.270 nan 0.000 0.393 110 S N 0.427 116.171 115.700 0.073 0.000 2.537 110 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 110 S C -0.025 174.599 174.600 0.040 0.000 1.142 110 S CA -1.025 57.210 58.200 0.060 0.000 0.870 110 S CB 2.096 65.349 63.200 0.087 0.000 1.112 110 S HN 0.560 nan 8.310 nan 0.000 0.466 111 E N 1.162 121.373 120.200 0.018 0.000 2.444 111 E HA 0.293 4.643 4.350 -0.000 0.000 0.191 111 E C 0.329 176.930 176.600 0.002 0.000 1.041 111 E CA -0.016 56.390 56.400 0.011 0.000 0.883 111 E CB 0.316 30.019 29.700 0.004 0.000 1.024 111 E HN 0.667 nan 8.360 nan 0.000 0.470 112 I N -1.030 119.537 120.570 -0.006 0.000 2.689 112 I HA 0.393 4.563 4.170 -0.000 0.000 0.299 112 I C -0.882 175.224 176.117 -0.017 0.000 1.059 112 I CA -0.920 60.362 61.300 -0.030 0.000 1.055 112 I CB 1.999 39.958 38.000 -0.068 0.000 1.243 112 I HN -0.265 nan 8.210 nan 0.000 0.425 113 K N 4.496 124.892 120.400 -0.007 0.000 2.202 113 K HA 0.318 4.638 4.320 -0.000 0.000 0.264 113 K C -1.355 175.244 176.600 -0.003 0.000 1.010 113 K CA -0.267 56.050 56.287 0.050 0.000 0.940 113 K CB 0.912 33.441 32.500 0.047 0.000 0.983 113 K HN 0.464 nan 8.250 nan 0.000 0.475 114 Y N 0.289 120.590 120.300 0.002 0.000 2.320 114 Y HA 0.303 4.853 4.550 0.000 0.000 0.324 114 Y C 0.030 175.931 175.900 0.002 0.000 1.190 114 Y CA -0.682 57.419 58.100 0.002 0.000 1.215 114 Y CB 1.484 39.945 38.460 0.002 0.000 1.221 114 Y HN 0.089 nan 8.280 nan 0.000 0.486 115 V N 2.521 122.514 119.914 0.133 0.000 2.577 115 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 115 V C -0.413 175.726 176.094 0.075 0.000 1.042 115 V CA -1.333 61.016 62.300 0.082 0.000 0.872 115 V CB 1.578 33.424 31.823 0.038 0.000 0.998 115 V HN 0.898 nan 8.190 nan 0.000 0.423 116 A N 3.075 125.931 122.820 0.061 0.000 2.488 116 A HA 0.545 4.865 4.320 -0.000 0.000 0.249 116 A C 0.495 178.100 177.584 0.035 0.000 1.083 116 A CA 0.405 52.470 52.037 0.047 0.000 0.768 116 A CB 0.493 19.515 19.000 0.036 0.000 1.017 116 A HN 0.819 nan 8.150 nan 0.000 0.496 120 A N 3.930 126.756 122.820 0.011 0.000 1.933 120 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 120 A C 2.024 179.608 177.584 0.001 0.000 1.175 120 A CA 1.771 53.815 52.037 0.011 0.000 0.628 120 A CB -0.214 18.794 19.000 0.012 0.000 0.814 120 A HN 0.601 nan 8.150 nan 0.000 0.444 121 R N -0.303 120.195 120.500 -0.003 0.000 2.103 121 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 121 R C 1.988 178.275 176.300 -0.021 0.000 1.142 121 R CA 1.845 57.939 56.100 -0.010 0.000 0.960 121 R CB -0.213 30.082 30.300 -0.008 0.000 0.858 121 R HN 0.518 nan 8.270 nan 0.000 0.439 122 E N 0.408 120.594 120.200 -0.024 0.000 2.047 122 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 122 E C 2.084 178.641 176.600 -0.072 0.000 0.987 122 E CA 1.008 57.382 56.400 -0.043 