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 3nc9_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 3 G C 0.000 174.919 174.900 0.031 0.000 0.946 3 G CA 0.000 45.103 45.100 0.004 0.000 0.502 4 S N -0.100 115.606 115.700 0.010 0.000 2.492 4 S HA 0.224 4.710 4.470 0.027 0.000 0.218 4 S C 0.801 175.451 174.600 0.083 0.000 1.016 4 S CA 0.117 58.338 58.200 0.036 0.000 0.916 4 S CB 0.272 63.480 63.200 0.012 0.000 0.791 4 S HN 0.508 nan 8.310 nan 0.000 0.513 5 Q N 0.258 120.127 119.800 0.115 0.000 2.193 5 Q HA 0.620 4.976 4.340 0.027 0.000 0.246 5 Q C -0.979 175.233 176.000 0.353 0.000 0.959 5 Q CA -0.585 55.351 55.803 0.222 0.000 0.904 5 Q CB 1.617 30.507 28.738 0.254 0.000 1.238 5 Q HN 0.394 nan 8.270 nan 0.000 0.469 6 I N 2.007 122.754 120.570 0.295 0.000 2.406 6 I HA 0.281 4.467 4.170 0.027 0.000 0.290 6 I C -0.983 175.214 176.117 0.132 0.000 0.999 6 I CA -0.860 60.589 61.300 0.248 0.000 1.124 6 I CB 1.375 39.464 38.000 0.148 0.000 1.289 6 I HN 0.309 nan 8.210 nan 0.000 0.441 7 L N 7.184 128.364 121.223 -0.072 0.000 2.295 7 L HA 0.569 4.926 4.340 0.027 0.000 0.285 7 L C -0.809 176.004 176.870 -0.094 0.000 1.035 7 L CA 0.133 54.788 54.840 -0.307 0.000 0.806 7 L CB 1.158 42.595 42.059 -1.038 0.000 1.214 7 L HN 0.665 nan 8.230 nan 0.000 0.426 8 C N 3.982 123.255 119.300 -0.045 0.000 2.382 8 C HA 0.723 5.199 4.460 0.027 0.000 0.327 8 C C -0.262 174.665 174.990 -0.106 0.000 1.250 8 C CA -0.970 58.067 59.018 0.032 0.000 1.707 8 C CB 1.294 29.127 27.740 0.155 0.000 2.272 8 C HN 0.562 nan 8.230 nan 0.000 0.506 9 V N 3.327 123.159 119.914 -0.138 0.000 2.357 9 V HA 0.824 4.960 4.120 0.027 0.000 0.281 9 V C 0.554 176.541 176.094 -0.178 0.000 1.015 9 V CA 0.599 62.746 62.300 -0.255 0.000 0.827 9 V CB 0.652 32.288 31.823 -0.312 0.000 1.018 9 V HN 1.252 nan 8.190 nan 0.000 0.432 10 G N 4.410 113.132 108.800 -0.129 0.000 2.696 10 G HA2 0.523 4.499 3.960 0.027 0.000 0.151 10 G HA3 0.523 4.499 3.960 0.027 0.000 0.151 10 G C -1.375 173.590 174.900 0.108 0.000 1.197 10 G CA -0.682 44.416 45.100 -0.004 0.000 1.053 10 G HN 0.443 nan 8.290 nan 0.000 0.546 11 L N 0.450 121.789 121.223 0.194 0.000 2.331 11 L HA 0.819 5.175 4.340 0.027 0.000 0.275 11 L C -0.457 176.566 176.870 0.255 0.000 1.022 11 L CA -1.151 53.814 54.840 0.208 0.000 0.812 11 L CB 1.762 43.871 42.059 0.083 0.000 1.257 11 L HN 0.345 nan 8.230 nan 0.000 0.435 12 V N 3.147 123.183 119.914 0.203 0.000 2.555 12 V HA 0.710 4.846 4.120 0.027 0.000 0.302 12 V C -0.660 175.421 176.094 -0.022 0.000 1.038 12 V CA -0.315 61.958 62.300 -0.045 0.000 0.887 12 V CB 2.185 33.885 31.823 -0.205 0.000 0.991 12 V HN 0.507 nan 8.190 nan 0.000 0.434 13 V N 6.768 126.644 119.914 -0.064 0.000 2.760 13 V HA 0.419 4.555 4.120 0.027 0.000 0.309 13 V C -0.566 175.492 176.094 -0.061 0.000 1.077 13 V CA -0.801 61.472 62.300 -0.045 0.000 0.910 13 V CB 1.871 33.675 31.823 -0.033 0.000 1.008 13 V HN 0.862 nan 8.190 nan 0.000 0.424 14 L N 3.823 125.002 121.223 -0.072 0.000 2.369 14 L HA 0.447 4.803 4.340 0.027 0.000 0.279 14 L C -0.313 176.449 176.870 -0.179 0.000 1.108 14 L CA 0.596 55.358 54.840 -0.131 0.000 0.852 14 L CB 0.269 42.163 42.059 -0.273 0.000 1.169 14 L HN 0.549 nan 8.230 nan 0.000 0.452 15 D N 4.756 125.080 120.400 -0.127 0.000 2.359 15 D HA 0.202 4.858 4.640 0.027 0.000 0.230 15 D C -0.573 175.624 176.300 -0.171 0.000 1.118 15 D CA -0.007 53.929 54.000 -0.106 0.000 0.844 15 D CB 1.571 42.360 40.800 -0.018 0.000 1.059 15 D HN 0.271 nan 8.370 nan 0.000 0.493 16 V N 4.784 124.567 119.914 -0.218 0.000 2.353 16 V HA 0.240 4.376 4.120 0.027 0.000 0.264 16 V C 0.671 176.759 176.094 -0.009 0.000 1.049 16 V CA -0.406 61.794 62.300 -0.166 0.000 0.896 16 V CB 0.321 32.020 31.823 -0.207 0.000 1.025 16 V HN 0.373 nan 8.190 nan 0.000 0.475 17 I N 4.055 124.664 120.570 0.065 0.000 2.359 17 I HA 0.399 4.585 4.170 0.027 0.000 0.294 17 I C 0.268 176.422 176.117 0.062 0.000 0.987 17 I CA 0.272 61.604 61.300 0.054 0.000 1.225 17 I CB 1.812 39.845 38.000 0.055 0.000 1.366 17 I HN 0.508 nan 8.210 nan 0.000 0.466 18 S N 6.647 122.373 115.700 0.044 0.000 2.473 18 S HA 0.525 5.012 4.470 0.027 0.000 0.307 18 S C -0.767 173.853 174.600 0.033 0.000 1.094 18 S CA -0.488 57.736 58.200 0.039 0.000 1.070 18 S CB 1.675 64.895 63.200 0.034 0.000 1.019 18 S HN 0.355 nan 8.310 nan 0.000 0.480 19 L N 5.569 126.807 121.223 0.025 0.000 2.265 19 L HA 0.695 5.051 4.340 0.027 0.000 0.289 19 L C -0.561 176.321 176.870 0.020 0.000 1.033 19 L CA -0.383 54.468 54.840 0.019 0.000 0.814 19 L CB 0.890 42.954 42.059 0.009 0.000 1.203 19 L HN 0.520 nan 8.230 nan 0.000 0.423 20 V N 1.438 121.370 119.914 0.029 0.000 2.960 20 V HA 0.645 4.782 4.120 0.027 0.000 0.315 20 V C 0.071 176.182 176.094 0.029 0.000 1.087 20 V CA -0.346 61.971 62.300 0.028 0.000 0.982 20 V CB 1.842 33.690 31.823 0.040 0.000 1.039 20 V HN 0.767 nan 8.190 nan 0.000 0.437 21 D N 0.345 120.758 120.400 0.022 0.000 2.339 21 D HA 0.163 4.820 4.640 0.027 0.000 0.217 21 D C 0.274 176.593 176.300 0.031 0.000 1.050 21 D CA 0.250 54.263 54.000 0.021 0.000 0.856 21 D CB 0.046 40.853 40.800 0.012 0.000 0.922 21 D HN 0.893 nan 8.370 nan 0.000 0.518 22 K N -1.598 118.829 120.400 0.045 0.000 2.578 22 K HA 0.233 4.570 4.320 0.027 0.000 0.269 22 K C -1.634 175.029 176.600 0.105 0.000 0.941 22 K CA -1.067 55.262 56.287 0.069 0.000 0.847 22 K CB 0.600 33.127 32.500 0.045 0.000 1.397 22 K HN -0.144 nan 8.250 nan 0.000 0.422 23 Y N 2.694 122.991 120.300 -0.006 0.000 2.442 23 Y HA 0.226 4.793 4.550 0.028 0.000 0.330 23 Y C -2.136 173.761 175.900 -0.004 0.000 1.129 23 Y CA -1.422 56.674 58.100 -0.005 0.000 1.365 23 Y CB 0.648 39.105 38.460 -0.005 0.000 1.233 23 Y HN 0.480 nan 8.280 nan 0.000 0.529 24 P HA 0.081 nan 4.420 nan 0.000 0.268 24 P C -1.019 176.087 177.300 -0.322 0.000 1.204 24 P CA -0.286 62.609 63.100 -0.341 0.000 0.768 24 P CB 0.512 31.993 31.700 -0.364 0.000 0.842 25 K N 2.456 122.770 120.400 -0.144 0.000 2.382 25 K HA 0.012 4.348 4.320 0.027 0.000 0.275 25 K C 0.324 176.866 176.600 -0.096 0.000 1.009 25 K CA -0.356 55.883 56.287 -0.080 0.000 0.970 25 K CB 0.404 32.883 32.500 -0.035 0.000 0.934 25 K HN 0.500 nan 8.250 nan 0.000 0.479 26 E N 2.893 123.058 120.200 -0.057 0.000 2.708 26 E HA -0.240 4.126 4.350 0.027 0.000 0.260 26 E C -0.254 176.319 176.600 -0.046 0.000 0.937 26 E CA 1.320 57.691 56.400 -0.047 0.000 0.953 26 E CB 0.147 29.840 29.700 -0.011 0.000 0.915 26 E HN 0.784 nan 8.360 nan 0.000 0.487 27 D N 1.576 121.946 120.400 -0.050 0.000 3.046 27 D HA -0.229 4.427 4.640 0.027 0.000 0.210 27 D C -0.539 175.734 176.300 -0.044 0.000 1.124 27 D CA 1.368 55.345 54.000 -0.039 0.000 0.986 27 D CB -1.030 39.755 40.800 -0.025 0.000 1.118 27 D HN 0.514 nan 8.370 nan 0.000 0.416 28 S N -0.535 115.129 115.700 -0.060 0.000 2.738 28 S HA 0.589 5.075 4.470 0.027 0.000 0.284 28 S C -0.023 174.539 174.600 -0.064 0.000 1.146 28 S CA -0.565 57.601 58.200 -0.057 0.000 0.997 28 S CB 2.034 65.198 63.200 -0.060 0.000 1.081 28 S HN 0.347 nan 8.310 nan 0.000 0.553 29 E N 0.163 120.331 120.200 -0.054 0.000 2.265 29 E HA 0.550 4.916 4.350 0.027 0.000 0.262 29 E C -1.004 175.568 176.600 -0.047 0.000 0.889 29 E CA -0.794 55.575 56.400 -0.051 0.000 0.789 29 E CB 1.089 30.767 29.700 -0.037 0.000 1.221 29 E HN 0.790 nan 8.360 nan 0.000 0.414 30 I N 0.768 121.306 120.570 -0.053 0.000 2.740 30 I HA 0.626 4.812 4.170 0.027 0.000 0.303 30 I C -0.906 175.192 176.117 -0.031 0.000 1.044 30 I CA -1.257 60.018 61.300 -0.042 0.000 1.064 30 I CB 2.057 40.027 38.000 -0.050 0.000 1.249 30 I HN 0.439 nan 8.210 nan 0.000 0.433 31 R N 4.226 124.713 120.500 -0.021 0.000 2.297 31 R HA 0.503 4.859 4.340 0.027 0.000 0.308 31 R C -0.316 175.978 176.300 -0.009 0.000 1.029 31 R CA -0.502 55.590 56.100 -0.015 0.000 0.929 31 R CB 0.966 31.259 30.300 -0.012 0.000 1.046 31 R HN 0.980 nan 8.270 nan 0.000 0.461 32 C N 4.085 123.382 119.300 -0.006 0.000 2.534 32 C HA 0.287 4.763 4.460 0.027 0.000 0.385 32 C C 1.759 176.750 174.990 0.001 0.000 1.264 32 C CA -1.097 57.921 59.018 0.001 0.000 2.342 32 C CB 0.127 27.871 27.740 0.007 0.000 2.564 32 C HN 0.747 nan 8.230 nan 0.000 0.603 33 L N 2.308 123.533 121.223 0.004 0.000 2.056 33 L HA 0.107 4.463 4.340 0.027 0.000 0.207 33 L C 1.523 178.393 176.870 0.001 0.000 1.078 33 L CA 2.040 56.880 54.840 0.001 0.000 0.749 33 L CB -1.857 40.203 42.059 0.002 0.000 0.901 33 L HN 1.124 nan 8.230 nan 0.000 0.433 34 S N -1.558 114.145 115.700 0.004 0.000 2.636 34 S HA 0.587 5.073 4.470 0.027 0.000 0.266 34 S C -1.140 173.468 174.600 0.013 0.000 1.147 34 S CA -1.006 57.197 58.200 0.004 0.000 0.815 34 S CB 2.219 65.419 63.200 0.001 0.000 1.119 34 S HN 0.260 nan 8.310 nan 0.000 0.470 35 Q N 0.118 119.927 119.800 0.015 0.000 2.456 35 Q HA 0.844 5.200 4.340 0.027 0.000 0.283 35 Q C -1.098 174.928 176.000 0.044 0.000 1.084 35 Q CA -1.212 54.613 55.803 0.036 0.000 0.801 35 Q CB 2.592 31.355 28.738 0.042 0.000 1.434 35 Q HN 1.014 nan 8.270 nan 0.000 0.419 36 R N -0.772 119.787 120.500 0.098 0.000 2.712 36 R HA 0.560 4.917 4.340 0.027 0.000 0.272 36 R C -1.793 174.691 176.300 0.306 0.000 1.032 36 R CA -0.866 55.310 56.100 0.127 0.000 0.874 36 R CB 0.841 31.200 30.300 0.098 0.000 1.256 36 R HN 0.540 nan 8.270 nan 0.000 0.468 37 W N 0.842 122.123 121.300 -0.032 0.000 2.512 37 W HA 0.549 5.225 4.660 0.027 0.000 0.335 37 W C -0.273 176.314 176.519 0.114 0.000 1.088 37 W CA -0.531 56.781 57.345 -0.055 0.000 1.236 37 W CB 1.782 31.044 29.460 -0.330 0.000 1.307 37 W HN 0.537 nan 8.180 nan 0.000 0.567 38 Q N 1.479 121.466 119.800 0.312 0.000 2.315 38 Q HA 0.284 4.640 4.340 0.027 0.000 0.273 38 Q C -0.536 175.595 176.000 0.218 0.000 1.053 38 Q CA -1.122 54.846 55.803 0.276 0.000 0.817 38 Q CB 2.882 31.722 28.738 0.170 0.000 1.326 38 Q HN 0.434 nan 8.270 nan 0.000 0.423 39 R N 1.474 122.045 120.500 0.119 0.000 2.351 39 R HA 0.395 4.751 4.340 0.027 0.000 0.318 39 R C -0.305 175.920 176.300 -0.124 0.000 1.055 39 R CA 0.458 56.493 56.100 -0.108 0.000 0.968 39 R CB 0.146 30.180 30.300 -0.442 0.000 0.974 39 R HN 0.730 nan 8.270 nan 0.000 0.439 40 G N 1.625 110.364 108.800 -0.102 0.000 3.262 40 G HA2 0.658 4.634 3.960 0.027 0.000 0.229 40 G HA3 0.658 4.634 3.960 0.027 0.000 0.229 40 G C -0.457 174.389 174.900 -0.091 0.000 1.280 40 G CA -0.519 44.547 45.100 -0.058 0.000 0.951 40 G HN 0.913 nan 8.290 nan 0.000 0.589 41 G N -0.937 107.842 108.800 -0.034 0.000 2.785 41 G HA2 -0.091 3.885 3.960 0.027 0.000 0.686 41 G HA3 -0.091 3.885 3.960 0.027 0.000 0.686 41 G C 0.333 175.235 174.900 0.003 0.000 1.155 41 G CA 0.311 45.404 45.100 -0.012 0.000 0.760 41 G HN 0.717 nan 8.290 nan 0.000 0.624 42 N N 0.875 119.595 118.700 0.033 0.000 2.000 42 N HA -0.086 4.671 4.740 0.027 0.000 0.198 42 N C 2.944 178.491 175.510 0.061 0.000 1.057 42 N CA 2.972 56.046 53.050 0.041 0.000 0.858 42 N CB -0.716 37.800 38.487 0.048 0.000 1.057 42 N HN 1.393 nan 8.380 nan 0.000 0.423 43 A N 0.151 123.051 122.820 0.134 0.000 1.958 43 A HA -0.212 4.124 4.320 0.027 0.000 0.221 43 A C 2.413 180.116 177.584 0.198 0.000 1.178 43 A CA 2.366 54.535 52.037 0.220 0.000 0.642 43 A CB -1.067 18.126 19.000 0.322 0.000 0.816 43 A HN 0.388 nan 8.150 nan 0.000 0.453 44 S N -0.223 115.522 115.700 0.075 0.000 2.383 44 S HA -0.164 4.322 4.470 0.027 0.000 0.227 44 S C 1.922 176.404 174.600 -0.196 0.000 1.026 44 S CA 1.462 59.569 58.200 -0.155 0.000 0.981 44 S CB -0.534 62.455 63.200 -0.351 0.000 0.818 44 S HN 0.647 nan 8.310 nan 0.000 0.472 45 N N 1.268 119.863 118.700 -0.175 0.000 2.188 45 N HA 0.030 4.787 4.740 0.027 0.000 0.184 45 N C 1.943 177.260 175.510 -0.322 0.000 1.018 45 N CA 1.337 54.203 53.050 -0.306 0.000 0.858 45 N CB -0.722 37.702 38.487 -0.106 0.000 0.989 45 N HN 0.386 nan 8.380 nan 0.000 0.426 46 S N 0.503 116.106 115.700 -0.161 0.000 2.356 46 S HA -0.110 4.376 4.470 0.027 0.000 0.223 46 S C 2.334 176.848 174.600 -0.143 0.000 1.032 46 S CA 0.898 59.004 58.200 -0.156 0.000 1.005 46 S CB -0.432 62.702 63.200 -0.110 0.000 0.867 46 S HN 0.438 nan 8.310 nan 0.000 0.449 47 C N 1.667 120.929 119.300 -0.064 0.000 2.413 47 C HA -0.089 4.387 4.460 0.027 0.000 0.277 47 C C 2.946 177.869 174.990 -0.111 0.000 1.265 47 C CA 1.167 60.173 59.018 -0.019 0.000 1.752 47 C CB -1.818 25.995 27.740 0.122 0.000 1.998 47 C HN 0.613 nan 8.230 nan 0.000 0.489 48 T N 0.972 115.378 114.554 -0.246 0.000 2.699 48 T HA -0.155 4.211 4.350 0.027 0.000 0.268 48 T C 1.783 176.295 174.700 -0.312 0.000 1.036 48 T CA 1.834 63.717 62.100 -0.361 0.000 1.147 48 T CB -0.279 68.145 68.868 -0.739 0.000 0.862 48 T HN 0.424 nan 8.240 nan 0.000 0.446 49 V N 0.988 120.710 119.914 -0.320 0.000 2.346 49 V HA -0.005 4.131 4.120 0.027 0.000 0.244 49 V C 2.478 178.446 176.094 -0.210 0.000 1.037 49 V CA 1.105 63.260 62.300 -0.242 0.000 1.029 49 V CB -0.690 31.005 31.823 -0.213 0.000 0.663 49 V HN 0.381 nan 8.190 nan 0.000 0.454 50 L N 0.472 121.592 121.223 -0.172 0.000 1.990 50 L HA -0.243 4.113 4.340 0.027 0.000 0.213 50 L C 2.822 179.624 176.870 -0.113 0.000 1.072 50 L CA 2.113 56.878 54.840 -0.124 0.000 0.755 50 L CB -0.854 41.181 42.059 -0.038 0.000 0.889 50 L HN 0.478 nan 8.230 nan 0.000 0.432 51 S N 0.386 116.038 115.700 -0.080 0.000 2.369 51 S HA -0.260 4.226 4.470 0.027 0.000 0.225 51 S C 2.027 176.575 174.600 -0.085 0.000 1.043 51 S CA 1.870 60.037 58.200 -0.056 0.000 1.074 51 S CB -0.498 62.673 63.200 -0.048 0.000 0.962 51 S HN 0.339 nan 8.310 nan 0.000 0.433 52 L N 0.645 121.797 121.223 -0.119 0.000 2.127 52 L HA -0.053 4.303 4.340 0.027 0.000 0.211 52 L C 2.396 179.174 176.870 -0.153 0.000 1.089 52 L CA 1.093 55.867 54.840 -0.110 0.000 0.757 52 L CB -0.479 41.522 42.059 -0.097 0.000 0.899 52 L HN 0.370 nan 8.230 nan 0.000 0.434 53 L N -0.730 120.330 121.223 -0.272 0.000 2.478 53 L HA 0.059 4.415 4.340 0.027 0.000 0.223 53 L C 1.466 178.134 176.870 -0.337 0.000 1.140 53 L CA 0.732 55.280 54.840 -0.486 0.000 0.842 53 L CB -0.347 41.050 42.059 -1.103 0.000 0.953 53 L HN 0.510 nan 8.230 nan 0.000 0.452 54 G N -0.413 108.310 108.800 -0.129 0.000 2.154 54 G HA2 -0.149 3.827 3.960 0.027 0.000 0.186 54 G HA3 -0.149 3.827 3.960 0.027 0.000 0.186 54 G C 0.162 175.139 174.900 0.127 0.000 1.000 54 G CA -0.207 44.909 45.100 0.026 0.000 0.664 54 G HN 0.409 nan 8.290 nan 0.000 0.513 55 A N 0.853 123.761 122.820 0.148 0.000 2.249 55 A HA 0.782 5.118 4.320 0.027 0.000 0.314 55 A C -2.012 175.642 177.584 0.117 0.000 1.290 55 A CA -1.433 50.729 52.037 0.208 0.000 0.893 55 A CB 0.766 19.973 19.000 0.345 0.000 1.165 55 A HN 0.078 nan 8.150 nan 0.000 0.530 56 P HA 0.227 nan 4.420 nan 0.000 0.264 56 P C -0.211 177.158 177.300 0.114 0.000 1.193 56 P CA 0.195 63.349 63.100 0.089 0.000 0.763 56 P CB 0.133 31.880 31.700 0.078 0.000 0.810 57 C N 1.367 120.731 119.300 0.107 0.000 3.291 57 C HA 0.949 5.426 4.460 0.027 0.000 0.316 57 C C -0.955 174.110 174.990 0.125 0.000 1.391 57 C CA -1.050 58.045 59.018 0.129 0.000 1.394 57 C CB 1.314 29.109 27.740 0.092 0.000 1.744 57 C HN 0.633 nan 8.230 nan 0.000 0.461 58 A N 0.560 123.460 122.820 0.133 0.000 2.449 58 A HA 0.826 5.162 4.320 0.027 0.000 0.302 58 A C -1.343 176.270 177.584 0.047 0.000 1.048 58 A CA -0.283 51.810 52.037 0.095 0.000 0.708 58 A CB 1.242 20.356 19.000 0.190 0.000 1.274 58 A HN 1.641 nan 8.150 nan 0.000 0.410 59 F N 2.342 122.175 119.950 -0.194 0.000 2.421 59 F HA 0.723 5.265 4.527 0.026 0.000 0.337 59 F C -0.132 175.536 175.800 -0.219 0.000 1.105 59 F CA -0.897 56.967 58.000 -0.227 0.000 1.049 59 F CB 1.428 40.178 39.000 -0.417 0.000 1.139 59 F HN 0.529 nan 8.300 nan 0.000 0.479 60 M N 6.527 125.510 119.600 -1.028 0.000 2.053 60 M HA 0.596 5.092 4.480 0.027 0.000 0.297 60 M C -1.061 174.538 176.300 -1.168 0.000 0.921 60 M CA -0.137 54.628 55.300 -0.890 0.000 0.918 60 M CB 0.809 33.163 32.600 -0.411 0.000 1.499 60 M HN 0.857 nan 8.290 nan 0.000 0.422 61 G N 1.458 109.590 108.800 -1.113 0.000 2.660 61 G HA2 0.474 4.450 3.960 0.027 0.000 0.290 61 G HA3 0.474 4.450 3.960 0.027 0.000 0.290 61 G C -1.702 173.042 174.900 -0.262 0.000 1.432 61 G CA -0.595 44.169 45.100 -0.562 0.000 0.807 61 G HN 0.511 nan 8.290 nan 0.000 0.485 62 S N 0.963 116.582 115.700 -0.135 0.000 2.422 62 S HA 0.462 4.949 4.470 0.027 0.000 0.283 62 S C 0.309 174.854 174.600 -0.093 0.000 1.163 62 S CA -0.113 58.017 58.200 -0.116 0.000 1.054 62 S CB 0.227 63.392 63.200 -0.058 0.000 0.967 62 S HN 0.385 nan 8.310 nan 0.000 0.499 63 M N 2.551 122.014 119.600 -0.229 0.000 2.644 63 M HA 0.642 5.138 4.480 0.027 0.000 0.316 63 M C -0.302 176.071 176.300 0.121 0.000 1.200 63 M CA -0.828 54.373 55.300 -0.164 0.000 0.944 63 M CB 1.964 34.254 32.600 -0.517 0.000 1.691 63 M HN 0.562 nan 8.290 nan 0.000 0.471 64 A N 2.445 125.421 122.820 0.261 0.000 2.304 64 A HA 0.780 5.116 4.320 0.027 0.000 0.314 64 A C -2.642 175.194 177.584 0.419 0.000 1.187 64 A CA -1.634 50.605 52.037 0.337 0.000 0.810 64 A CB 0.246 19.357 19.000 0.185 0.000 1.183 64 A HN 0.387 nan 8.150 nan 0.000 0.487 65 P HA 0.426 nan 4.420 nan 0.000 0.267 65 P C 0.670 178.053 177.300 0.138 0.000 1.200 65 P CA 0.858 64.049 63.100 0.152 0.000 0.772 65 P CB 0.939 32.583 31.700 -0.093 0.000 0.855 66 G N 0.741 109.608 108.800 0.111 0.000 2.344 66 G HA2 0.024 4.000 3.960 0.027 0.000 0.282 66 G HA3 0.024 4.000 3.960 0.027 0.000 0.282 66 G C -0.160 174.797 174.900 0.095 0.000 1.281 66 G CA -0.399 44.775 45.100 0.123 0.000 0.877 66 G HN 0.451 nan 8.290 nan 0.000 0.494 67 H N -0.929 118.222 119.070 0.135 0.000 2.415 67 H HA 0.158 4.730 4.556 0.027 0.000 0.297 67 H C 2.731 178.193 175.328 0.223 0.000 1.048 67 H CA 1.748 57.894 56.048 0.164 0.000 1.365 67 H CB 0.033 29.882 29.762 0.146 0.000 1.421 67 H HN 0.221 nan 8.280 nan 0.000 0.533 68 V N 0.894 120.996 119.914 0.313 0.000 2.233 68 V HA -0.317 3.819 4.120 0.027 0.000 0.247 68 V C 2.623 178.899 176.094 0.303 0.000 1.050 68 V CA 1.932 64.384 62.300 0.253 0.000 1.010 68 V CB -1.161 30.743 31.823 0.135 0.000 0.637 68 V HN 0.577 nan 8.190 nan 0.000 0.444 69 A N -0.118 122.868 122.820 0.277 0.000 1.908 69 A HA -0.299 4.037 4.320 0.027 0.000 0.218 69 A C 1.966 179.738 177.584 0.312 0.000 1.181 69 A CA 2.269 54.499 52.037 0.322 0.000 0.627 69 A CB -0.772 18.503 19.000 0.459 0.000 0.818 69 A HN 0.558 nan 8.150 nan 0.000 0.445 70 D N -1.277 119.277 120.400 0.258 0.000 2.123 70 D HA -0.138 4.518 4.640 0.027 0.000 0.196 70 D C 1.564 178.003 176.300 0.232 0.000 0.992 70 D CA 1.356 55.476 54.000 0.200 0.000 0.833 70 D CB -0.395 40.470 40.800 0.108 0.000 0.954 70 D HN 0.490 nan 8.370 nan 0.000 0.455 71 F N 1.194 121.244 119.950 0.166 0.000 2.075 71 F HA -0.148 4.395 4.527 0.027 0.000 0.297 71 F C 2.036 177.900 175.800 0.106 0.000 1.113 71 F CA 1.283 59.381 58.000 0.164 0.000 1.218 71 F CB -0.472 38.684 39.000 0.260 0.000 0.984 71 F HN -0.099 nan 8.300 nan 0.000 0.472 72 L N -0.209 121.030 121.223 0.026 0.000 1.971 72 L HA -0.282 4.074 4.340 0.027 0.000 0.215 72 L C 2.439 179.239 176.870 -0.117 0.000 1.072 72 L CA 1.649 56.376 54.840 -0.188 0.000 0.758 72 L CB -1.297 40.764 42.059 0.004 0.000 0.889 72 L HN 0.058 nan 8.230 nan 0.000 0.433 73 V N 0.239 120.252 119.914 0.165 0.000 2.324 73 V HA -0.350 3.786 4.120 0.027 0.000 0.250 73 V C 2.766 178.945 176.094 0.141 0.000 1.060 73 V CA 1.971 64.438 62.300 0.278 0.000 1.042 73 V CB -1.052 30.954 31.823 0.305 0.000 0.650 73 V HN 0.531 nan 8.190 nan 0.000 0.450 74 A N -0.036 122.799 122.820 0.025 0.000 1.898 74 A HA -0.293 4.043 4.320 0.027 0.000 0.216 74 A C 2.057 179.586 177.584 -0.092 0.000 1.181 74 A CA 2.150 54.178 52.037 -0.016 0.000 0.620 74 A CB -0.684 18.306 19.000 -0.015 0.000 0.819 74 A HN 0.625 nan 8.150 nan 0.000 0.442 75 D N -1.444 118.791 120.400 -0.276 0.000 2.097 75 D HA -0.148 4.509 4.640 0.027 0.000 0.195 75 D C 1.663 177.854 176.300 -0.182 0.000 0.989 75 D CA 1.258 55.060 54.000 -0.329 0.000 0.827 75 D CB -0.277 40.150 40.800 -0.622 0.000 0.966 75 D HN 0.467 nan 8.370 nan 0.000 0.456 76 F N 0.593 120.430 119.950 -0.188 0.000 2.063 76 F HA -0.232 4.311 4.527 0.026 0.000 0.298 76 F C 2.662 178.413 175.800 -0.081 0.000 1.109 76 F CA 1.381 59.297 58.000 -0.139 0.000 1.212 76 F CB -0.082 38.847 39.000 -0.117 0.000 0.973 76 F HN -0.074 nan 8.300 nan 0.000 0.480 77 R N -0.361 120.237 120.500 0.164 0.000 2.115 77 R HA -0.138 4.218 4.340 0.027 0.000 0.230 77 R C 2.136 178.463 176.300 0.045 0.000 1.111 77 R CA 1.080 57.233 56.100 0.088 0.000 0.976 77 R CB -0.432 29.913 30.300 0.074 0.000 0.870 77 R HN 0.245 nan 8.270 nan 0.000 0.445 78 R N 0.712 121.221 120.500 0.015 0.000 2.241 78 R HA -0.051 4.306 4.340 0.027 0.000 