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 3kl9_1_J DATA FIRST_RESID 3 DATA SEQUENCE TLFSKIKEVT ELAAVSGHEA PVRAYLREKL TPHVDEVVTD GLGGIFGIKH DATA SEQUENCE SEAVDAPRVL VASHMDEVGF MVSEIKPDGT FRVVEIGGWN PMVVSSQRFK DATA SEQUENCE LLTRDGHEIP VISGXXXXXX XXXXXXXXXP AIADIVFDGG FADKAEAESF DATA SEQUENCE GIRPGDTIVP DSSAILTANE KNIISKAWDN RYGVLMVSEL AEALSGQKLG DATA SEQUENCE NELYLGSNVQ EEVGLRGAHT STTKFDPEVF LAVDCSPAGD VYGGQGKIGD DATA SEQUENCE GTLIRFYDPG HLLLPGMKDF LLTTAEEAGI KYQYYCGKGG TDAGAAHLKN DATA SEQUENCE GGVPSTTIGV CARYIHSHQT LYAMDDFLEA QAFLQALVKK LDRSTVDLIK DATA SEQUENCE HY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.723 174.700 0.038 0.000 1.109 3 T CA 0.000 62.133 62.100 0.054 0.000 1.349 3 T CB 0.000 68.893 68.868 0.041 0.000 0.612 4 L N 1.203 122.449 121.223 0.038 0.000 1.989 4 L HA 0.008 4.348 4.340 0.001 0.000 0.211 4 L C 2.234 179.095 176.870 -0.015 0.000 1.071 4 L CA 2.294 57.127 54.840 -0.013 0.000 0.749 4 L CB -0.465 41.585 42.059 -0.015 0.000 0.890 4 L HN 0.474 nan 8.230 nan 0.000 0.431 5 F N 0.478 120.381 119.950 -0.078 0.000 2.063 5 F HA -0.354 4.174 4.527 0.001 0.000 0.298 5 F C 2.593 178.364 175.800 -0.049 0.000 1.109 5 F CA 2.186 60.139 58.000 -0.080 0.000 1.212 5 F CB -0.250 38.704 39.000 -0.076 0.000 0.973 5 F HN 0.075 nan 8.300 nan 0.000 0.480 6 S N 0.445 116.054 115.700 -0.152 0.000 2.365 6 S HA -0.282 4.188 4.470 0.001 0.000 0.225 6 S C 1.801 176.280 174.600 -0.203 0.000 1.039 6 S CA 1.906 59.985 58.200 -0.201 0.000 1.033 6 S CB -0.456 62.727 63.200 -0.028 0.000 0.887 6 S HN 0.437 nan 8.310 nan 0.000 0.447 7 K N 0.611 120.938 120.400 -0.121 0.000 2.057 7 K HA 0.008 4.328 4.320 0.001 0.000 0.207 7 K C 2.042 178.578 176.600 -0.107 0.000 1.049 7 K CA 1.249 57.495 56.287 -0.068 0.000 0.931 7 K CB -0.321 32.158 32.500 -0.035 0.000 0.714 7 K HN 0.336 nan 8.250 nan 0.000 0.440 8 I N 1.168 121.637 120.570 -0.168 0.000 2.202 8 I HA -0.261 3.910 4.170 0.001 0.000 0.242 8 I C 2.563 178.580 176.117 -0.167 0.000 1.091 8 I CA 1.064 62.307 61.300 -0.095 0.000 1.368 8 I CB -0.179 37.761 38.000 -0.101 0.000 1.058 8 I HN 0.144 nan 8.210 nan 0.000 0.410 9 K N 1.065 121.208 120.400 -0.428 0.000 2.044 9 K HA -0.305 4.015 4.320 0.001 0.000 0.210 9 K C 2.102 178.583 176.600 -0.198 0.000 1.049 9 K CA 2.085 58.131 56.287 -0.401 0.000 0.927 9 K CB -0.151 31.953 32.500 -0.659 0.000 0.713 9 K HN 0.297 nan 8.250 nan 0.000 0.443 10 E N 0.142 120.235 120.200 -0.178 0.000 2.058 10 E HA -0.188 4.162 4.350 0.001 0.000 0.194 10 E C 1.905 178.401 176.600 -0.172 0.000 0.997 10 E CA 1.933 58.259 56.400 -0.124 0.000 0.801 10 E CB 0.047 29.707 29.700 -0.066 0.000 0.746 10 E HN 0.329 nan 8.360 nan 0.000 0.450 11 V N -0.858 118.928 119.914 -0.214 0.000 2.488 11 V HA -0.117 4.003 4.120 0.001 0.000 0.246 11 V C 2.507 178.520 176.094 -0.134 0.000 1.046 11 V CA 1.736 63.854 62.300 -0.303 0.000 1.053 11 V CB -1.202 30.407 31.823 -0.356 0.000 0.679 11 V HN 0.364 nan 8.190 nan 0.000 0.458 12 T N -1.138 113.402 114.554 -0.023 0.000 2.915 12 T HA -0.105 4.246 4.350 0.001 0.000 0.269 12 T C 1.615 176.328 174.700 0.021 0.000 1.071 12 T CA 1.650 63.782 62.100 0.052 0.000 1.132 12 T CB -0.540 68.418 68.868 0.149 0.000 0.878 12 T HN 0.650 nan 8.240 nan 0.000 0.479 13 E N 0.602 120.793 120.200 -0.014 0.000 2.478 13 E HA 0.232 4.582 4.350 0.001 0.000 0.194 13 E C 0.168 176.766 176.600 -0.003 0.000 1.045 13 E CA -0.255 56.145 56.400 0.000 0.000 0.868 13 E CB -0.064 29.632 29.700 -0.008 0.000 0.885 13 E HN 0.543 nan 8.360 nan 0.000 0.505 14 L N 1.272 122.474 121.223 -0.036 0.000 2.485 14 L HA 0.083 4.423 4.340 0.001 0.000 0.275 14 L C 0.229 177.104 176.870 0.008 0.000 1.207 14 L CA -0.371 54.453 54.840 -0.027 0.000 0.855 14 L CB 0.493 42.504 42.059 -0.080 0.000 1.114 14 L HN -0.005 nan 8.230 nan 0.000 0.485 15 A N 3.451 126.290 122.820 0.032 0.000 2.316 15 A HA 0.737 5.058 4.320 0.001 0.000 0.324 15 A C -0.203 177.416 177.584 0.058 0.000 1.375 15 A CA -0.294 51.776 52.037 0.055 0.000 0.882 15 A CB 0.636 19.678 19.000 0.071 0.000 1.152 15 A HN 0.729 nan 8.150 nan 0.000 0.512 16 A N 3.110 125.965 122.820 0.057 0.000 2.679 16 A HA 0.579 4.899 4.320 0.001 0.000 0.288 16 A C -0.433 177.196 177.584 0.075 0.000 1.160 16 A CA -0.279 51.800 52.037 0.071 0.000 0.763 16 A CB 0.469 19.507 19.000 0.063 0.000 1.270 16 A HN 0.810 nan 8.150 nan 0.000 0.417 17 V N 1.581 121.540 119.914 0.074 0.000 3.185 17 V HA 0.212 4.332 4.120 0.001 0.000 0.305 17 V C 1.175 177.332 176.094 0.105 0.000 1.090 17 V CA 0.025 62.361 62.300 0.059 0.000 1.107 17 V CB 1.703 33.525 31.823 -0.003 0.000 1.061 17 V HN 0.932 nan 8.190 nan 0.000 0.480 18 S N 2.392 118.142 115.700 0.083 0.000 2.558 18 S HA 0.296 4.766 4.470 0.001 0.000 0.293 18 S C 1.241 175.955 174.600 0.190 0.000 1.292 18 S CA 0.566 58.825 58.200 0.098 0.000 1.063 18 S CB 0.317 63.546 63.200 0.048 0.000 0.831 18 S HN 1.590 nan 8.310 nan 0.000 0.499 19 G N 1.890 110.761 108.800 0.120 0.000 2.234 19 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 19 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 19 G C 0.132 174.939 174.900 -0.156 0.000 0.987 19 G CA 0.275 45.394 45.100 0.031 0.000 0.625 19 G HN 0.848 nan 8.290 nan 0.000 0.532 20 H N 0.474 119.553 119.070 0.016 0.000 2.676 20 H HA 0.179 4.735 4.556 0.001 0.000 0.238 20 H C 0.571 175.913 175.328 0.023 0.000 1.276 20 H CA 0.335 56.393 56.048 0.017 0.000 0.983 20 H CB 0.472 30.243 29.762 0.014 0.000 2.000 20 H HN 0.624 nan 8.280 nan 0.000 0.584 21 E N 0.440 120.690 120.200 0.083 0.000 2.411 21 E HA 0.202 4.552 4.350 0.001 0.000 0.204 21 E C 1.175 177.804 176.600 0.048 0.000 1.059 21 E CA -0.141 56.300 56.400 0.068 0.000 1.112 21 E CB 0.315 30.052 29.700 0.061 0.000 1.168 21 E HN 0.320 nan 8.360 nan 0.000 0.445 22 A N 2.493 125.340 122.820 0.045 0.000 1.883 22 A HA -0.093 4.227 4.320 0.001 0.000 0.217 22 A C -0.159 177.453 177.584 0.047 0.000 1.186 22 A CA 1.207 53.266 52.037 0.037 0.000 0.624 22 A CB -1.322 17.697 19.000 0.031 0.000 0.822 22 A HN 0.276 nan 8.150 nan 0.000 0.444 23 P HA -0.091 nan 4.420 nan 0.000 0.216 23 P C 1.524 178.866 177.300 0.070 0.000 1.150 23 P CA 1.253 64.388 63.100 0.060 0.000 0.837 23 P CB -0.108 31.625 31.700 0.055 0.000 0.786 24 V N -0.255 119.692 119.914 0.054 0.000 2.548 24 V HA -0.154 3.966 4.120 0.001 0.000 0.249 24 V C 2.663 178.817 176.094 0.099 0.000 1.055 24 V CA 1.499 63.833 62.300 0.057 0.000 1.065 24 V CB -0.985 30.842 31.823 0.006 0.000 0.681 24 V HN 0.049 nan 8.190 nan 0.000 0.462 25 R N 0.669 121.204 120.500 0.058 0.000 2.073 25 R HA -0.169 4.171 4.340 0.001 0.000 0.234 25 R C 2.329 178.656 176.300 0.045 0.000 1.134 25 R CA 1.723 57.843 56.100 0.035 0.000 0.952 25 R CB -0.501 29.809 30.300 0.016 0.000 0.850 25 R HN 0.451 nan 8.270 nan 0.000 0.433 26 A N 0.288 123.143 122.820 0.060 0.000 1.892 26 A HA -0.267 4.053 4.320 0.001 0.000 0.218 26 A C 2.073 179.694 177.584 0.062 0.000 1.188 26 A CA 1.663 53.731 52.037 0.051 0.000 0.631 26 A CB -1.084 17.951 19.000 0.058 0.000 0.822 26 A HN 0.680 nan 8.150 nan 0.000 0.447 27 Y N 0.060 120.351 120.300 -0.014 0.000 2.128 27 Y HA -0.167 4.383 4.550 0.001 0.000 0.284 27 Y C 1.975 177.860 175.900 -0.024 0.000 1.154 27 Y CA 2.045 60.136 58.100 -0.015 0.000 1.149 27 Y CB -0.245 38.206 38.460 -0.014 0.000 0.976 27 Y HN 0.215 nan 8.280 nan 0.000 0.505 28 L N -0.001 121.243 121.223 0.035 0.000 2.179 28 L HA -0.120 4.221 4.340 0.001 0.000 0.208 28 L C 2.729 179.526 176.870 -0.122 0.000 1.096 28 L CA 1.330 56.126 54.840 -0.073 0.000 0.779 28 L CB -0.411 41.653 42.059 0.008 0.000 0.922 28 L HN 0.207 nan 8.230 nan 0.000 0.443 29 R N 0.044 120.494 120.500 -0.082 0.000 2.096 29 R HA -0.203 4.137 4.340 0.001 0.000 0.235 29 R C 2.197 178.435 176.300 -0.102 0.000 1.127 29 R CA 1.421 57.475 56.100 -0.077 0.000 0.968 29 R CB -0.149 30.126 30.300 -0.042 0.000 0.861 29 R HN 0.215 nan 8.270 nan 0.000 0.440 30 E N 0.735 120.856 120.200 -0.130 0.000 2.152 30 E HA -0.145 4.206 4.350 0.001 0.000 0.192 30 E C 1.306 177.798 176.600 -0.179 0.000 0.983 30 E CA 1.137 57.451 56.400 -0.144 0.000 0.818 30 E CB 0.230 29.846 29.700 -0.139 0.000 0.758 30 E HN 0.401 nan 8.360 nan 0.000 0.467 31 K N -0.246 120.006 120.400 -0.246 0.000 2.211 31 K HA -0.012 4.309 4.320 0.001 0.000 0.201 31 K C 2.132 178.703 176.600 -0.048 0.000 1.052 31 K CA 0.021 56.198 56.287 -0.184 0.000 0.973 31 K CB 0.136 32.443 32.500 -0.322 0.000 0.766 31 K HN 0.024 nan 8.250 nan 0.000 0.466 32 L N 1.498 122.672 121.223 -0.081 0.000 2.027 32 L HA -0.113 4.227 4.340 0.001 0.000 0.206 32 L C 2.258 179.085 176.870 -0.071 0.000 1.074 32 L CA 1.859 56.673 54.840 -0.043 0.000 0.745 32 L CB -1.117 40.898 42.059 -0.073 0.000 0.898 32 L HN 0.132 nan 8.230 nan 0.000 0.433 33 T N 0.334 114.824 114.554 -0.107 0.000 2.620 33 T HA -0.178 4.173 4.350 0.001 0.000 0.267 33 T C -0.357 174.234 174.700 -0.182 0.000 1.044 33 T CA 2.179 64.206 62.100 -0.122 0.000 1.161 33 T CB -1.209 67.596 68.868 -0.105 0.000 0.862 33 T HN 0.274 nan 8.240 nan 0.000 0.438 34 P HA -0.042 nan 4.420 nan 0.000 0.222 34 P C 0.745 177.740 177.300 -0.509 0.000 1.147 34 P CA 1.015 63.837 63.100 -0.464 0.000 0.790 34 P CB -0.009 31.279 31.700 -0.687 0.000 0.780 35 H N -2.114 116.917 119.070 -0.066 0.000 2.505 35 H HA 0.404 4.960 4.556 0.001 0.000 0.286 35 H C 0.059 175.340 175.328 -0.077 0.000 1.072 35 H CA -0.041 55.969 56.048 -0.063 0.000 1.141 35 H CB 0.557 30.282 29.762 -0.061 0.000 1.550 35 H HN -0.025 nan 8.280 nan 0.000 0.547 36 V N 0.717 120.610 119.914 -0.036 0.000 3.087 36 V HA 0.033 4.153 4.120 0.001 0.000 0.306 36 V C 0.295 176.323 176.094 -0.110 0.000 1.187 36 V CA -0.682 61.567 62.300 -0.085 0.000 0.999 36 V CB 3.216 34.979 31.823 -0.099 0.000 1.049 36 V HN 0.091 nan 8.190 nan 0.000 0.431 37 D N 1.427 121.728 120.400 -0.164 0.000 2.194 37 D HA 0.051 4.691 4.640 0.001 0.000 0.204 37 D C 0.521 176.756 176.300 -0.108 0.000 0.964 37 D CA 1.122 55.044 54.000 -0.130 0.000 0.846 37 D CB 0.768 41.463 40.800 -0.175 0.000 0.962 37 D HN 0.636 nan 8.370 nan 0.000 0.490 38 E N -0.364 119.735 120.200 -0.168 0.000 2.354 38 E HA 0.298 4.648 4.350 0.001 0.000 0.283 38 E C -1.796 174.732 176.600 -0.119 0.000 0.938 38 E CA -0.392 55.942 56.400 -0.111 0.000 0.777 38 E CB 2.484 32.127 29.700 -0.095 0.000 1.222 38 E HN -0.322 nan 8.360 nan 0.000 0.423 39 V N 4.831 124.710 119.914 -0.058 0.000 2.304 39 V HA 0.280 4.401 4.120 0.001 0.000 0.278 39 V C 0.359 176.469 176.094 0.026 0.000 1.018 39 V CA -0.607 61.673 62.300 -0.034 0.000 0.814 39 V CB 0.755 32.557 31.823 -0.034 0.000 1.021 39 V HN 0.510 nan 8.190 nan 0.000 0.440 40 V N 2.198 122.150 119.914 0.063 0.000 3.336 40 V HA 0.877 4.997 4.120 0.001 0.000 0.314 40 V C 0.054 176.313 176.094 0.275 0.000 1.088 40 V CA -0.392 62.016 62.300 0.180 0.000 1.033 40 V CB 1.861 33.855 31.823 0.285 0.000 1.181 40 V HN 0.693 nan 8.190 nan 0.000 0.449 41 T N 0.860 115.628 114.554 0.357 0.000 3.041 41 T HA 0.422 4.773 4.350 0.001 0.000 0.321 41 T C -1.154 173.750 174.700 0.340 0.000 1.184 41 T CA -0.326 61.982 62.100 0.346 0.000 1.050 41 T CB 1.321 70.295 68.868 0.177 0.000 1.159 41 T HN 1.284 nan 8.240 nan 0.000 0.469 42 D N 1.979 122.587 120.400 0.347 0.000 2.447 42 D HA 0.356 4.996 4.640 0.001 0.000 0.265 42 D C 1.598 177.941 176.300 0.071 0.000 1.250 42 D CA 0.140 54.218 54.000 0.129 0.000 1.046 42 D CB 0.061 40.897 40.800 0.060 0.000 1.095 42 D HN 0.601 nan 8.370 nan 0.000 0.555 43 G N -1.156 107.648 108.800 0.006 0.000 2.534 43 G HA2 -0.082 3.878 3.960 0.001 0.000 0.217 43 G HA3 -0.082 3.878 3.960 0.001 0.000 0.217 43 G C 1.105 176.011 174.900 0.010 0.000 1.128 43 G CA 0.231 45.331 45.100 -0.000 0.000 0.784 43 G HN 0.322 nan 8.290 nan 0.000 0.542 44 L N -0.628 120.610 121.223 0.026 0.000 