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 2puf_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLEQNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 0.000 174.565 174.700 -0.224 0.000 1.109 3 T CA 0.000 62.121 62.100 0.035 0.000 1.349 3 T CB 0.000 68.879 68.868 0.019 0.000 0.612 4 I N 1.858 122.272 120.570 -0.260 0.000 2.163 4 I HA -0.133 4.035 4.170 -0.002 0.000 0.243 4 I C 2.321 178.303 176.117 -0.225 0.000 1.085 4 I CA 1.717 62.795 61.300 -0.370 0.000 1.347 4 I CB -0.102 37.779 38.000 -0.198 0.000 1.044 4 I HN 0.712 nan 8.210 nan 0.000 0.408 5 K N 0.450 120.773 120.400 -0.128 0.000 2.286 5 K HA -0.223 4.096 4.320 -0.002 0.000 0.203 5 K C 1.377 177.923 176.600 -0.090 0.000 1.045 5 K CA 1.701 57.935 56.287 -0.088 0.000 0.935 5 K CB 0.020 32.489 32.500 -0.051 0.000 0.737 5 K HN 0.407 nan 8.250 nan 0.000 0.460 6 D N -0.921 119.415 120.400 -0.108 0.000 2.216 6 D HA -0.073 4.566 4.640 -0.002 0.000 0.208 6 D C 1.765 178.000 176.300 -0.108 0.000 0.960 6 D CA 0.795 54.745 54.000 -0.084 0.000 0.861 6 D CB 0.072 40.842 40.800 -0.051 0.000 0.985 6 D HN -0.002 nan 8.370 nan 0.000 0.493 7 V N 1.227 121.026 119.914 -0.191 0.000 2.407 7 V HA -0.042 4.077 4.120 -0.002 0.000 0.245 7 V C 2.563 178.568 176.094 -0.148 0.000 1.041 7 V CA 1.388 63.577 62.300 -0.186 0.000 1.040 7 V CB -1.051 30.587 31.823 -0.308 0.000 0.671 7 V HN 0.117 nan 8.190 nan 0.000 0.455 8 A N 0.928 123.653 122.820 -0.158 0.000 1.908 8 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 8 A C 2.262 179.795 177.584 -0.085 0.000 1.181 8 A CA 2.528 54.492 52.037 -0.120 0.000 0.627 8 A CB -0.526 18.408 19.000 -0.110 0.000 0.818 8 A HN 0.546 nan 8.150 nan 0.000 0.445 9 K N -0.167 120.188 120.400 -0.075 0.000 1.978 9 K HA -0.189 4.130 4.320 -0.002 0.000 0.214 9 K C 2.161 178.735 176.600 -0.044 0.000 1.049 9 K CA 1.984 58.240 56.287 -0.052 0.000 0.939 9 K CB -0.336 32.138 32.500 -0.044 0.000 0.721 9 K HN 0.236 nan 8.250 nan 0.000 0.441 10 R N -0.026 120.448 120.500 -0.043 0.000 2.170 10 R HA -0.058 4.280 4.340 -0.002 0.000 0.242 10 R C 1.643 177.923 176.300 -0.033 0.000 1.145 10 R CA 1.689 57.772 56.100 -0.029 0.000 0.984 10 R CB -0.595 29.692 30.300 -0.022 0.000 0.869 10 R HN 0.379 nan 8.270 nan 0.000 0.455 11 A N 0.478 123.267 122.820 -0.051 0.000 2.251 11 A HA 0.048 4.366 4.320 -0.002 0.000 0.209 11 A C 0.042 177.595 177.584 -0.052 0.000 1.187 11 A CA 0.352 52.355 52.037 -0.057 0.000 0.823 11 A CB -0.824 18.124 19.000 -0.087 0.000 0.846 11 A HN 0.697 nan 8.150 nan 0.000 0.486 12 N N -1.637 117.036 118.700 -0.045 0.000 2.699 12 N HA -0.088 4.650 4.740 -0.002 0.000 0.256 12 N C -0.311 175.172 175.510 -0.045 0.000 0.993 12 N CA 0.693 53.719 53.050 -0.039 0.000 0.759 12 N CB -2.378 36.092 38.487 -0.029 0.000 0.906 12 N HN 1.177 nan 8.380 nan 0.000 0.541 13 V N -4.981 114.899 119.914 -0.056 0.000 3.120 13 V HA 0.815 4.934 4.120 -0.002 0.000 0.303 13 V C 0.407 176.463 176.094 -0.062 0.000 1.238 13 V CA -0.706 61.557 62.300 -0.061 0.000 1.008 13 V CB 1.428 33.204 31.823 -0.078 0.000 1.064 13 V HN 0.588 nan 8.190 nan 0.000 0.434 14 S N 1.525 117.193 115.700 -0.052 0.000 2.568 14 S HA 0.153 4.622 4.470 -0.002 0.000 0.282 14 S C 1.514 176.079 174.600 -0.058 0.000 1.338 14 S CA 0.641 58.813 58.200 -0.046 0.000 1.045 14 S CB 1.027 64.210 63.200 -0.029 0.000 0.873 14 S HN 2.119 nan 8.310 nan 0.000 0.516 15 T N 0.978 115.496 114.554 -0.060 0.000 2.759 15 T HA -0.154 4.195 4.350 -0.002 0.000 0.269 15 T C 1.759 176.422 174.700 -0.061 0.000 1.042 15 T CA 1.860 63.913 62.100 -0.079 0.000 1.140 15 T CB -1.708 67.116 68.868 -0.073 0.000 0.864 15 T HN 0.737 nan 8.240 nan 0.000 0.455 16 T N 1.575 116.115 114.554 -0.023 0.000 2.778 16 T HA -0.136 4.212 4.350 -0.002 0.000 0.269 16 T C 2.072 176.827 174.700 0.091 0.000 1.050 16 T CA 1.850 63.969 62.100 0.032 0.000 1.137 16 T CB -0.902 68.008 68.868 0.069 0.000 0.860 16 T HN 0.517 nan 8.240 nan 0.000 0.468 17 T N 1.629 116.192 114.554 0.014 0.000 2.770 17 T HA -0.035 4.314 4.350 -0.002 0.000 0.258 17 T C 2.279 176.932 174.700 -0.079 0.000 1.039 17 T CA 1.058 63.148 62.100 -0.017 0.000 1.143 17 T CB -0.391 68.435 68.868 -0.071 0.000 0.866 17 T HN 0.250 nan 8.240 nan 0.000 0.428 18 V N 1.586 121.424 119.914 -0.126 0.000 2.380 18 V HA -0.187 3.932 4.120 -0.002 0.000 0.251 18 V C 2.612 178.601 176.094 -0.175 0.000 1.063 18 V CA 2.084 64.269 62.300 -0.193 0.000 1.055 18 V CB -1.147 30.550 31.823 -0.210 0.000 0.657 18 V HN 0.493 nan 8.190 nan 0.000 0.455 19 S N -0.785 114.838 115.700 -0.129 0.000 2.345 19 S HA -0.210 4.259 4.470 -0.002 0.000 0.219 19 S C 2.061 176.567 174.600 -0.155 0.000 1.031 19 S CA 1.048 59.164 58.200 -0.140 0.000 0.984 19 S CB -0.560 62.533 63.200 -0.179 0.000 0.874 19 S HN 0.696 nan 8.310 nan 0.000 0.451 20 H N 0.841 119.855 119.070 -0.094 0.000 2.518 20 H HA -0.048 4.506 4.556 -0.003 0.000 0.294 20 H C 2.159 177.416 175.328 -0.119 0.000 1.083 20 H CA 1.602 57.598 56.048 -0.086 0.000 1.264 20 H CB -0.248 29.463 29.762 -0.084 0.000 1.370 20 H HN 0.512 nan 8.280 nan 0.000 0.560 21 V N -1.693 118.162 119.914 -0.098 0.000 2.949 21 V HA -0.023 4.096 4.120 -0.002 0.000 0.245 21 V C 2.154 178.124 176.094 -0.207 0.000 1.086 21 V CA 0.517 62.687 62.300 -0.217 0.000 1.097 21 V CB -0.293 31.261 31.823 -0.449 0.000 0.762 21 V HN -0.004 nan 8.190 nan 0.000 0.470 22 I N 2.728 123.183 120.570 -0.191 0.000 2.394 22 I HA -0.079 4.090 4.170 -0.002 0.000 0.251 22 I C 1.946 178.102 176.117 0.064 0.000 1.136 22 I CA 1.527 62.804 61.300 -0.039 0.000 1.425 22 I CB -0.571 37.437 38.000 0.014 0.000 1.079 22 I HN 0.532 nan 8.210 nan 0.000 0.425 23 N N 0.013 118.723 118.700 0.016 0.000 2.200 23 N HA 0.054 4.793 4.740 -0.002 0.000 0.224 23 N C -0.038 175.506 175.510 0.056 0.000 1.179 23 N CA -0.111 52.961 53.050 0.036 0.000 0.877 23 N CB 0.649 39.135 38.487 -0.003 0.000 1.072 23 N HN -0.015 nan 8.380 nan 0.000 0.519 24 K N 0.614 121.055 120.400 0.069 0.000 3.078 24 K HA -0.175 4.144 4.320 -0.002 0.000 0.261 24 K C 0.992 177.654 176.600 0.104 0.000 0.947 24 K CA 0.739 57.078 56.287 0.088 0.000 0.702 24 K CB -1.748 30.811 32.500 0.098 0.000 1.318 24 K HN 0.215 nan 8.250 nan 0.000 0.473 25 T N -1.340 113.297 114.554 0.138 0.000 3.081 25 T HA 0.040 4.389 4.350 -0.002 0.000 0.255 25 T C 0.433 175.282 174.700 0.248 0.000 1.113 25 T CA 0.887 63.093 62.100 0.177 0.000 1.082 25 T CB 0.051 68.981 68.868 0.103 0.000 0.939 25 T HN 0.560 nan 8.240 nan 0.000 0.506 26 R N -0.804 119.837 120.500 0.234 0.000 2.664 26 R HA 0.417 4.756 4.340 -0.002 0.000 0.266 26 R C -1.266 175.055 176.300 0.035 0.000 1.046 26 R CA -0.944 55.199 56.100 0.072 0.000 0.885 26 R CB -0.074 30.135 30.300 -0.152 0.000 1.254 26 R HN 0.040 nan 8.270 nan 0.000 0.465 27 F N 2.576 122.499 119.950 -0.045 0.000 2.607 27 F HA 0.397 4.923 4.527 -0.002 0.000 0.374 27 F C -0.920 174.847 175.800 -0.055 0.000 1.104 27 F CA 0.748 58.728 58.000 -0.034 0.000 1.296 27 F CB 0.840 39.824 39.000 -0.027 0.000 1.085 27 F HN 0.234 nan 8.300 nan 0.000 0.584 28 V N 5.788 124.917 119.914 -1.309 0.000 2.808 28 V HA 0.600 4.719 4.120 -0.002 0.000 0.308 28 V C -0.012 175.387 176.094 -1.158 0.000 1.099 28 V CA -0.898 60.824 62.300 -0.963 0.000 0.920 28 V CB 1.248 32.800 31.823 -0.452 0.000 1.014 28 V HN 1.152 nan 8.190 nan 0.000 0.425 29 A N 2.480 124.899 122.820 -0.668 0.000 2.547 29 A HA 0.168 4.487 4.320 -0.002 0.000 0.233 29 A C 1.211 178.686 177.584 -0.182 0.000 1.067 29 A CA 0.375 52.246 52.037 -0.276 0.000 0.763 29 A CB 0.063 19.018 19.000 -0.076 0.000 1.007 29 A HN 0.986 nan 8.150 nan 0.000 0.506 30 E N 0.364 120.541 120.200 -0.038 0.000 2.051 30 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 30 E C 1.776 178.371 176.600 -0.008 0.000 0.991 30 E CA 1.685 58.084 56.400 -0.001 0.000 0.799 30 E CB -0.016 29.714 29.700 0.050 0.000 0.748 30 E HN 0.873 nan 8.360 nan 0.000 0.449 31 E N -0.265 119.931 120.200 -0.007 0.000 2.013 31 E HA -0.215 4.134 4.350 -0.002 0.000 0.202 31 E C 2.110 178.691 176.600 -0.033 0.000 1.018 31 E CA 2.594 58.989 56.400 -0.008 0.000 0.834 31 E CB -0.058 29.637 29.700 -0.007 0.000 0.770 31 E HN 0.299 nan 8.360 nan 0.000 0.459 32 T N 0.023 114.538 114.554 -0.064 0.000 2.649 32 T HA -0.322 4.027 4.350 -0.002 0.000 0.268 32 T C 1.877 176.498 174.700 -0.131 0.000 1.036 32 T CA 1.752 63.793 62.100 -0.099 0.000 1.157 32 T CB -0.536 68.255 68.868 -0.128 0.000 0.861 32 T HN 0.149 nan 8.240 nan 0.000 0.445 33 R N 1.635 122.050 120.500 -0.142 0.000 2.103 33 R HA -0.153 4.186 4.340 -0.002 0.000 0.234 33 R C 2.514 178.765 176.300 -0.083 0.000 1.132 33 R CA 2.278 58.280 56.100 -0.163 0.000 0.925 33 R CB -0.527 29.721 30.300 -0.086 0.000 0.842 33 R HN 0.651 nan 8.270 nan 0.000 0.430 34 N N -0.212 118.516 118.700 0.048 0.000 2.036 34 N HA -0.237 4.502 4.740 -0.002 0.000 0.195 34 N C 1.874 177.447 175.510 0.104 0.000 1.037 34 N CA 1.258 54.394 53.050 0.143 0.000 0.855 34 N CB -0.300 38.245 38.487 0.096 0.000 1.033 34 N HN 0.326 nan 8.380 nan 0.000 0.423 35 A N 1.150 123.983 122.820 0.021 0.000 1.884 35 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 35 A C 2.490 180.065 177.584 -0.014 0.000 1.197 35 A CA 1.603 53.642 52.037 0.003 0.000 0.637 35 A CB -1.171 17.813 19.000 -0.027 0.000 0.827 35 A HN 0.157 nan 8.150 nan 0.000 0.450 36 V N -1.843 118.009 119.914 -0.105 0.000 2.252 36 V HA -0.347 3.772 4.120 -0.002 0.000 0.249 36 V C 2.255 178.301 176.094 -0.080 0.000 1.056 36 V CA 2.280 64.467 62.300 -0.189 0.000 1.022 36 V CB -0.911 30.664 31.823 -0.414 0.000 0.641 36 V HN 0.808 nan 8.190 nan 0.000 0.445 37 W N -0.447 120.843 121.300 -0.017 0.000 2.301 37 W HA -0.303 4.357 4.660 0.000 0.000 0.325 37 W C 2.598 179.108 176.519 -0.014 0.000 1.250 37 W CA 1.362 58.701 57.345 -0.010 0.000 1.261 37 W CB -0.616 28.837 29.460 -0.011 0.000 1.157 37 W HN 0.293 nan 8.180 nan 0.000 0.473 38 A N 0.632 123.609 122.820 0.263 0.000 1.859 38 A HA -0.306 4.012 4.320 -0.002 0.000 0.218 38 A C 1.957 179.605 177.584 0.107 0.000 1.209 38 A CA 3.145 55.264 52.037 0.137 0.000 0.639 38 A CB -1.632 17.420 19.000 0.086 0.000 0.835 38 A HN 0.340 nan 8.150 nan 0.000 0.450 39 A N -0.507 122.361 122.820 0.080 0.000 1.917 39 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 39 A C 2.098 179.733 177.584 0.085 0.000 1.182 39 A CA 1.766 53.834 52.037 0.053 0.000 0.633 39 A CB -0.628 18.375 19.000 0.007 0.000 0.819 39 A HN 0.492 nan 8.150 nan 0.000 0.448 40 I N -0.915 119.741 120.570 0.144 0.000 2.194 40 I HA -0.233 3.935 4.170 -0.002 0.000 0.246 40 I C 2.366 178.596 176.117 0.189 0.000 1.093 40 I CA 1.825 63.270 61.300 0.242 0.000 1.355 40 I CB -0.671 37.621 38.000 0.488 0.000 1.046 40 I HN 0.230 nan 8.210 nan 0.000 0.413 41 K N 1.069 121.540 120.400 0.118 0.000 2.005 41 K HA -0.123 4.195 4.320 -0.002 0.000 0.206 41 K C 1.931 178.457 176.600 -0.123 0.000 1.044 41 K CA 1.253 57.510 56.287 -0.051 0.000 0.942 41 K CB -0.576 31.887 32.500 -0.061 0.000 0.727 41 K HN 0.444 nan 8.250 nan 0.000 0.439 42 E N 0.804 121.001 120.200 -0.006 0.000 2.058 42 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 42 E C 1.643 178.321 176.600 0.129 0.000 0.997 42 E CA 0.962 57.394 56.400 0.052 0.000 0.801 42 E CB -0.391 29.345 29.700 0.059 0.000 0.746 42 E HN -0.024 nan 8.360 nan 0.000 0.450 43 L N 0.696 121.985 121.223 0.109 0.000 2.456 43 L HA -0.049 4.290 4.340 -0.002 0.000 0.224 43 L C -0.141 176.872 176.870 0.239 0.000 1.148 43 L CA 1.324 56.250 54.840 0.142 0.000 0.825 43 L CB -1.702 40.413 42.059 0.094 0.000 0.937 43 L HN 0.395 nan 8.230 nan 0.000 0.450 44 H N -1.959 117.178 119.070 0.112 0.000 2.740 44 H HA -0.255 4.299 4.556 -0.003 0.000 0.327 44 H C -0.387 175.037 175.328 0.161 0.000 1.077 44 H CA 0.478 56.592 56.048 0.109 0.000 1.088 44 H CB -1.564 28.238 29.762 0.068 0.000 1.619 44 H HN 0.238 nan 8.280 nan 0.000 0.386 45 Y N 1.427 121.788 120.300 0.102 0.000 2.320 45 Y HA 0.494 