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 2qc2_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVIAGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.650 174.600 0.083 0.000 1.055 1 S CA 0.000 58.237 58.200 0.062 0.000 1.107 1 S CB 0.000 63.236 63.200 0.061 0.000 0.593 2 G N 1.402 110.260 108.800 0.097 0.000 2.801 2 G HA2 -0.065 3.900 3.960 0.008 0.000 0.686 2 G HA3 -0.065 3.900 3.960 0.008 0.000 0.686 2 G C -0.880 174.153 174.900 0.223 0.000 1.507 2 G CA -0.546 44.630 45.100 0.127 0.000 0.980 2 G HN 0.364 nan 8.290 nan 0.000 0.589 3 F N 1.059 121.012 119.950 0.005 0.000 2.639 3 F HA 0.973 5.502 4.527 0.004 0.000 0.339 3 F C 0.453 176.287 175.800 0.058 0.000 1.071 3 F CA -1.035 56.968 58.000 0.006 0.000 0.994 3 F CB 2.477 41.445 39.000 -0.054 0.000 1.341 3 F HN 0.883 nan 8.300 nan 0.000 0.498 4 R N 1.250 121.639 120.500 -0.185 0.000 2.824 4 R HA 0.200 4.545 4.340 0.008 0.000 0.267 4 R C -1.847 174.478 176.300 0.043 0.000 1.035 4 R CA -0.845 55.256 56.100 0.002 0.000 0.887 4 R CB 1.173 31.455 30.300 -0.030 0.000 1.262 4 R HN 0.560 nan 8.270 nan 0.000 0.487 5 K N 3.740 124.246 120.400 0.177 0.000 2.150 5 K HA 0.292 4.617 4.320 0.008 0.000 0.261 5 K C -0.228 176.302 176.600 -0.118 0.000 1.127 5 K CA 0.040 56.362 56.287 0.059 0.000 0.989 5 K CB 0.297 32.764 32.500 -0.055 0.000 1.475 5 K HN 0.436 nan 8.250 nan 0.000 0.391 6 M N 1.963 121.468 119.600 -0.159 0.000 2.247 6 M HA 0.316 4.801 4.480 0.008 0.000 0.326 6 M C 0.043 176.146 176.300 -0.328 0.000 1.134 6 M CA -0.277 54.896 55.300 -0.211 0.000 1.136 6 M CB 1.516 33.992 32.600 -0.208 0.000 1.454 6 M HN 0.529 nan 8.290 nan 0.000 0.467 7 A N 1.503 124.144 122.820 -0.298 0.000 2.454 7 A HA 0.802 5.127 4.320 0.008 0.000 0.302 7 A C -1.130 176.274 177.584 -0.300 0.000 1.079 7 A CA -0.725 51.090 52.037 -0.370 0.000 0.731 7 A CB 0.839 19.707 19.000 -0.220 0.000 1.299 7 A HN 0.622 nan 8.150 nan 0.000 0.413 8 F N 0.687 120.562 119.950 -0.125 0.000 2.496 8 F HA 0.374 4.906 4.527 0.009 0.000 0.344 8 F C -1.826 174.047 175.800 0.121 0.000 1.155 8 F CA -1.223 56.777 58.000 -0.000 0.000 1.302 8 F CB 0.001 39.017 39.000 0.027 0.000 1.159 8 F HN 0.244 nan 8.300 nan 0.000 0.595 9 P HA 0.044 nan 4.420 nan 0.000 0.270 9 P C 0.295 177.755 177.300 0.267 0.000 1.242 9 P CA 0.191 63.426 63.100 0.225 0.000 0.768 9 P CB 0.636 32.430 31.700 0.157 0.000 0.820 10 S N 1.955 117.802 115.700 0.245 0.000 2.555 10 S HA -0.053 4.422 4.470 0.008 0.000 0.230 10 S C 2.137 176.746 174.600 0.016 0.000 0.978 10 S CA 0.644 58.956 58.200 0.185 0.000 0.934 10 S CB -1.037 62.292 63.200 0.214 0.000 0.766 10 S HN 0.469 nan 8.310 nan 0.000 0.533 11 G N 2.762 111.582 108.800 0.033 0.000 2.599 11 G HA2 -0.308 3.657 3.960 0.008 0.000 0.219 11 G HA3 -0.308 3.657 3.960 0.008 0.000 0.219 11 G C 1.467 176.341 174.900 -0.043 0.000 1.193 11 G CA 1.154 46.256 45.100 0.003 0.000 0.778 11 G HN 0.597 nan 8.290 nan 0.000 0.589 12 K N -0.195 120.156 120.400 -0.081 0.000 2.211 12 K HA -0.011 4.314 4.320 0.008 0.000 0.204 12 K C 2.528 179.045 176.600 -0.139 0.000 1.047 12 K CA 1.055 57.277 56.287 -0.110 0.000 0.935 12 K CB -0.131 32.289 32.500 -0.132 0.000 0.728 12 K HN 0.309 nan 8.250 nan 0.000 0.452 13 V N 1.439 121.215 119.914 -0.230 0.000 2.535 13 V HA -0.156 3.969 4.120 0.008 0.000 0.246 13 V C 1.845 177.899 176.094 -0.066 0.000 1.045 13 V CA 1.417 63.603 62.300 -0.190 0.000 1.058 13 V CB -0.380 31.182 31.823 -0.434 0.000 0.689 13 V HN 0.292 nan 8.190 nan 0.000 0.461 14 E N 1.135 121.306 120.200 -0.048 0.000 2.114 14 E HA -0.225 4.130 4.350 0.008 0.000 0.199 14 E C 2.195 178.805 176.600 0.016 0.000 1.008 14 E CA 1.454 57.857 56.400 0.005 0.000 0.810 14 E CB -0.525 29.186 29.700 0.019 0.000 0.739 14 E HN 0.635 nan 8.360 nan 0.000 0.456 15 G N 0.009 108.806 108.800 -0.004 0.000 2.653 15 G HA2 -0.202 3.762 3.960 0.008 0.000 0.212 15 G HA3 -0.202 3.762 3.960 0.008 0.000 0.212 15 G C 1.165 176.067 174.900 0.003 0.000 1.138 15 G CA 0.698 45.796 45.100 -0.002 0.000 0.782 15 G HN 0.295 nan 8.290 nan 0.000 0.535 16 C N -0.226 119.085 119.300 0.017 0.000 3.403 16 C HA 0.413 4.878 4.460 0.008 0.000 0.317 16 C C 0.700 175.758 174.990 0.112 0.000 1.346 16 C CA -0.917 58.129 59.018 0.047 0.000 1.743 16 C CB -0.377 27.351 27.740 -0.021 0.000 2.308 16 C HN 0.246 nan 8.230 nan 0.000 0.675 17 M N 2.976 122.618 119.600 0.070 0.000 2.268 17 M HA 0.309 4.793 4.480 0.008 0.000 0.349 17 M C -0.006 176.337 176.300 0.071 0.000 1.485 17 M CA 0.652 55.982 55.300 0.051 0.000 1.094 17 M CB -0.369 32.250 32.600 0.033 0.000 1.843 17 M HN 0.324 nan 8.290 nan 0.000 0.460 18 V N 1.804 121.738 119.914 0.034 0.000 3.158 18 V HA 0.691 4.815 4.120 0.008 0.000 0.311 18 V C -0.861 175.202 176.094 -0.050 0.000 1.181 18 V CA -1.070 61.223 62.300 -0.012 0.000 1.054 18 V CB 2.166 33.944 31.823 -0.076 0.000 1.085 18 V HN 0.824 nan 8.190 nan 0.000 0.446 19 Q N 0.388 120.146 119.800 -0.069 0.000 2.274 19 Q HA 0.778 5.122 4.340 0.008 0.000 0.260 19 Q C -1.873 174.076 176.000 -0.085 0.000 0.974 19 Q CA -0.694 55.071 55.803 -0.062 0.000 0.876 19 Q CB 2.226 30.942 28.738 -0.037 0.000 1.297 19 Q HN 0.790 nan 8.270 nan 0.000 0.446 20 V N 2.932 122.801 119.914 -0.075 0.000 2.525 20 V HA 0.465 4.590 4.120 0.008 0.000 0.299 20 V C -0.826 175.260 176.094 -0.013 0.000 1.034 20 V CA -0.468 61.794 62.300 -0.063 0.000 0.863 20 V CB 2.189 33.944 31.823 -0.113 0.000 0.999 20 V HN 0.895 nan 8.190 nan 0.000 0.423 21 T N 3.265 117.836 114.554 0.028 0.000 2.863 21 T HA 0.535 4.889 4.350 0.008 0.000 0.285 21 T C -1.058 173.679 174.700 0.061 0.000 1.009 21 T CA -0.402 61.717 62.100 0.032 0.000 0.989 21 T CB 1.615 70.484 68.868 0.002 0.000 1.004 21 T HN 0.668 nan 8.240 nan 0.000 0.455 22 C N 2.866 122.183 119.300 0.029 0.000 2.620 22 C HA 0.718 5.183 4.460 0.008 0.000 0.356 22 C C 1.114 176.082 174.990 -0.037 0.000 1.082 22 C CA 0.645 59.643 59.018 -0.034 0.000 1.293 22 C CB -0.408 27.336 27.740 0.007 0.000 1.836 22 C HN 1.321 nan 8.230 nan 0.000 0.453 23 G N 3.987 112.750 108.800 -0.061 0.000 2.574 23 G HA2 -0.313 3.652 3.960 0.008 0.000 0.286 23 G HA3 -0.313 3.652 3.960 0.008 0.000 0.286 23 G C 1.107 175.995 174.900 -0.021 0.000 1.212 23 G CA 0.918 45.992 45.100 -0.043 0.000 0.979 23 G HN 1.236 nan 8.290 nan 0.000 0.557 24 T N 0.583 115.131 114.554 -0.009 0.000 3.113 24 T HA 0.313 4.668 4.350 0.008 0.000 0.256 24 T C 1.121 175.829 174.700 0.014 0.000 1.131 24 T CA 1.925 64.025 62.100 0.001 0.000 1.074 24 T CB -0.539 68.331 68.868 0.004 0.000 0.944 24 T HN 0.757 nan 8.240 nan 0.000 0.516 25 T N 2.213 116.779 114.554 0.019 0.000 2.817 25 T HA 0.498 4.852 4.350 0.008 0.000 0.293 25 T C -0.507 174.209 174.700 0.026 0.000 0.964 25 T CA -0.230 61.891 62.100 0.035 0.000 1.085 25 T CB 1.402 70.302 68.868 0.055 0.000 0.921 25 T HN 0.073 nan 8.240 nan 0.000 0.502 26 T N 4.306 118.877 114.554 0.028 0.000 2.991 26 T HA 0.616 4.971 4.350 0.008 0.000 0.303 26 T C -1.040 173.663 174.700 0.005 0.000 1.015 26 T CA -0.711 61.397 62.100 0.013 0.000 1.007 26 T CB 0.783 69.662 68.868 0.018 0.000 1.034 26 T HN 0.489 nan 8.240 nan 0.000 0.446 27 L N 1.137 122.337 121.223 -0.037 0.000 2.389 27 L HA 0.752 5.097 4.340 0.008 0.000 0.249 27 L C -0.383 176.430 176.870 -0.095 0.000 1.083 27 L CA -1.185 53.612 54.840 -0.071 0.000 0.876 27 L CB 0.495 42.472 42.059 -0.138 0.000 1.489 27 L HN 0.298 nan 8.230 nan 0.000 0.412 28 N N -0.332 118.295 118.700 -0.122 0.000 2.467 28 N HA 0.618 5.363 4.740 0.008 0.000 0.262 28 N C -0.339 175.087 175.510 -0.140 0.000 1.234 28 N CA 0.341 53.322 53.050 -0.116 0.000 0.952 28 N CB 1.364 39.779 38.487 -0.121 0.000 1.158 28 N HN 0.990 nan 8.380 nan 0.000 0.463 29 G N -0.198 108.537 108.800 -0.109 0.000 2.619 29 G HA2 0.547 4.512 3.960 0.008 0.000 0.296 29 G HA3 0.547 4.512 3.960 0.008 0.000 0.296 29 G C -1.411 173.454 174.900 -0.059 0.000 1.334 29 G CA -0.549 44.486 45.100 -0.108 0.000 0.934 29 G HN 0.401 nan 8.290 nan 0.000 0.476 30 L N 1.292 122.498 121.223 -0.029 0.000 2.294 30 L HA 0.467 4.812 4.340 0.008 0.000 0.283 30 L C -1.208 175.752 176.870 0.150 0.000 1.015 30 L CA -0.990 53.845 54.840 -0.008 0.000 0.831 30 L CB 1.130 43.087 42.059 -0.170 0.000 1.217 30 L HN 0.624 nan 8.230 nan 0.000 0.420 31 W N 7.855 129.104 121.300 -0.084 0.000 2.288 31 W HA 0.494 5.158 4.660 0.008 0.000 0.325 31 W C -1.647 174.831 176.519 -0.069 0.000 1.019 31 W CA -1.080 56.221 57.345 -0.074 0.000 1.403 31 W CB 0.617 30.035 29.460 -0.071 0.000 1.226 31 W HN 0.233 nan 8.180 nan 0.000 0.391 32 L N 8.409 129.630 121.223 -0.002 0.000 2.345 32 L HA 0.259 4.603 4.340 0.008 0.000 0.274 32 L C 0.312 177.106 176.870 -0.128 0.000 0.999 32 L CA -0.638 54.090 54.840 -0.187 0.000 0.849 32 L CB 1.196 43.101 42.059 -0.257 0.000 1.220 32 L HN 0.437 nan 8.230 nan 0.000 0.422 33 D N 1.589 121.827 120.400 -0.270 0.000 3.624 33 D HA -0.260 4.385 4.640 0.008 0.000 0.176 33 D C 0.537 176.824 176.300 -0.021 0.000 1.162 33 D CA 1.800 55.716 54.000 -0.140 0.000 1.089 33 D CB -0.132 40.668 40.800 0.001 0.000 0.579 33 D HN 0.880 nan 8.370 nan 0.000 0.658 34 D N 0.315 120.767 120.400 0.087 0.000 2.349 34 D HA 0.020 4.665 4.640 0.008 0.000 0.224 34 D C 0.295 176.685 176.300 0.150 0.000 1.029 34 D CA 0.695 54.800 54.000 0.174 0.000 0.879 34 D CB -0.155 40.703 40.800 0.098 0.000 0.906 34 D HN 0.141 nan 8.370 nan 0.000 0.528 35 T N 0.090 114.704 114.554 0.100 0.000 2.895 35 T HA 0.504 4.859 4.350 0.008 0.000 0.283 35 T C -0.571 174.080 174.700 -0.081 0.000 1.014 35 T CA -0.596 61.467 62.100 -0.063 0.000 1.037 35 T CB 2.528 71.281 68.868 -0.193 0.000 1.006 35 T HN -0.190 nan 8.240 nan 0.000 0.468 36 V N 3.400 123.152 119.914 -0.270 0.000 2.487 36 V HA 0.458 4.583 4.120 0.008 0.000 0.298 36 V C -1.366 174.460 176.094 -0.446 0.000 1.028 36 V CA -0.833 61.324 62.300 -0.238 0.000 0.860 36 V CB 1.225 32.919 31.823 -0.215 0.000 0.991 36 V HN 0.809 nan 8.190 nan 0.000 0.427 37 Y N 3.941 124.172 120.300 -0.115 0.000 2.360 37 Y HA 0.713 5.268 4.550 0.008 0.000 0.337 37 Y C 0.377 176.141 175.900 -0.227 0.000 1.039 37 Y CA -0.554 57.441 58.100 -0.175 0.000 1.109 37 Y CB 1.776 40.112 38.460 -0.207 0.000 1.201 37 Y HN 0.857 nan 8.280 nan 0.000 0.458 38 C N 1.631 120.861 119.300 -0.116 0.000 3.307 38 C HA 0.593 5.058 4.460 0.008 0.000 0.333 38 C C -3.171 171.642 174.990 -0.296 0.000 1.291 38 C CA -2.578 56.302 59.018 -0.231 0.000 1.273 38 C CB 1.638 29.230 27.740 -0.246 0.000 1.580 38 C HN 0.533 nan 8.230 nan 0.000 0.481 39 P HA 0.208 nan 4.420 nan 0.000 0.264 39 P C 0.842 177.935 177.300 -0.346 0.000 1.193 39 P CA 0.174 62.901 63.100 -0.622 0.000 0.763 39 P CB 