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 2p6t_1_G DATA FIRST_RESID 2 DATA SEQUENCE PQLTLDKTDI KILQVLQENG RLTNVELSER VALSPSPCLR RLKQLEDAGI DATA SEQUENCE VRQYAALLSP ESVNLGLQAF IRVSIRKAKD AREDFAASVR KWPEVLSCFA DATA SEQUENCE LTGETDYLLQ AFFTDXNAFS HFVLDTLLSH HGVQDAQSSF VLKEIKHTTS DATA SEQUENCE LPLNHLL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.263 177.300 -0.062 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 3 Q N -0.064 119.703 119.800 -0.054 0.000 2.396 3 Q HA 0.292 4.633 4.340 0.000 0.000 0.209 3 Q C 1.598 177.580 176.000 -0.030 0.000 0.906 3 Q CA 0.773 56.547 55.803 -0.049 0.000 0.927 3 Q CB 0.061 28.770 28.738 -0.048 0.000 1.069 3 Q HN 0.320 nan 8.270 nan 0.000 0.523 4 L N -0.684 120.525 121.223 -0.023 0.000 2.162 4 L HA 0.019 4.359 4.340 0.000 0.000 0.205 4 L C 1.673 178.535 176.870 -0.013 0.000 1.086 4 L CA 1.685 56.516 54.840 -0.015 0.000 0.778 4 L CB -0.203 41.850 42.059 -0.011 0.000 0.928 4 L HN 0.265 nan 8.230 nan 0.000 0.446 5 T N -3.213 111.333 114.554 -0.014 0.000 3.023 5 T HA 0.311 4.661 4.350 0.000 0.000 0.253 5 T C 0.513 175.206 174.700 -0.011 0.000 1.038 5 T CA -0.128 61.966 62.100 -0.010 0.000 0.962 5 T CB 0.140 69.004 68.868 -0.006 0.000 1.018 5 T HN -0.042 nan 8.240 nan 0.000 0.521 6 L N 3.004 124.216 121.223 -0.019 0.000 2.322 6 L HA 0.654 4.994 4.340 0.000 0.000 0.281 6 L C -0.892 175.965 176.870 -0.022 0.000 1.014 6 L CA -1.010 53.818 54.840 -0.020 0.000 0.815 6 L CB 1.551 43.592 42.059 -0.030 0.000 1.247 6 L HN 0.310 nan 8.230 nan 0.000 0.421 7 D N 1.058 121.449 120.400 -0.015 0.000 2.493 7 D HA 0.334 4.974 4.640 0.000 0.000 0.239 7 D C 0.599 176.893 176.300 -0.010 0.000 1.049 7 D CA -0.819 53.173 54.000 -0.013 0.000 1.008 7 D CB 1.188 41.983 40.800 -0.008 0.000 1.398 7 D HN 0.026 nan 8.370 nan 0.000 0.513 8 K N -0.120 120.274 120.400 -0.009 0.000 2.067 8 K HA -0.283 4.038 4.320 0.000 0.000 0.226 8 K C 2.114 178.713 176.600 -0.002 0.000 1.046 8 K CA 2.882 59.166 56.287 -0.005 0.000 0.967 8 K CB -1.451 31.047 32.500 -0.003 0.000 0.749 8 K HN 0.840 nan 8.250 nan 0.000 0.456 9 T N -0.538 114.016 114.554 0.000 0.000 2.746 9 T HA -0.144 4.207 4.350 0.000 0.000 0.267 9 T C 1.633 176.336 174.700 0.006 0.000 1.039 9 T CA 1.570 63.672 62.100 0.004 0.000 1.142 9 T CB -0.328 68.543 68.868 0.005 0.000 0.866 9 T HN 0.124 nan 8.240 nan 0.000 0.444 10 D N 1.215 121.617 120.400 0.004 0.000 2.190 10 D HA -0.075 4.565 4.640 0.000 0.000 0.200 10 D C 1.913 178.216 176.300 0.005 0.000 0.992 10 D CA 0.986 54.989 54.000 0.005 0.000 0.854 10 D CB -0.086 40.715 40.800 0.001 0.000 0.936 10 D HN 0.360 nan 8.370 nan 0.000 0.462 11 I N 0.562 121.132 120.570 0.000 0.000 2.716 11 I HA -0.114 4.057 4.170 0.000 0.000 0.259 11 I C 2.179 178.300 176.117 0.008 0.000 1.172 11 I CA 0.622 61.923 61.300 0.001 0.000 1.478 11 I CB -0.663 37.333 38.000 -0.007 0.000 1.104 11 I HN -0.124 nan 8.210 nan 0.000 0.439 12 K N 1.588 121.993 120.400 0.009 0.000 2.228 12 K HA 0.040 4.361 4.320 0.000 0.000 0.202 12 K C 1.921 178.530 176.600 0.016 0.000 1.051 12 K CA 0.957 57.251 56.287 0.012 0.000 0.960 12 K CB -0.227 32.279 32.500 0.010 0.000 0.743 12 K HN 0.206 nan 8.250 nan 0.000 0.458 13 I N 0.263 120.844 120.570 0.018 0.000 2.142 13 I HA -0.287 3.883 4.170 0.000 0.000 0.240 13 I C 1.875 178.010 176.117 0.030 0.000 1.078 13 I CA 1.240 62.556 61.300 0.027 0.000 1.343 13 I CB -0.186 37.831 38.000 0.030 0.000 1.046 13 I HN 0.100 nan 8.210 nan 0.000 0.405 14 L N -0.160 121.076 121.223 0.021 0.000 2.156 14 L HA -0.186 4.154 4.340 0.000 0.000 0.208 14 L C 2.581 179.458 176.870 0.011 0.000 1.095 14 L CA 1.117 55.966 54.840 0.014 0.000 0.770 14 L CB -0.524 41.540 42.059 0.007 0.000 0.914 14 L HN 0.262 nan 8.230 nan 0.000 0.439 15 Q N -0.582 119.227 119.800 0.015 0.000 2.020 15 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 15 Q C 2.388 178.398 176.000 0.016 0.000 0.982 15 Q CA 1.634 57.445 55.803 0.014 0.000 0.838 15 Q CB -0.256 28.490 28.738 0.015 0.000 0.899 15 Q HN 0.298 nan 8.270 nan 0.000 0.423 16 V N 0.922 120.849 119.914 0.022 0.000 2.427 16 V HA -0.230 3.890 4.120 0.000 0.000 0.248 16 V C 2.117 178.233 176.094 0.037 0.000 1.051 16 V CA 1.416 63.732 62.300 0.026 0.000 1.048 16 V CB -0.375 31.463 31.823 0.026 0.000 0.666 16 V HN 0.347 nan 8.190 nan 0.000 0.456 17 L N -0.843 120.407 121.223 0.046 0.000 2.109 17 L HA -0.179 4.161 4.340 0.000 0.000 0.207 17 L C 2.635 179.532 176.870 0.044 0.000 1.086 17 L CA 1.355 56.239 54.840 0.073 0.000 0.760 17 L CB -0.510 41.613 42.059 0.107 0.000 0.910 17 L HN 0.345 nan 8.230 nan 0.000 0.437 18 Q N -0.370 119.436 119.800 0.008 0.000 2.248 18 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 18 Q C 1.841 177.845 176.000 0.005 0.000 0.984 18 Q CA 1.263 57.059 55.803 -0.012 0.000 0.875 18 Q CB 0.147 28.874 28.738 -0.017 0.000 0.910 18 Q HN 0.468 nan 8.270 nan 0.000 0.433 19 E N -0.388 119.823 120.200 0.018 0.000 2.251 19 E HA 0.071 4.421 4.350 0.000 0.000 0.194 19 E C 0.250 176.870 176.600 0.032 0.000 0.964 19 E CA 0.399 56.812 56.400 0.022 0.000 0.868 19 E CB 0.396 30.108 29.700 0.018 0.000 0.828 19 E HN 0.242 nan 8.360 nan 0.000 0.481 20 N N 0.721 119.447 118.700 0.042 0.000 2.841 20 N HA 0.162 4.902 4.740 0.000 0.000 0.257 20 N C 0.454 176.009 175.510 0.076 0.000 1.396 20 N CA 0.016 53.095 53.050 0.049 0.000 0.823 20 N CB 