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 3a7d_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDTKEQRILR YVQQNAKPGD PQSVLEAIDT YCTQKEWAMN VGDAKGQIMD DATA SEQUENCE AVIREYSPSL VLELGAYCGY SAVRMARLLQ PGARLLTMEM NPDYAAITQQ DATA SEQUENCE MLNFAGLQDK VTILNGASQD LIPQLKKKYD VDTLDMVFLD HWKDRYLPDT DATA SEQUENCE LLLEKCGLLR KGTVLLADNV IVPGTPDFLA YVRGSSSFEC THYSSYLEYM DATA SEQUENCE KVVDGLEKAI YQGP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 2 G C 0.000 174.916 174.900 0.026 0.000 0.946 2 G CA 0.000 45.114 45.100 0.024 0.000 0.502 3 D N 0.765 121.182 120.400 0.029 0.000 2.884 3 D HA 0.007 4.638 4.640 -0.015 0.000 0.198 3 D C 0.497 176.820 176.300 0.038 0.000 1.193 3 D CA 0.865 54.881 54.000 0.028 0.000 0.605 3 D CB -0.951 39.864 40.800 0.025 0.000 0.437 3 D HN 0.870 nan 8.370 nan 0.000 0.233 4 T N 0.405 114.985 114.554 0.043 0.000 2.849 4 T HA 0.276 4.617 4.350 -0.015 0.000 0.284 4 T C 1.344 176.070 174.700 0.042 0.000 1.004 4 T CA -0.275 61.862 62.100 0.063 0.000 1.021 4 T CB 1.880 70.807 68.868 0.098 0.000 1.013 4 T HN 0.409 nan 8.240 nan 0.000 0.527 5 K N 0.235 120.670 120.400 0.059 0.000 2.097 5 K HA -0.161 4.150 4.320 -0.015 0.000 0.206 5 K C 1.826 178.392 176.600 -0.057 0.000 1.049 5 K CA 1.613 57.923 56.287 0.039 0.000 0.933 5 K CB -0.210 32.343 32.500 0.089 0.000 0.717 5 K HN 0.674 nan 8.250 nan 0.000 0.442 6 E N 0.855 121.013 120.200 -0.070 0.000 2.110 6 E HA -0.174 4.167 4.350 -0.015 0.000 0.193 6 E C 2.047 178.551 176.600 -0.160 0.000 0.988 6 E CA 1.324 57.610 56.400 -0.190 0.000 0.804 6 E CB -0.040 29.528 29.700 -0.221 0.000 0.745 6 E HN 0.408 nan 8.360 nan 0.000 0.458 7 Q N -0.064 119.685 119.800 -0.083 0.000 2.123 7 Q HA -0.003 4.328 4.340 -0.015 0.000 0.199 7 Q C 2.159 178.084 176.000 -0.125 0.000 0.966 7 Q CA 0.841 56.596 55.803 -0.080 0.000 0.845 7 Q CB -0.023 28.697 28.738 -0.030 0.000 0.907 7 Q HN 0.182 nan 8.270 nan 0.000 0.439 8 R N 0.349 120.765 120.500 -0.139 0.000 2.075 8 R HA -0.072 4.259 4.340 -0.015 0.000 0.232 8 R C 2.254 178.268 176.300 -0.476 0.000 1.126 8 R CA 1.069 57.049 56.100 -0.199 0.000 0.963 8 R CB -0.292 29.955 30.300 -0.087 0.000 0.858 8 R HN 0.273 nan 8.270 nan 0.000 0.435 9 I N 0.802 121.026 120.570 -0.576 0.000 2.163 9 I HA -0.308 3.853 4.170 -0.015 0.000 0.243 9 I C 2.412 178.300 176.117 -0.383 0.000 1.085 9 I CA 1.038 61.919 61.300 -0.698 0.000 1.347 9 I CB -0.255 37.474 38.000 -0.452 0.000 1.044 9 I HN 0.142 nan 8.210 nan 0.000 0.408 10 L N 0.812 121.870 121.223 -0.274 0.000 2.046 10 L HA -0.190 4.141 4.340 -0.015 0.000 0.208 10 L C 2.633 179.371 176.870 -0.220 0.000 1.077 10 L CA 1.738 56.447 54.840 -0.219 0.000 0.747 10 L CB -0.670 41.287 42.059 -0.171 0.000 0.896 10 L HN 0.077 nan 8.230 nan 0.000 0.432 11 R N -1.650 118.741 120.500 -0.181 0.000 2.091 11 R HA -0.266 4.065 4.340 -0.015 0.000 0.238 11 R C 2.401 178.623 176.300 -0.130 0.000 1.136 11 R CA 2.132 58.149 56.100 -0.139 0.000 0.959 11 R CB -0.712 29.536 30.300 -0.087 0.000 0.856 11 R HN 0.525 nan 8.270 nan 0.000 0.437 12 Y N 0.653 120.801 120.300 -0.254 0.000 2.207 12 Y HA -0.224 4.316 4.550 -0.016 0.000 0.287 12 Y C 2.080 177.871 175.900 -0.182 0.000 1.156 12 Y CA 1.566 59.557 58.100 -0.181 0.000 1.182 12 Y CB -0.079 38.259 38.460 -0.203 0.000 0.979 12 Y HN -0.148 nan 8.280 nan 0.000 0.521 13 V N 0.247 120.080 119.914 -0.134 0.000 2.358 13 V HA -0.331 3.780 4.120 -0.015 0.000 0.246 13 V C 2.097 177.854 176.094 -0.561 0.000 1.047 13 V CA 2.289 64.429 62.300 -0.267 0.000 1.035 13 V CB -0.593 31.062 31.823 -0.280 0.000 0.658 13 V HN 0.442 nan 8.190 nan 0.000 0.452 14 Q N -0.833 118.601 119.800 -0.611 0.000 2.224 14 Q HA -0.210 4.121 4.340 -0.015 0.000 0.203 14 Q C 2.295 178.145 176.000 -0.251 0.000 0.970 14 Q CA 1.343 56.759 55.803 -0.645 0.000 0.865 14 Q CB -0.054 28.454 28.738 -0.383 0.000 0.922 14 Q HN 0.690 nan 8.270 nan 0.000 0.445 15 Q N -0.419 119.234 119.800 -0.244 0.000 2.204 15 Q HA -0.017 4.314 4.340 -0.015 0.000 0.198 15 Q C 0.876 176.760 176.000 -0.193 0.000 0.946 15 Q CA 1.024 56.717 55.803 -0.183 0.000 0.859 15 Q CB 0.347 28.963 28.738 -0.204 0.000 0.946 15 Q HN 0.364 nan 8.270 nan 0.000 0.474 16 N N -0.648 117.874 118.700 -0.298 0.000 2.227 16 N HA 0.191 4.922 4.740 -0.015 0.000 0.196 16 N C -0.539 174.925 175.510 -0.077 0.000 1.142 16 N CA 0.053 52.951 53.050 -0.254 0.000 0.887 16 N CB 0.993 39.165 38.487 -0.525 0.000 1.022 16 N HN 0.042 nan 8.380 nan 0.000 0.500 17 A N 0.664 123.483 122.820 -0.002 0.000 2.282 17 A HA 0.560 4.871 4.320 -0.015 0.000 0.319 17 A C -0.258 177.504 177.584 0.297 0.000 1.121 17 A CA -0.392 51.743 52.037 0.162 0.000 0.836 17 A CB 0.762 19.889 19.000 0.211 0.000 1.146 17 A HN 0.040 nan 8.150 nan 0.000 0.494 18 K N 1.616 122.130 120.400 0.191 0.000 2.248 18 K HA 0.477 4.788 4.320 -0.015 0.000 0.281 18 K C -2.786 173.764 176.600 -0.083 0.000 1.054 18 K CA -1.945 54.382 56.287 0.065 0.000 0.903 18 K CB 0.610 33.121 32.500 0.018 0.000 1.077 18 K HN 0.292 nan 8.250 nan 0.000 0.474 19 P HA 0.080 nan 4.420 nan 0.000 0.264 19 P C 0.226 177.292 177.300 -0.391 0.000 1.193 19 P CA 0.707 63.314 63.100 -0.822 0.000 0.763 19 P CB 0.808 32.077 31.700 -0.720 0.000 0.810 20 G N 1.941 110.541 108.800 -0.333 0.000 2.159 20 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.256 20 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.256 20 G C -0.114 174.728 174.900 -0.096 0.000 0.977 20 G CA 0.096 45.095 45.100 -0.168 0.000 0.652 20 G HN 0.653 nan 8.290 nan 0.000 0.531 21 D N -0.174 120.182 120.400 -0.074 0.000 2.446 21 D HA 0.570 5.201 4.640 -0.015 0.000 0.251 21 D C -0.831 175.474 176.300 0.008 0.000 1.137 21 D CA -2.244 51.741 54.000 -0.026 0.000 0.890 21 D CB 1.496 42.287 40.800 -0.015 0.000 1.071 21 D HN 0.048 nan 8.370 nan 0.000 0.528 22 P HA -0.153 nan 4.420 nan 0.000 0.217 22 P C 1.235 178.533 177.300 -0.004 0.000 1.150 22 P CA 0.857 63.954 63.100 -0.004 0.000 0.832 22 P CB 0.413 32.093 31.700 -0.033 0.000 0.787 23 Q N -0.180 119.619 119.800 -0.003 0.000 2.061 23 Q HA -0.157 4.174 4.340 -0.015 0.000 0.204 23 Q C 2.382 178.405 176.000 0.039 0.000 0.984 23 Q CA 2.134 57.941 55.803 0.006 0.000 0.846 23 Q CB -1.341 27.401 28.738 0.007 0.000 0.902 23 Q HN 0.027 nan 8.270 nan 0.000 0.421 24 S N -1.332 114.399 115.700 0.051 0.000 2.365 24 S HA -0.163 4.298 4.470 -0.015 0.000 0.225 24 S C 1.847 176.513 174.600 0.110 0.000 1.039 24 S CA 1.458 59.706 58.200 0.080 0.000 1.033 24 S CB -0.493 62.757 63.200 0.083 0.000 0.887 24 S HN 0.321 nan 8.310 nan 0.000 0.447 25 V N 2.091 122.077 119.914 0.120 0.000 2.332 25 V HA -0.176 3.935 4.120 -0.015 0.000 0.248 25 V C 2.308 178.473 176.094 0.118 0.000 1.055 25 V CA 1.886 64.262 62.300 0.127 0.000 1.038 25 V CB -0.673 31.232 31.823 0.137 0.000 0.651 25 V HN 0.477 nan 8.190 nan 0.000 0.450 26 L N -0.552 120.719 121.223 0.080 0.000 2.046 26 L HA -0.207 4.124 4.340 -0.015 0.000 0.208 26 L C 2.538 179.550 176.870 0.237 0.000 1.077 26 L CA 1.768 56.684 54.840 0.127 0.000 0.747 26 L CB -0.661 41.376 42.059 -0.037 0.000 0.896 26 L HN 0.365 nan 8.230 nan 0.000 0.432 27 E N 0.135 120.432 120.200 0.162 0.000 2.110 27 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 27 E C 2.315 179.030 176.600 0.191 0.000 0.988 27 E CA 1.098 57.596 56.400 0.163 0.000 0.804 27 E CB -0.127 29.644 29.700 0.119 0.000 0.745 27 E HN 0.482 nan 8.360 nan 0.000 0.458 28 A N 1.164 124.108 122.820 0.206 0.000 1.865 28 A HA -0.216 4.095 4.320 -0.015 0.000 0.217 28 A C 2.179 179.938 177.584 