0.000 0.799 122 E CB -0.127 29.553 29.700 -0.033 0.000 0.752 122 E HN 0.347 nan 8.360 nan 0.000 0.449 123 I N 1.004 121.547 120.570 -0.045 0.000 2.163 123 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 123 I C 2.498 178.574 176.117 -0.068 0.000 1.085 123 I CA 1.184 62.455 61.300 -0.049 0.000 1.347 123 I CB -1.102 36.923 38.000 0.041 0.000 1.044 123 I HN 0.098 nan 8.210 nan 0.000 0.408 124 R N 0.752 121.235 120.500 -0.029 0.000 2.103 124 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 124 R C 2.324 178.593 176.300 -0.051 0.000 1.142 124 R CA 1.587 57.674 56.100 -0.022 0.000 0.960 124 R CB -0.095 30.199 30.300 -0.009 0.000 0.858 124 R HN 0.382 nan 8.270 nan 0.000 0.439 125 K N 0.436 120.795 120.400 -0.069 0.000 2.001 125 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 125 K C 2.053 178.575 176.600 -0.130 0.000 1.050 125 K CA 1.797 58.036 56.287 -0.079 0.000 0.934 125 K CB -0.107 32.348 32.500 -0.074 0.000 0.718 125 K HN 0.127 nan 8.250 nan 0.000 0.443 126 K N 0.119 120.374 120.400 -0.240 0.000 2.160 126 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 126 K C 2.130 178.518 176.600 -0.353 0.000 1.047 126 K CA 1.358 57.376 56.287 -0.449 0.000 0.930 126 K CB -0.128 31.807 32.500 -0.941 0.000 0.720 126 K HN 0.191 nan 8.250 nan 0.000 0.450 127 A N 1.670 124.389 122.820 -0.168 0.000 1.855 127 A HA -0.150 4.170 4.320 -0.000 0.000 0.213 127 A C 1.665 179.263 177.584 0.023 0.000 1.195 127 A CA 1.489 53.551 52.037 0.041 0.000 0.610 127 A CB -0.385 18.667 19.000 0.087 0.000 0.837 127 A HN 0.115 nan 8.150 nan 0.000 0.444 128 D N -0.161 120.235 120.400 -0.006 0.000 2.158 128 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 128 D C 1.836 178.142 176.300 0.010 0.000 0.995 128 D CA 1.196 55.198 54.000 0.004 0.000 0.846 128 D CB -0.292 40.504 40.800 -0.007 0.000 0.941 128 D HN 0.429 nan 8.370 nan 0.000 0.456 129 L N 0.348 121.565 121.223 -0.011 0.000 1.988 129 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 129 L C 2.188 179.082 176.870 0.039 0.000 1.071 129 L CA 1.572 56.413 54.840 0.002 0.000 0.744 129 L CB -0.332 41.710 42.059 -0.030 0.000 0.893 129 L HN -0.013 nan 8.230 nan 0.000 0.433 130 A N -0.453 122.399 122.820 0.054 0.000 2.139 130 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 130 A C 2.263 179.915 177.584 0.113 0.000 1.159 130 A CA 1.707 53.806 52.037 0.104 0.000 0.662 130 A CB -0.806 18.292 19.000 0.164 0.000 0.796 130 A HN 0.626 nan 8.150 nan 0.000 0.463 131 A N -0.436 122.438 122.820 0.091 0.000 1.903 131 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 131 A C 2.037 179.707 177.584 0.142 0.000 1.185 131 A CA 1.733 53.835 52.037 0.108 0.000 0.628 131 A CB -0.337 18.705 19.000 0.069 0.000 0.830 131 A HN 0.430 nan 8.150 nan 0.000 0.446 132 K N 0.319 120.776 120.400 0.093 0.000 2.063 132 