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 2eiv_1_J DATA FIRST_RESID 2 DATA SEQUENCE ERVAVVGVPM DLXXXXXGVD MGPSALRYAR LLEQLEDLGY TVEDLGDVPV DATA SEQUENCE SXXXXXXXXX XXLAYLEEIR AAALVLKERL AALPEGVFPI VLGGDHSLSM DATA SEQUENCE GSVAGAARGR RVGVVWVDAH ADFNTPETSX SGNVHGMPLA VLSGLGHPRL DATA SEQUENCE TEVFRAVDPK DVVLVGVRSL DPGEKRLLKE AGVRVYTMHE VDRLGVARIA DATA SEQUENCE EEVLKHLQGL PLHVSLDADV LDPTLAPGVG TPVPGGLTYR EAHLLMEILA DATA SEQUENCE ESGRVQSLDL VEVNPILDER NRTAEMLVGL ALSLLGKRIF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.636 176.600 0.061 0.000 1.382 2 E CA 0.000 56.292 56.400 -0.179 0.000 0.976 2 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 3 R N 1.607 122.196 120.500 0.148 0.000 2.393 3 R HA 0.690 5.030 4.340 0.000 0.000 0.310 3 R C -1.171 175.266 176.300 0.228 0.000 0.968 3 R CA -0.535 55.665 56.100 0.166 0.000 0.867 3 R CB 2.541 32.904 30.300 0.106 0.000 1.124 3 R HN -0.122 nan 8.270 nan 0.000 0.450 4 V N 1.603 121.631 119.914 0.190 0.000 2.823 4 V HA 0.717 4.837 4.120 0.000 0.000 0.312 4 V C -0.755 175.399 176.094 0.100 0.000 1.072 4 V CA -0.807 61.585 62.300 0.154 0.000 0.937 4 V CB 2.078 33.922 31.823 0.036 0.000 1.013 4 V HN 0.897 nan 8.190 nan 0.000 0.430 5 A N 3.543 126.427 122.820 0.106 0.000 2.343 5 A HA 0.842 5.162 4.320 0.000 0.000 0.308 5 A C -1.144 176.472 177.584 0.054 0.000 1.092 5 A CA -0.499 51.578 52.037 0.067 0.000 0.751 5 A CB 1.630 20.668 19.000 0.064 0.000 1.203 5 A HN 0.657 nan 8.150 nan 0.000 0.452 6 V N 2.764 122.693 119.914 0.025 0.000 2.370 6 V HA 0.587 4.707 4.120 0.000 0.000 0.283 6 V C -0.306 175.791 176.094 0.005 0.000 1.023 6 V CA -0.539 61.767 62.300 0.010 0.000 0.857 6 V CB 1.288 33.104 31.823 -0.012 0.000 0.985 6 V HN 0.840 nan 8.190 nan 0.000 0.443 7 V N 4.974 124.892 119.914 0.007 0.000 2.577 7 V HA 0.886 5.006 4.120 0.000 0.000 0.303 7 V C 0.461 176.552 176.094 -0.004 0.000 1.042 7 V CA 0.092 62.394 62.300 0.003 0.000 0.872 7 V CB 1.649 33.478 31.823 0.011 0.000 0.998 7 V HN 0.928 nan 8.190 nan 0.000 0.423 8 G N 4.138 112.933 108.800 -0.009 0.000 2.562 8 G HA2 0.561 4.521 3.960 0.000 0.000 0.275 8 G HA3 0.561 4.521 3.960 0.000 0.000 0.275 8 G C -0.845 174.049 174.900 -0.010 0.000 1.196 8 G CA -0.358 44.734 45.100 -0.013 0.000 0.908 8 G HN 1.168 nan 8.290 nan 0.000 0.524 9 V N 1.268 121.173 119.914 -0.015 0.000 2.791 9 V HA 0.185 4.305 4.120 0.000 0.000 0.258 9 V C -2.298 173.783 176.094 -0.022 0.000 0.875 9 V CA -0.741 61.550 62.300 -0.015 0.000 0.922 9 V CB 1.967 33.780 31.823 -0.016 0.000 1.034 9 V HN 0.602 nan 8.190 nan 0.000 0.492 10 P HA 0.014 nan 4.420 nan 0.000 0.290 10 P C 0.212 177.493 177.300 -0.031 0.000 1.584 10 P CA 0.510 63.597 63.100 -0.022 0.000 0.813 10 P CB -0.195 31.497 31.700 -0.012 0.000 1.775 11 M N 1.270 120.848 119.600 -0.037 0.000 2.216 11 M HA 0.312 4.792 4.480 0.000 0.000 0.356 11 M C -0.456 175.803 176.300 -0.068 0.000 1.205 11 M CA 0.191 55.463 55.300 -0.046 0.000 1.122 11 M CB 0.784 33.364 32.600 -0.033 0.000 1.571 11 M HN -0.277 nan 8.290 nan 0.000 0.464 12 D N 5.461 125.806 120.400 -0.090 0.000 2.934 12 D HA 0.353 4.993 4.640 0.000 0.000 0.249 12 D C -1.902 174.305 176.300 -0.155 0.000 1.293 12 D CA -0.161 53.774 54.000 -0.109 0.000 0.812 12 D CB 0.166 40.908 40.800 -0.097 0.000 1.439 12 D HN 0.610 nan 8.370 nan 0.000 0.555 20 V N -1.080 118.793 119.914 -0.069 0.000 3.383 20 V HA 0.010 4.130 4.120 0.000 0.000 0.272 20 V C 2.014 178.069 176.094 -0.065 0.000 1.181 20 V CA 1.735 63.989 62.300 -0.077 0.000 1.171 20 V CB -0.194 31.559 31.823 -0.117 0.000 0.800 20 V HN 0.539 nan 8.190 nan 0.000 0.515 21 D N 1.327 121.693 120.400 -0.056 0.000 2.183 21 D HA -0.211 4.429 4.640 0.000 0.000 0.203 21 D C 1.751 178.036 176.300 -0.026 0.000 0.969 21 D CA 1.358 55.332 54.000 -0.044 0.000 0.842 21 D CB -0.359 40.415 40.800 -0.043 0.000 0.957 21 D HN 0.542 nan 8.370 nan 0.000 0.484 22 M N 0.493 120.080 119.600 -0.021 0.000 2.659 22 M HA 0.215 4.695 4.480 0.000 0.000 0.243 22 M C 2.049 178.351 176.300 0.003 0.000 1.111 22 M CA 0.512 55.811 55.300 -0.003 0.000 1.070 22 M CB 0.275 32.873 32.600 -0.004 0.000 1.525 22 M HN 0.062 nan 8.290 nan 0.000 0.517 23 G N 1.993 110.784 108.800 -0.016 0.000 2.418 23 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 23 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 23 G C -1.009 173.888 174.900 -0.005 0.000 1.158 23 G CA 0.578 45.667 45.100 -0.018 0.000 0.771 23 G HN 0.347 nan 8.290 nan 0.000 0.545 24 P HA 0.004 nan 4.420 nan 0.000 0.220 24 P C 2.178 179.485 177.300 0.012 0.000 1.148 24 P CA 1.265 64.359 63.100 -0.009 0.000 0.803 24 P CB 0.106 31.797 31.700 -0.015 0.000 0.782 25 S N -0.508 115.223 115.700 0.052 0.000 2.345 25 S HA -0.096 4.374 4.470 0.000 0.000 0.219 25 S C 2.059 176.796 174.600 0.228 0.000 1.031 25 S CA 1.233 59.513 58.200 0.133 0.000 0.984 25 S CB -1.116 62.208 63.200 0.207 0.000 0.874 25 S HN 0.100 nan 8.310 nan 0.000 0.451 26 A N 1.662 124.582 122.820 0.167 0.000 1.903 26 A HA -0.145 4.175 4.320 0.000 0.000 0.219 26 A C 2.094 179.746 177.584 0.115 0.000 1.191 26 A CA 1.584 53.708 52.037 0.145 0.000 0.638 26 A CB -0.991 18.041 19.000 0.055 0.000 0.823 26 A HN 0.474 nan 8.150 nan 0.000 0.451 27 L N -1.482 119.770 121.223 0.049 0.000 2.191 27 L HA -0.158 4.182 4.340 0.000 0.000 0.212 27 L C 2.800 179.665 176.870 -0.008 0.000 1.103 27 L CA 1.223 56.069 54.840 0.011 0.000 0.769 27 L CB -0.352 41.696 42.059 -0.018 0.000 0.908 27 L HN 0.363 nan 8.230 nan 0.000 0.438 28 R N -1.625 118.856 120.500 -0.031 0.000 2.161 28 R HA -0.060 4.280 4.340 0.000 0.000 0.213 28 R C 1.941 178.125 176.300 -0.194 0.000 1.055 28 R CA 0.759 56.780 56.100 -0.133 0.000 0.996 28 R CB -0.078 30.095 30.300 -0.211 0.000 0.901 28 R HN 0.259 nan 8.270 nan 0.000 0.456 29 Y N 0.168 120.459 120.300 -0.014 0.000 2.561 29 Y HA 0.047 4.597 4.550 0.000 0.000 0.291 29 Y C 2.057 177.951 175.900 -0.011 0.000 1.141 29 Y CA 0.592 58.685 58.100 -0.012 0.000 1.303 29 Y CB 0.093 38.546 38.460 -0.012 0.000 1.015 29 Y HN 0.060 nan 8.280 nan 0.000 0.547 30 A N 0.040 122.917 122.820 0.094 0.000 2.235 30 A HA 0.064 4.384 4.320 0.000 0.000 0.208 30 A C 1.104 178.702 177.584 0.023 0.000 1.172 30 A CA 0.200 52.271 52.037 0.056 0.000 0.786 30 A CB -0.517 18.506 19.000 0.038 0.000 0.804 30 A HN 0.473 nan 8.150 nan 0.000 0.479 31 R N -2.681 117.818 120.500 -0.001 0.000 3.656 31 R HA -0.215 4.125 4.340 0.000 0.000 0.297 31 R C 0.919 177.202 176.300 -0.028 0.000 1.166 31 R CA 0.637 56.724 56.100 -0.020 0.000 0.799 31 R CB -2.601 27.698 30.300 -0.001 0.000 1.285 31 R HN 0.544 nan 8.270 nan 0.000 0.477 32 L N 0.656 121.857 121.223 -0.037 0.000 1.997 32 L HA -0.210 4.131 4.340 0.000 0.000 0.216 32 L C 1.970 178.806 176.870 -0.056 0.000 1.074 32 L CA 2.339 57.150 54.840 -0.048 0.000 0.763 32 L CB -0.527 41.500 42.059 -0.054 0.000 0.890 32 L HN 0.406 nan 8.230 nan 0.000 0.434 33 L N -0.375 120.815 121.223 -0.055 0.000 1.915 33 L HA -0.295 4.046 4.340 0.000 0.000 0.225 33 L C 2.527 179.376 176.870 -0.035 0.000 1.084 33 L CA 2.115 56.926 54.840 -0.048 0.000 0.788 33 L CB -0.719 41.310 42.059 -0.049 0.000 0.892 33 L HN 0.335 nan 8.230 nan 0.000 0.434 34 E N -0.455 119.728 120.200 -0.028 0.000 2.149 34 E HA -0.364 3.986 4.350 0.000 0.000 0.215 34 E C 2.066 178.660 176.600 -0.010 0.000 1.055 34 E CA 2.284 58.675 56.400 -0.015 0.000 0.870 34 E CB -0.465 29.227 29.700 -0.013 0.000 0.764 34 E HN 0.535 nan 8.360 nan 0.000 0.463 35 Q N -0.266 119.525 119.800 -0.015 0.000 2.135 35 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 35 Q C 2.413 178.402 176.000 -0.018 0.000 0.981 35 Q CA 1.108 56.904 55.803 -0.012 0.000 0.856 35 Q CB -0.225 28.504 28.738 -0.014 0.000 0.902 35 Q HN 0.338 nan 8.270 nan 0.000 0.425 36 L N 0.595 121.791 121.223 -0.046 0.000 2.083 36 L HA -0.207 4.133 4.340 0.000 0.000 0.209 36 L C 2.147 179.033 176.870 0.026 0.000 1.083 36 L CA 1.262 56.055 54.840 -0.078 0.000 0.752 36 L CB -0.205 41.766 42.059 -0.147 0.000 0.899 36 L HN 0.237 nan 8.230 nan 0.000 0.433 37 E N -0.338 119.880 120.200 0.031 0.000 2.072 37 E HA -0.203 4.147 4.350 0.000 0.000 0.191 37 E C 1.618 178.251 176.600 0.056 0.000 0.985 37 E CA 1.113 57.547 56.400 0.058 0.000 0.801 37 E CB -0.135 29.584 29.700 0.031 0.000 0.750 37 E HN 0.491 nan 8.360 nan 0.000 0.452 38 D N 0.940 121.361 120.400 0.036 0.000 2.221 38 D HA -0.144 4.496 4.640 0.000 0.000 0.204 38 D C 1.740 178.070 176.300 0.049 0.000 0.982 38 D CA 0.699 54.719 54.000 0.032 0.000 0.857 38 D CB -0.025 40.788 40.800 0.021 0.000 0.934 38 D HN 0.095 nan 8.370 nan 0.000 0.475 39 L N -0.163 121.105 121.223 0.076 0.000 2.610 39 L HA 0.173 4.513 4.340 0.000 0.000 0.232 39 L C 1.367 178.334 176.870 0.163 0.000 1.149 39 L CA 0.982 55.896 54.840 0.122 0.000 0.872 39 L CB -0.233 41.908 42.059 0.137 0.000 0.992 39 L HN 0.189 nan 8.230 nan 0.000 0.447 40 G N -2.402 106.468 108.800 0.117 0.000 2.157 40 G HA2 -0.331 3.629 3.960 0.000 0.000 0.239 40 G HA3 -0.331 3.629 3.960 0.000 0.000 0.239 40 G C 0.214 175.115 174.900 0.002 0.000 0.982 40 G CA 0.278 45.401 45.100 0.038 0.000 0.650 40 G HN 0.390 nan 8.290 nan 0.000 0.527 41 Y N 0.566 120.850 120.300 -0.027 0.000 2.418 41 Y HA 0.606 5.156 4.550 0.000 0.000 0.327 41 Y C 1.215 177.106 175.900 -0.015 0.000 1.309 41 Y CA 0.252 58.336 58.100 -0.025 0.000 