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 3m16_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSAXAKNKL EALKAXTTVV ADTGDIEAIK QFKPVDATTN PSLILKAAKL DATA SEQUENCE ANYQHLIEEA IDWALQIKGN XKNSQTTLEN VGDKLAVNIG CEVLTSIPGV DATA SEQUENCE ISTEVDARLS FDTQATVAKA RKLIRLYQDA GIDSDRILIK IASTWEGIQA DATA SEQUENCE AKILEAEGIH CNLTLLFHFA QAQACAEAGT TLISPFVGRI LDWYKANSGQ DATA SEQUENCE SEYSASEDPG VVSVTEIYNF YKSHGFKTIV XGASFRNTGE IEELAGCDRL DATA SEQUENCE TISPELLAQL EADTSPLEQK LFPIKETKDT PELLTEASFR WAXNNDPXAH DATA SEQUENCE DKLADGIRRF AADQVTLESX LSKKISQR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.914 174.900 0.024 0.000 0.946 0 G CA 0.000 45.112 45.100 0.020 0.000 0.502 6 K N -1.575 118.826 120.400 0.001 0.000 4.172 6 K HA -0.130 4.189 4.320 -0.001 0.000 0.452 6 K C -0.489 176.112 176.600 0.003 0.000 0.345 6 K CA 2.729 59.017 56.287 0.002 0.000 1.972 6 K CB -1.846 30.656 32.500 0.003 0.000 0.527 6 K HN 2.078 nan 8.250 nan 0.000 0.498 7 N N -1.193 117.508 118.700 0.002 0.000 4.173 7 N HA 0.204 4.943 4.740 -0.001 0.000 0.218 7 N C 0.062 175.570 175.510 -0.005 0.000 1.312 7 N CA 0.044 53.095 53.050 0.001 0.000 0.834 7 N CB 0.144 38.637 38.487 0.010 0.000 1.467 7 N HN 0.002 nan 8.380 nan 0.000 0.468 8 K N -0.171 120.223 120.400 -0.011 0.000 2.057 8 K HA 0.068 4.388 4.320 -0.001 0.000 0.207 8 K C 1.468 178.050 176.600 -0.031 0.000 1.049 8 K CA 1.202 57.473 56.287 -0.027 0.000 0.931 8 K CB -0.278 32.199 32.500 -0.038 0.000 0.714 8 K HN 0.470 nan 8.250 nan 0.000 0.440 9 L N 1.329 122.542 121.223 -0.016 0.000 1.971 9 L HA -0.275 4.064 4.340 -0.001 0.000 0.215 9 L C 2.269 179.137 176.870 -0.002 0.000 1.072 9 L CA 1.663 56.499 54.840 -0.008 0.000 0.758 9 L CB -0.252 41.831 42.059 0.042 0.000 0.889 9 L HN 0.285 nan 8.230 nan 0.000 0.433 10 E N -0.044 120.161 120.200 0.009 0.000 2.085 10 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 10 E C 2.114 178.710 176.600 -0.008 0.000 0.994 10 E CA 1.348 57.752 56.400 0.006 0.000 0.801 10 E CB -0.361 29.345 29.700 0.009 0.000 0.743 10 E HN 0.597 nan 8.360 nan 0.000 0.453 11 A N 1.341 124.152 122.820 -0.015 0.000 1.883 11 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 11 A C 2.285 179.846 177.584 -0.037 0.000 1.186 11 A CA 1.594 53.617 52.037 -0.023 0.000 0.624 11 A CB -0.740 18.244 19.000 -0.026 0.000 0.822 11 A HN 0.259 nan 8.150 nan 0.000 0.444 12 L N -0.238 120.956 121.223 -0.048 0.000 2.083 12 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 12 L C 2.111 178.950 176.870 -0.052 0.000 1.083 12 L CA 2.248 57.049 54.840 -0.065 0.000 0.752 12 L CB -0.579 41.430 42.059 -0.083 0.000 0.899 12 L HN 0.355 nan 8.230 nan 0.000 0.433 13 K N -0.196 120.184 120.400 -0.033 0.000 2.362 13 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 13 K C 0.922 177.511 176.600 -0.019 0.000 1.045 13 K CA 0.674 56.949 56.287 -0.020 0.000 0.936 13 K CB -0.258 32.239 32.500 -0.004 0.000 0.747 13 K HN 0.526 nan 8.250 nan 0.000 0.467 17 T N 2.817 117.368 114.554 -0.005 0.000 2.769 17 T HA 0.354 4.703 4.350 -0.001 0.000 0.293 17 T C 0.483 175.183 174.700 -0.000 0.000 0.931 17 T CA -0.319 61.782 62.100 0.001 0.000 1.139 17 T CB 0.234 69.108 68.868 0.011 0.000 0.881 17 T HN 0.375 nan 8.240 nan 0.000 0.532 18 V N 4.961 124.872 119.914 -0.004 0.000 2.509 18 V HA 0.381 4.500 4.120 -0.001 0.000 0.284 18 V C 0.166 176.262 176.094 0.003 0.000 1.047 18 V CA -0.518 61.776 62.300 -0.010 0.000 0.952 18 V CB 1.550 33.361 31.823 -0.021 0.000 0.988 18 V HN 0.672 nan 8.190 nan 0.000 0.469 19 V N 3.853 123.770 119.914 0.004 0.000 2.588 19 V HA 0.652 4.771 4.120 -0.001 0.000 0.304 19 V C 0.311 176.407 176.094 0.003 0.000 1.042 19 V CA -0.851 61.457 62.300 0.014 0.000 0.877 19 V CB 1.856 33.695 31.823 0.027 0.000 0.996 19 V HN 0.971 nan 8.190 nan 0.000 0.425 20 A N 2.440 125.265 122.820 0.009 0.000 2.404 20 A HA 0.372 4.692 4.320 -0.001 0.000 0.273 20 A C 0.129 177.721 177.584 0.013 0.000 1.144 20 A CA -0.061 51.975 52.037 -0.002 0.000 0.806 20 A CB -0.043 18.977 19.000 0.034 0.000 1.080 20 A HN 0.814 nan 8.150 nan 0.000 0.509 21 D N 2.087 122.487 120.400 0.000 0.000 2.558 21 D HA 0.398 5.037 4.640 -0.001 0.000 0.221 21 D C -0.120 176.191 176.300 0.018 0.000 1.143 21 D CA 0.772 54.779 54.000 0.012 0.000 1.010 21 D CB -0.035 40.766 40.800 0.001 0.000 1.068 21 D HN 0.503 nan 8.370 nan 0.000 0.511 22 T N -0.397 114.179 114.554 0.037 0.000 2.830 22 T HA 0.504 4.853 4.350 -0.001 0.000 0.322 22 T C 0.758 175.502 174.700 0.073 0.000 1.501 22 T CA -0.341 61.790 62.100 0.051 0.000 1.036 22 T CB 1.060 69.960 68.868 0.053 0.000 1.379 22 T HN 0.045 nan 8.240 nan 0.000 0.493 23 G N 1.004 109.859 108.800 0.090 0.000 3.088 23 G HA2 0.217 4.176 3.960 -0.001 0.000 0.217 23 G HA3 0.217 4.176 3.960 -0.001 0.000 0.217 23 G C 0.025 175.059 174.900 0.224 0.000 1.159 23 G CA 0.061 45.248 45.100 0.146 0.000 0.760 23 G HN 0.667 nan 8.290 nan 0.000 0.550 24 D N 0.524 121.000 120.400 0.126 0.000 2.329 24 D HA 0.263 4.903 4.640 -0.001 0.000 0.232 24 D C 1.750 178.109 176.300 0.098 0.000 1.088 24 D CA -0.873 53.159 54.000 0.053 0.000 0.835 24 D CB 1.045 41.803 40.800 -0.069 0.000 1.078 24 D HN 0.050 nan 8.370 nan 0.000 0.495 25 I N 2.143 122.810 120.570 0.161 0.000 2.248 25 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 25 I C 1.819 177.979 176.117 0.072 0.000 1.107 25 I CA 1.080 62.459 61.300 0.132 0.000 1.373 25 I CB -0.523 37.573 38.000 0.159 0.000 1.055 25 I HN 0.289 nan 8.210 nan 0.000 0.418 26 E N 1.584 121.802 120.200 0.031 0.000 2.070 26 E HA -0.268 4.082 4.350 -0.001 0.000 0.197 26 E C 2.450 179.063 176.600 0.021 0.000 1.004 26 E CA 1.909 58.313 56.400 0.005 0.000 0.805 26 E CB -0.683 29.002 29.700 -0.025 0.000 0.744 26 E HN 0.671 nan 8.360 nan 0.000 0.451 27 A N 0.678 123.544 122.820 0.078 0.000 1.898 27 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 27 A C 2.294 180.019 177.584 0.236 0.000 1.181 27 A CA 1.253 53.410 52.037 0.199 0.000 0.620 27 A CB -0.545 18.595 19.000 0.232 0.000 0.819 27 A HN 0.150 nan 8.150 nan 0.000 0.442 28 I N 0.055 120.718 120.570 0.155 0.000 2.163 28 I HA -0.247 3.922 4.170 -0.001 0.000 0.243 28 I C 2.374 178.543 176.117 0.088 0.000 1.085 28 I CA 1.710 63.092 61.300 0.136 0.000 1.347 28 I CB -0.319 37.742 38.000 0.101 0.000 1.044 28 I HN 0.246 nan 8.210 nan 0.000 0.408 29 K N -0.266 120.160 120.400 0.043 0.000 2.032 29 K HA -0.263 4.056 4.320 -0.001 0.000 0.209 29 K C 2.208 178.772 176.600 -0.061 0.000 1.048 29 K CA 1.654 57.940 56.287 -0.000 0.000 0.927 29 K CB -0.255 32.242 32.500 -0.006 0.000 0.712 29 K HN 0.383 nan 8.250 nan 0.000 0.441 30 Q N -0.534 119.179 119.800 -0.145 0.000 2.124 30 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 30 Q C 1.180 176.893 176.000 -0.478 0.000 0.977 30 Q CA 1.521 57.096 55.803 -0.379 0.000 0.850 30 Q CB 0.164 28.534 28.738 -0.613 0.000 0.901 30 Q HN 0.254 nan 8.270 nan 0.000 0.429 31 F N -0.281 119.669 119.950 0.001 0.000 2.720 31 F HA 0.278 4.805 4.527 -0.001 0.000 0.301 31 F C 0.038 175.837 175.800 -0.001 0.000 1.103 31 F CA -0.183 57.816 58.000 -0.002 0.000 1.291 31 F CB 0.517 39.516 39.000 -0.002 0.000 1.086 31 F HN -0.190 nan 8.300 nan 0.000 0.592 32 K N 0.926 121.407 120.400 0.135 0.000 3.689 32 K HA -0.180 4.139 4.320 -0.001 0.000 0.276 32 K C -2.654 173.996 176.600 0.085 0.000 0.932 32 K CA 0.043 56.379 56.287 0.082 0.000 0.758 32 K CB -1.533 30.994 32.500 0.044 0.000 1.500 32 K HN 0.205 nan 8.250 nan 0.000 0.448 33 P HA 0.057 nan 4.420 nan 0.000 0.276 33 P C 0.657 177.981 177.300 0.041 0.000 1.261 33 P CA -0.463 62.674 63.100 0.061 0.000 0.800 33 P CB 1.489 33.225 31.700 0.060 0.000 1.066 34 V N -1.255 118.676 119.914 0.027 0.000 2.575 34 V HA 0.119 4.238 4.120 -0.001 0.000 0.242 34 V C 0.284 176.387 176.094 0.015 0.000 1.045 34 V CA 1.325 63.636 62.300 0.019 0.000 1.065 34 V CB -0.437 31.393 31.823 0.013 0.000 0.717 34 V HN 0.311 nan 8.190 nan 0.000 0.467 35 D N 0.265 120.675 120.400 0.016 0.000 2.494 35 D HA 0.825 5.464 4.640 -0.001 0.000 0.259 35 D C -0.279 176.034 176.300 0.021 0.000 1.109 35 D CA 0.450 54.458 54.000 0.013 0.000 1.040 35 D CB 1.875 42.682 40.800 0.011 0.000 1.175 35 D HN 0.601 nan 8.370 nan 0.000 0.584 36 A N -0.456 122.376 122.820 0.020 0.000 2.566 36 A HA 0.779 5.098 4.320 -0.001 0.000 0.292 36 A C -0.833 176.767 177.584 0.027 0.000 1.112 36 A CA -0.620 51.434 52.037 0.029 0.000 0.707 36 A CB 1.621 20.645 19.000 0.040 0.000 1.302 36 A HN 0.520 nan 8.150 nan 0.000 0.409 37 T N -1.204 113.370 114.554 0.033 0.000 2.900 37 T HA 0.812 5.161 4.350 -0.001 0.000 0.295 37 T C -0.180 174.541 174.700 0.035 0.000 1.044 37 T CA 0.013 62.134 62.100 0.035 0.000 0.995 37 T CB 1.450 70.345 68.868 0.045 0.000 1.072 37 T HN 1.673 nan 8.240 nan 0.000 0.473 38 T N -0.497 114.071 114.554 0.023 0.000 2.864 38 T HA 0.869 5.218 4.350 -0.001 0.000 0.289 38 T C -0.972 173.706 174.700 -0.037 0.000 1.082 38 T CA -0.870 61.235 62.100 0.009 0.000 1.009 38 T CB 1.688 70.561 68.868 0.009 0.000 1.234 38 T HN 1.099 nan 8.240 nan 0.000 0.526 39 N N -1.731 116.913 118.700 -0.092 0.000 3.020 39 N HA 0.482 5.221 4.740 -0.001 0.000 0.248 39 N C -2.838 172.484 175.510 -0.313 0.000 1.480 39 N CA -1.695 51.177 53.050 -0.296 0.000 0.874 39 N CB 0.568 38.829 38.487 -0.378 0.000 1.433 39 N HN 0.244 nan 8.380 nan 0.000 0.530 40 P HA -0.194 nan 4.420 nan 0.000 0.216 40 P C 0.667 177.930 177.300 -0.061 0.000 1.154 40 P CA 1.978 64.920 63.100 -0.264 0.000 0.865 40 P CB 0.076 31.603 31.700 -0.289 0.000 0.789 41 S N -0.746 114.979 115.700 0.042 0.000 2.368 41 S HA -0.064 4.405 4.470 -0.001 0.000 0.224 41 S C 1.897 176.545 174.600 0.080 0.000 1.029 41 S CA 1.011 59.298 58.200 0.146 0.000 0.988 41 S CB -1.148 62.211 63.200 0.265 0.000 0.838 41 S HN 0.130 nan 8.310 nan 0.000 0.462 42 L N 0.517 121.774 121.223 0.056 0.000 2.201 42 L HA -0.005 4.335 4.340 -0.001 0.000 0.212 42 L C 2.090 178.985 176.870 0.042 0.000 1.105 42 L CA 0.802 55.671 54.840 0.049 0.000 0.775 42 L CB -0.442 41.644 42.059 0.044 0.000 0.913 42 L HN 0.272 nan 8.230 nan 0.000 0.440 43 I N -0.962 119.616 120.570 0.014 0.000 2.277 43 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 43 I C 2.313 178.451 176.117 0.035 0.000 1.094 43 I CA 0.681 61.992 61.300 0.018 0.000 1.393 43 I CB -0.104 37.881 38.000 -0.024 0.000 1.078 43 I HN 0.126 nan 8.210 nan 0.000 0.417 44 L N 1.166 122.407 121.223 0.030 0.000 2.013 44 L HA -0.289 4.050 4.340 -0.001 0.000 0.212 44 L C 2.464 179.362 176.870 0.048 0.000 1.073 44 L CA 2.031 56.895 54.840 0.040 0.000 0.753 44 L CB -0.680 41.408 42.059 0.048 0.000 0.890 44 L HN 0.143 nan 8.230 nan 0.000 0.432 45 K N -0.937 119.493 120.400 0.050 0.000 2.009 45 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 45 K C 2.008 178.633 176.600 0.043 0.000 1.049 45 K CA 1.586 57.899 56.287 0.044 0.000 0.929 45 K CB -0.373 32.153 32.500 0.043 0.000 0.714 45 K HN 0.441 nan 8.250 nan 0.000 0.440 46 A N 0.948 123.809 122.820 