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 3k2g_1_D DATA FIRST_RESID -2 DATA SEQUENCE SLXXSELSPC HVRSGRIXTV DGPIPSSALG HTLXHEHLQN DCRCWWNPPQ DATA SEQUENCE EPERQYLAEA PISIEILSEL RQDPFVNKHN IALDDLDLAI AEVKQFAAVG DATA SEQUENCE GRSIVDPTCR GIGRDPVKLR RISAETGVQV VXGAGYYLAS SXPETAARLS DATA SEQUENCE ADDIADEIVA EALEGTDGTD ARIGLIGEIG VSSDFTAEEE KSLRGAARAQ DATA SEQUENCE VRTGLPLXVH LPGWFRLAHR VLDLVEEEGA DLRHTVLCHX NPSHXDPVYQ DATA SEQUENCE ATLAQRGAFL EFDXIGXDFF YADQGVQCPS DDEVARAILG LADHGYLDRI DATA SEQUENCE LLSHDVFVKX XLTRYGGNGY AFVTKHFLPR LRRHGLDDAA LETLXVTNPR DATA SEQUENCE RVFDASIEG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.573 174.600 -0.045 0.000 1.055 -2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 -2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 E N 1.503 121.691 120.200 -0.021 0.000 2.474 3 E HA 0.348 4.699 4.350 0.001 0.000 0.195 3 E C -0.217 176.373 176.600 -0.017 0.000 1.039 3 E CA -0.168 56.225 56.400 -0.012 0.000 0.881 3 E CB 0.262 29.958 29.700 -0.008 0.000 0.970 3 E HN 0.556 nan 8.360 nan 0.000 0.486 4 L N 1.804 123.000 121.223 -0.045 0.000 2.416 4 L HA 0.052 4.392 4.340 0.001 0.000 0.272 4 L C 0.820 177.709 176.870 0.031 0.000 1.161 4 L CA -0.234 54.570 54.840 -0.059 0.000 0.845 4 L CB 0.806 42.722 42.059 -0.239 0.000 1.119 4 L HN 0.012 nan 8.230 nan 0.000 0.464 5 S N 3.701 119.450 115.700 0.082 0.000 2.572 5 S HA 0.139 4.609 4.470 0.001 0.000 0.279 5 S C -1.551 173.145 174.600 0.161 0.000 1.341 5 S CA -0.981 57.279 58.200 0.100 0.000 1.043 5 S CB 0.969 64.227 63.200 0.096 0.000 0.887 5 S HN 0.408 nan 8.310 nan 0.000 0.516 6 P HA 0.077 nan 4.420 nan 0.000 0.225 6 P C 0.093 177.422 177.300 0.047 0.000 1.148 6 P CA 0.744 63.896 63.100 0.087 0.000 0.779 6 P CB -0.005 31.718 31.700 0.039 0.000 0.780 7 C N -0.698 118.625 119.300 0.039 0.000 2.469 7 C HA 0.176 4.636 4.460 0.001 0.000 0.298 7 C C 1.094 176.075 174.990 -0.014 0.000 1.436 7 C CA -0.849 58.152 59.018 -0.029 0.000 1.783 7 C CB -2.395 25.334 27.740 -0.017 0.000 2.726 7 C HN 0.382 nan 8.230 nan 0.000 0.541 8 H N -0.298 118.780 119.070 0.012 0.000 2.801 8 H HA 0.145 4.701 4.556 0.000 0.000 0.377 8 H C 1.373 176.690 175.328 -0.018 0.000 1.304 8 H CA 0.496 56.544 56.048 -0.001 0.000 1.451 8 H CB 0.550 30.305 29.762 -0.012 0.000 1.474 8 H HN 0.225 nan 8.280 nan 0.000 0.620 9 V N -0.663 119.249 119.914 -0.003 0.000 3.026 9 V HA -0.093 4.028 4.120 0.001 0.000 0.265 9 V C 1.454 177.462 176.094 -0.143 0.000 1.121 9 V CA 1.518 63.717 62.300 -0.168 0.000 1.142 9 V CB -0.859 30.649 31.823 -0.525 0.000 0.730 9 V HN 0.650 nan 8.190 nan 0.000 0.503 10 R N 0.392 120.847 120.500 -0.075 0.000 2.577 10 R HA 0.260 4.600 4.340 0.001 0.000 0.344 10 R C 1.895 178.045 176.300 -0.250 0.000 1.037 10 R CA 0.637 56.717 56.100 -0.034 0.000 1.102 10 R CB 0.489 30.902 30.300 0.189 0.000 1.313 10 R HN 0.740 nan 8.270 nan 0.000 0.561 11 S N -1.219 114.101 115.700 -0.632 0.000 2.470 11 S HA 0.104 4.574 4.470 0.001 0.000 0.222 11 S C 1.535 176.009 174.600 -0.211 0.000 1.024 11 S CA 0.624 58.508 58.200 -0.527 0.000 0.931 11 S CB 0.593 63.386 63.200 -0.678 0.000 0.791 11 S HN 0.376 nan 8.310 nan 0.000 0.513 12 G N 1.273 109.980 108.800 -0.155 0.000 2.159 12 G HA2 -0.238 3.722 3.960 0.001 0.000 0.256 12 G HA3 -0.238 3.722 3.960 0.001 0.000 0.256 12 G C 0.075 174.933 174.900 -0.069 0.000 0.977 12 G CA 0.186 45.242 45.100 -0.072 0.000 0.652 12 G HN 0.678 nan 8.290 nan 0.000 0.531 13 R N -0.932 119.509 120.500 -0.098 0.000 2.892 13 R HA 0.890 5.231 4.340 0.001 0.000 0.265 13 R C 0.067 176.313 176.300 -0.090 0.000 1.025 13 R CA -0.858 55.191 56.100 -0.085 0.000 0.982 13 R CB 1.573 31.825 30.300 -0.080 0.000 1.185 13 R HN 0.219 nan 8.270 nan 0.000 0.484 17 V N -1.337 118.554 119.914 -0.038 0.000 2.867 17 V HA 0.137 4.257 4.120 0.001 0.000 0.260 17 V C 0.942 177.022 176.094 -0.023 0.000 1.099 17 V CA 1.756 64.041 62.300 -0.025 0.000 1.122 17 V CB -0.797 31.013 31.823 -0.021 0.000 0.708 17 V HN 0.829 nan 8.190 nan 0.000 0.490 18 D N 0.931 121.314 120.400 -0.028 0.000 2.424 18 D HA 0.463 5.103 4.640 0.001 0.000 0.220 18 D C 1.039 177.323 176.300 -0.026 0.000 1.150 18 D CA 1.142 55.128 54.000 -0.024 0.000 0.831 18 D CB 0.895 41.680 40.800 -0.024 0.000 0.981 18 D HN 0.756 nan 8.370 nan 0.000 0.500 19 G N 1.539 110.322 108.800 -0.029 0.000 2.462 19 G HA2 -0.127 3.833 3.960 0.001 0.000 0.685 19 G HA3 -0.127 3.833 3.960 0.001 0.000 0.685 19 G C -3.050 171.825 174.900 -0.041 0.000 1.295 19 G CA -1.218 43.864 45.100 -0.029 0.000 0.941 19 G HN -0.128 nan 8.290 nan 0.000 0.554 20 P HA 0.604 nan 4.420 nan 0.000 0.275 20 P C 0.065 177.331 177.300 -0.055 0.000 1.228 20 P CA -0.230 62.840 63.100 -0.050 0.000 0.786 20 P CB 0.791 32.469 31.700 -0.036 0.000 0.927 21 I N -1.480 119.047 120.570 -0.073 0.000 2.994 21 I HA 0.678 4.848 4.170 0.001 0.000 0.306 21 I C -2.895 173.179 176.117 -0.072 0.000 1.195 21 I CA -3.326 57.932 61.300 -0.069 0.000 1.001 21 I CB 2.771 40.723 38.000 -0.080 0.000 1.244 21 I HN 0.088 nan 8.210 nan 0.000 0.437 22 P HA 0.063 nan 4.420 nan 0.000 0.271 22 P C 0.692 177.958 177.300 -0.056 0.000 1.218 22 P CA -0.102 62.968 63.100 -0.048 0.000 0.780 22 P CB 1.349 33.030 31.700 -0.033 0.000 0.901 23 S N 1.333 117.006 115.700 -0.047 0.000 2.419 23 S HA -0.175 4.295 4.470 0.001 0.000 0.235 23 S C 1.817 176.405 174.600 -0.020 0.000 1.019 23 S CA 1.622 59.800 58.200 -0.037 0.000 0.982 23 S CB -1.491 61.712 63.200 0.005 0.000 0.789 23 S HN 0.596 nan 8.310 nan 0.000 0.490 24 S N 1.685 117.377 115.700 -0.012 0.000 2.474 24 S HA 0.258 4.728 4.470 0.001 0.000 0.235 24 S C 1.796 176.390 174.600 -0.009 0.000 0.997 24 S CA 0.506 58.705 58.200 -0.002 0.000 0.949 24 S CB -0.595 62.605 63.200 -0.001 0.000 0.766 24 S HN 0.811 nan 8.310 nan 0.000 0.517 25 A N 0.847 123.652 122.820 -0.026 0.000 2.178 25 A HA 0.403 4.723 4.320 0.001 0.000 0.211 25 A C 1.903 179.467 177.584 -0.033 0.000 1.157 25 A CA 0.292 52.312 52.037 -0.029 0.000 0.780 25 A CB -0.513 18.464 19.000 -0.039 0.000 0.828 25 A HN 0.459 nan 8.150 nan 0.000 0.476 26 L N -0.280 120.917 121.223 -0.043 0.000 2.042 26 L HA 0.111 4.451 4.340 0.001 0.000 0.210 26 L C 1.626 178.501 176.870 0.009 0.000 1.076 26 L CA 1.775 56.587 54.840 -0.047 0.000 0.749 26 L CB -0.989 41.029 42.059 -0.070 0.000 0.893 26 L HN 0.682 nan 8.230 nan 0.000 0.432 27 G N -1.664 107.151 108.800 0.026 0.000 2.578 27 G HA2 -0.399 3.562 3.960 0.001 0.000 0.275 27 G HA3 -0.399 3.562 3.960 0.001 0.000 0.275 27 G C -0.082 174.881 174.900 0.104 0.000 1.271 27 G CA 0.343 45.479 45.100 0.059 0.000 0.941 27 G HN 0.701 nan 8.290 nan 0.000 0.564 28 H N 1.701 120.788 119.070 0.029 0.000 3.145 28 H HA 0.376 4.933 4.556 0.001 0.000 0.288 28 H C 0.077 175.514 175.328 0.181 0.000 0.969 28 H CA 1.489 57.581 56.048 0.073 0.000 1.444 28 H CB -0.371 29.388 29.762 -0.005 0.000 1.500 28 H HN 0.534 nan 8.280 nan 0.000 0.552 29 T N 6.120 120.750 114.554 0.126 0.000 2.907 29 T HA 0.454 4.804 4.350 0.001 0.000 0.292 29 T C 0.247 175.054 174.700 0.177 0.000 1.043 29 T CA -0.722 61.520 62.100 0.237 0.000 1.003 29 T CB 1.941 70.885 68.868 0.127 0.000 1.084 29 T HN 0.424 nan 8.240 nan 0.000 0.483 33 E N 3.103 123.296 120.200 -0.010 0.000 2.366 33 E HA 0.245 4.595 4.350 0.001 0.000 0.278 33 E C -0.992 175.505 176.600 -0.172 0.000 0.923 33 E CA -0.870 55.570 56.400 0.066 0.000 0.761 33 E CB 1.910 31.711 29.700 0.168 0.000 1.231 33 E HN 0.517 nan 8.360 nan 0.000 0.443 34 H N 2.326 121.553 119.070 0.262 0.000 2.476 34 H HA 0.334 4.890 4.556 0.001 0.000 0.328 34 H C 0.919 176.379 175.328 0.220 0.000 1.073 34 H CA -0.244 55.913 56.048 0.183 0.000 1.229 34 H CB 1.634 31.519 29.762 0.205 0.000 1.432 34 H HN 0.334 nan 8.280 nan 0.000 0.477 35 L N 0.817 122.159 121.223 0.197 0.000 2.357 35 L HA 0.099 4.439 4.340 0.001 0.000 0.211 35 L C 0.361 177.325 176.870 0.157 0.000 1.075 35 L CA 0.681 55.605 54.840 0.140 0.000 0.830 35 L CB 0.273 42.332 42.059 0.000 0.000 0.996 35 L HN 0.388 nan 8.230 nan 0.000 0.467 36 Q N 0.836 120.723 119.800 0.144 0.000 2.340 36 Q HA 0.412 4.753 4.340 0.001 0.000 0.276 36 Q C -1.498 174.573 176.000 0.117 0.000 1.048 36 Q CA -0.395 55.476 55.803 0.114 0.000 0.832 36 Q CB 2.726 31.509 28.738 0.075 0.000 1.373 36 Q HN 0.247 nan 8.270 nan 0.000 0.409 37 N N -0.254 118.500 118.700 0.090 0.000 3.373 37 N HA 0.358 5.098 4.740 0.001 0.000 0.275 37 N C -1.870 173.676 175.510 0.061 0.000 1.489 37 N CA -0.542 52.547 53.050 0.064 0.000 0.872 37 N CB 0.965 39.468 38.487 0.027 0.000 1.555 37 N HN 0.317 nan 8.380 nan 0.000 0.500 38 D N -0.536 119.905 120.400 0.068 0.000 2.602 38 D HA 0.396 5.036 4.640 0.001 0.000 0.245 38 D C -0.901 175.495 176.300 0.160 0.000 1.325 38 D CA -0.321 53.734 54.000 0.092 0.000 0.952 38 D CB 0.859 41.702 40.800 0.072 0.000 1.317 38 D HN 0.615 nan 8.370 nan 0.000 0.577 39 C N 4.161 123.592 119.300 0.218 0.000 2.647 39 C HA 0.272 4.732 4.460 0.001 0.000 0.296 39 C C 2.079 177.293 174.990 0.372 0.000 1.403 39 C CA -0.380 58.875 59.018 0.396 0.000 1.781 39 C CB -1.059 26.960 27.740 0.465 0.000 2.464 39 C HN 0.569 nan 8.230 nan 0.000 0.559 40 R N 0.081 120.706 120.500 0.208 0.000 2.105 40 R HA -0.160 4.180 4.340 0.001 0.000 0.239 40 R C 1.795 178.163 176.300 0.115 0.000 1.135 40 R CA 1.635 57.820 56.100 0.143 0.000 0.967 40 R CB -0.408 29.925 30.300 0.056 0.000 0.861 40 R HN 0.531 nan 8.270 nan 0.000 0.442 41 C N -1.028 118.269 119.300 -0.004 0.000 2.443 41 C HA -0.081 4.379 4.460 0.001 0.000 0.290 41 C C 0.942 175.603 174.990 -0.548 0.000 1.476 41 C CA 0.155 59.000 59.018 -0.288 0.000 1.772 41 C CB -1.271 26.199 27.740 -0.450 0.000 1.714 41 C HN 0.589 nan 8.230 nan 0.000 0.562 42 W N -2.191 119.070 121.300 -0.064 0.000 2.991 42 W HA 0.298 4.958 4.660 0.001 0.000 0.391 42 W C 0.715 177.112 176.519 -0.204 0.000 1.054 42 W CA -1.116 56.050 57.345 -0.299 0.000 1.856 42 W CB -0.452 28.600 29.460 -0.679 0.000 1.132 42 W HN 0.229 nan 8.180 nan 0.000 0.601 43 W N 3.187 124.487 121.300 -0.001 0.000 2.264 43 W HA 0.051 4.711 4.660 0.000 0.000 0.331 43 W C 0.041 176.582 176.519 0.037 0.000 1.364 43 W CA -0.406 56.979 57.345 0.068 0.000 1.253 43 W CB 0.312 29.797 29.460 0.041 0.000 1.215 43 W HN -0.191 nan 8.180 nan 0.000 0.561 44 N N 7.568 126.059 118.700 -0.348 0.000 2.699 44 N HA 0.375 5.116 4.740 0.001 0.000 0.232 44 N C -2.691 172.325 175.510 -0.823 0.000 1.027 44 N CA -2.201 50.581 53.050 -0.446 0.000 0.920 44 N CB 0.600 39.046 38.487 -0.068 0.000 1.148 44 N HN 0.010 nan 8.380 nan 0.000 0.509 45 P HA 0.022 nan 4.420 nan 0.000 0.261 45 P C -2.551 174.492 177.300 -0.428 0.000 1.173 45 P CA -0.563 61.860 63.100 -1.128 0.000 0.760 45 P CB 0.005 31.120 31.700 -0.976 0.000 0.783 46 P HA 0.033 nan 4.420 nan 0.000 0.276 46 P C 0.539 177.796 177.300 -0.072 0.000 1.264 46 P CA 0.061 63.107 63.100 -0.091 0.000 0.769 46 P CB 0.962 32.649 31.700 -0.022 0.000 0.840 47 Q N 2.094 121.852 119.800 -0.070 0.000 1.993 47 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 47 Q C 0.043 176.032 176.000 -0.017 0.000 0.984 47 Q CA 1.619 57.394 55.803 -0.048 0.000 0.837 47 Q CB -0.089 28.624 28.738 -0.042 0.000 0.902 47 Q HN 0.622 nan 8.270 nan 0.000 0.423 48 E N 0.683 120.879 120.200 -0.006 0.000 2.344 48 