0.224 78 R C 1.467 177.765 176.300 -0.003 0.000 1.101 78 R CA 1.026 57.124 56.100 -0.003 0.000 0.995 78 R CB 0.189 30.471 30.300 -0.029 0.000 0.870 78 R HN -0.004 nan 8.270 nan 0.000 0.463 79 R N -1.092 119.411 120.500 0.005 0.000 2.308 79 R HA 0.151 4.507 4.340 0.027 0.000 0.202 79 R C 0.818 177.131 176.300 0.021 0.000 0.898 79 R CA 0.816 56.916 56.100 0.001 0.000 1.046 79 R CB 0.834 31.122 30.300 -0.020 0.000 1.026 79 R HN 0.429 nan 8.270 nan 0.000 0.512 80 G N 1.057 109.881 108.800 0.040 0.000 2.132 80 G HA2 -0.224 3.752 3.960 0.027 0.000 0.228 80 G HA3 -0.224 3.752 3.960 0.027 0.000 0.228 80 G C -0.068 174.864 174.900 0.052 0.000 1.000 80 G CA 0.122 45.246 45.100 0.040 0.000 0.693 80 G HN 0.100 nan 8.290 nan 0.000 0.515 81 V N 1.549 121.509 119.914 0.078 0.000 2.432 81 V HA 0.271 4.407 4.120 0.027 0.000 0.271 81 V C 0.839 176.934 176.094 0.002 0.000 1.046 81 V CA -0.764 61.574 62.300 0.064 0.000 0.945 81 V CB 1.592 33.504 31.823 0.148 0.000 0.992 81 V HN 0.428 nan 8.190 nan 0.000 0.471 82 D N 3.966 124.374 120.400 0.013 0.000 2.472 82 D HA 0.013 4.669 4.640 0.027 0.000 0.248 82 D C 0.773 177.034 176.300 -0.064 0.000 1.174 82 D CA 0.216 54.220 54.000 0.007 0.000 0.883 82 D CB 1.606 42.441 40.800 0.058 0.000 1.149 82 D HN 0.508 nan 8.370 nan 0.000 0.488 83 V N 1.164 121.034 119.914 -0.073 0.000 3.477 83 V HA 0.030 4.166 4.120 0.027 0.000 0.297 83 V C 1.825 177.903 176.094 -0.027 0.000 1.433 83 V CA 0.478 62.697 62.300 -0.135 0.000 1.052 83 V CB -0.176 31.549 31.823 -0.163 0.000 0.895 83 V HN 0.511 nan 8.190 nan 0.000 0.438 84 S N -0.032 115.680 115.700 0.020 0.000 2.500 84 S HA -0.144 4.342 4.470 0.027 0.000 0.239 84 S C 1.622 176.247 174.600 0.042 0.000 0.989 84 S CA 1.385 59.621 58.200 0.060 0.000 0.951 84 S CB -0.341 62.892 63.200 0.055 0.000 0.759 84 S HN 0.570 nan 8.310 nan 0.000 0.523 85 Q N 0.891 120.685 119.800 -0.011 0.000 2.280 85 Q HA 0.373 4.729 4.340 0.027 0.000 0.201 85 Q C -0.321 175.600 176.000 -0.132 0.000 0.890 85 Q CA -0.150 55.629 55.803 -0.040 0.000 0.947 85 Q CB 0.258 28.976 28.738 -0.032 0.000 1.081 85 Q HN 0.446 nan 8.270 nan 0.000 0.502 86 V N 1.576 121.386 119.914 -0.174 0.000 2.599 86 V HA 0.094 4.230 4.120 0.027 0.000 0.300 86 V C 0.448 176.343 176.094 -0.332 0.000 1.034 86 V CA 0.191 62.272 62.300 -0.364 0.000 1.115 86 V CB 0.686 32.141 31.823 -0.615 0.000 0.934 86 V HN 0.278 nan 8.190 nan 0.000 0.485 87 A N 6.545 129.184 122.820 -0.301 0.000 3.004 87 A HA 0.323 4.659 4.320 0.027 0.000 0.286 87 A C -0.083 177.427 177.584 -0.124 0.000 1.632 87 A CA -0.589 51.361 52.037 -0.145 0.000 1.339 87 A CB -0.545 18.393 19.000 -0.105 0.000 1.136 87 A HN 0.821 nan 8.150 nan 0.000 0.577 88 W N 0.947 122.259 121.300 0.021 0.000 2.124 88 W HA 0.241 4.918 4.660 0.029 0.000 0.356 88 W C 0.941 177.475 176.519 0.024 0.000 1.302 88 W CA 0.379 57.742 57.345 0.031 0.000 1.293 88 W CB 0.479 29.956 29.460 0.029 0.000 1.199 88 W HN 0.549 nan 8.180 nan 0.000 0.606 89 Q N -0.444 119.559 119.800 0.339 0.000 3.019 89 Q HA 0.430 4.787 4.340 0.027 0.000 0.337 89 Q C -0.204 175.894 176.000 0.163 0.000 0.900 89 Q CA -0.632 55.283 55.803 0.186 0.000 0.800 89 Q CB 1.616 30.428 28.738 0.123 0.000 1.437 89 Q HN 0.476 nan 8.270 nan 0.000 0.505 90 S N -1.461 114.304 115.700 0.107 0.000 2.760 90 S HA 0.201 4.688 4.470 0.027 0.000 0.263 90 S C -0.050 174.590 174.600 0.065 0.000 1.007 90 S CA -0.332 57.918 58.200 0.083 0.000 1.358 90 S CB 0.727 63.965 63.200 0.062 0.000 1.228 90 S HN 0.304 nan 8.310 nan 0.000 0.684 91 K N 2.345 122.781 120.400 0.061 0.000 2.432 91 K HA 0.600 4.937 4.320 0.027 0.000 0.226 91 K C -0.140 176.485 176.600 0.042 0.000 1.057 91 K CA -0.084 56.230 56.287 0.045 0.000 1.034 91 K CB 0.796 33.317 32.500 0.035 0.000 1.561 91 K HN 0.454 nan 8.250 nan 0.000 0.492 92 G N 1.665 110.493 108.800 0.047 0.000 2.326 92 G HA2 -0.074 3.902 3.960 0.027 0.000 0.413 92 G HA3 -0.074 3.902 3.960 0.027 0.000 0.413 92 G C -1.721 173.211 174.900 0.053 0.000 1.444 92 G CA -1.030 44.092 45.100 0.037 0.000 1.002 92 G HN 0.278 nan 8.290 nan 0.000 0.649 93 D N 0.270 120.693 120.400 0.039 0.000 2.277 93 D HA 0.577 5.233 4.640 0.027 0.000 0.250 93 D C 1.027 177.351 176.300 0.039 0.000 1.032 93 D CA 0.367 54.401 54.000 0.057 0.000 0.947 93 D CB 1.493 42.334 40.800 0.068 0.000 1.159 93 D HN 0.699 nan 8.370 nan 0.000 0.460 94 T N -1.232 113.362 114.554 0.067 0.000 2.814 94 T HA 0.347 4.714 4.350 0.027 0.000 0.297 94 T C -2.403 172.304 174.700 0.011 0.000 0.956 94 T CA -1.446 60.684 62.100 0.051 0.000 1.123 94 T CB 0.624 69.546 68.868 0.090 0.000 0.902 94 T HN -0.027 nan 8.240 nan 0.000 0.528 95 P HA 0.173 nan 4.420 nan 0.000 0.267 95 P C -0.329 176.954 177.300 -0.029 0.000 1.195 95 P CA 0.037 63.106 63.100 -0.051 0.000 0.773 95 P CB 0.379 32.054 31.700 -0.041 0.000 0.837 96 S N -0.238 115.456 115.700 -0.011 0.000 2.625 96 S HA 0.829 5.316 4.470 0.027 0.000 0.271 96 S C -1.054 173.542 174.600 -0.008 0.000 1.161 96 S CA -0.530 57.645 58.200 -0.042 0.000 0.820 96 S CB 1.594 64.740 63.200 -0.090 0.000 1.137 96 S HN 0.632 nan 8.310 nan 0.000 0.470 97 S N -0.616 115.052 115.700 -0.054 0.000 2.552 97 S HA 0.628 5.115 4.470 0.027 0.000 0.272 97 S C -1.080 173.490 174.600 -0.050 0.000 1.150 97 S CA -0.913 57.272 58.200 -0.025 0.000 0.849 97 S CB 0.607 63.799 63.200 -0.013 0.000 1.113 97 S HN 1.128 nan 8.310 nan 0.000 0.458 98 C N 2.144 121.430 119.300 -0.023 0.000 2.330 98 C HA 0.735 5.211 4.460 0.027 0.000 0.344 98 C C 0.163 175.155 174.990 0.004 0.000 1.273 98 C CA -0.429 58.579 59.018 -0.015 0.000 1.879 98 C CB -0.676 27.061 27.740 -0.004 0.000 2.376 98 C HN 0.879 nan 8.230 nan 0.000 0.534 99 C N 4.513 123.817 119.300 0.007 0.000 2.322 99 C HA 0.523 5.000 4.460 0.027 0.000 0.324 99 C C 0.035 175.046 174.990 0.035 0.000 1.249 99 C CA -0.581 58.448 59.018 0.017 0.000 1.453 99 C CB -0.747 26.996 27.740 0.005 0.000 2.145 99 C HN 0.758 nan 8.230 nan 0.000 0.466 100 I N 4.178 124.785 120.570 0.062 0.000 2.315 100 I HA 0.395 4.581 4.170 0.027 0.000 0.291 100 I C -0.217 175.940 176.117 0.067 0.000 1.006 100 I CA 0.036 61.391 61.300 0.093 0.000 1.265 100 I CB 0.715 38.831 38.000 0.194 0.000 1.387 100 I HN 0.529 nan 8.210 nan 0.000 0.475 101 I N 6.262 126.860 120.570 0.047 0.000 2.382 101 I HA 0.186 4.372 4.170 0.027 0.000 0.285 101 I C 0.050 176.183 176.117 0.026 0.000 1.007 101 I CA -0.569 60.741 61.300 0.017 0.000 1.142 101 I CB 1.152 39.149 38.000 -0.005 0.000 1.289 101 I HN 0.530 nan 8.210 nan 0.000 0.453 102 N N 5.867 124.580 118.700 0.022 0.000 2.431 102 N HA -0.010 4.746 4.740 0.027 0.000 0.265 102 N C 0.665 176.179 175.510 0.007 0.000 1.184 102 N CA 0.615 53.683 53.050 0.029 0.000 0.943 102 N CB 0.609 39.107 38.487 0.020 0.000 1.080 102 N HN 0.592 nan 8.380 nan 0.000 0.477 103 N N 1.994 120.700 118.700 0.010 0.000 2.396 103 N HA -0.062 4.694 4.740 0.027 0.000 0.180 103 N C 0.527 176.036 175.510 -0.002 0.000 1.028 103 N CA 0.455 53.504 53.050 -0.001 0.000 0.893 103 N CB 0.410 38.898 38.487 0.002 0.000 0.967 103 N HN 0.421 nan 8.380 nan 0.000 0.440 104 S N 0.622 116.324 115.700 0.004 0.000 2.395 104 S HA -0.067 4.419 4.470 0.027 0.000 0.225 104 S C 0.819 175.417 174.600 -0.003 0.000 1.027 104 S CA 1.098 59.299 58.200 0.003 0.000 0.965 104 S CB -0.086 63.120 63.200 0.010 0.000 0.812 104 S HN 0.672 nan 8.310 nan 0.000 0.482 105 N N -0.848 117.847 118.700 -0.007 0.000 2.240 105 N HA 0.386 5.142 4.740 0.027 0.000 0.240 105 N C 0.802 176.298 175.510 -0.024 0.000 1.277 105 N CA 0.191 53.233 53.050 -0.014 0.000 0.873 105 N CB 0.512 38.990 38.487 -0.015 0.000 1.222 105 N HN 0.195 nan 8.380 nan 0.000 0.507 106 G N 0.366 109.150 108.800 -0.025 0.000 2.216 106 G HA2 -0.416 3.560 3.960 0.027 0.000 0.269 106 G HA3 -0.416 3.560 3.960 0.027 0.000 0.269 106 G C -0.100 174.773 174.900 -0.045 0.000 0.981 106 G CA 0.423 45.501 45.100 -0.036 0.000 0.658 106 G HN 0.473 nan 8.290 nan 0.000 0.539 107 N N 0.634 119.305 118.700 -0.048 0.000 2.294 107 N HA 0.278 5.034 4.740 0.027 0.000 0.248 107 N C 0.733 176.201 175.510 -0.068 0.000 1.242 107 N CA 0.610 53.618 53.050 -0.069 0.000 0.848 107 N CB 0.338 38.770 38.487 -0.091 0.000 1.084 107 N HN 0.735 nan 8.380 nan 0.000 0.457 108 R N 0.295 120.747 120.500 -0.079 0.000 2.621 108 R HA 0.526 4.882 4.340 0.027 0.000 0.292 108 R C -1.432 174.819 176.300 -0.082 0.000 0.969 108 R CA -0.436 55.626 56.100 -0.062 0.000 0.887 108 R CB 0.178 30.450 30.300 -0.047 0.000 1.180 108 R HN 0.362 nan 8.270 nan 0.000 0.450 109 T N 4.498 119.019 114.554 -0.056 0.000 2.812 109 T HA 0.555 4.921 4.350 0.027 0.000 0.282 109 T C 0.023 174.727 174.700 0.007 0.000 0.990 109 T CA -0.480 61.589 62.100 -0.051 0.000 0.960 109 T CB 1.018 69.852 68.868 -0.056 0.000 0.948 109 T HN 0.513 nan 8.240 nan 0.000 0.438 110 I N 2.944 123.514 120.570 -0.000 0.000 2.418 110 I HA 0.421 4.607 4.170 0.027 0.000 0.287 110 I C -0.634 175.493 176.117 0.017 0.000 1.008 110 I CA -1.017 60.287 61.300 0.007 0.000 1.104 110 I CB 1.922 39.919 38.000 -0.005 0.000 1.264 110 I HN 0.278 nan 8.210 nan 0.000 0.438 111 V N 7.425 127.353 119.914 0.023 0.000 2.311 111 V HA 0.341 4.477 4.120 0.027 0.000 0.275 111 V C 0.014 176.125 176.094 0.028 0.000 1.022 111 V CA -0.482 61.835 62.300 0.028 0.000 0.830 111 V CB 1.610 33.451 31.823 0.030 0.000 1.012 111 V HN 0.523 nan 8.190 nan 0.000 0.452 112 L N 4.602 125.845 121.223 0.033 0.000 2.289 112 L HA 0.511 4.868 4.340 0.027 0.000 0.285 112 L C -0.298 176.625 176.870 0.088 0.000 1.049 112 L CA -0.652 54.212 54.840 0.040 0.000 0.804 112 L CB 1.076 43.145 42.059 0.016 0.000 1.195 112 L HN 0.746 nan 8.230 nan 0.000 0.428 113 H N 3.285 122.342 119.070 -0.022 0.000 2.700 113 H HA 0.279 4.851 4.556 0.027 0.000 0.269 113 H C -1.073 174.247 175.328 -0.013 0.000 1.222 113 H CA -0.607 55.430 56.048 -0.018 0.000 1.254 113 H CB 0.358 30.104 29.762 -0.026 0.000 1.413 113 H HN 0.414 nan 8.280 nan 0.000 0.507 114 D N 3.036 123.328 120.400 -0.181 0.000 2.295 114 D HA 0.119 4.775 4.640 0.027 0.000 0.248 114 D C 0.583 176.690 176.300 -0.322 0.000 1.154 114 D CA -0.015 53.855 54.000 -0.216 0.000 0.857 114 D CB 1.092 41.838 40.800 -0.091 0.000 1.117 114 D HN 0.732 nan 8.370 nan 0.000 0.468 115 T N -0.069 114.285 114.554 -0.333 0.000 3.051 115 T HA 0.159 4.526 4.350 0.027 0.000 