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 2d5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEINTKEVA QRITTELKRY SIPQAIFAQR VLCRSQGTLS DLLRNPKPWS DATA SEQUENCE KLKSGRETFR RMWKWLQEPE FQRMSALRLX XXXXXXXXXX XXXXXXXXXP DATA SEQUENCE RLVFTDVQRR TLHAIFKENK RPSKELQITI SQQLGLELST VSNFFMNARR DATA SEQUENCE RSLDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.696 32.600 0.160 0.000 1.302 2 E N 1.189 121.421 120.200 0.054 0.000 3.188 2 E HA 0.354 4.704 4.350 0.001 0.000 0.262 2 E C -0.590 175.895 176.600 -0.192 0.000 1.341 2 E CA -0.476 55.902 56.400 -0.037 0.000 1.140 2 E CB 0.806 30.474 29.700 -0.052 0.000 1.306 2 E HN 0.550 nan 8.360 nan 0.000 0.694 3 E N 0.334 120.352 120.200 -0.304 0.000 2.167 3 E HA 0.347 4.698 4.350 0.001 0.000 0.284 3 E C -0.684 175.375 176.600 -0.902 0.000 1.016 3 E CA -0.352 55.707 56.400 -0.568 0.000 0.817 3 E CB 0.536 30.054 29.700 -0.302 0.000 1.080 3 E HN 0.359 nan 8.360 nan 0.000 0.397 4 I N 4.244 123.877 120.570 -1.562 0.000 2.404 4 I HA 0.147 4.317 4.170 0.001 0.000 0.293 4 I C 0.047 175.658 176.117 -0.844 0.000 0.992 4 I CA -0.903 59.623 61.300 -1.289 0.000 1.149 4 I CB 1.534 38.699 38.000 -1.390 0.000 1.315 4 I HN 0.471 nan 8.210 nan 0.000 0.446 5 N N 4.436 122.789 118.700 -0.577 0.000 2.482 5 N HA 0.028 4.769 4.740 0.001 0.000 0.242 5 N C 1.117 176.493 175.510 -0.222 0.000 1.100 5 N CA -0.050 52.811 53.050 -0.316 0.000 0.946 5 N CB 0.989 39.333 38.487 -0.238 0.000 1.227 5 N HN 0.760 nan 8.380 nan 0.000 0.508 6 T N 1.243 115.675 114.554 -0.204 0.000 2.833 6 T HA -0.186 4.165 4.350 0.001 0.000 0.269 6 T C 1.647 176.330 174.700 -0.028 0.000 1.054 6 T CA 1.113 63.075 62.100 -0.231 0.000 1.135 6 T CB 0.044 68.546 68.868 -0.610 0.000 0.869 6 T HN 0.304 nan 8.240 nan 0.000 0.466 7 K N 1.455 121.835 120.400 -0.034 0.000 2.057 7 K HA 0.019 4.339 4.320 0.001 0.000 0.206 7 K C 2.388 179.017 176.600 0.048 0.000 1.050 7 K CA 1.461 57.762 56.287 0.022 0.000 0.935 7 K CB -0.435 32.065 32.500 0.000 0.000 0.715 7 K HN 0.588 nan 8.250 nan 0.000 0.439 8 E N -0.240 119.971 120.200 0.018 0.000 2.047 8 E HA -0.134 4.217 4.350 0.001 0.000 0.191 8 E C 1.796 178.462 176.600 0.111 0.000 0.987 8 E CA 1.312 57.737 56.400 0.042 0.000 0.799 8 E CB 0.086 29.784 29.700 -0.003 0.000 0.752 8 E HN 0.106 nan 8.360 nan 0.000 0.449 9 V N 1.446 121.446 119.914 0.142 0.000 2.332 9 V HA -0.291 3.829 4.120 0.001 0.000 0.248 9 V C 2.499 178.743 176.094 0.249 0.000 1.055 9 V CA 1.861 64.324 62.300 0.272 0.000 1.038 9 V CB -0.803 31.239 31.823 0.365 0.000 0.651 9 V HN 0.407 nan 8.190 nan 0.000 0.450 10 A N -0.496 122.473 122.820 0.248 0.000 1.877 10 A HA -0.301 4.020 4.320 0.001 0.000 0.216 10 A C 2.182 179.830 177.584 0.106 0.000 1.186 10 A CA 2.187 54.341 52.037 0.195 0.000 0.620 10 A CB -0.559 18.572 19.000 0.218 0.000 0.822 10 A HN 0.536 nan 8.150 nan 0.000 0.443 11 Q N -0.033 119.824 119.800 0.095 0.000 2.084 11 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 11 Q C 2.148 178.182 176.000 0.056 0.000 0.978 11 Q CA 1.952 57.791 55.803 0.060 0.000 0.844 11 Q CB -0.288 28.482 28.738 0.052 0.000 0.898 11 Q HN 0.672 nan 8.270 nan 0.000 0.426 12 R N -0.487 120.068 120.500 0.092 0.000 2.075 12 R HA -0.040 4.301 4.340 0.001 0.000 0.232 12 R C 2.200 178.550 176.300 0.085 0.000 1.126 12 R CA 1.231 57.391 56.100 0.101 0.000 0.963 12 R CB -0.321 30.077 30.300 0.163 0.000 0.858 12 R HN 0.297 nan 8.270 nan 0.000 0.435 13 I N 0.831 121.445 120.570 0.073 0.000 2.127 13 I HA -0.266 3.905 4.170 0.001 0.000 0.241 13 I C 2.098 178.143 176.117 -0.120 0.000 1.075 13 I CA 1.742 63.005 61.300 -0.061 0.000 1.334 13 I CB -1.273 36.637 38.000 -0.149 0.000 1.040 13 I HN 0.207 nan 8.210 nan 0.000 0.405 14 T N 0.756 115.269 114.554 -0.069 0.000 2.665 14 T HA -0.210 4.140 4.350 0.001 0.000 0.268 14 T C 1.892 176.553 174.700 -0.064 0.000 1.035 14 T CA 2.595 64.654 62.100 -0.067 0.000 1.151 14 T CB -0.577 68.276 68.868 -0.025 0.000 0.862 14 T HN 0.607 nan 8.240 nan 0.000 0.438 15 T N 0.357 114.886 114.554 -0.042 0.000 2.777 15 T HA -0.079 4.272 4.350 0.001 0.000 0.266 15 T C 1.825 176.457 174.700 -0.114 0.000 1.040 15 T CA 1.212 63.274 62.100 -0.062 0.000 1.141 15 T CB -0.299 68.545 68.868 -0.040 0.000 0.868 15 T HN 0.156 nan 8.240 nan 0.000 0.444 16 E N 1.123 121.282 120.200 -0.069 0.000 2.051 16 E HA 0.039 4.389 4.350 0.001 0.000 0.192 16 E C 2.057 178.610 176.600 -0.079 0.000 0.991 16 E CA 0.562 56.920 56.400 -0.071 0.000 0.799 16 E CB -0.747 29.118 29.700 0.274 0.000 0.748 16 E HN 0.321 nan 8.360 nan 0.000 0.449 17 L N 0.788 121.973 121.223 -0.062 0.000 2.042 17 L HA -0.180 4.160 4.340 