1.419 39.928 38.487 0.037 0.000 1.162 20 N HN 0.034 nan 8.380 nan 0.000 0.503 21 G N 0.198 109.060 108.800 0.102 0.000 2.744 21 G HA2 -0.125 3.835 3.960 0.000 0.000 0.211 21 G HA3 -0.125 3.835 3.960 0.000 0.000 0.211 21 G C 0.914 175.920 174.900 0.177 0.000 1.143 21 G CA 0.149 45.368 45.100 0.199 0.000 0.788 21 G HN 0.234 nan 8.290 nan 0.000 0.534 22 R N 0.487 121.034 120.500 0.079 0.000 2.983 22 R HA 0.448 4.788 4.340 0.000 0.000 0.300 22 R C -0.197 176.103 176.300 -0.001 0.000 1.367 22 R CA -0.173 55.939 56.100 0.020 0.000 1.564 22 R CB -0.208 30.104 30.300 0.019 0.000 1.314 22 R HN 0.172 nan 8.270 nan 0.000 0.622 23 L N -0.485 120.735 121.223 -0.006 0.000 2.793 23 L HA 0.600 4.941 4.340 0.000 0.000 0.188 23 L C 0.492 177.343 176.870 -0.032 0.000 1.949 23 L CA -0.795 54.039 54.840 -0.010 0.000 2.556 23 L CB 0.745 42.808 42.059 0.007 0.000 2.898 23 L HN 0.258 nan 8.230 nan 0.000 0.621 24 T N -4.291 110.249 114.554 -0.025 0.000 2.883 24 T HA 0.186 4.536 4.350 0.000 0.000 0.301 24 T C 0.152 174.839 174.700 -0.022 0.000 1.158 24 T CA -0.662 61.419 62.100 -0.032 0.000 1.007 24 T CB 1.703 70.556 68.868 -0.026 0.000 1.186 24 T HN 0.412 nan 8.240 nan 0.000 0.499 25 N N 0.538 119.224 118.700 -0.024 0.000 2.132 25 N HA -0.194 4.546 4.740 0.000 0.000 0.191 25 N C 1.898 177.405 175.510 -0.005 0.000 1.015 25 N CA 2.393 55.435 53.050 -0.013 0.000 0.864 25 N CB -0.634 37.845 38.487 -0.013 0.000 1.006 25 N HN 0.652 nan 8.380 nan 0.000 0.430 26 V N -1.785 118.125 119.914 -0.007 0.000 2.270 26 V HA -0.108 4.012 4.120 0.000 0.000 0.245 26 V C 2.203 178.296 176.094 -0.001 0.000 1.043 26 V CA 2.022 64.320 62.300 -0.004 0.000 1.014 26 V CB -1.165 30.654 31.823 -0.005 0.000 0.645 26 V HN 0.289 nan 8.190 nan 0.000 0.447 27 E N 0.417 120.616 120.200 -0.002 0.000 2.049 27 E HA -0.275 4.075 4.350 0.000 0.000 0.198 27 E C 2.139 178.742 176.600 0.006 0.000 1.007 27 E CA 2.069 58.470 56.400 0.001 0.000 0.809 27 E CB -0.276 29.424 29.700 -0.001 0.000 0.749 27 E HN 0.608 nan 8.360 nan 0.000 0.450 28 L N 0.356 121.584 121.223 0.009 0.000 1.989 28 L HA -0.185 4.155 4.340 0.000 0.000 0.211 28 L C 2.480 179.359 176.870 0.014 0.000 1.071 28 L CA 2.313 57.163 54.840 0.016 0.000 0.749 28 L CB -0.740 41.332 42.059 0.023 0.000 0.890 28 L HN 0.077 nan 8.230 nan 0.000 0.431 29 S N -0.871 114.835 115.700 0.010 0.000 2.400 29 S HA -0.209 4.261 4.470 0.000 0.000 0.232 29 S C 1.893 176.497 174.600 0.007 0.000 1.025 29 S CA 1.117 59.322 58.200 0.009 0.000 0.993 29 S CB -0.543 62.661 63.200 0.006 0.000 0.808 29 S HN 0.537 nan 8.310 nan 0.000 0.478 30 E N 0.458 120.662 120.200 0.006 0.000 2.533 30 E HA 0.012 4.362 4.350 0.000 0.000 0.201 30 E C 1.582 178.186 176.600 0.007 0.000 1.097 30 E CA 0.262 56.665 56.400 0.005 0.000 0.887 30 E CB 0.027 29.730 29.700 0.004 0.000 0.855 30 E HN 0.434 nan 8.360 nan 0.000 0.540 31 R N -0.827 119.678 120.500 0.009 0.000 2.555 31 R HA 0.104 4.444 4.340 0.000 0.000 0.312 31 R C 0.903 177.210 176.300 0.011 0.000 0.938 31 R CA 0.195 56.301 56.100 0.010 0.000 1.112 31 R CB 0.925 31.232 30.300 0.012 0.000 1.535 31 R HN -0.052 nan 8.270 nan 0.000 0.525 32 V N 0.378 120.298 119.914 0.011 0.000 3.643 32 V HA 0.360 4.481 4.120 0.000 0.000 0.280 32 V C 0.371 176.470 176.094 0.008 0.000 1.351 32 V CA 0.456 62.762 62.300 0.011 0.000 1.073 32 V CB 0.735 32.566 31.823 0.013 0.000 0.863 32 V HN 0.302 nan 8.190 nan 0.000 0.436 33 A N 0.338 123.162 122.820 0.007 0.000 2.482 33 A HA -0.057 4.263 4.320 0.000 0.000 0.283 33 A C -0.619 176.968 177.584 0.005 0.000 1.411 33 A CA 0.887 52.927 52.037 0.005 0.000 0.725 33 A CB -1.545 17.458 19.000 0.005 0.000 1.140 33 A HN 0.425 nan 8.150 nan 0.000 0.375 34 L N -0.258 120.968 121.223 0.005 0.000 2.619 34 L HA 0.958 5.298 4.340 0.000 0.000 0.239 34 L C 0.361 177.234 176.870 0.004 0.000 1.118 34 L CA 0.589 55.432 54.840 0.005 0.000 1.146 34 L CB 1.463 43.526 42.059 0.006 0.000 1.596 34 L HN 0.768 nan 8.230 nan 0.000 0.408 35 S N -0.556 115.146 115.700 0.003 0.000 2.595 35 S HA 0.485 4.955 4.470 0.000 0.000 0.281 35 S C -2.470 172.131 174.600 0.002 0.000 1.117 35 S CA -0.724 57.477 58.200 0.002 0.000 0.873 35 S CB 2.084 65.285 63.200 0.001 0.000 1.108 35 S HN 0.391 nan 8.310 nan 0.000 0.477 36 P HA 0.010 nan 4.420 nan 0.000 0.229 36 P C 0.579 177.878 177.300 -0.002 0.000 1.150 36 P CA 1.045 64.144 63.100 -0.001 0.000 0.765 36 P CB 0.196 31.894 31.700 -0.003 0.000 0.783 37 S N -1.044 114.656 115.700 -0.000 0.000 2.591 37 S HA 0.110 4.580 4.470 0.000 0.000 0.235 37 S C -0.720 173.881 174.600 0.002 0.000 1.074 37 S CA 0.399 58.599 58.200 -0.000 0.000 0.925 37 S CB -1.355 61.844 63.200 -0.000 0.000 0.818 37 S HN 0.293 nan 8.310 nan 0.000 0.535 38 P HA -0.013 nan 4.420 nan 0.000 0.217 38 P C 1.762 179.065 177.300 0.006 0.000 1.151 38 P CA 0.825 63.927 63.100 0.004 0.000 0.828 38 P CB -0.330 31.372 31.700 0.003 0.000 0.788 39 C N -0.076 119.228 119.300 0.006 0.000 2.413 39 C HA -0.119 4.342 4.460 0.000 0.000 0.276 39 C C 2.697 177.694 174.990 0.011 0.000 1.236 39 C CA 0.674 59.697 59.018 0.009 0.000 1.735 39 C CB -2.059 25.686 27.740 0.009 0.000 2.031 39 C HN 0.107 nan 8.230 nan 0.000 0.474 40 L N 1.877 123.104 121.223 0.007 0.000 2.042 40 L HA -0.121 4.219 4.340 0.000 0.000 0.210 40 L C 2.765 179.641 176.870 0.010 0.000 1.076 40 L CA 2.445 57.288 54.840 0.006 