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 1q4l_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGXXXD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NXXXXXXXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE QA 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.587 174.600 -0.021 0.000 1.055 35 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 35 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 36 K N 1.147 121.534 120.400 -0.021 0.000 2.414 36 K HA 0.518 4.834 4.320 -0.006 0.000 0.272 36 K C -1.132 175.437 176.600 -0.052 0.000 0.993 36 K CA -0.224 56.041 56.287 -0.036 0.000 0.964 36 K CB 0.449 32.931 32.500 -0.029 0.000 0.925 36 K HN 0.586 nan 8.250 nan 0.000 0.487 37 V N 2.838 122.698 119.914 -0.090 0.000 2.686 37 V HA 0.231 4.348 4.120 -0.006 0.000 0.306 37 V C -0.861 175.091 176.094 -0.236 0.000 1.065 37 V CA -0.782 61.432 62.300 -0.143 0.000 0.894 37 V CB 2.362 34.112 31.823 -0.121 0.000 1.004 37 V HN 0.900 nan 8.190 nan 0.000 0.424 38 T N 3.029 117.326 114.554 -0.430 0.000 2.797 38 T HA 0.580 4.926 4.350 -0.006 0.000 0.279 38 T C -0.278 174.012 174.700 -0.683 0.000 0.991 38 T CA -0.372 61.375 62.100 -0.587 0.000 0.979 38 T CB 1.437 69.819 68.868 -0.811 0.000 0.943 38 T HN 0.674 nan 8.240 nan 0.000 0.444 39 T N 2.941 117.224 114.554 -0.451 0.000 2.812 39 T HA 0.676 5.022 4.350 -0.006 0.000 0.282 39 T C -0.177 174.303 174.700 -0.367 0.000 0.990 39 T CA -0.697 61.177 62.100 -0.377 0.000 0.960 39 T CB 1.186 69.904 68.868 -0.250 0.000 0.948 39 T HN 0.605 nan 8.240 nan 0.000 0.438 40 V N 0.349 120.014 119.914 -0.416 0.000 3.102 40 V HA 0.866 4.982 4.120 -0.006 0.000 0.312 40 V C -0.774 175.093 176.094 -0.379 0.000 1.135 40 V CA -1.048 60.965 62.300 -0.479 0.000 1.022 40 V CB 2.010 33.256 31.823 -0.962 0.000 1.056 40 V HN 0.549 nan 8.190 nan 0.000 0.436 41 V N 2.443 122.180 119.914 -0.296 0.000 2.311 41 V HA 0.821 4.937 4.120 -0.006 0.000 0.275 41 V C 0.628 176.627 176.094 -0.158 0.000 1.022 41 V CA 0.460 62.643 62.300 -0.194 0.000 0.830 41 V CB 0.433 32.189 31.823 -0.113 0.000 1.012 41 V HN 1.374 nan 8.190 nan 0.000 0.452 42 A N 3.898 126.618 122.820 -0.167 0.000 2.313 42 A HA 0.880 5.197 4.320 -0.006 0.000 0.323 42 A C 0.102 177.626 177.584 -0.099 0.000 1.133 42 A CA -0.580 51.414 52.037 -0.072 0.000 0.847 42 A CB 1.366 20.396 19.000 0.049 0.000 1.308 42 A HN 0.589 nan 8.150 nan 0.000 0.475 43 T N 2.892 117.290 114.554 -0.261 0.000 2.837 43 T HA 0.512 4.859 4.350 -0.006 0.000 0.285 43 T C -2.520 172.134 174.700 -0.076 0.000 0.984 43 T CA -0.722 61.204 62.100 -0.291 0.000 1.049 43 T CB 1.063 69.493 68.868 -0.729 0.000 0.947 43 T HN 0.391 nan 8.240 nan 0.000 0.472 44 P HA 0.099 nan 4.420 nan 0.000 0.269 44 P C 1.101 178.444 177.300 0.072 0.000 1.217 44 P CA -0.002 63.153 63.100 0.093 0.000 0.783 44 P CB 0.389 32.127 31.700 0.064 0.000 0.898 45 G N 1.253 110.046 108.800 -0.011 0.000 2.402 45 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.216 45 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.216 45 G C 0.880 175.828 174.900 0.080 0.000 1.162 45 G CA 0.656 45.804 45.100 0.080 0.000 0.777 45 G HN 0.649 nan 8.290 nan 0.000 0.539 46 Q N -0.417 119.398 119.800 0.025 0.000 2.360 46 Q HA 0.194 4.531 4.340 -0.006 0.000 0.261 46 Q C 1.470 177.494 176.000 0.040 0.000 0.802 46 Q CA 0.442 56.266 55.803 0.035 0.000 0.983 46 Q CB -0.309 28.435 28.738 0.011 0.000 1.211 46 Q HN 0.255 nan 8.270 nan 0.000 0.523 47 G N 3.206 112.020 108.800 0.023 0.000 2.785 47 G HA2 0.252 4.209 3.960 -0.006 0.000 0.256 47 G HA3 0.252 4.209 3.960 -0.006 0.000 0.256 47 G C -2.321 172.607 174.900 0.047 0.000 1.248 47 G CA -0.484 44.635 45.100 0.030 0.000 0.914 47 G HN 0.087 nan 8.290 nan 0.000 0.580 48 P HA 0.072 nan 4.420 nan 0.000 0.269 48 P C 0.143 177.474 177.300 0.053 0.000 1.215 48 P CA -0.318 62.811 63.100 0.048 0.000 0.780 48 P CB 0.536 32.260 31.700 0.040 0.000 0.898 49 D N 2.682 123.117 120.400 0.058 0.000 2.817 49 D HA -0.079 4.558 4.640 -0.006 0.000 0.226 49 D C -0.338 175.985 176.300 0.038 0.000 1.080 49 D CA 0.321 54.354 54.000 0.055 0.000 1.114 49 D CB -0.213 40.626 40.800 0.066 0.000 1.159 49 D HN 0.016 nan 8.370 nan 0.000 0.449 50 R N 2.037 122.559 120.500 0.038 0.000 2.287 50 R HA 0.277 4.613 4.340 -0.006 0.000 0.327 50 R C -2.341 173.974 176.300 0.026 0.000 1.109 50 R CA -1.962 54.156 56.100 0.030 0.000 1.013 50 R CB 0.379 30.699 30.300 0.033 0.000 1.126 50 R HN 0.151 nan 8.270 nan 0.000 0.503 51 P HA -0.075 nan 4.420 nan 0.000 0.261 51 P C -0.482 176.806 177.300 -0.020 0.000 1.173 51 P CA 0.627 63.718 63.100 -0.015 0.000 0.760 51 P CB 0.545 32.233 31.700 -0.021 0.000 0.783 52 Q N 1.290 121.063 119.800 -0.044 0.000 2.377 52 Q HA 0.308 4.644 4.340 -0.006 0.000 0.271 52 Q C -0.552 175.352 176.000 -0.160 0.000 1.077 52 Q CA -0.832 54.926 55.803 -0.074 0.000 0.820 52 Q CB 2.367 31.085 28.738 -0.033 0.000 1.347 52 Q HN 0.392 nan 8.270 nan 0.000 0.444 53 E N 1.535 121.649 120.200 -0.144 0.000 2.194 53 E HA 0.314 4.660 4.350 -0.006 0.000 0.284 53 E C -1.346 175.124 176.600 -0.217 0.000 1.035 53 E CA -0.348 55.948 56.400 -0.173 0.000 0.836 53 E CB 0.894 30.519 29.700 -0.125 0.000 1.070 53 E HN 0.239 nan 8.360 nan 0.000 0.401 54 V N 3.487 123.234 119.914 -0.279 0.000 2.495 54 V HA 0.355 4.471 4.120 -0.006 0.000 0.298 54 V C -0.356 175.617 176.094 -0.201 0.000 1.031 54 V CA -0.727 61.413 62.300 -0.266 0.000 0.871 54 V CB 1.914 33.498 31.823 -0.398 0.000 0.988 54 V HN 0.589 nan 8.190 nan 0.000 0.432 55 S N 4.129 119.749 115.700 -0.134 0.000 2.502 55 S HA 0.851 5.317 4.470 -0.006 0.000 0.304 55 S C -1.164 173.408 174.600 -0.046 0.000 1.097 55 S CA -0.570 57.521 58.200 -0.181 0.000 1.045 55 S CB 1.319 64.430 63.200 -0.148 0.000 1.019 55 S HN 0.759 nan 8.310 nan 0.000 0.481 56 Y N -0.715 119.543 120.300 -0.070 0.000 2.615 56 Y HA 0.882 5.428 4.550 -0.006 0.000 0.341 56 Y C -0.455 175.423 175.900 -0.038 0.000 1.089 56 Y CA -1.018 57.059 58.100 -0.039 0.000 1.049 56 Y CB 1.188 39.637 38.460 -0.018 0.000 1.296 56 Y HN 0.490 nan 8.280 nan 0.000 0.470 57 T N 0.526 115.231 114.554 0.252 0.000 2.883 57 T HA 0.506 4.852 4.350 -0.006 0.000 0.301 57 T C -1.518 173.263 174.700 0.136 0.000 1.158 57 T CA -0.112 62.076 62.100 0.147 0.000 1.007 57 T CB 0.799 69.694 68.868 0.045 0.000 1.186 57 T HN 0.871 nan 8.240 nan 0.000 0.499 58 D N 1.011 121.469 120.400 0.097 0.000 3.027 58 D HA -0.099 4.537 4.640 -0.006 0.000 0.219 58 D C -0.230 176.112 176.300 0.070 0.000 1.110 58 D CA 0.818 54.855 54.000 0.062 0.000 0.841 58 D CB -1.842 38.975 40.800 0.029 0.000 1.096 58 D HN 0.619 nan 8.370 nan 0.000 0.435 59 T N 1.712 116.330 114.554 0.106 0.000 2.708 59 T HA 0.108 4.455 4.350 -0.006 0.000 0.271 59 T C 0.785 175.566 174.700 0.135 0.000 0.985 59 T CA 0.444 62.602 62.100 0.098 0.000 1.229 59 T CB 0.224 69.138 68.868 0.076 0.000 0.934 59 T HN 0.283 nan 8.240 nan 0.000 0.522 60 K N 1.548 122.036 120.400 0.147 0.000 2.375 60 K HA 0.623 4.940 4.320 -0.006 0.000 0.249 60 K C -0.989 175.696 176.600 0.141 0.000 0.942 60 K CA -1.060 55.308 56.287 0.134 0.000 0.806 60 K CB 1.525 34.059 32.500 0.056 0.000 1.227 60 K HN 0.127 nan 8.250 nan 0.000 0.430 61 V N 4.308 124.255 119.914 0.056 0.000 2.572 61 V HA 0.041 4.158 4.120 -0.006 0.000 0.291 61 V C 1.212 177.247 176.094 -0.099 0.000 1.039 61 V CA -0.050 62.159 62.300 -0.151 0.000 1.055 61 V CB 0.507 32.215 31.823 -0.190 0.000 0.969 61 V HN 0.854 nan 8.190 nan 0.000 0.482 62 I N 2.156 122.651 120.570 -0.124 0.000 4.139 62 I HA 0.693 4.860 4.170 -0.006 0.000 0.335 62 I C 0.712 176.793 176.117 -0.061 0.000 1.327 62 I CA 0.391 61.666 61.300 -0.043 0.000 1.112 62 I CB 0.367 38.390 38.000 0.038 0.000 1.058 62 I HN 0.728 nan 8.210 nan 0.000 0.396 63 G N 1.499 110.228 108.800 -0.119 0.000 2.359 63 G HA2 -0.066 3.891 3.960 -0.006 0.000 0.303 63 G HA3 -0.066 3.891 3.960 -0.006 0.000 0.303 63 G C -1.708 173.121 174.900 -0.118 0.000 1.293 63 G CA -0.849 44.190 45.100 -0.102 0.000 0.964 63 G HN 0.139 nan 8.290 nan 0.000 0.531 64 N N 0.435 119.076 118.700 -0.098 0.000 2.434 64 N HA 0.547 5.283 4.740 -0.006 0.000 0.272 64 N C 0.363 175.824 175.510 -0.081 0.000 1.040 64 N CA 0.529 53.525 53.050 -0.090 0.000 0.956 64 N CB 1.715 40.148 38.487 -0.090 0.000 1.108 64 N HN 0.937 nan 8.380 nan 0.000 0.481 65 G N -0.076 108.690 108.800 -0.057 0.000 2.441 65 G HA2 0.239 4.195 3.960 -0.006 0.000 0.334 65 G HA3 0.239 4.195 3.960 -0.006 0.000 0.334 65 G C -0.182 174.690 174.900 -0.046 0.000 1.161 65 G CA -0.508 44.570 45.100 -0.037 0.000 0.935 65 G HN 0.437 nan 8.290 nan 0.000 0.488 66 S N -0.212 115.457 115.700 -0.052 0.000 2.546 66 S HA 0.192 4.658 4.470 -0.006 0.000 0.290 66 S C 0.409 175.010 174.600 0.001 0.000 1.262 66 S CA 0.203 58.319 58.200 -0.140 0.000 1.083 66 S CB -0.627 62.496 63.200 -0.128 0.000 0.859 66 S HN 1.153 nan 8.310 nan 0.000 0.495 67 F N 1.289 121.227 119.950 -0.020 0.000 2.884 67 F HA -0.121 4.402 4.527 -0.006 0.000 0.294 67 F C 0.975 176.771 175.800 -0.007 0.000 0.723 67 F CA 0.893 58.883 58.000 -0.017 0.000 1.294 67 F CB -1.575 37.411 39.000 -0.024 0.000 1.551 67 F HN 1.144 nan 8.300 nan 0.000 0.363 68 G N -1.043 107.820 108.800 0.104 0.000 2.428 68 G HA2 0.567 4.523 3.960 -0.006 0.000 0.304 68 G HA3 0.567 4.523 3.960 -0.006 0.000 0.304 68 G C -1.672 173.257 174.900 0.048 0.000 1.303 68 G CA -0.175 44.986 45.100 0.103 0.000 0.825 68 G HN 0.198 nan 8.290 nan 0.000 0.484 69 V N -0.364 119.589 119.914 0.064 0.000 2.715 69 V HA 0.709 4.826 4.120 -0.006 0.000 0.310 69 V C -0.268 175.784 176.094 -0.071 0.000 1.054 69 V CA -0.718 61.543 62.300 -0.064 0.000 0.928 69 V CB 1.767 33.498 31.823 -0.154 0.000 1.007 69 V HN 0.662 nan 8.190 nan 0.000 0.437 70 V N 4.127 123.937 119.914 -0.173 0.000 2.448 70 V HA 0.520 4.637 4.120 -0.006 0.000 0.295 70 V C -0.990 174.992 176.094 -0.187 0.000 1.025 70 V CA -0.683 61.579 62.300 -0.063 0.000 0.859 70 V CB 1.277 33.096 31.823 -0.007 0.000 0.988 70 V HN 0.730 nan 8.190 nan 0.000 0.431 71 Y N 2.047 122.349 120.300 0.004 0.000 2.568 71 Y HA 0.615 5.162 4.550 -0.006 0.000 0.327 71 Y C 0.346 176.229 175.900 -0.028 0.000 1.163 71 Y CA -0.807 57.285 58.100 -0.013 0.000 1.219 71 Y CB 1.194 39.633 38.460 -0.034 0.000 1.308 71 Y HN 0.584 nan 8.280 nan 0.000 0.503 72 Q N 1.031 120.898 119.800 0.113 0.000 2.301 72 Q HA 0.855 5.191 4.340 -0.006 0.000 0.267 72 Q C -1.740 174.228 176.000 -0.053 0.000 1.035 72 Q CA -0.946 54.836 55.803 -0.036 0.000 0.856 72 Q CB 2.008 30.654 28.738 -0.155 0.000 1.337 72 Q HN 0.847 nan 8.270 nan 0.000 0.450 73 A N 2.706 125.455 122.820 -0.118 0.000 2.604 73 A HA 0.511 4.827 4.320 -0.006 0.000 0.295 73 A C -1.901 175.644 177.584 -0.065 0.000 1.067 73 A CA -0.797 51.183 52.037 -0.094 0.000 0.683 73 A CB 1.829 20.683 19.000 -0.244 0.000 1.281 73 A HN 0.681 nan 8.150 nan 0.000 0.407 74 K N 2.018 122.423 120.400 0.008 0.000 2.235 74 K HA 0.629 4.946 4.320 -0.006 0.000 0.266 74 K C -1.171 175.481 176.600 0.087 0.000 0.980 74 K CA -0.530 55.770 56.287 0.023 0.000 0.849 74 K CB 0.691 33.199 32.500 0.012 0.000 1.098 74 K HN 0.672 nan 8.250 nan 0.000 0.445 75 L N 5.410 126.682 121.223 0.082 0.000 2.418 75 L HA 0.015 4.352 4.340 -0.006 0.000 0.274 75 L C 1.476 178.386 176.870 0.067 0.000 1.135 75 L CA -0.874 54.028 54.840 0.104 0.000 0.870 75 L CB 0.469 42.589 42.059 0.102 0.000 1.154 75 L HN 0.954 nan 8.230 nan 0.000 0.462 76 C N 1.581 120.914 119.300 0.054 0.000 2.328 76 C HA -0.265 4.192 4.460 -0.006 0.000 0.276 76 C C 2.356 177.356 174.990 0.017 0.000 1.173 76 C CA 1.213 60.243 59.018 0.020 0.000 1.774 76 C CB -0.881 26.854 27.740 -0.009 0.000 2.009 76 C HN 1.016 nan 8.230 nan 0.000 0.436 77 D N 2.047 122.456 120.400 0.015 0.000 2.212 77 D HA -0.197 4.439 4.640 -0.006 0.000 0.197 77 D C 1.918 