5.042 4.550 -0.002 0.000 0.334 45 Y C -0.311 175.638 175.900 0.082 0.000 1.055 45 Y CA -0.750 57.403 58.100 0.087 0.000 1.143 45 Y CB 1.524 40.027 38.460 0.072 0.000 1.193 45 Y HN 0.321 nan 8.280 nan 0.000 0.477 46 S N 8.981 124.404 115.700 -0.461 0.000 2.669 46 S HA 0.525 4.993 4.470 -0.002 0.000 0.315 46 S C -2.795 171.306 174.600 -0.832 0.000 1.106 46 S CA -1.615 56.287 58.200 -0.496 0.000 1.107 46 S CB 0.192 63.282 63.200 -0.183 0.000 0.990 46 S HN 0.547 nan 8.310 nan 0.000 0.471 47 P HA 0.039 nan 4.420 nan 0.000 0.266 47 P C -0.629 176.524 177.300 -0.246 0.000 1.193 47 P CA 0.040 62.754 63.100 -0.642 0.000 0.770 47 P CB 0.449 31.989 31.700 -0.266 0.000 0.836 48 S N 1.385 117.038 115.700 -0.078 0.000 2.399 48 S HA 0.407 4.876 4.470 -0.002 0.000 0.301 48 S C 1.383 175.956 174.600 -0.045 0.000 1.093 48 S CA -0.125 58.048 58.200 -0.044 0.000 1.077 48 S CB -0.138 63.064 63.200 0.003 0.000 0.980 48 S HN 0.439 nan 8.310 nan 0.000 0.494 49 A N 5.302 128.086 122.820 -0.060 0.000 1.908 49 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 49 A C 2.318 179.860 177.584 -0.070 0.000 1.181 49 A CA 1.947 53.942 52.037 -0.070 0.000 0.627 49 A CB -1.292 17.665 19.000 -0.071 0.000 0.818 49 A HN 1.457 nan 8.150 nan 0.000 0.445 50 V N -0.589 119.294 119.914 -0.051 0.000 2.392 50 V HA -0.186 3.933 4.120 -0.002 0.000 0.249 50 V C 2.475 178.544 176.094 -0.041 0.000 1.059 50 V CA 2.547 64.820 62.300 -0.045 0.000 1.051 50 V CB -1.065 30.741 31.823 -0.028 0.000 0.658 50 V HN 0.614 nan 8.190 nan 0.000 0.455 51 A N 0.687 123.489 122.820 -0.030 0.000 1.841 51 A HA -0.194 4.124 4.320 -0.002 0.000 0.214 51 A C 2.454 180.017 177.584 -0.036 0.000 1.195 51 A CA 1.963 53.987 52.037 -0.021 0.000 0.611 51 A CB -0.844 18.156 19.000 0.000 0.000 0.835 51 A HN 0.652 nan 8.150 nan 0.000 0.443 52 R N 0.038 120.511 120.500 -0.046 0.000 2.127 52 R HA -0.123 4.216 4.340 -0.002 0.000 0.238 52 R C 1.972 178.204 176.300 -0.113 0.000 1.134 52 R CA 2.007 58.067 56.100 -0.066 0.000 0.975 52 R CB -0.248 30.013 30.300 -0.066 0.000 0.865 52 R HN 0.511 nan 8.270 nan 0.000 0.447 53 S N 0.554 116.173 115.700 -0.135 0.000 2.425 53 S HA -0.064 4.405 4.470 -0.002 0.000 0.225 53 S C 1.624 176.161 174.600 -0.106 0.000 1.024 53 S CA 0.625 58.713 58.200 -0.186 0.000 0.951 53 S CB -0.151 62.933 63.200 -0.192 0.000 0.796 53 S HN 0.355 nan 8.310 nan 0.000 0.498 54 L N 1.303 122.487 121.223 -0.065 0.000 2.353 54 L HA 0.028 4.367 4.340 -0.002 0.000 0.220 54 L C 1.941 178.794 176.870 -0.028 0.000 1.133 54 L CA 1.558 56.376 54.840 -0.036 0.000 0.798 54 L CB -0.137 41.908 42.059 -0.024 0.000 0.922 54 L HN 0.029 nan 8.230 nan 0.000 0.445 55 K N -0.626 119.752 120.400 -0.037 0.000 2.108 55 K HA 0.070 4.389 4.320 -0.002 0.000 0.204 55 K C 1.860 178.454 176.600 -0.010 0.000 1.036 55 K CA 1.430 57.704 56.287 -0.022 0.000 0.965 55 K CB -0.101 32.385 32.500 -0.024 0.000 0.804 55 K HN 0.362 nan 8.250 nan 0.000 0.454 56 V N -0.398 119.500 119.914 -0.026 0.000 3.510 56 V HA 0.045 4.163 4.120 -0.002 0.000 0.270 56 V C 0.014 176.177 176.094 0.115 0.000 1.201 56 V CA 0.692 63.015 62.300 0.039 0.000 1.166 56 V CB -1.156 30.694 31.823 0.046 0.000 0.825 56 V HN 0.438 nan 8.190 nan 0.000 0.484 57 N N 2.113 120.835 118.700 0.036 0.000 2.727 57 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 57 N C -0.246 175.362 175.510 0.164 0.000 1.040 57 N CA 1.306 54.401 53.050 0.075 0.000 0.712 57 N CB -1.607 36.929 38.487 0.082 0.000 0.912 57 N HN 1.189 nan 8.380 nan 0.000 0.545 58 H N -3.049 116.019 119.070 -0.003 0.000 3.069 58 H HA 0.192 4.747 4.556 -0.002 0.000 0.294 58 H C 0.415 175.720 175.328 -0.038 0.000 1.144 58 H CA -0.062 55.979 56.048 -0.011 0.000 1.579 58 H CB 0.007 29.763 29.762 -0.010 0.000 2.174 58 H HN 0.083 nan 8.280 nan 0.000 0.456 59 T N -0.048 114.476 114.554 -0.049 0.000 3.043 59 T HA -0.019 4.330 4.350 -0.002 0.000 0.263 59 T C 1.061 175.689 174.700 -0.120 0.000 1.094 59 T CA 0.726 62.764 62.100 -0.103 0.000 1.127 59 T CB -0.079 68.770 68.868 -0.033 0.000 0.905 59 T HN 0.705 nan 8.240 nan 0.000 0.490 60 K N 0.711 121.060 120.400 -0.085 0.000 3.192 60 K HA -0.136 4.183 4.320 -0.002 0.000 0.278 60 K C -1.047 175.340 176.600 -0.356 0.000 1.164 60 K CA 0.737 56.790 56.287 -0.388 0.000 0.816 60 K CB -1.888 30.423 32.500 -0.314 0.000 1.256 60 K HN 0.588 nan 8.250 nan 0.000 0.497 61 S N 0.076 115.747 115.700 -0.047 0.000 2.575 61 S HA 0.699 5.168 4.470 -0.002 0.000 0.278 61 S C -0.476 174.245 174.600 0.203 0.000 1.139 61 S CA -0.702 57.560 58.200 0.104 0.000 0.954 61 S CB 1.383 64.609 63.200 0.044 0.000 1.054 61 S HN 0.436 nan 8.310 nan 0.000 0.483 62 I N -0.321 120.406 120.570 0.262 0.000 2.525 62 I HA 0.949 5.117 4.170 -0.002 0.000 0.301 62 I C 0.369 176.541 176.117 0.092 0.000 0.992 62 I CA -0.532 60.875 61.300 0.179 0.000 1.162 62 I CB 1.041 39.156 38.000 0.191 0.000 1.332 62 I HN 0.641 nan 8.210 nan 0.000 0.458 63 G N 4.699 113.520 108.800 0.035 0.000 2.412 63 G HA2 0.621 4.579 3.960 -0.002 0.000 0.318 63 G HA3 0.621 4.579 3.960 -0.002 0.000 0.318 63 G C -1.375 173.497 174.900 -0.046 0.000 1.146 63 G CA -0.553 44.538 45.100 -0.014 0.000 0.882 63 G HN 0.614 nan 8.290 nan 0.000 0.501 64 L N 2.029 123.195 121.223 -0.095 0.000 2.377 64 L HA 0.444 4.783 4.340 -0.002 0.000 0.270 64 L C -0.823 175.919 176.870 -0.214 0.000 0.991 64 L CA -1.225 53.534 54.840 -0.135 0.000 0.851 64 L CB 1.328 43.308 42.059 -0.132 0.000 1.218 64 L HN 0.362 nan 8.230 nan 0.000 0.420 65 L N 5.141 126.245 121.223 -0.198 0.000 2.422 65 L HA 0.639 4.977 4.340 -0.002 0.000 0.256 65 L C 0.495 177.204 176.870 -0.268 0.000 1.202 65 L CA 0.015 54.714 54.840 -0.235 0.000 1.119 65 L CB 0.091 42.054 42.059 -0.160 0.000 1.383 65 L HN 0.718 nan 8.230 nan 0.000 0.411 66 A N 1.892 124.504 122.820 -0.347 0.000 2.259 66 A HA 0.511 4.830 4.320 -0.002 0.000 0.278 66 A C 1.148 178.434 177.584 -0.496 0.000 1.107 66 A CA 0.182 51.965 52.037 -0.423 0.000 0.828 66 A CB 0.382 19.110 19.000 -0.453 0.000 1.111 66 A HN 0.570 nan 8.150 nan 0.000 0.498 67 T N -0.544 113.616 114.554 -0.656 0.000 2.983 67 T HA 0.270 4.619 4.350 -0.002 0.000 0.250 67 T C 0.679 174.830 174.700 -0.915 0.000 1.037 67 T CA 1.373 63.094 62.100 -0.631 0.000 1.142 67 T CB -0.121 68.421 68.868 -0.544 0.000 0.876 67 T HN 1.064 nan 8.240 nan 0.000 0.455 68 S N -0.354 114.768 115.700 -0.962 0.000 2.595 68 S HA 0.419 4.888 4.470 -0.002 0.000 0.270 68 S C -0.392 173.957 174.600 -0.418 0.000 1.145 68 S CA -0.051 57.594 58.200 -0.926 0.000 0.825 68 S CB 1.257 63.993 63.200 -0.773 0.000 1.107 68 S HN 0.140 nan 8.310 nan 0.000 0.461 69 S N 0.742 116.320 115.700 -0.203 0.000 2.819 69 S HA 0.357 4.826 4.470 -0.002 0.000 0.249 69 S C 0.669 175.311 174.600 0.070 0.000 1.030 69 S CA -0.249 57.925 58.200 -0.044 0.000 1.052 69 S CB 0.421 63.566 63.200 -0.093 0.000 1.017 69 S HN 0.657 nan 8.310 nan 0.000 0.576 70 E N 1.804 122.085 120.200 0.135 0.000 2.244 70 E HA 0.348 4.697 4.350 -0.002 0.000 0.196 70 E C 0.789 177.466 176.600 0.129 0.000 0.939 70 E CA 0.249 56.730 56.400 0.135 0.000 0.884 70 E CB 0.476 30.272 29.700 0.160 0.000 0.850 70 E HN 0.597 nan 8.360 nan 0.000 0.481 71 A N 1.330 124.246 122.820 0.161 0.000 2.566 71 A HA 0.211 4.530 4.320 -0.002 0.000 0.245 71 A C 1.372 178.964 177.584 0.014 0.000 1.056 71 A CA 0.782 52.849 52.037 0.050 0.000 0.757 71 A CB 0.281 19.222 19.000 -0.098 0.000 0.979 71 A HN 0.329 nan 8.150 nan 0.000 0.508 72 A N 2.950 125.778 122.820 0.014 0.000 1.915 72 A HA -0.237 4.081 4.320 -0.002 0.000 0.220 72 A C 1.939 179.516 177.584 -0.012 0.000 1.198 72 A CA 2.322 54.372 52.037 0.022 0.000 0.647 72 A CB -1.162 17.869 19.000 0.052 0.000 0.825 72 A HN 1.286 nan 8.150 nan 0.000 0.456 73 Y N -0.394 119.771 120.300 -0.225 0.000 2.014 73 Y HA -0.304 4.245 4.550 -0.002 0.000 0.272 73 Y C 2.099 177.904 175.900 -0.159 0.000 1.164 73 Y CA 2.409 60.334 58.100 -0.292 0.000 1.114 73 Y CB -0.644 37.465 38.460 -0.585 0.000 0.961 73 Y HN 0.296 nan 8.280 nan 0.000 0.489 74 F N 0.084 120.049 119.950 0.026 0.000 2.026 74 F HA -0.209 4.317 4.527 -0.002 0.000 0.296 74 F C 2.765 178.492 175.800 -0.121 0.000 1.133 74 F CA 1.201 59.156 58.000 -0.074 0.000 1.188 74 F CB -1.757 37.221 39.000 -0.037 0.000 0.968 74 F HN 0.161 nan 8.300 nan 0.000 0.476 75 A N -0.465 122.433 122.820 0.131 0.000 2.009 75 A HA -0.281 4.038 4.320 -0.002 0.000 0.222 75 A C 2.162 179.736 177.584 -0.017 0.000 1.175 75 A CA 2.210 54.271 52.037 0.040 0.000 0.651 75 A CB -0.946 18.077 19.000 0.039 0.000 0.815 75 A HN 0.535 nan 8.150 nan 0.000 0.459 76 E N -0.589 119.580 120.200 -0.052 0.000 2.076 76 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 76 E C 1.959 178.497 176.600 -0.102 0.000 0.979 76 E CA 0.946 57.298 56.400 -0.081 0.000 0.807 76 E CB -0.139 29.499 29.700 -0.102 0.000 0.761 76 E HN 0.699 nan 8.360 nan 0.000 0.454 77 I N 0.862 121.350 120.570 -0.137 0.000 2.163 77 I HA -0.260 3.909 4.170 -0.002 0.000 0.240 77 I C 2.539 178.603 176.117 -0.088 0.000 1.081 77 I CA 1.134 62.358 61.300 -0.128 0.000 1.353 77 I CB -0.773 37.143 38.000 -0.139 0.000 1.054 77 I HN 0.150 nan 8.210 nan 0.000 0.407 78 I N 0.987 121.515 120.570 -0.071 0.000 2.145 78 I HA -0.354 3.815 4.170 -0.002 0.000 0.244 78 I C 2.760 178.834 176.117 -0.073 0.000 1.075 78 I CA 1.737 62.993 61.300 -0.072 0.000 1.332 78 I CB -0.218 37.743 38.000 -0.065 0.000 1.033 78 I HN 0.336 nan 8.210 nan 0.000 0.410 79 E N 0.339 120.499 120.200 -0.066 0.000 2.150 79 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 79 E C 2.167 178.720 176.600 -0.080 0.000 0.985 79 E CA 1.001 57.360 56.400 -0.068 0.000 0.814 79 E CB 0.032 29.699 29.700 -0.056 0.000 0.752 79 E HN 0.554 nan 8.360 nan 0.000 0.466 80 A N 0.458 123.229 122.820 -0.081 0.000 1.855 80 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 80 A C 2.380 179.894 177.584 -0.117 0.000 1.191 80 A CA 1.423 53.408 52.037 -0.086 0.000 0.613 80 A CB -0.810 18.143 19.000 -0.078 0.000 0.829 80 A HN 0.180 nan 8.150 nan 0.000 0.442 81 V N 1.034 120.879 119.914 -0.116 0.000 2.220 81 V HA -0.375 3.744 4.120 -0.002 0.000 0.250 81 V C 2.656 178.614 176.094 -0.227 0.000 1.056 81 V CA 2.805 65.011 62.300 -0.157 0.000 1.016 81 V CB -1.210 30.562 31.823 -0.086 0.000 0.639 81 V HN 0.897 nan 8.190 nan 0.000 0.446 82 E N 1.616 121.732 120.200 -0.140 0.000 2.136 82 E HA -0.308 4.041 4.350 -0.002 0.000 0.202 82 E C 1.945 178.480 176.600 -0.108 0.000 1.019 82 E CA 2.345 58.679 56.400 -0.110 0.000 0.819 82 E CB -0.444 29.209 29.700 -0.078 0.000 0.739 82 E HN 0.684 nan 8.360 nan 0.000 0.458 83 K N 0.475 120.803 120.400 -0.119 0.000 1.985 83 K HA -0.136 4.183 4.320 -0.002 0.000 0.210 83 K C 2.078 178.617 176.600 -0.102 0.000 1.047 83 K CA 1.344 57.597 56.287 -0.057 0.000 0.932 83 K CB -0.837 31.628 32.500 -0.058 0.000 0.716 83 K HN 0.192 nan 8.250 nan 0.000 0.439 84 N N 1.269 119.789 118.700 -0.300 0.000 2.037 84 N HA -0.185 4.554 4.740 -0.002 0.000 0.196 84 N C 2.098 177.031 175.510 -0.962 0.000 1.034 84 N CA 1.767 54.456 53.050 -0.601 0.000 0.861 84 N CB -0.422 37.591 38.487 -0.789 0.000 1.039 84 N HN 0.233 nan 8.380 nan 0.000 0.427 85 C N 0.416 119.124 119.300 -0.986 0.000 2.413 85 C HA -0.173 4.286 4.460 -0.002 0.000 0.277 85 C C 2.605 177.603 174.990 0.013 0.000 1.228 85 C CA 0.517 59.261 59.018 -0.456 0.000 1.731 85 C CB -1.547 26.149 27.740 -0.074 0.000 2.042 85 C HN 0.471 nan 8.230 nan 0.000 0.468 86 F N 2.472 122.356 119.950 -0.109 0.000 2.102 86 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 86 F C 2.488 178.290 175.800 0.003 0.000 1.105 86 F CA 2.279 60.265 58.000 -0.023 0.000 1.239 86 F CB -0.609 38.366 39.000 -0.043 0.000 0.991 86 F HN 0.372 nan 8.300 nan 0.000 0.474 87 Q N -0.108 119.662 119.800 -0.051 0.000 2.436 87 Q HA -0.072 4.267 4.340 -0.002 0.000 0.209 87 Q C 1.215 177.161 176.000 -0.090 0.000 0.965 87 Q CA 1.213 56.928 55.803 -0.147 0.000 0.910 87 