0.068 0.000 1.940 46 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 46 A C 2.318 180.005 177.584 0.172 0.000 1.176 46 A CA 1.895 53.998 52.037 0.110 0.000 0.631 46 A CB -0.888 18.254 19.000 0.237 0.000 0.814 46 A HN 0.520 nan 8.150 nan 0.000 0.446 47 A N -0.258 122.644 122.820 0.136 0.000 2.024 47 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 47 A C 1.971 179.604 177.584 0.082 0.000 1.164 47 A CA 1.832 53.935 52.037 0.110 0.000 0.643 47 A CB -0.407 18.628 19.000 0.059 0.000 0.806 47 A HN 0.568 nan 8.150 nan 0.000 0.451 48 K N -0.709 119.724 120.400 0.054 0.000 2.486 48 K HA 0.185 4.504 4.320 -0.001 0.000 0.194 48 K C -0.259 176.351 176.600 0.017 0.000 1.033 48 K CA -0.097 56.210 56.287 0.033 0.000 1.004 48 K CB -0.196 32.318 32.500 0.023 0.000 0.798 48 K HN 0.432 nan 8.250 nan 0.000 0.495 49 L N 0.643 121.865 121.223 -0.001 0.000 2.410 49 L HA 0.035 4.374 4.340 -0.001 0.000 0.273 49 L C 1.511 178.388 176.870 0.011 0.000 1.152 49 L CA -0.455 54.346 54.840 -0.065 0.000 0.855 49 L CB 1.032 42.913 42.059 -0.297 0.000 1.129 49 L HN 0.113 nan 8.230 nan 0.000 0.463 50 A N 3.161 125.985 122.820 0.006 0.000 1.873 50 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 50 A C 1.764 179.409 177.584 0.101 0.000 1.193 50 A CA 2.220 54.285 52.037 0.046 0.000 0.629 50 A CB -0.619 18.397 19.000 0.028 0.000 0.826 50 A HN 0.906 nan 8.150 nan 0.000 0.447 51 N N -1.569 117.186 118.700 0.091 0.000 2.573 51 N HA -0.077 4.662 4.740 -0.001 0.000 0.187 51 N C 0.764 176.537 175.510 0.438 0.000 1.107 51 N CA 0.933 54.105 53.050 0.203 0.000 0.918 51 N CB -0.218 38.348 38.487 0.132 0.000 0.966 51 N HN 0.578 nan 8.380 nan 0.000 0.448 52 Y N 0.754 121.095 120.300 0.068 0.000 2.458 52 Y HA 0.217 4.766 4.550 -0.001 0.000 0.254 52 Y C 1.709 177.548 175.900 -0.102 0.000 1.120 52 Y CA -0.117 57.955 58.100 -0.046 0.000 1.282 52 Y CB 0.143 38.576 38.460 -0.044 0.000 1.109 52 Y HN -0.004 nan 8.280 nan 0.000 0.526 53 Q N -0.191 119.701 119.800 0.153 0.000 2.152 53 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 53 Q C 2.076 178.110 176.000 0.057 0.000 0.985 53 Q CA 2.133 57.989 55.803 0.087 0.000 0.863 53 Q CB -0.910 27.886 28.738 0.097 0.000 0.904 53 Q HN 0.837 nan 8.270 nan 0.000 0.422 54 H N -0.522 118.582 119.070 0.057 0.000 2.390 54 H HA -0.098 4.457 4.556 -0.001 0.000 0.298 54 H C 1.932 177.264 175.328 0.007 0.000 1.106 54 H CA 1.568 57.635 56.048 0.031 0.000 1.297 54 H CB -0.667 29.114 29.762 0.031 0.000 1.375 54 H HN 0.165 nan 8.280 nan 0.000 0.509 55 L N -0.202 120.658 121.223 -0.605 0.000 2.141 55 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 55 L C 2.453 179.205 176.870 -0.197 0.000 1.094 55 L CA 0.952 55.518 54.840 -0.457 0.000 0.763 55 L CB -0.315 41.397 42.059 -0.578 0.000 0.908 55 L HN 0.329 nan 8.230 nan 0.000 0.437 56 I N -0.723 119.776 120.570 -0.118 0.000 2.202 56 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 56 I C 2.589 178.698 176.117 -0.013 0.000 1.091 56 I CA 0.976 62.248 61.300 -0.048 0.000 1.368 56 I CB -0.244 37.749 38.000 -0.012 0.000 1.058 56 I HN 0.217 nan 8.210 nan 0.000 0.410 57 E N 1.040 121.243 120.200 0.004 0.000 2.012 57 E HA -0.252 4.098 4.350 -0.001 0.000 0.197 57 E C 2.008 178.633 176.600 0.041 0.000 1.007 57 E CA 1.412 57.831 56.400 0.032 0.000 0.816 57 E CB -0.609 29.121 29.700 0.050 0.000 0.762 57 E HN 0.512 nan 8.360 nan 0.000 0.451 58 E N 0.584 120.807 120.200 0.038 0.000 2.352 58 E HA -0.211 4.139 4.350 -0.001 0.000 0.203 58 E C 1.714 178.357 176.600 0.071 0.000 1.024 58 E CA 1.013 57.445 56.400 0.054 0.000 0.842 58 E CB -0.096 29.626 29.700 0.037 0.000 0.753 58 E HN 0.255 nan 8.360 nan 0.000 0.508 59 A N 0.481 123.325 122.820 0.040 0.000 1.887 59 A HA -0.013 4.307 4.320 -0.001 0.000 0.212 59 A C 2.074 179.754 177.584 0.159 0.000 1.198 59 A CA 0.425 52.503 52.037 0.068 0.000 0.628 59 A CB -0.174 18.819 19.000 -0.012 0.000 0.847 59 A HN 0.094 nan 8.150 nan 0.000 0.449 60 I N 0.247 120.874 120.570 0.095 0.000 2.142 60 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 60 I C 1.921 178.087 176.117 0.080 0.000 1.078 60 I CA 1.301 62.651 61.300 0.082 0.000 1.343 60 I CB -0.643 37.384 38.000 0.046 0.000 1.046 60 I HN 0.225 nan 8.210 nan 0.000 0.405 61 D N 0.505 120.952 120.400 0.078 0.000 2.327 61 D HA -0.306 4.333 4.640 -0.001 0.000 0.205 61 D C 1.507 177.859 176.300 0.087 0.000 1.036 61 D CA 1.742 55.783 54.000 0.068 0.000 0.897 61 D CB -0.932 39.915 40.800 0.078 0.000 1.117 61 D HN 0.474 nan 8.370 nan 0.000 0.471 62 W N 1.741 123.028 121.300 -0.023 0.000 2.257 62 W HA -0.369 4.291 4.660 -0.001 0.000 0.325 62 W C 2.446 178.949 176.519 -0.028 0.000 1.296 62 W CA 3.372 60.700 57.345 -0.028 0.000 1.297 62 W CB -0.537 28.899 29.460 -0.039 0.000 1.131 62 W HN 0.098 nan 8.180 nan 0.000 0.492 63 A N -0.529 122.377 122.820 0.144 0.000 1.883 63 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 63 A C 1.875 179.287 177.584 -0.285 0.000 1.186 63 A CA 2.021 53.993 52.037 -0.108 0.000 0.624 63 A CB -0.993 18.089 19.000 0.135 0.000 0.822 63 A HN 0.347 nan 8.150 nan 0.000 0.444 64 L N -0.539 120.593 121.223 -0.151 0.000 2.022 64 L HA -0.098 4.241 4.340 -0.001 0.000 0.204 64 L C 2.673 179.438 176.870 -0.175 0.000 1.076 64 L CA 2.000 56.762 54.840 -0.131 0.000 0.749 64 L CB -1.473 40.550 42.059 -0.060 0.000 0.903 64 L HN 0.460 nan 8.230 nan 0.000 0.439 65 Q N -0.780 118.925 119.800 -0.159 0.000 2.173 65 Q HA -0.249 4.091 4.340 -0.001 0.000 0.208 65 Q C 2.297 178.154 176.000 -0.238 0.000 0.989 65 Q CA 1.515 57.225 55.803 -0.155 0.000 0.872 65 Q CB -0.161 28.518 28.738 -0.098 0.000 0.909 65 Q HN 0.453 nan 8.270 nan 0.000 0.420 66 I N 0.415 120.723 120.570 -0.437 0.000 2.202 66 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 66 I C 0.707 176.613 176.117 -0.351 0.000 1.091 66 I CA 1.036 62.035 61.300 -0.502 0.000 1.368 66 I CB 0.068 37.486 38.000 -0.969 0.000 1.058 66 I HN 0.035 nan 8.210 nan 0.000 0.410 67 K N 1.614 121.805 120.400 -0.349 0.000 2.363 67 K HA 0.185 4.504 4.320 -0.001 0.000 0.240 67 K C 1.013 177.523 176.600 -0.150 0.000 1.169 67 K CA -0.082 56.072 56.287 -0.221 0.000 1.131 67 K CB 0.376 32.754 32.500 -0.203 0.000 1.771 67 K HN 0.200 nan 8.250 nan 0.000 0.380 68 G N 2.158 110.882 108.800 -0.128 0.000 2.513 68 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.219 68 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.219 68 G C 0.627 175.486 174.900 -0.069 0.000 1.160 68 G CA 0.874 45.921 45.100 -0.088 0.000 0.767 68 G HN 0.580 nan 8.290 nan 0.000 0.571 72 N N 3.702 122.394 118.700 -0.012 0.000 2.564 72 N HA 0.078 4.817 4.740 -0.001 0.000 0.248 72 N C 0.018 175.528 175.510 0.000 0.000 0.986 72 N CA -0.703 52.344 53.050 -0.005 0.000 0.921 72 N CB 1.929 40.414 38.487 -0.004 0.000 1.136 72 N HN 0.420 nan 8.380 nan 0.000 0.509 73 S N 1.498 117.199 115.700 0.002 0.000 2.380 73 S HA -0.212 4.257 4.470 -0.001 0.000 0.229 73 S C 1.793 176.399 174.600 0.009 0.000 1.043 73 S CA 1.638 59.841 58.200 0.005 0.000 1.038 73 S CB 0.043 63.246 63.200 0.005 0.000 0.872 73 S HN 0.493 nan 8.310 nan 0.000 0.456 74 Q N 0.072 119.878 119.800 0.010 0.000 1.961 74 Q HA 0.013 4.352 4.340 -0.001 0.000 0.197 74 Q C 2.512 178.521 176.000 0.016 0.000 0.977 74 Q CA 1.504 57.316 55.803 0.014 0.000 0.830 74 Q CB -1.443 27.304 28.738 0.014 0.000 0.896 74 Q HN 0.452 nan 8.270 nan 0.000 0.437 75 T N 0.798 115.360 114.554 0.013 0.000 2.714 75 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 75 T C 1.819 176.531 174.700 0.021 0.000 1.036 75 T CA 2.059 64.169 62.100 0.016 0.000 1.148 75 T CB -0.309 68.565 68.868 0.010 0.000 0.856 75 T HN 0.307 nan 8.240 nan 0.000 0.462 76 T N 0.686 115.248 114.554 0.014 0.000 3.014 76 T HA 0.090 4.439 4.350 -0.001 0.000 0.263 76 T C 1.761 176.481 174.700 0.032 0.000 1.078 76 T CA 0.171 62.281 62.100 0.016 0.000 1.135 76 T CB -0.230 68.636 68.868 -0.003 0.000 0.895 76 T HN 0.055 nan 8.240 nan 0.000 0.480 77 L N 1.741 122.980 121.223 0.027 0.000 2.046 77 L HA 0.037 4.376 4.340 -0.001 0.000 0.208 77 L C 2.175 179.066 176.870 0.035 0.000 1.077 77 L CA 1.896 56.754 54.840 0.029 0.000 0.747 77 L CB -0.722 41.350 42.059 0.022 0.000 0.896 77 L HN 0.335 nan 8.230 nan 0.000 0.432 78 E N -1.090 119.130 120.200 0.033 0.000 2.347 78 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 78 E C 1.623 178.251 176.600 0.047 0.000 1.008 78 E CA 0.625 57.044 56.400 0.031 0.000 0.852 78 E CB -0.021 29.695 29.700 0.026 0.000 0.783 78 E HN 0.586 nan 8.360 nan 0.000 0.505 79 N N 0.389 119.138 118.700 0.081 0.000 2.333 79 N HA -0.091 4.648 4.740 -0.001 0.000 0.178 79 N C 1.925 177.544 175.510 0.182 0.000 1.018 79 N CA 0.477 53.623 53.050 0.160 0.000 0.882 79 N CB 0.020 38.638 38.487 0.218 0.000 0.984 79 N HN 0.037 nan 8.380 nan 0.000 0.434 80 V N 1.568 121.561 119.914 0.132 0.000 2.427 80 V HA -0.060 4.059 4.120 -0.001 0.000 0.248 80 V C 2.178 178.285 176.094 0.022 0.000 1.051 80 V CA 2.120 64.482 62.300 0.103 0.000 1.048 80 V CB -0.938 30.932 31.823 0.079 0.000 0.666 80 V HN 0.263 nan 8.190 nan 0.000 0.456 81 G N -0.034 108.773 108.800 0.011 0.000 2.628 81 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.217 81 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.217 81 G C 1.212 176.076 174.900 -0.061 0.000 1.240 81 G CA 1.208 46.296 45.100 -0.020 0.000 0.792 81 G HN 0.560 nan 8.290 nan 0.000 0.593 82 D N 0.626 120.985 120.400 -0.069 0.000 2.126 82 D HA -0.143 4.496 4.640 -0.001 0.000 0.190 82 D C 2.254 178.420 176.300 -0.223 0.000 1.001 82 D CA 1.566 55.488 54.000 -0.130 0.000 0.841 82 D CB -0.357 40.375 40.800 -0.113 0.000 0.949 82 D HN 0.303 nan 8.370 nan 0.000 0.446 83 K N 0.313 120.564 120.400 -0.249 0.000 2.074 83 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 83 K C 1.968 178.396 176.600 -0.288 0.000 1.048 83 K CA 0.584 56.639 56.287 -0.387 0.000 0.926 83 K CB -0.582 31.669 32.500 -0.414 0.000 0.713 83 K HN 0.069 nan 8.250 nan 0.000 0.444 84 L N 0.323 121.438 121.223 -0.180 0.000 2.017 84 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 84 L C 2.086 178.851 176.870 -0.175 0.000 1.073 84 L CA 2.238 56.984 54.840 -0.158 0.000 0.745 84 L CB -1.184 40.818 42.059 -0.095 0.000 0.894 84 L HN 0.238 nan 8.230 nan 0.000 0.432 85 A N -1.060 121.665 122.820 -0.157 0.000 1.892 85 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 85 A C 2.288 179.761 177.584 -0.184 0.000 1.188 85 A CA 2.366 54.320 52.037 -0.139 0.000 0.631 85 A CB -1.217 17.710 19.000 -0.121 0.000 0.822 85 A HN 0.328 nan 8.150 nan 0.000 0.447 86 V N 0.812 120.532 119.914 -0.323 0.000 2.358 86 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 86 V C 2.300 178.175 176.094 -0.364 0.000 1.047 86 V CA 2.067 64.035 62.300 -0.554 0.000 1.035 86 V CB -1.051 30.262 31.823 -0.849 0.000 0.658 86 V HN 0.555 nan 8.190 nan 0.000 0.452 87 N N 0.476 118.988 118.700 -0.313 0.000 2.069 87 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 87 N C 