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 1uob_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGX XXXXXXXXXX XXXXXXYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPQVXXX XXXXXXXLRM APHYDLSMVT LIQQTPCANG DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPRR DATA SEQUENCE DQIAGSSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRTS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 D N 2.321 122.727 120.400 0.009 0.000 2.412 2 D HA 0.106 4.746 4.640 0.001 0.000 0.257 2 D C 0.855 177.164 176.300 0.015 0.000 1.217 2 D CA 0.686 54.692 54.000 0.010 0.000 0.897 2 D CB 1.024 41.830 40.800 0.010 0.000 1.132 2 D HN 0.605 nan 8.370 nan 0.000 0.493 3 T N 0.198 114.760 114.554 0.014 0.000 3.278 3 T HA 0.107 4.457 4.350 0.001 0.000 0.251 3 T C 0.580 175.297 174.700 0.027 0.000 1.039 3 T CA -0.546 61.565 62.100 0.019 0.000 0.935 3 T CB -0.401 68.475 68.868 0.014 0.000 1.034 3 T HN 0.190 nan 8.240 nan 0.000 0.575 4 T N 2.550 117.118 114.554 0.024 0.000 2.851 4 T HA 0.330 4.681 4.350 0.001 0.000 0.298 4 T C 0.284 175.012 174.700 0.047 0.000 0.977 4 T CA -0.436 61.680 62.100 0.027 0.000 1.126 4 T CB 1.137 70.008 68.868 0.006 0.000 0.916 4 T HN 0.168 nan 8.240 nan 0.000 0.529 5 V N 7.813 127.770 119.914 0.071 0.000 2.415 5 V HA 0.166 4.286 4.120 0.001 0.000 0.267 5 V C -1.426 174.737 176.094 0.116 0.000 1.042 5 V CA -1.316 61.053 62.300 0.114 0.000 1.000 5 V CB -0.217 31.697 31.823 0.152 0.000 1.015 5 V HN 0.761 nan 8.190 nan 0.000 0.478 6 P HA 0.370 nan 4.420 nan 0.000 0.276 6 P C -0.383 176.893 177.300 -0.040 0.000 1.261 6 P CA -0.292 62.765 63.100 -0.071 0.000 0.800 6 P CB 0.780 32.379 31.700 -0.170 0.000 1.066 7 T N 0.704 115.070 114.554 -0.313 0.000 2.861 7 T HA 0.623 4.973 4.350 0.001 0.000 0.287 7 T C -0.810 173.550 174.700 -0.567 0.000 1.003 7 T CA -0.024 61.963 62.100 -0.188 0.000 0.977 7 T CB 0.440 69.231 68.868 -0.127 0.000 0.996 7 T HN 0.147 nan 8.240 nan 0.000 0.448 8 F N 0.969 120.965 119.950 0.076 0.000 2.551 8 F HA 0.576 5.104 4.527 0.001 0.000 0.316 8 F C 0.642 176.431 175.800 -0.018 0.000 1.089 8 F CA -0.990 56.980 58.000 -0.050 0.000 0.915 8 F CB 1.983 40.880 39.000 -0.172 0.000 1.186 8 F HN 0.455 nan 8.300 nan 0.000 0.456 9 S N 2.660 118.433 115.700 0.123 0.000 2.499 9 S HA 0.189 4.659 4.470 0.001 0.000 0.275 9 S C 0.868 175.495 174.600 0.044 0.000 1.257 9 S CA -0.647 57.597 58.200 0.073 0.000 1.050 9 S CB 0.661 63.892 63.200 0.052 0.000 0.937 9 S HN 0.706 nan 8.310 nan 0.000 0.490 10 L N 6.396 127.631 121.223 0.020 0.000 2.083 10 L HA 0.118 4.458 4.340 0.001 0.000 0.209 10 L C 2.445 179.286 176.870 -0.048 0.000 1.083 10 L CA 2.491 57.311 54.840 -0.033 0.000 0.752 10 L CB -1.323 40.729 42.059 -0.013 0.000 0.899 10 L HN 0.877 nan 8.230 nan 0.000 0.433 11 A N -0.698 122.109 122.820 -0.022 0.000 1.902 11 A HA -0.224 4.096 4.320 0.001 0.000 0.217 11 A C 2.144 179.710 177.584 -0.029 0.000 1.181 11 A CA 1.842 53.863 52.037 -0.027 0.000 0.623 11 A CB -0.609 18.381 19.000 -0.016 0.000 0.818 11 A HN 0.625 nan 8.150 nan 0.000 0.443 12 E N -0.113 120.087 120.200 -0.001 0.000 2.106 12 E HA -0.126 4.224 4.350 0.001 0.000 0.192 12 E C 1.959 178.528 176.600 -0.051 0.000 0.984 12 E CA 0.982 57.384 56.400 0.004 0.000 0.806 12 E CB -0.315 29.470 29.700 0.141 0.000 0.750 12 E HN 0.624 nan 8.360 nan 0.000 0.458 13 L N 0.899 122.072 121.223 -0.084 0.000 2.012 13 L HA -0.253 4.087 4.340 0.001 0.000 0.210 13 L C 2.508 179.273 176.870 -0.175 0.000 1.073 13 L CA 1.412 56.117 54.840 -0.225 0.000 0.748 13 L CB -0.414 41.368 42.059 -0.461 0.000 0.891 13 L HN 0.160 nan 8.230 nan 0.000 0.431 14 Q N -0.686 119.037 119.800 -0.129 0.000 2.291 14 Q HA -0.182 4.159 4.340 0.001 0.000 0.205 14 Q C 1.797 177.753 176.000 -0.074 0.000 0.970 14 Q CA 0.816 56.565 55.803 -0.090 0.000 0.876 14 Q CB 0.055 28.752 28.738 -0.067 0.000 0.935 14 Q HN 0.440 nan 8.270 nan 0.000 0.455 15 Q N -0.858 118.896 119.800 -0.078 0.000 2.403 15 Q HA 0.078 4.418 4.340 0.001 0.000 0.203 15 Q C 0.928 176.876 176.000 -0.087 0.000 0.932 15 Q CA 0.773 56.533 55.803 -0.072 0.000 0.945 15 Q CB 0.756 29.454 28.738 -0.067 0.000 1.045 15 Q HN 0.523 nan 8.270 nan 0.000 0.511 16 G N 0.769 109.509 108.800 -0.100 0.000 2.143 16 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 16 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 16 G C 0.085 174.902 174.900 -0.137 0.000 0.991 16 G CA 0.183 45.223 45.100 -0.100 0.000 0.689 16 G HN 0.298 nan 8.290 nan 0.000 0.522 17 L N -0.717 120.381 121.223 -0.208 0.000 2.456 17 L HA 0.493 4.833 4.340 0.001 0.000 0.257 17 L C 1.498 178.159 176.870 -0.350 0.000 1.162 17 L CA -0.742 53.862 54.840 -0.392 0.000 0.808 17 L CB 0.373 42.061 42.059 -0.619 0.000 1.136 17 L HN 0.400 nan 8.230 nan 0.000 0.466 18 H N 0.121 119.198 119.070 0.011 0.000 2.776 18 H HA -0.207 4.350 4.556 0.000 0.000 0.300 18 H C 1.245 176.590 175.328 0.028 0.000 1.161 18 H CA 0.788 56.872 56.048 0.059 0.000 1.147 18 H CB -1.387 28.468 29.762 0.155 0.000 1.366 18 H HN 0.698 nan 8.280 nan 0.000 0.397 19 Q N 0.062 119.893 119.800 0.052 0.000 2.061 19 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 19 Q C 1.498 177.541 176.000 0.073 0.000 0.984 19 Q CA 1.823 57.655 55.803 0.048 0.000 0.846 19 Q CB 0.097 28.843 28.738 0.013 0.000 0.902 19 Q HN 0.469 nan 8.270 nan 0.000 0.421 20 D N 0.313 120.756 120.400 0.072 0.000 2.117 20 D HA -0.128 4.512 4.640 0.001 0.000 0.198 20 D C 1.733 178.084 176.300 0.086 0.000 0.982 20 D CA 1.053 55.089 54.000 0.061 0.000 0.828 20 D CB -0.016 40.818 40.800 0.055 0.000 0.967 20 D HN 0.219 nan 8.370 nan 0.000 0.464 21 E N 0.049 120.343 120.200 0.157 0.000 2.077 21 E HA -0.134 4.217 4.350 0.001 0.000 0.193 21 E C 1.780 178.505 176.600 0.207 0.000 0.989 21 E CA 0.473 57.013 56.400 0.234 0.000 0.800 21 E CB -0.318 29.610 29.700 0.379 0.000 0.746 21 E HN 0.206 nan 8.360 nan 0.000 0.452 22 F N 1.223 121.052 119.950 -0.203 0.000 2.102 22 F HA -0.106 4.422 4.527 0.000 0.000 0.298 22 F C 2.395 178.014 175.800 -0.302 0.000 1.105 22 F CA 1.560 59.206 58.000 -0.590 0.000 1.239 22 F CB -0.118 38.395 39.000 -0.811 0.000 0.991 22 F HN -0.173 nan 8.300 nan 0.000 0.474 23 R N 0.022 120.408 120.500 -0.190 0.000 2.091 23 R HA -0.165 4.175 4.340 0.001 0.000 0.238 23 R C 2.453 178.657 176.300 -0.159 0.000 1.136 23 R CA 1.791 57.771 56.100 -0.201 0.000 0.959 23 R CB -0.190 30.066 30.300 -0.073 0.000 0.856 23 R HN 0.224 nan 8.270 nan 0.000 0.437 24 R N -0.619 119.837 120.500 -0.072 0.000 2.073 24 R HA -0.113 4.227 4.340 0.001 0.000 0.229 24 R C 2.619 178.901 176.300 -0.030 0.000 1.120 24 R CA 1.301 57.383 56.100 -0.029 0.000 0.967 24 R CB -0.691 29.621 30.300 0.019 0.000 0.862 24 R HN 0.359 nan 8.270 nan 0.000 0.436 25 C N 1.186 120.477 119.300 -0.015 0.000 2.393 25 C HA -0.137 4.323 4.460 0.001 0.000 0.276 25 C C 2.477 177.433 174.990 -0.058 0.000 1.215 25 C CA 1.004 60.036 59.018 0.023 0.000 1.743 25 C CB -1.040 26.791 27.740 0.151 0.000 2.044 25 C HN 0.457 nan 8.230 nan 0.000 0.464 26 L N 0.662 121.735 121.223 -0.249 0.000 2.013 26 L HA -0.172 4.168 4.340 0.001 0.000 0.212 26 L C 3.123 179.939 176.870 -0.089 0.000 1.073 26 L CA 2.244 56.958 54.840 -0.210 0.000 0.753 26 L CB -0.904 40.922 42.059 -0.389 0.000 0.890 26 L HN 0.452 nan 8.230 nan 0.000 0.432 27 R N 0.076 120.523 120.500 -0.089 0.000 2.073 27 R HA -0.131 4.210 4.340 0.001 0.000 0.229 27 R C 1.441 177.723 176.300 -0.029 0.000 1.120 27 R CA 1.798 57.867 56.100 -0.052 0.000 0.967 27 R CB -0.119 30.150 30.300 -0.051 0.000 0.862 27 R HN 0.344 nan 8.270 nan 0.000 0.436 28 D N -0.162 120.227 120.400 -0.018 0.000 2.327 28 D HA 0.022 4.663 4.640 0.001 0.000 0.205 28 D C 1.300 177.604 176.300 0.007 0.000 0.989 28 D CA 0.842 54.838 54.000 -0.006 0.000 0.873 28 D CB 0.418 41.218 40.800 0.002 0.000 0.955 28 D HN 0.282 nan 8.370 nan 0.000 0.515 29 K N -0.972 119.446 120.400 0.030 0.000 2.353 29 K HA 0.240 4.560 4.320 0.001 0.000 0.206 29 K C 1.145 177.797 176.600 0.087 0.000 1.191 29 K CA 0.641 56.965 56.287 0.061 0.000 0.897 29 K CB 1.160 33.717 32.500 0.095 0.000 1.283 29 K HN 0.003 nan 8.250 nan 0.000 0.477 30 G N 2.735 111.598 108.800 0.105 0.000 2.160 30 G HA2 -0.241 3.719 3.960 0.001 0.000 0.251 30 G HA3 -0.241 3.719 3.960 0.001 0.000 0.251 30 G C -0.107 174.911 174.900 0.196 0.000 1.008 30 G CA 0.934 46.118 45.100 0.139 0.000 0.724 30 G HN 0.345 nan 8.290 nan 0.000 0.514 31 L N -2.828 118.534 121.223 0.232 0.000 2.556 31 L HA 0.958 5.298 4.340 0.001 0.000 0.257 31 L C -0.702 176.299 176.870 0.219 0.000 0.955 31 L CA -1.605 53.289 54.840 0.090 0.000 0.850 31 L CB 1.794 43.885 42.059 0.053 0.000 1.398 31 L HN 0.755 nan 8.230 nan 0.000 0.412 32 F N -0.803 119.119 119.950 -0.046 0.000 2.744 32 F HA 0.608 5.135 4.527 0.000 0.000 0.311 32 F C -1.776 173.967 175.800 -0.096 0.000 1.144 32 F CA -1.199 56.823 58.000 0.037 0.000 0.938 32 F CB 0.505 39.727 39.000 0.370 0.000 1.292 32 F HN 0.474 nan 8.300 nan 0.000 0.444 33 Y N 1.514 121.895 120.300 0.134 0.000 2.307 33 Y HA 0.636 5.186 4.550 0.001 0.000 0.324 33 Y C -0.350 175.681 175.900 0.218 0.000 1.238 33 Y CA -0.514 57.613 58.100 0.045 0.000 1.280 33 Y CB 1.492 39.934 38.460 -0.029 0.000 1.248 33 Y HN 0.671 nan 8.280 nan 0.000 0.508 34 L N 3.325 124.726 121.223 0.297 0.000 2.404 34 L HA 0.504 4.845 4.340 0.001 0.000 0.272 34 L C -0.187 176.764 176.870 0.135 0.000 0.980 34 L CA -0.272 54.730 54.840 0.270 0.000 0.836 34 L CB 1.316 43.522 42.059 0.245 0.000 1.238 34 L HN 0.778 nan 8.230 nan 0.000 0.408 35 T N -0.590 114.023 114.554 0.098 0.000 2.923 35 T HA 0.497 4.848 4.350 0.001 0.000 0.281 35 T C -0.348 174.368 174.700 0.026 0.000 0.995 35 T CA -0.470 61.652 62.100 