E HA 0.019 4.369 4.350 0.001 0.000 0.270 48 E C -1.949 174.668 176.600 0.027 0.000 1.021 48 E CA -1.289 55.118 56.400 0.012 0.000 0.887 48 E CB 0.604 30.316 29.700 0.019 0.000 0.997 48 E HN 0.074 nan 8.360 nan 0.000 0.429 49 P HA -0.113 nan 4.420 nan 0.000 0.239 49 P C -0.029 177.318 177.300 0.079 0.000 1.184 49 P CA 0.918 64.049 63.100 0.052 0.000 0.760 49 P CB 0.283 32.008 31.700 0.043 0.000 0.884 50 E N -0.672 119.576 120.200 0.081 0.000 2.385 50 E HA 0.040 4.390 4.350 0.001 0.000 0.194 50 E C 1.444 178.161 176.600 0.195 0.000 1.013 50 E CA 0.404 56.878 56.400 0.122 0.000 0.866 50 E CB -0.033 29.723 29.700 0.092 0.000 0.832 50 E HN 0.296 nan 8.360 nan 0.000 0.500 51 R N 0.416 120.974 120.500 0.096 0.000 2.432 51 R HA 0.130 4.470 4.340 0.001 0.000 0.260 51 R C 1.501 177.750 176.300 -0.085 0.000 0.935 51 R CA -0.117 55.965 56.100 -0.029 0.000 1.080 51 R CB 0.398 30.662 30.300 -0.061 0.000 1.155 51 R HN 0.042 nan 8.270 nan 0.000 0.531 52 Q N 0.308 120.143 119.800 0.059 0.000 2.181 52 Q HA -0.205 4.135 4.340 0.001 0.000 0.205 52 Q C 1.780 177.826 176.000 0.078 0.000 0.980 52 Q CA 1.691 57.541 55.803 0.079 0.000 0.862 52 Q CB -0.260 28.545 28.738 0.110 0.000 0.905 52 Q HN 0.616 nan 8.270 nan 0.000 0.429 53 Y N -1.028 119.302 120.300 0.050 0.000 2.274 53 Y HA -0.067 4.483 4.550 0.001 0.000 0.290 53 Y C 1.875 177.803 175.900 0.046 0.000 1.145 53 Y CA 0.655 58.778 58.100 0.039 0.000 1.203 53 Y CB -0.868 37.606 38.460 0.024 0.000 0.984 53 Y HN -0.058 nan 8.280 nan 0.000 0.533 54 L N 0.421 121.199 121.223 -0.741 0.000 2.450 54 L HA -0.090 4.251 4.340 0.001 0.000 0.224 54 L C 2.567 179.366 176.870 -0.119 0.000 1.149 54 L CA 0.769 55.310 54.840 -0.498 0.000 0.816 54 L CB -0.549 41.180 42.059 -0.551 0.000 0.932 54 L HN 0.543 nan 8.230 nan 0.000 0.449 55 A N -0.430 122.386 122.820 -0.007 0.000 1.901 55 A HA -0.035 4.285 4.320 0.001 0.000 0.210 55 A C 2.026 179.637 177.584 0.045 0.000 1.208 55 A CA 0.555 52.683 52.037 0.150 0.000 0.644 55 A CB -0.043 19.154 19.000 0.328 0.000 0.863 55 A HN 0.216 nan 8.150 nan 0.000 0.454 56 E N -0.013 120.205 120.200 0.029 0.000 2.447 56 E HA 0.374 4.724 4.350 0.001 0.000 0.195 56 E C 0.662 177.257 176.600 -0.009 0.000 1.028 56 E CA 0.492 56.884 56.400 -0.013 0.000 0.876 56 E CB 0.172 29.873 29.700 0.002 0.000 0.885 56 E HN 0.554 nan 8.360 nan 0.000 0.500 57 A N 2.221 125.054 122.820 0.022 0.000 2.371 57 A HA 0.391 4.712 4.320 0.001 0.000 0.257 57 A C -2.189 175.383 177.584 -0.020 0.000 1.089 57 A CA -1.223 50.828 52.037 0.023 0.000 0.794 57 A CB -0.070 18.991 19.000 0.103 0.000 1.029 57 A HN -0.047 nan 8.150 nan 0.000 0.488 58 P HA 0.289 nan 4.420 nan 0.000 0.276 58 P C -0.489 176.804 177.300 -0.012 0.000 1.252 58 P CA -0.290 62.677 63.100 -0.221 0.000 0.802 58 P CB 0.578 32.058 31.700 -0.367 0.000 1.035 59 I N 1.067 121.728 120.570 0.153 0.000 2.618 59 I HA 0.075 4.245 4.170 0.001 0.000 0.284 59 I C 1.040 177.241 176.117 0.139 0.000 1.146 59 I CA 0.912 62.273 61.300 0.103 0.000 1.425 59 I CB 0.192 38.166 38.000 -0.042 0.000 1.383 59 I HN 0.443 nan 8.210 nan 0.000 0.562 60 S N 5.555 121.321 115.700 0.110 0.000 2.579 60 S HA 0.386 4.857 4.470 0.001 0.000 0.272 60 S C 0.524 175.179 174.600 0.092 0.000 1.141 60 S CA -0.899 57.367 58.200 0.111 0.000 0.843 60 S CB 1.525 64.771 63.200 0.076 0.000 1.122 60 S HN 0.693 nan 8.310 nan 0.000 0.468 61 I N 0.893 121.512 120.570 0.081 0.000 2.399 61 I HA -0.203 3.968 4.170 0.001 0.000 0.254 61 I C 1.736 177.884 176.117 0.052 0.000 1.146 61 I CA 1.770 63.108 61.300 0.062 0.000 1.412 61 I CB -0.109 37.920 38.000 0.048 0.000 1.076 61 I HN 0.847 nan 8.210 nan 0.000 0.432 62 E N 0.708 120.939 120.200 0.052 0.000 2.347 62 E HA -0.109 4.242 4.350 0.001 0.000 0.196 62 E C 1.518 178.159 176.600 0.068 0.000 1.008 62 E CA 1.206 57.635 56.400 0.050 0.000 0.852 62 E CB -0.142 29.583 29.700 0.041 0.000 0.783 62 E HN 0.785 nan 8.360 nan 0.000 0.505 63 I N -3.206 117.412 120.570 0.079 0.000 4.009 63 I HA 0.203 4.373 4.170 0.001 0.000 0.331 63 I C 0.960 177.100 176.117 0.038 0.000 1.462 63 I CA -0.177 61.179 61.300 0.092 0.000 1.117 63 I CB 0.182 38.266 38.000 0.139 0.000 1.091 63 I HN -0.067 nan 8.210 nan 0.000 0.410 64 L N 0.535 121.774 121.223 0.028 0.000 2.083 64 L HA -0.129 4.211 4.340 0.001 0.000 0.209 64 L C 2.753 179.616 176.870 -0.011 0.000 1.083 64 L CA 1.616 56.456 54.840 -0.000 0.000 0.752 64 L CB -0.504 41.566 42.059 0.019 0.000 0.899 64 L HN 0.492 nan 8.230 nan 0.000 0.433 65 S N -0.330 115.377 115.700 0.011 0.000 2.348 65 S HA -0.189 4.281 4.470 0.001 0.000 0.221 65 S C 1.946 176.544 174.600 -0.004 0.000 1.033 65 S CA 1.281 59.487 58.200 0.011 0.000 1.010 65 S CB -0.059 63.154 63.200 0.022 0.000 0.891 65 S HN 0.354 nan 8.310 nan 0.000 0.442 66 E N 0.820 121.021 120.200 0.003 0.000 2.058 66 E HA -0.092 4.258 4.350 0.001 0.000 0.194 66 E C 2.105 178.667 176.600 -0.064 0.000 0.997 66 E CA 0.849 57.241 56.400 -0.013 0.000 0.801 66 E CB -0.612 29.088 29.700 0.001 0.000 0.746 66 E HN 0.389 nan 8.360 nan 0.000 0.450 67 L N 0.822 121.986 121.223 -0.097 0.000 2.079 67 L HA -0.151 4.189 4.340 0.001 0.000 0.210 67 L C 2.313 179.015 176.870 -0.281 0.000 1.081 67 L CA 1.447 56.177 54.840 -0.183 0.000 0.752 67 L CB -0.526 41.415 42.059 -0.198 0.000 0.896 67 L HN 0.025 nan 8.230 nan 0.000 0.433 68 R N -0.751 119.625 120.500 -0.206 0.000 2.237 68 R HA -0.101 4.239 4.340 0.001 0.000 0.219 68 R C 1.462 177.713 176.300 -0.081 0.000 1.080 68 R CA 0.603 56.594 56.100 -0.181 0.000 0.995 68 R CB -0.057 30.261 30.300 0.029 0.000 0.875 68 R HN 0.447 nan 8.270 nan 0.000 0.462 69 Q N -0.070 119.705 119.800 -0.042 0.000 2.319 69 Q HA 0.045 4.386 4.340 0.001 0.000 0.202 69 Q C -0.436 175.596 176.000 0.052 0.000 0.896 69 Q CA 0.470 56.319 55.803 0.076 0.000 0.942 69 Q CB 0.726 29.511 28.738 0.078 0.000 1.083 69 Q HN 0.103 nan 8.270 nan 0.000 0.510 70 D N -1.019 119.324 120.400 -0.094 0.000 3.491 70 D HA 0.130 4.770 4.640 0.001 0.000 0.240 70 D C -2.323 173.878 176.300 -0.165 0.000 1.487 70 D CA -0.993 52.953 54.000 -0.090 0.000 0.936 70 D CB 0.587 41.377 40.800 -0.017 0.000 1.451 70 D HN -0.211 nan 8.370 nan 0.000 0.678 71 P HA -0.107 nan 4.420 nan 0.000 0.216 71 P C 1.192 178.325 177.300 -0.277 0.000 1.154 71 P CA 0.993 63.785 63.100 -0.513 0.000 0.865 71 P CB -0.006 31.183 31.700 -0.852 0.000 0.789 72 F N -1.774 118.207 119.950 0.053 0.000 2.802 72 F HA -0.000 4.527 4.527 0.000 0.000 0.300 72 F C 2.144 178.046 175.800 0.170 0.000 1.168 72 F CA 0.177 58.263 58.000 0.143 0.000 1.433 72 F CB -1.310 37.804 39.000 0.190 0.000 1.115 72 F HN -0.182 nan 8.300 nan 0.000 0.582 73 V N -0.268 119.778 119.914 0.220 0.000 2.871 73 V HA -0.048 4.072 4.120 0.001 0.000 0.256 73 V C 1.035 177.349 176.094 0.366 0.000 1.082 73 V CA 0.853 63.266 62.300 0.188 0.000 1.105 73 V CB -0.336 31.511 31.823 0.039 0.000 0.713 73 V HN 0.276 nan 8.190 nan 0.000 0.473 74 N N 0.515 119.349 118.700 0.223 0.000 2.426 74 N HA 0.133 4.873 4.740 0.001 0.000 0.257 74 N C 0.768 176.335 175.510 0.097 0.000 1.002 74 N CA -0.198 52.928 53.050 0.128 0.000 0.942 74 N CB 1.416 39.901 38.487 -0.003 0.000 1.112 74 N HN 0.330 nan 8.380 nan 0.000 0.499 75 K N 1.720 122.095 120.400 -0.042 0.000 2.057 75 K HA -0.204 4.117 4.320 0.001 0.000 0.207 75 K C 1.431 177.988 176.600 -0.073 0.000 1.049 75 K CA 1.233 57.399 56.287 -0.202 0.000 0.931 75 K CB -0.174 32.078 32.500 -0.413 0.000 0.714 75 K HN 0.573 nan 8.250 nan 0.000 0.440 76 H N 1.243 120.232 119.070 -0.136 0.000 2.387 76 H HA -0.105 4.451 4.556 0.001 0.000 0.299 76 H C 1.840 177.068 175.328 -0.166 0.000 1.090 76 H CA 1.837 57.802 56.048 -0.138 0.000 1.332 76 H CB -0.156 29.523 29.762 -0.139 0.000 1.386 76 H HN 0.147 nan 8.280 nan 0.000 0.516 77 N N 0.769 119.317 118.700 -0.253 0.000 2.188 77 N HA -0.105 4.635 4.740 0.001 0.000 0.184 77 N C 1.195 176.559 175.510 -0.242 0.000 1.018 77 N CA 1.317 54.161 53.050 -0.344 0.000 0.858 77 N CB -0.384 37.944 38.487 -0.266 0.000 0.989 77 N HN 0.621 nan 8.380 nan 0.000 0.426 78 I N -1.894 118.628 120.570 -0.080 0.000 3.648 78 I HA 0.479 4.649 4.170 0.001 0.000 0.305 78 I C -0.434 175.707 176.117 0.041 0.000 1.345 78 I CA -0.477 60.854 61.300 0.051 0.000 1.325 78 I CB -0.681 37.475 38.000 0.260 0.000 1.188 78 I HN 0.045 nan 8.210 nan 0.000 0.460 79 A N 2.736 125.528 122.820 -0.047 0.000 2.511 79 A HA 0.548 4.868 4.320 0.001 0.000 0.292 79 A C -0.935 176.624 177.584 -0.042 0.000 1.045 79 A CA -0.528 51.501 52.037 -0.013 0.000 0.870 79 A CB 0.558 19.554 19.000 -0.006 0.000 1.361 79 A HN 0.385 nan 8.150 nan 0.000 0.396 80 L N 3.211 124.442 121.223 0.012 0.000 2.302 80 L HA 0.351 4.691 4.340 0.001 0.000 0.285 80 L C 0.095 176.996 176.870 0.052 0.000 1.090 80 L CA -0.264 54.599 54.840 0.039 0.000 0.866 80 L CB 0.577 42.696 42.059 0.099 0.000 1.244 80 L HN 0.857 nan 8.230 nan 0.000 0.435 81 D N -0.934 119.491 120.400 0.041 0.000 2.527 81 D HA 0.018 4.658 4.640 0.001 0.000 0.224 81 D C 0.120 176.457 176.300 0.061 0.000 1.217 81 D CA -0.278 53.751 54.000 0.048 0.000 0.819 81 D CB 0.341 41.163 40.800 0.036 0.000 1.061 81 D HN 0.160 nan 8.370 nan 0.000 0.515 82 D N 1.354 121.800 120.400 0.078 0.000 2.454 82 D HA 0.156 4.796 4.640 0.001 0.000 0.225 82 D C 1.198 177.545 176.300 0.078 0.000 1.081 82 D CA -0.408 53.642 54.000 0.083 0.000 0.864 82 D CB 1.213 42.079 40.800 0.110 0.000 1.040 82 D HN 0.008 nan 8.370 nan 0.000 0.517 83 L N 2.905 124.165 121.223 0.061 0.000 2.046 83 L HA -0.160 4.181 4.340 0.001 0.000 0.208 83 L C 1.720 178.621 176.870 0.052 0.000 1.077 83 L CA 1.024 55.896 54.840 0.053 0.000 0.747 83 L CB 0.020 42.103 42.059 0.040 0.000 0.896 83 L HN 0.430 nan 8.230 nan 0.000 0.432 84 D N -0.176 120.254 120.400 0.049 0.000 2.117 84 D HA -0.208 4.432 4.640 0.001 0.000 0.197 84 D C 2.052 178.383 176.300 0.052 0.000 0.987 84 D CA 1.205 55.231 54.000 0.044 0.000 0.829 84 D CB -0.001 40.822 40.800 0.037 0.000 0.961 84 D HN 0.202 nan 8.370 nan 0.000 0.460 85 L N 1.185 122.447 121.223 0.065 0.000 2.093 85 L HA -0.036 4.304 4.340 0.001 0.000 0.208 85 L C 2.228 179.161 176.870 0.107 0.000 1.085 85 L CA 1.520 56.405 54.840 0.075 0.000 0.755 85 L CB -0.703 41.409 42.059 0.089 0.000 0.904 85 L HN -0.079 nan 8.230 nan 0.000 0.435 86 A N -0.072 122.816 122.820 0.113 0.000 1.883 86 A HA -0.213 4.107 4.320 0.001 0.000 0.217 86 A C 2.284 179.919 177.584 0.085 0.000 1.186 86 A CA 2.231 54.348 52.037 0.132 0.000 0.624 86 A CB -0.911 18.147 19.000 0.096 0.000 0.822 86 A HN 0.507 nan 8.150 nan 0.000 0.444 87 I N -0.351 120.253 120.570 0.056 0.000 2.179 87 I HA -0.303 3.867 4.170 0.001 0.000 0.242 87 I C 2.997 179.146 176.117 0.053 0.000 1.088 87 I CA 1.123 62.446 61.300 0.038 0.000 1.357 87 I CB -0.366 37.652 38.000 0.030 0.000 1.051 87 I HN 0.378 nan 8.210 nan 0.000 0.409 88 A N 0.342 123.201 122.820 0.064 0.000 1.877 88 A HA -0.197 4.123 4.320 0.001 0.000 0.216 88 A C 2.251 179.898 177.584 0.104 0.000 1.186 88 A CA 1.487 53.564 52.037 0.067 0.000 0.620 88 A CB -0.486 18.545 19.000 0.051 0.000 0.822 88 A HN 0.349 nan 8.150 nan 0.000 0.443 89 E N -0.117 120.173 120.200 0.150 0.000 2.085 89 E HA -0.134 4.217 4.350 0.001 0.000 0.194 89 E C 2.174 178.958 176.600 0.308 0.000 0.994 89 E CA 1.402 