2.664 44 L HA 0.423 4.763 4.340 0.001 0.000 0.233 44 L C 1.870 178.761 176.870 0.035 0.000 1.113 44 L CA 0.856 55.709 54.840 0.022 0.000 0.896 44 L CB 0.601 42.673 42.059 0.022 0.000 1.163 44 L HN 0.332 nan 8.230 nan 0.000 0.497 45 G N -1.689 107.150 108.800 0.065 0.000 2.227 45 G HA2 -0.154 3.807 3.960 0.001 0.000 0.168 45 G HA3 -0.154 3.807 3.960 0.001 0.000 0.168 45 G C 0.746 175.696 174.900 0.083 0.000 1.006 45 G CA -0.353 44.784 45.100 0.061 0.000 0.684 45 G HN 0.562 nan 8.290 nan 0.000 0.489 46 G N 0.507 109.400 108.800 0.155 0.000 2.398 46 G HA2 0.567 4.527 3.960 0.001 0.000 0.246 46 G HA3 0.567 4.527 3.960 0.001 0.000 0.246 46 G C 0.079 175.037 174.900 0.097 0.000 1.289 46 G CA 0.258 45.448 45.100 0.150 0.000 0.869 46 G HN 0.924 nan 8.290 nan 0.000 0.543 47 I N 0.121 120.535 120.570 -0.259 0.000 2.412 47 I HA 0.668 4.838 4.170 0.001 0.000 0.296 47 I C -0.798 174.929 176.117 -0.650 0.000 0.987 47 I CA -0.775 60.396 61.300 -0.215 0.000 1.180 47 I CB 1.677 39.588 38.000 -0.148 0.000 1.340 47 I HN 0.246 nan 8.210 nan 0.000 0.455 48 F N 2.461 122.414 119.950 0.005 0.000 2.574 48 F HA 0.688 5.216 4.527 0.001 0.000 0.313 48 F C 0.518 176.215 175.800 -0.172 0.000 1.130 48 F CA -0.801 57.141 58.000 -0.098 0.000 0.936 48 F CB 2.230 41.097 39.000 -0.221 0.000 1.219 48 F HN 0.623 nan 8.300 nan 0.000 0.445 49 G N 3.073 111.852 108.800 -0.034 0.000 2.356 49 G HA2 0.650 4.611 3.960 0.001 0.000 0.298 49 G HA3 0.650 4.611 3.960 0.001 0.000 0.298 49 G C -0.845 173.892 174.900 -0.273 0.000 1.145 49 G CA -0.536 44.484 45.100 -0.133 0.000 0.850 49 G HN 0.585 nan 8.290 nan 0.000 0.487 50 I N 1.428 121.753 120.570 -0.409 0.000 2.339 50 I HA 0.309 4.479 4.170 0.001 0.000 0.290 50 I C 0.247 176.015 176.117 -0.581 0.000 0.994 50 I CA -0.529 60.364 61.300 -0.679 0.000 1.191 50 I CB 1.959 39.452 38.000 -0.844 0.000 1.343 50 I HN 0.224 nan 8.210 nan 0.000 0.458 51 K N 6.171 126.285 120.400 -0.476 0.000 2.414 51 K HA 0.292 4.613 4.320 0.001 0.000 0.251 51 K C -0.552 175.889 176.600 -0.263 0.000 1.037 51 K CA -0.710 55.383 56.287 -0.323 0.000 0.980 51 K CB 0.383 32.782 32.500 -0.168 0.000 1.280 51 K HN 0.525 nan 8.250 nan 0.000 0.451 52 H N 0.675 119.687 119.070 -0.097 0.000 2.897 52 H HA -0.025 4.531 4.556 0.001 0.000 0.347 52 H C 0.108 175.416 175.328 -0.033 0.000 1.068 52 H CA 0.384 56.396 56.048 -0.060 0.000 1.426 52 H CB 1.374 31.107 29.762 -0.048 0.000 1.410 52 H HN 0.378 nan 8.280 nan 0.000 0.597 53 S N 1.325 117.096 115.700 0.117 0.000 2.475 53 S HA 0.122 4.592 4.470 0.001 0.000 0.298 53 S C 1.064 175.694 174.600 0.049 0.000 1.119 53 S CA -0.752 57.485 58.200 0.061 0.000 1.085 53 S CB 0.928 64.156 63.200 0.047 0.000 1.028 53 S HN 0.641 nan 8.310 nan 0.000 0.489 54 E N 2.286 122.506 120.200 0.032 0.000 2.274 54 E HA 0.074 4.424 4.350 0.001 0.000 0.194 54 E C 0.866 177.475 176.600 0.014 0.000 0.996 54 E CA 0.422 56.833 56.400 0.019 0.000 0.840 54 E CB 0.030 29.739 29.700 0.014 0.000 0.772 54 E HN 0.730 nan 8.360 nan 0.000 0.491 55 A N 0.568 123.398 122.820 0.017 0.000 2.466 55 A HA 0.072 4.392 4.320 0.001 0.000 0.238 55 A C 1.439 179.031 177.584 0.013 0.000 1.074 55 A CA -0.228 51.817 52.037 0.013 0.000 0.774 55 A CB 0.523 19.531 19.000 0.013 0.000 1.015 55 A HN 0.010 nan 8.150 nan 0.000 0.498 56 V N 0.991 120.911 119.914 0.008 0.000 2.232 56 V HA -0.084 4.036 4.120 0.001 0.000 0.239 56 V C 1.561 177.661 176.094 0.009 0.000 1.040 56 V CA 2.059 64.363 62.300 0.007 0.000 0.996 56 V CB -0.822 31.003 31.823 0.004 0.000 0.638 56 V HN 0.887 nan 8.190 nan 0.000 0.453 57 D N 0.724 121.129 120.400 0.007 0.000 2.690 57 D HA 0.330 4.971 4.640 0.001 0.000 0.236 57 D C 0.453 176.760 176.300 0.011 0.000 1.218 57 D CA 0.030 54.035 54.000 0.008 0.000 0.829 57 D CB -0.479 40.323 40.800 0.003 0.000 1.009 57 D HN 0.475 nan 8.370 nan 0.000 0.482 58 A N 2.020 124.851 122.820 0.019 0.000 2.545 58 A HA 0.276 4.596 4.320 0.001 0.000 0.253 58 A C -2.050 175.552 177.584 0.031 0.000 1.074 58 A CA -0.782 51.270 52.037 0.024 0.000 0.760 58 A CB -0.094 18.927 19.000 0.035 0.000 1.005 58 A HN 0.250 nan 8.150 nan 0.000 0.506 59 P HA 0.207 nan 4.420 nan 0.000 0.279 59 P C -0.591 176.735 177.300 0.044 0.000 1.239 59 P CA -0.329 62.782 63.100 0.018 0.000 0.789 59 P CB 0.665 32.360 31.700 -0.010 0.000 0.933 60 R N 1.533 122.064 120.500 0.052 0.000 2.370 60 R HA 0.321 4.661 4.340 0.001 0.000 0.309 60 R C -0.385 175.948 176.300 0.055 0.000 1.059 60 R CA -0.386 55.763 56.100 0.082 0.000 0.981 60 R CB 0.285 30.592 30.300 0.012 0.000 0.972 60 R HN 0.314 nan 8.270 nan 0.000 0.437 61 V N 5.525 125.500 119.914 0.101 0.000 2.417 61 V HA 0.248 4.368 4.120 0.001 0.000 0.291 61 V C -0.546 175.625 176.094 0.129 0.000 1.024 61 V CA -0.881 61.467 62.300 0.079 0.000 0.861 61 V CB 1.621 33.471 31.823 0.046 0.000 0.985 61 V HN 0.470 nan 8.190 nan 0.000 0.436 62 L N 6.827 128.133 121.223 0.138 0.000 2.296 62 L HA 0.710 5.050 4.340 0.001 0.000 0.286 62 L C -0.546 176.445 176.870 0.201 0.000 1.023 62 L CA 0.043 55.012 54.840 0.215 0.000 0.812 62 L CB 1.723 43.927 42.059 0.241 0.000 1.223 62 L HN 0.429 nan 8.230 nan 0.000 0.421 63 V N 5.349 125.364 119.914 0.168 0.000 2.376 63 V HA 0.852 4.972 4.120 0.001 0.000 0.287 63 V C -0.078 176.123 176.094 0.178 0.000 1.015 63 V CA -0.272 62.047 62.300 0.031 0.000 0.834 63 V CB 1.049 32.856 31.823 -0.026 0.000 1.001 63 V HN 0.973 nan 8.190 nan 0.000 0.428 64 A N 3.882 126.801 122.820 0.165 0.000 2.374 64 A HA 0.879 5.200 4.320 0.001 0.000 0.305 64 A C 0.143 177.807 177.584 0.134 0.000 1.053 64 A CA -0.186 52.050 52.037 0.331 0.000 0.726 64 A CB 1.811 21.232 19.000 0.701 0.000 1.229 64 A HN 0.883 nan 8.150 nan 0.000 0.431 65 S N 1.462 117.189 115.700 0.046 0.000 2.521 65 S HA 0.775 5.245 4.470 0.001 0.000 0.278 65 S C -0.015 174.644 174.600 0.098 0.000 1.140 65 S CA -0.169 58.018 58.200 -0.022 0.000 1.028 65 S CB 0.427 63.515 63.200 -0.187 0.000 1.203 65 S HN 1.284 nan 8.310 nan 0.000 0.491 66 H N -1.653 117.399 119.070 -0.030 0.000 2.974 66 H HA 0.438 4.995 4.556 0.001 0.000 0.366 66 H C -0.283 175.025 175.328 -0.034 0.000 1.155 66 H CA -0.889 55.154 56.048 -0.008 0.000 1.186 66 H CB 1.150 30.928 29.762 0.026 0.000 1.799 66 H HN 0.565 nan 8.280 nan 0.000 0.541 67 M N 0.752 120.408 119.600 0.093 0.000 2.394 67 M HA -0.023 4.458 4.480 0.001 0.000 0.266 67 M C 0.126 176.464 176.300 0.063 0.000 1.098 67 M CA 0.381 55.692 55.300 0.019 0.000 1.149 67 M CB 0.038 32.651 32.600 0.022 0.000 1.369 67 M HN 0.610 nan 8.290 nan 0.000 0.450 68 D N 2.369 122.875 120.400 0.177 0.000 2.357 68 D HA 0.092 4.732 4.640 0.001 0.000 0.242 68 D C -0.343 176.046 176.300 0.148 0.000 1.153 68 D CA -0.030 54.058 54.000 0.147 0.000 0.918 68 D CB 0.753 41.625 40.800 0.120 0.000 1.181 68 D HN 0.409 nan 8.370 nan 0.000 0.435 69 E N -0.856 119.387 120.200 0.072 0.000 2.336 69 E HA 0.470 4.820 4.350 0.001 0.000 0.267 69 E C -0.147 176.436 176.600 -0.029 0.000 0.906 69 E CA -1.299 55.117 56.400 0.027 0.000 0.781 69 E CB 1.734 31.449 29.700 0.025 0.000 1.261 69 E HN 0.371 nan 8.360 nan 0.000 0.436 70 V N -0.653 119.162 119.914 -0.165 0.000 2.740 70 V HA 0.667 4.788 4.120 0.001 0.000 0.303 70 V C 0.405 176.580 176.094 0.135 0.000 1.054 70 V CA 0.844 63.014 62.300 -0.217 0.000 1.106 70 V CB 0.279 31.612 31.823 -0.817 0.000 0.957 70 V HN 0.943 nan 8.190 nan 0.000 0.486 71 G N 2.747 111.676 108.800 0.214 0.000 2.604 71 G HA2 0.662 4.623 3.960 0.001 0.000 0.242 71 G HA3 0.662 4.623 3.960 0.001 0.000 0.242 71 G C -1.639 173.010 174.900 -0.419 0.000 1.208 71 G CA -0.777 44.415 45.100 0.153 0.000 0.912 71 G HN 0.687 nan 8.290 nan 0.000 0.502 72 F N -0.549 119.321 119.950 -0.134 0.000 2.650 72 F HA 0.829 5.356 4.527 0.001 0.000 0.320 72 F C 0.067 175.686 175.800 -0.302 0.000 1.091 72 F CA -0.777 57.030 58.000 -0.321 0.000 0.962 72 F CB 2.733 41.335 39.000 -0.665 0.000 1.363 72 F HN 0.478 nan 8.300 nan 0.000 0.482 73 M N 1.399 120.941 119.600 -0.096 0.000 2.446 73 M HA 0.568 5.049 4.480 0.001 0.000 0.294 73 M C -1.821 174.368 176.300 -0.186 0.000 1.158 73 M CA -0.803 54.404 55.300 -0.154 0.000 0.899 73 M CB 1.901 34.434 32.600 -0.112 0.000 1.687 73 M HN 0.293 nan 8.290 nan 0.000 0.455 74 V N 3.876 123.668 119.914 -0.203 0.000 2.446 74 V HA 0.077 4.197 4.120 0.001 0.000 0.276 74 V C 1.005 177.045 176.094 -0.090 0.000 1.030 74 V CA 0.770 62.964 62.300 -0.176 0.000 1.033 74 V CB 0.649 32.351 31.823 -0.203 0.000 0.993 74 V HN 1.051 nan 8.190 nan 0.000 0.477 75 S N 3.224 118.886 115.700 -0.064 0.000 2.486 75 S HA 0.152 4.622 4.470 0.001 0.000 0.220 75 S C 0.414 175.014 174.600 0.000 0.000 1.011 75 S CA 0.274 58.457 58.200 -0.029 0.000 0.921 75 S CB 0.081 63.264 63.200 -0.027 0.000 0.785 75 S HN 0.939 nan 8.310 nan 0.000 0.517 76 E N -0.292 119.924 120.200 0.027 0.000 2.396 76 E HA 0.470 4.821 4.350 0.001 0.000 0.280 76 E C -1.688 174.988 176.600 0.126 0.000 1.065 76 E CA -1.081 55.352 56.400 0.055 0.000 0.831 76 E CB 0.570 30.289 29.700 0.032 0.000 1.272 76 E HN 0.224 nan 8.360 nan 0.000 0.443 77 I N 2.065 122.705 120.570 0.116 0.000 2.328 77 I HA 0.321 4.492 4.170 0.001 0.000 0.287 77 I C 0.115 176.243 176.117 0.019 0.000 1.012 77 I CA -1.230 60.145 61.300 0.124 0.000 1.195 77 I CB 1.028 39.110 38.000 0.138 0.000 1.350 77 I HN 0.313 nan 8.210 nan 0.000 0.464 78 K N 7.017 127.396 120.400 -0.035 0.000 2.230 78 K HA 0.153 4.473 4.320 0.001 0.000 0.253 78 K C -1.562 175.011 176.600 -0.047 0.000 1.008 78 K CA -1.603 54.659 56.287 -0.041 0.000 0.910 78 K CB 0.459 32.924 32.500 -0.058 0.000 0.994 78 K HN 0.215 nan 8.250 nan 0.000 0.495 79 P HA -0.115 nan 4.420 nan 0.000 0.226 79 P C 0.321 177.603 177.300 -0.029 0.000 1.153 79 P CA 1.046 64.132 63.100 -0.023 0.000 0.777 79 P CB 0.150 31.842 31.700 -0.013 0.000 0.794 80 D N -1.632 118.741 120.400 -0.045 0.000 2.340 80 D HA 0.084 4.725 4.640 0.001 0.000 0.220 80 D C 1.440 177.701 176.300 -0.065 0.000 1.039 80 D CA 0.479 54.453 54.000 -0.044 0.000 0.866 80 D CB -0.857 39.916 40.800 -0.044 0.000 0.913 80 D HN 0.203 nan 8.370 nan 0.000 0.523 81 G N 0.102 108.839 108.800 -0.105 0.000 2.195 81 G HA2 -0.278 3.683 3.960 0.001 0.000 0.246 81 G HA3 -0.278 3.683 3.960 0.001 0.000 0.246 81 G C 0.547 175.164 174.900 -0.470 0.000 0.984 81 G CA 0.563 45.566 45.100 -0.162 0.000 0.633 81 G HN 0.796 nan 8.290 nan 0.000 0.525 82 T N -0.956 113.343 114.554 -0.425 0.000 2.816 82 T HA 0.704 5.054 4.350 0.001 0.000 0.282 82 T C -0.025 174.280 174.700 -0.659 0.000 0.993 82 T CA -0.437 61.311 62.100 -0.586 0.000 0.994 82 T CB 1.402 70.138 68.868 -0.219 0.000 1.025 82 T HN 0.497 nan 8.240 nan 0.000 0.529 83 F N -0.063 119.939 119.950 0.086 0.000 2.508 83 F HA 0.629 5.156 4.527 0.001 0.000 0.325 83 F C 0.641 176.444 175.800 0.006 0.000 1.090 83 F CA -1.385 56.633 58.000 0.029 0.000 0.945 83 F CB 1.426 40.431 39.000 0.009 0.000 1.156 83 F HN 0.234 nan 8.300 nan 0.000 0.463 84 R N 1.888 122.459 120.500 0.119 0.000 2.346 84 R HA 0.639 4.980 4.340 0.001 0.000 0.311 84 R C -0.462 175.771 176.300 -0.111 0.000 0.983 84 R CA -0.733 55.373 56.100 0.010 0.000 0.880 84 R CB 1.648 31.955 30.300 0.011 0.000 1.100 84 R HN 0.644 nan 8.270 nan 0.000 0.453 85 V N -0.263 119.468 119.914 -0.304 0.000 3.211 85 V HA 0.695 4.815 4.120 0.001 0.000 0.319 85 V C -0.017 175.982 176.094 -0.158 0.000 1.096 85 V CA -0.772 61.294 62.300 -0.390 0.000 1.029 85 V CB 1.992 33.267 31.823 -0.914 0.000 1.137 85 V HN 0.322 nan 8.190 nan 0.000 0.453 86 V N 1.552 121.421 119.914 -0.074 0.000 2.823 86 V HA 0.467 4.587 4.120 0.001 0.000 0.312 86 V C -0.070 176.081 176.094 0.096 0.000 1.072 86 V CA -0.514 61.797 62.300 0.019 0.000 0.937 86 V CB 1.934 33.755 31.823 -0.003 0.000 1.013 86 V HN 1.229 nan 8.190 nan 0.000 0.430 87 E N 5.352 125.618 120.200 