0.001 0.000 0.210 17 L C 1.985 178.826 176.870 -0.047 0.000 1.076 17 L CA 1.697 56.500 54.840 -0.061 0.000 0.749 17 L CB -0.558 41.402 42.059 -0.165 0.000 0.893 17 L HN 0.013 nan 8.230 nan 0.000 0.432 18 K N -0.834 119.515 120.400 -0.086 0.000 2.155 18 K HA -0.103 4.217 4.320 0.001 0.000 0.203 18 K C 2.188 178.720 176.600 -0.114 0.000 1.052 18 K CA 0.816 57.059 56.287 -0.075 0.000 0.948 18 K CB -0.289 32.171 32.500 -0.067 0.000 0.728 18 K HN 0.276 nan 8.250 nan 0.000 0.448 19 R N 0.018 120.372 120.500 -0.242 0.000 2.073 19 R HA -0.141 4.200 4.340 0.001 0.000 0.234 19 R C 1.021 177.130 176.300 -0.318 0.000 1.134 19 R CA 1.521 57.387 56.100 -0.391 0.000 0.952 19 R CB -0.074 29.774 30.300 -0.752 0.000 0.850 19 R HN 0.125 nan 8.270 nan 0.000 0.433 20 Y N 0.490 120.825 120.300 0.060 0.000 2.532 20 Y HA 0.323 4.873 4.550 -0.001 0.000 0.283 20 Y C 0.429 176.364 175.900 0.058 0.000 1.181 20 Y CA -0.377 57.766 58.100 0.071 0.000 1.256 20 Y CB 0.231 38.761 38.460 0.116 0.000 1.112 20 Y HN -0.012 nan 8.280 nan 0.000 0.521 21 S N 0.509 116.277 115.700 0.114 0.000 3.614 21 S HA -0.219 4.252 4.470 0.001 0.000 0.360 21 S C 0.052 174.707 174.600 0.093 0.000 1.023 21 S CA 0.386 58.634 58.200 0.079 0.000 1.114 21 S CB -2.162 61.082 63.200 0.073 0.000 0.907 21 S HN 0.442 nan 8.310 nan 0.000 0.470 22 I N 2.814 123.449 120.570 0.108 0.000 2.304 22 I HA 0.264 4.435 4.170 0.001 0.000 0.291 22 I C -1.543 174.604 176.117 0.049 0.000 1.018 22 I CA -2.258 59.102 61.300 0.100 0.000 1.260 22 I CB 0.786 38.872 38.000 0.143 0.000 1.390 22 I HN -0.008 nan 8.210 nan 0.000 0.475 23 P HA 0.042 nan 4.420 nan 0.000 0.269 23 P C -0.064 177.256 177.300 0.033 0.000 1.209 23 P CA -0.131 62.985 63.100 0.028 0.000 0.776 23 P CB 0.873 32.589 31.700 0.026 0.000 0.876 24 Q N 1.731 121.542 119.800 0.018 0.000 2.135 24 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 24 Q C 2.212 178.244 176.000 0.053 0.000 0.981 24 Q CA 2.127 57.949 55.803 0.032 0.000 0.856 24 Q CB -0.572 28.172 28.738 0.010 0.000 0.902 24 Q HN 0.613 nan 8.270 nan 0.000 0.425 25 A N 1.084 123.920 122.820 0.027 0.000 1.908 25 A HA -0.202 4.119 4.320 0.001 0.000 0.218 25 A C 1.999 179.588 177.584 0.008 0.000 1.181 25 A CA 1.276 53.320 52.037 0.012 0.000 0.627 25 A CB -0.490 18.512 19.000 0.005 0.000 0.818 25 A HN 0.248 nan 8.150 nan 0.000 0.445 26 I N -1.704 118.881 120.570 0.024 0.000 2.163 26 I HA -0.175 3.995 4.170 0.001 0.000 0.240 26 I C 2.348 178.462 176.117 -0.005 0.000 1.081 26 I CA 1.279 62.588 61.300 0.014 0.000 1.353 26 I CB -1.535 36.488 38.000 0.038 0.000 1.054 26 I HN 0.459 nan 8.210 nan 0.000 0.407 27 F N 1.885 121.762 119.950 -0.123 0.000 2.095 27 F HA -0.235 4.291 4.527 -0.000 0.000 0.298 27 F C 2.565 178.252 175.800 -0.188 0.000 1.104 27 F CA 1.992 59.864 58.000 -0.214 0.000 1.232 27 F CB -0.191 38.634 39.000 -0.293 0.000 0.987 27 F HN 0.043 nan 8.300 nan 0.000 0.475 28 A N 0.638 123.425 122.820 -0.054 0.000 1.865 28 A HA -0.299 4.022 4.320 0.001 0.000 0.217 28 A C 2.163 179.639 177.584 -0.179 0.000 1.191 28 A CA 2.176 54.142 52.037 -0.119 0.000 0.623 28 A CB -1.212 17.775 19.000 -0.021 0.000 0.826 28 A HN 0.696 nan 8.150 nan 0.000 0.444 29 Q N -1.435 118.291 119.800 -0.124 0.000 2.083 29 Q HA -0.112 4.229 4.340 0.001 0.000 0.198 29 Q C 2.120 178.034 176.000 -0.144 0.000 0.969 29 Q CA 1.075 56.812 55.803 -0.110 0.000 0.838 29 Q CB -0.334 28.363 28.738 -0.067 0.000 0.900 29 Q HN 0.513 nan 8.270 nan 0.000 0.436 30 R N 0.570 120.967 120.500 -0.172 0.000 2.073 30 R HA 0.015 4.356 4.340 0.001 0.000 0.229 30 R C 2.281 178.432 176.300 -0.249 0.000 1.120 30 R CA 1.331 57.328 56.100 -0.170 0.000 0.967 30 R CB -0.302 29.920 30.300 -0.130 0.000 0.862 30 R HN 0.207 nan 8.270 nan 0.000 0.436 31 V N 0.916 120.545 119.914 -0.475 0.000 2.685 31 V HA -0.006 4.114 4.120 0.001 0.000 0.244 31 V C 2.073 177.897 176.094 -0.449 0.000 1.054 31 V CA 1.044 62.996 62.300 -0.580 0.000 1.076 31 V CB -0.111 30.961 31.823 -1.252 0.000 0.725 31 V HN 0.152 nan 8.190 nan 0.000 0.467 32 L N -1.358 119.592 121.223 -0.456 0.000 2.664 32 L HA 0.237 4.577 4.340 0.001 0.000 0.233 32 L C 0.897 177.673 176.870 -0.157 0.000 1.113 32 L CA -0.056 54.628 54.840 -0.261 0.000 0.896 32 L CB -0.082 41.834 42.059 -0.240 0.000 1.163 32 L HN 0.319 nan 8.230 nan 0.000 0.497 33 C N 1.650 120.858 119.300 -0.153 0.000 4.350 33 C HA -0.149 4.312 4.460 0.001 0.000 0.302 33 C C 0.824 175.768 174.990 -0.077 0.000 1.390 33 C CA 0.411 59.371 59.018 -0.097 0.000 2.016 33 C CB -2.443 25.255 27.740 -0.070 0.000 1.271 33 C HN 0.449 nan 8.230 nan 0.000 0.760 34 R N 0.320 120.768 120.500 -0.087 