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 3aoh_1_Z DATA FIRST_RESID 5 DATA SEQUENCE VKLTKAGYER LMQQLERERE RLQEATKILQ ELMESSDDYD DSGLEAAKQE DATA SEQUENCE KARIEARIDS LEDILSRAVI LEEGSGEVIG LGSVVELEDP LSGERLSVQV DATA SEQUENCE VSPAEANVLD TPMKISDASP MGKALLGHRV GDVLSLDTPK GRREFRVVAI DATA SEQUENCE HG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.107 176.094 0.021 0.000 1.182 5 V CA 0.000 62.307 62.300 0.012 0.000 1.235 5 V CB 0.000 31.828 31.823 0.009 0.000 1.184 6 K N 4.995 125.407 120.400 0.020 0.000 2.323 6 K HA 0.848 5.168 4.320 0.000 0.000 0.259 6 K C -1.330 175.291 176.600 0.035 0.000 0.947 6 K CA -0.603 55.701 56.287 0.028 0.000 0.819 6 K CB 2.596 35.108 32.500 0.020 0.000 1.109 6 K HN 0.462 nan 8.250 nan 0.000 0.429 7 L N 1.489 122.747 121.223 0.058 0.000 2.354 7 L HA 0.476 4.816 4.340 0.000 0.000 0.264 7 L C 0.261 177.177 176.870 0.076 0.000 1.008 7 L CA -0.901 53.984 54.840 0.075 0.000 0.819 7 L CB 2.444 44.580 42.059 0.130 0.000 1.339 7 L HN 0.732 nan 8.230 nan 0.000 0.420 8 T N -2.812 111.784 114.554 0.071 0.000 2.934 8 T HA 0.311 4.661 4.350 0.000 0.000 0.283 8 T C 0.768 175.518 174.700 0.083 0.000 1.005 8 T CA -0.802 61.333 62.100 0.058 0.000 1.041 8 T CB 1.680 70.573 68.868 0.042 0.000 1.042 8 T HN 0.539 nan 8.240 nan 0.000 0.505 9 K N 0.722 121.154 120.400 0.053 0.000 2.103 9 K HA -0.115 4.205 4.320 0.000 0.000 0.207 9 K C 2.498 179.147 176.600 0.081 0.000 1.048 9 K CA 1.380 57.696 56.287 0.050 0.000 0.930 9 K CB -0.564 31.941 32.500 0.007 0.000 0.716 9 K HN 0.739 nan 8.250 nan 0.000 0.444 10 A N 1.193 124.049 122.820 0.060 0.000 1.858 10 A HA -0.093 4.227 4.320 0.000 0.000 0.216 10 A C 2.450 180.075 177.584 0.069 0.000 1.190 10 A CA 1.933 54.003 52.037 0.055 0.000 0.617 10 A CB -1.320 17.701 19.000 0.036 0.000 0.827 10 A HN 0.415 nan 8.150 nan 0.000 0.443 11 G N -1.677 107.164 108.800 0.067 0.000 2.476 11 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 11 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 11 G C 1.595 176.538 174.900 0.071 0.000 1.164 11 G CA 1.363 46.495 45.100 0.053 0.000 0.768 11 G HN 0.596 nan 8.290 nan 0.000 0.560 12 Y N 1.053 121.353 120.300 -0.000 0.000 2.097 12 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 12 Y C 2.860 178.760 175.900 -0.001 0.000 1.152 12 Y CA 2.328 60.428 58.100 -0.000 0.000 1.136 12 Y CB -0.128 38.332 38.460 -0.000 0.000 0.975 12 Y HN 0.374 nan 8.280 nan 0.000 0.498 13 E N 0.086 120.468 120.200 0.303 0.000 2.070 13 E HA -0.305 4.045 4.350 0.000 0.000 0.197 13 E C 2.249 178.900 176.600 0.084 0.000 1.004 13 E CA 1.785 58.302 56.400 0.195 0.000 0.805 13 E CB -0.119 29.650 29.700 0.114 0.000 0.744 13 E HN 0.505 nan 8.360 nan 0.000 0.451 14 R N 0.101 120.629 120.500 0.046 0.000 2.080 14 R HA -0.146 4.194 4.340 0.000 0.000 0.236 14 R C 2.684 178.967 176.300 -0.027 0.000 1.137 14 R CA 1.642 57.747 56.100 0.008 0.000 0.943 14 R CB -0.516 29.786 30.300 0.003 0.000 0.846 14 R HN 0.273 nan 8.270 nan 0.000 0.431 15 L N 0.073 121.253 121.223 -0.072 0.000 2.131 15 L HA -0.166 4.174 4.340 0.000 0.000 0.210 15 L C 2.579 179.367 176.870 -0.137 0.000 1.092 15 L CA 0.749 55.516 54.840 -0.122 0.000 0.759 15 L CB -0.255 41.690 42.059 -0.189 0.000 0.903 15 L HN 0.240 nan 8.230 nan 0.000 0.435 16 M N -0.152 119.359 119.600 -0.148 0.000 2.132 16 M HA -0.209 4.271 4.480 0.000 0.000 0.263 16 M C 2.189 178.478 176.300 -0.019 0.000 1.065 16 M CA 1.830 57.081 55.300 -0.081 0.000 1.122 16 M CB -0.402 32.235 32.600 0.062 0.000 1.365 16 M HN 0.133 nan 8.290 nan 0.000 0.411 17 Q N -0.671 119.128 119.800 -0.001 0.000 2.020 17 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 17 Q C 2.239 178.233 176.000 -0.009 0.000 0.982 17 Q CA 2.081 57.887 55.803 0.004 0.000 0.838 17 Q CB -0.435 28.309 28.738 0.010 0.000 0.899 17 Q HN 0.688 nan 8.270 nan 0.000 0.423 18 Q N 0.500 120.288 119.800 -0.020 0.000 2.077 18 Q HA -0.235 4.106 4.340 0.000 0.000 0.206 18 Q C 2.163 178.148 176.000 -0.025 0.000 0.989 18 Q CA 1.337 57.127 55.803 -0.023 0.000 0.853 18 Q CB -0.145 28.575 28.738 -0.031 0.000 0.907 18 Q HN 0.307 nan 8.270 nan 0.000 0.418 19 L N 1.346 122.547 121.223 -0.035 0.000 2.013 19 L HA -0.231 4.109 4.340 0.000 0.000 0.212 19 L C 2.102 178.961 176.870 -0.018 0.000 1.073 19 L CA 1.981 56.802 54.840 -0.032 0.000 0.753 19 L CB -0.556 41.477 42.059 -0.044 0.000 0.890 19 L HN 0.206 nan 8.230 nan 0.000 0.432 20 E N -0.246 119.947 120.200 -0.011 0.000 2.058 20 E HA -0.237 4.113 4.350 0.000 0.000 0.194 20 E C 2.348 178.945 176.600 -0.004 0.000 0.997 20 E CA 1.100 57.498 56.400 -0.003 0.000 0.801 20 E CB -0.317 29.386 29.700 0.004 0.000 0.746 20 E HN 0.368 nan 8.360 nan 0.000 0.450 21 R N 1.125 121.621 120.500 -0.006 0.000 2.091 21 R HA -0.091 4.249 4.340 0.000 0.000 0.238 21 R C 2.104 178.399 176.300 -0.008 0.000 1.136 21 R CA 1.031 57.127 56.100 -0.006 0.000 0.959 21 R CB -0.453 29.843 30.300 -0.007 0.000 0.856 21 R HN 0.212 nan 8.270 nan 0.000 0.437 22 E N 0.040 120.233 120.200 -0.011 0.000 2.268 22 E HA -0.133 4.217 4.350 0.000 0.000 0.195 22 E C 1.935 178.529 176.600 -0.010 0.000 0.995 22 E CA 0.752 57.145 56.400 -0.012 0.000 0.836 22 E CB -0.089 29.602 29.700 -0.016 0.000 0.763 22 E HN 0.350 nan 8.360 nan 0.000 0.491 23 R N 0.688 121.183 120.500 -0.008 0.000 2.073 23 R HA -0.046 4.294 4.340 