178.232 176.300 0.023 0.000 1.004 77 D CA 2.465 56.474 54.000 0.015 0.000 0.864 77 D CB -1.203 39.607 40.800 0.016 0.000 1.027 77 D HN 0.614 nan 8.370 nan 0.000 0.455 78 S N -0.707 115.014 115.700 0.034 0.000 2.507 78 S HA 0.168 4.634 4.470 -0.006 0.000 0.235 78 S C 1.955 176.576 174.600 0.034 0.000 0.988 78 S CA 0.998 59.219 58.200 0.036 0.000 0.944 78 S CB -0.638 62.590 63.200 0.047 0.000 0.762 78 S HN 0.840 nan 8.310 nan 0.000 0.526 79 G N 1.394 110.215 108.800 0.034 0.000 2.225 79 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.267 79 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.267 79 G C -0.205 174.713 174.900 0.031 0.000 1.024 79 G CA 0.556 45.673 45.100 0.028 0.000 0.784 79 G HN 0.865 nan 8.290 nan 0.000 0.507 80 E N -0.349 119.876 120.200 0.042 0.000 2.266 80 E HA 0.571 4.917 4.350 -0.006 0.000 0.277 80 E C 0.567 177.192 176.600 0.042 0.000 1.018 80 E CA -0.981 55.449 56.400 0.050 0.000 0.840 80 E CB 0.507 30.244 29.700 0.063 0.000 1.082 80 E HN 0.298 nan 8.360 nan 0.000 0.395 81 L N 3.923 125.167 121.223 0.034 0.000 2.395 81 L HA 0.414 4.750 4.340 -0.006 0.000 0.269 81 L C -0.060 176.845 176.870 0.058 0.000 1.133 81 L CA -0.567 54.254 54.840 -0.031 0.000 0.812 81 L CB 1.264 43.209 42.059 -0.190 0.000 1.125 81 L HN 0.501 nan 8.230 nan 0.000 0.452 82 V N -0.616 119.309 119.914 0.018 0.000 3.181 82 V HA 0.960 5.077 4.120 -0.006 0.000 0.308 82 V C -0.665 175.483 176.094 0.089 0.000 1.214 82 V CA -0.851 61.513 62.300 0.105 0.000 1.053 82 V CB 1.696 33.570 31.823 0.085 0.000 1.069 82 V HN 0.811 nan 8.190 nan 0.000 0.441 83 A N 1.585 124.491 122.820 0.143 0.000 2.337 83 A HA 0.960 5.277 4.320 -0.006 0.000 0.331 83 A C -0.732 176.899 177.584 0.079 0.000 1.137 83 A CA -0.820 51.300 52.037 0.137 0.000 0.807 83 A CB 1.217 20.327 19.000 0.184 0.000 1.250 83 A HN 0.990 nan 8.150 nan 0.000 0.468 84 I N 1.602 122.223 120.570 0.085 0.000 2.468 84 I HA 0.277 4.444 4.170 -0.006 0.000 0.284 84 I C -0.250 175.952 176.117 0.140 0.000 1.038 84 I CA -0.354 60.981 61.300 0.058 0.000 1.083 84 I CB 1.834 39.814 38.000 -0.032 0.000 1.223 84 I HN 0.691 nan 8.210 nan 0.000 0.443 85 K N 7.109 127.559 120.400 0.083 0.000 2.262 85 K HA 0.348 4.664 4.320 -0.006 0.000 0.282 85 K C -0.631 176.024 176.600 0.091 0.000 1.066 85 K CA -0.527 55.820 56.287 0.100 0.000 0.901 85 K CB 1.080 33.619 32.500 0.064 0.000 1.089 85 K HN 0.470 nan 8.250 nan 0.000 0.476 86 K N 4.351 124.865 120.400 0.189 0.000 2.265 86 K HA 0.269 4.586 4.320 -0.006 0.000 0.267 86 K C -0.952 175.783 176.600 0.225 0.000 0.994 86 K CA -0.776 55.640 56.287 0.215 0.000 0.860 86 K CB 1.273 33.977 32.500 0.340 0.000 1.099 86 K HN 0.478 nan 8.250 nan 0.000 0.448 87 V N 1.776 121.775 119.914 0.142 0.000 2.962 87 V HA 0.515 4.631 4.120 -0.006 0.000 0.313 87 V C -1.026 174.985 176.094 -0.138 0.000 1.099 87 V CA -1.338 60.993 62.300 0.051 0.000 0.971 87 V CB 1.622 33.467 31.823 0.036 0.000 1.028 87 V HN 0.664 nan 8.190 nan 0.000 0.430 88 L N 2.829 123.900 121.223 -0.254 0.000 2.418 88 L HA 0.507 4.843 4.340 -0.006 0.000 0.274 88 L C 0.110 176.861 176.870 -0.199 0.000 1.135 88 L CA 0.624 55.204 54.840 -0.433 0.000 0.870 88 L CB 0.732 42.599 42.059 -0.321 0.000 1.154 88 L HN 0.965 nan 8.230 nan 0.000 0.462 89 Q N 3.354 123.069 119.800 -0.142 0.000 2.400 89 Q HA 0.288 4.625 4.340 -0.006 0.000 0.255 89 Q C -1.421 174.579 176.000 -0.000 0.000 1.008 89 Q CA -0.365 55.431 55.803 -0.011 0.000 0.841 89 Q CB 0.744 29.563 28.738 0.134 0.000 1.220 89 Q HN 0.479 nan 8.270 nan 0.000 0.474 90 D N 4.156 124.557 120.400 0.001 0.000 2.325 90 D HA 0.064 4.701 4.640 -0.006 0.000 0.251 90 D C 0.586 176.925 176.300 0.065 0.000 1.196 90 D CA -0.206 53.812 54.000 0.029 0.000 0.866 90 D CB 1.194 42.013 40.800 0.032 0.000 1.101 90 D HN 0.360 nan 8.370 nan 0.000 0.476 91 K N 2.391 122.813 120.400 0.038 0.000 2.293 91 K HA -0.188 4.129 4.320 -0.006 0.000 0.204 91 K C 1.615 178.226 176.600 0.019 0.000 1.045 91 K CA 0.761 57.057 56.287 0.014 0.000 0.933 91 K CB 0.035 32.529 32.500 -0.010 0.000 0.736 91 K HN 0.418 nan 8.250 nan 0.000 0.463 92 R N -0.539 120.006 120.500 0.076 0.000 2.091 92 R HA -0.080 4.257 4.340 -0.006 0.000 0.238 92 R C 0.441 176.651 176.300 -0.150 0.000 1.136 92 R CA 1.093 57.213 56.100 0.033 0.000 0.959 92 R CB -0.084 30.378 30.300 0.269 0.000 0.856 92 R HN 0.038 nan 8.270 nan 0.000 0.437 93 F N -0.727 119.204 119.950 -0.032 0.000 2.611 93 F HA 0.371 4.895 4.527 -0.006 0.000 0.324 93 F C 0.059 175.839 175.800 -0.032 0.000 1.061 93 F CA -1.435 56.545 58.000 -0.034 0.000 0.954 93 F CB 1.008 39.983 39.000 -0.042 0.000 1.301 93 F HN -0.402 nan 8.300 nan 0.000 0.482 94 K N 1.033 121.524 120.400 0.151 0.000 2.144 94 K HA 0.197 4.514 4.320 -0.006 0.000 0.270 94 K C -0.283 176.354 176.600 0.062 0.000 1.005 94 K CA -0.395 55.938 56.287 0.077 0.000 0.932 94 K CB 0.545 33.068 32.500 0.038 0.000 1.021 94 K HN 0.525 nan 8.250 nan 0.000 0.462 95 N N 3.339 122.053 118.700 0.022 0.000 2.416 95 N HA -0.036 4.700 4.740 -0.006 0.000 0.265 95 N C 0.551 176.023 175.510 -0.063 0.000 1.195 95 N CA 0.316 53.345 53.050 -0.034 0.000 0.943 95 N CB 0.423 38.880 38.487 -0.051 0.000 1.115 95 N HN 0.603 nan 8.380 nan 0.000 0.481 96 R N 3.206 123.667 120.500 -0.065 0.000 2.148 96 R HA -0.099 4.238 4.340 -0.006 0.000 0.227 96 R C 1.440 177.701 176.300 -0.066 0.000 1.103 96 R CA 1.110 57.174 56.100 -0.059 0.000 0.983 96 R CB 0.168 30.433 30.300 -0.058 0.000 0.874 96 R HN 0.669 nan 8.270 nan 0.000 0.451 97 E N 0.273 120.428 120.200 -0.075 0.000 2.072 97 E HA -0.172 4.174 4.350 -0.006 0.000 0.190 97 E C 1.959 178.494 176.600 -0.107 0.000 0.982 97 E CA 0.719 57.089 56.400 -0.051 0.000 0.803 97 E CB 0.023 29.709 29.700 -0.024 0.000 0.755 97 E HN 0.215 nan 8.360 nan 0.000 0.453 98 L N 1.483 122.617 121.223 -0.149 0.000 2.012 98 L HA -0.228 4.109 4.340 -0.006 0.000 0.210 98 L C 2.167 178.901 176.870 -0.226 0.000 1.073 98 L CA 1.792 56.488 54.840 -0.241 0.000 0.748 98 L CB -0.544 41.318 42.059 -0.329 0.000 0.891 98 L HN 0.069 nan 8.230 nan 0.000 0.431 99 Q N -0.215 119.488 119.800 -0.162 0.000 2.124 99 Q HA -0.132 4.204 4.340 -0.006 0.000 0.202 99 Q C 2.388 178.315 176.000 -0.122 0.000 0.977 99 Q CA 2.000 57.729 55.803 -0.123 0.000 0.850 99 Q CB -0.494 28.201 28.738 -0.071 0.000 0.901 99 Q HN 0.615 nan 8.270 nan 0.000 0.429 100 I N -0.205 120.290 120.570 -0.125 0.000 2.286 100 I HA -0.213 3.954 4.170 -0.006 0.000 0.245 100 I C 2.234 178.202 176.117 -0.248 0.000 1.104 100 I CA 0.924 62.133 61.300 -0.152 0.000 1.397 100 I CB -0.187 37.756 38.000 -0.094 0.000 1.072 100 I HN 0.207 nan 8.210 nan 0.000 0.417 101 M N -0.156 119.282 119.600 -0.269 0.000 2.254 101 M HA -0.131 4.346 4.480 -0.006 0.000 0.265 101 M C 2.310 178.479 176.300 -0.218 0.000 1.066 101 M CA 1.406 56.511 55.300 -0.324 0.000 1.123 101 M CB -0.378 32.040 32.600 -0.304 0.000 1.388 101 M HN 0.153 nan 8.290 nan 0.000 0.425 102 R N 1.174 121.574 120.500 -0.167 0.000 2.152 102 R HA -0.140 4.196 4.340 -0.006 0.000 0.232 102 R C 1.715 177.969 176.300 -0.076 0.000 1.117 102 R CA 1.179 57.225 56.100 -0.091 0.000 0.981 102 R CB -0.428 29.828 30.300 -0.072 0.000 0.870 102 R HN 0.511 nan 8.270 nan 0.000 0.451 103 K N 0.341 120.666 120.400 -0.125 0.000 2.417 103 K HA 0.156 4.472 4.320 -0.006 0.000 0.196 103 K C 0.130 176.604 176.600 -0.209 0.000 1.023 103 K CA 0.183 56.397 56.287 -0.122 0.000 1.122 103 K CB 0.319 32.745 32.500 -0.122 0.000 0.850 103 K HN 0.062 nan 8.250 nan 0.000 0.521 104 L N 1.526 122.635 121.223 -0.190 0.000 2.329 104 L HA 0.392 4.729 4.340 -0.006 0.000 0.279 104 L C -1.291 175.574 176.870 -0.008 0.000 1.014 104 L CA -0.848 53.928 54.840 -0.107 0.000 0.814 104 L CB 1.644 43.580 42.059 -0.205 0.000 1.257 104 L HN 0.083 nan 8.230 nan 0.000 0.424 105 D N 1.422 121.879 120.400 0.095 0.000 2.318 105 D HA 0.245 4.882 4.640 -0.006 0.000 0.233 105 D C -1.256 174.949 176.300 -0.159 0.000 1.348 105 D CA -0.257 53.733 54.000 -0.017 0.000 0.983 105 D CB 0.687 41.496 40.800 0.015 0.000 1.416 105 D HN 0.442 nan 8.370 nan 0.000 0.558 106 H N 2.533 121.388 119.070 -0.359 0.000 2.894 106 H HA 0.211 4.763 4.556 -0.006 0.000 0.367 106 H C 1.360 176.519 175.328 -0.281 0.000 1.144 106 H CA -0.595 55.150 56.048 -0.507 0.000 1.180 106 H CB 1.733 30.945 29.762 -0.916 0.000 1.758 106 H HN 0.572 nan 8.280 nan 0.000 0.541 107 C N 2.559 121.574 119.300 -0.475 0.000 2.409 107 C HA 0.022 4.478 4.460 -0.006 0.000 0.284 107 C C 0.994 175.958 174.990 -0.042 0.000 1.354 107 C CA 0.456 59.337 59.018 -0.228 0.000 1.787 107 C CB -0.717 26.848 27.740 -0.291 0.000 1.900 107 C HN 0.581 nan 8.230 nan 0.000 0.520 108 N N 0.968 119.775 118.700 0.178 0.000 2.321 108 N HA 0.427 5.164 4.740 -0.006 0.000 0.242 108 N C -0.328 175.209 175.510 0.046 0.000 1.141 108 N CA 0.221 53.324 53.050 0.088 0.000 0.864 108 N CB 0.642 39.168 38.487 0.066 0.000 1.100 108 N HN 0.613 nan 8.380 nan 0.000 0.510 109 I N 0.436 121.037 120.570 0.052 0.000 2.730 109 I HA 0.281 4.448 4.170 -0.006 0.000 0.298 109 I C 0.039 176.176 176.117 0.032 0.000 1.089 109 I CA -1.128 60.213 61.300 0.068 0.000 1.041 109 I CB 2.787 40.831 38.000 0.072 0.000 1.235 109 I HN -0.337 nan 8.210 nan 0.000 0.423 110 V N 4.583 124.538 119.914 0.068 0.000 2.585 110 V HA 0.117 4.234 4.120 -0.006 0.000 0.296 110 V C 0.528 176.609 176.094 -0.022 0.000 1.035 110 V CA -0.067 62.249 62.300 0.027 0.000 1.084 110 V CB 0.631 32.493 31.823 0.065 0.000 0.953 110 V HN 0.654 nan 8.190 nan 0.000 0.483 111 R N 3.684 124.164 120.500 -0.033 0.000 2.297 111 R HA 0.419 4.756 4.340 -0.006 0.000 0.308 111 R C -0.610 175.658 176.300 -0.053 0.000 1.029 111 R CA -0.859 55.206 56.100 -0.058 0.000 0.929 111 R CB 0.883 31.147 30.300 -0.061 0.000 1.046 111 R HN 0.610 nan 8.270 nan 0.000 0.461 112 L N 5.752 126.933 121.223 -0.070 0.000 2.342 112 L HA 0.198 4.534 4.340 -0.006 0.000 0.285 112 L C 0.793 177.622 176.870 -0.068 0.000 1.095 112 L CA 0.527 55.342 54.840 -0.041 0.000 0.843 112 L CB 0.587 42.622 42.059 -0.040 0.000 1.201 112 L HN 0.720 nan 8.230 nan 0.000 0.445 113 R N 3.944 124.389 120.500 -0.092 0.000 2.062 113 R HA 0.122 4.459 4.340 -0.006 0.000 0.226 113 R C -0.454 175.504 176.300 -0.570 0.000 1.125 113 R CA 1.059 56.958 56.100 -0.336 0.000 0.966 113 R CB 0.036 30.184 30.300 -0.253 0.000 0.861 113 R HN 0.559 nan 8.270 nan 0.000 0.433 114 Y N -1.259 119.103 120.300 0.103 0.000 2.656 114 Y HA 0.344 4.890 4.550 -0.006 0.000 0.334 114 Y C -1.017 174.980 175.900 0.161 0.000 1.179 114 Y CA -1.658 56.499 58.100 0.095 0.000 1.050 114 Y CB 1.648 40.165 38.460 0.096 0.000 1.308 114 Y HN -0.061 nan 8.280 nan 0.000 0.456 115 F N 1.140 121.217 119.950 0.212 0.000 2.596 115 F HA 0.883 5.407 4.527 -0.005 0.000 0.311 115 F C -1.848 173.981 175.800 0.048 0.000 1.116 115 F CA -1.675 56.315 58.000 -0.017 0.000 0.957 115 F CB 1.531 40.469 39.000 -0.102 0.000 1.250 115 F HN 0.344 nan 8.300 nan 0.000 0.444 116 F N 0.716 120.656 119.950 -0.015 0.000 2.686 116 F HA 0.785 5.308 4.527 -0.005 0.000 0.311 116 F C -2.275 173.437 175.800 -0.145 0.000 1.128 116 F CA -2.104 55.848 58.000 -0.080 0.000 0.946 116 F CB 0.967 39.945 39.000 -0.036 0.000 1.336 116 F HN 0.525 nan 8.300 nan 0.000 0.457 117 Y N 1.121 121.664 120.300 0.404 0.000 2.419 117 Y HA 0.702 5.248 4.550 -0.006 0.000 0.328 117 Y C 0.550 176.684 175.900 0.390 0.000 1.162 117 Y CA -0.024 58.251 58.100 0.291 0.000 1.174 117 Y CB 1.996 40.583 38.460 0.212 0.000 1.228 117 Y HN 0.912 nan 8.280 nan 0.000 0.473 118 S N -0.402 115.565 115.700 0.445 0.000 2.705 118 S HA 0.685 5.152 4.470 -0.006 0.000 0.280 118 S C -0.774 173.992 174.600 0.275 0.000 1.174 118 S CA -0.835 57.574 58.200 0.348 0.000 0.823 118 S CB 0.934 64.350 63.200 0.359 0.000 1.162 118 S HN 0.718 nan 8.310 nan 0.000 