1.423 41 Y CB 1.407 39.842 38.460 -0.042 0.000 1.423 41 Y HN 0.263 nan 8.280 nan 0.000 0.532 42 T N -0.853 113.797 114.554 0.162 0.000 2.815 42 T HA 0.646 4.996 4.350 0.000 0.000 0.289 42 T C -1.287 173.473 174.700 0.099 0.000 1.000 42 T CA -0.788 61.366 62.100 0.090 0.000 0.958 42 T CB 0.288 69.187 68.868 0.051 0.000 0.944 42 T HN 0.325 nan 8.240 nan 0.000 0.442 43 V N 3.356 123.310 119.914 0.066 0.000 2.398 43 V HA 0.572 4.692 4.120 0.000 0.000 0.286 43 V C 0.183 176.295 176.094 0.030 0.000 1.026 43 V CA -0.892 61.435 62.300 0.046 0.000 0.868 43 V CB 1.183 33.017 31.823 0.017 0.000 0.982 43 V HN 1.052 nan 8.190 nan 0.000 0.443 44 E N 3.220 123.440 120.200 0.033 0.000 2.151 44 E HA 0.335 4.685 4.350 0.000 0.000 0.275 44 E C -1.088 175.521 176.600 0.015 0.000 0.936 44 E CA -0.599 55.816 56.400 0.024 0.000 0.777 44 E CB 1.403 31.122 29.700 0.030 0.000 1.108 44 E HN 0.710 nan 8.360 nan 0.000 0.401 45 D N 4.876 125.278 120.400 0.004 0.000 2.274 45 D HA 0.132 4.772 4.640 0.000 0.000 0.239 45 D C 0.378 176.677 176.300 -0.001 0.000 1.104 45 D CA -0.411 53.586 54.000 -0.004 0.000 0.840 45 D CB 1.242 42.031 40.800 -0.019 0.000 1.100 45 D HN 0.620 nan 8.370 nan 0.000 0.477 46 L N 3.458 124.682 121.223 0.003 0.000 2.645 46 L HA 0.255 4.595 4.340 0.000 0.000 0.234 46 L C 1.589 178.460 176.870 0.001 0.000 1.165 46 L CA -0.017 54.826 54.840 0.005 0.000 0.944 46 L CB -0.839 41.227 42.059 0.011 0.000 1.149 46 L HN 0.660 nan 8.230 nan 0.000 0.446 47 G N 0.839 109.635 108.800 -0.007 0.000 2.569 47 G HA2 -0.245 3.715 3.960 0.000 0.000 0.259 47 G HA3 -0.245 3.715 3.960 0.000 0.000 0.259 47 G C -0.675 174.222 174.900 -0.006 0.000 1.263 47 G CA -0.274 44.821 45.100 -0.008 0.000 0.928 47 G HN 0.302 nan 8.290 nan 0.000 0.572 48 D N -0.692 119.707 120.400 -0.003 0.000 2.457 48 D HA 0.535 5.175 4.640 0.000 0.000 0.240 48 D C 0.198 176.501 176.300 0.004 0.000 1.041 48 D CA -0.417 53.582 54.000 -0.001 0.000 0.861 48 D CB 1.906 42.705 40.800 -0.003 0.000 1.394 48 D HN 0.410 nan 8.370 nan 0.000 0.473 49 V N 2.991 122.908 119.914 0.006 0.000 2.572 49 V HA 0.174 4.294 4.120 0.000 0.000 0.291 49 V C -1.883 174.217 176.094 0.011 0.000 1.039 49 V CA -0.991 61.316 62.300 0.011 0.000 1.055 49 V CB 0.750 32.581 31.823 0.013 0.000 0.969 49 V HN 0.390 nan 8.190 nan 0.000 0.482 50 P HA 0.371 nan 4.420 nan 0.000 0.272 50 P C -1.115 176.195 177.300 0.016 0.000 1.223 50 P CA -0.007 63.102 63.100 0.014 0.000 0.784 50 P CB 0.665 32.376 31.700 0.017 0.000 0.923 51 V N -0.357 119.565 119.914 0.014 0.000 3.000 51 V HA 0.817 4.937 4.120 0.000 0.000 0.300 51 V C -0.039 176.064 176.094 0.014 0.000 1.251 51 V CA -0.109 62.200 62.300 0.014 0.000 0.972 51 V CB 1.102 32.926 31.823 0.001 0.000 1.065 51 V HN 0.871 nan 8.190 nan 0.000 0.431 65 A N 0.016 122.816 122.820 -0.032 0.000 2.591 65 A HA -0.034 4.286 4.320 0.000 0.000 0.265 65 A C 0.121 177.760 177.584 0.092 0.000 0.946 65 A CA 1.607 53.625 52.037 -0.032 0.000 0.928 65 A CB -1.119 17.935 19.000 0.090 0.000 0.816 65 A HN 0.803 nan 8.150 nan 0.000 0.466 66 Y N -0.829 119.457 120.300 -0.022 0.000 4.897 66 Y HA -0.327 4.223 4.550 0.000 0.000 0.263 66 Y C 1.509 177.397 175.900 -0.021 0.000 0.945 66 Y CA 1.070 59.162 58.100 -0.013 0.000 1.858 66 Y CB -2.134 36.328 38.460 0.003 0.000 1.296 66 Y HN 0.626 nan 8.280 nan 0.000 0.490 67 L N 0.490 121.743 121.223 0.050 0.000 2.095 67 L HA -0.392 3.948 4.340 0.000 0.000 0.229 67 L C 2.341 179.221 176.870 0.017 0.000 1.097 67 L CA 2.461 57.295 54.840 -0.009 0.000 0.813 67 L CB -0.200 41.775 42.059 -0.139 0.000 0.907 67 L HN 0.308 nan 8.230 nan 0.000 0.445 68 E N -0.557 119.649 120.200 0.008 0.000 2.152 68 E HA -0.182 4.168 4.350 0.000 0.000 0.192 68 E C 2.059 178.698 176.600 0.065 0.000 0.983 68 E CA 1.104 57.522 56.400 0.029 0.000 0.818 68 E CB -0.016 29.689 29.700 0.008 0.000 0.758 68 E HN 0.621 nan 8.360 nan 0.000 0.467 69 E N 0.109 120.362 120.200 0.090 0.000 2.285 69 E HA -0.057 4.293 4.350 0.000 0.000 0.194 69 E C 1.726 178.387 176.600 0.101 0.000 0.997 69 E CA 0.286 56.748 56.400 0.104 0.000 0.845 69 E CB -0.002 29.789 29.700 0.152 0.000 0.782 69 E HN 0.128 nan 8.360 nan 0.000 0.491 70 I N 0.368 121.002 120.570 0.108 0.000 2.277 70 I HA -0.110 4.060 4.170 0.000 0.000 0.243 70 I C 2.322 178.503 176.117 0.107 0.000 1.094 70 I CA 1.030 62.381 61.300 0.085 0.000 1.393 70 I CB -0.382 37.665 38.000 0.078 0.000 1.078 70 I HN -0.036 nan 8.210 nan 0.000 0.417 71 R N 0.905 121.502 120.500 0.162 0.000 2.091 71 R HA -0.202 4.138 4.340 0.000 0.000 0.238 71 R C 2.291 178.756 176.300 0.275 0.000 1.136 71 R CA 1.709 57.998 56.100 0.315 0.000 0.959 71 R CB -0.327 30.117 30.300 0.239 0.000 0.856 71 R HN 0.348 nan 8.270 nan 0.000 0.437 72 A N 0.740 123.652 122.820 0.153 0.000 1.865 72 A HA -0.172 4.148 4.320 0.000 0.000 0.217 72 A C 2.398 180.052 177.584 0.117 0.000 1.191 72 A CA 1.989 54.095 52.037 0.115 0.000 0.623 72 A CB -1.024 18.022 19.000 0.077 0.000 0.826 72 A HN 0.566 nan 8.150 nan 0.000 0.444 73 A N -0.470 122.407 122.820 0.095 0.000 1.902 73 A HA 0.189 4.509 4.320 0.000 0.000 0.217 73 A C 2.508 180.131 177.584 0.065 0.000 1.181 73 A CA 2.142 54.218 52.037 0.066 0.000 0.623 73 A CB -0.996 18.028 19.000 0.041 0.000 0.818 73 A HN 1.090 nan 8.150 nan 0.000 0.443 74 A N -0.547 122.310 122.820 0.062 0.000 1.898 74 A HA 0.012 4.332 4.320 0.000 0.000 0.216 74 A C 2.103 179.784 177.584 0.162 0.000 1.181 74 A CA 1.651 53.665 52.037 -0.038 0.000 0.620 74 A CB -0.623 18.146 19.000 -0.385 0.000 0.819 74 A HN 0.635 nan 8.150 nan 0.000 0.442 75 L N 0.320 121.787 121.223 0.406 0.000 2.012 75 L HA -0.150 4.190 4.340 0.000 0.000 0.210 75 L C 2.408 179.384 176.870 0.178 0.000 1.073 75 L CA 2.147 57.206 54.840 0.366 0.000 0.748 75 L CB -0.746 41.448 42.059 0.224 0.000 0.891 75 L HN 0.179 nan 8.230 nan 0.000 0.431 76 V N -0.420 119.568 119.914 0.122 0.000 2.324 76 V HA -0.305 3.815 4.120 0.000 0.000 0.250 76 V C 2.496 178.630 176.094 0.068 0.000 1.060 76 V CA 1.928 64.273 62.300 0.076 0.000 1.042 76 V CB -0.896 30.961 31.823 0.057 0.000 0.650 76 V HN 0.559 nan 8.190 nan 0.000 0.450 77 L N 1.032 122.296 121.223 0.068 0.000 1.988 77 L HA -0.138 4.202 4.340 0.000 0.000 0.207 77 L C 2.542 179.451 176.870 0.065 0.000 1.071 77 L CA 2.639 57.508 54.840 0.048 0.000 0.744 77 L CB -0.969 41.102 42.059 0.021 0.000 0.893 77 L HN 0.388 nan 8.230 nan 0.000 0.433 78 K N -0.130 120.335 120.400 0.110 0.000 2.184 78 K HA -0.303 4.017 4.320 0.000 0.000 0.210 78 K C 1.753 178.408 176.600 0.090 0.000 1.048 78 K CA 2.504 58.878 56.287 0.146 0.000 0.931 78 K CB -0.363 32.325 32.500 0.314 0.000 0.718 78 K HN 0.635 nan 8.250 nan 0.000 0.465 79 E N -0.760 119.486 120.200 0.078 0.000 2.022 79 E HA -0.046 4.304 4.350 0.000 0.000 0.190 79 E C 2.039 178.661 176.600 0.037 0.000 0.973 79 E CA 0.658 57.088 56.400 0.050 0.000 0.816 79 E CB -0.220 29.507 29.700 0.045 0.000 0.781 79 E HN 0.158 nan 8.360 nan 0.000 0.456 80 R N 0.974 121.495 120.500 0.035 0.000 2.276 80 R HA -0.133 4.207 4.340 0.000 0.000 0.243 80 R C 1.669 177.983 176.300 0.025 0.000 1.161 80 R CA 1.167 57.283 56.100 0.027 0.000 1.007 80 R CB -0.431 29.884 30.300 0.026 0.000 0.867 80 R HN 0.226 nan 8.270 nan 0.000 0.472 81 L N -1.582 119.656 121.223 0.026 0.000 2.354 81 L HA 0.191 4.531 4.340 0.000 0.000 0.212 81 L C 2.090 178.969 176.870 0.015 0.000 1.091 81 L CA 0.719 55.571 54.840 0.019 0.000 0.828 81 L CB -0.265 41.804 42.059 0.017 0.000 0.973 81 L HN 0.249 nan 8.230 nan 0.000 0.461 82 A N 0.019 122.851 122.820 0.020 0.000 2.016 82 A HA 0.064 4.384 4.320 0.000 0.000 0.217 82 A C 2.197 179.790 177.584 0.015 0.000 1.162 82 A CA 1.085 53.131 52.037 0.016 0.000 0.662 82 A CB -0.331 18.680 19.000 0.019 0.000 0.812 82 A HN 0.303 nan 8.150 nan 0.000 0.450 83 A N -0.546 122.284 122.820 0.017 0.000 2.252 83 A HA 0.431 4.751 4.320 0.000 0.000 0.207 83 A C 0.625 178.219 177.584 0.017 0.000 1.194 83 A CA -0.079 51.968 52.037 0.016 0.000 0.809 83 A CB -0.582 18.428 19.000 0.017 0.000 0.814 83 A HN 0.429 nan 8.150 nan 0.000 0.482 84 L N 0.568 121.801 121.223 0.017 0.000 2.350 84 L HA 0.322 4.662 4.340 0.000 0.000 0.275 84 L C -2.169 174.713 176.870 0.020 0.000 1.099 84 L CA -2.100 52.752 54.840 0.020 0.000 0.808 84 L CB 0.596 42.667 42.059 0.020 0.000 1.149 84 L HN 0.023 nan 8.230 nan 0.000 0.442 85 P HA 0.035 nan 4.420 nan 0.000 0.267 85 P C -0.639 176.677 177.300 0.027 0.000 1.200 85 P CA -0.085 63.030 63.100 0.025 0.000 0.772 85 P CB 0.471 32.188 31.700 0.028 0.000 0.855 86 E N 0.565 120.780 120.200 0.024 0.000 2.374 86 E HA 0.338 4.688 4.350 0.000 0.000 0.260 86 E C 1.089 177.712 176.600 0.038 0.000 1.101 86 E CA 0.418 56.834 56.400 0.026 0.000 0.907 86 E CB 0.117 29.830 29.700 0.021 0.000 1.014 86 E HN 0.729 nan 8.360 nan 0.000 0.427 87 G N 0.604 109.433 108.800 0.047 0.000 2.176 87 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 87 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 87 G C 0.014 174.976 174.900 0.104 0.000 0.979 87 G CA 0.179 45.322 45.100 0.072 0.000 0.641 87 G HN 0.343 nan 8.290 nan 0.000 0.530 88 V N 0.888 120.857 119.914 0.091 0.000 2.394 88 V HA 0.621 4.741 4.120 0.000 0.000 0.282 88 V C 0.233 176.412 176.094 0.143 0.000 1.031 88 V CA -0.849 61.525 62.300 0.123 0.000 0.881 88 V CB 1.494 33.367 31.823 0.084 0.000 