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 2e3d_1_B DATA FIRST_RESID 5 DATA SEQUENCE NTKVKKAVIP VAGLGTRMLP ATKAIPKEML PLVDKPLIQY VVNECIAAGI DATA SEQUENCE TEIVLVTHSS KNSIENHFDT SFELEAMLEK XXXRQLLDEV QSICPPHVTI DATA SEQUENCE MQVRQGXXKG LGHAVLCAHP VVGDEPVAVI LPDVILDEYE SDLSQDNLAE DATA SEQUENCE MIRRFDETGH SQIMVEPVAD VTAYGVVDCK GVELAPGESV PMVGVVEKPK DATA SEQUENCE ADVAPSNLAI VGRYVLSADI WPLLAKTXXX XXXXXQLTDA IDMLIEKETV DATA SEQUENCE EAYHMKGKSH DCGNKLGYMQ AFVEYGIRHN TLGTEFKAWL EEEM 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.536 175.510 0.043 0.000 1.280 5 N CA 0.000 53.068 53.050 0.030 0.000 0.885 5 N CB 0.000 38.505 38.487 0.030 0.000 1.341 6 T N 0.727 115.314 114.554 0.055 0.000 2.885 6 T HA 0.443 4.793 4.350 -0.001 0.000 0.285 6 T C 0.367 175.124 174.700 0.094 0.000 1.019 6 T CA -0.198 61.954 62.100 0.086 0.000 1.010 6 T CB 1.184 70.105 68.868 0.088 0.000 1.022 6 T HN 0.195 nan 8.240 nan 0.000 0.466 7 K N 2.334 122.818 120.400 0.140 0.000 2.486 7 K HA 0.156 4.475 4.320 -0.001 0.000 0.194 7 K C 0.460 177.120 176.600 0.099 0.000 1.033 7 K CA 0.256 56.621 56.287 0.131 0.000 1.004 7 K CB -0.349 32.265 32.500 0.190 0.000 0.798 7 K HN 0.505 nan 8.250 nan 0.000 0.495 8 V N 2.545 122.506 119.914 0.079 0.000 2.276 8 V HA 0.122 4.242 4.120 -0.001 0.000 0.249 8 V C 1.084 177.188 176.094 0.017 0.000 1.160 8 V CA 0.029 62.334 62.300 0.009 0.000 1.042 8 V CB 0.331 32.124 31.823 -0.050 0.000 1.224 8 V HN 0.098 nan 8.190 nan 0.000 0.496 9 K N 2.209 122.623 120.400 0.023 0.000 2.276 9 K HA 0.216 4.536 4.320 -0.001 0.000 0.198 9 K C 0.542 177.146 176.600 0.007 0.000 1.052 9 K CA 0.367 56.665 56.287 0.017 0.000 0.984 9 K CB 0.558 33.070 32.500 0.020 0.000 0.836 9 K HN 0.413 nan 8.250 nan 0.000 0.490 10 K N 0.822 121.231 120.400 0.016 0.000 2.207 10 K HA 0.462 4.781 4.320 -0.001 0.000 0.255 10 K C -1.261 175.346 176.600 0.012 0.000 0.941 10 K CA -0.527 55.769 56.287 0.014 0.000 0.825 10 K CB 2.067 34.587 32.500 0.034 0.000 1.119 10 K HN -0.016 nan 8.250 nan 0.000 0.430 11 A N 2.424 125.243 122.820 -0.002 0.000 2.287 11 A HA 0.461 4.780 4.320 -0.001 0.000 0.317 11 A C -0.784 176.803 177.584 0.005 0.000 1.220 11 A CA -0.661 51.374 52.037 -0.003 0.000 0.835 11 A CB 0.882 19.870 19.000 -0.019 0.000 1.180 11 A HN 0.437 nan 8.150 nan 0.000 0.500 12 V N 4.441 124.368 119.914 0.023 0.000 2.370 12 V HA 0.350 4.470 4.120 -0.001 0.000 0.279 12 V C -0.254 175.851 176.094 0.019 0.000 1.029 12 V CA -0.056 62.263 62.300 0.031 0.000 0.870 12 V CB 1.019 32.876 31.823 0.058 0.000 0.984 12 V HN 0.726 nan 8.190 nan 0.000 0.451 13 I N 7.801 128.380 120.570 0.015 0.000 2.390 13 I HA 0.367 4.536 4.170 -0.001 0.000 0.283 13 I C -2.519 173.613 176.117 0.025 0.000 1.016 13 I CA -2.013 59.300 61.300 0.021 0.000 1.151 13 I CB 2.279 40.286 38.000 0.013 0.000 1.293 13 I HN 0.400 nan 8.210 nan 0.000 0.458 14 P HA 0.146 nan 4.420 nan 0.000 0.282 14 P C -0.319 177.003 177.300 0.035 0.000 1.262 14 P CA -0.198 62.920 63.100 0.029 0.000 0.773 14 P CB 1.109 32.824 31.700 0.025 0.000 0.879 15 V N 4.061 123.999 119.914 0.039 0.000 2.432 15 V HA 0.324 4.444 4.120 -0.001 0.000 0.271 15 V C 0.830 176.940 176.094 0.026 0.000 1.046 15 V CA -0.640 61.681 62.300 0.034 0.000 0.945 15 V CB 0.540 32.387 31.823 0.040 0.000 0.992 15 V HN 0.708 nan 8.190 nan 0.000 0.471 16 A N 4.769 127.595 122.820 0.010 0.000 2.603 16 A HA 0.273 4.593 4.320 -0.001 0.000 0.235 16 A C 1.564 179.133 177.584 -0.025 0.000 1.035 16 A CA 0.770 52.806 52.037 -0.002 0.000 0.755 16 A CB -0.016 18.973 19.000 -0.019 0.000 0.954 16 A HN 1.132 nan 8.150 nan 0.000 0.511 17 G N 1.586 110.387 108.800 0.002 0.000 2.464 17 G HA2 0.277 4.237 3.960 -0.001 0.000 0.214 17 G HA3 0.277 4.237 3.960 -0.001 0.000 0.214 17 G C 0.202 175.043 174.900 -0.099 0.000 1.218 17 G CA 1.314 46.413 45.100 -0.001 0.000 0.794 17 G HN 1.089 nan 8.290 nan 0.000 0.542 18 L N -1.046 120.151 121.223 -0.043 0.000 2.439 18 L HA 0.688 5.028 4.340 -0.001 0.000 0.270 18 L C -0.023 176.827 176.870 -0.033 0.000 0.972 18 L CA -1.354 53.456 54.840 -0.051 0.000 0.836 18 L CB 1.287 43.330 42.059 -0.026 0.000 1.255 18 L HN 0.041 nan 8.230 nan 0.000 0.404 19 G N 0.244 109.017 108.800 -0.045 0.000 2.977 19 G HA2 0.354 4.313 3.960 -0.001 0.000 0.306 19 G HA3 0.354 4.313 3.960 -0.001 0.000 0.306 19 G C 0.969 175.849 174.900 -0.035 0.000 0.885 19 G CA 0.380 45.458 45.100 -0.038 0.000 1.649 19 G HN 0.917 nan 8.290 nan 0.000 0.514 20 T N 0.135 114.676 114.554 -0.021 0.000 2.881 20 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 20 T C 2.127 176.819 174.700 -0.014 0.000 1.068 20 T CA 0.737 62.827 62.100 -0.016 0.000 1.131 20 T CB -0.131 68.732 68.868 -0.008 0.000 0.871 20 T HN 0.398 nan 8.240 nan 0.000 0.479 21 R N -0.032 120.461 120.500 -0.012 0.000 2.285 21 R HA 0.203 4.542 4.340 -0.001 0.000 0.213 21 R C 1.443 177.738 176.300 -0.010 0.000 1.068 21 R CA 0.758 56.855 56.100 -0.005 0.000 1.004 21 R CB -0.089 30.213 30.300 0.002 0.000 0.873 21 R HN 0.409 nan 8.270 nan 0.000 0.467 22 M N 0.478 120.061 119.600 -0.028 0.000 2.404 22 M HA 0.180 4.660 4.480 -0.001 0.000 0.271 22 M C -0.153 176.122 176.300 -0.041 0.000 1.128 22 M CA 0.016 55.289 55.300 -0.044 0.000 0.982 22 M CB 0.074 32.616 32.600 -0.097 0.000 1.445 22 M HN 0.005 nan 8.290 nan 0.000 0.495 23 L N 2.817 124.024 121.223 -0.027 0.000 2.461 23 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 23 L C -0.998 175.864 176.870 -0.015 0.000 1.197 23 L CA -0.770 54.057 54.840 -0.023 0.000 0.836 23 L CB 0.118 42.168 42.059 -0.016 0.000 1.105 23 L HN 0.044 nan 8.230 nan 0.000 0.477 24 P HA 0.144 nan 4.420 nan 0.000 0.268 24 P C 0.753 178.038 177.300 -0.026 0.000 1.329 24 P CA 0.009 63.098 63.100 -0.018 0.000 0.899 24 P CB 0.627 32.320 31.700 -0.012 0.000 1.378 25 A N 1.019 123.819 122.820 -0.033 0.000 1.940 25 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 25 A C 1.780 179.331 177.584 -0.055 0.000 1.176 25 A CA 2.227 54.238 52.037 -0.042 0.000 0.631 25 A CB -1.605 17.360 19.000 -0.059 0.000 0.814 25 A HN 0.346 nan 8.150 nan 0.000 0.446 26 T N -2.631 111.885 114.554 -0.063 0.000 3.251 26 T HA 0.267 4.616 4.350 -0.001 0.000 0.259 26 T C 1.096 175.764 174.700 -0.053 0.000 0.998 26 T CA 0.395 62.453 62.100 -0.069 0.000 0.905 26 T CB 0.335 69.154 68.868 -0.081 0.000 1.067 26 T HN 0.555 nan 8.240 nan 0.000 0.569 27 K N 1.516 121.893 120.400 -0.039 0.000 2.155 27 K HA 0.172 4.492 4.320 -0.001 0.000 0.203 27 K C 1.716 178.298 176.600 -0.029 0.000 1.052 27 K CA 1.061 57.331 56.287 -0.029 0.000 0.948 27 K CB -0.148 32.341 32.500 -0.018 0.000 0.728 27 K HN 0.392 nan 8.250 nan 0.000 0.448 28 A N 0.796 123.599 122.820 -0.029 0.000 2.603 28 A HA 0.282 4.601 4.320 -0.001 0.000 0.277 28 A C -0.013 177.553 177.584 -0.030 0.000 1.158 28 A CA -0.563 51.460 52.037 -0.024 0.000 0.962 28 A CB 0.116 19.108 19.000 -0.012 0.000 1.189 28 A HN 0.377 nan 8.150 nan 0.000 0.552 29 I N -3.303 117.241 120.570 -0.043 0.000 2.686 29 I HA 0.717 4.887 4.170 -0.001 0.000 0.295 29 I C -3.353 172.724 176.117 -0.066 0.000 1.114 29 I CA -2.657 58.615 61.300 -0.047 0.000 1.038 29 I CB 1.831 39.808 38.000 -0.039 0.000 1.238 29 I HN -0.209 nan 8.210 nan 0.000 0.420 30 P HA 0.183 nan 4.420 nan 0.000 0.269 30 P C -0.114 177.135 177.300 -0.086 0.000 1.209 30 P CA -0.410 62.641 63.100 -0.082 0.000 0.776 30 P CB 0.524 32.186 31.700 -0.064 0.000 0.876 31 K N 1.511 121.856 120.400 -0.092 0.000 2.280 31 K HA -0.155 4.165 4.320 -0.001 0.000 0.202 31 K C 0.795 177.334 176.600 -0.101 0.000 1.047 31 K CA 1.540 57.757 56.287 -0.116 0.000 0.942 31 K CB -0.325 32.113 32.500 -0.104 0.000 0.739 31 K HN 0.282 nan 8.250 nan 0.000 0.457 32 E N 0.337 120.501 120.200 -0.060 0.000 2.418 32 E HA 0.015 4.365 4.350 -0.001 0.000 0.197 32 E C 1.312 177.881 176.600 -0.052 0.000 1.026 32 E CA 0.711 57.094 56.400 -0.029 0.000 0.862 32 E CB 0.104 29.807 29.700 0.006 0.000 0.799 32 E HN 0.271 nan 8.360 nan 0.000 0.518 33 M N -0.076 119.477 119.600 -0.079 0.000 2.333 33 M HA 0.194 4.674 4.480 -0.001 0.000 0.257 33 M C 0.005 176.255 176.300 -0.084 0.000 1.078 33 M CA 0.006 55.242 55.300 -0.106 0.000 1.005 33 M CB -0.067 32.474 32.600 -0.098 0.000 1.444 33 M HN 0.023 nan 8.290 nan 0.000 0.496 34 L N 3.780 124.945 121.223 -0.095 0.000 2.490 34 L HA 0.105 4.444 4.340 -0.001 0.000 0.274 34 L C -1.890 175.004 176.870 0.040 0.000 1.201 34 L CA -0.991 53.792 54.840 -0.096 0.000 0.869 34 L CB 0.126 41.975 42.059 -0.349 0.000 1.123 34 L HN -0.044 nan 8.230 nan 0.000 0.484 35 P HA 0.266 nan 4.420 nan 0.000 0.293 35 P C -1.133 176.375 177.300 0.347 0.000 1.291 35 P CA -0.594 62.638 63.100 0.221 0.000 0.867 35 P CB 1.511 33.320 31.700 0.182 0.000 1.074 36 L N 3.941 125.227 121.223 0.105 0.000 2.287 36 L HA 0.193 4.533 4.340 -0.001 0.000 0.280 36 L C 1.118 177.795 176.870 -0.321 0.000 1.055 36 L CA -0.382 54.334 54.840 -0.207 0.000 0.863 36 L CB 0.194 41.868 42.059 -0.642 0.000 1.245 36 L HN 0.330 nan 8.230 nan 0.000 0.432 37 V N 1.281 120.700 119.914 -0.825 0.000 0.678 37 V HA -0.437 3.682 4.120 -0.001 0.000 0.092 37 V C 0.805 176.792 176.094 -0.178 0.000 0.982 37 V CA 2.037 63.916 62.300 -0.700 0.000 3.140 37 V CB -0.940 30.606 31.823 -0.463 0.000 0.304 37 V HN 1.043 nan 8.190 nan 0.000 0.269 38 D N 0.676 121.048 120.400 -0.046 0.000 2.535 38 D HA 0.389 5.029 4.640 -0.001 0.000 0.229 38 D C -0.060 176.264 176.300 0.040 0.000 1.238 38 D CA -0.030 53.981 54.000 0.018 0.000 0.824 38 D CB 0.347 41.167 40.800 0.035 0.000 1.045 38 D HN 0.743 nan 8.370 nan 0.000 0.500 39 K N 0.537 120.976 120.400 0.065 0.000 2.477 39 K HA 0.512 4.831 4.320 -0.001 0.000 0.255 39 K C -2.943 173.712 176.600 0.092 0.000 0.952 39 K CA -1.979 54.318 56.287 0.016 