0.356 115 T C 1.427 176.060 174.700 -0.112 0.000 1.204 115 T CA -0.263 61.686 62.100 -0.253 0.000 0.990 115 T CB 0.178 68.938 68.868 -0.180 0.000 1.628 115 T HN 0.115 nan 8.240 nan 0.000 0.550 116 S N -0.433 115.231 115.700 -0.059 0.000 2.404 116 S HA 0.161 4.647 4.470 0.027 0.000 0.223 116 S C 0.639 175.226 174.600 -0.022 0.000 1.040 116 S CA -0.327 57.857 58.200 -0.028 0.000 0.957 116 S CB -0.731 62.465 63.200 -0.007 0.000 0.826 116 S HN 0.531 nan 8.310 nan 0.000 0.491 117 L N 3.667 124.882 121.223 -0.015 0.000 3.819 117 L HA -0.101 4.255 4.340 0.027 0.000 0.439 117 L C -2.530 174.334 176.870 -0.010 0.000 0.914 117 L CA -0.229 54.609 54.840 -0.003 0.000 0.756 117 L CB -0.787 41.271 42.059 -0.002 0.000 1.225 117 L HN 0.064 nan 8.230 nan 0.000 0.806 118 P HA 0.170 nan 4.420 nan 0.000 0.274 118 P C -0.860 176.427 177.300 -0.021 0.000 1.231 118 P CA -0.541 62.552 63.100 -0.011 0.000 0.790 118 P CB 0.515 32.212 31.700 -0.004 0.000 0.951 119 D N 0.335 120.717 120.400 -0.029 0.000 2.382 119 D HA 0.037 4.694 4.640 0.027 0.000 0.245 119 D C 0.318 176.586 176.300 -0.055 0.000 1.120 119 D CA -0.208 53.765 54.000 -0.045 0.000 0.890 119 D CB 0.745 41.516 40.800 -0.049 0.000 1.201 119 D HN 0.071 nan 8.370 nan 0.000 0.433 120 V N 2.164 122.030 119.914 -0.079 0.000 2.872 120 V HA -0.008 4.128 4.120 0.027 0.000 0.302 120 V C 0.225 176.276 176.094 -0.071 0.000 1.166 120 V CA 0.625 62.873 62.300 -0.085 0.000 1.298 120 V CB 0.490 32.232 31.823 -0.135 0.000 0.894 120 V HN 0.710 nan 8.190 nan 0.000 0.509 121 S N 4.952 120.629 115.700 -0.038 0.000 2.607 121 S HA 0.762 5.248 4.470 0.027 0.000 0.303 121 S C 0.997 175.603 174.600 0.010 0.000 1.086 121 S CA -0.260 57.925 58.200 -0.024 0.000 0.995 121 S CB 1.810 65.005 63.200 -0.009 0.000 1.084 121 S HN 1.692 nan 8.310 nan 0.000 0.507 122 A N 1.801 124.627 122.820 0.010 0.000 1.958 122 A HA -0.087 4.249 4.320 0.027 0.000 0.221 122 A C 2.072 179.712 177.584 0.093 0.000 1.178 122 A CA 2.577 54.655 52.037 0.068 0.000 0.642 122 A CB -2.007 17.014 19.000 0.034 0.000 0.816 122 A HN 0.941 nan 8.150 nan 0.000 0.453 123 T N 0.273 114.856 114.554 0.048 0.000 2.881 123 T HA -0.112 4.254 4.350 0.027 0.000 0.270 123 T C 1.239 175.963 174.700 0.040 0.000 1.068 123 T CA 1.528 63.650 62.100 0.036 0.000 1.131 123 T CB -0.369 68.512 68.868 0.022 0.000 0.871 123 T HN 0.606 nan 8.240 nan 0.000 0.479 124 D N 0.295 120.726 120.400 0.052 0.000 2.183 124 D HA 0.046 4.702 4.640 0.027 0.000 0.205 124 D C 1.628 177.976 176.300 0.080 0.000 0.962 124 D CA 0.378 54.407 54.000 0.047 0.000 0.849 124 D CB -0.463 40.352 40.800 0.026 0.000 0.978 124 D HN 0.325 nan 8.370 nan 0.000 0.488 125 F N 1.884 121.799 119.950 -0.059 0.000 2.163 125 F HA -0.064 4.479 4.527 0.027 0.000 0.297 125 F C 2.129 177.907 175.800 -0.037 0.000 1.094 125 F CA 0.967 58.929 58.000 -0.064 0.000 1.290 125 F CB -0.091 38.858 39.000 -0.084 0.000 1.017 125 F HN -0.226 nan 8.300 nan 0.000 0.483 126 E N 0.892 121.068 120.200 -0.039 0.000 2.396 126 E HA -0.244 4.123 4.350 0.027 0.000 0.200 126 E C 1.610 178.135 176.600 -0.126 0.000 1.023 126 E CA 0.930 57.263 56.400 -0.111 0.000 0.857 126 E CB -0.496 29.194 29.700 -0.016 0.000 0.775 126 E HN 0.379 nan 8.360 nan 0.000 0.525 127 K N -0.161 120.177 120.400 -0.104 0.000 2.410 127 K HA 0.124 4.460 4.320 0.027 0.000 0.200 127 K C -0.828 175.713 176.600 -0.098 0.000 1.023 127 K CA -0.081 56.162 56.287 -0.073 0.000 1.149 127 K CB 0.451 32.935 32.500 -0.027 0.000 0.859 127 K HN -0.070 nan 8.250 nan 0.000 0.514 128 V N 1.778 121.574 119.914 -0.197 0.000 2.427 128 V HA 0.051 4.187 4.120 0.027 0.000 0.286 128 V C -0.321 175.695 176.094 -0.130 0.000 1.034 128 V CA -0.898 61.304 62.300 -0.164 0.000 0.893 128 V CB 1.427 33.083 31.823 -0.280 0.000 0.982 128 V HN 0.146 nan 8.190 nan 0.000 0.452 129 D N 4.214 124.580 120.400 -0.056 0.000 2.498 129 D HA 0.123 4.779 4.640 0.027 0.000 0.229 129 D C 1.183 177.416 176.300 -0.112 0.000 1.188 129 D CA 0.102 54.050 54.000 -0.086 0.000 1.028 129 D CB 0.218 40.956 40.800 -0.104 0.000 1.087 129 D HN 0.502 nan 8.370 nan 0.000 0.510 130 L N 2.170 123.338 121.223 -0.092 0.000 2.651 130 L HA -0.123 4.234 4.340 0.027 0.000 0.236 130 L C 2.240 179.020 176.870 -0.149 0.000 1.173 130 L CA 1.147 55.943 54.840 -0.073 0.000 0.843 130 L CB -0.921 40.927 42.059 -0.351 0.000 0.964 130 L HN 0.431 nan 8.230 nan 0.000 0.454 131 T N -3.977 110.488 114.554 -0.148 0.000 3.085 131 T HA -0.127 4.239 4.350 0.027 0.000 0.263 131 T C 1.532 176.114 174.700 -0.196 0.000 1.127 131 T CA 0.595 62.637 62.100 -0.096 0.000 1.103 131 T CB -0.005 68.839 68.868 -0.039 0.000 0.921 131 T HN 0.410 nan 8.240 nan 0.000 0.510 132 Q N -0.181 119.346 119.800 -0.456 0.000 2.392 132 Q HA 0.303 4.659 4.340 0.027 0.000 0.203 132 Q C -0.714 174.989 176.000 -0.494 0.000 0.917 132 Q CA 0.112 55.577 55.803 -0.563 0.000 0.939 132 Q CB 0.214 28.465 28.738 -0.812 0.000 1.063 132 Q HN 0.531 nan 8.270 nan 0.000 0.516 133 F N 0.452 120.401 119.950 -0.002 0.000 2.411 133 F HA 0.279 4.822 4.527 0.027 0.000 0.352 133 F C 1.094 176.921 175.800 0.046 0.000 1.123 133 F CA -1.263 56.755 58.000 0.030 0.000 1.044 133 F CB 1.185 40.200 39.000 0.025 0.000 1.135 133 F HN -0.184 nan 8.300 nan 0.000 0.461 134 K N 3.120 123.685 120.400 0.274 0.000 2.167 134 K HA -0.029 4.307 4.320 0.027 0.000 0.203 134 K C -0.181 176.583 176.600 0.274 0.000 1.052 134 K CA 0.921 57.339 56.287 0.218 0.000 0.956 134 K CB 0.376 32.995 32.500 0.200 0.000 0.735 134 K HN 0.597 nan 8.250 nan 0.000 0.451 135 W N 0.610 121.983 121.300 0.122 0.000 3.138 135 W HA 0.448 5.113 4.660 0.009 0.000 0.331 135 W C -1.996 174.558 176.519 0.059 0.000 1.166 135 W CA -1.047 56.349 57.345 0.085 0.000 1.212 135 W CB 1.271 30.774 29.460 0.071 0.000 1.399 135 W HN -0.199 nan 8.180 nan 0.000 0.514 136 I N 4.716 125.421 120.570 0.226 0.000 2.478 136 I HA 0.109 4.296 4.170 0.027 0.000 0.287 136 I C -0.918 175.379 176.117 0.301 0.000 1.042 136 I CA -0.728 60.676 61.300 0.174 0.000 1.067 136 I CB 2.153 40.154 38.000 0.001 0.000 1.233 136 I HN 0.321 nan 8.210 nan 0.000 0.431 137 H N 6.812 126.013 119.070 0.218 0.000 2.466 137 H HA 0.658 5.229 4.556 0.025 0.000 0.338 137 H C -1.379 173.968 175.328 0.032 0.000 1.091 137 H CA -0.336 55.833 56.048 0.200 0.000 1.207 137 H CB 1.404 31.282 29.762 0.193 0.000 1.466 137 H HN 0.441 nan 8.280 nan 0.000 0.493 138 I N 4.539 124.777 120.570 -0.553 0.000 2.411 138 I HA 0.109 4.296 4.170 0.027 0.000 0.284 138 I C -0.341 175.506 176.117 -0.450 0.000 1.012 138 I CA -0.581 60.461 61.300 -0.429 0.000 1.119 138 I CB 1.479 39.290 38.000 -0.315 0.000 1.261 138 I HN 0.665 nan 8.210 nan 0.000 0.448 139 E N 6.076 126.094 120.200 -0.304 0.000 2.292 139 E HA 0.204 4.571 4.350 0.027 0.000 0.265 139 E C 0.452 176.983 176.600 -0.116 0.000 1.093 139 E CA -0.441 55.866 56.400 -0.155 0.000 0.922 139 E CB 0.715 30.386 29.700 -0.048 0.000 1.001 139 E HN 0.755 nan 8.360 nan 0.000 0.444 140 G N 4.392 113.141 108.800 -0.084 0.000 2.327 140 G HA2 0.053 4.029 3.960 0.027 0.000 0.278 140 G HA3 0.053 4.029 3.960 0.027 0.000 0.278 140 G C 0.158 175.043 174.900 -0.025 0.000 1.145 140 G CA -0.190 44.879 45.100 -0.053 0.000 1.097 140 G HN 0.678 nan 8.290 nan 0.000 0.430 141 R N 1.938 122.414 120.500 -0.040 0.000 2.712 141 R HA 0.113 4.470 4.340 0.027 0.000 0.132 141 R C 0.382 176.670 176.300 -0.020 0.000 1.923 141 R CA 0.100 56.183 56.100 -0.027 0.000 1.539 141 R CB -0.029 30.245 30.300 -0.044 0.000 1.362 141 R HN 0.478 nan 8.270 nan 0.000 0.472 142 N N 1.430 120.106 118.700 -0.040 0.000 2.555 142 N HA 0.224 4.980 4.740 0.027 0.000 0.244 142 N C 0.174 175.660 175.510 -0.040 0.000 1.114 142 N CA 0.399 53.429 53.050 -0.033 0.000 0.963 142 N CB 1.078 39.540 38.487 -0.042 0.000 1.276 142 N HN 0.539 nan 8.380 nan 0.000 0.510 143 A N 3.359 126.172 122.820 -0.012 0.000 1.862 143 A HA -0.287 4.049 4.320 0.027 0.000 0.214 143 A C 2.221 179.786 177.584 -0.032 0.000 1.228 143 A CA 2.765 54.798 52.037 -0.007 0.000 0.665 143 A CB -1.538 17.489 19.000 0.045 0.000 0.845 143 A HN 0.800 nan 8.150 nan 0.000 0.459 144 S N 0.118 115.811 115.700 -0.011 0.000 2.457 144 S HA -0.386 4.101 4.470 0.027 0.000 0.269 144 S C 1.681 176.255 174.600 -0.044 0.000 1.139 144 S CA 2.351 60.540 58.200 -0.018 0.000 1.176 144 S CB -0.737 62.459 63.200 -0.007 0.000 1.088 144 S HN 0.729 nan 8.310 nan 0.000 0.443 145 E N 1.176 121.344 120.200 -0.053 0.000 2.285 145 E HA 0.011 4.377 4.350 0.027 0.000 0.194 145 E C 2.164 178.697 176.600 -0.112 0.000 0.997 145 E CA 0.911 57.271 56.400 -0.066 0.000 0.845 145 E CB -0.215 29.452 29.700 -0.055 0.000 0.782 145 E HN 0.782 nan 8.360 nan 0.000 0.491 146 Q N -0.781 118.932 119.800 -0.144 0.000 2.250 146 Q HA 0.036 4.392 4.340 0.027 0.000 0.200 146 Q C 2.050 177.885 176.000 -0.275 0.000 0.941 146 Q CA 0.799 56.468 55.803 -0.224 0.000 0.872 146 Q CB 0.403 29.011 28.738 -0.217 0.000 0.965 146 Q HN 0.160 nan 8.270 nan 0.000 0.480 147 V N 1.665 121.429 119.914 -0.250 0.000 2.568 147 V HA -0.288 3.848 4.120 0.027 0.000 0.253 147 V C 1.880 177.774 176.094 -0.333 0.000 1.072 147 V CA 1.799 63.864 62.300 -0.392 0.000 1.084 147 V CB -0.368 31.316 31.823 -0.232 0.000 0.676 147 V HN 0.298 nan 8.190 nan 0.000 0.469 148 K N -0.665 119.627 120.400 -0.181 0.000 2.031 148 K HA -0.066 4.270 4.320 0.027 0.000 0.205 148 K C 2.193 178.750 176.600 -0.071 0.000 1.049 148 K CA 1.374 57.604 56.287 -0.096 0.000 0.939 148 K CB -0.259 32.215 32.500 -0.042 0.000 0.717 148 K HN 0.340 nan 8.250 nan 0.000 0.438 149 M N 0.876 120.401 119.600 -0.126 0.000 2.144 149 M HA -0.215 4.281 4.480 0.027 0.000 0.260 149 M C 2.051 178.291 176.300 -0.100 0.000 1.067 149 M CA 1.647 56.860 55.300 -0.145 0.000 1.095 149 M CB -0.378 31.807 32.600 -0.693 0.000 1.365 149 M HN 0.129 nan 8.290 nan 0.000 0.406 150 L N -0.761 120.312 121.223 -0.250 0.000 2.027 150 L HA -0.218 4.138 4.340 0.027 0.000 0.206 150 L C 2.715 179.530 176.870 -0.093 0.000 1.074 150 L CA 0.919 55.619 54.840 -0.234 0.000 0.745 150 L CB -0.960 40.771 42.059 -0.547 0.000 0.898 150 L HN 0.313 nan 8.230 nan 0.000 0.433 151 Q N 0.233 119.959 119.800 -0.124 0.000 2.082 151 Q HA -0.319 4.037 4.340 0.027 0.000 0.211 151 Q C 2.248 178.284 176.000 0.061 0.000 1.002 151 Q CA 1.972 57.778 55.803 0.005 0.000 0.868 151 Q