0.000 2.930 34 R HA 0.748 5.089 4.340 0.001 0.000 0.257 34 R C 0.256 176.526 176.300 -0.051 0.000 1.107 34 R CA 0.054 56.117 56.100 -0.061 0.000 0.999 34 R CB 1.307 31.570 30.300 -0.063 0.000 1.209 34 R HN 0.506 nan 8.270 nan 0.000 0.486 35 S N -0.165 115.514 115.700 -0.035 0.000 2.652 35 S HA 0.057 4.527 4.470 0.001 0.000 0.270 35 S C 0.989 175.578 174.600 -0.018 0.000 1.243 35 S CA -0.480 57.705 58.200 -0.026 0.000 0.999 35 S CB 1.578 64.766 63.200 -0.020 0.000 0.973 35 S HN 0.568 nan 8.310 nan 0.000 0.544 36 Q N 1.515 121.308 119.800 -0.012 0.000 2.061 36 Q HA -0.102 4.239 4.340 0.001 0.000 0.204 36 Q C 1.985 177.984 176.000 -0.002 0.000 0.984 36 Q CA 2.385 58.187 55.803 -0.003 0.000 0.846 36 Q CB -1.330 27.408 28.738 -0.001 0.000 0.902 36 Q HN 0.995 nan 8.270 nan 0.000 0.421 37 G N -0.141 108.656 108.800 -0.005 0.000 2.422 37 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 37 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 37 G C 1.456 176.355 174.900 -0.002 0.000 1.146 37 G CA 1.340 46.438 45.100 -0.003 0.000 0.769 37 G HN 0.427 nan 8.290 nan 0.000 0.547 38 T N 0.996 115.546 114.554 -0.006 0.000 2.708 38 T HA -0.053 4.297 4.350 0.001 0.000 0.266 38 T C 2.230 176.926 174.700 -0.007 0.000 1.037 38 T CA 0.848 62.944 62.100 -0.007 0.000 1.146 38 T CB -0.236 68.623 68.868 -0.015 0.000 0.865 38 T HN 0.113 nan 8.240 nan 0.000 0.435 39 L N 0.746 121.964 121.223 -0.009 0.000 2.046 39 L HA -0.145 4.196 4.340 0.001 0.000 0.208 39 L C 2.787 179.658 176.870 0.001 0.000 1.077 39 L CA 1.610 56.447 54.840 -0.006 0.000 0.747 39 L CB -0.635 41.437 42.059 0.022 0.000 0.896 39 L HN 0.325 nan 8.230 nan 0.000 0.432 40 S N -0.352 115.351 115.700 0.005 0.000 2.365 40 S HA -0.291 4.179 4.470 0.001 0.000 0.225 40 S C 1.651 176.263 174.600 0.020 0.000 1.039 40 S CA 2.148 60.353 58.200 0.008 0.000 1.033 40 S CB -0.257 62.947 63.200 0.006 0.000 0.887 40 S HN 0.562 nan 8.310 nan 0.000 0.447 41 D N 0.331 120.745 120.400 0.023 0.000 2.144 41 D HA 0.005 4.645 4.640 0.001 0.000 0.200 41 D C 2.008 178.346 176.300 0.064 0.000 0.978 41 D CA 0.927 54.949 54.000 0.036 0.000 0.833 41 D CB -0.254 40.563 40.800 0.029 0.000 0.961 41 D HN 0.426 nan 8.370 nan 0.000 0.470 42 L N -0.348 120.912 121.223 0.062 0.000 2.046 42 L HA -0.164 4.176 4.340 0.001 0.000 0.208 42 L C 2.143 179.108 176.870 0.158 0.000 1.077 42 L CA 0.468 55.379 54.840 0.117 0.000 0.747 42 L CB -0.275 41.777 42.059 -0.012 0.000 0.896 42 L HN 0.176 nan 8.230 nan 0.000 0.432 43 L N -0.523 120.749 121.223 0.081 0.000 2.109 43 L HA -0.125 4.215 4.340 0.001 0.000 0.207 43 L C 2.618 179.537 176.870 0.082 0.000 1.086 43 L CA 1.652 56.541 54.840 0.081 0.000 0.760 43 L CB -0.702 41.371 42.059 0.023 0.000 0.910 43 L HN 0.124 nan 8.230 nan 0.000 0.437 44 R N -0.817 119.722 120.500 0.065 0.000 2.140 44 R HA 0.111 4.451 4.340 0.001 0.000 0.213 44 R C 0.186 176.524 176.300 0.064 0.000 1.059 44 R CA 0.604 56.736 56.100 0.054 0.000 1.000 44 R CB 0.114 30.437 30.300 0.038 0.000 0.910 44 R HN 0.302 nan 8.270 nan 0.000 0.455 45 N N 1.050 119.798 118.700 0.080 0.000 2.696 45 N HA 0.174 4.915 4.740 0.001 0.000 0.308 45 N C -2.713 172.863 175.510 0.109 0.000 1.915 45 N CA -1.024 52.072 53.050 0.077 0.000 0.906 45 N CB 1.437 39.959 38.487 0.059 0.000 1.284 45 N HN 0.095 nan 8.380 nan 0.000 0.488 46 P HA 0.058 nan 4.420 nan 0.000 0.267 46 P C -0.163 177.160 177.300 0.039 0.000 1.205 46 P CA 0.156 63.366 63.100 0.182 0.000 0.765 46 P CB 1.276 33.100 31.700 0.207 0.000 0.828 47 K N 4.835 125.237 120.400 0.004 0.000 2.185 47 K HA 0.302 4.622 4.320 0.001 0.000 0.271 47 K C -1.845 174.687 176.600 -0.113 0.000 1.013 47 K CA -1.912 54.352 56.287 -0.039 0.000 0.943 47 K CB 0.018 32.506 32.500 -0.021 0.000 0.998 47 K HN 0.423 nan 8.250 nan 0.000 0.468 48 P HA -0.197 nan 4.420 nan 0.000 0.268 48 P C 0.389 177.672 177.300 -0.028 0.000 1.208 48 P CA 0.023 63.096 63.100 -0.044 0.000 0.777 48 P CB 0.548 32.239 31.700 -0.016 0.000 0.875 49 W N 3.156 124.331 121.300 -0.209 0.000 2.321 49 W HA -0.232 4.428 4.660 0.001 0.000 0.306 49 W C 1.830 178.281 176.519 -0.114 0.000 1.217 49 W CA 2.479 59.711 57.345 -0.189 0.000 1.257 49 W CB -0.679 28.676 29.460 -0.174 0.000 1.145 49 W HN 0.450 nan 8.180 nan 0.000 0.509 50 S N 0.262 115.967 115.700 0.009 0.000 2.442 50 S HA -0.149 4.321 4.470 0.001 0.000 0.236 50 S C 1.483 176.004 174.600 -0.131 0.000 1.007 50 S CA 0.990 59.144 58.200 -0.077 0.000 0.965 50 S CB -0.358 62.843 63.200 0.001 0.000 0.773 50 S HN 0.117 nan 8.310 nan 0.000 0.504 51 K N 0.790 121.119 120.400 -0.119 0.000 2.400 51 K HA 0.363 4.683 4.320 0.001 0.000 0.194 