0.000 0.826 39 K CB 2.951 35.347 32.500 -0.175 0.000 1.331 39 K HN -0.153 nan 8.250 nan 0.000 0.437 40 P HA 0.135 nan 4.420 nan 0.000 0.277 40 P C 0.611 177.971 177.300 0.099 0.000 1.240 40 P CA -0.380 62.680 63.100 -0.067 0.000 0.798 40 P CB 0.720 32.205 31.700 -0.358 0.000 0.979 41 L N 1.797 123.072 121.223 0.088 0.000 2.051 41 L HA -0.228 4.112 4.340 -0.001 0.000 0.214 41 L C 2.325 179.310 176.870 0.192 0.000 1.076 41 L CA 1.505 56.428 54.840 0.137 0.000 0.758 41 L CB -0.901 41.181 42.059 0.038 0.000 0.890 41 L HN 0.335 nan 8.230 nan 0.000 0.433 42 I N -0.005 120.632 120.570 0.112 0.000 2.567 42 I HA -0.285 3.885 4.170 -0.001 0.000 0.257 42 I C 2.525 178.832 176.117 0.315 0.000 1.184 42 I CA 1.364 62.779 61.300 0.192 0.000 1.451 42 I CB -0.419 37.707 38.000 0.211 0.000 1.089 42 I HN 0.320 nan 8.210 nan 0.000 0.441 43 Q N -0.960 118.947 119.800 0.179 0.000 2.172 43 Q HA -0.216 4.124 4.340 -0.001 0.000 0.200 43 Q C 2.020 178.051 176.000 0.053 0.000 0.964 43 Q CA 1.526 57.431 55.803 0.170 0.000 0.855 43 Q CB -0.242 28.468 28.738 -0.046 0.000 0.918 43 Q HN 0.588 nan 8.270 nan 0.000 0.444 44 Y N -0.669 119.659 120.300 0.047 0.000 2.200 44 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 44 Y C 2.274 178.200 175.900 0.042 0.000 1.137 44 Y CA 0.974 59.084 58.100 0.017 0.000 1.163 44 Y CB -0.063 38.368 38.460 -0.047 0.000 0.988 44 Y HN -0.033 nan 8.280 nan 0.000 0.518 45 V N -1.148 118.903 119.914 0.227 0.000 2.427 45 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 45 V C 2.129 178.271 176.094 0.080 0.000 1.051 45 V CA 1.408 63.791 62.300 0.139 0.000 1.048 45 V CB -0.613 31.282 31.823 0.120 0.000 0.666 45 V HN 0.231 nan 8.190 nan 0.000 0.456 46 V N 0.436 120.399 119.914 0.081 0.000 2.379 46 V HA -0.176 3.944 4.120 -0.001 0.000 0.245 46 V C 2.274 178.365 176.094 -0.006 0.000 1.044 46 V CA 1.838 64.124 62.300 -0.022 0.000 1.036 46 V CB -0.705 31.027 31.823 -0.152 0.000 0.664 46 V HN 0.556 nan 8.190 nan 0.000 0.453 47 N N 0.043 118.766 118.700 0.038 0.000 2.309 47 N HA -0.168 4.572 4.740 -0.001 0.000 0.182 47 N C 1.864 177.388 175.510 0.022 0.000 1.018 47 N CA 1.319 54.380 53.050 0.018 0.000 0.876 47 N CB -0.178 38.311 38.487 0.003 0.000 0.972 47 N HN 0.702 nan 8.380 nan 0.000 0.434 48 E N 0.267 120.494 120.200 0.045 0.000 2.072 48 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 48 E C 1.600 178.211 176.600 0.017 0.000 0.985 48 E CA 0.898 57.325 56.400 0.044 0.000 0.801 48 E CB -0.061 29.682 29.700 0.072 0.000 0.750 48 E HN 0.224 nan 8.360 nan 0.000 0.452 49 C N 0.550 119.852 119.300 0.004 0.000 2.429 49 C HA -0.079 4.381 4.460 -0.001 0.000 0.277 49 C C 2.622 177.600 174.990 -0.020 0.000 1.262 49 C CA 0.555 59.564 59.018 -0.015 0.000 1.733 49 C CB -0.853 26.865 27.740 -0.036 0.000 2.010 49 C HN 0.504 nan 8.230 nan 0.000 0.483 50 I N 1.362 121.916 120.570 -0.027 0.000 2.252 50 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 50 I C 2.744 178.866 176.117 0.009 0.000 1.102 50 I CA 1.548 62.833 61.300 -0.025 0.000 1.385 50 I CB -0.621 37.356 38.000 -0.037 0.000 1.064 50 I HN 0.255 nan 8.210 nan 0.000 0.414 51 A N 0.791 123.618 122.820 0.011 0.000 2.024 51 A HA -0.121 4.199 4.320 -0.001 0.000 0.220 51 A C 2.314 179.908 177.584 0.016 0.000 1.164 51 A CA 1.758 53.805 52.037 0.018 0.000 0.643 51 A CB -0.631 18.378 19.000 0.015 0.000 0.806 51 A HN 0.451 nan 8.150 nan 0.000 0.451 52 A N -2.064 120.761 122.820 0.008 0.000 2.238 52 A HA 0.423 4.743 4.320 -0.001 0.000 0.208 52 A C 1.759 179.348 177.584 0.008 0.000 1.177 52 A CA 1.147 53.185 52.037 0.002 0.000 0.804 52 A CB -0.847 18.146 19.000 -0.011 0.000 0.823 52 A HN 1.825 nan 8.150 nan 0.000 0.482 53 G N -1.174 107.636 108.800 0.018 0.000 2.194 53 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.236 53 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.236 53 G C 0.147 175.059 174.900 0.019 0.000 0.987 53 G CA 0.122 45.237 45.100 0.026 0.000 0.635 53 G HN 0.411 nan 8.290 nan 0.000 0.520 54 I N 2.138 122.707 120.570 -0.002 0.000 2.441 54 I HA 0.411 4.581 4.170 -0.001 0.000 0.287 54 I C 1.768 177.861 176.117 -0.041 0.000 1.049 54 I CA 0.916 62.206 61.300 -0.017 0.000 1.381 54 I CB 1.595 39.579 38.000 -0.027 0.000 1.409 54 I HN 0.257 nan 8.210 nan 0.000 0.523 55 T N 0.609 115.138 114.554 -0.041 0.000 2.975 55 T HA 0.314 4.663 4.350 -0.001 0.000 0.257 55 T C 0.314 174.964 174.700 -0.084 0.000 1.003 55 T CA -0.248 61.805 62.100 -0.078 0.000 0.932 55 T CB 0.005 68.864 68.868 -0.016 0.000 1.087 55 T HN 0.449 nan 8.240 nan 0.000 0.512 56 E N 0.848 121.012 120.200 -0.060 0.000 2.191 56 E HA 0.642 4.991 4.350 -0.001 0.000 0.263 56 E C -1.383 175.180 176.600 -0.063 0.000 0.881 56 E CA -0.452 55.913 56.400 -0.058 0.000 0.757 56 E CB 2.224 31.903 29.700 -0.034 0.000 1.147 56 E HN 0.352 nan 8.360 nan 0.000 0.414 57 I N 3.094 123.613 120.570 -0.085 0.000 2.382 57 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 57 I C -0.909 175.168 176.117 -0.067 0.000 1.002 57 I CA -1.013 60.234 61.300 -0.089 0.000 1.135 57 I CB 1.638 39.545 38.000 -0.156 0.000 1.288 57 I HN 0.238 nan 8.210 nan 0.000 0.448 58 V N 7.516 127.409 119.914 -0.035 0.000 2.318 58 V HA 0.333 4.452 4.120 -0.001 0.000 0.271 58 V C 0.204 176.291 176.094 -0.010 0.000 1.030 58 V CA -0.507 61.782 62.300 -0.018 0.000 0.844 58 V CB 1.075 32.901 31.823 0.005 0.000 1.015 58 V HN 0.497 nan 8.190 nan 0.000 0.460 59 L N 5.316 126.532 121.223 -0.011 0.000 2.290 59 L HA 0.423 4.762 4.340 -0.001 0.000 0.284 59 L C -0.248 176.633 176.870 0.018 0.000 1.078 59 L CA -0.416 54.428 54.840 0.006 0.000 0.815 59 L CB 1.622 43.689 42.059 0.015 0.000 1.162 59 L HN 0.387 nan 8.230 nan 0.000 0.435 60 V N 3.294 123.223 119.914 0.024 0.000 2.277 60 V HA 0.266 4.386 4.120 -0.001 0.000 0.269 60 V C 0.349 176.470 176.094 0.045 0.000 1.036 60 V CA -0.194 62.121 62.300 0.025 0.000 0.821 60 V CB 0.962 32.793 31.823 0.013 0.000 1.052 60 V HN 0.813 nan 8.190 nan 0.000 0.462 61 T N 2.825 117.413 114.554 0.057 0.000 2.844 61 T HA 0.569 4.918 4.350 -0.001 0.000 0.274 61 T C -0.974 173.813 174.700 0.144 0.000 0.991 61 T CA -0.296 61.860 62.100 0.094 0.000 0.983 61 T CB 1.453 70.372 68.868 0.085 0.000 1.310 61 T HN 0.825 nan 8.240 nan 0.000 0.596 62 H N -0.763 118.322 119.070 0.025 0.000 2.960 62 H HA 0.416 4.971 4.556 -0.001 0.000 0.338 62 H C 1.121 176.462 175.328 0.021 0.000 1.261 62 H CA 0.151 56.214 56.048 0.025 0.000 1.136 62 H CB 1.303 31.080 29.762 0.025 0.000 1.875 62 H HN 0.572 nan 8.280 nan 0.000 0.550 63 S N 0.690 116.362 115.700 -0.047 0.000 2.382 63 S HA -0.173 4.296 4.470 -0.001 0.000 0.228 63 S C 1.547 176.310 174.600 0.271 0.000 1.027 63 S CA 1.311 59.553 58.200 0.070 0.000 0.991 63 S CB -0.519 62.614 63.200 -0.113 0.000 0.823 63 S HN 0.592 nan 8.310 nan 0.000 0.469 64 S N 0.776 116.842 115.700 0.609 0.000 2.671 64 S HA 0.263 4.732 4.470 -0.001 0.000 0.220 64 S C 0.950 175.597 174.600 0.078 0.000 0.951 64 S CA -0.556 57.782 58.200 0.229 0.000 0.932 64 S CB -0.162 63.141 63.200 0.171 0.000 0.777 64 S HN 0.342 nan 8.310 nan 0.000 0.508 65 K N 1.136 121.607 120.400 0.119 0.000 2.410 65 K HA 0.243 4.563 4.320 -0.001 0.000 0.200 65 K C 0.706 177.342 176.600 0.060 0.000 1.023 65 K CA -0.185 56.132 56.287 0.050 0.000 1.149 65 K CB -0.307 32.217 32.500 0.040 0.000 0.859 65 K HN 0.228 nan 8.250 nan 0.000 0.514 66 N N 2.096 120.835 118.700 0.065 0.000 2.184 66 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 66 N C 1.550 177.096 175.510 0.061 0.000 1.011 66 N CA 1.868 54.954 53.050 0.061 0.000 0.867 66 N CB -0.117 38.401 38.487 0.052 0.000 0.993 66 N HN 0.284 nan 8.380 nan 0.000 0.433 67 S N -0.508 115.219 115.700 0.046 0.000 2.419 67 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 67 S C 2.058 176.694 174.600 0.060 0.000 1.019 67 S CA 0.744 58.969 58.200 0.042 0.000 0.982 67 S CB -0.522 62.688 63.200 0.018 0.000 0.789 67 S HN 0.354 nan 8.310 nan 0.000 0.490 68 I N 2.474 123.089 120.570 0.074 0.000 2.252 68 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 68 I C 2.769 179.033 176.117 0.245 0.000 1.102 68 I CA 1.489 62.864 61.300 0.126 0.000 1.385 68 I CB -0.388 37.699 38.000 0.143 0.000 1.064 68 I HN 0.403 nan 8.210 nan 0.000 0.414 69 E N 0.701 121.019 120.200 0.196 0.000 2.106 69 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 69 E C 1.521 178.230 176.600 0.181 0.000 0.984 69 E CA 0.974 57.504 56.400 0.216 0.000 0.806 69 E CB -0.447 29.330 29.700 0.130 0.000 0.750 69 E HN 0.526 nan 8.360 nan 0.000 0.458 70 N N 0.910 119.679 118.700 0.115 0.000 2.331 70 N HA -0.137 4.602 4.740 -0.001 0.000 0.180 70 N C 1.707 177.234 175.510 0.028 0.000 1.019 70 N CA 0.905 53.997 53.050 0.070 0.000 0.881 70 N CB -0.435 38.083 38.487 0.051 0.000 0.972 70 N HN 0.328 nan 8.380 nan 0.000 0.435 71 H N -0.247 118.763 119.070 -0.098 0.000 2.387 71 H HA -0.024 4.532 4.556 -0.001 0.000 0.299 71 H C 1.259 176.374 175.328 -0.355 0.000 1.099 71 H CA 1.656 57.532 56.048 -0.286 0.000 1.315 71 H CB -0.210 29.229 29.762 -0.539 0.000 1.380 71 H HN 0.171 nan 8.280 nan 0.000 0.513 72 F N -0.647 119.304 119.950 0.000 0.000 2.698 72 F HA 0.097 4.623 4.527 -0.001 0.000 0.295 72 F C 1.296 177.063 175.800 -0.055 0.000 1.124 72 F CA 0.118 58.090 58.000 -0.047 0.000 1.426 72 F CB 0.165 39.179 39.000 0.022 0.000 1.120 72 F HN 0.143 nan 8.300 nan 0.000 0.583 73 D N 0.230 120.695 120.400 0.107 0.000 2.451 73 D HA 0.092 4.731 4.640 -0.001 0.000 0.259 73 D C 0.120 176.429 176.300 0.015 0.000 1.201 73 D CA -0.130 53.908 54.000 0.065 0.000 1.028 73 D CB 0.897 41.739 40.800 0.069 0.000 1.095 73 D HN -0.021 nan 8.370 nan 0.000 0.539 74 T N -1.278 113.291 114.554 0.025 0.000 2.856 74 T HA 0.499 4.849 4.350 -0.001 0.000 0.292 