57.954 56.400 0.254 0.000 0.801 89 E CB -0.568 29.351 29.700 0.365 0.000 0.743 89 E HN 0.394 nan 8.360 nan 0.000 0.453 90 V N 1.563 121.567 119.914 0.150 0.000 2.515 90 V HA -0.223 3.897 4.120 0.001 0.000 0.250 90 V C 2.237 178.416 176.094 0.142 0.000 1.058 90 V CA 1.538 63.858 62.300 0.033 0.000 1.064 90 V CB -0.374 31.386 31.823 -0.104 0.000 0.675 90 V HN 0.207 nan 8.190 nan 0.000 0.461 91 K N -0.385 120.079 120.400 0.106 0.000 2.209 91 K HA -0.212 4.109 4.320 0.001 0.000 0.204 91 K C 2.242 178.904 176.600 0.103 0.000 1.048 91 K CA 1.298 57.634 56.287 0.083 0.000 0.940 91 K CB -0.163 32.370 32.500 0.055 0.000 0.729 91 K HN 0.567 nan 8.250 nan 0.000 0.451 92 Q N -0.346 119.546 119.800 0.153 0.000 2.124 92 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 92 Q C 1.912 178.038 176.000 0.210 0.000 0.977 92 Q CA 1.356 57.256 55.803 0.162 0.000 0.850 92 Q CB -0.153 28.699 28.738 0.189 0.000 0.901 92 Q HN 0.269 nan 8.270 nan 0.000 0.429 93 F N 1.107 121.119 119.950 0.103 0.000 2.113 93 F HA -0.104 4.423 4.527 0.000 0.000 0.297 93 F C 2.119 177.947 175.800 0.047 0.000 1.103 93 F CA 1.259 59.323 58.000 0.107 0.000 1.248 93 F CB -0.562 38.518 39.000 0.133 0.000 0.999 93 F HN -0.020 nan 8.300 nan 0.000 0.475 94 A N 0.417 123.190 122.820 -0.080 0.000 1.972 94 A HA -0.021 4.299 4.320 0.001 0.000 0.219 94 A C 2.388 179.868 177.584 -0.173 0.000 1.169 94 A CA 1.625 53.539 52.037 -0.206 0.000 0.635 94 A CB -1.529 17.430 19.000 -0.069 0.000 0.810 94 A HN 0.491 nan 8.150 nan 0.000 0.446 95 A N -0.219 122.552 122.820 -0.081 0.000 2.067 95 A HA 0.081 4.401 4.320 0.001 0.000 0.219 95 A C 1.752 179.278 177.584 -0.098 0.000 1.158 95 A CA 1.658 53.657 52.037 -0.063 0.000 0.661 95 A CB -0.736 18.258 19.000 -0.010 0.000 0.801 95 A HN 1.155 nan 8.150 nan 0.000 0.452 96 V N -4.645 115.185 119.914 -0.140 0.000 3.177 96 V HA 0.621 4.741 4.120 0.001 0.000 0.342 96 V C 1.041 176.942 176.094 -0.323 0.000 1.379 96 V CA 0.446 62.644 62.300 -0.169 0.000 1.191 96 V CB -0.746 31.024 31.823 -0.089 0.000 1.167 96 V HN 1.274 nan 8.190 nan 0.000 0.471 97 G N -0.450 108.130 108.800 -0.366 0.000 2.179 97 G HA2 -0.129 3.831 3.960 0.001 0.000 0.220 97 G HA3 -0.129 3.831 3.960 0.001 0.000 0.220 97 G C 0.663 175.201 174.900 -0.603 0.000 0.990 97 G CA -0.172 44.664 45.100 -0.440 0.000 0.646 97 G HN 1.484 nan 8.290 nan 0.000 0.517 98 G N -0.248 107.985 108.800 -0.946 0.000 2.305 98 G HA2 0.439 4.399 3.960 0.001 0.000 0.243 98 G HA3 0.439 4.399 3.960 0.001 0.000 0.243 98 G C 0.615 175.157 174.900 -0.595 0.000 1.288 98 G CA 0.794 44.962 45.100 -1.553 0.000 0.901 98 G HN 0.554 nan 8.290 nan 0.000 0.516 99 R N 0.379 120.769 120.500 -0.183 0.000 2.276 99 R HA 0.264 4.604 4.340 0.001 0.000 0.195 99 R C 0.522 176.874 176.300 0.086 0.000 0.908 99 R CA 0.621 56.706 56.100 -0.024 0.000 1.083 99 R CB 0.704 31.009 30.300 0.007 0.000 1.182 99 R HN 0.498 nan 8.270 nan 0.000 0.608 100 S N -0.729 115.100 115.700 0.215 0.000 2.564 100 S HA 0.576 5.047 4.470 0.001 0.000 0.274 100 S C -1.180 173.558 174.600 0.229 0.000 1.124 100 S CA -0.672 57.627 58.200 0.165 0.000 0.869 100 S CB 2.237 65.469 63.200 0.054 0.000 1.105 100 S HN 0.125 nan 8.310 nan 0.000 0.472 101 I N 1.558 122.186 120.570 0.097 0.000 2.582 101 I HA 0.419 4.589 4.170 0.001 0.000 0.292 101 I C -1.153 174.961 176.117 -0.006 0.000 1.066 101 I CA -0.954 60.360 61.300 0.022 0.000 1.053 101 I CB 2.125 40.087 38.000 -0.063 0.000 1.241 101 I HN 0.282 nan 8.210 nan 0.000 0.421 102 V N 4.347 124.262 119.914 0.001 0.000 2.350 102 V HA 0.229 4.349 4.120 0.001 0.000 0.276 102 V C -0.306 175.736 176.094 -0.086 0.000 1.028 102 V CA -0.374 61.927 62.300 0.002 0.000 0.860 102 V CB 1.366 33.236 31.823 0.077 0.000 0.990 102 V HN 0.613 nan 8.190 nan 0.000 0.453 103 D N 8.000 128.341 120.400 -0.099 0.000 2.443 103 D HA 0.301 4.941 4.640 0.001 0.000 0.221 103 D C -1.742 174.451 176.300 -0.179 0.000 1.097 103 D CA -1.836 52.068 54.000 -0.161 0.000 0.865 103 D CB 2.260 43.009 40.800 -0.086 0.000 1.034 103 D HN 0.300 nan 8.370 nan 0.000 0.511 104 P HA 0.042 nan 4.420 nan 0.000 0.255 104 P C -0.037 177.198 177.300 -0.108 0.000 1.357 104 P CA -0.191 62.757 63.100 -0.254 0.000 0.839 104 P CB -0.118 31.305 31.700 -0.463 0.000 1.356 105 T N 1.587 116.135 114.554 -0.010 0.000 2.829 105 T HA 0.151 4.501 4.350 0.001 0.000 0.293 105 T C 1.128 175.816 174.700 -0.021 0.000 0.970 105 T CA 0.008 62.158 62.100 0.083 0.000 1.168 105 T CB -0.219 68.740 68.868 0.152 0.000 0.911 105 T HN 0.341 nan 8.240 nan 0.000 0.535 106 C N 3.480 122.741 119.300 -0.066 0.000 3.156 106 C HA 0.666 5.126 4.460 0.001 0.000 0.376 106 C C 0.508 175.462 174.990 -0.060 0.000 2.688 106 C CA -1.562 57.417 59.018 -0.065 0.000 1.735 106 C CB 0.503 28.209 27.740 -0.056 0.000 2.823 106 C HN 0.752 nan 8.230 nan 0.000 0.483 107 R N 0.887 121.323 120.500 -0.106 0.000 2.489 107 R HA 0.427 4.768 4.340 0.001 0.000 0.287 107 R C 1.198 177.538 176.300 0.066 0.000 1.053 107 R CA 1.251 57.301 56.100 -0.083 0.000 1.036 107 R CB 0.013 30.122 30.300 -0.319 0.000 0.966 107 R HN 1.440 nan 8.270 nan 0.000 0.432 108 G N 2.618 111.474 108.800 0.093 0.000 2.279 108 G HA2 -0.276 3.684 3.960 0.001 0.000 0.223 108 G HA3 -0.276 3.684 3.960 0.001 0.000 0.223 108 G C 0.611 175.585 174.900 0.123 0.000 1.015 108 G CA 0.203 45.390 45.100 0.144 0.000 0.621 108 G HN 0.675 nan 8.290 nan 0.000 0.506 109 I N -2.009 118.601 120.570 0.067 0.000 3.927 109 I HA 0.617 4.787 4.170 0.001 0.000 0.332 109 I C 1.346 177.474 176.117 0.018 0.000 1.485 109 I CA 0.376 61.696 61.300 0.032 0.000 1.131 109 I CB 0.404 38.331 38.000 -0.121 0.000 1.092 109 I HN 1.272 nan 8.210 nan 0.000 0.410 110 G N 2.309 111.127 108.800 0.029 0.000 2.141 110 G HA2 -0.256 3.704 3.960 0.001 0.000 0.195 110 G HA3 -0.256 3.704 3.960 0.001 0.000 0.195 110 G C 0.249 175.165 174.900 0.026 0.000 1.012 110 G CA -0.124 44.995 45.100 0.031 0.000 0.696 110 G HN 0.604 nan 8.290 nan 0.000 0.508 111 R N 0.601 121.108 120.500 0.013 0.000 2.570 111 R HA 0.385 4.725 4.340 0.001 0.000 0.277 111 R C -1.093 175.213 176.300 0.010 0.000 1.039 111 R CA 0.462 56.568 56.100 0.008 0.000 1.065 111 R CB 0.413 30.705 30.300 -0.013 0.000 0.964 111 R HN 0.117 nan 8.270 nan 0.000 0.428 112 D N 6.121 126.528 120.400 0.012 0.000 2.319 112 D HA 0.154 4.794 4.640 0.001 0.000 0.237 112 D C -1.937 174.367 176.300 0.007 0.000 1.353 112 D CA -1.690 52.317 54.000 0.011 0.000 0.992 112 D CB 1.812 42.622 40.800 0.018 0.000 1.368 112 D HN 0.343 nan 8.370 nan 0.000 0.564 113 P HA -0.134 nan 4.420 nan 0.000 0.218 113 P C 1.589 178.889 177.300 0.000 0.000 1.148 113 P CA 0.481 63.580 63.100 -0.002 0.000 0.822 113 P CB 0.691 32.389 31.700 -0.004 0.000 0.784 114 V N 0.984 120.900 119.914 0.004 0.000 2.295 114 V HA -0.217 3.903 4.120 0.001 0.000 0.246 114 V C 2.597 178.695 176.094 0.006 0.000 1.049 114 V CA 2.008 64.311 62.300 0.005 0.000 1.024 114 V CB -1.113 30.714 31.823 0.007 0.000 0.648 114 V HN 0.152 nan 8.190 nan 0.000 0.447 115 K N -0.221 120.185 120.400 0.010 0.000 2.097 115 K HA -0.029 4.291 4.320 0.001 0.000 0.205 115 K C 2.103 178.707 176.600 0.008 0.000 1.050 115 K CA 1.091 57.386 56.287 0.013 0.000 0.938 115 K CB -0.240 32.273 32.500 0.021 0.000 0.718 115 K HN 0.353 nan 8.250 nan 0.000 0.442 116 L N 0.546 121.771 121.223 0.003 0.000 2.046 116 L HA -0.167 4.173 4.340 0.001 0.000 0.208 116 L C 2.481 179.346 176.870 -0.008 0.000 1.077 116 L CA 1.307 56.144 54.840 -0.006 0.000 0.747 116 L CB -0.370 41.684 42.059 -0.009 0.000 0.896 116 L HN 0.154 nan 8.230 nan 0.000 0.432 117 R N -0.415 120.081 120.500 -0.006 0.000 2.120 117 R HA -0.176 4.165 4.340 0.001 0.000 0.234 117 R C 2.429 178.726 176.300 -0.004 0.000 1.123 117 R CA 1.215 57.311 56.100 -0.007 0.000 0.975 117 R CB -0.270 30.027 30.300 -0.005 0.000 0.866 117 R HN 0.288 nan 8.270 nan 0.000 0.446 118 R N 0.970 121.470 120.500 -0.000 0.000 2.075 118 R HA -0.084 4.256 4.340 0.001 0.000 0.232 118 R C 2.097 178.397 176.300 0.001 0.000 1.126 118 R CA 1.329 57.431 56.100 0.003 0.000 0.963 118 R CB -0.172 30.133 30.300 0.007 0.000 0.858 118 R HN 0.162 nan 8.270 nan 0.000 0.435 119 I N 1.017 121.586 120.570 -0.001 0.000 2.226 119 I HA -0.286 3.884 4.170 0.001 0.000 0.245 119 I C 2.511 178.622 176.117 -0.009 0.000 1.100 119 I CA 1.660 62.956 61.300 -0.006 0.000 1.374 119 I CB -0.307 37.683 38.000 -0.017 0.000 1.057 119 I HN 0.329 nan 8.210 nan 0.000 0.413 120 S N 1.201 116.894 115.700 -0.012 0.000 2.383 120 S HA -0.110 4.360 4.470 0.001 0.000 0.227 120 S C 2.221 176.816 174.600 -0.008 0.000 1.026 120 S CA 0.784 58.977 58.200 -0.011 0.000 0.981 120 S CB -0.549 62.642 63.200 -0.016 0.000 0.818 120 S HN 0.395 nan 8.310 nan 0.000 0.472 121 A N 2.145 124.961 122.820 -0.007 0.000 1.858 121 A HA -0.067 4.253 4.320 0.001 0.000 0.216 121 A C 2.156 179.738 177.584 -0.003 0.000 1.190 121 A CA 1.512 53.546 52.037 -0.005 0.000 0.617 121 A CB -0.736 18.262 19.000 -0.003 0.000 0.827 121 A HN 0.663 nan 8.150 nan 0.000 0.443 122 E N -0.920 119.280 120.200 -0.000 0.000 2.358 122 E HA -0.070 4.281 4.350 0.001 0.000 0.195 122 E C 1.857 178.459 176.600 0.004 0.000 1.010 122 E CA 1.230 57.632 56.400 0.003 0.000 0.856 122 E CB -0.062 29.642 29.700 0.007 0.000 0.795 122 E HN 0.857 nan 8.360 nan 0.000 0.504 123 T N -4.154 110.401 114.554 0.002 0.000 3.000 123 T HA 0.250 4.601 4.350 0.001 0.000 0.248 123 T C 1.654 176.354 174.700 -0.000 0.000 1.034 123 T CA 0.465 62.568 62.100 0.005 0.000 1.060 123 T CB 0.726 69.600 68.868 0.011 0.000 0.983 123 T HN 0.192 nan 8.240 nan 0.000 0.482 124 G N 0.993 109.791 108.800 -0.004 0.000 2.179 124 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 124 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 124 G C 0.046 174.941 174.900 -0.009 0.000 0.977 124 G CA 0.046 45.140 45.100 -0.010 0.000 0.641 124 G HN 0.743 nan 8.290 nan 0.000 0.533 125 V N 1.581 121.498 119.914 0.003 0.000 2.465 125 V HA 0.375 4.495 4.120 0.001 0.000 0.279 125 V C 0.801 176.902 176.094 0.012 0.000 1.045 125 V CA -0.389 61.924 62.300 0.023 0.000 0.938 125 V CB 1.547 33.412 31.823 0.070 0.000 0.986 125 V HN 0.459 nan 8.190 nan 0.000 0.467 126 Q N 2.960 122.765 119.800 0.008 0.000 2.332 126 Q HA 0.457 4.798 4.340 0.001 0.000 0.263 126 Q C -0.855 175.136 176.000 -0.016 0.000 0.979 126 Q CA -0.212 55.582 55.803 -0.016 0.000 0.885 126 Q CB 1.504 30.221 28.738 -0.035 0.000 1.218 126 Q HN 0.577 nan 8.270 nan 0.000 0.405 127 V N 3.503 123.397 119.914 -0.033 0.000 2.487 127 V HA 0.395 4.515 4.120 0.001 0.000 0.298 127 V C 0.001 176.064 176.094 -0.051 0.000 1.028 127 V CA -0.661 61.616 62.300 -0.037 0.000 0.860 127 V CB 1.671 33.474 31.823 -0.034 0.000 0.991 127 V HN 0.552 nan 8.190 nan 0.000 0.427 131 A N -2.601 120.197 122.820 -0.036 0.000 2.483 131 A HA 1.166 5.487 4.320 0.001 0.000 0.294 131 A C 0.395 177.937 177.584 -0.070 0.000 1.077 131 A CA 1.047 53.047 52.037 -0.061 0.000 0.633 131 A CB 0.778 19.750 19.000 -0.047 0.000 1.318 131 A HN 2.958 nan 8.150 nan 0.000 0.455 132 G N -1.828 106.881 108.800 -0.152 0.000 2.582 132 G HA2 0.314 4.275 3.960 0.001 0.000 0.222 132 G HA3 0.314 4.275 3.960 0.001 0.000 0.222 132 G C -1.052 173.671 174.900 -0.295 0.000 1.311 132 G CA -0.139 44.863 