Q CB -0.307 28.442 28.738 0.017 0.000 0.980 87 Q HN 0.119 nan 8.270 nan 0.000 0.491 88 K N -0.582 119.825 120.400 0.012 0.000 2.358 88 K HA 0.314 4.633 4.320 -0.002 0.000 0.200 88 K C 0.674 177.433 176.600 0.264 0.000 1.030 88 K CA 0.331 56.714 56.287 0.161 0.000 1.097 88 K CB 0.839 33.546 32.500 0.344 0.000 0.862 88 K HN 0.389 nan 8.250 nan 0.000 0.534 89 G N 0.608 109.493 108.800 0.141 0.000 2.175 89 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.244 89 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.244 89 G C -0.072 174.943 174.900 0.191 0.000 0.982 89 G CA -0.019 45.153 45.100 0.119 0.000 0.641 89 G HN 0.163 nan 8.290 nan 0.000 0.527 90 Y N 0.655 121.025 120.300 0.116 0.000 2.334 90 Y HA 0.674 5.223 4.550 -0.001 0.000 0.325 90 Y C 1.134 177.104 175.900 0.117 0.000 1.308 90 Y CA -0.179 58.010 58.100 0.148 0.000 1.389 90 Y CB 0.955 39.571 38.460 0.260 0.000 1.328 90 Y HN -0.011 nan 8.280 nan 0.000 0.532 91 T N 3.193 117.875 114.554 0.214 0.000 2.792 91 T HA 0.349 4.698 4.350 -0.002 0.000 0.280 91 T C -0.916 173.870 174.700 0.143 0.000 0.990 91 T CA -0.661 61.519 62.100 0.134 0.000 0.960 91 T CB 0.280 69.185 68.868 0.061 0.000 0.939 91 T HN 0.355 nan 8.240 nan 0.000 0.439 92 L N 6.019 127.305 121.223 0.104 0.000 2.290 92 L HA 0.533 4.872 4.340 -0.002 0.000 0.284 92 L C -0.796 176.094 176.870 0.032 0.000 1.078 92 L CA -0.485 54.397 54.840 0.070 0.000 0.815 92 L CB 0.491 42.571 42.059 0.034 0.000 1.162 92 L HN 0.590 nan 8.230 nan 0.000 0.435 93 I N 6.292 126.872 120.570 0.018 0.000 2.355 93 I HA 0.215 4.384 4.170 -0.002 0.000 0.288 93 I C -0.397 175.680 176.117 -0.066 0.000 0.999 93 I CA -0.717 60.577 61.300 -0.010 0.000 1.163 93 I CB 1.828 39.831 38.000 0.005 0.000 1.316 93 I HN 0.402 nan 8.210 nan 0.000 0.454 94 L N 6.249 127.416 121.223 -0.094 0.000 2.309 94 L HA 0.863 5.202 4.340 -0.002 0.000 0.282 94 L C -0.033 176.647 176.870 -0.315 0.000 1.036 94 L CA -0.010 54.725 54.840 -0.175 0.000 0.806 94 L CB 1.670 43.650 42.059 -0.133 0.000 1.220 94 L HN 0.659 nan 8.230 nan 0.000 0.429 95 G N 3.448 111.931 108.800 -0.527 0.000 2.608 95 G HA2 0.367 4.326 3.960 -0.002 0.000 0.285 95 G HA3 0.367 4.326 3.960 -0.002 0.000 0.285 95 G C -1.527 172.853 174.900 -0.868 0.000 1.407 95 G CA -0.769 43.647 45.100 -1.139 0.000 1.276 95 G HN 0.698 nan 8.290 nan 0.000 0.587 96 N N 1.266 119.583 118.700 -0.639 0.000 2.422 96 N HA 0.484 5.223 4.740 -0.002 0.000 0.266 96 N C 0.960 176.271 175.510 -0.332 0.000 1.007 96 N CA -0.289 52.432 53.050 -0.549 0.000 0.941 96 N CB 2.406 40.473 38.487 -0.701 0.000 1.115 96 N HN 0.501 nan 8.380 nan 0.000 0.492 97 A N 2.096 124.754 122.820 -0.271 0.000 2.178 97 A HA 0.051 4.370 4.320 -0.002 0.000 0.211 97 A C -0.006 177.657 177.584 0.133 0.000 1.157 97 A CA -0.332 51.710 52.037 0.009 0.000 0.780 97 A CB -0.723 18.274 19.000 -0.006 0.000 0.828 97 A HN 0.989 nan 8.150 nan 0.000 0.476 98 W N -1.080 120.216 121.300 -0.007 0.000 5.770 98 W HA -0.271 4.388 4.660 -0.002 0.000 0.389 98 W C 0.595 177.123 176.519 0.015 0.000 1.469 98 W CA 0.432 57.786 57.345 0.014 0.000 0.975 98 W CB -2.294 27.186 29.460 0.033 0.000 2.622 98 W HN 0.616 nan 8.180 nan 0.000 1.500 99 N N -0.620 118.164 118.700 0.140 0.000 2.678 99 N HA -0.318 4.421 4.740 -0.002 0.000 0.250 99 N C -0.092 175.481 175.510 0.104 0.000 1.136 99 N CA 1.721 54.828 53.050 0.095 0.000 0.757 99 N CB -0.818 37.747 38.487 0.129 0.000 1.135 99 N HN 0.665 nan 8.380 nan 0.000 0.565 100 N N 0.274 119.055 118.700 0.135 0.000 2.414 100 N HA 0.116 4.855 4.740 -0.002 0.000 0.256 100 N C 1.134 176.690 175.510 0.077 0.000 1.029 100 N CA -0.699 52.419 53.050 0.112 0.000 0.948 100 N CB 0.414 38.985 38.487 0.141 0.000 1.102 100 N HN 0.014 nan 8.380 nan 0.000 0.496 101 L N 4.244 125.501 121.223 0.058 0.000 1.971 101 L HA -0.215 4.124 4.340 -0.002 0.000 0.215 101 L C 2.071 178.972 176.870 0.053 0.000 1.072 101 L CA 1.904 56.773 54.840 0.048 0.000 0.758 101 L CB -0.949 41.138 42.059 0.046 0.000 0.889 101 L HN 0.691 nan 8.230 nan 0.000 0.433 102 E N -0.337 119.893 120.200 0.050 0.000 2.065 102 E HA -0.319 4.030 4.350 -0.002 0.000 0.201 102 E C 2.234 178.861 176.600 0.044 0.000 1.016 102 E CA 1.698 58.123 56.400 0.042 0.000 0.818 102 E CB -0.282 29.438 29.700 0.033 0.000 0.749 102 E HN 0.355 nan 8.360 nan 0.000 0.453 103 K N 1.006 121.446 120.400 0.066 0.000 2.044 103 K HA -0.204 4.114 4.320 -0.002 0.000 0.210 103 K C 2.313 178.981 176.600 0.114 0.000 1.049 103 K CA 1.980 58.323 56.287 0.094 0.000 0.927 103 K CB -0.101 32.500 32.500 0.168 0.000 0.713 103 K HN 0.225 nan 8.250 nan 0.000 0.443 104 Q N 0.144 120.002 119.800 0.097 0.000 2.046 104 Q HA -0.227 4.111 4.340 -0.002 0.000 0.200 104 Q C 2.090 178.132 176.000 0.071 0.000 0.975 104 Q CA 1.686 57.540 55.803 0.084 0.000 0.836 104 Q CB -0.616 28.137 28.738 0.025 0.000 0.896 104 Q HN 0.408 nan 8.270 nan 0.000 0.428 105 R N 1.350 121.888 120.500 0.062 0.000 2.139 105 R HA -0.123 4.215 4.340 -0.002 0.000 0.243 105 R C 2.109 178.437 176.300 0.046 0.000 1.145 105 R CA 1.610 57.752 56.100 0.071 0.000 0.976 105 R CB -0.557 29.786 30.300 0.073 0.000 0.866 105 R HN 0.279 nan 8.270 nan 0.000 0.449 106 A N 0.236 123.065 122.820 0.015 0.000 1.855 106 A HA -0.039 4.280 4.320 -0.002 0.000 0.213 106 A C 1.872 179.419 177.584 -0.061 0.000 1.195 106 A CA 0.843 52.852 52.037 -0.048 0.000 0.610 106 A CB -0.812 18.118 19.000 -0.117 0.000 0.837 106 A HN 0.409 nan 8.150 nan 0.000 0.444 107 Y N -0.517 119.763 120.300 -0.032 0.000 2.256 107 Y HA -0.160 4.389 4.550 -0.002 0.000 0.288 107 Y C 2.203 178.043 175.900 -0.100 0.000 1.155 107 Y CA 1.153 59.220 58.100 -0.056 0.000 1.203 107 Y CB -0.294 38.130 38.460 -0.059 0.000 0.980 107 Y HN 0.217 nan 8.280 nan 0.000 0.530 108 L N -1.053 120.187 121.223 0.030 0.000 2.056 108 L HA -0.186 4.152 4.340 -0.002 0.000 0.207 108 L C 2.677 179.400 176.870 -0.246 0.000 1.078 108 L CA 1.879 56.617 54.840 -0.169 0.000 0.749 108 L CB -1.464 40.484 42.059 -0.186 0.000 0.901 108 L HN 0.228 nan 8.230 nan 0.000 0.433 109 S N -0.439 115.206 115.700 -0.091 0.000 2.354 109 S HA -0.246 4.222 4.470 -0.002 0.000 0.219 109 S C 2.054 176.640 174.600 -0.024 0.000 1.035 109 S CA 1.884 60.071 58.200 -0.022 0.000 1.037 109 S CB -0.141 63.074 63.200 0.026 0.000 0.956 109 S HN 0.462 nan 8.310 nan 0.000 0.428 110 M N -0.268 119.320 119.600 -0.019 0.000 2.267 110 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 110 M C 2.289 178.593 176.300 0.007 0.000 1.063 110 M CA 1.216 56.514 55.300 -0.002 0.000 1.090 110 M CB -0.688 31.908 32.600 -0.006 0.000 1.392 110 M HN 0.306 nan 8.290 nan 0.000 0.422 111 M N 1.726 121.317 119.600 -0.016 0.000 2.115 111 M HA -0.135 4.344 4.480 -0.002 0.000 0.258 111 M C 2.555 178.831 176.300 -0.040 0.000 1.071 111 M CA 2.465 57.741 55.300 -0.040 0.000 1.100 111 M CB -0.938 31.592 32.600 -0.116 0.000 1.292 111 M HN 0.365 nan 8.290 nan 0.000 0.415 112 A N -1.413 121.363 122.820 -0.074 0.000 1.940 112 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 112 A C 2.060 179.685 177.584 0.067 0.000 1.176 112 A CA 1.988 54.045 52.037 0.032 0.000 0.631 112 A CB -0.796 18.292 19.000 0.147 0.000 0.814 112 A HN 0.606 nan 8.150 nan 0.000 0.446 113 Q N 0.014 119.843 119.800 0.048 0.000 1.956 113 Q HA -0.168 4.170 4.340 -0.002 0.000 0.208 113 Q C 1.867 177.887 176.000 0.033 0.000 0.998 113 Q CA 2.076 57.905 55.803 0.043 0.000 0.855 113 Q CB -0.160 28.595 28.738 0.029 0.000 0.928 113 Q HN 0.499 nan 8.270 nan 0.000 0.418 114 K N 0.403 120.817 120.400 0.024 0.000 2.520 114 K HA -0.088 4.230 4.320 -0.002 0.000 0.197 114 K C -0.190 176.424 176.600 0.023 0.000 1.043 114 K CA 0.530 56.829 56.287 0.020 0.000 0.944 114 K CB 0.057 32.570 32.500 0.021 0.000 0.770 114 K HN 0.231 nan 8.250 nan 0.000 0.480 115 R N -0.006 120.514 120.500 0.034 0.000 3.246 115 R HA -0.108 4.230 4.340 -0.002 0.000 0.260 115 R C -0.186 176.140 176.300 0.043 0.000 1.034 115 R CA 0.639 56.767 56.100 0.047 0.000 0.691 115 R CB -2.812 27.513 30.300 0.043 0.000 1.186 115 R HN 0.161 nan 8.270 nan 0.000 0.416 116 V N -1.312 118.621 119.914 0.033 0.000 2.644 116 V HA -0.028 4.091 4.120 -0.002 0.000 0.305 116 V C 1.645 177.774 176.094 0.058 0.000 1.053 116 V CA 0.224 62.548 62.300 0.040 0.000 1.186 116 V CB 0.834 32.668 31.823 0.018 0.000 0.895 116 V HN 0.118 nan 8.190 nan 0.000 0.490 117 D N 3.436 123.894 120.400 0.096 0.000 2.218 117 D HA 0.135 4.774 4.640 -0.002 0.000 0.204 117 D C 0.891 177.240 176.300 0.081 0.000 0.976 117 D CA 1.956 56.030 54.000 0.122 0.000 0.853 117 D CB 0.102 41.033 40.800 0.218 0.000 0.939 117 D HN 0.983 nan 8.370 nan 0.000 0.481 118 G N -1.098 107.737 108.800 0.059 0.000 2.682 118 G HA2 0.533 4.492 3.960 -0.002 0.000 0.290 118 G HA3 0.533 4.492 3.960 -0.002 0.000 0.290 118 G C -2.066 172.824 174.900 -0.017 0.000 1.425 118 G CA -0.486 44.612 45.100 -0.003 0.000 0.807 118 G HN 0.015 nan 8.290 nan 0.000 0.482 119 L N 0.156 121.352 121.223 -0.044 0.000 2.439 119 L HA 0.660 4.999 4.340 -0.002 0.000 0.270 119 L C -1.341 175.492 176.870 -0.062 0.000 0.972 119 L CA -0.830 53.978 54.840 -0.054 0.000 0.836 119 L CB 1.795 43.812 42.059 -0.071 0.000 1.255 119 L HN 0.384 nan 8.230 nan 0.000 0.404 120 L N 5.258 126.444 121.223 -0.061 0.000 2.295 120 L HA 0.710 5.049 4.340 -0.002 0.000 0.285 120 L C -0.457 176.354 176.870 -0.097 0.000 1.035 120 L CA -0.394 54.403 54.840 -0.071 0.000 0.806 120 L CB 1.869 43.902 42.059 -0.043 0.000 1.214 120 L HN 0.312 nan 8.230 nan 0.000 0.426 121 V N 4.564 124.410 119.914 -0.113 0.000 2.680 121 V HA 0.618 4.736 4.120 -0.002 0.000 0.309 121 V C -0.076 175.958 176.094 -0.100 0.000 1.052 121 V CA -0.554 61.678 62.300 -0.113 0.000 0.908 121 V CB 2.083 33.850 31.823 -0.093 0.000 1.001 121 V HN 0.759 nan 8.190 nan 0.000 0.431 122 M N 3.236 122.781 119.600 -0.092 0.000 2.483 122 M HA 0.239 4.718 4.480 -0.002 0.000 0.251 122 M C -0.521 175.712 176.300 -0.113 0.000 1.157 122 M CA -0.182 55.081 55.300 -0.060 0.000 0.837 122 M CB 1.010 33.524 32.600 -0.143 0.000 2.535 122 M HN 0.792 nan 8.290 nan 0.000 0.374 123 C N -0.212 119.053 119.300 -0.058 0.000 2.791 123 C HA 0.265 4.724 4.460 -0.002 0.000 0.270 123 C C 1.730 176.654 174.990 -0.110 0.000 1.257 123 C CA 0.562 59.430 59.018 -0.250 0.000 1.699 123 C CB -0.671 26.749 27.740 -0.534 0.000 1.904 123 C HN 1.049 nan 8.230 nan 0.000 0.603 124 S N 0.340 116.162 115.700 0.203 0.000 4.155 124 S HA -0.283 4.186 4.470 -0.002 0.000 0.346 124 S C 0.053 174.889 174.600 0.393 0.000 1.863 124 S CA 1.547 59.931 58.200 0.308 0.000 4.245 124 S CB -0.862 62.465 63.200 0.212 0.000 0.217 124 S HN 0.765 nan 8.310 nan 0.000 0.454 125 E N 0.966 121.281 120.200 0.192 0.000 2.259 125 E HA 0.447 4.796 4.350 -0.002 0.000 0.281 125 E C -1.335 175.331 176.600 0.110 0.000 1.027 125 E CA -0.008 56.517 56.400 0.208 0.000 0.838 125 E CB 0.528 30.300 29.700 0.120 0.000 1.066 125 E HN 0.402 nan 8.360 nan 0.000 0.401 126 Y N 3.963 124.370 120.300 0.177 0.000 2.863 126 Y HA 0.274 4.822 4.550 -0.002 0.000 0.348 126 Y C -2.127 173.852 175.900 0.132 0.000 1.028 126 Y CA -2.450 55.775 58.100 0.210 0.000 1.213 126 Y CB 0.560 39.240 38.460 0.367 0.000 1.120 126 Y HN 0.446 nan 8.280 nan 0.000 0.598 127 P HA 0.118 nan 4.420 nan 0.000 0.276 127 P C 0.859 178.244 177.300 0.142 0.000 1.261 127 P CA -0.238 62.942 63.100 0.133 0.000 0.800 127 P CB 1.446 33.201 31.700 0.092 0.000 1.066 128 E N 1.408 121.673 120.200 0.107 0.000 2.097 128 E HA -0.176 4.173 4.350 -0.002 0.000 0.196 128 E C -0.918 175.752 176.600 0.117 0.000 1.000 128 E CA 2.344 58.808 56.400 0.107 0.000 0.804 128 E CB -1.951 27.795 29.700 0.076 0.000 0.740 128 E HN 0.346 nan 8.360 nan 0.000 0.454 129 P HA -0.176 nan 4.420 nan 0.000 0.214 129 P C 1.655 179.021 177.300 0.111 0.000 1.163 129 P CA 0.983 64.136 63.100 0.088 0.000 0.889 129 P CB -0.154 31.588 31.700 0.070 0.000 0.790 130 L N -0.488 120.806 121.223 0.118 