74 T C -0.207 174.517 174.700 0.039 0.000 0.980 74 T CA -0.721 61.387 62.100 0.014 0.000 1.091 74 T CB 0.653 69.519 68.868 -0.002 0.000 0.936 74 T HN 0.117 nan 8.240 nan 0.000 0.503 75 S N 3.088 118.800 115.700 0.020 0.000 2.516 75 S HA 0.291 4.760 4.470 -0.001 0.000 0.268 75 S C 0.436 175.089 174.600 0.088 0.000 1.251 75 S CA -0.863 57.370 58.200 0.055 0.000 1.153 75 S CB -0.091 63.116 63.200 0.012 0.000 1.009 75 S HN 0.718 nan 8.310 nan 0.000 0.479 76 F N 3.165 123.106 119.950 -0.014 0.000 2.037 76 F HA -0.330 4.197 4.527 -0.000 0.000 0.296 76 F C 2.512 178.306 175.800 -0.011 0.000 1.132 76 F CA 2.532 60.526 58.000 -0.011 0.000 1.211 76 F CB -0.048 38.949 39.000 -0.007 0.000 0.951 76 F HN 0.646 nan 8.300 nan 0.000 0.503 77 E N -0.025 120.406 120.200 0.384 0.000 2.085 77 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 77 E C 2.123 178.777 176.600 0.091 0.000 0.994 77 E CA 1.487 58.022 56.400 0.224 0.000 0.801 77 E CB -0.410 29.379 29.700 0.148 0.000 0.743 77 E HN 0.425 nan 8.360 nan 0.000 0.453 78 L N 1.449 122.709 121.223 0.062 0.000 1.989 78 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 78 L C 1.873 178.736 176.870 -0.012 0.000 1.071 78 L CA 2.108 56.959 54.840 0.017 0.000 0.749 78 L CB -0.717 41.345 42.059 0.005 0.000 0.890 78 L HN 0.156 nan 8.230 nan 0.000 0.431 79 E N -0.096 120.082 120.200 -0.036 0.000 2.110 79 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 79 E C 2.168 178.719 176.600 -0.082 0.000 0.988 79 E CA 1.057 57.413 56.400 -0.074 0.000 0.804 79 E CB -0.326 29.305 29.700 -0.115 0.000 0.745 79 E HN 0.699 nan 8.360 nan 0.000 0.458 80 A N 1.353 124.122 122.820 -0.085 0.000 1.865 80 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 80 A C 2.114 179.681 177.584 -0.029 0.000 1.191 80 A CA 1.542 53.539 52.037 -0.067 0.000 0.623 80 A CB -0.376 18.617 19.000 -0.012 0.000 0.826 80 A HN 0.117 nan 8.150 nan 0.000 0.444 81 M N -0.417 119.179 119.600 -0.008 0.000 2.149 81 M HA -0.055 4.424 4.480 -0.001 0.000 0.261 81 M C 2.057 178.349 176.300 -0.013 0.000 1.064 81 M CA 1.060 56.358 55.300 -0.003 0.000 1.102 81 M CB -1.437 31.166 32.600 0.005 0.000 1.369 81 M HN 0.397 nan 8.290 nan 0.000 0.408 82 L N -0.620 120.590 121.223 -0.022 0.000 2.083 82 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 82 L C 2.577 179.431 176.870 -0.028 0.000 1.083 82 L CA 1.335 56.160 54.840 -0.026 0.000 0.752 82 L CB -0.615 41.424 42.059 -0.034 0.000 0.899 82 L HN 0.388 nan 8.230 nan 0.000 0.433 83 E N 0.993 121.172 120.200 -0.035 0.000 2.051 83 E HA -0.107 4.243 4.350 -0.001 0.000 0.189 83 E C 0.838 177.424 176.600 -0.024 0.000 0.979 83 E CA 0.556 56.935 56.400 -0.034 0.000 0.803 83 E CB 0.290 29.962 29.700 -0.047 0.000 0.761 83 E HN 0.387 nan 8.360 nan 0.000 0.451 89 Q N 1.482 121.274 119.800 -0.014 0.000 2.014 89 Q HA -0.184 4.155 4.340 -0.001 0.000 0.207 89 Q C 2.116 178.105 176.000 -0.017 0.000 0.993 89 Q CA 1.775 57.570 55.803 -0.013 0.000 0.850 89 Q CB -0.350 28.384 28.738 -0.007 0.000 0.916 89 Q HN 0.375 nan 8.270 nan 0.000 0.417 90 L N 0.337 121.551 121.223 -0.016 0.000 2.043 90 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 90 L C 2.563 179.415 176.870 -0.031 0.000 1.075 90 L CA 0.814 55.642 54.840 -0.020 0.000 0.752 90 L CB -0.609 41.441 42.059 -0.016 0.000 0.891 90 L HN 0.186 nan 8.230 nan 0.000 0.432 91 L N -0.211 120.994 121.223 -0.030 0.000 2.046 91 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 91 L C 2.182 179.027 176.870 -0.040 0.000 1.077 91 L CA 1.859 56.676 54.840 -0.039 0.000 0.747 91 L CB -0.753 41.283 42.059 -0.038 0.000 0.896 91 L HN 0.212 nan 8.230 nan 0.000 0.432 92 D N -0.566 119.814 120.400 -0.033 0.000 2.104 92 D HA -0.220 4.420 4.640 -0.001 0.000 0.194 92 D C 2.006 178.285 176.300 -0.035 0.000 0.994 92 D CA 1.309 55.291 54.000 -0.030 0.000 0.830 92 D CB 0.182 40.968 40.800 -0.023 0.000 0.959 92 D HN 0.504 nan 8.370 nan 0.000 0.452 93 E N -0.033 120.145 120.200 -0.036 0.000 2.005 93 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 93 E C 2.326 178.888 176.600 -0.064 0.000 1.010 93 E CA 1.817 58.191 56.400 -0.043 0.000 0.825 93 E CB -0.040 29.639 29.700 -0.036 0.000 0.769 93 E HN 0.201 nan 8.360 nan 0.000 0.456 94 V N -0.763 119.107 119.914 -0.073 0.000 2.636 94 V HA -0.286 3.833 4.120 -0.001 0.000 0.258 94 V C 1.472 177.502 176.094 -0.106 0.000 1.092 94 V CA 2.026 64.261 62.300 -0.108 0.000 1.110 94 V CB -0.688 31.077 31.823 -0.097 0.000 0.685 94 V HN 0.250 nan 8.190 nan 0.000 0.481 95 Q N 0.055 119.813 119.800 -0.071 0.000 2.282 95 Q HA 0.249 4.589 4.340 -0.001 0.000 0.206 95 Q C 1.943 177.921 176.000 -0.037 0.000 0.878 95 Q CA 0.606 56.376 55.803 -0.055 0.000 0.944 95 Q CB 0.534 29.244 28.738 -0.046 0.000 1.100 95 Q HN 0.636 nan 8.270 nan 0.000 0.509 96 S N 0.158 115.834 115.700 -0.040 0.000 2.575 96 S HA 0.131 4.601 4.470 -0.001 0.000 0.215 96 S C 1.528 176.119 174.600 -0.016 0.000 0.966 96 S CA -0.009 58.178 58.200 -0.021 0.000 0.911 96 S CB 0.135 63.322 63.200 -0.021 0.000 0.780 96 S HN 0.281 nan 8.310 nan 0.000 0.514 97 I N 0.561 121.105 120.570 -0.043 0.000 2.163 97 I HA -0.148 4.022 4.170 -0.001 0.000 0.243 97 I C 1.241 177.419 176.117 0.100 0.000 1.085 97 I CA 0.811 62.094 61.300 -0.027 0.000 1.347 97 I CB 0.003 37.879 38.000 -0.208 0.000 1.044 97 I HN 0.316 nan 8.210 nan 0.000 0.408 98 C N 1.885 121.246 119.300 0.101 0.000 2.298 98 C HA 0.461 4.921 4.460 -0.001 0.000 0.323 98 C C -2.261 172.742 174.990 0.022 0.000 1.284 98 C CA -2.034 57.044 59.018 0.101 0.000 1.577 98 C CB 0.138 27.948 27.740 0.117 0.000 2.249 98 C HN 0.029 nan 8.230 nan 0.000 0.497 99 P HA 0.224 nan 4.420 nan 0.000 0.268 99 P C -2.028 175.269 177.300 -0.004 0.000 1.205 99 P CA -0.848 62.262 63.100 0.016 0.000 0.771 99 P CB 0.431 32.150 31.700 0.033 0.000 0.858 100 P HA -0.189 nan 4.420 nan 0.000 0.220 100 P C 0.920 178.275 177.300 0.092 0.000 1.144 100 P CA 1.476 64.624 63.100 0.080 0.000 0.800 100 P CB -0.373 31.378 31.700 0.086 0.000 0.772 101 H N -2.596 116.469 119.070 -0.007 0.000 2.539 101 H HA 0.211 4.766 4.556 -0.001 0.000 0.269 101 H C -0.032 175.287 175.328 -0.015 0.000 0.980 101 H CA -0.032 56.010 56.048 -0.010 0.000 1.152 101 H CB -0.698 29.059 29.762 -0.009 0.000 1.407 101 H HN -0.069 nan 8.280 nan 0.000 0.564 102 V N 2.070 121.783 119.914 -0.335 0.000 2.435 102 V HA 0.285 4.404 4.120 -0.001 0.000 0.290 102 V C 0.031 176.038 176.094 -0.146 0.000 1.030 102 V CA -0.512 61.619 62.300 -0.283 0.000 0.881 102 V CB 1.807 33.432 31.823 -0.331 0.000 0.983 102 V HN 0.323 nan 8.190 nan 0.000 0.445 103 T N 6.040 120.523 114.554 -0.119 0.000 2.786 103 T HA 0.628 4.977 4.350 -0.001 0.000 0.283 103 T C -0.477 174.162 174.700 -0.101 0.000 0.992 103 T CA -0.218 61.832 62.100 -0.084 0.000 0.954 103 T CB 1.144 69.980 68.868 -0.054 0.000 0.934 103 T HN 0.286 nan 8.240 nan 0.000 0.440 104 I N 3.663 124.174 120.570 -0.099 0.000 2.331 104 I HA 0.441 4.611 4.170 -0.001 0.000 0.292 104 I C 0.105 176.189 176.117 -0.054 0.000 0.998 104 I CA -0.136 61.097 61.300 -0.113 0.000 1.267 104 I CB 1.073 38.983 38.000 -0.151 0.000 1.386 104 I HN 0.512 nan 8.210 nan 0.000 0.476 105 M N 5.047 124.618 119.600 -0.048 0.000 2.644 105 M HA 0.509 4.989 4.480 -0.001 0.000 0.316 105 M C -0.585 175.706 176.300 -0.014 0.000 1.200 105 M CA -0.586 54.698 55.300 -0.026 0.000 0.944 105 M CB 1.961 34.543 32.600 -0.029 0.000 1.691 105 M HN 0.477 nan 8.290 nan 0.000 0.471 106 Q N 1.715 121.512 119.800 -0.004 0.000 2.331 106 Q HA 0.708 5.047 4.340 -0.001 0.000 0.272 106 Q C -2.264 173.738 176.000 0.003 0.000 1.062 106 Q CA -0.577 55.230 55.803 0.007 0.000 0.806 106 Q CB 2.684 31.436 28.738 0.023 0.000 1.312 106 Q HN 0.643 nan 8.270 nan 0.000 0.431 107 V N 3.235 123.152 119.914 0.005 0.000 2.925 107 V HA 0.580 4.700 4.120 -0.001 0.000 0.311 107 V C -0.557 175.543 176.094 0.009 0.000 1.104 107 V CA -0.930 61.369 62.300 -0.001 0.000 0.954 107 V CB 2.213 34.028 31.823 -0.013 0.000 1.022 107 V HN 0.731 nan 8.190 nan 0.000 0.427 108 R N 1.740 122.245 120.500 0.008 0.000 2.457 108 R HA 0.393 4.733 4.340 -0.001 0.000 0.284 108 R C 0.523 176.834 176.300 0.018 0.000 1.024 108 R CA -0.392 55.720 56.100 0.019 0.000 1.025 108 R CB 1.447 31.753 30.300 0.009 0.000 1.063 108 R HN 0.804 nan 8.270 nan 0.000 0.493 109 Q N 1.056 120.880 119.800 0.040 0.000 2.297 109 Q HA 0.062 4.401 4.340 -0.001 0.000 0.203 109 Q C 0.723 176.804 176.000 0.136 0.000 0.931 109 Q CA 0.580 56.420 55.803 0.061 0.000 0.885 109 Q CB 0.143 28.934 28.738 0.089 0.000 0.991 109 Q HN 0.927 nan 8.270 nan 0.000 0.498 114 G N 0.078 108.933 108.800 0.092 0.000 2.885 114 G HA2 0.331 4.290 3.960 -0.001 0.000 0.685 114 G HA3 0.331 4.290 3.960 -0.001 0.000 0.685 114 G C 0.218 175.171 174.900 0.089 0.000 1.216 114 G CA 0.348 45.495 45.100 0.079 0.000 0.790 114 G HN 2.128 nan 8.290 nan 0.000 0.631 115 L N 2.421 123.668 121.223 0.040 0.000 2.079 115 L HA 0.159 4.499 4.340 -0.001 0.000 0.210 115 L C 2.576 179.432 176.870 -0.024 0.000 1.081 115 L CA 3.602 58.444 54.840 0.004 0.000 0.752 115 L CB -0.629 41.417 42.059 -0.022 0.000 0.896 115 L HN 1.193 nan 8.230 nan 0.000 0.433 116 G N -1.790 107.000 108.800 -0.017 0.000 2.422 116 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 116 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 116 G C 1.654 176.569 174.900 0.025 0.000 1.140 116 G CA 0.813 45.892 45.100 -0.036 0.000 0.775 116 G HN 0.660 nan 8.290 nan 0.000 0.545 117 H N 0.910 119.975 119.070 -0.007 0.000 2.357 117 H HA 0.061 4.616 4.556 -0.001 0.000 0.301 117 H C 2.746 178.095 175.328 0.034 0.000 1.082 117 H CA 1.243 57.302 56.048 0.018 0.000 1.342 117 H CB 0.017 29.789 29.762 0.017 0.000 1.389 117 H HN 0.305 nan 8.280 nan 0.000 0.511 