0.000 0.000 0.229 23 R C 2.260 178.557 176.300 -0.005 0.000 1.120 23 R CA 0.910 57.006 56.100 -0.006 0.000 0.967 23 R CB -0.035 30.262 30.300 -0.004 0.000 0.862 23 R HN 0.221 nan 8.270 nan 0.000 0.436 24 E N 0.378 120.576 120.200 -0.004 0.000 2.051 24 E HA -0.204 4.146 4.350 0.000 0.000 0.192 24 E C 2.094 178.692 176.600 -0.005 0.000 0.991 24 E CA 1.143 57.541 56.400 -0.003 0.000 0.799 24 E CB -0.031 29.668 29.700 -0.003 0.000 0.748 24 E HN 0.239 nan 8.360 nan 0.000 0.449 25 R N 0.375 120.871 120.500 -0.006 0.000 2.096 25 R HA -0.153 4.187 4.340 0.000 0.000 0.235 25 R C 2.455 178.750 176.300 -0.008 0.000 1.127 25 R CA 0.925 57.021 56.100 -0.007 0.000 0.968 25 R CB -0.321 29.974 30.300 -0.008 0.000 0.861 25 R HN 0.123 nan 8.270 nan 0.000 0.440 26 L N 0.972 122.191 121.223 -0.008 0.000 2.005 26 L HA -0.191 4.149 4.340 0.000 0.000 0.207 26 L C 2.363 179.229 176.870 -0.007 0.000 1.072 26 L CA 1.837 56.672 54.840 -0.008 0.000 0.744 26 L CB -0.629 41.425 42.059 -0.008 0.000 0.895 26 L HN 0.166 nan 8.230 nan 0.000 0.433 27 Q N -0.609 119.188 119.800 -0.005 0.000 2.135 27 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 27 Q C 2.012 178.010 176.000 -0.005 0.000 0.981 27 Q CA 2.257 58.057 55.803 -0.004 0.000 0.856 27 Q CB -0.093 28.643 28.738 -0.003 0.000 0.902 27 Q HN 0.714 nan 8.270 nan 0.000 0.425 28 E N -0.107 120.090 120.200 -0.005 0.000 2.028 28 E HA -0.155 4.195 4.350 0.000 0.000 0.190 28 E C 2.014 178.610 176.600 -0.007 0.000 0.984 28 E CA 0.803 57.200 56.400 -0.005 0.000 0.800 28 E CB -0.203 29.494 29.700 -0.005 0.000 0.758 28 E HN 0.470 nan 8.360 nan 0.000 0.448 29 A N 1.058 123.873 122.820 -0.008 0.000 1.948 29 A HA -0.250 4.070 4.320 0.000 0.000 0.220 29 A C 2.369 179.946 177.584 -0.011 0.000 1.177 29 A CA 2.204 54.235 52.037 -0.011 0.000 0.636 29 A CB -1.051 17.942 19.000 -0.012 0.000 0.815 29 A HN 0.208 nan 8.150 nan 0.000 0.449 30 T N -0.304 114.244 114.554 -0.009 0.000 2.643 30 T HA -0.162 4.188 4.350 0.000 0.000 0.264 30 T C 1.996 176.691 174.700 -0.008 0.000 1.045 30 T CA 1.601 63.695 62.100 -0.009 0.000 1.155 30 T CB -0.272 68.592 68.868 -0.007 0.000 0.863 30 T HN 0.668 nan 8.240 nan 0.000 0.420 31 K N 1.140 121.537 120.400 -0.006 0.000 2.032 31 K HA -0.219 4.101 4.320 0.000 0.000 0.218 31 K C 2.200 178.796 176.600 -0.006 0.000 1.054 31 K CA 1.943 58.227 56.287 -0.004 0.000 0.941 31 K CB -0.665 31.833 32.500 -0.003 0.000 0.720 31 K HN 0.360 nan 8.250 nan 0.000 0.449 32 I N 0.940 121.505 120.570 -0.008 0.000 2.068 32 I HA -0.364 3.806 4.170 0.000 0.000 0.238 32 I C 2.621 178.730 176.117 -0.015 0.000 1.046 32 I CA 1.318 62.611 61.300 -0.011 0.000 1.306 32 I CB -0.581 37.411 38.000 -0.013 0.000 1.023 32 I HN 0.244 nan 8.210 nan 0.000 0.399 33 L N 0.753 121.965 121.223 -0.018 0.000 1.965 33 L HA -0.356 3.984 4.340 0.000 0.000 0.226 33 L C 2.753 179.612 176.870 -0.018 0.000 1.083 33 L CA 2.526 57.352 54.840 -0.024 0.000 0.790 33 L CB -0.937 41.109 42.059 -0.021 0.000 0.898 33 L HN 0.364 nan 8.230 nan 0.000 0.439 34 Q N -1.124 118.670 119.800 -0.010 0.000 2.165 34 Q HA -0.330 4.010 4.340 0.000 0.000 0.215 34 Q C 2.035 178.035 176.000 0.001 0.000 1.010 34 Q CA 2.539 58.340 55.803 -0.002 0.000 0.896 34 Q CB -0.278 28.460 28.738 -0.001 0.000 0.956 34 Q HN 0.584 nan 8.270 nan 0.000 0.413 35 E N 0.282 120.481 120.200 -0.001 0.000 2.023 35 E HA -0.206 4.144 4.350 0.000 0.000 0.196 35 E C 2.205 178.808 176.600 0.004 0.000 1.003 35 E CA 1.567 57.969 56.400 0.002 0.000 0.809 35 E CB -0.450 29.250 29.700 -0.001 0.000 0.755 35 E HN 0.485 nan 8.360 nan 0.000 0.449 36 L N 0.134 121.353 121.223 -0.008 0.000 1.956 36 L HA -0.252 4.088 4.340 0.000 0.000 0.216 36 L C 2.861 179.731 176.870 -0.000 0.000 1.073 36 L CA 1.547 56.377 54.840 -0.016 0.000 0.762 36 L CB -0.581 41.450 42.059 -0.047 0.000 0.889 36 L HN 0.160 nan 8.230 nan 0.000 0.433 37 M N -0.782 118.813 119.600 -0.009 0.000 2.192 37 M HA -0.246 4.234 4.480 0.000 0.000 0.259 37 M C 2.180 178.527 176.300 0.079 0.000 1.071 37 M CA 1.665 56.986 55.300 0.036 0.000 1.082 37 M CB -0.330 32.286 32.600 0.027 0.000 1.373 37 M HN 0.248 nan 8.290 nan 0.000 0.408 38 E N -0.419 119.809 120.200 0.047 0.000 2.152 38 E HA -0.115 4.235 4.350 0.000 0.000 0.192 38 E C 2.126 178.756 176.600 0.050 0.000 0.983 38 E CA 1.491 57.917 56.400 0.044 0.000 0.818 38 E CB -0.100 29.616 29.700 0.026 0.000 0.758 38 E HN 0.621 nan 8.360 nan 0.000 0.467 39 S N 0.601 116.331 115.700 0.051 0.000 2.348 39 S HA -0.160 4.310 4.470 0.000 0.000 0.221 39 S C 1.523 176.168 174.600 0.075 0.000 1.033 39 S CA 1.124 59.355 58.200 0.052 0.000 1.010 39 S CB -0.203 63.023 63.200 0.044 0.000 0.891 39 S HN 0.107 nan 8.310 nan 0.000 0.442 40 S N 1.384 117.165 115.700 0.134 0.000 3.011 40 S HA -0.156 4.314 4.470 0.000 0.000 0.278 40 S C -0.300 174.364 174.600 0.106 0.000 1.300 40 S CA 1.285 59.581 58.200 0.160 0.000 1.248 40 S CB -1.887 61.356 63.200 0.072 0.000 1.517 40 S HN 1.013 nan 8.310 nan 0.000 0.685 41 D N 0.759 121.215 120.400 0.093 0.000 2.381 41 D HA 0.502 5.142 4.640 0.000 0.000 0.235 41 D C -0.258 176.091 176.300 0.081 0.000 1.068 41 D CA -0.133 53.905 54.000 0.063 0.000 0.832 41 D CB 1.124 41.947 40.800 0.038 0.000 1.101 41 D HN 0.155 nan 8.370 nan 0.000 0.515 42 D N 1.234 121.685 120.400 0.085 0.000 3.241 42 D HA -0.246 4.394 