1.737 177.113 175.510 -0.223 0.000 1.031 87 N CA 1.757 54.657 53.050 -0.250 0.000 0.852 87 N CB -0.435 37.896 38.487 -0.259 0.000 1.018 87 N HN 0.438 nan 8.380 nan 0.000 0.423 88 I N 0.486 120.917 120.570 -0.231 0.000 2.226 88 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 88 I C 2.423 178.490 176.117 -0.084 0.000 1.100 88 I CA 1.207 62.363 61.300 -0.240 0.000 1.374 88 I CB -0.664 37.233 38.000 -0.171 0.000 1.057 88 I HN 0.153 nan 8.210 nan 0.000 0.413 89 G N -0.085 108.719 108.800 0.007 0.000 2.459 89 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 89 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 89 G C 1.869 176.848 174.900 0.131 0.000 1.183 89 G CA 0.967 46.148 45.100 0.134 0.000 0.776 89 G HN 0.454 nan 8.290 nan 0.000 0.552 90 C N 0.272 119.672 119.300 0.166 0.000 2.375 90 C HA -0.117 4.342 4.460 -0.001 0.000 0.274 90 C C 2.868 177.877 174.990 0.031 0.000 1.190 90 C CA 1.637 60.720 59.018 0.107 0.000 1.775 90 C CB -0.768 26.990 27.740 0.029 0.000 2.067 90 C HN 0.534 nan 8.230 nan 0.000 0.463 91 E N -0.229 119.959 120.200 -0.020 0.000 2.072 91 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 91 E C 2.277 178.903 176.600 0.042 0.000 0.985 91 E CA 1.725 58.118 56.400 -0.012 0.000 0.801 91 E CB -0.666 28.971 29.700 -0.105 0.000 0.750 91 E HN 0.738 nan 8.360 nan 0.000 0.452 92 V N -0.065 119.880 119.914 0.051 0.000 2.427 92 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 92 V C 2.303 178.423 176.094 0.045 0.000 1.051 92 V CA 1.191 63.533 62.300 0.070 0.000 1.048 92 V CB -0.616 31.256 31.823 0.081 0.000 0.666 92 V HN 0.135 nan 8.190 nan 0.000 0.456 93 L N 1.648 122.888 121.223 0.029 0.000 2.079 93 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 93 L C 3.037 179.914 176.870 0.012 0.000 1.081 93 L CA 2.443 57.287 54.840 0.006 0.000 0.752 93 L CB -1.060 40.991 42.059 -0.013 0.000 0.896 93 L HN 0.700 nan 8.230 nan 0.000 0.433 94 T N -4.996 109.571 114.554 0.023 0.000 2.822 94 T HA -0.175 4.174 4.350 -0.001 0.000 0.270 94 T C 1.587 176.302 174.700 0.024 0.000 1.064 94 T CA 1.725 63.839 62.100 0.023 0.000 1.131 94 T CB -0.232 68.654 68.868 0.031 0.000 0.858 94 T HN 0.204 nan 8.240 nan 0.000 0.483 95 S N 0.680 116.398 115.700 0.031 0.000 2.578 95 S HA 0.459 4.928 4.470 -0.001 0.000 0.231 95 S C 0.100 174.718 174.600 0.030 0.000 0.994 95 S CA -0.724 57.496 58.200 0.033 0.000 0.956 95 S CB -0.174 63.053 63.200 0.044 0.000 0.870 95 S HN 0.761 nan 8.310 nan 0.000 0.494 96 I N -1.806 118.778 120.570 0.023 0.000 2.582 96 I HA 0.551 4.720 4.170 -0.001 0.000 0.292 96 I C -2.403 173.718 176.117 0.008 0.000 1.066 96 I CA -2.227 59.085 61.300 0.019 0.000 1.053 96 I CB 1.491 39.505 38.000 0.023 0.000 1.241 96 I HN -0.266 nan 8.210 nan 0.000 0.421 97 P HA 0.111 nan 4.420 nan 0.000 0.229 97 P C 0.625 177.923 177.300 -0.004 0.000 1.160 97 P CA 0.831 63.932 63.100 0.002 0.000 0.777 97 P CB 0.339 32.042 31.700 0.005 0.000 0.814 98 G N -0.069 108.728 108.800 -0.004 0.000 3.271 98 G HA2 0.419 4.378 3.960 -0.001 0.000 0.174 98 G HA3 0.419 4.378 3.960 -0.001 0.000 0.174 98 G C -0.656 174.230 174.900 -0.023 0.000 1.385 98 G CA -0.140 44.954 45.100 -0.010 0.000 0.979 98 G HN -0.003 nan 8.290 nan 0.000 0.610 99 V N 0.106 120.006 119.914 -0.023 0.000 2.769 99 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 99 V C -0.834 175.235 176.094 -0.042 0.000 1.058 99 V CA -0.546 61.730 62.300 -0.040 0.000 0.952 99 V CB 1.881 33.689 31.823 -0.026 0.000 1.019 99 V HN 0.540 nan 8.190 nan 0.000 0.445 100 I N 2.380 122.904 120.570 -0.078 0.000 2.603 100 I HA 0.596 4.765 4.170 -0.001 0.000 0.300 100 I C -0.166 175.923 176.117 -0.047 0.000 1.017 100 I CA 0.327 61.590 61.300 -0.060 0.000 1.098 100 I CB 2.354 40.303 38.000 -0.085 0.000 1.279 100 I HN 0.560 nan 8.210 nan 0.000 0.437 101 S N 4.319 120.015 115.700 -0.007 0.000 2.530 101 S HA 0.645 5.114 4.470 -0.001 0.000 0.322 101 S C -0.579 174.032 174.600 0.019 0.000 1.085 101 S CA -0.547 57.657 58.200 0.006 0.000 1.096 101 S CB 1.068 64.278 63.200 0.016 0.000 0.988 101 S HN 0.672 nan 8.310 nan 0.000 0.466 102 T N 2.601 117.175 114.554 0.032 0.000 2.841 102 T HA 0.396 4.745 4.350 -0.001 0.000 0.283 102 T C -0.576 174.119 174.700 -0.009 0.000 1.000 102 T CA -0.625 61.496 62.100 0.035 0.000 0.977 102 T CB 1.645 70.590 68.868 0.128 0.000 0.979 102 T HN 0.636 nan 8.240 nan 0.000 0.446 103 E N 2.400 122.563 120.200 -0.062 0.000 2.175 103 E HA 0.498 4.847 4.350 -0.001 0.000 0.278 103 E C 0.202 176.747 176.600 -0.091 0.000 0.969 103 E CA -0.913 55.429 56.400 -0.096 0.000 0.796 103 E CB 1.024 30.611 29.700 -0.189 0.000 1.104 103 E HN 0.542 nan 8.360 nan 0.000 0.395 104 V N 2.145 122.018 119.914 -0.069 0.000 2.872 104 V HA 0.054 4.173 4.120 -0.001 0.000 0.307 104 V C 0.471 176.528 176.094 -0.062 0.000 1.072 104 V CA -0.738 61.527 62.300 -0.058 0.000 1.148 104 V CB 1.060 32.855 31.823 -0.046 0.000 0.954 104 V HN 0.816 nan 8.190 nan 0.000 0.490 105 D N 3.288 123.661 120.400 -0.045 0.000 2.793 105 D HA -0.033 4.607 4.640 -0.001 0.000 0.230 105 D C 1.125 177.420 176.300 -0.009 0.000 1.139 105 D CA 1.008 54.993 54.000 -0.024 0.000 0.838 105 D CB 1.167 41.961 40.800 -0.010 0.000 1.149 105 D HN 0.979 nan 8.370 nan 0.000 0.526 106 A N 5.447 128.276 122.820 0.016 0.000 2.121 106 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 106 A C 2.097 179.704 177.584 0.038 0.000 1.154 106 A CA 0.781 52.844 52.037 0.043 0.000 0.679 106 A CB -0.111 18.977 19.000 0.147 0.000 0.795 106 A HN 0.702 nan 8.150 nan 0.000 0.458 107 R N -0.404 120.127 120.500 0.052 0.000 2.249 107 R HA -0.006 4.333 4.340 -0.001 0.000 0.230 107 R C 1.018 177.356 176.300 0.064 0.000 1.121 107 R CA 0.879 57.022 56.100 0.071 0.000 0.997 107 R CB -0.395 29.943 30.300 0.064 0.000 0.867 107 R HN 0.499 nan 8.270 nan 0.000 0.465 108 L N 0.051 121.287 121.223 0.021 0.000 2.591 108 L HA 0.051 4.390 4.340 -0.001 0.000 0.228 108 L C 1.619 178.464 176.870 -0.042 0.000 1.133 108 L CA 0.132 54.977 54.840 0.007 0.000 0.880 108 L CB 0.038 42.091 42.059 -0.009 0.000 1.033 108 L HN 0.089 nan 8.230 nan 0.000 0.450 109 S N 0.290 115.914 115.700 -0.125 0.000 2.400 109 S HA -0.096 4.373 4.470 -0.001 0.000 0.232 109 S C 1.156 175.422 174.600 -0.557 0.000 1.025 109 S CA 1.422 59.391 58.200 -0.385 0.000 0.993 109 S CB -0.177 62.680 63.200 -0.572 0.000 0.808 109 S HN 0.382 nan 8.310 nan 0.000 0.478 110 F N 1.058 121.031 119.950 0.038 0.000 2.668 110 F HA 0.369 4.895 4.527 -0.001 0.000 0.297 110 F C 0.338 176.163 175.800 0.041 0.000 1.124 110 F CA -0.542 57.487 58.000 0.048 0.000 1.353 110 F CB 0.395 39.426 39.000 0.051 0.000 0.992 110 F HN -0.029 nan 8.300 nan 0.000 0.524 111 D N -0.343 120.117 120.400 0.100 0.000 2.402 111 D HA 0.154 4.793 4.640 -0.001 0.000 0.252 111 D C 0.865 177.177 176.300 0.020 0.000 1.294 111 D CA 0.039 54.083 54.000 0.074 0.000 0.948 111 D CB 1.381 42.224 40.800 0.071 0.000 1.202 111 D HN -0.092 nan 8.370 nan 0.000 0.561 112 T N 2.142 116.705 114.554 0.014 0.000 2.674 112 T HA -0.159 4.190 4.350 -0.001 0.000 0.265 112 T C 1.673 176.361 174.700 -0.021 0.000 1.039 112 T CA 1.106 63.192 62.100 -0.023 0.000 1.150 112 T CB 0.136 68.987 68.868 -0.030 0.000 0.864 112 T HN 0.366 nan 8.240 nan 0.000 0.427 113 Q N 0.759 120.557 119.800 -0.005 0.000 2.084 113 Q HA 0.052 4.391 4.340 -0.001 0.000 0.202 113 Q C 2.707 178.704 176.000 -0.004 0.000 0.978 113 Q CA 1.572 57.372 55.803 -0.005 0.000 0.844 113 Q CB -0.858 27.882 28.738 0.003 0.000 0.898 113 Q HN 0.571 nan 8.270 nan 0.000 0.426 114 A N 0.268 123.090 122.820 0.003 0.000 1.933 114 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 114 A C 2.340 179.919 177.584 -0.007 0.000 1.175 114 A CA 2.006 54.045 52.037 0.004 0.000 0.628 114 A CB -0.762 18.247 19.000 0.015 0.000 0.814 114 A HN 0.392 nan 8.150 nan 0.000 0.444 115 T N -0.636 113.908 114.554 -0.017 0.000 2.701 115 T HA -0.139 4.210 4.350 -0.001 0.000 0.263 115 T C 1.990 176.671 174.700 -0.032 0.000 1.040 115 T CA 1.774 63.855 62.100 -0.032 0.000 1.147 115 T CB -0.711 68.127 68.868 -0.050 0.000 0.865 115 T HN 0.489 nan 8.240 nan 0.000 0.426 116 V N 1.776 121.670 119.914 -0.034 0.000 2.407 116 V HA -0.102 4.018 4.120 -0.001 0.000 0.248 116 V C 2.576 178.656 176.094 -0.024 0.000 1.055 116 V CA 2.023 64.303 62.300 -0.034 0.000 1.049 116 V CB -1.274 30.527 31.823 -0.037 0.000 0.662 116 V HN 0.477 nan 8.190 nan 0.000 0.455 117 A N 0.533 123.343 122.820 -0.017 0.000 1.873 117 A HA -0.329 3.990 4.320 -0.001 0.000 0.218 117 A C 2.265 179.843 177.584 -0.010 0.000 1.193 117 A CA 2.793 54.825 52.037 -0.010 0.000 0.629 117 A CB -0.872 18.125 19.000 -0.003 0.000 0.826 117 A HN 0.657 nan 8.150 nan 0.000 0.447 118 K N -0.039 120.353 120.400 -0.014 0.000 2.097 118 K HA 0.060 4.380 4.320 -0.001 0.000 0.205 118 K C 1.993 178.580 176.600 -0.022 0.000 1.050 118 K CA 1.629 57.906 56.287 -0.017 0.000 0.938 118 K CB -0.607 31.881 32.500 -0.019 0.000 0.718 118 K HN 0.340 nan 8.250 nan 0.000 0.442 119 A N 1.207 124.013 122.820 -0.023 0.000 1.865 119 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 119 A C 2.144 179.719 177.584 -0.015 0.000 1.191 119 A CA 1.878 53.903 52.037 -0.021 0.000 0.623 119 A CB -0.584 18.399 19.000 -0.028 0.000 0.826 119 A HN 0.390 nan 8.150 nan 0.000 0.444 120 R N -0.433 120.056 120.500 -0.018 0.000 2.091 120 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 120 R C 2.364 178.659 176.300 -0.009 0.000 1.136 120 R CA 1.768 57.859 56.100 -0.015 0.000 0.959 120 R CB -0.394 29.897 30.300 -0.015 0.000 0.856 120 R HN 0.649 nan 8.270 nan 0.000 0.437 121 K N 1.329 121.722 120.400 -0.011 0.000 2.020 121 K HA -0.168 4.151 4.320 -0.001 0.000 0.212 121 K C 2.039 178.614 176.600 -0.040 0.000 1.050 121 K CA 1.481 57.760 56.287 -0.014 0.000 0.929 121 K CB -0.212 32.282 32.500 -0.009 0.000 0.714 121 K HN 0.101 nan 8.250 nan 0.000 0.443 122 L N 0.643 121.841 121.223 -0.042 0.000 2.093 122 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 122 L C 2.413 179.285 176.870 0.002 0.000 1.085 122 L CA 0.509 55.307 54.840 -0.069 0.000 0.755 122 L CB -0.377 41.662 42.059 -0.033 0.000 0.904 122 L HN 0.293 nan 8.230 nan 0.000 0.435 123 I N -0.462 120.139 120.570 0.052 0.000 2.127 123 I HA -0.266 3.904 4.170 -0.001 0.000 0.241 123 I C 2.781 178.936 176.117 0.062 0.000 1.075 123 I CA 1.376 62.730 61.300 0.090 0.000 1.334 123 I CB -1.022 36.992 38.000 0.023 0.000 1.040 123 I HN 0.314 nan 8.210 nan 0.000 0.405 124 R N 0.477 120.984 120.500 0.011 0.000 2.083 124 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 124 R C 2.150 178.433 176.300 -0.028 0.000 1.137 124 R CA 1.117 57.219 56.100 0.003 0.000 0.951 124 R CB -1.112 29.193 30.300 0.008 0.000 0.851 124 R HN 0.244 nan 8.270 nan 0.000 0.434 125 L N -0.172 120.987 121.223 -0.107 0.000 2.129 125 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 125 L C 2.092 178.820 176.870 -0.237 0.000 1.087 125 L CA 1.597 56.281 54.840 -0.259 