118 A N 0.646 123.422 122.820 -0.073 0.000 1.933 118 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 118 A C 2.771 180.315 177.584 -0.067 0.000 1.175 118 A CA 1.524 53.508 52.037 -0.090 0.000 0.628 118 A CB -0.823 18.173 19.000 -0.006 0.000 0.814 118 A HN 0.300 nan 8.150 nan 0.000 0.444 119 V N -0.232 119.656 119.914 -0.044 0.000 2.295 119 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 119 V C 2.446 178.642 176.094 0.170 0.000 1.049 119 V CA 1.798 64.104 62.300 0.010 0.000 1.024 119 V CB -0.877 30.871 31.823 -0.126 0.000 0.648 119 V HN 0.544 nan 8.190 nan 0.000 0.447 120 L N 0.134 121.416 121.223 0.098 0.000 2.079 120 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 120 L C 2.401 179.336 176.870 0.108 0.000 1.081 120 L CA 1.839 56.795 54.840 0.193 0.000 0.752 120 L CB -1.118 40.988 42.059 0.078 0.000 0.896 120 L HN 0.401 nan 8.230 nan 0.000 0.433 121 C N -0.653 118.603 119.300 -0.073 0.000 2.411 121 C HA -0.151 4.309 4.460 -0.001 0.000 0.279 121 C C 2.827 177.813 174.990 -0.007 0.000 1.288 121 C CA 0.733 59.699 59.018 -0.088 0.000 1.764 121 C CB -1.714 25.927 27.740 -0.165 0.000 1.974 121 C HN 0.679 nan 8.230 nan 0.000 0.498 122 A N -1.303 121.556 122.820 0.065 0.000 2.206 122 A HA -0.102 4.217 4.320 -0.001 0.000 0.211 122 A C 1.842 179.403 177.584 -0.037 0.000 1.158 122 A CA 0.809 52.881 52.037 0.058 0.000 0.761 122 A CB -1.063 18.022 19.000 0.142 0.000 0.801 122 A HN 0.835 nan 8.150 nan 0.000 0.473 123 H N 0.860 119.800 119.070 -0.216 0.000 2.292 123 H HA -0.154 4.402 4.556 -0.001 0.000 0.292 123 H C -0.807 174.211 175.328 -0.516 0.000 1.100 123 H CA 2.326 57.961 56.048 -0.688 0.000 1.238 123 H CB -0.605 28.809 29.762 -0.579 0.000 1.355 123 H HN 0.314 nan 8.280 nan 0.000 0.484 124 P HA -0.125 nan 4.420 nan 0.000 0.219 124 P C 1.636 178.767 177.300 -0.282 0.000 1.146 124 P CA 1.107 63.988 63.100 -0.366 0.000 0.808 124 P CB 0.065 31.643 31.700 -0.203 0.000 0.779 125 V N -1.292 118.496 119.914 -0.211 0.000 2.446 125 V HA -0.119 4.000 4.120 -0.001 0.000 0.244 125 V C 2.364 178.366 176.094 -0.152 0.000 1.039 125 V CA 1.403 63.618 62.300 -0.142 0.000 1.045 125 V CB -1.041 30.735 31.823 -0.078 0.000 0.681 125 V HN -0.047 nan 8.190 nan 0.000 0.459 126 V N -0.112 119.687 119.914 -0.192 0.000 2.379 126 V HA 0.319 4.439 4.120 -0.001 0.000 0.245 126 V C 1.323 177.277 176.094 -0.233 0.000 1.044 126 V CA 1.465 63.675 62.300 -0.151 0.000 1.036 126 V CB -1.086 30.723 31.823 -0.024 0.000 0.664 126 V HN 0.794 nan 8.190 nan 0.000 0.453 127 G N 0.126 108.654 108.800 -0.454 0.000 2.610 127 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.304 127 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.304 127 G C -0.925 173.737 174.900 -0.397 0.000 1.309 127 G CA -0.160 44.707 45.100 -0.388 0.000 0.906 127 G HN 0.238 nan 8.290 nan 0.000 0.521 128 D N 2.306 122.614 120.400 -0.153 0.000 2.564 128 D HA 0.452 5.091 4.640 -0.001 0.000 0.226 128 D C 0.178 176.562 176.300 0.140 0.000 1.149 128 D CA 0.340 54.358 54.000 0.030 0.000 0.994 128 D CB 0.596 41.456 40.800 0.099 0.000 1.029 128 D HN 0.374 nan 8.370 nan 0.000 0.517 129 E N 1.072 121.414 120.200 0.236 0.000 2.433 129 E HA 0.348 4.697 4.350 -0.001 0.000 0.278 129 E C -2.609 174.241 176.600 0.417 0.000 0.976 129 E CA -1.791 54.772 56.400 0.271 0.000 0.793 129 E CB 2.538 32.328 29.700 0.151 0.000 1.311 129 E HN 0.023 nan 8.360 nan 0.000 0.460 130 P HA 0.143 nan 4.420 nan 0.000 0.269 130 P C -0.439 176.854 177.300 -0.011 0.000 1.215 130 P CA -0.106 62.995 63.100 0.002 0.000 0.780 130 P CB 1.135 32.749 31.700 -0.144 0.000 0.898 131 V N 0.738 120.568 119.914 -0.140 0.000 3.216 131 V HA 0.718 4.837 4.120 -0.001 0.000 0.302 131 V C -1.603 174.413 176.094 -0.130 0.000 1.286 131 V CA -0.958 61.312 62.300 -0.050 0.000 1.048 131 V CB 2.074 33.965 31.823 0.112 0.000 1.081 131 V HN 0.751 nan 8.190 nan 0.000 0.442 132 A N 3.364 126.145 122.820 -0.065 0.000 2.305 132 A HA 0.836 5.155 4.320 -0.001 0.000 0.322 132 A C -0.954 176.624 177.584 -0.010 0.000 1.187 132 A CA -0.483 51.524 52.037 -0.050 0.000 0.825 132 A CB 1.399 20.376 19.000 -0.038 0.000 1.164 132 A HN 1.228 nan 8.150 nan 0.000 0.498 133 V N 4.344 124.278 119.914 0.033 0.000 2.409 133 V HA 0.415 4.534 4.120 -0.001 0.000 0.291 133 V C -0.646 175.540 176.094 0.153 0.000 1.020 133 V CA -0.391 61.938 62.300 0.047 0.000 0.848 133 V CB 1.290 33.065 31.823 -0.080 0.000 0.990 133 V HN 0.703 nan 8.190 nan 0.000 0.430 134 I N 5.842 126.470 120.570 0.097 0.000 2.447 134 I HA 0.430 4.599 4.170 -0.001 0.000 0.287 134 I C -0.260 175.916 176.117 0.098 0.000 1.023 134 I CA -0.467 60.893 61.300 0.101 0.000 1.083 134 I CB 1.930 39.962 38.000 0.053 0.000 1.245 134 I HN 0.414 nan 8.210 nan 0.000 0.434 135 L N 7.785 129.079 121.223 0.118 0.000 2.319 135 L HA 0.299 4.639 4.340 -0.001 0.000 0.280 135 L C -1.063 175.853 176.870 0.077 0.000 1.099 135 L CA -1.316 53.582 54.840 0.096 0.000 0.828 135 L CB 0.578 42.703 42.059 0.110 0.000 1.150 135 L HN 0.349 nan 8.230 nan 0.000 0.442 136 P HA -0.139 nan 4.420 nan 0.000 0.226 136 P C 0.387 177.722 177.300 0.059 0.000 1.153 136 P CA 0.890 64.028 63.100 0.064 0.000 0.777 136 P CB 0.147 31.880 31.700 0.055 0.000 0.794 137 D N -0.760 119.674 120.400 0.056 0.000 2.340 137 D HA 0.053 4.692 4.640 -0.001 0.000 0.217 137 D C 0.139 176.485 176.300 0.077 0.000 1.081 137 D CA -0.394 53.636 54.000 0.051 0.000 0.842 137 D CB -0.291 40.529 40.800 0.035 0.000 0.934 137 D HN -0.018 nan 8.370 nan 0.000 0.511 138 V N 1.878 121.843 119.914 0.083 0.000 2.409 138 V HA 0.305 4.424 4.120 -0.001 0.000 0.291 138 V C -0.475 175.681 176.094 0.103 0.000 1.020 138 V CA -0.828 61.530 62.300 0.097 0.000 0.848 138 V CB 1.875 33.747 31.823 0.082 0.000 0.990 138 V HN 0.052 nan 8.190 nan 0.000 0.430 139 I N 5.750 126.403 120.570 0.138 0.000 2.378 139 I HA 0.435 4.604 4.170 -0.001 0.000 0.291 139 I C -0.120 176.135 176.117 0.230 0.000 0.992 139 I CA -0.629 60.761 61.300 0.149 0.000 1.154 139 I CB 1.753 39.785 38.000 0.054 0.000 1.315 139 I HN 0.356 nan 8.210 nan 0.000 0.448 140 L N 4.834 126.171 121.223 0.189 0.000 2.276 140 L HA 0.258 4.598 4.340 -0.001 0.000 0.286 140 L C 0.559 177.578 176.870 0.248 0.000 1.061 140 L CA -0.503 54.442 54.840 0.176 0.000 0.807 140 L CB 1.036 43.166 42.059 0.119 0.000 1.177 140 L HN 0.534 nan 8.230 nan 0.000 0.429 141 D N 3.790 124.357 120.400 0.279 0.000 2.368 141 D HA -0.067 4.573 4.640 -0.001 0.000 0.268 141 D C 1.285 177.700 176.300 0.191 0.000 1.298 141 D CA 0.104 54.298 54.000 0.323 0.000 0.938 141 D CB 0.957 41.956 40.800 0.333 0.000 1.101 141 D HN 0.658 nan 8.370 nan 0.000 0.509 142 E N 3.217 123.489 120.200 0.120 0.000 2.265 142 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 142 E C 0.676 177.180 176.600 -0.160 0.000 0.996 142 E CA 1.085 57.441 56.400 -0.073 0.000 0.832 142 E CB -0.257 29.326 29.700 -0.196 0.000 0.756 142 E HN 0.639 nan 8.360 nan 0.000 0.491 143 Y N 0.748 121.094 120.300 0.076 0.000 2.517 143 Y HA 0.113 4.663 4.550 -0.001 0.000 0.281 143 Y C 2.045 177.963 175.900 0.030 0.000 1.125 143 Y CA 0.359 58.480 58.100 0.035 0.000 1.283 143 Y CB 0.515 38.968 38.460 -0.012 0.000 1.042 143 Y HN -0.005 nan 8.280 nan 0.000 0.547 144 E N 0.155 120.471 120.200 0.195 0.000 2.400 144 E HA 0.071 4.420 4.350 -0.001 0.000 0.195 144 E C 0.492 177.145 176.600 0.087 0.000 1.012 144 E CA 0.528 57.002 56.400 0.122 0.000 0.875 144 E CB 0.358 30.119 29.700 0.102 0.000 0.859 144 E HN 0.354 nan 8.360 nan 0.000 0.498 145 S N -0.025 115.727 115.700 0.085 0.000 2.638 145 S HA 0.341 4.811 4.470 -0.001 0.000 0.274 145 S C -1.159 173.476 174.600 0.058 0.000 1.157 145 S CA -1.035 57.208 58.200 0.071 0.000 0.826 145 S CB 2.341 65.591 63.200 0.082 0.000 1.139 145 S HN -0.136 nan 8.310 nan 0.000 0.474 146 D N 0.944 121.376 120.400 0.053 0.000 2.467 146 D HA 0.321 4.961 4.640 -0.001 0.000 0.220 146 D C 1.026 177.349 176.300 0.039 0.000 1.103 146 D CA -0.675 53.349 54.000 0.039 0.000 0.886 146 D CB -0.046 40.775 40.800 0.035 0.000 1.025 146 D HN 0.559 nan 8.370 nan 0.000 0.514 147 L N 2.367 123.609 121.223 0.032 0.000 2.349 147 L HA -0.173 4.167 4.340 -0.001 0.000 0.220 147 L C 2.211 179.094 176.870 0.021 0.000 1.130 147 L CA 1.188 56.046 54.840 0.031 0.000 0.791 147 L CB -0.461 41.617 42.059 0.031 0.000 0.918 147 L HN 0.386 nan 8.230 nan 0.000 0.444 148 S N -1.431 114.280 115.700 0.020 0.000 2.496 148 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 148 S C 1.662 176.273 174.600 0.019 0.000 0.996 148 S CA 0.359 58.570 58.200 0.017 0.000 0.927 148 S CB 0.163 63.373 63.200 0.017 0.000 0.774 148 S HN 0.549 nan 8.310 nan 0.000 0.524 149 Q N -0.055 119.760 119.800 0.025 0.000 2.404 149 Q HA 0.264 4.603 4.340 -0.001 0.000 0.262 149 Q C -0.383 175.643 176.000 0.043 0.000 0.846 149 Q CA 0.043 55.865 55.803 0.031 0.000 0.978 149 Q CB 0.474 29.233 28.738 0.036 0.000 1.156 149 Q HN 0.495 nan 8.270 nan 0.000 0.548 150 D N 0.231 120.665 120.400 0.056 0.000 2.549 150 D HA 0.241 4.880 4.640 -0.001 0.000 0.270 150 D C 0.371 176.702 176.300 0.053 0.000 1.181 150 D CA -0.415 53.646 54.000 0.102 0.000 1.070 150 D CB 0.624 41.504 40.800 0.134 0.000 1.154 150 D HN -0.119 nan 8.370 nan 0.000 0.602 151 N N -0.801 117.961 118.700 0.103 0.000 1.222 151 N HA -0.273 4.466 4.740 -0.001 0.000 0.134 151 N C 1.071 176.413 175.510 -0.280 0.000 0.787 151 N CA 0.736 53.760 53.050 -0.044 0.000 0.929 151 N CB -1.151 37.386 38.487 0.084 0.000 1.170 151 N HN 0.386 nan 8.380 nan 0.000 0.541 152 L N 1.520 122.658 121.223 -0.142 0.000 2.081 152 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 152 L C 2.467 179.261 176.870 -0.126 0.000 1.080 152 L CA 2.843 57.599 54.840 -0.139 0.000 0.754 152 L CB -0.973 41.050 42.059 -0.061 0.000 0.893 152 L HN 0.586 nan 8.230 nan 0.000 0.433 153 A N -0.977 121.793 122.820 -0.084 0.000 1.898 153 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 153 A C 2.339 179.881 177.584 -0.070 0.000 1.181 153 A CA 1.678 53.686 52.037 -0.049 0.000 0.620 153 A CB -0.629 18.363 19.000 -0.013 0.000 0.819 153 A HN 0.609 nan 8.150 nan 0.000 0.442 154 E N -0.676 119.450 120.200 -0.123 0.000 2.107 154 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 154 E C 2.003 178.487 176.600 -0.194 0.000 0.982 154 E CA 1.005 57.333 56.400 -0.120 0.000 0.809 154 E CB -0.192 29.497 29.700 -0.018 0.000 0.756 154 E HN 0.638 nan 8.360 nan 0.000 0.459 155 M N 0.155 119.516 119.600 -0.398 0.000 2.159 155 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 155 M C 2.125 178.393 176.300 -0.053 0.000 1.063 155 M CA 1.260 56.384 55.300 -0.293 0.000 1.110 155 M CB -0.103 32.280 32.600 -0.361 0.000 1.374 155 M HN 0.205 nan 8.290 nan 0.000 0.411 156 I N -0.628 119.916 120.570 -0.045 0.000 2.286 156 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 156 I C 2.639 178.816 176.117 0.101 0.000 1.104 156 I CA 1.002 62.329 61.300 0.046 0.000 1.397 156 I CB -0.340 37.667 38.000 0.012 0.000 1.072 156 I HN 0.253 nan 8.210 nan 0.000 0.417 157 R N 1.210 121.738 120.500 0.046 0.000 2.070 157 R HA -0.243 4.097 4.340 -0.001 0.000 0.233 157 R C 2.456 178.789 176.300 0.055 0.000 1.137 157 R CA 1.805 57.933 56.100 0.047 0.000 0.945 157 R CB -0.232 30.085 30.300 0.029 0.000 0.845 157 R HN 0.057 nan 8.270 nan 0.000 0.430 158 R N -0.180 120.357 120.500 0.060 0.000 2.105 158 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 158 R C 1.970 178.309 176.300 0.065 0.000 1.135 158 R CA 1.841 57.982 56.100 0.067 0.000 0.967 158 R CB -0.790 29.570 30.300 0.101 0.000 0.861 158 R HN 0.390 nan 8.270 nan 0.000 0.442 159 F N 0.959 120.908 119.950 -0.002 0.000 2.146 159 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 159 F C 1.548 177.338 175.800 -0.016 0.000 1.096 159 F CA 1.833 59.834 58.000 0.002 0.000 1.275 159 F CB -0.292 38.712 39.000 0.006 0.000 1.008 159 F HN 0.064 nan 8.300 nan 0.000 0.480 160 D N 0.603 121.017 120.400 0.023 0.000 2.092 160 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 160 D C 2.132 178.337 176.300 -0.160 0.000 0.994 160 D CA 1.903 55.872 54.000 -0.052 0.000 0.828 160 D CB -0.477 40.355 40.800 0.053 0.000 0.963 160 D HN 0.488 nan 8.370 nan 0.000 0.450 161 E N -0.395 119.743 120.200 -0.104 0.000 2.085 161 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 161 E C 1.926 178.408 176.600 -0.198 0.000 0.994 161 E CA 1.763 58.094 56.400 -0.114 0.000 0.801 161 E CB -0.133 29.534 29.700 -0.056 0.000 0.743 161 E HN 0.381 nan 8.360 nan 0.000 0.453 162 T N -4.137 110.244 114.554 -0.288 0.000 2.985 162 T HA 0.342 4.691 4.350 -0.001 0.000 0.254 162 T C 1.534 175.840 174.700 -0.657 0.000 1.021 162 T CA 0.339 62.163 62.100 -0.461 0.000 0.957 162 T CB 0.895 69.474 68.868 -0.482 0.000 1.047 162 T HN 0.306 nan 8.240 nan 0.000 0.511 163 G N 1.697 110.064 108.800 -0.721 0.000 2.168 163 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.263 163 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.263 163 G C -0.205 174.402 174.900 -0.489 0.000 0.977 163 G CA 0.246 44.813 45.100 -0.889 0.000 0.659 163 G HN 0.726 nan 8.290 nan 0.000 0.533 164 H N 0.960 119.898 119.070 -0.221 0.000 2.562 164 H HA 0.553 5.108 4.556 -0.001 0.000 0.314 164 H C 0.756 176.245 175.328 0.268 0.000 1.079 164 H CA -0.244 55.828 56.048 0.039 0.000 1.349 164 H CB 1.199 30.982 29.762 0.035 0.000 1.432 164 H HN 0.193 nan 8.280 nan 0.000 0.479 165 S N 3.697 119.653 115.700 0.426 0.000 2.558 165 S HA 0.043 4.513 4.470 -0.001 0.000 0.288 165 S C 0.466 175.204 174.600 0.230 0.000 1.318 165 S CA -0.379 58.017 58.200 0.326 0.000 1.056 165 S CB 0.427 63.725 63.200 0.164 0.000 0.853 165 S HN 0.439 nan 8.310 nan 0.000 0.505 166 Q N 1.677 121.578 119.800 0.168 0.000 2.312 166 Q HA 0.541 4.880 4.340 -0.001 0.000 0.263 166 Q C -0.693 175.342 176.000 0.060 0.000 0.995 166 Q CA -0.225 55.649 55.803 0.118 0.000 0.853 166 Q CB 1.878 30.662 28.738 0.077 0.000 1.300 166 Q HN 0.586 nan 8.270 nan 0.000 0.448 167 I N 2.629 123.228 120.570 0.048 0.000 2.476 167 I HA 0.289 4.459 4.170 -0.001 0.000 0.281 167 I C -0.067 176.014 176.117 -0.061 0.000 1.040 167 I CA -0.607 60.660 61.300 -0.056 0.000 1.094 167 I CB 1.696 39.691 38.000 -0.008 0.000 1.219 167 I HN 0.459 nan 8.210 nan 0.000 0.450 168 M N 8.223 127.744 119.600 -0.132 0.000 2.239 168 M HA 0.391 4.870 4.480 -0.001 0.000 0.348 168 M C -0.747 175.491 176.300 -0.104 0.000 1.239 168 M CA 0.306 55.594 55.300 -0.021 0.000 1.114 168 M CB 0.566 33.153 32.600 -0.023 0.000 1.641 168 M HN 0.499 nan 8.290 nan 0.000 0.453 169 V N 2.317 122.172 119.914 -0.098 0.000 3.159 169 V HA 0.879 4.998 4.120 -0.001 0.000 0.308 169 V C -1.409 174.489 176.094 -0.326 0.000 1.190 169 V CA -0.793 61.389 62.300 -0.196 0.000 1.037 169 V CB 1.973 33.682 31.823 -0.189 0.000 1.060 169 V HN 0.985 nan 8.190 nan 0.000 0.437 170 E N 1.451 121.442 120.200 -0.349 0.000 2.372 170 E HA 0.608 4.957 4.350 -0.001 0.000 0.279 170 E C -3.262 173.141 176.600 -0.328 0.000 0.946 170 E CA -2.148 54.001 56.400 -0.417 0.000 0.769 170 E CB 2.803 32.338 29.700 -0.275 0.000 1.230 170 E HN 0.552 nan 8.360 nan 0.000 0.442 171 P HA 0.066 nan 4.420 nan 0.000 0.271 171 P C -0.246 176.966 177.300 -0.148 0.000 1.220 171 P CA -0.200 62.809 63.100 -0.152 0.000 0.768 171 P CB 1.013 32.677 31.700 -0.060 0.000 0.848 172 V N -0.500 119.337 119.914 -0.129 0.000 2.789 172 V HA 0.706 4.825 4.120 -0.001 0.000 0.311 172 V C 1.208 177.302 176.094 0.000 0.000 1.073 172 V CA -0.468 61.770 62.300 -0.103 0.000 0.921 172 V CB 1.141 32.826 31.823 -0.231 0.000 1.009 172 V HN 0.526 nan 8.190 nan 0.000 0.426 173 A N 2.328 125.167 122.820 0.033 0.000 1.841 173 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 173 A C 1.179 178.805 177.584 0.070 0.000 1.199 173 A CA 2.218 54.283 52.037 0.046 0.000 0.621 173 A CB -0.658 18.371 19.000 0.049 0.000 0.835 173 A HN 1.140 nan 8.150 nan 0.000 0.445 174 D N -0.502 119.966 120.400 0.114 0.000 2.428 174 D HA 0.303 4.942 4.640 -0.001 0.000 0.221 174 D C 1.080 177.483 176.300 0.172 0.000 1.123 174 D CA 0.345 54.411 54.000 0.109 0.000 0.869 174 D CB 1.144 41.991 40.800 0.079 0.000 1.032 174 D HN 0.218 nan 8.370 nan 0.000 0.506 175 V N 2.279 122.271 119.914 0.129 0.000 2.667 175 V HA -0.123 3.996 4.120 -0.001 0.000 0.252 175 V C 1.895 178.054 176.094 0.108 0.000 1.065 175 V CA 2.049 64.444 62.300 0.159 0.000 1.083 175 V CB -1.254 30.625 31.823 0.093 0.000 0.692 175 V HN 0.661 nan 8.190 nan 0.000 0.468 176 T N -1.266 113.310 114.554 0.036 0.000 2.929 176 T HA 0.024 4.374 4.350 -0.001 0.000 0.271 176 T C 1.805 176.459 174.700 -0.077 0.000 1.085 176 T CA 1.509 63.603 62.100 -0.009 0.000 1.125 176 T CB -0.610 68.248 68.868 -0.016 0.000 0.874 176 T HN 0.909 nan 8.240 nan 0.000 0.494 177 A N -0.500 122.217 122.820 -0.173 0.000 2.208 177 A HA 0.433 4.752 4.320 -0.001 0.000 0.209 177 A C 0.321 177.480 177.584 -0.707 0.000 1.161 177 A CA -0.059 51.704 52.037 -0.456 0.000 0.782 177 A CB -0.322 18.313 19.000 -0.608 0.000 0.816 177 A HN 0.653 nan 8.150 nan 0.000 0.477 178 Y N -1.996 118.307 120.300 0.005 0.000 2.857 178 Y HA 0.586 5.136 4.550 -0.001 0.000 0.318 178 Y C 0.847 176.751 175.900 0.007 0.000 1.313 178 Y CA -0.922 57.182 58.100 0.006 0.000 1.117 178 Y CB 0.676 39.135 38.460 -0.002 0.000 1.344 178 Y HN -0.023 nan 8.280 nan 0.000 0.525 179 G N 0.650 109.584 108.800 0.224 0.000 2.384 179 G HA2 0.534 4.494 3.960 -0.001 0.000 0.316 179 G HA3 0.534 4.494 3.960 -0.001 0.000 0.316 179 G C -1.483 173.478 174.900 0.102 0.000 1.160 179 G CA -0.395 44.779 45.100 0.123 0.000 0.936 179 G HN 0.327 nan 8.290 nan 0.000 0.455 180 V N 2.966 122.923 119.914 0.072 0.000 2.539 180 V HA 0.518 4.637 4.120 -0.001 0.000 0.292 180 V C 0.742 176.847 176.094 0.018 0.000 1.045 180 V CA -0.734 61.588 62.300 0.036 0.000 0.945 180 V CB 1.411 33.256 31.823 0.038 0.000 0.993 180 V HN 0.750 nan 8.190 nan 0.000 0.464 181 V N 0.257 120.169 119.914 -0.003 0.000 2.716 181 V HA 0.612 4.732 4.120 -0.001 0.000 0.304 181 V C -0.299 175.794 176.094 -0.002 0.000 1.053 181 V CA -0.588 61.711 62.300 -0.002 0.000 0.984 181 V CB 1.760 33.575 31.823 -0.013 0.000 1.021 181 V HN 0.831 nan 8.190 nan 0.000 0.467 182 D N 2.369 122.770 120.400 0.001 0.000 2.412 182 D HA 0.351 4.990 4.640 -0.001 0.000 0.224 182 D C -0.291 176.008 176.300 -0.003 0.000 1.093 182 D CA -0.258 53.742 54.000 0.000 0.000 0.850 182 D CB 0.905 41.706 40.800 0.002 0.000 1.046 182 D HN 0.716 nan 8.370 nan 0.000 0.507 183 C N 5.814 125.112 119.300 -0.004 0.000 2.395 183 C HA 0.136 4.596 4.460 -0.001 0.000 0.315 183 C C 0.829 175.817 174.990 -0.004 0.000 1.399 183 C CA -0.622 58.393 59.018 -0.005 0.000 1.788 183 C CB -1.483 26.254 27.740 -0.005 0.000 2.564 183 C HN 0.807 nan 8.230 nan 0.000 0.552 184 K N -0.002 120.396 120.400 -0.003 0.000 3.003 184 K HA -0.251 4.068 4.320 -0.001 0.000 0.257 184 K C 0.803 177.402 176.600 -0.002 0.000 0.958 184 K CA 0.914 57.200 56.287 -0.002 0.000 0.707 184 K CB -2.398 30.100 32.500 -0.003 0.000 1.279 184 K HN 1.029 nan 8.250 nan 0.000 0.479 185 G N -1.198 107.601 108.800 -0.001 0.000 2.184 185 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.264 185 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.264 185 G C 0.296 175.196 174.900 -0.000 0.000 0.975 185 G CA 0.075 45.175 45.100 -0.000 0.000 0.642 185 G HN 0.443 nan 8.290 nan 0.000 0.536 186 V N 1.588 121.502 119.914 -0.000 0.000 2.655 186 V HA 0.347 4.466 4.120 -0.001 0.000 0.300 186 V C 1.009 177.105 176.094 