0.982 88 V HN 0.285 nan 8.190 nan 0.000 0.451 89 F N 8.048 128.037 119.950 0.065 0.000 2.445 89 F HA 0.491 5.018 4.527 0.000 0.000 0.359 89 F C -2.037 173.779 175.800 0.027 0.000 1.101 89 F CA -1.969 56.061 58.000 0.050 0.000 1.177 89 F CB 1.465 40.497 39.000 0.053 0.000 1.110 89 F HN 0.327 nan 8.300 nan 0.000 0.522 90 P HA 0.312 nan 4.420 nan 0.000 0.298 90 P C -1.004 176.350 177.300 0.091 0.000 1.365 90 P CA -0.298 62.821 63.100 0.031 0.000 0.835 90 P CB 1.190 32.870 31.700 -0.033 0.000 0.948 91 I N 4.401 125.056 120.570 0.143 0.000 2.330 91 I HA 0.199 4.369 4.170 0.000 0.000 0.289 91 I C -0.109 176.031 176.117 0.040 0.000 1.001 91 I CA -0.489 60.873 61.300 0.103 0.000 1.193 91 I CB 1.575 39.617 38.000 0.070 0.000 1.345 91 I HN 0.077 nan 8.210 nan 0.000 0.461 92 V N 7.504 127.431 119.914 0.022 0.000 2.370 92 V HA 0.434 4.554 4.120 0.000 0.000 0.283 92 V C 0.081 176.163 176.094 -0.020 0.000 1.023 92 V CA -0.733 61.571 62.300 0.007 0.000 0.857 92 V CB 1.207 33.043 31.823 0.021 0.000 0.985 92 V HN 0.418 nan 8.190 nan 0.000 0.443 93 L N 4.574 125.782 121.223 -0.026 0.000 2.325 93 L HA 0.959 5.299 4.340 0.000 0.000 0.279 93 L C 0.738 177.582 176.870 -0.043 0.000 1.054 93 L CA -0.097 54.718 54.840 -0.042 0.000 0.804 93 L CB 1.087 43.123 42.059 -0.037 0.000 1.200 93 L HN 0.729 nan 8.230 nan 0.000 0.436 94 G N 0.608 109.371 108.800 -0.062 0.000 2.947 94 G HA2 0.714 4.674 3.960 0.000 0.000 0.293 94 G HA3 0.714 4.674 3.960 0.000 0.000 0.293 94 G C -0.505 174.351 174.900 -0.074 0.000 1.243 94 G CA 0.076 45.140 45.100 -0.060 0.000 0.802 94 G HN 0.772 nan 8.290 nan 0.000 0.560 95 G N -1.051 107.702 108.800 -0.079 0.000 3.088 95 G HA2 0.440 4.400 3.960 0.000 0.000 0.197 95 G HA3 0.440 4.400 3.960 0.000 0.000 0.197 95 G C -0.889 173.942 174.900 -0.115 0.000 1.611 95 G CA -0.066 44.975 45.100 -0.098 0.000 0.771 95 G HN 0.526 nan 8.290 nan 0.000 0.789 96 D N -0.148 120.182 120.400 -0.117 0.000 2.908 96 D HA -0.036 4.604 4.640 0.000 0.000 0.215 96 D C 0.978 177.287 176.300 0.015 0.000 1.095 96 D CA 0.727 54.672 54.000 -0.093 0.000 0.812 96 D CB 0.474 41.259 40.800 -0.026 0.000 1.180 96 D HN 0.514 nan 8.370 nan 0.000 0.512 97 H N 0.905 119.961 119.070 -0.023 0.000 2.470 97 H HA -0.078 4.478 4.556 0.000 0.000 0.289 97 H C 1.790 177.174 175.328 0.094 0.000 1.033 97 H CA 0.653 56.723 56.048 0.037 0.000 1.331 97 H CB 0.470 30.310 29.762 0.130 0.000 1.414 97 H HN 0.285 nan 8.280 nan 0.000 0.545 98 S N 1.053 116.890 115.700 0.228 0.000 2.399 98 S HA -0.266 4.204 4.470 0.000 0.000 0.235 98 S C 2.157 176.767 174.600 0.017 0.000 1.063 98 S CA 1.656 59.922 58.200 0.110 0.000 1.070 98 S CB -0.518 62.736 63.200 0.090 0.000 0.904 98 S HN 0.521 nan 8.310 nan 0.000 0.456 99 L N 1.324 122.559 121.223 0.019 0.000 2.197 99 L HA -0.105 4.235 4.340 0.000 0.000 0.215 99 L C 1.924 178.771 176.870 -0.039 0.000 1.095 99 L CA 1.832 56.650 54.840 -0.037 0.000 0.764 99 L CB -1.410 40.644 42.059 -0.010 0.000 0.897 99 L HN 0.038 nan 8.230 nan 0.000 0.436 100 S N 0.064 115.805 115.700 0.068 0.000 2.372 100 S HA -0.277 4.193 4.470 0.000 0.000 0.227 100 S C 1.862 176.459 174.600 -0.006 0.000 1.044 100 S CA 2.321 60.593 58.200 0.120 0.000 1.050 100 S CB -0.448 62.954 63.200 0.338 0.000 0.901 100 S HN 0.603 nan 8.310 nan 0.000 0.447 101 M N 0.539 120.063 119.600 -0.127 0.000 2.204 101 M HA -0.231 4.249 4.480 0.000 0.000 0.255 101 M C 2.395 178.482 176.300 -0.354 0.000 1.073 101 M CA 2.011 57.114 55.300 -0.328 0.000 1.084 101 M CB -1.360 30.784 32.600 -0.760 0.000 1.289 101 M HN 0.486 nan 8.290 nan 0.000 0.419 102 G N 0.070 108.589 108.800 -0.468 0.000 2.484 102 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 102 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 102 G C 1.582 176.452 174.900 -0.051 0.000 1.219 102 G CA 1.700 46.691 45.100 -0.181 0.000 0.791 102 G HN 0.590 nan 8.290 nan 0.000 0.550 103 S N 0.661 116.333 115.700 -0.047 0.000 2.401 103 S HA -0.262 4.208 4.470 0.000 0.000 0.236 103 S C 2.267 176.800 174.600 -0.113 0.000 1.058 103 S CA 2.295 60.487 58.200 -0.012 0.000 1.151 103 S CB -1.097 62.145 63.200 0.072 0.000 1.049 103 S HN 0.175 nan 8.310 nan 0.000 0.432 104 V N 3.241 123.027 119.914 -0.214 0.000 2.252 104 V HA -0.200 3.920 4.120 0.000 0.000 0.249 104 V C 3.186 179.182 176.094 -0.164 0.000 1.056 104 V CA 1.993 64.068 62.300 -0.374 0.000 1.022 104 V CB -1.781 29.918 31.823 -0.207 0.000 0.641 104 V HN 0.748 nan 8.190 nan 0.000 0.445 105 A N 0.481 123.280 122.820 -0.036 0.000 1.851 105 A HA -0.146 4.174 4.320 0.000 0.000 0.216 105 A C 2.467 180.057 177.584 0.010 0.000 1.195 105 A CA 2.302 54.357 52.037 0.030 0.000 0.622 105 A CB -1.549 17.539 19.000 0.147 0.000 0.831 105 A HN 0.549 nan 8.150 nan 0.000 0.444 106 G N -0.522 108.290 108.800 0.020 0.000 2.553 106 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 106 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 106 G C 1.644 176.537 174.900 -0.012 0.000 1.195 106 G CA 1.798 46.907 45.100 0.014 0.000 0.779 106 G HN 1.088 nan 8.290 nan 0.000 0.577 107 A N 0.366 123.162 122.820 -0.039 0.000 2.235 107 A HA 0.564 4.884 4.320 0.000 0.000 0.208 107 A C 2.458 180.016 177.584 -0.044 0.000 1.172 107 A CA 1.546 53.557 52.037 -0.043 0.000 0.786 107 A CB -0.288 18.690 19.000 -0.036 0.000 0.804 107 A HN 0.743 nan 8.150 nan 0.000 0.479 108 A N 0.630 123.423 122.820 -0.046 0.000 2.021 108 A HA 0.142 4.463 4.320 0.000 0.000 0.216 108 A C 1.240 178.818 177.584 -0.010 0.000 1.163 108 A CA 0.459 52.479 52.037 -0.028 0.000 0.676 108 A CB -0.381 18.602 19.000 -0.029 0.000 0.818 108 A HN 0.772 nan 8.150 nan 0.000 0.453 109 R N -1.330 119.166 120.500 -0.007 0.000 2.800 109 R HA -0.202 4.138 4.340 0.000 0.000 0.246 109 R C 1.042 177.343 176.300 0.002 0.000 0.855 109 R CA 0.518 56.618 56.100 0.001 0.000 0.631 109 R CB -2.632 27.668 30.300 0.001 0.000 1.386 109 R HN 1.526 nan 8.270 nan 0.000 0.519 110 G N 0.090 108.892 108.800 0.003 0.000 3.246 110 G HA2 -0.537 3.423 3.960 0.000 0.000 0.227 110 G HA3 -0.537 3.423 3.960 0.000 0.000 0.227 110 G C 0.632 175.535 174.900 0.005 0.000 1.291 110 G CA 0.952 46.054 45.100 0.004 0.000 0.900 110 G HN 0.842 nan 8.290 nan 0.000 0.538 111 R N 1.845 122.349 120.500 0.006 0.000 2.829 111 R HA 0.205 4.545 4.340 0.000 0.000 0.267 111 R C 0.905 177.212 176.300 0.011 0.000 0.985 111 R CA 0.568 56.673 56.100 0.009 0.000 1.128 111 R CB 0.004 30.310 30.300 0.010 0.000 1.010 111 R HN 0.616 nan 8.270 nan 0.000 0.449 112 R N 2.259 122.768 120.500 0.015 0.000 2.298 112 R HA 0.303 4.643 4.340 0.000 0.000 0.310 112 R C -0.792 175.525 176.300 0.028 0.000 1.068 112 R CA -0.344 55.768 56.100 0.020 0.000 0.957 112 R CB 0.283 30.594 30.300 0.019 0.000 1.003 112 R HN 0.460 nan 8.270 nan 0.000 0.454 113 V N 0.967 120.902 119.914 0.035 0.000 2.960 113 V HA 0.766 4.886 4.120 0.000 0.000 0.315 113 V C 0.153 176.294 176.094 0.078 0.000 1.087 113 V CA -0.993 61.338 62.300 0.052 0.000 0.982 113 V CB 1.879 33.727 31.823 0.041 0.000 1.039 113 V HN 0.799 nan 8.190 nan 0.000 0.437 114 G N 1.178 110.038 108.800 0.101 0.000 2.335 114 G HA2 0.576 4.536 3.960 0.000 0.000 0.314 114 G HA3 0.576 4.536 3.960 0.000 0.000 0.314 114 G C -0.843 174.164 174.900 0.178 0.000 1.129 114 G CA -0.519 44.658 45.100 0.129 0.000 0.912 114 G HN 0.918 nan 8.290 nan 0.000 0.443 115 V N 3.157 123.193 119.914 0.202 0.000 2.347 115 V HA 0.304 4.424 4.120 0.000 0.000 0.280 115 V C -0.114 176.150 176.094 0.282 0.000 1.021 115 V CA -0.680 61.790 62.300 0.283 0.000 0.847 115 V CB 1.532 33.540 31.823 0.307 0.000 0.990 115 V HN 0.498 nan 8.190 nan 0.000 0.444 116 V N 4.653 124.728 119.914 0.269 0.000 2.293 116 V HA 0.286 4.406 4.120 0.000 0.000 0.275 116 V C -0.319 175.942 176.094 0.278 0.000 1.021 116 V CA -0.553 61.886 62.300 0.231 0.000 0.815 116 V CB 1.157 33.062 31.823 0.137 0.000 1.025 116 V HN 0.897 nan 8.190 nan 0.000 0.448 117 W N 5.583 126.952 121.300 0.115 0.000 2.332 117 W HA 0.517 5.177 4.660 0.000 0.000 0.306 117 W C -0.784 175.803 176.519 0.114 0.000 1.149 117 W CA -0.410 57.013 57.345 0.131 0.000 1.271 117 W CB 1.833 31.369 29.460 0.126 0.000 1.243 117 W HN 0.389 nan 8.180 nan 0.000 0.459 118 V N 5.766 125.714 119.914 0.058 0.000 2.250 118 V HA 0.176 4.296 4.120 0.000 0.000 0.268 118 V C -0.286 175.820 176.094 0.020 0.000 1.043 118 V CA -0.433 61.902 62.300 0.058 0.000 0.814 118 V CB 0.756 32.570 31.823 -0.015 0.000 1.072 118 V HN 0.419 nan 8.190 nan 0.000 0.451 119 D N 2.672 123.181 120.400 0.181 0.000 2.547 119 D HA 0.647 5.287 4.640 0.000 0.000 0.231 119 D C 0.714 177.133 176.300 0.199 0.000 1.099 119 D CA -0.165 53.975 54.000 0.234 0.000 0.901 119 D CB 3.028 44.152 40.800 0.540 0.000 1.478 119 D HN 0.305 nan 8.370 nan 0.000 0.471 120 A N 1.796 124.686 122.820 0.117 0.000 2.119 120 A HA 0.045 4.365 4.320 0.000 0.000 0.216 120 A C 0.388 177.873 177.584 -0.164 0.000 1.152 120 A CA 0.967 52.969 52.037 -0.058 0.000 0.708 120 A CB -0.366 18.532 19.000 -0.169 0.000 0.805 120 A HN 0.594 nan 8.150 nan 0.000 0.460 121 H N -3.209 115.981 119.070 0.200 0.000 2.615 121 H HA 0.627 5.183 4.556 0.000 0.000 0.346 121 H C 0.975 176.449 175.328 0.242 0.000 1.200 121 H CA -0.006 56.162 56.048 0.200 0.000 1.264 121 H CB 1.547 31.438 29.762 0.214 0.000 1.699 121 H HN 0.057 nan 8.280 nan 0.000 0.567 122 A N 0.127 