0.036 0.000 0.985 35 T CB 1.109 69.980 68.868 0.004 0.000 1.114 35 T HN 0.585 nan 8.240 nan 0.000 0.548 36 D N -0.529 119.873 120.400 0.004 0.000 2.689 36 D HA -0.145 4.496 4.640 0.001 0.000 0.237 36 D C 0.853 177.149 176.300 -0.007 0.000 1.148 36 D CA 0.960 54.958 54.000 -0.004 0.000 0.656 36 D CB -1.841 38.959 40.800 -0.001 0.000 1.050 36 D HN 0.928 nan 8.370 nan 0.000 0.426 37 C N -2.853 116.440 119.300 -0.012 0.000 3.386 37 C HA 0.704 5.165 4.460 0.001 0.000 0.279 37 C C 1.737 176.701 174.990 -0.044 0.000 1.508 37 C CA 0.449 59.452 59.018 -0.025 0.000 1.801 37 C CB 0.069 27.799 27.740 -0.016 0.000 2.798 37 C HN 0.859 nan 8.230 nan 0.000 0.605 38 G N 1.396 110.175 108.800 -0.036 0.000 2.141 38 G HA2 -0.201 3.759 3.960 0.001 0.000 0.242 38 G HA3 -0.201 3.759 3.960 0.001 0.000 0.242 38 G C -0.261 174.617 174.900 -0.038 0.000 0.982 38 G CA 0.382 45.458 45.100 -0.041 0.000 0.662 38 G HN 0.658 nan 8.290 nan 0.000 0.527 39 L N 2.552 123.758 121.223 -0.029 0.000 2.387 39 L HA 0.426 4.767 4.340 0.001 0.000 0.259 39 L C 0.920 177.798 176.870 0.014 0.000 1.050 39 L CA -0.196 54.638 54.840 -0.011 0.000 0.922 39 L CB 1.076 43.118 42.059 -0.028 0.000 1.280 39 L HN 0.345 nan 8.230 nan 0.000 0.449 40 T N -3.812 110.752 114.554 0.016 0.000 2.899 40 T HA 0.132 4.483 4.350 0.001 0.000 0.284 40 T C 0.774 175.494 174.700 0.033 0.000 1.004 40 T CA -0.699 61.408 62.100 0.013 0.000 1.043 40 T CB 2.081 70.948 68.868 -0.001 0.000 1.013 40 T HN 0.347 nan 8.240 nan 0.000 0.518 41 D N 0.696 121.118 120.400 0.036 0.000 2.182 41 D HA -0.102 4.538 4.640 0.001 0.000 0.201 41 D C 2.006 178.327 176.300 0.034 0.000 0.986 41 D CA 1.483 55.525 54.000 0.070 0.000 0.847 41 D CB -0.332 40.520 40.800 0.087 0.000 0.942 41 D HN 0.672 nan 8.370 nan 0.000 0.467 42 T N -0.105 114.453 114.554 0.007 0.000 2.652 42 T HA -0.177 4.173 4.350 0.001 0.000 0.267 42 T C 1.663 176.329 174.700 -0.058 0.000 1.039 42 T CA 1.603 63.692 62.100 -0.019 0.000 1.153 42 T CB -0.271 68.584 68.868 -0.020 0.000 0.863 42 T HN 0.298 nan 8.240 nan 0.000 0.428 43 E N 0.512 120.676 120.200 -0.060 0.000 2.038 43 E HA -0.135 4.215 4.350 0.001 0.000 0.195 43 E C 2.157 178.606 176.600 -0.252 0.000 1.000 43 E CA 1.117 57.445 56.400 -0.121 0.000 0.803 43 E CB -0.366 29.317 29.700 -0.029 0.000 0.750 43 E HN 0.230 nan 8.360 nan 0.000 0.448 44 L N 1.595 122.736 121.223 -0.136 0.000 2.021 44 L HA -0.275 4.065 4.340 0.001 0.000 0.215 44 L C 1.765 178.515 176.870 -0.200 0.000 1.074 44 L CA 1.971 56.702 54.840 -0.181 0.000 0.760 44 L CB -0.248 41.853 42.059 0.069 0.000 0.889 44 L HN -0.064 nan 8.230 nan 0.000 0.433 45 K N -0.626 119.713 120.400 -0.102 0.000 2.097 45 K HA -0.079 4.242 4.320 0.001 0.000 0.205 45 K C 2.388 178.889 176.600 -0.164 0.000 1.050 45 K CA 1.322 57.556 56.287 -0.088 0.000 0.938 45 K CB -0.943 31.540 32.500 -0.028 0.000 0.718 45 K HN 0.478 nan 8.250 nan 0.000 0.442 46 S N 0.922 116.497 115.700 -0.208 0.000 2.365 46 S HA -0.182 4.289 4.470 0.001 0.000 0.225 46 S C 2.028 176.419 174.600 -0.349 0.000 1.039 46 S CA 1.583 59.641 58.200 -0.236 0.000 1.033 46 S CB -0.158 62.904 63.200 -0.230 0.000 0.887 46 S HN 0.395 nan 8.310 nan 0.000 0.447 47 A N 1.105 123.573 122.820 -0.587 0.000 1.897 47 A HA -0.014 4.307 4.320 0.001 0.000 0.215 47 A C 2.105 179.421 177.584 -0.446 0.000 1.181 47 A CA 1.740 53.259 52.037 -0.864 0.000 0.620 47 A CB -0.679 17.134 19.000 -1.979 0.000 0.821 47 A HN 0.636 nan 8.150 nan 0.000 0.443 48 K N -0.429 119.749 120.400 -0.370 0.000 2.097 48 K HA -0.205 4.115 4.320 0.001 0.000 0.206 48 K C 1.210 177.728 176.600 -0.138 0.000 1.049 48 K CA 1.755 57.925 56.287 -0.196 0.000 0.933 48 K CB -0.202 32.349 32.500 0.084 0.000 0.717 48 K HN 0.362 nan 8.250 nan 0.000 0.442 49 D N 0.814 121.141 120.400 -0.122 0.000 2.097 49 D HA -0.148 4.492 4.640 0.001 0.000 0.197 49 D C 1.864 178.114 176.300 -0.083 0.000 0.984 49 D CA 0.755 54.712 54.000 -0.073 0.000 0.826 49 D CB -0.153 40.608 40.800 -0.064 0.000 0.973 49 D HN 0.136 nan 8.370 nan 0.000 0.460 50 L N 0.545 121.693 121.223 -0.125 0.000 2.141 50 L HA -0.072 4.269 4.340 0.001 0.000 0.209 50 L C 2.222 179.019 176.870 -0.121 0.000 1.094 50 L CA 1.059 55.835 54.840 -0.108 0.000 0.763 50 L CB -0.390 41.577 42.059 -0.152 0.000 0.908 50 L HN -0.099 nan 8.230 nan 0.000 0.437 51 V N -0.970 118.780 119.914 -0.274 0.000 2.488 51 V HA -0.166 3.955 4.120 0.001 0.000 0.246 51 V C 2.329 178.098 176.094 -0.540 0.000 1.046 51 V CA 1.085 63.105 62.300 -0.467 0.000 1.053 51 V CB -0.075 31.235 31.823 -0.854 0.000 0.679 51 V HN 0.308 nan 8.190 nan 0.000 0.458 52 I N 0.524 120.896 120.570 -0.330 0.000 2.315 52 I HA -0.171 3.999 4.170 0.001 0.000 0.248 52 I C 2.323 178.445 176.117 0.007 0.000 1.117 52 I CA 2.096 63.320 61.300 -0.126 0.000 1.404 52 I CB -1.193 36.819 38.000 0.020 0.000 1.071 52 I HN 0.447 nan 8.210 nan 0.000 0.419 53 D N 0.788 121.227 120.400 0.065 0.000 2.123 53 D HA -0.279 4.361 4.640 0.001 0.000 0.196 53 D C 2.143 178.595 176.300 0.254 0.000 0.992 53 D CA 1.381 55.518 54.000 0.228 0.000 0.833 53 D CB -0.176 40.710 40.800 0.143 0.000 0.954 53 D HN 0.213 nan 8.370 nan 0.000 0.455 54 F N -0.201 119.750 119.950 0.002 0.000 2.146 54 F HA -0.094 4.433 4.527 0.001 0.000 0.298 54 F C 1.931 177.772 175.800 0.067 0.000 1.096 54 F CA 0.983 58.979 58.000 -0.007 0.000 1.275 54 F CB -0.341 38.624 39.000 -0.058 0.000 1.008 54 F HN -0.078 nan 8.300 nan 0.000 0.480 55 F N 1.159 121.121 119.950 0.020 0.000 2.095 55 F HA -0.203 4.325 4.527 0.000 0.000 0.298 55 F C 2.454 178.110 175.800 -0.239 0.000 1.104 55 F CA 1.628 59.593 58.000 -0.058 0.000 1.232 55 F CB -1.370 37.651 39.000 0.035 0.000 0.987 55 F HN 0.146 nan 8.300 nan 0.000 0.475 56 E N -1.580 118.557 120.200 -0.104 0.000 2.122 56 E HA -0.125 4.225 4.350 0.001 0.000 0.190 56 E C 1.455 177.693 176.600 -0.602 0.000 0.977 56 E CA 1.233 57.374 56.400 -0.432 0.000 0.820 56 E CB -0.167 29.146 29.700 -0.646 0.000 0.770 56 E HN 0.551 nan 8.360 nan 0.000 0.462 57 H N -1.007 118.002 119.070 -0.103 0.000 2.827 57 H HA 0.237 4.794 4.556 0.000 0.000 0.269 57 H C 0.624 175.846 175.328 -0.177 0.000 1.031 57 H CA 0.059 56.045 56.048 -0.102 0.000 1.202 57 H CB 0.913 30.650 29.762 -0.042 0.000 1.511 57 H HN -0.007 nan 8.280 nan 0.000 0.517 58 G N 1.141 109.750 108.800 -0.319 0.000 2.442 58 G HA2 0.276 4.236 3.960 0.001 0.000 0.249 58 G HA3 0.276 4.236 3.960 0.001 0.000 0.249 58 G C 0.326 174.983 174.900 -0.406 0.000 1.263 58 G CA -0.247 44.533 45.100 -0.533 0.000 0.846 58 G HN 0.351 nan 8.290 nan 0.000 0.555 59 S N 1.419 116.968 115.700 -0.253 0.000 2.596 59 S HA 0.114 4.584 4.470 0.001 0.000 0.260 59 S C 1.176 175.641 174.600 -0.225 0.000 1.336 59 S CA 0.041 58.134 58.200 -0.179 0.000 0.993 59 S CB 1.106 64.249 63.200 -0.096 0.000 0.923 59 S HN 0.634 nan 8.310 nan 0.000 0.567 60 E N 1.609 121.717 120.200 -0.154 0.000 2.097 60 E HA -0.111 4.239 4.350 0.001 0.000 0.196 60 E C 2.127 178.668 176.600 -0.099 0.000 1.000 60 E CA 1.611 57.936 56.400 -0.125 0.000 0.804 60 E CB -0.936 28.723 29.700 -0.070 0.000 0.740 60 E HN 0.767 nan 8.360 nan 0.000 0.454 61 A N 0.850 123.626 122.820 -0.073 0.000 1.930 61 A HA -0.187 4.133 4.320 0.001 0.000 0.217 61 A C 2.000 179.565 177.584 -0.033 0.000 1.175 61 A CA 1.498 53.511 52.037 -0.041 0.000 0.627 61 A CB -0.349 18.634 19.000 -0.028 0.000 0.815 61 A HN 0.222 nan 8.150 nan 0.000 0.443 62 E N -0.224 119.944 120.200 -0.053 0.000 2.076 62 E HA -0.115 4.235 4.350 0.001 0.000 0.190 62 E C 2.014 178.648 176.600 0.057 0.000 0.979 62 E CA 1.048 57.461 56.400 0.021 0.000 0.807 62 E CB -0.069 29.666 29.700 0.058 0.000 0.761 62 E HN 0.558 nan 8.360 nan 0.000 0.454 63 K N 0.651 120.954 120.400 -0.161 0.000 2.026 63 K HA -0.167 4.153 4.320 0.001 0.000 0.208 63 K C 2.250 178.843 176.600 -0.012 0.000 1.048 63 K CA 1.087 57.227 56.287 -0.244 0.000 0.929 63 K CB -0.148 31.952 32.500 -0.667 0.000 0.713 63 K HN -0.030 nan 8.250 nan 0.000 0.439 64 R N 0.973 121.468 120.500 -0.008 0.000 2.103 64 R HA -0.168 4.173 4.340 0.001 0.000 0.242 64 R C 2.078 178.403 176.300 0.041 0.000 1.142 64 R CA 1.617 57.739 56.100 0.035 0.000 0.960 64 R CB -0.268 30.040 30.300 0.012 0.000 0.858 64 R HN 0.215 nan 8.270 nan 0.000 0.439 65 A N 0.284 123.123 122.820 0.032 0.000 2.121 65 A HA -0.042 4.279 4.320 0.001 0.000 0.218 65 A C 1.590 179.187 177.584 0.022 0.000 1.154 65 A CA 1.289 53.340 52.037 0.023 0.000 0.679 65 A CB 0.023 19.033 19.000 0.016 0.000 0.795 65 A HN 0.334 nan 8.150 nan 0.000 0.458 66 V N -3.770 116.178 119.914 0.056 0.000 2.988 66 V HA 0.324 4.445 4.120 0.001 0.000 0.356 66 V C -0.035 176.131 176.094 0.121 0.000 1.380 66 V CA -0.143 62.184 62.300 0.046 0.000 1.184 66 V CB -0.414 31.399 31.823 -0.016 0.000 1.204 66 V HN 0.103 nan 8.190 nan 0.000 0.530 67 T N 1.718 116.346 114.554 0.123 0.000 2.771 67 T HA 0.468 4.819 4.350 0.001 0.000 0.281 67 T C 0.447 175.175 174.700 0.047 0.000 0.982 67 T CA 0.079 62.258 62.100 0.132 0.000 0.978 67 T CB 1.439 70.414 68.868 0.178 0.000 0.930 67 T HN 0.464 nan 8.240 nan 0.000 0.447 68 S N 4.607 120.315 115.700 0.013 0.000 2.573 68 S HA 0.128 4.598 4.470 0.001 0.000 0.277 68 S C -0.802 173.796 174.600 -0.003 0.000 1.346 68 S CA -1.007 57.186 58.200 -0.012 0.000 1.034 68 S CB 0.590 63.770 63.200 -0.034 0.000 0.879 68 S HN 0.606 nan 8.310 nan 0.000 0.528 69 P HA 0.053 nan 4.420 nan 0.000 0.225 69 P C 0.247 177.543 177.300 -0.007 0.000 1.156 69 P CA 0.566 63.664 63.100 -0.003 0.000 0.787 69 P CB 0.197 31.894 31.700 -0.005 0.000 0.802 70 V N 3.091 122.997 119.914 -0.013 0.000 2.435 70 V HA 0.373 4.494 4.120 0.001 0.000 0.290 70 V C -2.284 173.796 176.094 -0.022 0.000 1.030 70 V CA -2.589 