0.002 0.000 1.044 186 V CA -0.196 62.104 62.300 0.000 0.000 1.095 186 V CB 1.709 33.532 31.823 0.000 0.000 0.952 186 V HN 0.430 nan 8.190 nan 0.000 0.485 187 E N 4.315 124.515 120.200 0.001 0.000 2.343 187 E HA 0.351 4.701 4.350 -0.001 0.000 0.269 187 E C -1.275 175.327 176.600 0.004 0.000 1.047 187 E CA -0.344 56.059 56.400 0.004 0.000 0.874 187 E CB 1.339 31.038 29.700 -0.003 0.000 1.033 187 E HN 0.576 nan 8.360 nan 0.000 0.409 188 L N 2.392 123.630 121.223 0.026 0.000 2.362 188 L HA 0.600 4.940 4.340 -0.001 0.000 0.271 188 L C -0.480 176.349 176.870 -0.068 0.000 1.002 188 L CA -0.690 54.163 54.840 0.023 0.000 0.818 188 L CB 1.811 43.939 42.059 0.115 0.000 1.298 188 L HN 0.654 nan 8.230 nan 0.000 0.420 189 A N 4.878 127.586 122.820 -0.187 0.000 2.306 189 A HA 0.771 5.091 4.320 -0.001 0.000 0.330 189 A C -2.577 174.626 177.584 -0.634 0.000 1.146 189 A CA -1.751 50.070 52.037 -0.360 0.000 0.827 189 A CB 0.777 19.649 19.000 -0.213 0.000 1.178 189 A HN 0.416 nan 8.150 nan 0.000 0.490 190 P HA 0.220 nan 4.420 nan 0.000 0.264 190 P C 1.040 178.120 177.300 -0.366 0.000 1.183 190 P CA 2.378 65.065 63.100 -0.689 0.000 0.763 190 P CB 0.651 32.141 31.700 -0.349 0.000 0.807 191 G N 1.804 110.357 108.800 -0.411 0.000 2.232 191 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.226 191 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.226 191 G C 0.005 174.732 174.900 -0.289 0.000 0.996 191 G CA -0.338 44.581 45.100 -0.301 0.000 0.626 191 G HN 0.546 nan 8.290 nan 0.000 0.509 192 E N 0.491 120.519 120.200 -0.286 0.000 2.283 192 E HA 0.630 4.979 4.350 -0.001 0.000 0.267 192 E C -0.630 175.922 176.600 -0.080 0.000 1.045 192 E CA -0.302 56.027 56.400 -0.119 0.000 0.884 192 E CB 1.490 31.139 29.700 -0.086 0.000 1.106 192 E HN 0.116 nan 8.360 nan 0.000 0.408 193 S N 1.045 116.778 115.700 0.056 0.000 2.478 193 S HA 0.466 4.935 4.470 -0.001 0.000 0.312 193 S C -0.757 173.885 174.600 0.070 0.000 1.094 193 S CA -0.657 57.613 58.200 0.117 0.000 1.081 193 S CB 1.327 64.647 63.200 0.199 0.000 1.007 193 S HN 0.230 nan 8.310 nan 0.000 0.475 194 V N 4.678 124.623 119.914 0.052 0.000 2.925 194 V HA 0.492 4.612 4.120 -0.001 0.000 0.311 194 V C -2.510 173.592 176.094 0.014 0.000 1.104 194 V CA -2.269 60.048 62.300 0.028 0.000 0.954 194 V CB 2.304 34.135 31.823 0.015 0.000 1.022 194 V HN 0.548 nan 8.190 nan 0.000 0.427 195 P HA 0.287 nan 4.420 nan 0.000 0.268 195 P C -0.824 176.465 177.300 -0.018 0.000 1.205 195 P CA 0.111 63.192 63.100 -0.032 0.000 0.771 195 P CB 0.335 32.004 31.700 -0.053 0.000 0.858 196 M N 1.598 121.187 119.600 -0.018 0.000 2.364 196 M HA 0.424 4.903 4.480 -0.001 0.000 0.334 196 M C 0.375 176.668 176.300 -0.012 0.000 1.107 196 M CA -0.917 54.378 55.300 -0.008 0.000 0.988 196 M CB 1.925 34.527 32.600 0.002 0.000 1.673 196 M HN 0.006 nan 8.290 nan 0.000 0.441 197 V N -1.131 118.778 119.914 -0.008 0.000 3.483 197 V HA 0.769 4.888 4.120 -0.001 0.000 0.301 197 V C 0.412 176.506 176.094 -0.001 0.000 1.389 197 V CA 0.387 62.683 62.300 -0.008 0.000 1.101 197 V CB -0.716 31.103 31.823 -0.008 0.000 0.971 197 V HN 1.158 nan 8.190 nan 0.000 0.434 198 G N -0.887 107.915 108.800 0.003 0.000 2.321 198 G HA2 0.473 4.432 3.960 -0.001 0.000 0.298 198 G HA3 0.473 4.432 3.960 -0.001 0.000 0.298 198 G C -1.879 173.029 174.900 0.013 0.000 1.385 198 G CA -0.042 45.063 45.100 0.008 0.000 0.856 198 G HN 0.356 nan 8.290 nan 0.000 0.584 199 V N -0.418 119.507 119.914 0.018 0.000 2.709 199 V HA 0.705 4.825 4.120 -0.001 0.000 0.308 199 V C -0.594 175.515 176.094 0.025 0.000 1.062 199 V CA -0.822 61.493 62.300 0.026 0.000 0.901 199 V CB 1.843 33.689 31.823 0.039 0.000 1.003 199 V HN 1.034 nan 8.190 nan 0.000 0.425 200 V N 5.406 125.336 119.914 0.028 0.000 2.313 200 V HA 0.387 4.507 4.120 -0.001 0.000 0.278 200 V C 0.375 176.491 176.094 0.037 0.000 1.017 200 V CA -0.551 61.766 62.300 0.028 0.000 0.823 200 V CB 1.553 33.390 31.823 0.023 0.000 1.010 200 V HN 0.994 nan 8.190 nan 0.000 0.443 201 E N 7.021 127.240 120.200 0.033 0.000 2.406 201 E HA -0.025 4.325 4.350 -0.001 0.000 0.247 201 E C -0.246 176.370 176.600 0.027 0.000 1.160 201 E CA -0.184 56.236 56.400 0.033 0.000 0.950 201 E CB -0.129 29.585 29.700 0.023 0.000 0.993 201 E HN 0.695 nan 8.360 nan 0.000 0.472 202 K N 1.731 122.151 120.400 0.033 0.000 4.430 202 K HA -0.164 4.156 4.320 -0.001 0.000 0.283 202 K C -2.073 174.535 176.600 0.014 0.000 0.845 202 K CA 0.277 56.573 56.287 0.014 0.000 0.819 202 K CB -1.199 31.290 32.500 -0.018 0.000 1.735 202 K HN 0.555 nan 8.250 nan 0.000 0.429 203 P HA 0.007 nan 4.420 nan 0.000 0.273 203 P C -0.549 176.760 177.300 0.016 0.000 1.250 203 P CA -0.165 62.947 63.100 0.021 0.000 0.793 203 P CB 0.745 32.461 31.700 0.027 0.000 1.011 204 K N 0.669 121.076 120.400 0.012 0.000 2.248 204 K HA 0.349 4.669 4.320 -0.001 0.000 0.281 204 K C 1.412 178.020 176.600 0.013 0.000 1.054 204 K CA -0.353 55.940 56.287 0.009 0.000 0.903 204 K CB 0.680 33.183 32.500 0.006 0.000 1.077 204 K HN 0.417 nan 8.250 nan 0.000 0.474 205 A N 4.010 126.839 122.820 0.014 0.000 1.920 205 A HA -0.323 3.996 4.320 -0.001 0.000 0.229 205 A C 1.526 179.118 177.584 0.013 0.000 1.516 205 A CA 2.634 54.681 52.037 0.017 0.000 0.714 205 A CB -0.883 18.126 19.000 0.015 0.000 0.845 205 A HN 1.022 nan 8.150 nan 0.000 0.493 206 D N -0.311 120.095 120.400 0.010 0.000 2.309 206 D HA -0.061 4.578 4.640 -0.001 0.000 0.212 206 D C 1.116 177.420 176.300 0.008 0.000 0.968 206 D CA 1.727 55.732 54.000 0.008 0.000 0.882 206 D CB -0.634 40.170 40.800 0.006 0.000 0.918 206 D HN 0.621 nan 8.370 nan 0.000 0.503 207 V N -3.026 116.894 119.914 0.009 0.000 3.253 207 V HA 0.578 4.698 4.120 -0.001 0.000 0.320 207 V C 0.929 177.029 176.094 0.011 0.000 1.442 207 V CA -0.546 61.760 62.300 0.009 0.000 1.097 207 V CB -0.552 31.276 31.823 0.008 0.000 1.008 207 V HN 0.306 nan 8.190 nan 0.000 0.463 208 A N 2.588 125.416 122.820 0.013 0.000 2.450 208 A HA 0.574 4.893 4.320 -0.001 0.000 0.255 208 A C -0.303 177.288 177.584 0.012 0.000 1.096 208 A CA -0.701 51.346 52.037 0.016 0.000 0.778 208 A CB 0.132 19.146 19.000 0.023 0.000 1.031 208 A HN 0.360 nan 8.150 nan 0.000 0.494 209 P HA -0.048 nan 4.420 nan 0.000 0.222 209 P C 0.377 177.679 177.300 0.003 0.000 1.147 209 P CA 1.654 64.758 63.100 0.007 0.000 0.790 209 P CB 0.044 31.748 31.700 0.007 0.000 0.780 210 S N -1.448 114.253 115.700 0.002 0.000 2.755 210 S HA 0.310 4.779 4.470 -0.001 0.000 0.286 210 S C -0.163 174.435 174.600 -0.005 0.000 1.207 210 S CA -0.660 57.538 58.200 -0.005 0.000 0.892 210 S CB 0.076 63.267 63.200 -0.015 0.000 1.240 210 S HN 0.067 nan 8.310 nan 0.000 0.525 211 N N 0.065 118.754 118.700 -0.017 0.000 2.235 211 N HA 0.232 4.972 4.740 -0.001 0.000 0.231 211 N C -0.669 174.803 175.510 -0.064 0.000 1.177 211 N CA -0.281 52.756 53.050 -0.021 0.000 0.874 211 N CB -0.111 38.365 38.487 -0.018 0.000 1.097 211 N HN 0.583 nan 8.380 nan 0.000 0.518 212 L N 1.414 122.593 121.223 -0.072 0.000 2.259 212 L HA 0.547 4.887 4.340 -0.001 0.000 0.288 212 L C 0.273 177.067 176.870 -0.127 0.000 1.051 212 L CA -0.757 54.007 54.840 -0.128 0.000 0.824 212 L CB 0.946 42.933 42.059 -0.120 0.000 1.206 212 L HN 0.063 nan 8.230 nan 0.000 0.429 213 A N 5.132 127.829 122.820 -0.204 0.000 2.327 213 A HA 0.531 4.851 4.320 -0.001 0.000 0.283 213 A C 0.077 177.556 177.584 -0.174 0.000 1.127 213 A CA -0.534 51.374 52.037 -0.216 0.000 0.810 213 A CB 0.369 19.025 19.000 -0.574 0.000 1.066 213 A HN 0.674 nan 8.150 nan 0.000 0.492 214 I N 3.111 123.632 120.570 -0.082 0.000 2.598 214 I HA -0.016 4.154 4.170 -0.001 0.000 0.284 214 I C 1.007 177.063 176.117 -0.103 0.000 1.140 214 I CA -0.004 61.243 61.300 -0.089 0.000 1.420 214 I CB 1.023 39.019 38.000 -0.006 0.000 1.387 214 I HN 0.483 nan 8.210 nan 0.000 0.553 215 V N 5.161 124.980 119.914 -0.159 0.000 2.599 215 V HA 0.092 4.212 4.120 -0.001 0.000 0.245 215 V C 1.437 177.486 176.094 -0.075 0.000 1.046 215 V CA 1.401 63.630 62.300 -0.117 0.000 1.065 215 V CB -0.081 31.673 31.823 -0.115 0.000 0.703 215 V HN 1.146 nan 8.190 nan 0.000 0.464 216 G N 0.336 109.036 108.800 -0.166 0.000 2.148 216 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.120 216 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.120 216 G C -0.141 174.714 174.900 -0.075 0.000 1.034 216 G CA -0.674 44.401 45.100 -0.041 0.000 0.710 216 G HN 0.242 nan 8.290 nan 0.000 0.495 217 R N -0.220 120.082 120.500 -0.331 0.000 2.513 217 R HA 0.689 5.029 4.340 -0.001 0.000 0.301 217 R C -1.417 174.638 176.300 -0.408 0.000 0.968 217 R CA -0.537 55.443 56.100 -0.200 0.000 0.872 217 R CB 1.428 31.660 30.300 -0.113 0.000 1.177 217 R HN 0.237 nan 8.270 nan 0.000 0.444 218 Y N -0.126 120.143 120.300 -0.051 0.000 2.524 218 Y HA 0.479 5.028 4.550 -0.001 0.000 0.347 218 Y C -0.145 175.687 175.900 -0.113 0.000 1.005 218 Y CA -1.024 57.034 58.100 -0.071 0.000 1.025 218 Y CB 2.277 40.687 38.460 -0.084 0.000 1.275 218 Y HN 0.109 nan 8.280 nan 0.000 0.460 219 V N 4.796 124.712 119.914 0.004 0.000 2.409 219 V HA 0.490 4.610 4.120 -0.001 0.000 0.290 219 V C -0.716 175.237 176.094 -0.235 0.000 1.017 219 V CA -0.676 61.531 62.300 -0.154 0.000 0.841 219 V CB 1.161 32.879 31.823 -0.176 0.000 1.003 219 V HN 0.571 nan 8.190 nan 0.000 0.426 220 L N 3.617 124.647 121.223 -0.322 0.000 2.346 220 L HA 0.644 4.983 4.340 -0.001 0.000 0.274 220 L C 0.598 177.245 176.870 -0.371 0.000 1.007 220 L CA -0.554 54.111 54.840 -0.292 0.000 0.818 220 L CB 2.240 44.137 42.059 -0.270 0.000 1.284 220 L HN 0.675 nan 8.230 nan 0.000 0.424 221 S N 1.552 117.179 115.700 -0.122 0.000 2.579 221 S HA 0.235 4.704 4.470 -0.001 0.000 0.275 221 S C 1.295 175.895 174.600 0.000 0.000 1.345 221 S CA 0.086 58.350 