0.000 0.757 125 L CB -0.913 40.882 42.059 -0.440 0.000 0.896 125 L HN 0.164 nan 8.230 nan 0.000 0.434 126 Y N -0.597 119.630 120.300 -0.121 0.000 2.243 126 Y HA -0.149 4.401 4.550 -0.001 0.000 0.293 126 Y C 2.642 178.497 175.900 -0.074 0.000 1.124 126 Y CA 0.863 58.903 58.100 -0.101 0.000 1.159 126 Y CB -0.382 38.028 38.460 -0.084 0.000 1.008 126 Y HN 0.251 nan 8.280 nan 0.000 0.527 127 Q N 0.096 119.957 119.800 0.103 0.000 2.077 127 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 127 Q C 1.648 177.665 176.000 0.029 0.000 0.989 127 Q CA 1.891 57.723 55.803 0.048 0.000 0.853 127 Q CB -0.240 28.515 28.738 0.029 0.000 0.907 127 Q HN 0.390 nan 8.270 nan 0.000 0.418 128 D N 0.086 120.493 120.400 0.010 0.000 2.190 128 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 128 D C 1.365 177.662 176.300 -0.004 0.000 0.992 128 D CA 1.486 55.489 54.000 0.005 0.000 0.854 128 D CB -0.183 40.609 40.800 -0.013 0.000 0.936 128 D HN 0.344 nan 8.370 nan 0.000 0.462 129 A N -0.764 122.047 122.820 -0.015 0.000 2.218 129 A HA 0.458 4.777 4.320 -0.001 0.000 0.209 129 A C 1.596 179.195 177.584 0.024 0.000 1.168 129 A CA 0.906 52.938 52.037 -0.008 0.000 0.804 129 A CB 0.011 18.998 19.000 -0.021 0.000 0.834 129 A HN 0.255 nan 8.150 nan 0.000 0.482 130 G N -0.631 108.188 108.800 0.031 0.000 2.167 130 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.194 130 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.194 130 G C -0.295 174.620 174.900 0.024 0.000 1.027 130 G CA 0.026 45.141 45.100 0.025 0.000 0.717 130 G HN 0.311 nan 8.290 nan 0.000 0.501 131 I N 0.864 121.455 120.570 0.035 0.000 2.433 131 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 131 I C -0.186 175.920 176.117 -0.017 0.000 1.001 131 I CA -1.040 60.263 61.300 0.006 0.000 1.119 131 I CB 1.668 39.674 38.000 0.009 0.000 1.289 131 I HN 0.134 nan 8.210 nan 0.000 0.438 132 D N 3.816 124.194 120.400 -0.036 0.000 2.424 132 D HA -0.026 4.614 4.640 -0.001 0.000 0.244 132 D C 1.325 177.585 176.300 -0.067 0.000 1.134 132 D CA 0.201 54.178 54.000 -0.038 0.000 0.881 132 D CB 1.406 42.189 40.800 -0.029 0.000 1.191 132 D HN 0.634 nan 8.370 nan 0.000 0.445 133 S N 2.745 118.408 115.700 -0.061 0.000 2.465 133 S HA -0.207 4.262 4.470 -0.001 0.000 0.241 133 S C 1.047 175.590 174.600 -0.095 0.000 1.000 133 S CA 1.002 59.149 58.200 -0.088 0.000 0.964 133 S CB 0.041 63.184 63.200 -0.094 0.000 0.763 133 S HN 0.467 nan 8.310 nan 0.000 0.512 134 D N 1.240 121.608 120.400 -0.053 0.000 2.289 134 D HA 0.087 4.727 4.640 -0.001 0.000 0.207 134 D C 1.845 178.147 176.300 0.003 0.000 0.966 134 D CA 0.385 54.399 54.000 0.023 0.000 0.868 134 D CB -0.192 40.637 40.800 0.049 0.000 0.943 134 D HN 0.336 nan 8.370 nan 0.000 0.514 135 R N 0.085 120.546 120.500 -0.065 0.000 2.357 135 R HA 0.053 4.392 4.340 -0.001 0.000 0.202 135 R C -0.019 176.182 176.300 -0.164 0.000 1.047 135 R CA 0.238 56.275 56.100 -0.104 0.000 1.034 135 R CB 0.016 30.235 30.300 -0.135 0.000 0.875 135 R HN 0.199 nan 8.270 nan 0.000 0.473 136 I N 0.256 120.736 120.570 -0.150 0.000 2.545 136 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 136 I C -0.535 175.547 176.117 -0.059 0.000 1.040 136 I CA -0.471 60.714 61.300 -0.191 0.000 1.068 136 I CB 2.279 40.089 38.000 -0.317 0.000 1.251 136 I HN -0.229 nan 8.210 nan 0.000 0.424 137 L N 6.140 127.337 121.223 -0.044 0.000 2.343 137 L HA 0.522 4.861 4.340 -0.001 0.000 0.278 137 L C -0.944 175.928 176.870 0.004 0.000 0.996 137 L CA -0.746 54.098 54.840 0.007 0.000 0.831 137 L CB 1.385 43.451 42.059 0.011 0.000 1.232 137 L HN 0.325 nan 8.230 nan 0.000 0.413 138 I N 3.834 124.410 120.570 0.010 0.000 2.371 138 I HA 0.213 4.382 4.170 -0.001 0.000 0.290 138 I C 0.337 176.450 176.117 -0.006 0.000 1.028 138 I CA -0.133 61.171 61.300 0.006 0.000 1.345 138 I CB 1.130 39.128 38.000 -0.003 0.000 1.407 138 I HN 0.544 nan 8.210 nan 0.000 0.501 139 K N 7.119 127.510 120.400 -0.014 0.000 2.183 139 K HA 0.651 4.970 4.320 -0.001 0.000 0.274 139 K C -1.043 175.532 176.600 -0.042 0.000 1.009 139 K CA -0.482 55.790 56.287 -0.024 0.000 0.888 139 K CB 1.096 33.584 32.500 -0.019 0.000 1.078 139 K HN 0.490 nan 8.250 nan 0.000 0.459 140 I N 2.927 123.469 120.570 -0.048 0.000 2.533 140 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 140 I C -0.130 175.943 176.117 -0.072 0.000 1.056 140 I CA -1.047 60.215 61.300 -0.063 0.000 1.057 140 I CB 2.016 39.971 38.000 -0.074 0.000 1.240 140 I HN 0.660 nan 8.210 nan 0.000 0.423 141 A N 3.632 126.408 122.820 -0.073 0.000 2.540 141 A HA 0.191 4.510 4.320 -0.001 0.000 0.239 141 A C 0.611 178.132 177.584 -0.105 0.000 1.061 141 A CA 0.069 52.052 52.037 -0.090 0.000 0.758 141 A CB 0.010 18.954 19.000 -0.093 0.000 0.991 141 A HN 0.735 nan 8.150 nan 0.000 0.502 142 S N 1.957 117.606 115.700 -0.085 0.000 3.456 142 S HA 0.185 4.655 4.470 -0.001 0.000 0.229 142 S C 0.861 175.501 174.600 0.066 0.000 1.416 142 S CA 0.244 58.425 58.200 -0.031 0.000 1.197 142 S CB -1.113 62.071 63.200 -0.027 0.000 1.201 142 S HN 0.984 nan 8.310 nan 0.000 0.479 143 T N -1.706 112.849 114.554 0.003 0.000 2.816 143 T HA 0.157 4.506 4.350 -0.001 0.000 0.282 143 T C 1.029 175.776 174.700 0.079 0.000 0.993 143 T CA -0.882 61.285 62.100 0.112 0.000 0.994 143 T CB 0.723 69.546 68.868 -0.075 0.000 1.025 143 T HN 0.553 nan 8.240 nan 0.000 0.529 144 W N 1.180 122.423 121.300 -0.095 0.000 2.317 144 W HA -0.207 4.453 4.660 -0.001 0.000 0.318 144 W C 1.625 178.021 176.519 -0.204 0.000 1.227 144 W CA 2.006 59.114 57.345 -0.394 0.000 1.269 144 W CB -0.333 28.900 29.460 -0.378 0.000 1.155 144 W HN 0.838 nan 8.180 nan 0.000 0.484 145 E N -0.241 119.980 120.200 0.036 0.000 2.118 145 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 145 E C 2.383 178.888 176.600 -0.159 0.000 0.992 145 E CA 1.995 58.366 56.400 -0.048 0.000 0.804 145 E CB -1.123 28.620 29.700 0.072 0.000 0.741 145 E HN 0.374 nan 8.360 nan 0.000 0.458 146 G N -0.052 108.650 108.800 -0.163 0.000 2.421 146 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 146 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 146 G C 1.593 176.373 174.900 -0.200 0.000 1.143 146 G CA 0.461 45.463 45.100 -0.164 0.000 0.784 146 G HN 0.169 nan 8.290 nan 0.000 0.541 147 I N 0.003 120.402 120.570 -0.285 0.000 2.233 147 I HA -0.108 4.061 4.170 -0.001 0.000 0.243 147 I C 2.879 178.756 176.117 -0.400 0.000 1.093 147 I CA 0.673 61.766 61.300 -0.345 0.000 1.380 147 I CB -0.111 37.616 38.000 -0.455 0.000 1.067 147 I HN 0.021 nan 8.210 nan 0.000 0.413 148 Q N 0.824 120.298 119.800 -0.543 0.000 2.133 148 Q HA -0.249 4.090 4.340 -0.001 0.000 0.208 148 Q C 2.395 178.254 176.000 -0.235 0.000 0.991 148 Q CA 2.112 57.663 55.803 -0.420 0.000 0.867 148 Q CB -0.875 27.618 28.738 -0.408 0.000 0.911 148 Q HN 0.595 nan 8.270 nan 0.000 0.417 149 A N 0.911 123.616 122.820 -0.192 0.000 1.851 149 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 149 A C 2.349 179.861 177.584 -0.119 0.000 1.195 149 A CA 2.532 54.493 52.037 -0.127 0.000 0.622 149 A CB -1.038 17.899 19.000 -0.106 0.000 0.831 149 A HN 0.402 nan 8.150 nan 0.000 0.444 150 A N -0.425 122.314 122.820 -0.134 0.000 1.948 150 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 150 A C 2.102 179.624 177.584 -0.102 0.000 1.177 150 A CA 2.315 54.288 52.037 -0.107 0.000 0.636 150 A CB -0.547 18.386 19.000 -0.112 0.000 0.815 150 A HN 0.619 nan 8.150 nan 0.000 0.449 151 K N -0.551 119.765 120.400 -0.139 0.000 1.987 151 K HA -0.195 4.124 4.320 -0.001 0.000 0.216 151 K C 1.818 178.368 176.600 -0.083 0.000 1.051 151 K CA 1.966 58.181 56.287 -0.120 0.000 0.942 151 K CB -0.346 32.060 32.500 -0.158 0.000 0.722 151 K HN 0.323 nan 8.250 nan 0.000 0.444 152 I N 1.442 121.961 120.570 -0.085 0.000 2.118 152 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 152 I C 2.384 178.470 176.117 -0.052 0.000 1.070 152 I CA 1.488 62.751 61.300 -0.062 0.000 1.327 152 I CB -1.254 36.711 38.000 -0.059 0.000 1.034 152 I HN 0.242 nan 8.210 nan 0.000 0.405 153 L N -0.064 121.126 121.223 -0.056 0.000 2.056 153 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 153 L C 2.524 179.368 176.870 -0.044 0.000 1.078 153 L CA 1.369 56.178 54.840 -0.051 0.000 0.749 153 L CB -0.651 41.377 42.059 -0.051 0.000 0.901 153 L HN 0.148 nan 8.230 nan 0.000 0.433 154 E N 0.145 120.328 120.200 -0.027 0.000 2.077 154 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 154 E C 2.241 178.843 176.600 0.003 0.000 0.989 154 E CA 1.267 57.675 56.400 0.012 0.000 0.800 154 E CB -0.236 29.472 29.700 0.013 0.000 0.746 154 E HN 0.381 nan 8.360 nan 0.000 0.452 155 A N 0.644 123.453 122.820 -0.018 0.000 2.076 155 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 155 A C 1.479 179.052 177.584 -0.019 0.000 1.160 155 A CA 1.868 53.895 52.037 -0.017 0.000 0.653 155 A CB -0.593 18.392 19.000 -0.024 0.000 0.801 155 A HN 0.446 nan 8.150 nan 0.000 0.455 156 E N -2.069 118.112 120.200 -0.031 0.000 2.569 156 E HA 0.440 4.789 4.350 -0.001 0.000 0.205 156 E C 0.754 177.315 176.600 -0.064 0.000 1.006 156 E CA 0.181 56.557 56.400 -0.039 0.000 0.985 156 E CB -0.263 29.413 29.700 -0.040 0.000 1.060 156 E HN 0.624 nan 8.360 nan 0.000 0.460 157 G N 1.264 110.023 108.800 -0.069 0.000 2.143 157 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 157 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 157 G C 0.037 174.712 174.900 -0.374 0.000 0.991 157 G CA 0.101 45.108 45.100 -0.155 0.000 0.689 157 G HN 0.396 nan 8.290 nan 0.000 0.522 158 I N 2.068 122.489 120.570 -0.247 0.000 2.325 158 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 158 I C 0.364 176.366 176.117 -0.191 0.000 1.019 158 I CA -0.984 60.157 61.300 -0.265 0.000 1.302 158 I CB 0.683 38.607 38.000 -0.127 0.000 1.401 158 I HN 0.061 nan 8.210 nan 0.000 0.485 159 H N 5.122 124.171 119.070 -0.036 0.000 2.548 159 H HA 0.312 4.867 4.556 -0.001 0.000 0.331 159 H C -0.600 174.705 175.328 -0.038 0.000 1.093 159 H CA -0.813 55.213 56.048 -0.038 0.000 1.367 159 H CB 1.212 30.952 29.762 -0.037 0.000 1.455 159 H HN 0.505 nan 8.280 nan 0.000 0.519 160 C N 3.056 122.413 119.300 0.095 0.000 2.382 160 C HA 0.208 4.667 4.460 -0.001 0.000 0.327 160 C C 0.916 175.915 174.990 0.015 0.000 1.250 160 C CA -0.971 58.064 59.018 0.027 0.000 1.707 160 C CB 0.668 28.404 27.740 -0.007 0.000 2.272 160 C HN 0.744 nan 8.230 nan 0.000 0.506 161 N N 2.971 121.675 118.700 0.007 0.000 2.462 161 N HA 0.253 4.992 4.740 -0.001 0.000 0.242 161 N C -0.898 174.603 175.510 -0.015 0.000 1.010 161 N CA -0.239 52.814 53.050 0.004 0.000 0.939 161 N CB 0.315 38.812 38.487 0.016 0.000 1.127 161 N HN 0.568 nan 8.380 nan 0.000 0.509 162 L N 2.866 124.074 121.223 -0.024 0.000 2.283 162 L HA 0.242 4.581 4.340 -0.001 0.000 0.287 162 L C 1.034 177.857 176.870 -0.078 0.000 1.073 162 L CA 0.094 54.902 54.840 -0.052 0.000 0.822 162 L CB 0.331 42.358 42.059 -0.054 0.000 1.186 162 L HN 0.522 nan 8.230 nan 0.000 0.436 163 T N 