0.000 1.955 130 L HA -0.167 4.172 4.340 -0.002 0.000 0.213 130 L C 2.114 179.117 176.870 0.222 0.000 1.072 130 L CA 2.160 57.078 54.840 0.131 0.000 0.755 130 L CB -1.520 40.584 42.059 0.075 0.000 0.888 130 L HN -0.047 nan 8.230 nan 0.000 0.432 131 L N 0.222 121.622 121.223 0.295 0.000 2.064 131 L HA -0.279 4.059 4.340 -0.002 0.000 0.216 131 L C 2.912 179.991 176.870 0.348 0.000 1.077 131 L CA 2.107 57.184 54.840 0.394 0.000 0.766 131 L CB -2.031 40.217 42.059 0.314 0.000 0.890 131 L HN 0.404 nan 8.230 nan 0.000 0.435 132 A N -0.248 122.701 122.820 0.215 0.000 1.827 132 A HA -0.267 4.052 4.320 -0.002 0.000 0.215 132 A C 2.312 179.959 177.584 0.104 0.000 1.212 132 A CA 2.105 54.225 52.037 0.137 0.000 0.624 132 A CB -0.662 18.395 19.000 0.095 0.000 0.853 132 A HN 0.359 nan 8.150 nan 0.000 0.450 133 M N -0.822 118.847 119.600 0.115 0.000 2.103 133 M HA -0.247 4.232 4.480 -0.002 0.000 0.255 133 M C 2.296 178.708 176.300 0.186 0.000 1.074 133 M CA 1.793 57.172 55.300 0.131 0.000 1.090 133 M CB -0.784 31.912 32.600 0.160 0.000 1.325 133 M HN 0.459 nan 8.290 nan 0.000 0.403 134 L N -0.171 121.188 121.223 0.226 0.000 2.013 134 L HA -0.269 4.069 4.340 -0.002 0.000 0.212 134 L C 2.526 179.411 176.870 0.025 0.000 1.073 134 L CA 1.672 56.676 54.840 0.273 0.000 0.753 134 L CB -0.535 41.791 42.059 0.446 0.000 0.890 134 L HN 0.405 nan 8.230 nan 0.000 0.432 135 E N 0.149 120.168 120.200 -0.300 0.000 2.118 135 E HA -0.243 4.105 4.350 -0.002 0.000 0.195 135 E C 1.440 177.728 176.600 -0.521 0.000 0.992 135 E CA 1.188 56.957 56.400 -1.051 0.000 0.804 135 E CB 0.077 29.322 29.700 -0.758 0.000 0.741 135 E HN 0.553 nan 8.360 nan 0.000 0.458 136 E N -0.798 119.212 120.200 -0.317 0.000 2.520 136 E HA -0.150 4.198 4.350 -0.002 0.000 0.201 136 E C -0.053 176.207 176.600 -0.566 0.000 1.122 136 E CA 0.342 56.503 56.400 -0.399 0.000 0.896 136 E CB 0.041 29.475 29.700 -0.443 0.000 0.891 136 E HN 0.461 nan 8.360 nan 0.000 0.533 137 Y N -0.245 119.997 120.300 -0.096 0.000 2.767 137 Y HA 0.161 4.709 4.550 -0.003 0.000 0.254 137 Y C 1.545 177.242 175.900 -0.337 0.000 1.133 137 Y CA -0.736 57.246 58.100 -0.197 0.000 1.225 137 Y CB 0.287 38.636 38.460 -0.185 0.000 1.312 137 Y HN -0.003 nan 8.280 nan 0.000 0.560 138 R N -0.150 120.265 120.500 -0.141 0.000 2.316 138 R HA -0.230 4.109 4.340 -0.002 0.000 0.232 138 R C 1.186 177.478 176.300 -0.012 0.000 1.137 138 R CA 2.153 58.187 56.100 -0.110 0.000 1.012 138 R CB -1.019 29.148 30.300 -0.222 0.000 0.859 138 R HN 0.580 nan 8.270 nan 0.000 0.474 139 H N 0.985 120.065 119.070 0.016 0.000 2.326 139 H HA -0.006 4.549 4.556 -0.002 0.000 0.301 139 H C 0.962 176.326 175.328 0.060 0.000 1.081 139 H CA 0.474 56.542 56.048 0.033 0.000 1.334 139 H CB -0.321 29.457 29.762 0.026 0.000 1.385 139 H HN 0.294 nan 8.280 nan 0.000 0.504 140 I N 3.539 123.797 120.570 -0.520 0.000 2.452 140 I HA 0.181 4.349 4.170 -0.002 0.000 0.287 140 I C -2.417 173.635 176.117 -0.107 0.000 1.079 140 I CA -3.339 57.816 61.300 -0.242 0.000 1.387 140 I CB 0.491 38.312 38.000 -0.299 0.000 1.404 140 I HN 0.072 nan 8.210 nan 0.000 0.522 141 P HA 0.084 nan 4.420 nan 0.000 0.264 141 P C -0.816 176.465 177.300 -0.032 0.000 1.193 141 P CA 0.160 63.249 63.100 -0.020 0.000 0.763 141 P CB 0.519 32.207 31.700 -0.019 0.000 0.810 142 M N 2.191 121.781 119.600 -0.017 0.000 3.213 142 M HA 0.742 5.221 4.480 -0.002 0.000 0.278 142 M C -1.782 174.488 176.300 -0.050 0.000 1.332 142 M CA -1.258 54.022 55.300 -0.033 0.000 0.810 142 M CB 2.408 34.998 32.600 -0.015 0.000 1.676 142 M HN 0.107 nan 8.290 nan 0.000 0.463 143 V N 1.504 121.365 119.914 -0.088 0.000 2.781 143 V HA 0.472 4.591 4.120 -0.002 0.000 0.289 143 V C -1.716 174.256 176.094 -0.204 0.000 1.275 143 V CA -0.449 61.770 62.300 -0.135 0.000 0.936 143 V CB 1.586 33.345 31.823 -0.106 0.000 1.074 143 V HN 1.075 nan 8.190 nan 0.000 0.444 144 V N 8.295 127.988 119.914 -0.369 0.000 2.614 144 V HA 0.472 4.591 4.120 -0.002 0.000 0.291 144 V C 0.877 176.756 176.094 -0.359 0.000 1.049 144 V CA 0.587 62.581 62.300 -0.510 0.000 1.038 144 V CB 1.525 32.602 31.823 -1.244 0.000 0.980 144 V HN 1.067 nan 8.190 nan 0.000 0.481 145 M N 2.771 122.235 119.600 -0.227 0.000 2.313 145 M HA 0.464 4.943 4.480 -0.002 0.000 0.273 145 M C 0.002 176.278 176.300 -0.040 0.000 1.049 145 M CA 0.001 55.235 55.300 -0.111 0.000 1.004 145 M CB 0.190 32.748 32.600 -0.069 0.000 1.461 145 M HN 0.680 nan 8.290 nan 0.000 0.514 146 D N -0.373 119.995 120.400 -0.053 0.000 2.891 146 D HA 0.161 4.799 4.640 -0.002 0.000 0.332 146 D C -1.245 175.158 176.300 0.172 0.000 1.369 146 D CA -0.163 53.892 54.000 0.092 0.000 0.827 146 D CB -0.094 40.811 40.800 0.176 0.000 1.141 146 D HN 0.150 nan 8.370 nan 0.000 0.464 147 W N 0.396 121.641 121.300 -0.092 0.000 2.551 147 W HA 0.637 5.296 4.660 -0.002 0.000 0.330 147 W C 1.431 177.904 176.519 -0.077 0.000 1.063 147 W CA -1.054 56.196 57.345 -0.159 0.000 1.222 147 W CB 1.981 31.293 29.460 -0.247 0.000 1.349 147 W HN 0.081 nan 8.180 nan 0.000 0.536 148 G N 1.651 110.515 108.800 0.105 0.000 2.453 148 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.215 148 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.215 148 G C 0.259 175.173 174.900 0.024 0.000 1.201 148 G CA 1.020 46.152 45.100 0.053 0.000 0.784 148 G HN 0.444 nan 8.290 nan 0.000 0.545 149 E N -0.925 119.243 120.200 -0.053 0.000 2.433 149 E HA 0.566 4.914 4.350 -0.002 0.000 0.273 149 E C -0.929 175.614 176.600 -0.095 0.000 0.950 149 E CA -0.890 55.472 56.400 -0.063 0.000 0.796 149 E CB 1.169 30.806 29.700 -0.106 0.000 1.330 149 E HN 0.160 nan 8.360 nan 0.000 0.455 150 A N 1.851 124.644 122.820 -0.045 0.000 2.729 150 A HA 0.016 4.335 4.320 -0.002 0.000 0.291 150 A C 0.857 178.296 177.584 -0.242 0.000 1.574 150 A CA 0.073 52.106 52.037 -0.007 0.000 1.194 150 A CB -0.560 18.446 19.000 0.009 0.000 1.047 150 A HN 0.550 nan 8.150 nan 0.000 0.578 151 K N 1.281 121.237 120.400 -0.740 0.000 2.148 151 K HA 0.074 4.392 4.320 -0.002 0.000 0.204 151 K C 0.814 177.089 176.600 -0.543 0.000 1.050 151 K CA 1.565 57.198 56.287 -1.090 0.000 0.942 151 K CB 0.026 31.070 32.500 -2.427 0.000 0.724 151 K HN 0.798 nan 8.250 nan 0.000 0.446 152 A N 0.173 122.874 122.820 -0.198 0.000 2.469 152 A HA 0.349 4.667 4.320 -0.002 0.000 0.299 152 A C -0.611 176.863 177.584 -0.183 0.000 1.098 152 A CA -0.628 51.264 52.037 -0.243 0.000 0.737 152 A CB 1.228 19.819 19.000 -0.682 0.000 1.312 152 A HN 0.204 nan 8.150 nan 0.000 0.414 153 D N -0.734 119.568 120.400 -0.164 0.000 2.354 153 D HA 0.009 4.648 4.640 -0.002 0.000 0.209 153 D C 0.606 176.927 176.300 0.035 0.000 1.015 153 D CA 0.731 54.713 54.000 -0.031 0.000 0.867 153 D CB -0.319 40.503 40.800 0.035 0.000 0.933 153 D HN 0.469 nan 8.370 nan 0.000 0.520 154 F N 0.034 120.040 119.950 0.094 0.000 2.732 154 F HA 0.442 4.968 4.527 -0.002 0.000 0.303 154 F C -0.152 175.683 175.800 0.057 0.000 1.110 154 F CA -0.494 57.549 58.000 0.072 0.000 1.355 154 F CB -0.545 38.500 39.000 0.074 0.000 1.081 154 F HN -0.280 nan 8.300 nan 0.000 0.565 155 T N -1.177 113.361 114.554 -0.028 0.000 2.831 155 T HA 0.412 4.761 4.350 -0.002 0.000 0.287 155 T C -1.295 173.387 174.700 -0.030 0.000 1.070 155 T CA -0.777 61.316 62.100 -0.012 0.000 1.010 155 T CB 2.028 70.804 68.868 -0.153 0.000 1.264 155 T HN -0.162 nan 8.240 nan 0.000 0.532 156 D N 0.100 120.467 120.400 -0.055 0.000 2.272 156 D HA 0.754 5.393 4.640 -0.002 0.000 0.247 156 D C -0.681 175.571 176.300 -0.080 0.000 0.990 156 D CA -0.278 53.693 54.000 -0.049 0.000 0.931 156 D CB 1.779 42.550 40.800 -0.049 0.000 1.195 156 D HN 0.813 nan 8.370 nan 0.000 0.477 157 A N 0.343 123.138 122.820 -0.041 0.000 2.539 157 A HA 0.618 4.937 4.320 -0.002 0.000 0.296 157 A C -1.473 176.100 177.584 -0.019 0.000 1.073 157 A CA -0.759 51.258 52.037 -0.034 0.000 0.700 157 A CB 1.840 20.878 19.000 0.065 0.000 1.296 157 A HN 0.351 nan 8.150 nan 0.000 0.405 158 V N 3.231 123.132 119.914 -0.021 0.000 2.376 158 V HA 0.699 4.818 4.120 -0.002 0.000 0.287 158 V C -0.725 175.373 176.094 0.007 0.000 1.015 158 V CA -0.555 61.736 62.300 -0.016 0.000 0.834 158 V CB 0.666 32.474 31.823 -0.025 0.000 1.001 158 V HN 1.111 nan 8.190 nan 0.000 0.428 159 I N 3.955 124.527 120.570 0.003 0.000 2.353 159 I HA 0.646 4.815 4.170 -0.002 0.000 0.293 159 I C 0.779 176.890 176.117 -0.010 0.000 0.992 159 I CA -0.126 61.186 61.300 0.020 0.000 1.268 159 I CB 1.765 39.777 38.000 0.019 0.000 1.387 159 I HN 0.629 nan 8.210 nan 0.000 0.478 160 D N 3.594 124.015 120.400 0.036 0.000 2.349 160 D HA -0.088 4.551 4.640 -0.002 0.000 0.215 160 D C 0.240 176.584 176.300 0.074 0.000 1.016 160 D CA 0.186 54.213 54.000 0.045 0.000 0.870 160 D CB -0.436 40.426 40.800 0.103 0.000 0.917 160 D HN 0.757 nan 8.370 nan 0.000 0.524 161 N N -0.104 118.651 118.700 0.092 0.000 2.754 161 N HA -0.205 4.534 4.740 -0.002 0.000 0.248 161 N C 0.769 176.442 175.510 0.272 0.000 1.093 161 N CA 0.657 53.812 53.050 0.176 0.000 0.699 161 N CB -1.102 37.505 38.487 0.199 0.000 1.016 161 N HN 0.451 nan 8.380 nan 0.000 0.552 162 A N -0.355 122.622 122.820 0.261 0.000 2.125 162 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 162 A C 1.774 179.574 177.584 0.361 0.000 1.156 162 A CA 1.135 53.362 52.037 0.316 0.000 0.671 162 A CB -0.390 18.725 19.000 0.191 0.000 0.794 162 A HN 0.472 nan 8.150 nan 0.000 0.459 163 F N 1.193 121.254 119.950 0.185 0.000 2.163 163 F HA -0.100 4.425 4.527 -0.002 0.000 0.297 163 F C 2.181 178.105 175.800 0.207 0.000 1.094 163 F CA 1.795 59.903 58.000 0.179 0.000 1.290 163 F CB -0.262 38.805 39.000 0.111 0.000 1.017 163 F HN 0.464 nan 8.300 nan 0.000 0.483 164 E N -0.079 120.413 120.200 0.486 0.000 2.153 164 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 164 E C 2.343 179.096 176.600 0.255 0.000 0.988 164 E CA 1.341 57.949 56.400 0.346 0.000 0.811 164 E CB -0.822 29.062 29.700 0.308 0.000 0.746 164 E HN 0.494 nan 8.360 nan 0.000 0.466 165 G N 0.681 109.648 108.800 0.278 0.000 2.404 165 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 165 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 165 G C 1.634 176.651 174.900 0.195 0.000 1.174 165 G CA 0.598 45.819 45.100 0.202 0.000 0.780 165 G HN 0.418 nan 8.290 nan 0.000 0.537 166 G N -0.325 108.677 108.800 0.337 0.000 2.450 166 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.220 166 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.220 166 G C 1.601 176.509 174.900 0.013 0.000 1.130 166 G CA 1.162 46.410 45.100 0.246 0.000 0.760 166 G HN 0.431 nan 8.290 nan 0.000 0.557 167 Y N 1.012 121.219 120.300 -0.155 0.000 2.109 167 Y HA -0.045 4.504 4.550 -0.002 0.000 0.285 167 Y C 3.020 178.837 175.900 -0.137 0.000 1.131 167 Y CA 1.766 59.752 58.100 -0.191 0.000 1.121 167 Y CB -0.244 38.119 38.460 -0.163 0.000 0.987 167 Y HN 0.121 nan 8.280 nan 0.000 0.495 168 M N -0.127 119.483 119.600 0.017 0.000 2.116 168 M HA -0.343 4.135 4.480 -0.002 0.000 0.255 168 M C 2.398 178.592 176.300 -0.177 0.000 1.075 168 M CA 1.988 57.246 55.300 -0.070 0.000 1.087 168 M CB -0.947 31.637 32.600 -0.027 0.000 1.340 168 M HN 0.466 nan 8.290 nan 0.000 0.402 169 A N 0.633 123.303 122.820 -0.249 0.000 1.877 169 A HA -0.057 4.261 4.320 -0.002 0.000 0.216 169 A C 2.411 179.839 177.584 -0.261 0.000 1.186 169 A CA 2.051 53.891 52.037 -0.329 0.000 0.620 169 A CB -1.547 17.014 19.000 -0.732 0.000 0.822 169 A HN 0.561 nan 8.150 nan 0.000 0.443 170 G N -0.770 107.821 108.800 -0.348 0.000 2.421 170 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 170 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 170 G C 1.719 176.436 174.900 -0.304 0.000 1.171 170 G CA 0.777 45.650 45.100 -0.377 0.000 0.775 170 G HN 0.457 nan 8.290 nan 0.000 0.543 171 R N -0.776 119.497 120.500 -0.379 0.000 2.103 171 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 171 R C 2.212 178.453 176.300 -0.098 0.000 1.142 171 R CA 