4.640 0.000 0.000 0.248 42 D C -0.932 175.453 176.300 0.142 0.000 1.093 42 D CA 0.291 54.345 54.000 0.089 0.000 0.940 42 D CB -1.355 39.477 40.800 0.052 0.000 0.980 42 D HN 0.492 nan 8.370 nan 0.000 0.421 43 Y N 1.575 121.875 120.300 -0.001 0.000 3.109 43 Y HA 0.112 4.662 4.550 0.000 0.000 0.211 43 Y C 1.259 177.158 175.900 -0.001 0.000 0.890 43 Y CA 1.402 59.502 58.100 -0.001 0.000 0.914 43 Y CB -0.073 38.387 38.460 -0.001 0.000 1.096 43 Y HN 0.211 nan 8.280 nan 0.000 0.495 44 D N 2.573 123.123 120.400 0.250 0.000 7.704 44 D HA -0.196 4.444 4.640 0.000 0.000 0.173 44 D C -0.668 175.657 176.300 0.040 0.000 1.279 44 D CA 1.225 55.288 54.000 0.106 0.000 0.871 44 D CB -0.717 40.150 40.800 0.112 0.000 1.624 44 D HN 0.383 nan 8.370 nan 0.000 0.916 45 D N -1.715 118.681 120.400 -0.008 0.000 2.779 45 D HA 0.015 4.655 4.640 0.000 0.000 0.331 45 D C 0.933 177.213 176.300 -0.032 0.000 1.331 45 D CA -0.149 53.845 54.000 -0.011 0.000 0.866 45 D CB 0.730 41.529 40.800 -0.002 0.000 1.409 45 D HN 0.058 nan 8.370 nan 0.000 0.486 46 S N -0.590 115.095 115.700 -0.024 0.000 2.469 46 S HA -0.040 4.430 4.470 0.000 0.000 0.238 46 S C 1.913 176.488 174.600 -0.041 0.000 0.998 46 S CA 1.716 59.899 58.200 -0.029 0.000 0.957 46 S CB -0.528 62.660 63.200 -0.019 0.000 0.764 46 S HN 0.555 nan 8.310 nan 0.000 0.514 47 G N 2.424 111.196 108.800 -0.046 0.000 2.574 47 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 47 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 47 G C 1.386 176.238 174.900 -0.079 0.000 1.173 47 G CA 1.270 46.337 45.100 -0.056 0.000 0.772 47 G HN 0.460 nan 8.290 nan 0.000 0.585 48 L N 0.104 121.256 121.223 -0.118 0.000 2.084 48 L HA 0.089 4.429 4.340 0.000 0.000 0.202 48 L C 2.853 179.668 176.870 -0.092 0.000 1.074 48 L CA 1.271 56.030 54.840 -0.136 0.000 0.757 48 L CB -1.037 40.882 42.059 -0.233 0.000 0.918 48 L HN 0.203 nan 8.230 nan 0.000 0.444 49 E N 0.097 120.251 120.200 -0.077 0.000 2.153 49 E HA -0.123 4.227 4.350 0.000 0.000 0.194 49 E C 2.147 178.722 176.600 -0.040 0.000 0.988 49 E CA 1.157 57.525 56.400 -0.052 0.000 0.811 49 E CB -0.131 29.544 29.700 -0.041 0.000 0.746 49 E HN 0.399 nan 8.360 nan 0.000 0.466 50 A N 1.536 124.332 122.820 -0.040 0.000 1.840 50 A HA 0.014 4.334 4.320 0.000 0.000 0.214 50 A C 2.459 180.025 177.584 -0.031 0.000 1.198 50 A CA 1.931 53.950 52.037 -0.030 0.000 0.608 50 A CB -0.858 18.126 19.000 -0.027 0.000 0.839 50 A HN 0.260 nan 8.150 nan 0.000 0.443 51 A N 0.079 122.877 122.820 -0.037 0.000 1.903 51 A HA -0.252 4.068 4.320 0.000 0.000 0.219 51 A C 2.131 179.696 177.584 -0.032 0.000 1.191 51 A CA 2.147 54.163 52.037 -0.034 0.000 0.638 51 A CB -0.565 18.410 19.000 -0.041 0.000 0.823 51 A HN 0.575 nan 8.150 nan 0.000 0.451 52 K N -0.973 119.404 120.400 -0.038 0.000 2.001 52 K HA -0.200 4.120 4.320 0.000 0.000 0.208 52 K C 2.444 179.029 176.600 -0.025 0.000 1.048 52 K CA 1.494 57.761 56.287 -0.033 0.000 0.932 52 K CB -0.270 32.207 32.500 -0.038 0.000 0.715 52 K HN 0.700 nan 8.250 nan 0.000 0.437 53 Q N 1.027 120.811 119.800 -0.025 0.000 2.135 53 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 53 Q C 1.807 177.796 176.000 -0.018 0.000 0.981 53 Q CA 1.442 57.232 55.803 -0.020 0.000 0.856 53 Q CB 0.188 28.914 28.738 -0.020 0.000 0.902 53 Q HN 0.229 nan 8.270 nan 0.000 0.425 54 E N 0.794 120.983 120.200 -0.019 0.000 2.028 54 E HA -0.193 4.157 4.350 0.000 0.000 0.191 54 E C 1.847 178.437 176.600 -0.015 0.000 0.988 54 E CA 1.033 57.424 56.400 -0.016 0.000 0.799 54 E CB -0.282 29.408 29.700 -0.016 0.000 0.755 54 E HN 0.363 nan 8.360 nan 0.000 0.447 55 K N 0.827 121.217 120.400 -0.016 0.000 2.074 55 K HA -0.190 4.130 4.320 0.000 0.000 0.209 55 K C 2.059 178.650 176.600 -0.014 0.000 1.048 55 K CA 1.418 57.696 56.287 -0.015 0.000 0.926 55 K CB -0.075 32.416 32.500 -0.016 0.000 0.713 55 K HN 0.062 nan 8.250 nan 0.000 0.444 56 A N 1.572 124.384 122.820 -0.014 0.000 1.845 56 A HA -0.191 4.129 4.320 0.000 0.000 0.215 56 A C 2.163 179.740 177.584 -0.013 0.000 1.195 56 A CA 1.631 53.660 52.037 -0.013 0.000 0.616 56 A CB -0.724 18.268 19.000 -0.013 0.000 0.832 56 A HN 0.434 nan 8.150 nan 0.000 0.443 57 R N -0.769 119.723 120.500 -0.013 0.000 2.133 57 R HA -0.213 4.127 4.340 0.000 0.000 0.247 57 R C 1.749 178.042 176.300 -0.013 0.000 1.151 57 R CA 1.965 58.057 56.100 -0.012 0.000 0.971 57 R CB -0.468 29.825 30.300 -0.012 0.000 0.866 57 R HN 0.472 nan 8.270 nan 0.000 0.447 58 I N 1.062 121.624 120.570 -0.013 0.000 2.130 58 I HA -0.214 3.956 4.170 0.000 0.000 0.234 58 I C 2.086 178.195 176.117 -0.013 0.000 1.067 58 I CA 1.559 62.852 61.300 -0.013 0.000 1.339 58 I CB -0.648 37.344 38.000 -0.012 0.000 1.073 58 I HN 0.159 nan 8.210 nan 0.000 0.405 59 E N 0.651 120.844 120.200 -0.012 0.000 2.164 59 E HA -0.348 4.002 4.350 0.000 0.000 0.206 59 E C 2.215 178.808 176.600 -0.013 0.000 1.032 59 E CA 1.611 58.004 56.400 -0.012 0.000 0.832 59 E CB -0.466 29.228 29.700 -0.011 0.000 0.742 59 E HN 0.565 nan 8.360 nan 0.000 0.460 60 A N 1.510 124.323 122.820 -0.013 0.000 1.865 60 A HA -0.246 4.074 4.320 0.000 0.000 0.217 60 A C 2.100 179.674 177.584 -0.015 0.000 1.191 60 A CA 1.854 53.883 52.037 -0.013 0.000 0.623 60 A CB -0.541 18.452 19.000 -0.012 0.000 0.826 60 A HN 0.125 nan 8.150 nan 0.000 0.444 61 R N -0.838 119.652 120.500 -0.016 