0.110 0.000 2.366 87 E HA 0.392 4.742 4.350 0.001 0.000 0.266 87 E C -1.004 175.550 176.600 -0.077 0.000 1.051 87 E CA -0.318 56.053 56.400 -0.049 0.000 0.884 87 E CB 1.298 31.042 29.700 0.073 0.000 1.006 87 E HN 0.568 nan 8.360 nan 0.000 0.417 88 I N 2.981 123.452 120.570 -0.164 0.000 2.502 88 I HA 0.418 4.588 4.170 0.001 0.000 0.276 88 I C 0.097 176.181 176.117 -0.055 0.000 1.057 88 I CA -0.118 61.138 61.300 -0.073 0.000 1.163 88 I CB 0.899 38.856 38.000 -0.073 0.000 1.288 88 I HN 0.926 nan 8.210 nan 0.000 0.479 89 G N 3.570 112.344 108.800 -0.043 0.000 2.662 89 G HA2 -0.029 3.932 3.960 0.001 0.000 0.686 89 G HA3 -0.029 3.932 3.960 0.001 0.000 0.686 89 G C -0.155 174.712 174.900 -0.055 0.000 1.271 89 G CA -0.584 44.450 45.100 -0.110 0.000 0.816 89 G HN 0.845 nan 8.290 nan 0.000 0.608 90 G N -0.650 108.127 108.800 -0.038 0.000 2.360 90 G HA2 0.482 4.443 3.960 0.001 0.000 0.279 90 G HA3 0.482 4.443 3.960 0.001 0.000 0.279 90 G C -0.328 174.594 174.900 0.037 0.000 1.189 90 G CA -0.168 44.995 45.100 0.104 0.000 0.941 90 G HN 0.701 nan 8.290 nan 0.000 0.445 91 W N 1.618 122.979 121.300 0.102 0.000 2.529 91 W HA 0.331 4.991 4.660 0.000 0.000 0.321 91 W C 0.216 176.848 176.519 0.189 0.000 1.047 91 W CA -0.985 56.459 57.345 0.165 0.000 1.216 91 W CB 1.538 31.109 29.460 0.185 0.000 1.357 91 W HN 0.457 nan 8.180 nan 0.000 0.489 92 N N 4.209 123.154 118.700 0.410 0.000 2.420 92 N HA 0.152 4.892 4.740 0.001 0.000 0.262 92 N C -1.659 174.067 175.510 0.361 0.000 1.144 92 N CA -1.765 51.469 53.050 0.308 0.000 0.952 92 N CB 1.436 40.058 38.487 0.225 0.000 1.081 92 N HN 0.064 nan 8.380 nan 0.000 0.480 93 P HA -0.113 nan 4.420 nan 0.000 0.221 93 P C 1.497 178.919 177.300 0.203 0.000 1.145 93 P CA 0.960 64.208 63.100 0.247 0.000 0.795 93 P CB 0.183 31.989 31.700 0.177 0.000 0.775 94 M N -0.811 118.899 119.600 0.185 0.000 2.149 94 M HA -0.091 4.389 4.480 0.001 0.000 0.261 94 M C 1.900 178.299 176.300 0.164 0.000 1.064 94 M CA 1.648 57.035 55.300 0.144 0.000 1.102 94 M CB -1.597 31.075 32.600 0.120 0.000 1.369 94 M HN -0.020 nan 8.290 nan 0.000 0.408 95 V N -3.302 116.762 119.914 0.251 0.000 3.649 95 V HA 0.056 4.176 4.120 0.001 0.000 0.275 95 V C 1.979 178.254 176.094 0.301 0.000 1.281 95 V CA 0.282 62.751 62.300 0.281 0.000 1.143 95 V CB -0.791 31.262 31.823 0.383 0.000 0.892 95 V HN 0.133 nan 8.190 nan 0.000 0.441 96 V N 0.496 120.576 119.914 0.276 0.000 2.407 96 V HA -0.021 4.100 4.120 0.001 0.000 0.245 96 V C 1.605 177.723 176.094 0.039 0.000 1.041 96 V CA 1.453 63.875 62.300 0.202 0.000 1.040 96 V CB -0.509 31.422 31.823 0.180 0.000 0.671 96 V HN 0.565 nan 8.190 nan 0.000 0.455 97 S N 0.384 116.085 115.700 0.001 0.000 2.572 97 S HA 0.184 4.654 4.470 0.001 0.000 0.279 97 S C 0.765 175.300 174.600 -0.108 0.000 1.341 97 S CA 0.127 58.279 58.200 -0.080 0.000 1.043 97 S CB 0.687 63.858 63.200 -0.048 0.000 0.887 97 S HN 0.621 nan 8.310 nan 0.000 0.516 98 S N 1.818 117.422 115.700 -0.160 0.000 3.608 98 S HA -0.113 4.357 4.470 0.001 0.000 0.382 98 S C -0.421 174.044 174.600 -0.225 0.000 0.945 98 S CA 0.482 58.582 58.200 -0.166 0.000 1.256 98 S CB -1.027 62.101 63.200 -0.119 0.000 0.913 98 S HN 0.636 nan 8.310 nan 0.000 0.518 99 Q N 0.505 120.124 119.800 -0.301 0.000 2.397 99 Q HA 0.462 4.802 4.340 0.001 0.000 0.275 99 Q C 0.120 175.743 176.000 -0.628 0.000 1.090 99 Q CA -0.718 54.737 55.803 -0.580 0.000 0.809 99 Q CB 1.463 29.743 28.738 -0.763 0.000 1.362 99 Q HN 0.372 nan 8.270 nan 0.000 0.431 100 R N 1.250 121.371 120.500 -0.631 0.000 2.404 100 R HA 0.615 4.955 4.340 0.001 0.000 0.291 100 R C -0.599 175.383 176.300 -0.531 0.000 1.025 100 R CA 0.014 55.886 56.100 -0.379 0.000 0.991 100 R CB 0.604 30.808 30.300 -0.159 0.000 1.053 100 R HN 0.393 nan 8.270 nan 0.000 0.479 101 F N 0.272 120.318 119.950 0.159 0.000 2.675 101 F HA 0.456 4.983 4.527 0.000 0.000 0.324 101 F C -0.082 175.796 175.800 0.130 0.000 1.106 101 F CA -1.003 57.114 58.000 0.195 0.000 0.970 101 F CB 1.402 40.541 39.000 0.231 0.000 1.385 101 F HN 0.070 nan 8.300 nan 0.000 0.489 102 K N 1.561 122.163 120.400 0.338 0.000 2.413 102 K HA 0.513 4.833 4.320 0.001 0.000 0.257 102 K C -1.448 175.251 176.600 0.165 0.000 0.946 102 K CA -0.616 55.793 56.287 0.204 0.000 0.823 102 K CB 2.452 35.042 32.500 0.150 0.000 1.109 102 K HN 0.508 nan 8.250 nan 0.000 0.427 103 L N 4.504 125.792 121.223 0.109 0.000 2.281 103 L HA 0.291 4.631 4.340 0.001 0.000 0.285 103 L C -1.268 175.620 176.870 0.031 0.000 1.074 103 L CA -0.876 53.972 54.840 0.014 0.000 0.817 103 L CB 0.398 42.410 42.059 -0.079 0.000 1.168 103 L HN 0.426 nan 8.230 nan 0.000 0.434 104 L N 5.332 126.557 121.223 0.003 0.000 2.265 104 L HA 0.412 4.753 4.340 0.001 0.000 0.289 104 L C 0.479 177.353 176.870 0.007 0.000 1.033 104 L CA 0.154 55.011 54.840 0.028 0.000 0.814 104 L CB 1.226 43.304 42.059 0.031 0.000 1.203 104 L HN 0.599 nan 8.230 nan 0.000 0.423 105 T N 2.741 117.318 114.554 0.037 0.000 2.860 105 T HA 0.112 4.462 4.350 0.001 0.000 0.299 105 T C 1.500 176.201 174.700 0.001 0.000 1.045 105 T CA -0.282 61.826 62.100 0.013 0.000 1.071 105 T CB 0.942 69.825 68.868 0.025 0.000 0.985 105 T HN 0.545 nan 8.240 nan 0.000 0.537 106 R N 1.119 121.613 120.500 -0.009 0.000 2.096 106 R HA -0.154 4.186 4.340 0.001 0.000 0.240 106 R C 1.390 177.671 176.300 -0.033 0.000 1.139 106 R CA 2.198 58.296 56.100 -0.003 0.000 0.952 106 R CB -0.300 29.997 30.300 -0.006 0.000 0.854 106 R HN 0.800 nan 8.270 nan 0.000 0.436 107 D N -1.573 118.773 120.400 -0.091 0.000 2.346 107 D HA 0.090 4.731 4.640 0.001 0.000 0.248 107 D C 0.879 177.072 176.300 -0.178 0.000 1.173 107 D CA 0.699 54.608 54.000 -0.152 0.000 0.878 107 D CB 0.307 40.969 40.800 -0.229 0.000 0.919 107 D HN 0.441 nan 8.370 nan 0.000 0.513 108 G N -0.392 108.366 108.800 -0.071 0.000 2.205 108 G HA2 -0.325 3.635 3.960 0.001 0.000 0.261 108 G HA3 -0.325 3.635 3.960 0.001 0.000 0.261 108 G C 0.109 175.076 174.900 0.112 0.000 0.980 108 G CA 0.171 45.280 45.100 0.015 0.000 0.632 108 G HN 0.649 nan 8.290 nan 0.000 0.533 109 H N 1.199 120.311 119.070 0.070 0.000 2.897 109 H HA 0.391 4.947 4.556 0.001 0.000 0.347 109 H C 0.104 175.486 175.328 0.091 0.000 1.068 109 H CA 0.315 56.420 56.048 0.094 0.000 1.426 109 H CB 0.527 30.368 29.762 0.132 0.000 1.410 109 H HN 0.430 nan 8.280 nan 0.000 0.597 110 E N 3.312 123.645 120.200 0.220 0.000 2.102 110 E HA 0.198 4.549 4.350 0.001 0.000 0.263 110 E C -0.680 176.006 176.600 0.144 0.000 0.894 110 E CA -0.614 55.877 56.400 0.151 0.000 0.746 110 E CB 1.091 30.861 29.700 0.117 0.000 1.129 110 E HN 0.393 nan 8.360 nan 0.000 0.416 111 I N 0.166 120.826 120.570 0.150 0.000 2.377 111 I HA 0.488 4.658 4.170 0.001 0.000 0.293 111 I C -2.764 173.426 176.117 0.121 0.000 0.987 111 I CA -2.807 58.580 61.300 0.145 0.000 1.185 111 I CB 1.091 39.225 38.000 0.222 0.000 1.341 111 I HN 0.107 nan 8.210 nan 0.000 0.455 112 P HA 0.252 nan 4.420 nan 0.000 0.271 112 P C -1.030 176.332 177.300 0.104 0.000 1.220 112 P CA -0.065 63.082 63.100 0.078 0.000 0.768 112 P CB 0.958 32.669 31.700 0.019 0.000 0.848 113 V N 4.962 124.984 119.914 0.180 0.000 2.760 113 V HA 0.490 4.611 4.120 0.001 0.000 0.309 113 V C 0.156 176.418 176.094 0.281 0.000 1.077 113 V CA -0.651 61.798 62.300 0.249 0.000 0.910 113 V CB 1.927 33.937 31.823 0.311 0.000 1.008 113 V HN 0.394 nan 8.190 nan 0.000 0.424 114 I N 1.494 122.161 120.570 0.161 0.000 2.693 114 I HA 0.864 5.034 4.170 0.001 0.000 0.303 114 I C 0.209 176.232 176.117 -0.156 0.000 1.025 114 I CA -0.544 60.789 61.300 0.054 0.000 1.086 114 I CB 2.401 40.368 38.000 -0.055 0.000 1.268 114 I HN 0.596 nan 8.210 nan 0.000 0.440 115 S N 2.611 118.102 115.700 -0.348 0.000 2.562 115 S HA 0.744 5.214 4.470 0.001 0.000 0.275 115 S C 0.216 174.591 174.600 -0.374 0.000 1.281 115 S CA -0.426 57.308 58.200 -0.777 0.000 1.045 115 S CB 1.247 63.859 63.200 -0.980 0.000 0.962 115 S HN 1.057 nan 8.310 nan 0.000 0.503 133 A N 1.922 124.776 122.820 0.058 0.000 2.366 133 A HA 0.442 4.763 4.320 0.001 0.000 0.272 133 A C 1.513 179.141 177.584 0.074 0.000 1.135 133 A CA -0.569 51.509 52.037 0.067 0.000 0.804 133 A CB 0.309 19.341 19.000 0.053 0.000 1.064 133 A HN 0.534 nan 8.150 nan 0.000 0.499 134 I N 2.305 122.935 120.570 0.100 0.000 2.194 134 I HA -0.345 3.825 4.170 0.001 0.000 0.246 134 I C 2.645 178.797 176.117 0.060 0.000 1.093 134 I CA 2.016 63.380 61.300 0.107 0.000 1.355 134 I CB -0.032 38.080 38.000 0.186 0.000 1.046 134 I HN 0.747 nan 8.210 nan 0.000 0.413 135 A N -0.606 122.245 122.820 0.051 0.000 2.172 135 A HA -0.157 4.163 4.320 0.001 0.000 0.216 135 A C 1.619 179.220 177.584 0.028 0.000 1.154 135 A CA 1.454 53.506 52.037 0.025 0.000 0.701 135 A CB -0.353 18.664 19.000 0.027 0.000 0.789 135 A HN 0.359 nan 8.150 nan 0.000 0.465 136 D N -0.626 119.798 120.400 0.040 0.000 2.360 136 D HA 0.179 4.819 4.640 0.001 0.000 0.210 136 D C 0.204 176.531 176.300 0.046 0.000 1.047 136 D CA 0.124 54.146 54.000 0.036 0.000 0.854 136 D CB 0.191 41.010 40.800 0.031 0.000 0.936 136 D HN 0.420 nan 8.370 nan 0.000 0.514 137 I N 1.676 122.289 120.570 0.071 0.000 2.396 137 I HA 0.008 4.179 4.170 0.001 0.000 0.289 137 I C 0.361 176.573 176.117 0.157 0.000 1.056 137 I CA -0.460 60.889 61.300 0.082 0.000 1.365 137 I CB 1.460 39.511 38.000 0.084 0.000 1.407 137 I HN -0.360 nan 8.210 nan 0.000 0.509 138 V N 7.617 127.563 119.914 0.055 0.000 2.585 138 V HA -0.008 4.112 4.120 0.001 0.000 0.296 138 V C -0.151 175.971 176.094 0.047 0.000 1.035 138 V CA 0.486 62.824 62.300 0.063 0.000 1.084 138 V CB 0.021 31.835 31.823 -0.015 0.000 0.953 138 V HN 0.322 nan 8.190 nan 0.000 0.483 139 F N 3.094 123.032 119.950 -0.020 0.000 2.467 139 F HA 0.496 5.024 4.527 0.001 0.000 0.336 139 F C 0.075 175.958 175.800 0.138 0.000 1.123 139 F CA -0.838 57.196 58.000 0.056 0.000 0.964 139 F CB 1.684 40.715 39.000 0.052 0.000 1.136 139 F HN 0.403 nan 8.300 nan 0.000 0.447 140 D N 1.720 122.241 120.400 0.203 0.000 2.502 140 D HA 0.426 5.067 4.640 0.001 0.000 0.249 140 D C 0.458 176.854 176.300 0.161 0.000 1.092 140 D CA -0.241 53.813 54.000 0.091 0.000 0.839 140 D CB 2.076 42.858 40.800 -0.030 0.000 1.264 140 D HN 0.703 nan 8.370 nan 0.000 0.511 141 G N 1.182 110.087 108.800 0.175 0.000 3.324 141 G HA2 0.391 4.351 3.960 0.001 0.000 0.251 141 G HA3 0.391 4.351 3.960 0.001 0.000 0.251 141 G C 0.910 175.412 174.900 -0.663 0.000 1.072 141 G CA 0.071 45.165 45.100 -0.011 0.000 0.787 141 G HN 0.846 nan 8.290 nan 0.000 0.537 142 G N -0.080 108.470 108.800 -0.417 0.000 2.246 142 G HA2 -0.275 3.686 3.960 0.001 0.000 0.273 142 G HA3 -0.275 3.686 3.960 0.001 0.000 0.273 142 G C -0.015 174.577 174.900 -0.513 0.000 1.055 142 G CA -0.108 44.740 45.100 -0.421 0.000 0.851 142 G HN 0.355 nan 8.290 nan 0.000 0.500 143 F N -0.814 119.078 119.950 -0.096 0.000 2.432 143 F HA 0.647 5.174 4.527 0.001 0.000 0.329 143 F C 1.521 177.283 175.800 -0.065 0.000 1.076 143 F CA -0.412 57.540 58.000 -0.080 0.000 1.018 143 F CB 1.405 40.364 39.000 -0.069 0.000 1.201 143 F HN 0.076 nan 8.300 nan 0.000 0.489 144 A N 0.795 123.720 122.820 0.175 0.000 1.898 144 A HA 0.015 4.335 4.320 0.001 0.000 0.216 144 A C 0.096 177.716 177.584 0.061 0.000 1.181 144 A CA 1.923 54.011 52.037 0.086 0.000 0.620 144 A CB -0.682 18.370 19.000 0.085 0.000 0.819 144 A HN 0.853 nan 8.150 nan 0.000 0.442 145 D N -4.255 116.191 120.400 0.076 0.000 2.838 145 D HA 0.254 4.895 4.640 0.001 0.000 0.334 145 D C 0.354 176.659 176.300 0.008 0.000 1.315 145 D CA -0.275 53.742 54.000 0.028 0.000 0.917 145 D CB 0.438 41.252 40.800 0.024 0.000 1.435 145 D HN -0.086 nan 8.370 nan 0.000 0.517 146 K N -0.306 120.087 120.400 -0.012 0.000 2.032 146 K HA -0.111 4.209 4.320 0.001 0.000 0.209 146 K C 1.951 178.543 176.600 -0.013 0.000 