51 K C 0.468 176.982 176.600 -0.144 0.000 1.033 51 K CA -0.037 56.187 56.287 -0.105 0.000 1.021 51 K CB -0.263 32.199 32.500 -0.064 0.000 0.808 51 K HN 0.451 nan 8.250 nan 0.000 0.505 52 L N 1.586 122.666 121.223 -0.237 0.000 2.417 52 L HA 0.115 4.455 4.340 0.001 0.000 0.268 52 L C 1.370 178.073 176.870 -0.278 0.000 1.158 52 L CA -0.004 54.682 54.840 -0.256 0.000 0.819 52 L CB 0.752 42.596 42.059 -0.358 0.000 1.112 52 L HN 0.002 nan 8.230 nan 0.000 0.458 53 K N 0.785 121.078 120.400 -0.177 0.000 4.623 53 K HA 0.114 4.434 4.320 0.001 0.000 0.211 53 K C 1.491 178.017 176.600 -0.122 0.000 1.111 53 K CA 0.577 56.778 56.287 -0.144 0.000 1.955 53 K CB -0.048 32.401 32.500 -0.084 0.000 2.808 53 K HN 0.578 nan 8.250 nan 0.000 0.599 54 S N -0.218 115.444 115.700 -0.063 0.000 2.507 54 S HA -0.008 4.463 4.470 0.001 0.000 0.235 54 S C 1.848 176.446 174.600 -0.003 0.000 0.988 54 S CA 0.881 59.063 58.200 -0.030 0.000 0.944 54 S CB -0.551 62.641 63.200 -0.014 0.000 0.762 54 S HN 0.631 nan 8.310 nan 0.000 0.526 55 G N 1.364 110.165 108.800 0.001 0.000 2.679 55 G HA2 -0.015 3.946 3.960 0.001 0.000 0.212 55 G HA3 -0.015 3.946 3.960 0.001 0.000 0.212 55 G C 1.561 176.560 174.900 0.164 0.000 1.137 55 G CA -0.142 45.006 45.100 0.080 0.000 0.787 55 G HN 0.518 nan 8.290 nan 0.000 0.534 56 R N -0.115 120.402 120.500 0.028 0.000 2.096 56 R HA -0.055 4.286 4.340 0.001 0.000 0.235 56 R C 2.309 178.787 176.300 0.298 0.000 1.127 56 R CA 1.193 57.325 56.100 0.053 0.000 0.968 56 R CB -0.125 29.961 30.300 -0.357 0.000 0.861 56 R HN 0.277 nan 8.270 nan 0.000 0.440 57 E N 0.471 120.777 120.200 0.176 0.000 2.070 57 E HA -0.163 4.187 4.350 0.001 0.000 0.197 57 E C 1.663 178.367 176.600 0.174 0.000 1.004 57 E CA 2.013 58.516 56.400 0.171 0.000 0.805 57 E CB -0.282 29.476 29.700 0.096 0.000 0.744 57 E HN 0.147 nan 8.360 nan 0.000 0.451 58 T N -0.186 114.444 114.554 0.127 0.000 2.788 58 T HA -0.116 4.235 4.350 0.001 0.000 0.268 58 T C 1.477 176.192 174.700 0.026 0.000 1.044 58 T CA 1.312 63.425 62.100 0.023 0.000 1.139 58 T CB -0.442 68.376 68.868 -0.083 0.000 0.867 58 T HN 0.142 nan 8.240 nan 0.000 0.454 59 F N 1.351 121.436 119.950 0.227 0.000 2.234 59 F HA 0.072 4.600 4.527 0.002 0.000 0.299 59 F C 2.537 178.529 175.800 0.321 0.000 1.087 59 F CA 0.712 58.885 58.000 0.288 0.000 1.340 59 F CB -0.225 38.998 39.000 0.373 0.000 1.031 59 F HN -0.027 nan 8.300 nan 0.000 0.500 60 R N -0.049 120.734 120.500 0.472 0.000 2.075 60 R HA -0.103 4.238 4.340 0.001 0.000 0.232 60 R C 2.289 178.794 176.300 0.342 0.000 1.126 60 R CA 1.187 57.531 56.100 0.406 0.000 0.963 60 R CB -0.354 30.154 30.300 0.346 0.000 0.858 60 R HN 0.264 nan 8.270 nan 0.000 0.435 61 R N 0.163 120.810 120.500 0.245 0.000 2.096 61 R HA -0.066 4.275 4.340 0.001 0.000 0.235 61 R C 2.329 178.782 176.300 0.256 0.000 1.127 61 R CA 1.446 57.655 56.100 0.182 0.000 0.968 61 R CB -0.204 30.138 30.300 0.070 0.000 0.861 61 R HN 0.234 nan 8.270 nan 0.000 0.440 62 M N -0.691 119.083 119.600 0.290 0.000 2.132 62 M HA -0.202 4.279 4.480 0.001 0.000 0.263 62 M C 2.200 178.798 176.300 0.497 0.000 1.065 62 M CA 1.539 57.081 55.300 0.403 0.000 1.122 62 M CB -0.364 32.411 32.600 0.292 0.000 1.365 62 M HN 0.397 nan 8.290 nan 0.000 0.411 63 W N 1.978 123.427 121.300 0.249 0.000 2.355 63 W HA -0.220 4.441 4.660 0.002 0.000 0.309 63 W C 1.813 178.443 176.519 0.185 0.000 1.206 63 W CA 1.165 58.624 57.345 0.191 0.000 1.284 63 W CB -0.070 29.461 29.460 0.117 0.000 1.145 63 W HN 0.059 nan 8.180 nan 0.000 0.502 64 K N -0.076 120.409 120.400 0.141 0.000 2.063 64 K HA -0.245 4.076 4.320 0.001 0.000 0.208 64 K C 1.532 178.142 176.600 0.017 0.000 1.048 64 K CA 1.897 58.175 56.287 -0.016 0.000 0.928 64 K CB -1.553 31.008 32.500 0.101 0.000 0.713 64 K HN 0.422 nan 8.250 nan 0.000 0.442 65 W N 1.779 123.083 121.300 0.008 0.000 2.358 65 W HA -0.122 4.537 4.660 -0.002 0.000 0.303 65 W C 1.751 178.264 176.519 -0.010 0.000 1.208 65 W CA 1.259 58.636 57.345 0.052 0.000 1.274 65 W CB -0.287 29.306 29.460 0.222 0.000 1.138 65 W HN -0.047 nan 8.180 nan 0.000 0.515 66 L N 0.174 121.478 121.223 0.135 0.000 2.131 66 L HA -0.246 4.095 4.340 0.001 0.000 0.210 66 L C 2.505 179.151 176.870 -0.373 0.000 1.092 66 L CA 1.458 56.232 54.840 -0.111 0.000 0.759 66 L CB -0.794 41.278 42.059 0.021 0.000 0.903 66 L HN 0.115 nan 8.230 nan 0.000 0.435 67 Q N -0.020 119.480 119.800 -0.500 0.000 2.269 67 Q HA -0.065 4.275 4.340 0.001 0.000 0.201 67 Q C 0.410 176.209 176.000 -0.335 0.000 0.946 67 Q CA 0.226 55.725 55.803 -0.507 0.000 0.877 67 Q CB 0.119 28.458 28.738 -0.664 0.000 0.963 67 Q HN 0.600 nan 8.270 