59.702 62.300 -0.016 0.000 0.881 70 V CB 1.947 33.760 31.823 -0.017 0.000 0.983 70 V HN -0.063 nan 8.190 nan 0.000 0.445 71 P HA 0.195 nan 4.420 nan 0.000 0.219 71 P C 0.492 177.767 177.300 -0.043 0.000 1.832 71 P CA -0.168 62.911 63.100 -0.035 0.000 1.014 71 P CB 0.017 31.698 31.700 -0.031 0.000 1.939 72 T N -3.241 111.286 114.554 -0.044 0.000 3.081 72 T HA 0.110 4.461 4.350 0.001 0.000 0.250 72 T C 1.137 175.805 174.700 -0.052 0.000 1.100 72 T CA -0.158 61.916 62.100 -0.043 0.000 1.038 72 T CB -0.698 68.149 68.868 -0.035 0.000 0.962 72 T HN 0.170 nan 8.240 nan 0.000 0.516 73 M N 0.250 119.807 119.600 -0.072 0.000 2.461 73 M HA -0.241 4.240 4.480 0.001 0.000 0.203 73 M C 1.216 177.469 176.300 -0.078 0.000 0.428 73 M CA 0.584 55.834 55.300 -0.084 0.000 0.509 73 M CB -1.379 31.179 32.600 -0.071 0.000 1.851 73 M HN 0.380 nan 8.290 nan 0.000 0.834 74 R N 0.602 121.050 120.500 -0.087 0.000 2.123 74 R HA 0.166 4.507 4.340 0.001 0.000 0.209 74 R C 0.376 176.588 176.300 -0.147 0.000 1.078 74 R CA 0.691 56.734 56.100 -0.093 0.000 1.028 74 R CB 0.666 30.922 30.300 -0.073 0.000 0.939 74 R HN 0.263 nan 8.270 nan 0.000 0.463 75 R N -0.448 119.947 120.500 -0.175 0.000 2.651 75 R HA 0.359 4.699 4.340 0.001 0.000 0.278 75 R C -0.301 175.838 176.300 -0.269 0.000 1.010 75 R CA 0.165 56.114 56.100 -0.252 0.000 0.896 75 R CB 1.733 31.906 30.300 -0.212 0.000 1.211 75 R HN 0.442 nan 8.270 nan 0.000 0.456 76 G N 2.057 110.588 108.800 -0.448 0.000 2.553 76 G HA2 -0.309 3.652 3.960 0.001 0.000 0.242 76 G HA3 -0.309 3.652 3.960 0.001 0.000 0.242 76 G C -0.903 173.961 174.900 -0.060 0.000 1.277 76 G CA -0.017 44.937 45.100 -0.244 0.000 0.910 76 G HN 0.480 nan 8.290 nan 0.000 0.576 77 F N 1.690 121.684 119.950 0.073 0.000 2.385 77 F HA 0.689 5.216 4.527 0.000 0.000 0.336 77 F C 0.444 176.284 175.800 0.067 0.000 1.100 77 F CA 0.292 58.410 58.000 0.198 0.000 1.116 77 F CB 1.953 41.143 39.000 0.318 0.000 1.166 77 F HN 0.559 nan 8.300 nan 0.000 0.511 78 T N 4.846 118.907 114.554 -0.822 0.000 2.890 78 T HA 0.541 4.891 4.350 0.001 0.000 0.295 78 T C 0.142 174.133 174.700 -1.183 0.000 0.993 78 T CA -0.589 61.079 62.100 -0.720 0.000 0.979 78 T CB 1.141 69.789 68.868 -0.367 0.000 0.967 78 T HN 0.913 nan 8.240 nan 0.000 0.441 98 S N 0.559 116.086 115.700 -0.288 0.000 2.716 98 S HA 0.596 5.066 4.470 0.001 0.000 0.277 98 S C -1.905 172.461 174.600 -0.389 0.000 0.874 98 S CA -0.376 57.572 58.200 -0.420 0.000 1.049 98 S CB -0.078 62.633 63.200 -0.815 0.000 1.319 98 S HN 0.488 nan 8.310 nan 0.000 0.457 99 M N 1.911 121.243 119.600 -0.447 0.000 2.531 99 M HA 0.644 5.125 4.480 0.001 0.000 0.286 99 M C -1.346 174.603 176.300 -0.586 0.000 1.232 99 M CA -0.512 54.358 55.300 -0.717 0.000 0.877 99 M CB 2.400 34.315 32.600 -1.141 0.000 1.726 99 M HN 0.739 nan 8.290 nan 0.000 0.463 100 C N 1.155 120.170 119.300 -0.475 0.000 2.797 100 C HA 0.686 5.146 4.460 0.001 0.000 0.306 100 C C -1.480 173.671 174.990 0.268 0.000 1.207 100 C CA -0.759 58.241 59.018 -0.030 0.000 1.507 100 C CB 1.915 29.563 27.740 -0.154 0.000 2.028 100 C HN 0.807 nan 8.230 nan 0.000 0.475 101 Y N 1.534 122.070 120.300 0.393 0.000 2.338 101 Y HA 0.627 5.178 4.550 0.001 0.000 0.333 101 Y C -0.149 175.863 175.900 0.186 0.000 0.968 101 Y CA -0.018 58.249 58.100 0.279 0.000 1.123 101 Y CB 1.382 39.956 38.460 0.190 0.000 1.165 101 Y HN 0.737 nan 8.280 nan 0.000 0.452 102 S N 7.083 122.373 115.700 -0.684 0.000 2.568 102 S HA 0.835 5.305 4.470 0.001 0.000 0.302 102 S C -0.779 173.490 174.600 -0.550 0.000 1.082 102 S CA -0.873 57.083 58.200 -0.407 0.000 1.009 102 S CB 1.519 64.584 63.200 -0.226 0.000 1.069 102 S HN 0.755 nan 8.310 nan 0.000 0.500 103 M N 0.335 119.835 119.600 -0.166 0.000 2.578 103 M HA 0.892 5.373 4.480 0.001 0.000 0.276 103 M C -0.588 175.639 176.300 -0.122 0.000 1.245 103 M CA -0.714 54.503 55.300 -0.137 0.000 0.871 103 M CB 1.592 34.259 32.600 0.112 0.000 1.722 103 M HN 0.718 nan 8.290 nan 0.000 0.473 104 G N -0.018 108.571 108.800 -0.351 0.000 3.021 104 G HA2 0.499 4.459 3.960 0.001 0.000 0.290 104 G HA3 0.499 4.459 3.960 0.001 0.000 0.290 104 G C 0.262 174.679 174.900 -0.806 0.000 1.291 104 G CA 0.074 44.912 45.100 -0.437 0.000 0.834 104 G HN 0.933 nan 8.290 nan 0.000 0.564 105 T N -2.554 111.757 114.554 -0.405 0.000 2.995 105 T HA 0.469 4.819 4.350 0.001 0.000 0.269 105 T C 0.871 175.493 174.700 -0.131 0.000 1.091 105 T CA 1.681 63.651 62.100 -0.216 0.000 1.128 105 T CB -0.133 68.763 68.868 0.046 0.000 0.891 105 T HN 1.664 nan 8.240 nan 0.000 0.492 106 A N 0.211 122.949 122.820 -0.135 0.000 2.557 106 A HA 0.546 4.866 4.320 0.001 0.000 0.292 106 A C -0.934 176.588 177.584 -0.104 0.000 1.139 106 A CA -0.203 51.790 52.037 -0.073 0.000 0.665 106 A CB 0.217 19.204 19.000 -0.020 0.000 1.285 106 A HN 0.123 nan 8.150 nan 0.000 0.433 107 D N 0.359 120.714 120.400 -0.076 0.000 2.708 107 D HA -0.130 4.511 4.640 0.001 0.000 0.236 107 D C -0.259 175.934 176.300 -0.178 0.000 1.146 107 D CA 1.124 55.065 54.000 -0.098 0.000 0.662 107 D CB -1.157 39.595 40.800 -0.081 0.000 1.059 107 D HN 0.520 nan 8.370 nan 0.000 0.428 108 N N 0.155 118.710 118.700 -0.241 0.000 2.463 108 N HA 0.502 5.242 4.740 0.001 0.000 0.270 108 N C 0.452 175.639 175.510 -0.540 0.000 1.205 108 N CA -0.156 52.599 53.050 -0.491 0.000 0.974 108 N CB 1.092 39.134 38.487 -0.742 0.000 1.197 108 N HN 0.165 nan 8.380 nan 0.000 0.504 109 L N 1.755 122.604 121.223 -0.623 0.000 2.343 109 L HA 0.491 4.831 4.340 0.001 0.000 0.278 109 L C -1.035 175.560 176.870 -0.457 0.000 0.996 109 L CA -0.484 54.121 54.840 -0.392 0.000 0.831 109 L CB 0.741 42.679 42.059 -0.202 0.000 1.232 109 L HN 0.335 nan 8.230 nan 0.000 0.413 110 F N 2.935 122.788 119.950 -0.161 0.000 2.507 110 F HA 0.407 4.935 4.527 0.000 0.000 0.325 110 F C -1.484 173.996 175.800 -0.532 0.000 1.116 110 F CA -1.572 56.192 58.000 -0.392 0.000 0.930 110 F CB 1.820 40.723 39.000 -0.162 0.000 1.146 110 F HN 0.315 nan 8.300 nan 0.000 0.447 111 P HA -0.071 nan 4.420 nan 0.000 0.219 111 P C -0.430 176.683 177.300 -0.311 0.000 1.146 111 P CA 1.062 63.728 63.100 -0.723 0.000 0.808 111 P CB 0.226 31.035 31.700 -1.486 0.000 0.779 112 S N -5.041 110.539 115.700 -0.200 0.000 2.663 112 S HA 0.440 4.911 4.470 0.001 0.000 0.264 112 S C 1.059 175.655 174.600 -0.007 0.000 1.112 112 S CA -0.360 57.810 58.200 -0.049 0.000 0.823 112 S CB 0.553 63.742 63.200 -0.017 0.000 1.111 112 S HN 0.012 nan 8.310 nan 0.000 0.476 113 G N 0.246 109.042 108.800 -0.007 0.000 2.403 113 G HA2 -0.060 3.900 3.960 0.001 0.000 0.216 113 G HA3 -0.060 3.900 3.960 0.001 0.000 0.216 113 G C 0.810 175.697 174.900 -0.022 0.000 1.154 113 G CA 1.031 46.117 45.100 -0.024 0.000 0.784 113 G HN 0.780 nan 8.290 nan 0.000 0.538 114 D N -0.131 120.274 120.400 0.008 0.000 2.097 114 D HA -0.125 4.515 4.640 0.001 0.000 0.195 114 D C 2.049 178.375 176.300 0.043 0.000 0.989 114 D CA 0.745 54.752 54.000 0.013 0.000 0.827 114 D CB -0.096 40.713 40.800 0.015 0.000 0.966 114 D HN 0.217 nan 8.370 nan 0.000 0.456 115 F N 2.142 122.034 119.950 -0.097 0.000 2.091 115 F HA -0.201 4.326 4.527 0.000 0.000 0.299 115 F C 2.412 178.145 175.800 -0.111 0.000 1.103 115 F CA 1.831 59.781 58.000 -0.083 0.000 1.228 115 F CB -0.360 38.508 39.000 -0.220 0.000 0.984 115 F HN -0.049 nan 8.300 nan 0.000 0.477 116 E N -0.086 120.128 120.200 0.024 0.000 2.058 116 E HA -0.268 4.082 4.350 0.001 0.000 0.194 116 E C 2.350 178.767 176.600 -0.305 0.000 0.997 116 E CA 1.632 57.698 56.400 -0.557 0.000 0.801 116 E CB -0.108 29.168 29.700 -0.707 0.000 0.746 116 E HN 0.431 nan 8.360 nan 0.000 0.450 117 R N 0.066 120.480 120.500 -0.143 0.000 2.081 117 R HA -0.112 4.229 4.340 0.001 0.000 0.235 117 R C 2.489 178.756 176.300 -0.055 0.000 1.131 117 R CA 1.628 57.680 56.100 -0.081 0.000 0.960 117 R CB -0.363 29.903 30.300 -0.056 0.000 0.856 117 R HN 0.282 nan 8.270 nan 0.000 0.436 118 I N -1.036 119.494 120.570 -0.068 0.000 2.233 118 I HA -0.224 3.946 4.170 0.001 0.000 0.243 118 I C 1.841 177.857 176.117 -0.168 0.000 1.093 118 I CA 1.226 62.441 61.300 -0.141 0.000 1.380 118 I CB -0.197 37.674 38.000 -0.215 0.000 1.067 118 I HN 0.197 nan 8.210 nan 0.000 0.413 119 W N 0.827 122.039 121.300 -0.147 0.000 2.402 119 W HA -0.126 4.534 4.660 0.000 0.000 0.286 119 W C 2.738 179.421 176.519 0.272 0.000 1.221 119 W CA 1.260 58.656 57.345 0.085 0.000 1.257 119 W CB -0.843 28.690 29.460 0.122 0.000 1.120 119 W HN -0.007 nan 8.180 nan 0.000 0.551 120 T N -0.402 114.323 114.554 0.284 0.000 2.674 120 T HA -0.298 4.052 4.350 0.001 0.000 0.265 120 T C 1.712 176.557 174.700 0.241 0.000 1.039 120 T CA 1.744 64.001 62.100 0.262 0.000 1.150 120 T CB -0.478 68.449 68.868 0.098 0.000 0.864 120 T HN 0.211 nan 8.240 nan 0.000 0.427 121 Q N -0.557 119.321 119.800 0.131 0.000 2.061 121 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 121 Q C 2.173 178.243 176.000 0.117 0.000 0.984 121 Q CA 1.669 57.528 55.803 0.094 0.000 0.846 121 Q CB -0.285 28.470 28.738 0.028 0.000 0.902 121 Q HN 0.618 nan 8.270 nan 0.000 0.421 122 Y N 0.177 120.432 120.300 -0.075 0.000 2.145 122 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 122 Y C 1.837 177.736 175.900 -0.001 0.000 1.145 122 Y CA 1.640 59.646 58.100 -0.156 0.000 1.148 122 Y CB -0.796 37.382 38.460 -0.471 0.000 0.981 122 Y HN 0.271 nan 8.280 nan 0.000 0.507 123 F N 1.092 121.049 119.950 0.012 0.000 2.091 123 F HA -0.279 4.248 4.527 0.000 0.000 0.299 123 F C 1.958 177.800 175.800 0.069 0.000 1.103 123 F CA 2.434 60.492 58.000 0.096 0.000 1.228 123 F CB -0.433 38.757 39.000 0.317 0.000 0.984 123 F HN 0.060 nan 8.300 nan 0.000 0.477 124 D N -0.300 120.260 120.400 0.266 0.000 2.117 124 D HA -0.111 4.530 4.640 0.001 0.000 0.198 124 D C 2.377 178.650 176.300 -0.046 0.000 0.982 124 D CA 1.080 55.193 54.000 0.188 0.000 0.828 124 D CB -0.274 40.660 40.800 0.223 0.000 0.967 124 D HN 0.267 nan 8.370 nan 0.000 0.464 125 R N 0.330 120.773 120.500 -0.096 0.000 2.103 125 R HA -0.133 4.207 4.340 0.001 0.000 0.242 125 R C 2.212 178.322 176.300 -0.317 0.000 1.142 125 R CA 1.075 57.077 56.100 -0.163 0.000 0.960 125 R CB -0.198 30.036 30.300 -0.109 0.000 0.858 125 R HN 0.340 nan 8.270 nan 0.000 0.439 126 Q N -0.476 119.012 119.800 -0.520 0.000 2.079 126 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 126 Q C 1.955 177.310 176.000 -1.074 0.000 0.974 126 Q CA 1.156 56.453 55.803 -0.842 0.000 0.840 126 Q CB -0.316 27.792 28.738 -1.050 0.000 0.898 126 Q HN 0.399 nan 8.270 nan 0.000 0.430 127 Y N 1.942 121.606 120.300 -1.060 0.000 2.314 127 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 127 Y C 2.147 177.816 175.900 -0.386 0.000 1.129 127 Y CA 1.133 58.757 58.100 -0.794 0.000 1.201 127 Y CB -0.406 37.849 38.460 -0.342 0.000 0.999 127 Y HN 0.002 nan 8.280 nan 0.000 0.541 128 T N 0.765 115.153 114.554 -0.276 0.000 2.674 128 T HA -0.150 4.200 4.350 0.001 0.000 0.265 128 T C 2.177 176.756 174.700 -0.202 0.000 1.039 128 T CA 1.758 63.714 62.100 -0.240 0.000 1.150 128 T CB -0.707 68.060 68.868 -0.168 0.000 0.864 128 T HN 0.406 nan 8.240 nan 0.000 0.427 129 A N 1.745 124.430 122.820 -0.224 0.000 1.902 129 A HA -0.121 4.200 4.320 0.001 0.000 0.217 129 A C 2.598 180.100 177.584 -0.136 0.000 1.181 129 A CA 2.322 54.259 52.037 -0.167 0.000 0.623 129 A CB -0.993 17.899 19.000 -0.181 0.000 0.818 129 A HN 0.609 nan 8.150 nan 0.000 0.443 130 S N 0.092 115.667 115.700 -0.209 0.000 2.356 130 S HA -0.225 4.245 4.470 0.001 0.000 0.223 130 S C 2.064 176.671 174.600 0.011 0.000 1.032 130 S CA 1.331 59.481 58.200 -0.083 0.000 1.005 130 S CB -0.558 62.590 63.200 -0.087 0.000 0.867 130 S HN 0.612 nan 8.310 nan 0.000 0.449 131 R N 1.527 122.012 120.500 -0.025 0.000 2.091 131 R HA 0.027 4.368 4.340 0.001 0.000 0.238 131 R C 2.798 179.095 176.300 -0.005 0.000 1.136 131 R CA 1.347 57.434 56.100 -0.021 0.000 0.959 131 R CB -0.882 29.337 30.300 -0.137 0.000 0.856 131 R HN 0.612 nan 8.270 nan 0.000 0.437 132 A N 0.544 123.344 122.820 -0.034 0.000 1.902 132 A HA -0.115 4.205 4.320 0.001 0.000 0.217 132 A C 2.294 179.892 177.584 0.023 0.000 1.181 132 A CA 1.381 53.406 52.037 -0.020 0.000 0.623 132 A CB -0.603 18.370 19.000 -0.045 0.000 0.818 132 A HN 0.204 nan 8.150 nan 0.000 0.443 133 V N -0.354 119.592 119.914 0.053 0.000 2.453 133 V HA -0.074 4.046 4.120 0.001 0.000 0.247 133 V C 2.820 179.030 176.094 0.194 0.000 1.048 133 V CA 1.937 64.320 62.300 0.139 0.000 1.049 133 V CB -0.634 31.315 31.823 0.210 0.000 0.672 133 V HN 0.594 nan 8.190 nan 0.000 0.457 134 A N -0.008 122.911 122.820 0.165 0.000 1.908 134 A HA -0.300 4.021 4.320 0.001 0.000 0.218 134 A C 2.379 180.063 177.584 0.166 0.000 1.181 134 A CA 2.263 54.411 52.037 0.186 0.000 0.627 134 A CB -0.710 18.397 19.000 0.178 0.000 0.818 134 A HN 0.562 nan 8.150 nan 0.000 0.445 135 R N -0.691 119.880 120.500 0.119 0.000 2.096 135 R HA -0.138 4.203 4.340 0.001 0.000 0.235 135 R C 1.852 178.204 176.300 0.086 0.000 1.127 135 R CA 1.499 57.654 56.100 0.091 0.000 0.968 135 R CB -0.128 30.203 30.300 0.052 0.000 0.861 135 R HN 0.473 nan 8.270 nan 0.000 0.440 136 E N -0.015 120.238 120.200 0.089 0.000 2.106 136 E HA -0.115 4.236 4.350 0.001 0.000 0.192 136 E C 2.054 178.802 176.600 0.247 0.000 0.984 136 E CA 0.892 57.347 56.400 0.092 0.000 0.806 136 E CB -0.168 29.502 29.700 -0.051 0.000 0.750 136 E HN 0.181 nan 8.360 nan 0.000 0.458 137 V N 1.483 121.569 119.914 0.287 0.000 2.343 137 V HA -0.232 3.888 4.120 0.001 0.000 0.247 137 V C 2.488 178.647 176.094 0.109 0.000 1.051 137 V CA 1.374 63.803 62.300 0.215 0.000 1.036 137 V CB -0.511 31.427 31.823 0.192 0.000 0.654 137 V HN 0.182 nan 8.190 nan 0.000 0.451 138 L N -0.699 120.584 121.223 0.100 0.000 2.056 138 L HA -0.131 4.209 4.340 0.001 0.000 0.207 138 L C 2.719 179.611 176.870 0.037 0.000 1.078 138 L CA 1.583 56.451 54.840 0.046 0.000 0.749 138 L CB -0.567 41.514 42.059 0.036 0.000 0.901 138 L HN 0.199 nan 8.230 nan 0.000 0.433 139 R N 0.199 120.731 120.500 0.052 0.000 2.081 139 R HA -0.147 4.193 4.340 0.001 0.000 0.235 139 R C 2.354 178.676 176.300 0.038 0.000 1.131 139 R CA 1.354 57.475 56.100 0.036 0.000 0.960 139 R CB -0.249 30.068 30.300 0.028 0.000 0.856 139 R HN 0.345 nan 8.270 nan 0.000 0.436 140 A N -0.060 122.802 122.820 0.071 0.000 2.019 140 A HA -0.140 4.180 4.320 0.001 0.000 0.219 140 A C 1.905 179.495 177.584 0.010 0.000 1.164 140 A CA 1.949 54.024 52.037 0.064 0.000 0.644 140 A CB -0.533 18.553 19.000 0.143 0.000 0.805 140 A HN 0.574 nan 8.150 nan 0.000 0.449 141 T N -4.476 110.078 114.554 -0.000 0.000 3.105 141 T HA 0.415 4.766 4.350 0.001 0.000 0.253 141 T C 1.180 175.875 174.700 -0.009 0.000 1.047 141 T CA 0.903 62.994 62.100 -0.016 0.000 0.944 141 T CB -0.163 68.690 68.868 -0.025 0.000 1.016 141 T HN 1.639 nan 8.240 nan 0.000 0.544 142 G N 1.486 110.285 108.800 -0.002 0.000 2.305 142 G HA2 -0.236 3.724 3.960 0.001 0.000 0.287 142 G HA3 -0.236 3.724 3.960 0.001 0.000 0.287 142 G C 0.014 174.909 174.900 -0.008 0.000 1.036 142 G CA 0.367 45.465 45.100 -0.003 0.000 0.887 142 G HN 0.669 nan 8.290 nan 0.000 0.505 143 T N 0.000 114.547 114.554 -0.013 0.000 2.767 143 T HA 0.503 4.853 4.350 0.001 0.000 0.284 143 T C -0.059 174.619 174.700 -0.037 0.000 0.973 143 T CA -0.173 61.910 62.100 -0.029 0.000 0.996 143 T CB 1.798 70.638 68.868 -0.048 0.000 0.927 143 T HN 0.397 nan 8.240 nan 0.000 0.456 144 E N 4.634 124.814 120.200 -0.033 0.000 2.149 144 E HA 0.409 4.759 4.350 0.001 0.000 0.255 144 E C -2.479 174.097 176.600 -0.041 0.000 0.888 144 E CA -2.138 54.246 56.400 -0.028 0.000 0.742 144 E CB 0.525 30.222 29.700 -0.005 0.000 1.164 144 E HN 0.243 nan 8.360 nan 0.000 0.422 145 P HA 0.025 nan 4.420 nan 0.000 0.267 145 P C -0.660 176.664 177.300 0.039 0.000 1.200 145 P CA -0.156 62.895 63.100 -0.081 0.000 0.772 145 P CB 0.488 31.999 31.700 -0.316 0.000 0.855 146 D N 1.349 121.798 120.400 0.082 0.000 2.581 146 D HA 0.180 4.820 4.640 0.001 0.000 0.238 146 D C 1.361 177.739 176.300 0.130 0.000 1.145 146 D CA 1.864 55.911 54.000 0.078 0.000 0.866 146 D CB -0.415 40.401 40.800 0.027 0.000 1.151 146 D HN 0.677 nan 8.370 nan 0.000 0.500 147 G N 2.212 111.071 108.800 0.097 0.000 2.175 147 G HA2 0.013 3.974 3.960 0.001 0.000 0.244 147 G HA3 0.013 3.974 3.960 0.001 0.000 0.244 147 G C 0.792 175.762 174.900 0.116 0.000 0.982 147 G CA 0.104 45.273 45.100 0.115 0.000 0.641 147 G HN 1.683 nan 8.290 nan 0.000 0.527 148 G N -2.267 106.594 108.800 0.101 0.000 2.781 148 G HA2 0.104 4.065 3.960 0.001 0.000 0.683 148 G HA3 0.104 4.065 3.960 0.001 0.000 0.683 148 G C 0.836 175.812 174.900 0.126 0.000 1.390 148 G CA 0.118 45.270 45.100 0.087 0.000 0.850 148 G HN 1.280 nan 8.290 nan 0.000 0.557 149 V N 0.711 120.685 119.914 0.100 0.000 2.261 149 V HA -0.130 3.990 4.120 0.001 0.000 0.246 149 V C 2.712 178.912 176.094 0.176 0.000 1.047 149 V CA 2.773 65.154 62.300 0.135 0.000 1.015 149 V CB -0.541 31.335 31.823 0.089 0.000 0.642 149 V HN 0.765 nan 8.190 nan 0.000 0.446 150 E N 0.465 120.736 120.200 0.118 0.000 2.150 150 E HA -0.131 4.219 4.350 0.001 0.000 0.193 150 E C 2.273 178.943 176.600 0.116 0.000 0.985 150 E CA 1.407 57.866 56.400 0.098 0.000 0.814 150 E CB -0.439 29.296 29.700 0.058 0.000 0.752 150 E HN 0.581 nan 8.360 nan 0.000 0.466 151 A N 0.653 123.558 122.820 0.140 0.000 2.014 151 A HA -0.103 4.217 4.320 0.001 0.000 0.218 151 A C 1.926 179.623 177.584 0.188 0.000 1.163 151 A CA 0.593 52.717 52.037 0.145 0.000 0.652 151 A CB -0.588 18.499 19.000 0.145 0.000 0.808 151 A HN 0.248 nan 8.150 nan 0.000 0.449 152 F N 0.423 120.417 119.950 0.074 0.000 2.206 152 F HA 0.002 4.529 4.527 0.000 0.000 0.298 152 F C 1.621 177.435 175.800 0.024 0.000 1.090 152 F CA 1.411 59.441 58.000 0.050 0.000 1.323 152 F CB -0.107 38.910 39.000 0.028 0.000 1.028 152 F HN 0.116 nan 8.300 nan 0.000 0.492 153 L N -0.262 120.978 121.223 0.028 0.000 2.418 153 L HA 0.006 4.346 4.340 0.001 0.000 0.218 153 L C 0.185 177.058 176.870 0.004 0.000 1.125 153 L CA 0.387 55.191 54.840 -0.059 0.000 0.835 153 L CB -0.568 41.523 42.059 0.054 0.000 0.953 153 L HN 0.023 nan 8.230 nan 0.000 0.454 154 D N 0.729 121.153 120.400 0.039 0.000 2.483 154 D HA 0.177 4.817 4.640 0.001 0.000 0.220 154 D C 0.164 176.531 176.300 0.112 0.000 1.173 154 D CA -0.358 53.704 54.000 0.104 0.000 0.964 154 D CB 0.192 41.041 40.800 0.082 0.000 1.046 154 D HN 0.275 nan 8.370 nan 0.000 0.517 155 C N 1.482 120.880 119.300 0.164 0.000 4.197 155 C HA 0.659 5.119 4.460 0.001 0.000 0.295 155 C C -0.218 174.783 174.990 0.018 0.000 4.338 155 C CA -0.664 58.371 59.018 0.029 0.000 1.690 155 C CB 1.065 28.724 27.740 -0.134 0.000 5.072 155 C HN 0.347 nan 8.230 nan 0.000 0.532 156 E N 1.964 122.105 120.200 -0.099 0.000 3.651 156 E HA 0.384 4.734 4.350 0.001 0.000 0.220 156 E C -2.645 173.768 176.600 -0.312 0.000 1.222 156 E CA -1.208 55.084 56.400 -0.180 0.000 1.114 156 E CB 0.856 30.445 29.700 -0.186 0.000 1.278 156 E HN 0.558 nan 8.360 nan 0.000 0.412 157 P HA 0.247 nan 4.420 nan 0.000 0.274 157 P C -0.375 176.689 177.300 -0.394 0.000 1.237 157 P CA -0.698 62.134 63.100 -0.447 0.000 0.793 157 P CB 1.396 32.704 31.700 -0.654 0.000 0.977 158 L N 2.208 123.151 121.223 -0.468 0.000 2.436 158 L HA 0.540 4.880 4.340 0.001 0.000 0.268 158 L C -1.575 175.086 176.870 -0.348 0.000 0.974 158 L CA -0.957 53.735 54.840 -0.247 0.000 0.826 158 L CB 1.775 43.783 42.059 -0.085 0.000 1.291 158 L HN 0.159 nan 8.230 nan 0.000 0.406 159 L N 5.066 126.233 121.223 -0.094 0.000 2.305 159 L HA 0.663 5.003 4.340 0.001 0.000 0.284 159 L C -0.952 176.018 176.870 0.167 0.000 1.013 159 L CA -0.073 54.800 54.840 0.054 0.000 0.819 159 L CB 1.202 43.522 42.059 0.435 0.000 1.227 159 L HN 0.665 nan 8.230 nan 0.000 0.417 160 R N 4.819 125.410 120.500 0.152 0.000 2.480 160 R HA 0.439 4.779 4.340 0.001 0.000 0.306 160 R C -1.667 174.846 176.300 0.356 0.000 0.958 160 R CA -0.622 55.601 56.100 0.205 0.000 0.861 160 R CB 1.946 32.314 30.300 0.114 0.000 1.171 160 R HN 0.617 nan 8.270 nan 0.000 0.445 161 F N 3.035 123.196 119.950 0.352 0.000 2.426 161 F HA 0.490 5.017 4.527 0.000 0.000 0.348 161 F C -0.447 175.568 175.800 0.358 0.000 1.124 161 F CA -0.740 57.529 58.000 0.447 0.000 1.008 161 F CB 1.007 40.412 39.000 0.676 0.000 1.139 161 F HN 0.289 nan 8.300 nan 0.000 0.452 162 R N 4.317 124.704 120.500 -0.189 0.000 2.664 162 R HA 0.418 4.758 4.340 0.001 0.000 0.286 162 R C -1.886 174.250 176.300 -0.273 0.000 0.967 162 R CA -0.828 55.127 56.100 -0.243 0.000 0.933 162 R CB 1.540 31.481 30.300 -0.598 0.000 1.146 162 R HN 0.709 nan 8.270 nan 0.000 0.468 163 Y N 2.771 122.951 120.300 -0.200 0.000 2.364 163 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 163 Y C -1.701 174.041 175.900 -0.264 0.000 0.975 163 Y CA -1.038 57.064 58.100 0.004 0.000 1.089 163 Y CB 0.871 39.546 38.460 0.358 0.000 1.192 163 Y HN 0.444 nan 8.280 nan 0.000 0.454 164 F N 7.647 127.053 119.950 -0.907 0.000 2.482 164 F HA 0.551 5.078 4.527 0.000 0.000 0.331 164 F C -2.178 173.047 175.800 -0.958 0.000 1.115 164 F CA -2.495 55.105 58.000 -0.668 0.000 0.955 164 F CB 1.525 40.324 39.000 -0.335 0.000 1.136 164 F HN 0.398 nan 8.300 nan 0.000 0.452 165 P HA 0.120 nan 4.420 nan 0.000 0.275 165 P C -1.096 176.196 177.300 -0.013 0.000 1.266 165 P CA -0.521 62.514 63.100 -0.109 0.000 0.793 165 P CB 0.814 32.570 31.700 0.093 0.000 1.074 166 Q N -0.345 119.481 119.800 0.043 0.000 2.500 166 Q HA 0.278 4.619 4.340 0.001 0.000 0.215 166 Q C 0.788 176.809 176.000 0.035 0.000 1.062 166 Q CA -0.936 54.884 55.803 0.029 0.000 0.996 166 Q CB -0.406 28.350 28.738 0.031 0.000 1.239 166 Q HN 0.329 nan 8.270 nan 0.000 0.578 179 R N -1.257 119.291 120.500 0.080 0.000 1.645 179 R HA 0.019 4.359 4.340 0.001 0.000 0.208 179 R C -0.282 176.110 176.300 0.154 0.000 0.682 179 R CA 0.961 57.135 56.100 0.123 0.000 1.724 179 R CB -0.396 29.949 30.300 0.074 0.000 1.182 179 R HN 0.252 nan 8.270 nan 0.000 0.525 180 M N 0.746 120.423 119.600 0.129 0.000 2.284 180 M HA 0.612 5.093 4.480 0.001 0.000 0.281 180 M C -1.488 174.894 176.300 0.136 0.000 1.083 180 M CA -0.378 55.015 55.300 0.154 0.000 0.965 180 M CB 2.093 34.815 32.600 0.203 0.000 1.717 180 M HN 0.211 nan 8.290 nan 0.000 0.479 181 A N 5.487 128.377 122.820 0.115 0.000 2.406 181 A HA 0.717 5.038 4.320 0.001 0.000 0.243 181 A C -2.603 175.057 177.584 0.126 0.000 1.082 181 A CA -1.073 51.009 52.037 0.075 0.000 0.786 181 A CB -0.544 18.485 19.000 0.049 0.000 1.029 181 A HN 0.576 nan 8.150 nan 0.000 0.495 182 P HA 0.237 nan 4.420 nan 0.000 0.268 182 P C -0.608 176.736 177.300 0.074 0.000 1.205 182 P CA 0.749 63.879 63.100 0.049 0.000 0.771 182 P CB 0.386 32.152 31.700 0.109 0.000 0.858 183 H N 0.512 119.517 119.070 -0.109 0.000 2.967 183 H HA 0.376 4.932 4.556 0.001 0.000 0.318 183 H C -1.398 173.850 175.328 -0.134 0.000 1.375 183 H CA -0.905 55.068 56.048 -0.125 0.000 1.132 183 H CB 0.421 30.064 29.762 -0.199 0.000 1.848 183 H HN 0.479 nan 8.280 nan 0.000 0.524 184 Y N -0.216 120.129 120.300 0.076 0.000 2.549 184 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 184 Y C -0.897 175.193 175.900 0.318 0.000 1.053 184 Y CA -1.168 57.009 58.100 0.129 0.000 1.105 184 Y CB 1.089 39.617 38.460 0.114 0.000 1.258 184 Y HN 0.367 nan 8.280 nan 0.000 0.478 185 D N 1.457 122.136 120.400 0.464 0.000 2.225 185 D HA 0.298 4.938 4.640 0.001 0.000 0.249 185 D C 0.243 176.718 176.300 0.292 0.000 1.052 185 D CA -0.327 53.869 54.000 0.328 0.000 0.909 185 D CB 1.795 42.845 40.800 0.417 0.000 1.186 185 D HN 0.696 nan 8.370 nan 0.000 0.431 186 L N 0.806 122.128 121.223 0.164 0.000 2.700 186 L HA 0.093 4.433 4.340 0.001 0.000 0.234 186 L C 0.904 177.930 176.870 0.259 0.000 1.156 186 L CA -0.123 54.873 54.840 0.259 0.000 0.946 186 L CB -0.225 41.935 42.059 0.168 0.000 1.216 186 L HN 0.267 nan 8.230 nan 0.000 0.493 187 S N -0.637 115.181 115.700 0.198 0.000 2.608 187 S HA 0.070 4.541 4.470 0.001 0.000 0.261 187 S C 0.979 175.696 174.600 0.195 0.000 1.314 187 S CA -0.496 57.811 58.200 0.178 0.000 0.992 187 S CB 1.298 64.659 63.200 0.269 0.000 0.935 187 S HN 0.195 nan 8.310 nan 0.000 0.564 188 M N 1.725 121.399 119.600 0.123 0.000 2.066 188 M HA 0.070 4.551 4.480 0.001 0.000 0.259 188 M C 0.380 176.795 176.300 0.191 0.000 1.074 188 M CA 2.103 57.493 55.300 0.150 0.000 1.114 188 M CB -0.772 31.873 32.600 0.076 0.000 1.306 188 M HN 0.867 nan 8.290 nan 0.000 0.411 189 V N -3.501 116.527 119.914 0.190 0.000 3.078 189 V HA 0.752 4.872 4.120 0.001 0.000 0.311 189 V C -0.726 175.507 176.094 0.231 0.000 1.138 189 V CA -0.705 61.711 62.300 0.194 0.000 1.007 189 V CB 1.586 33.505 31.823 0.161 0.000 1.045 189 V HN 0.252 nan 8.190 nan 0.000 0.432 190 T N 3.736 118.419 114.554 0.216 0.000 2.824 190 T HA 0.754 5.104 4.350 0.001 0.000 0.282 190 T C -0.999 173.742 174.700 0.068 0.000 0.993 190 T CA -0.238 61.989 62.100 0.212 0.000 0.967 190 T CB 1.277 70.340 68.868 0.325 0.000 0.960 190 T HN 0.582 nan 8.240 nan 0.000 0.441 191 L N 3.751 125.005 121.223 0.052 0.000 2.307 191 L HA 0.620 4.960 4.340 0.001 0.000 0.284 191 L C -0.403 176.445 176.870 -0.038 0.000 1.023 191 L CA -0.354 54.456 54.840 -0.050 0.000 0.810 191 L CB 1.246 43.257 42.059 -0.079 0.000 1.231 191 L HN 0.603 nan 8.230 nan 0.000 0.423 192 I N 3.032 123.544 120.570 -0.096 0.000 2.466 192 I HA 0.395 4.566 4.170 0.001 0.000 0.289 192 I C -0.549 175.568 176.117 0.001 0.000 1.026 192 I CA -0.586 60.689 61.300 -0.040 0.000 1.078 192 I CB 1.808 39.756 38.000 -0.086 0.000 1.249 192 I HN 0.523 nan 8.210 nan 0.000 0.429 193 Q N 5.970 125.824 119.800 0.090 0.000 2.333 193 Q HA 0.527 4.867 4.340 0.001 0.000 0.267 193 Q C -1.204 174.903 176.000 0.179 0.000 1.012 193 Q CA -0.726 55.172 55.803 0.158 0.000 0.824 193 Q CB 3.177 32.043 28.738 0.214 0.000 1.290 193 Q HN 0.552 nan 8.270 nan 0.000 0.449 194 Q N 0.602 120.528 119.800 0.209 0.000 2.399 194 Q HA 0.522 4.862 4.340 0.001 0.000 0.276 194 Q C -0.707 175.342 176.000 0.082 0.000 1.098 194 Q CA -0.689 55.199 55.803 0.141 0.000 0.827 194 Q CB 2.364 31.188 28.738 0.144 0.000 1.386 194 Q HN 0.665 nan 8.270 nan 0.000 0.443 195 T N -1.595 112.928 114.554 -0.051 0.000 2.925 195 T HA 0.654 5.004 4.350 0.001 0.000 0.285 195 T C -2.534 171.975 174.700 -0.318 0.000 1.021 195 T CA -2.048 59.861 62.100 -0.317 0.000 1.042 195 T CB 1.399 70.198 68.868 -0.116 0.000 1.037 195 T HN 0.284 nan 8.240 nan 0.000 0.481 196 P HA 0.320 nan 4.420 nan 0.000 0.277 196 P C -0.339 176.917 177.300 -0.074 0.000 1.240 196 P CA -0.647 62.315 63.100 -0.229 0.000 0.798 196 P CB 0.453 32.021 31.700 -0.220 0.000 0.979 197 C N 1.697 121.000 119.300 0.006 0.000 2.634 197 C HA 0.222 4.682 4.460 0.001 0.000 0.418 197 C C 2.361 177.383 174.990 0.053 0.000 1.373 197 C CA 0.550 59.603 59.018 0.058 0.000 1.756 197 C CB -0.701 27.120 27.740 0.136 0.000 2.589 197 C HN 0.714 nan 8.230 nan 0.000 0.602 198 A N 3.854 126.706 122.820 0.054 0.000 1.908 198 A HA -0.174 4.146 4.320 0.001 0.000 0.218 198 A C 1.888 179.507 177.584 0.058 0.000 1.181 198 A CA 2.104 54.171 52.037 0.050 0.000 0.627 198 A CB -0.528 18.505 19.000 0.055 0.000 0.818 198 A HN 0.976 nan 8.150 nan 0.000 0.445 199 N N -0.638 118.103 118.700 0.068 0.000 2.501 199 N HA 0.236 4.977 4.740 0.001 0.000 0.195 199 N C 1.000 176.569 175.510 0.098 0.000 1.213 199 N CA 1.214 54.307 53.050 0.073 0.000 0.864 199 N CB -0.615 37.909 38.487 0.061 0.000 0.999 199 N HN 0.788 nan 8.380 nan 0.000 0.454 200 G N -0.829 108.030 108.800 0.100 0.000 2.220 200 G HA2 -0.351 3.609 3.960 0.001 0.000 0.269 200 G HA3 -0.351 3.609 3.960 0.001 0.000 0.269 200 G C -0.053 174.928 174.900 0.136 0.000 0.977 200 G CA 0.340 45.501 45.100 0.102 0.000 0.634 200 G HN 0.513 nan 8.290 nan 0.000 0.539 201 F N 1.419 121.378 119.950 0.015 0.000 2.602 201 F HA 0.420 4.947 4.527 0.000 0.000 0.367 201 F C 0.642 176.449 175.800 0.012 0.000 1.126 201 F CA 0.028 58.035 58.000 0.012 0.000 1.321 201 F CB 0.863 39.864 39.000 0.002 0.000 1.094 201 F HN 0.054 nan 8.300 nan 0.000 0.594 202 V N 7.357 126.807 119.914 -0.773 0.000 2.311 202 V HA 0.138 4.258 4.120 0.001 0.000 0.275 202 V C 0.479 176.058 176.094 -0.858 0.000 1.022 202 V CA -0.060 61.901 62.300 -0.565 0.000 0.830 202 V CB 0.675 32.320 31.823 -0.297 0.000 1.012 202 V HN 0.980 nan 8.190 nan 0.000 0.452 203 S N 3.990 119.397 115.700 -0.488 0.000 2.388 203 S HA 0.087 4.557 4.470 0.001 0.000 0.223 203 S C 0.693 175.197 174.600 -0.159 0.000 1.034 203 S CA 0.314 58.362 58.200 -0.254 0.000 0.963 203 S CB -0.026 63.133 63.200 -0.069 0.000 0.827 203 S HN 0.512 nan 8.310 nan 0.000 0.481 204 L N 2.749 123.896 121.223 -0.128 0.000 2.367 204 L HA 0.313 4.653 4.340 0.001 0.000 0.275 204 L C -0.379 176.435 176.870 -0.094 0.000 1.129 204 L CA 0.545 55.340 54.840 -0.075 0.000 0.839 204 L CB 0.318 42.377 42.059 0.001 0.000 1.133 204 L HN 0.171 nan 8.230 nan 0.000 0.453 205 Q N 3.442 123.128 119.800 -0.190 0.000 2.421 205 Q HA 0.854 5.195 4.340 0.001 0.000 0.280 205 Q C -1.448 174.567 176.000 0.025 0.000 1.085 205 Q CA -0.958 54.778 55.803 -0.111 0.000 0.807 205 Q CB 2.204 30.837 28.738 -0.176 0.000 1.405 205 Q HN 0.827 nan 8.270 nan 0.000 0.419 206 A N 0.956 123.931 122.820 0.259 0.000 2.469 206 A HA 0.481 4.801 4.320 0.001 0.000 0.299 206 A C -1.113 176.557 177.584 0.143 0.000 1.098 206 A CA -0.619 51.606 52.037 0.315 0.000 0.737 206 A CB 1.713 20.891 19.000 0.296 0.000 1.312 206 A HN 0.638 nan 8.150 nan 0.000 0.414 207 E N 1.171 121.245 120.200 -0.209 0.000 2.257 207 E HA 0.416 4.767 4.350 0.001 0.000 0.278 207 E C -1.411 175.073 176.600 -0.192 0.000 1.049 207 E CA 0.191 56.259 56.400 -0.554 0.000 0.876 207 E CB 0.577 29.894 29.700 -0.638 0.000 1.035 207 E HN 0.356 nan 8.360 nan 0.000 0.419 208 V N 3.112 122.941 119.914 -0.141 0.000 2.569 208 V HA 0.377 4.497 4.120 0.001 0.000 0.301 208 V C 0.622 176.681 176.094 -0.059 0.000 1.044 208 V CA -0.320 61.948 62.300 -0.053 0.000 0.874 208 V CB 1.513 33.336 31.823 0.001 0.000 1.002 208 V HN 0.858 nan 8.190 nan 0.000 0.424 209 G N 3.217 111.987 108.800 -0.050 0.000 2.323 209 G HA2 0.101 4.062 3.960 0.001 0.000 0.292 209 G HA3 0.101 4.062 3.960 0.001 0.000 0.292 209 G C 1.177 176.042 174.900 -0.059 0.000 1.040 209 G CA 0.740 45.815 45.100 -0.042 0.000 0.942 209 G HN 2.495 nan 8.290 nan 0.000 0.506 210 G N -2.557 106.186 108.800 -0.095 0.000 2.155 210 G HA2 0.278 4.238 3.960 0.001 0.000 0.257 210 G HA3 0.278 4.238 3.960 0.001 0.000 0.257 210 G C 0.595 175.421 174.900 -0.123 0.000 0.983 210 G CA 1.247 46.283 45.100 -0.106 0.000 0.676 210 G HN 2.542 nan 8.290 nan 0.000 0.528 211 A N -1.308 121.424 122.820 -0.147 0.000 2.609 211 A HA 0.795 5.115 4.320 0.001 0.000 0.291 211 A C -0.687 176.815 177.584 -0.137 0.000 1.096 211 A CA -0.823 51.149 52.037 -0.109 0.000 0.684 211 A CB 0.824 19.829 19.000 0.009 0.000 1.282 211 A HN 0.697 nan 8.150 nan 0.000 0.412 212 F N 1.219 121.217 119.950 0.079 0.000 2.438 212 F HA 0.473 5.001 4.527 0.000 0.000 0.356 212 F C 0.910 176.749 175.800 0.064 0.000 1.099 212 F CA 0.830 58.889 58.000 0.098 0.000 1.185 212 F CB 1.672 40.790 39.000 0.197 0.000 1.115 212 F HN 0.434 nan 8.300 nan 0.000 0.526 213 T N 3.121 117.806 114.554 0.219 0.000 2.829 213 T HA 0.192 4.542 4.350 0.001 0.000 0.280 213 T C -0.830 173.936 174.700 0.110 0.000 0.999 213 T CA -0.877 61.300 62.100 0.129 0.000 0.983 213 T CB 1.061 69.980 68.868 0.086 0.000 0.968 213 T HN 0.284 nan 8.240 nan 0.000 0.446 214 D N 2.016 122.456 120.400 0.066 0.000 2.472 214 D HA 0.156 4.796 4.640 0.001 0.000 0.237 214 D C -0.204 176.127 176.300 0.052 0.000 1.141 214 D CA 0.380 54.395 54.000 0.024 0.000 0.875 214 D CB 0.502 41.303 40.800 0.002 0.000 1.192 214 D HN 0.320 nan 8.370 nan 0.000 0.450 215 L N 4.599 125.845 121.223 0.037 0.000 2.495 215 L HA 0.282 4.622 4.340 0.001 0.000 0.248 215 L C -2.205 174.730 176.870 0.109 0.000 1.229 215 L CA -1.627 53.261 54.840 0.081 0.000 0.942 215 L CB 1.346 43.395 42.059 -0.018 0.000 1.242 215 L HN 0.130 nan 8.230 nan 0.000 0.484 216 P HA -0.013 nan 4.420 nan 0.000 0.274 216 P C -0.536 176.880 177.300 0.193 0.000 1.246 216 P CA -0.360 62.805 63.100 0.109 0.000 0.795 216 P CB 0.701 32.430 31.700 0.047 0.000 1.006 217 Y N 2.215 122.537 120.300 0.037 0.000 2.904 217 Y HA -0.046 4.504 4.550 0.000 0.000 0.336 217 Y C 0.365 176.262 175.900 -0.005 0.000 1.263 217 Y CA 0.820 58.943 58.100 0.039 0.000 1.547 217 Y CB 0.266 38.740 38.460 0.023 0.000 1.272 217 Y HN 0.257 nan 8.280 nan 0.000 0.596 218 R N 7.491 127.644 120.500 -0.580 0.000 2.518 218 R HA 0.181 4.521 4.340 0.001 0.000 0.296 218 R C -2.265 173.608 176.300 -0.711 0.000 1.080 218 R CA -1.691 54.020 56.100 -0.649 0.000 0.922 218 R CB 1.649 31.671 30.300 -0.464 0.000 1.184 218 R HN 0.427 nan 8.270 nan 0.000 0.445 219 P HA -0.155 nan 4.420 nan 0.000 0.222 219 P C 0.524 177.711 177.300 -0.189 0.000 1.147 219 P CA 1.189 64.039 63.100 -0.416 0.000 0.790 219 P CB 0.243 31.817 31.700 -0.211 0.000 0.780 220 D N -1.297 118.983 120.400 -0.200 0.000 2.339 220 D HA 0.220 4.861 4.640 0.001 0.000 0.217 220 D C 0.366 176.620 176.300 -0.077 0.000 1.050 220 D CA -0.131 53.801 54.000 -0.114 0.000 0.856 220 D CB 0.310 41.040 40.800 -0.116 0.000 0.922 220 D HN 0.042 nan 8.370 nan 0.000 0.518 221 A N -0.079 122.698 122.820 -0.073 0.000 2.587 221 A HA 0.546 4.866 4.320 0.001 0.000 0.293 221 A C -1.453 176.171 177.584 0.068 0.000 1.087 221 A CA -0.768 51.276 52.037 0.012 0.000 0.692 221 A CB 2.253 21.265 19.000 0.020 0.000 1.291 221 A HN 0.062 nan 8.150 nan 0.000 0.407 222 V N 1.676 121.636 119.914 0.077 0.000 2.532 222 V HA 0.669 4.790 4.120 0.001 0.000 0.295 222 V C -0.712 175.352 176.094 -0.050 0.000 1.041 222 V CA -0.711 61.605 62.300 0.026 0.000 0.926 222 V CB 1.342 33.150 31.823 -0.026 0.000 0.992 222 V HN 1.010 nan 8.190 nan 0.000 0.457 223 L N 6.943 128.033 121.223 -0.222 0.000 2.326 223 L HA 0.575 4.915 4.340 0.001 0.000 0.278 223 L C -0.448 176.071 176.870 -0.586 0.000 1.092 223 L CA 0.483 54.969 54.840 -0.589 0.000 0.810 223 L CB 1.487 43.084 42.059 -0.770 0.000 1.153 223 L HN 0.511 nan 8.230 nan 0.000 0.439 224 V N 5.624 125.087 119.914 -0.752 0.000 2.448 224 V HA 0.440 4.560 4.120 0.001 0.000 0.295 224 V C -0.582 175.074 176.094 -0.730 0.000 1.025 224 V CA -0.456 61.419 62.300 -0.708 0.000 0.859 224 V CB 1.319 32.550 31.823 -0.985 0.000 0.988 224 V HN 0.484 nan 8.190 nan 0.000 0.431 225 F N 2.348 122.113 119.950 -0.309 0.000 2.436 225 F HA 0.498 5.026 4.527 0.000 0.000 0.340 225 F C 0.579 176.333 175.800 -0.075 0.000 1.113 225 F CA -0.751 57.120 58.000 -0.214 0.000 1.022 225 F CB 1.213 40.079 39.000 -0.223 0.000 1.128 225 F HN 0.371 nan 8.300 nan 0.000 0.466 226 C N 2.538 121.954 119.300 0.193 0.000 2.593 226 C HA 0.653 5.113 4.460 0.001 0.000 0.409 226 C C 1.048 176.177 174.990 0.231 0.000 1.304 226 C CA -0.458 58.678 59.018 0.196 0.000 2.007 226 C CB -0.204 27.640 27.740 0.174 0.000 2.614 226 C HN 0.986 nan 8.230 nan 0.000 0.585 227 G N 1.055 110.005 108.800 0.251 0.000 2.705 227 G HA2 0.529 4.489 3.960 0.001 0.000 0.299 227 G HA3 0.529 4.489 3.960 0.001 0.000 0.299 227 G C 0.798 175.889 174.900 0.317 0.000 1.315 227 G CA 0.199 45.480 45.100 0.303 0.000 1.045 227 G HN 0.914 nan 8.290 nan 0.000 0.517 228 A N -0.646 122.431 122.820 0.428 0.000 2.019 228 A HA 0.009 4.329 4.320 0.001 0.000 0.219 228 A C 2.206 180.058 177.584 0.447 0.000 1.164 228 A CA 1.052 53.399 52.037 0.515 0.000 0.644 228 A CB -0.351 19.125 19.000 0.794 0.000 0.805 228 A HN 0.444 nan 8.150 nan 0.000 0.449 229 I N -0.168 120.616 120.570 0.357 0.000 2.394 229 I HA -0.214 3.957 4.170 0.001 0.000 0.251 229 I C 2.868 179.096 176.117 0.185 0.000 1.136 229 I CA 1.300 62.741 61.300 0.236 0.000 1.425 229 I CB -1.495 36.622 38.000 0.195 0.000 1.079 229 I HN 0.375 nan 8.210 nan 0.000 0.425 230 A N 0.730 123.672 122.820 0.202 0.000 1.902 230 A HA -0.193 4.127 4.320 0.001 0.000 0.217 230 A C 2.417 180.080 177.584 0.131 0.000 1.181 230 A CA 2.372 54.505 52.037 0.159 0.000 0.623 230 A CB -1.030 18.068 19.000 0.163 0.000 0.818 230 A HN 0.405 nan 8.150 nan 0.000 0.443 231 T N 0.120 114.780 114.554 0.176 0.000 2.684 231 T HA -0.156 4.194 4.350 0.001 0.000 0.267 231 T C 1.836 176.652 174.700 0.194 0.000 1.036 231 T CA 1.567 63.772 62.100 0.175 0.000 1.148 231 T CB -0.388 68.603 68.868 0.205 0.000 0.863 231 T HN 0.312 nan 8.240 nan 0.000 0.436 232 L N 1.074 122.403 121.223 0.176 0.000 2.005 232 L HA 0.052 4.392 4.340 0.001 0.000 0.207 232 L C 2.550 179.413 176.870 -0.012 0.000 1.072 232 L CA 1.426 56.219 54.840 -0.078 0.000 0.744 232 L CB -0.924 40.822 42.059 -0.522 0.000 0.895 232 L HN 0.105 nan 8.230 nan 0.000 0.433 233 V N -0.448 119.492 119.914 0.044 0.000 2.407 233 V HA -0.237 3.883 4.120 0.001 0.000 0.248 233 V C 2.398 178.489 176.094 -0.005 0.000 1.055 233 V CA 2.249 64.569 62.300 0.033 0.000 1.049 233 V CB -0.536 31.184 31.823 -0.172 0.000 0.662 233 V HN 0.837 nan 8.190 nan 0.000 0.455 234 T N -2.616 111.942 114.554 0.006 0.000 3.129 234 T HA 0.260 4.610 4.350 0.001 0.000 0.251 234 T C 1.385 176.093 174.700 0.013 0.000 1.117 234 T CA 0.695 62.796 62.100 0.001 0.000 1.034 234 T CB 0.014 68.884 68.868 0.004 0.000 0.968 234 T HN 1.390 nan 8.240 nan 0.000 0.526 235 G N 0.701 109.518 108.800 0.028 0.000 2.221 235 G HA2 0.132 4.092 3.960 0.001 0.000 0.265 235 G HA3 0.132 4.092 3.960 0.001 0.000 0.265 235 G C 0.966 175.887 174.900 0.035 0.000 1.041 235 G CA 0.246 45.365 45.100 0.033 0.000 0.807 235 G HN 1.824 nan 8.290 nan 0.000 0.502 236 G N -1.731 107.098 108.800 0.048 0.000 2.159 236 G HA2 -0.234 3.726 3.960 0.001 0.000 0.227 236 G HA3 -0.234 3.726 3.960 0.001 0.000 0.227 236 G C 0.763 175.666 174.900 0.004 0.000 0.986 236 G CA 0.963 46.080 45.100 0.029 0.000 0.651 236 G HN 0.984 nan 8.290 nan 0.000 0.523 237 Q N -0.628 119.174 119.800 0.002 0.000 2.444 237 Q HA 0.367 4.708 4.340 0.001 0.000 0.206 237 Q C 0.414 176.396 176.000 -0.030 0.000 0.948 237 Q CA 0.768 56.560 55.803 -0.019 0.000 0.946 237 Q CB 0.936 29.660 28.738 -0.024 0.000 1.027 237 Q HN 0.453 nan 8.270 nan 0.000 0.513 238 V N 0.839 120.747 119.914 -0.008 0.000 2.709 238 V HA 0.242 4.363 4.120 0.001 0.000 0.308 238 V C -0.540 175.560 176.094 0.010 0.000 1.062 238 V CA -1.112 61.184 62.300 -0.006 0.000 0.901 238 V CB 2.190 34.026 31.823 0.020 0.000 1.003 238 V HN -0.024 nan 8.190 nan 0.000 0.425 239 K N 2.754 123.157 120.400 0.005 0.000 2.218 239 K HA 0.699 5.020 4.320 0.001 0.000 0.276 239 K C -0.021 176.600 176.600 0.034 0.000 1.022 239 K CA -0.289 55.995 56.287 -0.004 0.000 0.946 239 K CB 1.242 33.737 32.500 -0.007 0.000 1.000 239 K HN 0.903 nan 8.250 nan 0.000 0.468 240 A N 6.561 129.386 122.820 0.008 0.000 2.444 240 A HA 0.351 4.671 4.320 0.001 0.000 0.332 240 A C -2.332 175.271 177.584 0.033 0.000 1.430 240 