3.262 117.748 114.554 -0.114 0.000 2.870 163 T HA 0.525 4.875 4.350 -0.001 0.000 0.277 163 T C 0.786 175.243 174.700 -0.406 0.000 1.000 163 T CA -0.519 61.455 62.100 -0.212 0.000 0.982 163 T CB 0.757 69.560 68.868 -0.109 0.000 1.249 163 T HN 0.550 nan 8.240 nan 0.000 0.589 164 L N 0.386 121.071 121.223 -0.896 0.000 3.739 164 L HA -0.144 4.196 4.340 -0.001 0.000 0.442 164 L C -0.225 176.137 176.870 -0.847 0.000 1.241 164 L CA -0.026 54.196 54.840 -1.030 0.000 0.819 164 L CB -1.433 40.377 42.059 -0.415 0.000 1.679 164 L HN 0.462 nan 8.230 nan 0.000 0.889 165 L N -0.471 120.229 121.223 -0.872 0.000 2.265 165 L HA 0.345 4.684 4.340 -0.001 0.000 0.288 165 L C 0.527 176.980 176.870 -0.695 0.000 1.058 165 L CA -0.029 54.498 54.840 -0.522 0.000 0.809 165 L CB 0.622 42.522 42.059 -0.265 0.000 1.179 165 L HN 0.085 nan 8.230 nan 0.000 0.429 166 F N 3.045 122.985 119.950 -0.018 0.000 2.798 166 F HA 0.358 4.884 4.527 -0.001 0.000 0.328 166 F C 0.231 176.072 175.800 0.070 0.000 1.098 166 F CA -0.395 57.607 58.000 0.003 0.000 1.172 166 F CB 0.198 39.172 39.000 -0.044 0.000 1.072 166 F HN 0.449 nan 8.300 nan 0.000 0.555 167 H N -1.704 117.398 119.070 0.054 0.000 3.068 167 H HA 0.089 4.644 4.556 -0.001 0.000 0.342 167 H C 0.028 175.375 175.328 0.031 0.000 1.284 167 H CA -0.920 55.155 56.048 0.046 0.000 1.181 167 H CB 0.988 30.754 29.762 0.007 0.000 1.898 167 H HN -0.011 nan 8.280 nan 0.000 0.540 168 F N 3.243 122.988 119.950 -0.342 0.000 2.120 168 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 168 F C 2.169 177.999 175.800 0.051 0.000 1.095 168 F CA 2.538 60.407 58.000 -0.218 0.000 1.249 168 F CB -0.291 38.472 39.000 -0.396 0.000 0.995 168 F HN 0.640 nan 8.300 nan 0.000 0.480 169 A N -0.194 122.970 122.820 0.573 0.000 1.877 169 A HA -0.252 4.068 4.320 -0.001 0.000 0.216 169 A C 2.085 179.837 177.584 0.279 0.000 1.186 169 A CA 1.847 54.069 52.037 0.308 0.000 0.620 169 A CB -0.918 18.135 19.000 0.089 0.000 0.822 169 A HN 0.594 nan 8.150 nan 0.000 0.443 170 Q N -0.470 119.486 119.800 0.259 0.000 2.096 170 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 170 Q C 2.413 178.493 176.000 0.132 0.000 0.982 170 Q CA 1.557 57.555 55.803 0.324 0.000 0.850 170 Q CB -0.475 28.393 28.738 0.217 0.000 0.901 170 Q HN 0.688 nan 8.270 nan 0.000 0.422 171 A N 1.042 123.854 122.820 -0.013 0.000 1.883 171 A HA -0.314 4.006 4.320 -0.001 0.000 0.217 171 A C 2.049 179.611 177.584 -0.036 0.000 1.186 171 A CA 1.859 53.841 52.037 -0.092 0.000 0.624 171 A CB -0.692 18.092 19.000 -0.359 0.000 0.822 171 A HN 0.444 nan 8.150 nan 0.000 0.444 172 Q N -0.718 118.966 119.800 -0.194 0.000 2.046 172 Q HA -0.089 4.250 4.340 -0.001 0.000 0.200 172 Q C 2.222 178.170 176.000 -0.087 0.000 0.975 172 Q CA 1.594 57.307 55.803 -0.149 0.000 0.836 172 Q CB -0.365 28.289 28.738 -0.139 0.000 0.896 172 Q HN 0.583 nan 8.270 nan 0.000 0.428 173 A N 0.176 123.029 122.820 0.054 0.000 1.908 173 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 173 A C 2.362 179.886 177.584 -0.100 0.000 1.181 173 A CA 1.525 53.587 52.037 0.042 0.000 0.627 173 A CB -1.147 17.951 19.000 0.164 0.000 0.818 173 A HN 0.649 nan 8.150 nan 0.000 0.445 174 C N -1.263 117.995 119.300 -0.070 0.000 2.429 174 C HA 0.050 4.510 4.460 -0.001 0.000 0.277 174 C C 3.321 178.212 174.990 -0.164 0.000 1.262 174 C CA 0.925 59.883 59.018 -0.101 0.000 1.733 174 C CB -1.256 26.470 27.740 -0.024 0.000 2.010 174 C HN 0.703 nan 8.230 nan 0.000 0.483 175 A N 0.264 122.925 122.820 -0.266 0.000 1.898 175 A HA -0.126 4.193 4.320 -0.001 0.000 0.214 175 A C 1.984 179.343 177.584 -0.375 0.000 1.183 175 A CA 1.204 52.935 52.037 -0.511 0.000 0.622 175 A CB -0.573 17.719 19.000 -1.179 0.000 0.824 175 A HN 0.678 nan 8.150 nan 0.000 0.444 176 E N -0.153 119.856 120.200 -0.318 0.000 2.267 176 E HA -0.124 4.225 4.350 -0.001 0.000 0.197 176 E C 1.628 178.189 176.600 -0.066 0.000 0.998 176 E CA 0.875 57.224 56.400 -0.084 0.000 0.830 176 E CB -0.204 29.492 29.700 -0.006 0.000 0.751 176 E HN 0.594 nan 8.360 nan 0.000 0.491 177 A N 0.080 122.824 122.820 -0.126 0.000 2.379 177 A HA 0.374 4.693 4.320 -0.001 0.000 0.236 177 A C 1.439 178.965 177.584 -0.097 0.000 1.272 177 A CA 0.521 52.482 52.037 -0.127 0.000 0.886 177 A CB -0.000 18.878 19.000 -0.203 0.000 0.962 177 A HN 0.261 nan 8.150 nan 0.000 0.504 178 G N -0.467 108.282 108.800 -0.084 0.000 2.147 178 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 178 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 178 G C 0.311 175.174 174.900 -0.063 0.000 1.005 178 G CA 0.320 45.385 45.100 -0.058 0.000 0.713 178 G HN 0.575 nan 8.290 nan 0.000 0.515 179 T N 0.914 115.417 114.554 -0.085 0.000 2.934 179 T HA 0.333 4.683 4.350 -0.001 0.000 0.306 179 T C 1.924 176.591 174.700 -0.055 0.000 1.042 179 T CA 0.811 62.873 62.100 -0.064 0.000 1.145 179 T CB 1.070 69.898 68.868 -0.067 0.000 0.982 179 T HN 0.279 nan 8.240 nan 0.000 0.544 180 T N 2.873 117.406 114.554 -0.036 0.000 2.643 180 T HA 0.034 4.383 4.350 -0.001 0.000 0.264 180 T C 0.685 175.365 174.700 -0.033 0.000 1.045 180 T CA 0.897 62.960 62.100 -0.062 0.000 1.155 180 T CB -0.102 68.712 68.868 -0.091 0.000 0.863 180 T HN 0.466 nan 8.240 nan 0.000 0.420 181 L N 0.604 121.825 121.223 -0.003 0.000 2.434 181 L HA 0.643 4.982 4.340 -0.001 0.000 0.260 181 L C -1.758 175.136 176.870 0.040 0.000 0.983 181 L CA -1.266 53.591 54.840 0.029 0.000 0.820 181 L CB 1.942 44.014 42.059 0.023 0.000 1.361 181 L HN 0.255 nan 8.230 nan 0.000 0.410 182 I N 0.743 121.354 120.570 0.069 0.000 2.530 182 I HA 0.638 4.807 4.170 -0.001 0.000 0.297 182 I C -0.484 175.650 176.117 0.028 0.000 1.011 182 I CA -0.477 60.846 61.300 0.038 0.000 1.107 182 I CB 2.213 40.240 38.000 0.045 0.000 1.285 182 I HN 0.610 nan 8.210 nan 0.000 0.436 183 S N 3.787 119.490 115.700 0.005 0.000 2.406 183 S HA 0.561 5.030 4.470 -0.001 0.000 0.224 183 S C -2.714 171.906 174.600 0.032 0.000 1.426 183 S CA -1.421 56.810 58.200 0.051 0.000 1.179 183 S CB 0.289 63.567 63.200 0.130 0.000 1.042 183 S HN 0.502 nan 8.310 nan 0.000 0.479 184 P HA 0.275 nan 4.420 nan 0.000 0.276 184 P C -0.937 176.370 177.300 0.012 0.000 1.230 184 P CA -0.390 62.647 63.100 -0.105 0.000 0.776 184 P CB 0.147 31.787 31.700 -0.101 0.000 0.888 185 F N 2.929 122.598 119.950 -0.468 0.000 2.351 185 F HA 0.084 4.611 4.527 -0.001 0.000 0.362 185 F C 1.409 177.095 175.800 -0.190 0.000 1.131 185 F CA -0.579 57.212 58.000 -0.348 0.000 1.187 185 F CB -0.248 38.541 39.000 -0.351 0.000 1.434 185 F HN 0.049 nan 8.300 nan 0.000 0.553 186 V N 2.823 122.587 119.914 -0.249 0.000 2.244 186 V HA -0.190 3.929 4.120 -0.001 0.000 0.244 186 V C 2.455 178.521 176.094 -0.047 0.000 1.042 186 V CA 2.238 64.436 62.300 -0.169 0.000 1.006 186 V CB -1.111 30.522 31.823 -0.316 0.000 0.641 186 V HN 0.800 nan 8.190 nan 0.000 0.446 187 G N -0.082 108.644 108.800 -0.123 0.000 2.475 187 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.220 187 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.220 187 G C 1.738 176.679 174.900 0.068 0.000 1.125 187 G CA 0.805 45.899 45.100 -0.010 0.000 0.755 187 G HN 0.462 nan 8.290 nan 0.000 0.565 188 R N -0.300 120.279 120.500 0.133 0.000 2.115 188 R HA 0.159 4.498 4.340 -0.001 0.000 0.226 188 R C 2.526 178.976 176.300 0.250 0.000 1.100 188 R CA 0.645 56.884 56.100 0.231 0.000 0.980 188 R CB -0.278 30.271 30.300 0.416 0.000 0.875 188 R HN 0.399 nan 8.270 nan 0.000 0.445 189 I N 0.793 121.540 120.570 0.294 0.000 2.315 189 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 189 I C 2.306 178.608 176.117 0.308 0.000 1.117 189 I CA 0.754 62.236 61.300 0.304 0.000 1.404 189 I CB -0.255 37.911 38.000 0.277 0.000 1.071 189 I HN 0.116 nan 8.210 nan 0.000 0.419 190 L N 1.274 122.595 121.223 0.163 0.000 1.955 190 L HA -0.264 4.076 4.340 -0.001 0.000 0.213 190 L C 2.046 179.001 176.870 0.142 0.000 1.072 190 L CA 2.111 56.998 54.840 0.079 0.000 0.755 190 L CB -0.947 41.132 42.059 0.034 0.000 0.888 190 L HN 0.187 nan 8.230 nan 0.000 0.432 191 D N -1.075 119.400 120.400 0.125 0.000 2.191 191 D HA -0.328 4.312 4.640 -0.001 0.000 0.190 191 D C 1.797 178.159 176.300 0.103 0.000 1.007 191 D CA 2.045 56.104 54.000 0.098 0.000 0.865 191 D CB -0.696 40.153 40.800 0.082 0.000 0.929 191 D HN 0.656 nan 8.370 nan 0.000 0.447 192 W N 0.213 121.498 121.300 -0.026 0.000 2.379 192 W HA -0.216 4.444 4.660 -0.000 0.000 0.307 192 W C 2.283 178.721 176.519 -0.134 0.000 1.200 192 W CA 1.272 58.542 57.345 -0.125 0.000 1.297 192 W CB -0.615 28.703 29.460 -0.238 0.000 1.140 192 W HN -0.020 nan 8.180 nan 0.000 0.507 193 Y N 0.748 121.205 120.300 0.262 0.000 2.145 193 Y HA -0.219 4.330 4.550 -0.002 0.000 0.286 193 Y C 2.544 178.455 175.900 0.018 0.000 1.145 193 Y CA 2.251 60.439 58.100 0.145 0.000 1.148 193 Y CB -0.786 37.741 38.460 0.111 0.000 0.981 193 Y HN -0.155 nan 8.280 nan 0.000 0.507 194 K N -0.341 120.180 120.400 0.201 0.000 2.113 194 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 194 K C 1.878 178.468 176.600 -0.016 0.000 1.047 194 K CA 1.267 57.648 56.287 0.157 0.000 0.928 194 K CB -0.296 32.284 32.500 0.134 0.000 0.716 194 K HN 0.268 nan 8.250 nan 0.000 0.446 195 A N 0.291 123.020 122.820 -0.152 0.000 2.307 195 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 195 A C 0.880 178.229 177.584 -0.391 0.000 1.228 195 A CA 0.311 52.206 52.037 -0.237 0.000 0.857 195 A CB 0.120 18.977 19.000 -0.239 0.000 0.897 195 A HN 0.244 nan 8.150 nan 0.000 0.495 196 N N -1.756 116.658 118.700 -0.477 0.000 1.938 196 N HA -0.037 4.702 4.740 -0.001 0.000 0.225 196 N C 1.083 176.369 175.510 -0.372 0.000 1.400 196 N CA 1.063 53.727 53.050 -0.643 0.000 0.772 196 N CB 0.677 38.209 38.487 -1.590 0.000 1.124 196 N HN 0.478 nan 8.380 nan 0.000 0.513 197 S N -1.149 114.457 115.700 -0.157 0.000 2.575 197 S HA 0.319 4.789 4.470 -0.001 0.000 0.230 197 S C 1.420 176.041 174.600 0.035 0.000 1.062 197 S CA 1.178 59.395 58.200 0.029 0.000 0.913 197 S CB 0.964 64.324 63.200 0.267 0.000 0.837 197 S HN 0.263 nan 8.310 nan 0.000 0.487 198 G N 1.033 109.836 108.800 0.005 0.000 2.284 198 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.247 198 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.247 198 G C 0.003 174.895 174.900 -0.014 0.000 1.012 198 G CA 0.307 45.403 45.100 -0.006 0.000 0.618 198 G HN 0.618 nan 8.290 nan 0.000 0.521 199 Q N 0.534 120.332 119.800 -0.003 0.000 2.314 199 Q HA 0.508 4.847 4.340 -0.001 0.000 0.258 199 Q C 0.990 176.967 176.000 -0.039 0.000 0.954 199 Q CA 0.807 56.541 55.803 -0.115 0.000 0.890 199 Q CB 0.985 29.573 28.738 -0.251 0.000 1.210 199 Q HN 0.753 nan 8.270 nan 0.000 0.410 200 S N 0.302 115.941 115.700 -0.101 0.000 2.760 200 S HA 0.110 4.579 4.470 -0.001 0.000 0.263 200 S C -0.287 174.328 174.600 0.026 0.000 1.007 200 S CA -0.504 57.721 58.200 0.040 0.000 1.358 200 S CB 0.580 63.792 63.200 0.020 0.000 1.228 200 S HN 0.462 nan 8.310 nan 0.000 0.684 201 E N 0.694 120.828 