nan 0.000 0.472 68 E N 2.455 122.470 120.200 -0.308 0.000 2.390 68 E HA 0.175 4.526 4.350 0.001 0.000 0.261 68 E C -2.295 174.141 176.600 -0.274 0.000 1.076 68 E CA -1.994 54.257 56.400 -0.248 0.000 0.905 68 E CB -0.055 29.525 29.700 -0.201 0.000 0.984 68 E HN -0.101 nan 8.360 nan 0.000 0.427 69 P HA -0.097 nan 4.420 nan 0.000 0.269 69 P C 0.124 177.284 177.300 -0.234 0.000 1.217 69 P CA 0.108 63.080 63.100 -0.213 0.000 0.783 69 P CB 0.759 32.353 31.700 -0.176 0.000 0.898 70 E N 1.155 121.204 120.200 -0.251 0.000 2.055 70 E HA -0.222 4.128 4.350 0.001 0.000 0.209 70 E C 1.946 178.534 176.600 -0.021 0.000 1.036 70 E CA 1.600 57.872 56.400 -0.213 0.000 0.849 70 E CB -0.590 28.970 29.700 -0.233 0.000 0.767 70 E HN 0.541 nan 8.360 nan 0.000 0.461 71 F N 0.972 120.832 119.950 -0.150 0.000 2.269 71 F HA -0.215 4.315 4.527 0.004 0.000 0.301 71 F C 2.860 178.601 175.800 -0.098 0.000 1.082 71 F CA 0.596 58.530 58.000 -0.111 0.000 1.360 71 F CB -0.090 38.863 39.000 -0.079 0.000 1.041 71 F HN 0.138 nan 8.300 nan 0.000 0.512 72 Q N 0.877 120.716 119.800 0.065 0.000 2.123 72 Q HA -0.153 4.188 4.340 0.001 0.000 0.199 72 Q C 2.228 178.214 176.000 -0.023 0.000 0.966 72 Q CA 1.142 56.948 55.803 0.006 0.000 0.845 72 Q CB 0.008 28.719 28.738 -0.045 0.000 0.907 72 Q HN 0.292 nan 8.270 nan 0.000 0.439 73 R N -0.390 120.017 120.500 -0.155 0.000 2.081 73 R HA -0.103 4.238 4.340 0.001 0.000 0.235 73 R C 2.345 178.736 176.300 0.152 0.000 1.131 73 R CA 1.775 57.716 56.100 -0.265 0.000 0.960 73 R CB -0.208 29.612 30.300 -0.799 0.000 0.856 73 R HN 0.389 nan 8.270 nan 0.000 0.436 74 M N -0.397 119.240 119.600 0.063 0.000 2.099 74 M HA -0.155 4.326 4.480 0.001 0.000 0.262 74 M C 2.506 178.864 176.300 0.098 0.000 1.067 74 M CA 1.428 56.784 55.300 0.093 0.000 1.124 74 M CB -0.262 32.342 32.600 0.007 0.000 1.353 74 M HN 0.098 nan 8.290 nan 0.000 0.410 75 S N 0.246 115.985 115.700 0.066 0.000 2.383 75 S HA -0.134 4.337 4.470 0.001 0.000 0.229 75 S C 1.894 176.540 174.600 0.077 0.000 1.030 75 S CA 1.433 59.661 58.200 0.047 0.000 1.002 75 S CB -0.155 63.066 63.200 0.035 0.000 0.829 75 S HN 0.509 nan 8.310 nan 0.000 0.467 76 A N 0.715 123.618 122.820 0.139 0.000 2.015 76 A HA 0.132 4.453 4.320 0.001 0.000 0.219 76 A C 1.627 179.280 177.584 0.114 0.000 1.163 76 A CA 0.826 52.953 52.037 0.150 0.000 0.646 76 A CB -0.495 18.672 19.000 0.279 0.000 0.806 76 A HN 0.497 nan 8.150 nan 0.000 0.448 77 L N 0.132 121.452 121.223 0.161 0.000 2.749 77 L HA -0.011 4.329 4.340 0.001 0.000 0.245 77 L C 1.770 178.668 176.870 0.045 0.000 1.156 77 L CA 1.194 56.097 54.840 0.106 0.000 0.890 77 L CB -0.669 41.490 42.059 0.167 0.000 1.036 77 L HN 0.603 nan 8.230 nan 0.000 0.441 78 R N -1.221 119.297 120.500 0.030 0.000 2.518 78 R HA 0.295 4.636 4.340 0.001 0.000 0.419 78 R C -0.302 175.998 176.300 -0.000 0.000 0.902 78 R CA -0.174 55.931 56.100 0.010 0.000 1.146 78 R CB 0.223 30.528 30.300 0.009 0.000 1.652 78 R HN 0.073 nan 8.270 nan 0.000 0.555 101 R N 2.235 122.711 120.500 -0.041 0.000 2.538 101 R HA 0.260 4.601 4.340 0.001 0.000 0.282 101 R C 0.321 176.573 176.300 -0.080 0.000 1.009 101 R CA -0.402 55.662 56.100 -0.060 0.000 1.063 101 R CB 0.085 30.348 30.300 -0.063 0.000 0.945 101 R HN 0.421 nan 8.270 nan 0.000 0.414 102 L N 3.317 124.477 121.223 -0.106 0.000 2.490 102 L HA 0.170 4.511 4.340 0.001 0.000 0.274 102 L C -0.811 175.930 176.870 -0.215 0.000 1.201 102 L CA 0.239 54.995 54.840 -0.139 0.000 0.869 102 L CB 0.692 42.656 42.059 -0.157 0.000 1.123 102 L HN 0.534 nan 8.230 nan 0.000 0.484 103 V N 6.577 126.394 119.914 -0.162 0.000 2.531 103 V HA 0.324 4.445 4.120 0.001 0.000 0.301 103 V C 0.021 176.081 176.094 -0.056 0.000 1.034 103 V CA -0.722 61.488 62.300 -0.150 0.000 0.865 103 V CB 1.572 33.363 31.823 -0.054 0.000 0.995 103 V HN 0.557 nan 8.190 nan 0.000 0.424 104 F N 3.222 123.175 119.950 0.005 0.000 2.538 104 F HA 0.211 4.738 4.527 0.001 0.000 0.371 104 F C 1.538 177.335 175.800 -0.005 0.000 1.087 104 F CA -0.168 57.828 58.000 -0.006 0.000 1.250 104 F CB 1.031 40.027 39.000 -0.006 0.000 1.110 104 F HN 0.626 nan 8.300 nan 0.000 0.570 105 T N -0.659 114.017 114.554 0.204 0.000 2.860 105 T HA 0.010 4.360 4.350 0.001 0.000 0.299 105 T C 1.000 175.745 174.700 0.075 0.000 1.045 105 T CA -0.914 61.245 62.100 0.099 0.000 1.071 105 T CB 0.917 69.821 68.868 0.060 0.000 0.985 105 T HN 0.566 nan 8.240 nan 0.000 0.537 106 D N 0.547 120.974 120.400 0.046 0.000 2.158 106 D HA -0.142 4.498 4.640 0.001 0.000 0.197 106 D C 2.089 178.388 176.300 -0.002 0.000 0.995 106 D CA 1.079 55.094 54.000 0.025 0.000 0.846 106 D CB -0.166 40.643 