1.048 146 K CA 1.914 58.189 56.287 -0.021 0.000 0.927 146 K CB -0.601 31.893 32.500 -0.010 0.000 0.712 146 K HN 0.430 nan 8.250 nan 0.000 0.441 147 A N 1.172 123.995 122.820 0.005 0.000 1.908 147 A HA -0.250 4.070 4.320 0.001 0.000 0.218 147 A C 2.102 179.699 177.584 0.022 0.000 1.181 147 A CA 1.940 53.985 52.037 0.013 0.000 0.627 147 A CB -0.693 18.320 19.000 0.021 0.000 0.818 147 A HN 0.577 nan 8.150 nan 0.000 0.445 148 E N -0.358 119.871 120.200 0.049 0.000 2.110 148 E HA -0.149 4.201 4.350 0.001 0.000 0.193 148 E C 2.207 178.807 176.600 -0.001 0.000 0.988 148 E CA 0.994 57.469 56.400 0.124 0.000 0.804 148 E CB -0.206 29.634 29.700 0.233 0.000 0.745 148 E HN 0.565 nan 8.360 nan 0.000 0.458 149 A N 1.089 123.728 122.820 -0.302 0.000 1.898 149 A HA -0.194 4.127 4.320 0.001 0.000 0.216 149 A C 1.896 179.358 177.584 -0.204 0.000 1.181 149 A CA 1.464 53.078 52.037 -0.705 0.000 0.620 149 A CB -0.425 18.298 19.000 -0.462 0.000 0.819 149 A HN 0.258 nan 8.150 nan 0.000 0.442 150 E N 0.239 120.400 120.200 -0.064 0.000 2.110 150 E HA -0.148 4.202 4.350 0.001 0.000 0.193 150 E C 2.195 178.802 176.600 0.013 0.000 0.988 150 E CA 1.346 57.742 56.400 -0.005 0.000 0.804 150 E CB -0.175 29.526 29.700 0.002 0.000 0.745 150 E HN 0.776 nan 8.360 nan 0.000 0.458 151 S N -0.064 115.649 115.700 0.020 0.000 2.507 151 S HA -0.079 4.392 4.470 0.001 0.000 0.235 151 S C 1.236 175.786 174.600 -0.084 0.000 0.988 151 S CA 0.475 58.663 58.200 -0.019 0.000 0.944 151 S CB -0.208 62.978 63.200 -0.024 0.000 0.762 151 S HN 0.132 nan 8.310 nan 0.000 0.526 152 F N 1.814 121.741 119.950 -0.037 0.000 2.660 152 F HA 0.436 4.963 4.527 0.001 0.000 0.302 152 F C 1.840 177.701 175.800 0.101 0.000 1.103 152 F CA -0.033 58.001 58.000 0.058 0.000 1.340 152 F CB 0.164 39.193 39.000 0.049 0.000 1.048 152 F HN 0.380 nan 8.300 nan 0.000 0.551 153 G N 0.863 109.741 108.800 0.130 0.000 2.157 153 G HA2 -0.298 3.662 3.960 0.001 0.000 0.248 153 G HA3 -0.298 3.662 3.960 0.001 0.000 0.248 153 G C 0.302 175.227 174.900 0.041 0.000 0.979 153 G CA -0.194 44.943 45.100 0.062 0.000 0.650 153 G HN 0.288 nan 8.290 nan 0.000 0.529 154 I N 1.277 121.873 120.570 0.043 0.000 2.441 154 I HA 0.486 4.656 4.170 0.001 0.000 0.287 154 I C 0.706 176.820 176.117 -0.006 0.000 1.049 154 I CA -0.290 61.005 61.300 -0.007 0.000 1.381 154 I CB 0.680 38.659 38.000 -0.034 0.000 1.409 154 I HN -0.023 nan 8.210 nan 0.000 0.523 155 R N 5.631 126.114 120.500 -0.028 0.000 2.808 155 R HA 0.498 4.838 4.340 0.001 0.000 0.272 155 R C -2.731 173.550 176.300 -0.031 0.000 0.995 155 R CA -2.387 53.705 56.100 -0.013 0.000 0.917 155 R CB 1.319 31.613 30.300 -0.010 0.000 1.217 155 R HN 0.178 nan 8.270 nan 0.000 0.471 156 P HA 0.046 nan 4.420 nan 0.000 0.265 156 P C 0.700 177.981 177.300 -0.030 0.000 1.187 156 P CA 1.146 64.233 63.100 -0.021 0.000 0.766 156 P CB 0.431 32.130 31.700 -0.002 0.000 0.820 157 G N 1.511 110.281 108.800 -0.049 0.000 2.232 157 G HA2 -0.185 3.775 3.960 0.001 0.000 0.226 157 G HA3 -0.185 3.775 3.960 0.001 0.000 0.226 157 G C -0.006 174.846 174.900 -0.079 0.000 0.996 157 G CA -0.306 44.771 45.100 -0.038 0.000 0.626 157 G HN 0.505 nan 8.290 nan 0.000 0.509 158 D N 1.018 121.352 120.400 -0.109 0.000 2.423 158 D HA 0.458 5.098 4.640 0.001 0.000 0.238 158 D C 0.721 176.893 176.300 -0.214 0.000 1.142 158 D CA 1.194 55.105 54.000 -0.149 0.000 0.884 158 D CB 1.178 41.886 40.800 -0.154 0.000 1.199 158 D HN 0.205 nan 8.370 nan 0.000 0.438 159 T N 1.300 115.709 114.554 -0.241 0.000 2.799 159 T HA 0.544 4.895 4.350 0.001 0.000 0.286 159 T C -0.149 174.466 174.700 -0.141 0.000 0.973 159 T CA -0.713 61.230 62.100 -0.261 0.000 1.035 159 T CB 0.087 68.704 68.868 -0.419 0.000 0.932 159 T HN 0.210 nan 8.240 nan 0.000 0.469 160 I N 5.715 126.218 120.570 -0.111 0.000 2.390 160 I HA 0.381 4.551 4.170 0.001 0.000 0.283 160 I C -0.511 175.674 176.117 0.112 0.000 1.016 160 I CA -0.985 60.291 61.300 -0.040 0.000 1.151 160 I CB 1.740 39.619 38.000 -0.203 0.000 1.293 160 I HN 0.339 nan 8.210 nan 0.000 0.458 161 V N 7.781 127.830 119.914 0.224 0.000 2.472 161 V HA 0.365 4.485 4.120 0.001 0.000 0.290 161 V C -2.187 174.197 176.094 0.483 0.000 1.037 161 V CA -2.186 60.289 62.300 0.291 0.000 0.908 161 V CB 1.400 33.325 31.823 0.170 0.000 0.985 161 V HN 0.507 nan 8.190 nan 0.000 0.454 162 P HA 0.007 nan 4.420 nan 0.000 0.263 162 P C -0.805 176.567 177.300 0.119 0.000 1.175 162 P CA 0.286 63.489 63.100 0.171 0.000 0.761 162 P CB 0.321 31.888 31.700 -0.221 0.000 0.794 163 D N 1.830 122.303 120.400 0.121 0.000 2.427 163 D HA 0.404 5.045 4.640 0.001 0.000 0.226 163 D C -1.058 175.327 176.300 0.142 0.000 1.076 163 D CA -0.075 53.992 54.000 0.113 0.000 0.849 163 D CB 0.135 40.986 40.800 0.085 0.000 1.052 163 D HN 0.045 nan 8.370 nan 0.000 0.515 164 S N 2.065 117.836 115.700 0.119 0.000 2.562 164 S HA 0.486 4.957 4.470 0.001 0.000 0.274 164 S C -0.910 173.747 174.600 0.095 0.000 1.160 164 S CA -0.708 57.569 58.200 0.129 0.000 0.933 164 S CB 0.723 64.030 63.200 0.180 0.000 1.100 164 S HN 0.397 nan 8.310 nan 0.000 0.468 165 S N 3.364 119.114 115.700 0.083 0.000 2.646 165 S HA 0.830 5.301 4.470 0.001 0.000 0.276 165 S C 0.143 174.796 174.600 0.087 0.000 1.222 165 S CA -0.495 57.748 58.200 0.072 0.000 1.014 165 S CB 1.434 64.672 63.200 0.063 0.000 0.991 165 S HN 1.250 nan 8.310 nan 0.000 0.533 166 A N 2.358 125.225 122.820 0.078 0.000 2.309 166 A HA 0.662 4.983 4.320 0.001 0.000 0.290 166 A C 0.125 177.879 177.584 0.283 0.000 1.206 166 A CA -0.931 51.174 52.037 0.114 0.000 0.850 166 A CB -0.701 18.290 19.000 -0.015 0.000 1.118 166 A HN 1.123 nan 8.150 nan 0.000 0.523 167 I N -0.193 120.525 120.570 0.247 0.000 2.934 167 I HA 0.663 4.834 4.170 0.001 0.000 0.306 167 I C -1.045 175.041 176.117 -0.051 0.000 1.110 167 I CA -1.329 60.071 61.300 0.166 0.000 1.019 167 I CB 1.373 39.397 38.000 0.041 0.000 1.227 167 I HN 0.303 nan 8.210 nan 0.000 0.434 168 L N 2.982 123.985 121.223 -0.367 0.000 2.397 168 L HA 0.391 4.731 4.340 0.001 0.000 0.271 168 L C 0.905 177.633 176.870 -0.237 0.000 1.148 168 L CA 0.427 55.018 54.840 -0.414 0.000 0.825 168 L CB 1.117 42.834 42.059 -0.570 0.000 1.117 168 L HN 0.965 nan 8.230 nan 0.000 0.456 169 T N -0.080 114.348 114.554 -0.208 0.000 2.788 169 T HA 0.372 4.723 4.350 0.001 0.000 0.287 169 T C 1.395 176.014 174.700 -0.135 0.000 1.007 169 T CA -0.134 61.877 62.100 -0.148 0.000 1.005 169 T CB 0.562 69.351 68.868 -0.132 0.000 1.012 169 T HN 0.640 nan 8.240 nan 0.000 0.530 170 A N 2.051 124.811 122.820 -0.100 0.000 1.958 170 A HA -0.210 4.110 4.320 0.001 0.000 0.221 170 A C 2.080 179.612 177.584 -0.087 0.000 1.178 170 A CA 2.200 54.186 52.037 -0.086 0.000 0.642 170 A CB -1.287 17.675 19.000 -0.064 0.000 0.816 170 A HN 1.006 nan 8.150 nan 0.000 0.453 171 N N -1.313 117.335 118.700 -0.086 0.000 2.398 171 N HA 0.028 4.769 4.740 0.001 0.000 0.188 171 N C 0.175 175.629 175.510 -0.092 0.000 1.122 171 N CA 0.885 53.888 53.050 -0.078 0.000 0.866 171 N CB -0.364 38.084 38.487 -0.064 0.000 0.970 171 N HN 0.614 nan 8.380 nan 0.000 0.462 172 E N -1.579 118.546 120.200 -0.125 0.000 3.170 172 E HA -0.228 4.123 4.350 0.001 0.000 0.284 172 E C 0.116 176.640 176.600 -0.126 0.000 0.967 172 E CA 0.640 56.950 56.400 -0.151 0.000 0.919 172 E CB -0.584 29.034 29.700 -0.137 0.000 1.469 172 E HN 0.289 nan 8.360 nan 0.000 0.444 173 K N -0.166 120.168 120.400 -0.110 0.000 2.354 173 K HA 0.198 4.518 4.320 0.001 0.000 0.194 173 K C 0.534 177.065 176.600 -0.115 0.000 1.045 173 K CA 0.375 56.610 56.287 -0.087 0.000 1.026 173 K CB 0.364 32.828 32.500 -0.059 0.000 0.866 173 K HN 0.122 nan 8.250 nan 0.000 0.530 174 N N 0.182 118.784 118.700 -0.163 0.000 2.453 174 N HA 0.459 5.200 4.740 0.001 0.000 0.290 174 N C -0.665 174.644 175.510 -0.336 0.000 1.250 174 N CA -0.557 52.349 53.050 -0.240 0.000 0.815 174 N CB 2.115 40.481 38.487 -0.201 0.000 1.381 174 N HN -0.169 nan 8.380 nan 0.000 0.510 175 I N 0.970 121.194 120.570 -0.577 0.000 2.647 175 I HA 0.438 4.608 4.170 0.001 0.000 0.295 175 I C -0.641 175.082 176.117 -0.657 0.000 1.078 175 I CA -0.654 60.272 61.300 -0.623 0.000 1.048 175 I CB 2.374 39.929 38.000 -0.742 0.000 1.239 175 I HN 0.248 nan 8.210 nan 0.000 0.421 176 I N 4.807 125.201 120.570 -0.294 0.000 2.362 176 I HA 0.474 4.644 4.170 0.001 0.000 0.289 176 I C -0.041 176.079 176.117 0.004 0.000 0.994 176 I CA 0.117 61.345 61.300 -0.119 0.000 1.158 176 I CB 1.530 39.512 38.000 -0.030 0.000 1.315 176 I HN 0.691 nan 8.210 nan 0.000 0.451 177 S N 5.589 121.367 115.700 0.131 0.000 2.672 177 S HA 0.561 5.032 4.470 0.001 0.000 0.271 177 S C -1.096 173.651 174.600 0.245 0.000 1.171 177 S CA -1.052 57.268 58.200 0.199 0.000 0.817 177 S CB 1.924 65.266 63.200 0.237 0.000 1.150 177 S HN 0.587 nan 8.310 nan 0.000 0.478 178 K N -0.385 120.134 120.400 0.198 0.000 2.106 178 K HA 0.682 5.003 4.320 0.001 0.000 0.246 178 K C 0.636 177.344 176.600 0.180 0.000 0.987 178 K CA 0.031 56.419 56.287 0.169 0.000 0.904 178 K CB 1.058 33.613 32.500 0.092 0.000 1.071 178 K HN 2.115 nan 8.250 nan 0.000 0.453 179 A N 0.979 123.883 122.820 0.140 0.000 2.861 179 A HA -0.156 4.164 4.320 0.001 0.000 0.261 179 A C 0.976 178.640 177.584 0.135 0.000 1.351 179 A CA 1.144 53.241 52.037 0.100 0.000 0.904 179 A CB -2.682 16.354 19.000 0.059 0.000 1.076 179 A HN 1.062 nan 8.150 nan 0.000 0.729 180 W N 0.530 121.779 121.300 -0.085 0.000 2.325 180 W HA -0.134 4.526 4.660 0.000 0.000 0.299 180 W C 0.620 177.049 176.519 -0.149 0.000 1.215 180 W CA 1.494 58.683 57.345 -0.260 0.000 1.244 180 W CB 0.042 29.085 29.460 -0.695 0.000 1.140 180 W HN 0.679 nan 8.180 nan 0.000 0.523 181 D N 0.718 121.096 120.400 -0.037 0.000 2.365 181 D HA -0.015 4.625 4.640 0.001 0.000 0.237 181 D C -0.417 175.843 176.300 -0.068 0.000 1.190 181 D CA 0.363 54.317 54.000 -0.077 0.000 0.867 181 D CB -0.401 40.439 40.800 0.068 0.000 1.050 181 D HN 0.078 nan 8.370 nan 0.000 0.491 182 N N 3.705 122.252 118.700 -0.255 0.000 2.610 182 N HA 0.057 4.797 4.740 0.001 0.000 0.307 182 N C 0.563 175.818 175.510 -0.425 0.000 1.813 182 N CA -0.481 52.299 53.050 -0.450 0.000 0.901 182 N CB 0.126 38.043 38.487 -0.950 0.000 1.354 182 N HN 0.153 nan 8.380 nan 0.000 0.491 183 R N 0.038 120.357 120.500 -0.302 0.000 2.235 183 R HA -0.132 4.208 4.340 0.001 0.000 0.213 183 R C 1.506 177.559 176.300 -0.411 0.000 1.059 183 R CA 0.486 56.436 56.100 -0.250 0.000 0.997 183 R CB -0.980 29.278 30.300 -0.071 0.000 0.884 183 R HN 0.565 nan 8.270 nan 0.000 0.462 184 Y N 1.028 120.693 120.300 -1.058 0.000 2.040 184 Y HA -0.269 4.282 4.550 0.001 0.000 0.275 184 Y C 2.315 177.896 175.900 -0.531 0.000 1.171 184 Y CA 2.077 59.356 58.100 -1.369 0.000 1.123 184 Y CB -0.777 36.572 38.460 -1.850 0.000 0.963 184 Y HN 0.083 nan 8.280 nan 0.000 0.493 185 G N -0.134 108.165 108.800 -0.835 0.000 2.422 185 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 185 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 185 G C 1.605 176.251 174.900 -0.423 0.000 1.146 185 G CA 1.382 46.047 45.100 -0.725 0.000 0.769 185 G HN 0.425 nan 8.290 nan 0.000 0.547 186 V N 0.738 120.468 119.914 -0.307 0.000 2.261 186 V HA -0.105 4.015 4.120 0.001 0.000 0.246 186 V C 2.712 178.785 176.094 -0.036 0.000 1.047 186 V CA 1.433 63.647 62.300 -0.143 0.000 1.015 186 V CB -0.485 31.262 31.823 -0.127 0.000 0.642 186 V HN 0.334 nan 8.190 nan 0.000 0.446 187 L N -1.072 120.137 121.223 -0.024 0.000 2.046 187 L HA -0.226 4.114 4.340 0.001 0.000 0.208 187 L C 2.464 179.446 176.870 0.187 0.000 1.077 187 L CA 2.114 57.041 54.840 0.145 0.000 0.747 187 L CB -0.232 41.941 42.059 0.189 0.000 0.896 187 L HN 0.390 nan 8.230 nan 0.000 0.432 188 M N -0.938 118.667 119.600 0.009 0.000 2.080 188 M HA -0.230 4.251 4.480 0.001 