0.000 2.117 61 R HA -0.154 4.186 4.340 0.000 0.000 0.243 61 R C 1.838 178.124 176.300 -0.022 0.000 1.143 61 R CA 1.587 57.676 56.100 -0.019 0.000 0.968 61 R CB -0.631 29.658 30.300 -0.018 0.000 0.863 61 R HN 0.483 nan 8.270 nan 0.000 0.444 62 I N 1.218 121.776 120.570 -0.020 0.000 2.179 62 I HA -0.252 3.918 4.170 0.000 0.000 0.242 62 I C 1.913 178.017 176.117 -0.022 0.000 1.088 62 I CA 1.576 62.863 61.300 -0.021 0.000 1.357 62 I CB -0.527 37.463 38.000 -0.017 0.000 1.051 62 I HN 0.084 nan 8.210 nan 0.000 0.409 63 D N -0.213 120.176 120.400 -0.018 0.000 2.149 63 D HA -0.163 4.477 4.640 0.000 0.000 0.198 63 D C 2.380 178.668 176.300 -0.021 0.000 0.990 63 D CA 1.348 55.338 54.000 -0.017 0.000 0.839 63 D CB 0.043 40.835 40.800 -0.013 0.000 0.948 63 D HN 0.209 nan 8.370 nan 0.000 0.460 64 S N -0.234 115.453 115.700 -0.023 0.000 2.368 64 S HA -0.025 4.445 4.470 0.000 0.000 0.224 64 S C 2.108 176.687 174.600 -0.036 0.000 1.029 64 S CA 0.455 58.639 58.200 -0.026 0.000 0.988 64 S CB 0.013 63.198 63.200 -0.025 0.000 0.838 64 S HN 0.242 nan 8.310 nan 0.000 0.462 65 L N 0.802 122.000 121.223 -0.042 0.000 2.156 65 L HA -0.029 4.311 4.340 0.000 0.000 0.208 65 L C 2.359 179.189 176.870 -0.066 0.000 1.095 65 L CA 1.069 55.872 54.840 -0.061 0.000 0.770 65 L CB -0.499 41.523 42.059 -0.061 0.000 0.914 65 L HN 0.361 nan 8.230 nan 0.000 0.439 66 E N -0.068 120.105 120.200 -0.045 0.000 2.072 66 E HA -0.215 4.135 4.350 0.000 0.000 0.190 66 E C 1.587 178.168 176.600 -0.030 0.000 0.982 66 E CA 1.046 57.424 56.400 -0.035 0.000 0.803 66 E CB 0.035 29.722 29.700 -0.021 0.000 0.755 66 E HN 0.339 nan 8.360 nan 0.000 0.453 67 D N 0.935 121.318 120.400 -0.027 0.000 2.088 67 D HA -0.175 4.465 4.640 0.000 0.000 0.191 67 D C 1.883 178.168 176.300 -0.025 0.000 0.992 67 D CA 1.080 55.068 54.000 -0.020 0.000 0.831 67 D CB -0.063 40.726 40.800 -0.018 0.000 0.973 67 D HN -0.026 nan 8.370 nan 0.000 0.447 68 I N 0.607 121.155 120.570 -0.037 0.000 2.151 68 I HA -0.238 3.932 4.170 0.000 0.000 0.243 68 I C 2.570 178.651 176.117 -0.059 0.000 1.080 68 I CA 0.946 62.220 61.300 -0.044 0.000 1.339 68 I CB -1.283 36.683 38.000 -0.057 0.000 1.039 68 I HN 0.208 nan 8.210 nan 0.000 0.409 69 L N 0.757 121.923 121.223 -0.096 0.000 2.376 69 L HA -0.122 4.218 4.340 0.000 0.000 0.219 69 L C 2.605 179.465 176.870 -0.017 0.000 1.133 69 L CA 1.095 55.856 54.840 -0.132 0.000 0.816 69 L CB -0.407 41.520 42.059 -0.221 0.000 0.933 69 L HN 0.359 nan 8.230 nan 0.000 0.449 70 S N 0.935 116.632 115.700 -0.005 0.000 2.461 70 S HA -0.104 4.366 4.470 0.000 0.000 0.228 70 S C 1.159 175.779 174.600 0.033 0.000 1.005 70 S CA 0.263 58.475 58.200 0.021 0.000 0.942 70 S CB -0.006 63.199 63.200 0.009 0.000 0.776 70 S HN 0.535 nan 8.310 nan 0.000 0.514 71 R N 0.687 121.204 120.500 0.028 0.000 2.583 71 R HA 0.703 5.043 4.340 0.000 0.000 0.329 71 R C -0.522 175.800 176.300 0.036 0.000 1.166 71 R CA -0.103 56.017 56.100 0.033 0.000 1.264 71 R CB -0.549 29.762 30.300 0.019 0.000 1.324 71 R HN 0.229 nan 8.270 nan 0.000 0.684 72 A N 0.623 123.478 122.820 0.059 0.000 2.312 72 A HA 0.761 5.081 4.320 0.000 0.000 0.326 72 A C -0.124 177.508 177.584 0.080 0.000 1.172 72 A CA -0.730 51.345 52.037 0.063 0.000 0.821 72 A CB 1.040 20.080 19.000 0.067 0.000 1.166 72 A HN 0.163 nan 8.150 nan 0.000 0.493 73 V N 2.048 121.996 119.914 0.056 0.000 2.863 73 V HA 0.442 4.562 4.120 0.000 0.000 0.307 73 V C -0.253 175.873 176.094 0.054 0.000 1.061 73 V CA -0.641 61.686 62.300 0.046 0.000 1.024 73 V CB 1.350 33.190 31.823 0.028 0.000 1.049 73 V HN 0.638 nan 8.190 nan 0.000 0.471 74 I N 3.571 124.164 120.570 0.038 0.000 2.420 74 I HA 0.379 4.549 4.170 0.000 0.000 0.282 74 I C -0.698 175.430 176.117 0.018 0.000 1.019 74 I CA -0.675 60.645 61.300 0.034 0.000 1.130 74 I CB 1.006 39.017 38.000 0.018 0.000 1.262 74 I HN 0.402 nan 8.210 nan 0.000 0.454 75 L N 6.143 127.378 121.223 0.020 0.000 2.282 75 L HA 0.244 4.584 4.340 0.000 0.000 0.287 75 L C 1.061 177.938 176.870 0.011 0.000 1.075 75 L CA 0.087 54.935 54.840 0.013 0.000 0.839 75 L CB 0.211 42.277 42.059 0.013 0.000 1.219 75 L HN 0.492 nan 8.230 nan 0.000 0.434 76 E N 6.110 126.314 120.200 0.007 0.000 1.856 76 E HA 0.056 4.406 4.350 0.000 0.000 0.263 76 E C -0.722 175.881 176.600 0.006 0.000 1.137 76 E CA -0.144 56.259 56.400 0.006 0.000 1.007 76 E CB 0.360 30.060 29.700 0.001 0.000 1.117 76 E HN 0.739 nan 8.360 nan 0.000 0.438 77 E N 2.746 122.951 120.200 0.009 0.000 2.914 77 E HA 0.335 4.685 4.350 0.000 0.000 0.246 77 E C 0.079 176.686 176.600 0.012 0.000 1.146 77 E CA -0.764 55.641 56.400 0.008 0.000 0.803 77 E CB 0.611 30.315 29.700 0.006 0.000 1.409 77 E HN 0.374 nan 8.360 nan 0.000 0.392 78 G N 1.287 110.096 108.800 0.014 0.000 2.683 78 G HA2 -0.082 3.878 3.960 0.000 0.000 0.213 78 G HA3 -0.082 3.878 3.960 0.000 0.000 0.213 78 G C 0.522 175.436 174.900 0.023 0.000 1.142 78 G CA -0.032 45.080 45.100 0.021 0.000 0.793 78 G HN 0.403 nan 8.290 nan 0.000 0.534 79 S N 0.182 115.892 115.700 0.017 0.000 2.528 79 S HA 0.669 5.139 4.470 0.000 0.000 0.303 79 S C 0.108 174.715 174.600 0.011 0.000 1.123 79 S CA -0.129 58.081 58.200 0.016 0.000 1.138 79 S CB 0.303 63.511 63.200 0.014 0.000 0.984 79 S HN 0.547 nan 8.310 nan 0.000 0.474 80 G N 2.168 110.974 108.800 0.010 0.000 2.682 80 