0.000 0.749 40 L CB -1.132 40.927 42.059 0.000 0.000 0.893 40 L HN 0.481 nan 8.230 nan 0.000 0.432 41 R N -0.007 120.498 120.500 0.008 0.000 2.103 41 R HA -0.249 4.091 4.340 0.000 0.000 0.234 41 R C 2.394 178.702 176.300 0.013 0.000 1.132 41 R CA 2.429 58.534 56.100 0.009 0.000 0.925 41 R CB -0.353 29.951 30.300 0.007 0.000 0.842 41 R HN 0.521 nan 8.270 nan 0.000 0.430 42 R N 0.220 120.728 120.500 0.014 0.000 2.096 42 R HA -0.123 4.217 4.340 0.000 0.000 0.235 42 R C 2.434 178.749 176.300 0.025 0.000 1.127 42 R CA 1.377 57.487 56.100 0.016 0.000 0.968 42 R CB -0.812 29.496 30.300 0.014 0.000 0.861 42 R HN 0.256 nan 8.270 nan 0.000 0.440 43 L N 1.645 122.886 121.223 0.030 0.000 2.093 43 L HA -0.047 4.293 4.340 0.000 0.000 0.208 43 L C 2.137 179.038 176.870 0.051 0.000 1.085 43 L CA 1.758 56.626 54.840 0.047 0.000 0.755 43 L CB -0.284 41.802 42.059 0.045 0.000 0.904 43 L HN 0.075 nan 8.230 nan 0.000 0.435 44 K N -1.114 119.306 120.400 0.034 0.000 2.504 44 K HA -0.104 4.216 4.320 0.000 0.000 0.195 44 K C 1.670 178.289 176.600 0.032 0.000 1.036 44 K CA 0.803 57.109 56.287 0.031 0.000 0.984 44 K CB 0.166 32.676 32.500 0.018 0.000 0.788 44 K HN 0.560 nan 8.250 nan 0.000 0.488 45 Q N -0.419 119.399 119.800 0.030 0.000 2.390 45 Q HA 0.082 4.422 4.340 0.000 0.000 0.216 45 Q C 1.951 177.967 176.000 0.028 0.000 0.916 45 Q CA 0.174 55.992 55.803 0.025 0.000 0.911 45 Q CB 0.258 29.006 28.738 0.018 0.000 1.035 45 Q HN 0.202 nan 8.270 nan 0.000 0.541 46 L N 1.453 122.696 121.223 0.034 0.000 1.989 46 L HA -0.214 4.126 4.340 0.000 0.000 0.211 46 L C 2.350 179.242 176.870 0.037 0.000 1.071 46 L CA 1.779 56.638 54.840 0.031 0.000 0.749 46 L CB -0.701 41.379 42.059 0.035 0.000 0.890 46 L HN 0.346 nan 8.230 nan 0.000 0.431 47 E N -0.613 119.625 120.200 0.063 0.000 2.482 47 E HA -0.183 4.168 4.350 0.000 0.000 0.196 47 E C 1.402 178.037 176.600 0.059 0.000 1.047 47 E CA 0.730 57.176 56.400 0.077 0.000 0.869 47 E CB -0.176 29.622 29.700 0.165 0.000 0.836 47 E HN 0.503 nan 8.360 nan 0.000 0.520 48 D N 1.223 121.650 120.400 0.045 0.000 2.216 48 D HA 0.021 4.661 4.640 0.000 0.000 0.208 48 D C 1.305 177.620 176.300 0.025 0.000 0.960 48 D CA 0.934 54.954 54.000 0.033 0.000 0.861 48 D CB 0.324 41.140 40.800 0.027 0.000 0.985 48 D HN 0.241 nan 8.370 nan 0.000 0.493 49 A N -0.547 122.287 122.820 0.022 0.000 2.415 49 A HA 0.507 4.827 4.320 0.000 0.000 0.248 49 A C 1.420 179.014 177.584 0.015 0.000 1.299 49 A CA 0.822 52.869 52.037 0.017 0.000 0.899 49 A CB 0.074 19.082 19.000 0.014 0.000 0.997 49 A HN 0.357 nan 8.150 nan 0.000 0.506 50 G N -0.490 108.320 108.800 0.017 0.000 2.213 50 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 50 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 50 G C 1.025 175.928 174.900 0.006 0.000 0.992 50 G CA 0.319 45.427 45.100 0.013 0.000 0.632 50 G HN 0.337 nan 8.290 nan 0.000 0.511 51 I N 0.626 121.199 120.570 0.005 0.000 2.090 51 I HA -0.072 4.098 4.170 0.000 0.000 0.236 51 I C 1.316 177.417 176.117 -0.028 0.000 1.064 51 I CA 1.503 62.800 61.300 -0.004 0.000 1.324 51 I CB -0.183 37.817 38.000 0.000 0.000 1.044 51 I HN 0.056 nan 8.210 nan 0.000 0.399 52 V N 3.067 122.958 119.914 -0.039 0.000 2.322 52 V HA 0.081 4.201 4.120 0.000 0.000 0.258 52 V C 1.149 177.187 176.094 -0.092 0.000 1.074 52 V CA -0.137 62.092 62.300 -0.118 0.000 0.909 52 V CB 0.537 32.263 31.823 -0.162 0.000 1.090 52 V HN 0.403 nan 8.190 nan 0.000 0.486 53 R N 3.252 123.699 120.500 -0.089 0.000 2.193 53 R HA 0.148 4.488 4.340 0.000 0.000 0.213 53 R C 0.750 177.026 176.300 -0.039 0.000 1.055 53 R CA 0.331 56.407 56.100 -0.040 0.000 0.995 53 R CB 0.350 30.636 30.300 -0.023 0.000 0.893 53 R HN 0.640 nan 8.270 nan 0.000 0.459 54 Q N -0.490 119.240 119.800 -0.117 0.000 2.503 54 Q HA 0.233 4.573 4.340 0.000 0.000 0.268 54 Q C -1.917 173.959 176.000 -0.208 0.000 0.982 54 Q CA -0.757 55.008 55.803 -0.063 0.000 0.907 54 Q CB 1.357 30.085 28.738 -0.017 0.000 1.467 54 Q HN 0.189 nan 8.270 nan 0.000 0.394 55 Y N 0.706 121.011 120.300 0.008 0.000 2.341 55 Y HA 0.839 5.389 4.550 0.000 0.000 0.337 55 Y C 0.142 176.044 175.900 0.004 0.000 1.014 55 Y CA -0.232 57.872 58.100 0.007 0.000 1.111 55 Y CB 2.297 40.759 38.460 0.005 0.000 1.194 55 Y HN 0.667 nan 8.280 nan 0.000 0.462 56 A N 1.674 124.566 122.820 0.120 0.000 2.556 56 A HA 0.882 5.202 4.320 0.000 0.000 0.294 56 A C -1.353 176.264 177.584 0.056 0.000 1.091 56 A CA -0.770 51.309 52.037 0.070 0.000 0.704 56 A CB 0.892 19.913 19.000 0.035 0.000 1.300 56 A HN 0.809 nan 8.150 nan 0.000 0.406 57 A N 0.950 123.791 122.820 0.034 0.000 2.328 57 A HA 0.656 4.976 4.320 0.000 0.000 0.284 57 A C -0.561 177.026 177.584 0.005 0.000 1.160 57 A CA -0.231 51.817 52.037 0.019 0.000 0.818 57 A CB -0.116 18.889 19.000 0.007 0.000 1.087 57 A HN 0.802 nan 8.150 nan 0.000 0.504 58 L N 3.713 124.939 121.223 0.006 0.000 2.280 58 L HA 0.405 4.745 4.340 0.000 0.000 0.287 58 L C -0.354 176.499 176.870 -0.028 0.000 1.023 58 L CA -0.186 54.651 54.840 -0.004 0.000 0.819 58 L CB 0.962 43.038 42.059 0.029 0.000 1.212 58 L HN 0.586 nan 8.230 nan 0.000 0.420 59 L N 1.613 122.796 121.223 -0.067 0.000 2.375 59 L HA 0.398 4.738 4.340 0.000 0.000 0.268 59 L C 0.645 177.446 176.870 -0.114 0.000 1.058 59 L CA -0.433 54.356 54.840 -0.085 0.000 0.803 59 L CB 1.856 43.852 42.059 -0.104 0.000 1.212 