123.117 122.820 0.283 0.000 2.238 122 A HA 0.041 4.361 4.320 0.000 0.000 0.210 122 A C 0.055 177.700 177.584 0.102 0.000 1.179 122 A CA 0.101 52.217 52.037 0.132 0.000 0.827 122 A CB -0.272 18.743 19.000 0.025 0.000 0.856 122 A HN 0.837 nan 8.150 nan 0.000 0.488 123 D N -1.427 119.106 120.400 0.221 0.000 2.779 123 D HA -0.217 4.423 4.640 0.000 0.000 0.223 123 D C -0.410 175.895 176.300 0.008 0.000 1.227 123 D CA 1.123 55.209 54.000 0.143 0.000 0.653 123 D CB -1.243 39.703 40.800 0.243 0.000 0.973 123 D HN 0.532 nan 8.370 nan 0.000 0.402 124 F N 0.707 120.586 119.950 -0.119 0.000 2.541 124 F HA 0.217 4.744 4.527 0.000 0.000 0.368 124 F C 0.217 175.967 175.800 -0.084 0.000 1.530 124 F CA -0.665 57.241 58.000 -0.156 0.000 1.102 124 F CB 0.255 39.142 39.000 -0.188 0.000 1.382 124 F HN -0.188 nan 8.300 nan 0.000 0.541 125 N N 0.136 118.839 118.700 0.005 0.000 2.485 125 N HA 0.602 5.342 4.740 0.000 0.000 0.280 125 N C -0.719 174.742 175.510 -0.082 0.000 1.205 125 N CA -0.410 52.642 53.050 0.003 0.000 0.959 125 N CB 1.479 39.971 38.487 0.009 0.000 1.206 125 N HN 0.202 nan 8.380 nan 0.000 0.545 126 T N -1.911 112.618 114.554 -0.041 0.000 2.861 126 T HA 0.321 4.672 4.350 0.000 0.000 0.287 126 T C -2.152 172.541 174.700 -0.011 0.000 1.003 126 T CA -1.823 60.250 62.100 -0.045 0.000 0.977 126 T CB 2.045 70.889 68.868 -0.040 0.000 0.996 126 T HN 0.253 nan 8.240 nan 0.000 0.448 127 P HA -0.298 nan 4.420 nan 0.000 0.226 127 P C 1.004 178.312 177.300 0.014 0.000 1.154 127 P CA 1.650 64.763 63.100 0.021 0.000 0.901 127 P CB 0.162 31.902 31.700 0.066 0.000 0.788 128 E N -0.932 119.275 120.200 0.011 0.000 2.265 128 E HA -0.118 4.232 4.350 0.000 0.000 0.196 128 E C 1.910 178.516 176.600 0.010 0.000 0.996 128 E CA 1.891 58.296 56.400 0.009 0.000 0.832 128 E CB -0.978 28.725 29.700 0.005 0.000 0.756 128 E HN 0.506 nan 8.360 nan 0.000 0.491 129 T N -3.533 111.028 114.554 0.011 0.000 3.081 129 T HA 0.303 4.653 4.350 0.000 0.000 0.250 129 T C 0.590 175.299 174.700 0.014 0.000 1.100 129 T CA 0.159 62.269 62.100 0.017 0.000 1.038 129 T CB 0.359 69.245 68.868 0.029 0.000 0.962 129 T HN 0.046 nan 8.240 nan 0.000 0.516 133 G N 0.791 109.562 108.800 -0.048 0.000 3.658 133 G HA2 0.092 4.052 3.960 0.000 0.000 0.220 133 G HA3 0.092 4.052 3.960 0.000 0.000 0.220 133 G C -0.349 174.503 174.900 -0.081 0.000 0.917 133 G CA 0.197 45.271 45.100 -0.044 0.000 0.865 133 G HN 0.631 nan 8.290 nan 0.000 0.652 134 N N 0.770 119.379 118.700 -0.152 0.000 2.454 134 N HA 0.284 5.024 4.740 0.000 0.000 0.260 134 N C 1.333 176.666 175.510 -0.296 0.000 1.218 134 N CA -0.180 52.685 53.050 -0.308 0.000 0.904 134 N CB 2.272 40.367 38.487 -0.652 0.000 1.065 134 N HN -0.059 nan 8.380 nan 0.000 0.462 135 V N 1.910 121.707 119.914 -0.195 0.000 2.970 135 V HA -0.172 3.948 4.120 0.000 0.000 0.260 135 V C 1.278 177.339 176.094 -0.055 0.000 1.100 135 V CA 1.311 63.555 62.300 -0.093 0.000 1.122 135 V CB -1.156 30.655 31.823 -0.021 0.000 0.721 135 V HN 0.759 nan 8.190 nan 0.000 0.483 136 H N -0.842 118.243 119.070 0.025 0.000 2.556 136 H HA 0.294 4.850 4.556 0.000 0.000 0.273 136 H C 1.473 176.840 175.328 0.066 0.000 1.030 136 H CA 0.687 56.766 56.048 0.051 0.000 1.156 136 H CB -0.420 29.378 29.762 0.058 0.000 1.326 136 H HN 0.247 nan 8.280 nan 0.000 0.609 137 G N -0.267 108.549 108.800 0.028 0.000 3.596 137 G HA2 0.201 4.161 3.960 0.000 0.000 0.274 137 G HA3 0.201 4.161 3.960 0.000 0.000 0.274 137 G C 0.670 175.571 174.900 0.001 0.000 1.007 137 G CA -0.265 44.865 45.100 0.050 0.000 0.825 137 G HN 0.417 nan 8.290 nan 0.000 0.508 138 M N 0.519 120.099 119.600 -0.034 0.000 2.292 138 M HA 0.183 4.663 4.480 0.000 0.000 0.286 138 M C -1.018 175.186 176.300 -0.160 0.000 1.002 138 M CA -0.502 54.736 55.300 -0.102 0.000 1.029 138 M CB 0.620 33.171 32.600 -0.082 0.000 1.537 138 M HN -0.080 nan 8.290 nan 0.000 0.543 139 P HA -0.218 nan 4.420 nan 0.000 0.216 139 P C 1.615 178.743 177.300 -0.286 0.000 1.157 139 P CA 1.304 64.334 63.100 -0.117 0.000 0.880 139 P CB 0.029 31.754 31.700 0.043 0.000 0.791 140 L N -0.285 120.628 121.223 -0.518 0.000 2.131 140 L HA -0.056 4.284 4.340 0.000 0.000 0.210 140 L C 2.596 179.055 176.870 -0.684 0.000 1.092 140 L CA 1.672 56.127 54.840 -0.641 0.000 0.759 140 L CB -1.938 39.709 42.059 -0.686 0.000 0.903 140 L HN -0.071 nan 8.230 nan 0.000 0.435 141 A N -1.180 121.059 122.820 -0.969 0.000 1.845 141 A HA -0.168 4.152 4.320 0.000 0.000 0.215 141 A C 2.335 179.610 177.584 -0.514 0.000 1.195 141 A CA 2.049 53.392 52.037 -1.156 0.000 0.616 141 A CB -1.081 17.414 19.000 -0.842 0.000 0.832 141 A HN 0.224 nan 8.150 nan 0.000 0.443 142 V N 0.248 119.980 119.914 -0.303 0.000 2.220 142 V HA -0.328 3.792 4.120 0.000 0.000 0.250 142 V C 2.520 178.563 176.094 -0.084 0.000 1.056 142 V CA 2.374 64.600 62.300 -0.122 0.000 1.016 142 V CB -0.931 30.878 31.823 -0.024 0.000 0.639 142 V HN 0.595 nan 8.190 nan 0.000 0.446 143 L N -0.157 121.012 121.223 -0.090 0.000 2.447 143 L HA -0.133 4.207 4.340 0.000 0.000 0.225 143 L C 2.128 178.970 176.870 -0.048 0.000 1.148 143 L CA 1.314 56.132 54.840 -0.036 0.000 0.808 143 L CB -0.509 41.532 42.059 -0.031 0.000 0.928 143 L HN 0.222 nan 8.230 nan 0.000 0.448 144 S N -1.114 114.521 115.700 -0.109 0.000 2.511 144 S HA 0.287 4.757 4.470 0.000 0.000 0.214 144 S C 1.399 175.965 174.600 -0.057 0.000 0.997 144 S CA 0.576 58.737 58.200 -0.064 0.000 0.908 144 S CB 0.802 63.968 63.200 -0.057 0.000 0.803 144 S HN 0.588 nan 8.310 nan 0.000 0.504 145 G N 1.437 110.188 108.800 -0.080 0.000 2.148 145 G HA2 -0.162 3.798 3.960 0.000 0.000 0.203 145 G HA3 -0.162 3.798 3.960 0.000 0.000 0.203 145 G C -0.238 174.619 174.900 -0.072 0.000 0.993 145 G CA -0.384 44.683 45.100 -0.056 0.000 0.661 145 G HN 0.408 nan 8.290 nan 0.000 0.518 146 L N 0.202 121.347 121.223 -0.130 0.000 2.316 146 L HA 0.778 5.118 4.340 0.000 0.000 0.280 146 L C 0.711 177.506 176.870 -0.125 0.000 1.006 146 L CA -0.288 54.479 54.840 -0.122 0.000 0.836 146 L CB 1.281 43.251 42.059 -0.149 0.000 1.221 146 L HN 0.867 nan 8.230 nan 0.000 0.418 147 G N 0.556 109.317 108.800 -0.065 0.000 2.369 147 G HA2 -0.027 3.933 3.960 0.000 0.000 0.307 147 G HA3 -0.027 3.933 3.960 0.000 0.000 0.307 147 G C -1.262 173.652 174.900 0.022 0.000 1.327 147 G CA -1.070 44.015 45.100 -0.026 0.000 0.963 147 G HN 0.702 nan 8.290 nan 0.000 0.590 148 H N 1.454 120.505 119.070 -0.031 0.000 3.231 148 H HA 0.175 4.731 4.556 0.000 0.000 0.280 148 H C -1.047 174.273 175.328 -0.015 0.000 0.901 148 H CA 0.521 56.558 56.048 -0.017 0.000 1.414 148 H CB 0.939 30.698 29.762 -0.006 0.000 1.433 148 H HN 0.179 nan 8.280 nan 0.000 0.549 149 P HA -0.254 nan 4.420 nan 0.000 0.218 149 P C 1.350 178.678 177.300 0.046 0.000 1.146 149 P CA 1.101 64.177 63.100 -0.041 0.000 0.820 149 P CB 0.256 31.886 31.700 -0.116 0.000 0.778 150 R N -0.930 119.702 120.500 0.219 0.000 2.120 150 R HA -0.016 4.324 4.340 0.000 0.000 0.234 150 R C 2.078 178.421 176.300 0.072 0.000 1.123 150 R CA 1.142 57.350 56.100 0.180 0.000 0.975 150 R CB -1.058 29.414 30.300 0.288 0.000 0.866 150 R HN 0.341 nan 8.270 nan 0.000 0.446 151 L N -0.891 120.407 121.223 0.124 0.000 2.347 151 L HA 0.032 4.372 4.340 0.000 0.000 0.196 151 L C 2.322 179.239 176.870 0.079 0.000 1.072 151 L CA 1.012 55.950 54.840 0.163 0.000 0.817 151 L CB -1.093 41.136 42.059 0.282 0.000 1.029 151 L HN 0.085 nan 8.230 nan 0.000 0.478 152 T N -0.948 113.648 114.554 0.070 0.000 2.802 152 T HA -0.279 4.071 4.350 0.000 0.000 0.269 152 T C 1.513 176.197 174.700 -0.026 0.000 1.062 152 T CA 1.787 63.901 62.100 0.024 0.000 1.133 152 T CB -0.647 68.220 68.868 -0.002 0.000 0.852 152 T HN 0.634 nan 8.240 nan 0.000 0.485 153 E N 1.647 121.810 120.200 -0.062 0.000 2.150 153 E HA -0.079 4.271 4.350 0.000 0.000 0.193 153 E C 2.123 178.621 176.600 -0.170 0.000 0.985 153 E CA 1.501 57.842 56.400 -0.098 0.000 0.814 153 E CB -0.375 29.272 29.700 -0.088 0.000 0.752 153 E HN 0.650 nan 8.360 nan 0.000 0.466 154 V N -3.535 116.181 119.914 -0.330 0.000 3.612 154 V HA 0.246 4.366 4.120 0.000 0.000 0.268 154 V C 0.999 176.794 176.094 -0.498 0.000 1.365 154 V CA -0.251 61.750 62.300 -0.499 0.000 1.044 154 V CB -0.304 31.035 31.823 -0.806 0.000 0.820 154 V HN 0.078 nan 8.190 nan 0.000 0.444 155 F N 0.469 120.413 119.950 -0.010 0.000 2.682 155 F HA 0.515 5.042 4.527 0.000 0.000 0.308 155 F C 1.278 177.063 175.800 -0.026 0.000 1.093 155 F CA -1.303 56.688 58.000 -0.015 0.000 1.244 155 F CB -0.103 38.890 39.000 -0.010 0.000 1.052 155 F HN -0.033 nan 8.300 nan 0.000 0.573 156 R N 0.951 121.506 120.500 0.092 0.000 2.585 156 R HA 0.372 4.712 4.340 0.000 0.000 0.275 156 R C 0.514 176.840 176.300 0.043 0.000 1.018 156 R CA 0.920 57.046 56.100 0.044 0.000 1.072 156 R CB 0.393 30.697 30.300 0.006 0.000 0.953 156 R HN 0.212 nan 8.270 nan 0.000 0.419 157 A N 2.740 125.579 122.820 0.031 0.000 2.374 157 A HA 0.174 4.494 4.320 0.000 0.000 0.212 157 A C -1.014 176.581 177.584 0.019 0.000 1.747 157 A CA -0.373 51.680 52.037 0.026 0.000 1.235 157 A CB 0.496 19.517 19.000 0.036 0.000 0.997 157 A HN 0.435 nan 8.150 nan 0.000 0.456 158 V N -0.070 119.857 119.914 0.021 0.000 3.120 158 V HA 0.553 4.673 4.120 0.000 0.000 0.303 158 V C -2.054 174.060 176.094 0.034 0.000 1.238 158 V CA -0.502 61.816 62.300 0.031 0.000 1.008 158 V