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 80 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 80 G C -0.289 174.613 174.900 0.002 0.000 1.425 80 G CA -0.389 44.714 45.100 0.004 0.000 0.807 80 G HN 0.408 nan 8.290 nan 0.000 0.482 81 E N -1.040 119.159 120.200 -0.001 0.000 2.367 81 E HA 0.200 4.550 4.350 0.000 0.000 0.204 81 E C 0.894 177.491 176.600 -0.006 0.000 0.840 81 E CA 0.301 56.699 56.400 -0.003 0.000 1.051 81 E CB 1.058 30.758 29.700 -0.001 0.000 1.051 81 E HN 0.195 nan 8.360 nan 0.000 0.509 82 V N 2.163 122.072 119.914 -0.007 0.000 2.743 82 V HA 0.211 4.331 4.120 0.000 0.000 0.301 82 V C 0.717 176.809 176.094 -0.004 0.000 1.057 82 V CA -0.463 61.833 62.300 -0.007 0.000 1.006 82 V CB 1.387 33.197 31.823 -0.022 0.000 1.024 82 V HN 0.091 nan 8.190 nan 0.000 0.473 83 I N 3.739 124.314 120.570 0.009 0.000 2.581 83 I HA 0.319 4.489 4.170 0.000 0.000 0.285 83 I C 0.939 177.060 176.117 0.006 0.000 1.129 83 I CA 0.892 62.200 61.300 0.013 0.000 1.397 83 I CB -0.057 37.967 38.000 0.040 0.000 1.399 83 I HN 0.767 nan 8.210 nan 0.000 0.537 84 G N 6.397 115.198 108.800 0.002 0.000 3.105 84 G HA2 0.503 4.463 3.960 0.000 0.000 0.277 84 G HA3 0.503 4.463 3.960 0.000 0.000 0.277 84 G C -0.806 174.096 174.900 0.004 0.000 1.375 84 G CA -0.863 44.237 45.100 0.001 0.000 0.962 84 G HN 0.280 nan 8.290 nan 0.000 0.541 85 L N 0.992 122.218 121.223 0.004 0.000 2.455 85 L HA 0.351 4.691 4.340 0.000 0.000 0.272 85 L C 1.599 178.474 176.870 0.008 0.000 1.174 85 L CA 2.095 56.939 54.840 0.006 0.000 0.869 85 L CB 0.520 42.584 42.059 0.007 0.000 1.130 85 L HN 1.305 nan 8.230 nan 0.000 0.474 86 G N 2.772 111.577 108.800 0.009 0.000 2.213 86 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 86 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 86 G C 0.392 175.299 174.900 0.012 0.000 0.991 86 G CA 0.128 45.236 45.100 0.013 0.000 0.629 86 G HN 0.567 nan 8.290 nan 0.000 0.517 87 S N 0.222 115.925 115.700 0.006 0.000 2.549 87 S HA 0.475 4.945 4.470 0.000 0.000 0.279 87 S C 0.410 175.008 174.600 -0.003 0.000 1.321 87 S CA -0.043 58.158 58.200 0.000 0.000 1.054 87 S CB 2.072 65.269 63.200 -0.005 0.000 0.899 87 S HN 0.787 nan 8.310 nan 0.000 0.497 88 V N 4.792 124.703 119.914 -0.005 0.000 2.333 88 V HA 0.334 4.454 4.120 0.000 0.000 0.274 88 V C 0.118 176.181 176.094 -0.051 0.000 1.028 88 V CA -0.549 61.749 62.300 -0.004 0.000 0.851 88 V CB 0.831 32.680 31.823 0.044 0.000 1.000 88 V HN 0.665 nan 8.190 nan 0.000 0.456 89 V N 4.303 124.189 119.914 -0.046 0.000 2.975 89 V HA 0.567 4.687 4.120 0.000 0.000 0.318 89 V C -0.154 175.908 176.094 -0.054 0.000 1.077 89 V CA -0.752 61.507 62.300 -0.069 0.000 1.000 89 V CB 2.204 33.998 31.823 -0.049 0.000 1.066 89 V HN 0.904 nan 8.190 nan 0.000 0.452 90 E N 2.361 122.528 120.200 -0.055 0.000 2.260 90 E HA 0.599 4.949 4.350 0.000 0.000 0.266 90 E C -1.736 174.866 176.600 0.003 0.000 0.887 90 E CA -0.489 55.901 56.400 -0.016 0.000 0.777 90 E CB 2.162 31.869 29.700 0.011 0.000 1.205 90 E HN 0.469 nan 8.360 nan 0.000 0.414 91 L N 2.236 123.467 121.223 0.015 0.000 2.341 91 L HA 0.498 4.838 4.340 0.000 0.000 0.278 91 L C -0.151 176.847 176.870 0.214 0.000 1.005 91 L CA -0.734 54.162 54.840 0.094 0.000 0.818 91 L CB 1.789 43.856 42.059 0.012 0.000 1.259 91 L HN 0.499 nan 8.230 nan 0.000 0.418 92 E N 1.869 122.208 120.200 0.232 0.000 2.179 92 E HA 0.180 4.530 4.350 0.000 0.000 0.275 92 E C -1.385 175.307 176.600 0.153 0.000 0.945 92 E CA -0.768 55.746 56.400 0.191 0.000 0.792 92 E CB 1.887 31.639 29.700 0.085 0.000 1.125 92 E HN 0.603 nan 8.360 nan 0.000 0.397 93 D N 5.303 125.733 120.400 0.050 0.000 2.317 93 D HA 0.145 4.785 4.640 0.000 0.000 0.252 93 D C -1.783 174.401 176.300 -0.192 0.000 1.174 93 D CA -2.135 51.660 54.000 -0.343 0.000 0.866 93 D CB 1.561 42.156 40.800 -0.342 0.000 1.127 93 D HN 0.225 nan 8.370 nan 0.000 0.467 94 P HA -0.224 nan 4.420 nan 0.000 0.217 94 P C 1.289 178.531 177.300 -0.095 0.000 1.158 94 P CA 1.322 64.349 63.100 -0.121 0.000 0.887 94 P CB 0.149 31.771 31.700 -0.129 0.000 0.792 95 L N -0.726 120.425 121.223 -0.119 0.000 1.950 95 L HA -0.126 4.214 4.340 0.000 0.000 0.210 95 L C 2.453 179.290 176.870 -0.055 0.000 1.079 95 L CA 2.322 57.112 54.840 -0.082 0.000 0.754 95 L CB -1.653 40.352 42.059 -0.091 0.000 0.889 95 L HN 0.037 nan 8.230 nan 0.000 0.433 96 S N -0.345 115.323 115.700 -0.054 0.000 2.561 96 S HA 0.092 4.562 4.470 0.000 0.000 0.225 96 S C 1.547 176.143 174.600 -0.007 0.000 0.977 96 S CA 0.338 58.525 58.200 -0.022 0.000 0.926 96 S CB -0.066 63.130 63.200 -0.007 0.000 0.769 96 S HN 0.657 nan 8.310 nan 0.000 0.533 97 G N 0.762 109.554 108.800 -0.013 0.000 2.179 97 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 97 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 97 G C -0.187 174.734 174.900 0.034 0.000 1.010 97 G CA 0.323 45.427 45.100 0.007 0.000 0.736 97 G HN 0.582 nan 8.290 nan 0.000 0.513 98 E N -0.347 119.886 120.200 0.055 0.000 2.344 98 E HA 0.556 4.906 4.350 0.000 0.000 0.270 98 E C 0.677 177.349 176.600 0.119 0.000 1.021 98 E CA -0.385 56.069 56.400 0.090 0.000 0.887 98 E CB 0.364 30.139 29.700 0.124 0.000 0.997 98 E HN 0.238 nan 8.360 nan 0.000 0.429 99 R N 3.196 123.746 120.500 0.084 0.000 2.207 99 R HA 0.385 4.725 4.340 0.000 0.000 0.334 99 R C -1.309 175.025 176.300 0.057 0.000 