0.292 0.000 1.191 28 A CA 1.353 53.578 52.037 0.312 0.000 0.623 28 A CB -0.723 18.415 19.000 0.230 0.000 0.826 28 A HN 0.164 nan 8.150 nan 0.000 0.444 29 I N -0.089 120.605 120.570 0.208 0.000 2.163 29 I HA -0.281 3.880 4.170 -0.015 0.000 0.243 29 I C 2.016 178.155 176.117 0.037 0.000 1.085 29 I CA 1.677 63.049 61.300 0.120 0.000 1.347 29 I CB -0.559 37.560 38.000 0.199 0.000 1.044 29 I HN 0.271 nan 8.210 nan 0.000 0.408 30 D N 0.464 120.945 120.400 0.136 0.000 2.104 30 D HA -0.148 4.483 4.640 -0.015 0.000 0.194 30 D C 2.245 178.524 176.300 -0.035 0.000 0.994 30 D CA 1.769 55.842 54.000 0.122 0.000 0.830 30 D CB -0.462 40.493 40.800 0.258 0.000 0.959 30 D HN 0.291 nan 8.370 nan 0.000 0.452 31 T N 0.096 114.663 114.554 0.022 0.000 2.652 31 T HA -0.215 4.126 4.350 -0.015 0.000 0.267 31 T C 1.823 176.380 174.700 -0.238 0.000 1.039 31 T CA 1.144 63.221 62.100 -0.038 0.000 1.153 31 T CB -0.688 68.237 68.868 0.095 0.000 0.863 31 T HN 0.200 nan 8.240 nan 0.000 0.428 32 Y N 1.058 121.064 120.300 -0.490 0.000 2.114 32 Y HA -0.271 4.270 4.550 -0.016 0.000 0.282 32 Y C 2.489 178.082 175.900 -0.512 0.000 1.165 32 Y CA 1.106 58.759 58.100 -0.744 0.000 1.148 32 Y CB -0.605 37.338 38.460 -0.862 0.000 0.972 32 Y HN 0.239 nan 8.280 nan 0.000 0.504 33 C N -0.824 118.210 119.300 -0.443 0.000 2.481 33 C HA -0.034 4.417 4.460 -0.015 0.000 0.275 33 C C 2.506 177.045 174.990 -0.752 0.000 1.419 33 C CA 1.345 59.927 59.018 -0.726 0.000 1.773 33 C CB -1.218 25.772 27.740 -1.250 0.000 1.862 33 C HN 0.604 nan 8.230 nan 0.000 0.530 34 T N 0.328 114.568 114.554 -0.523 0.000 2.978 34 T HA -0.098 4.243 4.350 -0.015 0.000 0.262 34 T C 1.866 176.452 174.700 -0.190 0.000 1.063 34 T CA 1.254 63.214 62.100 -0.233 0.000 1.140 34 T CB -0.066 68.760 68.868 -0.071 0.000 0.886 34 T HN 0.629 nan 8.240 nan 0.000 0.470 35 Q N -0.167 119.470 119.800 -0.272 0.000 2.304 35 Q HA 0.187 4.518 4.340 -0.015 0.000 0.204 35 Q C 2.084 177.903 176.000 -0.301 0.000 0.936 35 Q CA 0.571 56.231 55.803 -0.238 0.000 0.878 35 Q CB 0.405 29.014 28.738 -0.215 0.000 0.983 35 Q HN 0.323 nan 8.270 nan 0.000 0.516 36 K N 0.127 120.221 120.400 -0.510 0.000 2.266 36 K HA 0.187 4.498 4.320 -0.015 0.000 0.209 36 K C 0.103 176.459 176.600 -0.407 0.000 1.065 36 K CA 0.553 56.507 56.287 -0.556 0.000 0.946 36 K CB 0.746 32.663 32.500 -0.973 0.000 1.069 36 K HN -0.011 nan 8.250 nan 0.000 0.472 37 E N 0.393 120.320 120.200 -0.455 0.000 2.263 37 E HA 0.100 4.441 4.350 -0.015 0.000 0.268 37 E C -1.800 174.764 176.600 -0.061 0.000 0.884 37 E CA -0.584 55.741 56.400 -0.125 0.000 0.766 37 E CB 1.749 31.472 29.700 0.038 0.000 1.196 37 E HN 0.065 nan 8.360 nan 0.000 0.416 38 W N 3.269 124.501 121.300 -0.113 0.000 2.223 38 W HA 0.321 4.973 4.660 -0.013 0.000 0.334 38 W C -0.588 175.936 176.519 0.008 0.000 1.334 38 W CA 0.318 57.625 57.345 -0.064 0.000 1.246 38 W CB 0.543 30.005 29.460 0.002 0.000 1.184 38 W HN 0.524 nan 8.180 nan 0.000 0.563 39 A N 6.768 129.155 122.820 -0.721 0.000 2.587 39 A HA 0.485 4.796 4.320 -0.015 0.000 0.293 39 A C -0.299 176.637 177.584 -1.079 0.000 1.087 39 A CA -0.844 50.838 52.037 -0.592 0.000 0.692 39 A CB 1.275 20.189 19.000 -0.142 0.000 1.291 39 A HN 0.858 nan 8.150 nan 0.000 0.407 40 M N 1.392 120.529 119.600 -0.773 0.000 3.092 40 M HA 0.235 4.706 4.480 -0.015 0.000 0.228 40 M C -0.455 175.632 176.300 -0.355 0.000 1.301 40 M CA -0.289 54.590 55.300 -0.702 0.000 1.216 40 M CB -1.159 31.173 32.600 -0.447 0.000 1.356 40 M HN 0.470 nan 8.290 nan 0.000 0.463 41 N N 0.720 119.295 118.700 -0.209 0.000 2.399 41 N HA 0.074 4.805 4.740 -0.015 0.000 0.250 41 N C 1.243 176.608 175.510 -0.243 0.000 1.272 41 N CA -0.236 52.725 53.050 -0.148 0.000 0.928 41 N CB 1.440 39.709 38.487 -0.365 0.000 1.158 41 N HN 0.138 nan 8.380 nan 0.000 0.463 42 V N 0.230 120.092 119.914 -0.088 0.000 2.490 42 V HA -0.056 4.055 4.120 -0.015 0.000 0.250 42 V C 1.376 177.350 176.094 -0.201 0.000 1.061 42 V CA 1.648 63.953 62.300 0.008 0.000 1.064 42 V CB -1.476 30.494 31.823 0.245 0.000 0.670 42 V HN 1.042 nan 8.190 nan 0.000 0.461 43 G N -0.004 108.507 108.800 -0.481 0.000 2.781 43 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.683 43 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.683 43 G C 0.036 174.915 174.900 -0.034 0.000 1.390 43 G CA 0.163 44.942 45.100 -0.535 0.000 0.850 43 G HN 0.334 nan 8.290 nan 0.000 0.557 44 D N -0.254 120.156 120.400 0.016 0.000 2.194 44 D HA 0.246 4.877 4.640 -0.015 0.000 0.204 44 D C 2.662 179.000 176.300 0.062 0.000 0.964 44 D CA 2.283 56.354 54.000 0.119 0.000 0.846 44 D CB -0.184 40.693 40.800 0.128 0.000 0.962 44 D HN 0.921 nan 8.370 nan 0.000 0.490 45 A N 0.545 123.382 122.820 0.028 0.000 1.858 45 A HA -0.161 4.150 4.320 -0.015 0.000 0.216 45 A C 2.090 179.704 177.584 0.050 0.000 1.190 45 A CA 1.356 53.425 52.037 0.054 0.000 0.617 45 A CB -0.377 18.676 19.000 0.089 0.000 0.827 45 A HN 0.139 nan 8.150 nan 0.000 0.443 46 K N -0.861 119.560 120.400 0.036 0.000 2.167 46 K HA -0.011 4.300 4.320 -0.015 0.000 0.203 46 K C 2.071 178.686 176.600 0.026 0.000 1.052 46 K CA 0.719 57.028 56.287 0.038 0.000 0.956 46 K CB -0.326 32.207 32.500 0.055 0.000 0.735 46 K HN 0.460 nan 8.250 nan 0.000 0.451 47 G N 1.352 110.183 108.800 0.053 0.000 2.450 47 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.220 47 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.220 47 G C 1.353 176.241 174.900 -0.021 0.000 1.130 47 G CA 0.578 45.698 45.100 0.035 0.000 0.760 47 G HN 0.305 nan 8.290 nan 0.000 0.557 48 Q N -0.446 119.353 119.800 -0.001 0.000 2.079 48 Q HA 0.042 4.373 4.340 -0.015 0.000 0.200 48 Q C 2.605 178.577 176.000 -0.047 0.000 0.974 48 Q CA 0.817 56.611 55.803 -0.016 0.000 0.840 48 Q CB -0.147 28.597 28.738 0.010 0.000 0.898 48 Q HN 0.569 nan 8.270 nan 0.000 0.430 49 I N 0.220 120.754 120.570 -0.060 0.000 2.179 49 I HA -0.325 3.836 4.170 -0.015 0.000 0.242 49 I C 2.523 178.533 176.117 -0.177 0.000 1.088 49 I CA 1.055 62.272 61.300 -0.138 0.000 1.357 49 I CB -0.276 37.631 38.000 -0.154 0.000 1.051 49 I HN 0.323 nan 8.210 nan 0.000 0.409 50 M N 0.815 120.332 119.600 -0.138 0.000 2.108 50 M HA -0.308 4.163 4.480 -0.015 0.000 0.257 50 M C 1.697 177.919 176.300 -0.131 0.000 1.071 50 M CA 2.102 57.309 55.300 -0.155 0.000 1.093 50 M CB -0.246 32.228 32.600 -0.209 0.000 1.345 50 M HN 0.177 nan 8.290 nan 0.000 0.403 51 D N 0.304 120.639 120.400 -0.109 0.000 2.097 51 D HA -0.106 4.525 4.640 -0.015 0.000 0.195 51 D C 1.975 178.235 176.300 -0.067 0.000 0.989 51 D CA 1.788 55.737 54.000 -0.085 0.000 0.827 51 D CB -0.359 40.401 40.800 -0.067 0.000 0.966 51 D HN 0.529 nan 8.370 nan 0.000 0.456 52 A N 0.475 123.250 122.820 -0.074 0.000 1.902 52 A HA -0.136 4.175 4.320 -0.015 0.000 0.217 52 A C 2.524 180.074 177.584 -0.058 0.000 1.181 52 A CA 1.269 53.266 52.037 -0.066 0.000 0.623 52 A CB -0.788 18.169 19.000 -0.071 0.000 0.818 52 A HN 0.147 nan 8.150 nan 0.000 0.443 53 V N 0.557 120.432 119.914 -0.066 0.000 2.343 53 V HA -0.257 3.854 4.120 -0.015 0.000 0.247 53 V C 2.444 178.622 176.094 0.140 0.000 1.051 53 V CA 1.768 64.097 62.300 0.048 0.000 1.036 53 V CB -0.602 31.224 31.823 0.005 0.000 0.654 53 V HN 0.522 nan 8.190 nan 0.000 0.451 54 I N -0.262 120.335 120.570 0.044 0.000 2.179 54 I HA -0.172 3.989 4.170 -0.015 0.000 0.242 54 I C 2.738 178.876 176.117 0.035 0.000 1.088 54 I CA 1.574 62.903 61.300 0.048 0.000 1.357 54 I CB -0.892 37.095 38.000 -0.021 0.000 1.051 54 I HN 0.329 nan 8.210 nan 