120.200 -0.110 0.000 2.187 201 E HA 0.706 5.056 4.350 -0.001 0.000 0.268 201 E C -1.853 174.602 176.600 -0.242 0.000 0.896 201 E CA -0.595 55.762 56.400 -0.072 0.000 0.766 201 E CB 0.973 30.636 29.700 -0.062 0.000 1.142 201 E HN 0.393 nan 8.360 nan 0.000 0.408 202 Y N 0.878 121.190 120.300 0.020 0.000 2.545 202 Y HA 0.486 5.035 4.550 -0.001 0.000 0.348 202 Y C 0.120 176.028 175.900 0.014 0.000 1.002 202 Y CA -0.796 57.314 58.100 0.016 0.000 1.039 202 Y CB 2.250 40.722 38.460 0.020 0.000 1.271 202 Y HN 0.540 nan 8.280 nan 0.000 0.467 203 S N 0.306 116.104 115.700 0.163 0.000 2.664 203 S HA 0.713 5.182 4.470 -0.001 0.000 0.304 203 S C 0.941 175.600 174.600 0.099 0.000 1.099 203 S CA -0.285 57.975 58.200 0.099 0.000 1.003 203 S CB 1.643 64.876 63.200 0.054 0.000 1.092 203 S HN 0.959 nan 8.310 nan 0.000 0.525 204 A N 2.291 125.149 122.820 0.064 0.000 1.909 204 A HA -0.185 4.134 4.320 -0.001 0.000 0.221 204 A C 2.300 179.913 177.584 0.047 0.000 1.223 204 A CA 2.860 54.926 52.037 0.048 0.000 0.658 204 A CB -2.036 16.978 19.000 0.024 0.000 0.831 204 A HN 1.042 nan 8.150 nan 0.000 0.462 205 S N 0.104 115.831 115.700 0.045 0.000 2.365 205 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 205 S C 1.617 176.249 174.600 0.053 0.000 1.039 205 S CA 1.885 60.111 58.200 0.043 0.000 1.033 205 S CB -0.419 62.803 63.200 0.038 0.000 0.887 205 S HN 0.806 nan 8.310 nan 0.000 0.447 206 E N 0.997 121.251 120.200 0.091 0.000 2.447 206 E HA 0.087 4.436 4.350 -0.001 0.000 0.195 206 E C 0.217 176.899 176.600 0.137 0.000 1.028 206 E CA -0.133 56.348 56.400 0.136 0.000 0.876 206 E CB -0.012 29.809 29.700 0.202 0.000 0.885 206 E HN 0.315 nan 8.360 nan 0.000 0.500 207 D N 2.200 122.645 120.400 0.076 0.000 2.479 207 D HA -0.054 4.585 4.640 -0.001 0.000 0.257 207 D C -1.628 174.575 176.300 -0.161 0.000 1.230 207 D CA -1.270 52.682 54.000 -0.080 0.000 0.912 207 D CB 1.043 41.843 40.800 -0.000 0.000 1.130 207 D HN -0.071 nan 8.370 nan 0.000 0.515 208 P HA -0.018 nan 4.420 nan 0.000 0.222 208 P C 1.278 178.497 177.300 -0.135 0.000 1.147 208 P CA 0.851 63.748 63.100 -0.340 0.000 0.790 208 P CB 0.180 31.404 31.700 -0.793 0.000 0.780 209 G N 0.062 108.823 108.800 -0.064 0.000 2.414 209 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 209 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 209 G C 1.578 176.484 174.900 0.010 0.000 1.188 209 G CA 0.743 45.850 45.100 0.011 0.000 0.783 209 G HN 0.130 nan 8.290 nan 0.000 0.537 210 V N 0.790 120.713 119.914 0.016 0.000 2.332 210 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 210 V C 3.051 179.154 176.094 0.015 0.000 1.055 210 V CA 1.616 63.936 62.300 0.033 0.000 1.038 210 V CB -0.682 31.163 31.823 0.037 0.000 0.651 210 V HN 0.245 nan 8.190 nan 0.000 0.450 211 V N -0.423 119.486 119.914 -0.009 0.000 2.255 211 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 211 V C 2.607 178.700 176.094 -0.000 0.000 1.051 211 V CA 2.429 64.724 62.300 -0.010 0.000 1.018 211 V CB -0.895 30.903 31.823 -0.042 0.000 0.641 211 V HN 0.523 nan 8.190 nan 0.000 0.445 212 S N -0.191 115.501 115.700 -0.013 0.000 2.353 212 S HA -0.181 4.288 4.470 -0.001 0.000 0.222 212 S C 1.975 176.584 174.600 0.016 0.000 1.035 212 S CA 1.736 59.933 58.200 -0.005 0.000 1.025 212 S CB -0.277 62.922 63.200 -0.002 0.000 0.902 212 S HN 0.374 nan 8.310 nan 0.000 0.440 213 V N 1.300 121.224 119.914 0.017 0.000 2.594 213 V HA -0.139 3.981 4.120 -0.001 0.000 0.253 213 V C 2.375 178.509 176.094 0.066 0.000 1.069 213 V CA 1.918 64.231 62.300 0.022 0.000 1.082 213 V CB -1.176 30.661 31.823 0.025 0.000 0.680 213 V HN 0.506 nan 8.190 nan 0.000 0.469 214 T N -0.599 113.996 114.554 0.068 0.000 2.770 214 T HA -0.188 4.161 4.350 -0.001 0.000 0.263 214 T C 1.883 176.689 174.700 0.177 0.000 1.039 214 T CA 1.610 63.775 62.100 0.108 0.000 1.142 214 T CB -0.122 68.788 68.868 0.070 0.000 0.868 214 T HN 0.623 nan 8.240 nan 0.000 0.435 215 E N 0.580 120.861 120.200 0.135 0.000 2.058 215 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 215 E C 2.121 178.885 176.600 0.273 0.000 0.997 215 E CA 1.137 57.645 56.400 0.180 0.000 0.801 215 E CB -0.232 29.533 29.700 0.109 0.000 0.746 215 E HN 0.474 nan 8.360 nan 0.000 0.450 216 I N 0.099 120.771 120.570 0.170 0.000 2.142 216 I HA -0.294 3.875 4.170 -0.001 0.000 0.240 216 I C 2.407 178.536 176.117 0.020 0.000 1.078 216 I CA 1.468 62.770 61.300 0.004 0.000 1.343 216 I CB -0.492 37.379 38.000 -0.214 0.000 1.046 216 I HN 0.261 nan 8.210 nan 0.000 0.405 217 Y N 2.107 122.385 120.300 -0.036 0.000 2.081 217 Y HA -0.368 4.181 4.550 -0.001 0.000 0.280 217 Y C 2.258 178.264 175.900 0.176 0.000 1.163 217 Y CA 2.340 60.465 58.100 0.042 0.000 1.135 217 Y CB -0.639 37.854 38.460 0.055 0.000 0.970 217 Y HN 0.222 nan 8.280 nan 0.000 0.498 218 N N -0.845 118.060 118.700 0.341 0.000 2.069 218 N HA -0.243 4.497 4.740 -0.001 0.000 0.191 218 N C 1.725 177.425 175.510 0.318 0.000 1.031 218 N CA 1.260 54.481 53.050 0.286 0.000 0.852 218 N CB -0.540 38.137 38.487 0.316 0.000 1.018 218 N HN 0.370 nan 8.380 nan 0.000 0.423 219 F N 1.074 121.188 119.950 0.273 0.000 2.126 219 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 219 F C 1.871 177.979 175.800 0.513 0.000 1.096 219 F CA 1.332 59.580 58.000 0.414 0.000 1.255 219 F CB -0.311 38.919 39.000 0.384 0.000 0.997 219 F HN 0.034 nan 8.300 nan 0.000 0.479 220 Y N 1.145 121.535 120.300 0.151 0.000 2.089 220 Y HA -0.215 4.335 4.550 -0.001 0.000 0.282 220 Y C 2.467 178.348 175.900 -0.032 0.000 1.139 220 Y CA 1.540 59.675 58.100 0.059 0.000 1.123 220 Y CB -1.150 37.323 38.460 0.021 0.000 0.980 220 Y HN -0.022 nan 8.280 nan 0.000 0.493 221 K N 0.207 120.618 120.400 0.019 0.000 2.026 221 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 221 K C 2.189 178.756 176.600 -0.056 0.000 1.048 221 K CA 1.554 57.789 56.287 -0.086 0.000 0.929 221 K CB -1.372 30.989 32.500 -0.231 0.000 0.713 221 K HN 0.408 nan 8.250 nan 0.000 0.439 222 S N 0.354 116.045 115.700 -0.015 0.000 2.500 222 S HA -0.128 4.341 4.470 -0.001 0.000 0.239 222 S C 1.222 175.649 174.600 -0.287 0.000 0.989 222 S CA 0.968 59.111 58.200 -0.095 0.000 0.951 222 S CB -0.327 62.854 63.200 -0.031 0.000 0.759 222 S HN 0.407 nan 8.310 nan 0.000 0.523 223 H N -0.174 118.763 119.070 -0.221 0.000 2.755 223 H HA 0.451 5.007 4.556 -0.001 0.000 0.273 223 H C 1.634 176.658 175.328 -0.506 0.000 1.055 223 H CA 0.034 55.847 56.048 -0.391 0.000 1.191 223 H CB 0.653 30.064 29.762 -0.585 0.000 1.536 223 H HN 0.462 nan 8.280 nan 0.000 0.529 224 G N 0.334 108.989 108.800 -0.241 0.000 2.205 224 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.261 224 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.261 224 G C 0.072 174.829 174.900 -0.239 0.000 0.980 224 G CA -0.045 44.912 45.100 -0.239 0.000 0.632 224 G HN 0.215 nan 8.290 nan 0.000 0.533 225 F N 1.119 120.944 119.950 -0.209 0.000 2.629 225 F HA 0.284 4.810 4.527 -0.001 0.000 0.377 225 F C 1.855 177.474 175.800 -0.301 0.000 1.101 225 F CA 0.556 58.365 58.000 -0.319 0.000 1.301 225 F CB 0.659 39.313 39.000 -0.575 0.000 1.062 225 F HN -0.099 nan 8.300 nan 0.000 0.583 226 K N 0.876 121.252 120.400 -0.041 0.000 2.393 226 K HA 0.051 4.370 4.320 -0.001 0.000 0.193 226 K C 0.370 176.919 176.600 -0.085 0.000 1.026 226 K CA 0.249 56.496 56.287 -0.066 0.000 1.064 226 K CB -0.249 32.219 32.500 -0.053 0.000 0.833 226 K HN 0.574 nan 8.250 nan 0.000 0.521 227 T N 2.728 117.174 114.554 -0.180 0.000 2.871 227 T HA 0.061 4.410 4.350 -0.001 0.000 0.296 227 T C 0.637 175.383 174.700 0.076 0.000 0.998 227 T CA -0.045 61.995 62.100 -0.100 0.000 1.162 227 T CB 0.305 69.061 68.868 -0.187 0.000 0.947 227 T HN -0.071 nan 8.240 nan 0.000 0.536 228 I N 3.754 124.369 120.570 0.075 0.000 2.648 228 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 228 I C 0.658 176.880 176.117 0.176 0.000 1.153 228 I CA 0.354 61.723 61.300 0.115 0.000 1.426 228 I CB 0.418 38.455 38.000 0.062 0.000 1.381 228 I HN 0.366 nan 8.210 nan 0.000 0.571 232 A N 0.232 122.769 122.820 -0.472 0.000 2.587 232 A HA 0.984 5.303 4.320 -0.001 0.000 0.293 232 A C 0.543 177.510 177.584 -1.028 0.000 1.087 232 A CA 0.362 52.077 52.037 -0.536 0.000 0.692 232 A CB 1.301 20.166 19.000 -0.226 0.000 1.291 232 A HN 2.520 nan 8.150 nan 0.000 0.407 233 S N -0.808 114.433 115.700 -0.766 0.000 3.866 233 S HA -0.133 4.336 4.470 -0.001 0.000 0.427 233 S C -0.540 173.735 174.600 -0.541 0.000 0.891 233 S CA 0.562 58.345 58.200 -0.695 0.000 1.275 233 S CB -1.922 60.520 63.200 -1.263 0.000 0.872 233 S HN 1.059 nan 8.310 nan 0.000 0.562 234 F N 2.241 122.100 119.950 -0.151 0.000 2.384 234 F HA 0.544 5.070 4.527 -0.002 0.000 0.338 234 F C 1.685 177.447 175.800 -0.062 0.000 1.103 234 F CA -0.984 56.963 58.000 -0.088 0.000 1.157 234 F CB 0.592 39.545 39.000 -0.079 0.000 1.167 234 F HN 0.117 nan 8.300 nan 0.000 0.529 235 R N 1.366 121.952 120.500 0.142 0.000 2.153 235 R HA 0.024 4.363 4.340 -0.001 0.000 0.218 235 R C -0.317 176.032 176.300 0.082 0.000 1.072 235 R CA 0.506 56.660 56.100 0.089 0.000 0.990 235 R CB -0.861 29.482 30.300 0.072 0.000 0.889 235 R HN 0.875 nan 8.270 nan 0.000 0.452 236 N N -3.232 115.527 118.700 0.098 0.000 2.708 236 N HA 0.023 4.763 4.740 -0.001 0.000 0.257 236 N C 0.343 175.835 175.510 -0.030 0.000 1.373 236 N CA -0.203 52.867 53.050 0.033 0.000 0.843 236 N CB 0.591 39.097 38.487 0.033 0.000 1.503 236 N HN -0.187 nan 8.380 nan 0.000 0.504 237 T N -3.572 110.944 114.554 -0.063 0.000 2.803 237 T HA -0.041 4.308 4.350 -0.001 0.000 0.269 237 T C 1.860 176.494 174.700 -0.109 0.000 1.052 237 T CA 1.333 63.363 62.100 -0.117 0.000 1.136 237 T CB -1.210 67.605 68.868 -0.088 0.000 0.864 237 T HN 0.706 nan 8.240 nan 0.000 0.467 238 G N 1.850 110.619 108.800 -0.051 0.000 2.476 238 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 238 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 238 G C 1.483 176.357 174.900 -0.042 0.000 1.164 238 G CA 1.006 46.087 45.100 -0.032 0.000 0.768 238 G HN 0.657 nan 8.290 nan 0.000 0.560 239 E N 0.105 120.291 120.200 -0.024 0.000 2.046 239 E HA -0.018 4.331 4.350 -0.001 0.000 0.190 239 E C 2.551 179.067 176.600 -0.139 0.000 0.982 239 E CA 0.613 57.025 56.400 0.020 0.000 0.800 239 E CB -0.170 29.662 29.700 0.220 0.000 0.756 239 E HN 0.498 nan 8.360 nan 0.000 0.449 240 I N 1.523 121.830 120.570 -0.438 0.000 2.151 240 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 240 I C 2.320 178.250 176.117 -0.312 0.000 1.080 240 I CA 1.458 62.363 61.300 -0.659 0.000 1.339 240 I CB -0.342 37.222 38.000 -0.728 0.000 1.039 240 I HN 0.106 nan 8.210 nan 0.000 0.409 241 E N 0.422 120.495 120.200 -0.211 0.000 2.085 241 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 241 E C 1.901 178.437 176.600 -0.106 0.000 0.994 241 E CA 1.281 57.599 56.400 -0.137 0.000 0.801 241 E CB -0.090 29.553 29.700 -0.095 0.000 0.743 241 E HN 0.290 nan 8.360 nan 0.000 0.453 242 E N 0.167 