A CA -1.557 50.517 52.037 0.061 0.000 0.975 240 A CB 0.006 19.073 19.000 0.112 0.000 1.147 240 A HN 0.575 nan 8.150 nan 0.000 0.524 241 P HA 0.271 nan 4.420 nan 0.000 0.278 241 P C -0.478 176.887 177.300 0.109 0.000 1.238 241 P CA -0.383 62.750 63.100 0.055 0.000 0.794 241 P CB 0.928 32.680 31.700 0.087 0.000 0.955 242 R N 2.091 122.637 120.500 0.076 0.000 2.543 242 R HA 0.308 4.648 4.340 0.001 0.000 0.277 242 R C 0.624 177.010 176.300 0.143 0.000 1.074 242 R CA -0.022 56.135 56.100 0.096 0.000 1.076 242 R CB 0.203 30.577 30.300 0.122 0.000 0.993 242 R HN 0.741 nan 8.270 nan 0.000 0.459 243 H N 0.601 119.589 119.070 -0.137 0.000 3.017 243 H HA 0.430 4.987 4.556 0.000 0.000 0.346 243 H C -0.920 174.277 175.328 -0.218 0.000 1.286 243 H CA -0.957 54.986 56.048 -0.174 0.000 1.120 243 H CB 1.810 31.268 29.762 -0.506 0.000 1.860 243 H HN 0.864 nan 8.280 nan 0.000 0.542 244 H N -1.093 117.919 119.070 -0.096 0.000 2.933 244 H HA 0.581 5.138 4.556 0.000 0.000 0.310 244 H C -1.722 173.580 175.328 -0.043 0.000 1.351 244 H CA -0.967 54.989 56.048 -0.153 0.000 1.137 244 H CB 1.542 31.158 29.762 -0.244 0.000 1.853 244 H HN 0.379 nan 8.280 nan 0.000 0.539 245 V N 1.073 121.062 119.914 0.125 0.000 2.376 245 V HA 0.531 4.651 4.120 0.001 0.000 0.287 245 V C 0.616 176.805 176.094 0.160 0.000 1.015 245 V CA -0.432 61.909 62.300 0.068 0.000 0.834 245 V CB 0.595 32.415 31.823 -0.004 0.000 1.001 245 V HN 0.996 nan 8.190 nan 0.000 0.428 246 A N 4.034 126.969 122.820 0.191 0.000 2.332 246 A HA 0.837 5.157 4.320 0.001 0.000 0.258 246 A C 0.498 178.255 177.584 0.289 0.000 1.087 246 A CA 0.137 52.314 52.037 0.234 0.000 0.802 246 A CB 0.672 19.832 19.000 0.268 0.000 1.042 246 A HN 1.317 nan 8.150 nan 0.000 0.489 247 A N 2.447 125.380 122.820 0.188 0.000 2.301 247 A HA 0.712 5.033 4.320 0.001 0.000 0.312 247 A C -2.239 175.235 177.584 -0.184 0.000 1.182 247 A CA -1.655 50.398 52.037 0.027 0.000 0.826 247 A CB -0.077 18.914 19.000 -0.014 0.000 1.134 247 A HN 0.689 nan 8.150 nan 0.000 0.501 248 P HA 0.287 nan 4.420 nan 0.000 0.271 248 P C 0.614 177.672 177.300 -0.404 0.000 1.233 248 P CA -0.169 62.298 63.100 -1.056 0.000 0.789 248 P CB 0.430 31.520 31.700 -1.017 0.000 0.951 249 R N 0.626 120.952 120.500 -0.290 0.000 2.346 249 R HA 0.303 4.643 4.340 0.001 0.000 0.225 249 R C 1.730 177.973 176.300 -0.095 0.000 0.987 249 R CA 1.497 57.523 56.100 -0.122 0.000 1.106 249 R CB -1.683 28.587 30.300 -0.050 0.000 1.090 249 R HN 0.749 nan 8.270 nan 0.000 0.502 250 R N -2.520 117.909 120.500 -0.118 0.000 3.471 250 R HA -0.343 3.997 4.340 0.001 0.000 0.317 250 R C 2.049 178.315 176.300 -0.057 0.000 0.656 250 R CA 2.667 58.721 56.100 -0.076 0.000 1.624 250 R CB -2.912 27.357 30.300 -0.051 0.000 1.657 250 R HN 1.423 nan 8.270 nan 0.000 0.468 251 D N 0.794 121.164 120.400 -0.049 0.000 2.389 251 D HA 0.031 4.672 4.640 0.001 0.000 0.221 251 D C 1.492 177.766 176.300 -0.044 0.000 0.974 251 D CA 1.568 55.548 54.000 -0.034 0.000 0.923 251 D CB -0.299 40.490 40.800 -0.018 0.000 0.892 251 D HN 0.962 nan 8.370 nan 0.000 0.518 252 Q N -2.084 117.663 119.800 -0.088 0.000 2.038 252 Q HA 0.462 4.803 4.340 0.001 0.000 0.240 252 Q C 1.260 177.182 176.000 -0.131 0.000 0.831 252 Q CA 0.315 56.056 55.803 -0.103 0.000 1.068 252 Q CB 0.423 29.081 28.738 -0.135 0.000 1.241 252 Q HN 0.587 nan 8.270 nan 0.000 0.435 253 I N -0.066 120.445 120.570 -0.098 0.000 3.806 253 I HA 0.660 4.830 4.170 0.001 0.000 0.321 253 I C 0.773 176.870 176.117 -0.034 0.000 1.315 253 I CA 0.262 61.514 61.300 -0.079 0.000 1.148 253 I CB -0.354 37.605 38.000 -0.068 0.000 1.028 253 I HN 0.304 nan 8.210 nan 0.000 0.415 254 A N -0.481 122.327 122.820 -0.021 0.000 2.355 254 A HA 0.724 5.045 4.320 0.001 0.000 0.317 254 A C 1.255 178.847 177.584 0.014 0.000 1.094 254 A CA 0.045 52.085 52.037 0.005 0.000 0.764 254 A CB 0.650 19.656 19.000 0.011 0.000 1.230 254 A HN 2.078 nan 8.150 nan 0.000 0.448 255 G N 1.077 109.897 108.800 0.033 0.000 2.153 255 G HA2 -0.214 3.747 3.960 0.001 0.000 0.252 255 G HA3 -0.214 3.747 3.960 0.001 0.000 0.252 255 G C 0.822 175.749 174.900 0.046 0.000 0.994 255 G CA 1.221 46.349 45.100 0.046 0.000 0.698 255 G HN 2.023 nan 8.290 nan 0.000 0.521 256 S N -0.662 115.054 115.700 0.026 0.000 2.556 256 S HA 0.474 4.944 4.470 0.001 0.000 0.216 256 S C 1.360 175.975 174.600 0.024 0.000 0.970 256 S CA 0.895 59.103 58.200 0.015 0.000 0.912 256 S CB 0.214 63.379 63.200 -0.059 0.000 0.790 256 S HN 1.840 nan 8.310 nan 0.000 0.504 257 S N 1.984 117.705 115.700 0.035 0.000 2.589 257 S HA 0.502 4.972 4.470 0.001 0.000 0.265 257 S C -0.022 174.589 174.600 0.018 0.000 1.342 257 S CA -0.773 57.426 58.200 -0.000 0.000 1.005 257 S CB 0.439 63.667 63.200 0.046 0.000 0.909 257 S HN 0.868 nan 8.310 nan 0.000 0.555 258 R N -0.802 119.689 120.500 -0.016 0.000 2.690 258 R HA 0.618 4.958 4.340 0.001 0.000 0.269 258 R C -1.405 174.985 176.300 0.150 0.000 1.037 258 R CA -0.729 55.389 56.100 0.031 0.000 0.877 258 R CB 0.941 31.200 30.300 -0.069 0.000 1.255 258 R HN 0.814 nan 8.270 nan 0.000 0.467 259 T N -1.113 113.532 114.554 0.151 0.000 2.924 259 T HA 0.726 5.077 4.350 0.001 0.000 0.291 259 T C -0.519 174.210 174.700 0.048 0.000 1.045 259 T CA -0.546 61.627 62.100 0.121 0.000 1.015 259 T CB 1.751 70.637 68.868 0.030 0.000 1.103 259 T HN 0.849 nan 8.240 nan 0.000 0.496 260 S N 0.672 116.366 115.700 -0.010 0.000 2.549 260 S HA 0.708 5.178 4.470 0.001 0.000 0.280 260 S C -0.886 173.692 174.600 -0.036 0.000 1.109 260 S CA -0.911 57.312 58.200 0.038 0.000 0.905 260 S CB 1.743 65.028 63.200 0.140 0.000 1.081 260 S HN 0.733 nan 8.310 nan 0.000 0.477 261 S N 1.508 117.299 115.700 0.153 0.000 2.474 261 S HA 0.585 5.055 4.470 0.001 0.000 0.321 261 S C -0.728 173.985 174.600 0.187 0.000 1.080 261 S CA -0.606 57.788 58.200 0.323 0.000 1.106 261 S CB 0.965 64.476 63.200 0.518 0.000 0.984 261 S HN 0.662 nan 8.310 nan 0.000 0.464 262 V N 4.717 124.699 119.914 0.114 0.000 2.378 262 V HA 0.437 4.557 4.120 0.001 0.000 0.288 262 V C -0.859 175.127 176.094 -0.182 0.000 1.016 262 V CA -0.671 61.577 62.300 -0.088 0.000 0.840 262 V CB 0.812 32.505 31.823 -0.216 0.000 0.994 262 V HN 0.827 nan 8.190 nan 0.000 0.431 263 F N 6.078 125.864 119.950 -0.274 0.000 2.361 263 F HA 0.630 5.157 4.527 0.000 0.000 0.364 263 F C -0.482 175.185 175.800 -0.221 0.000 1.117 263 F CA -0.960 56.899 58.000 -0.235 0.000 1.071 263 F CB 0.661 39.543 39.000 -0.197 0.000 1.188 263 F HN 0.372 nan 8.300 nan 0.000 0.464 264 F N 6.970 126.756 119.950 -0.273 0.000 2.405 264 F HA 0.353 4.880 4.527 0.001 0.000 0.355 264 F C -0.307 175.352 175.800 -0.236 0.000 1.121 264 F CA -1.036 56.878 58.000 -0.143 0.000 1.112 264 F CB 1.194 40.103 39.000 -0.152 0.000 1.126 264 F HN 0.253 nan 8.300 nan 0.000 0.481 265 L N 6.284 127.620 121.223 0.189 0.000 2.268 265 L HA 0.410 4.750 4.340 0.001 0.000 0.289 265 L C -0.460 176.401 176.870 -0.014 0.000 1.064 265 L CA -0.092 54.817 54.840 0.115 0.000 0.824 265 L CB -0.116 42.077 42.059 0.223 0.000 1.202 265 L HN 0.519 nan 8.230 nan 0.000 0.433 266 R N 6.405 126.820 120.500 -0.142 0.000 2.562 266 R HA 0.565 4.905 4.340 0.001 0.000 0.298 266 R C -2.521 173.592 176.300 -0.311 0.000 0.961 266 R CA -1.921 54.043 56.100 -0.227 0.000 0.881 266 R CB 1.185 31.300 30.300 -0.309 0.000 1.159 266 R HN 0.419 nan 8.270 nan 0.000 0.450 267 P HA -0.020 nan 4.420 nan 0.000 0.274 267 P C -0.787 176.373 177.300 -0.234 0.000 1.246 267 P CA -0.421 62.377 63.100 -0.502 0.000 0.795 267 P CB 0.558 31.884 31.700 -0.623 0.000 1.006 268 N N 0.096 118.758 118.700 -0.064 0.000 2.381 268 N HA 0.031 4.771 4.740 0.001 0.000 0.241 268 N C 1.570 177.217 175.510 0.229 0.000 1.279 268 N CA 0.031 53.154 53.050 0.121 0.000 0.896 268 N CB 0.224 38.796 38.487 0.141 0.000 1.118 268 N HN 0.431 nan 8.380 nan 0.000 0.438 269 A N 1.039 124.021 122.820 0.271 0.000 1.978 269 A HA -0.206 4.114 4.320 0.001 0.000 0.220 269 A C 1.261 179.037 177.584 0.319 0.000 1.170 269 A CA 1.847 54.075 52.037 0.319 0.000 0.636 269 A CB -0.317 18.791 19.000 0.182 0.000 0.810 269 A HN 0.790 nan 8.150 nan 0.000 0.448 270 D N -1.737 118.817 120.400 0.257 0.000 2.339 270 D HA 0.019 4.659 4.640 0.001 0.000 0.217 270 D C 0.415 176.873 176.300 0.263 0.000 1.050 270 D CA -0.660 53.466 54.000 0.211 0.000 0.856 270 D CB -0.774 40.112 40.800 0.144 0.000 0.922 270 D HN 0.262 nan 8.370 nan 0.000 0.518 271 F N 2.405 122.497 119.950 0.237 0.000 2.612 271 F HA 0.191 4.719 4.527 0.001 0.000 0.389 271 F C -0.255 175.731 175.800 0.310 0.000 1.055 271 F CA 0.119 58.297 58.000 0.296 0.000 1.232 271 F CB 0.356 39.565 39.000 0.349 0.000 1.044 271 F HN -0.254 nan 8.300 nan 0.000 0.560 272 T N 8.648 122.897 114.554 -0.508 0.000 2.807 272 T HA 0.599 4.949 4.350 0.001 0.000 0.279 272 T C -0.879 173.433 174.700 -0.648 0.000 0.993 272 T CA -0.224 61.571 62.100 -0.509 0.000 0.970 272 T CB 0.773 69.506 68.868 -0.226 0.000 0.950 272 T HN 0.475 nan 8.240 nan 0.000 0.441 273 F N -0.280 119.316 119.950 -0.590 0.000 2.629 273 F HA 0.809 5.337 4.527 0.002 0.000 0.316 273 F C 0.036 175.690 175.800 -0.243 0.000 1.081 273 F CA -1.406 56.342 58.000 -0.421 0.000 0.954 273 F CB 1.144 39.867 39.000 -0.462 0.000 1.337 273 F HN 0.417 nan 8.300 nan 0.000 0.474 274 S N 1.192 116.918 115.700 0.043 0.000 2.481 274 S HA 0.288 4.759 4.470 0.001 0.000 0.276 274 S C 0.727 175.376 174.600 0.081 0.000 1.247 274 S CA -0.527 57.671 58.200 -0.004 0.000 1.053 274 S CB 0.781 63.987 63.200 0.009 0.000 0.925 274 S HN 0.622 nan 8.310 nan 0.000 0.491 275 V N 7.713 127.605 119.914 -0.037 0.000 2.237 275 V HA -0.053 4.067 4.120 0.001 0.000 0.245 275 V C -0.588 175.532 176.094 0.044 0.000 1.046 