0.461 31.548 31.700 -1.023 0.000 0.810 40 R N 4.380 124.797 120.500 -0.137 0.000 2.241 40 R HA -0.184 4.160 4.340 0.008 0.000 0.224 40 R C 1.554 177.956 176.300 0.170 0.000 1.101 40 R CA 1.349 57.442 56.100 -0.012 0.000 0.995 40 R CB -0.929 29.344 30.300 -0.045 0.000 0.870 40 R HN 0.629 nan 8.270 nan 0.000 0.463 41 H N 0.129 119.288 119.070 0.147 0.000 2.563 41 H HA 0.050 4.611 4.556 0.008 0.000 0.272 41 H C 1.466 176.878 175.328 0.140 0.000 1.005 41 H CA 0.602 56.811 56.048 0.269 0.000 1.171 41 H CB 0.221 30.113 29.762 0.216 0.000 1.351 41 H HN 0.166 nan 8.280 nan 0.000 0.602 42 V N 2.345 122.201 119.914 -0.095 0.000 2.759 42 V HA -0.130 3.994 4.120 0.008 0.000 0.256 42 V C 1.846 178.007 176.094 0.112 0.000 1.080 42 V CA 1.178 63.454 62.300 -0.040 0.000 1.101 42 V CB -0.591 31.187 31.823 -0.074 0.000 0.698 42 V HN 0.597 nan 8.190 nan 0.000 0.477 43 I N -1.543 119.130 120.570 0.172 0.000 3.771 43 I HA 0.366 4.540 4.170 0.008 0.000 0.327 43 I C -0.309 175.857 176.117 0.081 0.000 1.435 43 I CA -0.438 60.947 61.300 0.142 0.000 1.259 43 I CB -0.844 37.274 38.000 0.196 0.000 1.292 43 I HN 0.113 nan 8.210 nan 0.000 0.429 44 C N 0.020 119.374 119.300 0.090 0.000 2.888 44 C HA 0.678 5.142 4.460 0.008 0.000 0.308 44 C C 0.609 175.625 174.990 0.044 0.000 1.213 44 C CA -0.385 58.659 59.018 0.043 0.000 1.461 44 C CB 1.879 29.652 27.740 0.055 0.000 1.934 44 C HN 0.628 nan 8.230 nan 0.000 0.474 45 T N 0.088 114.648 114.554 0.011 0.000 2.864 45 T HA 0.576 4.931 4.350 0.008 0.000 0.276 45 T C 1.293 175.997 174.700 0.008 0.000 1.006 45 T CA 0.515 62.621 62.100 0.011 0.000 0.970 45 T CB 0.941 69.806 68.868 -0.004 0.000 1.420 45 T HN 0.902 nan 8.240 nan 0.000 0.601 46 A N 0.114 122.938 122.820 0.006 0.000 2.070 46 A HA 0.005 4.329 4.320 0.008 0.000 0.220 46 A C 2.180 179.762 177.584 -0.005 0.000 1.159 46 A CA 1.367 53.406 52.037 0.003 0.000 0.656 46 A CB -0.725 18.277 19.000 0.004 0.000 0.800 46 A HN 0.808 nan 8.150 nan 0.000 0.453 47 E N 0.796 120.990 120.200 -0.010 0.000 2.011 47 E HA -0.104 4.250 4.350 0.008 0.000 0.191 47 E C 0.464 177.045 176.600 -0.030 0.000 0.980 47 E CA 1.043 57.432 56.400 -0.019 0.000 0.814 47 E CB -0.517 29.170 29.700 -0.022 0.000 0.775 47 E HN 0.597 nan 8.360 nan 0.000 0.454 48 D N 0.503 120.878 120.400 -0.042 0.000 2.413 48 D HA -0.097 4.548 4.640 0.008 0.000 0.262 48 D C 1.089 177.344 176.300 -0.074 0.000 1.254 48 D CA 0.403 54.356 54.000 -0.077 0.000 0.942 48 D CB 0.042 40.784 40.800 -0.098 0.000 0.937 48 D HN 0.113 nan 8.370 nan 0.000 0.508 49 M N -0.510 119.069 119.600 -0.035 0.000 2.304 49 M HA 0.064 4.549 4.480 0.008 0.000 0.281 49 M C 1.562 177.858 176.300 -0.007 0.000 1.014 49 M CA -0.074 55.217 55.300 -0.014 0.000 1.054 49 M CB 0.575 33.170 32.600 -0.008 0.000 1.551 49 M HN 0.026 nan 8.290 nan 0.000 0.548 50 L N -0.002 121.213 121.223 -0.014 0.000 2.095 50 L HA 0.026 4.371 4.340 0.008 0.000 0.204 50 L C 0.906 177.775 176.870 -0.003 0.000 1.080 50 L CA 1.436 56.273 54.840 -0.006 0.000 0.759 50 L CB -0.570 41.484 42.059 -0.009 0.000 0.914 50 L HN 0.464 nan 8.230 nan 0.000 0.439 51 N N -0.118 118.573 118.700 -0.016 0.000 2.725 51 N HA 0.112 4.857 4.740 0.008 0.000 0.225 51 N C -2.580 172.904 175.510 -0.043 0.000 1.465 51 N CA -0.582 52.461 53.050 -0.011 0.000 0.830 51 N CB 1.122 39.606 38.487 -0.005 0.000 1.460 51 N HN -0.027 nan 8.380 nan 0.000 0.538 52 P HA 0.171 nan 4.420 nan 0.000 0.274 52 P C -0.882 176.311 177.300 -0.178 0.000 1.231 52 P CA -0.151 62.809 63.100 -0.234 0.000 0.790 52 P CB 1.125 32.512 31.700 -0.521 0.000 0.951 53 N N 0.684 119.290 118.700 -0.155 0.000 2.914 53 N HA 0.103 4.847 4.740 0.008 0.000 0.304 53 N C 0.769 176.282 175.510 0.005 0.000 1.727 53 N CA -0.539 52.501 53.050 -0.018 0.000 0.986 53 N CB -0.561 37.926 38.487 0.000 0.000 1.297 53 N HN 0.213 nan 8.380 nan 0.000 0.490 54 Y N 0.209 120.539 120.300 0.049 0.000 2.261 54 Y HA -0.418 4.137 4.550 0.008 0.000 0.264 54 Y C 1.872 177.805 175.900 0.055 0.000 1.313 54 Y CA 2.079 60.215 58.100 0.060 0.000 1.079 54 Y CB -0.377 38.126 38.460 0.072 0.000 0.888 54 Y HN 0.452 nan 8.280 nan 0.000 0.523 55 E N -0.530 119.783 120.200 0.188 0.000 2.118 55 E HA -0.196 4.158 4.350 0.008 0.000 0.195 55 E C 1.821 178.467 176.600 0.076 0.000 0.992 55 E CA 1.556 58.026 56.400 0.117 0.000 0.804 55 E CB -0.327 29.425 29.700 0.087 0.000 0.741 55 E HN 0.518 nan 8.360 nan 0.000 0.458 56 D N -0.582 119.849 120.400 0.050 0.000 2.149 56 D HA -0.049 4.596 4.640 0.008 0.000 0.201 56 D C 1.583 177.893 176.300 0.016 0.000 0.972 56 D CA 0.683 54.697 54.000 0.023 0.000 0.835 56 D CB 0.101 40.903 40.800 0.003 0.000 0.966 56 D HN 0.098 nan 8.370 nan 0.000 0.476 57 L N -0.160 121.066 121.223 0.006 0.000 2.217 57 L HA -0.049 4.295 4.340 0.008 0.000 0.211 57 L C 2.055 178.958 176.870 0.054 0.000 1.107 57 L CA 0.176 55.016 54.840 -0.001 0.000 0.783 57 L CB -0.131 41.891 42.059 -0.062 0.000 0.919 57 L HN 0.174 nan 8.230 nan 0.000 0.442 58 L N -0.442 120.842 121.223 0.103 0.000 2.131 58 L HA -0.086 4.259 4.340 0.008 0.000 0.206 58 L C 2.262 179.208 176.870 0.127 0.000 1.087 58 L CA 1.431 56.362 54.840 0.152 0.000 0.767 58 L CB -0.278 41.892 42.059 0.185 0.000 0.917 58 L HN 0.064 nan 8.230 nan 0.000 0.441 59 I N -0.195 120.425 120.570 0.083 0.000 2.361 59 I HA -0.244 3.931 4.170 0.008 0.000 0.251 59 I C 2.115 178.260 176.117 0.047 0.000 1.133 59 I CA 1.128 62.465 61.300 0.062 0.000 1.413 59 I CB -0.753 37.270 38.000 0.037 0.000 1.073 59 I HN 0.313 nan 8.210 nan 0.000 0.424 60 R N 0.378 120.896 120.500 0.030 0.000 2.346 60 R HA 0.016 4.361 4.340 0.008 0.000 0.199 60 R C 0.327 176.617 176.300 -0.017 0.000 1.015 60 R CA 0.387 56.489 56.100 0.003 0.000 1.058 60 R CB 0.066 30.360 30.300 -0.009 0.000 0.921 60 R HN 0.301 nan 8.270 nan 0.000 0.475 61 K N -0.230 120.171 120.400 0.002 0.000 2.400 61 K HA 0.362 4.687 4.320 0.008 0.000 0.246 61 K C -0.555 176.027 176.600 -0.029 0.000 0.995 61 K CA -0.634 55.609 56.287 -0.072 0.000 0.840 61 K CB 2.232 34.649 32.500 -0.139 0.000 1.293 61 K HN -0.050 nan 8.250 nan 0.000 0.445 62 S N -0.279 115.333 115.700 -0.147 0.000 2.671 62 S HA 0.270 4.745 4.470 0.008 0.000 0.299 62 S C 0.381 174.829 174.600 -0.253 0.000 1.116 62 S CA -0.865 57.267 58.200 -0.113 0.000 0.912 62 S CB 1.209 64.350 63.200 -0.099 0.000 1.130 62 S HN 0.590 nan 8.310 nan 0.000 0.501 63 N N 0.824 119.392 118.700 -0.219 0.000 2.104 63 N HA -0.118 4.627 4.740 0.008 0.000 0.190 63 N C 1.328 176.846 175.510 0.013 0.000 1.024 63 N CA 1.888 54.853 53.050 -0.141 0.000 0.853 63 N CB -0.805 37.661 38.487 -0.035 0.000 1.008 63 N HN 0.744 nan 8.380 nan 0.000 0.424 64 H N -0.473 118.541 119.070 -0.093 0.000 2.457 64 H HA 0.018 4.579 4.556 0.008 0.000 0.297 64 H C 1.310 176.540 175.328 -0.164 0.000 1.092 64 H CA 0.828 56.819 56.048 -0.095 0.000 1.309 64 H CB 0.137 29.853 29.762 -0.076 0.000 1.382 64 H HN 0.199 nan 8.280 nan 0.000 0.535 65 S N 0.216 115.810 115.700 -0.177 0.000 2.507 65 S HA -0.050 4.425 4.470 0.008 0.000 0.235 65 S C -0.024 174.251 174.600 -0.540 0.000 0.988 65 S CA 0.504 58.462 58.200 -0.403 0.000 0.944 65 S CB -0.017 62.829 63.200 -0.590 0.000 0.762 65 S HN 0.128 nan 8.310 nan 0.000 0.526 66 F N 1.426 121.321 119.950 -0.091 0.000 2.404 66 F HA 0.485 5.017 4.527 0.008 0.000 0.354 66 F C -0.222 175.519 175.800 -0.098 0.000 1.122 66 F CA -1.555 56.381 58.000 -0.105 0.000 1.080 66 F CB 0.924 39.838 39.000 -0.143 0.000 1.131 66 F HN -0.077 nan 8.300 nan 0.000 0.471 67 L N 5.919 127.192 121.223 0.085 0.000 2.272 67 L HA 0.578 4.923 4.340 0.008 0.000 0.284 67 L C -1.024 175.835 176.870 -0.019 0.000 1.045 67 L CA -0.404 54.439 54.840 0.005 0.000 0.842 67 L CB 0.476 42.524 42.059 -0.019 0.000 1.224 67 L HN 0.319 nan 8.230 nan 0.000 0.430 68 V N 5.573 125.446 119.914 -0.068 0.000 2.370 68 V HA 0.511 4.636 4.120 0.008 0.000 0.283 68 V C -0.116 175.875 176.094 -0.172 0.000 1.023 68 V CA -0.523 61.691 62.300 -0.144 0.000 0.857 68 V CB 1.283 32.974 31.823 -0.219 0.000 0.985 68 V HN 0.755 nan 8.190 nan 0.000 0.443 69 Q N 2.794 122.501 119.800 -0.156 0.000 2.377 69 Q HA 0.790 5.135 4.340 0.008 0.000 0.271 69 Q C -0.502 175.405 176.000 -0.155 0.000 1.077 69 Q CA -0.786 54.933 55.803 -0.140 0.000 0.820 69 Q CB 2.695 31.386 28.738 -0.079 0.000 1.347 69 Q HN 0.824 nan 8.270 nan 0.000 0.444 70 A N 1.615 124.350 122.820 -0.142 0.000 2.511 70 A HA 0.653 4.977 4.320 0.008 0.000 0.340 70 A C 0.805 178.385 177.584 -0.007 0.000 1.396 70 A CA 0.357 52.347 52.037 -0.078 0.000 0.887 70 A CB -0.522 18.425 19.000 -0.087 0.000 1.145 70 A HN 0.957 nan 8.150 nan 0.000 0.497 71 G N 2.180 110.984 108.800 0.007 0.000 3.274 71 G HA2 -0.319 3.645 3.960 0.008 0.000 0.313 71 G HA3 -0.319 3.645 3.960 0.008 0.000 0.313 71 G C 0.366 175.268 174.900 0.003 0.000 1.295 71 G CA 0.583 45.694 45.100 0.019 0.000 1.004 71 G HN 0.804 nan 8.290 nan 0.000 0.614 72 N N 0.676 119.377 118.700 0.002 0.000 2.610 72 N HA 0.474 5.218 4.740 0.008 0.000 0.307 72 N C -0.923 174.579 175.510 -0.014 0.000 1.813 72 N CA 0.497 53.543 53.050 -0.006 0.000 0.901 72 N CB 1.880 40.368 38.487 0.002 0.000 1.354 72 N HN 0.516 nan 8.380 nan 0.000 0.491 73 V N 0.638 120.535 119.914 -0.028 0.000 2.711 73 V HA 0.232 4.357 4.120 0.008 0.000 0.304 73 V C -0.179 175.870 176.094 -0.075 0.000 1.097 73 V CA -0.858 61.420 62.300 -0.037 0.000 0.906 73 V CB 2.819 34.631 31.823 -0.019 0.000 1.015 73 V HN 0.110 nan 8.190 nan 0.000 0.427 74 Q N 3.478 123.233 119.800 -0.075 0.000 2.332 74 Q HA 0.527 4.872 4.340 0.008 0.000 0.263 74 Q C -1.054 174.865 176.000 -0.135 0.000 0.979 74 Q CA -0.056 55.686 55.803 -0.102 0.000 0.885 74 Q CB 1.372 30.063 28.738 -0.077 0.000 1.218 74 Q HN 0.550 nan 8.270 nan 0.000 0.405 75 L N 3.022 124.125 121.223 -0.199 0.000 2.305 75 L HA 0.477 4.822 4.340 0.008 0.000 0.284 75 L C -0.084 176.686 176.870 -0.166 0.000 1.013 75 L CA -0.559 54.132 54.840 -0.249 0.000 0.819 75 L CB 1.547 43.304 42.059 -0.502 0.000 1.227 75 L HN 0.462 nan 8.230 nan 0.000 0.417 76 R N 2.382 122.821 120.500 -0.101 0.000 2.265 76 R HA 0.368 4.713 4.340 0.008 0.000 0.314 76 R C -0.675 175.603 176.300 -0.038 0.000 1.053 76 R CA -0.409 55.663 56.100 -0.047 0.000 0.931 76 R CB 1.603 31.896 30.300 -0.011 0.000 1.024 76 R HN 0.443 nan 8.270 nan 0.000 0.457 77 V N 7.766 127.672 119.914 -0.014 0.000 2.461 77 V HA 0.222 4.347 4.120 0.008 0.000 0.275 77 V C 0.640 176.755 176.094 0.036 0.000 1.047 77 V CA -0.065 62.229 62.300 -0.010 0.000 0.955 77 V CB 0.856 32.674 31.823 -0.009 0.000 0.988 77 V HN 0.883 nan 8.190 nan 0.000 0.471 78 I N 4.466 125.060 120.570 0.041 0.000 4.009 78 I HA 0.787 4.961 