59 L HN 0.553 nan 8.230 nan 0.000 0.451 60 S N 1.536 117.180 115.700 -0.093 0.000 2.399 60 S HA 0.248 4.718 4.470 0.000 0.000 0.301 60 S C -1.698 172.827 174.600 -0.125 0.000 1.093 60 S CA -1.460 56.685 58.200 -0.091 0.000 1.077 60 S CB 0.961 64.133 63.200 -0.048 0.000 0.980 60 S HN 0.319 nan 8.310 nan 0.000 0.494 61 P HA -0.221 nan 4.420 nan 0.000 0.216 61 P C 1.635 178.883 177.300 -0.086 0.000 1.157 61 P CA 1.353 64.317 63.100 -0.228 0.000 0.880 61 P CB 0.035 31.598 31.700 -0.228 0.000 0.791 62 E N 0.115 120.296 120.200 -0.032 0.000 2.110 62 E HA -0.185 4.165 4.350 0.000 0.000 0.193 62 E C 2.027 178.613 176.600 -0.023 0.000 0.988 62 E CA 1.925 58.320 56.400 -0.009 0.000 0.804 62 E CB -1.367 28.336 29.700 0.005 0.000 0.745 62 E HN 0.285 nan 8.360 nan 0.000 0.458 63 S N 1.554 117.233 115.700 -0.035 0.000 2.380 63 S HA -0.164 4.307 4.470 0.000 0.000 0.229 63 S C 1.925 176.502 174.600 -0.037 0.000 1.043 63 S CA 1.980 60.160 58.200 -0.034 0.000 1.038 63 S CB -0.739 62.437 63.200 -0.039 0.000 0.872 63 S HN 0.315 nan 8.310 nan 0.000 0.456 64 V N -1.078 118.804 119.914 -0.054 0.000 3.110 64 V HA 0.463 4.583 4.120 0.000 0.000 0.368 64 V C 0.718 176.787 176.094 -0.041 0.000 1.332 64 V CA 0.085 62.353 62.300 -0.054 0.000 1.287 64 V CB -1.258 30.519 31.823 -0.078 0.000 1.277 64 V HN 0.576 nan 8.190 nan 0.000 0.502 65 N N 0.441 119.126 118.700 -0.025 0.000 2.828 65 N HA -0.179 4.562 4.740 0.000 0.000 0.248 65 N C -0.155 175.359 175.510 0.006 0.000 1.044 65 N CA 0.846 53.891 53.050 -0.007 0.000 0.851 65 N CB -0.919 37.566 38.487 -0.004 0.000 1.136 65 N HN 0.644 nan 8.380 nan 0.000 0.572 66 L N 0.559 121.782 121.223 -0.001 0.000 2.315 66 L HA 0.376 4.716 4.340 0.000 0.000 0.278 66 L C 1.552 178.484 176.870 0.103 0.000 1.088 66 L CA 0.127 54.997 54.840 0.050 0.000 0.899 66 L CB 1.005 43.064 42.059 0.000 0.000 1.277 66 L HN 0.139 nan 8.230 nan 0.000 0.431 67 G N 3.934 112.779 108.800 0.076 0.000 3.453 67 G HA2 0.243 4.204 3.960 0.000 0.000 0.263 67 G HA3 0.243 4.204 3.960 0.000 0.000 0.263 67 G C 0.075 174.979 174.900 0.008 0.000 1.060 67 G CA -0.027 45.103 45.100 0.049 0.000 0.793 67 G HN 0.400 nan 8.290 nan 0.000 0.532 68 L N 1.288 122.512 121.223 0.002 0.000 2.442 68 L HA 0.422 4.762 4.340 0.000 0.000 0.261 68 L C -0.754 175.992 176.870 -0.207 0.000 1.000 68 L CA -0.480 54.278 54.840 -0.136 0.000 0.882 68 L CB 1.875 43.813 42.059 -0.203 0.000 1.207 68 L HN 0.065 nan 8.230 nan 0.000 0.443 69 Q N 3.021 122.617 119.800 -0.341 0.000 2.274 69 Q HA 0.660 5.000 4.340 0.000 0.000 0.256 69 Q C -0.860 174.932 176.000 -0.347 0.000 0.927 69 Q CA -0.354 55.025 55.803 -0.707 0.000 0.939 69 Q CB 1.810 30.011 28.738 -0.894 0.000 1.201 69 Q HN 0.712 nan 8.270 nan 0.000 0.426 70 A N 3.925 126.575 122.820 -0.283 0.000 2.350 70 A HA 0.682 5.002 4.320 0.000 0.000 0.324 70 A C -1.545 175.974 177.584 -0.107 0.000 1.118 70 A CA -0.542 51.560 52.037 0.109 0.000 0.783 70 A CB 0.774 20.024 19.000 0.416 0.000 1.236 70 A HN 0.725 nan 8.150 nan 0.000 0.457 71 F N 2.198 122.247 119.950 0.164 0.000 2.359 71 F HA 0.444 4.971 4.527 0.000 0.000 0.369 71 F C -0.377 175.515 175.800 0.152 0.000 1.084 71 F CA -0.440 57.645 58.000 0.141 0.000 1.096 71 F CB 1.145 40.197 39.000 0.085 0.000 1.335 71 F HN 0.308 nan 8.300 nan 0.000 0.457 72 I N 3.529 124.324 120.570 0.374 0.000 2.365 72 I HA 0.322 4.492 4.170 0.000 0.000 0.291 72 I C 0.178 176.468 176.117 0.288 0.000 1.004 72 I CA -0.407 61.090 61.300 0.328 0.000 1.311 72 I CB 0.899 39.130 38.000 0.386 0.000 1.401 72 I HN 0.321 nan 8.210 nan 0.000 0.491 73 R N 5.005 125.630 120.500 0.209 0.000 2.215 73 R HA 0.614 4.954 4.340 0.000 0.000 0.336 73 R C -1.155 175.230 176.300 0.141 0.000 0.996 73 R CA -0.626 55.576 56.100 0.171 0.000 0.847 73 R CB 1.357 31.721 30.300 0.107 0.000 1.127 73 R HN 0.352 nan 8.270 nan 0.000 0.465 74 V N 1.820 121.832 119.914 0.163 0.000 2.547 74 V HA 0.282 4.402 4.120 0.000 0.000 0.299 74 V C -0.007 176.112 176.094 0.043 0.000 1.040 74 V CA -0.526 61.825 62.300 0.085 0.000 0.913 74 V CB 1.981 33.839 31.823 0.059 0.000 0.992 74 V HN 0.692 nan 8.190 nan 0.000 0.449 75 S N 4.398 120.085 115.700 -0.023 0.000 2.433 75 S HA 0.601 5.071 4.470 0.000 0.000 0.310 75 S C -0.587 173.956 174.600 -0.095 0.000 1.097 75 S CA -0.459 57.717 58.200 -0.041 0.000 1.103 75 S CB 0.691 63.872 63.200 -0.032 0.000 0.992 75 S HN 0.494 nan 8.310 nan 0.000 0.469 76 I N 4.702 125.225 120.570 -0.079 0.000 2.886 76 I HA 0.427 4.597 4.170 0.000 0.000 0.299 76 I C 0.696 176.779 176.117 -0.057 0.000 1.044 76 I CA -0.536 60.690 61.300 -0.124 0.000 1.310 76 I CB 0.989 38.994 38.000 0.007 0.000 1.441 76 I HN 0.776 nan 8.210 nan 0.000 0.578 77 R N 3.182 123.657 120.500 -0.041 0.000 2.500 77 R HA 0.390 4.730 4.340 0.000 0.000 0.277 77 R C -0.409 175.903 176.300 0.020 0.000 1.026 77 R CA -0.811 55.288 56.100 -0.001 0.000 1.058 77 R CB 0.572 30.885 30.300 0.021 0.000 1.078 77 R HN 0.269 nan 8.270 nan 0.000 0.509 78 K N 2.249 122.662 120.400 0.021 0.000 2.751 78 K HA 0.214 4.534 4.320 0.000 0.000 0.252 78 K C -0.322 176.301 176.600 0.038 0.000 1.277 78 K CA -0.030 56.273 56.287 0.026 0.000 1.226 78 K CB -0.248 32.262 32.500 0.015 0.000 1.658 78 K HN 0.697 nan 8.250 nan 0.000 0.303 79 A N 1.557 124.410 122.820 0.055 0.000 3.819 79 A HA 0.322 4.642 4.320 0.000 0.000 0.178 79 A C 0.988 178.609 