1.505 57.433 56.100 -0.286 0.000 0.960 171 R CB -0.871 29.232 30.300 -0.328 0.000 0.858 171 R HN 0.501 nan 8.270 nan 0.000 0.439 172 Y N 1.802 122.005 120.300 -0.162 0.000 2.070 172 Y HA -0.241 4.307 4.550 -0.002 0.000 0.280 172 Y C 2.343 178.225 175.900 -0.029 0.000 1.148 172 Y CA 1.665 59.717 58.100 -0.081 0.000 1.125 172 Y CB -0.615 37.801 38.460 -0.073 0.000 0.975 172 Y HN -0.051 nan 8.280 nan 0.000 0.492 173 L N -0.672 120.596 121.223 0.074 0.000 2.013 173 L HA -0.304 4.034 4.340 -0.002 0.000 0.212 173 L C 2.424 179.325 176.870 0.052 0.000 1.073 173 L CA 1.834 56.714 54.840 0.066 0.000 0.753 173 L CB -0.867 41.224 42.059 0.053 0.000 0.890 173 L HN 0.268 nan 8.230 nan 0.000 0.432 174 I N 0.044 120.589 120.570 -0.042 0.000 2.052 174 I HA -0.346 3.823 4.170 -0.002 0.000 0.235 174 I C 2.485 178.562 176.117 -0.067 0.000 1.046 174 I CA 1.701 62.961 61.300 -0.068 0.000 1.308 174 I CB -0.311 37.614 38.000 -0.124 0.000 1.031 174 I HN 0.219 nan 8.210 nan 0.000 0.395 175 E N -0.022 120.117 120.200 -0.102 0.000 2.273 175 E HA -0.233 4.116 4.350 -0.002 0.000 0.198 175 E C 2.160 178.677 176.600 -0.138 0.000 1.002 175 E CA 0.676 57.010 56.400 -0.110 0.000 0.828 175 E CB 0.028 29.653 29.700 -0.125 0.000 0.747 175 E HN 0.220 nan 8.360 nan 0.000 0.491 176 R N -1.143 119.255 120.500 -0.170 0.000 2.148 176 R HA 0.001 4.340 4.340 -0.002 0.000 0.223 176 R C 1.561 177.780 176.300 -0.135 0.000 1.088 176 R CA 1.143 57.145 56.100 -0.163 0.000 0.985 176 R CB 0.300 30.541 30.300 -0.097 0.000 0.880 176 R HN 0.371 nan 8.270 nan 0.000 0.451 177 G N -0.439 108.302 108.800 -0.099 0.000 2.318 177 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.172 177 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.172 177 G C -0.115 174.759 174.900 -0.043 0.000 1.002 177 G CA -0.492 44.573 45.100 -0.058 0.000 0.697 177 G HN 0.324 nan 8.290 nan 0.000 0.483 178 H N 0.558 119.667 119.070 0.064 0.000 2.652 178 H HA 0.510 5.064 4.556 -0.002 0.000 0.349 178 H C 0.969 176.260 175.328 -0.062 0.000 1.099 178 H CA 0.224 56.306 56.048 0.057 0.000 1.417 178 H CB 1.061 30.851 29.762 0.045 0.000 1.457 178 H HN 0.225 nan 8.280 nan 0.000 0.568 179 R N 1.095 121.621 120.500 0.043 0.000 2.539 179 R HA 0.091 4.430 4.340 -0.002 0.000 0.342 179 R C -0.265 176.072 176.300 0.060 0.000 0.941 179 R CA 0.038 56.061 56.100 -0.127 0.000 1.146 179 R CB 1.065 31.029 30.300 -0.560 0.000 1.541 179 R HN 0.624 nan 8.270 nan 0.000 0.525 180 E N 1.615 121.935 120.200 0.200 0.000 3.167 180 E HA 0.290 4.638 4.350 -0.002 0.000 0.212 180 E C -0.871 175.882 176.600 0.256 0.000 1.143 180 E CA -0.212 56.388 56.400 0.333 0.000 1.002 180 E CB 0.849 30.788 29.700 0.399 0.000 1.315 180 E HN 0.043 nan 8.360 nan 0.000 0.422 181 I N 0.441 121.163 120.570 0.254 0.000 2.664 181 I HA 0.451 4.619 4.170 -0.002 0.000 0.308 181 I C 0.982 177.255 176.117 0.261 0.000 0.984 181 I CA -0.348 61.070 61.300 0.197 0.000 1.213 181 I CB 1.537 39.697 38.000 0.266 0.000 1.379 181 I HN 0.220 nan 8.210 nan 0.000 0.501 182 G N 2.003 110.870 108.800 0.113 0.000 3.013 182 G HA2 0.725 4.684 3.960 -0.002 0.000 0.278 182 G HA3 0.725 4.684 3.960 -0.002 0.000 0.278 182 G C -1.647 173.270 174.900 0.028 0.000 1.353 182 G CA -0.669 44.478 45.100 0.078 0.000 1.043 182 G HN 0.583 nan 8.290 nan 0.000 0.523 183 V N -0.287 119.592 119.914 -0.058 0.000 2.775 183 V HA 0.481 4.600 4.120 -0.002 0.000 0.295 183 V C -1.500 174.463 176.094 -0.219 0.000 1.226 183 V CA -0.745 61.419 62.300 -0.227 0.000 0.934 183 V CB 1.410 32.983 31.823 -0.416 0.000 1.056 183 V HN 0.654 nan 8.190 nan 0.000 0.436 184 I N 9.258 129.655 120.570 -0.289 0.000 2.442 184 I HA 0.434 4.602 4.170 -0.002 0.000 0.279 184 I C -2.325 173.588 176.117 -0.340 0.000 1.081 184 I CA -1.720 59.429 61.300 -0.252 0.000 1.197 184 I CB 1.485 39.359 38.000 -0.209 0.000 1.394 184 I HN 0.456 nan 8.210 nan 0.000 0.488 185 P HA 0.241 nan 4.420 nan 0.000 0.278 185 P C 0.206 177.269 177.300 -0.394 0.000 1.258 185 P CA -0.096 62.798 63.100 -0.343 0.000 0.811 185 P CB 1.019 32.581 31.700 -0.230 0.000 1.063 186 G N 0.698 109.193 108.800 -0.509 0.000 2.476 186 G HA2 0.413 4.372 3.960 -0.002 0.000 0.286 186 G HA3 0.413 4.372 3.960 -0.002 0.000 0.286 186 G C -2.425 172.199 174.900 -0.461 0.000 1.177 186 G CA -1.683 42.901 45.100 -0.860 0.000 0.870 186 G HN 0.424 nan 8.290 nan 0.000 0.528 187 P HA -0.105 nan 4.420 nan 0.000 0.261 187 P C 1.103 178.359 177.300 -0.074 0.000 1.158 187 P CA 0.369 63.372 63.100 -0.162 0.000 0.758 187 P CB 0.646 32.296 31.700 -0.084 0.000 0.763 188 L N 2.266 123.465 121.223 -0.040 0.000 2.275 188 L HA -0.151 4.188 4.340 -0.002 0.000 0.215 188 L C 2.125 179.015 176.870 0.034 0.000 1.119 188 L CA 1.476 56.316 54.840 -0.001 0.000 0.790 188 L CB -0.724 41.337 42.059 0.002 0.000 0.919 188 L HN 0.321 nan 8.230 nan 0.000 0.443 189 E N -0.372 119.856 120.200 0.047 0.000 2.268 189 E HA -0.090 4.259 4.350 -0.002 0.000 0.195 189 E C 0.796 177.465 176.600 0.115 0.000 0.995 189 E CA 0.543 56.989 56.400 0.078 0.000 0.836 189 E CB 0.039 29.792 29.700 0.089 0.000 0.763 189 E HN 0.472 nan 8.360 nan 0.000 0.491 190 Q N -0.121 119.749 119.800 0.118 0.000 2.318 190 Q HA 0.116 4.454 4.340 -0.002 0.000 0.222 190 Q C 0.813 176.893 176.000 0.133 0.000 1.003 190 Q CA -0.148 55.754 55.803 0.166 0.000 0.936 190 Q CB 0.816 29.678 28.738 0.206 0.000 1.204 190 Q HN 0.043 nan 8.270 nan 0.000 0.524 191 N N -0.136 118.656 118.700 0.155 0.000 2.182 191 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 191 N C 1.497 177.067 175.510 0.100 0.000 1.036 191 N CA 2.030 55.153 53.050 0.122 0.000 0.850 191 N CB -0.087 38.485 38.487 0.142 0.000 1.010 191 N HN 0.627 nan 8.380 nan 0.000 0.432 192 T N -3.239 111.369 114.554 0.090 0.000 3.077 192 T HA 0.125 4.474 4.350 -0.002 0.000 0.269 192 T C 1.568 176.316 174.700 0.081 0.000 1.146 192 T CA 0.792 62.901 62.100 0.014 0.000 1.091 192 T CB -0.626 68.179 68.868 -0.104 0.000 0.892 192 T HN 0.265 nan 8.240 nan 0.000 0.533 193 G N 1.366 110.224 108.800 0.097 0.000 2.632 193 G HA2 0.375 4.334 3.960 -0.002 0.000 0.220 193 G HA3 0.375 4.334 3.960 -0.002 0.000 0.220 193 G C 1.812 176.712 174.900 0.001 0.000 1.439 193 G CA 0.268 45.365 45.100 -0.005 0.000 0.934 193 G HN 0.504 nan 8.290 nan 0.000 0.536 194 A N 0.651 123.491 122.820 0.034 0.000 1.892 194 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 194 A C 2.675 180.322 177.584 0.106 0.000 1.188 194 A CA 2.520 54.593 52.037 0.060 0.000 0.631 194 A CB -1.379 17.660 19.000 0.064 0.000 0.822 194 A HN 0.764 nan 8.150 nan 0.000 0.447 195 G N -0.560 108.313 108.800 0.122 0.000 2.476 195 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.218 195 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.218 195 G C 1.779 176.796 174.900 0.195 0.000 1.164 195 G CA 1.154 46.366 45.100 0.187 0.000 0.768 195 G HN 0.605 nan 8.290 nan 0.000 0.560 196 R N -0.619 119.965 120.500 0.140 0.000 2.073 196 R HA 0.024 4.363 4.340 -0.002 0.000 0.234 196 R C 2.503 178.962 176.300 0.265 0.000 1.134 196 R CA 1.107 57.329 56.100 0.203 0.000 0.952 196 R CB -0.681 29.667 30.300 0.081 0.000 0.850 196 R HN 0.339 nan 8.270 nan 0.000 0.433 197 L N 0.990 122.325 121.223 0.187 0.000 2.013 197 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 197 L C 2.221 179.236 176.870 0.241 0.000 1.073 197 L CA 2.140 57.101 54.840 0.202 0.000 0.753 197 L CB -0.741 41.370 42.059 0.086 0.000 0.890 197 L HN 0.196 nan 8.230 nan 0.000 0.432 198 A N -1.013 121.909 122.820 0.171 0.000 2.015 198 A HA -0.011 4.308 4.320 -0.002 0.000 0.219 198 A C 2.283 179.814 177.584 -0.088 0.000 1.163 198 A CA 1.387 53.518 52.037 0.156 0.000 0.646 198 A CB -1.335 17.825 19.000 0.266 0.000 0.806 198 A HN 0.550 nan 8.150 nan 0.000 0.448 199 G N -1.145 107.466 108.800 -0.314 0.000 2.395 199 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.214 199 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.214 199 G C 1.418 176.172 174.900 -0.243 0.000 1.177 199 G CA 0.958 45.523 45.100 -0.892 0.000 0.794 199 G HN 0.558 nan 8.290 nan 0.000 0.532 200 F N 0.714 120.578 119.950 -0.145 0.000 2.202 200 F HA 0.053 4.579 4.527 -0.002 0.000 0.301 200 F C 2.237 177.997 175.800 -0.067 0.000 1.082 200 F CA 1.513 59.438 58.000 -0.126 0.000 1.313 200 F CB 0.057 39.055 39.000 -0.002 0.000 1.024 200 F HN 0.141 nan 8.300 nan 0.000 0.495 201 M N 0.542 120.200 119.600 0.096 0.000 2.558 201 M HA 0.041 4.519 4.480 -0.002 0.000 0.255 201 M C 1.984 178.259 176.300 -0.041 0.000 1.113 201 M CA 0.936 56.241 55.300 0.009 0.000 1.097 201 M CB -0.317 32.398 32.600 0.191 0.000 1.426 201 M HN 0.212 nan 8.290 nan 0.000 0.488 202 K N -0.099 120.296 120.400 -0.009 0.000 2.031 202 K HA 0.048 4.367 4.320 -0.002 0.000 0.205 202 K C 1.832 178.475 176.600 0.072 0.000 1.049 202 K CA 1.581 57.922 56.287 0.089 0.000 0.939 202 K CB -0.459 32.155 32.500 0.190 0.000 0.717 202 K HN 0.149 nan 8.250 nan 0.000 0.438 203 A N 1.464 124.290 122.820 0.010 0.000 1.908 203 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 203 A C 2.206 179.666 177.584 -0.207 0.000 1.181 203 A CA 1.940 53.877 52.037 -0.167 0.000 0.627 203 A CB -0.606 18.029 19.000 -0.610 0.000 0.818 203 A HN 0.381 nan 8.150 nan 0.000 0.445 204 M N -0.052 119.366 119.600 -0.304 0.000 2.163 204 M HA -0.214 4.265 4.480 -0.002 0.000 0.258 204 M C 2.003 178.228 176.300 -0.125 0.000 1.071 204 M CA 2.040 57.186 55.300 -0.256 0.000 1.093 204 M CB -1.830 30.600 32.600 -0.283 0.000 1.285 204 M HN 0.571 nan 8.290 nan 0.000 0.420 205 E N -0.238 119.919 120.200 -0.071 0.000 2.085 205 E HA -0.205 4.143 4.350 -0.002 0.000 0.194 205 E C 1.882 178.470 176.600 -0.020 0.000 0.994 205 E CA 0.927 57.310 56.400 -0.027 0.000 0.801 205 E CB -0.386 29.317 29.700 0.006 0.000 0.743 205 E HN 0.596 nan 8.360 nan 0.000 0.453 206 E N -0.056 120.141 120.200 -0.005 0.000 2.333 206 E HA -0.150 4.199 4.350 -0.002 0.000 0.200 206 E C 0.956 177.543 176.600 -0.021 0.000 1.010 206 E CA 0.744 57.153 56.400 0.015 0.000 0.841 206 E CB 0.070 29.813 29.700 0.072 0.000 0.757 206 E HN 0.182 nan 8.360 nan 0.000 0.508 207 A N -0.146 122.638 122.820 -0.059 0.000 2.609 207 A HA 0.223 4.542 4.320 -0.002 0.000 0.286 207 A C 0.568 178.106 177.584 -0.078 0.000 1.138 207 A CA -0.339 51.651 52.037 -0.078 0.000 0.960 207 A CB 0.221 19.151 19.000 -0.117 0.000 1.208 207 A HN 0.180 nan 8.150 nan 0.000 0.541 208 M N -0.263 119.303 119.600 -0.057 0.000 2.503 208 M HA -0.172 4.306 4.480 -0.002 0.000 0.199 208 M C -0.585 175.677 176.300 -0.063 0.000 0.466 208 M CA 0.905 56.175 55.300 -0.050 0.000 0.510 208 M CB -1.864 30.709 32.600 -0.045 0.000 1.858 208 M HN 0.368 nan 8.290 nan 0.000 0.799 209 I N 2.232 122.758 120.570 -0.073 0.000 2.336 209 I HA 0.308 4.476 4.170 -0.002 0.000 0.292 209 I C 0.863 176.958 176.117 -0.038 0.000 0.991 209 I CA -0.527 60.732 61.300 -0.068 0.000 1.227 209 I CB 1.527 39.473 38.000 -0.091 0.000 1.366 209 I HN 0.153 nan 8.210 nan 0.000 0.466 210 K N 6.559 126.947 120.400 -0.020 0.000 2.210 210 K HA 0.671 4.990 4.320 -0.002 0.000 0.236 210 K C -0.767 175.845 176.600 0.021 0.000 1.016 210 K CA -0.684 55.599 56.287 -0.006 0.000 0.913 210 K CB 2.367 34.852 32.500 -0.025 0.000 1.141 210 K HN 0.353 nan 8.250 nan 0.000 0.462 211 V N -0.180 119.752 119.914 0.030 0.000 2.577 211 V HA 0.337 4.455 4.120 -0.002 0.000 0.294 211 V C -2.707 173.385 176.094 -0.002 0.000 1.052 211 V CA -1.503 60.837 62.300 0.066 0.000 0.891 211 V CB 1.529 33.475 31.823 0.205 0.000 1.017 211 V HN 0.856 nan 8.190 nan 0.000 0.436 212 P HA 0.148 nan 4.420 nan 0.000 0.264 212 P C 0.723 177.982 177.300 -0.067 0.000 1.193 212 P CA 0.410 63.379 63.100 -0.217 0.000 0.763 212 P CB 1.050 32.394 31.700 -0.593 0.000 0.810 213 E N 1.597 121.781 120.200 -0.028 0.000 2.171 213 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 213 E C 1.479 178.120 176.600 0.068 0.000 0.997 213 E CA 1.675 58.092 56.400 0.028 0.000 