4.170 0.008 0.000 0.331 78 I C 0.441 176.618 176.117 0.099 0.000 1.462 78 I CA 0.052 61.389 61.300 0.061 0.000 1.117 78 I CB 0.266 38.291 38.000 0.041 0.000 1.091 78 I HN 0.729 nan 8.210 nan 0.000 0.410 79 G N 1.516 110.414 108.800 0.163 0.000 2.579 79 G HA2 0.574 4.539 3.960 0.008 0.000 0.292 79 G HA3 0.574 4.539 3.960 0.008 0.000 0.292 79 G C -1.854 173.231 174.900 0.309 0.000 1.484 79 G CA -0.483 44.740 45.100 0.206 0.000 0.813 79 G HN 0.483 nan 8.290 nan 0.000 0.515 80 H N -1.641 117.411 119.070 -0.030 0.000 3.151 80 H HA 0.718 5.279 4.556 0.008 0.000 0.333 80 H C -0.992 174.319 175.328 -0.029 0.000 1.093 80 H CA -0.599 55.416 56.048 -0.055 0.000 1.342 80 H CB 0.911 30.651 29.762 -0.036 0.000 1.983 80 H HN 1.088 nan 8.280 nan 0.000 0.503 81 S N 3.089 118.775 115.700 -0.023 0.000 2.569 81 S HA 0.606 5.081 4.470 0.008 0.000 0.280 81 S C -0.301 174.296 174.600 -0.006 0.000 1.111 81 S CA -1.075 57.104 58.200 -0.036 0.000 0.887 81 S CB 2.810 65.986 63.200 -0.040 0.000 1.095 81 S HN 0.742 nan 8.310 nan 0.000 0.476 82 M N 2.520 122.127 119.600 0.011 0.000 2.205 82 M HA 0.431 4.916 4.480 0.008 0.000 0.344 82 M C -0.999 175.308 176.300 0.012 0.000 1.085 82 M CA -0.265 55.045 55.300 0.017 0.000 1.001 82 M CB 1.437 34.064 32.600 0.045 0.000 1.626 82 M HN 0.922 nan 8.290 nan 0.000 0.442 83 Q N 5.083 124.889 119.800 0.009 0.000 2.363 83 Q HA 0.311 4.656 4.340 0.008 0.000 0.265 83 Q C -0.545 175.449 176.000 -0.010 0.000 1.032 83 Q CA -0.384 55.427 55.803 0.012 0.000 0.746 83 Q CB 0.713 29.476 28.738 0.040 0.000 1.237 83 Q HN 1.088 nan 8.270 nan 0.000 0.475 84 N N 1.783 120.472 118.700 -0.017 0.000 1.742 84 N HA -0.263 4.482 4.740 0.008 0.000 0.162 84 N C -0.201 175.276 175.510 -0.054 0.000 0.678 84 N CA 2.058 55.088 53.050 -0.033 0.000 1.210 84 N CB -1.357 37.099 38.487 -0.051 0.000 1.358 84 N HN 0.688 nan 8.380 nan 0.000 0.440 85 C N 0.774 120.038 119.300 -0.059 0.000 2.863 85 C HA 0.650 5.114 4.460 0.008 0.000 0.284 85 C C 0.563 175.565 174.990 0.020 0.000 1.426 85 C CA -0.544 58.441 59.018 -0.055 0.000 1.782 85 C CB -1.229 26.528 27.740 0.028 0.000 2.554 85 C HN 0.351 nan 8.230 nan 0.000 0.566 86 L N 0.840 122.055 121.223 -0.013 0.000 2.370 86 L HA 0.653 4.998 4.340 0.008 0.000 0.266 86 L C -1.209 175.643 176.870 -0.030 0.000 1.002 86 L CA -0.607 54.226 54.840 -0.011 0.000 0.818 86 L CB 1.598 43.658 42.059 0.001 0.000 1.325 86 L HN 0.095 nan 8.230 nan 0.000 0.418 87 L N 4.048 125.224 121.223 -0.078 0.000 2.295 87 L HA 0.522 4.867 4.340 0.008 0.000 0.285 87 L C -0.419 176.351 176.870 -0.167 0.000 1.035 87 L CA -0.633 54.135 54.840 -0.120 0.000 0.806 87 L CB 1.534 43.468 42.059 -0.208 0.000 1.214 87 L HN 0.586 nan 8.230 nan 0.000 0.426 88 R N 4.948 125.353 120.500 -0.159 0.000 2.247 88 R HA 0.503 4.847 4.340 0.008 0.000 0.329 88 R C -1.121 175.041 176.300 -0.231 0.000 1.014 88 R CA -0.496 55.448 56.100 -0.259 0.000 0.907 88 R CB 0.872 31.080 30.300 -0.153 0.000 1.146 88 R HN 0.491 nan 8.270 nan 0.000 0.499 89 L N 3.517 124.558 121.223 -0.303 0.000 2.282 89 L HA 0.402 4.746 4.340 0.008 0.000 0.288 89 L C 0.355 177.126 176.870 -0.165 0.000 1.033 89 L CA -0.715 53.981 54.840 -0.240 0.000 0.807 89 L CB 1.141 42.990 42.059 -0.350 0.000 1.209 89 L HN 0.311 nan 8.230 nan 0.000 0.423 90 K N 3.133 123.487 120.400 -0.075 0.000 2.174 90 K HA 0.567 4.892 4.320 0.008 0.000 0.275 90 K C -0.583 175.999 176.600 -0.029 0.000 1.015 90 K CA -0.482 55.785 56.287 -0.032 0.000 0.933 90 K CB 2.212 34.715 32.500 0.005 0.000 1.025 90 K HN 0.459 nan 8.250 nan 0.000 0.463 91 V N -1.165 118.748 119.914 -0.002 0.000 2.876 91 V HA 0.147 4.272 4.120 0.008 0.000 0.312 91 V C 0.574 176.692 176.094 0.040 0.000 1.085 91 V CA -0.942 61.349 62.300 -0.015 0.000 0.945 91 V CB 1.694 33.460 31.823 -0.095 0.000 1.017 91 V HN 0.840 nan 8.190 nan 0.000 0.428 92 D N 2.219 122.635 120.400 0.026 0.000 2.133 92 D HA -0.110 4.535 4.640 0.008 0.000 0.195 92 D C 0.771 177.120 176.300 0.082 0.000 0.997 92 D CA 1.971 55.998 54.000 0.045 0.000 0.840 92 D CB -0.404 40.414 40.800 0.030 0.000 0.947 92 D HN 0.690 nan 8.370 nan 0.000 0.452 93 T N -0.498 114.129 114.554 0.123 0.000 2.925 93 T HA 0.557 4.911 4.350 0.008 0.000 0.285 93 T C -0.179 174.739 174.700 0.363 0.000 1.021 93 T CA -0.865 61.356 62.100 0.202 0.000 1.042 93 T CB 1.818 70.815 68.868 0.216 0.000 1.037 93 T HN -0.036 nan 8.240 nan 0.000 0.481 94 S N 1.762 117.607 115.700 0.241 0.000 2.654 94 S HA 0.413 4.887 4.470 0.008 0.000 0.283 94 S C 0.089 174.591 174.600 -0.164 0.000 1.180 94 S CA -0.831 57.435 58.200 0.111 0.000 1.021 94 S CB 0.772 63.972 63.200 0.001 0.000 1.018 94 S HN 0.693 nan 8.310 nan 0.000 0.532 95 N N 1.786 119.997 118.700 -0.815 0.000 2.408 95 N HA 0.303 5.048 4.740 0.008 0.000 0.257 95 N C -1.998 173.184 175.510 -0.546 0.000 1.064 95 N CA -1.978 50.309 53.050 -1.272 0.000 0.952 95 N CB 1.053 38.354 38.487 -1.978 0.000 1.093 95 N HN 0.121 nan 8.380 nan 0.000 0.490 96 P HA -0.080 nan 4.420 nan 0.000 0.217 96 P C 0.184 177.384 177.300 -0.166 0.000 1.150 96 P CA 1.422 64.416 63.100 -0.177 0.000 0.832 96 P CB 0.243 31.883 31.700 -0.100 0.000 0.787 97 K N -0.982 119.300 120.400 -0.198 0.000 2.551 97 K HA 0.071 4.395 4.320 0.008 0.000 0.192 97 K C 0.132 176.641 176.600 -0.152 0.000 1.027 97 K CA 0.253 56.454 56.287 -0.143 0.000 1.059 97 K CB -0.639 31.795 32.500 -0.110 0.000 0.831 97 K HN 0.123 nan 8.250 nan 0.000 0.508 98 T N 4.393 118.822 114.554 -0.208 0.000 2.831 98 T HA 0.025 4.380 4.350 0.008 0.000 0.291 98 T C -1.767 172.900 174.700 -0.055 0.000 0.981 98 T CA -0.795 61.206 62.100 -0.165 0.000 1.174 98 T CB 0.407 69.167 68.868 -0.179 0.000 0.929 98 T HN 0.194 nan 8.240 nan 0.000 0.532 99 P HA 0.324 nan 4.420 nan 0.000 0.284 99 P C -0.436 176.942 177.300 0.130 0.000 1.292 99 P CA -0.912 62.202 63.100 0.024 0.000 0.800 99 P CB 0.976 32.664 31.700 -0.020 0.000 1.188 100 K N 0.354 120.802 120.400 0.080 0.000 2.368 100 K HA 0.216 4.541 4.320 0.008 0.000 0.282 100 K C -0.686 175.987 176.600 0.123 0.000 1.035 100 K CA -0.067 56.266 56.287 0.076 0.000 0.973 100 K CB -0.138 32.370 32.500 0.014 0.000 0.957 100 K HN 0.547 nan 8.250 nan 0.000 0.474 101 Y N 0.121 120.379 120.300 -0.069 0.000 2.670 101 Y HA 0.565 5.120 4.550 0.008 0.000 0.334 101 Y C -1.649 174.198 175.900 -0.088 0.000 1.185 101 Y CA -1.312 56.737 58.100 -0.085 0.000 1.053 101 Y CB 1.339 39.812 38.460 0.022 0.000 1.298 101 Y HN 0.389 nan 8.280 nan 0.000 0.459 102 K N 1.336 121.716 120.400 -0.035 0.000 2.512 102 K HA 0.512 4.837 4.320 0.008 0.000 0.263 102 K C -2.072 174.726 176.600 0.330 0.000 0.966 102 K CA -0.752 55.488 56.287 -0.079 0.000 0.851 102 K CB 2.878 35.345 32.500 -0.055 0.000 1.395 102 K HN 0.674 nan 8.250 nan 0.000 0.440 103 F N 2.253 122.263 119.950 0.100 0.000 2.375 103 F HA 0.365 4.896 4.527 0.008 0.000 0.361 103 F C 0.087 175.919 175.800 0.053 0.000 1.117 103 F CA -1.202 56.868 58.000 0.116 0.000 1.037 103 F CB 1.741 40.783 39.000 0.069 0.000 1.192 103 F HN 0.171 nan 8.300 nan 0.000 0.452 104 V N 1.988 122.040 119.914 0.231 0.000 2.769 104 V HA 0.621 4.746 4.120 0.008 0.000 0.312 104 V C -0.765 175.404 176.094 0.124 0.000 1.061 104 V CA -1.107 61.274 62.300 0.136 0.000 0.931 104 V CB 1.986 33.864 31.823 0.092 0.000 1.010 104 V HN 0.831 nan 8.190 nan 0.000 0.433 105 R N 2.736 123.305 120.500 0.114 0.000 2.297 105 R HA 0.638 4.982 4.340 0.008 0.000 0.308 105 R C -0.907 175.517 176.300 0.206 0.000 1.029 105 R CA -0.638 55.559 56.100 0.161 0.000 0.929 105 R CB 1.276 31.622 30.300 0.078 0.000 1.046 105 R HN 0.809 nan 8.270 nan 0.000 0.461 106 I N 2.530 123.283 120.570 0.304 0.000 2.677 106 I HA 0.158 4.332 4.170 0.008 0.000 0.305 106 I C -0.082 176.147 176.117 0.187 0.000 0.988 106 I CA -0.092 61.291 61.300 0.137 0.000 1.260 106 I CB 1.647 39.593 38.000 -0.090 0.000 1.410 106 I HN 0.554 nan 8.210 nan 0.000 0.523 107 Q N 5.501 125.368 119.800 0.110 0.000 2.235 107 Q HA 0.440 4.785 4.340 0.008 0.000 0.256 107 Q C -2.323 173.706 176.000 0.048 0.000 0.951 107 Q CA -2.084 53.789 55.803 0.117 0.000 0.890 107 Q CB 1.168 29.969 28.738 0.106 0.000 1.279 107 Q HN 0.268 nan 8.270 nan 0.000 0.444 108 P HA 0.061 nan 4.420 nan 0.000 0.265 108 P C 0.559 177.836 177.300 -0.037 0.000 1.193 108 P CA 1.046 64.095 63.100 -0.085 0.000 0.765 108 P CB 0.533 32.103 31.700 -0.216 0.000 0.823 109 G N 1.386 110.156 108.800 -0.050 0.000 2.279 109 G HA2 -0.219 3.745 3.960 0.008 0.000 0.223 109 G HA3 -0.219 3.745 3.960 0.008 0.000 0.223 109 G C 0.267 175.156 174.900 -0.018 0.000 1.015 109 G CA -0.380 44.696 45.100 -0.040 0.000 0.621 109 G HN 0.553 nan 8.290 nan 0.000 0.506 110 Q N 1.250 121.055 119.800 0.009 0.000 2.492 110 Q HA 0.504 4.848 4.340 0.008 0.000 0.238 110 Q C 0.675 176.696 176.000 0.035 0.000 1.045 110 Q CA 0.941 56.761 55.803 0.027 0.000 0.934 110 Q CB 0.644 29.407 28.738 0.041 0.000 1.276 110 Q HN 0.592 nan 8.270 nan 0.000 0.521 111 T N -1.467 113.103 114.554 0.026 0.000 2.930 111 T HA 0.805 5.160 4.350 0.008 0.000 0.290 111 T C -0.646 174.136 174.700 0.138 0.000 1.052 111 T CA -0.816 61.272 62.100 -0.021 0.000 1.017 111 T CB 0.998 69.762 68.868 -0.173 0.000 1.137 111 T HN 0.570 nan 8.240 nan 0.000 0.511 112 F N -2.206 117.620 119.950 -0.208 0.000 2.773 112 F HA 0.752 5.285 4.527 0.009 0.000 0.314 112 F C -1.161 174.446 175.800 -0.322 0.000 1.160 112 F CA -1.256 56.622 58.000 -0.203 0.000 0.920 112 F CB 0.968 39.861 39.000 -0.180 0.000 1.323 112 F HN 0.575 nan 8.300 nan 0.000 0.457 113 S N 1.053 116.573 115.700 -0.300 0.000 2.489 113 S HA 0.749 5.223 4.470 0.008 0.000 0.291 113 S C -0.909 173.404 174.600 -0.479 0.000 1.151 113 S CA -0.689 57.163 58.200 -0.579 0.000 1.082 113 S CB 1.760 64.520 63.200 -0.734 0.000 1.019 113 S HN 0.550 nan 8.310 nan 0.000 0.492 114 V N 3.646 123.277 119.914 -0.471 0.000 2.495 114 V HA 0.419 4.544 4.120 0.008 0.000 0.298 114 V C -0.683 175.338 176.094 -0.123 0.000 1.031 114 V CA -0.718 61.442 62.300 -0.234 0.000 0.871 114 V CB 1.598 33.092 31.823 -0.549 0.000 0.988 114 V HN 0.695 nan 8.190 nan 0.000 0.432 115 L N 5.590 126.934 121.223 0.201 0.000 2.321 115 L HA 0.690 5.034 4.340 0.008 0.000 0.272 115 L C 0.634 177.594 176.870 0.150 0.000 1.050 115 L CA -0.170 54.790 54.840 0.200 0.000 0.893 115 L CB 0.526 42.742 42.059 0.261 0.000 1.272 115 L HN 0.731 nan 8.230 nan 0.000 0.435 116 A N 4.330 127.252 122.820 0.170 0.000 2.491 116 A HA 0.453 4.777 4.320 0.008 0.000 0.261 116 A C -0.013 177.610 177.584 0.065 0.000 1.101 116 A CA -0.152 51.997 52.037 0.187 0.000 0.772 116 A CB -0.476 18.750 19.000 0.377 0.000 1.043 116 A HN 0.767 nan 8.150 nan 0.000 