275 V CA 1.563 63.871 62.300 0.015 0.000 1.007 275 V CB -1.628 30.163 31.823 -0.053 0.000 0.638 275 V HN 0.708 nan 8.190 nan 0.000 0.445 276 P HA -0.164 nan 4.420 nan 0.000 0.215 276 P C 1.962 179.284 177.300 0.038 0.000 1.153 276 P CA 1.330 64.446 63.100 0.026 0.000 0.853 276 P CB -0.116 31.591 31.700 0.011 0.000 0.788 277 L N -0.218 121.028 121.223 0.039 0.000 2.083 277 L HA -0.089 4.251 4.340 0.001 0.000 0.209 277 L C 2.360 179.266 176.870 0.060 0.000 1.083 277 L CA 1.923 56.789 54.840 0.043 0.000 0.752 277 L CB -1.485 40.597 42.059 0.039 0.000 0.899 277 L HN -0.106 nan 8.230 nan 0.000 0.433 278 A N -0.370 122.483 122.820 0.055 0.000 1.883 278 A HA -0.248 4.072 4.320 0.001 0.000 0.217 278 A C 2.432 180.115 177.584 0.164 0.000 1.186 278 A CA 1.948 53.999 52.037 0.023 0.000 0.624 278 A CB -0.574 18.343 19.000 -0.137 0.000 0.822 278 A HN 0.497 nan 8.150 nan 0.000 0.444 279 R N -0.809 119.755 120.500 0.106 0.000 2.096 279 R HA -0.116 4.224 4.340 0.001 0.000 0.235 279 R C 2.156 178.501 176.300 0.075 0.000 1.127 279 R CA 1.393 57.551 56.100 0.097 0.000 0.968 279 R CB -0.244 30.097 30.300 0.067 0.000 0.861 279 R HN 0.697 nan 8.270 nan 0.000 0.440 280 E N 0.122 120.359 120.200 0.063 0.000 2.268 280 E HA -0.148 4.202 4.350 0.001 0.000 0.195 280 E C 1.146 177.765 176.600 0.031 0.000 0.995 280 E CA 1.085 57.508 56.400 0.039 0.000 0.836 280 E CB 0.169 29.889 29.700 0.033 0.000 0.763 280 E HN 0.509 nan 8.360 nan 0.000 0.491 281 C N -2.282 117.055 119.300 0.062 0.000 2.778 281 C HA 0.681 5.142 4.460 0.001 0.000 0.294 281 C C 1.383 176.307 174.990 -0.109 0.000 1.331 281 C CA -0.088 58.939 59.018 0.015 0.000 1.741 281 C CB -0.297 27.477 27.740 0.056 0.000 2.106 281 C HN 0.411 nan 8.230 nan 0.000 0.603 282 G N 0.074 108.823 108.800 -0.083 0.000 2.211 282 G HA2 -0.138 3.822 3.960 0.001 0.000 0.201 282 G HA3 -0.138 3.822 3.960 0.001 0.000 0.201 282 G C -0.325 174.464 174.900 -0.184 0.000 0.997 282 G CA -0.368 44.626 45.100 -0.177 0.000 0.652 282 G HN 0.459 nan 8.290 nan 0.000 0.500 283 F N 1.895 121.837 119.950 -0.014 0.000 2.472 283 F HA 0.474 5.002 4.527 0.001 0.000 0.364 283 F C 0.735 176.572 175.800 0.062 0.000 1.090 283 F CA -0.444 57.567 58.000 0.018 0.000 1.188 283 F CB 1.160 40.086 39.000 -0.125 0.000 1.105 283 F HN -0.041 nan 8.300 nan 0.000 0.536 284 D N 4.057 124.633 120.400 0.293 0.000 2.896 284 D HA 0.123 4.763 4.640 0.001 0.000 0.240 284 D C -0.448 176.001 176.300 0.248 0.000 1.193 284 D CA -0.141 53.985 54.000 0.211 0.000 0.983 284 D CB -0.108 40.791 40.800 0.165 0.000 1.074 284 D HN 0.226 nan 8.370 nan 0.000 0.496 285 V N 0.031 120.089 119.914 0.239 0.000 2.686 285 V HA 0.462 4.582 4.120 0.001 0.000 0.295 285 V C 0.479 176.675 176.094 0.169 0.000 1.055 285 V CA -0.674 61.774 62.300 0.246 0.000 1.050 285 V CB 1.409 33.337 31.823 0.175 0.000 0.984 285 V HN 0.330 nan 8.190 nan 0.000 0.482 286 S N 5.028 120.831 115.700 0.173 0.000 2.217 286 S HA 0.671 5.141 4.470 0.001 0.000 0.168 286 S C -0.655 174.002 174.600 0.095 0.000 1.526 286 S CA -0.569 57.696 58.200 0.109 0.000 1.150 286 S CB -0.534 62.721 63.200 0.091 0.000 1.158 286 S HN 0.693 nan 8.310 nan 0.000 0.473 287 L N 1.844 123.113 121.223 0.078 0.000 2.372 287 L HA 0.511 4.852 4.340 0.001 0.000 0.274 287 L C -0.497 176.381 176.870 0.013 0.000 0.988 287 L CA -0.715 54.151 54.840 0.044 0.000 0.833 287 L CB 1.771 43.855 42.059 0.042 0.000 1.236 287 L HN 0.342 nan 8.230 nan 0.000 0.410 288 D N 2.015 122.415 120.400 0.000 0.000 2.372 288 D HA 0.534 5.174 4.640 0.001 0.000 0.243 288 D C 0.583 176.865 176.300 -0.030 0.000 1.121 288 D CA 1.467 55.462 54.000 -0.010 0.000 0.898 288 D CB 1.236 42.030 40.800 -0.010 0.000 1.202 288 D HN 0.772 nan 8.370 nan 0.000 0.428 289 G N 2.678 111.461 108.800 -0.029 0.000 2.760 289 G HA2 -0.195 3.765 3.960 0.001 0.000 0.246 289 G HA3 -0.195 3.765 3.960 0.001 0.000 0.246 289 G C 0.419 175.283 174.900 -0.059 0.000 1.359 289 G CA -0.124 44.950 45.100 -0.043 0.000 0.861 289 G HN 0.491 nan 8.290 nan 0.000 0.541 290 E N -0.448 119.708 120.200 -0.072 0.000 2.307 290 E HA 0.186 4.536 4.350 0.001 0.000 0.195 290 E C 1.694 178.218 176.600 -0.125 0.000 0.975 290 E CA 1.596 57.950 56.400 -0.076 0.000 0.878 290 E CB 0.380 30.046 29.700 -0.058 0.000 0.845 290 E HN 1.075 nan 8.360 nan 0.000 0.488 291 T N -1.821 112.630 114.554 -0.171 0.000 2.916 291 T HA 0.849 5.199 4.350 0.001 0.000 0.292 291 T C -0.449 174.022 174.700 -0.382 0.000 1.064 291 T CA -0.642 61.287 62.100 -0.286 0.000 1.011 291 T CB 2.584 71.311 68.868 -0.236 0.000 1.152 291 T HN 0.021 nan 8.240 nan 0.000 0.510 292 A N 1.100 123.510 122.820 -0.684 0.000 2.609 292 A HA 0.883 5.203 4.320 0.001 0.000 0.291 292 A C -0.037 177.072 177.584 -0.791 0.000 1.096 292 A CA -0.655 50.972 52.037 -0.684 0.000 0.684 292 A CB 1.147 19.732 19.000 -0.691 0.000 1.282 292 A HN 1.504 nan 8.150 nan 0.000 0.412 293 T N -2.016 112.338 114.554 -0.333 0.000 2.945 293 T HA 0.510 4.861 4.350 0.001 0.000 0.286 293 T C 0.854 175.720 174.700 0.276 0.000 1.025 293 T CA -0.105 61.961 62.100 -0.056 0.000 1.039 293 T CB 0.750 69.643 68.868 0.041 0.000 1.068 293 T HN 1.042 nan 8.240 nan 0.000 0.497 294 F N 1.216 121.387 119.950 0.368 0.000 2.063 294 F HA -0.224 4.303 4.527 0.000 0.000 0.298 294 F C 2.759 178.736 175.800 0.295 0.000 1.105 294 F CA 2.460 60.759 58.000 0.499 0.000 1.215 294 F CB -0.327 38.984 39.000 0.519 0.000 0.972 294 F HN 0.854 nan 8.300 nan 0.000 0.483 295 Q N 0.060 119.962 119.800 0.170 0.000 2.112 295 Q HA -0.262 4.079 4.340 0.001 0.000 0.206 295 Q C 1.882 177.856 176.000 -0.043 0.000 0.987 295 Q CA 2.134 57.922 55.803 -0.025 0.000 0.858 295 Q CB -0.365 28.390 28.738 0.028 0.000 0.905 295 Q HN 0.445 nan 8.270 nan 0.000 0.420 296 D N -0.492 119.929 120.400 0.034 0.000 2.149 296 D HA -0.184 4.456 4.640 0.001 0.000 0.198 296 D C 1.325 177.689 176.300 0.106 0.000 0.990 296 D CA 1.134 55.156 54.000 0.038 0.000 0.839 296 D CB -0.414 40.395 40.800 0.016 0.000 0.948 296 D HN 0.474 nan 8.370 nan 0.000 0.460 297 W N 1.034 122.303 121.300 -0.052 0.000 2.444 297 W HA 0.024 4.684 4.660 -0.000 0.000 0.308 297 W C 1.872 178.298 176.519 -0.154 0.000 1.183 297 W CA 0.599 57.927 57.345 -0.029 0.000 1.340 297 W CB -0.284 29.231 29.460 0.092 0.000 1.138 297 W HN -0.196 nan 8.180 nan 0.000 0.510 298 I N 0.350 120.615 120.570 -0.509 0.000 3.035 298 I HA 0.211 4.382 4.170 0.001 0.000 0.271 298 I C 1.456 177.294 176.117 -0.466 0.000 1.190 298 I CA 1.566 62.400 61.300 -0.776 0.000 1.472 298 I CB -1.354 36.010 38.000 -1.059 0.000 1.116 298 I HN 0.162 nan 8.210 nan 0.000 0.443 299 G N 0.583 109.184 108.800 -0.330 0.000 2.500 299 G HA2 -0.149 3.811 3.960 0.001 0.000 0.209 299 G HA3 -0.149 3.811 3.960 0.001 0.000 0.209 299 G C 0.598 175.369 174.900 -0.215 0.000 1.283 299 G CA -0.342 44.625 45.100 -0.222 0.000 0.960 299 G HN 0.295 nan 8.290 nan 0.000 0.528 300 G N -0.404 108.304 108.800 -0.153 0.000 2.985 300 G HA2 0.382 4.342 3.960 0.001 0.000 0.209 300 G HA3 0.382 4.342 3.960 0.001 0.000 0.209 300 G C 0.445 175.270 174.900 -0.125 0.000 1.165 300 G CA 1.042 46.067 45.100 -0.125 0.000 0.776 300 G HN 0.751 nan 8.290 nan 0.000 0.541 301 N N -1.074 117.536 118.700 -0.149 0.000 2.258 301 N HA 0.430 5.170 4.740 0.001 0.000 0.299 301 N C -1.097 174.325 175.510 -0.147 0.000 1.047 301 N CA -0.750 52.237 53.050 -0.105 0.000 0.814 301 N CB 1.325 39.775 38.487 -0.062 0.000 1.413 301 N HN 0.028 nan 8.380 nan 0.000 0.478 302 Y N 0.943 121.242 120.300 -0.002 0.000 2.904 302 Y HA 0.051 4.601 4.550 0.001 0.000 0.336 302 Y C 0.215 176.070 175.900 -0.075 0.000 1.263 302 Y CA 0.318 58.426 58.100 0.015 0.000 1.547 302 Y CB 0.360 38.831 38.460 0.018 0.000 1.272 302 Y HN 0.116 nan 8.280 nan 0.000 0.596 303 V N 4.630 124.573 119.914 0.049 0.000 2.407 303 V HA 0.178 4.298 4.120 0.001 0.000 0.291 303 V C 0.028 176.067 176.094 -0.092 0.000 1.018 303 V CA -0.933 61.320 62.300 -0.079 0.000 0.842 303 V CB 1.511 33.222 31.823 -0.186 0.000 0.996 303 V HN 0.830 nan 8.190 nan 0.000 0.426 304 N N 3.831 122.402 118.700 -0.214 0.000 2.333 304 N HA 0.231 4.972 4.740 0.001 0.000 0.178 304 N C 0.375 175.670 175.510 -0.357 0.000 1.018 304 N CA 0.688 53.472 53.050 -0.444 0.000 0.882 304 N CB 0.398 38.413 38.487 -0.787 0.000 0.984 304 N HN 0.781 nan 8.380 nan 0.000 0.434 305 I N -3.078 117.314 120.570 -0.297 0.000 3.095 305 I HA 0.589 4.759 4.170 0.001 0.000 0.310 305 I C -1.237 174.674 176.117 -0.343 0.000 1.196 305 I CA -1.265 59.848 61.300 -0.311 0.000 0.985 305 I CB 2.527 40.215 38.000 -0.521 0.000 1.250 305 I HN -0.247 nan 8.210 nan 0.000 0.446 306 R N 2.121 122.352 120.500 -0.449 0.000 2.651 306 R HA 0.587 4.927 4.340 0.001 0.000 0.278 306 R C -1.336 174.772 176.300 -0.320 0.000 1.010 306 R CA -0.761 55.061 56.100 -0.464 0.000 0.896 306 R CB 2.287 32.173 30.300 -0.690 0.000 1.211 306 R HN 0.740 nan 8.270 nan 0.000 0.456 307 R N 0.859 121.292 120.500 -0.112 0.000 2.441 307 R HA 0.208 4.548 4.340 0.001 0.000 0.284 307 R C 0.704 177.087 176.300 0.138 0.000 1.070 307 R CA -0.157 55.965 56.100 0.036 0.000 1.047 307 R CB 0.843 31.157 30.300 0.023 0.000 1.016 307 R HN 0.633 nan 8.270 nan 0.000 0.477 308 T N 0.749 115.426 114.554 0.204 0.000 2.788 308 T HA -0.088 4.262 4.350 0.001 0.000 0.268 308 T C 0.656 175.423 174.700 0.112 0.000 1.044 308 T CA 1.115 63.332 62.100 0.195 0.000 1.139 308 T CB 0.042 68.996 68.868 0.144 0.000 0.867 308 T HN 0.556 nan 8.240 nan 0.000 0.454 309 S N 0.000 115.748 115.700 0.080 0.000 2.498 309 S HA 0.000 4.470 4.470 0.001 0.000 0.327 309 S CA 0.000 58.230 58.200 0.051 0.000 1.107 309 S CB 0.000 63.222 63.200 0.036 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517