0.487 119 S N -0.193 115.606 115.700 0.166 0.000 2.632 119 S HA 0.883 5.350 4.470 -0.006 0.000 0.267 119 S C 0.463 175.085 174.600 0.036 0.000 1.276 119 S CA -0.075 58.198 58.200 0.122 0.000 0.998 119 S CB 0.526 63.767 63.200 0.068 0.000 0.953 119 S HN 1.855 nan 8.310 nan 0.000 0.547 125 E N -0.850 119.451 120.200 0.169 0.000 2.446 125 E HA 0.660 5.007 4.350 -0.006 0.000 0.276 125 E C -0.914 175.824 176.600 0.230 0.000 0.969 125 E CA -1.075 55.418 56.400 0.156 0.000 0.800 125 E CB 1.629 31.401 29.700 0.120 0.000 1.341 125 E HN -0.027 nan 8.360 nan 0.000 0.460 126 V N 1.521 121.522 119.914 0.144 0.000 2.394 126 V HA 0.359 4.476 4.120 -0.006 0.000 0.282 126 V C -1.075 175.126 176.094 0.178 0.000 1.031 126 V CA -0.659 61.766 62.300 0.209 0.000 0.881 126 V CB -0.061 31.845 31.823 0.138 0.000 0.982 126 V HN 0.525 nan 8.190 nan 0.000 0.451 127 Y N 4.319 124.722 120.300 0.170 0.000 2.331 127 Y HA 0.574 5.121 4.550 -0.006 0.000 0.338 127 Y C -0.057 175.902 175.900 0.100 0.000 0.992 127 Y CA -0.957 57.219 58.100 0.125 0.000 1.121 127 Y CB 1.768 40.280 38.460 0.087 0.000 1.184 127 Y HN 0.596 nan 8.280 nan 0.000 0.469 128 L N 4.779 126.059 121.223 0.094 0.000 2.290 128 L HA 0.464 4.801 4.340 -0.006 0.000 0.284 128 L C -1.138 175.596 176.870 -0.227 0.000 1.078 128 L CA -0.243 54.485 54.840 -0.187 0.000 0.815 128 L CB 0.248 42.218 42.059 -0.150 0.000 1.162 128 L HN 0.561 nan 8.230 nan 0.000 0.435 129 N N 5.526 123.937 118.700 -0.482 0.000 2.372 129 N HA 0.599 5.335 4.740 -0.006 0.000 0.285 129 N C -1.461 173.788 175.510 -0.434 0.000 1.008 129 N CA -0.342 52.376 53.050 -0.554 0.000 0.880 129 N CB 1.742 39.523 38.487 -1.177 0.000 1.239 129 N HN 0.530 nan 8.380 nan 0.000 0.484 130 L N 1.641 122.744 121.223 -0.199 0.000 2.298 130 L HA 0.540 4.877 4.340 -0.006 0.000 0.284 130 L C -0.652 176.214 176.870 -0.007 0.000 1.013 130 L CA -1.203 53.599 54.840 -0.063 0.000 0.824 130 L CB 1.423 43.460 42.059 -0.036 0.000 1.221 130 L HN 0.176 nan 8.230 nan 0.000 0.418 131 V N 5.353 125.311 119.914 0.074 0.000 2.353 131 V HA 0.341 4.458 4.120 -0.006 0.000 0.264 131 V C 0.296 176.447 176.094 0.096 0.000 1.049 131 V CA -0.157 62.216 62.300 0.123 0.000 0.896 131 V CB 0.875 32.867 31.823 0.282 0.000 1.025 131 V HN 0.521 nan 8.190 nan 0.000 0.475 132 L N 3.061 124.329 121.223 0.074 0.000 2.304 132 L HA 0.635 4.971 4.340 -0.006 0.000 0.268 132 L C 0.199 177.113 176.870 0.073 0.000 1.010 132 L CA -0.993 53.880 54.840 0.056 0.000 0.813 132 L CB 1.008 43.099 42.059 0.054 0.000 1.315 132 L HN 0.383 nan 8.230 nan 0.000 0.445 133 D N -0.069 120.360 120.400 0.049 0.000 2.423 133 D HA 0.029 4.666 4.640 -0.006 0.000 0.238 133 D C -0.996 175.360 176.300 0.094 0.000 1.142 133 D CA 0.390 54.425 54.000 0.059 0.000 0.884 133 D CB 0.848 41.656 40.800 0.013 0.000 1.199 133 D HN 0.288 nan 8.370 nan 0.000 0.438 134 Y N 1.255 121.561 120.300 0.009 0.000 2.341 134 Y HA 0.420 4.966 4.550 -0.006 0.000 0.337 134 Y C -1.115 174.785 175.900 0.000 0.000 1.014 134 Y CA -0.602 57.502 58.100 0.008 0.000 1.111 134 Y CB 0.977 39.445 38.460 0.013 0.000 1.194 134 Y HN 0.047 nan 8.280 nan 0.000 0.462 135 V N 8.985 128.368 119.914 -0.884 0.000 2.577 135 V HA 0.300 4.417 4.120 -0.006 0.000 0.303 135 V C -1.682 173.878 176.094 -0.891 0.000 1.042 135 V CA -1.503 60.391 62.300 -0.678 0.000 0.872 135 V CB 1.843 33.474 31.823 -0.320 0.000 0.998 135 V HN 0.791 nan 8.190 nan 0.000 0.423 136 P HA -0.071 nan 4.420 nan 0.000 0.216 136 P C 0.222 177.439 177.300 -0.139 0.000 1.150 136 P CA 1.350 64.288 63.100 -0.270 0.000 0.837 136 P CB 0.819 32.481 31.700 -0.062 0.000 0.786 137 E N -0.707 119.403 120.200 -0.150 0.000 2.359 137 E HA 0.400 4.747 4.350 -0.006 0.000 0.266 137 E C -0.142 176.377 176.600 -0.135 0.000 0.920 137 E CA -0.384 55.954 56.400 -0.104 0.000 0.788 137 E CB 2.248 31.901 29.700 -0.078 0.000 1.279 137 E HN 0.043 nan 8.360 nan 0.000 0.438 138 T N -3.110 111.382 114.554 -0.104 0.000 2.924 138 T HA 0.338 4.684 4.350 -0.006 0.000 0.291 138 T C 1.049 175.681 174.700 -0.113 0.000 1.045 138 T CA -0.700 61.336 62.100 -0.107 0.000 1.015 138 T CB 1.135 69.974 68.868 -0.049 0.000 1.103 138 T HN 0.051 nan 8.240 nan 0.000 0.496 139 V N 1.317 121.145 119.914 -0.143 0.000 2.594 139 V HA -0.083 4.034 4.120 -0.006 0.000 0.253 139 V C 2.009 178.065 176.094 -0.064 0.000 1.069 139 V CA 1.706 63.917 62.300 -0.148 0.000 1.082 139 V CB -1.370 30.349 31.823 -0.174 0.000 0.680 139 V HN 0.914 nan 8.190 nan 0.000 0.469 140 Y N 1.450 121.673 120.300 -0.128 0.000 2.114 140 Y HA -0.295 4.251 4.550 -0.006 0.000 0.284 140 Y C 2.777 178.610 175.900 -0.111 0.000 1.143 140 Y CA 2.382 60.427 58.100 -0.093 0.000 1.135 140 Y CB -0.227 38.182 38.460 -0.086 0.000 0.980 140 Y HN 0.080 nan 8.280 nan 0.000 0.499 141 R N -0.464 120.017 120.500 -0.032 0.000 2.081 141 R HA -0.135 4.202 4.340 -0.006 0.000 0.235 141 R C 2.072 178.118 176.300 -0.424 0.000 1.131 141 R CA 1.793 57.754 56.100 -0.231 0.000 0.960 141 R CB -0.542 29.683 30.300 -0.125 0.000 0.856 141 R HN 0.351 nan 8.270 nan 0.000 0.436 142 V N 0.483 120.269 119.914 -0.213 0.000 2.307 142 V HA -0.158 3.958 4.120 -0.006 0.000 0.245 142 V C 2.315 178.420 176.094 0.019 0.000 1.045 142 V CA 1.854 64.113 62.300 -0.068 0.000 1.024 142 V CB -0.599 31.223 31.823 -0.002 0.000 0.651 142 V HN 0.540 nan 8.190 nan 0.000 0.449 143 A N -0.253 122.523 122.820 -0.073 0.000 2.019 143 A HA -0.242 4.075 4.320 -0.006 0.000 0.219 143 A C 2.376 179.936 177.584 -0.040 0.000 1.164 143 A CA 1.941 53.946 52.037 -0.054 0.000 0.644 143 A CB -0.552 18.396 19.000 -0.087 0.000 0.805 143 A HN 0.492 nan 8.150 nan 0.000 0.449 144 R N -1.517 118.871 120.500 -0.188 0.000 2.090 144 R HA -0.121 4.215 4.340 -0.006 0.000 0.228 144 R C 2.033 178.329 176.300 -0.006 0.000 1.110 144 R CA 1.254 57.236 56.100 -0.196 0.000 0.973 144 R CB -0.308 29.749 30.300 -0.405 0.000 0.869 144 R HN 0.602 nan 8.270 nan 0.000 0.440 145 H N -0.667 118.418 119.070 0.024 0.000 2.321 145 H HA -0.147 4.406 4.556 -0.006 0.000 0.300 145 H C 1.770 177.102 175.328 0.007 0.000 1.087 145 H CA 1.669 57.718 56.048 0.002 0.000 1.319 145 H CB -0.634 29.115 29.762 -0.021 0.000 1.379 145 H HN 0.260 nan 8.280 nan 0.000 0.501 146 Y N 0.439 120.794 120.300 0.091 0.000 2.181 146 Y HA -0.212 4.335 4.550 -0.006 0.000 0.288 146 Y C 3.076 178.991 175.900 0.026 0.000 1.146 146 Y CA 1.473 59.602 58.100 0.048 0.000 1.164 146 Y CB -0.519 37.961 38.460 0.034 0.000 0.982 146 Y HN 0.115 nan 8.280 nan 0.000 0.515 147 S N 0.746 116.549 115.700 0.172 0.000 2.351 147 S HA -0.196 4.271 4.470 -0.006 0.000 0.220 147 S C 1.358 175.992 174.600 0.057 0.000 1.035 147 S CA 1.079 59.328 58.200 0.082 0.000 1.031 147 S CB -0.341 62.874 63.200 0.025 0.000 0.928 147 S HN 0.514 nan 8.310 nan 0.000 0.433 148 R N 0.620 121.150 120.500 0.051 0.000 4.138 148 R HA 0.562 4.898 4.340 -0.006 0.000 0.206 148 R C 0.030 176.347 176.300 0.028 0.000 1.667 148 R CA 0.531 56.653 56.100 0.037 0.000 1.481 148 R CB -0.184 30.139 30.300 0.039 0.000 1.388 148 R HN 0.272 nan 8.270 nan 0.000 0.776 149 A N 1.430 124.264 122.820 0.024 0.000 2.383 149 A HA 0.081 4.397 4.320 -0.006 0.000 0.217 149 A C 0.071 177.664 177.584 0.016 0.000 2.814 149 A CA -0.597 51.442 52.037 0.003 0.000 1.533 149 A CB 0.113 19.096 19.000 -0.030 0.000 0.389 149 A HN 0.285 nan 8.150 nan 0.000 0.541 150 K N -0.554 119.867 120.400 0.035 0.000 3.130 150 K HA -0.215 4.101 4.320 -0.006 0.000 0.282 150 K C -0.121 176.518 176.600 0.065 0.000 1.145 150 K CA 1.852 58.165 56.287 0.043 0.000 0.831 150 K CB -2.275 30.241 32.500 0.027 0.000 1.226 150 K HN 0.863 nan 8.250 nan 0.000 0.478 151 Q N -0.315 119.546 119.800 0.102 0.000 2.297 151 Q HA 0.593 4.930 4.340 -0.006 0.000 0.269 151 Q C 0.321 176.460 176.000 0.231 0.000 1.051 151 Q CA -0.641 55.258 55.803 0.160 0.000 0.869 151 Q CB 1.621 30.465 28.738 0.177 0.000 1.346 151 Q HN 0.256 nan 8.270 nan 0.000 0.457 152 T N -1.830 112.847 114.554 0.205 0.000 2.932 152 T HA 0.562 4.909 4.350 -0.006 0.000 0.289 152 T C -0.539 174.169 174.700 0.013 0.000 1.039 152 T CA -0.977 61.186 62.100 0.105 0.000 1.024 152 T CB 0.826 69.725 68.868 0.051 0.000 1.090 152 T HN 0.399 nan 8.240 nan 0.000 0.496 153 L N 2.624 123.672 121.223 -0.293 0.000 2.499 153 L HA 0.348 4.685 4.340 -0.006 0.000 0.273 153 L C -2.363 174.416 176.870 -0.151 0.000 1.195 153 L CA -1.524 52.970 54.840 -0.578 0.000 0.882 153 L CB -0.333 41.426 42.059 -0.500 0.000 1.133 153 L HN 0.493 nan 8.230 nan 0.000 0.483 154 P HA -0.033 nan 4.420 nan 0.000 0.262 154 P C 0.933 178.220 177.300 -0.022 0.000 1.182 154 P CA -0.099 63.031 63.100 0.050 0.000 0.761 154 P CB 0.555 32.333 31.700 0.129 0.000 0.795 155 V N 4.280 124.172 119.914 -0.037 0.000 2.370 155 V HA -0.273 3.843 4.120 -0.006 0.000 0.252 155 V C 2.081 178.104 176.094 -0.117 0.000 1.068 155 V CA 1.862 64.139 62.300 -0.038 0.000 1.061 155 V CB -1.013 30.808 31.823 -0.003 0.000 0.656 155 V HN 0.599 nan 8.190 nan 0.000 0.455 156 I N -0.527 119.919 120.570 -0.208 0.000 2.208 156 I HA -0.264 3.903 4.170 -0.006 0.000 0.245 156 I C 2.185 178.077 176.117 -0.375 0.000 1.097 156 I CA 1.871 62.980 61.300 -0.319 0.000 1.363 156 I CB -0.495 37.255 38.000 -0.417 0.000 1.051 156 I HN 0.331 nan 8.210 nan 0.000 0.413 157 Y N -0.138 119.975 120.300 -0.313 0.000 2.242 157 Y HA -0.137 4.410 4.550 -0.006 0.000 0.291 157 Y C 2.614 178.111 175.900 -0.671 0.000 1.137 157 Y CA 1.589 59.309 58.100 -0.633 0.000 1.181 157 Y CB -1.168 36.886 38.460 -0.676 0.000 0.989 157 Y HN 0.011 nan 8.280 nan 0.000 0.527 158 V N 0.254 120.068 119.914 -0.166 0.000 2.392 158 V HA -0.331 3.786 4.120 -0.006 0.000 0.249 158 V C 2.148 178.304 176.094 0.104 0.000 1.059 158 V CA 1.969 64.264 62.300 -0.008 0.000 1.051 158 V CB -0.555 31.316 31.823 0.080 0.000 0.658 158 V HN 0.381 nan 8.190 nan 0.000 0.455 159 K N -0.209 120.193 120.400 0.004 0.000 1.984 159 K HA -0.094 4.223 4.320 -0.006 0.000 0.209 159 K C 2.182 178.884 176.600 0.170 0.000 1.046 159 K CA 1.375 57.690 56.287 0.046 0.000 0.934 159 K CB -0.403 31.942 32.500 -0.257 0.000 0.717 159 K HN 0.301 nan 8.250 nan 0.000 0.438 160 L N 0.279 121.491 121.223 -0.018 0.000 2.013 160 L HA -0.258 4.078 4.340 -0.006 0.000 0.212 160 L C 2.576 179.575 176.870 0.216 0.000 1.073 160 L CA 1.382 56.239 54.840 0.028 0.000 0.753 160 L CB -0.530 41.509 42.059 -0.033 0.000 0.890 160 L HN 0.214 nan 8.230 nan 0.000 0.432 161 Y N -1.480 118.885 120.300 0.108 0.000 2.163 161 Y HA -0.194 4.353 4.550 -0.006 0.000 0.288 161 Y C 2.600 178.516 175.900 0.026 0.000 1.136 161 Y CA 0.648 58.777 58.100 0.049 0.000 1.147 161 Y CB -0.801 37.671 38.460 0.020 0.000 0.987 161 Y HN 0.113 nan 8.280 nan 0.000 0.509 162 M N -1.201 118.567 119.600 0.280 0.000 2.117 162 M HA -0.237 4.239 4.480 -0.006 0.000 0.262 162 M C 2.183 178.545 176.300 0.103 0.000 1.065 162 M CA 1.318 56.727 55.300 0.181 0.000 1.114 162 M CB -1.690 31.199 32.600 0.481 0.000 1.361 162 M HN 0.381 nan 8.290 nan 0.000 0.408 163 Y N 1.494 121.764 120.300 -0.049 0.000 2.097 163 Y HA -0.284 4.263 4.550 -0.006 0.000 0.282 163 Y C 2.427 178.230 175.900 -0.162 0.000 1.152 163 Y CA 2.084 59.934 58.100 -0.415 0.000 1.136 163 Y CB -0.355 37.796 38.460 -0.515 0.000 0.975 163 Y HN 0.331 nan 8.280 nan 0.000 0.498 164 Q N -0.535 119.313 119.800 0.080 0.000 2.124 164 Q HA -0.202 4.135 4.340 -0.006 0.000 0.202 164 Q C 2.182 178.100 176.000 -0.138 0.000 0.977 164 Q CA 1.604 57.396 55.803 -0.018 0.000 0.850 164 Q CB -0.376 28.396 28.738 0.058 0.000 0.901 164 Q HN 0.521 nan 8.270 nan 0.000 0.429 165 L N -0.136 120.975 121.223 -0.188 0.000 2.046 165 L HA -0.144 4.193 4.340 -0.006 0.000 0.208 165 L C 1.789 178.465 176.870 -0.322 0.000 1.077 165 L CA 1.748 56.408 54.840 -0.300 0.000 0.747 165 L CB -0.561 41.246 42.059 -0.419 