45.100 -0.164 0.000 0.915 132 G HN 1.675 nan 8.290 nan 0.000 0.528 133 Y N -0.624 119.735 120.300 0.099 0.000 2.387 133 Y HA 0.681 5.232 4.550 0.000 0.000 0.336 133 Y C 0.661 176.679 175.900 0.196 0.000 1.067 133 Y CA -0.493 57.682 58.100 0.125 0.000 1.114 133 Y CB 1.572 40.087 38.460 0.092 0.000 1.208 133 Y HN 0.758 nan 8.280 nan 0.000 0.458 134 Y N 1.444 121.862 120.300 0.196 0.000 2.707 134 Y HA 0.450 5.000 4.550 0.000 0.000 0.409 134 Y C 0.093 176.059 175.900 0.109 0.000 1.343 134 Y CA -1.321 56.844 58.100 0.109 0.000 1.663 134 Y CB 0.098 38.611 38.460 0.087 0.000 1.678 134 Y HN 0.438 nan 8.280 nan 0.000 0.687 135 L N 1.473 122.466 121.223 -0.383 0.000 2.483 135 L HA 0.067 4.408 4.340 0.001 0.000 0.275 135 L C 1.590 178.468 176.870 0.014 0.000 1.220 135 L CA 0.325 55.026 54.840 -0.232 0.000 0.833 135 L CB 0.069 41.967 42.059 -0.269 0.000 1.102 135 L HN 0.811 nan 8.230 nan 0.000 0.490 136 A N 1.938 124.756 122.820 -0.004 0.000 1.896 136 A HA -0.274 4.046 4.320 0.001 0.000 0.220 136 A C 2.299 179.858 177.584 -0.042 0.000 1.206 136 A CA 2.538 54.566 52.037 -0.015 0.000 0.647 136 A CB -1.096 17.886 19.000 -0.030 0.000 0.828 136 A HN 0.941 nan 8.150 nan 0.000 0.455 137 S N -0.015 115.623 115.700 -0.103 0.000 2.465 137 S HA -0.041 4.429 4.470 0.001 0.000 0.241 137 S C 1.174 175.668 174.600 -0.176 0.000 1.000 137 S CA 1.040 59.107 58.200 -0.222 0.000 0.964 137 S CB -0.977 61.927 63.200 -0.492 0.000 0.763 137 S HN 1.071 nan 8.310 nan 0.000 0.512 141 E N -0.001 120.195 120.200 -0.007 0.000 2.219 141 E HA -0.224 4.127 4.350 0.001 0.000 0.198 141 E C 0.960 177.542 176.600 -0.029 0.000 0.998 141 E CA 1.997 58.383 56.400 -0.024 0.000 0.818 141 E CB -0.642 29.047 29.700 -0.017 0.000 0.741 141 E HN 0.559 nan 8.360 nan 0.000 0.477 142 T N -1.847 112.699 114.554 -0.013 0.000 3.035 142 T HA 0.179 4.529 4.350 0.001 0.000 0.268 142 T C 1.968 176.637 174.700 -0.051 0.000 1.109 142 T CA 0.606 62.699 62.100 -0.011 0.000 1.119 142 T CB 0.058 68.941 68.868 0.025 0.000 0.900 142 T HN 0.316 nan 8.240 nan 0.000 0.503 143 A N 1.426 124.177 122.820 -0.115 0.000 2.015 143 A HA 0.464 4.785 4.320 0.001 0.000 0.219 143 A C 2.740 180.203 177.584 -0.201 0.000 1.163 143 A CA 1.268 53.138 52.037 -0.278 0.000 0.646 143 A CB -1.155 17.547 19.000 -0.497 0.000 0.806 143 A HN 0.690 nan 8.150 nan 0.000 0.448 144 A N 0.678 123.423 122.820 -0.125 0.000 1.933 144 A HA -0.187 4.133 4.320 0.001 0.000 0.218 144 A C 2.178 179.719 177.584 -0.073 0.000 1.175 144 A CA 1.491 53.472 52.037 -0.093 0.000 0.628 144 A CB -0.442 18.518 19.000 -0.067 0.000 0.814 144 A HN 0.618 nan 8.150 nan 0.000 0.444 145 R N -0.446 120.018 120.500 -0.059 0.000 2.189 145 R HA 0.155 4.495 4.340 0.001 0.000 0.218 145 R C -0.046 176.232 176.300 -0.037 0.000 1.074 145 R CA 0.115 56.192 56.100 -0.039 0.000 0.991 145 R CB -0.548 29.737 30.300 -0.024 0.000 0.883 145 R HN 0.404 nan 8.270 nan 0.000 0.457 146 L N 2.330 123.521 121.223 -0.054 0.000 2.416 146 L HA 0.091 4.431 4.340 0.001 0.000 0.272 146 L C 0.771 177.620 176.870 -0.035 0.000 1.161 146 L CA -0.403 54.414 54.840 -0.038 0.000 0.845 146 L CB 0.887 42.917 42.059 -0.048 0.000 1.119 146 L HN 0.133 nan 8.230 nan 0.000 0.464 147 S N 1.785 117.478 115.700 -0.011 0.000 2.693 147 S HA 0.490 4.960 4.470 0.001 0.000 0.276 147 S C 1.037 175.641 174.600 0.006 0.000 1.192 147 S CA -0.232 57.963 58.200 -0.008 0.000 0.994 147 S CB 1.704 64.903 63.200 -0.002 0.000 1.012 147 S HN 0.672 nan 8.310 nan 0.000 0.550 148 A N 0.874 123.699 122.820 0.008 0.000 1.908 148 A HA -0.123 4.197 4.320 0.001 0.000 0.218 148 A C 1.776 179.383 177.584 0.038 0.000 1.181 148 A CA 1.878 53.931 52.037 0.026 0.000 0.627 148 A CB -1.228 17.785 19.000 0.021 0.000 0.818 148 A HN 0.883 nan 8.150 nan 0.000 0.445 149 D N 0.189 120.605 120.400 0.027 0.000 2.144 149 D HA -0.125 4.515 4.640 0.001 0.000 0.199 149 D C 1.316 177.638 176.300 0.037 0.000 0.984 149 D CA 1.350 55.368 54.000 0.029 0.000 0.834 149 D CB -0.385 40.426 40.800 0.019 0.000 0.955 149 D HN 0.416 nan 8.370 nan 0.000 0.465 150 D N 0.397 120.820 120.400 0.037 0.000 2.117 150 D HA -0.086 4.555 4.640 0.001 0.000 0.197 150 D C 2.317 178.664 176.300 0.078 0.000 0.987 150 D CA 0.380 54.408 54.000 0.047 0.000 0.829 150 D CB -0.179 40.644 40.800 0.038 0.000 0.961 150 D HN 0.294 nan 8.370 nan 0.000 0.460 151 I N 1.182 121.811 120.570 0.099 0.000 2.315 151 I HA -0.231 3.939 4.170 0.001 0.000 0.248 151 I C 2.483 178.671 176.117 0.118 0.000 1.117 151 I CA 0.885 62.285 61.300 0.167 0.000 1.404 151 I CB -0.130 37.989 38.000 0.198 0.000 1.071 151 I HN -0.083 nan 8.210 nan 0.000 0.419 152 A N 0.464 123.332 122.820 0.081 0.000 1.902 152 A HA -0.226 4.094 4.320 0.001 0.000 0.217 152 A C 1.948 179.561 177.584 0.048 0.000 1.181 152 A CA 1.935 54.008 52.037 0.060 0.000 0.623 152 A CB -0.552 18.476 19.000 0.047 0.000 0.818 152 A HN 0.325 nan 8.150 nan 0.000 0.443 153 D N -0.038 120.390 120.400 0.047 0.000 2.123 153 D HA -0.148 4.492 4.640 0.001 0.000 0.196 153 D C 1.922 178.245 176.300 0.038 0.000 0.992 153 D CA 1.508 55.530 54.000 0.037 0.000 0.833 153 D CB -0.420 40.401 40.800 0.035 0.000 0.954 153 D HN 0.656 nan 8.370 nan 0.000 0.455 154 E N 0.236 120.466 120.200 0.051 0.000 2.077 154 E HA -0.126 4.224 4.350 0.001 0.000 0.193 154 E C 2.409 179.021 176.600 0.020 0.000 0.989 154 E CA 0.539 56.964 56.400 0.042 0.000 0.800 154 E CB -0.077 29.661 29.700 0.064 0.000 0.746 154 E HN 0.333 nan 8.360 nan 0.000 0.452 155 I N 0.838 121.422 120.570 0.023 0.000 2.226 155 I HA -0.241 3.929 4.170 0.001 0.000 0.245 155 I C 2.400 178.526 176.117 0.016 0.000 1.100 155 I CA 0.732 62.038 61.300 0.011 0.000 1.374 155 I CB -0.226 37.787 38.000 0.021 0.000 1.057 155 I HN -0.023 nan 8.210 nan 0.000 0.413 156 V N 1.132 121.059 119.914 0.022 0.000 2.343 156 V HA -0.300 3.820 4.120 0.001 0.000 0.247 156 V C 2.726 178.830 176.094 0.016 0.000 1.051 156 V CA 2.019 64.331 62.300 0.019 0.000 1.036 156 V CB -0.987 30.848 31.823 0.019 0.000 0.654 156 V HN 0.505 nan 8.190 nan 0.000 0.451 157 A N -0.287 122.542 122.820 0.016 0.000 1.972 157 A HA -0.221 4.100 4.320 0.001 0.000 0.219 157 A C 2.128 179.717 177.584 0.009 0.000 1.169 157 A CA 1.750 53.795 52.037 0.013 0.000 0.635 157 A CB -0.393 18.615 19.000 0.014 0.000 0.810 157 A HN 0.659 nan 8.150 nan 0.000 0.446 158 E N -0.360 119.844 120.200 0.006 0.000 2.285 158 E HA 0.066 4.416 4.350 0.001 0.000 0.194 158 E C 2.050 178.654 176.600 0.007 0.000 0.997 158 E CA 0.597 56.998 56.400 0.002 0.000 0.845 158 E CB -0.152 29.543 29.700 -0.009 0.000 0.782 158 E HN 0.623 nan 8.360 nan 0.000 0.491 159 A N 0.707 123.535 122.820 0.013 0.000 1.975 159 A HA 0.013 4.333 4.320 0.001 0.000 0.215 159 A C 2.004 179.600 177.584 0.020 0.000 1.170 159 A CA 0.674 52.724 52.037 0.020 0.000 0.656 159 A CB -0.049 18.968 19.000 0.028 0.000 0.821 159 A HN 0.107 nan 8.150 nan 0.000 0.449 160 L N -1.205 120.028 121.223 0.017 0.000 2.425 160 L HA 0.089 4.430 4.340 0.001 0.000 0.215 160 L C 2.401 179.278 176.870 0.012 0.000 1.065 160 L CA 1.033 55.882 54.840 0.016 0.000 0.842 160 L CB -0.206 41.862 42.059 0.015 0.000 1.033 160 L HN 0.603 nan 8.230 nan 0.000 0.474 161 E N 0.064 120.270 120.200 0.010 0.000 2.288 161 E HA 0.399 4.749 4.350 0.001 0.000 0.200 161 E C 0.887 177.490 176.600 0.005 0.000 0.880 161 E CA 0.564 56.969 56.400 0.007 0.000 0.971 161 E CB 0.870 30.575 29.700 0.008 0.000 0.954 161 E HN 0.158 nan 8.360 nan 0.000 0.489 162 G N -0.061 108.741 108.800 0.005 0.000 2.338 162 G HA2 0.371 4.332 3.960 0.001 0.000 0.295 162 G HA3 0.371 4.332 3.960 0.001 0.000 0.295 162 G C -1.439 173.461 174.900 0.000 0.000 1.461 162 G CA -0.513 44.588 45.100 0.002 0.000 0.817 162 G HN 0.002 nan 8.290 nan 0.000 0.556 163 T N 0.005 114.557 114.554 -0.002 0.000 2.886 163 T HA 0.510 4.861 4.350 0.001 0.000 0.292 163 T C -0.173 174.525 174.700 -0.004 0.000 1.012 163 T CA 0.341 62.438 62.100 -0.006 0.000 0.982 163 T CB 1.660 70.522 68.868 -0.010 0.000 1.018 163 T HN 1.089 nan 8.240 nan 0.000 0.451 164 D N 1.787 122.185 120.400 -0.004 0.000 2.686 164 D HA -0.156 4.484 4.640 0.001 0.000 0.235 164 D C 1.246 177.548 176.300 0.003 0.000 1.160 164 D CA 2.116 56.116 54.000 0.000 0.000 0.645 164 D CB -1.184 39.615 40.800 -0.001 0.000 1.039 164 D HN 1.261 nan 8.370 nan 0.000 0.423 165 G N -0.802 108.001 108.800 0.004 0.000 2.155 165 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 165 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 165 G C 0.480 175.382 174.900 0.004 0.000 0.983 165 G CA 1.294 46.398 45.100 0.005 0.000 0.676 165 G HN 1.324 nan 8.290 nan 0.000 0.528 166 T N -3.117 111.438 114.554 0.002 0.000 2.883 166 T HA 0.593 4.944 4.350 0.001 0.000 0.284 166 T C 0.548 175.249 174.700 0.001 0.000 1.041 166 T CA 0.454 62.554 62.100 0.001 0.000 1.007 166 T CB 1.916 70.784 68.868 0.000 0.000 1.220 166 T HN 0.230 nan 8.240 nan 0.000 0.552 167 D N -0.255 120.145 120.400 -0.000 0.000 2.342 167 D HA 0.293 4.933 4.640 0.001 0.000 0.221 167 D C 0.696 176.994 176.300 -0.002 0.000 1.101 167 D CA -0.429 53.571 54.000 -0.000 0.000 0.837 167 D CB -0.565 40.235 40.800 -0.000 0.000 0.938 167 D HN 0.778 nan 8.370 nan 0.000 0.508 168 A N 0.768 123.586 122.820 -0.003 0.000 2.409 168 A HA 0.474 4.795 4.320 0.001 0.000 0.262 168 A C 0.282 177.864 177.584 -0.005 0.000 1.113 168 A CA -0.459 51.574 52.037 -0.006 0.000 0.790 168 A CB 0.298 19.294 19.000 -0.007 0.000 1.046 168 A HN 0.156 nan 8.150 nan 0.000 0.496 169 R N 1.416 121.913 120.500 -0.005 0.000 2.604 169 R HA 0.533 4.873 4.340 0.001 0.000 0.287 169 R C 0.036 176.336 176.300 -0.000 0.000 0.970 169 R CA -0.658 55.442 56.100 -0.000 0.000 0.946 169 R CB 1.509 31.811 30.300 0.003 0.000 1.127 169 R HN 0.840 nan 8.270 nan 0.000 0.473 170 I N -1.698 118.876 120.570 0.006 0.000 2.823 170 I HA 0.382 4.553 4.170 0.001 0.000 0.290 170 I C 0.749 176.884 176.117 0.031 0.000 1.091 170 I CA -0.070 61.237 61.300 0.013 0.000 1.365 170 I CB 1.023 39.029 38.000 0.011 0.000 1.427 170 I HN 0.726 nan 8.210 nan 0.000 0.583 171 G N 4.923 113.755 108.800 0.053 0.000 3.274 171 G HA2 0.428 4.388 3.960 0.001 0.000 0.250 171 G HA3 0.428 4.388 3.960 0.001 0.000 0.250 171 G C -0.345 174.689 174.900 0.223 0.000 1.024 171 G CA -0.020 45.142 45.100 0.104 0.000 0.840 171 G HN 0.628 nan 8.290 nan 0.000 0.522 172 L N -0.158 121.147 121.223 0.137 0.000 2.582 172 L HA 0.630 4.971 4.340 0.001 0.000 0.257 172 L C -1.817 175.074 176.870 0.035 0.000 0.974 172 L CA -1.015 53.883 54.840 0.098 0.000 0.851 172 L CB 2.256 44.379 42.059 0.107 0.000 1.424 172 L HN -0.082 nan 8.230 nan 0.000 0.412 173 I N 3.738 124.317 120.570 0.015 0.000 2.328 173 I HA 0.810 4.981 4.170 0.001 0.000 0.287 173 I C 0.397 176.518 176.117 0.006 0.000 1.012 173 I CA -0.140 61.168 61.300 0.013 0.000 1.195 173 I CB 1.146 39.160 38.000 0.023 0.000 1.350 173 I HN 0.799 nan 8.210 nan 0.000 0.464 174 G N 4.134 112.937 108.800 0.005 0.000 2.320 174 G HA2 0.390 4.351 3.960 0.001 0.000 0.297 174 G HA3 0.390 4.351 3.960 0.001 0.000 0.297 174 G C -0.573 174.342 174.900 0.025 0.000 1.344 174 G CA -0.480 44.630 45.100 0.017 0.000 0.851 174 G HN 0.656 nan 8.290 nan 0.000 0.567 175 E N -1.242 119.007 120.200 0.082 0.000 2.311 175 E HA -0.154 