0.501 117 C N 1.324 120.563 119.300 -0.102 0.000 2.719 117 C HA 0.800 5.264 4.460 0.008 0.000 0.327 117 C C -0.833 173.931 174.990 -0.376 0.000 1.238 117 C CA -0.603 58.358 59.018 -0.095 0.000 1.727 117 C CB 0.908 28.628 27.740 -0.033 0.000 2.256 117 C HN 0.779 nan 8.230 nan 0.000 0.489 118 Y N 1.238 121.575 120.300 0.062 0.000 2.386 118 Y HA 0.350 4.905 4.550 0.007 0.000 0.334 118 Y C 0.454 176.374 175.900 0.032 0.000 1.002 118 Y CA -0.506 57.624 58.100 0.050 0.000 1.068 118 Y CB 0.912 39.407 38.460 0.059 0.000 1.203 118 Y HN 0.804 nan 8.280 nan 0.000 0.443 119 N N 2.104 120.882 118.700 0.130 0.000 2.740 119 N HA -0.195 4.550 4.740 0.008 0.000 0.248 119 N C 0.956 176.491 175.510 0.042 0.000 1.062 119 N CA 1.328 54.422 53.050 0.074 0.000 0.704 119 N CB -1.077 37.461 38.487 0.086 0.000 0.968 119 N HN 1.256 nan 8.380 nan 0.000 0.547 120 G N -0.971 107.839 108.800 0.017 0.000 2.203 120 G HA2 -0.318 3.647 3.960 0.008 0.000 0.263 120 G HA3 -0.318 3.647 3.960 0.008 0.000 0.263 120 G C -0.055 174.866 174.900 0.035 0.000 1.012 120 G CA 0.840 45.945 45.100 0.008 0.000 0.749 120 G HN 0.924 nan 8.290 nan 0.000 0.512 121 S N 0.456 116.192 115.700 0.061 0.000 2.596 121 S HA 0.647 5.122 4.470 0.008 0.000 0.318 121 S C -2.447 172.212 174.600 0.097 0.000 1.097 121 S CA -1.366 56.880 58.200 0.078 0.000 1.080 121 S CB 1.620 64.872 63.200 0.086 0.000 0.991 121 S HN 0.055 nan 8.310 nan 0.000 0.471 122 P HA 0.025 nan 4.420 nan 0.000 0.256 122 P C 0.091 177.468 177.300 0.128 0.000 1.173 122 P CA 0.362 63.521 63.100 0.098 0.000 0.768 122 P CB 0.758 32.507 31.700 0.082 0.000 0.758 123 S N 2.662 118.463 115.700 0.169 0.000 2.510 123 S HA 0.389 4.864 4.470 0.008 0.000 0.230 123 S C 0.706 175.413 174.600 0.178 0.000 1.066 123 S CA 0.847 59.171 58.200 0.206 0.000 0.941 123 S CB -0.031 63.388 63.200 0.364 0.000 0.829 123 S HN 0.531 nan 8.310 nan 0.000 0.530 124 G N -0.110 108.804 108.800 0.190 0.000 2.576 124 G HA2 0.536 4.501 3.960 0.008 0.000 0.290 124 G HA3 0.536 4.501 3.960 0.008 0.000 0.290 124 G C -2.132 172.882 174.900 0.191 0.000 1.442 124 G CA -0.086 45.123 45.100 0.180 0.000 0.792 124 G HN 0.571 nan 8.290 nan 0.000 0.491 125 V N 0.603 120.620 119.914 0.171 0.000 2.789 125 V HA 0.945 5.070 4.120 0.008 0.000 0.311 125 V C -1.488 174.682 176.094 0.127 0.000 1.073 125 V CA -0.783 61.583 62.300 0.110 0.000 0.921 125 V CB 1.622 33.512 31.823 0.111 0.000 1.009 125 V HN 1.452 nan 8.190 nan 0.000 0.426 126 Y N 2.497 122.755 120.300 -0.069 0.000 2.624 126 Y HA 0.628 5.183 4.550 0.007 0.000 0.334 126 Y C -1.091 174.647 175.900 -0.270 0.000 1.155 126 Y CA -1.010 56.991 58.100 -0.165 0.000 1.046 126 Y CB 1.440 39.792 38.460 -0.181 0.000 1.316 126 Y HN 0.552 nan 8.280 nan 0.000 0.457 127 Q N 2.166 121.868 119.800 -0.164 0.000 2.271 127 Q HA 0.687 5.032 4.340 0.008 0.000 0.258 127 Q C -0.826 174.960 176.000 -0.358 0.000 0.936 127 Q CA -0.551 55.033 55.803 -0.364 0.000 0.909 127 Q CB 1.752 30.242 28.738 -0.413 0.000 1.253 127 Q HN 1.034 nan 8.270 nan 0.000 0.440 128 C N 0.127 119.089 119.300 -0.563 0.000 3.307 128 C HA 1.028 5.492 4.460 0.008 0.000 0.350 128 C C -0.793 173.812 174.990 -0.641 0.000 1.549 128 C CA -0.903 57.790 59.018 -0.541 0.000 1.396 128 C CB 0.985 28.436 27.740 -0.482 0.000 1.970 128 C HN 0.868 nan 8.230 nan 0.000 0.441 129 A N 0.507 123.052 122.820 -0.460 0.000 2.386 129 A HA 0.752 5.077 4.320 0.008 0.000 0.311 129 A C -0.520 176.956 177.584 -0.180 0.000 1.068 129 A CA -0.414 51.444 52.037 -0.298 0.000 0.743 129 A CB 1.192 20.061 19.000 -0.218 0.000 1.258 129 A HN 1.364 nan 8.150 nan 0.000 0.429 130 M N 3.389 122.981 119.600 -0.013 0.000 2.429 130 M HA 0.183 4.668 4.480 0.008 0.000 0.334 130 M C 0.510 176.766 176.300 -0.073 0.000 1.560 130 M CA -0.016 55.282 55.300 -0.003 0.000 1.291 130 M CB -0.575 32.000 32.600 -0.042 0.000 1.754 130 M HN 0.612 nan 8.290 nan 0.000 0.456 131 R N 5.319 125.777 120.500 -0.069 0.000 2.678 131 R HA -0.037 4.308 4.340 0.008 0.000 0.264 131 R C -1.665 174.572 176.300 -0.105 0.000 0.995 131 R CA -0.777 55.278 56.100 -0.074 0.000 1.098 131 R CB -0.496 29.785 30.300 -0.031 0.000 0.949 131 R HN 0.470 nan 8.270 nan 0.000 0.422 132 P HA -0.140 nan 4.420 nan 0.000 0.217 132 P C 0.512 177.720 177.300 -0.154 0.000 1.148 132 P CA 1.388 64.411 63.100 -0.128 0.000 0.828 132 P CB 0.110 31.766 31.700 -0.074 0.000 0.783 133 N N -1.665 117.006 118.700 -0.048 0.000 2.346 133 N HA -0.075 4.670 4.740 0.008 0.000 0.225 133 N C -0.058 175.589 175.510 0.228 0.000 1.144 133 N CA -0.338 52.754 53.050 0.070 0.000 0.837 133 N CB -1.382 37.172 38.487 0.111 0.000 1.069 133 N HN 0.224 nan 8.380 nan 0.000 0.487 134 H N -1.643 117.528 119.070 0.168 0.000 2.958 134 H HA -0.171 4.390 4.556 0.008 0.000 0.274 134 H C 0.141 175.658 175.328 0.314 0.000 1.184 134 H CA 1.427 57.624 56.048 0.248 0.000 1.143 134 H CB -2.238 27.724 29.762 0.334 0.000 1.297 134 H HN 0.693 nan 8.280 nan 0.000 0.356 135 T N -1.645 113.079 114.554 0.283 0.000 2.864 135 T HA 0.735 5.089 4.350 0.008 0.000 0.276 135 T C 0.631 175.400 174.700 0.115 0.000 1.006 135 T CA -0.489 61.746 62.100 0.225 0.000 0.970 135 T CB 2.858 71.819 68.868 0.155 0.000 1.420 135 T HN 0.323 nan 8.240 nan 0.000 0.601 136 I N -0.479 120.154 120.570 0.105 0.000 2.651 136 I HA 0.366 4.541 4.170 0.008 0.000 0.287 136 I C -0.396 175.759 176.117 0.064 0.000 1.244 136 I CA -0.808 60.511 61.300 0.032 0.000 1.061 136 I CB 1.734 39.731 38.000 -0.005 0.000 1.286 136 I HN 0.659 nan 8.210 nan 0.000 0.434 137 K N 5.620 125.997 120.400 -0.039 0.000 3.120 137 K HA 0.132 4.457 4.320 0.008 0.000 0.275 137 K C 0.807 177.339 176.600 -0.113 0.000 0.914 137 K CA 0.145 56.400 56.287 -0.053 0.000 1.125 137 K CB -0.221 32.218 32.500 -0.103 0.000 1.053 137 K HN 0.750 nan 8.250 nan 0.000 0.450 138 G N 0.220 108.938 108.800 -0.136 0.000 2.553 138 G HA2 0.004 3.969 3.960 0.008 0.000 0.278 138 G HA3 0.004 3.969 3.960 0.008 0.000 0.278 138 G C -0.630 173.910 174.900 -0.601 0.000 1.349 138 G CA -0.491 44.276 45.100 -0.555 0.000 1.037 138 G HN 0.185 nan 8.290 nan 0.000 0.508 139 S N -0.550 114.591 115.700 -0.933 0.000 2.406 139 S HA 0.475 4.950 4.470 0.008 0.000 0.224 139 S C -0.760 173.563 174.600 -0.461 0.000 1.426 139 S CA -0.763 57.112 58.200 -0.543 0.000 1.179 139 S CB -0.453 62.469 63.200 -0.463 0.000 1.042 139 S HN 0.372 nan 8.310 nan 0.000 0.479 140 F N 4.100 123.825 119.950 -0.375 0.000 2.701 140 F HA 0.367 4.899 4.527 0.009 0.000 0.315 140 F C -0.065 175.804 175.800 0.115 0.000 1.277 140 F CA -0.996 56.868 58.000 -0.225 0.000 1.180 140 F CB 0.537 39.160 39.000 -0.627 0.000 1.273 140 F HN 0.311 nan 8.300 nan 0.000 0.532 141 L N 1.439 122.870 121.223 0.347 0.000 2.578 141 L HA -0.107 4.237 4.340 0.008 0.000 0.279 141 L C 0.869 177.985 176.870 0.410 0.000 1.227 141 L CA 0.584 55.606 54.840 0.303 0.000 0.900 141 L CB -0.342 41.825 42.059 0.181 0.000 1.144 141 L HN 0.361 nan 8.230 nan 0.000 0.496 142 N N 2.656 121.541 118.700 0.309 0.000 1.576 142 N HA -0.095 4.649 4.740 0.008 0.000 0.365 142 N C 0.983 176.762 175.510 0.448 0.000 1.235 142 N CA 1.017 54.245 53.050 0.298 0.000 0.770 142 N CB 0.115 38.712 38.487 0.184 0.000 0.985 142 N HN 0.934 nan 8.380 nan 0.000 0.528 143 G N 0.425 109.451 108.800 0.377 0.000 2.481 143 G HA2 -0.299 3.666 3.960 0.008 0.000 0.200 143 G HA3 -0.299 3.666 3.960 0.008 0.000 0.200 143 G C 0.868 175.749 174.900 -0.032 0.000 1.012 143 G CA 0.300 45.625 45.100 0.376 0.000 0.676 143 G HN 0.739 nan 8.290 nan 0.000 0.488 144 S N 0.099 115.650 115.700 -0.249 0.000 2.500 144 S HA 0.074 4.548 4.470 0.008 0.000 0.239 144 S C 1.361 175.843 174.600 -0.197 0.000 0.989 144 S CA 0.837 58.760 58.200 -0.462 0.000 0.951 144 S CB -0.926 62.039 63.200 -0.391 0.000 0.759 144 S HN 1.106 nan 8.310 nan 0.000 0.523 145 C N 2.441 121.705 119.300 -0.060 0.000 2.378 145 C HA 0.445 4.910 4.460 0.008 0.000 0.395 145 C C 1.952 176.802 174.990 -0.232 0.000 1.476 145 C CA 0.569 59.472 59.018 -0.191 0.000 1.541 145 C CB -1.181 26.486 27.740 -0.122 0.000 2.524 145 C HN 0.981 nan 8.230 nan 0.000 0.595 146 G N 2.946 111.569 108.800 -0.296 0.000 2.194 146 G HA2 -0.205 3.760 3.960 0.008 0.000 0.236 146 G HA3 -0.205 3.760 3.960 0.008 0.000 0.236 146 G C 0.223 175.003 174.900 -0.200 0.000 0.987 146 G CA 0.207 45.139 45.100 -0.279 0.000 0.635 146 G HN 0.776 nan 8.290 nan 0.000 0.520 147 S N -0.287 115.311 115.700 -0.170 0.000 2.593 147 S HA 0.597 5.071 4.470 0.008 0.000 0.269 147 S C 0.567 175.151 174.600 -0.025 0.000 1.334 147 S CA 0.232 58.379 58.200 -0.088 0.000 1.015 147 S CB 1.836 64.982 63.200 -0.090 0.000 0.912 147 S HN 1.574 nan 8.310 nan 0.000 0.541 148 V N -0.651 119.318 119.914 0.092 0.000 2.864 148 V HA 0.993 5.118 4.120 0.008 0.000 0.314 148 V C 0.262 176.622 176.094 0.444 0.000 1.073 148 V CA -0.908 61.505 62.300 0.187 0.000 0.956 148 V CB 1.383 33.260 31.823 0.090 0.000 1.023 148 V HN 0.855 nan 8.190 nan 0.000 0.435 149 G N 1.898 111.003 108.800 0.509 0.000 2.434 149 G HA2 0.866 4.831 3.960 0.008 0.000 0.330 149 G HA3 0.866 4.831 3.960 0.008 0.000 0.330 149 G C -1.159 174.044 174.900 0.505 0.000 1.155 149 G CA -0.522 44.919 45.100 0.569 0.000 0.917 149 G HN 1.704 nan 8.290 nan 0.000 0.493 150 F N -1.278 118.834 119.950 0.271 0.000 2.807 150 F HA 0.588 5.120 4.527 0.008 0.000 0.316 150 F C -1.425 174.377 175.800 0.003 0.000 1.162 150 F CA -1.549 56.484 58.000 0.054 0.000 0.910 150 F CB 1.205 40.166 39.000 -0.066 0.000 1.314 150 F HN 0.379 nan 8.300 nan 0.000 0.454 151 N N 1.180 119.815 118.700 -0.109 0.000 2.229 151 N HA 0.597 5.342 4.740 0.008 0.000 0.298 151 N C -1.858 173.224 175.510 -0.712 0.000 1.114 151 N CA -0.429 52.265 53.050 -0.592 0.000 0.776 151 N CB 2.777 41.041 38.487 -0.371 0.000 1.501 151 N HN 0.497 nan 8.380 nan 0.000 0.474 152 I N 2.122 121.824 120.570 -1.446 0.000 2.420 152 I HA 0.197 4.371 4.170 0.008 0.000 0.282 152 I C -0.528 175.186 176.117 -0.671 0.000 1.019 152 I CA -0.816 60.019 61.300 -0.775 0.000 1.130 152 I CB 1.045 38.788 38.000 -0.428 0.000 1.262 152 I HN 0.423 nan 8.210 nan 0.000 0.454 153 D N 6.958 126.995 120.400 -0.605 0.000 2.381 153 D HA 0.406 5.050 4.640 0.008 0.000 0.235 153 D C 0.209 175.914 176.300 -0.991 0.000 1.068 153 D CA -0.352 53.135 54.000 -0.854 0.000 0.832 153 D CB 1.587 41.731 40.800 -1.093 0.000 1.101 153 D HN 0.572 nan 8.370 nan 0.000 0.515 154 Y N 1.273 121.575 120.300 0.003 0.000 2.836 154 Y HA -0.425 4.130 4.550 0.007 0.000 0.470 154 Y C 1.143 177.035 175.900 -0.013 0.000 1.158 154 Y CA 1.404 59.506 58.100 0.004 0.000 2.671 154 Y CB -1.360 37.099 38.460 -0.002 0.000 1.183 154 Y HN 0.590 nan 