0.000 0.896 165 L HN 0.050 nan 8.230 nan 0.000 0.432 166 F N 0.109 119.946 119.950 -0.188 0.000 2.171 166 F HA -0.101 4.422 4.527 -0.006 0.000 0.300 166 F C 2.703 178.358 175.800 -0.241 0.000 1.090 166 F CA 1.346 59.223 58.000 -0.205 0.000 1.293 166 F CB -0.715 38.157 39.000 -0.215 0.000 1.013 166 F HN 0.053 nan 8.300 nan 0.000 0.486 167 R N 0.152 120.556 120.500 -0.160 0.000 2.083 167 R HA -0.175 4.161 4.340 -0.006 0.000 0.237 167 R C 2.580 178.750 176.300 -0.216 0.000 1.137 167 R CA 1.847 57.853 56.100 -0.157 0.000 0.951 167 R CB -0.746 29.428 30.300 -0.210 0.000 0.851 167 R HN 0.388 nan 8.270 nan 0.000 0.434 168 S N 0.801 116.330 115.700 -0.284 0.000 2.383 168 S HA -0.145 4.322 4.470 -0.006 0.000 0.229 168 S C 2.037 176.537 174.600 -0.166 0.000 1.030 168 S CA 1.102 59.098 58.200 -0.340 0.000 1.002 168 S CB -0.433 62.644 63.200 -0.206 0.000 0.829 168 S HN 0.264 nan 8.310 nan 0.000 0.467 169 L N 1.070 122.195 121.223 -0.165 0.000 2.072 169 L HA 0.058 4.395 4.340 -0.006 0.000 0.205 169 L C 3.262 179.972 176.870 -0.266 0.000 1.079 169 L CA 1.022 55.693 54.840 -0.283 0.000 0.752 169 L CB -0.962 40.937 42.059 -0.268 0.000 0.906 169 L HN 0.483 nan 8.230 nan 0.000 0.436 170 A N -0.465 122.325 122.820 -0.051 0.000 1.940 170 A HA -0.301 4.016 4.320 -0.006 0.000 0.219 170 A C 2.171 179.848 177.584 0.155 0.000 1.176 170 A CA 1.717 53.800 52.037 0.076 0.000 0.631 170 A CB -0.861 18.218 19.000 0.133 0.000 0.814 170 A HN 0.492 nan 8.150 nan 0.000 0.446 171 Y N 1.162 121.458 120.300 -0.007 0.000 2.109 171 Y HA -0.190 4.357 4.550 -0.006 0.000 0.285 171 Y C 2.197 178.240 175.900 0.237 0.000 1.131 171 Y CA 2.143 60.300 58.100 0.094 0.000 1.121 171 Y CB -0.289 38.105 38.460 -0.111 0.000 0.987 171 Y HN 0.392 nan 8.280 nan 0.000 0.495 172 I N -2.156 118.495 120.570 0.134 0.000 2.361 172 I HA -0.268 3.898 4.170 -0.006 0.000 0.251 172 I C 1.981 178.257 176.117 0.265 0.000 1.133 172 I CA 1.927 63.287 61.300 0.100 0.000 1.413 172 I CB -0.991 37.143 38.000 0.223 0.000 1.073 172 I HN 0.288 nan 8.210 nan 0.000 0.424 173 H N 1.461 120.615 119.070 0.140 0.000 2.423 173 H HA -0.117 4.436 4.556 -0.006 0.000 0.297 173 H C 2.657 178.047 175.328 0.103 0.000 1.075 173 H CA 1.244 57.367 56.048 0.125 0.000 1.342 173 H CB 0.093 29.925 29.762 0.118 0.000 1.395 173 H HN 0.571 nan 8.280 nan 0.000 0.530 174 S N 0.583 116.411 115.700 0.214 0.000 2.465 174 S HA -0.162 4.304 4.470 -0.006 0.000 0.241 174 S C 1.346 175.913 174.600 -0.055 0.000 1.000 174 S CA 1.013 59.244 58.200 0.052 0.000 0.964 174 S CB -0.467 62.723 63.200 -0.018 0.000 0.763 174 S HN 0.262 nan 8.310 nan 0.000 0.512 175 F N 1.581 121.488 119.950 -0.070 0.000 2.727 175 F HA 0.436 4.959 4.527 -0.006 0.000 0.302 175 F C 1.925 177.713 175.800 -0.021 0.000 1.097 175 F CA -0.099 57.858 58.000 -0.072 0.000 1.330 175 F CB 0.060 38.987 39.000 -0.121 0.000 1.084 175 F HN 0.371 nan 8.300 nan 0.000 0.578 176 G N 1.146 110.046 108.800 0.165 0.000 2.143 176 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.249 176 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.249 176 G C 0.231 175.193 174.900 0.104 0.000 0.981 176 G CA -0.063 45.093 45.100 0.095 0.000 0.665 176 G HN 0.305 nan 8.290 nan 0.000 0.528 177 I N 0.231 120.903 120.570 0.171 0.000 2.385 177 I HA 0.469 4.635 4.170 -0.006 0.000 0.294 177 I C 0.586 176.850 176.117 0.244 0.000 0.988 177 I CA -0.814 60.587 61.300 0.168 0.000 1.265 177 I CB 1.657 39.749 38.000 0.153 0.000 1.388 177 I HN 0.194 nan 8.210 nan 0.000 0.480 178 C N 6.114 125.527 119.300 0.188 0.000 2.379 178 C HA 0.305 4.761 4.460 -0.006 0.000 0.323 178 C C 1.657 176.771 174.990 0.207 0.000 1.262 178 C CA -0.427 58.729 59.018 0.229 0.000 1.581 178 C CB 0.556 28.386 27.740 0.149 0.000 2.221 178 C HN 0.888 nan 8.230 nan 0.000 0.497 179 H N 3.721 122.868 119.070 0.128 0.000 2.326 179 H HA 0.007 4.559 4.556 -0.006 0.000 0.301 179 H C 1.234 176.542 175.328 -0.034 0.000 1.081 179 H CA 2.188 58.212 56.048 -0.039 0.000 1.334 179 H CB 0.120 29.780 29.762 -0.169 0.000 1.385 179 H HN 0.880 nan 8.280 nan 0.000 0.504 180 R N -0.141 120.472 120.500 0.187 0.000 3.951 180 R HA -0.189 4.148 4.340 -0.006 0.000 0.352 180 R C -0.630 175.743 176.300 0.121 0.000 1.178 180 R CA 1.042 57.205 56.100 0.106 0.000 0.949 180 R CB -1.852 28.472 30.300 0.040 0.000 1.452 180 R HN 0.371 nan 8.270 nan 0.000 0.540 181 D N -0.019 120.567 120.400 0.311 0.000 3.279 181 D HA 0.153 4.790 4.640 -0.006 0.000 0.336 181 D C -0.564 175.760 176.300 0.041 0.000 1.512 181 D CA -0.303 53.804 54.000 0.179 0.000 0.754 181 D CB 0.367 41.237 40.800 0.117 0.000 1.278 181 D HN 0.044 nan 8.370 nan 0.000 0.553 182 I N 2.750 123.271 120.570 -0.082 0.000 2.421 182 I HA 0.198 4.365 4.170 -0.006 0.000 0.291 182 I C 0.567 176.477 176.117 -0.346 0.000 1.089 182 I CA 0.377 61.495 61.300 -0.303 0.000 1.354 182 I CB -0.167 37.697 38.000 -0.226 0.000 1.413 182 I HN 0.220 nan 8.210 nan 0.000 0.513 183 K N 6.330 126.454 120.400 -0.460 0.000 2.575 183 K HA 0.511 4.828 4.320 -0.006 0.000 0.279 183 K C -2.867 173.464 176.600 -0.447 0.000 0.969 183 K CA -1.459 54.377 56.287 -0.751 0.000 0.868 183 K CB 1.449 33.568 32.500 -0.636 0.000 1.457 183 K HN -0.123 nan 8.250 nan 0.000 0.426 184 P HA -0.264 nan 4.420 nan 0.000 0.217 184 P C 1.200 178.457 177.300 -0.073 0.000 1.151 184 P CA 1.423 64.446 63.100 -0.128 0.000 0.849 184 P CB 0.204 31.927 31.700 0.038 0.000 0.787 185 Q N -0.434 119.314 119.800 -0.086 0.000 2.364 185 Q HA -0.088 4.248 4.340 -0.006 0.000 0.207 185 Q C 0.914 176.830 176.000 -0.141 0.000 0.970 185 Q CA 1.408 57.135 55.803 -0.126 0.000 0.888 185 Q CB -0.937 27.651 28.738 -0.251 0.000 0.951 185 Q HN 0.162 nan 8.270 nan 0.000 0.469 186 N N -0.270 118.327 118.700 -0.173 0.000 2.279 186 N HA 0.177 4.913 4.740 -0.006 0.000 0.226 186 N C -1.018 174.374 175.510 -0.196 0.000 1.126 186 N CA 0.101 53.050 53.050 -0.168 0.000 0.846 186 N CB 0.596 38.977 38.487 -0.178 0.000 1.050 186 N HN 0.227 nan 8.380 nan 0.000 0.502 187 L N 1.595 122.704 121.223 -0.189 0.000 2.324 187 L HA 0.449 4.785 4.340 -0.006 0.000 0.274 187 L C -0.204 176.546 176.870 -0.200 0.000 1.012 187 L CA -0.433 54.283 54.840 -0.207 0.000 0.859 187 L CB 1.263 43.185 42.059 -0.229 0.000 1.224 187 L HN -0.198 nan 8.230 nan 0.000 0.429 188 L N 4.187 125.302 121.223 -0.181 0.000 2.395 188 L HA 0.555 4.892 4.340 -0.006 0.000 0.269 188 L C -0.333 176.397 176.870 -0.235 0.000 1.133 188 L CA -0.443 54.283 54.840 -0.190 0.000 0.812 188 L CB 1.197 43.159 42.059 -0.162 0.000 1.125 188 L HN 0.457 nan 8.230 nan 0.000 0.452 189 L N 1.746 122.823 121.223 -0.244 0.000 2.422 189 L HA 0.412 4.748 4.340 -0.006 0.000 0.264 189 L C -0.814 175.952 176.870 -0.174 0.000 0.984 189 L CA -0.598 54.085 54.840 -0.261 0.000 0.819 189 L CB 2.542 44.373 42.059 -0.380 0.000 1.330 189 L HN 0.553 nan 8.230 nan 0.000 0.410 190 D N 3.436 123.766 120.400 -0.118 0.000 2.329 190 D HA 0.256 4.893 4.640 -0.006 0.000 0.232 190 D C -2.024 174.261 176.300 -0.025 0.000 1.088 190 D CA -1.737 52.222 54.000 -0.068 0.000 0.835 190 D CB 2.546 43.321 40.800 -0.042 0.000 1.078 190 D HN 0.178 nan 8.370 nan 0.000 0.495 191 P HA -0.125 nan 4.420 nan 0.000 0.215 191 P C 0.722 178.051 177.300 0.048 0.000 1.157 191 P CA 1.000 64.106 63.100 0.011 0.000 0.874 191 P CB 0.411 32.118 31.700 0.012 0.000 0.790 192 D N -1.319 119.108 120.400 0.045 0.000 2.117 192 D HA -0.096 4.541 4.640 -0.006 0.000 0.198 192 D C 1.855 178.196 176.300 0.070 0.000 0.982 192 D CA 2.041 56.076 54.000 0.058 0.000 0.828 192 D CB -0.842 39.984 40.800 0.043 0.000 0.967 192 D HN 0.313 nan 8.370 nan 0.000 0.464 193 T N -2.686 111.903 114.554 0.058 0.000 3.044 193 T HA 0.449 4.796 4.350 -0.006 0.000 0.250 193 T C 1.312 176.066 174.700 0.090 0.000 1.081 193 T CA 0.731 62.866 62.100 0.058 0.000 1.040 193 T CB 0.442 69.328 68.868 0.029 0.000 0.962 193 T HN 0.180 nan 8.240 nan 0.000 0.506 194 A N 0.008 122.908 122.820 0.134 0.000 2.887 194 A HA -0.094 4.223 4.320 -0.006 0.000 0.257 194 A C 0.396 178.089 177.584 0.182 0.000 1.372 194 A CA 0.622 52.807 52.037 0.247 0.000 0.879 194 A CB -2.617 16.552 19.000 0.281 0.000 1.082 194 A HN 0.601 nan 8.150 nan 0.000 0.703 195 V N 0.258 120.213 119.914 0.068 0.000 2.583 195 V HA 0.547 4.664 4.120 -0.006 0.000 0.287 195 V C 0.532 176.602 176.094 -0.039 0.000 1.051 195 V CA 0.511 62.822 62.300 0.017 0.000 1.010 195 V CB 1.586 33.400 31.823 -0.014 0.000 0.988 195 V HN 0.646 nan 8.190 nan 0.000 0.478 196 L N 5.837 127.033 121.223 -0.045 0.000 2.346 196 L HA 0.646 4.983 4.340 -0.006 0.000 0.276 196 L C -0.495 176.319 176.870 -0.093 0.000 1.006 196 L CA -0.483 54.283 54.840 -0.122 0.000 0.817 196 L CB 1.497 43.474 42.059 -0.136 0.000 1.272 196 L HN 0.573 nan 8.230 nan 0.000 0.421 197 K N 4.643 124.976 120.400 -0.111 0.000 2.443 197 K HA 0.425 4.741 4.320 -0.006 0.000 0.252 197 K C -1.403 175.152 176.600 -0.074 0.000 0.933 197 K CA -0.831 55.415 56.287 -0.068 0.000 0.792 197 K CB 2.496 34.965 32.500 -0.052 0.000 1.185 197 K HN 0.391 nan 8.250 nan 0.000 0.425 198 L N 3.784 124.985 121.223 -0.037 0.000 2.371 198 L HA 0.390 4.727 4.340 -0.006 0.000 0.272 198 L C -0.388 176.530 176.870 0.081 0.000 1.124 198 L CA 0.177 54.981 54.840 -0.059 0.000 0.816 198 L CB 0.398 42.413 42.059 -0.072 0.000 1.129 198 L HN 0.931 nan 8.230 nan 0.000 0.448 199 C N 1.466 120.773 119.300 0.013 0.000 3.307 199 C HA 0.685 5.142 4.460 -0.006 0.000 0.350 199 C C -0.314 174.730 174.990 0.089 0.000 1.549 199 C CA -0.777 58.329 59.018 0.147 0.000 1.396 199 C CB 1.242 29.024 27.740 0.070 0.000 1.970 199 C HN 0.944 nan 8.230 nan 0.000 0.441 200 D N -0.263 120.233 120.400 0.159 0.000 3.908 200 D HA -0.156 4.481 4.640 -0.006 0.000 0.237 200 D C -0.596 175.642 176.300 -0.103 0.000 1.091 200 D CA 0.485 54.534 54.000 0.081 0.000 1.147 200 D CB -0.903 39.909 40.800 0.020 0.000 0.857 200 D HN 0.598 nan 8.370 nan 0.000 0.410 201 F N 0.237 120.147 119.950 -0.067 0.000 2.660 201 F HA 0.334 4.857 4.527 -0.005 0.000 0.297 201 F C 2.280 177.998 175.800 -0.136 0.000 1.132 201 F CA 0.220 58.109 58.000 -0.184 0.000 1.372 201 F CB 0.588 39.522 39.000 -0.110 0.000 1.003 201 F HN 0.370 nan 8.300 nan 0.000 0.524 202 G N -0.772 108.058 108.800 0.050 0.000 2.625 202 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.214 202 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.214 202 G C 1.298 176.264 174.900 0.111 0.000 1.132 202 G CA 0.944 46.120 45.100 0.126 0.000 0.782 202 G HN 0.358 nan 8.290 nan 0.000 0.538 203 S N -0.652 115.030 115.700 -0.031 0.000 2.632 203 S HA 0.527 4.994 4.470 -0.006 0.000 0.237 203 S C 1.088 175.644 174.600 -0.073 0.000 1.037 203 S CA 0.017 58.205 58.200 -0.020 0.000 1.009 203 S CB 0.843 64.021 63.200 -0.037 0.000 0.974 203 S HN 0.562 nan 8.310 nan 0.000 0.544 204 A N 2.282 125.029 122.820 -0.122 0.000 2.483 204 A HA 0.556 4.873 4.320 -0.006 0.000 0.238 204 A C 0.171 177.770 177.584 0.025 0.000 1.070 204 A CA 0.321 52.334 52.037 -0.039 0.000 0.770 204 A CB 0.145 19.206 19.000 0.101 0.000 1.008 204 A HN 0.343 nan 8.150 nan 0.000 0.497 205 K N 1.022 121.452 120.400 0.051 0.000 2.557 205 K HA 0.379 4.696 4.320 -0.006 0.000 0.261 205 K C -0.889 175.740 176.600 0.048 0.000 0.932 205 K CA -0.539 55.772 56.287 0.039 0.000 0.829 205 K CB 1.374 33.889 32.500 0.025 0.000 1.358 205 K HN 0.663 nan 8.250 nan 0.000 0.430 206 Q N 4.043 123.862 119.800 0.033 0.000 2.286 206 Q HA 0.212 4.548 4.340 -0.006 0.000 0.265 206 Q C -1.232 174.772 176.000 0.008 0.000 1.080 206 Q CA 0.194 56.016 55.803 0.033 0.000 0.906 206 Q CB 0.374 29.128 28.738 0.028 0.000 1.227 206 Q HN 0.528 nan 8.270 nan 0.000 0.409 207 L N 5.086 126.310 121.223 0.001 0.000 2.260 207 L HA 0.405 4.741 4.340 -0.006 0.000 0.289 207 L C -0.723 176.120 176.870 -0.045 0.000 