4.197 4.350 0.001 0.000 0.271 175 E C -0.384 176.394 176.600 0.296 0.000 1.083 175 E CA 0.163 56.678 56.400 0.191 0.000 0.780 175 E CB -1.638 28.105 29.700 0.070 0.000 1.296 175 E HN 0.717 nan 8.360 nan 0.000 0.404 176 I N 1.602 122.305 120.570 0.222 0.000 2.452 176 I HA 0.357 4.527 4.170 0.001 0.000 0.287 176 I C 1.615 177.864 176.117 0.221 0.000 1.079 176 I CA 0.779 62.207 61.300 0.213 0.000 1.387 176 I CB 0.407 38.494 38.000 0.145 0.000 1.404 176 I HN 0.450 nan 8.210 nan 0.000 0.522 177 G N 6.229 115.126 108.800 0.161 0.000 2.364 177 G HA2 0.414 4.374 3.960 0.001 0.000 0.267 177 G HA3 0.414 4.374 3.960 0.001 0.000 0.267 177 G C -0.469 174.415 174.900 -0.028 0.000 1.233 177 G CA -0.177 44.849 45.100 -0.123 0.000 0.885 177 G HN 0.403 nan 8.290 nan 0.000 0.490 178 V N 2.824 122.748 119.914 0.016 0.000 2.447 178 V HA 0.373 4.494 4.120 0.001 0.000 0.292 178 V C 0.475 176.558 176.094 -0.019 0.000 1.021 178 V CA -0.787 61.491 62.300 -0.038 0.000 0.850 178 V CB 1.136 32.819 31.823 -0.233 0.000 1.005 178 V HN 1.047 nan 8.190 nan 0.000 0.426 179 S N 3.181 118.865 115.700 -0.026 0.000 2.655 179 S HA 0.245 4.716 4.470 0.001 0.000 0.265 179 S C 1.555 176.080 174.600 -0.126 0.000 1.240 179 S CA 0.170 58.345 58.200 -0.042 0.000 0.986 179 S CB 1.435 64.622 63.200 -0.022 0.000 0.985 179 S HN 1.028 nan 8.310 nan 0.000 0.562 180 S N -0.063 115.488 115.700 -0.248 0.000 2.442 180 S HA -0.128 4.342 4.470 0.001 0.000 0.236 180 S C 0.846 175.229 174.600 -0.361 0.000 1.007 180 S CA 1.127 58.969 58.200 -0.597 0.000 0.965 180 S CB -0.669 61.782 63.200 -1.247 0.000 0.773 180 S HN 0.756 nan 8.310 nan 0.000 0.504 181 D N 0.195 120.498 120.400 -0.161 0.000 2.289 181 D HA 0.097 4.737 4.640 0.001 0.000 0.207 181 D C 0.349 176.711 176.300 0.104 0.000 0.966 181 D CA 0.173 54.145 54.000 -0.046 0.000 0.868 181 D CB -0.387 40.392 40.800 -0.035 0.000 0.943 181 D HN 0.305 nan 8.370 nan 0.000 0.514 182 F N 2.359 122.254 119.950 -0.091 0.000 2.866 182 F HA -0.246 4.281 4.527 0.000 0.000 0.254 182 F C 0.597 176.370 175.800 -0.044 0.000 1.009 182 F CA 0.101 58.069 58.000 -0.053 0.000 0.907 182 F CB -2.266 36.709 39.000 -0.042 0.000 0.859 182 F HN -0.095 nan 8.300 nan 0.000 0.842 183 T N -0.762 113.865 114.554 0.120 0.000 2.724 183 T HA 0.511 4.862 4.350 0.001 0.000 0.324 183 T C 1.515 176.169 174.700 -0.076 0.000 1.071 183 T CA 0.024 62.121 62.100 -0.004 0.000 1.061 183 T CB 1.244 70.110 68.868 -0.003 0.000 0.990 183 T HN 0.849 nan 8.240 nan 0.000 0.543 184 A N 0.703 123.467 122.820 -0.093 0.000 1.972 184 A HA -0.066 4.255 4.320 0.001 0.000 0.219 184 A C 2.295 179.831 177.584 -0.080 0.000 1.169 184 A CA 1.711 53.681 52.037 -0.113 0.000 0.635 184 A CB -0.921 18.026 19.000 -0.089 0.000 0.810 184 A HN 0.976 nan 8.150 nan 0.000 0.446 185 E N -0.352 119.816 120.200 -0.052 0.000 2.072 185 E HA -0.183 4.168 4.350 0.001 0.000 0.191 185 E C 1.949 178.546 176.600 -0.006 0.000 0.985 185 E CA 1.289 57.663 56.400 -0.043 0.000 0.801 185 E CB -0.179 29.491 29.700 -0.051 0.000 0.750 185 E HN 0.738 nan 8.360 nan 0.000 0.452 186 E N 0.820 121.044 120.200 0.040 0.000 2.150 186 E HA -0.195 4.155 4.350 0.001 0.000 0.193 186 E C 2.013 178.717 176.600 0.174 0.000 0.985 186 E CA 0.790 57.267 56.400 0.129 0.000 0.814 186 E CB 0.071 29.897 29.700 0.209 0.000 0.752 186 E HN 0.238 nan 8.360 nan 0.000 0.466 187 E N 1.186 121.418 120.200 0.052 0.000 2.047 187 E HA -0.234 4.116 4.350 0.001 0.000 0.191 187 E C 2.055 178.664 176.600 0.015 0.000 0.987 187 E CA 1.018 57.397 56.400 -0.035 0.000 0.799 187 E CB 0.088 29.601 29.700 -0.312 0.000 0.752 187 E HN 0.014 nan 8.360 nan 0.000 0.449 188 K N 0.317 120.710 120.400 -0.011 0.000 2.063 188 K HA -0.172 4.148 4.320 0.001 0.000 0.208 188 K C 2.324 178.948 176.600 0.041 0.000 1.048 188 K CA 1.586 57.873 56.287 -0.001 0.000 0.928 188 K CB -0.281 32.203 32.500 -0.027 0.000 0.713 188 K HN 0.020 nan 8.250 nan 0.000 0.442 189 S N 0.653 116.391 115.700 0.063 0.000 2.359 189 S HA -0.166 4.304 4.470 0.001 0.000 0.224 189 S C 1.947 176.631 174.600 0.141 0.000 1.035 189 S CA 1.311 59.584 58.200 0.122 0.000 1.018 189 S CB -0.354 62.935 63.200 0.149 0.000 0.876 189 S HN 0.388 nan 8.310 nan 0.000 0.448 190 L N 1.779 123.090 121.223 0.147 0.000 2.083 190 L HA 0.084 4.425 4.340 0.001 0.000 0.209 190 L C 2.459 179.396 176.870 0.112 0.000 1.083 190 L CA 1.710 56.639 54.840 0.148 0.000 0.752 190 L CB -0.713 41.473 42.059 0.211 0.000 0.899 190 L HN 0.249 nan 8.230 nan 0.000 0.433 191 R N -0.823 119.732 120.500 0.092 0.000 2.075 191 R HA -0.071 4.269 4.340 0.001 0.000 0.232 191 R C 2.204 178.542 176.300 0.062 0.000 1.126 191 R CA 1.116 57.255 56.100 0.065 0.000 0.963 191 R CB -0.893 29.431 30.300 0.039 0.000 0.858 191 R HN 0.561 nan 8.270 nan 0.000 0.435 192 G N 0.582 109.425 108.800 0.072 0.000 2.422 192 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 192 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 192 G C 1.512 176.460 174.900 0.079 0.000 1.146 192 G CA 0.783 45.929 45.100 0.076 0.000 0.769 192 G HN 0.406 nan 8.290 nan 0.000 0.547 193 A N 1.169 124.043 122.820 0.090 0.000 1.898 193 A HA 0.330 4.650 4.320 0.001 0.000 0.216 193 A C 2.812 180.432 177.584 0.061 0.000 1.181 193 A CA 2.114 54.198 52.037 0.078 0.000 0.620 193 A CB -0.772 18.281 19.000 0.088 0.000 0.819 193 A HN 0.740 nan 8.150 nan 0.000 0.442 194 A N -0.135 122.722 122.820 0.062 0.000 1.933 194 A HA -0.155 4.165 4.320 0.001 0.000 0.218 194 A C 2.234 179.844 177.584 0.044 0.000 1.175 194 A CA 1.493 53.561 52.037 0.052 0.000 0.628 194 A CB -0.441 18.591 19.000 0.054 0.000 0.814 194 A HN 0.553 nan 8.150 nan 0.000 0.444 195 R N -0.599 119.926 120.500 0.043 0.000 2.092 195 R HA -0.016 4.324 4.340 0.001 0.000 0.231 195 R C 2.383 178.702 176.300 0.032 0.000 1.119 195 R CA 1.074 57.194 56.100 0.034 0.000 0.970 195 R CB -0.388 29.932 30.300 0.033 0.000 0.864 195 R HN 0.501 nan 8.270 nan 0.000 0.440 196 A N 0.847 123.690 122.820 0.038 0.000 1.968 196 A HA -0.156 4.164 4.320 0.001 0.000 0.217 196 A C 2.103 179.706 177.584 0.031 0.000 1.169 196 A CA 0.840 52.898 52.037 0.034 0.000 0.638 196 A CB -0.277 18.746 19.000 0.039 0.000 0.812 196 A HN 0.164 nan 8.150 nan 0.000 0.446 197 Q N 0.314 120.136 119.800 0.036 0.000 2.084 197 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 197 Q C 2.098 178.116 176.000 0.030 0.000 0.978 197 Q CA 2.077 57.902 55.803 0.036 0.000 0.844 197 Q CB -0.428 28.336 28.738 0.043 0.000 0.898 197 Q HN 0.413 nan 8.270 nan 0.000 0.426 198 V N 0.966 120.895 119.914 0.026 0.000 2.358 198 V HA -0.240 3.880 4.120 0.001 0.000 0.246 198 V C 2.504 178.599 176.094 0.002 0.000 1.047 198 V CA 2.096 64.406 62.300 0.016 0.000 1.035 198 V CB -0.483 31.350 31.823 0.016 0.000 0.658 198 V HN 0.319 nan 8.190 nan 0.000 0.452 199 R N 0.491 120.994 120.500 0.005 0.000 2.073 199 R HA -0.095 4.245 4.340 0.001 0.000 0.229 199 R C 2.403 178.697 176.300 -0.009 0.000 1.120 199 R CA 1.848 57.946 56.100 -0.004 0.000 0.967 199 R CB -0.617 29.686 30.300 0.006 0.000 0.862 199 R HN 0.710 nan 8.270 nan 0.000 0.436 200 T N -3.592 110.966 114.554 0.007 0.000 3.051 200 T HA 0.166 4.516 4.350 0.001 0.000 0.255 200 T C 1.527 176.246 174.700 0.031 0.000 1.085 200 T CA 0.545 62.655 62.100 0.018 0.000 1.109 200 T CB 0.562 69.451 68.868 0.034 0.000 0.921 200 T HN 0.381 nan 8.240 nan 0.000 0.488 201 G N 1.408 110.224 108.800 0.025 0.000 2.148 201 G HA2 -0.211 3.749 3.960 0.001 0.000 0.254 201 G HA3 -0.211 3.749 3.960 0.001 0.000 0.254 201 G C -0.045 174.902 174.900 0.077 0.000 0.981 201 G CA 0.382 45.511 45.100 0.049 0.000 0.670 201 G HN 0.643 nan 8.290 nan 0.000 0.528 202 L N 0.333 121.595 121.223 0.064 0.000 2.439 202 L HA 0.457 4.798 4.340 0.001 0.000 0.259 202 L C -1.619 175.266 176.870 0.026 0.000 1.129 202 L CA -2.322 52.556 54.840 0.062 0.000 0.803 202 L CB 0.799 42.901 42.059 0.072 0.000 1.161 202 L HN -0.117 nan 8.230 nan 0.000 0.462 203 P HA 0.130 nan 4.420 nan 0.000 0.270 203 P C -0.929 176.351 177.300 -0.034 0.000 1.223 203 P CA -0.251 62.812 63.100 -0.062 0.000 0.785 203 P CB 0.731 32.244 31.700 -0.311 0.000 0.923 207 H N 5.058 124.139 119.070 0.018 0.000 2.767 207 H HA 0.709 5.265 4.556 0.001 0.000 0.316 207 H C -0.952 174.372 175.328 -0.007 0.000 1.059 207 H CA 0.079 56.155 56.048 0.047 0.000 1.461 207 H CB 0.806 30.718 29.762 0.250 0.000 1.475 207 H HN 0.592 nan 8.280 nan 0.000 0.531 208 L N 7.149 128.118 121.223 -0.423 0.000 2.333 208 L HA 0.420 4.760 4.340 0.001 0.000 0.269 208 L C -2.167 174.525 176.870 -0.297 0.000 1.010 208 L CA -2.403 52.277 54.840 -0.265 0.000 0.818 208 L CB 2.400 44.341 42.059 -0.196 0.000 1.306 208 L HN 0.706 nan 8.230 nan 0.000 0.430 209 P HA 0.079 nan 4.420 nan 0.000 0.266 209 P C 0.762 178.160 177.300 0.163 0.000 1.586 209 P CA -0.170 62.995 63.100 0.108 0.000 1.088 209 P CB 0.976 32.745 31.700 0.115 0.000 1.584 210 G N 2.222 111.025 108.800 0.005 0.000 2.517 210 G HA2 -0.227 3.733 3.960 0.001 0.000 0.222 210 G HA3 -0.227 3.733 3.960 0.001 0.000 0.222 210 G C 0.765 175.492 174.900 -0.288 0.000 1.109 210 G CA 0.116 45.071 45.100 -0.242 0.000 0.746 210 G HN 0.501 nan 8.290 nan 0.000 0.576 211 W N -0.749 120.566 121.300 0.024 0.000 3.353 211 W HA 0.458 5.118 4.660 0.001 0.000 0.304 211 W C -0.070 176.246 176.519 -0.339 0.000 1.273 211 W CA -0.574 56.694 57.345 -0.128 0.000 1.773 211 W CB -0.240 29.131 29.460 -0.148 0.000 1.095 211 W HN -0.003 nan 8.180 nan 0.000 0.676 212 F N 0.030 120.012 119.950 0.053 0.000 2.671 212 F HA 0.498 5.025 4.527 0.000 0.000 0.373 212 F C 1.056 176.773 175.800 -0.139 0.000 1.122 212 F CA -0.950 57.039 58.000 -0.019 0.000 1.082 212 F CB 0.790 39.800 39.000 0.018 0.000 1.399 212 F HN -0.492 nan 8.300 nan 0.000 0.509 213 R N 1.783 122.327 120.500 0.074 0.000 2.738 213 R HA 0.327 4.668 4.340 0.001 0.000 0.280 213 R C -0.407 175.978 176.300 0.141 0.000 1.456 213 R CA 0.112 56.135 56.100 -0.129 0.000 1.612 213 R CB 0.084 30.126 30.300 -0.430 0.000 1.286 213 R HN 0.605 nan 8.270 nan 0.000 0.660 214 L N -0.104 121.208 121.223 0.147 0.000 2.607 214 L HA 0.217 4.558 4.340 0.001 0.000 0.228 214 L C 2.155 179.049 176.870 0.039 0.000 1.123 214 L CA 0.239 55.120 54.840 0.069 0.000 0.890 214 L CB -0.026 41.978 42.059 -0.091 0.000 1.103 214 L HN 0.272 nan 8.230 nan 0.000 0.468 215 A N 0.176 123.049 122.820 0.089 0.000 1.903 215 A HA -0.275 4.045 4.320 0.001 0.000 0.219 215 A C 2.135 179.615 177.584 -0.174 0.000 1.191 215 A CA 1.789 53.748 52.037 -0.130 0.000 0.638 215 A CB -0.694 18.084 19.000 -0.370 0.000 0.823 215 A HN 0.418 nan 8.150 nan 0.000 0.451 216 H N -0.687 118.379 119.070 -0.007 0.000 2.389 216 H HA -0.028 4.528 4.556 0.000 0.000 0.299 216 H C 2.371 177.713 175.328 0.022 0.000 1.081 216 H CA 1.643 57.683 56.048 -0.014 0.000 1.345 216 H CB -0.127 29.645 29.762 0.017 0.000 1.393 216 H HN 0.527 nan 8.280 nan 0.000 0.520 217 R N -0.047 120.555 120.500 0.170 0.000 2.075 217 R HA -0.071 4.269 4.340 0.001 0.000 0.232 217 R C 2.502 178.896 176.300 0.157 0.000 1.126 217 R CA 0.969 57.174 56.100 0.176 0.000 0.963 217 R CB -0.209 30.227 30.300 0.227 0.000 0.858 217 R HN 0.045 nan 8.270 nan 0.000 0.435 218 V N 1.610 121.552 119.914 0.046 0.000 2.295 218 V HA -0.239 3.881 4.120 