CB 2.326 34.177 31.823 0.046 0.000 1.064 158 V HN 0.389 nan 8.190 nan 0.000 0.434 159 D N 4.224 124.649 120.400 0.041 0.000 2.198 159 D HA 0.515 5.155 4.640 0.000 0.000 0.245 159 D C -1.825 174.512 176.300 0.060 0.000 1.079 159 D CA -1.704 52.321 54.000 0.041 0.000 0.854 159 D CB 2.567 43.385 40.800 0.030 0.000 1.148 159 D HN 0.222 nan 8.370 nan 0.000 0.456 160 P HA -0.187 nan 4.420 nan 0.000 0.216 160 P C 0.601 177.946 177.300 0.076 0.000 1.157 160 P CA 1.516 64.668 63.100 0.087 0.000 0.880 160 P CB 0.170 31.925 31.700 0.093 0.000 0.791 161 K N -0.985 119.452 120.400 0.062 0.000 2.585 161 K HA -0.117 4.203 4.320 0.000 0.000 0.194 161 K C 0.497 177.148 176.600 0.084 0.000 1.037 161 K CA 0.820 57.148 56.287 0.068 0.000 0.964 161 K CB -0.332 32.176 32.500 0.014 0.000 0.787 161 K HN 0.190 nan 8.250 nan 0.000 0.488 162 D N -0.097 120.358 120.400 0.091 0.000 2.433 162 D HA 0.047 4.687 4.640 0.000 0.000 0.211 162 D C -0.476 175.911 176.300 0.144 0.000 1.114 162 D CA 0.183 54.244 54.000 0.102 0.000 0.837 162 D CB 0.804 41.647 40.800 0.072 0.000 0.984 162 D HN -0.168 nan 8.370 nan 0.000 0.505 163 V N 1.204 121.203 119.914 0.142 0.000 2.483 163 V HA 0.432 4.552 4.120 0.000 0.000 0.295 163 V C 0.096 176.248 176.094 0.097 0.000 1.035 163 V CA -0.717 61.658 62.300 0.126 0.000 0.896 163 V CB 2.391 34.266 31.823 0.086 0.000 0.986 163 V HN -0.239 nan 8.190 nan 0.000 0.447 164 V N 5.887 125.876 119.914 0.126 0.000 2.525 164 V HA 0.470 4.590 4.120 0.000 0.000 0.299 164 V C -0.411 175.785 176.094 0.169 0.000 1.034 164 V CA -0.497 61.863 62.300 0.099 0.000 0.863 164 V CB 1.663 33.578 31.823 0.154 0.000 0.999 164 V HN 0.640 nan 8.190 nan 0.000 0.423 165 L N 5.159 126.444 121.223 0.103 0.000 2.289 165 L HA 0.737 5.077 4.340 0.000 0.000 0.285 165 L C -0.661 176.339 176.870 0.217 0.000 1.049 165 L CA -0.595 54.348 54.840 0.172 0.000 0.804 165 L CB 1.791 43.879 42.059 0.048 0.000 1.195 165 L HN 0.445 nan 8.230 nan 0.000 0.428 166 V N 1.294 121.348 119.914 0.234 0.000 2.577 166 V HA 0.660 4.780 4.120 0.000 0.000 0.303 166 V C 0.599 176.776 176.094 0.140 0.000 1.042 166 V CA -0.036 62.382 62.300 0.198 0.000 0.872 166 V CB 1.244 33.150 31.823 0.138 0.000 0.998 166 V HN 0.973 nan 8.190 nan 0.000 0.423 167 G N 3.333 112.201 108.800 0.114 0.000 2.175 167 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 167 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 167 G C 0.183 175.121 174.900 0.063 0.000 0.982 167 G CA -0.066 45.077 45.100 0.073 0.000 0.641 167 G HN 0.894 nan 8.290 nan 0.000 0.527 168 V N 1.889 121.853 119.914 0.082 0.000 2.644 168 V HA 0.296 4.416 4.120 0.000 0.000 0.305 168 V C 1.510 177.611 176.094 0.013 0.000 1.053 168 V CA 1.611 63.940 62.300 0.048 0.000 1.186 168 V CB 0.871 32.725 31.823 0.051 0.000 0.895 168 V HN 0.717 nan 8.190 nan 0.000 0.490 169 R N 1.995 122.471 120.500 -0.040 0.000 2.563 169 R HA 0.444 4.784 4.340 0.000 0.000 0.443 169 R C -0.136 176.131 176.300 -0.055 0.000 0.956 169 R CA -0.172 55.908 56.100 -0.034 0.000 1.141 169 R CB 0.789 31.069 30.300 -0.034 0.000 1.553 169 R HN 0.513 nan 8.270 nan 0.000 0.577 170 S N 1.008 116.669 115.700 -0.065 0.000 2.584 170 S HA 0.506 4.976 4.470 0.000 0.000 0.282 170 S C -1.540 173.096 174.600 0.060 0.000 1.138 170 S CA -0.625 57.564 58.200 -0.019 0.000 0.987 170 S CB 0.750 63.912 63.200 -0.064 0.000 1.137 170 S HN 0.308 nan 8.310 nan 0.000 0.457 171 L N 3.238 124.498 121.223 0.062 0.000 2.393 171 L HA 0.672 5.012 4.340 0.000 0.000 0.260 171 L C -0.667 176.240 176.870 0.063 0.000 1.002 171 L CA -1.047 53.835 54.840 0.070 0.000 0.818 171 L CB 1.950 44.026 42.059 0.028 0.000 1.369 171 L HN 0.486 nan 8.230 nan 0.000 0.412 172 D N 1.456 121.896 120.400 0.066 0.000 2.225 172 D HA 0.216 4.856 4.640 0.000 0.000 0.249 172 D C -1.777 174.544 176.300 0.035 0.000 1.052 172 D CA -1.294 52.737 54.000 0.052 0.000 0.909 172 D CB 2.129 42.962 40.800 0.055 0.000 1.186 172 D HN 0.227 nan 8.370 nan 0.000 0.431 173 P HA -0.193 nan 4.420 nan 0.000 0.218 173 P C 1.443 178.755 177.300 0.019 0.000 1.154 173 P CA 1.426 64.536 63.100 0.018 0.000 0.872 173 P CB 0.160 31.870 31.700 0.016 0.000 0.790 174 G N -0.540 108.277 108.800 0.027 0.000 2.432 174 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 174 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 174 G C 1.481 176.410 174.900 0.048 0.000 1.135 174 G CA 0.564 45.684 45.100 0.033 0.000 0.767 174 G HN 0.306 nan 8.290 nan 0.000 0.550 175 E N 0.188 120.420 120.200 0.054 0.000 2.152 175 E HA -0.053 4.298 4.350 0.000 0.000 0.192 175 E C 2.496 179.095 176.600 -0.002 0.000 0.983 175 E CA 0.609 57.050 56.400 0.069 0.000 0.818 175 E CB 0.021 29.765 29.700 0.074 0.000 0.758 175 E HN 0.415 nan 8.360 nan 0.000 0.467 176 K N 0.570 120.962 120.400 -0.013 0.000 2.002 176 K HA -0.102 4.218 4.320 0.000 0.000 0.209 176 K C 2.234 178.806 176.600 -0.046 0.000 1.048 176 K CA 0.984 57.244 56.287 -0.045 0.000 0.930 176 K CB -0.114 32.368 32.500 -0.030 0.000 0.714 176 K HN -0.006 nan 8.250 nan 0.000 0.438 177 R N 0.955 121.445 120.500 -0.017 0.000 2.080 177 R HA -0.103 4.237 4.340 0.000 0.000 0.236 177 R C 2.475 178.773 176.300 -0.002 0.000 1.137 177 R CA 1.323 57.416 56.100 -0.011 0.000 0.943 177 R CB -0.660 29.642 30.300 0.003 0.000 0.846 177 R HN 0.167 nan 8.270 nan 0.000 0.431 178 L N 0.820 122.063 121.223 0.033 0.000 2.127 178 L HA -0.212 4.128 4.340 0.000 0.000 0.211 178 L C 2.450 179.339 176.870 0.031 0.000 1.089 178 L CA 1.040 55.935 54.840 0.092 0.000 0.757 178 L CB -0.247 41.938 42.059 0.210 0.000 0.899 178 L HN 0.249 nan 8.230 nan 0.000 0.434 179 L N -0.779 120.372 121.223 -0.119 0.000 2.005 179 L HA -0.216 4.124 4.340 0.000 0.000 0.207 179 L C 2.706 179.460 176.870 -0.192 0.000 1.072 179 L CA 1.349 55.999 54.840 -0.318 0.000 0.744 179 L CB -0.313 41.528 42.059 -0.364 0.000 0.895 179 L HN 0.179 nan 8.230 nan 0.000 0.433 180 K N -0.098 120.228 120.400 -0.123 0.000 2.026 180 K HA -0.206 4.114 4.320 0.000 0.000 0.208 180 K C 1.909 178.474 176.600 -0.059 0.000 1.048 180 K CA 1.482 57.715 56.287 -0.090 0.000 0.929 180 K CB -0.146 32.314 32.500 -0.067 0.000 0.713 180 K HN 0.390 nan 8.250 nan 0.000 0.439 181 E N 0.299 120.477 120.200 -0.036 0.000 2.153 181 E HA -0.154 4.196 4.350 0.000 0.000 0.194 181 E C 1.730 178.330 176.600 -0.000 0.000 0.988 181 E CA 0.950 57.344 56.400 -0.010 0.000 0.811 181 E CB -0.018 29.686 29.700 0.007 0.000 0.746 181 E HN 0.298 nan 8.360 nan 0.000 0.466 182 A N 0.414 123.233 122.820 -0.003 0.000 2.169 182 A HA 0.207 4.527 4.320 0.000 0.000 0.212 182 A C 1.597 179.176 177.584 -0.008 0.000 1.153 182 A CA 0.704 52.756 52.037 0.025 0.000 0.756 182 A CB -0.286 18.769 19.000 0.092 0.000 0.813 182 A HN 0.286 nan 8.150 nan 0.000 0.471 183 G N -0.353 108.422 108.800 -0.042 0.000 2.314 183 G HA2 -0.133 3.827 3.960 0.000 0.000 0.292 183 G HA3 -0.133 3.827 3.960 0.000 0.000 0.292 183 G C -0.069 174.806 174.900 -0.041 0.000 1.059 183 G CA 0.221 45.299 45.100 -0.036 0.000 0.982 183 G HN 1.007 nan 8.290 nan 0.000 0.505 184 V N -0.488 119.357 119.914 -0.115 0.000 2.472 184 V HA 0.637 4.757 4.120 0.000 0.000 0.290 184 V C 0.818 176.792 176.094 -0.200 0.000 1.037 184 V CA -1.335 60.881 62.300 -0.141 0.000 0.908 184 V CB 1.693 33.358 31.823 -0.263 0.000 0.985 184 V HN 0.487 nan 8.190 nan 0.000 0.454 185 R N 3.677 124.037 120.500 -0.233 0.000 2.288 185 R HA 0.431 4.771 4.340 0.000 0.000 0.330 185 R C -1.036 174.975 176.300 -0.481 0.000 1.069 185 R CA 0.053 55.873 56.100 -0.466 0.000 0.941 185 R CB 0.126 29.920 30.300 -0.843 0.000 0.998 185 R HN 0.584 nan 8.270 nan 0.000 0.452 186 V N 6.721 126.329 119.914 -0.510 0.000 2.495 186 V HA 0.361 4.481 4.120 0.000 0.000 0.298 186 V C -0.982 174.854 176.094 -0.432 0.000 1.031 186 V CA -0.710 61.367 62.300 -0.371 0.000 0.871 186 V CB 1.456 33.135 31.823 -0.240 0.000 0.988 186 V HN 0.604 nan 8.190 nan 0.000 0.432 187 Y N 2.721 122.996 120.300 -0.041 0.000 2.712 187 Y HA 0.437 4.987 4.550 0.000 0.000 0.328 187 Y C 1.032 176.935 175.900 0.005 0.000 0.995 187 Y CA -0.762 57.328 58.100 -0.018 0.000 1.283 187 Y CB 1.402 39.854 38.460 -0.012 0.000 1.092 187 Y HN 0.780 nan 8.280 nan 0.000 0.519 188 T N -1.351 113.282 114.554 0.132 0.000 2.788 188 T HA 0.091 4.441 4.350 0.000 0.000 0.287 188 T C 1.458 176.232 174.700 0.123 0.000 1.007 188 T CA -0.800 61.360 62.100 0.100 0.000 1.005 188 T CB 0.735 69.645 68.868 0.071 0.000 1.012 188 T HN 0.446 nan 8.240 nan 0.000 0.530 189 M N 0.552 120.204 119.600 0.088 0.000 2.435 189 M HA -0.096 4.384 4.480 0.000 0.000 0.262 189 M C 1.961 178.312 176.300 0.086 0.000 1.065 189 M CA 1.226 56.566 55.300 0.067 0.000 1.076 189 M CB -1.825 30.795 32.600 0.034 0.000 1.403 189 M HN 0.829 nan 8.290 nan 0.000 0.454 190 H N 0.999 120.084 119.070 0.026 0.000 2.256 190 H HA -0.131 4.425 4.556 0.000 0.000 0.299 190 H C 1.424 176.772 175.328 0.034 0.000 1.071 190 H CA 2.200 58.263 56.048 0.024 0.000 1.280 190 H CB 0.075 29.848 29.762 0.019 0.000 1.370 190 H HN 0.257 nan 8.280 nan 0.000 0.490 191 E N 0.148 120.559 120.200 0.353 0.000 2.118 191 E HA -0.097 4.253 4.350 0.000 0.000 0.195 191 E C 2.609 179.292 176.600 0.138 0.000 0.992 191 E CA 1.046 57.606 56.400 0.265 0.000 0.804 191 E CB -0.310 29.554 29.700 0.273 0.000 0.741 191 E HN 0.246 nan 8.360 nan 0.000 0.458 192 