1.057 207 L CA -0.979 53.835 54.840 -0.043 0.000 0.811 207 L CB 1.129 43.154 42.059 -0.057 0.000 1.184 207 L HN 0.425 nan 8.230 nan 0.000 0.429 208 V N 4.417 124.298 119.914 -0.055 0.000 2.347 208 V HA 0.268 4.384 4.120 -0.006 0.000 0.280 208 V C 0.586 176.646 176.094 -0.057 0.000 1.021 208 V CA -0.719 61.555 62.300 -0.044 0.000 0.847 208 V CB 1.452 33.256 31.823 -0.031 0.000 0.990 208 V HN 0.700 nan 8.190 nan 0.000 0.444 209 R N 3.363 123.835 120.500 -0.047 0.000 2.501 209 R HA 0.267 4.604 4.340 -0.006 0.000 0.319 209 R C 1.312 177.586 176.300 -0.044 0.000 0.913 209 R CA 1.483 57.555 56.100 -0.047 0.000 1.104 209 R CB -0.275 30.006 30.300 -0.031 0.000 0.901 209 R HN 1.126 nan 8.270 nan 0.000 0.407 210 G N 3.034 111.802 108.800 -0.053 0.000 2.339 210 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.209 210 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.209 210 G C -0.284 174.585 174.900 -0.050 0.000 1.015 210 G CA -0.173 44.901 45.100 -0.043 0.000 0.635 210 G HN 0.599 nan 8.290 nan 0.000 0.499 211 E N 1.636 121.799 120.200 -0.062 0.000 2.319 211 E HA 0.523 4.870 4.350 -0.006 0.000 0.268 211 E C -2.548 173.992 176.600 -0.100 0.000 1.050 211 E CA -1.652 54.709 56.400 -0.065 0.000 0.878 211 E CB 1.383 31.049 29.700 -0.057 0.000 1.066 211 E HN 0.216 nan 8.360 nan 0.000 0.406 212 P HA 0.283 nan 4.420 nan 0.000 0.285 212 P C -1.134 176.085 177.300 -0.134 0.000 1.269 212 P CA -0.745 62.288 63.100 -0.111 0.000 0.844 212 P CB 0.903 32.570 31.700 -0.056 0.000 1.094 213 N N -0.228 118.359 118.700 -0.189 0.000 2.242 213 N HA 0.299 5.036 4.740 -0.006 0.000 0.292 213 N C -0.786 174.720 175.510 -0.007 0.000 1.125 213 N CA -0.629 52.333 53.050 -0.148 0.000 0.783 213 N CB 2.118 40.407 38.487 -0.330 0.000 1.558 213 N HN 0.193 nan 8.380 nan 0.000 0.472 214 V N -0.092 119.792 119.914 -0.049 0.000 2.901 214 V HA 0.128 4.244 4.120 -0.006 0.000 0.307 214 V C 1.212 177.246 176.094 -0.100 0.000 1.084 214 V CA 0.145 62.324 62.300 -0.201 0.000 1.184 214 V CB 0.733 32.138 31.823 -0.697 0.000 0.941 214 V HN 0.856 nan 8.190 nan 0.000 0.493 215 S N 1.849 117.494 115.700 -0.093 0.000 2.554 215 S HA 0.171 4.638 4.470 -0.006 0.000 0.226 215 S C 0.663 175.227 174.600 -0.060 0.000 0.980 215 S CA 0.213 58.397 58.200 -0.027 0.000 0.939 215 S CB -0.554 62.696 63.200 0.083 0.000 0.832 215 S HN 1.158 nan 8.310 nan 0.000 0.486 216 Y N 1.250 121.565 120.300 0.024 0.000 2.583 216 Y HA 0.646 5.192 4.550 -0.006 0.000 0.294 216 Y C 0.043 175.941 175.900 -0.003 0.000 1.170 216 Y CA -2.155 55.947 58.100 0.003 0.000 1.265 216 Y CB -1.227 37.240 38.460 0.012 0.000 1.119 216 Y HN 0.264 nan 8.280 nan 0.000 0.522 217 I N -2.157 118.347 120.570 -0.109 0.000 2.918 217 I HA 0.630 4.797 4.170 -0.006 0.000 0.316 217 I C 0.365 176.462 176.117 -0.034 0.000 1.001 217 I CA -1.703 59.564 61.300 -0.054 0.000 1.142 217 I CB 0.885 38.828 38.000 -0.095 0.000 1.356 217 I HN 0.166 nan 8.210 nan 0.000 0.524 218 C N 1.908 121.209 119.300 0.001 0.000 0.177 218 C HA -0.097 4.360 4.460 -0.006 0.000 0.020 218 C C 0.469 175.494 174.990 0.059 0.000 0.172 218 C CA -0.022 59.016 59.018 0.034 0.000 0.519 218 C CB -2.082 25.668 27.740 0.016 0.000 3.210 218 C HN 1.078 nan 8.230 nan 0.000 1.117 219 S N 4.925 120.682 115.700 0.095 0.000 2.576 219 S HA 0.417 4.884 4.470 -0.006 0.000 0.276 219 S C 0.358 175.024 174.600 0.110 0.000 1.339 219 S CA -0.004 58.251 58.200 0.091 0.000 1.039 219 S CB 0.654 63.922 63.200 0.114 0.000 0.902 219 S HN 0.904 nan 8.310 nan 0.000 0.516 220 R N 1.653 122.133 120.500 -0.033 0.000 2.585 220 R HA 0.115 4.452 4.340 -0.006 0.000 0.275 220 R C -0.154 176.037 176.300 -0.182 0.000 1.018 220 R CA 0.307 56.356 56.100 -0.086 0.000 1.072 220 R CB -0.363 29.837 30.300 -0.168 0.000 0.953 220 R HN 0.954 nan 8.270 nan 0.000 0.419 221 Y N -0.799 119.406 120.300 -0.158 0.000 3.722 221 Y HA -0.323 4.223 4.550 -0.006 0.000 0.376 221 Y C 0.244 175.869 175.900 -0.459 0.000 1.345 221 Y CA 0.600 58.462 58.100 -0.397 0.000 1.711 221 Y CB -1.254 36.709 38.460 -0.830 0.000 0.829 221 Y HN 0.628 nan 8.280 nan 0.000 0.398 222 Y N 0.935 121.443 120.300 0.346 0.000 2.481 222 Y HA 0.279 4.825 4.550 -0.005 0.000 0.247 222 Y C 0.895 177.015 175.900 0.367 0.000 1.151 222 Y CA -0.456 57.843 58.100 0.332 0.000 1.238 222 Y CB 0.270 38.849 38.460 0.199 0.000 1.179 222 Y HN -0.160 nan 8.280 nan 0.000 0.524 223 R N 1.466 122.152 120.500 0.309 0.000 2.389 223 R HA 0.503 4.840 4.340 -0.006 0.000 0.295 223 R C 0.296 176.529 176.300 -0.112 0.000 1.075 223 R CA -0.118 56.048 56.100 0.110 0.000 1.005 223 R CB 0.705 31.004 30.300 -0.001 0.000 0.987 223 R HN 0.133 nan 8.270 nan 0.000 0.452 224 A N 5.162 127.764 122.820 -0.363 0.000 2.445 224 A HA 0.210 4.526 4.320 -0.006 0.000 0.242 224 A C -1.399 175.714 177.584 -0.784 0.000 1.075 224 A CA -1.300 50.095 52.037 -1.071 0.000 0.777 224 A CB 0.125 18.813 19.000 -0.520 0.000 1.013 224 A HN 0.470 nan 8.150 nan 0.000 0.493 225 P HA -0.265 nan 4.420 nan 0.000 0.216 225 P C 1.354 178.516 177.300 -0.230 0.000 1.157 225 P CA 1.891 64.672 63.100 -0.531 0.000 0.880 225 P CB 0.035 31.547 31.700 -0.313 0.000 0.791 226 E N 0.027 120.178 120.200 -0.081 0.000 2.209 226 E HA -0.171 4.175 4.350 -0.006 0.000 0.196 226 E C 1.966 178.576 176.600 0.017 0.000 0.993 226 E CA 1.204 57.657 56.400 0.088 0.000 0.819 226 E CB -1.309 28.439 29.700 0.079 0.000 0.745 226 E HN 0.305 nan 8.360 nan 0.000 0.477 227 L N 0.358 121.497 121.223 -0.140 0.000 2.109 227 L HA -0.031 4.305 4.340 -0.006 0.000 0.207 227 L C 2.768 179.570 176.870 -0.113 0.000 1.086 227 L CA 0.729 55.475 54.840 -0.157 0.000 0.760 227 L CB -0.323 41.588 42.059 -0.247 0.000 0.910 227 L HN 0.051 nan 8.230 nan 0.000 0.437 228 I N -0.740 119.706 120.570 -0.207 0.000 2.226 228 I HA -0.287 3.879 4.170 -0.006 0.000 0.245 228 I C 1.700 177.702 176.117 -0.193 0.000 1.100 228 I CA 1.369 62.518 61.300 -0.252 0.000 1.374 228 I CB -0.230 37.508 38.000 -0.438 0.000 1.057 228 I HN 0.102 nan 8.210 nan 0.000 0.413 229 F N 1.415 121.337 119.950 -0.048 0.000 2.802 229 F HA 0.145 4.667 4.527 -0.007 0.000 0.302 229 F C 1.846 177.647 175.800 0.002 0.000 1.211 229 F CA 0.573 58.562 58.000 -0.020 0.000 1.431 229 F CB -1.056 37.924 39.000 -0.034 0.000 1.114 229 F HN 0.219 nan 8.300 nan 0.000 0.567 230 G N 0.066 108.949 108.800 0.139 0.000 2.166 230 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.260 230 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.260 230 G C 0.613 175.592 174.900 0.132 0.000 0.986 230 G CA 0.012 45.184 45.100 0.121 0.000 0.683 230 G HN 0.720 nan 8.290 nan 0.000 0.527 231 A N -0.120 122.791 122.820 0.151 0.000 2.531 231 A HA 0.581 4.898 4.320 -0.006 0.000 0.236 231 A C 1.513 179.234 177.584 0.228 0.000 1.062 231 A CA 1.694 53.829 52.037 0.163 0.000 0.760 231 A CB 0.251 19.355 19.000 0.173 0.000 0.995 231 A HN 1.640 nan 8.150 nan 0.000 0.501 232 T N -1.950 112.691 114.554 0.145 0.000 3.040 232 T HA 0.152 4.498 4.350 -0.006 0.000 0.266 232 T C 0.140 174.771 174.700 -0.116 0.000 1.005 232 T CA 0.512 62.661 62.100 0.082 0.000 0.906 232 T CB 0.026 68.914 68.868 0.034 0.000 1.082 232 T HN 0.686 nan 8.240 nan 0.000 0.531 233 D N 1.082 121.445 120.400 -0.061 0.000 2.559 233 D HA 0.093 4.730 4.640 -0.006 0.000 0.234 233 D C 0.232 176.464 176.300 -0.113 0.000 1.226 233 D CA -0.798 53.125 54.000 -0.130 0.000 0.830 233 D CB -0.955 39.817 40.800 -0.048 0.000 1.028 233 D HN 0.619 nan 8.370 nan 0.000 0.492 234 Y N 0.541 120.839 120.300 -0.005 0.000 2.357 234 Y HA 0.461 5.007 4.550 -0.006 0.000 0.340 234 Y C 0.934 176.830 175.900 -0.006 0.000 1.260 234 Y CA -0.951 57.148 58.100 -0.001 0.000 1.425 234 Y CB 0.188 38.647 38.460 -0.001 0.000 1.326 234 Y HN -0.056 nan 8.280 nan 0.000 0.580 235 T N -2.138 112.525 114.554 0.183 0.000 2.889 235 T HA 0.291 4.638 4.350 -0.006 0.000 0.278 235 T C 0.788 175.567 174.700 0.131 0.000 0.995 235 T CA -0.467 61.685 62.100 0.087 0.000 0.966 235 T CB 1.029 69.922 68.868 0.043 0.000 1.237 235 T HN 0.649 nan 8.240 nan 0.000 0.591 236 S N 0.623 116.312 115.700 -0.018 0.000 2.537 236 S HA -0.053 4.413 4.470 -0.006 0.000 0.240 236 S C 2.037 176.635 174.600 -0.003 0.000 0.981 236 S CA 0.939 59.046 58.200 -0.156 0.000 0.948 236 S CB -0.805 61.964 63.200 -0.718 0.000 0.759 236 S HN 0.863 nan 8.310 nan 0.000 0.531 237 S N 1.793 117.548 115.700 0.091 0.000 2.595 237 S HA -0.035 4.432 4.470 -0.006 0.000 0.235 237 S C 1.657 176.399 174.600 0.237 0.000 0.974 237 S CA 0.540 58.850 58.200 0.184 0.000 0.942 237 S CB -0.962 62.339 63.200 0.168 0.000 0.766 237 S HN 0.785 nan 8.310 nan 0.000 0.536 238 I N -0.853 119.835 120.570 0.197 0.000 2.439 238 I HA -0.036 4.130 4.170 -0.006 0.000 0.251 238 I C 1.548 177.818 176.117 0.256 0.000 1.139 238 I CA 1.314 62.721 61.300 0.178 0.000 1.438 238 I CB -0.454 37.557 38.000 0.019 0.000 1.085 238 I HN -0.037 nan 8.210 nan 0.000 0.427 239 D N 1.577 122.138 120.400 0.267 0.000 2.144 239 D HA -0.097 4.539 4.640 -0.006 0.000 0.200 239 D C 2.506 178.971 176.300 0.276 0.000 0.978 239 D CA 1.243 55.406 54.000 0.271 0.000 0.833 239 D CB -0.127 40.895 40.800 0.369 0.000 0.961 239 D HN 0.311 nan 8.370 nan 0.000 0.470 240 V N 0.789 120.908 119.914 0.342 0.000 2.358 240 V HA -0.176 3.941 4.120 -0.006 0.000 0.246 240 V C 2.164 178.456 176.094 0.329 0.000 1.047 240 V CA 1.141 63.651 62.300 0.350 0.000 1.035 240 V CB -0.436 31.584 31.823 0.327 0.000 0.658 240 V HN 0.400 nan 8.190 nan 0.000 0.452 241 W N 1.111 122.520 121.300 0.183 0.000 2.358 241 W HA -0.198 4.460 4.660 -0.005 0.000 0.303 241 W C 2.434 179.072 176.519 0.198 0.000 1.208 241 W CA 2.018 59.471 57.345 0.181 0.000 1.274 241 W CB -0.469 29.084 29.460 0.154 0.000 1.138 241 W HN 0.329 nan 8.180 nan 0.000 0.515 242 S N 1.110 117.057 115.700 0.413 0.000 2.356 242 S HA -0.168 4.299 4.470 -0.006 0.000 0.223 242 S C 2.166 176.840 174.600 0.124 0.000 1.032 242 S CA 1.892 60.280 58.200 0.313 0.000 1.005 242 S CB -0.895 62.441 63.200 0.227 0.000 0.867 242 S HN 0.355 nan 8.310 nan 0.000 0.449 243 A N 1.477 124.336 122.820 0.065 0.000 1.933 243 A HA 0.063 4.380 4.320 -0.006 0.000 0.218 243 A C 2.332 179.913 177.584 -0.004 0.000 1.175 243 A CA 1.714 53.718 52.037 -0.055 0.000 0.628 243 A CB -1.396 17.524 19.000 -0.133 0.000 0.814 243 A HN 0.525 nan 8.150 nan 0.000 0.444 244 G N -0.943 107.874 108.800 0.029 0.000 2.422 244 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.218 244 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.218 244 G C 1.531 176.363 174.900 -0.113 0.000 1.146 244 G CA 1.323 46.387 45.100 -0.061 0.000 0.769 244 G HN 0.529 nan 8.290 nan 0.000 0.547 245 C N -0.201 119.041 119.300 -0.096 0.000 2.435 245 C HA 0.067 4.524 4.460 -0.006 0.000 0.279 245 C C 3.025 178.081 174.990 0.111 0.000 1.321 245 C CA 0.461 59.477 59.018 -0.004 0.000 1.752 245 C CB -0.759 27.109 27.740 0.214 0.000 1.959 245 C HN 0.288 nan 8.230 nan 0.000 0.500 246 V N 0.784 120.754 119.914 0.093 0.000 2.379 246 V HA -0.164 3.953 4.120 -0.006 0.000 0.245 246 V C 2.339 178.441 176.094 0.012 0.000 1.044 246 V CA 1.802 64.129 62.300 0.044 0.000 1.036 246 V CB -0.678 31.098 31.823 -0.080 0.000 0.664 246 V HN 0.509 nan 8.190 nan 0.000 0.453 247 L N 1.127 122.340 121.223 -0.016 0.000 1.976 247 L HA -0.109 4.228 4.340 -0.006 0.000 0.209 247 L C 2.502 179.337 176.870 -0.058 0.000 1.071 247 L CA 2.548 57.369 54.840 -0.032 0.000 0.746 247 L CB -1.030 41.002 42.059 -0.046 0.000 0.890 247 L HN 0.212 nan 8.230 nan 0.000 0.432 248 A N -0.855 121.944 122.820 -0.036 0.000 1.917 248 A HA -0.321 3.995 4.320 -0.006 0.000 0.219 248 A C 2.335 179.981 177.584 0.102 0.000 1.182 248 A CA 2.093 54.181 52.037 0.085 0.000 0.633 248 A CB -0.878 18.180 19.000 0.096 0.000 0.819 248 A HN 0.675 nan 8.150 nan 0.000 0.448 249 E