58.200 0.107 0.000 1.031 221 S CB 1.483 64.876 63.200 0.321 0.000 0.892 221 S HN 0.757 nan 8.310 nan 0.000 0.529 222 A N 2.139 125.052 122.820 0.155 0.000 2.194 222 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 222 A C 1.500 179.200 177.584 0.192 0.000 1.162 222 A CA 1.626 53.837 52.037 0.290 0.000 0.674 222 A CB -0.771 18.434 19.000 0.342 0.000 0.789 222 A HN 0.892 nan 8.150 nan 0.000 0.470 223 D N -0.059 120.391 120.400 0.083 0.000 2.348 223 D HA -0.048 4.591 4.640 -0.001 0.000 0.216 223 D C 1.510 177.778 176.300 -0.054 0.000 0.970 223 D CA 0.906 54.935 54.000 0.049 0.000 0.889 223 D CB -0.278 40.553 40.800 0.051 0.000 0.912 223 D HN 0.651 nan 8.370 nan 0.000 0.524 224 I N -2.263 118.166 120.570 -0.234 0.000 2.614 224 I HA -0.090 4.079 4.170 -0.001 0.000 0.258 224 I C 2.101 178.045 176.117 -0.289 0.000 1.189 224 I CA 0.268 61.379 61.300 -0.314 0.000 1.462 224 I CB -1.049 36.645 38.000 -0.510 0.000 1.092 224 I HN -0.022 nan 8.210 nan 0.000 0.442 225 W N 1.772 122.977 121.300 -0.158 0.000 2.315 225 W HA -0.147 4.512 4.660 -0.001 0.000 0.323 225 W C 0.019 176.380 176.519 -0.264 0.000 1.233 225 W CA 1.075 58.221 57.345 -0.332 0.000 1.267 225 W CB -1.963 27.219 29.460 -0.464 0.000 1.160 225 W HN 0.173 nan 8.180 nan 0.000 0.474 226 P HA -0.148 nan 4.420 nan 0.000 0.217 226 P C 1.522 178.836 177.300 0.023 0.000 1.151 226 P CA 1.563 64.693 63.100 0.050 0.000 0.828 226 P CB -0.322 31.416 31.700 0.063 0.000 0.788 227 L N -1.229 119.993 121.223 -0.002 0.000 2.083 227 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 227 L C 2.550 179.406 176.870 -0.024 0.000 1.083 227 L CA 1.291 56.119 54.840 -0.019 0.000 0.752 227 L CB -1.053 40.979 42.059 -0.045 0.000 0.899 227 L HN -0.022 nan 8.230 nan 0.000 0.433 228 L N -0.231 120.969 121.223 -0.038 0.000 2.131 228 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 228 L C 2.804 179.689 176.870 0.024 0.000 1.092 228 L CA 1.050 55.876 54.840 -0.023 0.000 0.759 228 L CB -0.445 41.599 42.059 -0.026 0.000 0.903 228 L HN 0.256 nan 8.230 nan 0.000 0.435 229 A N -0.443 122.398 122.820 0.036 0.000 1.929 229 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 229 A C 2.265 179.872 177.584 0.037 0.000 1.176 229 A CA 1.458 53.525 52.037 0.050 0.000 0.628 229 A CB -0.205 18.828 19.000 0.054 0.000 0.816 229 A HN 0.210 nan 8.150 nan 0.000 0.444 230 K N -0.365 120.050 120.400 0.025 0.000 2.103 230 K HA 0.015 4.334 4.320 -0.001 0.000 0.204 230 K C 0.833 177.442 176.600 0.015 0.000 1.052 230 K CA 0.898 57.197 56.287 0.019 0.000 0.945 230 K CB -0.323 32.185 32.500 0.013 0.000 0.722 230 K HN 0.467 nan 8.250 nan 0.000 0.443 241 L N 1.078 122.252 121.223 -0.081 0.000 1.997 241 L HA -0.228 4.111 4.340 -0.001 0.000 0.216 241 L C 2.311 179.122 176.870 -0.098 0.000 1.074 241 L CA 3.250 58.000 54.840 -0.151 0.000 0.763 241 L CB -0.926 40.958 42.059 -0.292 0.000 0.890 241 L HN 1.060 nan 8.230 nan 0.000 0.434 242 T N -4.005 110.524 114.554 -0.042 0.000 2.680 242 T HA -0.283 4.067 4.350 -0.001 0.000 0.268 242 T C 1.685 176.379 174.700 -0.010 0.000 1.033 242 T CA 1.804 63.903 62.100 -0.002 0.000 1.152 242 T CB -0.772 68.112 68.868 0.027 0.000 0.859 242 T HN 0.323 nan 8.240 nan 0.000 0.452 243 D N 1.497 121.887 120.400 -0.017 0.000 2.224 243 D HA 0.243 4.882 4.640 -0.001 0.000 0.205 243 D C 2.332 178.618 176.300 -0.024 0.000 0.965 243 D CA 1.104 55.096 54.000 -0.014 0.000 0.852 243 D CB -0.491 40.303 40.800 -0.009 0.000 0.947 243 D HN 0.617 nan 8.370 nan 0.000 0.494 244 A N -0.220 122.574 122.820 -0.044 0.000 2.021 244 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 244 A C 2.150 179.699 177.584 -0.058 0.000 1.163 244 A CA 0.315 52.318 52.037 -0.058 0.000 0.676 244 A CB -0.344 18.602 19.000 -0.091 0.000 0.818 244 A HN 0.144 nan 8.150 nan 0.000 0.453 245 I N 1.049 121.587 120.570 -0.053 0.000 2.133 245 I HA -0.271 3.898 4.170 -0.001 0.000 0.238 245 I C 2.200 178.310 176.117 -0.011 0.000 1.074 245 I CA 1.905 63.187 61.300 -0.030 0.000 1.342 245 I CB -0.432 37.569 38.000 0.001 0.000 1.053 245 I HN 0.544 nan 8.210 nan 0.000 0.404 246 D N 0.212 120.609 120.400 -0.005 0.000 2.265 246 D HA -0.250 4.390 4.640 -0.001 0.000 0.208 246 D C 2.016 178.313 176.300 -0.004 0.000 0.977 246 D CA 1.369 55.368 54.000 -0.001 0.000 0.871 246 D CB -0.345 40.458 40.800 0.005 0.000 0.925 246 D HN 0.338 nan 8.370 nan 0.000 0.485 247 M N -0.750 118.844 119.600 -0.009 0.000 2.236 247 M HA 0.055 4.534 4.480 -0.001 0.000 0.266 247 M C 1.746 178.042 176.300 -0.007 0.000 1.070 247 M CA 0.463 55.758 55.300 -0.008 0.000 1.137 247 M CB 0.018 32.611 32.600 -0.012 0.000 1.378 247 M HN 0.121 nan 8.290 nan 0.000 0.426 248 L N 0.649 121.864 121.223 -0.013 0.000 2.093 248 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 248 L C 1.961 178.833 176.870 0.003 0.000 1.085 248 L CA 1.721 56.556 54.840 -0.007 0.000 0.755 248 L CB -0.412 41.636 42.059 -0.019 0.000 0.904 248 L HN 0.232 nan 8.230 nan 0.000 0.435 249 I N -0.653 119.916 120.570 -0.001 0.000 2.361 249 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 249 I C 2.118 178.233 176.117 -0.004 0.000 1.133 249 I CA 1.150 62.448 61.300 -0.003 0.000 1.413 249 I CB -0.235 37.763 38.000 -0.003 0.000 1.073 249 I HN 0.363 nan 8.210 nan 0.000 0.424 250 E N 0.369 120.569 120.200 -0.000 0.000 2.274 250 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 250 E C 1.886 178.490 176.600 0.006 0.000 0.996 250 E CA 0.684 57.085 56.400 0.002 0.000 0.840 250 E CB 0.166 29.867 29.700 0.003 0.000 0.772 250 E HN 0.427 nan 8.360 nan 0.000 0.491 251 K N 0.168 120.573 120.400 0.009 0.000 2.335 251 K HA 0.056 4.375 4.320 -0.001 0.000 0.195 251 K C 0.395 177.009 176.600 0.023 0.000 1.058 251 K CA 0.508 56.805 56.287 0.017 0.000 0.988 251 K CB 0.684 33.197 32.500 0.021 0.000 0.880 251 K HN 0.145 nan 8.250 nan 0.000 0.513 252 E N -0.783 119.429 120.200 0.019 0.000 2.456 252 E HA 0.245 4.594 4.350 -0.001 0.000 0.278 252 E C -1.196 175.393 176.600 -0.018 0.000 1.034 252 E CA -0.896 55.520 56.400 0.027 0.000 0.846 252 E CB 0.849 30.592 29.700 0.071 0.000 1.460 252 E HN -0.291 nan 8.360 nan 0.000 0.463 253 T N 0.715 115.222 114.554 -0.078 0.000 2.910 253 T HA 0.477 4.826 4.350 -0.001 0.000 0.293 253 T C -0.543 174.049 174.700 -0.181 0.000 1.015 253 T CA -0.437 61.501 62.100 -0.270 0.000 1.094 253 T CB 0.880 69.316 68.868 -0.720 0.000 0.968 253 T HN 0.270 nan 8.240 nan 0.000 0.521 254 V N 2.850 122.691 119.914 -0.120 0.000 2.760 254 V HA 0.459 4.578 4.120 -0.001 0.000 0.309 254 V C -0.440 175.645 176.094 -0.015 0.000 1.077 254 V CA -0.939 61.358 62.300 -0.004 0.000 0.910 254 V CB 2.257 34.091 31.823 0.018 0.000 1.008 254 V HN 0.881 nan 8.190 nan 0.000 0.424 255 E N 1.746 121.975 120.200 0.048 0.000 2.299 255 E HA 0.807 5.157 4.350 -0.001 0.000 0.265 255 E C -0.626 176.019 176.600 0.074 0.000 0.911 255 E CA -0.915 55.515 56.400 0.050 0.000 0.789 255 E CB 2.379 32.131 29.700 0.086 0.000 1.246 255 E HN 0.840 nan 8.360 nan 0.000 0.427 256 A N 1.672 124.527 122.820 0.058 0.000 2.301 256 A HA 0.370 4.690 4.320 -0.001 0.000 0.298 256 A C -1.484 176.165 177.584 0.108 0.000 1.185 256 A CA -0.208 51.861 52.037 0.052 0.000 0.830 256 A CB 0.125 19.129 19.000 0.007 0.000 1.112 256 A HN 0.622 nan 8.150 nan 0.000 0.508 257 Y N 3.118 123.415 120.300 -0.005 0.000 2.352 257 Y HA 0.413 4.962 4.550 -0.001 0.000 0.339 257 Y C -0.023 175.897 175.900 0.033 0.000 0.992 257 Y CA -0.724 57.393 58.100 0.029 0.000 1.100 257 Y CB 0.975 39.447 38.460 0.020 0.000 1.192 257 Y HN 0.764 nan 8.280 nan 0.000 0.458 258 H N 8.205 126.906 119.070 -0.614 0.000 2.800 258 H HA 0.173 4.729 4.556 -0.001 0.000 0.291 258 H C -0.109 174.872 175.328 -0.578 0.000 1.076 258 H CA -0.160 55.619 56.048 -0.449 0.000 1.452 258 H CB 0.552 30.116 29.762 -0.330 0.000 1.461 258 H HN 1.003 nan 8.280 nan 0.000 0.488 259 M N 4.731 124.304 119.600 -0.044 0.000 2.245 259 M HA -0.017 4.463 4.480 -0.001 0.000 0.335 259 M C -0.366 176.035 176.300 0.168 0.000 1.155 259 M CA 0.842 56.224 55.300 0.136 0.000 1.055 259 M CB 0.253 32.880 32.600 0.047 0.000 1.670 259 M HN 0.496 nan 8.290 nan 0.000 0.447 260 K N 3.297 123.797 120.400 0.166 0.000 2.123 260 K HA 0.628 4.948 4.320 -0.001 0.000 0.259 260 K C 0.279 176.932 176.600 0.089 0.000 0.960 260 K CA 0.257 56.602 56.287 0.096 0.000 0.872 260 K CB 1.557 34.121 32.500 0.106 0.000 1.079 260 K HN 1.015 nan 8.250 nan 0.000 0.440 261 G N 2.198 111.032 108.800 0.057 0.000 2.512 261 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 261 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 261 G C -0.767 174.150 174.900 0.030 0.000 1.199 261 G CA -0.271 44.859 45.100 0.050 0.000 0.941 261 G HN 0.546 nan 8.290 nan 0.000 0.569 262 K N 0.110 120.521 120.400 0.019 0.000 2.328 262 K HA 0.669 4.988 4.320 -0.001 0.000 0.246 262 K C 0.044 176.591 176.600 -0.088 0.000 0.955 262 K CA 0.024 56.275 56.287 -0.060 0.000 0.817 262 K CB 1.689 34.123 32.500 -0.109 0.000 1.208 262 K HN 1.108 nan 8.250 nan 0.000 0.432 263 S N 1.356 116.955 115.700 -0.169 0.000 2.607 263 S HA 0.517 4.986 4.470 -0.001 0.000 0.303 263 S C -0.947 173.455 174.600 -0.331 0.000 1.086 263 S CA -0.858 57.269 58.200 -0.121 0.000 0.995 263 S CB 1.298 64.472 63.200 -0.042 0.000 1.084 263 S HN 0.598 nan 8.310 nan 0.000 0.507 264 H N 1.008 120.135 119.070 0.094 0.000 2.609 264 H HA 0.390 4.945 4.556 -0.001 0.000 0.344 264 H C -1.439 173.948 175.328 0.099 0.000 1.040 264 H CA -0.466 55.646 56.048 0.107 0.000 1.216 264 H CB 1.775 31.625 29.762 0.146 0.000 1.529 264 H HN 0.729 nan 8.280 nan 0.000 0.519 265 D N 2.908 123.424 120.400 0.192 0.000 2.428 265 D HA 0.103 4.743 4.640 -0.001 0.000 0.221 265 D C 0.324 176.735 176.300 0.184 0.000 1.123 