120.319 120.200 -0.081 0.000 2.515 242 E HA -0.071 4.279 4.350 -0.001 0.000 0.201 242 E C 1.026 177.589 176.600 -0.062 0.000 1.071 242 E CA 0.497 56.869 56.400 -0.047 0.000 0.880 242 E CB 0.130 29.822 29.700 -0.013 0.000 0.828 242 E HN 0.212 nan 8.360 nan 0.000 0.540 243 L N -0.858 120.306 121.223 -0.098 0.000 2.966 243 L HA 0.423 4.762 4.340 -0.001 0.000 0.262 243 L C 0.388 177.155 176.870 -0.171 0.000 1.165 243 L CA -0.192 54.578 54.840 -0.116 0.000 0.978 243 L CB 0.294 42.324 42.059 -0.050 0.000 1.337 243 L HN -0.013 nan 8.230 nan 0.000 0.563 244 A N 0.411 123.131 122.820 -0.168 0.000 2.561 244 A HA 0.369 4.688 4.320 -0.001 0.000 0.251 244 A C 1.298 178.734 177.584 -0.247 0.000 1.062 244 A CA 1.250 53.178 52.037 -0.182 0.000 0.761 244 A CB -0.328 18.579 19.000 -0.154 0.000 0.986 244 A HN 0.611 nan 8.150 nan 0.000 0.510 245 G N 0.849 109.507 108.800 -0.237 0.000 2.617 245 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.197 245 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.197 245 G C 0.734 175.505 174.900 -0.215 0.000 1.017 245 G CA 0.017 44.943 45.100 -0.290 0.000 0.713 245 G HN 1.386 nan 8.290 nan 0.000 0.481 246 C N 2.471 121.625 119.300 -0.244 0.000 2.568 246 C HA 0.260 4.719 4.460 -0.001 0.000 0.401 246 C C 2.158 177.155 174.990 0.011 0.000 1.338 246 C CA 1.018 59.943 59.018 -0.155 0.000 1.721 246 C CB -0.223 27.444 27.740 -0.121 0.000 2.624 246 C HN 0.587 nan 8.230 nan 0.000 0.614 247 D N 2.388 122.872 120.400 0.140 0.000 2.177 247 D HA -0.118 4.521 4.640 -0.001 0.000 0.189 247 D C 0.948 177.286 176.300 0.063 0.000 1.002 247 D CA 1.735 55.806 54.000 0.120 0.000 0.845 247 D CB -0.035 40.858 40.800 0.154 0.000 0.960 247 D HN 0.717 nan 8.370 nan 0.000 0.447 248 R N -0.886 119.654 120.500 0.066 0.000 2.855 248 R HA 0.756 5.096 4.340 -0.001 0.000 0.266 248 R C -0.814 175.520 176.300 0.057 0.000 1.034 248 R CA -0.810 55.317 56.100 0.045 0.000 0.944 248 R CB 1.814 32.141 30.300 0.045 0.000 1.219 248 R HN -0.030 nan 8.270 nan 0.000 0.474 249 L N 0.300 121.554 121.223 0.051 0.000 2.505 249 L HA 0.357 4.696 4.340 -0.001 0.000 0.266 249 L C -0.575 176.352 176.870 0.095 0.000 0.954 249 L CA -0.667 54.233 54.840 0.100 0.000 0.852 249 L CB 2.494 44.572 42.059 0.032 0.000 1.282 249 L HN 0.622 nan 8.230 nan 0.000 0.403 250 T N 4.127 118.773 114.554 0.154 0.000 2.829 250 T HA 0.795 5.145 4.350 -0.001 0.000 0.282 250 T C -0.626 174.165 174.700 0.152 0.000 0.990 250 T CA -0.142 62.018 62.100 0.101 0.000 1.028 250 T CB 0.387 69.292 68.868 0.062 0.000 0.951 250 T HN 0.376 nan 8.240 nan 0.000 0.460 251 I N 3.673 124.274 120.570 0.052 0.000 2.607 251 I HA 0.302 4.472 4.170 -0.001 0.000 0.290 251 I C 0.431 176.517 176.117 -0.051 0.000 1.129 251 I CA -1.053 60.258 61.300 0.019 0.000 1.042 251 I CB 2.464 40.403 38.000 -0.103 0.000 1.242 251 I HN 0.709 nan 8.210 nan 0.000 0.421 252 S N 4.641 120.320 115.700 -0.034 0.000 2.566 252 S HA 0.179 4.648 4.470 -0.001 0.000 0.280 252 S C -1.973 172.534 174.600 -0.155 0.000 1.343 252 S CA -0.692 57.470 58.200 -0.063 0.000 1.036 252 S CB 0.558 63.740 63.200 -0.029 0.000 0.866 252 S HN 0.430 nan 8.310 nan 0.000 0.526 253 P HA -0.115 nan 4.420 nan 0.000 0.218 253 P C 1.476 178.679 177.300 -0.162 0.000 1.148 253 P CA 1.281 64.258 63.100 -0.204 0.000 0.822 253 P CB 0.065 31.793 31.700 0.048 0.000 0.784 254 E N 0.340 120.501 120.200 -0.066 0.000 2.017 254 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 254 E C 1.901 178.455 176.600 -0.075 0.000 0.997 254 E CA 1.463 57.845 56.400 -0.031 0.000 0.804 254 E CB -1.345 28.351 29.700 -0.007 0.000 0.757 254 E HN 0.114 nan 8.360 nan 0.000 0.448 255 L N -0.055 121.108 121.223 -0.099 0.000 2.131 255 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 255 L C 2.460 179.212 176.870 -0.196 0.000 1.092 255 L CA 0.431 55.201 54.840 -0.118 0.000 0.759 255 L CB -0.461 41.539 42.059 -0.099 0.000 0.903 255 L HN 0.231 nan 8.230 nan 0.000 0.435 256 L N 0.173 121.191 121.223 -0.341 0.000 2.012 256 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 256 L C 2.772 179.396 176.870 -0.410 0.000 1.073 256 L CA 2.111 56.602 54.840 -0.583 0.000 0.748 256 L CB -1.027 40.303 42.059 -1.214 0.000 0.891 256 L HN 0.183 nan 8.230 nan 0.000 0.431 257 A N -1.464 121.222 122.820 -0.225 0.000 1.883 257 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 257 A C 2.188 179.822 177.584 0.083 0.000 1.186 257 A CA 1.919 54.073 52.037 0.195 0.000 0.624 257 A CB -0.604 18.538 19.000 0.237 0.000 0.822 257 A HN 0.586 nan 8.150 nan 0.000 0.444 258 Q N -0.608 119.193 119.800 0.002 0.000 2.077 258 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 258 Q C 2.164 178.154 176.000 -0.016 0.000 0.989 258 Q CA 1.625 57.423 55.803 -0.008 0.000 0.853 258 Q CB -0.369 28.351 28.738 -0.031 0.000 0.907 258 Q HN 0.703 nan 8.270 nan 0.000 0.418 259 L N 0.350 121.544 121.223 -0.048 0.000 2.046 259 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 259 L C 2.467 179.333 176.870 -0.006 0.000 1.077 259 L CA 1.252 56.063 54.840 -0.049 0.000 0.747 259 L CB -0.405 41.599 42.059 -0.092 0.000 0.896 259 L HN 0.328 nan 8.230 nan 0.000 0.432 260 E N 0.146 120.371 120.200 0.040 0.000 2.150 260 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 260 E C 2.141 178.772 176.600 0.052 0.000 0.985 260 E CA 0.978 57.425 56.400 0.078 0.000 0.814 260 E CB 0.072 29.881 29.700 0.181 0.000 0.752 260 E HN 0.467 nan 8.360 nan 0.000 0.466 261 A N 0.805 123.653 122.820 0.047 0.000 2.066 261 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 261 A C 0.945 178.538 177.584 0.015 0.000 1.157 261 A CA 0.595 52.651 52.037 0.031 0.000 0.670 261 A CB -0.035 18.985 19.000 0.032 0.000 0.804 261 A HN 0.198 nan 8.150 nan 0.000 0.453 262 D N -0.124 120.280 120.400 0.006 0.000 2.277 262 D HA 0.285 4.924 4.640 -0.001 0.000 0.249 262 D C 1.073 177.372 176.300 -0.003 0.000 1.134 262 D CA 0.745 54.744 54.000 -0.002 0.000 0.863 262 D CB 1.276 42.069 40.800 -0.013 0.000 1.143 262 D HN 0.181 nan 8.370 nan 0.000 0.458 263 T N -0.464 114.089 114.554 -0.002 0.000 3.023 263 T HA 0.149 4.498 4.350 -0.001 0.000 0.253 263 T C 0.875 175.573 174.700 -0.003 0.000 1.038 263 T CA -0.385 61.714 62.100 -0.001 0.000 0.962 263 T CB -0.049 68.819 68.868 0.001 0.000 1.018 263 T HN 0.187 nan 8.240 nan 0.000 0.521 264 S N 4.135 119.832 115.700 -0.005 0.000 2.559 264 S HA 0.205 4.674 4.470 -0.001 0.000 0.282 264 S C -2.030 172.565 174.600 -0.008 0.000 1.336 264 S CA -0.671 57.525 58.200 -0.006 0.000 1.037 264 S CB 0.217 63.412 63.200 -0.008 0.000 0.853 264 S HN 0.415 nan 8.310 nan 0.000 0.523 265 P HA 0.119 nan 4.420 nan 0.000 0.272 265 P C -0.915 176.378 177.300 -0.011 0.000 1.223 265 P CA -0.348 62.749 63.100 -0.005 0.000 0.784 265 P CB 0.453 32.154 31.700 0.000 0.000 0.923 266 L N 2.100 123.313 121.223 -0.015 0.000 2.318 266 L HA 0.296 4.636 4.340 -0.001 0.000 0.277 266 L C 0.326 177.183 176.870 -0.022 0.000 1.008 266 L CA -0.679 54.145 54.840 -0.027 0.000 0.846 266 L CB 0.681 42.715 42.059 -0.042 0.000 1.220 266 L HN 0.527 nan 8.230 nan 0.000 0.423 267 E N 4.574 124.767 120.200 -0.012 0.000 2.324 267 E HA 0.018 4.368 4.350 -0.001 0.000 0.271 267 E C -0.379 176.208 176.600 -0.020 0.000 1.028 267 E CA -0.242 56.163 56.400 0.009 0.000 0.890 267 E CB 0.869 30.587 29.700 0.030 0.000 1.004 267 E HN 0.636 nan 8.360 nan 0.000 0.431 268 Q N 3.713 123.497 119.800 -0.028 0.000 2.337 268 Q HA -0.010 4.330 4.340 -0.001 0.000 0.270 268 Q C 0.189 176.113 176.000 -0.127 0.000 1.002 268 Q CA 0.174 55.865 55.803 -0.186 0.000 0.888 268 Q CB 0.769 29.273 28.738 -0.389 0.000 1.222 268 Q HN 0.498 nan 8.270 nan 0.000 0.400 269 K N 3.045 123.318 120.400 -0.211 0.000 2.424 269 K HA 0.254 4.573 4.320 -0.001 0.000 0.198 269 K C -0.005 176.560 176.600 -0.057 0.000 1.190 269 K CA 0.300 56.568 56.287 -0.031 0.000 0.935 269 K CB 0.599 33.075 32.500 -0.041 0.000 1.087 269 K HN 0.569 nan 8.250 nan 0.000 0.524 270 L N 1.316 122.342 121.223 -0.329 0.000 2.309 270 L HA 0.425 4.765 4.340 -0.001 0.000 0.282 270 L C -0.630 175.969 176.870 -0.451 0.000 1.036 270 L CA -0.715 53.933 54.840 -0.320 0.000 0.806 270 L CB 0.878 42.564 42.059 -0.623 0.000 1.220 270 L HN -0.169 nan 8.230 nan 0.000 0.429 271 F N 1.435 121.430 119.950 0.075 0.000 2.611 271 F HA 0.492 5.018 4.527 -0.001 0.000 0.324 271 F C -2.063 173.875 175.800 0.231 0.000 1.061 271 F CA -2.296 55.780 58.000 0.127 0.000 0.954 271 F CB 1.233 40.285 39.000 0.086 0.000 1.301 271 F HN 0.251 nan 8.300 nan 0.000 0.482 272 P HA 0.155 nan 4.420 nan 0.000 0.269 272 P C -0.681 176.736 177.300 0.194 0.000 1.252 272 P CA 0.127 63.365 63.100 0.230 0.000 0.780 272 P CB 0.100 31.898 31.700 0.163 0.000 0.829 273 I N 0.576 121.236 120.570 0.149 0.000 2.498 273 I HA 0.445 4.614 4.170 -0.001 0.000 0.301 273 I C -0.363 175.773 176.117 0.032 0.000 0.984 273 I CA -1.144 60.216 61.300 0.100 0.000 1.204 273 I CB 1.739 39.811 38.000 0.121 0.000 1.362 273 I HN 0.079 nan 8.210 nan 0.000 0.471 274 K N 4.287 124.697 120.400 0.016 0.000 2.326 274 K HA 0.119 4.438 4.320 -0.001 0.000 0.275 274 K C -0.242 176.329 176.600 -0.048 0.000 1.018 274 K CA -0.237 56.041 56.287 -0.015 0.000 0.962 274 K CB 0.701 33.192 32.500 -0.015 0.000 0.953 274 K HN 0.585 nan 8.250 nan 0.000 0.475 275 E N 1.860 122.019 120.200 -0.068 0.000 2.180 275 E HA -0.019 4.330 4.350 -0.001 0.000 0.283 275 E C 0.049 176.579 176.600 -0.116 0.000 1.061 275 E CA 0.077 56.411 56.400 -0.111 0.000 0.861 275 E CB 0.542 30.173 29.700 -0.115 0.000 1.056 275 E HN 0.751 nan 8.360 nan 0.000 0.407 276 T N 1.169 115.629 114.554 -0.156 0.000 3.092 276 T HA 0.160 4.509 4.350 -0.001 0.000 0.273 276 T C -0.058 174.539 174.700 -0.172 0.000 0.898 276 T CA -0.465 61.555 62.100 -0.132 0.000 0.868 276 T CB 0.292 69.102 68.868 -0.096 0.000 1.228 276 T HN 0.280 nan 8.240 nan 0.000 0.555 277 K N 1.910 122.134 120.400 -0.293 0.000 2.203 277 K HA 0.528 4.848 4.320 -0.001 0.000 0.251 277 K C -1.312 175.152 176.600 -0.227 0.000 0.944 277 K CA -0.886 55.208 56.287 -0.322 0.000 0.829 277 K CB 1.384 33.523 32.500 -0.602 0.000 1.125 277 K HN 0.103 nan 8.250 nan 0.000 0.430 278 D N 2.423 122.771 120.400 -0.088 0.000 2.389 278 D HA -0.009 4.630 4.640 -0.001 0.000 0.247 278 D C 0.193 176.508 176.300 0.026 0.000 1.128 278 D CA 0.191 54.167 54.000 -0.041 0.000 0.884 278 D CB 0.862 41.661 40.800 -0.003 0.000 1.194 278 D HN 0.520 nan 8.370 nan 0.000 0.441 279 T N 0.726 115.233 114.554 -0.079 0.000 2.891 279 T HA 0.137 4.487 4.350 -0.001 0.000 0.296 279 T C -2.043 172.699 174.700 0.070 0.000 1.025 279 T CA -1.135 60.894 62.100 -0.118 0.000 1.149 279 T CB 0.216 68.969 68.868 -0.193 0.000 1.007 279 T HN 0.168 nan 8.240 nan 0.000 0.528 280 P HA 0.322 nan 4.420 nan 0.000 0.279 280 P C -0.130 177.293 177.300 0.204 0.000 1.276 280 P CA -0.735 62.497 63.100 0.220 0.000 0.801 280 P CB 0.577 32.461 31.700 0.306 0.000 1.127 281 E N 0.303 120.609 120.200 0.178 0.000 2.608 281 E HA -0.020 4.329 4.350 -0.001 0.000 0.259 281 E C 0.084 176.793 176.600 0.182 0.000 0.951 281 E CA 0.080 56.572 56.400 0.154 0.000 0.945 281 E CB -0.055 29.724 29.700 0.133 0.000 0.916 281 E HN 0.262 nan 8.360 nan 0.000 0.477 282 L N 3.180 124.499 121.223 0.160 0.000 2.559 282 L HA -0.113 4.226 4.340 -0.001 0.000 0.282 282 L C 0.372 177.351 176.870 0.181 0.000 1.232 282 L CA 0.346 55.287 54.840 0.169 0.000 0.885 282 L CB -0.474 41.669 42.059 0.140 0.000 1.131 282 L HN 0.416 nan 8.230 nan 0.000 0.498 283 L N 4.515 125.866 121.223 0.213 0.000 2.283 283 L HA 0.317 4.656 4.340 -0.001 0.000 0.287 283 L C 0.608 177.631 176.870 0.254 0.000 1.073 283 L CA -0.067 54.915 54.840 0.237 0.000 0.822 283 L CB 0.608 42.838 42.059 0.284 0.000 1.186 283 L HN 0.817 nan 8.230 nan 0.000 0.436 284 T N 0.257 114.913 114.554 0.169 0.000 2.913 284 T HA 0.133 4.482 4.350 -0.001 0.000 0.297 284 T C 1.006 175.653 174.700 -0.088 0.000 1.029 284 T CA -0.146 62.012 62.100 0.097 0.000 1.104 284 T CB 0.737 69.632 68.868 0.045 0.000 0.964 284 T HN 0.779 nan 8.240 nan 0.000 0.532 285 E N 1.661 121.585 120.200 -0.460 0.000 2.149 285 E HA -0.346 4.003 4.350 -0.001 0.000 0.215 285 E C 2.264 178.596 176.600 -0.447 0.000 1.055 285 E CA 1.880 57.604 56.400 -1.128 0.000 0.870 285 E CB -0.562 28.519 29.700 -1.032 0.000 0.764 285 E HN 0.898 nan 8.360 nan 0.000 0.463 286 A N -0.016 122.680 122.820 -0.208 0.000 1.972 286 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 286 A C 2.301 179.896 177.584 0.019 0.000 1.169 286 A CA 1.770 53.761 52.037 -0.078 0.000 0.635 286 A CB -0.266 18.704 19.000 -0.050 0.000 0.810 286 A HN 0.248 nan 8.150 nan 0.000 0.446 287 S N -1.204 114.518 115.700 0.037 0.000 2.395 287 S HA -0.038 4.432 4.470 -0.001 0.000 0.225 287 S C 1.616 176.315 174.600 0.164 0.000 1.027 287 S CA 1.037 59.306 58.200 0.115 0.000 0.965 287 S CB -0.501 62.767 63.200 0.113 0.000 0.812 287 S HN 0.646 nan 8.310 nan 0.000 0.482 288 F N 2.883 122.811 119.950 -0.036 0.000 2.069 288 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 288 F C 2.359 178.136 175.800 -0.039 0.000 1.113 288 F CA 1.558 59.548 58.000 -0.016 0.000 1.214 288 F CB -0.181 38.776 39.000 -0.072 0.000 0.978 288 F HN -0.017 nan 8.300 nan 0.000 0.474 289 R N -0.293 120.293 120.500 0.143 0.000 2.096 289 R HA -0.228 4.112 4.340 -0.001 0.000 0.235 289 R C 2.307 178.587 176.300 -0.033 0.000 1.127 289 R CA 1.616 57.743 56.100 0.045 0.000 0.968 289 R CB -0.997 29.351 30.300 0.080 0.000 0.861 289 R HN 0.627 nan 8.270 nan 0.000 0.440 290 W N 2.056 123.284 121.300 -0.119 0.000 2.379 290 W HA 0.013 4.672 4.660 -0.001 0.000 0.307 290 W C 0.755 177.169 176.519 -0.176 0.000 1.200 290 W CA 0.991 58.261 57.345 -0.126 0.000 1.297 290 W CB -0.292 29.117 29.460 -0.086 0.000 1.140 290 W HN -0.009 nan 8.180 nan 0.000 0.507 294 N N 0.595 118.829 118.700 -0.777 0.000 2.422 294 N HA -0.045 4.694 4.740 -0.001 0.000 0.181 294 N C -0.685 174.576 175.510 -0.415 0.000 1.080 294 N CA 0.528 53.142 53.050 -0.727 0.000 0.893 294 N CB 0.258 38.229 38.487 -0.861 0.000 0.973 294 N HN 0.218 nan 8.380 nan 0.000 0.456 295 D N 1.351 121.526 120.400 -0.376 0.000 2.472 295 D HA 0.271 4.911 4.640 -0.001 0.000 0.234 295 D C -2.425 173.682 176.300 -0.323 0.000 1.088 295 D CA -1.937 51.903 54.000 -0.266 0.000 0.882 295 D CB 1.661 42.367 40.800 -0.156 0.000 1.037 295 D HN 0.060 nan 8.370 nan 0.000 0.520 299 H N 0.629 119.487 119.070 -0.353 0.000 2.353 299 H HA -0.185 4.370 4.556 -0.001 0.000 0.298 299 H C 1.472 176.653 175.328 -0.245 0.000 1.103 299 H CA 2.415 58.301 56.048 -0.271 0.000 1.293 299 H CB 0.143 29.748 29.762 -0.262 0.000 1.372 299 H HN 0.522 nan 8.280 nan 0.000 0.501 300 D N -0.029 120.207 120.400 -0.274 0.000 2.097 300 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 300 D C 2.314 178.418 176.300 -0.327 0.000 0.984 300 D CA 0.911 54.771 54.000 -0.232 0.000 0.826 300 D CB 0.098 40.861 40.800 -0.063 0.000 0.973 300 D HN 0.147 nan 8.370 nan 0.000 0.460 301 K N 0.110 120.182 120.400 -0.547 0.000 2.167 301 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 301 K C 1.932 178.124 176.600 -0.680 0.000 1.052 301 K CA 0.080 55.895 56.287 -0.786 0.000 0.956 301 K CB -0.390 31.263 32.500 -1.412 0.000 0.735 301 K HN 0.138 nan 8.250 nan 0.000 0.451 302 L N 1.408 122.364 121.223 -0.445 0.000 1.976 302 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 302 L C 2.189 179.018 176.870 -0.068 0.000 1.071 302 L CA 2.186 57.007 54.840 -0.033 0.000 0.746 302 L CB -1.133 40.952 42.059 0.043 0.000 0.890 302 L HN 0.138 nan 8.230 nan 0.000 0.432 303 A N -0.693 122.051 122.820 -0.127 0.000 1.892 303 A HA -0.355 3.964 4.320 -0.001 0.000 0.218 303 A C 2.134 179.683 177.584 -0.059 0.000 1.188 303 A CA 2.320 54.315 52.037 -0.069 0.000 0.631 303 A CB -1.287 17.613 19.000 -0.167 0.000 0.822 303 A HN 0.652 nan 8.150 nan 0.000 0.447 304 D N -1.195 119.139 120.400 -0.111 0.000 2.117 304 D HA -0.018 4.621 4.640 -0.001 0.000 0.197 304 D C 1.940 178.173 176.300 -0.111 0.000 0.987 304 D CA 1.677 55.621 54.000 -0.093 0.000 0.829 304 D CB -0.431 40.306 40.800 -0.103 0.000 0.961 304 D HN 0.318 nan 8.370 nan 0.000 0.460 305 G N 0.072 108.786 108.800 -0.142 0.000 2.408 305 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 305 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 305 G C 1.737 176.461 174.900 -0.294 0.000 1.150 305 G CA 0.615 45.551 45.100 -0.273 0.000 0.776 305 G HN 0.340 nan 8.290 nan 0.000 0.542 306 I N 0.215 120.727 120.570 -0.096 0.000 2.113 306 I HA -0.179 3.990 4.170 -0.001 0.000 0.238 306 I C 3.037 179.185 176.117 0.053 0.000 1.070 306 I CA 1.115 62.425 61.300 0.017 0.000 1.332 306 I CB -0.231 37.798 38.000 0.048 0.000 1.044 306 I HN 0.068 nan 8.210 nan 0.000 0.402 307 R N 0.159 120.679 120.500 0.033 0.000 2.115 307 R HA -0.252 4.087 4.340 -0.001 0.000 0.239 307 R C 2.503 178.827 176.300 0.041 0.000 1.133 307 R CA 1.784 57.908 56.100 0.040 0.000 0.935 307 R CB -0.601 29.708 30.300 0.015 0.000 0.853 307 R HN 0.326 nan 8.270 nan 0.000 0.433 308 R N -0.192 120.301 120.500 -0.011 0.000 2.096 308 R HA -0.166 4.174 4.340 -0.001 0.000 0.240 308 R C 2.191 178.576 176.300 0.141 0.000 1.139 308 R CA 1.661 57.765 56.100 0.006 0.000 0.952 308 R CB -0.198 30.052 30.300 -0.083 0.000 0.854 308 R HN 0.149 nan 8.270 nan 0.000 0.436 309 F N 0.070 120.051 119.950 0.051 0.000 2.206 309 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 309 F C 2.454 178.274 175.800 0.033 0.000 1.090 309 F CA 0.666 58.692 58.000 0.044 0.000 1.323 309 F CB -1.064 37.957 39.000 0.035 0.000 1.028 309 F HN 0.089 nan 8.300 nan 0.000 0.492 310 A N 0.067 123.025 122.820 0.228 0.000 1.902 310 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 310 A C 2.506 180.155 177.584 0.109 0.000 1.181 310 A CA 1.854 53.974 52.037 0.137 0.000 0.623 310 A CB -1.266 17.802 19.000 0.113 0.000 0.818 310 A HN 0.273 nan 8.150 nan 0.000 0.443 311 A N 0.356 123.240 122.820 0.107 0.000 1.873 311 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 311 A C 1.743 179.379 177.584 0.087 0.000 1.193 311 A CA 2.070 54.157 52.037 0.083 0.000 0.629 311 A CB -0.798 18.246 19.000 0.073 0.000 0.826 311 A HN 0.465 nan 8.150 nan 0.000 0.447 312 D N -1.135 119.337 120.400 0.120 0.000 2.221 312 D HA -0.137 4.502 4.640 -0.001 0.000 0.204 312 D C 2.001 178.345 176.300 0.073 0.000 0.982 312 D CA 1.538 55.602 54.000 0.108 0.000 0.857 312 D CB -0.295 40.599 40.800 0.157 0.000 0.934 312 D HN 0.544 nan 8.370 nan 0.000 0.475 313 Q N 0.546 120.388 119.800 0.071 0.000 2.050 313 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 313 Q C 2.245 178.267 176.000 0.038 0.000 0.980 313 Q CA 1.252 57.080 55.803 0.041 0.000 0.840 313 Q CB -0.211 28.550 28.738 0.039 0.000 0.898 313 Q HN 0.322 nan 8.270 nan 0.000 0.424 314 V N -1.483 118.458 119.914 0.045 0.000 2.453 314 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 314 V C 2.129 178.244 176.094 0.035 0.000 1.048 314 V CA 2.309 64.632 62.300 0.037 0.000 1.049 314 V CB -1.463 30.383 31.823 0.037 0.000 0.672 314 V HN 0.564 nan 8.190 nan 0.000 0.457 315 T N -1.003 113.575 114.554 0.040 0.000 2.867 315 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 315 T C 2.067 176.786 174.700 0.032 0.000 1.057 315 T CA 1.629 63.750 62.100 0.036 0.000 1.136 315 T CB -0.448 68.444 68.868 0.040 0.000 0.874 315 T HN 0.427 nan 8.240 nan 0.000 0.466 316 L N 0.538 121.781 121.223 0.032 0.000 2.042 316 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 316 L C 2.422 179.304 176.870 0.020 0.000 1.076 316 L CA 2.248 57.102 54.840 0.024 0.000 0.749 316 L CB -0.712 41.357 42.059 0.018 0.000 0.893 316 L HN 0.502 nan 8.230 nan 0.000 0.432 317 E N -0.456 119.757 120.200 0.021 0.000 2.072 317 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 317 E C 1.179 177.791 176.600 0.020 0.000 0.982 317 E CA 0.361 56.773 56.400 0.020 0.000 0.803 317 E CB 0.041 29.753 29.700 0.021 0.000 0.755 317 E HN 0.383 nan 8.360 nan 0.000 0.453 321 S N 0.893 116.603 115.700 0.018 0.000 2.370 321 S HA -0.182 4.287 4.470 -0.001 0.000 0.226 321 S C 1.724 176.333 174.600 0.015 0.000 1.033 321 S CA 1.948 60.157 58.200 0.016 0.000 1.011 321 S CB 0.068 63.277 63.200 0.015 0.000 0.852 321 S HN 0.313 nan 8.310 nan 0.000 0.457 322 K N 0.752 121.162 120.400 0.016 0.000 2.009 322 K HA -0.065 4.254 4.320 -0.001 0.000 0.210 322 K C 2.391 179.000 176.600 0.015 0.000 1.049 322 K CA 1.474 57.770 56.287 0.015 0.000 0.929 322 K CB -0.179 32.331 32.500 0.016 0.000 0.714 322 K HN 0.305 nan 8.250 nan 0.000 0.440 323 K N 0.655 121.065 120.400 0.017 0.000 2.152 323 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 323 K C 2.074 178.684 176.600 0.017 0.000 1.048 323 K CA 0.962 57.260 56.287 0.018 0.000 0.933 323 K CB -0.310 32.202 32.500 0.020 0.000 0.721 323 K HN 0.127 nan 8.250 nan 0.000 0.447 324 I N 1.842 122.422 120.570 0.016 0.000 2.099 324 I HA -0.251 3.919 4.170 -0.001 0.000 0.239 324 I C 2.600 178.723 176.117 0.010 0.000 1.066 324 I CA 1.774 63.082 61.300 0.014 0.000 1.324 324 I CB -1.472 36.536 38.000 0.013 0.000 1.037 324 I HN 0.190 nan 8.210 nan 0.000 0.401 325 S N 0.204 115.910 115.700 0.010 0.000 2.481 325 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 325 S C 1.142 175.747 174.600 0.008 0.000 0.996 325 S CA 0.127 58.332 58.200 0.008 0.000 0.942 325 S CB -0.690 62.515 63.200 0.008 0.000 0.768 325 S HN 0.564 nan 8.310 nan 0.000 0.520 326 Q N 1.877 121.683 119.800 0.010 0.000 3.159 326 Q HA 0.304 4.644 4.340 -0.001 0.000 0.280 326 Q C -0.207 175.799 176.000 0.010 0.000 1.403 326 Q CA 0.018 55.827 55.803 0.010 0.000 0.957 326 Q CB 0.054 28.800 28.738 0.013 0.000 1.729 326 Q HN 0.278 nan 8.270 nan 0.000 0.551 327 R N 0.000 120.504 120.500 0.007 0.000 2.786 327 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 327 R CA 0.000 56.103 56.100 0.005 0.000 0.921 327 R CB 0.000 30.302 30.300 0.003 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535