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 132 K C 1.914 178.566 176.600 0.086 0.000 1.048 132 K CA 1.921 58.255 56.287 0.077 0.000 0.928 132 K CB -0.179 32.350 32.500 0.049 0.000 0.713 132 K HN 0.628 nan 8.250 nan 0.000 0.442 133 E N -1.003 119.254 120.200 0.095 0.000 2.051 133 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 133 E C 1.887 178.555 176.600 0.113 0.000 0.991 133 E CA 1.361 57.816 56.400 0.091 0.000 0.799 133 E CB -0.307 29.445 29.700 0.087 0.000 0.748 133 E HN 0.363 nan 8.360 nan 0.000 0.449 134 Y N 1.914 122.232 120.300 0.029 0.000 2.053 134 Y HA -0.312 4.238 4.550 0.000 0.000 0.277 134 Y C 2.464 178.381 175.900 0.028 0.000 1.159 134 Y CA 1.966 60.080 58.100 0.024 0.000 1.125 134 Y CB -0.144 38.329 38.460 0.023 0.000 0.969 134 Y HN -0.156 nan 8.280 nan 0.000 0.492 135 R N 0.589 121.114 120.500 0.043 0.000 2.091 135 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 135 R C 2.319 178.574 176.300 -0.075 0.000 1.136 135 R CA 1.837 57.903 56.100 -0.056 0.000 0.959 135 R CB -0.933 29.407 30.300 0.067 0.000 0.856 135 R HN 0.535 nan 8.270 nan 0.000 0.437 136 Q N 0.162 119.951 119.800 -0.018 0.000 1.967 136 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 136 Q C 2.022 178.022 176.000 -0.000 0.000 0.985 136 Q CA 1.789 57.593 55.803 0.002 0.000 0.839 136 Q CB -0.651 28.104 28.738 0.029 0.000 0.906 136 Q HN 0.389 nan 8.270 nan 0.000 0.423 137 L N 0.518 121.736 121.223 -0.008 0.000 2.021 137 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 137 L C 2.020 178.847 176.870 -0.072 0.000 1.074 137 L CA 2.392 57.230 54.840 -0.002 0.000 0.760 137 L CB -0.699 41.323 42.059 -0.062 0.000 0.889 137 L HN 0.474 nan 8.230 nan 0.000 0.433 138 D N -0.829 119.430 120.400 -0.234 0.000 2.092 138 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 138 D C 2.075 178.321 176.300 -0.090 0.000 0.994 138 D CA 1.653 55.497 54.000 -0.260 0.000 0.828 138 D CB -0.011 40.493 40.800 -0.494 0.000 0.963 138 D HN 0.158 nan 8.370 nan 0.000 0.450 139 V N 0.825 120.703 119.914 -0.061 0.000 2.287 139 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 139 V C 2.033 178.153 176.094 0.043 0.000 1.053 139 V CA 2.118 64.419 62.300 0.000 0.000 1.027 139 V CB -0.687 31.134 31.823 -0.002 0.000 0.646 139 V HN 0.203 nan 8.190 nan 0.000 0.447 140 D N 0.051 120.492 120.400 0.067 0.000 2.123 140 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 140 D C 2.041 178.457 176.300 0.194 0.000 0.992 140 D CA 1.429 55.497 54.000 0.114 0.000 0.833 140 D CB -0.233 40.669 40.800 0.170 0.000 0.954 140 D HN 0.416 nan 8.370 nan 0.000 0.455 141 I N 0.608 121.308 120.570 0.217 0.000 2.202 141 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 141 I C 2.332 178.513 176.117 0.108 0.000 1.091 141 I CA 0.791 62.203 61.300 0.186 0.000 1.368 141 I CB -0.220 