1.013 99 R CA -0.791 55.355 56.100 0.076 0.000 0.858 99 R CB 0.302 30.634 30.300 0.055 0.000 1.094 99 R HN 0.397 nan 8.270 nan 0.000 0.457 100 L N 2.301 123.551 121.223 0.044 0.000 2.305 100 L HA 0.550 4.890 4.340 0.000 0.000 0.284 100 L C -0.698 176.157 176.870 -0.024 0.000 1.013 100 L CA 0.078 54.908 54.840 -0.017 0.000 0.819 100 L CB 1.957 43.950 42.059 -0.110 0.000 1.227 100 L HN 0.553 nan 8.230 nan 0.000 0.417 101 S N 4.161 119.851 115.700 -0.017 0.000 2.437 101 S HA 0.877 5.347 4.470 0.000 0.000 0.305 101 S C -0.873 173.713 174.600 -0.024 0.000 1.109 101 S CA -0.379 57.818 58.200 -0.006 0.000 1.099 101 S CB 0.818 64.028 63.200 0.016 0.000 1.004 101 S HN 0.573 nan 8.310 nan 0.000 0.475 102 V N 4.031 123.928 119.914 -0.028 0.000 3.188 102 V HA 0.608 4.728 4.120 0.000 0.000 0.305 102 V C -1.135 174.947 176.094 -0.020 0.000 1.232 102 V CA -0.700 61.580 62.300 -0.034 0.000 1.043 102 V CB 2.484 34.270 31.823 -0.062 0.000 1.068 102 V HN 0.867 nan 8.190 nan 0.000 0.439 103 Q N 1.201 120.991 119.800 -0.016 0.000 2.269 103 Q HA 0.551 4.891 4.340 0.000 0.000 0.263 103 Q C -1.904 174.091 176.000 -0.009 0.000 0.983 103 Q CA -0.376 55.422 55.803 -0.007 0.000 0.777 103 Q CB 2.246 30.986 28.738 0.003 0.000 1.273 103 Q HN 0.568 nan 8.270 nan 0.000 0.440 104 V N 4.520 124.429 119.914 -0.007 0.000 2.508 104 V HA 0.363 4.483 4.120 0.000 0.000 0.281 104 V C 0.256 176.350 176.094 -0.000 0.000 1.041 104 V CA 0.002 62.299 62.300 -0.005 0.000 1.016 104 V CB 0.872 32.695 31.823 -0.001 0.000 0.984 104 V HN 0.577 nan 8.190 nan 0.000 0.478 105 V N 2.132 122.046 119.914 -0.001 0.000 3.181 105 V HA 0.697 4.817 4.120 0.000 0.000 0.308 105 V C -0.083 176.012 176.094 0.000 0.000 1.214 105 V CA -0.847 61.454 62.300 0.002 0.000 1.053 105 V CB 1.987 33.811 31.823 0.002 0.000 1.069 105 V HN 0.623 nan 8.190 nan 0.000 0.441 106 S N 2.310 118.011 115.700 0.002 0.000 2.568 106 S HA 0.242 4.712 4.470 0.000 0.000 0.282 106 S C -1.669 172.928 174.600 -0.005 0.000 1.338 106 S CA 0.082 58.282 58.200 -0.000 0.000 1.045 106 S CB 0.825 64.026 63.200 0.002 0.000 0.873 106 S HN 0.839 nan 8.310 nan 0.000 0.516 107 P HA -0.243 nan 4.420 nan 0.000 0.220 107 P C 1.238 178.530 177.300 -0.012 0.000 1.155 107 P CA 1.832 64.927 63.100 -0.009 0.000 0.880 107 P CB 0.013 31.708 31.700 -0.008 0.000 0.790 108 A N -0.766 122.045 122.820 -0.015 0.000 2.067 108 A HA -0.185 4.135 4.320 0.000 0.000 0.219 108 A C 1.940 179.511 177.584 -0.021 0.000 1.158 108 A CA 1.422 53.446 52.037 -0.022 0.000 0.661 108 A CB -0.881 18.101 19.000 -0.030 0.000 0.801 108 A HN 0.246 nan 8.150 nan 0.000 0.452 109 E N -0.175 120.016 120.200 -0.015 0.000 2.474 109 E HA 0.289 4.639 4.350 0.000 0.000 0.194 109 E C 0.759 177.354 176.600 -0.009 0.000 1.041 109 E CA 0.033 56.426 56.400 -0.011 0.000 0.874 109 E CB 0.029 29.727 29.700 -0.003 0.000 0.914 109 E HN 0.595 nan 8.360 nan 0.000 0.498 110 A N 2.100 124.914 122.820 -0.010 0.000 2.587 110 A HA 0.059 4.379 4.320 0.000 0.000 0.233 110 A C 0.066 177.643 177.584 -0.011 0.000 1.049 110 A CA 0.498 52.529 52.037 -0.011 0.000 0.754 110 A CB 0.017 19.010 19.000 -0.012 0.000 0.977 110 A HN 0.246 nan 8.150 nan 0.000 0.509 111 N N 1.460 120.153 118.700 -0.011 0.000 3.429 111 N HA 0.124 4.864 4.740 0.000 0.000 0.221 111 N C 0.043 175.547 175.510 -0.010 0.000 1.195 111 N CA -0.300 52.743 53.050 -0.010 0.000 0.938 111 N CB 0.788 39.270 38.487 -0.008 0.000 1.609 111 N HN 0.183 nan 8.380 nan 0.000 0.704 112 V N 3.106 123.013 119.914 -0.012 0.000 2.568 112 V HA -0.211 3.909 4.120 0.000 0.000 0.253 112 V C 1.818 177.906 176.094 -0.009 0.000 1.072 112 V CA 1.797 64.090 62.300 -0.012 0.000 1.084 112 V CB -0.556 31.260 31.823 -0.012 0.000 0.676 112 V HN 0.643 nan 8.190 nan 0.000 0.469 113 L N -0.967 120.251 121.223 -0.007 0.000 2.376 113 L HA 0.065 4.405 4.340 0.000 0.000 0.219 113 L C 0.854 177.722 176.870 -0.004 0.000 1.133 113 L CA 0.404 55.241 54.840 -0.005 0.000 0.816 113 L CB -0.670 41.386 42.059 -0.005 0.000 0.933 113 L HN 0.245 nan 8.230 nan 0.000 0.449 114 D N 0.143 120.541 120.400 -0.004 0.000 2.371 114 D HA 0.053 4.693 4.640 0.000 0.000 0.242 114 D C 1.516 177.816 176.300 -0.000 0.000 1.218 114 D CA 0.631 54.631 54.000 -0.001 0.000 0.945 114 D CB 0.843 41.643 40.800 -0.000 0.000 1.137 114 D HN 0.056 nan 8.370 nan 0.000 0.464 115 T N -1.182 113.373 114.554 0.003 0.000 2.474 115 T HA -0.056 4.294 4.350 0.000 0.000 0.254 115 T C -1.787 172.916 174.700 0.005 0.000 1.191 115 T CA 0.426 62.529 62.100 0.005 0.000 1.231 115 T CB -1.558 67.314 68.868 0.008 0.000 0.865 115 T HN 0.310 nan 8.240 nan 0.000 0.398 116 P HA 0.453 nan 4.420 nan 0.000 0.281 116 P C -0.786 176.512 177.300 -0.003 0.000 1.252 116 P CA -0.525 62.579 63.100 0.006 0.000 0.778 116 P CB 0.135 31.844 31.700 0.014 0.000 0.895 117 M N 3.335 122.928 119.600 -0.011 0.000 2.427 117 M HA 0.005 4.485 4.480 0.000 0.000 0.345 117 M C 0.606 176.896 176.300 -0.017 0.000 1.653 117 M CA 0.896 56.186 55.300 -0.016 0.000 1.138 117 M CB -0.284 32.301 32.600 -0.025 0.000 1.995 117 M HN 0.066 nan 8.290 nan 0.000 0.459 118 K N 5.267 125.660 120.400 -0.012 0.000 2.363 118 K HA 0.200 4.520 4.320 0.000 0.000 0.289 118 K C -0.599 175.993 176.600 -0.015 0.000 1.063 118 K CA -0.089 56.192 56.287 -0.011 0.000 0.967 118 K CB 0.177 32.673 32.500 -0.006 