V N 1.476 121.450 119.914 0.100 0.000 2.343 192 V HA -0.251 3.869 4.120 0.000 0.000 0.247 192 V C 1.623 177.723 176.094 0.010 0.000 1.051 192 V CA 1.973 64.291 62.300 0.030 0.000 1.036 192 V CB -0.403 31.436 31.823 0.026 0.000 0.654 192 V HN 0.243 nan 8.190 nan 0.000 0.451 193 D N -0.564 119.836 120.400 0.001 0.000 2.144 193 D HA -0.096 4.544 4.640 0.000 0.000 0.200 193 D C 2.433 178.712 176.300 -0.034 0.000 0.978 193 D CA 0.939 54.916 54.000 -0.038 0.000 0.833 193 D CB -0.118 40.625 40.800 -0.096 0.000 0.961 193 D HN 0.309 nan 8.370 nan 0.000 0.470 194 R N -0.098 120.398 120.500 -0.007 0.000 2.093 194 R HA 0.066 4.406 4.340 0.000 0.000 0.224 194 R C 2.095 178.411 176.300 0.025 0.000 1.101 194 R CA 0.594 56.706 56.100 0.020 0.000 0.979 194 R CB 0.138 30.494 30.300 0.094 0.000 0.877 194 R HN 0.223 nan 8.270 nan 0.000 0.441 195 L N -1.620 119.619 121.223 0.026 0.000 2.575 195 L HA 0.351 4.691 4.340 0.000 0.000 0.228 195 L C 0.655 177.516 176.870 -0.015 0.000 1.075 195 L CA 0.175 55.019 54.840 0.008 0.000 0.867 195 L CB 0.351 42.414 42.059 0.007 0.000 1.097 195 L HN 0.179 nan 8.230 nan 0.000 0.485 196 G N 0.319 109.106 108.800 -0.021 0.000 3.019 196 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 196 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 196 G C 0.292 175.161 174.900 -0.052 0.000 1.056 196 G CA -0.376 44.707 45.100 -0.029 0.000 0.774 196 G HN -0.200 nan 8.290 nan 0.000 0.583 197 V N 2.277 122.160 119.914 -0.051 0.000 2.370 197 V HA -0.259 3.861 4.120 0.000 0.000 0.252 197 V C 3.357 179.408 176.094 -0.072 0.000 1.068 197 V CA 3.601 65.859 62.300 -0.069 0.000 1.061 197 V CB -1.219 30.574 31.823 -0.050 0.000 0.656 197 V HN 1.789 nan 8.190 nan 0.000 0.455 198 A N -0.520 122.271 122.820 -0.048 0.000 1.883 198 A HA -0.290 4.030 4.320 0.000 0.000 0.217 198 A C 2.447 180.001 177.584 -0.050 0.000 1.186 198 A CA 2.240 54.253 52.037 -0.039 0.000 0.624 198 A CB -0.577 18.410 19.000 -0.023 0.000 0.822 198 A HN 0.478 nan 8.150 nan 0.000 0.444 199 R N -0.749 119.717 120.500 -0.056 0.000 2.062 199 R HA -0.061 4.279 4.340 0.000 0.000 0.229 199 R C 1.971 178.204 176.300 -0.113 0.000 1.128 199 R CA 1.318 57.382 56.100 -0.060 0.000 0.960 199 R CB -0.303 29.971 30.300 -0.043 0.000 0.855 199 R HN 0.448 nan 8.270 nan 0.000 0.432 200 I N 1.359 121.817 120.570 -0.188 0.000 2.194 200 I HA -0.261 3.909 4.170 0.000 0.000 0.246 200 I C 2.526 178.469 176.117 -0.290 0.000 1.093 200 I CA 1.442 62.511 61.300 -0.385 0.000 1.355 200 I CB -1.555 36.150 38.000 -0.491 0.000 1.046 200 I HN 0.211 nan 8.210 nan 0.000 0.413 201 A N 1.013 123.736 122.820 -0.162 0.000 1.859 201 A HA -0.250 4.070 4.320 0.000 0.000 0.218 201 A C 2.172 179.723 177.584 -0.056 0.000 1.209 201 A CA 2.063 54.046 52.037 -0.089 0.000 0.639 201 A CB -0.772 18.196 19.000 -0.054 0.000 0.835 201 A HN 0.481 nan 8.150 nan 0.000 0.450 202 E N -0.485 119.689 120.200 -0.043 0.000 2.068 202 E HA -0.310 4.040 4.350 0.000 0.000 0.207 202 E C 1.864 178.470 176.600 0.010 0.000 1.032 202 E CA 1.750 58.144 56.400 -0.010 0.000 0.839 202 E CB -0.678 29.016 29.700 -0.010 0.000 0.758 202 E HN 0.844 nan 8.360 nan 0.000 0.457 203 E N 0.457 120.650 120.200 -0.013 0.000 2.396 203 E HA -0.127 4.223 4.350 0.000 0.000 0.200 203 E C 1.798 178.469 176.600 0.118 0.000 1.023 203 E CA 0.431 56.860 56.400 0.048 0.000 0.857 203 E CB 0.255 29.971 29.700 0.027 0.000 0.775 203 E HN 0.029 nan 8.360 nan 0.000 0.525 204 V N -0.040 119.914 119.914 0.066 0.000 2.521 204 V HA -0.091 4.029 4.120 0.000 0.000 0.239 204 V C 2.058 178.234 176.094 0.137 0.000 1.053 204 V CA 0.518 62.901 62.300 0.139 0.000 1.073 204 V CB -0.149 31.731 31.823 0.095 0.000 0.746 204 V HN 0.317 nan 8.190 nan 0.000 0.476 205 L N 0.325 121.598 121.223 0.083 0.000 2.270 205 L HA -0.249 4.091 4.340 0.000 0.000 0.217 205 L C 2.424 179.345 176.870 0.086 0.000 1.107 205 L CA 1.551 56.436 54.840 0.075 0.000 0.772 205 L CB -0.421 41.667 42.059 0.048 0.000 0.902 205 L HN 0.327 nan 8.230 nan 0.000 0.439 206 K N 0.043 120.505 120.400 0.103 0.000 2.019 206 K HA -0.190 4.130 4.320 0.000 0.000 0.209 206 K C 2.036 178.722 176.600 0.142 0.000 1.032 206 K CA 1.423 57.774 56.287 0.107 0.000 0.947 206 K CB -0.554 32.011 32.500 0.108 0.000 0.757 206 K HN 0.190 nan 8.250 nan 0.000 0.444 207 H N -0.442 118.673 119.070 0.075 0.000 2.561 207 H HA 0.030 4.586 4.556 0.000 0.000 0.289 207 H C 0.031 175.398 175.328 0.065 0.000 1.054 207 H CA 1.149 57.240 56.048 0.073 0.000 1.210 207 H CB -0.010 29.811 29.762 0.099 0.000 1.353 207 H HN 0.107 nan 8.280 nan 0.000 0.601 208 L N 2.003 123.325 121.223 0.165 0.000 3.313 208 L HA 0.118 4.459 4.340 0.000 0.000 0.320 208 L C -0.117 176.797 176.870 0.073 0.000 1.304 208 L CA -0.479 54.431 54.840 0.116 0.000 0.920 208 L CB 0.352 42.509 42.059 0.164 0.000 1.357 208 L HN 0.375 nan 8.230 nan 0.000 0.602 209 Q N -0.347 119.482 119.800 0.048 0.000 2.414 209 Q HA 0.128 4.468 4.340 0.000 0.000 0.288 209 Q C 1.142 177.161 176.000 0.033 0.000 1.086 209 Q CA 0.626 56.452 55.803 0.039 0.000 0.943 209 Q CB 0.311 29.064 28.738 0.026 0.000 1.282 209 Q HN 0.353 nan 8.270 nan 0.000 0.438 210 G N 1.781 110.602 108.800 0.034 0.000 2.256 210 G HA2 -0.287 3.673 3.960 0.000 0.000 0.279 210 G HA3 -0.287 3.673 3.960 0.000 0.000 0.279 210 G C -0.056 174.864 174.900 0.035 0.000 0.998 210 G CA 0.817 45.935 45.100 0.031 0.000 0.720 210 G HN 0.524 nan 8.290 nan 0.000 0.521 211 L N 1.263 122.512 121.223 0.044 0.000 2.322 211 L HA 0.477 4.817 4.340 0.000 0.000 0.279 211 L C -1.605 175.300 176.870 0.058 0.000 1.036 211 L CA -2.321 52.548 54.840 0.049 0.000 0.807 211 L CB 1.705 43.797 42.059 0.056 0.000 1.226 211 L HN -0.073 nan 8.230 nan 0.000 0.433 212 P HA 0.275 nan 4.420 nan 0.000 0.278 212 P C -1.149 176.198 177.300 0.078 0.000 1.238 212 P CA -0.330 62.807 63.100 0.062 0.000 0.794 212 P CB 1.230 32.959 31.700 0.048 0.000 0.955 213 L N 2.392 123.669 121.223 0.090 0.000 2.344 213 L HA 0.459 4.799 4.340 0.000 0.000 0.272 213 L C 0.764 177.708 176.870 0.124 0.000 1.035 213 L CA -0.739 54.169 54.840 0.113 0.000 0.807 213 L CB 1.057 43.180 42.059 0.107 0.000 1.237 213 L HN 0.524 nan 8.230 nan 0.000 0.442 214 H N 2.325 121.424 119.070 0.050 0.000 2.800 214 H HA 0.398 4.954 4.556 0.000 0.000 0.322 214 H C -1.667 173.702 175.328 0.068 0.000 0.979 214 H CA -0.509 55.557 56.048 0.029 0.000 1.277 214 H CB 1.727 31.505 29.762 0.026 0.000 1.484 214 H HN 0.298 nan 8.280 nan 0.000 0.512 215 V N 4.547 124.270 119.914 -0.318 0.000 2.406 215 V HA 0.121 4.241 4.120 0.000 0.000 0.272 215 V C 0.679 176.562 176.094 -0.352 0.000 1.043 215 V CA -0.406 61.773 62.300 -0.201 0.000 0.915 215 V CB 1.164 32.924 31.823 -0.106 0.000 0.988 215 V HN 0.724 nan 8.190 nan 0.000 0.466 216 S N 5.372 120.943 115.700 -0.215 0.000 2.420 216 S HA 0.548 5.018 4.470 0.000 0.000 0.313 216 S C -0.735 173.644 174.600 -0.368 0.000 1.079 216 S CA -0.516 57.480 58.200 -0.341 0.000 1.104 216 S CB 0.440 63.259 63.200 -0.636 0.000 0.969 216 S HN 0.570 nan 8.310 nan 0.000 0.471 217 L N 5.865 126.900 121.223 -0.313 0.000 2.283 217 L HA 0.507 4.847 4.340 0.000 0.000 0.281 217 L C -0.427 176.246 176.870 -0.329 0.000 1.033 217 L CA -0.169 54.510 54.840 -0.268 0.000 0.848 217 L CB 1.011 42.953 42.059 -0.195 0.000 1.226 217 L HN 0.538 nan 8.230 nan 0.000 0.429 218 D N 3.541 123.735 120.400 -0.343 0.000 2.277 218 D HA 0.236 4.876 4.640 0.000 0.000 0.249 218 D C 0.831 177.029 176.300 -0.169 0.000 1.134 218 D CA 0.227 54.014 54.000 -0.354 0.000 0.863 218 D CB 2.201 42.848 40.800 -0.256 0.000 1.143 218 D HN 0.694 nan 8.370 nan 0.000 0.458 219 A N 3.714 126.442 122.820 -0.153 0.000 2.178 219 A HA -0.191 4.129 4.320 0.000 0.000 0.218 219 A C 1.372 178.935 177.584 -0.036 0.000 1.157 219 A CA 1.250 53.235 52.037 -0.086 0.000 0.689 219 A CB -0.244 18.709 19.000 -0.079 0.000 0.787 219 A HN 0.662 nan 8.150 nan 0.000 0.465 220 D N -0.942 119.454 120.400 -0.006 0.000 2.371 220 D HA -0.046 4.594 4.640 0.000 0.000 0.221 220 D C 1.222 177.541 176.300 0.032 0.000 0.986 220 D CA 0.743 54.771 54.000 0.047 0.000 0.899 220 D CB -0.509 40.378 40.800 0.146 0.000 0.902 220 D HN 0.145 nan 8.370 nan 0.000 0.530 221 V N -0.042 119.879 119.914 0.012 0.000 2.809 221 V HA 0.037 4.157 4.120 0.000 0.000 0.256 221 V C 0.993 177.086 176.094 -0.002 0.000 1.080 221 V CA 0.511 62.815 62.300 0.006 0.000 1.102 221 V CB -0.295 31.528 31.823 0.000 0.000 0.705 221 V HN 0.204 nan 8.190 nan 0.000 0.475 222 L N 0.618 121.839 121.223 -0.004 0.000 2.453 222 L HA 0.248 4.588 4.340 0.000 0.000 0.261 222 L C 0.230 177.109 176.870 0.015 0.000 1.179 222 L CA -0.161 54.683 54.840 0.006 0.000 0.813 222 L CB 0.307 42.372 42.059 0.011 0.000 1.110 222 L HN 0.164 nan 8.230 nan 0.000 0.466 223 D N 1.531 121.945 120.400 0.023 0.000 2.390 223 D HA 0.084 4.724 4.640 0.000 0.000 0.249 223 D C -1.752 174.561 176.300 0.021 0.000 1.144 223 D CA -1.260 52.752 54.000 0.020 0.000 0.880 223 D CB 1.296 42.109 40.800 0.022 0.000 1.182 223 D HN 0.164 nan 8.370 nan 0.000 0.451 224 P HA -0.157 nan 4.420 nan 0.000 0.219 224 P C 1.087 178.396 177.300 0.015 0.000 1.144 224 P CA 0.990 64.100 63.100 0.018 0.000 0.806 224 P CB 0.197 31.908 31.700 0.020 0.000 0.771 225 T N -1.420 113.142 114.554 0.015 0.000 2.857 225 T HA -0.064 4.287 4.350 0.000 0.000 0.266 225 