0.000 0.260 188 M C 1.975 178.179 176.300 -0.159 0.000 1.068 188 M CA 1.850 57.015 55.300 -0.225 0.000 1.109 188 M CB -0.173 32.023 32.600 -0.674 0.000 1.342 188 M HN 0.017 nan 8.290 nan 0.000 0.405 189 V N -0.922 118.902 119.914 -0.151 0.000 2.427 189 V HA -0.216 3.904 4.120 0.001 0.000 0.248 189 V C 2.462 178.525 176.094 -0.052 0.000 1.051 189 V CA 1.954 64.190 62.300 -0.107 0.000 1.048 189 V CB -0.595 31.163 31.823 -0.108 0.000 0.666 189 V HN 0.692 nan 8.190 nan 0.000 0.456 190 S N -0.516 115.184 115.700 -0.001 0.000 2.368 190 S HA -0.214 4.256 4.470 0.001 0.000 0.225 190 S C 1.973 176.572 174.600 -0.001 0.000 1.030 190 S CA 1.589 59.797 58.200 0.013 0.000 0.999 190 S CB -0.227 63.029 63.200 0.093 0.000 0.844 190 S HN 0.629 nan 8.310 nan 0.000 0.459 191 E N 0.917 121.142 120.200 0.041 0.000 2.152 191 E HA -0.010 4.341 4.350 0.001 0.000 0.192 191 E C 2.112 178.691 176.600 -0.035 0.000 0.983 191 E CA 0.470 56.893 56.400 0.039 0.000 0.818 191 E CB -0.460 29.341 29.700 0.168 0.000 0.758 191 E HN 0.487 nan 8.360 nan 0.000 0.467 192 L N 0.523 121.710 121.223 -0.061 0.000 2.046 192 L HA -0.160 4.180 4.340 0.001 0.000 0.208 192 L C 2.308 179.124 176.870 -0.090 0.000 1.077 192 L CA 1.350 56.140 54.840 -0.083 0.000 0.747 192 L CB -0.364 41.637 42.059 -0.097 0.000 0.896 192 L HN 0.047 nan 8.230 nan 0.000 0.432 193 A N -0.557 122.207 122.820 -0.092 0.000 1.902 193 A HA -0.278 4.042 4.320 0.001 0.000 0.217 193 A C 2.166 179.613 177.584 -0.230 0.000 1.181 193 A CA 1.811 53.791 52.037 -0.095 0.000 0.623 193 A CB -0.554 18.426 19.000 -0.033 0.000 0.818 193 A HN 0.537 nan 8.150 nan 0.000 0.443 194 E N -0.302 119.676 120.200 -0.370 0.000 2.077 194 E HA -0.123 4.227 4.350 0.001 0.000 0.193 194 E C 2.087 178.501 176.600 -0.310 0.000 0.989 194 E CA 0.977 57.003 56.400 -0.623 0.000 0.800 194 E CB -0.214 29.238 29.700 -0.414 0.000 0.746 194 E HN 0.547 nan 8.360 nan 0.000 0.452 195 A N 0.124 122.844 122.820 -0.167 0.000 2.066 195 A HA -0.078 4.243 4.320 0.001 0.000 0.218 195 A C 1.799 179.338 177.584 -0.076 0.000 1.157 195 A CA 0.735 52.716 52.037 -0.093 0.000 0.670 195 A CB -0.041 18.926 19.000 -0.056 0.000 0.804 195 A HN 0.233 nan 8.150 nan 0.000 0.453 196 L N -1.259 119.913 121.223 -0.085 0.000 2.585 196 L HA 0.170 4.510 4.340 0.001 0.000 0.226 196 L C 2.340 179.188 176.870 -0.037 0.000 1.113 196 L CA 1.037 55.846 54.840 -0.053 0.000 0.876 196 L CB -0.522 41.507 42.059 -0.050 0.000 1.072 196 L HN 0.327 nan 8.230 nan 0.000 0.468 197 S N 0.010 115.680 115.700 -0.050 0.000 2.380 197 S HA -0.271 4.199 4.470 0.001 0.000 0.229 197 S C 2.053 176.670 174.600 0.028 0.000 1.050 197 S CA 2.032 60.248 58.200 0.026 0.000 1.100 197 S CB -0.448 62.795 63.200 0.073 0.000 0.984 197 S HN 0.579 nan 8.310 nan 0.000 0.434 198 G N 1.642 110.448 108.800 0.011 0.000 2.404 198 G HA2 -0.063 3.897 3.960 0.001 0.000 0.215 198 G HA3 -0.063 3.897 3.960 0.001 0.000 0.215 198 G C 0.463 175.366 174.900 0.004 0.000 1.174 198 G CA 0.228 45.334 45.100 0.010 0.000 0.780 198 G HN 0.472 nan 8.290 nan 0.000 0.537 199 Q N 0.822 120.620 119.800 -0.003 0.000 2.394 199 Q HA 0.098 4.438 4.340 0.001 0.000 0.303 199 Q C -0.059 175.940 176.000 -0.002 0.000 1.117 199 Q CA 0.829 56.630 55.803 -0.004 0.000 0.966 199 Q CB 0.393 29.125 28.738 -0.010 0.000 1.275 199 Q HN 0.662 nan 8.270 nan 0.000 0.429 200 K N 1.140 121.540 120.400 0.001 0.000 2.426 200 K HA 0.630 4.950 4.320 0.001 0.000 0.254 200 K C -0.773 175.829 176.600 0.005 0.000 0.936 200 K CA -0.594 55.695 56.287 0.004 0.000 0.801 200 K CB 1.143 33.648 32.500 0.007 0.000 1.139 200 K HN 0.301 nan 8.250 nan 0.000 0.424 201 L N 1.604 122.830 121.223 0.005 0.000 2.352 201 L HA 0.425 4.765 4.340 0.001 0.000 0.269 201 L C 1.368 178.245 176.870 0.012 0.000 1.034 201 L CA -0.737 54.107 54.840 0.006 0.000 0.806 201 L CB 1.606 43.666 42.059 0.001 0.000 1.244 201 L HN 1.050 nan 8.230 nan 0.000 0.447 202 G N 0.392 109.200 108.800 0.013 0.000 2.920 202 G HA2 -0.033 3.928 3.960 0.001 0.000 0.208 202 G HA3 -0.033 3.928 3.960 0.001 0.000 0.208 202 G C 0.169 175.077 174.900 0.013 0.000 1.159 202 G CA 0.028 45.135 45.100 0.013 0.000 0.784 202 G HN 0.756 nan 8.290 nan 0.000 0.535 203 N N -1.541 117.169 118.700 0.017 0.000 2.321 203 N HA 0.431 5.172 4.740 0.001 0.000 0.290 203 N C -1.146 174.388 175.510 0.040 0.000 1.212 203 N CA -1.066 51.999 53.050 0.026 0.000 0.767 203 N CB 1.489 39.988 38.487 0.019 0.000 1.494 203 N HN -0.144 nan 8.380 nan 0.000 0.479 204 E N 0.716 120.958 120.200 0.070 0.000 1.996 204 E HA 0.253 4.603 4.350 0.001 0.000 0.280 204 E C -1.426 175.245 176.600 0.120 0.000 1.092 204 E CA -0.489 55.969 56.400 0.097 0.000 0.862 204 E CB 0.148 29.949 29.700 0.168 0.000 1.066 204 E HN 0.579 nan 8.360 nan 0.000 0.396 205 L N 6.053 127.280 121.223 0.007 0.000 2.265 205 L HA 0.339 4.679 4.340 0.001 0.000 0.288 205 L C -1.521 175.293 176.870 -0.093 0.000 1.058 205 L CA -0.295 54.551 54.840 0.010 0.000 0.809 205 L CB 0.222 42.261 42.059 -0.033 0.000 1.179 205 L HN 0.477 nan 8.230 nan 0.000 0.429 206 Y N 6.182 126.434 120.300 -0.079 0.000 2.369 206 Y HA 0.467 5.018 4.550 0.001 0.000 0.337 206 Y C -0.249 175.656 175.900 0.009 0.000 0.961 206 Y CA -0.447 57.582 58.100 -0.119 0.000 1.186 206 Y CB 1.146 39.455 38.460 -0.251 0.000 1.139 206 Y HN 0.428 nan 8.280 nan 0.000 0.494 207 L N 3.938 125.232 121.223 0.119 0.000 2.343 207 L HA 0.843 5.184 4.340 0.001 0.000 0.278 207 L C 0.006 176.956 176.870 0.134 0.000 0.996 207 L CA 0.040 54.944 54.840 0.106 0.000 0.831 207 L CB 1.083 43.139 42.059 -0.006 0.000 1.232 207 L HN 0.840 nan 8.230 nan 0.000 0.413 208 G N 2.094 110.987 108.800 0.155 0.000 2.529 208 G HA2 0.333 4.294 3.960 0.001 0.000 0.238 208 G HA3 0.333 4.294 3.960 0.001 0.000 0.238 208 G C -1.772 172.971 174.900 -0.261 0.000 1.207 208 G CA -0.187 44.793 45.100 -0.199 0.000 0.928 208 G HN 0.450 nan 8.290 nan 0.000 0.495 209 S N -0.369 114.951 115.700 -0.634 0.000 2.546 209 S HA 0.601 5.071 4.470 0.001 0.000 0.272 209 S C -1.194 173.269 174.600 -0.228 0.000 1.140 209 S CA -0.737 57.301 58.200 -0.270 0.000 0.920 209 S CB 1.337 64.429 63.200 -0.180 0.000 1.083 209 S HN 0.562 nan 8.310 nan 0.000 0.476 210 N N 1.492 120.253 118.700 0.102 0.000 2.463 210 N HA 0.452 5.192 4.740 0.001 0.000 0.270 210 N C -0.682 174.915 175.510 0.146 0.000 1.205 210 N CA -0.318 52.861 53.050 0.216 0.000 0.974 210 N CB 1.472 40.128 38.487 0.281 0.000 1.197 210 N HN 0.420 nan 8.380 nan 0.000 0.504 211 V N 1.123 121.119 119.914 0.137 0.000 2.713 211 V HA 0.149 4.270 4.120 0.001 0.000 0.307 211 V C 0.049 176.185 176.094 0.070 0.000 1.052 211 V CA -0.292 62.065 62.300 0.094 0.000 0.967 211 V CB 0.968 32.839 31.823 0.080 0.000 1.019 211 V HN 0.727 nan 8.190 nan 0.000 0.459 212 Q N 1.805 121.634 119.800 0.049 0.000 2.435 212 Q HA -0.239 4.101 4.340 0.001 0.000 0.312 212 Q C 1.191 177.168 176.000 -0.038 0.000 1.333 212 Q CA 0.951 56.762 55.803 0.013 0.000 0.883 212 Q CB -0.613 28.137 28.738 0.019 0.000 1.170 212 Q HN 0.798 nan 8.270 nan 0.000 0.443 213 E N 1.084 121.199 120.200 -0.141 0.000 2.072 213 E HA -0.175 4.175 4.350 0.001 0.000 0.190 213 E C 1.105 177.573 176.600 -0.219 0.000 0.982 213 E CA 1.031 57.260 56.400 -0.285 0.000 0.803 213 E CB 0.296 29.507 29.700 -0.815 0.000 0.755 213 E HN 0.456 nan 8.360 nan 0.000 0.453 214 E N 0.428 120.507 120.200 -0.201 0.000 2.333 214 E HA -0.112 4.239 4.350 0.001 0.000 0.198 214 E C 1.841 178.411 176.600 -0.050 0.000 1.007 214 E CA 1.086 57.422 56.400 -0.106 0.000 0.845 214 E CB 0.082 29.719 29.700 -0.105 0.000 0.766 214 E HN 0.300 nan 8.360 nan 0.000 0.507 215 V N -3.920 115.970 119.914 -0.040 0.000 3.271 215 V HA 0.604 4.724 4.120 0.001 0.000 0.327 215 V C 0.925 177.016 176.094 -0.005 0.000 1.389 215 V CA 0.279 62.571 62.300 -0.014 0.000 1.156 215 V CB 0.364 32.183 31.823 -0.007 0.000 1.103 215 V HN 0.130 nan 8.190 nan 0.000 0.453 216 G N 0.705 109.503 108.800 -0.003 0.000 2.207 216 G HA2 -0.079 3.882 3.960 0.001 0.000 0.193 216 G HA3 -0.079 3.882 3.960 0.001 0.000 0.193 216 G C 0.096 175.027 174.900 0.053 0.000 1.050 216 G CA -0.311 44.801 45.100 0.020 0.000 0.780 216 G HN 0.962 nan 8.290 nan 0.000 0.504 217 L N -1.121 120.115 121.223 0.023 0.000 3.843 217 L HA -0.307 4.034 4.340 0.001 0.000 0.411 217 L C 2.396 179.352 176.870 0.143 0.000 1.205 217 L CA 1.131 55.997 54.840 0.044 0.000 0.945 217 L CB -1.535 40.549 42.059 0.042 0.000 1.929 217 L HN 0.482 nan 8.230 nan 0.000 0.934 218 R N 0.752 121.310 120.500 0.097 0.000 2.073 218 R HA -0.101 4.239 4.340 0.001 0.000 0.234 218 R C 2.201 178.570 176.300 0.115 0.000 1.134 218 R CA 1.684 57.841 56.100 0.094 0.000 0.952 218 R CB -0.425 29.878 30.300 0.006 0.000 0.850 218 R HN 0.590 nan 8.270 nan 0.000 0.433 219 G N 0.993 109.844 108.800 0.085 0.000 2.443 219 G HA2 -0.163 3.798 3.960 0.001 0.000 0.219 219 G HA3 -0.163 3.798 3.960 0.001 0.000 0.219 219 G C 1.590 176.546 174.900 0.094 0.000 1.131 219 G CA 0.678 45.837 45.100 0.098 0.000 0.775 219 G HN 0.406 nan 8.290 nan 0.000 0.547 220 A N 0.244 123.101 122.820 0.062 0.000 1.969 220 A HA -0.039 4.281 4.320 0.001 0.000 0.218 220 A C 2.060 179.548 177.584 -0.160 0.000 1.169 220 A CA 1.415 53.414 52.037 -0.064 0.000 0.635 220 A CB -0.621 18.317 19.000 -0.103 0.000 0.810 220 A HN 0.485 nan 8.150 nan 0.000 0.445 221 H N 0.195 119.204 119.070 -0.102 0.000 2.270 221 H HA -0.132 4.425 4.556 0.001 0.000 0.299 221 H C 2.667 177.910 175.328 -0.142 0.000 1.077 221 H CA 2.381 58.358 56.048 -0.117 0.000 1.294 221 H CB -0.543 29.168 29.762 -0.084 0.000 1.371 221 H HN 0.705 nan 8.280 nan 0.000 0.491 222 T N -0.457 114.111 114.554 0.023 0.000 2.701 222 T HA -0.162 4.188 4.350 0.001 0.000 0.263 222 T C 2.486 177.070 174.700 -0.194 0.000 1.040 222 T CA 1.854 63.911 62.100 -0.072 0.000 1.147 222 T CB -0.730 68.115 68.868 -0.038 0.000 0.865 222 T HN 0.408 nan 8.240 nan 0.000 0.426 223 S N 1.759 117.363 115.700 -0.160 0.000 2.359 223 S HA -0.180 4.290 4.470 0.001 0.000 0.224 223 S C 2.222 176.588 174.600 -0.391 0.000 1.035 223 S CA 1.768 59.791 58.200 -0.294 0.000 1.018 223 S CB -1.708 61.439 63.200 -0.089 0.000 0.876 223 S HN 0.621 nan 8.310 nan 0.000 0.448 224 T N 2.133 116.502 114.554 -0.308 0.000 2.708 224 T HA -0.092 4.258 4.350 0.001 0.000 0.266 224 T C 2.048 176.581 174.700 -0.278 0.000 1.037 224 T CA 1.934 63.846 62.100 -0.313 0.000 1.146 224 T CB -1.196 67.443 68.868 -0.381 0.000 0.865 224 T HN 0.574 nan 8.240 nan 0.000 0.435 225 T N 1.766 116.166 114.554 -0.257 0.000 2.652 225 T HA -0.123 4.227 4.350 0.001 0.000 0.267 225 T C 1.962 176.492 174.700 -0.282 0.000 1.039 225 T CA 1.461 63.430 62.100 -0.219 0.000 1.153 225 T CB -0.246 68.523 68.868 -0.164 0.000 0.863 225 T HN 0.406 nan 8.240 nan 0.000 0.428 226 K N 0.259 120.399 120.400 -0.434 0.000 2.009 226 K HA -0.082 4.238 4.320 0.001 0.000 0.210 226 K C 1.657 177.921 176.600 -0.561 0.000 1.049 226 K CA 1.649 57.575 56.287 -0.601 0.000 0.929 226 K CB -0.265 31.631 32.500 -1.007 0.000 0.714 226 K HN 0.420 nan 8.250 nan 0.000 0.440 227 F N 0.410 120.184 119.950 -0.293 0.000 2.765 227 F HA 0.076 4.603 4.527 0.001 0.000 0.302 227 F C 0.222 175.743 175.800 -0.464 0.000 1.111 227 F CA -0.264 57.456 58.000 -0.465 0.000 1.359 227 F CB 0.229 38.780 39.000 -0.749 0.000 1.097 227 F HN 0.119 nan 8.300 nan 0.000 0.577 228 D N 1.331 121.618 120.400 -0.188 0.000 2.697 228 D HA -0.150 4.491 4.640 0.001 0.000 0.235 228 D C -2.266 173.948 176.300 -0.143 0.000 1.167 228 D CA -0.045 53.868 54.000 -0.145 0.000 0.656 228 D CB -0.284 40.455 40.800 -0.102 0.000 1.025 228 D HN 0.133 nan 8.370 nan 0.000 0.419 229 P HA 0.104 nan 4.420 nan 0.000 0.274 229 P C 0.549 177.830 177.300 -0.032 0.000 1.246 229 P CA -0.096 62.949 63.100 -0.091 0.000 0.795 229 P CB 