0.000 0.987 118 K HN 0.502 nan 8.250 nan 0.000 0.473 119 I N 1.401 121.961 120.570 -0.018 0.000 2.428 119 I HA 0.142 4.312 4.170 0.000 0.000 0.296 119 I C 0.844 176.953 176.117 -0.014 0.000 0.985 119 I CA -0.686 60.602 61.300 -0.020 0.000 1.260 119 I CB 1.077 39.060 38.000 -0.028 0.000 1.389 119 I HN 0.370 nan 8.210 nan 0.000 0.484 120 S N 3.048 118.740 115.700 -0.013 0.000 2.563 120 S HA -0.066 4.404 4.470 0.000 0.000 0.284 120 S C 1.081 175.678 174.600 -0.006 0.000 1.331 120 S CA -0.159 58.036 58.200 -0.009 0.000 1.047 120 S CB 0.631 63.826 63.200 -0.009 0.000 0.859 120 S HN 0.736 nan 8.310 nan 0.000 0.514 121 D N 2.196 122.595 120.400 -0.003 0.000 2.084 121 D HA -0.096 4.544 4.640 0.000 0.000 0.194 121 D C 1.377 177.678 176.300 0.002 0.000 0.990 121 D CA 1.508 55.508 54.000 0.001 0.000 0.826 121 D CB -0.194 40.607 40.800 0.002 0.000 0.971 121 D HN 0.581 nan 8.370 nan 0.000 0.453 122 A N -0.107 122.713 122.820 0.000 0.000 2.503 122 A HA 0.314 4.634 4.320 0.000 0.000 0.263 122 A C 0.657 178.240 177.584 -0.001 0.000 1.360 122 A CA -0.015 52.022 52.037 0.001 0.000 0.969 122 A CB -0.488 18.512 19.000 0.000 0.000 1.000 122 A HN 0.155 nan 8.150 nan 0.000 0.530 123 S N -0.067 115.631 115.700 -0.003 0.000 2.541 123 S HA 0.483 4.953 4.470 0.000 0.000 0.283 123 S C -1.488 173.108 174.600 -0.006 0.000 1.196 123 S CA -1.611 56.585 58.200 -0.007 0.000 1.062 123 S CB 1.014 64.206 63.200 -0.012 0.000 1.009 123 S HN 0.155 nan 8.310 nan 0.000 0.502 124 P HA -0.236 nan 4.420 nan 0.000 0.210 124 P C 1.614 178.908 177.300 -0.011 0.000 1.151 124 P CA 1.623 64.720 63.100 -0.006 0.000 0.949 124 P CB -0.096 31.598 31.700 -0.009 0.000 0.786 125 M N -0.906 118.679 119.600 -0.025 0.000 2.195 125 M HA -0.128 4.352 4.480 0.000 0.000 0.260 125 M C 1.994 178.275 176.300 -0.032 0.000 1.066 125 M CA 2.451 57.725 55.300 -0.043 0.000 1.089 125 M CB -0.983 31.576 32.600 -0.069 0.000 1.377 125 M HN -0.031 nan 8.290 nan 0.000 0.411 126 G N 0.625 109.413 108.800 -0.020 0.000 2.421 126 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 126 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 126 G C 1.550 176.457 174.900 0.011 0.000 1.171 126 G CA 0.948 46.043 45.100 -0.008 0.000 0.775 126 G HN 0.360 nan 8.290 nan 0.000 0.543 127 K N 1.421 121.830 120.400 0.015 0.000 1.978 127 K HA -0.056 4.264 4.320 0.000 0.000 0.214 127 K C 2.796 179.434 176.600 0.063 0.000 1.049 127 K CA 1.690 57.998 56.287 0.034 0.000 0.939 127 K CB -1.007 31.509 32.500 0.027 0.000 0.721 127 K HN 0.154 nan 8.250 nan 0.000 0.441 128 A N 1.881 124.722 122.820 0.035 0.000 1.985 128 A HA -0.205 4.115 4.320 0.000 0.000 0.223 128 A C 2.426 180.012 177.584 0.004 0.000 1.189 128 A CA 2.081 54.123 52.037 0.007 0.000 0.658 128 A CB -0.659 18.316 19.000 -0.042 0.000 0.820 128 A HN 0.418 nan 8.150 nan 0.000 0.464 129 L N -1.865 119.386 121.223 0.047 0.000 2.162 129 L HA 0.107 4.447 4.340 0.000 0.000 0.205 129 L C 0.787 177.806 176.870 0.247 0.000 1.086 129 L CA -0.202 54.696 54.840 0.097 0.000 0.778 129 L CB -0.592 41.480 42.059 0.022 0.000 0.928 129 L HN 0.301 nan 8.230 nan 0.000 0.446 130 L N 1.131 122.449 121.223 0.158 0.000 2.513 130 L HA 0.189 4.529 4.340 0.000 0.000 0.272 130 L C 1.045 177.927 176.870 0.020 0.000 1.187 130 L CA 1.383 56.273 54.840 0.084 0.000 0.895 130 L CB 0.473 42.555 42.059 0.038 0.000 1.147 130 L HN 0.366 nan 8.230 nan 0.000 0.483 131 G N 2.091 110.845 108.800 -0.076 0.000 2.176 131 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 131 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 131 G C 0.311 174.945 174.900 -0.445 0.000 0.986 131 G CA -0.022 44.924 45.100 -0.256 0.000 0.643 131 G HN 0.707 nan 8.290 nan 0.000 0.522 132 H N -0.490 118.577 119.070 -0.004 0.000 2.651 132 H HA 0.744 5.300 4.556 0.000 0.000 0.353 132 H C 0.193 175.517 175.328 -0.007 0.000 1.178 132 H CA -0.400 55.646 56.048 -0.003 0.000 1.224 132 H CB 1.850 31.613 29.762 0.001 0.000 1.702 132 H HN 0.339 nan 8.280 nan 0.000 0.550 133 R N 0.486 121.053 120.500 0.112 0.000 2.837 133 R HA 0.323 4.663 4.340 0.000 0.000 0.271 133 R C -0.924 175.403 176.300 0.044 0.000 0.993 133 R CA -0.862 55.269 56.100 0.052 0.000 0.931 133 R CB 1.960 32.276 30.300 0.026 0.000 1.206 133 R HN 0.341 nan 8.270 nan 0.000 0.474 134 V N 2.928 122.853 119.914 0.018 0.000 2.742 134 V HA -0.011 4.109 4.120 0.000 0.000 0.302 134 V C 1.432 177.538 176.094 0.020 0.000 1.133 134 V CA 2.314 64.620 62.300 0.010 0.000 1.284 134 V CB 0.464 32.286 31.823 -0.002 0.000 0.850 134 V HN 1.157 nan 8.190 nan 0.000 0.494 135 G N 3.629 112.442 108.800 0.021 0.000 2.493 135 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 135 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 135 G C 0.060 174.976 174.900 0.026 0.000 1.109 135 G CA 0.002 45.115 45.100 0.022 0.000 0.689 135 G HN 0.668 nan 8.290 nan 0.000 0.516 136 D N 0.442 120.865 120.400 0.039 0.000 2.351 136 D HA 0.360 5.000 4.640 0.000 0.000 0.232 136 D C 0.318 176.626 176.300 0.015 0.000 1.275 136 D CA 1.097 55.123 54.000 0.043 0.000 0.882 136 D CB 1.212 42.065 40.800 0.090 0.000 1.221 136 D HN 0.491 nan 8.370 nan 0.000 0.485 137 V N 1.167 121.079 119.914 -0.002 0.000 2.668 137 V HA 0.465 4.585 4.120 0.000 0.000 0.304 137 V C -0.314 175.756 176.094 -0.040 0.000 1.071 137 V CA -0.734 61.558 62.300 -0.013 