0.001 0.000 0.246 218 V C 2.292 178.405 176.094 0.032 0.000 1.049 218 V CA 1.714 64.018 62.300 0.006 0.000 1.024 218 V CB -0.387 31.365 31.823 -0.119 0.000 0.648 218 V HN 0.301 nan 8.190 nan 0.000 0.447 219 L N -0.373 120.848 121.223 -0.004 0.000 2.131 219 L HA -0.175 4.166 4.340 0.001 0.000 0.210 219 L C 2.351 179.246 176.870 0.040 0.000 1.092 219 L CA 1.404 56.243 54.840 -0.002 0.000 0.759 219 L CB -0.816 41.220 42.059 -0.039 0.000 0.903 219 L HN 0.351 nan 8.230 nan 0.000 0.435 220 D N 0.321 120.764 120.400 0.071 0.000 2.104 220 D HA -0.211 4.429 4.640 0.001 0.000 0.194 220 D C 2.176 178.516 176.300 0.067 0.000 0.994 220 D CA 1.186 55.228 54.000 0.070 0.000 0.830 220 D CB -0.146 40.704 40.800 0.084 0.000 0.959 220 D HN 0.250 nan 8.370 nan 0.000 0.452 221 L N 0.298 121.577 121.223 0.093 0.000 2.027 221 L HA -0.148 4.193 4.340 0.001 0.000 0.206 221 L C 2.251 179.163 176.870 0.070 0.000 1.074 221 L CA 0.908 55.803 54.840 0.092 0.000 0.745 221 L CB -0.116 42.035 42.059 0.153 0.000 0.898 221 L HN -0.126 nan 8.230 nan 0.000 0.433 222 V N 0.288 120.241 119.914 0.066 0.000 2.332 222 V HA -0.337 3.783 4.120 0.001 0.000 0.248 222 V C 2.495 178.612 176.094 0.038 0.000 1.055 222 V CA 2.280 64.609 62.300 0.049 0.000 1.038 222 V CB -0.600 31.244 31.823 0.035 0.000 0.651 222 V HN 0.593 nan 8.190 nan 0.000 0.450 223 E N 0.487 120.707 120.200 0.034 0.000 2.072 223 E HA -0.265 4.085 4.350 0.001 0.000 0.191 223 E C 2.227 178.843 176.600 0.027 0.000 0.985 223 E CA 1.480 57.896 56.400 0.027 0.000 0.801 223 E CB -0.127 29.587 29.700 0.023 0.000 0.750 223 E HN 0.866 nan 8.360 nan 0.000 0.452 224 E N -0.061 120.157 120.200 0.030 0.000 2.268 224 E HA -0.171 4.179 4.350 0.001 0.000 0.195 224 E C 1.379 177.993 176.600 0.024 0.000 0.995 224 E CA 0.744 57.158 56.400 0.025 0.000 0.836 224 E CB -0.029 29.685 29.700 0.024 0.000 0.763 224 E HN 0.167 nan 8.360 nan 0.000 0.491 225 E N 0.386 120.604 120.200 0.029 0.000 2.502 225 E HA 0.030 4.380 4.350 0.001 0.000 0.194 225 E C 1.068 177.683 176.600 0.026 0.000 1.062 225 E CA 0.646 57.063 56.400 0.028 0.000 0.867 225 E CB 0.567 30.288 29.700 0.036 0.000 0.888 225 E HN 0.547 nan 8.360 nan 0.000 0.510 226 G N 0.960 109.775 108.800 0.025 0.000 2.159 226 G HA2 -0.317 3.643 3.960 0.001 0.000 0.256 226 G HA3 -0.317 3.643 3.960 0.001 0.000 0.256 226 G C 0.573 175.490 174.900 0.028 0.000 0.977 226 G CA 0.327 45.441 45.100 0.023 0.000 0.652 226 G HN 0.528 nan 8.290 nan 0.000 0.531 227 A N -0.318 122.521 122.820 0.033 0.000 2.313 227 A HA 0.539 4.859 4.320 0.001 0.000 0.261 227 A C 0.343 177.954 177.584 0.045 0.000 1.090 227 A CA 0.342 52.404 52.037 0.040 0.000 0.807 227 A CB 0.407 19.432 19.000 0.043 0.000 1.055 227 A HN 0.308 nan 8.150 nan 0.000 0.492 228 D N 1.237 121.676 120.400 0.065 0.000 2.365 228 D HA 0.243 4.884 4.640 0.001 0.000 0.237 228 D C 1.077 177.417 176.300 0.066 0.000 1.190 228 D CA -0.002 54.050 54.000 0.087 0.000 0.867 228 D CB 0.425 41.323 40.800 0.163 0.000 1.050 228 D HN 0.436 nan 8.370 nan 0.000 0.491 229 L N 3.348 124.581 121.223 0.016 0.000 2.191 229 L HA -0.085 4.255 4.340 0.001 0.000 0.212 229 L C 2.202 179.019 176.870 -0.089 0.000 1.103 229 L CA 0.721 55.544 54.840 -0.030 0.000 0.769 229 L CB -0.128 41.901 42.059 -0.050 0.000 0.908 229 L HN 0.273 nan 8.230 nan 0.000 0.438 230 R N -0.856 119.570 120.500 -0.123 0.000 2.339 230 R HA -0.028 4.312 4.340 0.001 0.000 0.199 230 R C 0.390 176.378 176.300 -0.520 0.000 1.018 230 R CA 0.495 56.397 56.100 -0.331 0.000 1.036 230 R CB -0.028 30.084 30.300 -0.313 0.000 0.899 230 R HN 0.471 nan 8.270 nan 0.000 0.473 231 H N -0.846 118.275 119.070 0.085 0.000 2.637 231 H HA 0.195 4.752 4.556 0.000 0.000 0.245 231 H C -0.470 174.916 175.328 0.097 0.000 1.190 231 H CA -0.116 56.025 56.048 0.155 0.000 0.934 231 H CB 1.131 30.938 29.762 0.076 0.000 1.950 231 H HN -0.113 nan 8.280 nan 0.000 0.614 232 T N 1.771 116.412 114.554 0.145 0.000 2.779 232 T HA 0.381 4.732 4.350 0.001 0.000 0.280 232 T C 0.237 175.007 174.700 0.117 0.000 0.987 232 T CA -0.444 61.704 62.100 0.080 0.000 0.966 232 T CB 2.381 71.261 68.868 0.021 0.000 0.933 232 T HN -0.085 nan 8.240 nan 0.000 0.442 233 V N 5.093 125.036 119.914 0.048 0.000 2.398 233 V HA 0.425 4.546 4.120 0.001 0.000 0.286 233 V C -0.175 175.883 176.094 -0.060 0.000 1.026 233 V CA -0.841 61.474 62.300 0.025 0.000 0.868 233 V CB 1.361 33.140 31.823 -0.073 0.000 0.982 233 V HN 0.735 nan 8.190 nan 0.000 0.443 234 L N 4.701 125.863 121.223 -0.103 0.000 2.255 234 L HA 0.405 4.745 4.340 0.001 0.000 0.289 234 L C 0.026 176.735 176.870 -0.269 0.000 1.046 234 L CA -0.159 54.567 54.840 -0.190 0.000 0.816 234 L CB 0.896 42.814 42.059 -0.236 0.000 1.197 234 L HN 0.655 nan 8.230 nan 0.000 0.427 235 C N 2.437 121.533 119.300 -0.340 0.000 2.580 235 C HA 0.398 4.858 4.460 0.001 0.000 0.371 235 C C 0.496 175.098 174.990 -0.646 0.000 1.308 235 C CA -0.413 58.247 59.018 -0.597 0.000 2.428 235 C CB -0.106 27.091 27.740 -0.905 0.000 2.529 235 C HN 0.836 nan 8.230 nan 0.000 0.657 239 P HA -0.048 nan 4.420 nan 0.000 0.221 239 P C 0.952 178.101 177.300 -0.252 0.000 1.145 239 P CA 1.580 64.410 63.100 -0.449 0.000 0.795 239 P CB -0.058 30.819 31.700 -1.371 0.000 0.775 240 S N -2.119 113.484 115.700 -0.160 0.000 2.583 240 S HA 0.070 4.541 4.470 0.001 0.000 0.239 240 S C 0.617 175.198 174.600 -0.032 0.000 0.966 240 S CA -0.733 57.393 58.200 -0.124 0.000 0.973 240 S CB -1.558 61.630 63.200 -0.020 0.000 0.794 240 S HN 0.341 nan 8.310 nan 0.000 0.463 244 P HA -0.133 nan 4.420 nan 0.000 0.216 244 P C 1.603 178.932 177.300 0.049 0.000 1.150 244 P CA 0.516 63.667 63.100 0.085 0.000 0.837 244 P CB 0.663 32.414 31.700 0.085 0.000 0.786 245 V N -0.586 119.357 119.914 0.049 0.000 2.295 245 V HA -0.252 3.868 4.120 0.001 0.000 0.246 245 V C 2.690 178.834 176.094 0.082 0.000 1.049 245 V CA 1.879 64.199 62.300 0.033 0.000 1.024 245 V CB -1.576 30.269 31.823 0.038 0.000 0.648 245 V HN -0.009 nan 8.190 nan 0.000 0.447 246 Y N 1.186 121.481 120.300 -0.009 0.000 2.097 246 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 246 Y C 2.671 178.538 175.900 -0.054 0.000 1.152 246 Y CA 2.099 60.204 58.100 0.008 0.000 1.136 246 Y CB -0.379 38.072 38.460 -0.015 0.000 0.975 246 Y HN 0.300 nan 8.280 nan 0.000 0.498 247 Q N -0.226 119.560 119.800 -0.024 0.000 2.084 247 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 247 Q C 2.535 178.392 176.000 -0.240 0.000 0.978 247 Q CA 1.392 57.091 55.803 -0.174 0.000 0.844 247 Q CB -0.435 28.321 28.738 0.031 0.000 0.898 247 Q HN 0.614 nan 8.270 nan 0.000 0.426 248 A N 1.275 123.986 122.820 -0.182 0.000 1.930 248 A HA -0.171 4.149 4.320 0.001 0.000 0.217 248 A C 2.353 179.661 177.584 -0.461 0.000 1.175 248 A CA 1.887 53.711 52.037 -0.354 0.000 0.627 248 A CB -0.926 17.970 19.000 -0.172 0.000 0.815 248 A HN 0.541 nan 8.150 nan 0.000 0.443 249 T N -1.501 112.918 114.554 -0.224 0.000 2.867 249 T HA -0.027 4.324 4.350 0.001 0.000 0.268 249 T C 1.812 176.419 174.700 -0.155 0.000 1.057 249 T CA 1.308 63.334 62.100 -0.123 0.000 1.136 249 T CB -0.507 68.392 68.868 0.051 0.000 0.874 249 T HN 0.288 nan 8.240 nan 0.000 0.466 250 L N 0.961 121.990 121.223 -0.323 0.000 2.056 250 L HA 0.053 4.393 4.340 0.001 0.000 0.207 250 L C 3.345 179.990 176.870 -0.374 0.000 1.078 250 L CA 1.252 55.822 54.840 -0.449 0.000 0.749 250 L CB -0.780 40.883 42.059 -0.661 0.000 0.901 250 L HN 0.371 nan 8.230 nan 0.000 0.433 251 A N -0.440 122.106 122.820 -0.457 0.000 1.933 251 A HA -0.286 4.035 4.320 0.001 0.000 0.218 251 A C 2.199 179.530 177.584 -0.422 0.000 1.175 251 A CA 1.861 53.614 52.037 -0.473 0.000 0.628 251 A CB -0.526 18.084 19.000 -0.649 0.000 0.814 251 A HN 0.407 nan 8.150 nan 0.000 0.444 252 Q N 0.231 119.730 119.800 -0.501 0.000 2.124 252 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 252 Q C 1.998 177.947 176.000 -0.086 0.000 0.977 252 Q CA 1.829 57.538 55.803 -0.158 0.000 0.850 252 Q CB -0.363 28.323 28.738 -0.086 0.000 0.901 252 Q HN 0.665 nan 8.270 nan 0.000 0.429 253 R N -1.475 118.954 120.500 -0.118 0.000 2.285 253 R HA 0.028 4.368 4.340 0.001 0.000 0.213 253 R C 1.151 177.385 176.300 -0.109 0.000 1.068 253 R CA 0.777 56.829 56.100 -0.080 0.000 1.004 253 R CB 0.025 30.290 30.300 -0.057 0.000 0.873 253 R HN 0.510 nan 8.270 nan 0.000 0.467 254 G N -0.511 108.192 108.800 -0.162 0.000 2.253 254 G HA2 -0.239 3.721 3.960 0.001 0.000 0.209 254 G HA3 -0.239 3.721 3.960 0.001 0.000 0.209 254 G C 0.230 174.936 174.900 -0.324 0.000 0.997 254 G CA -0.188 44.784 45.100 -0.213 0.000 0.640 254 G HN 0.512 nan 8.290 nan 0.000 0.496 255 A N 0.164 122.820 122.820 -0.274 0.000 2.366 255 A HA 0.685 5.005 4.320 0.001 0.000 0.249 255 A C -0.001 177.387 177.584 -0.327 0.000 1.084 255 A CA -0.005 51.876 52.037 -0.261 0.000 0.794 255 A CB 0.169 19.057 19.000 -0.187 0.000 1.034 255 A HN 0.614 nan 8.150 nan 0.000 0.491 256 F N 0.041 119.900 119.950 -0.151 0.000 2.399 256 F HA 0.384 4.912 4.527 0.001 0.000 0.342 256 F C 0.426 176.126 175.800 -0.166 0.000 1.106 256 F CA 0.161 58.084 58.000 -0.128 0.000 1.196 256 F CB 0.980 39.911 39.000 -0.115 0.000 1.163 256 F HN 0.266 nan 8.300 nan 0.000 0.547 257 L N 3.143 124.389 121.223 0.038 0.000 2.277 257 L HA 0.333 4.674 4.340 0.001 0.000 0.284 257 L C -0.216 176.576 176.870 -0.130 0.000 1.028 257 L CA -0.427 54.329 54.840 -0.140 0.000 0.835 257 L CB 1.178 43.158 42.059 -0.133 0.000 1.215 257 L HN 0.620 nan 8.230 nan 0.000 0.425 258 E N 3.616 123.670 120.200 -0.244 0.000 2.081 258 E HA 0.245 4.595 4.350 0.001 0.000 0.281 258 E C -1.064 175.333 176.600 -0.337 0.000 0.986 258 E CA -0.655 55.631 56.400 -0.191 0.000 0.796 258 E CB 0.657 30.260 29.700 -0.162 0.000 1.085 258 E HN 0.352 nan 8.360 nan 0.000 0.398 259 F N 4.970 124.863 119.950 -0.094 0.000 2.541 259 F HA 0.155 4.682 4.527 0.000 0.000 0.351 259 F C 0.134 175.840 175.800 -0.157 0.000 1.209 259 F CA -0.651 57.276 58.000 -0.122 0.000 1.277 259 F CB -0.037 38.902 39.000 -0.102 0.000 1.632 259 F HN 0.442 nan 8.300 nan 0.000 0.619 266 F N 1.518 121.390 119.950 -0.131 0.000 2.485 266 F HA 0.486 5.013 4.527 0.001 0.000 0.327 266 F C 0.567 176.216 175.800 -0.252 0.000 1.203 266 F CA -0.785 57.049 58.000 -0.277 0.000 1.295 266 F CB 0.098 38.744 39.000 -0.590 0.000 1.191 266 F HN -0.125 nan 8.300 nan 0.000 0.588 267 F N 1.876 121.734 119.950 -0.153 0.000 2.375 267 F HA 0.405 4.932 4.527 0.000 0.000 0.361 267 F C -1.239 174.419 175.800 -0.236 0.000 1.117 267 F CA -1.539 56.372 58.000 -0.150 0.000 1.037 267 F CB 0.100 39.059 39.000 -0.068 0.000 1.192 267 F HN 0.220 nan 8.300 nan 0.000 0.452 268 Y N 6.318 126.266 120.300 -0.586 0.000 2.616 268 Y HA 0.370 4.920 4.550 0.000 0.000 0.350 268 Y C 1.355 176.795 175.900 -0.767 0.000 1.119 268 Y CA 0.093 57.904 58.100 -0.483 0.000 1.467 268 Y CB 0.404 38.676 38.460 -0.313 0.000 1.287 268 Y HN 0.804 nan 8.280 nan 0.000 0.504 269 A N 2.215 124.750 122.820 -0.475 0.000 1.892 269 A HA -0.331 3.989 4.320 0.001 0.000 0.218 269 A C 1.967 179.457 177.584 -0.157 0.000 1.188 269 A CA 2.284 54.130 52.037 -0.318 0.000 0.631 269 A CB -0.710 18.279 19.000 -0.019 0.000 0.822 269 A HN 0.850 nan 8.150 nan 0.000 0.447 270 D N -1.306 119.069 120.400 -0.043 0.000 2.133 270 