N -0.314 119.908 120.200 0.038 0.000 2.077 249 E HA -0.144 4.203 4.350 -0.006 0.000 0.193 249 E C 1.928 178.550 176.600 0.036 0.000 0.989 249 E CA 1.025 57.449 56.400 0.040 0.000 0.800 249 E CB -0.194 29.559 29.700 0.088 0.000 0.746 249 E HN 0.651 nan 8.360 nan 0.000 0.452 250 L N 0.441 121.677 121.223 0.021 0.000 2.093 250 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 250 L C 2.439 179.303 176.870 -0.010 0.000 1.085 250 L CA 0.730 55.570 54.840 0.000 0.000 0.755 250 L CB -0.269 41.795 42.059 0.009 0.000 0.904 250 L HN 0.263 nan 8.230 nan 0.000 0.435 251 L N -0.913 120.297 121.223 -0.021 0.000 2.095 251 L HA -0.167 4.169 4.340 -0.006 0.000 0.204 251 L C 2.417 179.347 176.870 0.100 0.000 1.080 251 L CA 0.909 55.726 54.840 -0.040 0.000 0.759 251 L CB -0.299 41.592 42.059 -0.281 0.000 0.914 251 L HN 0.241 nan 8.230 nan 0.000 0.439 252 L N -0.628 120.704 121.223 0.182 0.000 2.131 252 L HA 0.000 4.337 4.340 -0.006 0.000 0.206 252 L C 1.637 178.547 176.870 0.067 0.000 1.087 252 L CA 1.143 56.080 54.840 0.162 0.000 0.767 252 L CB -0.420 41.701 42.059 0.104 0.000 0.917 252 L HN 0.545 nan 8.230 nan 0.000 0.441 253 G N -0.265 108.560 108.800 0.042 0.000 2.179 253 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.220 253 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.220 253 G C 0.054 174.958 174.900 0.007 0.000 0.990 253 G CA 0.254 45.371 45.100 0.028 0.000 0.646 253 G HN 0.491 nan 8.290 nan 0.000 0.517 254 Q N -1.581 118.213 119.800 -0.009 0.000 2.633 254 Q HA 0.613 4.949 4.340 -0.006 0.000 0.289 254 Q C -3.403 172.552 176.000 -0.076 0.000 0.940 254 Q CA -2.096 53.686 55.803 -0.036 0.000 0.785 254 Q CB 1.057 29.762 28.738 -0.054 0.000 1.467 254 Q HN 0.077 nan 8.270 nan 0.000 0.401 255 P HA 0.023 nan 4.420 nan 0.000 0.265 255 P C -0.192 176.922 177.300 -0.311 0.000 1.187 255 P CA 0.166 63.124 63.100 -0.237 0.000 0.766 255 P CB 0.548 31.941 31.700 -0.512 0.000 0.820 256 I N 1.578 121.915 120.570 -0.388 0.000 2.852 256 I HA 0.047 4.213 4.170 -0.006 0.000 0.264 256 I C -0.130 175.633 176.117 -0.589 0.000 1.179 256 I CA 0.773 61.730 61.300 -0.571 0.000 1.480 256 I CB 0.272 37.779 38.000 -0.821 0.000 1.111 256 I HN 0.106 nan 8.210 nan 0.000 0.441 257 F N 3.089 122.904 119.950 -0.224 0.000 2.523 257 F HA 0.474 4.998 4.527 -0.005 0.000 0.322 257 F C -2.345 173.281 175.800 -0.290 0.000 1.361 257 F CA -3.368 54.520 58.000 -0.186 0.000 1.151 257 F CB -0.231 38.748 39.000 -0.036 0.000 1.391 257 F HN -0.069 nan 8.300 nan 0.000 0.566 258 P HA 0.650 nan 4.420 nan 0.000 0.278 258 P C -0.130 177.128 177.300 -0.069 0.000 1.266 258 P CA -0.292 62.514 63.100 -0.489 0.000 0.807 258 P CB 2.395 33.763 31.700 -0.554 0.000 1.094 259 G N 0.363 109.229 108.800 0.110 0.000 2.308 259 G HA2 0.061 4.018 3.960 -0.006 0.000 0.288 259 G HA3 0.061 4.018 3.960 -0.006 0.000 0.288 259 G C -0.328 174.670 174.900 0.163 0.000 1.722 259 G CA -0.462 44.706 45.100 0.114 0.000 0.924 259 G HN 0.300 nan 8.290 nan 0.000 0.732 260 D N -0.158 120.304 120.400 0.102 0.000 2.317 260 D HA 0.113 4.750 4.640 -0.006 0.000 0.211 260 D C 1.743 178.071 176.300 0.047 0.000 0.966 260 D CA 1.644 55.689 54.000 0.074 0.000 0.876 260 D CB 0.506 41.336 40.800 0.050 0.000 0.927 260 D HN 0.690 nan 8.370 nan 0.000 0.519 261 S N -2.280 113.448 115.700 0.047 0.000 2.667 261 S HA 0.582 5.049 4.470 -0.006 0.000 0.292 261 S C 1.332 175.948 174.600 0.027 0.000 1.126 261 S CA -0.352 57.866 58.200 0.030 0.000 0.881 261 S CB 1.696 64.911 63.200 0.025 0.000 1.132 261 S HN -0.035 nan 8.310 nan 0.000 0.492 262 G N 0.463 109.270 108.800 0.010 0.000 2.422 262 G HA2 -0.107 3.849 3.960 -0.006 0.000 0.218 262 G HA3 -0.107 3.849 3.960 -0.006 0.000 0.218 262 G C 1.148 176.051 174.900 0.004 0.000 1.146 262 G CA 1.091 46.180 45.100 -0.019 0.000 0.769 262 G HN 0.687 nan 8.290 nan 0.000 0.547 263 V N 1.557 121.509 119.914 0.064 0.000 2.255 263 V HA -0.188 3.928 4.120 -0.006 0.000 0.247 263 V C 2.563 178.746 176.094 0.148 0.000 1.051 263 V CA 2.176 64.575 62.300 0.164 0.000 1.018 263 V CB -0.504 31.380 31.823 0.102 0.000 0.641 263 V HN 0.281 nan 8.190 nan 0.000 0.445 264 D N -0.188 120.260 120.400 0.080 0.000 2.104 264 D HA -0.206 4.431 4.640 -0.006 0.000 0.194 264 D C 2.344 178.663 176.300 0.031 0.000 0.994 264 D CA 1.477 55.513 54.000 0.061 0.000 0.830 264 D CB -0.279 40.549 40.800 0.047 0.000 0.959 264 D HN 0.553 nan 8.370 nan 0.000 0.452 265 Q N 0.124 119.934 119.800 0.016 0.000 2.096 265 Q HA -0.089 4.248 4.340 -0.006 0.000 0.204 265 Q C 2.554 178.485 176.000 -0.115 0.000 0.982 265 Q CA 0.767 56.562 55.803 -0.014 0.000 0.850 265 Q CB -0.103 28.637 28.738 0.003 0.000 0.901 265 Q HN 0.314 nan 8.270 nan 0.000 0.422 266 L N -0.244 120.889 121.223 -0.151 0.000 2.093 266 L HA -0.170 4.166 4.340 -0.006 0.000 0.208 266 L C 2.308 179.014 176.870 -0.272 0.000 1.085 266 L CA 0.662 55.322 54.840 -0.301 0.000 0.755 266 L CB -0.415 41.375 42.059 -0.449 0.000 0.904 266 L HN 0.121 nan 8.230 nan 0.000 0.435 267 V N -0.361 119.503 119.914 -0.085 0.000 2.332 267 V HA -0.246 3.870 4.120 -0.006 0.000 0.248 267 V C 2.544 178.594 176.094 -0.074 0.000 1.055 267 V CA 1.584 63.876 62.300 -0.014 0.000 1.038 267 V CB -0.442 31.442 31.823 0.101 0.000 0.651 267 V HN 0.430 nan 8.190 nan 0.000 0.450 268 E N -0.086 120.070 120.200 -0.073 0.000 2.072 268 E HA -0.135 4.212 4.350 -0.006 0.000 0.191 268 E C 2.163 178.679 176.600 -0.140 0.000 0.985 268 E CA 1.265 57.640 56.400 -0.042 0.000 0.801 268 E CB -0.283 29.459 29.700 0.070 0.000 0.750 268 E HN 0.573 nan 8.360 nan 0.000 0.452 269 I N 0.836 121.151 120.570 -0.424 0.000 2.226 269 I HA -0.250 3.916 4.170 -0.006 0.000 0.245 269 I C 2.413 178.330 176.117 -0.333 0.000 1.100 269 I CA 0.914 61.751 61.300 -0.772 0.000 1.374 269 I CB -0.227 37.345 38.000 -0.712 0.000 1.057 269 I HN 0.032 nan 8.210 nan 0.000 0.413 270 I N 0.587 121.042 120.570 -0.192 0.000 2.286 270 I HA -0.280 3.887 4.170 -0.006 0.000 0.248 270 I C 2.354 178.420 176.117 -0.085 0.000 1.115 270 I CA 1.352 62.611 61.300 -0.069 0.000 1.392 270 I CB -0.392 37.548 38.000 -0.099 0.000 1.065 270 I HN 0.157 nan 8.210 nan 0.000 0.418 271 K N 0.173 120.498 120.400 -0.126 0.000 2.281 271 K HA -0.136 4.181 4.320 -0.006 0.000 0.203 271 K C 1.818 178.253 176.600 -0.274 0.000 1.046 271 K CA 1.099 57.284 56.287 -0.170 0.000 0.938 271 K CB 0.062 32.446 32.500 -0.195 0.000 0.737 271 K HN 0.256 nan 8.250 nan 0.000 0.458 272 V N 0.243 119.999 119.914 -0.264 0.000 2.908 272 V HA -0.019 4.098 4.120 -0.006 0.000 0.240 272 V C 1.557 177.468 176.094 -0.306 0.000 1.117 272 V CA 0.626 62.694 62.300 -0.387 0.000 1.133 272 V CB 0.087 31.617 31.823 -0.489 0.000 0.857 272 V HN 0.187 nan 8.190 nan 0.000 0.478 273 L N 0.660 121.775 121.223 -0.180 0.000 2.592 273 L HA 0.497 4.834 4.340 -0.006 0.000 0.227 273 L C 1.170 178.109 176.870 0.115 0.000 1.127 273 L CA 0.668 55.480 54.840 -0.047 0.000 0.884 273 L CB -0.841 41.075 42.059 -0.237 0.000 1.065 273 L HN 0.511 nan 8.230 nan 0.000 0.457 274 G N 0.570 109.419 108.800 0.081 0.000 2.782 274 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.228 274 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.228 274 G C -0.205 174.797 174.900 0.170 0.000 1.372 274 G CA -0.541 44.629 45.100 0.117 0.000 0.862 274 G HN 0.067 nan 8.290 nan 0.000 0.547 275 T N 3.174 117.789 114.554 0.101 0.000 2.897 275 T HA 0.553 4.900 4.350 -0.006 0.000 0.294 275 T C -2.024 172.660 174.700 -0.027 0.000 1.004 275 T CA -0.184 61.937 62.100 0.035 0.000 1.106 275 T CB 1.338 70.217 68.868 0.018 0.000 0.949 275 T HN 0.554 nan 8.240 nan 0.000 0.520 276 P HA 0.205 nan 4.420 nan 0.000 0.276 276 P C 0.314 177.485 177.300 -0.215 0.000 1.235 276 P CA -0.475 62.335 63.100 -0.482 0.000 0.772 276 P CB 0.208 31.408 31.700 -0.833 0.000 0.871 277 T N 0.019 114.495 114.554 -0.131 0.000 2.766 277 T HA 0.131 4.478 4.350 -0.006 0.000 0.295 277 T C 1.316 175.953 174.700 -0.105 0.000 1.024 277 T CA -0.430 61.626 62.100 -0.073 0.000 1.018 277 T CB 0.734 69.588 68.868 -0.023 0.000 1.002 277 T HN 0.321 nan 8.240 nan 0.000 0.532 278 R N -0.082 120.373 120.500 -0.076 0.000 2.092 278 R HA -0.100 4.236 4.340 -0.006 0.000 0.231 278 R C 2.276 178.524 176.300 -0.087 0.000 1.119 278 R CA 1.062 57.110 56.100 -0.087 0.000 0.970 278 R CB -0.227 30.037 30.300 -0.060 0.000 0.864 278 R HN 0.741 nan 8.270 nan 0.000 0.440 279 E N 0.933 121.099 120.200 -0.058 0.000 2.077 279 E HA -0.207 4.139 4.350 -0.006 0.000 0.193 279 E C 1.881 178.452 176.600 -0.049 0.000 0.989 279 E CA 1.424 57.799 56.400 -0.041 0.000 0.800 279 E CB -0.002 29.690 29.700 -0.014 0.000 0.746 279 E HN 0.482 nan 8.360 nan 0.000 0.452 280 Q N -0.243 119.522 119.800 -0.059 0.000 2.170 280 Q HA -0.077 4.260 4.340 -0.006 0.000 0.203 280 Q C 2.361 178.282 176.000 -0.132 0.000 0.976 280 Q CA 0.995 56.763 55.803 -0.058 0.000 0.858 280 Q CB -0.036 28.662 28.738 -0.067 0.000 0.907 280 Q HN 0.334 nan 8.270 nan 0.000 0.433 281 I N 0.184 120.629 120.570 -0.208 0.000 2.439 281 I HA -0.224 3.942 4.170 -0.006 0.000 0.251 281 I C 2.562 178.533 176.117 -0.243 0.000 1.139 281 I CA 0.782 61.894 61.300 -0.313 0.000 1.438 281 I CB -0.210 37.582 38.000 -0.348 0.000 1.085 281 I HN 0.129 nan 8.210 nan 0.000 0.427 282 R N 1.383 121.794 120.500 -0.149 0.000 2.115 282 R HA -0.142 4.194 4.340 -0.006 0.000 0.226 282 R C 1.823 178.083 176.300 -0.067 0.000 1.100 282 R CA 1.344 57.383 56.100 -0.102 0.000 0.980 282 R CB 0.022 30.280 30.300 -0.069 0.000 0.875 282 R HN 0.400 nan 8.270 nan 0.000 0.445 283 E N -0.324 119.850 120.200 -0.044 0.000 2.358 283 E HA -0.090 4.257 4.350 -0.006 0.000 0.195 283 E C 1.828 178.434 176.600 0.010 0.000 1.010 283 E CA 0.856 57.254 56.400 -0.004 0.000 0.856 283 E CB 0.159 29.873 29.700 0.022 0.000 0.795 283 E HN 0.416 nan 8.360 nan 0.000 0.504 284 M N -0.172 119.419 119.600 -0.015 0.000 2.325 284 M HA 0.083 4.559 4.480 -0.006 0.000 0.265 284 M C 0.317 176.623 176.300 0.011 0.000 1.094 284 M CA 0.316 55.631 55.300 0.025 0.000 1.161 284 M CB 0.034 32.665 32.600 0.051 0.000 1.358 284 M HN -0.058 nan 8.290 nan 0.000 0.446 294 P HA 0.021 nan 4.420 nan 0.000 0.257 294 P C -0.551 176.814 177.300 0.109 0.000 1.269 294 P CA 0.055 63.216 63.100 0.102 0.000 1.122 294 P CB 0.287 32.031 31.700 0.073 0.000 1.285 295 Q N 3.158 123.011 119.800 0.089 0.000 2.436 295 Q HA -0.029 4.308 4.340 -0.006 0.000 0.326 295 Q C -0.506 175.525 176.000 0.052 0.000 1.079 295 Q CA 0.761 56.605 55.803 0.067 0.000 1.049 295 Q CB 0.110 28.877 28.738 0.048 0.000 1.047 295 Q HN 0.448 nan 8.270 nan 0.000 0.386 296 I N 3.568 124.167 120.570 0.048 0.000 2.892 296 I HA 0.405 4.571 4.170 -0.006 0.000 0.306 296 I C -0.188 175.956 176.117 0.044 0.000 1.078 296 I CA -1.084 60.240 61.300 0.039 0.000 1.032 296 I CB 2.233 40.250 38.000 0.028 0.000 1.229 296 I HN 0.555 nan 8.210 nan 0.000 0.435 297 K N 1.658 122.086 120.400 0.046 0.000 2.240 297 K HA 0.659 4.975 4.320 -0.006 0.000 0.237 297 K C -0.261 176.379 176.600 0.067 0.000 1.027 297 K CA -0.773 55.546 56.287 0.054 0.000 0.937 297 K CB 0.868 33.396 32.500 0.046 0.000 1.171 297 K HN 0.660 nan 8.250 nan 0.000 0.479 298 A N 1.496 124.360 122.820 0.072 0.000 2.545 298 A HA -0.056 4.261 4.320 -0.006 0.000 0.253 298 A C -0.608 177.018 177.584 0.069 0.000 1.074 298 A CA 0.382 52.467 52.037 0.081 0.000 0.760 298 A CB -0.681 18.370 19.000 0.086 0.000 1.005 298 A HN 0.700 nan 8.150 nan 0.000 0.506 299 H N 3.816 122.847 119.070 -0.065 0.000 2.690 299 H HA 0.454 5.006 4.556 -0.006 0.000 0.289 299 H C -2.548 172.716 175.328 -0.108 0.000 1.089 299 H CA -1.939 54.039 56.048 -0.116 0.000 1.299 299 H CB 0.506 30.142 29.762 -0.210 0.000 1.405 299 H HN 0.362 nan 8.280 nan 0.000 0.463 300 P HA -0.117 nan 4.420 nan 0.000 0.254 300 P C 0.068 177.263 177.300 -0.174 