CB -0.599 28.139 28.738 0.000 0.000 0.931 151 Q HN 0.463 nan 8.270 nan 0.000 0.414 152 R N 0.405 120.957 120.500 0.086 0.000 2.091 152 R HA -0.141 4.216 4.340 0.027 0.000 0.238 152 R C 2.404 178.781 176.300 0.129 0.000 1.136 152 R CA 1.430 57.600 56.100 0.116 0.000 0.959 152 R CB -0.250 30.145 30.300 0.159 0.000 0.856 152 R HN 0.283 nan 8.270 nan 0.000 0.437 153 I N 0.772 121.428 120.570 0.143 0.000 2.202 153 I HA -0.257 3.929 4.170 0.027 0.000 0.242 153 I C 1.750 177.936 176.117 0.115 0.000 1.091 153 I CA 1.224 62.594 61.300 0.117 0.000 1.368 153 I CB -0.538 37.519 38.000 0.094 0.000 1.058 153 I HN 0.148 nan 8.210 nan 0.000 0.410 154 D N 1.412 121.873 120.400 0.101 0.000 2.133 154 D HA -0.182 4.474 4.640 0.027 0.000 0.195 154 D C 2.261 178.614 176.300 0.089 0.000 0.997 154 D CA 1.720 55.778 54.000 0.096 0.000 0.840 154 D CB -0.206 40.666 40.800 0.120 0.000 0.947 154 D HN 0.379 nan 8.370 nan 0.000 0.452 155 A N 0.338 123.213 122.820 0.093 0.000 1.845 155 A HA -0.251 4.085 4.320 0.027 0.000 0.215 155 A C 2.076 179.709 177.584 0.082 0.000 1.195 155 A CA 2.152 54.234 52.037 0.074 0.000 0.616 155 A CB -1.213 17.828 19.000 0.068 0.000 0.832 155 A HN 0.428 nan 8.150 nan 0.000 0.443 156 H N -0.165 118.914 119.070 0.015 0.000 2.422 156 H HA -0.114 4.458 4.556 0.026 0.000 0.298 156 H C 1.907 177.238 175.328 0.004 0.000 1.098 156 H CA 2.031 58.083 56.048 0.006 0.000 1.315 156 H CB -0.248 29.518 29.762 0.007 0.000 1.382 156 H HN 0.656 nan 8.280 nan 0.000 0.523 157 N N -1.075 117.723 118.700 0.164 0.000 2.216 157 N HA -0.132 4.624 4.740 0.027 0.000 0.183 157 N C 1.863 177.383 175.510 0.017 0.000 1.017 157 N CA 1.373 54.483 53.050 0.101 0.000 0.861 157 N CB 0.030 38.565 38.487 0.080 0.000 0.986 157 N HN 0.505 nan 8.380 nan 0.000 0.428 158 T N -0.494 114.065 114.554 0.009 0.000 2.778 158 T HA -0.147 4.220 4.350 0.027 0.000 0.269 158 T C 1.445 176.123 174.700 -0.037 0.000 1.050 158 T CA 1.032 63.126 62.100 -0.009 0.000 1.137 158 T CB -0.246 68.621 68.868 -0.002 0.000 0.860 158 T HN 0.170 nan 8.240 nan 0.000 0.468 159 R N 1.204 121.659 120.500 -0.076 0.000 2.449 159 R HA 0.291 4.647 4.340 0.027 0.000 0.262 159 R C 0.044 176.272 176.300 -0.120 0.000 1.006 159 R CA -0.021 56.016 56.100 -0.106 0.000 1.104 159 R CB 0.159 30.370 30.300 -0.149 0.000 1.206 159 R HN 0.444 nan 8.270 nan 0.000 0.538 160 Q N 0.253 120.004 119.800 -0.082 0.000 2.389 160 Q HA 0.372 4.728 4.340 0.027 0.000 0.277 160 Q C -2.670 173.315 176.000 -0.026 0.000 1.082 160 Q CA -2.540 53.227 55.803 -0.060 0.000 0.810 160 Q CB 2.152 30.863 28.738 -0.045 0.000 1.374 160 Q HN -0.114 nan 8.270 nan 0.000 0.422 161 P HA 0.019 nan 4.420 nan 0.000 0.263 161 P C -2.123 175.175 177.300 -0.004 0.000 1.175 161 P CA -0.685 62.409 63.100 -0.010 0.000 0.761 161 P CB -0.047 31.649 31.700 -0.007 0.000 0.794 162 P HA -0.059 nan 4.420 nan 0.000 0.299 162 P C 0.533 177.832 177.300 -0.001 0.000 1.515 162 P CA 1.075 64.173 63.100 -0.004 0.000 0.770 162 P CB -0.107 31.590 31.700 -0.005 0.000 1.614 163 E N -1.007 119.194 120.200 0.002 0.000 2.712 163 E HA 0.049 4.415 4.350 0.027 0.000 0.221 163 E C 0.530 177.137 176.600 0.012 0.000 0.943 163 E CA 0.246 56.649 56.400 0.005 0.000 1.259 163 E CB 0.612 30.313 29.700 0.003 0.000 1.167 163 E HN 0.072 nan 8.360 nan 0.000 0.569 164 Q N 0.725 120.534 119.800 0.015 0.000 2.135 164 Q HA 0.239 4.595 4.340 0.027 0.000 0.222 164 Q C -0.398 175.632 176.000 0.051 0.000 0.808 164 Q CA 0.004 55.825 55.803 0.030 0.000 1.049 164 Q CB 1.245 29.997 28.738 0.024 0.000 1.168 164 Q HN 0.079 nan 8.270 nan 0.000 0.483 165 K N 0.585 121.006 120.400 0.035 0.000 2.219 165 K HA 0.334 4.670 4.320 0.027 0.000 0.258 165 K C 0.109 176.724 176.600 0.025 0.000 1.008 165 K CA -0.080 56.232 56.287 0.041 0.000 0.928 165 K CB 1.102 33.606 32.500 0.006 0.000 0.983 165 K HN 0.002 nan 8.250 nan 0.000 0.484 166 I N 2.899 123.480 120.570 0.019 0.000 2.312 166 I HA 0.153 4.339 4.170 0.027 0.000 0.290 166 I C 0.435 176.452 176.117 -0.167 0.000 1.008 166 I CA -0.729 60.550 61.300 -0.035 0.000 1.226 166 I CB 0.913 38.902 38.000 -0.018 0.000 1.371 166 I HN 0.328 nan 8.210 nan 0.000 0.468 167 R N 4.840 125.151 120.500 -0.315 0.000 2.594 167 R HA 0.442 4.798 4.340 0.027 0.000 0.272 167 R C -0.753 174.992 176.300 -0.925 0.000 1.074 167 R CA -0.313 55.349 56.100 -0.730 0.000 1.105 167 R CB 1.224 30.821 30.300 -1.172 0.000 1.008 167 R HN 0.313 nan 8.270 nan 0.000 0.472 168 V N 1.769 121.215 119.914 -0.780 0.000 2.638 168 V HA 0.328 4.465 4.120 0.027 0.000 0.306 168 V C -0.399 175.596 176.094 -0.165 0.000 1.052 168 V CA -0.685 61.363 62.300 -0.421 0.000 0.885 168 V CB 2.214 33.932 31.823 -0.175 0.000 0.999 168 V HN 0.955 nan 8.190 nan 0.000 0.424 169 S N 3.367 119.216 115.700 0.249 0.000 2.536 169 S HA 0.887 5.373 4.470 0.027 0.000 0.298 169 S C -0.997 173.777 174.600 0.290 0.000 1.083 169 S CA -0.841 57.660 58.200 0.502 0.000 0.995 169 S CB 2.162 66.028 63.200 1.111 0.000 1.058 169 S HN 0.424 nan 8.310 nan 0.000 0.488 170 V N 1.594 121.628 119.914 0.200 0.000 2.656 170 V HA 0.507 4.644 4.120 0.027 0.000 0.307 170 V C -0.471 175.700 176.094 0.128 0.000 1.051 170 V CA -0.598 61.706 62.300 0.008 0.000 0.893 170 V CB 1.726 33.522 31.823 -0.046 0.000 0.999 170 V HN 1.032 nan 8.190 nan 0.000 0.426 171 E N 3.744 123.952 120.200 0.014 0.000 2.133 171 E HA 0.480 4.847 4.350 0.027 0.000 0.274 171 E C -1.410 175.203 176.600 0.022 0.000 0.930 171 E CA -0.490 55.987 56.400 0.127 0.000 0.770 171 E CB 1.803 31.583 29.700 0.134 0.000 1.104 171 E HN 0.461 nan 8.360 nan 0.000 0.403 172 V N 6.232 126.154 119.914 0.013 0.000 2.247 172 V HA 0.074 4.210 4.120 0.027 0.000 0.262 172 V C 0.936 177.067 176.094 0.062 0.000 1.096 172 V CA -0.301 62.009 62.300 0.016 0.000 0.895 172 V CB 0.692 32.500 31.823 -0.026 0.000 1.141 172 V HN 0.764 nan 8.190 nan 0.000 0.478 173 E N 2.488 122.719 120.200 0.052 0.000 2.122 173 E HA 0.053 4.419 4.350 0.027 0.000 0.190 173 E C 0.641 177.261 176.600 0.034 0.000 0.977 173 E CA 0.723 57.148 56.400 0.042 0.000 0.820 173 E CB 0.404 30.119 29.700 0.025 0.000 0.770 173 E HN 0.569 nan 8.360 nan 0.000 0.462 174 K N 0.838 121.268 120.400 0.050 0.000 2.138 174 K HA 0.226 4.562 4.320 0.027 0.000 0.263 174 K C -2.210 174.464 176.600 0.123 0.000 0.965 174 K CA -1.808 54.510 56.287 0.051 0.000 0.868 174 K CB 1.368 33.895 32.500 0.044 0.000 1.083 174 K HN -0.230 nan 8.250 nan 0.000 0.443 175 P HA -0.036 nan 4.420 nan 0.000 0.263 175 P C -0.462 177.073 177.300 0.391 0.000 1.386 175 P CA 0.234 63.494 63.100 0.266 0.000 0.797 175 P CB 0.083 31.905 31.700 0.203 0.000 1.381 176 R N 1.255 121.935 120.500 0.301 0.000 2.438 176 R HA 0.032 4.388 4.340 0.027 0.000 0.287 176 R C 1.341 177.809 176.300 0.280 0.000 1.077 176 R CA 0.004 56.231 56.100 0.213 0.000 1.034 176 R CB 0.360 30.739 30.300 0.132 0.000 0.993 176 R HN 0.087 nan 8.270 nan 0.000 0.459 177 E N 2.888 123.048 120.200 -0.067 0.000 2.153 177 E HA -0.242 4.125 4.350 0.027 0.000 0.194 177 E C 1.152 177.754 176.600 0.004 0.000 0.988 177 E CA 1.194 57.361 56.400 -0.388 0.000 0.811 177 E CB 0.175 29.619 29.700 -0.427 0.000 0.746 177 E HN 0.729 nan 8.360 nan 0.000 0.466 178 E N 0.283 120.522 120.200 0.065 0.000 2.118 178 E HA -0.201 4.166 4.350 0.027 0.000 0.195 178 E C 2.108 178.817 176.600 0.182 0.000 0.992 178 E CA 0.987 57.444 56.400 0.094 0.000 0.804 178 E CB -0.026 29.709 29.700 0.059 0.000 0.741 178 E HN 0.363 nan 8.360 nan 0.000 0.458 179 L N -0.307 121.074 121.223 0.264 0.000 2.275 179 L HA -0.083 4.273 4.340 0.027 0.000 0.215 179 L C 1.995 179.103 176.870 0.396 0.000 1.119 179 L CA 0.464 55.473 54.840 0.281 0.000 0.790 179 L CB -0.364 41.845 42.059 0.249 0.000 0.919 179 L HN 0.150 nan 8.230 nan 0.000 0.443 180 F N 1.062 121.108 119.950 0.159 0.000 2.529 180 F HA -0.227 4.320 4.527 0.034 0.000 0.297 180 F C 2.440 178.351 175.800 0.184 0.000 1.114 180 F CA 0.770 58.860 58.000 0.149 0.000 1.467 180 F CB -0.103 38.911 39.000 0.023 0.000 1.096 180 F HN 0.366 nan 8.300 nan 0.000 0.586 181 Q N -0.327 119.685 119.800 0.354 0.000 2.352 181 Q HA 0.093 4.449 4.340 0.027 0.000 0.212 181 Q C 1.307 177.512 176.000 0.341 0.000 0.888 181 Q CA 0.268 56.244 55.803 0.288 0.000 0.934 181 Q CB -0.234 28.640 28.738 0.226 0.000 1.093 181 Q HN 0.460 nan 8.270 nan 0.000 0.523 182 L N 0.249 121.666 121.223 0.323 0.000 2.675 182 L HA 0.144 4.501 4.340 0.027 0.000 0.239 182 L C 0.845 177.843 176.870 0.212 0.000 1.151 182 L CA 0.177 55.181 54.840 0.272 0.000 0.905 182 L CB -0.287 41.839 42.059 0.112 0.000 1.057 182 L HN 0.174 nan 8.230 nan 0.000 0.435 183 F N -0.028 119.967 119.950 0.074 0.000 2.619 183 F HA 0.188 4.729 4.527 0.023 0.000 0.293 183 F C 1.800 177.546 175.800 -0.090 0.000 1.119 183 F CA 0.985 58.974 58.000 -0.017 0.000 1.445 183 F CB 0.676 39.649 39.000 -0.044 0.000 1.119 183 F HN 0.180 nan 8.300 nan 0.000 0.573 184 G N -0.976 107.825 108.800 0.001 0.000 2.261 184 G HA2 -0.191 3.785 3.960 0.027 0.000 0.228 184 G HA3 -0.191 3.785 3.960 0.027 0.000 0.228 184 G C -0.476 174.164 174.900 -0.432 0.000 2.090 184 G CA -0.228 44.815 45.100 -0.095 0.000 1.588 184 G HN 0.162 nan 8.290 nan 0.000 0.520 185 Y N 0.408 120.691 120.300 -0.029 0.000 2.693 185 Y HA 0.591 5.157 4.550 0.027 0.000 0.331 185 Y C 0.859 176.713 175.900 -0.076 0.000 1.092 185 Y CA -0.039 58.032 58.100 -0.048 0.000 1.131 185 Y CB 1.652 40.085 38.460 -0.045 0.000 1.318 185 Y HN 1.988 nan 8.280 nan 0.000 0.510 186 G N 0.977 109.830 108.800 0.088 0.000 2.716 186 G HA2 -0.180 3.796 3.960 0.027 0.000 0.686 186 G HA3 -0.180 3.796 3.960 0.027 0.000 0.686 186 G C -0.511 174.356 174.900 -0.056 0.000 1.337 186 G CA -0.197 44.899 45.100 -0.007 0.000 0.829 186 G HN 0.658 nan 8.290 nan 0.000 0.599 187 D N -0.920 119.421 120.400 -0.099 0.000 2.289 187 D HA 0.096 4.752 4.640 0.027 0.000 0.207 187 D C 1.187 177.455 176.300 -0.053 0.000 0.966 187 D CA 1.416 55.358 54.000 -0.097 0.000 0.868 187 D CB 0.557 41.252 40.800 -0.174 0.000 0.943 187 D HN 0.437 nan 8.370 nan 0.000 0.514 188 V N 1.573 121.472 119.914 -0.026 0.000 2.525 188 V HA 0.284 4.420 4.120 0.027 0.000 0.299 188 V C -0.218 175.785 176.094 -0.151 0.000 1.034 188 V CA -0.839 61.418 62.300 -0.071 0.000 0.863 188 V CB 2.682 34.540 31.823 0.058 0.000 0.999 188 V HN -0.271 nan 8.190 nan 