0.762 32.438 31.700 -0.040 0.000 1.006 230 E N -0.706 119.491 120.200 -0.004 0.000 2.276 230 E HA 0.141 4.491 4.350 0.001 0.000 0.193 230 E C -0.092 176.528 176.600 0.032 0.000 0.983 230 E CA 0.459 56.865 56.400 0.009 0.000 0.861 230 E CB 0.518 30.217 29.700 -0.001 0.000 0.817 230 E HN 0.125 nan 8.360 nan 0.000 0.485 231 V N 0.823 120.764 119.914 0.046 0.000 2.851 231 V HA 0.298 4.418 4.120 0.001 0.000 0.307 231 V C -1.605 174.572 176.094 0.138 0.000 1.129 231 V CA -0.825 61.516 62.300 0.068 0.000 0.932 231 V CB 2.164 33.979 31.823 -0.013 0.000 1.024 231 V HN 0.087 nan 8.190 nan 0.000 0.426 232 F N 5.832 125.779 119.950 -0.005 0.000 2.482 232 F HA 0.774 5.301 4.527 0.001 0.000 0.331 232 F C -1.300 174.487 175.800 -0.021 0.000 1.115 232 F CA -0.768 57.224 58.000 -0.013 0.000 0.955 232 F CB 1.541 40.533 39.000 -0.013 0.000 1.136 232 F HN 0.319 nan 8.300 nan 0.000 0.452 233 L N 6.341 127.073 121.223 -0.818 0.000 2.324 233 L HA 0.549 4.890 4.340 0.001 0.000 0.274 233 L C -0.035 176.166 176.870 -1.116 0.000 1.012 233 L CA -0.637 53.742 54.840 -0.767 0.000 0.859 233 L CB 0.828 42.664 42.059 -0.372 0.000 1.224 233 L HN 0.735 nan 8.230 nan 0.000 0.429 234 A N 3.625 125.759 122.820 -1.144 0.000 2.371 234 A HA 0.664 4.984 4.320 0.001 0.000 0.257 234 A C -0.367 177.047 177.584 -0.283 0.000 1.089 234 A CA -0.285 51.407 52.037 -0.575 0.000 0.794 234 A CB 0.507 19.391 19.000 -0.194 0.000 1.029 234 A HN 0.395 nan 8.150 nan 0.000 0.488 235 V N 3.195 123.011 119.914 -0.165 0.000 2.409 235 V HA 0.576 4.696 4.120 0.001 0.000 0.290 235 V C -0.809 175.236 176.094 -0.081 0.000 1.017 235 V CA -0.416 61.785 62.300 -0.164 0.000 0.841 235 V CB 1.186 32.825 31.823 -0.307 0.000 1.003 235 V HN 1.004 nan 8.190 nan 0.000 0.426 236 D N 2.565 123.037 120.400 0.119 0.000 2.663 236 D HA 0.524 5.164 4.640 0.001 0.000 0.233 236 D C -1.039 175.321 176.300 0.101 0.000 1.240 236 D CA -0.211 53.872 54.000 0.138 0.000 0.774 236 D CB 2.255 43.118 40.800 0.105 0.000 1.443 236 D HN 0.776 nan 8.370 nan 0.000 0.441 237 C N 0.647 119.905 119.300 -0.072 0.000 2.562 237 C HA 1.000 5.461 4.460 0.001 0.000 0.332 237 C C -0.139 174.741 174.990 -0.185 0.000 1.201 237 C CA -0.276 58.557 59.018 -0.308 0.000 1.803 237 C CB 1.023 28.401 27.740 -0.603 0.000 2.328 237 C HN 0.418 nan 8.230 nan 0.000 0.500 238 S N 1.344 116.902 115.700 -0.235 0.000 2.671 238 S HA 0.746 5.217 4.470 0.001 0.000 0.299 238 S C -2.966 171.591 174.600 -0.072 0.000 1.116 238 S CA -0.616 57.495 58.200 -0.149 0.000 0.912 238 S CB 1.804 64.872 63.200 -0.220 0.000 1.130 238 S HN 0.745 nan 8.310 nan 0.000 0.501 239 P HA 0.224 nan 4.420 nan 0.000 0.267 239 P C -1.283 176.106 177.300 0.148 0.000 1.209 239 P CA -0.008 63.143 63.100 0.085 0.000 0.763 239 P CB 0.125 31.888 31.700 0.105 0.000 0.816 240 A N 3.535 126.391 122.820 0.061 0.000 2.401 240 A HA 0.486 4.806 4.320 0.001 0.000 0.259 240 A C 1.502 179.146 177.584 0.100 0.000 1.103 240 A CA 0.274 52.355 52.037 0.072 0.000 0.789 240 A CB -0.073 18.909 19.000 -0.031 0.000 1.035 240 A HN 0.646 nan 8.150 nan 0.000 0.491 241 G N 1.154 110.037 108.800 0.140 0.000 2.939 241 G HA2 0.085 4.045 3.960 0.001 0.000 0.216 241 G HA3 0.085 4.045 3.960 0.001 0.000 0.216 241 G C 0.743 175.705 174.900 0.102 0.000 1.125 241 G CA 0.916 46.111 45.100 0.158 0.000 0.766 241 G HN 0.795 nan 8.290 nan 0.000 0.541 242 D N 1.244 121.671 120.400 0.045 0.000 2.157 242 D HA -0.199 4.441 4.640 0.001 0.000 0.191 242 D C 2.139 178.425 176.300 -0.022 0.000 1.004 242 D CA 1.356 55.365 54.000 0.016 0.000 0.854 242 D CB -0.941 39.859 40.800 -0.000 0.000 0.936 242 D HN 0.121 nan 8.370 nan 0.000 0.446 243 V N -1.073 118.770 119.914 -0.118 0.000 2.759 243 V HA -0.139 3.981 4.120 0.001 0.000 0.256 243 V C 1.000 176.957 176.094 -0.228 0.000 1.080 243 V CA 1.143 63.313 62.300 -0.216 0.000 1.101 243 V CB -0.548 31.077 31.823 -0.330 0.000 0.698 243 V HN 0.295 nan 8.190 nan 0.000 0.477 244 Y N -0.435 119.910 120.300 0.074 0.000 2.607 244 Y HA 0.439 4.989 4.550 0.001 0.000 0.266 244 Y C 1.695 177.626 175.900 0.052 0.000 1.178 244 Y CA 0.186 58.329 58.100 0.071 0.000 1.226 244 Y CB 0.419 38.928 38.460 0.082 0.000 1.144 244 Y HN 0.281 nan 8.280 nan 0.000 0.528 245 G N 0.561 109.447 108.800 0.143 0.000 2.166 245 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 245 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 245 G C 0.644 175.602 174.900 0.096 0.000 0.986 245 G CA 0.162 45.321 45.100 0.099 0.000 0.683 245 G HN 0.668 nan 8.290 nan 0.000 0.527 246 G N -0.984 107.888 108.800 0.121 0.000 2.535 246 G HA2 0.672 4.632 3.960 0.001 0.000 0.303 246 G HA3 0.672 4.632 3.960 0.001 0.000 0.303 246 G C 0.236 175.184 174.900 0.080 0.000 1.237 246 G CA 0.078 45.234 45.100 0.094 0.000 0.986 246 G HN 0.983 nan 8.290 nan 0.000 0.494 247 Q N -1.291 118.541 119.800 0.053 0.000 2.306 247 Q HA 0.529 4.869 4.340 0.001 0.000 0.241 247 Q C 0.065 176.143 176.000 0.129 0.000 0.948 247 Q CA -0.152 55.690 55.803 0.064 0.000 0.886 247 Q CB 1.302 30.056 28.738 0.028 0.000 1.227 247 Q HN 1.679 nan 8.270 nan 0.000 0.457 248 G N 1.381 110.309 108.800 0.214 0.000 3.224 248 G HA2 -0.139 3.821 3.960 0.001 0.000 0.684 248 G HA3 -0.139 3.821 3.960 0.001 0.000 0.684 248 G C -1.269 173.725 174.900 0.157 0.000 1.180 248 G CA -0.382 44.914 45.100 0.327 0.000 1.099 248 G HN 0.657 nan 8.290 nan 0.000 0.476 249 K N 2.386 122.851 120.400 0.107 0.000 2.413 249 K HA 0.634 4.955 4.320 0.001 0.000 0.257 249 K C 0.529 177.144 176.600 0.024 0.000 0.946 249 K CA -1.203 55.114 56.287 0.050 0.000 0.823 249 K CB 0.846 33.373 32.500 0.045 0.000 1.109 249 K HN 0.327 nan 8.250 nan 0.000 0.427 250 I N 3.850 124.421 120.570 0.002 0.000 2.741 250 I HA 0.002 4.172 4.170 0.001 0.000 0.288 250 I C 1.355 177.474 176.117 0.003 0.000 1.192 250 I CA 1.757 63.057 61.300 -0.000 0.000 1.426 250 I CB 0.575 38.561 38.000 -0.023 0.000 1.367 250 I HN 0.992 nan 8.210 nan 0.000 0.563 251 G N 4.523 113.332 108.800 0.015 0.000 2.195 251 G HA2 -0.250 3.710 3.960 0.001 0.000 0.246 251 G HA3 -0.250 3.710 3.960 0.001 0.000 0.246 251 G C 0.718 175.621 174.900 0.006 0.000 0.984 251 G CA 0.171 45.278 45.100 0.012 0.000 0.633 251 G HN 0.537 nan 8.290 nan 0.000 0.525 252 D N 1.425 121.829 120.400 0.005 0.000 2.370 252 D HA 0.479 5.119 4.640 0.001 0.000 0.230 252 D C 1.499 177.791 176.300 -0.013 0.000 1.143 252 D CA 1.798 55.795 54.000 -0.006 0.000 0.834 252 D CB -0.147 40.658 40.800 0.008 0.000 0.944 252 D HN 1.458 nan 8.370 nan 0.000 0.504 253 G N -0.214 108.585 108.800 -0.002 0.000 2.660 253 G HA2 -0.214 3.746 3.960 0.001 0.000 0.215 253 G HA3 -0.214 3.746 3.960 0.001 0.000 0.215 253 G C 0.079 174.978 174.900 -0.001 0.000 1.345 253 G CA -0.355 44.742 45.100 -0.004 0.000 0.877 253 G HN 0.206 nan 8.290 nan 0.000 0.549 254 T N -0.058 114.496 114.554 -0.000 0.000 2.882 254 T HA 0.581 4.932 4.350 0.001 0.000 0.287 254 T C 0.765 175.474 174.700 0.014 0.000 1.014 254 T CA -0.206 61.898 62.100 0.008 0.000 1.049 254 T CB 0.072 68.982 68.868 0.070 0.000 1.001 254 T HN 0.779 nan 8.240 nan 0.000 0.525 255 L N 4.364 125.587 121.223 -0.001 0.000 2.307 255 L HA 0.486 4.827 4.340 0.001 0.000 0.282 255 L C -0.037 176.875 176.870 0.070 0.000 1.051 255 L CA -1.106 53.745 54.840 0.018 0.000 0.804 255 L CB 1.049 43.028 42.059 -0.133 0.000 1.197 255 L HN 0.464 nan 8.230 nan 0.000 0.431 256 I N 3.698 124.320 120.570 0.088 0.000 2.287 256 I HA 0.195 4.365 4.170 0.001 0.000 0.290 256 I C 0.426 176.693 176.117 0.250 0.000 1.069 256 I CA -0.011 61.330 61.300 0.069 0.000 1.237 256 I CB 0.799 38.676 38.000 -0.205 0.000 1.418 256 I HN 0.698 nan 8.210 nan 0.000 0.481 257 R N 6.713 127.335 120.500 0.203 0.000 2.593 257 R HA 0.175 4.515 4.340 0.001 0.000 0.282 257 R C 0.705 177.120 176.300 0.191 0.000 1.300 257 R CA -0.331 55.874 56.100 0.175 0.000 1.221 257 R CB 0.004 30.375 30.300 0.119 0.000 1.157 257 R HN 0.522 nan 8.270 nan 0.000 0.555 258 F N 2.184 122.285 119.950 0.252 0.000 2.367 258 F HA 0.141 4.668 4.527 0.000 0.000 0.298 258 F C -0.168 175.788 175.800 0.260 0.000 1.094 258 F CA -0.327 57.817 58.000 0.240 0.000 1.409 258 F CB -0.159 38.996 39.000 0.258 0.000 1.064 258 F HN 0.302 nan 8.300 nan 0.000 0.528 259 Y N 1.458 121.558 120.300 -0.333 0.000 2.552 259 Y HA 0.475 5.025 4.550 0.001 0.000 0.337 259 Y C -1.854 173.941 175.900 -0.175 0.000 1.094 259 Y CA -1.875 56.112 58.100 -0.189 0.000 1.028 259 Y CB 1.482 39.852 38.460 -0.150 0.000 1.321 259 Y HN 0.228 nan 8.280 nan 0.000 0.456 260 D N 3.742 123.536 120.400 -1.009 0.000 2.615 260 D HA 0.413 5.053 4.640 0.001 0.000 0.267 260 D C -2.812 172.802 176.300 -1.144 0.000 1.236 260 D CA -1.976 51.466 54.000 -0.930 0.000 0.839 260 D CB 1.877 42.492 40.800 -0.309 0.000 1.380 260 D HN 0.205 nan 8.370 nan 0.000 0.433 261 P HA 0.067 nan 4.420 nan 0.000 0.223 261 P C 1.043 178.250 177.300 -0.156 0.000 1.144 261 P CA 1.640 64.591 63.100 -0.248 0.000 0.783 261 P CB 0.178 31.843 31.700 -0.058 0.000 0.771 262 G N -3.414 105.295 108.800 -0.151 0.000 3.228 262 G HA2 0.017 3.978 3.960 0.001 0.000 0.245 262 G HA3 0.017 3.978 3.960 0.001 0.000 0.245 262 G C -0.077 174.846 174.900 0.039 0.000 1.051 262 G CA 0.235 45.325 45.100 -0.018 0.000 0.809 262 G HN 0.283 nan 8.290 nan 0.000 0.531 263 H N -0.100 118.845 119.070 -0.208 0.000 3.026 263 H HA 0.405 4.961 4.556 0.001 0.000 0.352 263 H C -1.632 173.581 175.328 -0.192 0.000 1.090 263 H CA -0.492 55.404 56.048 -0.254 0.000 1.268 263 H CB 1.750 31.326 29.762 -0.310 0.000 1.816 263 H HN -0.115 nan 8.280 nan 0.000 0.518 264 L N 5.769 126.599 121.223 -0.654 0.000 2.287 264 L HA 0.203 4.544 4.340 0.001 0.000 0.287 264 L C 0.067 176.621 176.870 -0.526 0.000 1.022 264 L CA -1.086 53.544 54.840 -0.349 0.000 0.814 264 L CB 1.524 43.531 42.059 -0.088 0.000 1.217 264 L HN 0.383 nan 8.230 nan 0.000 0.420 265 L N 5.356 126.504 121.223 -0.125 0.000 2.500 265 L HA 0.208 4.548 4.340 0.001 0.000 0.272 265 L C -0.247 176.673 176.870 0.084 0.000 1.149 265 L CA 0.487 55.370 54.840 0.072 0.000 0.897 265 L CB 0.100 42.297 42.059 0.229 0.000 1.178 265 L HN 0.393 nan 8.230 nan 0.000 0.473 266 L N 7.709 128.984 121.223 0.087 0.000 2.417 266 L HA 0.241 4.582 4.340 0.001 0.000 0.268 266 L C -1.157 175.791 176.870 0.129 0.000 1.158 266 L CA -1.560 53.347 54.840 0.112 0.000 0.819 266 L CB 0.142 42.288 42.059 0.145 0.000 1.112 266 L HN 0.510 nan 8.230 nan 0.000 0.458 267 P HA -0.163 nan 4.420 nan 0.000 0.215 267 P C 1.477 178.843 177.300 0.110 0.000 1.157 267 P CA 1.443 64.610 63.100 0.113 0.000 0.874 267 P CB 0.138 31.899 31.700 0.102 0.000 0.790 268 G N -0.367 108.491 108.800 0.098 0.000 2.491 268 G HA2 -0.323 3.637 3.960 0.001 0.000 0.218 268 G HA3 -0.323 3.637 3.960 0.001 0.000 0.218 268 G C 1.563 176.526 174.900 0.105 0.000 1.180 268 G CA 1.554 46.696 45.100 0.069 0.000 0.774 268 G HN 0.197 nan 8.290 nan 0.000 0.562 269 M N 0.651 120.323 119.600 0.120 0.000 2.159 269 M HA 0.072 4.552 4.480 0.001 0.000 0.263 269 M C 2.302 178.724 176.300 0.204 0.000 1.063 269 M CA 1.847 57.249 55.300 0.171 0.000 1.110 269 M CB -0.328 32.367 32.600 0.159 0.000 1.374 269 M HN 0.269 nan 8.290 nan 0.000 0.411 270 K N -0.304 120.193 120.400 0.161 0.000 2.002 270 K HA -0.212 4.109 4.320 0.001 0.000 0.209 270 K C 1.496 178.164 176.600 0.113 0.000 1.048 270 K CA 2.026 58.396 56.287 0.138 0.000 0.930 270 K CB -0.324 32.261 32.500 0.141 0.000 0.714 270 K HN 0.329 nan 8.250 nan 0.000 0.438 271 D N 0.251 120.725 120.400 0.124 0.000 2.116 271 D HA -0.197 4.443 4.640 0.001 0.000 0.193 271 D C 1.680 178.056 176.300 0.127 0.000 0.998 271 D CA 1.042 55.106 54.000 0.108 0.000 0.836 271 D CB -0.412 40.452 40.800 0.108 0.000 0.951 271 D HN 0.200 nan 8.370 nan 0.000 0.449 272 F N 1.341 121.299 119.950 0.014 0.000 2.095 