177.584 0.061 0.000 1.817 79 A CA 0.487 52.564 52.037 0.067 0.000 1.119 79 A CB 0.086 19.149 19.000 0.104 0.000 1.166 79 A HN 0.454 nan 8.150 nan 0.000 0.392 80 K N -2.296 118.149 120.400 0.075 0.000 2.644 80 K HA 0.123 4.443 4.320 0.000 0.000 0.231 80 K C 0.214 176.861 176.600 0.078 0.000 1.493 80 K CA 0.361 56.687 56.287 0.065 0.000 0.836 80 K CB 0.204 32.737 32.500 0.055 0.000 1.853 80 K HN 0.301 nan 8.250 nan 0.000 0.390 81 D N 1.760 122.215 120.400 0.092 0.000 2.319 81 D HA 0.147 4.787 4.640 0.000 0.000 0.230 81 D C 1.030 177.414 176.300 0.140 0.000 1.094 81 D CA 0.123 54.184 54.000 0.103 0.000 0.856 81 D CB 0.304 41.160 40.800 0.093 0.000 0.915 81 D HN 0.309 nan 8.370 nan 0.000 0.517 82 A N 1.065 123.972 122.820 0.144 0.000 1.971 82 A HA -0.317 4.003 4.320 0.000 0.000 0.222 82 A C 2.093 179.757 177.584 0.133 0.000 1.182 82 A CA 1.444 53.565 52.037 0.140 0.000 0.649 82 A CB -0.324 18.734 19.000 0.097 0.000 0.818 82 A HN 0.266 nan 8.150 nan 0.000 0.458 83 R N -0.685 119.896 120.500 0.134 0.000 2.119 83 R HA -0.028 4.312 4.340 0.000 0.000 0.222 83 R C 2.004 178.388 176.300 0.140 0.000 1.088 83 R CA 1.165 57.367 56.100 0.169 0.000 0.984 83 R CB -0.306 30.108 30.300 0.189 0.000 0.884 83 R HN 0.681 nan 8.270 nan 0.000 0.447 84 E N 1.316 121.584 120.200 0.113 0.000 2.016 84 E HA -0.150 4.200 4.350 0.000 0.000 0.190 84 E C 1.431 178.072 176.600 0.069 0.000 0.985 84 E CA 1.392 57.838 56.400 0.077 0.000 0.802 84 E CB -0.050 29.692 29.700 0.070 0.000 0.762 84 E HN 0.255 nan 8.360 nan 0.000 0.448 85 D N 0.361 120.839 120.400 0.130 0.000 2.123 85 D HA -0.171 4.469 4.640 0.000 0.000 0.196 85 D C 1.576 177.989 176.300 0.187 0.000 0.992 85 D CA 0.788 54.890 54.000 0.170 0.000 0.833 85 D CB -0.277 40.700 40.800 0.295 0.000 0.954 85 D HN 0.060 nan 8.370 nan 0.000 0.455 86 F N 1.397 121.328 119.950 -0.032 0.000 2.075 86 F HA -0.148 4.379 4.527 0.000 0.000 0.297 86 F C 2.226 177.803 175.800 -0.373 0.000 1.113 86 F CA 1.579 59.368 58.000 -0.352 0.000 1.218 86 F CB -0.557 38.153 39.000 -0.484 0.000 0.984 86 F HN -0.040 nan 8.300 nan 0.000 0.472 87 A N 0.650 123.318 122.820 -0.253 0.000 1.873 87 A HA -0.181 4.139 4.320 0.000 0.000 0.218 87 A C 2.442 179.805 177.584 -0.368 0.000 1.193 87 A CA 2.352 54.192 52.037 -0.328 0.000 0.629 87 A CB -1.730 17.201 19.000 -0.114 0.000 0.826 87 A HN 0.570 nan 8.150 nan 0.000 0.447 88 A N -0.754 121.923 122.820 -0.239 0.000 1.948 88 A HA -0.110 4.210 4.320 0.000 0.000 0.220 88 A C 2.418 179.788 177.584 -0.358 0.000 1.177 88 A CA 2.308 54.214 52.037 -0.219 0.000 0.636 88 A CB -0.767 18.168 19.000 -0.109 0.000 0.815 88 A HN 0.500 nan 8.150 nan 0.000 0.449 89 S N -0.794 114.600 115.700 -0.510 0.000 2.406 89 S HA -0.036 4.434 4.470 0.000 0.000 0.224 89 S C 1.816 175.506 174.600 -1.516 0.000 1.030 89 S CA 0.989 58.708 58.200 -0.802 0.000 0.958 89 S CB -0.252 62.608 63.200 -0.566 0.000 0.811 89 S HN 0.328 nan 8.310 nan 0.000 0.489 90 V N 2.413 121.473 119.914 -1.425 0.000 2.407 90 V HA -0.179 3.941 4.120 0.000 0.000 0.248 90 V C 2.361 178.097 176.094 -0.598 0.000 1.055 90 V CA 1.651 63.270 62.300 -1.136 0.000 1.049 90 V CB -0.619 30.676 31.823 -0.880 0.000 0.662 90 V HN 0.394 nan 8.190 nan 0.000 0.455 91 R N 0.025 120.234 120.500 -0.486 0.000 2.193 91 R HA -0.099 4.242 4.340 0.000 0.000 0.229 91 R C 2.084 178.253 176.300 -0.218 0.000 1.110 91 R CA 0.954 56.888 56.100 -0.275 0.000 0.988 91 R CB -0.201 29.968 30.300 -0.217 0.000 0.871 91 R HN 0.515 nan 8.270 nan 0.000 0.458 92 K N -0.671 119.536 120.400 -0.322 0.000 2.426 92 K HA -0.005 4.315 4.320 0.000 0.000 0.193 92 K C -0.300 176.328 176.600 0.046 0.000 1.028 92 K CA 0.171 56.361 56.287 -0.163 0.000 1.047 92 K CB 0.354 32.748 32.500 -0.178 0.000 0.821 92 K HN 0.059 nan 8.250 nan 0.000 0.513 93 W N 1.996 123.291 121.300 -0.007 0.000 2.357 93 W HA 0.229 4.889 4.660 0.000 0.000 0.317 93 W C -2.186 174.308 176.519 -0.041 0.000 1.101 93 W CA -2.916 54.449 57.345 0.034 0.000 1.380 93 W CB 0.467 30.016 29.460 0.149 0.000 1.266 93 W HN -0.064 nan 8.180 nan 0.000 0.419 94 P HA -0.186 nan 4.420 nan 0.000 0.221 94 P C 1.559 178.815 177.300 -0.072 0.000 1.150 94 P CA 1.781 64.893 63.100 0.019 0.000 0.800 94 P CB 0.312 32.015 31.700 0.005 0.000 0.787 95 E N -0.185 119.922 120.200 -0.156 0.000 2.204 95 E HA -0.064 4.286 4.350 0.000 0.000 0.194 95 E C 0.321 176.691 176.600 -0.383 0.000 0.989 95 E CA 0.856 56.997 56.400 -0.432 0.000 0.824 95 E CB -0.824 28.414 29.700 -0.771 0.000 0.756 95 E HN 0.083 nan 8.360 nan 0.000 0.477 96 V N 2.809 122.648 119.914 -0.125 0.000 2.339 96 V HA 0.009 4.129 4.120 0.000 0.000 0.261 96 V C 1.209 177.295 176.094 -0.012 0.000 1.058 96 V CA -0.221 62.078 62.300 -0.003 0.000 0.897 96 V CB 0.727 32.675 31.823 0.209 0.000 1.052 96 V HN 0.030 nan 8.190 nan 0.000 0.480 97 L N 3.747 124.960 121.223 -0.017 0.000 2.023 97 L HA 0.028 4.368 4.340 0.000 0.000 0.205 97 L C 1.367 178.218 176.870 -0.031 0.000 1.073 97 L CA 1.540 56.379 54.840 -0.002 0.000 0.745 97 L CB -0.270 41.827 42.059 0.063 0.000 0.900 97 L HN 0.842 nan 8.230 nan 0.000 0.435 98 S N -2.601 113.070 115.700 -0.047 0.000 2.599 98 S HA 0.637 5.107 4.470 0.000 0.000 0.294 98 S C -0.883 173.534 174.600 -0.305 0.000 1.094 98 S CA -1.075 56.991 58.200 -0.223 0.000 0.931 98 S CB 2.094 65.189 63.200 -0.176 0.000 1.093 98 S HN 0.159 nan 8.310 