37.803 38.000 0.039 0.000 1.058 141 I HN -0.051 nan 8.210 nan 0.000 0.410 142 Q N 0.491 120.343 119.800 0.087 0.000 2.181 142 Q HA -0.232 4.108 4.340 -0.000 0.000 0.205 142 Q C 2.185 178.310 176.000 0.208 0.000 0.980 142 Q CA 1.466 57.348 55.803 0.132 0.000 0.862 142 Q CB -0.478 28.343 28.738 0.138 0.000 0.905 142 Q HN 0.492 nan 8.270 nan 0.000 0.429 143 R N 0.043 120.629 120.500 0.142 0.000 2.061 143 R HA -0.092 4.247 4.340 -0.000 0.000 0.230 143 R C 2.386 178.748 176.300 0.103 0.000 1.140 143 R CA 0.873 57.046 56.100 0.122 0.000 0.940 143 R CB -0.345 29.984 30.300 0.048 0.000 0.839 143 R HN 0.167 nan 8.270 nan 0.000 0.429 144 L N 1.677 122.940 121.223 0.067 0.000 2.043 144 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 144 L C 1.851 178.725 176.870 0.006 0.000 1.075 144 L CA 1.645 56.504 54.840 0.031 0.000 0.752 144 L CB -0.496 41.609 42.059 0.078 0.000 0.891 144 L HN 0.247 nan 8.230 nan 0.000 0.432 145 N N -1.331 117.374 118.700 0.007 0.000 2.192 145 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 145 N C 1.310 176.693 175.510 -0.212 0.000 1.013 145 N CA 1.479 54.462 53.050 -0.110 0.000 0.863 145 N CB -0.362 38.030 38.487 -0.157 0.000 0.990 145 N HN 0.474 nan 8.380 nan 0.000 0.430 146 W N 0.921 122.160 121.300 -0.103 0.000 3.290 146 W HA 0.136 4.796 4.660 -0.000 0.000 0.287 146 W C 0.824 177.077 176.519 -0.444 0.000 1.288 146 W CA -0.274 56.968 57.345 -0.172 0.000 1.725 146 W CB 0.373 29.780 29.460 -0.087 0.000 1.103 146 W HN 0.137 nan 8.180 nan 0.000 0.670 147 Q N 0.026 119.700 119.800 -0.210 0.000 2.217 147 Q HA 0.312 4.652 4.340 -0.000 0.000 0.340 147 Q C -0.512 175.303 176.000 -0.309 0.000 0.893 147 Q CA 0.004 55.578 55.803 -0.381 0.000 1.142 147 Q CB 0.504 29.143 28.738 -0.166 0.000 1.288 147 Q HN -0.204 nan 8.270 nan 0.000 0.426 148 T N 0.842 115.208 114.554 -0.313 0.000 2.921 148 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 148 T C -1.068 173.684 174.700 0.087 0.000 1.013 148 T CA -0.532 61.520 62.100 -0.081 0.000 0.990 148 T CB 1.983 70.824 68.868 -0.046 0.000 1.023 148 T HN 0.246 nan 8.240 nan 0.000 0.447 149 E N 1.806 122.104 120.200 0.163 0.000 2.229 149 E HA 0.281 4.631 4.350 -0.000 0.000 0.283 149 E C -0.282 176.375 176.600 0.095 0.000 1.030 149 E CA -0.782 55.745 56.400 0.212 0.000 0.836 149 E CB 0.984 30.783 29.700 0.166 0.000 1.068 149 E HN 0.349 nan 8.360 nan 0.000 0.401 150 L N 4.034 125.300 121.223 0.072 0.000 2.534 150 L HA -0.069 4.271 4.340 -0.000 0.000 0.271 150 L C 0.307 177.187 176.870 0.018 0.000 1.178 150 L CA 0.841 55.695 54.840 0.024 0.000 0.907 150 L CB 0.085 42.146 42.059 0.003 0.000 1.164 150 L HN 0.519 nan 8.230 nan 0.000 0.482 151 Q N 0.000 119.807 119.800 0.012 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 151 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481