8.280 nan 0.000 0.621 155 D N 0.125 120.632 120.400 0.179 0.000 2.513 155 D HA 0.235 4.880 4.640 0.008 0.000 0.222 155 D C -0.479 175.829 176.300 0.013 0.000 1.210 155 D CA 0.485 54.524 54.000 0.065 0.000 0.825 155 D CB 0.111 40.955 40.800 0.073 0.000 1.037 155 D HN 0.455 nan 8.370 nan 0.000 0.506 156 C N 1.239 120.525 119.300 -0.023 0.000 2.329 156 C HA 0.670 5.134 4.460 0.008 0.000 0.329 156 C C -0.164 174.714 174.990 -0.188 0.000 1.275 156 C CA -0.300 58.675 59.018 -0.072 0.000 1.726 156 C CB 0.518 28.246 27.740 -0.019 0.000 2.291 156 C HN 0.119 nan 8.230 nan 0.000 0.514 157 V N 6.543 126.342 119.914 -0.193 0.000 2.370 157 V HA 0.378 4.503 4.120 0.008 0.000 0.279 157 V C 0.259 176.141 176.094 -0.353 0.000 1.029 157 V CA 0.016 62.105 62.300 -0.353 0.000 0.870 157 V CB 1.601 33.095 31.823 -0.547 0.000 0.984 157 V HN 0.969 nan 8.190 nan 0.000 0.451 158 S N 5.676 121.192 115.700 -0.306 0.000 2.423 158 S HA 0.580 5.054 4.470 0.008 0.000 0.317 158 S C -0.536 173.998 174.600 -0.110 0.000 1.065 158 S CA -0.336 57.777 58.200 -0.145 0.000 1.111 158 S CB 0.105 63.241 63.200 -0.108 0.000 0.968 158 S HN 0.442 nan 8.310 nan 0.000 0.474 159 F N 2.027 122.101 119.950 0.208 0.000 2.438 159 F HA 0.253 4.785 4.527 0.008 0.000 0.356 159 F C 1.507 177.324 175.800 0.029 0.000 1.099 159 F CA -1.110 56.966 58.000 0.127 0.000 1.185 159 F CB 0.484 39.523 39.000 0.066 0.000 1.115 159 F HN 0.743 nan 8.300 nan 0.000 0.526 160 C N 1.578 120.970 119.300 0.153 0.000 3.294 160 C HA 0.393 4.858 4.460 0.008 0.000 0.441 160 C C -0.187 174.856 174.990 0.089 0.000 1.364 160 C CA -0.622 58.423 59.018 0.044 0.000 2.059 160 C CB -0.838 26.830 27.740 -0.120 0.000 2.925 160 C HN 0.681 nan 8.230 nan 0.000 0.633 161 Y N 1.174 121.385 120.300 -0.147 0.000 2.524 161 Y HA 0.730 5.285 4.550 0.008 0.000 0.347 161 Y C -0.960 174.939 175.900 -0.002 0.000 1.005 161 Y CA -1.226 56.823 58.100 -0.084 0.000 1.025 161 Y CB 1.554 39.791 38.460 -0.372 0.000 1.275 161 Y HN 0.271 nan 8.280 nan 0.000 0.460 162 M N 5.215 124.383 119.600 -0.720 0.000 2.393 162 M HA 0.321 4.805 4.480 0.008 0.000 0.299 162 M C -1.927 173.896 176.300 -0.796 0.000 1.103 162 M CA -0.822 54.148 55.300 -0.549 0.000 0.910 162 M CB 1.257 33.668 32.600 -0.314 0.000 1.659 162 M HN 0.961 nan 8.290 nan 0.000 0.445 163 H N 3.011 121.736 119.070 -0.575 0.000 2.722 163 H HA 0.300 4.861 4.556 0.008 0.000 0.328 163 H C -0.351 174.863 175.328 -0.189 0.000 1.067 163 H CA 1.000 56.813 56.048 -0.392 0.000 1.447 163 H CB 0.595 30.008 29.762 -0.582 0.000 1.469 163 H HN 0.717 nan 8.280 nan 0.000 0.544 164 H N 3.574 122.312 119.070 -0.553 0.000 2.274 164 H HA 0.144 4.704 4.556 0.008 0.000 0.271 164 H C 0.139 175.280 175.328 -0.311 0.000 0.945 164 H CA 0.506 56.372 56.048 -0.304 0.000 1.200 164 H CB 0.760 30.458 29.762 -0.107 0.000 1.456 164 H HN 0.589 nan 8.280 nan 0.000 0.536 165 M N 0.514 120.033 119.600 -0.134 0.000 2.550 165 M HA 0.450 4.934 4.480 0.008 0.000 0.292 165 M C -1.269 175.109 176.300 0.130 0.000 1.221 165 M CA -1.072 54.189 55.300 -0.064 0.000 0.873 165 M CB 3.262 35.879 32.600 0.027 0.000 1.727 165 M HN -0.236 nan 8.290 nan 0.000 0.459 166 E N 2.293 122.586 120.200 0.156 0.000 2.046 166 E HA 0.444 4.798 4.350 0.008 0.000 0.279 166 E C -1.561 175.088 176.600 0.082 0.000 0.989 166 E CA -0.477 56.079 56.400 0.260 0.000 0.798 166 E CB 0.711 30.575 29.700 0.274 0.000 1.086 166 E HN 0.725 nan 8.360 nan 0.000 0.399 167 L N 7.185 128.410 121.223 0.004 0.000 2.483 167 L HA 0.175 4.519 4.340 0.008 0.000 0.276 167 L C -1.297 175.547 176.870 -0.043 0.000 1.213 167 L CA -0.740 54.056 54.840 -0.074 0.000 0.843 167 L CB 0.494 42.454 42.059 -0.165 0.000 1.107 167 L HN 0.590 nan 8.230 nan 0.000 0.487 168 P HA -0.136 nan 4.420 nan 0.000 0.216 168 P C 1.242 178.534 177.300 -0.014 0.000 1.153 168 P CA 1.481 64.577 63.100 -0.006 0.000 0.848 168 P CB 0.041 31.745 31.700 0.006 0.000 0.787 169 T N -1.283 113.258 114.554 -0.020 0.000 2.699 169 T HA -0.029 4.325 4.350 0.008 0.000 0.268 169 T C 1.738 176.411 174.700 -0.044 0.000 1.036 169 T CA 2.304 64.392 62.100 -0.021 0.000 1.147 169 T CB -0.814 68.048 68.868 -0.011 0.000 0.862 169 T HN 0.426 nan 8.240 nan 0.000 0.446 170 G N 0.058 108.805 108.800 -0.089 0.000 2.738 170 G HA2 -0.083 3.882 3.960 0.008 0.000 0.195 170 G HA3 -0.083 3.882 3.960 0.008 0.000 0.195 170 G C 0.285 174.998 174.900 -0.312 0.000 1.001 170 G CA -0.121 44.907 45.100 -0.121 0.000 0.759 170 G HN 0.768 nan 8.290 nan 0.000 0.494 171 V N -0.767 118.950 119.914 -0.329 0.000 3.403 171 V HA 0.898 5.023 4.120 0.008 0.000 0.305 171 V C 0.146 175.832 176.094 -0.680 0.000 1.060 171 V CA -0.915 61.091 62.300 -0.491 0.000 1.053 171 V CB 0.949 32.683 31.823 -0.149 0.000 1.198 171 V HN 0.362 nan 8.190 nan 0.000 0.447 172 H N -0.053 119.115 119.070 0.164 0.000 2.572 172 H HA 0.896 5.457 4.556 0.008 0.000 0.359 172 H C -0.041 175.496 175.328 0.349 0.000 1.134 172 H CA 0.134 56.387 56.048 0.342 0.000 1.187 172 H CB 1.619 31.732 29.762 0.585 0.000 1.597 172 H HN 1.121 nan 8.280 nan 0.000 0.524 173 A N 1.479 124.573 122.820 0.457 0.000 2.380 173 A HA 0.902 5.226 4.320 0.008 0.000 0.315 173 A C 0.056 177.992 177.584 0.586 0.000 1.101 173 A CA -0.045 52.253 52.037 0.434 0.000 0.771 173 A CB 1.440 20.426 19.000 -0.022 0.000 1.287 173 A HN 0.921 nan 8.150 nan 0.000 0.436 174 G N -0.949 108.176 108.800 0.542 0.000 2.731 174 G HA2 0.742 4.707 3.960 0.008 0.000 0.309 174 G HA3 0.742 4.707 3.960 0.008 0.000 0.309 174 G C -0.411 174.176 174.900 -0.523 0.000 1.273 174 G CA 0.394 45.412 45.100 -0.137 0.000 0.798 174 G HN 1.605 nan 8.290 nan 0.000 0.509 175 T N -2.087 112.005 114.554 -0.771 0.000 2.742 175 T HA 0.678 5.033 4.350 0.008 0.000 0.282 175 T C -1.134 173.360 174.700 -0.343 0.000 1.025 175 T CA -0.084 61.590 62.100 -0.709 0.000 1.020 175 T CB 1.861 70.108 68.868 -1.035 0.000 1.317 175 T HN 0.764 nan 8.240 nan 0.000 0.538 176 D N 0.160 120.285 120.400 -0.459 0.000 2.332 176 D HA 0.279 4.924 4.640 0.008 0.000 0.252 176 D C 0.904 176.987 176.300 -0.363 0.000 1.050 176 D CA -1.089 52.744 54.000 -0.277 0.000 0.970 176 D CB 0.317 40.916 40.800 -0.336 0.000 1.141 176 D HN 0.307 nan 8.370 nan 0.000 0.485 177 L N 0.145 121.082 121.223 -0.477 0.000 2.962 177 L HA -0.002 4.343 4.340 0.008 0.000 0.263 177 L C 0.823 177.294 176.870 -0.664 0.000 1.152 177 L CA 1.290 55.594 54.840 -0.893 0.000 0.954 177 L CB -1.599 39.334 42.059 -1.876 0.000 1.213 177 L HN 0.684 nan 8.230 nan 0.000 0.422 178 E N -1.390 118.613 120.200 -0.329 0.000 2.641 178 E HA 0.201 4.555 4.350 0.008 0.000 0.224 178 E C 1.331 177.853 176.600 -0.129 0.000 0.951 178 E CA 0.571 56.888 56.400 -0.138 0.000 1.102 178 E CB 0.639 30.294 29.700 -0.075 0.000 1.091 178 E HN 0.398 nan 8.360 nan 0.000 0.507 179 G N 2.132 110.809 108.800 -0.205 0.000 2.175 179 G HA2 -0.283 3.681 3.960 0.008 0.000 0.244 179 G HA3 -0.283 3.681 3.960 0.008 0.000 0.244 179 G C 0.216 174.973 174.900 -0.238 0.000 0.982 179 G CA 0.514 45.501 45.100 -0.189 0.000 0.641 179 G HN 0.124 nan 8.290 nan 0.000 0.527 180 K N 0.892 121.133 120.400 -0.264 0.000 2.258 180 K HA 0.667 4.991 4.320 0.008 0.000 0.284 180 K C 0.063 176.445 176.600 -0.362 0.000 1.051 180 K CA -1.160 54.986 56.287 -0.234 0.000 0.923 180 K CB -0.103 32.275 32.500 -0.203 0.000 1.046 180 K HN -0.003 nan 8.250 nan 0.000 0.474 181 F N 3.103 122.889 119.950 -0.273 0.000 2.490 181 F HA 0.116 4.647 4.527 0.008 0.000 0.336 181 F C 0.156 175.825 175.800 -0.218 0.000 1.178 181 F CA 0.589 58.464 58.000 -0.208 0.000 1.301 181 F CB 0.469 39.420 39.000 -0.082 0.000 1.175 181 F HN 0.456 nan 8.300 nan 0.000 0.593 182 Y N 2.100 122.556 120.300 0.261 0.000 2.841 182 Y HA 0.524 5.079 4.550 0.009 0.000 0.329 182 Y C 0.500 176.523 175.900 0.205 0.000 1.062 182 Y CA -0.130 58.090 58.100 0.199 0.000 1.281 182 Y CB 0.699 39.370 38.460 0.351 0.000 1.147 182 Y HN 0.714 nan 8.280 nan 0.000 0.521 183 G N 3.231 111.942 108.800 -0.148 0.000 2.343 183 G HA2 -0.062 3.903 3.960 0.008 0.000 0.562 183 G HA3 -0.062 3.903 3.960 0.008 0.000 0.562 183 G C -2.922 171.698 174.900 -0.467 0.000 1.269 183 G CA -1.172 43.742 45.100 -0.311 0.000 1.011 183 G HN 0.201 nan 8.290 nan 0.000 0.498 184 P HA 0.485 nan 4.420 nan 0.000 0.211 184 P C -0.935 175.865 177.300 -0.834 0.000 1.833 184 P CA -0.022 62.658 63.100 -0.701 0.000 0.938 184 P CB -0.676 30.692 31.700 -0.554 0.000 1.808 185 F N 0.086 119.889 119.950 -0.245 0.000 2.618 185 F HA 0.608 5.139 4.527 0.008 0.000 0.332 185 F C 0.599 175.891 175.800 -0.847 0.000 1.061 185 F CA -1.317 56.414 58.000 -0.448 0.000 0.974 185 F CB 1.578 40.351 39.000 -0.378 0.000 1.310 185 F HN -0.160 nan 8.300 nan 0.000 0.491 186 V N -1.908 117.706 119.914 -0.501 0.000 3.049 186 V HA 0.549 4.674 4.120 0.008 0.000 0.309 186 V C -1.433 174.501 176.094 -0.267 0.000 1.148 186 V CA -1.196 60.813 62.300 -0.484 0.000 0.990 186 V CB 1.899 33.615 31.823 -0.177 0.000 1.039 186 V HN 0.699 nan 8.190 nan 0.000 0.430 187 D N 1.531 121.902 120.400 -0.048 0.000 2.608 187 D HA 0.474 5.119 4.640 0.008 0.000 0.224 187 D C -0.063 176.340 176.300 0.171 0.000 1.123 187 D CA 0.086 54.179 54.000 0.154 0.000 1.030 187 D CB 0.124 41.119 40.800 0.326 0.000 1.093 187 D HN 0.588 nan 8.370 nan 0.000 0.497 188 R N 0.051 120.596 120.500 0.075 0.000 2.837 188 R HA 0.284 4.628 4.340 0.008 0.000 0.271 188 R C -0.021 176.292 176.300 0.022 0.000 0.993 188 R CA -0.667 55.474 56.100 0.069 0.000 0.931 188 R CB 1.510 31.842 30.300 0.053 0.000 1.206 188 R HN 0.141 nan 8.270 nan 0.000 0.474 189 Q N 0.929 120.737 119.800 0.013 0.000 2.225 189 Q HA 0.077 4.421 4.340 0.008 0.000 0.222 189 Q C -0.447 175.557 176.000 0.006 0.000 0.887 189 Q CA -0.036 55.767 55.803 -0.000 0.000 0.958 189 Q CB 0.254 28.989 28.738 -0.005 0.000 1.058 189 Q HN 0.725 nan 8.270 nan 0.000 0.459 190 T N -2.635 111.927 114.554 0.012 0.000 2.904 190 T HA 0.531 4.885 4.350 0.008 0.000 0.290 190 T C 0.212 174.923 174.700 0.020 0.000 1.018 190 T CA -0.392 61.717 62.100 0.015 0.000 1.075 190 T CB 1.467 70.345 68.868 0.017 0.000 0.986 190 T HN 0.249 nan 8.240 nan 0.000 0.523 191 A N 3.139 125.971 122.820 0.021 0.000 2.440 191 A HA 0.502 4.827 4.320 0.008 0.000 0.251 191 A C 0.463 178.072 177.584 0.042 0.000 1.089 191 A CA -0.593 51.460 52.037 0.026 0.000 0.779 191 A CB -0.212 18.801 19.000 0.022 0.000 1.022 191 A HN 1.008 nan 8.150 nan 0.000 0.492 192 Q N 1.885 121.722 119.800 0.062 0.000 3.737 192 Q HA 0.547 4.892 4.340 0.008 0.000 0.182 192 Q C -0.441 175.651 176.000 0.152 0.000 0.855 192 Q CA -0.325 55.544 55.803 0.110 0.000 0.781 192 Q CB 0.098 28.928 28.738 0.154 0.000 