D HA -0.230 4.410 4.640 0.001 0.000 0.195 270 D C 1.707 177.978 176.300 -0.048 0.000 0.997 270 D CA 1.609 55.602 54.000 -0.011 0.000 0.840 270 D CB -0.240 40.598 40.800 0.064 0.000 0.947 270 D HN 0.404 nan 8.370 nan 0.000 0.452 271 Q N -0.602 119.138 119.800 -0.100 0.000 2.356 271 Q HA 0.179 4.519 4.340 0.001 0.000 0.205 271 Q C 1.404 177.285 176.000 -0.198 0.000 0.901 271 Q CA 0.761 56.488 55.803 -0.127 0.000 0.938 271 Q CB 0.977 29.618 28.738 -0.162 0.000 1.081 271 Q HN 0.543 nan 8.270 nan 0.000 0.517 272 G N 1.560 110.181 108.800 -0.298 0.000 2.221 272 G HA2 -0.245 3.715 3.960 0.001 0.000 0.265 272 G HA3 -0.245 3.715 3.960 0.001 0.000 0.265 272 G C 0.236 174.984 174.900 -0.254 0.000 1.041 272 G CA 0.571 45.533 45.100 -0.230 0.000 0.807 272 G HN 0.308 nan 8.290 nan 0.000 0.502 273 V N -3.398 116.172 119.914 -0.574 0.000 2.815 273 V HA 0.934 5.054 4.120 0.001 0.000 0.314 273 V C -0.327 175.558 176.094 -0.348 0.000 1.064 273 V CA -1.257 60.653 62.300 -0.650 0.000 0.952 273 V CB 2.168 32.976 31.823 -1.691 0.000 1.020 273 V HN 0.526 nan 8.190 nan 0.000 0.439 274 Q N 2.025 121.888 119.800 0.105 0.000 2.333 274 Q HA 0.543 4.883 4.340 0.001 0.000 0.267 274 Q C -0.902 175.462 176.000 0.606 0.000 1.012 274 Q CA -0.213 55.834 55.803 0.406 0.000 0.824 274 Q CB 1.525 30.502 28.738 0.399 0.000 1.290 274 Q HN 1.049 nan 8.270 nan 0.000 0.449 275 C N 6.881 126.474 119.300 0.488 0.000 2.637 275 C HA 0.447 4.907 4.460 0.001 0.000 0.418 275 C C -1.757 173.381 174.990 0.246 0.000 1.319 275 C CA -0.766 58.515 59.018 0.438 0.000 1.949 275 C CB -0.314 27.561 27.740 0.225 0.000 2.639 275 C HN 0.739 nan 8.230 nan 0.000 0.594 276 P HA 0.177 nan 4.420 nan 0.000 0.274 276 P C -0.346 176.948 177.300 -0.010 0.000 1.246 276 P CA 0.033 63.178 63.100 0.076 0.000 0.795 276 P CB 0.667 32.379 31.700 0.020 0.000 1.006 277 S N -0.127 115.545 115.700 -0.046 0.000 2.632 277 S HA 0.136 4.607 4.470 0.001 0.000 0.267 277 S C 0.833 175.409 174.600 -0.039 0.000 1.276 277 S CA -0.331 57.853 58.200 -0.026 0.000 0.998 277 S CB 0.242 63.442 63.200 0.000 0.000 0.953 277 S HN 0.314 nan 8.310 nan 0.000 0.547 278 D N 0.716 121.138 120.400 0.036 0.000 2.178 278 D HA -0.057 4.583 4.640 0.001 0.000 0.202 278 D C 1.208 177.590 176.300 0.137 0.000 0.974 278 D CA 1.093 55.163 54.000 0.117 0.000 0.841 278 D CB -0.327 40.645 40.800 0.286 0.000 0.953 278 D HN 0.603 nan 8.370 nan 0.000 0.478 279 D N 0.708 121.161 120.400 0.088 0.000 2.117 279 D HA -0.107 4.534 4.640 0.001 0.000 0.197 279 D C 1.912 178.198 176.300 -0.023 0.000 0.987 279 D CA 0.753 54.798 54.000 0.075 0.000 0.829 279 D CB -0.058 40.828 40.800 0.144 0.000 0.961 279 D HN 0.350 nan 8.370 nan 0.000 0.460 280 E N -0.085 120.061 120.200 -0.090 0.000 2.110 280 E HA -0.113 4.237 4.350 0.001 0.000 0.193 280 E C 2.219 178.664 176.600 -0.259 0.000 0.988 280 E CA 0.609 56.870 56.400 -0.232 0.000 0.804 280 E CB 0.148 29.522 29.700 -0.542 0.000 0.745 280 E HN 0.107 nan 8.360 nan 0.000 0.458 281 V N 1.225 121.008 119.914 -0.218 0.000 2.453 281 V HA -0.217 3.903 4.120 0.001 0.000 0.247 281 V C 2.279 178.257 176.094 -0.194 0.000 1.048 281 V CA 1.646 63.839 62.300 -0.178 0.000 1.049 281 V CB -0.566 31.170 31.823 -0.145 0.000 0.672 281 V HN 0.304 nan 8.190 nan 0.000 0.457 282 A N 0.020 122.757 122.820 -0.137 0.000 1.902 282 A HA -0.214 4.106 4.320 0.001 0.000 0.217 282 A C 2.391 179.771 177.584 -0.339 0.000 1.181 282 A CA 1.675 53.506 52.037 -0.343 0.000 0.623 282 A CB -0.470 17.997 19.000 -0.889 0.000 0.818 282 A HN 0.481 nan 8.150 nan 0.000 0.443 283 R N -0.620 119.752 120.500 -0.213 0.000 2.081 283 R HA -0.095 4.246 4.340 0.001 0.000 0.235 283 R C 2.502 178.793 176.300 -0.014 0.000 1.131 283 R CA 1.191 57.275 56.100 -0.027 0.000 0.960 283 R CB -0.479 29.859 30.300 0.064 0.000 0.856 283 R HN 0.524 nan 8.270 nan 0.000 0.436 284 A N 1.335 124.137 122.820 -0.030 0.000 1.902 284 A HA -0.152 4.168 4.320 0.001 0.000 0.217 284 A C 2.156 179.701 177.584 -0.066 0.000 1.181 284 A CA 1.237 53.283 52.037 0.016 0.000 0.623 284 A CB -0.486 18.559 19.000 0.076 0.000 0.818 284 A HN 0.181 nan 8.150 nan 0.000 0.443 285 I N -0.990 119.433 120.570 -0.245 0.000 2.226 285 I HA -0.238 3.932 4.170 0.001 0.000 0.245 285 I C 2.425 178.501 176.117 -0.069 0.000 1.100 285 I CA 1.182 62.346 61.300 -0.227 0.000 1.374 285 I CB -0.255 37.567 38.000 -0.296 0.000 1.057 285 I HN 0.362 nan 8.210 nan 0.000 0.413 286 L N 1.059 122.244 121.223 -0.064 0.000 2.046 286 L HA -0.109 4.231 4.340 0.001 0.000 0.208 286 L C 2.359 179.239 176.870 0.017 0.000 1.077 286 L CA 2.180 57.008 54.840 -0.019 0.000 0.747 286 L CB -1.158 40.901 42.059 0.000 0.000 0.896 286 L HN 0.202 nan 8.230 nan 0.000 0.432 287 G N -0.630 108.202 108.800 0.054 0.000 2.421 287 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 287 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 287 G C 1.614 176.645 174.900 0.218 0.000 1.171 287 G CA 1.093 46.266 45.100 0.122 0.000 0.775 287 G HN 0.424 nan 8.290 nan 0.000 0.543 288 L N 0.717 122.069 121.223 0.215 0.000 2.046 288 L HA -0.070 4.270 4.340 0.001 0.000 0.208 288 L C 3.401 180.419 176.870 0.246 0.000 1.077 288 L CA 1.074 56.096 54.840 0.304 0.000 0.747 288 L CB -0.358 41.850 42.059 0.249 0.000 0.896 288 L HN 0.309 nan 8.230 nan 0.000 0.432 289 A N -0.326 122.563 122.820 0.115 0.000 1.930 289 A HA -0.215 4.105 4.320 0.001 0.000 0.217 289 A C 1.877 179.447 177.584 -0.023 0.000 1.175 289 A CA 1.858 53.921 52.037 0.043 0.000 0.627 289 A CB -0.476 18.532 19.000 0.014 0.000 0.815 289 A HN 0.340 nan 8.150 nan 0.000 0.443 290 D N -0.717 119.647 120.400 -0.059 0.000 2.218 290 D HA -0.098 4.542 4.640 0.001 0.000 0.204 290 D C 1.187 177.313 176.300 -0.290 0.000 0.976 290 D CA 0.976 54.865 54.000 -0.185 0.000 0.853 290 D CB -0.337 40.311 40.800 -0.254 0.000 0.939 290 D HN 0.569 nan 8.370 nan 0.000 0.481 291 H N -0.908 118.148 119.070 -0.023 0.000 2.526 291 H HA 0.286 4.842 4.556 0.000 0.000 0.274 291 H C 1.347 176.424 175.328 -0.418 0.000 0.999 291 H CA 0.745 56.735 56.048 -0.095 0.000 1.157 291 H CB 0.564 30.391 29.762 0.108 0.000 1.407 291 H HN 0.164 nan 8.280 nan 0.000 0.568 292 G N 0.863 109.504 108.800 -0.265 0.000 2.132 292 G HA2 -0.301 3.659 3.960 0.001 0.000 0.234 292 G HA3 -0.301 3.659 3.960 0.001 0.000 0.234 292 G C 0.011 174.642 174.900 -0.448 0.000 0.989 292 G CA -0.034 44.848 45.100 -0.364 0.000 0.676 292 G HN 0.421 nan 8.290 nan 0.000 0.522 293 Y N -0.547 119.777 120.300 0.041 0.000 2.625 293 Y HA 0.473 5.023 4.550 0.001 0.000 0.285 293 Y C 2.092 178.006 175.900 0.024 0.000 1.168 293 Y CA -0.158 57.953 58.100 0.019 0.000 1.250 293 Y CB 0.078 38.554 38.460 0.027 0.000 1.130 293 Y HN 0.262 nan 8.280 nan 0.000 0.526 294 L N 1.366 122.649 121.223 0.101 0.000 2.079 294 L HA -0.229 4.111 4.340 0.001 0.000 0.210 294 L C 1.786 178.718 176.870 0.103 0.000 1.081 294 L CA 2.146 57.040 54.840 0.091 0.000 0.752 294 L CB -0.471 41.614 42.059 0.044 0.000 0.896 294 L HN 0.360 nan 8.230 nan 0.000 0.433 295 D N -2.174 118.275 120.400 0.081 0.000 2.371 295 D HA -0.119 4.521 4.640 0.001 0.000 0.234 295 D C 1.434 177.789 176.300 0.091 0.000 1.049 295 D CA 0.460 54.514 54.000 0.089 0.000 0.907 295 D CB -0.183 40.645 40.800 0.048 0.000 0.891 295 D HN 0.253 nan 8.370 nan 0.000 0.531 296 R N -0.112 120.437 120.500 0.081 0.000 2.437 296 R HA 0.338 4.679 4.340 0.001 0.000 0.257 296 R C 0.189 176.636 176.300 0.244 0.000 0.927 296 R CA -0.307 55.791 56.100 -0.002 0.000 1.078 296 R CB 0.591 30.822 30.300 -0.116 0.000 1.161 296 R HN 0.300 nan 8.270 nan 0.000 0.529 297 I N 2.292 123.015 120.570 0.254 0.000 2.342 297 I HA 0.258 4.429 4.170 0.001 0.000 0.291 297 I C -0.050 176.213 176.117 0.242 0.000 1.010 297 I CA -0.329 61.135 61.300 0.273 0.000 1.308 297 I CB 0.967 39.105 38.000 0.230 0.000 1.400 297 I HN -0.274 nan 8.210 nan 0.000 0.488 298 L N 7.032 128.388 121.223 0.223 0.000 2.354 298 L HA 0.660 5.000 4.340 0.001 0.000 0.269 298 L C -0.723 176.226 176.870 0.132 0.000 1.005 298 L CA -0.769 54.140 54.840 0.115 0.000 0.819 298 L CB 2.083 44.147 42.059 0.009 0.000 1.311 298 L HN 0.428 nan 8.230 nan 0.000 0.423 299 L N 1.043 122.310 121.223 0.073 0.000 2.370 299 L HA 0.810 5.150 4.340 0.001 0.000 0.266 299 L C -0.275 176.581 176.870 -0.024 0.000 1.002 299 L CA -0.339 54.525 54.840 0.040 0.000 0.818 299 L CB 2.071 44.166 42.059 0.061 0.000 1.325 299 L HN 0.621 nan 8.230 nan 0.000 0.418 300 S N -1.542 114.103 115.700 -0.092 0.000 2.656 300 S HA 0.372 4.842 4.470 0.001 0.000 0.265 300 S C -0.576 173.930 174.600 -0.156 0.000 1.132 300 S CA -0.483 57.661 58.200 -0.093 0.000 0.819 300 S CB 0.941 64.168 63.200 0.045 0.000 1.119 300 S HN 0.776 nan 8.310 nan 0.000 0.476 301 H N 0.603 119.702 119.070 0.048 0.000 2.729 301 H HA 0.371 4.928 4.556 0.001 0.000 0.263 301 H C 0.059 175.437 175.328 0.084 0.000 0.961 301 H CA 0.538 56.610 56.048 0.041 0.000 1.217 301 H CB 0.140 29.923 29.762 0.036 0.000 1.447 301 H HN 0.600 nan 8.280 nan 0.000 0.496 302 D N 0.727 121.294 120.400 0.279 0.000 2.699 302 D HA -0.170 4.470 4.640 0.001 0.000 0.239 302 D C -0.774 175.826 176.300 0.501 0.000 1.136 302 D CA 0.161 54.372 54.000 0.352 0.000 0.668 302 D CB -1.419 39.483 40.800 0.169 0.000 1.060 302 D HN 0.105 nan 8.370 nan 0.000 0.429 303 V N 1.442 121.582 119.914 0.376 0.000 2.509 303 V HA 0.092 4.212 4.120 0.001 0.000 0.297 303 V C 1.373 177.769 176.094 0.503 0.000 1.014 303 V CA 1.487 63.938 62.300 0.253 0.000 1.127 303 V CB -0.126 31.646 31.823 -0.085 0.000 0.925 303 V HN 0.398 nan 8.190 nan 0.000 0.480 304 F N 4.307 124.375 119.950 0.197 0.000 3.031 304 F HA 0.569 5.096 4.527 0.001 0.000 0.365 304 F C -0.209 175.636 175.800 0.076 0.000 1.128 304 F CA -0.463 57.629 58.000 0.152 0.000 1.068 304 F CB 0.166 39.228 39.000 0.103 0.000 1.280 304 F HN 0.262 nan 8.300 nan 0.000 0.529 305 V N -1.467 118.173 119.914 -0.457 0.000 3.078 305 V HA 0.537 4.657 4.120 0.001 0.000 0.311 305 V C 0.042 175.973 176.094 -0.272 0.000 1.138 305 V CA -1.578 60.458 62.300 -0.439 0.000 1.007 305 V CB 1.629 33.035 31.823 -0.695 0.000 1.045 305 V HN 0.162 nan 8.190 nan 0.000 0.432 310 T N -2.068 112.469 114.554 -0.029 0.000 2.833 310 T HA -0.210 4.141 4.350 0.001 0.000 0.269 310 T C 1.652 176.330 174.700 -0.037 0.000 1.054 310 T CA 1.577 63.673 62.100 -0.007 0.000 1.135 310 T CB -0.157 68.725 68.868 0.024 0.000 0.869 310 T HN 0.655 nan 8.240 nan 0.000 0.466 311 R N 0.736 121.174 120.500 -0.103 0.000 2.139 311 R HA -0.093 4.247 4.340 0.001 0.000 0.243 311 R C 0.995 177.069 176.300 -0.376 0.000 1.145 311 R CA 1.474 57.410 56.100 -0.273 0.000 0.976 311 R CB -1.058 28.986 30.300 -0.427 0.000 0.866 311 R HN 0.614 nan 8.270 nan 0.000 0.449 312 Y N -1.001 119.298 120.300 -0.003 0.000 2.571 312 Y HA 0.368 4.919 4.550 0.000 0.000 0.275 312 Y C 1.287 177.181 175.900 -0.011 0.000 1.179 312 Y CA 0.031 58.128 58.100 -0.005 0.000 1.242 312 Y CB 0.783 39.228 38.460 -0.023 0.000 1.126 312 Y HN 0.322 nan 8.280 nan 0.000 0.524 313 G N -0.670 108.178 108.800 0.080 0.000 2.175 313 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 313 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 313 G C 0.755 175.677 174.900 0.037 0.000 0.982 313 G CA -0.125 45.008 45.100 