T C 1.466 176.174 174.700 0.012 0.000 1.048 225 T CA 0.747 62.854 62.100 0.011 0.000 1.139 225 T CB -0.496 68.378 68.868 0.010 0.000 0.874 225 T HN -0.054 nan 8.240 nan 0.000 0.455 226 L N 0.341 121.577 121.223 0.022 0.000 2.375 226 L HA 0.492 4.832 4.340 0.000 0.000 0.215 226 L C 0.954 177.842 176.870 0.031 0.000 1.108 226 L CA 0.652 55.512 54.840 0.033 0.000 0.830 226 L CB -0.050 42.046 42.059 0.061 0.000 0.959 226 L HN 0.182 nan 8.230 nan 0.000 0.457 227 A N -0.689 122.145 122.820 0.023 0.000 3.216 227 A HA 0.480 4.800 4.320 0.000 0.000 0.321 227 A C -1.855 175.736 177.584 0.010 0.000 1.042 227 A CA -0.703 51.344 52.037 0.017 0.000 0.838 227 A CB -0.082 18.927 19.000 0.015 0.000 1.136 227 A HN 0.101 nan 8.150 nan 0.000 0.483 228 P HA -0.127 nan 4.420 nan 0.000 0.216 228 P C 1.104 178.406 177.300 0.002 0.000 1.150 228 P CA 1.579 64.682 63.100 0.005 0.000 0.837 228 P CB 0.025 31.726 31.700 0.002 0.000 0.786 229 G N 1.183 109.982 108.800 -0.003 0.000 2.916 229 G HA2 0.393 4.353 3.960 0.000 0.000 0.280 229 G HA3 0.393 4.353 3.960 0.000 0.000 0.280 229 G C 0.056 174.947 174.900 -0.015 0.000 0.758 229 G CA -0.060 45.034 45.100 -0.009 0.000 1.993 229 G HN 0.335 nan 8.290 nan 0.000 0.564 230 V N -1.408 118.499 119.914 -0.011 0.000 3.216 230 V HA 0.844 4.964 4.120 0.000 0.000 0.302 230 V C 1.228 177.315 176.094 -0.011 0.000 1.286 230 V CA -0.125 62.164 62.300 -0.017 0.000 1.048 230 V CB 1.070 32.889 31.823 -0.007 0.000 1.081 230 V HN 0.468 nan 8.190 nan 0.000 0.442 231 G N 0.968 109.751 108.800 -0.028 0.000 2.586 231 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 231 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 231 G C 0.606 175.514 174.900 0.015 0.000 1.216 231 G CA 1.635 46.717 45.100 -0.030 0.000 0.786 231 G HN 1.115 nan 8.290 nan 0.000 0.583 232 T N 2.092 116.680 114.554 0.056 0.000 2.963 232 T HA 0.498 4.848 4.350 0.000 0.000 0.328 232 T C -2.810 171.982 174.700 0.153 0.000 1.048 232 T CA -0.735 61.428 62.100 0.105 0.000 1.033 232 T CB 2.598 71.539 68.868 0.121 0.000 1.010 232 T HN -0.031 nan 8.240 nan 0.000 0.469 233 P HA 0.395 nan 4.420 nan 0.000 0.275 233 P C -0.982 176.367 177.300 0.082 0.000 1.227 233 P CA -0.495 62.651 63.100 0.078 0.000 0.781 233 P CB 0.749 32.477 31.700 0.047 0.000 0.906 234 V N 5.163 125.108 119.914 0.052 0.000 2.409 234 V HA 0.291 4.411 4.120 0.000 0.000 0.290 234 V C -2.019 174.080 176.094 0.009 0.000 1.017 234 V CA -2.007 60.306 62.300 0.022 0.000 0.841 234 V CB 1.392 33.185 31.823 -0.050 0.000 1.003 234 V HN 0.587 nan 8.190 nan 0.000 0.426 235 P HA 0.035 nan 4.420 nan 0.000 0.269 235 P C 0.551 177.854 177.300 0.004 0.000 1.205 235 P CA 1.119 64.226 63.100 0.011 0.000 0.780 235 P CB 0.564 32.272 31.700 0.012 0.000 0.858 236 G N 0.593 109.396 108.800 0.005 0.000 2.587 236 G HA2 0.100 4.060 3.960 0.000 0.000 0.274 236 G HA3 0.100 4.060 3.960 0.000 0.000 0.274 236 G C 0.194 175.095 174.900 0.002 0.000 1.046 236 G CA -0.278 44.824 45.100 0.003 0.000 1.308 236 G HN 0.865 nan 8.290 nan 0.000 0.529 237 G N -0.455 108.349 108.800 0.006 0.000 3.251 237 G HA2 0.786 4.746 3.960 0.000 0.000 0.248 237 G HA3 0.786 4.746 3.960 0.000 0.000 0.248 237 G C 0.265 175.171 174.900 0.010 0.000 1.320 237 G CA -1.230 43.873 45.100 0.006 0.000 0.982 237 G HN 0.742 nan 8.290 nan 0.000 0.575 238 L N 1.178 122.406 121.223 0.008 0.000 2.461 238 L HA 0.277 4.617 4.340 0.000 0.000 0.272 238 L C 1.447 178.332 176.870 0.025 0.000 1.197 238 L CA -0.400 54.445 54.840 0.008 0.000 0.836 238 L CB 0.829 42.883 42.059 -0.008 0.000 1.105 238 L HN 0.747 nan 8.230 nan 0.000 0.477 239 T N -1.750 112.825 114.554 0.036 0.000 2.824 239 T HA 0.065 4.415 4.350 0.000 0.000 0.277 239 T C 0.886 175.658 174.700 0.119 0.000 0.975 239 T CA -0.350 61.795 62.100 0.076 0.000 0.966 239 T CB 0.727 69.639 68.868 0.073 0.000 1.054 239 T HN 0.532 nan 8.240 nan 0.000 0.533 240 Y N 1.397 121.721 120.300 0.040 0.000 2.097 240 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 240 Y C 2.772 178.756 175.900 0.141 0.000 1.152 240 Y CA 1.664 59.817 58.100 0.089 0.000 1.136 240 Y CB -0.267 38.237 38.460 0.072 0.000 0.975 240 Y HN 0.610 nan 8.280 nan 0.000 0.498 241 R N 0.203 120.792 120.500 0.148 0.000 2.096 241 R HA -0.150 4.190 4.340 0.000 0.000 0.235 241 R C 2.236 178.528 176.300 -0.014 0.000 1.127 241 R CA 1.757 57.874 56.100 0.028 0.000 0.968 241 R CB -0.305 30.052 30.300 0.094 0.000 0.861 241 R HN 0.517 nan 8.270 nan 0.000 0.440 242 E N 0.268 120.468 120.200 -0.000 0.000 2.153 242 E HA -0.174 4.176 4.350 0.000 0.000 0.194 242 E C 1.989 178.555 176.600 -0.057 0.000 0.988 242 E CA 1.076 57.463 56.400 -0.021 0.000 0.811 242 E CB -0.045 29.648 29.700 -0.011 0.000 0.746 242 E HN 0.373 nan 8.360 nan 0.000 0.466 243 A N 1.205 123.970 122.820 -0.092 0.000 1.873 243 A HA -0.178 4.142 4.320 0.000 0.000 0.215 243 A C 1.869 179.314 177.584 -0.232 0.000 1.186 243 A CA 1.182 53.118 52.037 -0.168 0.000 0.616 243 A CB -0.635 18.233 19.000 -0.221 0.000 0.823 243 A HN 0.267 nan 8.150 nan 0.000 0.442 244 H N -1.322 117.599 119.070 -0.248 0.000 2.457 244 H HA -0.065 4.491 4.556 0.000 0.000 0.294 244 H C 2.004 177.247 175.328 -0.142 0.000 1.064 244 H CA 1.622 57.530 56.048 -0.234 0.000 1.330 244 H CB 0.006 29.554 29.762 -0.358 0.000 1.395 244 H HN 0.417 nan 8.280 nan 0.000 0.541 245 L N 0.719 121.933 121.223 -0.016 0.000 2.068 245 L HA -0.084 4.256 4.340 0.000 0.000 0.204 245 L C 2.334 179.184 176.870 -0.033 0.000 1.076 245 L CA 1.036 55.866 54.840 -0.016 0.000 0.753 245 L CB -0.740 41.310 42.059 -0.016 0.000 0.910 245 L HN 0.097 nan 8.230 nan 0.000 0.439 246 L N -1.022 120.169 121.223 -0.054 0.000 2.079 246 L HA -0.190 4.150 4.340 0.000 0.000 0.210 246 L C 2.208 179.045 176.870 -0.056 0.000 1.081 246 L CA 1.809 56.615 54.840 -0.056 0.000 0.752 246 L CB -0.537 41.483 42.059 -0.064 0.000 0.896 246 L HN 0.264 nan 8.230 nan 0.000 0.433 247 M N -0.502 119.049 119.600 -0.081 0.000 2.123 247 M HA -0.119 4.361 4.480 0.000 0.000 0.263 247 M C 2.184 178.460 176.300 -0.040 0.000 1.069 247 M CA 1.435 56.686 55.300 -0.081 0.000 1.133 247 M CB -1.044 31.470 32.600 -0.143 0.000 1.356 247 M HN 0.318 nan 8.290 nan 0.000 0.415 248 E N -0.192 119.995 120.200 -0.022 0.000 2.058 248 E HA -0.214 4.136 4.350 0.000 0.000 0.194 248 E C 2.016 178.616 176.600 0.000 0.000 0.997 248 E CA 1.102 57.502 56.400 -0.001 0.000 0.801 248 E CB -0.112 29.596 29.700 0.013 0.000 0.746 248 E HN 0.264 nan 8.360 nan 0.000 0.450 249 I N 1.050 121.617 120.570 -0.005 0.000 2.099 249 I HA -0.268 3.902 4.170 0.000 0.000 0.239 249 I C 2.400 178.521 176.117 0.007 0.000 1.066 249 I CA 1.406 62.706 61.300 0.000 0.000 1.324 249 I CB -0.992 37.003 38.000 -0.008 0.000 1.037 249 I HN 0.203 nan 8.210 nan 0.000 0.401 250 L N 0.515 121.741 121.223 0.005 0.000 2.081 250 L HA -0.207 4.133 4.340 0.000 0.000 0.212 250 L C 2.452 179.339 176.870 0.029 0.000 1.080 250 L CA 1.377 56.230 54.840 0.020 0.000 0.754 250 L CB -0.746 41.323 42.059 0.018 0.000 0.893 250 L HN 0.215 nan 8.230 nan 0.000 0.433 251 A N -0.932 121.898 122.820 0.016 0.000 2.239 251 A HA -0.147 4.173 4.320 0.000 0.000 0.209 251 A C 2.155 179.754 177.584 0.026 0.000 1.171 251 A CA 1.025 53.074 52.037 0.020 0.000 0.768 251 A CB -0.284 18.716 19.000 -0.000 0.000 0.790 251 A HN 0.449 nan 8.150 nan 0.000 0.478 252 E N -0.109 120.105 120.200 0.023 0.000 2.166 252 E HA -0.082 4.268 4.350 0.000 0.000 0.192 252 E C 2.033 178.649 176.600 0.027 0.000 0.967 252 E CA 0.751 57.164 56.400 0.021 0.000 0.840 252 E CB 0.080 29.790 29.700 0.016 0.000 0.795 252 E HN 0.696 nan 8.360 nan 0.000 0.470 253 S N -0.396 115.324 115.700 0.033 0.000 2.537 253 S HA -0.037 4.433 4.470 0.000 0.000 0.240 253 S C 1.692 176.319 174.600 0.045 0.000 0.981 253 S CA 0.700 58.923 58.200 0.038 0.000 0.948 253 S CB -0.381 62.845 63.200 0.044 0.000 0.759 253 S HN 0.417 nan 8.310 nan 0.000 0.531 254 G N 1.925 110.755 108.800 0.050 0.000 2.212 254 G HA2 -0.327 3.634 3.960 0.000 0.000 0.267 254 G HA3 -0.327 3.634 3.960 0.000 0.000 0.267 254 G C 0.823 175.769 174.900 0.077 0.000 1.002 254 G CA 0.693 45.829 45.100 0.060 0.000 0.729 254 G HN 0.624 nan 8.290 nan 0.000 0.517 255 R N -0.937 119.613 120.500 0.082 0.000 2.397 255 R HA 0.213 4.553 4.340 0.000 0.000 0.241 255 R C 0.632 177.002 176.300 0.117 0.000 0.914 255 R CA 0.086 56.239 56.100 0.089 0.000 1.071 255 R CB 0.858 31.201 30.300 0.072 0.000 1.116 255 R HN 0.330 nan 8.270 nan 0.000 0.524 256 V N 3.528 123.532 119.914 0.151 0.000 2.415 256 V HA -0.036 4.084 4.120 0.000 0.000 0.267 256 V C 1.496 177.793 176.094 0.339 0.000 1.042 256 V CA 0.278 62.703 62.300 0.209 0.000 1.000 256 V CB 1.005 32.958 31.823 0.217 0.000 1.015 256 V HN 0.346 nan 8.190 nan 0.000 0.478 257 Q N 4.095 123.968 119.800 0.122 0.000 2.391 257 Q HA 0.147 4.487 4.340 0.000 0.000 0.211 257 Q C 0.544 175.970 176.000 -0.955 0.000 0.908 257 Q CA 0.651 56.376 55.803 -0.130 0.000 0.920 257 Q CB 0.741 29.436 28.738 -0.071 0.000 1.056 257 Q HN 0.764 nan 8.270 nan 0.000 0.523 258 S N -0.245 114.984 115.700 -0.784 0.000 2.570 258 S HA 0.669 5.139 4.470 0.000 0.000 0.270 258 S C -1.451 172.940 174.600 -0.348 0.000 1.149 258 S CA -1.020 56.631 58.200 -0.915 0.000 0.837 258 S CB 1.929 64.999 63.200 -0.216 0.000 1.124 258 S HN 0.262 nan 8.310 nan 0.000 0.465 259 L