0.000 0.409 55 R N 0.574 121.066 120.500 -0.013 0.000 2.120 55 R HA -0.207 4.124 4.340 -0.015 0.000 0.234 55 R C 2.020 178.278 176.300 -0.071 0.000 1.123 55 R CA 1.179 57.258 56.100 -0.034 0.000 0.975 55 R CB -0.544 29.731 30.300 -0.042 0.000 0.866 55 R HN 0.523 nan 8.270 nan 0.000 0.446 56 E N -0.025 120.098 120.200 -0.129 0.000 2.110 56 E HA -0.190 4.151 4.350 -0.015 0.000 0.193 56 E C 0.951 177.288 176.600 -0.439 0.000 0.988 56 E CA 1.287 57.488 56.400 -0.331 0.000 0.804 56 E CB 0.046 29.432 29.700 -0.523 0.000 0.745 56 E HN 0.386 nan 8.360 nan 0.000 0.458 57 Y N -0.032 120.272 120.300 0.007 0.000 2.507 57 Y HA 0.233 4.778 4.550 -0.009 0.000 0.263 57 Y C 0.581 176.486 175.900 0.008 0.000 1.093 57 Y CA 0.476 58.585 58.100 0.015 0.000 1.285 57 Y CB 0.545 39.020 38.460 0.025 0.000 1.115 57 Y HN -0.164 nan 8.280 nan 0.000 0.533 58 S N 1.291 117.058 115.700 0.111 0.000 3.405 58 S HA -0.138 4.323 4.470 -0.015 0.000 0.373 58 S C -2.588 172.059 174.600 0.079 0.000 0.939 58 S CA -0.149 58.090 58.200 0.065 0.000 1.295 58 S CB -1.851 61.368 63.200 0.032 0.000 0.919 58 S HN 0.279 nan 8.310 nan 0.000 0.535 59 P HA 0.295 nan 4.420 nan 0.000 0.271 59 P C 0.485 177.807 177.300 0.037 0.000 1.218 59 P CA -0.404 62.735 63.100 0.064 0.000 0.780 59 P CB 1.021 32.751 31.700 0.051 0.000 0.901 60 S N 0.875 116.594 115.700 0.033 0.000 2.439 60 S HA 0.063 4.524 4.470 -0.015 0.000 0.224 60 S C 0.609 175.218 174.600 0.016 0.000 1.029 60 S CA 0.413 58.626 58.200 0.022 0.000 0.946 60 S CB -0.159 63.055 63.200 0.023 0.000 0.797 60 S HN 0.378 nan 8.310 nan 0.000 0.504 61 L N 2.068 123.300 121.223 0.016 0.000 2.404 61 L HA 0.574 4.905 4.340 -0.015 0.000 0.272 61 L C -1.362 175.511 176.870 0.005 0.000 0.980 61 L CA -0.477 54.368 54.840 0.008 0.000 0.836 61 L CB 1.711 43.776 42.059 0.010 0.000 1.238 61 L HN -0.125 nan 8.230 nan 0.000 0.408 62 V N 5.262 125.175 119.914 -0.002 0.000 2.555 62 V HA 0.566 4.677 4.120 -0.015 0.000 0.302 62 V C -0.672 175.415 176.094 -0.011 0.000 1.038 62 V CA -0.719 61.581 62.300 -0.001 0.000 0.887 62 V CB 1.833 33.655 31.823 -0.002 0.000 0.991 62 V HN 0.645 nan 8.190 nan 0.000 0.434 63 L N 3.810 125.027 121.223 -0.010 0.000 2.333 63 L HA 0.659 4.990 4.340 -0.015 0.000 0.280 63 L C -0.329 176.536 176.870 -0.009 0.000 1.004 63 L CA 0.023 54.845 54.840 -0.030 0.000 0.820 63 L CB 1.585 43.613 42.059 -0.052 0.000 1.247 63 L HN 0.860 nan 8.230 nan 0.000 0.416 64 E N 5.225 125.421 120.200 -0.007 0.000 2.171 64 E HA 0.466 4.807 4.350 -0.015 0.000 0.271 64 E C -1.653 174.900 176.600 -0.079 0.000 0.916 64 E CA -0.686 55.736 56.400 0.035 0.000 0.774 64 E CB 1.245 31.022 29.700 0.128 0.000 1.128 64 E HN 0.745 nan 8.360 nan 0.000 0.403 65 L N 4.394 125.491 121.223 -0.211 0.000 2.262 65 L HA 0.562 4.893 4.340 -0.015 0.000 0.288 65 L C 0.265 177.004 176.870 -0.218 0.000 1.035 65 L CA -0.378 54.225 54.840 -0.394 0.000 0.820 65 L CB 1.138 42.624 42.059 -0.956 0.000 1.204 65 L HN 0.890 nan 8.230 nan 0.000 0.424 66 G N 2.279 111.057 108.800 -0.037 0.000 3.439 66 G HA2 0.003 3.954 3.960 -0.015 0.000 0.684 66 G HA3 0.003 3.954 3.960 -0.015 0.000 0.684 66 G C 0.300 175.293 174.900 0.155 0.000 1.005 66 G CA -0.185 44.986 45.100 0.119 0.000 0.837 66 G HN 0.836 nan 8.290 nan 0.000 0.470 67 A N 3.381 126.310 122.820 0.182 0.000 1.924 67 A HA 0.533 4.844 4.320 -0.015 0.000 0.211 67 A C 1.473 179.213 177.584 0.260 0.000 1.198 67 A CA 1.759 53.907 52.037 0.186 0.000 0.657 67 A CB -0.221 18.859 19.000 0.133 0.000 0.852 67 A HN 2.445 nan 8.150 nan 0.000 0.454 68 Y N -1.353 119.003 120.300 0.093 0.000 2.852 68 Y HA -0.446 4.094 4.550 -0.016 0.000 0.469 68 Y C 1.767 177.638 175.900 -0.049 0.000 1.168 68 Y CA 1.224 59.309 58.100 -0.024 0.000 2.632 68 Y CB -1.538 36.884 38.460 -0.062 0.000 1.196 68 Y HN 0.312 nan 8.280 nan 0.000 0.624 69 C N 1.225 120.286 119.300 -0.399 0.000 2.696 69 C HA 0.514 4.965 4.460 -0.015 0.000 0.264 69 C C 1.710 176.652 174.990 -0.080 0.000 1.288 69 C CA 1.070 59.865 59.018 -0.372 0.000 1.717 69 C CB -0.441 26.990 27.740 -0.515 0.000 1.893 69 C HN 1.519 nan 8.230 nan 0.000 0.577 70 G N -0.593 108.230 108.800 0.040 0.000 2.144 70 G HA2 -0.339 3.612 3.960 -0.015 0.000 0.218 70 G HA3 -0.339 3.612 3.960 -0.015 0.000 0.218 70 G C 0.411 175.361 174.900 0.084 0.000 0.988 70 G CA 0.375 45.511 45.100 0.060 0.000 0.659 70 G HN 0.449 nan 8.290 nan 0.000 0.522 71 Y N 2.583 122.893 120.300 0.018 0.000 2.070 71 Y HA -0.150 4.394 4.550 -0.011 0.000 0.280 71 Y C 2.939 178.842 175.900 0.004 0.000 1.148 71 Y CA 3.325 61.438 58.100 0.022 0.000 1.125 71 Y CB -0.332 38.159 38.460 0.051 0.000 0.975 71 Y HN 0.568 nan 8.280 nan 0.000 0.492 72 S N 0.153 115.931 115.700 0.130 0.000 2.428 72 S HA -0.083 4.378 4.470 -0.015 0.000 0.230 72 S C 2.168 176.686 174.600 -0.137 0.000 1.014 72 S CA 0.631 58.791 58.200 -0.066 0.000 0.957 72 S CB -0.938 62.263 63.200 0.000 0.000 0.784 72 S HN 0.528 nan 8.310 nan 0.000 0.499 73 A N 1.732 124.530 122.820 -0.037 0.000 1.902 73 A HA 0.053 4.364 4.320 -0.015 0.000 0.217 73 A C 2.394 179.927 177.584 -0.085 0.000 1.181 73 A CA 1.687 53.700 52.037 -0.041 0.000 0.623 73 A CB -1.120 17.885 19.000 0.008 0.000 0.818 73 A HN 0.433 nan 8.150 nan 0.000 0.443 74 V N -0.176 119.672 119.914 -0.109 0.000 2.358 74 V HA -0.232 3.879 4.120 -0.015 0.000 0.246 74 V C 2.626 178.609 176.094 -0.185 0.000 1.047 74 V CA 2.071 64.294 62.300 -0.129 0.000 1.035 74 V CB -0.783 30.962 31.823 -0.130 0.000 0.658 74 V HN 0.507 nan 8.190 nan 0.000 0.452 75 R N -0.731 119.594 120.500 -0.292 0.000 2.096 75 R HA -0.176 4.155 4.340 -0.015 0.000 0.240 75 R C 2.300 178.483 176.300 -0.195 0.000 1.139 75 R CA 1.968 57.895 56.100 -0.288 0.000 0.952 75 R CB -0.281 29.793 30.300 -0.376 0.000 0.854 75 R HN 0.462 nan 8.270 nan 0.000 0.436 76 M N -1.091 118.398 119.600 -0.186 0.000 2.160 76 M HA -0.014 4.457 4.480 -0.015 0.000 0.264 76 M C 2.374 178.617 176.300 -0.095 0.000 1.073 76 M CA 1.331 56.543 55.300 -0.146 0.000 1.142 76 M CB -0.068 32.436 32.600 -0.160 0.000 1.358 76 M HN 0.159 nan 8.290 nan 0.000 0.422 77 A N 1.045 123.816 122.820 -0.083 0.000 2.067 77 A HA -0.150 4.161 4.320 -0.015 0.000 0.219 77 A C 2.085 179.637 177.584 -0.052 0.000 1.158 77 A CA 1.371 53.375 52.037 -0.056 0.000 0.661 77 A CB -0.766 18.207 19.000 -0.044 0.000 0.801 77 A HN 0.601 nan 8.150 nan 0.000 0.452 78 R N -0.391 120.069 120.500 -0.066 0.000 2.236 78 R HA 0.165 4.496 4.340 -0.015 0.000 0.208 78 R C 0.916 177.187 176.300 -0.050 0.000 1.036 78 R CA 1.033 57.100 56.100 -0.056 0.000 1.001 78 R CB -0.336 29.925 30.300 -0.065 0.000 0.896 78 R HN 0.452 nan 8.270 nan 0.000 0.464 79 L N 1.044 122.235 121.223 -0.054 0.000 2.616 79 L HA 0.302 4.633 4.340 -0.015 0.000 0.229 79 L C 0.428 177.280 176.870 -0.031 0.000 1.110 79 L CA -0.310 54.504 54.840 -0.044 0.000 0.884 79 L CB 0.244 42.272 42.059 -0.052 0.000 1.115 79 L HN 0.090 nan 8.230 nan 0.000 0.481 80 L N 1.152 122.358 121.223 -0.029 0.000 2.380 80 L HA 0.115 4.446 4.340 -0.015 0.000 0.273 80 L C 0.543 177.405 176.870 -0.013 0.000 1.138 80 L CA -0.367 54.462 54.840 -0.018 0.000 0.832 80 L CB 0.523 42.571 42.059 -0.018 0.000 1.124 80 L HN 0.165 nan 8.230 nan 0.000 0.454 81 Q N 3.175 122.971 119.800 -0.007 0.000 2.474 81 Q HA 0.141 4.472 4.340 -0.015 0.000 0.256 81 Q C -2.102 173.895 176.000 -0.005 0.000 1.048 81 Q CA -1.472 54.328 55.803 -0.005 0.000 0.922 81 Q CB -0.160 28.578 28.738 0.000 0.000 1.288 81 Q HN 0.318 nan 8.270 nan 0.000 0.484 82 P HA 0.039 