0.054 0.000 0.641 313 G HN 0.735 nan 8.290 nan 0.000 0.527 314 G N -0.602 108.219 108.800 0.035 0.000 2.525 314 G HA2 0.492 4.452 3.960 0.001 0.000 0.287 314 G HA3 0.492 4.452 3.960 0.001 0.000 0.287 314 G C 0.695 175.556 174.900 -0.064 0.000 1.350 314 G CA 0.221 45.315 45.100 -0.011 0.000 1.039 314 G HN 0.305 nan 8.290 nan 0.000 0.513 315 N N -0.560 118.047 118.700 -0.155 0.000 2.415 315 N HA 0.265 5.005 4.740 0.001 0.000 0.176 315 N C 1.251 176.730 175.510 -0.051 0.000 1.042 315 N CA 0.539 53.491 53.050 -0.162 0.000 0.902 315 N CB 0.244 38.406 38.487 -0.543 0.000 0.986 315 N HN 0.932 nan 8.380 nan 0.000 0.447 316 G N 0.763 109.444 108.800 -0.198 0.000 2.642 316 G HA2 -0.325 3.636 3.960 0.001 0.000 0.231 316 G HA3 -0.325 3.636 3.960 0.001 0.000 0.231 316 G C -0.313 174.252 174.900 -0.558 0.000 1.338 316 G CA -0.149 44.777 45.100 -0.291 0.000 0.883 316 G HN 0.302 nan 8.290 nan 0.000 0.570 317 Y N 0.383 120.564 120.300 -0.197 0.000 2.458 317 Y HA 0.514 5.064 4.550 0.000 0.000 0.256 317 Y C 2.475 178.356 175.900 -0.032 0.000 1.159 317 Y CA 1.161 59.046 58.100 -0.359 0.000 1.261 317 Y CB 0.362 38.709 38.460 -0.188 0.000 1.119 317 Y HN 0.812 nan 8.280 nan 0.000 0.524 318 A N -1.323 121.685 122.820 0.313 0.000 2.390 318 A HA 0.088 4.409 4.320 0.001 0.000 0.232 318 A C 1.524 179.392 177.584 0.475 0.000 1.233 318 A CA -0.260 52.053 52.037 0.460 0.000 0.907 318 A CB -0.754 18.454 19.000 0.347 0.000 0.967 318 A HN 0.433 nan 8.150 nan 0.000 0.512 319 F N 0.615 120.822 119.950 0.428 0.000 2.095 319 F HA -0.191 4.336 4.527 0.001 0.000 0.298 319 F C 2.122 178.171 175.800 0.415 0.000 1.104 319 F CA 2.248 60.526 58.000 0.464 0.000 1.232 319 F CB -0.223 39.028 39.000 0.418 0.000 0.987 319 F HN 0.052 nan 8.300 nan 0.000 0.475 320 V N -0.016 120.186 119.914 0.479 0.000 2.252 320 V HA -0.391 3.729 4.120 0.001 0.000 0.249 320 V C 2.345 178.542 176.094 0.173 0.000 1.056 320 V CA 2.589 64.968 62.300 0.132 0.000 1.022 320 V CB -1.148 30.607 31.823 -0.113 0.000 0.641 320 V HN 0.460 nan 8.190 nan 0.000 0.445 321 T N -0.649 114.072 114.554 0.277 0.000 2.708 321 T HA -0.202 4.149 4.350 0.001 0.000 0.266 321 T C 1.943 176.670 174.700 0.044 0.000 1.037 321 T CA 1.633 63.883 62.100 0.250 0.000 1.146 321 T CB -0.199 68.891 68.868 0.370 0.000 0.865 321 T HN 0.452 nan 8.240 nan 0.000 0.435 322 K N -0.331 120.036 120.400 -0.056 0.000 2.103 322 K HA -0.019 4.301 4.320 0.001 0.000 0.204 322 K C 2.171 178.430 176.600 -0.568 0.000 1.052 322 K CA 0.996 57.085 56.287 -0.330 0.000 0.945 322 K CB 0.023 32.258 32.500 -0.442 0.000 0.722 322 K HN 0.454 nan 8.250 nan 0.000 0.443 323 H N -2.337 116.570 119.070 -0.271 0.000 2.800 323 H HA 0.064 4.620 4.556 0.001 0.000 0.257 323 H C 1.468 176.620 175.328 -0.294 0.000 0.967 323 H CA 0.228 56.045 56.048 -0.384 0.000 1.192 323 H CB 0.110 29.427 29.762 -0.742 0.000 1.441 323 H HN 0.054 nan 8.280 nan 0.000 0.461 324 F N 2.196 121.944 119.950 -0.337 0.000 2.234 324 F HA 0.020 4.547 4.527 0.000 0.000 0.296 324 F C 2.131 177.876 175.800 -0.092 0.000 1.089 324 F CA 0.607 58.503 58.000 -0.174 0.000 1.343 324 F CB -0.397 38.530 39.000 -0.123 0.000 1.040 324 F HN -0.074 nan 8.300 nan 0.000 0.498 325 L N 0.391 121.549 121.223 -0.108 0.000 2.042 325 L HA -0.167 4.174 4.340 0.001 0.000 0.210 325 L C -0.463 176.296 176.870 -0.186 0.000 1.076 325 L CA 1.419 56.169 54.840 -0.150 0.000 0.749 325 L CB -2.183 39.868 42.059 -0.014 0.000 0.893 325 L HN 0.100 nan 8.230 nan 0.000 0.432 326 P HA -0.161 nan 4.420 nan 0.000 0.217 326 P C 1.550 178.779 177.300 -0.118 0.000 1.150 326 P CA 1.191 64.231 63.100 -0.101 0.000 0.832 326 P CB -0.079 31.582 31.700 -0.066 0.000 0.787 327 R N -0.015 120.377 120.500 -0.179 0.000 2.081 327 R HA -0.091 4.249 4.340 0.001 0.000 0.235 327 R C 2.097 178.299 176.300 -0.164 0.000 1.131 327 R CA 1.275 57.285 56.100 -0.150 0.000 0.960 327 R CB -0.882 29.294 30.300 -0.207 0.000 0.856 327 R HN 0.167 nan 8.270 nan 0.000 0.436 328 L N 0.145 121.107 121.223 -0.435 0.000 2.141 328 L HA -0.130 4.210 4.340 0.001 0.000 0.209 328 L C 2.851 179.646 176.870 -0.125 0.000 1.094 328 L CA 1.207 55.836 54.840 -0.352 0.000 0.763 328 L CB -0.410 41.387 42.059 -0.438 0.000 0.908 328 L HN 0.266 nan 8.230 nan 0.000 0.437 329 R N 0.393 120.824 120.500 -0.115 0.000 2.092 329 R HA -0.129 4.211 4.340 0.001 0.000 0.231 329 R C 2.405 178.681 176.300 -0.040 0.000 1.119 329 R CA 1.179 57.240 56.100 -0.065 0.000 0.970 329 R CB -0.020 30.243 30.300 -0.062 0.000 0.864 329 R HN 0.279 nan 8.270 nan 0.000 0.440 330 R N -1.015 119.466 120.500 -0.031 0.000 2.148 330 R HA -0.113 4.227 4.340 0.001 0.000 0.227 330 R C 1.587 177.827 176.300 -0.099 0.000 1.103 330 R CA 1.343 57.410 56.100 -0.054 0.000 0.983 330 R CB -0.215 30.052 30.300 -0.055 0.000 0.874 330 R HN 0.416 nan 8.270 nan 0.000 0.451 331 H N -1.550 117.458 119.070 -0.103 0.000 2.551 331 H HA 0.114 4.670 4.556 0.000 0.000 0.266 331 H C 1.265 176.549 175.328 -0.073 0.000 0.977 331 H CA 1.019 57.015 56.048 -0.087 0.000 1.163 331 H CB 0.771 30.468 29.762 -0.108 0.000 1.381 331 H HN 0.485 nan 8.280 nan 0.000 0.581 332 G N -0.524 108.284 108.800 0.014 0.000 2.296 332 G HA2 -0.200 3.760 3.960 0.001 0.000 0.188 332 G HA3 -0.200 3.760 3.960 0.001 0.000 0.188 332 G C 0.076 174.965 174.900 -0.018 0.000 1.000 332 G CA -0.316 44.779 45.100 -0.009 0.000 0.672 332 G HN 0.176 nan 8.290 nan 0.000 0.483 333 L N 2.589 123.797 121.223 -0.024 0.000 2.410 333 L HA 0.421 4.761 4.340 0.001 0.000 0.273 333 L C 0.854 177.704 176.870 -0.033 0.000 1.152 333 L CA -0.257 54.562 54.840 -0.035 0.000 0.855 333 L CB 0.515 42.542 42.059 -0.054 0.000 1.129 333 L HN 0.496 nan 8.230 nan 0.000 0.463 334 D N 0.748 121.133 120.400 -0.025 0.000 2.451 334 D HA 0.034 4.674 4.640 0.001 0.000 0.259 334 D C 0.482 176.772 176.300 -0.017 0.000 1.201 334 D CA -0.572 53.415 54.000 -0.021 0.000 1.028 334 D CB 0.661 41.451 40.800 -0.017 0.000 1.095 334 D HN 0.354 nan 8.370 nan 0.000 0.539 335 D N -0.497 119.895 120.400 -0.012 0.000 2.178 335 D HA -0.150 4.490 4.640 0.001 0.000 0.201 335 D C 1.932 178.234 176.300 0.004 0.000 0.980 335 D CA 1.702 55.700 54.000 -0.004 0.000 0.842 335 D CB -0.326 40.472 40.800 -0.003 0.000 0.948 335 D HN 0.545 nan 8.370 nan 0.000 0.472 336 A N 1.334 124.155 122.820 0.002 0.000 1.902 336 A HA -0.069 4.251 4.320 0.001 0.000 0.217 336 A C 2.371 179.961 177.584 0.010 0.000 1.181 336 A CA 2.119 54.160 52.037 0.007 0.000 0.623 336 A CB -0.611 18.390 19.000 0.003 0.000 0.818 336 A HN 0.245 nan 8.150 nan 0.000 0.443 337 A N -0.251 122.571 122.820 0.003 0.000 1.933 337 A HA -0.005 4.315 4.320 0.001 0.000 0.218 337 A C 2.130 179.720 177.584 0.010 0.000 1.175 337 A CA 1.429 53.469 52.037 0.005 0.000 0.628 337 A CB -0.572 18.424 19.000 -0.007 0.000 0.814 337 A HN 0.484 nan 8.150 nan 0.000 0.444 338 L N -0.888 120.338 121.223 0.005 0.000 2.093 338 L HA -0.162 4.179 4.340 0.001 0.000 0.208 338 L C 2.585 179.474 176.870 0.032 0.000 1.085 338 L CA 1.648 56.497 54.840 0.015 0.000 0.755 338 L CB -0.502 41.564 42.059 0.012 0.000 0.904 338 L HN 0.493 nan 8.230 nan 0.000 0.435 339 E N 0.333 120.554 120.200 0.035 0.000 2.106 339 E HA -0.164 4.186 4.350 0.001 0.000 0.192 339 E C 2.004 178.625 176.600 0.036 0.000 0.984 339 E CA 1.817 58.244 56.400 0.044 0.000 0.806 339 E CB -0.117 29.607 29.700 0.040 0.000 0.750 339 E HN 0.236 nan 8.360 nan 0.000 0.458 340 T N 1.118 115.692 114.554 0.034 0.000 2.746 340 T HA -0.052 4.298 4.350 0.001 0.000 0.267 340 T C 0.949 175.678 174.700 0.049 0.000 1.039 340 T CA 0.879 63.005 62.100 0.044 0.000 1.142 340 T CB -0.202 68.692 68.868 0.043 0.000 0.866 340 T HN 0.060 nan 8.240 nan 0.000 0.444 344 T N 1.441 116.026 114.554 0.051 0.000 2.708 344 T HA -0.150 4.201 4.350 0.001 0.000 0.266 344 T C 1.585 176.341 174.700 0.094 0.000 1.037 344 T CA 2.209 64.351 62.100 0.070 0.000 1.146 344 T CB -0.304 68.603 68.868 0.066 0.000 0.865 344 T HN 0.403 nan 8.240 nan 0.000 0.435 345 N N 1.434 120.192 118.700 0.096 0.000 2.084 345 N HA -0.027 4.713 4.740 0.001 0.000 0.190 345 N C -0.929 174.603 175.510 0.038 0.000 1.030 345 N CA 1.099 54.230 53.050 0.135 0.000 0.849 345 N CB -1.492 37.088 38.487 0.155 0.000 1.012 345 N HN 0.298 nan 8.380 nan 0.000 0.423 346 P HA -0.125 nan 4.420 nan 0.000 0.216 346 P C 1.433 178.818 177.300 0.141 0.000 1.150 346 P CA 1.256 64.367 63.100 0.019 0.000 0.837 346 P CB 0.070 31.809 31.700 0.065 0.000 0.786 347 R N -0.123 120.460 120.500 0.139 0.000 2.096 347 R HA -0.082 4.259 4.340 0.001 0.000 0.235 347 R C 2.235 178.655 176.300 0.200 0.000 1.127 347 R CA 1.280 57.484 56.100 0.175 0.000 0.968 347 R CB -0.198 30.169 30.300 0.111 0.000 0.861 347 R HN 0.077 nan 8.270 nan 0.000 0.440 348 R N -0.247 120.360 120.500 0.179 0.000 2.120 348 R HA -0.088 4.252 4.340 0.001 0.000 0.234 348 R C 2.206 178.693 176.300 0.312 0.000 1.123 348 R CA 1.331 57.589 56.100 0.263 0.000 0.975 348 R CB -0.200 30.298 30.300 0.330 0.000 0.866 348 R HN 0.111 nan 8.270 nan 0.000 0.446 349 V N 0.198 120.110 119.914 -0.005 0.000 2.343 349 V HA -0.232 3.888 4.120 0.001 0.000 0.247 349 V C 1.644 177.686 176.094 -0.087 0.000 1.051 349 V CA 1.814 63.928 62.300 -0.311 0.000 1.036 349 V CB -0.371 30.935 31.823 -0.861 0.000 0.654 349 V HN 0.201 nan 8.190 nan 0.000 0.451 350 F N -1.216 118.774 119.950 0.068 0.000 2.698 350 F HA 0.256 4.783 4.527 0.000 0.000 0.295 350 F C 0.881 176.674 175.800 -0.010 0.000 1.124 350 F CA 0.236 58.247 58.000 0.017 0.000 1.426 350 F CB 0.385 39.372 39.000 -0.022 0.000 1.120 350 F HN 0.085 nan 8.300 nan 0.000 0.583 351 D N 0.044 120.581 120.400 0.229 0.000 2.505 351 D HA 0.394 5.034 4.640 0.001 0.000 0.250 351 D C 0.664 177.086 176.300 0.204 0.000 1.164 351 D CA -0.119 53.964 54.000 0.137 0.000 0.870 351 D CB 1.842 42.712 40.800 0.116 0.000 1.160 351 D HN 0.064 nan 8.370 nan 0.000 0.549 352 A N 2.531 125.429 122.820 0.131 0.000 2.168 352 A HA -0.082 4.238 4.320 0.001 0.000 0.215 352 A C 1.831 179.513 177.584 0.163 0.000 1.152 352 A CA 1.304 53.492 52.037 0.252 0.000 0.716 352 A CB -0.199 18.907 19.000 0.177 0.000 0.794 352 A HN 0.506 nan 8.150 nan 0.000 0.465 353 S N -0.423 115.340 115.700 0.105 0.000 2.562 353 S HA 0.140 4.610 4.470 0.001 0.000 0.221 353 S C 0.591 175.237 174.600 0.077 0.000 0.975 353 S CA -0.241 58.005 58.200 0.077 0.000 0.918 353 S CB -0.377 62.852 63.200 0.049 0.000 0.772 353 S HN 0.249 nan 8.310 nan 0.000 0.531 354 I N 3.496 124.125 120.570 0.099 0.000 2.517 354 I HA 0.278 4.449 4.170 0.001 0.000 0.285 354 I C 0.339 176.502 176.117 0.077 0.000 1.106 354 I CA -0.508 60.845 61.300 0.088 0.000 1.402 354 I CB -0.528 37.538 38.000 0.110 0.000 1.399 354 I HN 0.232 nan 8.210 nan 0.000 0.535 355 E N 3.771 124.005 120.200 0.056 0.000 2.436 355 E HA 0.312 4.663 4.350 0.001 0.000 0.262 355 E C 0.786 177.410 176.600 0.039 0.000 1.063 355 E CA 0.039 56.464 56.400 0.042 0.000 0.944 355 E CB 0.367 30.085 29.700 0.030 0.000 0.950 355 E HN 0.764 nan 8.360 nan 0.000 0.444 356 G N 0.000 108.814 108.800 0.024 0.000 5.446 356 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 356 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 356 G CA 0.000 45.108 45.100 0.013 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925