40.800 0.015 0.000 0.941 106 D HN 0.423 nan 8.370 nan 0.000 0.456 107 V N 0.921 120.829 119.914 -0.009 0.000 2.427 107 V HA -0.261 3.860 4.120 0.001 0.000 0.248 107 V C 2.155 178.205 176.094 -0.073 0.000 1.051 107 V CA 1.745 64.027 62.300 -0.031 0.000 1.048 107 V CB -0.163 31.647 31.823 -0.022 0.000 0.666 107 V HN 0.146 nan 8.190 nan 0.000 0.456 108 Q N -0.361 119.385 119.800 -0.090 0.000 2.016 108 Q HA -0.204 4.137 4.340 0.001 0.000 0.200 108 Q C 2.482 178.260 176.000 -0.371 0.000 0.978 108 Q CA 1.949 57.620 55.803 -0.220 0.000 0.833 108 Q CB -0.378 28.251 28.738 -0.181 0.000 0.895 108 Q HN 0.574 nan 8.270 nan 0.000 0.427 109 R N 1.048 121.400 120.500 -0.246 0.000 2.094 109 R HA -0.189 4.152 4.340 0.001 0.000 0.239 109 R C 2.268 178.568 176.300 0.000 0.000 1.137 109 R CA 1.760 57.767 56.100 -0.156 0.000 0.943 109 R CB -0.021 30.328 30.300 0.082 0.000 0.850 109 R HN 0.163 nan 8.270 nan 0.000 0.433 110 R N -0.840 119.648 120.500 -0.020 0.000 2.081 110 R HA -0.088 4.253 4.340 0.001 0.000 0.235 110 R C 2.338 178.621 176.300 -0.027 0.000 1.131 110 R CA 2.022 58.123 56.100 0.002 0.000 0.960 110 R CB -0.483 29.805 30.300 -0.021 0.000 0.856 110 R HN 0.314 nan 8.270 nan 0.000 0.436 111 T N 1.766 116.256 114.554 -0.107 0.000 2.746 111 T HA -0.087 4.263 4.350 0.001 0.000 0.267 111 T C 1.792 176.372 174.700 -0.199 0.000 1.039 111 T CA 0.852 62.880 62.100 -0.121 0.000 1.142 111 T CB -0.084 68.704 68.868 -0.133 0.000 0.866 111 T HN 0.005 nan 8.240 nan 0.000 0.444 112 L N 0.674 121.621 121.223 -0.461 0.000 2.017 112 L HA -0.082 4.258 4.340 0.001 0.000 0.208 112 L C 2.348 178.885 176.870 -0.555 0.000 1.073 112 L CA 2.048 56.347 54.840 -0.901 0.000 0.745 112 L CB -1.562 39.270 42.059 -2.044 0.000 0.894 112 L HN 0.391 nan 8.230 nan 0.000 0.432 113 H N -0.531 118.397 119.070 -0.235 0.000 2.353 113 H HA -0.045 4.512 4.556 0.001 0.000 0.300 113 H C 2.184 177.598 175.328 0.144 0.000 1.090 113 H CA 1.454 57.574 56.048 0.120 0.000 1.327 113 H CB -0.173 29.647 29.762 0.097 0.000 1.383 113 H HN 0.356 nan 8.280 nan 0.000 0.508 114 A N 0.849 123.767 122.820 0.165 0.000 1.892 114 A HA -0.183 4.138 4.320 0.001 0.000 0.218 114 A C 2.364 180.026 177.584 0.130 0.000 1.188 114 A CA 1.837 53.944 52.037 0.116 0.000 0.631 114 A CB -0.817 18.218 19.000 0.057 0.000 0.822 114 A HN 0.381 nan 8.150 nan 0.000 0.447 115 I N -2.143 118.511 120.570 0.139 0.000 2.252 115 I HA -0.208 3.962 4.170 0.001 0.000 0.245 115 I C 2.359 178.679 176.117 0.338 0.000 1.102 115 I CA 1.498 62.924 61.300 0.210 0.000 1.385 115 I CB -0.358 37.798 38.000 0.261 0.000 1.064 115 I HN 0.464 nan 8.210 nan 0.000 0.414 116 F N 2.047 122.148 119.950 0.251 0.000 2.202 116 F HA -0.279 4.248 4.527 0.001 0.000 0.301 116 F C 2.560 178.470 175.800 0.183 0.000 1.082 116 F CA 1.564 59.742 58.000 0.296 0.000 1.313 116 F CB -0.057 39.073 39.000 0.216 0.000 1.024 116 F HN -0.100 nan 8.300 nan 0.000 0.495 117 K N 0.101 120.555 120.400 0.089 0.000 2.097 117 K HA -0.186 4.134 4.320 0.001 0.000 0.206 117 K C 1.678 178.234 176.600 -0.073 0.000 1.049 117 K CA 1.777 58.043 56.287 -0.035 0.000 0.933 117 K CB -0.021 32.510 32.500 0.052 0.000 0.717 117 K HN 0.290 nan 8.250 nan 0.000 0.442 118 E N -0.171 120.025 120.200 -0.007 0.000 2.201 118 E HA 0.004 4.354 4.350 0.001 0.000 0.193 118 E C 0.198 176.787 176.600 -0.018 0.000 0.957 118 E CA 0.293 56.686 56.400 -0.010 0.000 0.858 118 E CB 0.147 29.860 29.700 0.020 0.000 0.816 118 E HN 0.145 nan 8.360 nan 0.000 0.475 119 N N 1.069 119.786 118.700 0.028 0.000 2.491 119 N HA 0.080 4.821 4.740 0.001 0.000 0.274 119 N C 0.434 176.010 175.510 0.111 0.000 1.023 119 N CA -0.116 52.956 53.050 0.037 0.000 0.902 119 N CB 1.127 39.638 38.487 0.039 0.000 1.267 119 N HN -0.230 nan 8.380 nan 0.000 0.503 120 K N 2.098 122.506 120.400 0.013 0.000 2.243 120 K HA 0.124 4.444 4.320 0.001 0.000 0.201 120 K C 0.019 176.785 176.600 0.276 0.000 1.051 120 K CA 0.731 57.089 56.287 0.119 0.000 0.970 120 K CB 0.496 32.971 32.500 -0.040 0.000 0.755 120 K HN 0.460 nan 8.250 nan 0.000 0.465 121 R N 1.738 122.286 120.500 0.080 0.000 2.629 121 R HA 0.220 4.561 4.340 0.001 0.000 0.277 121 R C -2.507 173.726 176.300 -0.112 0.000 1.637 121 R CA -1.212 54.889 56.100 0.002 0.000 1.663 121 R CB 1.084 31.394 30.300 0.017 0.000 1.228 121 R HN 0.014 nan 8.270 nan 0.000 0.632 122 P HA -0.011 nan 4.420 nan 0.000 0.271 122 P C 0.176 177.350 177.300 -0.210 0.000 1.216 122 P CA -0.008 62.915 63.100 -0.294 0.000 0.776 122 P CB 1.219 32.590 31.700 -0.549 0.000 0.881 123 S N 1.807 117.428 115.700 -0.131 0.000 2.587 123 S HA 0.030 4.501 4.470 0.001 0.000 0.260 123 