0.000 0.894 137 V CB 1.644 33.462 31.823 -0.008 0.000 1.008 137 V HN 0.397 nan 8.190 nan 0.000 0.425 138 L N 2.125 123.322 121.223 -0.043 0.000 2.469 138 L HA 0.934 5.274 4.340 0.000 0.000 0.256 138 L C -0.423 176.447 176.870 0.000 0.000 1.006 138 L CA -0.510 54.293 54.840 -0.062 0.000 0.832 138 L CB 2.135 44.078 42.059 -0.194 0.000 1.421 138 L HN 0.392 nan 8.230 nan 0.000 0.410 139 S N 0.285 115.983 115.700 -0.003 0.000 2.638 139 S HA 0.956 5.426 4.470 0.000 0.000 0.302 139 S C -0.784 173.827 174.600 0.019 0.000 1.096 139 S CA -0.509 57.708 58.200 0.027 0.000 0.953 139 S CB 1.630 64.840 63.200 0.018 0.000 1.107 139 S HN 0.545 nan 8.310 nan 0.000 0.503 140 L N 0.909 122.152 121.223 0.034 0.000 2.502 140 L HA 0.503 4.843 4.340 0.000 0.000 0.253 140 L C -1.376 175.510 176.870 0.028 0.000 1.070 140 L CA -0.986 53.868 54.840 0.023 0.000 0.871 140 L CB 1.770 43.839 42.059 0.016 0.000 1.487 140 L HN 0.549 nan 8.230 nan 0.000 0.408 141 D N 0.058 120.470 120.400 0.020 0.000 2.210 141 D HA 0.518 5.158 4.640 0.000 0.000 0.249 141 D C -1.191 175.121 176.300 0.021 0.000 1.078 141 D CA 0.207 54.218 54.000 0.019 0.000 0.875 141 D CB 1.525 42.332 40.800 0.012 0.000 1.175 141 D HN 0.461 nan 8.370 nan 0.000 0.440 142 T N 4.320 118.888 114.554 0.024 0.000 2.916 142 T HA 0.309 4.659 4.350 0.000 0.000 0.298 142 T C -1.906 172.805 174.700 0.019 0.000 1.031 142 T CA -1.113 61.002 62.100 0.025 0.000 0.993 142 T CB 1.875 70.768 68.868 0.042 0.000 1.045 142 T HN 0.179 nan 8.240 nan 0.000 0.454 143 P HA -0.210 nan 4.420 nan 0.000 0.217 143 P C 1.356 178.664 177.300 0.013 0.000 1.151 143 P CA 1.262 64.369 63.100 0.012 0.000 0.849 143 P CB 0.162 31.868 31.700 0.010 0.000 0.787 144 K N -2.041 118.369 120.400 0.017 0.000 2.305 144 K HA 0.196 4.516 4.320 0.000 0.000 0.199 144 K C 1.290 177.898 176.600 0.014 0.000 1.047 144 K CA 1.431 57.727 56.287 0.015 0.000 0.976 144 K CB -0.034 32.478 32.500 0.019 0.000 0.765 144 K HN 0.220 nan 8.250 nan 0.000 0.474 145 G N 0.751 109.561 108.800 0.017 0.000 2.070 145 G HA2 0.037 3.997 3.960 0.000 0.000 0.076 145 G HA3 0.037 3.997 3.960 0.000 0.000 0.076 145 G C -1.365 173.547 174.900 0.020 0.000 0.735 145 G CA -0.248 44.861 45.100 0.014 0.000 1.158 145 G HN 0.245 nan 8.290 nan 0.000 0.393 146 R N 0.768 121.283 120.500 0.024 0.000 4.264 146 R HA 0.372 4.712 4.340 0.000 0.000 0.269 146 R C -1.796 174.523 176.300 0.032 0.000 1.051 146 R CA -0.522 55.599 56.100 0.036 0.000 1.332 146 R CB 0.619 30.932 30.300 0.022 0.000 1.251 146 R HN 0.524 nan 8.270 nan 0.000 0.538 147 R N 2.947 123.497 120.500 0.084 0.000 2.343 147 R HA 0.273 4.613 4.340 0.000 0.000 0.320 147 R C -0.839 175.483 176.300 0.037 0.000 0.956 147 R CA -0.901 55.212 56.100 0.022 0.000 0.836 147 R CB 1.916 32.260 30.300 0.074 0.000 1.151 147 R HN 0.489 nan 8.270 nan 0.000 0.450 148 E N 2.090 122.207 120.200 -0.139 0.000 2.301 148 E HA 0.304 4.654 4.350 0.000 0.000 0.275 148 E C -0.919 175.492 176.600 -0.314 0.000 1.030 148 E CA 0.112 56.470 56.400 -0.070 0.000 0.852 148 E CB 0.706 30.365 29.700 -0.068 0.000 1.060 148 E HN 0.242 nan 8.360 nan 0.000 0.401 149 F N 0.576 120.503 119.950 -0.038 0.000 2.593 149 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 149 F C 0.050 175.827 175.800 -0.038 0.000 1.060 149 F CA -1.021 56.959 58.000 -0.033 0.000 0.940 149 F CB 1.595 40.575 39.000 -0.032 0.000 1.268 149 F HN 0.202 nan 8.300 nan 0.000 0.475 150 R N 1.420 122.000 120.500 0.134 0.000 2.343 150 R HA 0.628 4.968 4.340 0.000 0.000 0.320 150 R C -1.734 174.609 176.300 0.070 0.000 0.956 150 R CA -0.535 55.605 56.100 0.067 0.000 0.836 150 R CB 1.358 31.674 30.300 0.028 0.000 1.151 150 R HN 0.558 nan 8.270 nan 0.000 0.450 151 V N 6.275 126.215 119.914 0.044 0.000 2.416 151 V HA -0.057 4.063 4.120 0.000 0.000 0.267 151 V C 1.353 177.456 176.094 0.016 0.000 1.007 151 V CA 0.263 62.578 62.300 0.024 0.000 1.102 151 V CB 0.887 32.718 31.823 0.013 0.000 1.035 151 V HN 0.762 nan 8.190 nan 0.000 0.473 152 V N 4.459 124.383 119.914 0.018 0.000 2.809 152 V HA 0.172 4.292 4.120 0.000 0.000 0.256 152 V C 0.984 177.073 176.094 -0.007 0.000 1.080 152 V CA 1.657 63.967 62.300 0.016 0.000 1.102 152 V CB -0.557 31.287 31.823 0.034 0.000 0.705 152 V HN 1.047 nan 8.190 nan 0.000 0.475 153 A N -1.114 121.673 122.820 -0.055 0.000 2.415 153 A HA 0.699 5.019 4.320 0.000 0.000 0.294 153 A C -1.841 175.582 177.584 -0.268 0.000 1.019 153 A CA -0.543 51.415 52.037 -0.131 0.000 0.603 153 A CB 0.735 19.670 19.000 -0.108 0.000 1.382 153 A HN 0.063 nan 8.150 nan 0.000 0.483 154 I N 0.974 121.321 120.570 -0.373 0.000 2.644 154 I HA 0.456 4.626 4.170 0.000 0.000 0.291 154 I C -1.328 174.542 176.117 -0.412 0.000 1.180 154 I CA -0.428 60.648 61.300 -0.374 0.000 1.040 154 I CB 2.464 40.379 38.000 -0.143 0.000 1.255 154 I HN 0.660 nan 8.210 nan 0.000 0.422 155 H N 4.872 123.947 119.070 0.009 0.000 2.716 155 H HA 0.416 4.972 4.556 0.000 0.000 0.260 155 H C 0.186 175.518 175.328 0.007 0.000 1.280 155 H CA -0.594 55.459 56.048 0.008 0.000 1.506 155 H CB 1.237 31.003 29.762 0.007 0.000 1.514 155 H HN 0.781 nan 8.280 nan 0.000 0.502 156 G N 0.000 108.846 108.800 0.076 0.000 5.446 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 156 G CA 0.000 45.130 45.100 0.049 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925