nan 4.420 nan 0.000 0.268 82 P C 0.580 177.880 177.300 -0.000 0.000 1.204 82 P CA 1.018 64.116 63.100 -0.004 0.000 0.768 82 P CB 0.390 32.088 31.700 -0.004 0.000 0.842 83 G N 1.480 110.280 108.800 0.001 0.000 2.267 83 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.257 83 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.257 83 G C 0.459 175.363 174.900 0.006 0.000 0.998 83 G CA 0.104 45.206 45.100 0.004 0.000 0.620 83 G HN 0.868 nan 8.290 nan 0.000 0.529 84 A N 0.429 123.251 122.820 0.004 0.000 2.371 84 A HA 0.793 5.104 4.320 -0.015 0.000 0.257 84 A C 0.609 178.193 177.584 0.001 0.000 1.089 84 A CA 0.164 52.203 52.037 0.004 0.000 0.794 84 A CB 0.542 19.545 19.000 0.004 0.000 1.029 84 A HN 0.416 nan 8.150 nan 0.000 0.488 85 R N -0.034 120.466 120.500 0.001 0.000 2.837 85 R HA 0.628 4.959 4.340 -0.015 0.000 0.271 85 R C -1.772 174.523 176.300 -0.009 0.000 0.993 85 R CA -0.870 55.228 56.100 -0.003 0.000 0.931 85 R CB 1.562 31.863 30.300 0.002 0.000 1.206 85 R HN 0.630 nan 8.270 nan 0.000 0.474 86 L N 1.728 122.942 121.223 -0.015 0.000 2.362 86 L HA 0.541 4.872 4.340 -0.015 0.000 0.275 86 L C -1.385 175.467 176.870 -0.030 0.000 0.998 86 L CA -0.399 54.429 54.840 -0.020 0.000 0.820 86 L CB 1.489 43.535 42.059 -0.022 0.000 1.270 86 L HN 0.464 nan 8.230 nan 0.000 0.415 87 L N 4.005 125.202 121.223 -0.043 0.000 2.307 87 L HA 0.657 4.988 4.340 -0.015 0.000 0.284 87 L C -0.101 176.732 176.870 -0.061 0.000 1.023 87 L CA -0.509 54.285 54.840 -0.076 0.000 0.810 87 L CB 1.805 43.792 42.059 -0.120 0.000 1.231 87 L HN 0.676 nan 8.230 nan 0.000 0.423 88 T N 3.885 118.405 114.554 -0.058 0.000 2.879 88 T HA 0.569 4.910 4.350 -0.015 0.000 0.290 88 T C -0.624 174.051 174.700 -0.041 0.000 0.993 88 T CA -0.525 61.557 62.100 -0.030 0.000 0.975 88 T CB 0.931 69.806 68.868 0.012 0.000 0.981 88 T HN 0.476 nan 8.240 nan 0.000 0.439 89 M N 4.097 123.668 119.600 -0.049 0.000 2.113 89 M HA 0.483 4.954 4.480 -0.015 0.000 0.352 89 M C -0.554 175.751 176.300 0.009 0.000 1.170 89 M CA -0.589 54.684 55.300 -0.044 0.000 1.053 89 M CB 1.253 33.805 32.600 -0.080 0.000 1.601 89 M HN 0.565 nan 8.290 nan 0.000 0.459 90 E N 3.633 123.855 120.200 0.035 0.000 2.241 90 E HA 0.276 4.617 4.350 -0.015 0.000 0.263 90 E C 0.059 176.701 176.600 0.071 0.000 0.882 90 E CA -0.419 56.034 56.400 0.087 0.000 0.769 90 E CB 1.280 31.049 29.700 0.115 0.000 1.185 90 E HN 0.759 nan 8.360 nan 0.000 0.415 91 M N 2.639 122.288 119.600 0.082 0.000 2.447 91 M HA 0.261 4.732 4.480 -0.015 0.000 0.264 91 M C 0.411 176.720 176.300 0.015 0.000 1.095 91 M CA 0.520 55.845 55.300 0.041 0.000 1.125 91 M CB 0.223 32.840 32.600 0.030 0.000 1.389 91 M HN 0.203 nan 8.290 nan 0.000 0.459 92 N N 2.845 121.560 118.700 0.024 0.000 2.462 92 N HA 0.244 4.975 4.740 -0.015 0.000 0.242 92 N C -2.061 173.407 175.510 -0.070 0.000 1.010 92 N CA -2.147 50.851 53.050 -0.086 0.000 0.939 92 N CB 1.202 39.537 38.487 -0.254 0.000 1.127 92 N HN 0.052 nan 8.380 nan 0.000 0.509 93 P HA -0.095 nan 4.420 nan 0.000 0.219 93 P C 0.264 177.550 177.300 -0.023 0.000 1.146 93 P CA 1.025 64.110 63.100 -0.025 0.000 0.808 93 P CB 0.602 32.286 31.700 -0.026 0.000 0.779 94 D N -0.621 119.730 120.400 -0.083 0.000 2.084 94 D HA -0.166 4.465 4.640 -0.015 0.000 0.196 94 D C 2.091 178.444 176.300 0.088 0.000 0.985 94 D CA 1.251 55.225 54.000 -0.044 0.000 0.826 94 D CB -1.078 39.653 40.800 -0.114 0.000 0.978 94 D HN 0.178 nan 8.370 nan 0.000 0.456 95 Y N 1.332 121.642 120.300 0.017 0.000 2.224 95 Y HA 0.015 4.556 4.550 -0.014 0.000 0.289 95 Y C 2.526 178.425 175.900 -0.001 0.000 1.146 95 Y CA 0.112 58.211 58.100 -0.002 0.000 1.182 95 Y CB -1.232 37.270 38.460 0.070 0.000 0.983 95 Y HN -0.074 nan 8.280 nan 0.000 0.524 96 A N 0.020 122.942 122.820 0.170 0.000 1.972 96 A HA -0.081 4.230 4.320 -0.015 0.000 0.219 96 A C 2.514 180.137 177.584 0.065 0.000 1.169 96 A CA 1.836 53.933 52.037 0.099 0.000 0.635 96 A CB -0.976 18.065 19.000 0.068 0.000 0.810 96 A HN 0.374 nan 8.150 nan 0.000 0.446 97 A N 0.026 122.880 122.820 0.057 0.000 1.874 97 A HA 0.047 4.358 4.320 -0.015 0.000 0.214 97 A C 1.994 179.595 177.584 0.029 0.000 1.189 97 A CA 1.259 53.318 52.037 0.036 0.000 0.615 97 A CB -0.443 18.573 19.000 0.026 0.000 0.830 97 A HN 0.375 nan 8.150 nan 0.000 0.443 98 I N 0.498 121.087 120.570 0.033 0.000 2.113 98 I HA -0.259 3.902 4.170 -0.015 0.000 0.242 98 I C 2.544 178.652 176.117 -0.015 0.000 1.064 98 I CA 2.280 63.575 61.300 -0.009 0.000 1.320 98 I CB -1.978 35.998 38.000 -0.041 0.000 1.028 98 I HN 0.255 nan 8.210 nan 0.000 0.406 99 T N 0.228 114.786 114.554 0.006 0.000 2.684 99 T HA -0.263 4.078 4.350 -0.015 0.000 0.267 99 T C 1.854 176.567 174.700 0.022 0.000 1.036 99 T CA 1.875 63.983 62.100 0.014 0.000 1.148 99 T CB -0.276 68.618 68.868 0.043 0.000 0.863 99 T HN 0.245 nan 8.240 nan 0.000 0.436 100 Q N 1.130 120.946 119.800 0.027 0.000 2.061 100 Q HA -0.114 4.217 4.340 -0.015 0.000 0.204 100 Q C 2.251 178.270 176.000 0.032 0.000 0.984 100 Q CA 1.754 57.574 55.803 0.028 0.000 0.846 100 Q CB -0.317 28.438 28.738 0.027 0.000 0.902 100 Q HN 0.564 nan 8.270 nan 0.000 0.421 101 Q N -1.251 118.566 119.800 0.028 0.000 2.172 101 Q HA -0.100 4.231 4.340 -0.015 0.000 0.200 101 Q C 1.906 177.942 176.000 0.060 0.000 0.964 101 Q CA 1.256 57.083 55.803 0.040 0.000 0.855 101 Q CB -0.031 28.718 28.738 0.018 0.000 0.918 101 Q HN 0.375 nan 8.270 nan 0.000 0.444 102 M N 0.175 119.793 119.600 0.029 0.000 2.117 102 M HA -0.130 4.341 4.480 -0.015 0.000 0.262 102 M C 1.609 177.957 176.300 0.080 0.000 1.065 102 M CA 1.533 56.855 55.300 0.036 0.000 1.114 102 M CB 0.001 32.601 32.600 0.000 0.000 1.361 102 M HN 0.149 nan 8.290 nan 0.000 0.408 103 L N -0.535 120.720 121.223 0.053 0.000 2.156 103 L HA -0.173 4.158 4.340 -0.015 0.000 0.208 103 L C 1.986 178.888 176.870 0.052 0.000 1.095 103 L CA 0.617 55.482 54.840 0.042 0.000 0.770 103 L CB -0.807 41.265 42.059 0.022 0.000 0.914 103 L HN 0.299 nan 8.230 nan 0.000 0.439 104 N N 0.056 118.795 118.700 0.066 0.000 2.084 104 N HA -0.215 4.516 4.740 -0.015 0.000 0.190 104 N C 1.698 177.254 175.510 0.077 0.000 1.030 104 N CA 1.299 54.384 53.050 0.059 0.000 0.849 104 N CB -0.489 38.035 38.487 0.061 0.000 1.012 104 N HN 0.158 nan 8.380 nan 0.000 0.423 105 F N 1.541 121.480 119.950 -0.018 0.000 2.161 105 F HA -0.120 4.397 4.527 -0.016 0.000 0.300 105 F C 2.098 177.886 175.800 -0.020 0.000 1.089 105 F CA 1.295 59.283 58.000 -0.019 0.000 1.282 105 F CB -0.199 38.788 39.000 -0.020 0.000 1.010 105 F HN 0.051 nan 8.300 nan 0.000 0.485 106 A N -0.343 122.557 122.820 0.133 0.000 2.168 106 A HA 0.255 4.566 4.320 -0.015 0.000 0.215 106 A C 1.831 179.397 177.584 -0.030 0.000 1.152 106 A CA 0.892 52.958 52.037 0.047 0.000 0.716 106 A CB -1.403 17.631 19.000 0.056 0.000 0.794 106 A HN 0.935 nan 8.150 nan 0.000 0.465 107 G N -1.252 107.525 108.800 -0.039 0.000 2.198 107 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.257 107 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.257 107 G C 0.368 175.251 174.900 -0.029 0.000 1.042 107 G CA 0.479 45.550 45.100 -0.049 0.000 0.791 107 G HN 0.568 nan 8.290 nan 0.000 0.502 108 L N 0.305 121.519 121.223 -0.015 0.000 2.906 108 L HA 0.156 4.487 4.340 -0.015 0.000 0.255 108 L C 2.574 179.439 176.870 -0.008 0.000 1.166 108 L CA 0.455 55.286 54.840 -0.015 0.000 0.977 108 L CB 0.232 42.281 42.059 -0.018 0.000 1.313 108 L HN 0.457 nan 8.230 nan 0.000 0.549 109 Q N -0.276 119.522 119.800 -0.003 0.000 2.291 