S C 1.370 175.918 174.600 -0.086 0.000 1.353 123 S CA -0.243 57.905 58.200 -0.086 0.000 0.995 123 S CB 0.722 63.887 63.200 -0.058 0.000 0.912 123 S HN 0.567 nan 8.310 nan 0.000 0.568 124 K N 0.483 120.851 120.400 -0.054 0.000 2.057 124 K HA -0.153 4.168 4.320 0.001 0.000 0.207 124 K C 1.802 178.383 176.600 -0.033 0.000 1.049 124 K CA 1.714 57.978 56.287 -0.038 0.000 0.931 124 K CB -0.344 32.143 32.500 -0.020 0.000 0.714 124 K HN 0.671 nan 8.250 nan 0.000 0.440 125 E N 1.007 121.189 120.200 -0.030 0.000 2.049 125 E HA -0.222 4.129 4.350 0.001 0.000 0.198 125 E C 1.793 178.377 176.600 -0.028 0.000 1.007 125 E CA 1.186 57.572 56.400 -0.023 0.000 0.809 125 E CB -0.433 29.255 29.700 -0.021 0.000 0.749 125 E HN 0.234 nan 8.360 nan 0.000 0.450 126 L N 1.052 122.249 121.223 -0.044 0.000 2.042 126 L HA -0.221 4.119 4.340 0.001 0.000 0.210 126 L C 1.948 178.790 176.870 -0.047 0.000 1.076 126 L CA 1.890 56.701 54.840 -0.049 0.000 0.749 126 L CB -0.659 41.355 42.059 -0.074 0.000 0.893 126 L HN 0.145 nan 8.230 nan 0.000 0.432 127 Q N -0.590 119.169 119.800 -0.070 0.000 2.096 127 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 127 Q C 2.317 178.324 176.000 0.011 0.000 0.982 127 Q CA 2.098 57.880 55.803 -0.035 0.000 0.850 127 Q CB -0.235 28.476 28.738 -0.045 0.000 0.901 127 Q HN 0.595 nan 8.270 nan 0.000 0.422 128 I N 0.262 120.833 120.570 0.002 0.000 2.179 128 I HA -0.278 3.892 4.170 0.001 0.000 0.242 128 I C 2.172 178.295 176.117 0.011 0.000 1.088 128 I CA 1.251 62.557 61.300 0.011 0.000 1.357 128 I CB -0.405 37.597 38.000 0.004 0.000 1.051 128 I HN 0.223 nan 8.210 nan 0.000 0.409 129 T N 1.183 115.739 114.554 0.003 0.000 2.746 129 T HA -0.121 4.229 4.350 0.001 0.000 0.267 129 T C 1.920 176.625 174.700 0.009 0.000 1.039 129 T CA 1.294 63.396 62.100 0.004 0.000 1.142 129 T CB -0.246 68.621 68.868 -0.002 0.000 0.866 129 T HN 0.245 nan 8.240 nan 0.000 0.444 130 I N 1.849 122.429 120.570 0.016 0.000 2.179 130 I HA -0.212 3.959 4.170 0.001 0.000 0.242 130 I C 2.852 178.981 176.117 0.020 0.000 1.088 130 I CA 1.528 62.842 61.300 0.024 0.000 1.357 130 I CB -0.492 37.547 38.000 0.065 0.000 1.051 130 I HN 0.348 nan 8.210 nan 0.000 0.409 131 S N 0.354 116.074 115.700 0.033 0.000 2.382 131 S HA -0.243 4.228 4.470 0.001 0.000 0.228 131 S C 1.911 176.525 174.600 0.023 0.000 1.027 131 S CA 1.008 59.229 58.200 0.035 0.000 0.991 131 S CB -0.521 62.708 63.200 0.048 0.000 0.823 131 S HN 0.490 nan 8.310 nan 0.000 0.469 132 Q N 0.610 120.420 119.800 0.017 0.000 2.046 132 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 132 Q C 2.443 178.448 176.000 0.007 0.000 0.975 132 Q CA 1.700 57.510 55.803 0.012 0.000 0.836 132 Q CB -0.287 28.456 28.738 0.009 0.000 0.896 132 Q HN 0.621 nan 8.270 nan 0.000 0.428 133 Q N 0.513 120.315 119.800 0.004 0.000 2.224 133 Q HA -0.067 4.274 4.340 0.001 0.000 0.203 133 Q C 1.374 177.369 176.000 -0.008 0.000 0.970 133 Q CA 1.212 57.014 55.803 -0.002 0.000 0.865 133 Q CB 0.167 28.902 28.738 -0.005 0.000 0.922 133 Q HN 0.356 nan 8.270 nan 0.000 0.445 134 L N -1.937 119.280 121.223 -0.009 0.000 2.616 134 L HA 0.322 4.663 4.340 0.001 0.000 0.229 134 L C 0.951 177.823 176.870 0.004 0.000 1.110 134 L CA 0.321 55.150 54.840 -0.017 0.000 0.884 134 L CB 0.207 42.236 42.059 -0.049 0.000 1.115 134 L HN 0.422 nan 8.230 nan 0.000 0.481 135 G N 1.288 110.096 108.800 0.014 0.000 2.182 135 G HA2 -0.254 3.707 3.960 0.001 0.000 0.248 135 G HA3 -0.254 3.707 3.960 0.001 0.000 0.248 135 G C -0.164 174.759 174.900 0.038 0.000 1.042 135 G CA 0.088 45.202 45.100 0.023 0.000 0.775 135 G HN 0.228 nan 8.290 nan 0.000 0.501 136 L N -0.934 120.316 121.223 0.046 0.000 2.303 136 L HA 0.640 4.981 4.340 0.001 0.000 0.266 136 L C 0.664 177.571 176.870 0.063 0.000 1.011 136 L CA -1.222 53.661 54.840 0.071 0.000 0.818 136 L CB 1.429 43.550 42.059 0.104 0.000 1.326 136 L HN 0.125 nan 8.230 nan 0.000 0.435 137 E N 0.232 120.473 120.200 0.069 0.000 2.373 137 E HA 0.028 4.379 4.350 0.001 0.000 0.263 137 E C 0.502 177.146 176.600 0.073 0.000 1.073 137 E CA -0.372 56.063 56.400 0.058 0.000 0.894 137 E CB 1.319 31.049 29.700 0.050 0.000 1.008 137 E HN 0.376 nan 8.360 nan 0.000 0.420 138 L N 3.072 124.332 121.223 0.062 0.000 2.042 138 L HA -0.240 4.100 4.340 0.001 0.000 0.210 138 L C 2.163 179.087 176.870 0.090 0.000 1.076 138 L CA 2.380 57.263 54.840 0.070 0.000 0.749 138 L CB -0.682 41.407 42.059 0.049 0.000 0.893 138 L HN 0.668 nan 8.230 nan 0.000 0.432 139 S N -2.395 113.350 115.700 0.074 0.000 2.370 139 S HA -0.241 4.230 4.470 0.001 0.000 0.226 139 S C 1.899 176.563 174.600 0.107 0.000 1.033 139 S CA 