272 F HA -0.146 4.381 4.527 0.001 0.000 0.298 272 F C 2.217 178.025 175.800 0.014 0.000 1.104 272 F CA 1.111 59.113 58.000 0.004 0.000 1.232 272 F CB -0.507 38.487 39.000 -0.010 0.000 0.987 272 F HN -0.100 nan 8.300 nan 0.000 0.475 273 L N -0.368 120.837 121.223 -0.031 0.000 2.012 273 L HA -0.280 4.060 4.340 0.001 0.000 0.210 273 L C 2.535 179.354 176.870 -0.085 0.000 1.073 273 L CA 1.580 56.382 54.840 -0.063 0.000 0.748 273 L CB -0.815 41.278 42.059 0.056 0.000 0.891 273 L HN 0.231 nan 8.230 nan 0.000 0.431 274 L N -1.296 119.852 121.223 -0.126 0.000 2.072 274 L HA -0.155 4.186 4.340 0.001 0.000 0.205 274 L C 2.616 179.406 176.870 -0.133 0.000 1.079 274 L CA 1.325 56.039 54.840 -0.211 0.000 0.752 274 L CB -0.851 41.139 42.059 -0.116 0.000 0.906 274 L HN 0.254 nan 8.230 nan 0.000 0.436 275 T N -0.986 113.520 114.554 -0.080 0.000 2.684 275 T HA -0.198 4.153 4.350 0.001 0.000 0.267 275 T C 1.896 176.546 174.700 -0.084 0.000 1.036 275 T CA 2.028 64.095 62.100 -0.054 0.000 1.148 275 T CB -0.430 68.429 68.868 -0.015 0.000 0.863 275 T HN 0.343 nan 8.240 nan 0.000 0.436 276 T N 2.239 116.692 114.554 -0.168 0.000 2.652 276 T HA -0.098 4.252 4.350 0.001 0.000 0.267 276 T C 2.432 177.135 174.700 0.005 0.000 1.039 276 T CA 1.326 63.346 62.100 -0.133 0.000 1.153 276 T CB -0.743 67.941 68.868 -0.306 0.000 0.863 276 T HN 0.454 nan 8.240 nan 0.000 0.428 277 A N 1.269 124.087 122.820 -0.003 0.000 1.917 277 A HA -0.184 4.137 4.320 0.001 0.000 0.219 277 A C 2.252 179.802 177.584 -0.055 0.000 1.182 277 A CA 2.018 53.937 52.037 -0.198 0.000 0.633 277 A CB -0.612 18.011 19.000 -0.628 0.000 0.819 277 A HN 0.423 nan 8.150 nan 0.000 0.448 278 E N -0.067 120.122 120.200 -0.019 0.000 2.072 278 E HA -0.114 4.236 4.350 0.001 0.000 0.190 278 E C 1.953 178.559 176.600 0.011 0.000 0.982 278 E CA 1.501 57.916 56.400 0.025 0.000 0.803 278 E CB -0.243 29.476 29.700 0.032 0.000 0.755 278 E HN 0.733 nan 8.360 nan 0.000 0.453 279 E N -0.601 119.599 120.200 -0.000 0.000 2.110 279 E HA -0.100 4.250 4.350 0.001 0.000 0.193 279 E C 1.438 178.043 176.600 0.008 0.000 0.988 279 E CA 1.036 57.438 56.400 0.003 0.000 0.804 279 E CB -0.048 29.650 29.700 -0.003 0.000 0.745 279 E HN 0.252 nan 8.360 nan 0.000 0.458 280 A N 0.043 122.870 122.820 0.013 0.000 2.308 280 A HA 0.350 4.670 4.320 0.001 0.000 0.217 280 A C 1.478 179.071 177.584 0.014 0.000 1.216 280 A CA 0.522 52.572 52.037 0.022 0.000 0.864 280 A CB -0.102 18.927 19.000 0.048 0.000 0.902 280 A HN 0.269 nan 8.150 nan 0.000 0.499 281 G N 0.103 108.907 108.800 0.006 0.000 2.221 281 G HA2 -0.201 3.759 3.960 0.001 0.000 0.265 281 G HA3 -0.201 3.759 3.960 0.001 0.000 0.265 281 G C -0.044 174.849 174.900 -0.013 0.000 1.041 281 G CA 0.222 45.321 45.100 -0.001 0.000 0.807 281 G HN 0.319 nan 8.290 nan 0.000 0.502 282 I N 0.121 120.673 120.570 -0.030 0.000 2.496 282 I HA 0.219 4.389 4.170 0.001 0.000 0.285 282 I C 0.893 176.979 176.117 -0.052 0.000 1.080 282 I CA -0.625 60.631 61.300 -0.074 0.000 1.404 282 I CB 1.216 39.064 38.000 -0.254 0.000 1.403 282 I HN 0.255 nan 8.210 nan 0.000 0.539 283 K N 7.861 128.219 120.400 -0.070 0.000 2.316 283 K HA 0.257 4.578 4.320 0.001 0.000 0.289 283 K C -1.145 175.399 176.600 -0.093 0.000 1.070 283 K CA -0.209 56.010 56.287 -0.112 0.000 0.928 283 K CB 0.403 32.855 32.500 -0.079 0.000 1.039 283 K HN 0.519 nan 8.250 nan 0.000 0.480 284 Y N 0.864 121.049 120.300 -0.191 0.000 2.576 284 Y HA 0.392 4.942 4.550 0.001 0.000 0.346 284 Y C -1.405 174.419 175.900 -0.126 0.000 1.018 284 Y CA -1.185 56.786 58.100 -0.216 0.000 1.050 284 Y CB 1.148 39.384 38.460 -0.374 0.000 1.280 284 Y HN 0.572 nan 8.280 nan 0.000 0.474 285 Q N 0.963 120.828 119.800 0.108 0.000 2.397 285 Q HA 0.461 4.801 4.340 0.001 0.000 0.275 285 Q C -1.943 174.199 176.000 0.237 0.000 1.090 285 Q CA -1.051 54.834 55.803 0.135 0.000 0.809 285 Q CB 2.372 31.186 28.738 0.127 0.000 1.362 285 Q HN 0.814 nan 8.270 nan 0.000 0.431 286 Y N 1.123 121.606 120.300 0.305 0.000 2.411 286 Y HA 0.230 4.781 4.550 0.001 0.000 0.333 286 Y C -0.810 175.360 175.900 0.450 0.000 1.186 286 Y CA 0.498 58.838 58.100 0.400 0.000 1.381 286 Y CB 0.639 39.295 38.460 0.326 0.000 1.273 286 Y HN 0.621 nan 8.280 nan 0.000 0.546 287 Y N 2.731 123.306 120.300 0.458 0.000 2.330 287 Y HA 0.338 4.889 4.550 0.001 0.000 0.324 287 Y C -1.241 174.587 175.900 -0.120 0.000 1.093 287 Y CA -1.527 56.679 58.100 0.178 0.000 1.103 287 Y CB 0.948 39.460 38.460 0.086 0.000 1.183 287 Y HN 0.754 nan 8.280 nan 0.000 0.433 288 C N 6.351 125.326 119.300 -0.542 0.000 2.225 288 C HA 0.753 5.214 4.460 0.001 0.000 0.328 288 C C 0.978 175.665 174.990 -0.504 0.000 1.187 288 C CA -0.013 58.638 59.018 -0.612 0.000 1.665 288 C CB -1.642 25.931 27.740 -0.278 0.000 2.253 288 C HN 1.078 nan 8.230 nan 0.000 0.497 289 G N 4.699 113.338 108.800 -0.269 0.000 2.406 289 G HA2 0.295 4.256 3.960 0.001 0.000 0.251 289 G HA3 0.295 4.256 3.960 0.001 0.000 0.251 289 G C 0.363 175.224 174.900 -0.065 0.000 1.271 289 G CA -0.300 44.744 45.100 -0.093 0.000 0.859 289 G HN 0.894 nan 8.290 nan 0.000 0.540 290 K N 0.876 121.258 120.400 -0.030 0.000 2.358 290 K HA 0.257 4.577 4.320 0.001 0.000 0.200 290 K C 1.131 177.725 176.600 -0.009 0.000 1.030 290 K CA 0.286 56.571 56.287 -0.004 0.000 1.097 290 K CB 1.039 33.537 32.500 -0.003 0.000 0.862 290 K HN 0.572 nan 8.250 nan 0.000 0.534 291 G N -0.623 108.169 108.800 -0.014 0.000 2.818 291 G HA2 0.581 4.541 3.960 0.001 0.000 0.286 291 G HA3 0.581 4.541 3.960 0.001 0.000 0.286 291 G C -0.914 173.969 174.900 -0.029 0.000 1.364 291 G CA -0.816 44.271 45.100 -0.021 0.000 0.938 291 G HN 0.083 nan 8.290 nan 0.000 0.490 292 G N -1.204 107.584 108.800 -0.021 0.000 2.434 292 G HA2 0.654 4.615 3.960 0.001 0.000 0.330 292 G HA3 0.654 4.615 3.960 0.001 0.000 0.330 292 G C 0.049 174.945 174.900 -0.007 0.000 1.155 292 G CA 0.378 45.467 45.100 -0.019 0.000 0.917 292 G HN 1.088 nan 8.290 nan 0.000 0.493 293 T N -2.288 112.262 114.554 -0.007 0.000 2.858 293 T HA 0.358 4.709 4.350 0.001 0.000 0.285 293 T C 0.372 175.089 174.700 0.028 0.000 1.052 293 T CA -0.515 61.594 62.100 0.014 0.000 1.009 293 T CB 1.857 70.731 68.868 0.011 0.000 1.241 293 T HN 0.188 nan 8.240 nan 0.000 0.542 294 D N 0.295 120.746 120.400 0.085 0.000 2.221 294 D HA -0.045 4.595 4.640 0.001 0.000 0.204 294 D C 2.248 178.640 176.300 0.153 0.000 0.982 294 D CA 1.522 55.598 54.000 0.126 0.000 0.857 294 D CB -0.607 40.347 40.800 0.257 0.000 0.934 294 D HN 0.721 nan 8.370 nan 0.000 0.475 295 A N 0.667 123.600 122.820 0.187 0.000 1.948 295 A HA -0.112 4.208 4.320 0.001 0.000 0.220 295 A C 2.406 179.988 177.584 -0.004 0.000 1.177 295 A CA 2.074 54.154 52.037 0.072 0.000 0.636 295 A CB -1.064 17.717 19.000 -0.365 0.000 0.815 295 A HN 0.318 nan 8.150 nan 0.000 0.449 296 G N -1.096 107.709 108.800 0.010 0.000 2.462 296 G HA2 0.033 3.993 3.960 0.001 0.000 0.220 296 G HA3 0.033 3.993 3.960 0.001 0.000 0.220 296 G C 1.509 176.526 174.900 0.194 0.000 1.121 296 G CA 1.484 46.666 45.100 0.136 0.000 0.758 296 G HN 0.822 nan 8.290 nan 0.000 0.559 297 A N 0.615 123.430 122.820 -0.008 0.000 1.909 297 A HA 0.621 4.942 4.320 0.001 0.000 0.209 297 A C 2.746 180.139 177.584 -0.318 0.000 1.247 297 A CA 1.448 53.307 52.037 -0.298 0.000 0.660 297 A CB -0.776 17.864 19.000 -0.600 0.000 0.910 297 A HN 0.661 nan 8.150 nan 0.000 0.465 298 A N 0.891 123.537 122.820 -0.291 0.000 1.884 298 A HA -0.305 4.015 4.320 0.001 0.000 0.219 298 A C 2.074 179.540 177.584 -0.195 0.000 1.197 298 A CA 2.171 53.957 52.037 -0.418 0.000 0.637 298 A CB -1.278 17.135 19.000 -0.979 0.000 0.827 298 A HN 0.879 nan 8.150 nan 0.000 0.450 299 H N -0.245 118.752 119.070 -0.121 0.000 2.518 299 H HA 0.025 4.582 4.556 0.001 0.000 0.289 299 H C 1.468 176.784 175.328 -0.021 0.000 1.051 299 H CA 1.520 57.572 56.048 0.007 0.000 1.280 299 H CB -0.607 29.257 29.762 0.170 0.000 1.380 299 H HN 0.478 nan 8.280 nan 0.000 0.566 300 L N 0.079 121.009 121.223 -0.489 0.000 2.558 300 L HA 0.106 4.446 4.340 0.001 0.000 0.225 300 L C 0.738 177.475 176.870 -0.222 0.000 1.128 300 L CA 0.045 54.638 54.840 -0.412 0.000 0.868 300 L CB 0.004 41.833 42.059 -0.384 0.000 1.006 300 L HN -0.039 nan 8.230 nan 0.000 0.454 301 K N 1.202 121.481 120.400 -0.201 0.000 2.154 301 K HA 0.228 4.548 4.320 0.001 0.000 0.264 301 K C 0.264 176.792 176.600 -0.120 0.000 1.008 301 K CA -0.171 56.023 56.287 -0.156 0.000 0.937 301 K CB 1.003 33.389 32.500 -0.189 0.000 1.002 301 K HN 0.144 nan 8.250 nan 0.000 0.469 302 N N -0.070 118.569 118.700 -0.100 0.000 1.188 302 N HA -0.313 4.427 4.740 0.001 0.000 0.128 302 N C 1.005 176.474 175.510 -0.068 0.000 0.759 302 N CA 1.530 54.531 53.050 -0.082 0.000 0.905 302 N CB -1.258 37.178 38.487 -0.085 0.000 1.156 302 N HN 0.760 nan 8.380 nan 0.000 0.553 303 G N -0.083 108.685 108.800 -0.054 0.000 3.042 303 G HA2 0.493 4.453 3.960 0.001 0.000 0.212 303 G HA3 0.493 4.453 3.960 0.001 0.000 0.212 303 G C 0.397 175.275 174.900 -0.036 0.000 1.166 303 G CA 0.791 45.867 45.100 -0.041 0.000 0.767 303 G HN 1.173 nan 8.290 nan 0.000 0.546 304 G N -1.411 107.363 108.800 -0.042 0.000 3.069 304 G HA2 0.188 4.148 3.960 0.001 0.000 0.686 304 G HA3 0.188 4.148 3.960 0.001 0.000 0.686 304 G C -1.059 173.859 174.900 0.030 0.000 1.161 304 G CA -0.474 44.614 45.100 -0.021 0.000 0.804 304 G HN 0.818 nan 8.290 nan 0.000 0.608 305 V N 4.201 124.157 119.914 0.070 0.000 2.439 305 V HA 0.413 4.533 4.120 0.001 0.000 0.277 305 V C -2.029 174.193 176.094 0.214 0.000 1.008 305 V CA -1.395 60.974 62.300 0.114 0.000 0.846 305 V CB 1.985 33.849 31.823 0.070 0.000 1.031 305 V HN 0.655 nan 8.190 nan 0.000 0.441 306 P HA 0.172 nan 4.420 nan 0.000 0.262 306 P C -0.195 177.243 177.300 0.229 0.000 1.182 306 P CA 0.833 64.070 63.100 0.229 0.000 0.761 306 P CB 0.521 32.321 31.700 0.166 0.000 0.795 307 S N 0.949 116.816 115.700 0.278 0.000 2.627 307 S HA 0.835 5.305 4.470 0.001 0.000 0.283 307 S C -0.343 174.287 174.600 0.051 0.000 1.127 307 S CA -0.536 57.759 58.200 0.158 0.000 0.863 307 S CB 2.081 65.386 63.200 0.176 0.000 1.121 307 S HN 0.588 nan 8.310 nan 0.000 0.479 308 T N -1.460 113.024 114.554 -0.117 0.000 2.671 308 T HA 0.684 5.034 4.350 0.001 0.000 0.300 308 T C -1.377 173.182 174.700 -0.235 0.000 1.238 308 T CA -0.789 61.226 62.100 -0.142 0.000 1.020 308 T CB 1.277 70.136 68.868 -0.014 0.000 1.503 308 T HN 0.439 nan 8.240 nan 0.000 0.497 309 T N 1.969 116.431 114.554 -0.152 0.000 2.809 309 T HA 0.505 4.855 4.350 0.001 0.000 0.284 309 T C -0.415 174.237 174.700 -0.081 0.000 0.992 309 T CA -0.670 61.346 62.100 -0.140 0.000 0.957 309 T CB 0.564 69.378 68.868 -0.090 0.000 0.942 309 T HN 0.537 nan 8.240 nan 0.000 0.439 310 I N 3.955 124.461 120.570 -0.106 0.000 2.329 310 I HA 0.410 4.580 4.170 0.001 0.000 0.295 310 I C 1.001 177.157 176.117 0.064 0.000 1.109 310 I CA -0.147 61.129 61.300 -0.041 0.000 1.297 310 I CB -0.383 37.528 38.000 -0.148 0.000 1.433 310 I HN 0.739 nan 8.210 nan 0.000 0.509 311 G N 4.967 113.800 108.800 0.054 0.000 2.630 311 G HA2 0.714 4.674 3.960 0.001 0.000 0.296 311 G HA3 0.714 4.674 3.960 0.001 0.000 0.296 311 G C -1.350 173.442 174.900 -0.179 0.000 1.285 311 G CA -0.443 44.634 45.100 -0.038 0.000 0.958 311 G HN 0.272 nan 8.290 nan 0.000 0.479 312 V N -0.615 119.018 119.914 -0.469 0.000 3.007 312 V HA 0.537 4.658 4.120 0.001 0.000 0.311 312 V C 0.081 175.936 176.094 -0.399 0.000 1.120 312 V CA -0.766 61.273 62.300 -0.435 0.000 0.980 312 V CB 1.921 33.377 31.823 -0.612 0.000 1.033 312 V HN 1.249 nan 8.190 nan 0.000 0.429 313 C N 2.441 121.589 119.300 -0.254 0.000 2.365 313 C HA 1.030 5.490 4.460 0.001 0.000 0.349 313 C C 0.087 175.050 174.990 -0.045 0.000 1.191 313 C CA -0.400 58.497 59.018 -0.203 0.000 2.114 313 C CB 0.440 