109 Q HA -0.198 4.133 4.340 -0.015 0.000 0.206 109 Q C 0.416 176.417 176.000 0.002 0.000 0.976 109 Q CA 1.477 57.282 55.803 0.003 0.000 0.875 109 Q CB -0.185 28.558 28.738 0.008 0.000 0.927 109 Q HN 0.379 nan 8.270 nan 0.000 0.450 110 D N 0.920 121.319 120.400 -0.003 0.000 2.355 110 D HA 0.050 4.681 4.640 -0.015 0.000 0.218 110 D C 0.914 177.214 176.300 -0.001 0.000 1.004 110 D CA 0.421 54.421 54.000 -0.001 0.000 0.880 110 D CB 0.270 41.068 40.800 -0.004 0.000 0.911 110 D HN 0.371 nan 8.370 nan 0.000 0.528 111 K N -0.115 120.281 120.400 -0.005 0.000 2.353 111 K HA 0.167 4.478 4.320 -0.015 0.000 0.195 111 K C -0.062 176.533 176.600 -0.008 0.000 1.031 111 K CA 0.121 56.404 56.287 -0.007 0.000 1.079 111 K CB 1.961 34.453 32.500 -0.014 0.000 0.857 111 K HN -0.104 nan 8.250 nan 0.000 0.535 112 V N 1.244 121.155 119.914 -0.005 0.000 2.656 112 V HA 0.246 4.357 4.120 -0.015 0.000 0.307 112 V C -0.462 175.631 176.094 -0.003 0.000 1.051 112 V CA -0.842 61.453 62.300 -0.008 0.000 0.893 112 V CB 2.023 33.841 31.823 -0.007 0.000 0.999 112 V HN -0.033 nan 8.190 nan 0.000 0.426 113 T N 5.414 119.960 114.554 -0.013 0.000 2.770 113 T HA 0.623 4.964 4.350 -0.015 0.000 0.283 113 T C -0.226 174.454 174.700 -0.033 0.000 0.988 113 T CA -0.155 61.936 62.100 -0.015 0.000 0.957 113 T CB 0.904 69.762 68.868 -0.018 0.000 0.930 113 T HN 0.403 nan 8.240 nan 0.000 0.443 114 I N 3.983 124.546 120.570 -0.013 0.000 2.352 114 I HA 0.291 4.452 4.170 -0.015 0.000 0.290 114 I C -0.098 176.003 176.117 -0.027 0.000 1.036 114 I CA -0.565 60.727 61.300 -0.013 0.000 1.336 114 I CB 0.689 38.698 38.000 0.014 0.000 1.407 114 I HN 0.346 nan 8.210 nan 0.000 0.497 115 L N 6.896 128.082 121.223 -0.061 0.000 2.264 115 L HA 0.367 4.698 4.340 -0.015 0.000 0.289 115 L C -0.086 176.774 176.870 -0.016 0.000 1.044 115 L CA -0.577 54.219 54.840 -0.072 0.000 0.807 115 L CB 0.527 42.474 42.059 -0.186 0.000 1.192 115 L HN 0.574 nan 8.230 nan 0.000 0.425 116 N N 3.673 122.383 118.700 0.016 0.000 2.406 116 N HA 0.531 5.262 4.740 -0.015 0.000 0.251 116 N C 0.240 175.763 175.510 0.022 0.000 1.069 116 N CA 0.103 53.167 53.050 0.023 0.000 0.947 116 N CB 1.879 40.383 38.487 0.029 0.000 1.111 116 N HN 0.908 nan 8.380 nan 0.000 0.497 117 G N 0.015 108.825 108.800 0.017 0.000 2.368 117 G HA2 0.309 4.260 3.960 -0.015 0.000 0.302 117 G HA3 0.309 4.260 3.960 -0.015 0.000 0.302 117 G C -1.531 173.376 174.900 0.012 0.000 1.329 117 G CA -0.610 44.497 45.100 0.013 0.000 0.935 117 G HN 0.597 nan 8.290 nan 0.000 0.590 118 A N -0.147 122.678 122.820 0.007 0.000 2.371 118 A HA 0.670 4.981 4.320 -0.015 0.000 0.257 118 A C 1.832 179.425 177.584 0.015 0.000 1.089 118 A CA 1.009 53.054 52.037 0.014 0.000 0.794 118 A CB 0.538 19.534 19.000 -0.007 0.000 1.029 118 A HN 2.266 nan 8.150 nan 0.000 0.488 119 S N 1.177 116.895 115.700 0.031 0.000 2.370 119 S HA -0.267 4.194 4.470 -0.015 0.000 0.226 119 S C 1.675 176.285 174.600 0.016 0.000 1.033 119 S CA 1.517 59.720 58.200 0.004 0.000 1.011 119 S CB -0.505 62.688 63.200 -0.010 0.000 0.852 119 S HN 0.860 nan 8.310 nan 0.000 0.457 120 Q N 1.473 121.294 119.800 0.034 0.000 2.226 120 Q HA -0.137 4.194 4.340 -0.015 0.000 0.204 120 Q C 0.775 176.782 176.000 0.013 0.000 0.975 120 Q CA 1.575 57.392 55.803 0.023 0.000 0.866 120 Q CB -0.616 28.133 28.738 0.017 0.000 0.915 120 Q HN 0.559 nan 8.270 nan 0.000 0.440 121 D N 0.656 121.062 120.400 0.010 0.000 2.240 121 D HA 0.110 4.741 4.640 -0.015 0.000 0.206 121 D C 2.170 178.483 176.300 0.021 0.000 0.963 121 D CA 0.409 54.416 54.000 0.012 0.000 0.863 121 D CB 0.186 40.991 40.800 0.008 0.000 0.973 121 D HN 0.221 nan 8.370 nan 0.000 0.501 122 L N 0.394 121.627 121.223 0.016 0.000 2.249 122 L HA 0.091 4.422 4.340 -0.015 0.000 0.207 122 L C 2.428 179.308 176.870 0.018 0.000 1.090 122 L CA 0.256 55.110 54.840 0.022 0.000 0.802 122 L CB -0.019 42.036 42.059 -0.007 0.000 0.947 122 L HN -0.085 nan 8.230 nan 0.000 0.453 123 I N 0.686 121.256 120.570 0.000 0.000 2.208 123 I HA -0.209 3.952 4.170 -0.015 0.000 0.245 123 I C -0.550 175.577 176.117 0.016 0.000 1.097 123 I CA 1.416 62.714 61.300 -0.003 0.000 1.363 123 I CB -1.095 36.898 38.000 -0.011 0.000 1.051 123 I HN 0.223 nan 8.210 nan 0.000 0.413 124 P HA -0.091 nan 4.420 nan 0.000 0.242 124 P C 0.918 178.243 177.300 0.041 0.000 1.197 124 P CA 1.047 64.163 63.100 0.027 0.000 0.765 124 P CB 0.033 31.746 31.700 0.022 0.000 0.936 125 Q N -1.634 118.204 119.800 0.063 0.000 2.217 125 Q HA 0.220 4.551 4.340 -0.015 0.000 0.217 125 Q C 1.684 177.777 176.000 0.155 0.000 0.844 125 Q CA -0.151 55.709 55.803 0.096 0.000 0.957 125 Q CB -0.057 28.753 28.738 0.121 0.000 1.127 125 Q HN 0.239 nan 8.270 nan 0.000 0.503 126 L N 0.578 121.877 121.223 0.126 0.000 2.017 126 L HA -0.224 4.107 4.340 -0.015 0.000 0.208 126 L C 2.139 179.095 176.870 0.144 0.000 1.073 126 L CA 1.464 56.393 54.840 0.148 0.000 0.745 126 L CB -0.247 41.841 42.059 0.048 0.000 0.894 126 L HN 0.193 nan 8.230 nan 0.000 0.432 127 K N -0.375 120.075 120.400 0.083 0.000 2.007 127 K HA -0.183 4.128 4.320 -0.015 0.000 0.206 127 K C 2.355 178.985 176.600 0.050 0.000 1.047 127 K CA 1.495 57.818 56.287 0.060 0.000 0.937 127 K CB -0.220 32.303 32.500 0.038 0.000 0.718 127 K HN 0.054 nan 8.250 nan 0.000 0.438 128 K N 1.814 122.238 120.400 0.040 0.000 2.025 128 K HA -0.079 4.232 4.320 -0.015 0.000 0.207 128 K C 1.771 178.360 176.600 -0.019 0.000 1.049 128 K CA 1.379 57.674 56.287 0.012 0.000 0.933 128 K CB -0.059 32.447 32.500 0.009 0.000 0.714 128 K HN 0.155 nan 8.250 nan 0.000 0.438 129 K N -1.877 118.513 120.400 -0.017 0.000 2.367 129 K HA 0.140 4.451 4.320 -0.015 0.000 0.194 129 K C 0.447 176.790 176.600 -0.427 0.000 1.027 129 K CA 0.526 56.700 56.287 -0.188 0.000 1.075 129 K CB 0.358 32.752 32.500 -0.176 0.000 0.845 129 K HN 0.437 nan 8.250 nan 0.000 0.529 130 Y N -0.420 119.881 120.300 0.001 0.000 2.728 130 Y HA 0.074 4.615 4.550 -0.014 0.000 0.256 130 Y C 0.161 176.062 175.900 0.002 0.000 1.112 130 Y CA 0.308 58.409 58.100 0.001 0.000 1.240 130 Y CB 0.668 39.129 38.460 0.001 0.000 1.337 130 Y HN 0.151 nan 8.280 nan 0.000 0.559 131 D N 0.644 121.101 120.400 0.095 0.000 2.697 131 D HA -0.113 4.518 4.640 -0.015 0.000 0.238 131 D C -0.389 175.954 176.300 0.071 0.000 1.152 131 D CA 0.844 54.881 54.000 0.062 0.000 0.666 131 D CB -1.811 nan 40.800 nan 0.000 1.037 131 D HN 0.086 nan 8.370 nan 0.000 0.423 132 V N 0.627 120.588 119.914 0.078 0.000 2.350 132 V HA 0.473 4.584 4.120 -0.015 0.000 0.276 132 V C 1.212 177.329 176.094 0.039 0.000 1.028 132 V CA -0.072 62.261 62.300 0.056 0.000 0.860 132 V CB 1.607 33.460 31.823 0.051 0.000 0.990 132 V HN 0.600 nan 8.190 nan 0.000 0.453 133 D N 3.928 124.347 120.400 0.031 0.000 1.989 133 D HA -0.008 4.623 4.640 -0.015 0.000 0.259 133 D C 1.080 177.394 176.300 0.023 0.000 0.992 133 D CA 1.504 55.520 54.000 0.026 0.000 0.912 133 D CB 0.198 41.013 40.800 0.025 0.000 1.083 133 D HN 0.658 nan 8.370 nan 0.000 0.441 134 T N -1.754 112.813 114.554 0.022 0.000 2.938 134 T HA 0.643 4.984 4.350 -0.015 0.000 0.285 134 T C -0.025 174.684 174.700 0.015 0.000 1.028 134 T CA -0.933 61.177 62.100 0.018 0.000 1.005 134 T CB 1.045 69.928 68.868 0.026 0.000 1.157 134 T HN 0.116 nan 8.240 nan 0.000 0.550 135 L N 1.486 122.715 121.223 0.009 0.000 2.317 135 L HA 0.411 4.742 4.340 -0.015 0.000 0.281 135 L C 0.609 177.487 176.870 0.013 0.000 1.024 135 L CA -0.907 53.937 54.840 0.007 0.000 0.810 135 L CB 1.559 43.616 42.059 -0.004 0.000 