1.812 60.058 58.200 0.077 0.000 1.011 139 S CB -1.413 61.818 63.200 0.052 0.000 0.852 139 S HN 0.553 nan 8.310 nan 0.000 0.457 140 T N 2.039 116.663 114.554 0.118 0.000 2.746 140 T HA -0.000 4.350 4.350 0.001 0.000 0.267 140 T C 1.896 176.748 174.700 0.254 0.000 1.039 140 T CA 1.392 63.592 62.100 0.166 0.000 1.142 140 T CB -0.528 68.443 68.868 0.173 0.000 0.866 140 T HN 0.305 nan 8.240 nan 0.000 0.444 141 V N 1.079 121.128 119.914 0.225 0.000 2.358 141 V HA -0.137 3.983 4.120 0.001 0.000 0.246 141 V C 2.683 179.018 176.094 0.401 0.000 1.047 141 V CA 1.835 64.305 62.300 0.282 0.000 1.035 141 V CB -0.755 31.204 31.823 0.228 0.000 0.658 141 V HN 0.483 nan 8.190 nan 0.000 0.452 142 S N 0.522 116.385 115.700 0.273 0.000 2.370 142 S HA -0.231 4.239 4.470 0.001 0.000 0.226 142 S C 1.940 176.680 174.600 0.232 0.000 1.033 142 S CA 1.887 60.234 58.200 0.244 0.000 1.011 142 S CB -0.461 62.817 63.200 0.131 0.000 0.852 142 S HN 0.647 nan 8.310 nan 0.000 0.457 143 N N 0.626 119.435 118.700 0.181 0.000 2.166 143 N HA -0.081 4.659 4.740 0.001 0.000 0.186 143 N C 1.420 176.985 175.510 0.092 0.000 1.019 143 N CA 1.297 54.417 53.050 0.116 0.000 0.856 143 N CB -0.729 37.816 38.487 0.096 0.000 0.993 143 N HN 0.597 nan 8.380 nan 0.000 0.426 144 F N 0.755 120.726 119.950 0.036 0.000 2.102 144 F HA -0.128 4.399 4.527 0.001 0.000 0.298 144 F C 1.828 177.419 175.800 -0.347 0.000 1.105 144 F CA 1.331 59.239 58.000 -0.153 0.000 1.239 144 F CB -0.439 38.377 39.000 -0.307 0.000 0.991 144 F HN -0.127 nan 8.300 nan 0.000 0.474 145 F N 0.106 119.963 119.950 -0.155 0.000 2.234 145 F HA -0.175 4.352 4.527 0.001 0.000 0.299 145 F C 2.602 178.226 175.800 -0.292 0.000 1.087 145 F CA 1.482 59.309 58.000 -0.289 0.000 1.340 145 F CB -0.696 38.335 39.000 0.052 0.000 1.031 145 F HN 0.081 nan 8.300 nan 0.000 0.500 146 M N 0.375 119.965 119.600 -0.017 0.000 2.067 146 M HA -0.231 4.250 4.480 0.001 0.000 0.260 146 M C 1.862 178.070 176.300 -0.153 0.000 1.069 146 M CA 1.924 57.200 55.300 -0.040 0.000 1.117 146 M CB -0.285 32.314 32.600 -0.002 0.000 1.334 146 M HN 0.029 nan 8.290 nan 0.000 0.407 147 N N 0.938 119.492 118.700 -0.244 0.000 2.270 147 N HA -0.042 4.699 4.740 0.001 0.000 0.181 147 N C 1.791 177.044 175.510 -0.428 0.000 1.016 147 N CA 1.524 54.410 53.050 -0.273 0.000 0.870 147 N CB -0.457 37.893 38.487 -0.228 0.000 0.979 147 N HN 0.507 nan 8.380 nan 0.000 0.431 148 A N 1.861 124.187 122.820 -0.823 0.000 1.877 148 A HA -0.106 4.215 4.320 0.001 0.000 0.216 148 A C 2.272 179.499 177.584 -0.595 0.000 1.186 148 A CA 1.066 52.426 52.037 -1.127 0.000 0.620 148 A CB -0.389 17.168 19.000 -2.405 0.000 0.822 148 A HN 0.207 nan 8.150 nan 0.000 0.443 149 R N -0.763 119.545 120.500 -0.321 0.000 2.081 149 R HA -0.151 4.190 4.340 0.001 0.000 0.235 149 R C 2.536 178.846 176.300 0.016 0.000 1.131 149 R CA 1.628 57.770 56.100 0.070 0.000 0.960 149 R CB -0.352 30.019 30.300 0.118 0.000 0.856 149 R HN 0.712 nan 8.270 nan 0.000 0.436 150 R N 1.230 121.696 120.500 -0.058 0.000 2.092 150 R HA -0.086 4.255 4.340 0.001 0.000 0.231 150 R C 1.304 177.589 176.300 -0.026 0.000 1.119 150 R CA 1.490 57.570 56.100 -0.034 0.000 0.970 150 R CB 0.013 30.284 30.300 -0.047 0.000 0.864 150 R HN 0.062 nan 8.270 nan 0.000 0.440 151 R N 0.534 120.998 120.500 -0.060 0.000 2.427 151 R HA 0.118 4.458 4.340 0.001 0.000 0.262 151 R C 1.702 178.005 176.300 0.007 0.000 0.943 151 R CA 0.476 56.558 56.100 -0.030 0.000 1.081 151 R CB 0.737 31.006 30.300 -0.052 0.000 1.166 151 R HN 0.365 nan 8.270 nan 0.000 0.534 152 S N 0.220 115.946 115.700 0.043 0.000 2.423 152 S HA -0.074 4.397 4.470 0.001 0.000 0.231 152 S C 1.665 176.323 174.600 0.097 0.000 1.014 152 S CA 0.640 58.919 58.200 0.131 0.000 0.965 152 S CB 0.071 63.419 63.200 0.248 0.000 0.785 152 S HN 0.251 nan 8.310 nan 0.000 0.495 153 L N 0.854 122.116 121.223 0.065 0.000 2.537 153 L HA 0.286 4.627 4.340 0.001 0.000 0.224 153 L C 0.548 177.443 176.870 0.040 0.000 1.065 153 L CA 1.545 56.415 54.840 0.049 0.000 0.860 153 L CB -0.247 41.835 42.059 0.039 0.000 1.086 153 L HN 0.625 nan 8.230 nan 0.000 0.482 154 D N -1.600 118.822 120.400 0.037 0.000 4.199 154 D HA -0.013 4.628 4.640 0.001 0.000 0.160 154 D C -0.018 176.300 176.300 0.030 0.000 1.723 154 D CA -0.503 53.517 54.000 0.034 0.000 1.124 154 D CB 1.098 41.919 40.800 0.036 0.000 2.455 154 D HN -0.159 nan 8.370 nan 0.000 0.420 155 K N 0.000 120.421 120.400 0.034 0.000 2.780 155 K HA 0.000 4.321 4.320 0.001 0.000 0.191 155 K CA 0.000 56.307 56.287 0.033 0.000 0.838 155 K CB 0.000 32.515 32.500 0.025 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543