0.810 213 E CB -0.973 28.735 29.700 0.015 0.000 0.738 213 E HN 0.461 nan 8.360 nan 0.000 0.467 214 S N -0.788 114.940 115.700 0.046 0.000 2.595 214 S HA -0.090 4.379 4.470 -0.002 0.000 0.235 214 S C 0.266 175.113 174.600 0.412 0.000 0.974 214 S CA 0.279 58.568 58.200 0.148 0.000 0.942 214 S CB -0.346 62.916 63.200 0.105 0.000 0.766 214 S HN 0.421 nan 8.310 nan 0.000 0.536 215 W N 1.477 122.772 121.300 -0.009 0.000 2.693 215 W HA 0.600 5.259 4.660 -0.002 0.000 0.415 215 W C -0.188 176.319 176.519 -0.019 0.000 0.932 215 W CA -1.892 55.441 57.345 -0.019 0.000 2.200 215 W CB -0.170 29.281 29.460 -0.014 0.000 1.188 215 W HN 0.211 nan 8.180 nan 0.000 0.665 216 I N 1.359 122.029 120.570 0.167 0.000 2.560 216 I HA 0.410 4.579 4.170 -0.002 0.000 0.283 216 I C -1.556 174.570 176.117 0.016 0.000 1.115 216 I CA -0.682 60.657 61.300 0.066 0.000 1.066 216 I CB 0.885 38.931 38.000 0.077 0.000 1.221 216 I HN -0.312 nan 8.210 nan 0.000 0.450 217 V N 5.818 125.713 119.914 -0.033 0.000 2.531 217 V HA 0.427 4.546 4.120 -0.002 0.000 0.301 217 V C 0.045 176.087 176.094 -0.088 0.000 1.034 217 V CA -0.746 61.526 62.300 -0.047 0.000 0.865 217 V CB 1.450 33.248 31.823 -0.041 0.000 0.995 217 V HN 0.646 nan 8.190 nan 0.000 0.424 218 Q N 2.101 121.854 119.800 -0.079 0.000 2.315 218 Q HA 0.413 4.752 4.340 -0.002 0.000 0.289 218 Q C 0.307 176.228 176.000 -0.131 0.000 1.044 218 Q CA 0.795 56.532 55.803 -0.110 0.000 0.920 218 Q CB 1.474 30.163 28.738 -0.081 0.000 1.214 218 Q HN 1.083 nan 8.270 nan 0.000 0.392 219 G N 1.216 109.897 108.800 -0.199 0.000 2.658 219 G HA2 0.449 4.408 3.960 -0.002 0.000 0.292 219 G HA3 0.449 4.408 3.960 -0.002 0.000 0.292 219 G C -0.840 173.885 174.900 -0.292 0.000 1.320 219 G CA -0.643 44.328 45.100 -0.215 0.000 0.933 219 G HN 0.652 nan 8.290 nan 0.000 0.476 220 D N -1.886 118.375 120.400 -0.231 0.000 2.599 220 D HA 0.201 4.840 4.640 -0.002 0.000 0.249 220 D C 0.487 176.728 176.300 -0.099 0.000 1.313 220 D CA -0.803 53.071 54.000 -0.209 0.000 0.815 220 D CB -0.190 40.580 40.800 -0.049 0.000 1.077 220 D HN 0.222 nan 8.370 nan 0.000 0.492 221 F N -0.326 119.580 119.950 -0.074 0.000 2.656 221 F HA -0.226 4.299 4.527 -0.002 0.000 0.381 221 F C 0.151 175.918 175.800 -0.055 0.000 0.603 221 F CA 0.415 58.356 58.000 -0.098 0.000 1.335 221 F CB -1.435 37.476 39.000 -0.147 0.000 1.836 221 F HN 0.069 nan 8.300 nan 0.000 0.290 222 E N 2.274 122.542 120.200 0.113 0.000 2.200 222 E HA 0.215 4.564 4.350 -0.002 0.000 0.283 222 E C -1.433 175.195 176.600 0.046 0.000 1.015 222 E CA -1.472 54.976 56.400 0.080 0.000 0.819 222 E CB 0.912 30.651 29.700 0.066 0.000 1.081 222 E HN -0.026 nan 8.360 nan 0.000 0.397 223 P HA -0.258 nan 4.420 nan 0.000 0.217 223 P C 1.198 178.516 177.300 0.030 0.000 1.151 223 P CA 1.420 64.533 63.100 0.021 0.000 0.849 223 P CB 0.450 32.147 31.700 -0.005 0.000 0.787 224 E N 0.931 121.137 120.200 0.009 0.000 2.085 224 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 224 E C 2.119 178.760 176.600 0.068 0.000 0.994 224 E CA 2.134 58.538 56.400 0.007 0.000 0.801 224 E CB -1.077 28.610 29.700 -0.021 0.000 0.743 224 E HN 0.314 nan 8.360 nan 0.000 0.453 225 S N -0.737 114.984 115.700 0.035 0.000 2.382 225 S HA -0.051 4.418 4.470 -0.002 0.000 0.228 225 S C 2.261 176.867 174.600 0.010 0.000 1.027 225 S CA 1.105 59.313 58.200 0.013 0.000 0.991 225 S CB -1.029 62.155 63.200 -0.026 0.000 0.823 225 S HN 0.395 nan 8.310 nan 0.000 0.469 226 G N -0.068 108.742 108.800 0.016 0.000 2.418 226 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 226 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 226 G C 1.235 176.148 174.900 0.023 0.000 1.158 226 G CA 0.858 45.954 45.100 -0.005 0.000 0.771 226 G HN 0.561 nan 8.290 nan 0.000 0.545 227 Y N 1.420 121.685 120.300 -0.058 0.000 2.030 227 Y HA -0.200 4.349 4.550 -0.002 0.000 0.274 227 Y C 3.127 178.998 175.900 -0.050 0.000 1.153 227 Y CA 2.274 60.343 58.100 -0.053 0.000 1.115 227 Y CB -0.240 38.193 38.460 -0.045 0.000 0.969 227 Y HN 0.080 nan 8.280 nan 0.000 0.488 228 R N 0.057 120.636 120.500 0.132 0.000 2.117 228 R HA -0.207 4.132 4.340 -0.002 0.000 0.243 228 R C 2.439 178.711 176.300 -0.047 0.000 1.143 228 R CA 1.496 57.619 56.100 0.038 0.000 0.968 228 R CB -0.857 29.481 30.300 0.063 0.000 0.863 228 R HN 0.519 nan 8.270 nan 0.000 0.444 229 A N 0.052 122.839 122.820 -0.055 0.000 1.841 229 A HA -0.170 4.149 4.320 -0.002 0.000 0.214 229 A C 2.071 179.589 177.584 -0.110 0.000 1.195 229 A CA 1.507 53.498 52.037 -0.077 0.000 0.611 229 A CB -0.569 18.379 19.000 -0.086 0.000 0.835 229 A HN 0.245 nan 8.150 nan 0.000 0.443 230 M N 0.004 119.522 119.600 -0.136 0.000 2.108 230 M HA -0.259 4.219 4.480 -0.002 0.000 0.257 230 M C 2.168 178.357 176.300 -0.185 0.000 1.071 230 M CA 2.362 57.562 55.300 -0.166 0.000 1.093 230 M CB -0.797 31.698 32.600 -0.175 0.000 1.345 230 M HN 0.632 nan 8.290 nan 0.000 0.403 231 Q N -0.753 118.915 119.800 -0.219 0.000 2.002 231 Q HA -0.258 4.081 4.340 -0.002 0.000 0.204 231 Q C 2.236 178.162 176.000 -0.125 0.000 0.988 231 Q CA 2.129 57.807 55.803 -0.209 0.000 0.843 231 Q CB -0.288 28.308 28.738 -0.236 0.000 0.908 231 Q HN 0.660 nan 8.270 nan 0.000 0.420 232 Q N -0.129 119.616 119.800 -0.091 0.000 2.112 232 Q HA -0.212 4.127 4.340 -0.002 0.000 0.206 232 Q C 2.138 178.110 176.000 -0.046 0.000 0.987 232 Q CA 1.727 57.501 55.803 -0.048 0.000 0.858 232 Q CB -0.165 28.556 28.738 -0.028 0.000 0.905 232 Q HN 0.447 nan 8.270 nan 0.000 0.420 233 I N 0.456 120.973 120.570 -0.088 0.000 2.099 233 I HA -0.330 3.838 4.170 -0.002 0.000 0.239 233 I C 2.038 178.058 176.117 -0.161 0.000 1.066 233 I CA 1.341 62.558 61.300 -0.139 0.000 1.324 233 I CB -0.279 37.584 38.000 -0.228 0.000 1.037 233 I HN 0.171 nan 8.210 nan 0.000 0.401 234 L N -0.708 120.419 121.223 -0.160 0.000 2.551 234 L HA -0.023 4.316 4.340 -0.002 0.000 0.228 234 L C 2.027 178.858 176.870 -0.065 0.000 1.153 234 L CA 0.370 55.130 54.840 -0.133 0.000 0.851 234 L CB -0.550 41.428 42.059 -0.135 0.000 0.959 234 L HN 0.113 nan 8.230 nan 0.000 0.451 235 S N -0.339 115.333 115.700 -0.047 0.000 2.603 235 S HA 0.022 4.491 4.470 -0.002 0.000 0.220 235 S C 0.562 175.177 174.600 0.025 0.000 0.967 235 S CA 0.105 58.296 58.200 -0.015 0.000 0.920 235 S CB -0.154 63.033 63.200 -0.021 0.000 0.773 235 S HN 0.505 nan 8.310 nan 0.000 0.529 236 Q N 0.572 120.404 119.800 0.054 0.000 2.337 236 Q HA 0.409 4.748 4.340 -0.002 0.000 0.266 236 Q C -2.107 173.979 176.000 0.144 0.000 1.023 236 Q CA -2.294 53.575 55.803 0.110 0.000 0.829 236 Q CB 1.182 30.021 28.738 0.168 0.000 1.306 236 Q HN -0.073 nan 8.270 nan 0.000 0.449 237 P HA -0.348 nan 4.420 nan 0.000 0.223 237 P C -0.195 177.245 177.300 0.233 0.000 1.073 237 P CA 1.799 64.989 63.100 0.149 0.000 1.008 237 P CB -0.212 31.569 31.700 0.135 0.000 0.760 238 H N 1.040 120.222 119.070 0.186 0.000 2.604 238 H HA 0.380 4.934 4.556 -0.002 0.000 0.306 238 H C 0.207 175.840 175.328 0.509 0.000 1.075 238 H CA -0.927 55.292 56.048 0.285 0.000 1.357 238 H CB 0.503 30.408 29.762 0.238 0.000 1.426 238 H HN 0.059 nan 8.280 nan 0.000 0.470 239 R N 5.225 125.813 120.500 0.148 0.000 2.740 239 R HA 0.458 4.797 4.340 -0.002 0.000 0.282 239 R C -2.916 172.987 176.300 -0.662 0.000 0.969 239 R CA -2.169 53.772 56.100 -0.266 0.000 0.918 239 R CB 1.046 31.200 30.300 -0.243 0.000 1.175 239 R HN 0.413 nan 8.270 nan 0.000 0.464 240 P HA -0.012 nan 4.420 nan 0.000 0.273 240 P C 0.084 177.138 177.300 -0.409 0.000 1.250 240 P CA -0.268 62.150 63.100 -1.136 0.000 0.793 240 P CB 0.872 31.745 31.700 -1.379 0.000 1.011 241 T N -3.488 110.989 114.554 -0.128 0.000 3.069 241 T HA 0.522 4.870 4.350 -0.002 0.000 0.252 241 T C 0.347 175.018 174.700 -0.049 0.000 1.053 241 T CA 0.050 62.163 62.100 0.022 0.000 0.964 241 T CB -0.243 68.772 68.868 0.244 0.000 1.005 241 T HN 0.665 nan 8.240 nan 0.000 0.532 242 A N 0.126 122.846 122.820 -0.168 0.000 2.547 242 A HA 0.648 4.967 4.320 -0.002 0.000 0.298 242 A C -1.430 176.072 177.584 -0.137 0.000 1.062 242 A CA -0.619 51.262 52.037 -0.259 0.000 0.748 242 A CB 1.525 20.125 19.000 -0.666 0.000 1.288 242 A HN 0.250 nan 8.150 nan 0.000 0.396 243 V N 2.578 122.436 119.914 -0.093 0.000 2.628 243 V HA 0.699 4.818 4.120 -0.002 0.000 0.306 243 V C -1.200 174.933 176.094 0.065 0.000 1.045 243 V CA -0.532 61.743 62.300 -0.041 0.000 0.905 243 V CB 1.807 33.563 31.823 -0.112 0.000 0.997 243 V HN 0.991 nan 8.190 nan 0.000 0.436 244 F N 5.981 125.860 119.950 -0.119 0.000 2.361 244 F HA 0.460 4.986 4.527 -0.002 0.000 0.364 244 F C 0.023 175.721 175.800 -0.171 0.000 1.120 244 F CA -1.121 56.798 58.000 -0.134 0.000 1.102 244 F CB 0.527 39.369 39.000 -0.264 0.000 1.183 244 F HN 0.465 nan 8.300 nan 0.000 0.476 245 C N 6.644 125.711 119.300 -0.388 0.000 2.373 245 C HA 0.403 4.861 4.460 -0.002 0.000 0.354 245 C C 1.936 176.537 174.990 -0.648 0.000 1.249 245 C CA 0.327 59.080 59.018 -0.442 0.000 1.784 245 C CB -0.400 27.250 27.740 -0.149 0.000 2.408 245 C HN 1.095 nan 8.230 nan 0.000 0.542 246 G N 4.121 112.532 108.800 -0.647 0.000 2.545 246 G HA2 0.132 4.091 3.960 -0.002 0.000 0.222 246 G HA3 0.132 4.091 3.960 -0.002 0.000 0.222 246 G C 0.707 175.521 174.900 -0.144 0.000 1.126 246 G CA 1.160 45.966 45.100 -0.491 0.000 0.754 246 G HN 1.041 nan 8.290 nan 0.000 0.583 247 G N -2.044 106.747 108.800 -0.014 0.000 2.672 247 G HA2 0.459 4.418 3.960 -0.002 0.000 0.292 247 G HA3 0.459 4.418 3.960 -0.002 0.000 0.292 247 G C -0.324 174.649 174.900 0.121 0.000 1.375 247 G CA -0.001 45.175 45.100 0.126 0.000 0.890 247 G HN -0.104 nan 8.290 nan 0.000 0.476 248 D N 0.023 120.512 120.400 0.148 0.000 2.097 248 D HA -0.079 4.559 4.640 -0.002 0.000 0.197 248 D C 2.458 178.945 176.300 0.310 0.000 0.984 248 D CA 0.677 54.812 54.000 0.227 0.000 0.826 248 D CB 0.175 41.077 40.800 0.170 0.000 0.973 248 D HN 0.285 nan 8.370 nan 0.000 0.460 249 I N 0.292 120.992 120.570 0.218 0.000 2.756 249 I HA -0.117 4.052 4.170 -0.002 0.000 0.262 249 I C 2.031 178.202 176.117 0.091 0.000 1.225 249 I CA 0.652 62.054 61.300 0.170 0.000 1.472 249 I CB -0.364 37.706 38.000 0.118 0.000 1.094 249 I HN 0.115 nan 8.210 nan 0.000 0.454 250 M N 0.196 119.854 119.600 0.097 0.000 2.248 250 M HA -0.033 4.446 4.480 -0.002 0.000 0.265 250 M C 2.559 178.872 176.300 0.021 0.000 1.079 250 M CA 1.236 56.562 55.300 0.043 0.000 1.150 250 M CB -0.199 32.408 32.600 0.013 0.000 1.366 250 M HN 0.200 nan 8.290 nan 0.000 0.433 251 A N 0.963 123.816 122.820 0.055 0.000 1.908 251 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 251 A C 2.125 179.718 177.584 0.016 0.000 1.181 251 A CA 2.180 54.251 52.037 0.056 0.000 0.627 251 A CB -0.822 18.262 19.000 0.141 0.000 0.818 251 A HN 0.633 nan 8.150 nan 0.000 0.445 252 M N 0.153 119.738 119.600 -0.025 0.000 2.144 252 M HA -0.056 4.423 4.480 -0.002 0.000 0.260 252 M C 1.770 177.952 176.300 -0.196 0.000 1.067 252 M CA 2.471 57.546 55.300 -0.375 0.000 1.095 252 M CB -0.782 31.411 32.600 -0.678 0.000 1.365 252 M HN 0.167 nan 8.290 nan 0.000 0.406 253 G N -0.863 107.897 108.800 -0.066 0.000 2.430 253 G HA2 0.159 4.118 3.960 -0.002 0.000 0.216 253 G HA3 0.159 4.118 3.960 -0.002 0.000 0.216 253 G C 1.536 176.479 174.900 0.071 0.000 1.146 253 G CA 0.543 45.658 45.100 0.025 0.000 0.793 253 G HN 0.681 nan 8.290 nan 0.000 0.537 254 A N 0.542 123.361 122.820 -0.002 0.000 1.968 254 A HA 0.205 4.523 4.320 -0.002 0.000 0.217 254 A C 2.265 179.815 177.584 -0.055 0.000 1.169 254 A CA 0.826 52.835 52.037 -0.048 0.000 0.638 254 A CB -0.287 18.675 19.000 -0.063 0.000 0.812 254 A HN 0.252 nan 8.150 nan 0.000 0.446 255 L N -0.274 120.925 121.223 -0.040 0.000 2.013 255 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 255 L C 2.797 179.652 176.870 -0.026 0.000 1.073 255 L CA 1.644 56.462 54.840 -0.036 0.000 0.753 255 L CB -1.676 40.349 42.059 -0.057 0.000 0.890 255 L HN 0.614 nan 8.230 nan 0.000 0.432 256 