1.240 135 L HN 0.736 nan 8.230 nan 0.000 0.427 136 D N 2.181 122.589 120.400 0.014 0.000 2.194 136 D HA 0.030 4.661 4.640 -0.015 0.000 0.204 136 D C 0.282 176.580 176.300 -0.005 0.000 0.964 136 D CA 1.328 55.337 54.000 0.015 0.000 0.846 136 D CB 0.598 41.414 40.800 0.027 0.000 0.962 136 D HN 0.376 nan 8.370 nan 0.000 0.490 137 M N 0.233 119.833 119.600 0.000 0.000 2.414 137 M HA 0.293 4.764 4.480 -0.015 0.000 0.287 137 M C -2.355 173.954 176.300 0.016 0.000 1.181 137 M CA -0.480 54.819 55.300 -0.002 0.000 0.933 137 M CB 2.718 35.315 32.600 -0.005 0.000 1.732 137 M HN -0.389 nan 8.290 nan 0.000 0.486 138 V N 3.904 123.837 119.914 0.031 0.000 2.531 138 V HA 0.525 4.636 4.120 -0.015 0.000 0.301 138 V C -1.396 174.737 176.094 0.066 0.000 1.034 138 V CA -0.562 61.751 62.300 0.022 0.000 0.865 138 V CB 1.753 33.567 31.823 -0.015 0.000 0.995 138 V HN 0.727 nan 8.190 nan 0.000 0.424 139 F N 6.315 126.203 119.950 -0.103 0.000 2.385 139 F HA 0.732 5.254 4.527 -0.008 0.000 0.360 139 F C -0.718 174.964 175.800 -0.196 0.000 1.122 139 F CA -1.040 56.891 58.000 -0.114 0.000 1.090 139 F CB 1.144 40.101 39.000 -0.071 0.000 1.150 139 F HN 0.298 nan 8.300 nan 0.000 0.472 140 L N 6.509 127.234 121.223 -0.830 0.000 2.257 140 L HA 0.350 4.681 4.340 -0.015 0.000 0.290 140 L C -0.035 176.210 176.870 -1.043 0.000 1.044 140 L CA 0.119 54.371 54.840 -0.981 0.000 0.810 140 L CB 1.100 42.354 42.059 -1.341 0.000 1.193 140 L HN 0.557 nan 8.230 nan 0.000 0.425 141 D N -0.193 119.868 120.400 -0.564 0.000 2.740 141 D HA 0.054 4.685 4.640 -0.015 0.000 0.305 141 D C 0.324 176.709 176.300 0.142 0.000 1.583 141 D CA -0.055 53.812 54.000 -0.221 0.000 0.790 141 D CB 0.305 40.911 40.800 -0.323 0.000 1.187 141 D HN 0.549 nan 8.370 nan 0.000 0.447 142 H N -1.960 117.134 119.070 0.040 0.000 3.188 142 H HA 0.353 4.900 4.556 -0.015 0.000 0.204 142 H C -0.188 175.301 175.328 0.269 0.000 1.565 142 H CA -0.739 55.407 56.048 0.163 0.000 1.695 142 H CB -1.009 28.833 29.762 0.134 0.000 1.392 142 H HN -0.128 nan 8.280 nan 0.000 0.965 143 W N 1.848 123.068 121.300 -0.132 0.000 2.347 143 W HA 0.078 4.729 4.660 -0.016 0.000 0.333 143 W C 1.323 177.650 176.519 -0.321 0.000 1.383 143 W CA 0.158 57.383 57.345 -0.199 0.000 1.283 143 W CB 0.508 29.878 29.460 -0.150 0.000 1.253 143 W HN 0.475 nan 8.180 nan 0.000 0.563 144 K N 2.037 122.238 120.400 -0.332 0.000 2.097 144 K HA -0.175 4.136 4.320 -0.015 0.000 0.206 144 K C 1.210 177.563 176.600 -0.411 0.000 1.049 144 K CA 1.779 57.699 56.287 -0.612 0.000 0.933 144 K CB -0.636 31.520 32.500 -0.574 0.000 0.717 144 K HN 0.633 nan 8.250 nan 0.000 0.442 145 D N -0.423 119.894 120.400 -0.137 0.000 2.336 145 D HA -0.051 4.580 4.640 -0.015 0.000 0.229 145 D C 1.215 177.524 176.300 0.014 0.000 1.061 145 D CA 0.221 54.201 54.000 -0.034 0.000 0.875 145 D CB 0.139 40.962 40.800 0.038 0.000 0.904 145 D HN -0.119 nan 8.370 nan 0.000 0.525 146 R N -0.496 119.991 120.500 -0.022 0.000 2.300 146 R HA 0.071 4.402 4.340 -0.015 0.000 0.199 146 R C 0.831 177.174 176.300 0.071 0.000 0.920 146 R CA 0.070 56.153 56.100 -0.028 0.000 1.046 146 R CB -0.498 29.690 30.300 -0.187 0.000 0.984 146 R HN 0.276 nan 8.270 nan 0.000 0.493 147 Y N 0.875 121.052 120.300 -0.205 0.000 2.114 147 Y HA -0.212 4.330 4.550 -0.014 0.000 0.284 147 Y C 2.198 178.089 175.900 -0.015 0.000 1.143 147 Y CA 0.792 58.751 58.100 -0.234 0.000 1.135 147 Y CB -0.732 37.372 38.460 -0.592 0.000 0.980 147 Y HN -0.045 nan 8.280 nan 0.000 0.499 148 L N 0.922 122.309 121.223 0.273 0.000 1.988 148 L HA -0.066 4.265 4.340 -0.015 0.000 0.207 148 L C -0.642 176.255 176.870 0.045 0.000 1.071 148 L CA 1.876 56.833 54.840 0.195 0.000 0.744 148 L CB -1.976 40.133 42.059 0.083 0.000 0.893 148 L HN -0.010 nan 8.230 nan 0.000 0.433 149 P HA -0.179 nan 4.420 nan 0.000 0.216 149 P C 0.865 178.186 177.300 0.035 0.000 1.157 149 P CA 1.826 64.934 63.100 0.013 0.000 0.880 149 P CB -0.135 31.579 31.700 0.024 0.000 0.791 150 D N -1.292 119.153 120.400 0.075 0.000 2.178 150 D HA -0.080 4.551 4.640 -0.015 0.000 0.202 150 D C 1.952 178.283 176.300 0.052 0.000 0.974 150 D CA 1.209 55.254 54.000 0.076 0.000 0.841 150 D CB -0.861 40.027 40.800 0.148 0.000 0.953 150 D HN 0.143 nan 8.370 nan 0.000 0.478 151 T N 1.041 115.641 114.554 0.077 0.000 2.674 151 T HA -0.084 4.257 4.350 -0.015 0.000 0.265 151 T C 2.203 176.951 174.700 0.081 0.000 1.039 151 T CA 0.685 62.847 62.100 0.104 0.000 1.150 151 T CB -0.303 68.677 68.868 0.186 0.000 0.864 151 T HN 0.136 nan 8.240 nan 0.000 0.427 152 L N 0.328 121.569 121.223 0.030 0.000 2.083 152 L HA -0.046 4.285 4.340 -0.015 0.000 0.209 152 L C 2.450 179.337 176.870 0.028 0.000 1.083 152 L CA 0.653 55.506 54.840 0.022 0.000 0.752 152 L CB -0.594 41.436 42.059 -0.048 0.000 0.899 152 L HN 0.195 nan 8.230 nan 0.000 0.433 153 L N -0.170 121.066 121.223 0.021 0.000 2.056 153 L HA -0.153 4.178 4.340 -0.015 0.000 0.207 153 L C 2.329 179.205 176.870 0.009 0.000 1.078 153 L CA 1.586 56.436 54.840 0.016 0.000 0.749 153 L CB -0.359 41.711 42.059 0.018 0.000 0.901 153 L HN 0.086 nan 8.230 nan 0.000 0.433 154 L N -0.656 120.571 121.223 0.006 0.000 2.042 154 L HA -0.253 4.078 4.340 -0.015 0.000 0.210 154 L C 2.581 179.427 176.870 -0.041 0.000 1.076 154 L CA 1.754 56.585 54.840 -0.016 0.000 0.749 154 L CB -0.555 41.494 42.059 -0.018 0.000 0.893 154 L HN 0.415 nan 8.230 nan 0.000 0.432 155 E N 0.306 120.483 120.200 -0.039 0.000 2.051 155 E HA -0.276 4.065 4.350 -0.015 0.000 0.192 155 E C 2.260 178.853 176.600 -0.011 0.000 0.991 155 E CA 1.226 57.583 56.400 -0.072 0.000 0.799 155 E CB 0.078 29.771 29.700 -0.011 0.000 0.748 155 E HN 0.262 nan 8.360 nan 0.000 0.449 156 K N 0.068 120.477 120.400 0.015 0.000 2.063 156 K HA -0.156 4.155 4.320 -0.015 0.000 0.208 156 K C 1.845 178.454 176.600 0.016 0.000 1.048 156 K CA 1.581 57.882 56.287 0.023 0.000 0.928 156 K CB -0.160 32.355 32.500 0.024 0.000 0.713 156 K HN 0.262 nan 8.250 nan 0.000 0.442 157 C N 0.559 119.864 119.300 0.007 0.000 2.511 157 C HA 0.151 4.602 4.460 -0.015 0.000 0.277 157 C C 1.226 176.220 174.990 0.007 0.000 1.451 157 C CA 0.417 59.441 59.018 0.009 0.000 1.735 157 C CB -1.294 26.451 27.740 0.009 0.000 1.704 157 C HN 0.795 nan 8.230 nan 0.000 0.571 158 G N 0.750 109.550 108.800 0.000 0.000 2.176 158 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.252 158 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.252 158 G C 0.433 175.329 174.900 -0.006 0.000 1.024 158 G CA 0.346 45.448 45.100 0.003 0.000 0.755 158 G HN 0.564 nan 8.290 nan 0.000 0.507 159 L N -0.926 120.281 121.223 -0.027 0.000 2.529 159 L HA 0.390 4.721 4.340 -0.015 0.000 0.223 159 L C 1.405 178.249 176.870 -0.044 0.000 1.113 159 L CA 0.217 55.043 54.840 -0.024 0.000 0.861 159 L CB 0.088 42.135 42.059 -0.021 0.000 1.012 159 L HN 0.243 nan 8.230 nan 0.000 0.461 160 L N 1.092 122.252 121.223 -0.106 0.000 2.309 160 L HA 0.459 4.790 4.340 -0.015 0.000 0.282 160 L C 0.070 176.934 176.870 -0.011 0.000 1.036 160 L CA -0.453 54.286 54.840 -0.168 0.000 0.806 160 L CB 1.224 42.932 42.059 -0.585 0.000 1.220 160 L HN 0.200 nan 8.230 nan 0.000 0.429 161 R N 1.602 122.173 120.500 0.118 0.000 2.919 161 R HA 0.488 4.819 4.340 -0.015 0.000 0.260 161 R C -0.738 175.729 176.300 0.279 0.000 1.067 161 R CA -1.127 55.089 56.100 0.194 0.000 1.003 161 R CB 1.564 31.921 30.300 0.094 0.000 1.192 161 R HN 0.375 nan 8.270 nan 0.000 0.488 162 K N -0.014 120.462 120.400 0.128 0.000 2.472 162 K HA 0.084 4.395 4.320 -0.015 