28.063 27.740 -0.194 0.000 2.367 313 C HN 1.372 nan 8.230 nan 0.000 0.530 314 A N 2.416 125.230 122.820 -0.010 0.000 2.549 314 A HA 0.802 5.122 4.320 0.001 0.000 0.297 314 A C -0.737 176.825 177.584 -0.037 0.000 1.061 314 A CA -0.770 51.310 52.037 0.072 0.000 0.690 314 A CB 1.038 20.177 19.000 0.231 0.000 1.287 314 A HN 0.930 nan 8.150 nan 0.000 0.402 315 R N 0.743 121.139 120.500 -0.174 0.000 2.357 315 R HA 0.458 4.799 4.340 0.001 0.000 0.296 315 R C -1.090 174.910 176.300 -0.500 0.000 1.052 315 R CA -0.175 55.561 56.100 -0.607 0.000 0.988 315 R CB 0.138 29.741 30.300 -1.162 0.000 1.025 315 R HN 0.794 nan 8.270 nan 0.000 0.469 316 Y N -0.738 119.661 120.300 0.166 0.000 3.305 316 Y HA -0.222 4.329 4.550 0.001 0.000 0.209 316 Y C 0.012 176.002 175.900 0.150 0.000 1.354 316 Y CA -0.622 57.582 58.100 0.173 0.000 1.392 316 Y CB -2.603 35.962 38.460 0.175 0.000 1.446 316 Y HN 0.497 nan 8.280 nan 0.000 0.553 317 I N 1.396 122.072 120.570 0.176 0.000 2.948 317 I HA -0.034 4.136 4.170 0.001 0.000 0.290 317 I C 1.655 177.866 176.117 0.157 0.000 1.226 317 I CA 0.494 61.876 61.300 0.136 0.000 1.413 317 I CB -0.079 37.939 38.000 0.029 0.000 1.352 317 I HN 0.544 nan 8.210 nan 0.000 0.597 318 H N 1.916 120.923 119.070 -0.104 0.000 2.819 318 H HA -0.144 4.412 4.556 0.001 0.000 0.315 318 H C -0.019 175.063 175.328 -0.410 0.000 1.242 318 H CA 0.373 56.200 56.048 -0.369 0.000 1.157 318 H CB -1.108 28.431 29.762 -0.373 0.000 1.451 318 H HN 0.668 nan 8.280 nan 0.000 0.430 319 S N -1.722 113.955 115.700 -0.039 0.000 2.752 319 S HA 0.299 4.769 4.470 0.001 0.000 0.284 319 S C 0.638 175.400 174.600 0.270 0.000 1.189 319 S CA -0.937 57.386 58.200 0.205 0.000 0.835 319 S CB 1.628 65.017 63.200 0.314 0.000 1.192 319 S HN 0.350 nan 8.310 nan 0.000 0.506 320 H N 0.272 119.521 119.070 0.298 0.000 2.502 320 H HA 0.198 4.754 4.556 0.001 0.000 0.283 320 H C -0.072 175.363 175.328 0.177 0.000 1.015 320 H CA 0.650 56.829 56.048 0.220 0.000 1.298 320 H CB 0.281 30.129 29.762 0.144 0.000 1.411 320 H HN 0.381 nan 8.280 nan 0.000 0.556 321 Q N 1.504 121.488 119.800 0.306 0.000 2.700 321 Q HA 0.248 4.588 4.340 0.001 0.000 0.249 321 Q C -0.521 175.680 176.000 0.334 0.000 1.033 321 Q CA -0.171 55.780 55.803 0.247 0.000 0.804 321 Q CB 1.210 30.041 28.738 0.154 0.000 1.164 321 Q HN 0.052 nan 8.270 nan 0.000 0.500 322 T N 1.957 116.708 114.554 0.329 0.000 2.799 322 T HA 0.547 4.897 4.350 0.001 0.000 0.286 322 T C -0.176 174.721 174.700 0.328 0.000 0.973 322 T CA -0.352 61.974 62.100 0.378 0.000 1.035 322 T CB 0.977 70.067 68.868 0.370 0.000 0.932 322 T HN 0.345 nan 8.240 nan 0.000 0.469 323 L N 5.240 126.609 121.223 0.243 0.000 2.313 323 L HA 0.722 5.062 4.340 0.001 0.000 0.283 323 L C -1.324 175.568 176.870 0.037 0.000 1.013 323 L CA -0.757 54.104 54.840 0.035 0.000 0.816 323 L CB 0.656 42.754 42.059 0.066 0.000 1.236 323 L HN 0.816 nan 8.230 nan 0.000 0.419 324 Y N 2.819 123.017 120.300 -0.169 0.000 2.656 324 Y HA 0.833 5.383 4.550 0.001 0.000 0.334 324 Y C -0.943 174.844 175.900 -0.189 0.000 1.179 324 Y CA -1.274 56.709 58.100 -0.194 0.000 1.050 324 Y CB 0.983 39.250 38.460 -0.321 0.000 1.308 324 Y HN 0.545 nan 8.280 nan 0.000 0.456 325 A N 2.418 125.283 122.820 0.075 0.000 2.306 325 A HA 0.548 4.868 4.320 0.001 0.000 0.314 325 A C 0.357 178.011 177.584 0.116 0.000 1.164 325 A CA -0.938 51.117 52.037 0.029 0.000 0.822 325 A CB 0.883 19.912 19.000 0.049 0.000 1.130 325 A HN 1.034 nan 8.150 nan 0.000 0.496 326 M N 0.423 120.055 119.600 0.054 0.000 2.288 326 M HA -0.075 4.405 4.480 0.001 0.000 0.266 326 M C 1.190 177.610 176.300 0.199 0.000 1.072 326 M CA 1.477 56.849 55.300 0.120 0.000 1.132 326 M CB -0.231 32.391 32.600 0.037 0.000 1.386 326 M HN 1.026 nan 8.290 nan 0.000 0.432 327 D N 0.669 121.148 120.400 0.132 0.000 2.144 327 D HA -0.189 4.452 4.640 0.001 0.000 0.199 327 D C 1.382 177.783 176.300 0.168 0.000 0.984 327 D CA 1.242 55.320 54.000 0.129 0.000 0.834 327 D CB 0.179 41.020 40.800 0.070 0.000 0.955 327 D HN 0.185 nan 8.370 nan 0.000 0.465 328 D N -0.782 119.727 120.400 0.181 0.000 2.144 328 D HA -0.160 4.481 4.640 0.001 0.000 0.199 328 D C 1.611 178.066 176.300 0.258 0.000 0.984 328 D CA 0.462 54.567 54.000 0.175 0.000 0.834 328 D CB -0.349 40.539 40.800 0.148 0.000 0.955 328 D HN 0.289 nan 8.370 nan 0.000 0.465 329 F N 1.098 121.198 119.950 0.250 0.000 2.102 329 F HA -0.140 4.388 4.527 0.001 0.000 0.298 329 F C 2.085 178.023 175.800 0.229 0.000 1.105 329 F CA 1.150 59.354 58.000 0.340 0.000 1.239 329 F CB -0.167 39.102 39.000 0.448 0.000 0.991 329 F HN -0.114 nan 8.300 nan 0.000 0.474 330 L N 0.083 121.563 121.223 0.428 0.000 2.042 330 L HA -0.222 4.118 4.340 0.001 0.000 0.210 330 L C 2.548 179.486 176.870 0.113 0.000 1.076 330 L CA 1.358 56.354 54.840 0.260 0.000 0.749 330 L CB -0.833 41.360 42.059 0.223 0.000 0.893 330 L HN 0.145 nan 8.230 nan 0.000 0.432 331 E N 0.204 120.468 120.200 0.107 0.000 2.077 331 E HA -0.197 4.153 4.350 0.001 0.000 0.193 331 E C 2.300 178.943 176.600 0.073 0.000 0.989 331 E CA 1.434 57.873 56.400 0.066 0.000 0.800 331 E CB -0.180 29.547 29.700 0.046 0.000 0.746 331 E HN 0.493 nan 8.360 nan 0.000 0.452 332 A N 1.151 124.010 122.820 0.064 0.000 1.898 332 A HA -0.224 4.096 4.320 0.001 0.000 0.216 332 A C 2.200 179.774 177.584 -0.016 0.000 1.181 332 A CA 1.802 53.889 52.037 0.084 0.000 0.620 332 A CB -0.455 18.612 19.000 0.112 0.000 0.819 332 A HN 0.164 nan 8.150 nan 0.000 0.442 333 Q N 0.174 119.865 119.800 -0.181 0.000 2.050 333 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 333 Q C 2.023 177.983 176.000 -0.067 0.000 0.980 333 Q CA 2.449 58.117 55.803 -0.225 0.000 0.840 333 Q CB -0.683 27.877 28.738 -0.296 0.000 0.898 333 Q HN 0.520 nan 8.270 nan 0.000 0.424 334 A N -0.353 122.470 122.820 0.006 0.000 1.933 334 A HA -0.156 4.164 4.320 0.001 0.000 0.218 334 A C 2.131 179.776 177.584 0.102 0.000 1.175 334 A CA 1.379 53.444 52.037 0.046 0.000 0.628 334 A CB -1.063 17.971 19.000 0.058 0.000 0.814 334 A HN 0.625 nan 8.150 nan 0.000 0.444 335 F N -0.294 119.611 119.950 -0.075 0.000 2.146 335 F HA -0.091 4.437 4.527 0.001 0.000 0.298 335 F C 2.047 177.782 175.800 -0.107 0.000 1.096 335 F CA 1.038 58.984 58.000 -0.090 0.000 1.275 335 F CB 0.004 38.954 39.000 -0.084 0.000 1.008 335 F HN 0.197 nan 8.300 nan 0.000 0.480 336 L N 0.260 121.402 121.223 -0.134 0.000 1.994 336 L HA -0.277 4.063 4.340 0.001 0.000 0.208 336 L C 2.440 179.203 176.870 -0.179 0.000 1.071 336 L CA 1.642 56.336 54.840 -0.244 0.000 0.745 336 L CB -0.556 41.380 42.059 -0.205 0.000 0.892 336 L HN 0.252 nan 8.230 nan 0.000 0.431 337 Q N -0.687 119.050 119.800 -0.105 0.000 2.061 337 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 337 Q C 2.248 178.213 176.000 -0.060 0.000 0.984 337 Q CA 1.875 57.636 55.803 -0.070 0.000 0.846 337 Q CB -0.287 28.426 28.738 -0.041 0.000 0.902 337 Q HN 0.649 nan 8.270 nan 0.000 0.421 338 A N 0.838 123.629 122.820 -0.049 0.000 1.877 338 A HA -0.181 4.139 4.320 0.001 0.000 0.216 338 A C 2.096 179.629 177.584 -0.085 0.000 1.186 338 A CA 1.214 53.227 52.037 -0.040 0.000 0.620 338 A CB -0.772 18.232 19.000 0.007 0.000 0.822 338 A HN 0.296 nan 8.150 nan 0.000 0.443 339 L N -0.310 120.799 121.223 -0.190 0.000 2.012 339 L HA -0.186 4.154 4.340 0.001 0.000 0.210 339 L C 2.737 179.616 176.870 0.016 0.000 1.073 339 L CA 1.709 56.428 54.840 -0.200 0.000 0.748 339 L CB -0.572 41.250 42.059 -0.395 0.000 0.891 339 L HN 0.467 nan 8.230 nan 0.000 0.431 340 V N -1.751 118.141 119.914 -0.037 0.000 2.548 340 V HA -0.193 3.927 4.120 0.001 0.000 0.249 340 V C 2.290 178.395 176.094 0.018 0.000 1.055 340 V CA 1.425 63.724 62.300 -0.002 0.000 1.065 340 V CB -0.431 31.370 31.823 -0.037 0.000 0.681 340 V HN 0.368 nan 8.190 nan 0.000 0.462 341 K N 0.201 120.605 120.400 0.007 0.000 2.209 341 K HA -0.108 4.213 4.320 0.001 0.000 0.204 341 K C 2.204 178.831 176.600 0.045 0.000 1.048 341 K CA 1.660 57.956 56.287 0.016 0.000 0.940 341 K CB -0.152 32.350 32.500 0.004 0.000 0.729 341 K HN 0.495 nan 8.250 nan 0.000 0.451 342 K N 0.400 120.851 120.400 0.086 0.000 2.379 342 K HA 0.127 4.447 4.320 0.001 0.000 0.194 342 K C -0.240 176.478 176.600 0.197 0.000 1.031 342 K CA -0.076 56.303 56.287 0.153 0.000 1.037 342 K CB 0.392 32.999 32.500 0.177 0.000 0.824 342 K HN -0.020 nan 8.250 nan 0.000 0.516 343 L N 2.922 124.238 121.223 0.154 0.000 2.361 343 L HA 0.117 4.457 4.340 0.001 0.000 0.278 343 L C -0.536 176.330 176.870 -0.007 0.000 1.113 343 L CA -0.194 54.660 54.840 0.023 0.000 0.849 343 L CB 0.490 42.547 42.059 -0.004 0.000 1.155 343 L HN 0.289 nan 8.230 nan 0.000 0.452 344 D N 0.929 121.304 120.400 -0.041 0.000 2.759 344 D HA 0.207 4.847 4.640 0.001 0.000 0.321 344 D C 0.542 176.812 176.300 -0.050 0.000 1.267 344 D CA -0.906 53.078 54.000 -0.028 0.000 0.933 344 D CB 0.599 41.395 40.800 -0.006 0.000 1.431 344 D HN 0.025 nan 8.370 nan 0.000 0.504 345 R N 0.219 120.700 120.500 -0.032 0.000 2.117 345 R HA -0.079 4.261 4.340 0.001 0.000 0.243 345 R C 1.607 177.876 176.300 -0.051 0.000 1.143 345 R CA 2.253 58.331 56.100 -0.036 0.000 0.968 345 R CB -1.003 29.285 30.300 -0.019 0.000 0.863 345 R HN 0.387 nan 8.270 nan 0.000 0.444 346 S N -0.802 114.870 115.700 -0.046 0.000 2.345 346 S HA -0.125 4.345 4.470 0.001 0.000 0.220 346 S C 1.771 176.322 174.600 -0.083 0.000 1.031 346 S CA 1.793 59.962 58.200 -0.052 0.000 0.996 346 S CB -0.400 62.781 63.200 -0.032 0.000 0.882 346 S HN 0.767 nan 8.310 nan 0.000 0.445 347 T N 0.590 115.081 114.554 -0.105 0.000 2.857 347 T HA -0.019 4.331 4.350 0.001 0.000 0.266 347 T C 1.930 176.444 174.700 -0.310 0.000 1.048 347 T CA 1.196 63.181 62.100 -0.192 0.000 1.139 347 T CB -0.751 67.997 68.868 -0.199 0.000 0.874 347 T HN 0.350 nan 8.240 nan 0.000 0.455 348 V N 0.462 120.224 119.914 -0.253 0.000 2.719 348 V HA -0.002 4.119 4.120 0.001 0.000 0.252 348 V C 1.884 177.883 176.094 -0.159 0.000 1.065 348 V CA 1.626 63.787 62.300 -0.232 0.000 1.086 348 V CB -0.748 30.975 31.823 -0.168 0.000 0.700 348 V HN 0.123 nan 8.190 nan 0.000 0.467 349 D N 0.507 120.835 120.400 -0.121 0.000 2.144 349 D HA -0.086 4.555 4.640 0.001 0.000 0.199 349 D C 2.056 178.295 176.300 -0.102 0.000 0.984 349 D CA 1.616 55.562 54.000 -0.090 0.000 0.834 349 D CB -0.179 40.585 40.800 -0.061 0.000 0.955 349 D HN 0.473 nan 8.370 nan 0.000 0.465 350 L N 0.269 121.420 121.223 -0.120 0.000 2.109 350 L HA -0.058 4.283 4.340 0.001 0.000 0.207 350 L C 2.182 178.992 176.870 -0.100 0.000 1.086 350 L CA 0.646 55.423 54.840 -0.106 0.000 0.760 350 L CB -0.078 41.923 42.059 -0.097 0.000 0.910 350 L HN 0.033 nan 8.230 nan 0.000 0.437 351 I N -0.007 120.467 120.570 -0.159 0.000 2.179 351 I HA -0.326 3.845 4.170 0.001 0.000 0.242 351 I C 1.709 177.701 176.117 -0.209 0.000 1.088 351 I CA 1.474 62.684 61.300 -0.149 0.000 1.357 351 I CB -0.154 37.725 38.000 -0.201 0.000 1.051 351 I HN 0.145 nan 8.210 nan 0.000 0.409 352 K N -0.126 120.109 120.400 -0.276 0.000 2.504 352 K HA -0.016 4.304 4.320 0.001 0.000 0.199 352 K C 0.074 176.167 176.600 -0.844 0.000 1.028 352 K CA -0.132 55.818 56.287 -0.561 0.000 1.164 352 K CB -0.329 32.033 32.500 -0.230 0.000 0.877 352 K HN 0.191 nan 8.250 nan 0.000 0.508 353 H N 0.850 119.568 119.070 -0.588 0.000 3.289 353 H HA -0.015 4.541 4.556 0.001 0.000 0.248 353 H C -0.830 174.261 175.328 -0.396 0.000 1.175 353 H CA 0.243 56.062 56.048 -0.382 0.000 1.496 353 H CB -0.371 29.281 29.762 -0.184 0.000 1.571 353 H HN -0.036 nan 8.280 nan 0.000 0.495 354 Y N 0.000 120.141 120.300 -0.265 0.000 2.660 354 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 354 Y CA 0.000 57.947 58.100 -0.255 0.000 1.940 354 Y CB 0.000 38.396 38.460 -0.106 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758