N 0.857 122.002 121.223 -0.131 0.000 2.455 259 L HA 0.771 5.111 4.340 0.000 0.000 0.264 259 L C -2.050 174.746 176.870 -0.123 0.000 0.968 259 L CA -0.180 54.610 54.840 -0.084 0.000 0.827 259 L CB 2.079 44.244 42.059 0.177 0.000 1.317 259 L HN 0.782 nan 8.230 nan 0.000 0.407 260 D N 4.595 124.869 120.400 -0.209 0.000 2.192 260 D HA 0.564 5.204 4.640 0.000 0.000 0.246 260 D C -0.889 175.316 176.300 -0.158 0.000 1.042 260 D CA 0.195 54.110 54.000 -0.141 0.000 0.847 260 D CB 2.305 43.011 40.800 -0.156 0.000 1.186 260 D HN 0.505 nan 8.370 nan 0.000 0.461 261 L N 2.717 123.860 121.223 -0.134 0.000 2.454 261 L HA 0.331 4.671 4.340 0.000 0.000 0.258 261 L C -0.105 176.671 176.870 -0.157 0.000 1.025 261 L CA -0.778 53.976 54.840 -0.144 0.000 0.901 261 L CB 1.263 43.261 42.059 -0.101 0.000 1.210 261 L HN 0.156 nan 8.230 nan 0.000 0.457 262 V N -1.316 118.457 119.914 -0.234 0.000 3.182 262 V HA 0.622 4.742 4.120 0.000 0.000 0.311 262 V C 0.640 176.592 176.094 -0.237 0.000 1.221 262 V CA -0.480 61.672 62.300 -0.248 0.000 1.060 262 V CB 1.908 33.519 31.823 -0.352 0.000 1.164 262 V HN 0.686 nan 8.190 nan 0.000 0.466 263 E N -1.117 118.958 120.200 -0.209 0.000 3.065 263 E HA -0.176 4.174 4.350 0.000 0.000 0.277 263 E C 0.142 176.674 176.600 -0.114 0.000 1.008 263 E CA 1.020 57.320 56.400 -0.167 0.000 0.864 263 E CB -1.585 28.009 29.700 -0.176 0.000 1.439 263 E HN 0.697 nan 8.360 nan 0.000 0.445 264 V N 1.881 121.735 119.914 -0.100 0.000 2.585 264 V HA 0.063 4.183 4.120 0.000 0.000 0.296 264 V C 0.976 177.036 176.094 -0.056 0.000 1.035 264 V CA 0.295 62.555 62.300 -0.067 0.000 1.084 264 V CB 1.132 32.922 31.823 -0.055 0.000 0.953 264 V HN 0.163 nan 8.190 nan 0.000 0.483 265 N N 7.068 125.742 118.700 -0.043 0.000 2.716 265 N HA 0.288 5.028 4.740 0.000 0.000 0.253 265 N C -1.771 173.723 175.510 -0.026 0.000 1.170 265 N CA -1.668 51.360 53.050 -0.037 0.000 0.807 265 N CB 2.208 40.671 38.487 -0.040 0.000 1.183 265 N HN 0.250 nan 8.380 nan 0.000 0.524 266 P HA -0.144 nan 4.420 nan 0.000 0.216 266 P C 1.595 178.881 177.300 -0.023 0.000 1.154 266 P CA 0.893 63.980 63.100 -0.022 0.000 0.865 266 P CB 0.647 32.334 31.700 -0.022 0.000 0.789 267 I N -1.587 118.969 120.570 -0.023 0.000 2.761 267 I HA -0.193 3.977 4.170 0.000 0.000 0.266 267 I C 1.989 178.096 176.117 -0.017 0.000 1.239 267 I CA 1.364 62.651 61.300 -0.021 0.000 1.451 267 I CB -0.356 37.632 38.000 -0.020 0.000 1.096 267 I HN -0.108 nan 8.210 nan 0.000 0.465 268 L N -1.369 119.845 121.223 -0.016 0.000 2.966 268 L HA 0.212 4.552 4.340 0.000 0.000 0.262 268 L C 0.618 177.481 176.870 -0.010 0.000 1.165 268 L CA -0.187 54.646 54.840 -0.011 0.000 0.978 268 L CB 0.158 42.212 42.059 -0.009 0.000 1.337 268 L HN 0.041 nan 8.230 nan 0.000 0.563 269 D N 0.781 121.173 120.400 -0.014 0.000 2.447 269 D HA 0.172 4.812 4.640 0.000 0.000 0.265 269 D C -0.408 175.884 176.300 -0.013 0.000 1.250 269 D CA -0.029 53.963 54.000 -0.012 0.000 1.046 269 D CB 0.962 41.754 40.800 -0.013 0.000 1.095 269 D HN -0.046 nan 8.370 nan 0.000 0.555 270 E N 0.146 120.339 120.200 -0.012 0.000 2.279 270 E HA 0.278 4.628 4.350 0.000 0.000 0.252 270 E C -0.557 176.034 176.600 -0.015 0.000 0.894 270 E CA -0.441 55.951 56.400 -0.014 0.000 0.785 270 E CB 0.903 30.596 29.700 -0.011 0.000 1.237 270 E HN 0.339 nan 8.360 nan 0.000 0.418 271 R N 2.708 123.196 120.500 -0.020 0.000 3.502 271 R HA -0.289 4.051 4.340 0.000 0.000 0.266 271 R C -0.021 176.270 176.300 -0.015 0.000 1.077 271 R CA 0.736 56.824 56.100 -0.021 0.000 0.718 271 R CB -1.865 28.424 30.300 -0.019 0.000 1.120 271 R HN 0.828 nan 8.270 nan 0.000 0.457 272 N N 0.155 118.846 118.700 -0.015 0.000 2.721 272 N HA -0.236 4.504 4.740 0.000 0.000 0.249 272 N C 1.012 176.525 175.510 0.006 0.000 1.072 272 N CA 1.700 54.748 53.050 -0.004 0.000 0.710 272 N CB -0.242 38.244 38.487 -0.002 0.000 0.993 272 N HN 0.752 nan 8.380 nan 0.000 0.547 273 R N -2.742 117.760 120.500 0.003 0.000 2.240 273 R HA 0.087 4.427 4.340 0.000 0.000 0.203 273 R C 1.364 177.676 176.300 0.020 0.000 1.011 273 R CA 1.312 57.419 56.100 0.011 0.000 1.007 273 R CB -0.397 29.905 30.300 0.004 0.000 0.911 273 R HN 0.173 nan 8.270 nan 0.000 0.468 274 T N 1.210 115.770 114.554 0.011 0.000 2.777 274 T HA -0.018 4.332 4.350 0.000 0.000 0.266 274 T C 2.027 176.729 174.700 0.005 0.000 1.040 274 T CA 1.475 63.580 62.100 0.008 0.000 1.141 274 T CB -0.126 68.740 68.868 -0.004 0.000 0.868 274 T HN 0.487 nan 8.240 nan 0.000 0.444 275 A N 1.835 124.658 122.820 0.005 0.000 1.873 275 A HA -0.089 4.231 4.320 0.000 0.000 0.215 275 A C 2.134 179.727 177.584 0.015 0.000 1.186 275 A CA 1.316 53.356 52.037 0.004 0.000 0.616 275 A CB -0.512 18.497 19.000 0.016 0.000 0.823 275 A HN 0.558 nan 8.150 nan 0.000 0.442 276 E N -0.501 119.717 120.200 0.029 0.000 2.267 276 E HA -0.180 4.170 4.350 0.000 0.000 0.197 276 E C 1.899 178.539 176.600 0.066 0.000 0.998 276 E CA 1.114 57.540 56.400 0.043 0.000 0.830 276 E CB -0.275 29.450 29.700 0.042 0.000 0.751 276 E HN 0.610 nan 8.360 nan 0.000 0.491 277 M N -0.178 119.461 119.600 0.065 0.000 2.287 277 M HA -0.070 4.410 4.480 0.000 0.000 0.266 277 M C 1.962 178.274 176.300 0.020 0.000 1.079 277 M CA 0.760 56.118 55.300 0.096 0.000 1.146 277 M CB -0.029 32.627 32.600 0.093 0.000 1.374 277 M HN 0.148 nan 8.290 nan 0.000 0.435 278 L N -0.383 120.829 121.223 -0.018 0.000 2.240 278 L HA -0.045 4.295 4.340 0.000 0.000 0.211 278 L C 2.244 179.078 176.870 -0.060 0.000 1.106 278 L CA 1.037 55.838 54.840 -0.064 0.000 0.793 278 L CB -0.668 41.348 42.059 -0.072 0.000 0.927 278 L HN 0.017 nan 8.230 nan 0.000 0.446 279 V N -0.589 119.309 119.914 -0.026 0.000 2.515 279 V HA -0.174 3.946 4.120 0.000 0.000 0.250 279 V C 2.472 178.558 176.094 -0.014 0.000 1.058 279 V CA 1.707 63.991 62.300 -0.027 0.000 1.064 279 V CB -1.251 30.568 31.823 -0.006 0.000 0.675 279 V HN 0.554 nan 8.190 nan 0.000 0.461 280 G N -0.098 108.721 108.800 0.032 0.000 2.414 280 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 280 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 280 G C 1.561 176.471 174.900 0.016 0.000 1.188 280 G CA 0.804 45.976 45.100 0.120 0.000 0.783 280 G HN 0.454 nan 8.290 nan 0.000 0.537 281 L N 0.842 121.940 121.223 -0.209 0.000 2.083 281 L HA -0.078 4.262 4.340 0.000 0.000 0.209 281 L C 3.425 180.175 176.870 -0.200 0.000 1.083 281 L CA 0.945 55.555 54.840 -0.383 0.000 0.752 281 L CB -0.463 41.377 42.059 -0.365 0.000 0.899 281 L HN 0.310 nan 8.230 nan 0.000 0.433 282 A N 0.429 123.163 122.820 -0.143 0.000 1.883 282 A HA -0.203 4.117 4.320 0.000 0.000 0.217 282 A C 2.260 179.755 177.584 -0.149 0.000 1.186 282 A CA 1.632 53.587 52.037 -0.137 0.000 0.624 282 A CB -0.789 18.138 19.000 -0.121 0.000 0.822 282 A HN 0.369 nan 8.150 nan 0.000 0.444 283 L N -0.617 120.543 121.223 -0.105 0.000 2.083 283 L HA -0.176 4.164 4.340 0.000 0.000 0.209 283 L C 2.861 179.694 176.870 -0.060 0.000 1.083 283 L CA 1.438 56.224 54.840 -0.089 0.000 0.752 283 L CB -0.418 41.626 42.059 -0.025 0.000 0.899 283 L HN 0.334 nan 8.230 nan 0.000 0.433 284 S N -0.143 115.540 115.700 -0.028 0.000 2.368 284 S HA -0.152 4.318 4.470 0.000 0.000 0.224 284 S C 1.852 176.424 174.600 -0.046 0.000 1.029 284 S CA 1.015 59.214 58.200 -0.002 0.000 0.988 284 S CB -0.264 62.958 63.200 0.037 0.000 0.838 284 S HN 0.214 nan 8.310 nan 0.000 0.462 285 L N 0.823 121.994 121.223 -0.088 0.000 2.187 285 L HA 0.032 4.373 4.340 0.000 0.000 0.213 285 L C 0.817 177.619 176.870 -0.113 0.000 1.100 285 L CA 1.462 56.250 54.840 -0.087 0.000 0.765 285 L CB -0.297 41.703 42.059 -0.098 0.000 0.904 285 L HN 0.209 nan 8.230 nan 0.000 0.437 286 L N -0.556 120.567 121.223 -0.166 0.000 2.984 286 L HA 0.432 4.772 4.340 0.000 0.000 0.246 286 L C 1.313 178.178 176.870 -0.008 0.000 1.268 286 L CA 0.636 55.362 54.840 -0.189 0.000 1.054 286 L CB -0.112 41.656 42.059 -0.485 0.000 1.393 286 L HN 0.284 nan 8.230 nan 0.000 0.532 287 G N -0.942 107.863 108.800 0.007 0.000 2.195 287 G HA2 -0.299 3.662 3.960 0.000 0.000 0.224 287 G HA3 -0.299 3.662 3.960 0.000 0.000 0.224 287 G C 0.624 175.550 174.900 0.043 0.000 0.990 287 G CA -0.045 45.082 45.100 0.045 0.000 0.639 287 G HN 0.327 nan 8.290 nan 0.000 0.514 288 K N 1.019 121.438 120.400 0.032 0.000 2.412 288 K HA 0.510 4.830 4.320 0.000 0.000 0.284 288 K C 0.488 177.111 176.600 0.039 0.000 1.046 288 K CA 0.082 56.391 56.287 0.037 0.000 0.999 288 K CB 0.180 32.697 32.500 0.030 0.000 0.941 288 K HN 0.371 nan 8.250 nan 0.000 0.474 289 R N 3.555 124.082 120.500 0.045 0.000 2.795 289 R HA 0.268 4.608 4.340 0.000 0.000 0.275 289 R C 0.670 177.011 176.300 0.068 0.000 0.981 289 R CA -0.811 55.323 56.100 0.056 0.000 0.917 289 R CB 0.970 31.309 30.300 0.065 0.000 1.202 289 R HN 0.541 nan 8.270 nan 0.000 0.469 290 I N 0.988 121.600 120.570 0.070 0.000 2.133 290 I HA -0.112 4.058 4.170 0.000 0.000 0.238 290 I C 1.005 177.198 176.117 0.127 0.000 1.074 290 I CA 1.496 62.830 61.300 0.056 0.000 1.342 290 I CB -0.051 37.960 38.000 0.018 0.000 1.053 290 I HN 0.387 nan 8.210 nan 0.000 0.404 291 F N 0.000 119.948 119.950 -0.004 0.000 2.286 291 F HA 0.000 4.527 4.527 0.000 0.000 0.279 291 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 291 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 291 F HN 0.000 nan 8.300 nan 0.000 0.574