C N -0.727 118.579 119.300 0.009 0.000 2.413 256 C HA -0.232 4.227 4.460 -0.002 0.000 0.278 256 C C 3.022 178.052 174.990 0.066 0.000 1.224 256 C CA 1.025 60.093 59.018 0.083 0.000 1.732 256 C CB -1.151 26.704 27.740 0.193 0.000 2.050 256 C HN 0.620 nan 8.230 nan 0.000 0.463 257 A N 0.491 123.265 122.820 -0.076 0.000 1.873 257 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 257 A C 2.495 179.952 177.584 -0.212 0.000 1.193 257 A CA 2.901 54.677 52.037 -0.436 0.000 0.629 257 A CB -1.419 17.077 19.000 -0.839 0.000 0.826 257 A HN 1.010 nan 8.150 nan 0.000 0.447 258 A N -0.482 122.249 122.820 -0.149 0.000 1.986 258 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 258 A C 1.822 179.371 177.584 -0.059 0.000 1.171 258 A CA 2.366 54.344 52.037 -0.100 0.000 0.640 258 A CB -0.720 18.233 19.000 -0.078 0.000 0.811 258 A HN 0.604 nan 8.150 nan 0.000 0.451 259 D N -0.049 120.329 120.400 -0.036 0.000 2.077 259 D HA -0.163 4.476 4.640 -0.002 0.000 0.193 259 D C 1.955 178.250 176.300 -0.008 0.000 0.989 259 D CA 1.607 55.600 54.000 -0.011 0.000 0.831 259 D CB -0.251 40.554 40.800 0.007 0.000 0.979 259 D HN 0.585 nan 8.370 nan 0.000 0.449 260 E N -0.255 119.947 120.200 0.003 0.000 2.331 260 E HA -0.191 4.157 4.350 -0.002 0.000 0.199 260 E C 2.010 178.600 176.600 -0.017 0.000 1.008 260 E CA 0.558 56.966 56.400 0.013 0.000 0.843 260 E CB -0.246 29.489 29.700 0.059 0.000 0.761 260 E HN 0.395 nan 8.360 nan 0.000 0.507 261 M N -0.480 119.091 119.600 -0.048 0.000 2.254 261 M HA -0.011 4.467 4.480 -0.002 0.000 0.265 261 M C 1.826 178.107 176.300 -0.032 0.000 1.066 261 M CA 1.568 56.834 55.300 -0.056 0.000 1.123 261 M CB -0.740 31.811 32.600 -0.081 0.000 1.388 261 M HN 0.415 nan 8.290 nan 0.000 0.425 262 G N -0.390 108.396 108.800 -0.023 0.000 2.195 262 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.224 262 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.224 262 G C -0.105 174.787 174.900 -0.014 0.000 0.990 262 G CA -0.259 44.833 45.100 -0.013 0.000 0.639 262 G HN 0.314 nan 8.290 nan 0.000 0.514 263 L N 1.026 122.234 121.223 -0.024 0.000 2.417 263 L HA 0.705 5.043 4.340 -0.002 0.000 0.268 263 L C 0.952 177.813 176.870 -0.015 0.000 1.158 263 L CA -0.621 54.205 54.840 -0.023 0.000 0.819 263 L CB 0.736 42.771 42.059 -0.040 0.000 1.112 263 L HN 0.108 nan 8.230 nan 0.000 0.458 264 R N 1.002 121.498 120.500 -0.006 0.000 2.536 264 R HA 0.780 5.118 4.340 -0.002 0.000 0.279 264 R C -1.399 174.904 176.300 0.005 0.000 1.001 264 R CA -0.680 55.422 56.100 0.003 0.000 1.027 264 R CB 1.663 31.969 30.300 0.010 0.000 1.096 264 R HN 0.377 nan 8.270 nan 0.000 0.502 265 V N 3.494 123.416 119.914 0.013 0.000 2.668 265 V HA 0.332 4.451 4.120 -0.002 0.000 0.304 265 V C -2.039 174.076 176.094 0.034 0.000 1.071 265 V CA -1.241 61.071 62.300 0.021 0.000 0.894 265 V CB 2.238 34.069 31.823 0.014 0.000 1.008 265 V HN 0.705 nan 8.190 nan 0.000 0.425 266 P HA 0.165 nan 4.420 nan 0.000 0.258 266 P C 0.600 177.930 177.300 0.050 0.000 1.416 266 P CA -0.009 63.120 63.100 0.049 0.000 0.927 266 P CB 0.689 32.430 31.700 0.069 0.000 1.444 267 Q N 0.068 119.890 119.800 0.038 0.000 2.124 267 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 267 Q C 1.420 177.440 176.000 0.034 0.000 0.977 267 Q CA 1.749 57.573 55.803 0.035 0.000 0.850 267 Q CB -0.428 28.326 28.738 0.026 0.000 0.901 267 Q HN 0.267 nan 8.270 nan 0.000 0.429 268 D N -1.124 119.290 120.400 0.022 0.000 2.490 268 D HA 0.073 4.712 4.640 -0.002 0.000 0.244 268 D C 0.237 176.540 176.300 0.006 0.000 0.979 268 D CA 0.613 54.620 54.000 0.012 0.000 0.924 268 D CB 0.672 41.471 40.800 -0.003 0.000 1.075 268 D HN 0.119 nan 8.370 nan 0.000 0.488 269 V N -1.374 118.537 119.914 -0.005 0.000 3.046 269 V HA 0.734 4.852 4.120 -0.002 0.000 0.316 269 V C -0.142 175.946 176.094 -0.009 0.000 1.104 269 V CA -0.910 61.373 62.300 -0.028 0.000 1.006 269 V CB 2.183 33.966 31.823 -0.067 0.000 1.058 269 V HN -0.210 nan 8.190 nan 0.000 0.440 270 S N 1.904 117.576 115.700 -0.047 0.000 2.552 270 S HA 0.749 5.217 4.470 -0.002 0.000 0.314 270 S C -1.038 173.538 174.600 -0.040 0.000 1.099 270 S CA -0.337 57.839 58.200 -0.040 0.000 1.070 270 S CB 1.177 64.302 63.200 -0.125 0.000 0.998 270 S HN 0.604 nan 8.310 nan 0.000 0.474 271 L N 4.129 125.362 121.223 0.017 0.000 2.322 271 L HA 0.692 5.030 4.340 -0.002 0.000 0.281 271 L C -0.856 176.069 176.870 0.092 0.000 1.014 271 L CA -0.632 54.233 54.840 0.042 0.000 0.815 271 L CB 1.384 43.469 42.059 0.043 0.000 1.247 271 L HN 0.681 nan 8.230 nan 0.000 0.421 272 I N 3.654 124.310 120.570 0.143 0.000 2.439 272 I HA 0.709 4.877 4.170 -0.002 0.000 0.283 272 I C 0.267 176.554 176.117 0.282 0.000 1.023 272 I CA 0.084 61.503 61.300 0.199 0.000 1.100 272 I CB 1.346 39.485 38.000 0.233 0.000 1.238 272 I HN 0.592 nan 8.210 nan 0.000 0.445 273 G N 5.242 114.163 108.800 0.202 0.000 2.714 273 G HA2 0.382 4.341 3.960 -0.002 0.000 0.197 273 G HA3 0.382 4.341 3.960 -0.002 0.000 0.197 273 G C -1.624 173.483 174.900 0.344 0.000 1.449 273 G CA -0.085 45.139 45.100 0.206 0.000 1.065 273 G HN 0.591 nan 8.290 nan 0.000 0.575 274 Y N -0.578 119.793 120.300 0.117 0.000 2.226 274 Y HA 0.374 4.923 4.550 -0.002 0.000 0.314 274 Y C -0.770 175.174 175.900 0.073 0.000 1.268 274 Y CA -0.969 57.211 58.100 0.133 0.000 1.271 274 Y CB 0.930 39.513 38.460 0.204 0.000 1.294 274 Y HN 0.609 nan 8.280 nan 0.000 0.392 275 D N 1.868 122.537 120.400 0.448 0.000 3.907 275 D HA -0.092 4.547 4.640 -0.002 0.000 0.423 275 D C -0.557 175.841 176.300 0.163 0.000 0.374 275 D CA 0.999 55.181 54.000 0.303 0.000 0.840 275 D CB -0.576 40.346 40.800 0.202 0.000 1.500 275 D HN 0.408 nan 8.370 nan 0.000 0.218 276 N N 0.944 119.712 118.700 0.113 0.000 2.699 276 N HA -0.150 4.589 4.740 -0.002 0.000 0.257 276 N C -0.900 174.646 175.510 0.060 0.000 1.077 276 N CA 0.580 53.679 53.050 0.082 0.000 0.702 276 N CB -1.193 37.438 38.487 0.241 0.000 0.886 276 N HN 0.190 nan 8.380 nan 0.000 0.549 277 V N 2.447 122.355 119.914 -0.009 0.000 2.963 277 V HA 0.097 4.215 4.120 -0.002 0.000 0.306 277 V C 2.173 178.247 176.094 -0.034 0.000 1.077 277 V CA -0.080 62.216 62.300 -0.008 0.000 1.124 277 V CB 1.018 32.846 31.823 0.007 0.000 0.987 277 V HN 0.495 nan 8.190 nan 0.000 0.487 278 R N 2.706 123.206 120.500 0.000 0.000 2.153 278 R HA -0.195 4.144 4.340 -0.002 0.000 0.252 278 R C 0.991 177.304 176.300 0.022 0.000 1.158 278 R CA 2.269 58.377 56.100 0.012 0.000 0.975 278 R CB -0.288 30.027 30.300 0.024 0.000 0.871 278 R HN 0.945 nan 8.270 nan 0.000 0.450 279 N N -1.694 117.020 118.700 0.024 0.000 2.598 279 N HA 0.249 4.988 4.740 -0.002 0.000 0.309 279 N C 0.335 175.767 175.510 -0.131 0.000 1.645 279 N CA 0.029 53.132 53.050 0.088 0.000 0.936 279 N CB 1.259 39.873 38.487 0.212 0.000 1.323 279 N HN -0.042 nan 8.380 nan 0.000 0.497 280 A N 0.952 123.502 122.820 -0.451 0.000 2.030 280 A HA -0.012 4.307 4.320 -0.002 0.000 0.215 280 A C 2.255 179.435 177.584 -0.674 0.000 1.164 280 A CA 0.108 51.457 52.037 -1.146 0.000 0.697 280 A CB -0.262 18.253 19.000 -0.808 0.000 0.827 280 A HN 0.363 nan 8.150 nan 0.000 0.457 281 R N -0.666 119.584 120.500 -0.417 0.000 2.120 281 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 281 R C 0.372 176.433 176.300 -0.398 0.000 1.123 281 R CA 1.467 57.307 56.100 -0.433 0.000 0.975 281 R CB -0.393 29.547 30.300 -0.600 0.000 0.866 281 R HN 0.558 nan 8.270 nan 0.000 0.446 282 Y N -0.388 119.900 120.300 -0.020 0.000 2.470 282 Y HA 0.170 4.719 4.550 -0.002 0.000 0.284 282 Y C 0.323 176.362 175.900 0.232 0.000 1.188 282 Y CA -0.659 57.491 58.100 0.082 0.000 1.269 282 Y CB -0.127 38.377 38.460 0.072 0.000 1.094 282 Y HN -0.188 nan 8.280 nan 0.000 0.518 283 F N 0.352 120.364 119.950 0.105 0.000 2.472 283 F HA 0.203 4.729 4.527 -0.002 0.000 0.312 283 F C 0.956 176.797 175.800 0.068 0.000 1.256 283 F CA -0.592 57.455 58.000 0.078 0.000 1.275 283 F CB 0.321 39.350 39.000 0.049 0.000 1.228 283 F HN -0.316 nan 8.300 nan 0.000 0.567 284 T N 3.889 118.573 114.554 0.216 0.000 2.934 284 T HA 0.341 4.690 4.350 -0.002 0.000 0.328 284 T C -2.115 172.640 174.700 0.092 0.000 1.068 284 T CA -0.919 61.259 62.100 0.129 0.000 1.018 284 T CB 1.404 70.323 68.868 0.084 0.000 1.009 284 T HN 0.264 nan 8.240 nan 0.000 0.471 285 P HA 0.534 nan 4.420 nan 0.000 0.297 285 P C -0.612 176.770 177.300 0.137 0.000 1.303 285 P CA -0.706 62.456 63.100 0.102 0.000 0.753 285 P CB 0.535 32.279 31.700 0.075 0.000 1.281 286 A N 0.252 123.123 122.820 0.084 0.000 2.491 286 A HA 0.193 4.511 4.320 -0.002 0.000 0.261 286 A C 0.110 177.713 177.584 0.033 0.000 1.101 286 A CA -0.198 51.860 52.037 0.036 0.000 0.772 286 A CB -1.059 17.926 19.000 -0.025 0.000 1.043 286 A HN 0.487 nan 8.150 nan 0.000 0.501 287 L N 3.392 124.620 121.223 0.008 0.000 2.418 287 L HA 0.219 4.558 4.340 -0.002 0.000 0.274 287 L C 0.714 177.561 176.870 -0.038 0.000 1.135 287 L CA 0.928 55.776 54.840 0.013 0.000 0.870 287 L CB 0.645 42.708 42.059 0.006 0.000 1.154 287 L HN 0.706 nan 8.230 nan 0.000 0.462 288 T N 3.882 118.435 114.554 -0.003 0.000 2.832 288 T HA 0.479 4.827 4.350 -0.002 0.000 0.296 288 T C 0.002 174.672 174.700 -0.050 0.000 0.968 288 T CA 0.014 62.086 62.100 -0.046 0.000 1.107 288 T CB 0.600 69.459 68.868 -0.015 0.000 0.916 288 T HN 0.785 nan 8.240 nan 0.000 0.517 289 T N 2.511 117.006 114.554 -0.098 0.000 2.749 289 T HA 0.460 4.808 4.350 -0.002 0.000 0.310 289 T C -1.489 173.141 174.700 -0.116 0.000 1.496 289 T CA -0.759 61.304 62.100 -0.061 0.000 1.006 289 T CB 0.729 69.596 68.868 -0.003 0.000 1.457 289 T HN 0.289 nan 8.240 nan 0.000 0.497 290 I N 3.736 124.218 120.570 -0.146 0.000 2.395 290 I HA 0.294 4.463 4.170 -0.002 0.000 0.289 290 I C 0.409 176.441 176.117 -0.142 0.000 1.023 290 I CA -0.386 60.732 61.300 -0.303 0.000 1.350 290 I CB 0.888 38.399 38.000 -0.816 0.000 1.409 290 I HN 0.645 nan 8.210 nan 0.000 0.507 291 H N 6.845 125.830 119.070 -0.143 0.000 2.476 291 H HA 0.326 4.881 4.556 -0.002 0.000 0.328 291 H C -0.982 174.367 175.328 0.036 0.000 1.073 291 H CA -0.612 55.418 56.048 -0.030 0.000 1.229 291 H CB 1.597 31.334 29.762 -0.041 0.000 1.432 291 H HN 0.630 nan 8.280 nan 0.000 0.477 292 Q N 6.024 125.494 119.800 -0.550 0.000 2.241 292 Q HA 0.318 4.657 4.340 -0.002 0.000 0.254 292 Q C -2.442 173.118 176.000 -0.733 0.000 0.917 292 Q CA -2.067 53.508 55.803 -0.380 0.000 0.919 292 Q CB 1.484 30.232 28.738 0.016 0.000 1.237 292 Q HN 0.456 nan 8.270 nan 0.000 0.434 293 P HA 0.059 nan 4.420 nan 0.000 0.256 293 P C -0.736 176.505 177.300 -0.097 0.000 1.688 293 P CA 0.183 63.221 63.100 -0.104 0.000 1.162 293 P CB 0.379 32.099 31.700 0.034 0.000 1.870 294 K N 1.013 121.333 120.400 -0.134 0.000 2.026 294 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 294 K C 1.184 177.732 176.600 -0.086 0.000 1.048 294 K CA 1.679 57.877 56.287 -0.148 0.000 0.929 294 K CB -0.250 32.132 32.500 -0.196 0.000 0.713 294 K HN 0.259 nan 8.250 nan 0.000 0.439 295 D N 0.431 120.809 120.400 -0.037 0.000 2.108 295 D HA -0.177 4.462 4.640 -0.002 0.000 0.190 295 D C 2.079 178.367 176.300 -0.020 0.000 0.995 295 D CA 2.134 56.119 54.000 -0.025 0.000 0.834 295 D CB -0.395 40.407 40.800 0.003 0.000 0.967 295 D HN 0.144 nan 8.370 nan 0.000 0.446 296 S N 0.362 116.062 115.700 -0.001 0.000 2.383 296 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 296 S C 2.034 176.629 174.600 -0.009 0.000 1.030 296 S CA 0.792 58.994 58.200 0.003 0.000 1.002 296 S CB -0.692 62.519 63.200 0.018 0.000 0.829 296 S HN 0.268 nan 8.310 nan 0.000 0.467 297 L N 2.459 123.667 121.223 -0.026 0.000 2.127 297 L HA 0.032 4.370 4.340 -0.002 0.000 0.211 297 L C 2.182 179.034 176.870 -0.031 0.000 1.089 297 L CA 1.797 56.618 54.840 -0.032 0.000 0.757 297 L CB -1.035 40.994 42.059 -0.050 0.000 0.899 297 L HN 0.347 nan 8.230 nan 0.000 0.434 298 G N -0.587 108.191 108.800 -0.038 0.000 2.499 298 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.213 