0.000 0.280 162 K C 0.469 177.095 176.600 0.044 0.000 1.028 162 K CA 1.694 57.983 56.287 0.005 0.000 1.045 162 K CB 0.032 32.495 32.500 -0.062 0.000 0.902 162 K HN 0.871 nan 8.250 nan 0.000 0.478 163 G N 2.485 111.308 108.800 0.039 0.000 2.254 163 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.225 163 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.225 163 G C 0.086 175.003 174.900 0.028 0.000 1.003 163 G CA 0.073 45.197 45.100 0.040 0.000 0.622 163 G HN 0.666 nan 8.290 nan 0.000 0.507 164 T N 1.931 116.529 114.554 0.074 0.000 2.871 164 T HA 0.392 4.733 4.350 -0.015 0.000 0.296 164 T C 0.581 175.305 174.700 0.040 0.000 0.998 164 T CA 0.456 62.587 62.100 0.051 0.000 1.162 164 T CB 1.769 70.682 68.868 0.075 0.000 0.947 164 T HN 0.590 nan 8.240 nan 0.000 0.536 165 V N 6.077 125.955 119.914 -0.060 0.000 2.383 165 V HA 0.308 4.419 4.120 -0.015 0.000 0.275 165 V C 0.364 176.480 176.094 0.036 0.000 1.036 165 V CA -0.702 61.545 62.300 -0.087 0.000 0.889 165 V CB 0.801 32.396 31.823 -0.380 0.000 0.985 165 V HN 0.691 nan 8.190 nan 0.000 0.459 166 L N 5.839 127.146 121.223 0.139 0.000 2.275 166 L HA 0.529 4.860 4.340 -0.015 0.000 0.288 166 L C -0.577 176.391 176.870 0.162 0.000 1.046 166 L CA -0.536 54.398 54.840 0.157 0.000 0.805 166 L CB 1.463 43.666 42.059 0.241 0.000 1.193 166 L HN 0.446 nan 8.230 nan 0.000 0.426 167 L N 3.882 125.189 121.223 0.140 0.000 2.343 167 L HA 0.687 5.018 4.340 -0.015 0.000 0.278 167 L C -0.289 176.636 176.870 0.092 0.000 0.996 167 L CA -0.181 54.778 54.840 0.198 0.000 0.831 167 L CB 1.486 43.709 42.059 0.273 0.000 1.232 167 L HN 0.647 nan 8.230 nan 0.000 0.413 168 A N 3.594 126.465 122.820 0.085 0.000 2.287 168 A HA 0.567 4.878 4.320 -0.015 0.000 0.317 168 A C -0.720 176.904 177.584 0.067 0.000 1.220 168 A CA -0.623 51.354 52.037 -0.099 0.000 0.835 168 A CB 0.548 19.520 19.000 -0.047 0.000 1.180 168 A HN 0.688 nan 8.150 nan 0.000 0.500 169 D N 1.413 121.777 120.400 -0.061 0.000 2.344 169 D HA 0.245 4.876 4.640 -0.015 0.000 0.244 169 D C 0.369 176.761 176.300 0.153 0.000 1.134 169 D CA 0.717 54.777 54.000 0.100 0.000 0.930 169 D CB 0.210 41.057 40.800 0.079 0.000 1.175 169 D HN 0.632 nan 8.370 nan 0.000 0.437 170 N N 0.091 118.857 118.700 0.110 0.000 2.754 170 N HA -0.214 4.517 4.740 -0.015 0.000 0.248 170 N C 0.893 176.412 175.510 0.014 0.000 1.093 170 N CA 0.631 53.708 53.050 0.044 0.000 0.699 170 N CB -1.461 37.013 38.487 -0.021 0.000 1.016 170 N HN 0.256 nan 8.380 nan 0.000 0.552 171 V N -3.278 116.702 119.914 0.109 0.000 2.970 171 V HA -0.035 4.076 4.120 -0.015 0.000 0.260 171 V C 1.662 177.797 176.094 0.068 0.000 1.100 171 V CA 1.167 63.538 62.300 0.119 0.000 1.122 171 V CB -0.225 31.756 31.823 0.263 0.000 0.721 171 V HN 0.361 nan 8.190 nan 0.000 0.483 172 I N -0.001 120.612 120.570 0.071 0.000 2.947 172 I HA 0.273 4.434 4.170 -0.015 0.000 0.263 172 I C 0.716 176.828 176.117 -0.009 0.000 1.130 172 I CA 0.889 62.206 61.300 0.029 0.000 1.448 172 I CB 0.284 38.316 38.000 0.054 0.000 1.222 172 I HN 0.209 nan 8.210 nan 0.000 0.453 173 V N 2.852 122.765 119.914 -0.003 0.000 2.525 173 V HA 0.277 4.389 4.120 -0.015 0.000 0.299 173 V C -2.013 174.061 176.094 -0.034 0.000 1.034 173 V CA -0.839 61.445 62.300 -0.027 0.000 0.863 173 V CB 2.142 33.960 31.823 -0.008 0.000 0.999 173 V HN -0.021 nan 8.190 nan 0.000 0.423 174 P HA 0.152 nan 4.420 nan 0.000 0.242 174 P C 0.671 177.893 177.300 -0.130 0.000 1.197 174 P CA 1.120 64.148 63.100 -0.120 0.000 0.765 174 P CB 0.030 31.627 31.700 -0.172 0.000 0.936 175 G N -0.429 108.293 108.800 -0.130 0.000 2.784 175 G HA2 0.059 4.010 3.960 -0.015 0.000 0.686 175 G HA3 0.059 4.010 3.960 -0.015 0.000 0.686 175 G C -0.323 174.470 174.900 -0.177 0.000 1.156 175 G CA -0.378 44.655 45.100 -0.112 0.000 0.757 175 G HN 0.186 nan 8.290 nan 0.000 0.642 176 T N -0.075 114.402 114.554 -0.127 0.000 3.418 176 T HA 0.660 5.001 4.350 -0.015 0.000 0.315 176 T C -1.053 173.660 174.700 0.023 0.000 1.447 176 T CA -0.462 61.554 62.100 -0.139 0.000 1.641 176 T CB 2.111 70.816 68.868 -0.272 0.000 0.904 176 T HN 0.443 nan 8.240 nan 0.000 0.640 177 P HA -0.090 nan 4.420 nan 0.000 0.221 177 P C 1.115 178.441 177.300 0.042 0.000 1.150 177 P CA 1.185 64.293 63.100 0.014 0.000 0.800 177 P CB 0.267 31.960 31.700 -0.012 0.000 0.787 178 D N -0.469 119.964 120.400 0.055 0.000 2.162 178 D HA -0.180 4.451 4.640 -0.015 0.000 0.203 178 D C 1.974 178.351 176.300 0.128 0.000 0.967 178 D CA 0.574 54.617 54.000 0.073 0.000 0.840 178 D CB -1.393 39.437 40.800 0.050 0.000 0.972 178 D HN 0.122 nan 8.370 nan 0.000 0.482 179 F N 1.364 121.326 119.950 0.020 0.000 2.102 179 F HA -0.021 4.497 4.527 -0.016 0.000 0.298 179 F C 2.225 178.070 175.800 0.076 0.000 1.105 179 F CA 1.128 59.164 58.000 0.060 0.000 1.239 179 F CB -0.284 38.779 39.000 0.105 0.000 0.991 179 F HN -0.122 nan 8.300 nan 0.000 0.474 180 L N -0.142 121.108 121.223 0.045 0.000 2.017 180 L HA -0.205 4.126 4.340 -0.015 0.000 0.208 180 L C 2.791 179.603 176.870 -0.097 0.000 1.073 180 L CA 1.321 56.123 54.840 -0.063 0.000 0.745 180 L CB -1.167 40.914 42.059 0.037 0.000 0.894 180 L HN 0.284 nan 8.230 nan 0.000 0.432 181 A N -1.018 121.786 122.820 -0.028 0.000 1.933 181 A HA -0.284 4.027 4.320 -0.015 0.000 0.218 181 A C 2.121 179.691 177.584 -0.022 0.000 1.175 181 A CA 1.498 53.523 52.037 -0.019 0.000 0.628 181 A CB -0.779 18.230 19.000 0.015 0.000 0.814 181 A HN 0.472 nan 8.150 nan 0.000 0.444 182 Y N 1.010 121.227 120.300 -0.139 0.000 2.109 182 Y HA -0.187 4.354 4.550 -0.016 0.000 0.285 182 Y C 2.574 178.363 175.900 -0.186 0.000 1.131 182 Y CA 2.489 60.507 58.100 -0.137 0.000 1.121 182 Y CB -0.421 37.959 38.460 -0.133 0.000 0.987 182 Y HN 0.187 nan 8.280 nan 0.000 0.495 183 V N -0.589 119.121 119.914 -0.340 0.000 2.343 183 V HA -0.235 3.876 4.120 -0.015 0.000 0.247 183 V C 2.225 178.192 176.094 -0.211 0.000 1.051 183 V CA 2.085 64.118 62.300 -0.445 0.000 1.036 183 V CB -0.900 30.451 31.823 -0.787 0.000 0.654 183 V HN 0.332 nan 8.190 nan 0.000 0.451 184 R N 1.281 121.671 120.500 -0.184 0.000 2.073 184 R HA 0.009 4.340 4.340 -0.015 0.000 0.234 184 R C 2.548 178.792 176.300 -0.094 0.000 1.134 184 R CA 1.615 57.655 56.100 -0.100 0.000 0.952 184 R CB -0.986 29.265 30.300 -0.082 0.000 0.850 184 R HN 0.622 nan 8.270 nan 0.000 0.433 185 G N 0.138 108.864 108.800 -0.124 0.000 2.534 185 G HA2 -0.147 3.804 3.960 -0.015 0.000 0.217 185 G HA3 -0.147 3.804 3.960 -0.015 0.000 0.217 185 G C 0.464 175.278 174.900 -0.143 0.000 1.128 185 G CA 0.023 45.055 45.100 -0.113 0.000 0.784 185 G HN 0.236 nan 8.290 nan 0.000 0.542 186 S N 0.111 115.683 115.700 -0.213 0.000 2.537 186 S HA 0.340 4.801 4.470 -0.015 0.000 0.275 186 S C 1.622 176.176 174.600 -0.076 0.000 1.272 186 S CA 0.272 58.351 58.200 -0.203 0.000 1.050 186 S CB 1.299 64.273 63.200 -0.377 0.000 0.961 186 S HN 0.326 nan 8.310 nan 0.000 0.496 187 S N 3.372 119.025 115.700 -0.078 0.000 2.607 187 S HA 0.048 4.509 4.470 -0.015 0.000 0.224 187 S C 1.228 175.754 174.600 -0.123 0.000 0.969 187 S CA 0.291 58.445 58.200 -0.076 0.000 0.927 187 S CB -0.132 63.025 63.200 -0.072 0.000 0.772 187 S HN 0.538 nan 8.310 nan 0.000 0.533 188 S N 0.557 116.178 115.700 -0.132 0.000 2.593 188 S HA 0.403 4.864 4.470 -0.015 0.000 0.217 188 S C -0.598 173.660 174.600 -0.569 0.000 0.966 188 S CA -0.136 57.856 58.200 -0.345 0.000 0.914 188 S CB -0.183 62.887 63.200 -0.216 0.000 0.776 188 S HN 0.599 nan 8.310 nan 0.000 0.523 189 F N 1.354 121.271 