0.000 0.423 189 V N 5.365 125.122 119.914 -0.262 0.000 2.350 189 V HA 0.485 4.621 4.120 0.027 0.000 0.285 189 V C -0.634 175.284 176.094 -0.294 0.000 1.014 189 V CA -0.379 61.763 62.300 -0.262 0.000 0.831 189 V CB 1.233 32.849 31.823 -0.345 0.000 1.000 189 V HN 0.677 nan 8.190 nan 0.000 0.433 190 F N 4.304 124.259 119.950 0.008 0.000 2.411 190 F HA 0.544 5.101 4.527 0.051 0.000 0.355 190 F C 0.230 176.036 175.800 0.010 0.000 1.117 190 F CA -0.351 57.695 58.000 0.077 0.000 1.139 190 F CB 1.619 40.718 39.000 0.164 0.000 1.120 190 F HN 0.309 nan 8.300 nan 0.000 0.493 191 V N 4.367 124.406 119.914 0.207 0.000 2.555 191 V HA 0.651 4.787 4.120 0.027 0.000 0.302 191 V C -0.248 175.967 176.094 0.202 0.000 1.038 191 V CA -0.465 61.940 62.300 0.175 0.000 0.887 191 V CB 1.768 33.710 31.823 0.198 0.000 0.991 191 V HN 0.816 nan 8.190 nan 0.000 0.434 192 S N 4.675 120.460 115.700 0.141 0.000 2.669 192 S HA 0.348 4.834 4.470 0.027 0.000 0.270 192 S C 1.053 175.660 174.600 0.011 0.000 1.225 192 S CA 0.160 58.403 58.200 0.071 0.000 0.991 192 S CB 1.272 64.483 63.200 0.019 0.000 0.987 192 S HN 0.952 nan 8.310 nan 0.000 0.552 193 K N 0.632 120.933 120.400 -0.165 0.000 2.063 193 K HA -0.232 4.105 4.320 0.027 0.000 0.208 193 K C 1.655 178.067 176.600 -0.313 0.000 1.048 193 K CA 2.149 58.120 56.287 -0.527 0.000 0.928 193 K CB -0.684 31.278 32.500 -0.897 0.000 0.713 193 K HN 0.777 nan 8.250 nan 0.000 0.442 194 D N -0.454 119.845 120.400 -0.169 0.000 2.092 194 D HA -0.166 4.490 4.640 0.027 0.000 0.193 194 D C 1.739 178.068 176.300 0.049 0.000 0.994 194 D CA 1.911 55.876 54.000 -0.059 0.000 0.828 194 D CB 0.092 40.819 40.800 -0.120 0.000 0.963 194 D HN 0.095 nan 8.370 nan 0.000 0.450 195 V N 0.965 120.905 119.914 0.043 0.000 2.255 195 V HA -0.276 3.861 4.120 0.027 0.000 0.247 195 V C 2.614 178.839 176.094 0.218 0.000 1.051 195 V CA 1.998 64.373 62.300 0.124 0.000 1.018 195 V CB -1.243 30.655 31.823 0.125 0.000 0.641 195 V HN 0.374 nan 8.190 nan 0.000 0.445 196 A N -0.387 122.581 122.820 0.246 0.000 1.883 196 A HA -0.264 4.072 4.320 0.027 0.000 0.217 196 A C 2.347 180.181 177.584 0.416 0.000 1.186 196 A CA 2.255 54.554 52.037 0.437 0.000 0.624 196 A CB -0.512 18.811 19.000 0.538 0.000 0.822 196 A HN 0.538 nan 8.150 nan 0.000 0.444 197 K N -1.350 119.211 120.400 0.268 0.000 1.985 197 K HA -0.166 4.170 4.320 0.027 0.000 0.210 197 K C 1.685 178.372 176.600 0.145 0.000 1.047 197 K CA 1.640 58.053 56.287 0.208 0.000 0.932 197 K CB -0.345 32.216 32.500 0.102 0.000 0.716 197 K HN 0.588 nan 8.250 nan 0.000 0.439 198 H N -0.316 118.791 119.070 0.062 0.000 2.565 198 H HA -0.020 4.552 4.556 0.026 0.000 0.285 198 H C 0.894 176.259 175.328 0.061 0.000 1.064 198 H CA 0.665 56.745 56.048 0.053 0.000 1.196 198 H CB -0.005 29.792 29.762 0.059 0.000 1.332 198 H HN 0.075 nan 8.280 nan 0.000 0.621 199 L N -2.091 119.199 121.223 0.112 0.000 3.515 199 L HA 0.282 4.638 4.340 0.027 0.000 0.322 199 L C 1.148 177.860 176.870 -0.262 0.000 1.225 199 L CA 0.589 55.448 54.840 0.031 0.000 1.104 199 L CB 0.819 42.964 42.059 0.143 0.000 1.506 199 L HN 0.340 nan 8.230 nan 0.000 0.624 200 G N -0.338 108.318 108.800 -0.240 0.000 2.184 200 G HA2 -0.235 3.741 3.960 0.027 0.000 0.206 200 G HA3 -0.235 3.741 3.960 0.027 0.000 0.206 200 G C -0.151 174.534 174.900 -0.358 0.000 0.995 200 G CA -0.201 44.681 45.100 -0.363 0.000 0.651 200 G HN 0.102 nan 8.290 nan 0.000 0.511 201 F N 0.838 120.871 119.950 0.138 0.000 2.422 201 F HA 0.641 5.194 4.527 0.043 0.000 0.333 201 F C 1.191 177.130 175.800 0.232 0.000 1.095 201 F CA -1.006 57.089 58.000 0.159 0.000 1.038 201 F CB 1.681 40.790 39.000 0.182 0.000 1.156 201 F HN -0.118 nan 8.300 nan 0.000 0.483 202 Q N 0.809 120.816 119.800 0.345 0.000 2.282 202 Q HA 0.196 4.552 4.340 0.027 0.000 0.206 202 Q C -0.158 175.913 176.000 0.119 0.000 0.878 202 Q CA 0.127 56.085 55.803 0.258 0.000 0.944 202 Q CB 0.577 29.395 28.738 0.134 0.000 1.100 202 Q HN 0.727 nan 8.270 nan 0.000 0.509 203 S N -2.601 112.952 115.700 -0.247 0.000 2.627 203 S HA 0.608 5.095 4.470 0.027 0.000 0.268 203 S C 0.397 174.281 174.600 -1.193 0.000 1.130 203 S CA -0.288 57.207 58.200 -1.174 0.000 0.819 203 S CB 0.738 63.570 63.200 -0.613 0.000 1.100 203 S HN -0.032 nan 8.310 nan 0.000 0.465 204 A N 0.987 123.006 122.820 -1.335 0.000 1.877 204 A HA -0.015 4.321 4.320 0.027 0.000 0.216 204 A C 1.744 179.163 177.584 -0.274 0.000 1.186 204 A CA 2.152 53.903 52.037 -0.477 0.000 0.620 204 A CB -1.403 17.474 19.000 -0.204 0.000 0.822 204 A HN 0.929 nan 8.150 nan 0.000 0.443 205 E N -0.016 120.010 120.200 -0.290 0.000 2.085 205 E HA -0.205 4.162 4.350 0.027 0.000 0.194 205 E C 1.902 178.392 176.600 -0.183 0.000 0.994 205 E CA 1.532 57.819 56.400 -0.189 0.000 0.801 205 E CB -0.253 29.339 29.700 -0.180 0.000 0.743 205 E HN 0.822 nan 8.360 nan 0.000 0.453 206 E N 0.202 120.279 120.200 -0.206 0.000 2.028 206 E HA -0.148 4.218 4.350 0.027 0.000 0.191 206 E C 2.087 178.422 176.600 -0.442 0.000 0.988 206 E CA 0.930 57.231 56.400 -0.165 0.000 0.799 206 E CB -0.159 29.541 29.700 -0.001 0.000 0.755 206 E HN 0.258 nan 8.360 nan 0.000 0.447 207 A N 1.050 123.548 122.820 -0.536 0.000 1.917 207 A HA -0.210 4.126 4.320 0.027 0.000 0.219 207 A C 2.197 179.456 177.584 -0.542 0.000 1.182 207 A CA 1.364 52.860 52.037 -0.901 0.000 0.633 207 A CB -0.774 18.111 19.000 -0.192 0.000 0.819 207 A HN 0.312 nan 8.150 nan 0.000 0.448 208 L N -1.413 119.666 121.223 -0.240 0.000 2.056 208 L HA -0.163 4.193 4.340 0.027 0.000 0.207 208 L C 2.918 179.750 176.870 -0.064 0.000 1.078 208 L CA 0.981 55.775 54.840 -0.077 0.000 0.749 208 L CB -0.469 41.575 42.059 -0.025 0.000 0.901 208 L HN 0.287 nan 8.230 nan 0.000 0.433 209 R N 0.220 120.641 120.500 -0.132 0.000 2.062 209 R HA -0.055 4.302 4.340 0.027 0.000 0.231 209 R C 2.295 178.555 176.300 -0.068 0.000 1.136 209 R CA 1.381 57.437 56.100 -0.074 0.000 0.948 209 R CB -1.465 28.793 30.300 -0.069 0.000 0.845 209 R HN 0.368 nan 8.270 nan 0.000 0.430 210 G N 1.137 109.802 108.800 -0.225 0.000 2.513 210 G HA2 -0.229 3.747 3.960 0.027 0.000 0.219 210 G HA3 -0.229 3.747 3.960 0.027 0.000 0.219 210 G C 1.459 176.348 174.900 -0.018 0.000 1.160 210 G CA 0.758 45.792 45.100 -0.110 0.000 0.767 210 G HN 0.267 nan 8.290 nan 0.000 0.571 211 L N -1.612 119.537 121.223 -0.124 0.000 2.554 211 L HA 0.263 4.620 4.340 0.027 0.000 0.225 211 L C 2.295 179.204 176.870 0.066 0.000 1.104 211 L CA -0.206 54.623 54.840 -0.019 0.000 0.866 211 L CB -0.079 41.994 42.059 0.023 0.000 1.047 211 L HN 0.190 nan 8.230 nan 0.000 0.468 212 Y N 1.569 121.869 120.300 -0.001 0.000 2.207 212 Y HA -0.204 4.366 4.550 0.033 0.000 0.287 212 Y C 2.319 178.240 175.900 0.035 0.000 1.156 212 Y CA 1.540 59.658 58.100 0.030 0.000 1.182 212 Y CB -0.336 38.126 38.460 0.003 0.000 0.979 212 Y HN 0.141 nan 8.280 nan 0.000 0.521 213 G N -0.238 108.609 108.800 0.079 0.000 2.527 213 G HA2 -0.237 3.739 3.960 0.027 0.000 0.219 213 G HA3 -0.237 3.739 3.960 0.027 0.000 0.219 213 G C 1.600 176.467 174.900 -0.055 0.000 1.117 213 G CA 0.621 45.736 45.100 0.025 0.000 0.759 213 G HN 0.398 nan 8.290 nan 0.000 0.556 214 R N -0.215 120.237 120.500 -0.081 0.000 2.334 214 R HA 0.191 4.547 4.340 0.027 0.000 0.216 214 R C 0.733 177.023 176.300 -0.017 0.000 0.905 214 R CA 0.017 56.084 56.100 -0.055 0.000 1.064 214 R CB 0.384 30.596 30.300 -0.147 0.000 1.046 214 R HN 0.383 nan 8.270 nan 0.000 0.508 215 V N -0.573 119.242 119.914 -0.166 0.000 2.863 215 V HA 0.365 4.501 4.120 0.027 0.000 0.307 215 V C 0.290 176.254 176.094 -0.217 0.000 1.061 215 V CA -1.299 60.874 62.300 -0.211 0.000 1.024 215 V CB 1.336 32.920 31.823 -0.398 0.000 1.049 215 V HN 0.049 nan 8.190 nan 0.000 0.471 216 R N 2.314 122.706 120.500 -0.182 0.000 2.570 216 R HA 0.150 4.506 4.340 0.027 0.000 0.277 216 R C 0.499 176.731 176.300 -0.114 0.000 1.039 216 R CA -0.057 55.952 56.100 -0.152 0.000 1.065 216 R CB 0.351 30.564 30.300 -0.145 0.000 0.964 216 R HN 0.960 nan 8.270 nan 0.000 0.428 217 K N 3.404 123.760 120.400 -0.072 0.000 2.504 217 K HA -0.086 4.250 4.320 0.027 0.000 0.278 217 K C 0.269 176.867 176.600 -0.003 0.000 1.025 217 K CA 1.372 57.646 56.287 -0.021 0.000 1.093 217 K CB -0.122 32.372 32.500 -0.010 0.000 0.873 217 K HN 0.912 nan 8.250 nan 0.000 0.483 218 G N 1.799 110.627 108.800 0.047 0.000 2.136 218 G HA2 -0.242 3.734 3.960 0.027 0.000 0.242 218 G HA3 -0.242 3.734 3.960 0.027 0.000 0.242 218 G C -0.032 174.897 174.900 0.049 0.000 0.989 218 G CA 0.096 45.229 45.100 0.054 0.000 0.682 218 G HN 0.947 nan 8.290 nan 0.000 0.522 219 A N -0.681 122.165 122.820 0.044 0.000 2.306 219 A HA 0.854 5.190 4.320 0.027 0.000 0.330 219 A C 0.214 177.858 177.584 0.101 0.000 1.146 219 A CA -0.222 51.819 52.037 0.008 0.000 0.827 219 A CB 1.728 20.678 19.000 -0.083 0.000 1.178 219 A HN 1.135 nan 8.150 nan 0.000 0.490 220 V N 2.321 122.270 119.914 0.059 0.000 2.407 220 V HA 0.295 4.431 4.120 0.027 0.000 0.278 220 V C -0.317 175.799 176.094 0.036 0.000 1.037 220 V CA -0.466 61.892 62.300 0.095 0.000 0.900 220 V CB 1.050 32.893 31.823 0.033 0.000 0.983 220 V HN 0.744 nan 8.190 nan 0.000 0.459 221 L N 6.976 128.288 121.223 0.147 0.000 2.276 221 L HA 0.597 4.953 4.340 0.027 0.000 0.286 221 L C -0.282 176.614 176.870 0.043 0.000 1.061 221 L CA 0.326 55.211 54.840 0.075 0.000 0.807 221 L CB 1.452 43.643 42.059 0.220 0.000 1.177 221 L HN 0.458 nan 8.230 nan 0.000 0.429 222 V N 4.440 124.333 119.914 -0.035 0.000 2.555 222 V HA 0.473 4.610 4.120 0.027 0.000 0.302 222 V C -0.629 175.582 176.094 0.195 0.000 1.038 222 V CA -0.644 61.693 62.300 0.061 0.000 0.887 222 V CB 1.648 33.436 31.823 -0.058 0.000 0.991 222 V HN 0.902 nan 8.190 nan 0.000 0.434 223 C N 5.195 124.641 119.300 0.244 0.000 2.442 223 C HA 0.829 5.305 4.460 0.027 0.000 0.335 223 C C 0.545 175.675 174.990 0.235 0.000 1.134 223 C CA -0.376 58.802 59.018 0.266 0.000 1.344 223 C CB -0.202 27.694 27.740 0.261 0.000 1.956 223 C HN 1.118 nan 8.230 nan 0.000 0.438 224 A N 4.780 127.668 122.820 0.114 0.000 2.304 224 A HA 0.683 5.019 4.320 0.027 0.000 0.271 224 A C -0.200 177.452 177.584 0.113 0.000 1.091 224 A CA -0.284 51.653 52.037 -0.166 0.000 0.812 224 A CB 0.466 19.065 19.000 -0.667 0.000 1.056 224 A HN 1.085 nan 8.150 nan 0.000 0.489 225 W N 1.148 122.362 121.300 -0.143 0.000 0.923 225 W HA 0.422 5.097 4.660 0.025 0.000 0.297 225 W C 0.435 176.925 176.519 -0.049 0.000 0.847 225 W CA 0.204 57.520 57.345 -0.049 0.000 1.867 225 W CB 0.146 29.608 29.460 0.002 0.000 1.493 225 W HN 1.445 nan 8.180 nan 0.000 0.494 226 A N 1.587 124.376 122.820 -0.053 0.000 5.481 226 A HA -0.385 3.951 4.320 0.027 0.000 0.318 226 A C 1.434 179.035 177.584 0.029 0.000 1.837 226 A CA 2.151 54.159 52.037 -0.049 0.000 0.717 226 A CB -1.326 17.624 19.000 -0.082 0.000 1.349 226 A HN 0.511 nan 8.150 nan 0.000 0.388 227 E N 0.714 120.942 120.200 0.046 0.000 2.515 227 E HA -0.073 4.294 4.350 0.027 0.000 0.201 227 E C 1.071 177.737 176.600 0.111 0.000 1.071 227 E CA 1.430 57.871 56.400 0.067 0.000 0.880 227 E CB -0.246 29.483 29.700 0.048 0.000 0.828 227 E HN 0.689 nan 8.360 nan 0.000 0.540 228 E N 0.549 120.855 120.200 0.178 0.000 2.479 228 E HA 0.197 4.563 4.350 0.027 0.000 0.193 228 E C 0.666 177.403 176.600 0.227 0.000 1.049 228 E CA 0.694 57.221 56.400 0.212 0.000 0.870 228 E CB 0.382 30.271 29.700 0.314 0.000 0.944 228 E HN 0.420 nan 8.360 nan 0.000 0.492 229 G N -0.224 108.674 108.800 0.163 0.000 2.508 229 G HA2 0.073 4.049 3.960 0.027 0.000 0.220 229 G HA3 0.073 4.049 3.960 0.027 0.000 0.220 229 G C -0.388 174.557 174.900 0.075 0.000 1.287 229 G CA -0.439 44.724 45.100 0.104 0.000 0.916 229 G HN 0.665 nan 8.290 nan 0.000 0.574 230 A N -0.811 122.035 122.820 0.043 0.000 2.587 230 A HA 0.801 5.138 4.320 0.027 0.000 0.293 230 A C -1.333 176.343 177.584 0.152 0.000 1.087 230 A CA 0.319 52.395 52.037 0.064 0.000 0.692 230 A CB 2.028 21.005 19.000 -0.039 0.000 1.291 230 A HN 1.008 nan 8.150 nan 0.000 0.407 231 D N -0.726 119.787 120.400 0.188 0.000 2.601 231 D HA 0.787 5.444 4.640 0.027 0.000 0.230 231 D C -0.394 176.002 176.300 0.160 0.000 1.106 231 D CA 0.383 54.487 54.000 0.173 0.000 0.873 231 D CB 2.116 42.991 40.800 0.125 0.000 1.515 231 D HN 0.944 nan 8.370 nan 0.000 0.468 232 A N 0.802 123.695 122.820 0.121 0.000 2.556 232 A HA 0.800 5.136 4.320 0.027 0.000 0.294 232 A C -1.981 175.635 177.584 0.052 0.000 1.091 232 A CA -0.582 51.513 52.037 0.097 0.000 0.704 232 A CB 1.384 20.443 19.000 0.099 0.000 1.300 232 A HN 0.436 nan 8.150 nan 0.000 0.406 233 L N 1.023 122.276 121.223 0.048 0.000 2.476 233 L HA 0.757 5.114 4.340 0.027 0.000 0.269 233 L C 0.192 177.047 176.870 -0.025 0.000 0.965 233 L CA 0.321 55.142 54.840 -0.033 0.000 0.845 233 L CB 1.711 43.723 42.059 -0.078 0.000 1.259 233 L HN 1.074 nan 8.230 nan 0.000 0.403 234 G N 3.609 112.352 108.800 -0.096 0.000 2.601 234 G HA2 0.562 4.538 3.960 0.027 0.000 0.317 234 G HA3 0.562 4.538 3.960 0.027 0.000 0.317 234 G C -2.257 172.559 174.900 -0.141 0.000 1.246 234 G CA -1.259 43.824 45.100 -0.028 0.000 1.012 234 G HN 0.508 nan 8.290 nan 0.000 0.494 235 P HA -0.047 nan 4.420 nan 0.000 0.221 235 P C 1.026 178.296 177.300 -0.049 0.000 1.145 235 P CA 1.281 64.409 63.100 0.048 0.000 0.795 235 P CB 0.192 31.942 31.700 0.083 0.000 0.775 236 D N -1.503 118.859 120.400 -0.064 0.000 2.340 236 D HA 0.049 4.705 4.640 0.027 0.000 0.220 236 D C 1.416 177.660 176.300 -0.094 0.000 1.039 236 D CA 0.567 54.531 54.000 -0.059 0.000 0.866 236 D CB -1.022 39.758 40.800 -0.034 0.000 0.913 236 D HN 0.194 nan 8.370 nan 0.000 0.523 237 G N 0.670 109.367 108.800 -0.172 0.000 2.175 237 G HA2 -0.357 3.619 3.960 0.027 0.000 0.265 237 G HA3 -0.357 3.619 3.960 0.027 0.000 0.265 237 G C 0.260 175.080 174.900 -0.134 0.000 0.979 237 G CA 0.540 45.523 45.100 -0.194 0.000 0.663 237 G HN 0.610 nan 8.290 nan 0.000 0.533 238 K N 0.305 120.645 120.400 -0.100 0.000 2.258 238 K HA 0.642 4.979 4.320 0.027 0.000 0.284 238 K C 0.261 176.825 176.600 -0.060 0.000 1.051 238 K CA -1.005 55.244 56.287 -0.064 0.000 0.923 238 K CB 0.736 33.214 32.500 -0.036 0.000 1.046 238 K HN 0.344 nan 8.250 nan 0.000 0.474 239 L N 5.842 127.036 121.223 -0.049 0.000 2.367 239 L HA 0.372 4.729 4.340 0.027 0.000 0.275 239 L C -1.261 175.617 176.870 0.012 0.000 1.129 239 L CA 0.203 55.025 54.840 -0.030 0.000 0.839 239 L CB 0.277 42.314 42.059 -0.038 0.000 1.133 239 L HN 0.639 nan 8.230 nan 0.000 0.453 240 L N 5.297 126.544 121.223 0.039 0.000 2.322 240 L HA 0.473 4.829 4.340 0.027 0.000 0.281 240 L C -0.900 176.051 176.870 0.135 0.000 1.014 240 L CA -0.819 54.067 54.840 0.076 0.000 0.815 240 L CB 1.525 43.623 42.059 0.066 0.000 1.247 240 L HN 0.686 nan 8.230 nan 0.000 0.421 241 H N 1.512 120.606 119.070 0.040 0.000 2.622 241 H HA 0.598 5.164 4.556 0.017 0.000 0.363 241 H C -1.174 174.205 175.328 0.084 0.000 1.151 241 H CA -0.406 55.672 56.048 0.049 0.000 1.184 241 H CB 2.181 31.952 29.762 0.015 0.000 1.643 241 H HN 0.492 nan 8.280 nan 0.000 0.531 242 S N 3.182 118.467 115.700 -0.691 0.000 2.594 242 S HA 0.289 4.775 4.470 0.027 0.000 0.296 242 S C -1.210 172.945 174.600 -0.741 0.000 1.124 242 S CA -0.924 56.975 58.200 -0.500 0.000 1.011 242 S CB 0.646 63.831 63.200 -0.026 0.000 1.016 242 S HN 0.752 nan 8.310 nan 0.000 0.485 243 D N 3.018 123.172 120.400 -0.411 0.000 2.423 243 D HA 0.470 5.126 4.640 0.027 0.000 0.238 243 D C 0.656 176.944 176.300 -0.020 0.000 1.142 243 D CA 0.466 54.400 54.000 -0.110 0.000 0.884 243 D CB 0.934 41.701 40.800 -0.056 0.000 1.199 243 D HN 0.748 nan 8.370 nan 0.000 0.438 244 A N 1.696 124.548 122.820 0.054 0.000 2.429 244 A HA 0.273 4.609 4.320 0.027 0.000 0.242 244 A C -0.191 177.477 177.584 0.140 0.000 1.088 244 A CA 0.021 52.153 52.037 0.159 0.000 0.784 244 A CB 0.062 19.126 19.000 0.107 0.000 1.038 244 A HN 0.601 nan 8.150 nan 0.000 0.501 245 F N 1.194 121.147 119.950 0.005 0.000 2.471 245 F HA 0.248 4.786 4.527 0.019 0.000 0.318 245 F C -1.900 173.897 175.800 -0.005 0.000 1.308 245 F CA -1.654 56.347 58.000 0.001 0.000 1.162 245 F CB 0.989 39.986 39.000 -0.006 0.000 1.383 245 F HN 0.339 nan 8.300 nan 0.000 0.552 246 P HA 0.041 nan 4.420 nan 0.000 0.263 246 P C -2.376 174.961 177.300 0.061 0.000 1.195 246 P CA -0.757 62.387 63.100 0.073 0.000 0.762 246 P CB 0.256 31.980 31.700 0.040 0.000 0.799 247 P HA 0.155 nan 4.420 nan 0.000 0.272 247 P C -1.979 175.332 177.300 0.019 0.000 1.223 247 P CA -1.401 61.717 63.100 0.030 0.000 0.784 247 P CB -0.236 31.471 31.700 0.011 0.000 0.923 248 P HA -0.044 nan 4.420 nan 0.000 0.218 248 P C 0.444 177.747 177.300 0.005 0.000 1.148 248 P CA 1.486 64.592 63.100 0.009 0.000 0.822 248 P CB 0.243 31.948 31.700 0.009 0.000 0.784 249 R N -0.449 120.053 120.500 0.002 0.000 2.435 249 R HA 0.360 4.717 4.340 0.027 0.000 0.308 249 R C -1.402 174.893 176.300 -0.008 0.000 0.975 249 R CA -0.532 55.566 56.100 -0.003 0.000 0.867 249 R CB 1.108 31.405 30.300 -0.005 0.000 1.171 249 R HN -0.239 nan 8.270 nan 0.000 0.470 250 V N 5.839 125.747 119.914 -0.009 0.000 2.455 250 V HA 0.088 4.224 4.120 0.027 0.000 0.273 250 V C 1.031 177.111 176.094 -0.023 0.000 1.045 250 V CA -0.044 62.246 62.300 -0.017 0.000 0.976 250 V CB 1.185 32.999 31.823 -0.016 0.000 0.993 250 V HN 0.759 nan 8.190 nan 0.000 0.475 251 V N 0.122 120.016 119.914 -0.033 0.000 3.562 251 V HA 0.489 4.625 4.120 0.027 0.000 0.270 251 V C 0.135 176.201 176.094 -0.046 0.000 1.418 251 V CA 0.485 62.765 62.300 -0.034 0.000 1.033 251 V CB 0.821 32.624 31.823 -0.033 0.000 0.820 251 V HN 0.800 nan 8.190 nan 0.000 0.441 252 D N 0.922 121.284 120.400 -0.064 0.000 2.300 252 D HA 0.206 4.863 4.640 0.027 0.000 0.218 252 D C 0.422 176.658 176.300 -0.105 0.000 1.326 252 D CA 0.706 54.655 54.000 -0.085 0.000 0.942 252 D CB 1.105 41.841 40.800 -0.107 0.000 1.495 252 D HN 0.283 nan 8.370 nan 0.000 0.545 253 T N 0.908 115.411 114.554 -0.085 0.000 3.122 253 T HA 0.175 4.541 4.350 0.027 0.000 0.250 253 T C 0.907 175.557 174.700 -0.083 0.000 1.067 253 T CA -0.404 61.647 62.100 -0.082 0.000 0.966 253 T CB -0.167 68.663 68.868 -0.063 0.000 1.002 253 T HN 0.228 nan 8.240 nan 0.000 0.542 254 L N 2.752 123.917 121.223 -0.096 0.000 2.597 254 L HA 0.504 4.861 4.340 0.027 0.000 0.271 254 L C 1.156 177.983 176.870 -0.071 0.000 1.157 254 L CA 1.304 56.100 54.840 -0.074 0.000 0.928 254 L CB -0.721 41.295 42.059 -0.071 0.000 1.216 254 L HN 0.560 nan 8.230 nan 0.000 0.481 255 G N 3.052 111.855 108.800 0.004 0.000 2.132 255 G HA2 -0.243 3.734 3.960 0.027 0.000 0.228 255 G HA3 -0.243 3.734 3.960 0.027 0.000 0.228 255 G C 0.854 175.802 174.900 0.081 0.000 1.000 255 G CA 0.373 45.532 45.100 0.098 0.000 0.693 255 G HN 1.216 nan 8.290 nan 0.000 0.515 256 A N 0.153 122.980 122.820 0.011 0.000 1.855 256 A HA 0.325 4.661 4.320 0.027 0.000 0.215 256 A C 2.841 180.454 177.584 0.049 0.000 1.191 256 A CA 2.351 54.395 52.037 0.011 0.000 0.613 256 A CB -1.066 17.920 19.000 -0.023 0.000 0.829 256 A HN 1.657 nan 8.150 nan 0.000 0.442 257 G N 0.024 108.842 108.800 0.030 0.000 2.476 257 G HA2 -0.298 3.678 3.960 0.027 0.000 0.218 257 G HA3 -0.298 3.678 3.960 0.027 0.000 0.218 257 G C 1.120 176.058 174.900 0.063 0.000 1.164 257 G CA 1.352 46.482 45.100 0.051 0.000 0.768 257 G HN 0.491 nan 8.290 nan 0.000 0.560 258 D N 0.163 120.582 120.400 0.032 0.000 2.144 258 D HA -0.060 4.596 4.640 0.027 0.000 0.200 258 D C 2.689 178.961 176.300 -0.047 0.000 0.978 258 D CA 1.405 55.392 54.000 -0.022 0.000 0.833 258 D CB -0.651 40.151 40.800 0.005 0.000 0.961 258 D HN 0.242 nan 8.370 nan 0.000 0.470 259 T N 0.723 115.301 114.554 0.040 0.000 2.788 259 T HA -0.136 4.230 4.350 0.027 0.000 0.268 259 T C 1.659 176.339 174.700 -0.032 0.000 1.044 259 T CA 0.566 62.678 62.100 0.020 0.000 1.139 259 T CB -0.350 68.574 68.868 0.094 0.000 0.867 259 T HN 0.132 nan 8.240 nan 0.000 0.454 260 F N 3.118 122.996 119.950 -0.119 0.000 2.084 260 F HA -0.104 4.428 4.527 0.008 0.000 0.296 260 F C 2.042 177.736 175.800 -0.178 0.000 1.111 260 F CA 1.138 59.069 58.000 -0.115 0.000 1.224 260 F CB -0.517 38.450 39.000 -0.054 0.000 0.991 260 F HN 0.007 nan 8.300 nan 0.000 0.471 261 N N 1.186 119.675 118.700 -0.351 0.000 2.061 261 N HA -0.233 4.523 4.740 0.027 0.000 0.193 261 N C 2.031 177.140 175.510 -0.668 0.000 1.030 261 N CA 1.853 54.389 53.050 -0.857 0.000 0.856 261 N CB -1.160 36.749 38.487 -0.964 0.000 1.023 261 N HN 0.460 nan 8.380 nan 0.000 0.424 262 A N 0.488 123.041 122.820 -0.445 0.000 1.933 262 A HA -0.086 4.251 4.320 0.027 0.000 0.218 262 A C 2.469 179.920 177.584 -0.222 0.000 1.175 262 A CA 1.846 53.683 52.037 -0.335 0.000 