1.464 192 Q HN 1.019 nan 8.270 nan 0.000 0.462 193 A N 1.661 124.549 122.820 0.114 0.000 2.409 193 A HA 0.679 5.004 4.320 0.008 0.000 0.246 193 A C 0.436 178.146 177.584 0.210 0.000 1.099 193 A CA 0.328 52.434 52.037 0.115 0.000 0.789 193 A CB 0.141 19.184 19.000 0.072 0.000 1.053 193 A HN 0.908 nan 8.150 nan 0.000 0.503 194 A N -0.124 122.810 122.820 0.190 0.000 2.322 194 A HA 0.585 4.910 4.320 0.008 0.000 0.269 194 A C 0.925 178.608 177.584 0.165 0.000 1.094 194 A CA 0.091 52.289 52.037 0.268 0.000 0.807 194 A CB -0.208 18.915 19.000 0.205 0.000 1.047 194 A HN 1.741 nan 8.150 nan 0.000 0.487 195 G N -0.059 108.835 108.800 0.157 0.000 2.683 195 G HA2 0.422 4.386 3.960 0.008 0.000 0.260 195 G HA3 0.422 4.386 3.960 0.008 0.000 0.260 195 G C 0.504 175.448 174.900 0.073 0.000 1.238 195 G CA 0.354 45.505 45.100 0.085 0.000 0.934 195 G HN 1.353 nan 8.290 nan 0.000 0.534 196 T N -0.951 113.632 114.554 0.048 0.000 2.784 196 T HA 0.238 4.593 4.350 0.008 0.000 0.291 196 T C 0.020 174.739 174.700 0.032 0.000 0.942 196 T CA -0.436 61.685 62.100 0.035 0.000 1.161 196 T CB 0.990 69.873 68.868 0.026 0.000 0.885 196 T HN 0.402 nan 8.240 nan 0.000 0.534 197 D N 2.481 122.895 120.400 0.023 0.000 2.398 197 D HA 0.555 5.200 4.640 0.008 0.000 0.247 197 D C 0.457 176.750 176.300 -0.013 0.000 1.227 197 D CA -0.016 53.987 54.000 0.005 0.000 0.980 197 D CB 1.190 41.986 40.800 -0.005 0.000 1.106 197 D HN 0.897 nan 8.370 nan 0.000 0.493 198 T N -2.734 111.795 114.554 -0.041 0.000 2.787 198 T HA 0.519 4.873 4.350 0.008 0.000 0.297 198 T C -0.651 173.962 174.700 -0.145 0.000 1.221 198 T CA -0.943 61.119 62.100 -0.064 0.000 1.006 198 T CB 1.019 69.869 68.868 -0.030 0.000 1.328 198 T HN 0.197 nan 8.240 nan 0.000 0.509 199 T N 1.602 116.001 114.554 -0.259 0.000 2.837 199 T HA 0.506 4.861 4.350 0.008 0.000 0.285 199 T C 0.326 174.808 174.700 -0.362 0.000 0.984 199 T CA -0.596 61.235 62.100 -0.449 0.000 1.049 199 T CB 0.189 68.456 68.868 -1.002 0.000 0.947 199 T HN 0.535 nan 8.240 nan 0.000 0.472 200 I N 3.768 124.179 120.570 -0.265 0.000 2.372 200 I HA 0.050 4.224 4.170 0.008 0.000 0.298 200 I C 1.703 177.743 176.117 -0.127 0.000 1.137 200 I CA -0.246 60.954 61.300 -0.166 0.000 1.314 200 I CB -0.020 37.904 38.000 -0.127 0.000 1.444 200 I HN 0.727 nan 8.210 nan 0.000 0.541 201 T N 4.952 119.477 114.554 -0.049 0.000 2.652 201 T HA -0.222 4.133 4.350 0.008 0.000 0.267 201 T C 1.856 176.582 174.700 0.044 0.000 1.039 201 T CA 1.311 63.484 62.100 0.122 0.000 1.153 201 T CB -0.135 68.892 68.868 0.266 0.000 0.863 201 T HN 0.538 nan 8.240 nan 0.000 0.428 202 L N 2.177 123.342 121.223 -0.097 0.000 2.021 202 L HA -0.179 4.166 4.340 0.008 0.000 0.215 202 L C 1.830 178.719 176.870 0.032 0.000 1.074 202 L CA 1.909 56.701 54.840 -0.081 0.000 0.760 202 L CB -0.998 40.926 42.059 -0.225 0.000 0.889 202 L HN 0.131 nan 8.230 nan 0.000 0.433 203 N N -0.936 117.778 118.700 0.023 0.000 2.188 203 N HA -0.112 4.633 4.740 0.008 0.000 0.184 203 N C 1.848 177.434 175.510 0.127 0.000 1.018 203 N CA 1.478 54.582 53.050 0.091 0.000 0.858 203 N CB -0.549 37.965 38.487 0.045 0.000 0.989 203 N HN 0.286 nan 8.380 nan 0.000 0.426 204 V N 1.143 121.103 119.914 0.076 0.000 2.515 204 V HA -0.126 3.999 4.120 0.008 0.000 0.250 204 V C 2.162 178.339 176.094 0.138 0.000 1.058 204 V CA 1.102 63.470 62.300 0.114 0.000 1.064 204 V CB -0.437 31.468 31.823 0.136 0.000 0.675 204 V HN 0.245 nan 8.190 nan 0.000 0.461 205 L N -0.065 121.214 121.223 0.094 0.000 2.023 205 L HA -0.076 4.268 4.340 0.008 0.000 0.205 205 L C 2.779 179.712 176.870 0.105 0.000 1.073 205 L CA 1.492 56.347 54.840 0.025 0.000 0.745 205 L CB -0.883 41.201 42.059 0.041 0.000 0.900 205 L HN 0.324 nan 8.230 nan 0.000 0.435 206 A N -0.556 122.390 122.820 0.211 0.000 1.948 206 A HA -0.291 4.034 4.320 0.008 0.000 0.220 206 A C 2.003 179.698 177.584 0.186 0.000 1.177 206 A CA 1.842 54.038 52.037 0.265 0.000 0.636 206 A CB -1.081 18.064 19.000 0.243 0.000 0.815 206 A HN 0.632 nan 8.150 nan 0.000 0.449 207 W N 0.543 121.805 121.300 -0.064 0.000 2.354 207 W HA -0.145 4.520 4.660 0.008 0.000 0.315 207 W C 1.854 178.197 176.519 -0.292 0.000 1.206 207 W CA 1.878 59.083 57.345 -0.233 0.000 1.290 207 W CB -0.569 28.775 29.460 -0.193 0.000 1.152 207 W HN 0.260 nan 8.180 nan 0.000 0.489 208 L N -0.636 120.423 121.223 -0.273 0.000 2.127 208 L HA -0.289 4.056 4.340 0.008 0.000 0.211 208 L C 2.331 179.017 176.870 -0.307 0.000 1.089 208 L CA 1.297 55.801 54.840 -0.559 0.000 0.757 208 L CB -1.058 40.637 42.059 -0.607 0.000 0.899 208 L HN 0.012 nan 8.230 nan 0.000 0.434 209 Y N -0.235 119.975 120.300 -0.150 0.000 2.242 209 Y HA -0.175 4.379 4.550 0.007 0.000 0.291 209 Y C 2.559 178.350 175.900 -0.182 0.000 1.137 209 Y CA 0.833 58.870 58.100 -0.105 0.000 1.181 209 Y CB -0.698 37.725 38.460 -0.062 0.000 0.989 209 Y HN 0.113 nan 8.280 nan 0.000 0.527 210 A N -0.045 122.682 122.820 -0.155 0.000 1.858 210 A HA -0.120 4.205 4.320 0.008 0.000 0.216 210 A C 2.507 179.825 177.584 -0.443 0.000 1.190 210 A CA 1.942 53.757 52.037 -0.371 0.000 0.617 210 A CB -1.378 17.155 19.000 -0.777 0.000 0.827 210 A HN 0.379 nan 8.150 nan 0.000 0.443 211 A N -0.518 121.936 122.820 -0.609 0.000 1.884 211 A HA -0.123 4.202 4.320 0.008 0.000 0.219 211 A C 2.281 179.736 177.584 -0.215 0.000 1.197 211 A CA 2.226 53.976 52.037 -0.479 0.000 0.637 211 A CB -1.244 17.421 19.000 -0.559 0.000 0.827 211 A HN 0.441 nan 8.150 nan 0.000 0.450 212 V N 0.417 120.263 119.914 -0.112 0.000 2.220 212 V HA -0.265 3.860 4.120 0.008 0.000 0.246 212 V C 2.377 178.414 176.094 -0.095 0.000 1.049 212 V CA 1.908 64.136 62.300 -0.120 0.000 1.003 212 V CB -0.665 31.116 31.823 -0.069 0.000 0.634 212 V HN 0.693 nan 8.190 nan 0.000 0.444 213 I N 0.846 121.383 120.570 -0.056 0.000 2.761 213 I HA -0.182 3.992 4.170 0.008 0.000 0.266 213 I C 1.734 177.819 176.117 -0.054 0.000 1.239 213 I CA 1.885 63.160 61.300 -0.042 0.000 1.451 213 I CB -0.768 37.220 38.000 -0.019 0.000 1.096 213 I HN 0.331 nan 8.210 nan 0.000 0.465 214 A N 0.254 123.019 122.820 -0.091 0.000 2.476 214 A HA 0.467 4.792 4.320 0.008 0.000 0.263 214 A C 1.588 179.136 177.584 -0.060 0.000 1.342 214 A CA 0.427 52.421 52.037 -0.072 0.000 0.926 214 A CB -0.992 17.940 19.000 -0.114 0.000 1.019 214 A HN 0.729 nan 8.150 nan 0.000 0.515 215 G N -0.288 108.475 108.800 -0.063 0.000 2.155 215 G HA2 -0.248 3.716 3.960 0.008 0.000 0.257 215 G HA3 -0.248 3.716 3.960 0.008 0.000 0.257 215 G C -0.134 174.723 174.900 -0.071 0.000 0.983 215 G CA 0.443 45.509 45.100 -0.057 0.000 0.676 215 G HN 0.707 nan 8.290 nan 0.000 0.528 216 D N -0.051 120.288 120.400 -0.102 0.000 2.481 216 D HA 0.564 5.209 4.640 0.008 0.000 0.246 216 D C 0.849 176.979 176.300 -0.283 0.000 1.109 216 D CA -0.904 53.031 54.000 -0.108 0.000 0.845 216 D CB 0.334 41.108 40.800 -0.042 0.000 1.160 216 D HN 0.513 nan 8.370 nan 0.000 0.534 217 R N 3.936 124.200 120.500 -0.394 0.000 2.583 217 R HA 0.179 4.524 4.340 0.008 0.000 0.329 217 R C 0.839 176.692 176.300 -0.745 0.000 1.166 217 R CA -0.763 54.824 56.100 -0.856 0.000 1.264 217 R CB -0.607 29.353 30.300 -0.567 0.000 1.324 217 R HN 0.443 nan 8.270 nan 0.000 0.684 218 W N 0.762 121.750 121.300 -0.519 0.000 2.595 218 W HA -0.036 4.627 4.660 0.005 0.000 0.257 218 W C 0.164 176.555 176.519 -0.213 0.000 1.267 218 W CA 0.141 57.328 57.345 -0.263 0.000 1.300 218 W CB -0.398 29.003 29.460 -0.097 0.000 1.120 218 W HN 0.226 nan 8.180 nan 0.000 0.618 219 F N 0.753 120.210 119.950 -0.821 0.000 2.664 219 F HA 0.366 4.897 4.527 0.006 0.000 0.296 219 F C 1.064 176.655 175.800 -0.347 0.000 1.125 219 F CA -0.811 56.683 58.000 -0.843 0.000 1.444 219 F CB -1.419 36.834 39.000 -1.245 0.000 1.114 219 F HN -0.360 nan 8.300 nan 0.000 0.576 220 L N 2.929 123.835 121.223 -0.529 0.000 2.485 220 L HA 0.075 4.419 4.340 0.008 0.000 0.275 220 L C -0.033 176.790 176.870 -0.077 0.000 1.207 220 L CA -0.028 54.671 54.840 -0.235 0.000 0.855 220 L CB 0.219 42.091 42.059 -0.312 0.000 1.114 220 L HN 0.438 nan 8.230 nan 0.000 0.485 221 N N 1.464 120.169 118.700 0.009 0.000 3.091 221 N HA 0.346 5.091 4.740 0.008 0.000 0.329 221 N C 0.264 175.833 175.510 0.099 0.000 1.430 221 N CA -0.918 52.187 53.050 0.093 0.000 0.755 221 N CB 0.756 39.351 38.487 0.180 0.000 1.626 221 N HN 0.339 nan 8.380 nan 0.000 0.614 222 R N -1.239 119.353 120.500 0.153 0.000 2.112 222 R HA 0.223 4.568 4.340 0.008 0.000 0.216 222 R C -0.118 176.175 176.300 -0.012 0.000 1.080 222 R CA 0.234 56.343 56.100 0.015 0.000 0.996 222 R CB -0.230 30.007 30.300 -0.105 0.000 0.902 222 R HN 0.445 nan 8.270 nan 0.000 0.449 223 F N 0.317 120.268 119.950 0.001 0.000 2.527 223 F HA 0.130 4.662 4.527 0.007 0.000 0.316 223 F C 0.855 176.656 175.800 0.003 0.000 1.258 223 F CA 0.697 58.701 58.000 0.006 0.000 1.314 223 F CB 0.413 39.422 39.000 0.014 0.000 1.200 223 F HN -0.174 nan 8.300 nan 0.000 0.577 224 T N -0.456 114.229 114.554 0.219 0.000 3.097 224 T HA 0.432 4.786 4.350 0.008 0.000 0.332 224 T C -0.810 173.965 174.700 0.125 0.000 1.269 224 T CA -0.527 61.645 62.100 0.120 0.000 1.076 224 T CB 1.290 70.195 68.868 0.062 0.000 1.209 224 T HN 0.876 nan 8.240 nan 0.000 0.474 225 T N 1.744 116.358 114.554 0.099 0.000 2.883 225 T HA 0.826 5.181 4.350 0.008 0.000 0.284 225 T C 0.158 174.910 174.700 0.088 0.000 1.041 225 T CA -0.034 62.131 62.100 0.108 0.000 1.007 225 T CB 1.441 70.392 68.868 0.139 0.000 1.220 225 T HN 0.954 nan 8.240 nan 0.000 0.552 226 T N 0.823 115.437 114.554 0.099 0.000 2.897 226 T HA 0.474 4.829 4.350 0.008 0.000 0.278 226 T C 1.576 176.352 174.700 0.126 0.000 0.981 226 T CA -0.932 61.221 62.100 0.089 0.000 0.973 226 T CB 0.663 69.576 68.868 0.076 0.000 1.092 226 T HN 0.498 nan 8.240 nan 0.000 0.543 227 L N 0.514 121.805 121.223 0.113 0.000 2.005 227 L HA -0.073 4.272 4.340 0.008 0.000 0.207 227 L C 2.760 179.735 176.870 0.176 0.000 1.072 227 L CA 1.800 56.732 54.840 0.154 0.000 0.744 227 L CB -0.565 41.561 42.059 0.113 0.000 0.895 227 L HN 0.803 nan 8.230 nan 0.000 0.433 228 N N 0.065 118.834 118.700 0.115 0.000 2.104 228 N HA -0.240 4.505 4.740 0.008 0.000 0.190 228 N C 1.402 176.964 175.510 0.088 0.000 1.024 228 N CA 1.810 54.914 53.050 0.090 0.000 0.853 228 N CB -0.054 38.471 38.487 0.062 0.000 1.008 228 N HN 0.214 nan 8.380 nan 0.000 0.424 229 D N -0.991 119.469 120.400 0.100 0.000 2.218 229 D HA -0.125 4.520 4.640 0.008 0.000 0.204 229 D C 1.398 177.763 176.300 0.109 0.000 0.976 229 D CA 0.543 54.596 54.000 0.089 0.000 0.853 229 D CB -0.316 40.539 40.800 0.092 0.000 0.939 229 D HN 0.377 nan 8.370 nan 0.000 0.481 230 F N 1.367 121.333 119.950 