298 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.213 298 G C 1.279 176.182 174.900 0.006 0.000 1.230 298 G CA 0.566 45.647 45.100 -0.032 0.000 0.813 298 G HN 0.611 nan 8.290 nan 0.000 0.542 299 E N 0.017 120.217 120.200 0.000 0.000 2.086 299 E HA -0.216 4.133 4.350 -0.002 0.000 0.200 299 E C 2.235 178.877 176.600 0.070 0.000 1.012 299 E CA 2.135 58.555 56.400 0.033 0.000 0.812 299 E CB -0.923 28.785 29.700 0.012 0.000 0.743 299 E HN 0.286 nan 8.360 nan 0.000 0.453 300 T N 0.480 115.054 114.554 0.033 0.000 2.720 300 T HA -0.184 4.164 4.350 -0.002 0.000 0.268 300 T C 1.878 176.590 174.700 0.019 0.000 1.037 300 T CA 1.758 63.871 62.100 0.021 0.000 1.144 300 T CB -0.524 68.345 68.868 0.002 0.000 0.864 300 T HN 0.484 nan 8.240 nan 0.000 0.444 301 A N 1.204 124.036 122.820 0.021 0.000 1.851 301 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 301 A C 2.012 179.612 177.584 0.027 0.000 1.195 301 A CA 1.753 53.794 52.037 0.007 0.000 0.622 301 A CB -1.214 17.786 19.000 0.000 0.000 0.831 301 A HN 0.477 nan 8.150 nan 0.000 0.444 302 F N 1.569 121.468 119.950 -0.084 0.000 2.115 302 F HA -0.273 4.253 4.527 -0.002 0.000 0.300 302 F C 2.192 177.921 175.800 -0.118 0.000 1.092 302 F CA 2.177 60.113 58.000 -0.107 0.000 1.245 302 F CB -0.287 38.653 39.000 -0.100 0.000 0.995 302 F HN 0.241 nan 8.300 nan 0.000 0.481 303 N N 0.305 119.010 118.700 0.010 0.000 2.058 303 N HA -0.227 4.512 4.740 -0.002 0.000 0.191 303 N C 2.075 177.492 175.510 -0.156 0.000 1.037 303 N CA 1.955 54.950 53.050 -0.091 0.000 0.848 303 N CB -0.643 37.847 38.487 0.005 0.000 1.021 303 N HN 0.366 nan 8.380 nan 0.000 0.422 304 M N 0.307 119.845 119.600 -0.102 0.000 2.108 304 M HA -0.215 4.264 4.480 -0.002 0.000 0.257 304 M C 2.019 178.233 176.300 -0.143 0.000 1.071 304 M CA 1.279 56.520 55.300 -0.097 0.000 1.093 304 M CB -0.228 32.331 32.600 -0.069 0.000 1.345 304 M HN 0.080 nan 8.290 nan 0.000 0.403 305 L N 0.127 121.231 121.223 -0.198 0.000 1.989 305 L HA -0.220 4.119 4.340 -0.002 0.000 0.211 305 L C 2.144 178.838 176.870 -0.294 0.000 1.071 305 L CA 1.826 56.523 54.840 -0.239 0.000 0.749 305 L CB -0.911 40.973 42.059 -0.291 0.000 0.890 305 L HN 0.182 nan 8.230 nan 0.000 0.431 306 L N -0.222 120.729 121.223 -0.454 0.000 1.971 306 L HA -0.302 4.036 4.340 -0.002 0.000 0.215 306 L C 2.375 179.110 176.870 -0.224 0.000 1.072 306 L CA 2.335 56.919 54.840 -0.426 0.000 0.758 306 L CB -0.984 40.779 42.059 -0.494 0.000 0.889 306 L HN 0.526 nan 8.230 nan 0.000 0.433 307 D N -0.824 119.471 120.400 -0.176 0.000 2.126 307 D HA -0.280 4.358 4.640 -0.002 0.000 0.190 307 D C 2.345 178.596 176.300 -0.083 0.000 1.001 307 D CA 1.738 55.675 54.000 -0.105 0.000 0.841 307 D CB -0.164 40.587 40.800 -0.082 0.000 0.949 307 D HN 0.146 nan 8.370 nan 0.000 0.446 308 R N -0.497 119.951 120.500 -0.086 0.000 2.091 308 R HA -0.110 4.229 4.340 -0.002 0.000 0.238 308 R C 2.429 178.698 176.300 -0.052 0.000 1.136 308 R CA 1.348 57.413 56.100 -0.057 0.000 0.959 308 R CB -0.287 29.980 30.300 -0.055 0.000 0.856 308 R HN 0.364 nan 8.270 nan 0.000 0.437 309 I N -0.396 120.128 120.570 -0.077 0.000 2.102 309 I HA -0.279 3.889 4.170 -0.002 0.000 0.228 309 I C 2.437 178.528 176.117 -0.044 0.000 1.057 309 I CA 1.436 62.703 61.300 -0.055 0.000 1.334 309 I CB -0.630 37.325 38.000 -0.074 0.000 1.096 309 I HN 0.109 nan 8.210 nan 0.000 0.396 310 V N -0.089 119.790 119.914 -0.058 0.000 2.568 310 V HA -0.191 3.928 4.120 -0.002 0.000 0.253 310 V C 1.369 177.440 176.094 -0.038 0.000 1.072 310 V CA 2.125 64.396 62.300 -0.047 0.000 1.084 310 V CB -0.824 30.969 31.823 -0.049 0.000 0.676 310 V HN 0.437 nan 8.190 nan 0.000 0.469 311 N N 0.258 118.934 118.700 -0.040 0.000 2.276 311 N HA 0.189 4.928 4.740 -0.002 0.000 0.212 311 N C 0.640 176.138 175.510 -0.019 0.000 1.127 311 N CA 0.198 53.231 53.050 -0.028 0.000 0.834 311 N CB -0.166 38.304 38.487 -0.029 0.000 1.014 311 N HN 0.604 nan 8.380 nan 0.000 0.491 312 K N 0.455 120.844 120.400 -0.018 0.000 2.938 312 K HA -0.292 4.027 4.320 -0.002 0.000 0.250 312 K C 0.014 176.612 176.600 -0.003 0.000 0.939 312 K CA 0.307 56.590 56.287 -0.007 0.000 0.694 312 K CB -0.855 31.644 32.500 -0.001 0.000 1.267 312 K HN 0.365 nan 8.250 nan 0.000 0.483 313 R N 0.443 120.937 120.500 -0.010 0.000 2.697 313 R HA -0.095 4.244 4.340 -0.002 0.000 0.265 313 R C 0.766 177.069 176.300 0.006 0.000 1.009 313 R CA 0.965 57.062 56.100 -0.006 0.000 1.099 313 R CB 0.481 30.772 30.300 -0.015 0.000 0.965 313 R HN 0.256 nan 8.270 nan 0.000 0.428 314 E N 1.635 121.842 120.200 0.012 0.000 2.414 314 E HA 0.020 4.369 4.350 -0.002 0.000 0.208 314 E C -0.441 176.177 176.600 0.030 0.000 0.820 314 E CA 0.188 56.602 56.400 0.024 0.000 1.143 314 E CB 0.493 30.207 29.700 0.024 0.000 1.150 314 E HN 0.670 nan 8.360 nan 0.000 0.540 315 E N 2.844 123.057 120.200 0.022 0.000 2.366 315 E HA 0.143 4.492 4.350 -0.002 0.000 0.266 315 E C -2.258 174.355 176.600 0.022 0.000 1.051 315 E CA -1.685 54.729 56.400 0.024 0.000 0.884 315 E CB 0.549 30.259 29.700 0.015 0.000 1.006 315 E HN 0.043 nan 8.360 nan 0.000 0.417 316 P HA 0.037 nan 4.420 nan 0.000 0.275 316 P C -0.878 176.427 177.300 0.007 0.000 1.266 316 P CA -0.245 62.867 63.100 0.020 0.000 0.793 316 P CB 0.853 32.567 31.700 0.023 0.000 1.074 317 Q N -1.023 118.778 119.800 0.001 0.000 2.648 317 Q HA 0.576 4.914 4.340 -0.002 0.000 0.300 317 Q C -1.666 174.332 176.000 -0.003 0.000 0.954 317 Q CA -0.658 55.143 55.803 -0.003 0.000 0.757 317 Q CB 1.979 30.711 28.738 -0.010 0.000 1.482 317 Q HN 0.592 nan 8.270 nan 0.000 0.437 318 S N 0.725 116.423 115.700 -0.004 0.000 2.550 318 S HA 0.476 4.945 4.470 -0.002 0.000 0.274 318 S C -1.274 173.322 174.600 -0.007 0.000 1.110 318 S CA -0.827 57.372 58.200 -0.001 0.000 1.013 318 S CB 0.412 63.620 63.200 0.012 0.000 1.152 318 S HN 0.436 nan 8.310 nan 0.000 0.450 319 I N 2.487 123.048 120.570 -0.014 0.000 2.412 319 I HA 0.504 4.672 4.170 -0.002 0.000 0.296 319 I C 0.631 176.725 176.117 -0.038 0.000 0.987 319 I CA -0.812 60.475 61.300 -0.021 0.000 1.180 319 I CB 1.064 39.052 38.000 -0.020 0.000 1.340 319 I HN 0.765 nan 8.210 nan 0.000 0.455 320 E N 3.362 123.524 120.200 -0.063 0.000 2.280 320 E HA 0.634 4.982 4.350 -0.002 0.000 0.264 320 E C -0.938 175.539 176.600 -0.206 0.000 1.064 320 E CA -0.701 55.614 56.400 -0.142 0.000 0.900 320 E CB 2.628 32.213 29.700 -0.192 0.000 1.123 320 E HN 0.328 nan 8.360 nan 0.000 0.418 321 V N 1.207 120.942 119.914 -0.298 0.000 3.130 321 V HA 0.327 4.446 4.120 -0.002 0.000 0.310 321 V C -1.449 174.399 176.094 -0.409 0.000 1.158 321 V CA -0.606 61.551 62.300 -0.238 0.000 1.029 321 V CB 2.230 34.004 31.823 -0.082 0.000 1.057 321 V HN 0.648 nan 8.190 nan 0.000 0.436 322 H N 3.465 122.572 119.070 0.061 0.000 2.637 322 H HA 0.606 5.161 4.556 -0.002 0.000 0.363 322 H C -2.650 172.721 175.328 0.072 0.000 1.131 322 H CA -1.516 54.575 56.048 0.070 0.000 1.183 322 H CB 2.468 32.267 29.762 0.062 0.000 1.637 322 H HN 0.494 nan 8.280 nan 0.000 0.531 323 P HA 0.471 nan 4.420 nan 0.000 0.287 323 P C -0.896 176.464 177.300 0.100 0.000 1.290 323 P CA -0.924 62.251 63.100 0.126 0.000 0.889 323 P CB 2.106 33.859 31.700 0.090 0.000 1.190 324 R N 0.215 120.759 120.500 0.072 0.000 2.604 324 R HA 0.557 4.896 4.340 -0.002 0.000 0.270 324 R C -0.630 175.648 176.300 -0.037 0.000 1.052 324 R CA -1.074 55.041 56.100 0.025 0.000 0.902 324 R CB 0.913 31.241 30.300 0.046 0.000 1.233 324 R HN 0.332 nan 8.270 nan 0.000 0.455 325 L N 3.040 124.208 121.223 -0.092 0.000 2.483 325 L HA 0.276 4.614 4.340 -0.002 0.000 0.276 325 L C -0.666 176.117 176.870 -0.144 0.000 1.213 325 L CA -0.085 54.653 54.840 -0.170 0.000 0.843 325 L CB 0.500 42.422 42.059 -0.229 0.000 1.107 325 L HN 0.632 nan 8.230 nan 0.000 0.487 326 I N 4.441 124.906 120.570 -0.175 0.000 2.468 326 I HA 0.285 4.453 4.170 -0.002 0.000 0.284 326 I C -0.435 175.578 176.117 -0.173 0.000 1.038 326 I CA -0.430 60.784 61.300 -0.144 0.000 1.083 326 I CB 1.575 39.507 38.000 -0.113 0.000 1.223 326 I HN 0.639 nan 8.210 nan 0.000 0.443 327 E N 5.005 125.120 120.200 -0.142 0.000 2.223 327 E HA 0.342 4.691 4.350 -0.002 0.000 0.282 327 E C -0.028 176.537 176.600 -0.057 0.000 1.046 327 E CA -0.096 56.243 56.400 -0.103 0.000 0.857 327 E CB 2.038 31.729 29.700 -0.014 0.000 1.055 327 E HN 0.443 nan 8.360 nan 0.000 0.409 328 R N 1.580 122.057 120.500 -0.038 0.000 2.548 328 R HA 0.349 4.688 4.340 -0.002 0.000 0.107 328 R C 0.525 176.833 176.300 0.014 0.000 1.296 328 R CA -0.055 56.028 56.100 -0.028 0.000 1.097 328 R CB 0.668 30.937 30.300 -0.053 0.000 0.937 328 R HN 0.303 nan 8.270 nan 0.000 0.400 329 R N -0.391 120.126 120.500 0.027 0.000 2.519 329 R HA 0.223 4.561 4.340 -0.002 0.000 0.375 329 R C 0.399 176.739 176.300 0.066 0.000 0.926 329 R CA 0.477 56.606 56.100 0.048 0.000 1.166 329 R CB 1.205 31.528 30.300 0.038 0.000 1.626 329 R HN 0.349 nan 8.270 nan 0.000 0.529 330 S N -0.175 115.569 115.700 0.073 0.000 2.631 330 S HA 0.195 4.664 4.470 -0.002 0.000 0.217 330 S C 0.644 175.299 174.600 0.092 0.000 0.958 330 S CA -0.185 58.063 58.200 0.080 0.000 0.920 330 S CB 0.261 63.513 63.200 0.086 0.000 0.776 330 S HN -0.029 nan 8.310 nan 0.000 0.517 331 V N 0.999 120.986 119.914 0.121 0.000 2.760 331 V HA 0.825 4.943 4.120 -0.002 0.000 0.309 331 V C -0.137 176.051 176.094 0.158 0.000 1.077 331 V CA -0.576 61.819 62.300 0.159 0.000 0.910 331 V CB 1.545 33.523 31.823 0.258 0.000 1.008 331 V HN 0.477 nan 8.190 nan 0.000 0.424 332 A N 2.661 125.587 122.820 0.176 0.000 2.387 332 A HA 0.813 5.132 4.320 -0.002 0.000 0.298 332 A C -0.747 176.925 177.584 0.148 0.000 1.165 332 A CA -0.722 51.397 52.037 0.135 0.000 0.814 332 A CB 0.911 19.973 19.000 0.104 0.000 1.357 332 A HN 0.723 nan 8.150 nan 0.000 0.443 333 D N 0.442 120.858 120.400 0.026 0.000 2.423 333 D HA 0.386 5.025 4.640 -0.002 0.000 0.238 333 D C 0.744 176.907 176.300 -0.229 0.000 1.142 333 D CA 1.057 55.011 54.000 -0.076 0.000 0.884 333 D CB 0.914 41.676 40.800 -0.064 0.000 1.199 333 D HN 0.693 nan 8.370 nan 0.000 0.438 334 G N 0.788 109.278 108.800 -0.517 0.000 2.557 334 G HA2 0.318 4.276 3.960 -0.002 0.000 0.292 334 G HA3 0.318 4.276 3.960 -0.002 0.000 0.292 334 G C -1.808 172.982 174.900 -0.184 0.000 1.237 334 G CA -0.895 43.759 45.100 -0.744 0.000 0.978 334 G HN 0.302 nan 8.290 nan 0.000 0.498 335 P HA 0.137 nan 4.420 nan 0.000 0.253 335 P C -0.127 177.066 177.300 -0.179 0.000 1.281 335 P CA 0.465 63.519 63.100 -0.077 0.000 0.792 335 P CB 0.010 31.649 31.700 -0.102 0.000 1.193 336 F N -1.409 118.547 119.950 0.011 0.000 2.798 336 F HA 0.342 4.867 4.527 -0.002 0.000 0.328 336 F C 2.273 178.151 175.800 0.129 0.000 1.098 336 F CA -0.489 57.580 58.000 0.114 0.000 1.172 336 F CB -0.054 38.955 39.000 0.014 0.000 1.072 336 F HN -0.252 nan 8.300 nan 0.000 0.555 337 R N 1.040 121.632 120.500 0.153 0.000 2.112 337 R HA -0.194 4.145 4.340 -0.002 0.000 0.242 337 R C 1.114 177.429 176.300 0.025 0.000 1.137 337 R CA 2.316 58.445 56.100 0.050 0.000 0.944 337 R CB -0.358 29.925 30.300 -0.029 0.000 0.857 337 R HN 0.213 nan 8.270 nan 0.000 0.435 338 D N -0.720 119.654 120.400 -0.043 0.000 2.312 338 D HA -0.127 4.512 4.640 -0.002 0.000 0.211 338 D C 0.067 176.242 176.300 -0.207 0.000 0.964 338 D CA 0.929 54.820 54.000 -0.181 0.000 0.877 338 D CB -0.066 40.537 40.800 -0.330 0.000 0.924 338 D HN 0.301 nan 8.370 nan 0.000 0.515 339 Y N 1.265 121.571 120.300 0.011 0.000 2.736 339 Y HA 0.341 4.890 4.550 -0.002 0.000 0.339 339 Y C 0.813 176.742 175.900 0.047 0.000 1.301 339 Y CA -0.152 57.968 58.100 0.034 0.000 1.676 339 Y CB -0.113 38.385 38.460 0.063 0.000 1.725 339 Y HN -0.322 nan 8.280 nan 0.000 0.466 340 R N 0.000 120.566 120.500 0.109 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.145 56.100 0.076 0.000 0.921 340 R CB 0.000 30.332 30.300 0.053 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535