nan 0.000 0.488 99 C N 2.373 121.304 119.300 -0.614 0.000 2.811 99 C HA 0.836 5.296 4.460 0.000 0.000 0.352 99 C C -2.217 172.472 174.990 -0.501 0.000 1.098 99 C CA -0.627 58.178 59.018 -0.356 0.000 1.295 99 C CB -0.438 27.206 27.740 -0.160 0.000 1.758 99 C HN 0.807 nan 8.230 nan 0.000 0.488 100 F N 3.886 123.990 119.950 0.257 0.000 2.578 100 F HA 0.676 5.203 4.527 0.000 0.000 0.311 100 F C 0.431 176.416 175.800 0.307 0.000 1.094 100 F CA -0.465 57.675 58.000 0.234 0.000 0.923 100 F CB 1.834 40.932 39.000 0.164 0.000 1.230 100 F HN 0.832 nan 8.300 nan 0.000 0.450 101 A N 3.964 127.038 122.820 0.423 0.000 2.391 101 A HA 0.650 4.970 4.320 0.000 0.000 0.316 101 A C -0.769 176.851 177.584 0.060 0.000 1.381 101 A CA -0.251 51.860 52.037 0.125 0.000 0.998 101 A CB -0.411 18.624 19.000 0.058 0.000 1.147 101 A HN 0.597 nan 8.150 nan 0.000 0.545 102 L N 1.677 122.914 121.223 0.025 0.000 2.431 102 L HA 0.557 4.897 4.340 0.000 0.000 0.260 102 L C 1.414 178.260 176.870 -0.039 0.000 1.098 102 L CA 0.258 55.106 54.840 0.012 0.000 0.800 102 L CB 1.465 43.545 42.059 0.034 0.000 1.210 102 L HN 0.765 nan 8.230 nan 0.000 0.465 103 T N -1.351 113.182 114.554 -0.034 0.000 2.847 103 T HA 0.731 5.081 4.350 0.000 0.000 0.279 103 T C 0.291 174.968 174.700 -0.039 0.000 0.984 103 T CA 0.146 62.222 62.100 -0.040 0.000 0.988 103 T CB 1.241 70.089 68.868 -0.034 0.000 1.040 103 T HN 1.273 nan 8.240 nan 0.000 0.528 104 G N 0.638 109.414 108.800 -0.038 0.000 2.582 104 G HA2 -0.182 3.778 3.960 0.000 0.000 0.222 104 G HA3 -0.182 3.778 3.960 0.000 0.000 0.222 104 G C 0.389 175.267 174.900 -0.036 0.000 1.311 104 G CA 0.350 45.430 45.100 -0.034 0.000 0.915 104 G HN 1.035 nan 8.290 nan 0.000 0.528 105 E N -0.598 119.585 120.200 -0.029 0.000 2.153 105 E HA -0.023 4.327 4.350 0.000 0.000 0.194 105 E C 1.460 178.042 176.600 -0.030 0.000 0.988 105 E CA 1.530 57.913 56.400 -0.027 0.000 0.811 105 E CB -0.088 29.599 29.700 -0.021 0.000 0.746 105 E HN 0.681 nan 8.360 nan 0.000 0.466 106 T N -0.097 114.442 114.554 -0.024 0.000 2.869 106 T HA 0.042 4.392 4.350 0.000 0.000 0.295 106 T C 0.070 174.733 174.700 -0.061 0.000 0.987 106 T CA -0.493 61.598 62.100 -0.016 0.000 1.109 106 T CB 1.204 70.085 68.868 0.022 0.000 0.932 106 T HN 0.005 nan 8.240 nan 0.000 0.518 107 D N 2.683 123.023 120.400 -0.100 0.000 2.144 107 D HA 0.136 4.777 4.640 0.000 0.000 0.207 107 D C -0.402 175.637 176.300 -0.434 0.000 0.970 107 D CA 1.541 55.369 54.000 -0.287 0.000 0.853 107 D CB 0.121 40.736 40.800 -0.308 0.000 1.007 107 D HN 0.579 nan 8.370 nan 0.000 0.469 108 Y N -0.801 119.526 120.300 0.046 0.000 2.499 108 Y HA 0.547 5.097 4.550 0.000 0.000 0.347 108 Y C -0.799 175.203 175.900 0.170 0.000 0.987 108 Y CA -1.182 56.993 58.100 0.124 0.000 1.044 108 Y CB 1.888 40.430 38.460 0.137 0.000 1.245 108 Y HN -0.237 nan 8.280 nan 0.000 0.461 109 L N 3.603 125.078 121.223 0.419 0.000 2.376 109 L HA 0.671 5.011 4.340 0.000 0.000 0.275 109 L C -2.011 175.111 176.870 0.421 0.000 0.987 109 L CA -0.514 54.560 54.840 0.390 0.000 0.828 109 L CB 0.838 43.117 42.059 0.366 0.000 1.249 109 L HN 0.488 nan 8.230 nan 0.000 0.409 110 L N 4.323 125.775 121.223 0.382 0.000 2.317 110 L HA 0.556 4.896 4.340 0.000 0.000 0.281 110 L C -0.227 176.806 176.870 0.271 0.000 1.024 110 L CA 0.032 55.052 54.840 0.300 0.000 0.810 110 L CB 1.663 43.916 42.059 0.323 0.000 1.240 110 L HN 0.622 nan 8.230 nan 0.000 0.427 111 Q N 2.226 122.110 119.800 0.140 0.000 2.348 111 Q HA 0.814 5.154 4.340 0.000 0.000 0.265 111 Q C -1.394 174.519 176.000 -0.146 0.000 0.998 111 Q CA -0.523 55.191 55.803 -0.148 0.000 0.831 111 Q CB 1.692 30.389 28.738 -0.068 0.000 1.251 111 Q HN 0.813 nan 8.270 nan 0.000 0.456 112 A N 3.709 126.375 122.820 -0.258 0.000 2.515 112 A HA 0.819 5.139 4.320 0.000 0.000 0.296 112 A C -1.788 175.458 177.584 -0.564 0.000 1.094 112 A CA -0.580 51.289 52.037 -0.280 0.000 0.718 112 A CB 1.150 20.052 19.000 -0.163 0.000 1.307 112 A HN 0.704 nan 8.150 nan 0.000 0.408 113 F N -0.050 119.482 119.950 -0.697 0.000 2.522 113 F HA 0.818 5.345 4.527 0.000 0.000 0.324 113 F C -0.553 174.617 175.800 -1.050 0.000 1.077 113 F CA -0.118 57.517 58.000 -0.608 0.000 0.944 113 F CB 2.096 40.873 39.000 -0.372 0.000 1.175 113 F HN 0.510 nan 8.300 nan 0.000 0.468 114 F N -0.895 119.090 119.950 0.058 0.000 2.692 114 F HA 0.353 4.880 4.527 0.000 0.000 0.320 114 F C 0.966 176.773 175.800 0.012 0.000 1.123 114 F CA -0.836 57.170 58.000 0.010 0.000 0.961 114 F CB 1.253 40.261 39.000 0.013 0.000 1.383 114 F HN 0.351 nan 8.300 nan 0.000 0.483 115 T N -1.041 113.641 114.554 0.213 0.000 2.809 115 T HA 0.086 4.436 4.350 0.000 0.000 0.260 115 T C -0.358 174.386 174.700 0.072 0.000 1.039 115 T CA 1.497 63.661 62.100 0.107 0.000 1.141 115 T CB -0.379 68.541 68.868 0.086 0.000 0.869 115 T HN 0.692 nan 8.240 nan 0.000 0.437 119 A N 1.379 124.269 122.820 0.117 0.000 1.915 119 A HA -0.211 4.109 4.320 0.000 0.000 0.220 119 A C 1.984 179.536 177.584 -0.053 0.000 1.198 119 A CA 2.187 54.310 52.037 0.144 0.000 0.647 119 A CB -1.166 17.942 19.000 0.180 0.000 0.825 119 A HN 0.355 nan 8.150 nan 0.000 0.456 120 F N 0.726 120.443 119.950 -0.387 0.000 2.102 120 F HA -0.151 4.376 4.527 0.000 0.000 0.298 120 F C 2.770 178.364 175.800 -0.342 0.000 1.105 120 F CA 1.919 59.503 58.000 -0.694 0.000 1.239 120 F CB -0.480 38.158 