119.950 -0.055 0.000 2.585 189 F HA 0.343 4.860 4.527 -0.017 0.000 0.319 189 F C -0.141 175.642 175.800 -0.029 0.000 1.165 189 F CA -1.064 56.935 58.000 -0.002 0.000 0.949 189 F CB 1.298 40.304 39.000 0.011 0.000 1.218 189 F HN -0.111 nan 8.300 nan 0.000 0.453 190 E N 3.360 123.643 120.200 0.138 0.000 2.194 190 E HA 0.446 4.787 4.350 -0.015 0.000 0.284 190 E C -1.330 175.348 176.600 0.131 0.000 1.035 190 E CA -0.256 56.200 56.400 0.094 0.000 0.836 190 E CB 0.883 30.619 29.700 0.060 0.000 1.070 190 E HN 0.675 nan 8.360 nan 0.000 0.401 191 C N 3.676 123.032 119.300 0.093 0.000 2.351 191 C HA 0.527 4.978 4.460 -0.015 0.000 0.326 191 C C -0.291 174.740 174.990 0.067 0.000 1.272 191 C CA -0.498 58.575 59.018 0.092 0.000 1.650 191 C CB 1.192 28.962 27.740 0.051 0.000 2.257 191 C HN 0.675 nan 8.230 nan 0.000 0.505 192 T N 1.444 116.049 114.554 0.084 0.000 2.812 192 T HA 0.319 4.660 4.350 -0.015 0.000 0.282 192 T C -0.906 173.756 174.700 -0.062 0.000 0.990 192 T CA -0.239 61.838 62.100 -0.039 0.000 0.960 192 T CB 0.827 69.631 68.868 -0.108 0.000 0.948 192 T HN 0.723 nan 8.240 nan 0.000 0.438 193 H N 1.835 120.773 119.070 -0.221 0.000 2.489 193 H HA 0.450 4.999 4.556 -0.013 0.000 0.322 193 H C -1.413 173.710 175.328 -0.341 0.000 1.091 193 H CA -0.542 55.416 56.048 -0.151 0.000 1.291 193 H CB 0.336 30.059 29.762 -0.066 0.000 1.436 193 H HN 0.576 nan 8.280 nan 0.000 0.480 194 Y N 2.997 123.002 120.300 -0.492 0.000 2.402 194 Y HA 0.206 4.750 4.550 -0.011 0.000 0.332 194 Y C 0.408 176.023 175.900 -0.476 0.000 0.960 194 Y CA -0.632 57.274 58.100 -0.323 0.000 1.228 194 Y CB 1.328 39.703 38.460 -0.141 0.000 1.120 194 Y HN 0.543 nan 8.280 nan 0.000 0.491 195 S N 2.557 118.145 115.700 -0.186 0.000 2.531 195 S HA 0.543 5.004 4.470 -0.015 0.000 0.279 195 S C 0.118 174.652 174.600 -0.110 0.000 1.305 195 S CA 0.164 58.297 58.200 -0.110 0.000 1.058 195 S CB 0.645 63.842 63.200 -0.006 0.000 0.899 195 S HN 0.764 nan 8.310 nan 0.000 0.493 196 S N 2.972 118.561 115.700 -0.184 0.000 3.211 196 S HA 0.660 5.121 4.470 -0.015 0.000 0.320 196 S C -2.218 172.118 174.600 -0.441 0.000 1.225 196 S CA -0.541 57.537 58.200 -0.203 0.000 1.044 196 S CB 0.033 63.224 63.200 -0.014 0.000 1.410 196 S HN 0.684 nan 8.310 nan 0.000 0.640 197 Y N 0.777 121.098 120.300 0.035 0.000 2.477 197 Y HA 0.599 5.139 4.550 -0.017 0.000 0.347 197 Y C -0.358 175.558 175.900 0.026 0.000 0.981 197 Y CA -0.859 57.261 58.100 0.033 0.000 1.033 197 Y CB 1.297 39.773 38.460 0.028 0.000 1.245 197 Y HN 0.597 nan 8.280 nan 0.000 0.455 198 L N 4.889 126.228 121.223 0.193 0.000 2.578 198 L HA -0.005 4.326 4.340 -0.015 0.000 0.279 198 L C 0.551 177.508 176.870 0.145 0.000 1.227 198 L CA -0.236 54.698 54.840 0.157 0.000 0.900 198 L CB 0.147 42.301 42.059 0.157 0.000 1.144 198 L HN 0.653 nan 8.230 nan 0.000 0.496 199 E N 5.100 125.321 120.200 0.035 0.000 2.608 199 E HA -0.219 4.122 4.350 -0.015 0.000 0.259 199 E C -0.318 176.220 176.600 -0.104 0.000 0.951 199 E CA 0.156 56.370 56.400 -0.310 0.000 0.945 199 E CB -0.339 28.968 29.700 -0.655 0.000 0.916 199 E HN 0.667 nan 8.360 nan 0.000 0.477 200 Y N -0.885 119.484 120.300 0.116 0.000 4.604 200 Y HA -0.280 4.261 4.550 -0.015 0.000 0.230 200 Y C 0.330 176.339 175.900 0.181 0.000 1.066 200 Y CA 1.168 59.343 58.100 0.126 0.000 1.990 200 Y CB -2.388 36.134 38.460 0.103 0.000 1.619 200 Y HN 0.589 nan 8.280 nan 0.000 0.649 201 M N -1.268 118.467 119.600 0.226 0.000 2.779 201 M HA 0.406 4.877 4.480 -0.015 0.000 0.277 201 M C 0.645 176.981 176.300 0.060 0.000 1.284 201 M CA -0.968 54.419 55.300 0.144 0.000 0.801 201 M CB 1.727 34.414 32.600 0.144 0.000 1.712 201 M HN -0.214 nan 8.290 nan 0.000 0.453 202 K N 0.420 120.838 120.400 0.031 0.000 2.373 202 K HA 0.272 4.583 4.320 -0.015 0.000 0.202 202 K C -0.524 176.200 176.600 0.207 0.000 1.025 202 K CA 0.155 56.431 56.287 -0.018 0.000 1.115 202 K CB 0.377 32.836 32.500 -0.068 0.000 0.858 202 K HN 0.396 nan 8.250 nan 0.000 0.525 203 V N 2.468 122.497 119.914 0.190 0.000 2.572 203 V HA 0.009 4.120 4.120 -0.015 0.000 0.291 203 V C 0.818 177.055 176.094 0.238 0.000 1.039 203 V CA -0.503 61.899 62.300 0.171 0.000 1.055 203 V CB 1.192 33.058 31.823 0.072 0.000 0.969 203 V HN -0.113 nan 8.190 nan 0.000 0.482 204 V N 4.893 124.881 119.914 0.124 0.000 2.529 204 V HA 0.151 4.262 4.120 -0.015 0.000 0.292 204 V C 0.245 176.328 176.094 -0.019 0.000 1.028 204 V CA 0.502 62.769 62.300 -0.056 0.000 1.074 204 V CB 0.829 32.601 31.823 -0.086 0.000 0.958 204 V HN 1.069 nan 8.190 nan 0.000 0.481 205 D N 2.533 122.909 120.400 -0.039 0.000 2.801 205 D HA 0.855 5.486 4.640 -0.015 0.000 0.277 205 D C -0.112 176.208 176.300 0.034 0.000 1.125 205 D CA 0.267 54.283 54.000 0.027 0.000 1.102 205 D CB 2.287 43.122 40.800 0.057 0.000 1.400 205 D HN 0.769 nan 8.370 nan 0.000 0.601 206 G N -0.685 108.165 108.800 0.083 0.000 2.547 206 G HA2 0.507 4.458 3.960 -0.015 0.000 0.291 206 G HA3 0.507 4.458 3.960 -0.015 0.000 0.291 206 G C -1.991 172.954 174.900 0.075 0.000 1.471 206 G CA -0.667 44.449 45.100 0.026 0.000 0.798 206 G HN 0.352 nan 8.290 nan 0.000 0.504 207 L N 0.162 121.392 121.223 0.013 0.000 2.331 207 L HA 0.742 5.073 4.340 -0.015 0.000 0.275 207 L C -0.001 176.992 176.870 0.205 0.000 1.022 207 L CA -0.814 54.115 54.840 0.147 0.000 0.812 207 L CB 2.029 44.183 42.059 0.159 0.000 1.257 207 L HN 0.613 nan 8.230 nan 0.000 0.435 208 E N 2.028 122.414 120.200 0.311 0.000 2.171 208 E HA 0.353 4.694 4.350 -0.015 0.000 0.271 208 E C -1.091 175.718 176.600 0.348 0.000 0.916 208 E CA -0.626 55.991 56.400 0.362 0.000 0.774 208 E CB 1.254 31.198 29.700 0.407 0.000 1.128 208 E HN 0.369 nan 8.360 nan 0.000 0.403 209 K N 2.744 123.361 120.400 0.363 0.000 2.240 209 K HA 0.693 5.005 4.320 -0.015 0.000 0.271 209 K C -1.520 175.230 176.600 0.251 0.000 1.018 209 K CA -0.656 55.822 56.287 0.319 0.000 0.874 209 K CB 1.075 33.827 32.500 0.419 0.000 1.098 209 K HN 0.484 nan 8.250 nan 0.000 0.458 210 A N 6.393 129.360 122.820 0.245 0.000 2.340 210 A HA 0.451 4.762 4.320 -0.015 0.000 0.297 210 A C -0.699 177.111 177.584 0.377 0.000 1.195 210 A CA -0.808 51.396 52.037 0.278 0.000 0.769 210 A CB 0.346 19.437 19.000 0.152 0.000 1.163 210 A HN 0.772 nan 8.150 nan 0.000 0.472 211 I N 2.765 123.518 120.570 0.306 0.000 2.315 211 I HA 0.146 4.307 4.170 -0.015 0.000 0.291 211 I C -0.377 175.840 176.117 0.166 0.000 1.006 211 I CA -0.670 60.753 61.300 0.204 0.000 1.265 211 I CB 0.882 38.939 38.000 0.094 0.000 1.387 211 I HN 0.697 nan 8.210 nan 0.000 0.475 212 Y N 6.367 126.629 120.300 -0.064 0.000 2.632 212 Y HA -0.025 4.515 4.550 -0.016 0.000 0.329 212 Y C 1.187 176.935 175.900 -0.252 0.000 1.174 212 Y CA 0.229 58.087 58.100 -0.403 0.000 1.469 212 Y CB 0.608 38.889 38.460 -0.298 0.000 1.242 212 Y HN 0.523 nan 8.280 nan 0.000 0.540 213 Q N 4.342 123.671 119.800 -0.786 0.000 2.319 213 Q HA 0.273 4.604 4.340 -0.015 0.000 0.202 213 Q C 0.887 176.493 176.000 -0.657 0.000 0.896 213 Q CA 0.654 56.135 55.803 -0.536 0.000 0.942 213 Q CB 0.188 28.700 28.738 -0.378 0.000 1.083 213 Q HN 1.006 nan 8.270 nan 0.000 0.510 214 G N 1.537 109.547 108.800 -1.317 0.000 2.661 214 G HA2 -0.157 3.794 3.960 -0.015 0.000 0.685 214 G HA3 -0.157 3.794 3.960 -0.015 0.000 0.685 214 G C -2.724 171.776 174.900 -0.666 0.000 1.298 214 G CA -0.988 43.599 45.100 -0.855 0.000 0.855 214 G HN 0.037 nan 8.290 nan 0.000 0.560 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 215 P CB 0.000 31.714 31.700 0.023 0.000 0.726