0.628 262 A CB -0.626 18.229 19.000 -0.242 0.000 0.814 262 A HN 0.308 nan 8.150 nan 0.000 0.444 263 S N -0.655 114.919 115.700 -0.211 0.000 2.406 263 S HA -0.053 4.433 4.470 0.027 0.000 0.228 263 S C 1.837 176.470 174.600 0.055 0.000 1.020 263 S CA 1.115 59.292 58.200 -0.037 0.000 0.965 263 S CB -0.251 62.802 63.200 -0.245 0.000 0.798 263 S HN 0.338 nan 8.310 nan 0.000 0.488 264 V N 2.285 122.076 119.914 -0.206 0.000 2.270 264 V HA -0.143 3.994 4.120 0.027 0.000 0.245 264 V C 2.086 178.107 176.094 -0.123 0.000 1.043 264 V CA 1.485 63.703 62.300 -0.137 0.000 1.014 264 V CB -0.629 31.098 31.823 -0.160 0.000 0.645 264 V HN 0.436 nan 8.190 nan 0.000 0.447 265 I N -0.611 119.810 120.570 -0.249 0.000 2.151 265 I HA -0.311 3.875 4.170 0.027 0.000 0.243 265 I C 2.348 178.131 176.117 -0.558 0.000 1.080 265 I CA 2.155 63.072 61.300 -0.638 0.000 1.339 265 I CB -0.446 37.098 38.000 -0.759 0.000 1.039 265 I HN 0.348 nan 8.210 nan 0.000 0.409 266 F N 0.901 120.626 119.950 -0.375 0.000 2.102 266 F HA -0.275 4.267 4.527 0.025 0.000 0.298 266 F C 2.796 178.466 175.800 -0.216 0.000 1.105 266 F CA 1.998 59.851 58.000 -0.244 0.000 1.239 266 F CB -0.398 38.541 39.000 -0.102 0.000 0.991 266 F HN -0.060 nan 8.300 nan 0.000 0.474 267 S N 0.408 116.052 115.700 -0.093 0.000 2.348 267 S HA -0.157 4.329 4.470 0.027 0.000 0.221 267 S C 2.161 176.622 174.600 -0.232 0.000 1.033 267 S CA 1.552 59.619 58.200 -0.223 0.000 1.010 267 S CB -0.608 62.554 63.200 -0.063 0.000 0.891 267 S HN 0.438 nan 8.310 nan 0.000 0.442 268 L N 1.602 122.728 121.223 -0.162 0.000 2.079 268 L HA -0.095 4.261 4.340 0.027 0.000 0.210 268 L C 2.615 179.493 176.870 0.014 0.000 1.081 268 L CA 1.558 56.375 54.840 -0.038 0.000 0.752 268 L CB -0.633 41.473 42.059 0.079 0.000 0.896 268 L HN 0.489 nan 8.230 nan 0.000 0.433 269 S N -1.483 114.131 115.700 -0.145 0.000 2.607 269 S HA -0.079 4.407 4.470 0.027 0.000 0.224 269 S C 1.489 176.003 174.600 -0.143 0.000 0.969 269 S CA 0.293 58.486 58.200 -0.011 0.000 0.927 269 S CB 0.003 63.150 63.200 -0.088 0.000 0.772 269 S HN 0.431 nan 8.310 nan 0.000 0.533 270 Q N 0.376 120.014 119.800 -0.270 0.000 2.198 270 Q HA 0.288 4.644 4.340 0.027 0.000 0.209 270 Q C 1.147 177.054 176.000 -0.155 0.000 0.848 270 Q CA 0.437 56.072 55.803 -0.280 0.000 0.974 270 Q CB 0.526 28.983 28.738 -0.469 0.000 1.115 270 Q HN 0.753 nan 8.270 nan 0.000 0.494 271 G N 1.878 110.628 108.800 -0.083 0.000 2.148 271 G HA2 -0.249 3.727 3.960 0.027 0.000 0.254 271 G HA3 -0.249 3.727 3.960 0.027 0.000 0.254 271 G C 0.238 175.112 174.900 -0.044 0.000 0.981 271 G CA -0.070 45.006 45.100 -0.040 0.000 0.670 271 G HN 0.118 nan 8.290 nan 0.000 0.528 272 R N 0.910 121.368 120.500 -0.071 0.000 2.679 272 R HA 0.454 4.810 4.340 0.027 0.000 0.269 272 R C 1.305 177.596 176.300 -0.015 0.000 1.076 272 R CA 0.425 56.491 56.100 -0.057 0.000 1.160 272 R CB 0.500 30.744 30.300 -0.094 0.000 1.054 272 R HN 0.726 nan 8.270 nan 0.000 0.507 273 S N -0.442 115.257 115.700 -0.002 0.000 2.584 273 S HA 0.023 4.509 4.470 0.027 0.000 0.270 273 S C 1.617 176.235 174.600 0.029 0.000 1.346 273 S CA -0.817 57.393 58.200 0.017 0.000 1.018 273 S CB 0.737 63.949 63.200 0.019 0.000 0.899 273 S HN 0.306 nan 8.310 nan 0.000 0.542 274 V N 1.509 121.446 119.914 0.039 0.000 2.332 274 V HA -0.209 3.927 4.120 0.027 0.000 0.248 274 V C 2.941 179.072 176.094 0.061 0.000 1.055 274 V CA 2.380 64.711 62.300 0.051 0.000 1.038 274 V CB -1.385 30.467 31.823 0.049 0.000 0.651 274 V HN 0.976 nan 8.190 nan 0.000 0.450 275 Q N 0.739 120.573 119.800 0.056 0.000 2.077 275 Q HA -0.262 4.095 4.340 0.027 0.000 0.206 275 Q C 2.090 178.139 176.000 0.081 0.000 0.989 275 Q CA 2.396 58.239 55.803 0.067 0.000 0.853 275 Q CB -0.394 28.377 28.738 0.055 0.000 0.907 275 Q HN 0.725 nan 8.270 nan 0.000 0.418 276 E N -0.668 119.571 120.200 0.066 0.000 2.110 276 E HA -0.155 4.211 4.350 0.027 0.000 0.193 276 E C 1.866 178.527 176.600 0.102 0.000 0.988 276 E CA 0.970 57.414 56.400 0.074 0.000 0.804 276 E CB -0.251 29.467 29.700 0.031 0.000 0.745 276 E HN 0.503 nan 8.360 nan 0.000 0.458 277 A N 1.067 123.934 122.820 0.078 0.000 1.898 277 A HA -0.145 4.192 4.320 0.027 0.000 0.216 277 A C 2.164 179.815 177.584 0.111 0.000 1.181 277 A CA 0.857 52.948 52.037 0.091 0.000 0.620 277 A CB -0.592 18.433 19.000 0.041 0.000 0.819 277 A HN 0.174 nan 8.150 nan 0.000 0.442 278 L N -1.354 119.944 121.223 0.126 0.000 2.042 278 L HA -0.225 4.132 4.340 0.027 0.000 0.210 278 L C 2.866 179.876 176.870 0.233 0.000 1.076 278 L CA 1.929 56.889 54.840 0.199 0.000 0.749 278 L CB -0.301 41.872 42.059 0.190 0.000 0.893 278 L HN 0.364 nan 8.230 nan 0.000 0.432 279 R N -0.752 119.867 120.500 0.198 0.000 2.075 279 R HA -0.189 4.168 4.340 0.027 0.000 0.232 279 R C 2.073 178.451 176.300 0.130 0.000 1.126 279 R CA 1.462 57.702 56.100 0.233 0.000 0.963 279 R CB -0.540 29.897 30.300 0.228 0.000 0.858 279 R HN 0.232 nan 8.270 nan 0.000 0.435 280 F N 0.110 120.044 119.950 -0.026 0.000 2.146 280 F HA 0.088 4.626 4.527 0.018 0.000 0.298 280 F C 1.991 177.708 175.800 -0.139 0.000 1.096 280 F CA 1.649 59.584 58.000 -0.108 0.000 1.275 280 F CB -0.866 38.106 39.000 -0.046 0.000 1.008 280 F HN 0.106 nan 8.300 nan 0.000 0.480 281 G N -0.104 108.647 108.800 -0.081 0.000 2.529 281 G HA2 -0.351 3.626 3.960 0.027 0.000 0.219 281 G HA3 -0.351 3.626 3.960 0.027 0.000 0.219 281 G C 1.733 176.687 174.900 0.089 0.000 1.177 281 G CA 1.397 46.390 45.100 -0.178 0.000 0.773 281 G HN 0.514 nan 8.290 nan 0.000 0.573 282 C N 0.030 119.446 119.300 0.194 0.000 2.435 282 C HA 0.033 4.509 4.460 0.027 0.000 0.279 282 C C 2.734 177.574 174.990 -0.250 0.000 1.321 282 C CA 0.909 60.018 59.018 0.151 0.000 1.752 282 C CB -0.880 27.052 27.740 0.321 0.000 1.959 282 C HN 0.671 nan 8.230 nan 0.000 0.500 283 Q N 0.904 120.207 119.800 -0.828 0.000 2.084 283 Q HA -0.165 4.191 4.340 0.027 0.000 0.202 283 Q C 2.103 177.715 176.000 -0.646 0.000 0.978 283 Q CA 1.982 56.971 55.803 -1.357 0.000 0.844 283 Q CB 0.015 27.960 28.738 -1.322 0.000 0.898 283 Q HN 0.527 nan 8.270 nan 0.000 0.426 284 V N 0.854 120.415 119.914 -0.587 0.000 2.346 284 V HA -0.144 3.993 4.120 0.027 0.000 0.244 284 V C 2.421 178.383 176.094 -0.221 0.000 1.037 284 V CA 1.472 63.509 62.300 -0.438 0.000 1.029 284 V CB -0.953 30.521 31.823 -0.581 0.000 0.663 284 V HN 0.507 nan 8.190 nan 0.000 0.454 285 A N 0.832 123.569 122.820 -0.139 0.000 1.883 285 A HA -0.148 4.189 4.320 0.027 0.000 0.217 285 A C 2.411 179.971 177.584 -0.040 0.000 1.186 285 A CA 2.188 54.205 52.037 -0.033 0.000 0.624 285 A CB -1.339 17.703 19.000 0.070 0.000 0.822 285 A HN 0.524 nan 8.150 nan 0.000 0.444 286 G N -0.078 108.702 108.800 -0.034 0.000 2.459 286 G HA2 -0.319 3.658 3.960 0.027 0.000 0.217 286 G HA3 -0.319 3.658 3.960 0.027 0.000 0.217 286 G C 1.628 176.517 174.900 -0.019 0.000 1.183 286 G CA 1.606 46.714 45.100 0.014 0.000 0.776 286 G HN 0.603 nan 8.290 nan 0.000 0.552 287 K N 0.923 121.284 120.400 -0.065 0.000 2.063 287 K HA -0.102 4.235 4.320 0.027 0.000 0.208 287 K C 2.301 178.860 176.600 -0.068 0.000 1.048 287 K CA 1.698 57.947 56.287 -0.064 0.000 0.928 287 K CB -0.242 32.197 32.500 -0.103 0.000 0.713 287 K HN 0.201 nan 8.250 nan 0.000 0.442 288 K N 0.368 120.717 120.400 -0.085 0.000 2.147 288 K HA -0.087 4.249 4.320 0.027 0.000 0.205 288 K C 1.446 177.973 176.600 -0.121 0.000 1.049 288 K CA 1.497 57.719 56.287 -0.109 0.000 0.936 288 K CB -0.549 31.887 32.500 -0.106 0.000 0.722 288 K HN 0.331 nan 8.250 nan 0.000 0.446 289 C N 0.284 119.533 119.300 -0.084 0.000 2.491 289 C HA 0.092 4.568 4.460 0.027 0.000 0.277 289 C C 2.118 177.071 174.990 -0.061 0.000 1.455 289 C CA 0.561 59.534 59.018 -0.075 0.000 1.758 289 C CB -1.129 26.584 27.740 -0.047 0.000 1.745 289 C HN 0.575 nan 8.230 nan 0.000 0.558 290 G N -0.394 108.373 108.800 -0.055 0.000 3.189 290 G HA2 0.420 4.396 3.960 0.027 0.000 0.225 290 G HA3 0.420 4.396 3.960 0.027 0.000 0.225 290 G C 0.207 175.076 174.900 -0.051 0.000 1.159 290 G CA 0.189 45.265 45.100 -0.040 0.000 0.763 290 G HN 0.472 nan 8.290 nan 0.000 0.549 291 L N -0.654 120.522 121.223 -0.078 0.000 2.393 291 L HA 0.442 4.798 4.340 0.027 0.000 0.260 291 L C -0.903 175.898 176.870 -0.115 0.000 1.002 291 L CA -1.275 53.515 54.840 -0.083 0.000 0.818 291 L CB 1.986 43.995 42.059 -0.083 0.000 1.369 291 L HN -0.216 nan 8.230 nan 0.000 0.412 292 Q N 1.837 121.582 119.800 -0.093 0.000 2.295 292 Q HA 0.493 4.849 4.340 0.027 0.000 0.259 292 Q C 0.581 176.501 176.000 -0.134 0.000 0.976 292 Q CA 0.670 56.411 55.803 -0.103 0.000 0.923 292 Q CB 1.365 30.069 28.738 -0.056 0.000 1.185 292 Q HN 0.864 nan 8.270 nan 0.000 0.410 293 G N 1.877 110.536 108.800 -0.235 0.000 2.542 293 G HA2 -0.295 3.681 3.960 0.027 0.000 0.235 293 G HA3 -0.295 3.681 3.960 0.027 0.000 0.235 293 G C -0.200 174.403 174.900 -0.494 0.000 1.286 293 G CA -0.084 44.839 45.100 -0.295 0.000 0.904 293 G HN 0.503 nan 8.290 nan 0.000 0.577 294 F N 0.691 120.617 119.950 -0.039 0.000 2.667 294 F HA 0.283 4.825 4.527 0.025 0.000 0.288 294 F C 1.326 177.094 175.800 -0.053 0.000 1.086 294 F CA 0.231 58.199 58.000 -0.055 0.000 1.297 294 F CB 0.326 39.286 39.000 -0.067 0.000 1.059 294 F HN 0.256 nan 8.300 nan 0.000 0.624 295 D N 1.250 121.724 120.400 0.123 0.000 2.502 295 D HA 0.265 4.921 4.640 0.027 0.000 0.249 295 D C 1.214 177.526 176.300 0.020 0.000 1.188 295 D CA 1.695 55.729 54.000 0.056 0.000 0.890 295 D CB 0.712 41.535 40.800 0.039 0.000 1.140 295 D HN 0.584 nan 8.370 nan 0.000 0.505 296 G N 2.255 111.062 108.800 0.011 0.000 2.260 296 G HA2 -0.264 3.712 3.960 0.027 0.000 0.179 296 G HA3 -0.264 3.712 3.960 0.027 0.000 0.179 296 G C 1.125 176.014 174.900 -0.017 0.000 1.002 296 G CA 0.167 45.263 45.100 -0.006 0.000 0.677 296 G HN 0.589 nan 8.290 nan 0.000 0.486 297 I N -0.243 120.317 120.570 -0.016 0.000 2.315 297 I HA 0.278 4.464 4.170 0.027 0.000 0.248 297 I C 1.369 177.453 176.117 -0.055 0.000 1.117 297 I CA 1.295 62.569 61.300 -0.043 0.000 1.404 297 I CB -0.617 37.359 38.000 -0.040 0.000 1.071 297 I HN 0.448 nan 8.210 nan 0.000 0.419 298 V N 0.000 119.890 119.914 -0.041 0.000 2.409 298 V HA 0.000 4.136 4.120 0.027 0.000 0.244 298 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 298 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556