39.000 -0.602 0.000 0.991 120 F HN 0.255 nan 8.300 nan 0.000 0.474 121 S N -0.433 115.165 115.700 -0.169 0.000 2.359 121 S HA -0.274 4.196 4.470 0.000 0.000 0.223 121 S C 2.210 176.598 174.600 -0.353 0.000 1.039 121 S CA 1.813 59.854 58.200 -0.265 0.000 1.042 121 S CB -0.733 62.280 63.200 -0.311 0.000 0.915 121 S HN 0.586 nan 8.310 nan 0.000 0.439 122 H N -0.625 118.365 119.070 -0.134 0.000 2.387 122 H HA -0.049 4.508 4.556 0.000 0.000 0.299 122 H C 1.969 177.198 175.328 -0.165 0.000 1.090 122 H CA 1.514 57.494 56.048 -0.114 0.000 1.332 122 H CB -0.856 28.876 29.762 -0.051 0.000 1.386 122 H HN 0.565 nan 8.280 nan 0.000 0.516 123 F N 1.562 121.342 119.950 -0.283 0.000 2.102 123 F HA -0.187 4.340 4.527 0.000 0.000 0.298 123 F C 2.334 177.859 175.800 -0.460 0.000 1.105 123 F CA 0.942 58.712 58.000 -0.384 0.000 1.239 123 F CB -0.597 38.113 39.000 -0.484 0.000 0.991 123 F HN -0.149 nan 8.300 nan 0.000 0.474 124 V N 0.737 120.247 119.914 -0.675 0.000 2.270 124 V HA -0.292 3.828 4.120 0.000 0.000 0.245 124 V C 2.521 178.362 176.094 -0.421 0.000 1.043 124 V CA 2.010 63.925 62.300 -0.642 0.000 1.014 124 V CB -0.865 30.587 31.823 -0.617 0.000 0.645 124 V HN 0.352 nan 8.190 nan 0.000 0.447 125 L N 0.106 121.146 121.223 -0.304 0.000 2.056 125 L HA -0.137 4.203 4.340 0.000 0.000 0.207 125 L C 2.154 178.925 176.870 -0.165 0.000 1.078 125 L CA 1.556 56.287 54.840 -0.183 0.000 0.749 125 L CB -0.644 41.341 42.059 -0.124 0.000 0.901 125 L HN 0.388 nan 8.230 nan 0.000 0.433 126 D N -1.918 118.372 120.400 -0.183 0.000 2.327 126 D HA -0.017 4.623 4.640 0.000 0.000 0.205 126 D C 1.738 177.914 176.300 -0.207 0.000 0.989 126 D CA 0.780 54.698 54.000 -0.136 0.000 0.873 126 D CB 0.438 41.198 40.800 -0.066 0.000 0.955 126 D HN 0.231 nan 8.370 nan 0.000 0.515 127 T N 0.349 114.651 114.554 -0.420 0.000 3.311 127 T HA 0.066 4.416 4.350 0.000 0.000 0.239 127 T C 1.679 176.048 174.700 -0.551 0.000 0.976 127 T CA -0.300 61.465 62.100 -0.557 0.000 1.283 127 T CB -0.157 68.092 68.868 -1.031 0.000 1.113 127 T HN -0.077 nan 8.240 nan 0.000 0.392 128 L N 1.681 122.373 121.223 -0.885 0.000 1.990 128 L HA -0.019 4.321 4.340 0.000 0.000 0.213 128 L C 2.097 178.897 176.870 -0.117 0.000 1.072 128 L CA 1.909 56.457 54.840 -0.487 0.000 0.755 128 L CB -0.680 41.088 42.059 -0.484 0.000 0.889 128 L HN 0.257 nan 8.230 nan 0.000 0.432 129 L N -0.964 120.163 121.223 -0.160 0.000 2.240 129 L HA -0.086 4.255 4.340 0.000 0.000 0.211 129 L C 2.575 179.448 176.870 0.006 0.000 1.106 129 L CA 1.015 55.821 54.840 -0.056 0.000 0.793 129 L CB -0.667 41.343 42.059 -0.082 0.000 0.927 129 L HN 0.481 nan 8.230 nan 0.000 0.446 130 S N -1.820 113.872 115.700 -0.012 0.000 2.423 130 S HA -0.170 4.301 4.470 0.000 0.000 0.231 130 S C 1.172 175.849 174.600 0.129 0.000 1.014 130 S CA 0.161 58.382 58.200 0.035 0.000 0.965 130 S CB -0.620 62.577 63.200 -0.004 0.000 0.785 130 S HN 0.403 nan 8.310 nan 0.000 0.495 131 H N 3.677 122.797 119.070 0.083 0.000 3.034 131 H HA -0.020 4.536 4.556 0.000 0.000 0.324 131 H C 1.860 177.240 175.328 0.087 0.000 1.015 131 H CA 1.072 57.211 56.048 0.150 0.000 1.429 131 H CB 0.368 30.280 29.762 0.250 0.000 1.429 131 H HN 0.566 nan 8.280 nan 0.000 0.585 132 H N 3.248 122.379 119.070 0.103 0.000 2.387 132 H HA -0.091 4.465 4.556 0.000 0.000 0.299 132 H C 1.762 177.231 175.328 0.234 0.000 1.090 132 H CA 1.171 57.291 56.048 0.120 0.000 1.332 132 H CB -0.719 29.045 29.762 0.004 0.000 1.386 132 H HN 0.656 nan 8.280 nan 0.000 0.516 133 G N 1.631 110.393 108.800 -0.062 0.000 2.421 133 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 133 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 133 G C 0.630 175.494 174.900 -0.061 0.000 1.143 133 G CA 0.517 45.601 45.100 -0.027 0.000 0.784 133 G HN 0.277 nan 8.290 nan 0.000 0.541 134 V N 1.360 121.253 119.914 -0.035 0.000 2.450 134 V HA 0.038 4.158 4.120 0.000 0.000 0.281 134 V C 1.291 177.362 176.094 -0.040 0.000 1.019 134 V CA 0.385 62.614 62.300 -0.118 0.000 1.062 134 V CB 1.252 33.051 31.823 -0.039 0.000 0.979 134 V HN 0.475 nan 8.190 nan 0.000 0.477 135 Q N 2.906 122.669 119.800 -0.061 0.000 2.259 135 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 135 Q C 0.267 176.255 176.000 -0.019 0.000 0.938 135 Q CA 0.763 56.551 55.803 -0.025 0.000 0.872 135 Q CB 0.628 29.350 28.738 -0.026 0.000 0.971 135 Q HN 0.852 nan 8.270 nan 0.000 0.494 136 D N -1.495 118.888 120.400 -0.029 0.000 2.654 136 D HA 0.552 5.192 4.640 0.000 0.000 0.231 136 D C -2.040 174.257 176.300 -0.005 0.000 1.239 136 D CA -0.251 53.741 54.000 -0.013 0.000 0.790 136 D CB 2.121 42.916 40.800 -0.008 0.000 1.480 136 D HN 0.173 nan 8.370 nan 0.000 0.442 137 A N 1.928 124.755 122.820 0.012 0.000 2.449 137 A HA 0.746 5.066 4.320 0.000 0.000 0.302 137 A C -1.445 176.170 177.584 0.051 0.000 1.048 137 A CA -0.671 51.392 52.037 0.043 0.000 0.708 137 A CB 1.648 20.676 19.000 0.046 0.000 1.274 137 A HN 0.489 nan 8.150 nan 0.000 0.410 138 Q N 0.278 120.120 119.800 0.070 0.000 2.271 138 Q HA 0.702 5.043 4.340 0.000 0.000 0.268 138 Q C -1.139 174.900 176.000 0.065 0.000 1.021 138 Q CA -0.584 55.249 55.803 0.051 0.000 0.802 138 Q CB 1.898 30.648 28.738 0.019 0.000 1.282 138 Q HN 0.825 nan 8.270 nan 0.000 0.431 139 S N 1.461 117.177 115.700 0.027 0.000 2.521 139 S HA 0.801 5.271 4.470 0.000 0.000 0.295 139 S C -0.660 173.730 174.600 -0.349 0.000 1.098 139 S CA -0.720 57.474 58.200 -0.010 0.000 0.999 139 S CB 1.987 65.329 63.200 0.237 0.000 1.034 139 S HN 0.540 nan 8.310 nan 0.000 0.483 140 S N 0.959 116.479 115.700 -0.301 0.000 2.648 140 S HA 0.880 5.351 4.470 0.000 0.000 0.305 140 S C -1.392 172.985 174.600 -0.371 0.000 1.094 140 S CA -0.557 57.376 58.200 -0.446 0.000 0.983 140 S CB 0.478 63.594 63.200 -0.140 0.000 1.101 140 S HN 0.583 nan 8.310 nan 0.000 0.514 141 F N 0.435 120.375 119.950 -0.017 0.000 2.593 141 F HA 0.502 5.029 4.527 0.000 0.000 0.320 141 F C -0.251 175.559 175.800 0.016 0.000 1.060 141 F CA -1.410 56.559 58.000 -0.051 0.000 0.940 141 F CB 0.771 39.686 39.000 -0.143 0.000 1.268 141 F HN 0.125 nan 8.300 nan 0.000 0.475 142 V N 3.777 123.827 119.914 0.227 0.000 2.427 142 V HA 0.105 4.225 4.120 0.000 0.000 0.268 142 V C 0.885 177.040 176.094 0.102 0.000 1.046 142 V CA 0.021 62.415 62.300 0.157 0.000 0.970 142 V CB 0.452 32.342 31.823 0.111 0.000 1.001 142 V HN 0.739 nan 8.190 nan 0.000 0.476 143 L N 3.307 124.585 121.223 0.091 0.000 2.202 143 L HA 0.253 4.593 4.340 0.000 0.000 0.205 143 L C 1.065 177.966 176.870 0.051 0.000 1.083 143 L CA 0.895 55.773 54.840 0.063 0.000 0.790 143 L CB 0.131 42.222 42.059 0.053 0.000 0.942 143 L HN 0.615 nan 8.230 nan 0.000 0.452 144 K N 0.457 120.892 120.400 0.058 0.000 2.589 144 K HA 0.114 4.434 4.320 0.000 0.000 0.253 144 K C -1.067 175.573 176.600 0.066 0.000 0.974 144 K CA -0.424 55.895 56.287 0.053 0.000 0.835 144 K CB 1.558 34.082 32.500 0.041 0.000 1.272 144 K HN -0.156 nan 8.250 nan 0.000 0.444 145 E N 6.647 126.890 120.200 0.072 0.000 1.996 145 E HA 0.065 4.415 4.350 0.000 0.000 0.280 145 E C 0.752 177.401 176.600 0.081 0.000 1.092 145 E CA -0.435 56.021 56.400 0.092 0.000 0.862 145 E CB 0.460 30.219 29.700 0.097 0.000 1.066 145 E HN 0.539 nan 8.360 nan 0.000 0.396 146 I N 3.672 124.287 120.570 0.076 0.000 2.353 146 I HA -0.071 4.099 4.170 0.000 0.000 0.248 146 I C 0.961 177.118 176.117 0.067 0.000 1.119 146 I CA 1.374 62.709 61.300 0.059 0.000 1.417 146 I CB -0.793 37.233 38.000 0.044 0.000 1.078 146 I HN 0.506 nan 8.210 nan 0.000 0.421 147 K N 0.052 120.508 120.400 0.093 0.000 2.569 147 K HA 0.228 4.548 4.320 0.000 0.000 0.259 147 K C -1.336 175.362 176.600 0.163 0.000 0.932 147 K CA -0.509 55.836 56.287 0.097 0.000 0.833 147 K CB 1.692 34.224 32.500 0.053 0.000 1.340 147 K HN 0.062 nan 8.250 nan 0.000 0.429 148 H N 2.416 121.519 119.070 0.055 0.000 3.277 148 H HA 0.296 4.852 4.556 0.000 0.000 0.329 148 H C -2.113 173.247 175.328 0.053 0.000 1.034 148 H CA -0.057 56.032 56.048 0.069 0.000 1.530 148 H CB 1.946 31.766 29.762 0.096 0.000 1.837 148 H HN 0.687 nan 8.280 nan 0.000 0.493 149 T N 2.523 116.852 114.554 -0.376 0.000 2.900 149 T HA 0.223 4.573 4.350 0.000 0.000 0.295 149 T C 1.085 175.598 174.700 -0.311 0.000 1.044 149 T CA 0.090 62.042 62.100 -0.247 0.000 0.995 149 T CB 1.286 70.096 68.868 -0.096 0.000 1.072 149 T HN 0.675 nan 8.240 nan 0.000 0.473 150 T N 0.096 114.546 114.554 -0.172 0.000 3.081 150 T HA 0.164 4.514 4.350 0.000 0.000 0.255 150 T C 0.920 175.580 174.700 -0.065 0.000 1.113 150 T CA 0.056 62.095 62.100 -0.101 0.000 1.082 150 T CB -0.261 68.588 68.868 -0.031 0.000 0.939 150 T HN 0.601 nan 8.240 nan 0.000 0.506 151 S N 2.045 117.709 115.700 -0.060 0.000 2.505 151 S HA 0.535 5.005 4.470 0.000 0.000 0.276 151 S C 0.052 174.628 174.600 -0.040 0.000 1.274 151 S CA -0.939 57.238 58.200 -0.040 0.000 1.053 151 S CB 0.451 63.636 63.200 -0.026 0.000 0.919 151 S HN 0.382 nan 8.310 nan 0.000 0.490 152 L N 3.633 124.838 121.223 -0.030 0.000 2.439 152 L HA 0.442 4.782 4.340 0.000 0.000 0.261 152 L C -1.778 175.082 176.870 -0.018 0.000 1.153 152 L CA -2.108 52.714 54.840 -0.029 0.000 0.808 152 L CB 0.440 42.487 42.059 -0.019 0.000 1.126 152 L HN 0.504 nan 8.230 nan 0.000 0.460 153 P HA 0.194 nan 4.420 nan 0.000 0.285 153 P C -0.239 177.091 177.300 0.050 0.000 1.259 153 P CA -0.255 62.837 63.100 -0.012 0.000 0.794 153 P CB 1.354 33.023 31.700 -0.053 0.000 0.940 154 L N 1.607 122.895 121.223 0.109 0.000 2.966 154 L HA 0.193 4.533 4.340 0.000 0.000 0.262 154 L C 1.501 178.495 176.870 0.207 0.000 1.165 154 L CA -0.021 54.938 54.840 0.199 0.000 0.978 154 L CB -0.248 41.864 42.059 0.089 0.000 1.337 154 L HN 0.192 nan 8.230 nan 0.000 0.563 155 N N 0.648 119.442 118.700 0.156 0.000 2.443 155 N HA -0.175 4.565 4.740 0.000 0.000 0.184 155 N C 1.694 177.276 175.510 0.120 0.000 1.037 155 N CA 1.001 54.110 53.050 0.098 0.000 0.896 155 N CB -0.271 38.254 38.487 0.062 0.000 0.959 155 N HN 0.537 nan 8.380 nan 0.000 0.442 156 H N -0.357 118.709 119.070 -0.007 0.000 2.556 156 H HA 0.094 4.650 4.556 0.000 0.000 0.268 156 H C 1.313 176.638 175.328 -0.005 0.000 0.996 156 H CA 0.314 56.358 56.048 -0.006 0.000 1.157 156 H CB -0.436 29.321 29.762 -0.008 0.000 1.355 156 H HN 0.201 nan 8.280 nan 0.000 0.597 157 L N 0.560 121.572 121.223 -0.352 0.000 2.640 157 L HA 0.253 4.593 4.340 0.000 0.000 0.230 157 L C 0.748 177.538 176.870 -0.133 0.000 1.123 157 L CA -0.106 54.540 54.840 -0.324 0.000 0.900 157 L CB 0.235 42.107 42.059 -0.312 0.000 1.146 157 L HN 0.041 nan 8.230 nan 0.000 0.484 158 L N 0.000 121.180 121.223 -0.072 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 158 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502