0.000 1.186 300 P CA 0.318 63.318 63.100 -0.166 0.000 0.868 300 P CB -0.071 31.534 31.700 -0.157 0.000 0.856 301 W N 2.287 123.549 121.300 -0.063 0.000 2.276 301 W HA -0.249 4.408 4.660 -0.005 0.000 0.307 301 W C 2.267 178.798 176.519 0.019 0.000 1.240 301 W CA 2.006 59.370 57.345 0.032 0.000 1.249 301 W CB -1.955 27.571 29.460 0.109 0.000 1.140 301 W HN 0.254 nan 8.180 nan 0.000 0.519 302 T N -0.175 114.524 114.554 0.241 0.000 2.822 302 T HA -0.282 4.064 4.350 -0.006 0.000 0.270 302 T C 1.639 176.393 174.700 0.089 0.000 1.064 302 T CA 1.814 64.020 62.100 0.176 0.000 1.131 302 T CB -0.303 68.625 68.868 0.100 0.000 0.858 302 T HN -0.027 nan 8.240 nan 0.000 0.483 303 K N 0.970 121.361 120.400 -0.015 0.000 2.148 303 K HA 0.021 4.337 4.320 -0.006 0.000 0.204 303 K C 1.946 178.561 176.600 0.025 0.000 1.050 303 K CA 0.712 56.987 56.287 -0.020 0.000 0.942 303 K CB -0.600 31.813 32.500 -0.145 0.000 0.724 303 K HN 0.188 nan 8.250 nan 0.000 0.446 304 V N 0.509 120.412 119.914 -0.019 0.000 2.358 304 V HA -0.103 4.014 4.120 -0.006 0.000 0.246 304 V C 0.914 176.707 176.094 -0.501 0.000 1.047 304 V CA 1.235 63.349 62.300 -0.311 0.000 1.035 304 V CB -0.440 31.036 31.823 -0.578 0.000 0.658 304 V HN 0.044 nan 8.190 nan 0.000 0.452 305 F N -0.279 119.710 119.950 0.066 0.000 2.410 305 F HA 0.533 5.057 4.527 -0.005 0.000 0.324 305 F C 1.018 176.829 175.800 0.018 0.000 1.093 305 F CA -1.322 56.695 58.000 0.029 0.000 1.028 305 F CB 0.259 39.271 39.000 0.022 0.000 1.309 305 F HN -0.067 nan 8.300 nan 0.000 0.499 306 R N 1.385 122.021 120.500 0.227 0.000 2.679 306 R HA 0.279 4.615 4.340 -0.006 0.000 0.269 306 R C -2.536 173.829 176.300 0.109 0.000 1.076 306 R CA -1.559 54.613 56.100 0.120 0.000 1.160 306 R CB -0.621 29.735 30.300 0.092 0.000 1.054 306 R HN 0.288 nan 8.270 nan 0.000 0.507 307 P HA 0.153 nan 4.420 nan 0.000 0.280 307 P C -0.242 177.086 177.300 0.046 0.000 1.244 307 P CA -0.183 62.951 63.100 0.056 0.000 0.784 307 P CB 1.335 33.060 31.700 0.040 0.000 0.913 308 R N -1.190 119.333 120.500 0.038 0.000 2.148 308 R HA -0.040 4.296 4.340 -0.006 0.000 0.372 308 R C 0.035 176.345 176.300 0.017 0.000 0.246 308 R CA 0.488 56.603 56.100 0.025 0.000 1.421 308 R CB -2.446 27.870 30.300 0.026 0.000 1.823 308 R HN 0.485 nan 8.270 nan 0.000 0.207 309 T N 4.818 119.386 114.554 0.024 0.000 2.902 309 T HA 0.247 4.594 4.350 -0.006 0.000 0.301 309 T C -2.308 172.372 174.700 -0.032 0.000 1.012 309 T CA -0.292 61.798 62.100 -0.017 0.000 1.151 309 T CB 0.921 69.783 68.868 -0.011 0.000 0.946 309 T HN -0.036 nan 8.240 nan 0.000 0.542 310 P HA 0.182 nan 4.420 nan 0.000 0.271 310 P C -1.918 175.339 177.300 -0.072 0.000 1.216 310 P CA -1.391 61.691 63.100 -0.030 0.000 0.776 310 P CB 0.279 31.997 31.700 0.031 0.000 0.881 311 P HA -0.163 nan 4.420 nan 0.000 0.218 311 P C 1.001 178.258 177.300 -0.070 0.000 1.149 311 P CA 1.337 64.413 63.100 -0.040 0.000 0.817 311 P CB 0.149 31.843 31.700 -0.009 0.000 0.785 312 E N -0.212 119.970 120.200 -0.031 0.000 2.077 312 E HA -0.132 4.215 4.350 -0.006 0.000 0.193 312 E C 2.143 178.569 176.600 -0.289 0.000 0.989 312 E CA 1.496 57.909 56.400 0.021 0.000 0.800 312 E CB -1.227 28.596 29.700 0.204 0.000 0.746 312 E HN 0.128 nan 8.360 nan 0.000 0.452 313 A N 0.710 123.180 122.820 -0.582 0.000 1.908 313 A HA -0.182 4.134 4.320 -0.006 0.000 0.218 313 A C 2.255 179.355 177.584 -0.807 0.000 1.181 313 A CA 1.405 52.726 52.037 -1.194 0.000 0.627 313 A CB -0.706 17.653 19.000 -1.068 0.000 0.818 313 A HN 0.217 nan 8.150 nan 0.000 0.445 314 I N -0.424 119.828 120.570 -0.530 0.000 2.315 314 I HA -0.222 3.944 4.170 -0.006 0.000 0.248 314 I C 2.922 178.795 176.117 -0.407 0.000 1.117 314 I CA 0.858 61.928 61.300 -0.384 0.000 1.404 314 I CB -0.344 37.596 38.000 -0.100 0.000 1.071 314 I HN 0.355 nan 8.210 nan 0.000 0.419 315 A N 0.959 123.602 122.820 -0.296 0.000 1.877 315 A HA -0.181 4.135 4.320 -0.006 0.000 0.216 315 A C 2.393 179.809 177.584 -0.279 0.000 1.186 315 A CA 1.308 53.227 52.037 -0.196 0.000 0.620 315 A CB -0.800 18.201 19.000 0.003 0.000 0.822 315 A HN 0.408 nan 8.150 nan 0.000 0.443 316 L N -0.558 120.370 121.223 -0.491 0.000 2.017 316 L HA -0.233 4.104 4.340 -0.006 0.000 0.208 316 L C 2.651 179.222 176.870 -0.498 0.000 1.073 316 L CA 1.877 56.309 54.840 -0.681 0.000 0.745 316 L CB -0.511 40.960 42.059 -0.981 0.000 0.894 316 L HN 0.539 nan 8.230 nan 0.000 0.432 317 C N -0.238 118.713 119.300 -0.581 0.000 2.413 317 C HA -0.196 4.261 4.460 -0.006 0.000 0.276 317 C C 3.259 177.790 174.990 -0.764 0.000 1.236 317 C CA 1.398 60.054 59.018 -0.604 0.000 1.735 317 C CB -0.947 26.405 27.740 -0.646 0.000 2.031 317 C HN 0.776 nan 8.230 nan 0.000 0.474 318 S N 0.607 115.702 115.700 -1.008 0.000 2.399 318 S HA -0.141 4.325 4.470 -0.006 0.000 0.231 318 S C 1.737 176.153 174.600 -0.306 0.000 1.022 318 S CA 1.089 58.772 58.200 -0.861 0.000 0.983 318 S CB -0.390 62.329 63.200 -0.802 0.000 0.803 318 S HN 0.528 nan 8.310 nan 0.000 0.480 319 R N 0.791 121.145 120.500 -0.243 0.000 2.275 319 R HA 0.369 4.705 4.340 -0.006 0.000 0.199 319 R C 1.844 178.114 176.300 -0.049 0.000 0.989 319 R CA 0.326 56.373 56.100 -0.089 0.000 1.016 319 R CB -0.827 29.447 30.300 -0.043 0.000 0.918 319 R HN 0.492 nan 8.270 nan 0.000 0.473 320 L N -0.349 120.814 121.223 -0.101 0.000 2.269 320 L HA 0.164 4.500 4.340 -0.006 0.000 0.200 320 L C 0.809 177.691 176.870 0.020 0.000 1.069 320 L CA 0.285 55.113 54.840 -0.020 0.000 0.804 320 L CB -0.048 41.988 42.059 -0.039 0.000 0.987 320 L HN -0.061 nan 8.230 nan 0.000 0.468 321 L N 1.976 123.142 121.223 -0.096 0.000 2.399 321 L HA 0.175 4.512 4.340 -0.006 0.000 0.257 321 L C -0.318 176.689 176.870 0.228 0.000 1.236 321 L CA 0.105 54.849 54.840 -0.160 0.000 1.144 321 L CB -0.331 41.611 42.059 -0.195 0.000 1.379 321 L HN 0.169 nan 8.230 nan 0.000 0.414 322 E N 0.489 120.930 120.200 0.402 0.000 2.199 322 E HA 0.157 4.503 4.350 -0.006 0.000 0.269 322 E C 0.013 176.837 176.600 0.372 0.000 0.899 322 E CA -0.649 55.947 56.400 0.325 0.000 0.772 322 E CB 1.938 31.779 29.700 0.236 0.000 1.155 322 E HN 0.278 nan 8.360 nan 0.000 0.408 323 Y N 1.333 121.807 120.300 0.289 0.000 2.097 323 Y HA -0.165 4.382 4.550 -0.005 0.000 0.282 323 Y C 1.460 177.427 175.900 0.112 0.000 1.152 323 Y CA 0.939 59.129 58.100 0.150 0.000 1.136 323 Y CB 0.139 38.663 38.460 0.107 0.000 0.975 323 Y HN 0.279 nan 8.280 nan 0.000 0.498 324 T N 2.993 117.722 114.554 0.291 0.000 2.761 324 T HA 0.003 4.349 4.350 -0.006 0.000 0.287 324 T C -1.792 173.011 174.700 0.171 0.000 0.931 324 T CA -0.976 61.234 62.100 0.184 0.000 1.164 324 T CB 0.832 69.788 68.868 0.147 0.000 0.876 324 T HN 0.099 nan 8.240 nan 0.000 0.534 325 P HA -0.152 nan 4.420 nan 0.000 0.215 325 P C 1.876 179.254 177.300 0.130 0.000 1.157 325 P CA 1.166 64.353 63.100 0.144 0.000 0.874 325 P CB -0.114 31.657 31.700 0.119 0.000 0.790 326 T N -3.702 110.913 114.554 0.103 0.000 3.051 326 T HA 0.057 4.404 4.350 -0.006 0.000 0.269 326 T C 1.669 176.422 174.700 0.089 0.000 1.127 326 T CA 0.964 63.115 62.100 0.085 0.000 1.107 326 T CB -0.825 68.082 68.868 0.064 0.000 0.898 326 T HN 0.016 nan 8.240 nan 0.000 0.517 327 A N 1.131 124.015 122.820 0.107 0.000 2.147 327 A HA 0.313 4.630 4.320 -0.006 0.000 0.211 327 A C 1.332 178.980 177.584 0.106 0.000 1.160 327 A CA -0.433 51.665 52.037 0.101 0.000 0.781 327 A CB -0.170 18.898 19.000 0.113 0.000 0.842 327 A HN 0.507 nan 8.150 nan 0.000 0.475 328 R N 0.020 120.599 120.500 0.131 0.000 2.594 328 R HA 0.402 4.738 4.340 -0.006 0.000 0.272 328 R C -0.380 175.977 176.300 0.095 0.000 1.074 328 R CA -0.374 55.804 56.100 0.131 0.000 1.105 328 R CB 0.385 30.799 30.300 0.190 0.000 1.008 328 R HN 0.327 nan 8.270 nan 0.000 0.472 329 L N 1.324 122.584 121.223 0.062 0.000 2.483 329 L HA 0.014 4.350 4.340 -0.006 0.000 0.277 329 L C 1.175 178.074 176.870 0.047 0.000 1.248 329 L CA 0.244 55.104 54.840 0.033 0.000 0.825 329 L CB 0.039 42.087 42.059 -0.018 0.000 1.096 329 L HN 0.766 nan 8.230 nan 0.000 0.512 330 T N -2.025 112.552 114.554 0.038 0.000 2.902 330 T HA 0.286 4.633 4.350 -0.006 0.000 0.280 330 T C -1.955 172.759 174.700 0.023 0.000 0.992 330 T CA -1.839 60.306 62.100 0.075 0.000 1.015 330 T CB 1.554 70.467 68.868 0.075 0.000 1.044 330 T HN 0.311 nan 8.240 nan 0.000 0.520 331 P HA -0.090 nan 4.420 nan 0.000 0.214 331 P C 1.681 178.951 177.300 -0.050 0.000 1.163 331 P CA 0.496 63.626 63.100 0.049 0.000 0.889 331 P CB -0.056 31.718 31.700 0.125 0.000 0.790 332 L N -0.084 121.148 121.223 0.015 0.000 2.012 332 L HA -0.185 4.151 4.340 -0.006 0.000 0.210 332 L C 2.154 179.007 176.870 -0.027 0.000 1.073 332 L CA 1.904 56.746 54.840 0.003 0.000 0.748 332 L CB -1.330 40.740 42.059 0.020 0.000 0.891 332 L HN -0.021 nan 8.230 nan 0.000 0.431 333 E N -1.210 118.976 120.200 -0.023 0.000 2.153 333 E HA -0.220 4.127 4.350 -0.006 0.000 0.194 333 E C 2.146 178.740 176.600 -0.009 0.000 0.988 333 E CA 0.981 57.376 56.400 -0.009 0.000 0.811 333 E CB -0.187 29.514 29.700 0.002 0.000 0.746 333 E HN 0.607 nan 8.360 nan 0.000 0.466 334 A N 0.403 123.139 122.820 -0.140 0.000 1.897 334 A HA -0.161 4.156 4.320 -0.006 0.000 0.215 334 A C 2.362 179.963 177.584 0.028 0.000 1.181 334 A CA 0.937 52.826 52.037 -0.247 0.000 0.620 334 A CB -0.695 17.672 19.000 -1.056 0.000 0.821 334 A HN 0.364 nan 8.150 nan 0.000 0.443 335 C N -0.742 118.513 119.300 -0.075 0.000 2.413 335 C HA 0.025 4.482 4.460 -0.006 0.000 0.277 335 C C 2.992 178.184 174.990 0.336 0.000 1.265 335 C CA 0.877 59.900 59.018 0.009 0.000 1.752 335 C CB -1.298 26.383 27.740 -0.099 0.000 1.998 335 C HN 0.672 nan 8.230 nan 0.000 0.489 336 A N -0.995 121.961 122.820 0.227 0.000 2.259 336 A HA 0.017 4.334 4.320 -0.006 0.000 0.208 336 A C 0.859 178.587 177.584 0.240 0.000 1.201 336 A CA 0.246 52.410 52.037 0.212 0.000 0.824 336 A CB -0.791 18.259 19.000 0.083 0.000 0.838 336 A HN 0.782 nan 8.150 nan 0.000 0.485 337 H N 0.878 120.098 119.070 0.251 0.000 2.790 337 H HA 0.105 4.657 4.556 -0.006 0.000 0.358 337 H C 1.634 177.058 175.328 0.161 0.000 1.103 337 H CA 0.835 56.984 56.048 0.168 0.000 1.426 337 H CB 1.176 31.023 29.762 0.142 0.000 1.424 337 H HN 0.348 nan 8.280 nan 0.000 0.599 338 S N 4.267 119.931 115.700 -0.060 0.000 2.419 338 S HA -0.214 4.253 4.470 -0.006 0.000 0.235 338 S C 2.026 176.733 174.600 0.178 0.000 1.019 338 S CA 0.956 59.188 58.200 0.054 0.000 0.982 338 S CB -0.595 62.563 63.200 -0.070 0.000 0.789 338 S HN 0.643 nan 8.310 nan 0.000 0.490 339 F N 2.191 122.244 119.950 0.171 0.000 2.236 339 F HA 0.044 4.567 4.527 -0.005 0.000 0.302 339 F C 0.952 176.539 175.800 -0.356 0.000 1.073 339 F CA 0.483 58.349 58.000 -0.223 0.000 1.336 339 F CB -0.543 38.119 39.000 -0.562 0.000 1.040 339 F HN 0.218 nan 8.300 nan 0.000 0.507 340 F N -0.046 119.916 119.950 0.021 0.000 2.660 340 F HA 0.138 4.662 4.527 -0.006 0.000 0.302 340 F C 1.708 177.475 175.800 -0.055 0.000 1.103 340 F CA -0.300 57.637 58.000 -0.105 0.000 1.340 340 F CB -0.797 38.275 39.000 0.119 0.000 1.048 340 F HN -0.143 nan 8.300 nan 0.000 0.551 341 D N 0.677 121.123 120.400 0.075 0.000 2.178 341 D HA -0.223 4.413 4.640 -0.006 0.000 0.201 341 D C 2.182 178.495 176.300 0.022 0.000 0.980 341 D CA 1.150 55.188 54.000 0.063 0.000 0.842 341 D CB -0.139 40.681 40.800 0.034 0.000 0.948 341 D HN 0.458 nan 8.370 nan 0.000 0.472 342 E N 0.447 120.621 120.200 -0.043 0.000 2.153 342 E HA -0.139 4.208 4.350 -0.006 0.000 0.194 342 E C 1.986 178.565 176.600 -0.035 0.000 0.988 342 E CA 0.529 56.894 56.400 -0.058 0.000 0.811 342 E CB -0.091 29.540 29.700 -0.116 0.000 0.746 342 E HN 0.265 nan 8.360 nan 0.000 0.466 343 L N 0.022 121.226 121.223 -0.031 0.000 2.291 343 L HA -0.037 4.299 4.340 -0.006 0.000 0.214 343 L C 2.419 179.380 176.870 0.151 0.000 