0.027 0.000 2.187 230 F HA -0.026 4.505 4.527 0.008 0.000 0.295 230 F C 1.841 177.656 175.800 0.025 0.000 1.091 230 F CA 0.871 58.882 58.000 0.018 0.000 1.308 230 F CB -0.133 38.882 39.000 0.025 0.000 1.030 230 F HN -0.173 nan 8.300 nan 0.000 0.487 231 N N 1.178 119.823 118.700 -0.091 0.000 2.084 231 N HA -0.171 4.574 4.740 0.008 0.000 0.190 231 N C 2.124 177.537 175.510 -0.162 0.000 1.030 231 N CA 1.726 54.684 53.050 -0.152 0.000 0.849 231 N CB -0.717 37.792 38.487 0.036 0.000 1.012 231 N HN 0.353 nan 8.380 nan 0.000 0.423 232 L N 0.744 121.918 121.223 -0.083 0.000 2.051 232 L HA -0.216 4.129 4.340 0.008 0.000 0.214 232 L C 2.217 179.030 176.870 -0.096 0.000 1.076 232 L CA 1.133 55.936 54.840 -0.062 0.000 0.758 232 L CB -0.536 41.507 42.059 -0.027 0.000 0.890 232 L HN 0.013 nan 8.230 nan 0.000 0.433 233 V N -0.625 119.197 119.914 -0.153 0.000 2.283 233 V HA -0.135 3.989 4.120 0.008 0.000 0.239 233 V C 2.694 178.688 176.094 -0.167 0.000 1.035 233 V CA 1.500 63.721 62.300 -0.131 0.000 1.018 233 V CB -1.020 30.710 31.823 -0.154 0.000 0.658 233 V HN 0.420 nan 8.190 nan 0.000 0.459 234 A N 0.080 122.611 122.820 -0.482 0.000 1.903 234 A HA -0.307 4.018 4.320 0.008 0.000 0.219 234 A C 2.232 179.738 177.584 -0.130 0.000 1.191 234 A CA 2.661 54.406 52.037 -0.486 0.000 0.638 234 A CB -0.705 17.775 19.000 -0.867 0.000 0.823 234 A HN 0.536 nan 8.150 nan 0.000 0.451 235 M N -1.027 118.509 119.600 -0.107 0.000 2.446 235 M HA -0.126 4.358 4.480 0.008 0.000 0.263 235 M C 1.835 178.125 176.300 -0.016 0.000 1.066 235 M CA 0.992 56.284 55.300 -0.014 0.000 1.087 235 M CB -0.243 32.345 32.600 -0.020 0.000 1.406 235 M HN 0.235 nan 8.290 nan 0.000 0.459 236 K N 0.233 120.601 120.400 -0.054 0.000 2.007 236 K HA -0.078 4.247 4.320 0.008 0.000 0.206 236 K C 1.139 177.632 176.600 -0.179 0.000 1.047 236 K CA 1.519 57.719 56.287 -0.146 0.000 0.937 236 K CB -0.594 31.762 32.500 -0.239 0.000 0.718 236 K HN 0.379 nan 8.250 nan 0.000 0.438 237 Y N 1.464 121.722 120.300 -0.071 0.000 2.487 237 Y HA -0.018 4.538 4.550 0.009 0.000 0.339 237 Y C 0.453 176.440 175.900 0.146 0.000 1.191 237 Y CA 0.012 58.105 58.100 -0.012 0.000 1.279 237 Y CB -0.853 37.532 38.460 -0.126 0.000 1.122 237 Y HN 0.263 nan 8.280 nan 0.000 0.500 238 N N -1.251 117.565 118.700 0.194 0.000 2.776 238 N HA -0.269 4.475 4.740 0.008 0.000 0.250 238 N C -1.173 174.487 175.510 0.251 0.000 1.112 238 N CA 0.345 53.502 53.050 0.178 0.000 0.733 238 N CB -1.617 36.946 38.487 0.127 0.000 1.097 238 N HN 0.275 nan 8.380 nan 0.000 0.558 239 Y N 0.720 121.034 120.300 0.024 0.000 2.376 239 Y HA 0.415 4.969 4.550 0.007 0.000 0.325 239 Y C 0.995 176.906 175.900 0.019 0.000 1.199 239 Y CA -0.730 57.381 58.100 0.018 0.000 1.206 239 Y CB 0.729 39.197 38.460 0.013 0.000 1.229 239 Y HN 0.012 nan 8.280 nan 0.000 0.480 240 E N 3.340 123.620 120.200 0.133 0.000 2.360 240 E HA 0.157 4.511 4.350 0.008 0.000 0.269 240 E C -2.404 174.299 176.600 0.172 0.000 1.022 240 E CA -1.871 54.595 56.400 0.111 0.000 0.887 240 E CB 0.336 30.070 29.700 0.057 0.000 0.990 240 E HN 0.303 nan 8.360 nan 0.000 0.426 241 P HA -0.051 nan 4.420 nan 0.000 0.262 241 P C -0.429 177.048 177.300 0.296 0.000 1.182 241 P CA -0.010 63.200 63.100 0.183 0.000 0.761 241 P CB 0.315 32.094 31.700 0.132 0.000 0.795 242 L N 4.818 126.253 121.223 0.354 0.000 2.292 242 L HA 0.484 4.829 4.340 0.008 0.000 0.284 242 L C 0.396 177.449 176.870 0.305 0.000 1.065 242 L CA 0.374 55.507 54.840 0.488 0.000 0.806 242 L CB 0.795 43.140 42.059 0.478 0.000 1.175 242 L HN 0.446 nan 8.230 nan 0.000 0.431 243 T N 0.536 115.190 114.554 0.166 0.000 2.927 243 T HA 0.298 4.653 4.350 0.008 0.000 0.286 243 T C 0.565 175.243 174.700 -0.037 0.000 1.040 243 T CA -0.479 61.591 62.100 -0.049 0.000 1.010 243 T CB 1.220 69.944 68.868 -0.241 0.000 1.177 243 T HN 0.488 nan 8.240 nan 0.000 0.546 244 Q N 0.250 120.032 119.800 -0.030 0.000 2.124 244 Q HA -0.120 4.224 4.340 0.008 0.000 0.202 244 Q C 1.703 177.693 176.000 -0.017 0.000 0.977 244 Q CA 1.916 57.718 55.803 -0.002 0.000 0.850 244 Q CB -0.904 27.834 28.738 0.001 0.000 0.901 244 Q HN 0.782 nan 8.270 nan 0.000 0.429 245 D N -0.836 119.513 120.400 -0.085 0.000 2.106 245 D HA -0.201 4.443 4.640 0.008 0.000 0.191 245 D C 1.638 177.944 176.300 0.010 0.000 0.997 245 D CA 1.418 55.375 54.000 -0.072 0.000 0.834 245 D CB -0.162 40.549 40.800 -0.148 0.000 0.956 245 D HN 0.450 nan 8.370 nan 0.000 0.448 246 H N -0.343 118.766 119.070 0.065 0.000 2.352 246 H HA -0.056 4.505 4.556 0.008 0.000 0.299 246 H C 2.424 177.789 175.328 0.062 0.000 1.097 246 H CA 0.825 56.916 56.048 0.072 0.000 1.311 246 H CB -0.679 29.134 29.762 0.085 0.000 1.377 246 H HN 0.094 nan 8.280 nan 0.000 0.504 247 V N 1.409 121.421 119.914 0.162 0.000 2.407 247 V HA -0.204 3.921 4.120 0.008 0.000 0.248 247 V C 1.986 178.123 176.094 0.072 0.000 1.055 247 V CA 1.784 64.144 62.300 0.101 0.000 1.049 247 V CB -0.329 31.533 31.823 0.066 0.000 0.662 247 V HN 0.310 nan 8.190 nan 0.000 0.455 248 D N 0.499 120.937 120.400 0.063 0.000 2.088 248 D HA -0.164 4.481 4.640 0.008 0.000 0.191 248 D C 2.090 178.418 176.300 0.046 0.000 0.992 248 D CA 1.612 55.638 54.000 0.043 0.000 0.831 248 D CB -0.397 40.426 40.800 0.039 0.000 0.973 248 D HN 0.368 nan 8.370 nan 0.000 0.447 249 I N 0.679 121.294 120.570 0.075 0.000 2.181 249 I HA -0.273 3.902 4.170 0.008 0.000 0.247 249 I C 2.030 178.178 176.117 0.051 0.000 1.081 249 I CA 0.911 62.258 61.300 0.079 0.000 1.340 249 I CB -0.329 37.749 38.000 0.130 0.000 1.036 249 I HN 0.020 nan 8.210 nan 0.000 0.417 250 L N 0.837 122.094 121.223 0.057 0.000 2.675 250 L HA 0.017 4.362 4.340 0.008 0.000 0.239 250 L C 2.303 179.120 176.870 -0.088 0.000 1.151 250 L CA 0.146 54.991 54.840 0.008 0.000 0.905 250 L CB -0.860 41.261 42.059 0.103 0.000 1.057 250 L HN 0.287 nan 8.230 nan 0.000 0.435 251 G N 1.514 110.285 108.800 -0.049 0.000 2.484 251 G HA2 -0.194 3.771 3.960 0.008 0.000 0.215 251 G HA3 -0.194 3.771 3.960 0.008 0.000 0.215 251 G C -0.627 174.207 174.900 -0.110 0.000 1.219 251 G CA 0.572 45.633 45.100 -0.066 0.000 0.791 251 G HN 0.297 nan 8.290 nan 0.000 0.550 252 P HA -0.088 nan 4.420 nan 0.000 0.216 252 P C 2.066 179.270 177.300 -0.161 0.000 1.153 252 P CA 0.792 63.833 63.100 -0.099 0.000 0.858 252 P CB -0.126 31.529 31.700 -0.074 0.000 0.789 253 L N -1.298 119.781 121.223 -0.239 0.000 2.083 253 L HA -0.163 4.181 4.340 0.008 0.000 0.209 253 L C 2.589 179.094 176.870 -0.608 0.000 1.083 253 L CA 1.497 56.092 54.840 -0.408 0.000 0.752 253 L CB -0.911 40.839 42.059 -0.516 0.000 0.899 253 L HN 0.042 nan 8.230 nan 0.000 0.433 254 S N -0.680 114.685 115.700 -0.560 0.000 2.368 254 S HA -0.188 4.287 4.470 0.008 0.000 0.225 254 S C 1.936 176.421 174.600 -0.192 0.000 1.030 254 S CA 1.152 59.118 58.200 -0.390 0.000 0.999 254 S CB -0.085 63.006 63.200 -0.181 0.000 0.844 254 S HN 0.465 nan 8.310 nan 0.000 0.459 255 A N 1.091 123.817 122.820 -0.155 0.000 1.904 255 A HA -0.160 4.165 4.320 0.008 0.000 0.207 255 A C 1.862 179.392 177.584 -0.090 0.000 1.231 255 A CA 1.792 53.772 52.037 -0.096 0.000 0.655 255 A CB -1.456 17.495 19.000 -0.080 0.000 0.875 255 A HN 0.619 nan 8.150 nan 0.000 0.478 256 Q N -1.276 118.471 119.800 -0.089 0.000 2.160 256 Q HA -0.313 4.032 4.340 0.008 0.000 0.219 256 Q C 2.071 178.040 176.000 -0.052 0.000 1.051 256 Q CA 3.092 58.855 55.803 -0.067 0.000 0.929 256 Q CB -0.888 27.811 28.738 -0.065 0.000 1.059 256 Q HN 0.917 nan 8.270 nan 0.000 0.428 257 T N -3.754 110.766 114.554 -0.057 0.000 3.148 257 T HA 0.241 4.595 4.350 0.008 0.000 0.253 257 T C 1.372 176.076 174.700 0.007 0.000 1.134 257 T CA 0.665 62.764 62.100 -0.002 0.000 1.051 257 T CB 0.287 69.211 68.868 0.093 0.000 0.959 257 T HN 0.608 nan 8.240 nan 0.000 0.525 258 G N 1.707 110.498 108.800 -0.015 0.000 2.228 258 G HA2 -0.247 3.717 3.960 0.008 0.000 0.270 258 G HA3 -0.247 3.717 3.960 0.008 0.000 0.270 258 G C 0.151 175.062 174.900 0.018 0.000 0.976 258 G CA 0.351 45.446 45.100 -0.009 0.000 0.636 258 G HN 0.618 nan 8.290 nan 0.000 0.542 259 I N 1.375 121.988 120.570 0.071 0.000 2.472 259 I HA 0.649 4.824 4.170 0.008 0.000 0.290 259 I C 0.922 177.127 176.117 0.146 0.000 1.016 259 I CA -0.616 60.757 61.300 0.123 0.000 1.348 259 I CB 0.812 38.938 38.000 0.211 0.000 1.417 259 I HN 0.308 nan 8.210 nan 0.000 0.521 260 A N 5.209 128.091 122.820 0.104 0.000 2.293 260 A HA 0.478 4.803 4.320 0.008 0.000 0.302 260 A C 1.197 178.868 177.584 0.145 0.000 1.119 260 A CA -0.570 51.520 52.037 0.089 0.000 0.823 260 A CB 0.906 19.932 19.000 0.043 0.000 1.097 260 A HN 0.598 nan 8.150 nan 0.000 0.491 261 V N 1.763 121.757 119.914 0.134 0.000 2.287 261 V HA -0.274 3.851 4.120 0.008 0.000 0.248 261 V C 2.371 178.472 176.094 0.012 0.000 1.053 261 V CA 2.380 64.762 62.300 0.136 0.000 1.027 261 V CB -1.129 30.747 31.823 0.090 0.000 0.646 261 V HN 0.801 nan 8.190 nan 0.000 0.447 262 L N -0.350 120.870 121.223 -0.004 0.000 2.131 262 L HA -0.166 4.179 4.340 0.008 0.000 0.210 262 L C 2.269 179.115 176.870 -0.039 0.000 1.092 262 L CA 1.324 56.139 54.840 -0.041 0.000 0.759 262 L CB -0.678 41.381 42.059 -0.000 0.000 0.903 262 L HN 0.340 nan 8.230 nan 0.000 0.435 263 D N -0.201 120.196 120.400 -0.005 0.000 2.077 263 D HA -0.221 4.424 4.640 0.008 0.000 0.193 263 D C 2.036 178.311 176.300 -0.042 0.000 0.989 263 D CA 1.214 55.215 54.000 0.002 0.000 0.831 263 D CB -0.140 40.672 40.800 0.020 0.000 0.979 263 D HN 0.059 nan 8.370 nan 0.000 0.449 264 M N 0.178 119.734 119.600 -0.074 0.000 2.195 264 M HA -0.163 4.322 4.480 0.008 0.000 0.260 264 M C 2.003 178.174 176.300 -0.214 0.000 1.066 264 M CA 1.208 56.389 55.300 -0.198 0.000 1.089 264 M CB -0.596 31.738 32.600 -0.443 0.000 1.377 264 M HN 0.111 nan 8.290 nan 0.000 0.411 265 C N -0.537 118.619 119.300 -0.240 0.000 2.440 265 C HA -0.027 4.438 4.460 0.008 0.000 0.278 265 C C 2.834 177.698 174.990 -0.211 0.000 1.295 265 C CA 0.921 59.674 59.018 -0.440 0.000 1.738 265 C CB -1.639 25.743 27.740 -0.597 0.000 1.987 265 C HN 0.713 nan 8.230 nan 0.000 0.492 266 A N 0.129 122.905 122.820 -0.073 0.000 1.930 266 A HA 0.087 4.412 4.320 0.008 0.000 0.217 266 A C 2.349 179.938 177.584 0.009 0.000 1.175 266 A CA 1.937 53.991 52.037 0.027 0.000 0.627 266 A CB -0.816 18.230 19.000 0.078 0.000 0.815 266 A HN 0.574 nan 8.150 nan 0.000 0.443 267 A N -0.236 122.572 122.820 -0.020 0.000 1.877 267 A HA -0.089 4.236 4.320 0.008 0.000 0.216 267 A C 2.214 179.764 177.584 -0.057 0.000 1.186 267 A CA 1.504 53.531 52.037 -0.017 0.000 0.620 267 A CB -0.662 18.348 19.000 0.017 0.000 0.822 267 A HN 0.514 nan 8.150 nan 0.000 0.443 268 L N -0.434 120.742 121.223 -0.077 0.000 2.012 268 L HA -0.243 4.102 4.340 0.008 0.000 0.210 268 L C 2.666 179.510 176.870 -0.043 0.000 1.073 268 L CA 2.392 57.193 54.840 -0.066 0.000 0.748 268 L CB -0.407 41.661 42.059 0.015 0.000 0.891 268 L HN 0.571 nan 8.230 nan 0.000 0.431 269 K N 0.122 120.570 120.400 0.080 0.000 2.089 269 K HA -0.326 3.999 4.320 0.008 0.000 0.210 269 K C 1.942 178.472 176.600 -0.116 0.000 1.048 269 K CA 2.359 58.647 56.287 0.002 0.000 0.926 269 K CB -0.188 32.371 32.500 0.100 0.000 0.714 269 K HN 0.407 nan 8.250 nan 0.000 0.448 270 E N 0.329 120.474 120.200 -0.091 0.000 2.150 270 E HA -0.157 4.197 4.350 0.008 0.000 0.193 270 E C 2.052 178.595 176.600 -0.094 0.000 0.985 270 E CA 0.860 57.199 56.400 -0.101 0.000 0.814 270 E CB 0.005 29.660 29.700 -0.075 0.000 0.752 270 E HN 0.375 nan 8.360 nan 0.000 0.466 271 L N 0.325 121.481 121.223 -0.112 0.000 2.109 271 L HA -0.122 4.223 4.340 0.008 0.000 0.207 271 L C 2.383 179.136 176.870 -0.196 0.000 1.086 271 L CA 0.577 55.354 54.840 -0.105 0.000 0.760 271 L CB -0.196 41.783 42.059 -0.133 0.000 0.910 271 L HN 0.246 nan 8.230 nan 0.000 0.437 272 L N -0.963 120.044 121.223 -0.360 0.000 2.109 272 L HA -0.178 4.167 4.340 0.008 0.000 0.207 272 L C 2.595 178.997 176.870 -0.779 0.000 1.086 272 L CA 1.205 55.607 54.840 -0.730 0.000 0.760 272 L CB -0.376 41.046 42.059 -1.061 0.000 0.910 272 L HN 0.326 nan 8.230 nan 0.000 0.437 273 Q N -0.176 119.373 119.800 -0.418 0.000 2.062 273 Q HA -0.075 4.269 4.340 0.008 0.000 0.196 273 Q C 1.074 177.040 176.000 -0.056 0.000 0.967 273 Q CA 1.085 56.803 55.803 -0.141 0.000 0.832 273 Q CB -0.005 28.693 28.738 -0.066 0.000 0.899 273 Q HN 0.387 nan 8.270 nan 0.000 0.442 274 N N 0.204 118.867 118.700 -0.061 0.000 2.322 274 N HA 0.157 4.902 4.740 0.008 0.000 0.216 274 N C -0.103 175.419 175.510 0.021 0.000 1.144 274 N CA 0.614 53.661 53.050 -0.005 0.000 0.830 274 N CB 0.617 39.112 38.487 0.013 0.000 1.034 274 N HN 0.335 nan 8.380 nan 0.000 0.484 275 G N 0.726 109.524 108.800 -0.004 0.000 2.740 275 G HA2 -0.320 3.645 3.960 0.008 0.000 0.250 275 G HA3 -0.320 3.645 3.960 0.008 0.000 0.250 275 G C 0.366 175.319 174.900 0.088 0.000 1.358 275 G CA -0.131 44.986 45.100 0.029 0.000 0.897 275 G HN 0.293 nan 8.290 nan 0.000 0.567 276 M N 0.905 120.575 119.600 0.117 0.000 2.549 276 M HA 0.195 4.679 4.480 0.008 0.000 0.273 276 M C 1.288 177.692 176.300 0.173 0.000 1.213 276 M CA 0.438 55.874 55.300 0.227 0.000 0.976 276 M CB -0.602 32.128 32.600 0.217 0.000 1.457 276 M HN 0.717 nan 8.290 nan 0.000 0.485 277 N N 0.370 119.114 118.700 0.073 0.000 2.717 277 N HA -0.256 4.489 4.740 0.008 0.000 0.248 277 N C 0.964 176.434 175.510 -0.066 0.000 1.099 277 N CA 0.369 53.394 53.050 -0.041 0.000 0.843 277 N CB -0.902 37.470 38.487 -0.192 0.000 1.155 277 N HN 0.727 nan 8.380 nan 0.000 0.580 278 G N -0.400 108.395 108.800 -0.007 0.000 2.245 278 G HA2 -0.387 3.578 3.960 0.008 0.000 0.264 278 G HA3 -0.387 3.578 3.960 0.008 0.000 0.264 278 G C 0.460 175.344 174.900 -0.027 0.000 0.985 278 G CA 0.830 45.924 45.100 -0.010 0.000 0.625 278 G HN 0.343 nan 8.290 nan 0.000 0.536 279 R N 0.652 121.095 120.500 -0.094 0.000 2.995 279 R HA 0.506 4.851 4.340 0.008 0.000 0.287 279 R C 0.760 177.115 176.300 0.092 0.000 1.168 279 R CA 1.005 57.007 56.100 -0.162 0.000 1.183 279 R CB -0.281 29.622 30.300 -0.662 0.000 1.157 279 R HN 0.737 nan 8.270 nan 0.000 0.577 280 T N -2.523 112.145 114.554 0.190 0.000 2.909 280 T HA 0.597 4.952 4.350 0.008 0.000 0.299 280 T C -0.144 174.812 174.700 0.428 0.000 1.073 280 T CA -0.837 61.437 62.100 0.290 0.000 0.999 280 T CB 1.092 70.066 68.868 0.176 0.000 1.098 280 T HN 0.379 nan 8.240 nan 0.000 0.477 281 I N 3.812 124.578 120.570 0.326 0.000 2.359 281 I HA 0.350 4.524 4.170 0.008 0.000 0.284 281 I C 0.181 176.288 176.117 -0.018 0.000 1.018 281 I CA -0.960 60.388 61.300 0.079 0.000 1.173 281 I CB 1.034 38.887 38.000 -0.246 0.000 1.326 281 I HN 0.786 nan 8.210 nan 0.000 0.462 282 L N 6.602 127.792 121.223 -0.056 0.000 3.608 282 L HA -0.285 4.060 4.340 0.008 0.000 0.422 282 L C 1.298 178.259 176.870 0.152 0.000 1.260 282 L CA 0.588 55.416 54.840 -0.020 0.000 0.889 282 L CB -1.849 40.100 42.059 -0.183 0.000 1.821 282 L HN 1.099 nan 8.230 nan 0.000 0.884 283 G N -1.130 107.758 108.800 0.147 0.000 2.328 283 G HA2 -0.404 3.560 3.960 0.008 0.000 0.256 283 G HA3 -0.404 3.560 3.960 0.008 0.000 0.256 283 G C 0.384 175.391 174.900 0.177 0.000 1.014 283 G CA 0.746 45.934 45.100 0.147 0.000 0.620 283 G HN 0.822 nan 8.290 nan 0.000 0.530 284 S N 0.767 116.626 115.700 0.265 0.000 2.548 284 S HA 0.496 4.971 4.470 0.008 0.000 0.277 284 S C 1.810 176.547 174.600 0.229 0.000 1.315 284 S CA 0.991 59.340 58.200 0.249 0.000 1.050 284 S CB 1.084 64.476 63.200 0.319 0.000 0.918 284 S HN 1.073 nan 8.310 nan 0.000 0.497 285 T N 3.299 117.938 114.554 0.142 0.000 3.088 285 T HA 0.257 4.612 4.350 0.008 0.000 0.259 285 T C 0.818 175.590 174.700 0.121 0.000 1.122 285 T CA 0.190 62.367 62.100 0.127 0.000 1.095 285 T CB -0.248 68.667 68.868 0.078 0.000 0.930 285 T HN 0.602 nan 8.240 nan 0.000 0.508 286 I N -0.132 120.488 120.570 0.083 0.000 3.264 286 I HA 0.494 4.668 4.170 0.008 0.000 0.309 286 I C -1.232 174.847 176.117 -0.063 0.000 1.099 286 I CA -2.145 59.170 61.300 0.026 0.000 0.989 286 I CB 2.305 40.289 38.000 -0.026 0.000 1.250 286 I HN -0.017 nan 8.210 nan 0.000 0.478 287 L N 3.423 124.579 121.223 -0.112 0.000 2.260 287 L HA 0.324 4.669 4.340 0.008 0.000 0.289 287 L C -0.239 176.321 176.870 -0.518 0.000 1.057 287 L CA -0.361 54.321 54.840 -0.264 0.000 0.811 287 L CB 0.587 42.643 42.059 -0.005 0.000 1.184 287 L HN 0.466 nan 8.230 nan 0.000 0.429 288 E N 3.427 122.940 120.200 -1.146 0.000 2.259 288 E HA 0.036 4.390 4.350 0.008 0.000 0.281 288 E C -0.196 176.096 176.600 -0.512 0.000 1.037 288 E CA -0.054 55.828 56.400 -0.864 0.000 0.854 288 E CB 1.402 30.409 29.700 -1.155 0.000 1.051 288 E HN 0.541 nan 8.360 nan 0.000 0.409 289 D N 2.359 122.593 120.400 -0.276 0.000 2.501 289 D HA -0.000 4.645 4.640 0.008 0.000 0.224 289 D C -0.099 176.135 176.300 -0.110 0.000 1.202 289 D CA -0.036 53.870 54.000 -0.156 0.000 0.829 289 D CB 0.168 40.847 40.800 -0.202 0.000 1.023 289 D HN 0.275 nan 8.370 nan 0.000 0.499 290 E N 0.351 120.476 120.200 -0.124 0.000 2.542 290 E HA 0.191 4.546 4.350 0.008 0.000 0.224 290 E C -0.897 175.481 176.600 -0.369 0.000 1.110 290 E CA -0.302 55.953 56.400 -0.243 0.000 1.350 290 E CB 0.140 29.631 29.700 -0.349 0.000 1.302 290 E HN 0.185 nan 8.360 nan 0.000 0.435 291 F N 0.751 120.682 119.950 -0.031 0.000 2.659 291 F HA 0.099 4.631 4.527 0.009 0.000 0.342 291 F C 0.709 176.564 175.800 0.091 0.000 1.168 291 F CA -0.965 57.079 58.000 0.073 0.000 1.003 291 F CB 1.557 40.696 39.000 0.232 0.000 1.267 291 F HN -0.167 nan 8.300 nan 0.000 0.463 292 T N 0.447 115.129 114.554 0.213 0.000 2.860 292 T HA 0.216 4.571 4.350 0.008 0.000 0.299 292 T C -1.998 172.867 174.700 0.275 0.000 1.045 292 T CA -1.599 60.617 62.100 0.193 0.000 1.071 292 T CB 1.378 70.333 68.868 0.145 0.000 0.985 292 T HN 0.234 nan 8.240 nan 0.000 0.537 293 P HA -0.037 nan 4.420 nan 0.000 0.217 293 P C 1.119 178.585 177.300 0.276 0.000 1.148 293 P CA 0.886 64.123 63.100 0.227 0.000 0.828 293 P CB -0.100 31.701 31.700 0.169 0.000 0.783 294 F N 0.471 120.496 119.950 0.125 0.000 2.113 294 F HA -0.189 4.342 4.527 0.007 0.000 0.297 294 F C 1.750 177.634 175.800 0.139 0.000 1.103 294 F CA 1.010 59.081 58.000 0.117 0.000 1.248 294 F CB -0.095 38.969 39.000 0.106 0.000 0.999 294 F HN -0.159 nan 8.300 nan 0.000 0.475 295 D N 0.322 121.003 120.400 0.468 0.000 2.092 295 D HA -0.192 4.453 4.640 0.008 0.000 0.193 295 D C 2.464 179.010 176.300 0.410 0.000 0.994 295 D CA 1.603 55.819 54.000 0.361 0.000 0.828 295 D CB -0.809 40.171 40.800 0.300 0.000 0.963 295 D HN 0.193 nan 8.370 nan 0.000 0.450 296 V N 1.123 121.304 119.914 0.445 0.000 2.252 296 V HA -0.254 3.870 4.120 0.008 0.000 0.249 296 V C 2.739 179.015 176.094 0.302 0.000 1.056 296 V CA 1.366 63.923 62.300 0.429 0.000 1.022 296 V CB -0.644 31.344 31.823 0.275 0.000 0.641 296 V HN 0.061 nan 8.190 nan 0.000 0.445 297 V N -0.229 119.818 119.914 0.221 0.000 2.546 297 V HA -0.267 3.858 4.120 0.008 0.000 0.254 297 V C 2.316 178.499 176.094 0.148 0.000 1.076 297 V CA 2.263 64.639 62.300 0.128 0.000 1.087 297 V CB -0.875 30.961 31.823 0.021 0.000 0.674 297 V HN 0.497 nan 8.190 nan 0.000 0.470 298 R N -0.845 119.791 120.500 0.227 0.000 2.334 298 R HA 0.087 4.432 4.340 0.008 0.000 0.220 298 R C 1.655 178.039 176.300 0.140 0.000 0.917 298 R CA 0.322 56.544 56.100 0.203 0.000 1.073 298 R CB 0.189 30.667 30.300 0.297 0.000 1.056 298 R HN 0.558 nan 8.270 nan 0.000 0.506 299 Q N -2.170 117.728 119.800 0.162 0.000 2.143 299 Q HA 0.144 4.489 4.340 0.008 0.000 0.242 299 Q C 0.245 176.368 176.000 0.205 0.000 0.790 299 Q CA -0.066 55.800 55.803 0.106 0.000 0.954 299 Q CB 1.520 30.194 28.738 -0.107 0.000 1.155 299 Q HN 0.294 nan 8.270 nan 0.000 0.474 300 C N -0.104 119.331 119.300 0.224 0.000 3.240 300 C HA 0.345 4.810 4.460 0.008 0.000 0.271 300 C C 0.964 176.016 174.990 0.103 0.000 1.534 300 C CA -0.254 58.868 59.018 0.174 0.000 1.796 300 C CB 0.363 28.200 27.740 0.161 0.000 2.892 300 C HN 0.206 nan 8.230 nan 0.000 0.566 301 S N 0.110 115.868 115.700 0.098 0.000 2.828 301 S HA 0.456 4.931 4.470 0.008 0.000 0.240 301 S C 0.886 175.533 174.600 0.078 0.000 0.912 301 S CA 0.763 59.009 58.200 0.077 0.000 1.100 301 S CB -0.587 62.653 63.200 0.066 0.000 1.271 301 S HN 0.835 nan 8.310 nan 0.000 0.476 302 G N 1.314 110.160 108.800 0.075 0.000 2.529 302 G HA2 -0.263 3.702 3.960 0.008 0.000 0.491 302 G HA3 -0.263 3.702 3.960 0.008 0.000 0.491 302 G C 0.126 175.066 174.900 0.068 0.000 1.387 302 G CA 0.566 45.707 45.100 0.068 0.000 0.928 302 G HN 1.207 nan 8.290 nan 0.000 0.515 303 V N 1.180 121.129 119.914 0.059 0.000 2.727 303 V HA 0.643 4.767 4.120 0.008 0.000 0.336 303 V C 0.430 176.543 176.094 0.032 0.000 1.228 303 V CA 0.837 63.169 62.300 0.053 0.000 1.270 303 V CB -0.144 31.712 31.823 0.054 0.000 1.486 303 V HN 1.367 nan 8.190 nan 0.000 0.638 304 T N -1.192 113.384 114.554 0.036 0.000 2.669 304 T HA 0.339 4.694 4.350 0.008 0.000 0.283 304 T C -1.009 173.756 174.700 0.108 0.000 1.967 304 T CA -0.343 61.766 62.100 0.015 0.000 0.941 304 T CB 0.253 69.138 68.868 0.029 0.000 2.124 304 T HN 0.021 nan 8.240 nan 0.000 0.439 305 F N 0.000 119.955 119.950 0.008 0.000 2.286 305 F HA 0.000 4.531 4.527 0.007 0.000 0.279 305 F CA 0.000 58.001 58.000 0.002 0.000 1.383 305 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574