265 D CA -0.414 53.683 54.000 0.163 0.000 0.869 265 D CB 0.207 41.094 40.800 0.145 0.000 1.032 265 D HN 0.407 nan 8.370 nan 0.000 0.506 266 C N 2.760 122.168 119.300 0.179 0.000 2.673 266 C HA 0.308 4.767 4.460 -0.001 0.000 0.274 266 C C 2.121 177.172 174.990 0.102 0.000 1.276 266 C CA 0.056 59.195 59.018 0.202 0.000 1.701 266 C CB -0.780 27.085 27.740 0.209 0.000 1.836 266 C HN 0.756 nan 8.230 nan 0.000 0.596 267 G N 1.199 110.050 108.800 0.086 0.000 2.880 267 G HA2 0.020 3.979 3.960 -0.001 0.000 0.209 267 G HA3 0.020 3.979 3.960 -0.001 0.000 0.209 267 G C 0.193 175.124 174.900 0.051 0.000 1.157 267 G CA -0.045 45.083 45.100 0.047 0.000 0.779 267 G HN 0.747 nan 8.290 nan 0.000 0.539 268 N N -1.994 116.758 118.700 0.087 0.000 2.269 268 N HA 0.367 5.106 4.740 -0.001 0.000 0.304 268 N C 0.760 176.343 175.510 0.121 0.000 1.072 268 N CA -0.817 52.282 53.050 0.082 0.000 0.802 268 N CB 2.162 40.696 38.487 0.079 0.000 1.348 268 N HN -0.183 nan 8.380 nan 0.000 0.484 269 K N 0.590 121.051 120.400 0.103 0.000 2.020 269 K HA -0.173 4.147 4.320 -0.001 0.000 0.212 269 K C 1.456 178.158 176.600 0.170 0.000 1.050 269 K CA 1.550 57.923 56.287 0.145 0.000 0.929 269 K CB -0.300 32.257 32.500 0.095 0.000 0.714 269 K HN 0.587 nan 8.250 nan 0.000 0.443 270 L N 0.414 121.707 121.223 0.117 0.000 2.131 270 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 270 L C 2.004 178.948 176.870 0.122 0.000 1.092 270 L CA 1.991 56.891 54.840 0.101 0.000 0.759 270 L CB -0.882 41.223 42.059 0.077 0.000 0.903 270 L HN 0.258 nan 8.230 nan 0.000 0.435 271 G N -1.841 107.048 108.800 0.150 0.000 2.408 271 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.217 271 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.217 271 G C 1.535 176.565 174.900 0.216 0.000 1.150 271 G CA 0.840 46.045 45.100 0.175 0.000 0.776 271 G HN 0.509 nan 8.290 nan 0.000 0.542 272 Y N 1.025 121.388 120.300 0.105 0.000 2.184 272 Y HA 0.055 4.605 4.550 -0.001 0.000 0.290 272 Y C 2.791 178.774 175.900 0.139 0.000 1.129 272 Y CA 1.552 59.715 58.100 0.105 0.000 1.144 272 Y CB -0.309 38.192 38.460 0.069 0.000 0.995 272 Y HN 0.159 nan 8.280 nan 0.000 0.513 273 M N 0.260 119.807 119.600 -0.088 0.000 2.108 273 M HA -0.304 4.175 4.480 -0.001 0.000 0.261 273 M C 2.184 178.479 176.300 -0.009 0.000 1.066 273 M CA 2.168 57.379 55.300 -0.148 0.000 1.107 273 M CB -0.392 32.192 32.600 -0.027 0.000 1.356 273 M HN 0.329 nan 8.290 nan 0.000 0.406 274 Q N -0.144 119.695 119.800 0.066 0.000 2.084 274 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 274 Q C 2.298 178.387 176.000 0.147 0.000 0.978 274 Q CA 1.634 57.509 55.803 0.120 0.000 0.844 274 Q CB -0.393 28.426 28.738 0.134 0.000 0.898 274 Q HN 0.615 nan 8.270 nan 0.000 0.426 275 A N 0.684 123.588 122.820 0.140 0.000 1.902 275 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 275 A C 1.884 179.519 177.584 0.084 0.000 1.181 275 A CA 1.121 53.201 52.037 0.072 0.000 0.623 275 A CB -0.871 18.135 19.000 0.009 0.000 0.818 275 A HN 0.425 nan 8.150 nan 0.000 0.443 276 F N 0.609 120.455 119.950 -0.174 0.000 2.065 276 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 276 F C 2.338 178.123 175.800 -0.024 0.000 1.112 276 F CA 2.308 60.191 58.000 -0.196 0.000 1.212 276 F CB -0.237 38.529 39.000 -0.390 0.000 0.975 276 F HN 0.052 nan 8.300 nan 0.000 0.476 277 V N 0.370 120.467 119.914 0.305 0.000 2.343 277 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 277 V C 2.230 178.466 176.094 0.237 0.000 1.051 277 V CA 2.265 64.780 62.300 0.357 0.000 1.036 277 V CB -0.667 31.353 31.823 0.329 0.000 0.654 277 V HN 0.369 nan 8.190 nan 0.000 0.451 278 E N -0.890 119.381 120.200 0.117 0.000 2.077 278 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 278 E C 2.139 178.650 176.600 -0.148 0.000 0.989 278 E CA 1.651 58.047 56.400 -0.008 0.000 0.800 278 E CB -0.234 29.454 29.700 -0.019 0.000 0.746 278 E HN 0.701 nan 8.360 nan 0.000 0.452 279 Y N 0.506 120.734 120.300 -0.119 0.000 2.373 279 Y HA -0.067 4.483 4.550 -0.001 0.000 0.293 279 Y C 2.477 178.304 175.900 -0.122 0.000 1.129 279 Y CA 1.021 59.050 58.100 -0.119 0.000 1.226 279 Y CB -0.303 38.031 38.460 -0.209 0.000 1.000 279 Y HN 0.083 nan 8.280 nan 0.000 0.549 280 G N -0.037 108.726 108.800 -0.062 0.000 2.402 280 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 280 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 280 G C 1.620 176.587 174.900 0.113 0.000 1.162 280 G CA 0.989 45.935 45.100 -0.255 0.000 0.777 280 G HN 0.404 nan 8.290 nan 0.000 0.539 281 I N -0.166 120.590 120.570 0.311 0.000 2.493 281 I HA -0.044 4.125 4.170 -0.001 0.000 0.254 281 I C 2.675 178.841 176.117 0.081 0.000 1.160 281 I CA 0.733 62.204 61.300 0.284 0.000 1.445 281 I CB 0.042 38.143 38.000 0.168 0.000 1.086 281 I HN 0.037 nan 8.210 nan 0.000 0.433 282 R N -0.962 119.507 120.500 -0.052 0.000 2.317 282 R HA 0.059 4.399 4.340 -0.001 0.000 0.208 282 R C 0.711 176.988 176.300 -0.039 0.000 0.914 282 R CA -0.145 55.830 56.100 -0.207 0.000 1.060 282 R CB -0.135 29.748 30.300 -0.694 0.000 1.015 282 R HN 0.283 nan 8.270 nan 0.000 0.498 283 H N 2.381 121.443 119.070 -0.014 0.000 3.125 283 H HA -0.090 4.466 4.556 -0.001 0.000 0.310 283 H C 0.966 176.320 175.328 0.042 0.000 0.980 283 H CA 0.598 56.662 56.048 0.028 0.000 1.422 283 H CB 0.706 30.448 29.762 -0.032 0.000 1.432 283 H HN 0.303 nan 8.280 nan 0.000 0.577 284 N N 3.250 121.752 118.700 -0.330 0.000 2.192 284 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 284 N C 0.805 176.284 175.510 -0.051 0.000 1.013 284 N CA 2.021 54.980 53.050 -0.152 0.000 0.863 284 N CB -0.121 38.283 38.487 -0.138 0.000 0.990 284 N HN 0.454 nan 8.380 nan 0.000 0.430 285 T N 0.236 114.795 114.554 0.008 0.000 3.056 285 T HA 0.311 4.661 4.350 -0.001 0.000 0.241 285 T C 1.597 176.448 174.700 0.252 0.000 1.006 285 T CA 0.103 62.298 62.100 0.159 0.000 1.115 285 T CB 0.328 69.299 68.868 0.170 0.000 0.939 285 T HN 0.119 nan 8.240 nan 0.000 0.462 286 L N 0.650 122.157 121.223 0.475 0.000 2.808 286 L HA 0.443 4.782 4.340 -0.001 0.000 0.246 286 L C 2.416 179.402 176.870 0.194 0.000 1.153 286 L CA -0.154 54.799 54.840 0.188 0.000 0.956 286 L CB -0.187 41.849 42.059 -0.037 0.000 1.270 286 L HN 0.238 nan 8.230 nan 0.000 0.528 287 G N 0.741 109.682 108.800 0.233 0.000 2.446 287 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 287 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 287 G C 1.490 176.507 174.900 0.194 0.000 1.168 287 G CA 1.673 46.900 45.100 0.212 0.000 0.771 287 G HN 0.279 nan 8.290 nan 0.000 0.551 288 T N 0.204 114.837 114.554 0.133 0.000 2.746 288 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 288 T C 2.103 176.874 174.700 0.119 0.000 1.039 288 T CA 1.512 63.673 62.100 0.102 0.000 1.142 288 T CB -0.127 68.782 68.868 0.069 0.000 0.866 288 T HN 0.548 nan 8.240 nan 0.000 0.444 289 E N 0.103 120.386 120.200 0.138 0.000 2.047 289 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 289 E C 1.929 178.659 176.600 0.217 0.000 0.987 289 E CA 0.840 57.328 56.400 0.146 0.000 0.799 289 E CB -0.230 29.541 29.700 0.120 0.000 0.752 289 E HN 0.463 nan 8.360 nan 0.000 0.449 290 F N 1.935 121.939 119.950 0.090 0.000 2.126 290 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 290 F C 2.218 178.158 175.800 0.233 0.000 1.096 290 F CA 1.863 59.945 58.000 0.136 0.000 1.255 290 F CB -0.189 38.844 39.000 0.055 0.000 0.997 290 F HN -0.117 nan 8.300 nan 0.000 0.479 291 K N 0.273 120.732 120.400 0.099 0.000 2.026 291 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 291 K C 2.261 178.841 176.600 -0.033 0.000 1.048 291 K CA 1.243 57.514 56.287 -0.026 0.000 0.929 291 K CB -0.495 32.026 32.500 0.035 0.000 0.713 291 K HN 0.332 nan 8.250 nan 0.000 0.439 292 A N 0.718 123.561 122.820 0.039 0.000 1.908 292 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 292 A C 1.919 179.515 177.584 0.020 0.000 1.181 292 A CA 1.628 53.682 52.037 0.029 0.000 0.627 292 A CB -1.139 17.900 19.000 0.065 0.000 0.818 292 A HN 0.742 nan 8.150 nan 0.000 0.445 293 W N 0.499 121.733 121.300 -0.109 0.000 2.355 293 W HA -0.157 4.503 4.660 -0.001 0.000 0.309 293 W C 1.777 178.190 176.519 -0.176 0.000 1.206 293 W CA 1.803 59.079 57.345 -0.114 0.000 1.284 293 W CB -0.442 28.963 29.460 -0.093 0.000 1.145 293 W HN 0.246 nan 8.180 nan 0.000 0.502 294 L N 0.642 121.694 121.223 -0.285 0.000 2.042 294 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 294 L C 2.499 179.111 176.870 -0.431 0.000 1.076 294 L CA 2.095 56.614 54.840 -0.535 0.000 0.749 294 L CB -0.670 41.161 42.059 -0.379 0.000 0.893 294 L HN 0.143 nan 8.230 nan 0.000 0.432 295 E N -0.239 119.799 120.200 -0.271 0.000 2.047 295 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 295 E C 1.781 178.250 176.600 -0.219 0.000 0.987 295 E CA 1.127 57.408 56.400 -0.198 0.000 0.799 295 E CB -0.138 29.490 29.700 -0.119 0.000 0.752 295 E HN 0.538 nan 8.360 nan 0.000 0.449 296 E N 0.434 120.496 120.200 -0.231 0.000 2.516 296 E HA -0.093 4.257 4.350 -0.001 0.000 0.199 296 E C 1.590 178.007 176.600 -0.304 0.000 1.069 296 E CA 0.235 56.508 56.400 -0.212 0.000 0.876 296 E CB 0.190 29.798 29.700 -0.153 0.000 0.843 296 E HN 0.178 nan 8.360 nan 0.000 0.530 297 E N -0.506 119.403 120.200 -0.484 0.000 2.447 297 E HA 0.083 4.432 4.350 -0.001 0.000 0.204 297 E C 0.454 176.823 176.600 -0.385 0.000 0.977 297 E CA 0.207 56.270 56.400 -0.562 0.000 0.950 297 E CB 0.611 29.611 29.700 -1.165 0.000 0.975 297 E HN 0.138 nan 8.360 nan 0.000 0.496 298 M N 0.000 119.411 119.600 -0.314 0.000 2.572 298 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 298 M CA 0.000 55.175 55.300 -0.208 0.000 0.988 298 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411