1.120 343 L CA 0.697 55.513 54.840 -0.040 0.000 0.799 343 L CB -0.199 41.731 42.059 -0.214 0.000 0.925 343 L HN 0.049 nan 8.230 nan 0.000 0.446 344 R N -0.543 120.069 120.500 0.187 0.000 2.310 344 R HA 0.022 4.359 4.340 -0.006 0.000 0.202 344 R C 0.415 176.829 176.300 0.191 0.000 0.933 344 R CA -0.134 56.127 56.100 0.270 0.000 1.054 344 R CB 0.015 30.414 30.300 0.164 0.000 0.985 344 R HN 0.223 nan 8.270 nan 0.000 0.489 345 D N 0.827 121.279 120.400 0.088 0.000 2.389 345 D HA 0.018 4.655 4.640 -0.006 0.000 0.247 345 D C -1.776 174.465 176.300 -0.099 0.000 1.128 345 D CA -1.788 52.205 54.000 -0.012 0.000 0.884 345 D CB 1.724 42.503 40.800 -0.034 0.000 1.194 345 D HN -0.102 nan 8.370 nan 0.000 0.441 346 P HA -0.030 nan 4.420 nan 0.000 0.221 346 P C 0.585 177.731 177.300 -0.258 0.000 1.150 346 P CA 0.688 63.418 63.100 -0.616 0.000 0.800 346 P CB 0.358 31.645 31.700 -0.688 0.000 0.787 347 N N -0.966 117.640 118.700 -0.158 0.000 2.353 347 N HA 0.006 4.743 4.740 -0.006 0.000 0.185 347 N C 0.383 175.852 175.510 -0.070 0.000 1.098 347 N CA 0.056 53.048 53.050 -0.096 0.000 0.872 347 N CB -0.183 38.256 38.487 -0.079 0.000 0.970 347 N HN 0.043 nan 8.380 nan 0.000 0.467 348 V N 2.152 122.028 119.914 -0.064 0.000 2.720 348 V HA -0.057 4.059 4.120 -0.006 0.000 0.307 348 V C -0.146 175.917 176.094 -0.051 0.000 1.071 348 V CA 0.604 62.870 62.300 -0.057 0.000 1.199 348 V CB 0.270 32.065 31.823 -0.047 0.000 0.900 348 V HN 0.086 nan 8.190 nan 0.000 0.494 349 K N 5.490 125.852 120.400 -0.064 0.000 2.509 349 K HA 0.539 4.856 4.320 -0.006 0.000 0.266 349 K C -0.991 175.560 176.600 -0.081 0.000 0.987 349 K CA -0.747 55.506 56.287 -0.056 0.000 0.868 349 K CB 1.864 34.339 32.500 -0.042 0.000 1.421 349 K HN 0.579 nan 8.250 nan 0.000 0.444 350 L N 1.858 123.043 121.223 -0.063 0.000 2.453 350 L HA 0.206 4.543 4.340 -0.006 0.000 0.261 350 L C -1.247 175.580 176.870 -0.072 0.000 1.179 350 L CA -1.702 53.088 54.840 -0.084 0.000 0.813 350 L CB 0.282 42.337 42.059 -0.008 0.000 1.110 350 L HN 0.320 nan 8.230 nan 0.000 0.466 351 P HA -0.136 nan 4.420 nan 0.000 0.221 351 P C 0.537 177.848 177.300 0.018 0.000 1.145 351 P CA 0.984 64.056 63.100 -0.048 0.000 0.795 351 P CB -0.018 31.656 31.700 -0.043 0.000 0.775 352 N N -1.328 117.401 118.700 0.048 0.000 2.370 352 N HA 0.081 4.818 4.740 -0.006 0.000 0.198 352 N C 1.264 176.791 175.510 0.029 0.000 1.156 352 N CA 0.635 53.717 53.050 0.053 0.000 0.839 352 N CB -0.849 37.686 38.487 0.080 0.000 0.989 352 N HN 0.177 nan 8.380 nan 0.000 0.468 353 G N 0.008 108.815 108.800 0.011 0.000 2.284 353 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.247 353 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.247 353 G C 0.280 175.183 174.900 0.004 0.000 1.012 353 G CA 0.150 45.252 45.100 0.004 0.000 0.618 353 G HN 0.495 nan 8.290 nan 0.000 0.521 354 R N 1.110 121.618 120.500 0.013 0.000 2.801 354 R HA 0.388 4.725 4.340 -0.006 0.000 0.273 354 R C -0.152 176.150 176.300 0.003 0.000 1.080 354 R CA -0.111 55.997 56.100 0.013 0.000 1.197 354 R CB 0.305 30.620 30.300 0.025 0.000 1.109 354 R HN 0.305 nan 8.270 nan 0.000 0.535 355 D N 0.790 121.193 120.400 0.005 0.000 2.354 355 D HA 0.057 4.694 4.640 -0.006 0.000 0.247 355 D C 0.224 176.521 176.300 -0.005 0.000 1.138 355 D CA 0.118 54.118 54.000 0.000 0.000 0.958 355 D CB 0.984 41.789 40.800 0.009 0.000 1.144 355 D HN 0.485 nan 8.370 nan 0.000 0.458 356 T N -1.567 112.977 114.554 -0.017 0.000 2.828 356 T HA 0.426 4.773 4.350 -0.006 0.000 0.290 356 T C -2.230 172.444 174.700 -0.044 0.000 1.019 356 T CA -1.263 60.813 62.100 -0.039 0.000 1.031 356 T CB 0.723 69.546 68.868 -0.076 0.000 1.001 356 T HN 0.055 nan 8.240 nan 0.000 0.531 357 P HA 0.427 nan 4.420 nan 0.000 0.277 357 P C -0.653 176.576 177.300 -0.118 0.000 1.276 357 P CA -0.714 62.349 63.100 -0.061 0.000 0.788 357 P CB -0.025 31.651 31.700 -0.040 0.000 1.114 358 A N 0.672 123.422 122.820 -0.116 0.000 2.524 358 A HA 0.180 4.496 4.320 -0.006 0.000 0.250 358 A C 0.566 177.994 177.584 -0.260 0.000 1.078 358 A CA 0.457 52.398 52.037 -0.159 0.000 0.761 358 A CB -1.004 17.915 19.000 -0.136 0.000 1.012 358 A HN 0.571 nan 8.150 nan 0.000 0.500 359 L N 1.086 122.032 121.223 -0.461 0.000 3.128 359 L HA 0.231 4.568 4.340 -0.006 0.000 0.277 359 L C 0.360 176.841 176.870 -0.648 0.000 1.171 359 L CA 0.352 54.814 54.840 -0.630 0.000 1.008 359 L CB 0.267 41.669 42.059 -1.095 0.000 1.442 359 L HN 0.813 nan 8.230 nan 0.000 0.584 360 F N -0.416 119.524 119.950 -0.017 0.000 2.706 360 F HA 0.162 4.685 4.527 -0.006 0.000 0.313 360 F C 1.244 177.073 175.800 0.048 0.000 1.096 360 F CA -0.651 57.414 58.000 0.109 0.000 1.219 360 F CB 0.227 39.303 39.000 0.127 0.000 1.051 360 F HN 0.081 nan 8.300 nan 0.000 0.568 361 N N 1.636 120.330 118.700 -0.010 0.000 3.105 361 N HA -0.089 4.648 4.740 -0.006 0.000 0.309 361 N C -0.493 174.984 175.510 -0.056 0.000 1.291 361 N CA 0.065 53.107 53.050 -0.014 0.000 1.153 361 N CB -1.200 37.237 38.487 -0.083 0.000 1.447 361 N HN 0.103 nan 8.380 nan 0.000 0.555 362 F N 0.995 120.999 119.950 0.090 0.000 2.553 362 F HA 0.086 4.610 4.527 -0.006 0.000 0.356 362 F C 1.782 177.625 175.800 0.073 0.000 1.142 362 F CA -0.018 58.036 58.000 0.091 0.000 1.322 362 F CB 0.572 39.640 39.000 0.114 0.000 1.126 362 F HN 0.098 nan 8.300 nan 0.000 0.599 363 T N -1.854 112.868 114.554 0.280 0.000 2.949 363 T HA 0.263 4.609 4.350 -0.006 0.000 0.287 363 T C 0.908 175.725 174.700 0.195 0.000 1.034 363 T CA -0.699 61.518 62.100 0.194 0.000 1.018 363 T CB 1.459 70.426 68.868 0.166 0.000 1.135 363 T HN 0.527 nan 8.240 nan 0.000 0.532 364 T N 0.663 115.294 114.554 0.130 0.000 2.720 364 T HA -0.164 4.182 4.350 -0.006 0.000 0.268 364 T C 1.962 176.715 174.700 0.089 0.000 1.037 364 T CA 1.884 64.039 62.100 0.092 0.000 1.144 364 T CB -0.451 68.450 68.868 0.056 0.000 0.864 364 T HN 0.751 nan 8.240 nan 0.000 0.444 365 Q N 1.443 121.305 119.800 0.102 0.000 2.077 365 Q HA -0.154 4.183 4.340 -0.006 0.000 0.206 365 Q C 2.095 178.169 176.000 0.123 0.000 0.989 365 Q CA 1.947 57.787 55.803 0.062 0.000 0.853 365 Q CB -0.380 28.420 28.738 0.104 0.000 0.907 365 Q HN 0.605 nan 8.270 nan 0.000 0.418 366 E N -0.799 119.560 120.200 0.264 0.000 2.110 366 E HA -0.139 4.208 4.350 -0.006 0.000 0.193 366 E C 1.668 178.408 176.600 0.233 0.000 0.988 366 E CA 1.239 57.843 56.400 0.339 0.000 0.804 366 E CB -0.048 29.940 29.700 0.480 0.000 0.745 366 E HN 0.417 nan 8.360 nan 0.000 0.458 367 L N 0.379 121.701 121.223 0.166 0.000 2.509 367 L HA -0.021 4.316 4.340 -0.006 0.000 0.222 367 L C 2.334 179.225 176.870 0.036 0.000 1.123 367 L CA 0.336 55.216 54.840 0.067 0.000 0.856 367 L CB -0.110 41.961 42.059 0.021 0.000 0.985 367 L HN 0.127 nan 8.230 nan 0.000 0.456 368 S N -0.596 115.126 115.700 0.037 0.000 2.400 368 S HA -0.333 4.134 4.470 -0.006 0.000 0.234 368 S C 2.208 176.813 174.600 0.008 0.000 1.049 368 S CA 1.732 59.936 58.200 0.007 0.000 1.039 368 S CB -0.794 62.393 63.200 -0.022 0.000 0.856 368 S HN 0.515 nan 8.310 nan 0.000 0.465 369 S N 2.568 118.282 115.700 0.024 0.000 2.374 369 S HA -0.216 4.251 4.470 -0.006 0.000 0.227 369 S C 0.804 175.413 174.600 0.016 0.000 1.037 369 S CA 1.536 59.753 58.200 0.029 0.000 1.024 369 S CB -0.702 62.531 63.200 0.055 0.000 0.861 369 S HN 0.859 nan 8.310 nan 0.000 0.456 370 N N -0.639 118.065 118.700 0.006 0.000 3.111 370 N HA 0.240 4.977 4.740 -0.006 0.000 0.200 370 N C -2.808 172.689 175.510 -0.021 0.000 1.464 370 N CA -0.928 52.119 53.050 -0.006 0.000 0.758 370 N CB 0.914 39.399 38.487 -0.004 0.000 1.548 370 N HN -0.002 nan 8.380 nan 0.000 0.595 371 P HA -0.136 nan 4.420 nan 0.000 0.217 371 P C -1.622 175.655 177.300 -0.038 0.000 1.158 371 P CA 1.396 64.480 63.100 -0.026 0.000 0.887 371 P CB -0.456 31.235 31.700 -0.013 0.000 0.792 372 P HA -0.122 nan 4.420 nan 0.000 0.224 372 P C 1.151 178.424 177.300 -0.046 0.000 1.142 372 P CA 1.067 64.148 63.100 -0.032 0.000 0.778 372 P CB -0.557 31.129 31.700 -0.023 0.000 0.764 373 L N -1.849 119.338 121.223 -0.061 0.000 2.395 373 L HA -0.027 4.309 4.340 -0.006 0.000 0.218 373 L C 2.291 179.087 176.870 -0.122 0.000 1.130 373 L CA 0.602 55.393 54.840 -0.081 0.000 0.826 373 L CB -0.788 41.219 42.059 -0.087 0.000 0.941 373 L HN -0.020 nan 8.230 nan 0.000 0.451 374 A N 0.448 123.189 122.820 -0.131 0.000 1.986 374 A HA -0.275 4.042 4.320 -0.006 0.000 0.220 374 A C 2.446 179.968 177.584 -0.104 0.000 1.171 374 A CA 2.302 54.247 52.037 -0.152 0.000 0.640 374 A CB -0.943 17.999 19.000 -0.097 0.000 0.811 374 A HN 0.513 nan 8.150 nan 0.000 0.451 375 T N -2.038 112.472 114.554 -0.073 0.000 2.897 375 T HA -0.080 4.266 4.350 -0.006 0.000 0.271 375 T C 1.582 176.249 174.700 -0.055 0.000 1.084 375 T CA 1.773 63.839 62.100 -0.057 0.000 1.123 375 T CB -0.447 68.396 68.868 -0.042 0.000 0.865 375 T HN 0.441 nan 8.240 nan 0.000 0.496 376 I N -0.649 119.888 120.570 -0.055 0.000 3.300 376 I HA 0.224 4.391 4.170 -0.006 0.000 0.279 376 I C 2.321 178.433 176.117 -0.010 0.000 1.172 376 I CA 0.062 61.346 61.300 -0.026 0.000 1.431 376 I CB -0.030 37.968 38.000 -0.003 0.000 1.240 376 I HN 0.133 nan 8.210 nan 0.000 0.453 377 L N 1.287 122.478 121.223 -0.052 0.000 2.079 377 L HA -0.089 4.248 4.340 -0.006 0.000 0.210 377 L C 0.929 177.857 176.870 0.097 0.000 1.081 377 L CA 1.264 56.091 54.840 -0.022 0.000 0.752 377 L CB -0.129 41.646 42.059 -0.473 0.000 0.896 377 L HN 0.170 nan 8.230 nan 0.000 0.433 378 I N 1.890 122.437 120.570 -0.038 0.000 2.347 378 I HA 0.199 4.365 4.170 -0.006 0.000 0.283 378 I C -2.015 173.952 176.117 -0.250 0.000 1.058 378 I CA -1.949 59.297 61.300 -0.091 0.000 1.202 378 I CB 0.844 38.829 38.000 -0.024 0.000 1.386 378 I HN -0.132 nan 8.210 nan 0.000 0.475 379 P HA 0.106 nan 4.420 nan 0.000 0.268 379 P C -2.268 174.805 177.300 -0.378 0.000 1.208 379 P CA -0.996 61.860 63.100 -0.407 0.000 0.777 379 P CB 0.406 31.792 31.700 -0.524 0.000 0.875 380 P HA -0.235 nan 4.420 nan 0.000 0.217 380 P C 1.595 178.825 177.300 -0.117 0.000 1.162 380 P CA 1.911 64.947 63.100 -0.105 0.000 0.901 380 P CB -0.702 30.983 31.700 -0.024 0.000 0.793 381 H N -1.319 117.685 119.070 -0.110 0.000 2.545 381 H HA 0.162 4.714 4.556 -0.006 0.000 0.282 381 H C 1.256 176.535 175.328 -0.082 0.000 1.020 381 H CA 1.278 57.278 56.048 -0.082 0.000 1.243 381 H CB -0.647 29.074 29.762 -0.068 0.000 1.377 381 H HN 0.071 nan 8.280 nan 0.000 0.581 382 A N 1.222 123.672 122.820 -0.616 0.000 2.275 382 A HA 0.145 4.461 4.320 -0.006 0.000 0.212 382 A C 2.064 179.540 177.584 -0.180 0.000 1.201 382 A CA -0.290 51.499 52.037 -0.412 0.000 0.843 382 A CB -0.063 18.585 19.000 -0.587 0.000 0.873 382 A HN 0.376 nan 8.150 nan 0.000 0.492 383 R N -0.628 119.783 120.500 -0.148 0.000 2.437 383 R HA 0.335 4.672 4.340 -0.006 0.000 0.257 383 R C -0.395 175.882 176.300 -0.038 0.000 0.927 383 R CA -0.204 55.852 56.100 -0.074 0.000 1.078 383 R CB 0.276 30.533 30.300 -0.072 0.000 1.161 383 R HN 0.385 nan 8.270 nan 0.000 0.529 384 I N 3.125 123.678 120.570 -0.029 0.000 2.671 384 I HA -0.094 4.073 4.170 -0.006 0.000 0.285 384 I C 0.833 176.951 176.117 0.001 0.000 1.148 384 I CA 0.308 61.606 61.300 -0.004 0.000 1.386 384 I CB 0.141 38.150 38.000 0.015 0.000 1.406 384 I HN 0.173 nan 8.210 nan 0.000 0.540 385 Q N 5.021 124.822 119.800 0.001 0.000 2.326 385 Q HA 0.114 4.450 4.340 -0.006 0.000 0.314 385 Q C -0.114 175.891 176.000 0.008 0.000 1.091 385 Q CA 0.046 55.852 55.803 0.004 0.000 0.974 385 Q CB 0.703 29.443 28.738 0.003 0.000 1.220 385 Q HN 0.797 nan 8.270 nan 0.000 0.398 386 A N 0.000 122.826 122.820 0.009 0.000 2.254 386 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 386 A CA 0.000 52.044 52.037 0.011 0.000 0.836 386 A CB 0.000 19.008 19.000 0.013 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486