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 3iwm_1_A 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 AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE S 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 0.000 174.638 174.600 0.064 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 G N 2.847 111.701 108.800 0.090 0.000 2.770 2 G HA2 0.230 4.210 3.960 0.034 0.000 0.686 2 G HA3 0.230 4.210 3.960 0.034 0.000 0.686 2 G C -1.439 173.599 174.900 0.229 0.000 1.180 2 G CA -0.523 44.647 45.100 0.117 0.000 0.767 2 G HN 1.278 nan 8.290 nan 0.000 0.646 3 F N 3.328 123.292 119.950 0.023 0.000 2.787 3 F HA 0.736 5.283 4.527 0.033 0.000 0.340 3 F C -0.245 175.593 175.800 0.063 0.000 1.232 3 F CA -0.864 57.157 58.000 0.036 0.000 1.051 3 F CB 1.398 40.418 39.000 0.033 0.000 1.330 3 F HN 0.620 nan 8.300 nan 0.000 0.522 4 R N 3.409 123.710 120.500 -0.332 0.000 2.837 4 R HA 0.386 4.747 4.340 0.034 0.000 0.271 4 R C -0.943 175.128 176.300 -0.382 0.000 0.993 4 R CA -1.226 54.733 56.100 -0.234 0.000 0.931 4 R CB 2.293 32.522 30.300 -0.119 0.000 1.206 4 R HN 0.593 nan 8.270 nan 0.000 0.474 5 K N 1.922 122.183 120.400 -0.231 0.000 2.363 5 K HA 0.192 4.533 4.320 0.034 0.000 0.289 5 K C -0.115 176.376 176.600 -0.182 0.000 1.063 5 K CA 0.485 56.645 56.287 -0.210 0.000 0.967 5 K CB 0.457 32.886 32.500 -0.119 0.000 0.987 5 K HN 0.277 nan 8.250 nan 0.000 0.473 6 M N 2.774 122.238 119.600 -0.225 0.000 2.227 6 M HA 0.297 4.798 4.480 0.034 0.000 0.335 6 M C -0.431 175.751 176.300 -0.196 0.000 1.053 6 M CA -0.614 54.566 55.300 -0.201 0.000 0.973 6 M CB 1.901 34.351 32.600 -0.251 0.000 1.623 6 M HN 0.577 nan 8.290 nan 0.000 0.434 7 A N 3.445 126.191 122.820 -0.123 0.000 2.306 7 A HA 0.692 5.032 4.320 0.034 0.000 0.314 7 A C -0.714 176.820 177.584 -0.084 0.000 1.164 7 A CA -0.515 51.473 52.037 -0.081 0.000 0.822 7 A CB 0.351 19.360 19.000 0.014 0.000 1.130 7 A HN 0.726 nan 8.150 nan 0.000 0.496 8 F N 1.674 121.553 119.950 -0.117 0.000 2.602 8 F HA 0.210 4.757 4.527 0.034 0.000 0.367 8 F C -1.602 174.281 175.800 0.139 0.000 1.126 8 F CA -0.608 57.369 58.000 -0.039 0.000 1.321 8 F CB 0.200 39.105 39.000 -0.158 0.000 1.094 8 F HN 0.345 nan 8.300 nan 0.000 0.594 9 P HA -0.017 nan 4.420 nan 0.000 0.260 9 P C 0.353 177.815 177.300 0.270 0.000 1.207 9 P CA 0.261 63.493 63.100 0.221 0.000 0.780 9 P CB 0.479 32.268 31.700 0.150 0.000 0.789 10 S N 2.303 118.139 115.700 0.227 0.000 2.507 10 S HA -0.101 4.390 4.470 0.034 0.000 0.235 10 S C 2.184 176.789 174.600 0.009 0.000 0.988 10 S CA 0.747 59.029 58.200 0.138 0.000 0.944 10 S CB -1.236 62.037 63.200 0.121 0.000 0.762 10 S HN 0.474 nan 8.310 nan 0.000 0.526 11 G N 3.316 112.143 108.800 0.045 0.000 2.732 11 G HA2 -0.385 3.595 3.960 0.034 0.000 0.222 11 G HA3 -0.385 3.595 3.960 0.034 0.000 0.222 11 G C 1.417 176.308 174.900 -0.015 0.000 1.203 11 G CA 1.471 46.583 45.100 0.020 0.000 0.780 11 G HN 0.669 nan 8.290 nan 0.000 0.621 12 K N -0.096 120.288 120.400 -0.025 0.000 2.103 12 K HA -0.009 4.332 4.320 0.034 0.000 0.207 12 K C 2.457 179.013 176.600 -0.074 0.000 1.048 12 K CA 1.301 57.563 56.287 -0.040 0.000 0.930 12 K CB -0.339 32.142 32.500 -0.031 0.000 0.716 12 K HN 0.310 nan 8.250 nan 0.000 0.444 13 V N 1.738 121.542 119.914 -0.183 0.000 2.788 13 V HA -0.125 4.016 4.120 0.034 0.000 0.251 13 V C 1.938 177.982 176.094 -0.082 0.000 1.068 13 V CA 1.317 63.515 62.300 -0.170 0.000 1.090 13 V CB -0.357 31.155 31.823 -0.518 0.000 0.710 13 V HN 0.279 nan 8.190 nan 0.000 0.467 14 E N 0.899 121.056 120.200 -0.072 0.000 2.058 14 E HA -0.211 4.160 4.350 0.034 0.000 0.194 14 E C 2.351 178.955 176.600 0.007 0.000 0.997 14 E CA 1.365 57.753 56.400 -0.020 0.000 0.801 14 E CB -0.583 29.116 29.700 -0.001 0.000 0.746 14 E HN 0.628 nan 8.360 nan 0.000 0.450 15 G N 0.637 109.438 108.800 0.001 0.000 2.626 15 G HA2 -0.334 3.646 3.960 0.034 0.000 0.224 15 G HA3 -0.334 3.646 3.960 0.034 0.000 0.224 15 G C 1.428 176.347 174.900 0.031 0.000 1.095 15 G CA 1.334 46.440 45.100 0.009 0.000 0.738 15 G HN 0.358 nan 8.290 nan 0.000 0.600 16 C N 0.557 119.870 119.300 0.021 0.000 2.906 16 C HA 0.467 4.948 4.460 0.034 0.000 0.274 16 C C 0.729 175.777 174.990 0.096 0.000 1.257 16 C CA -0.930 58.111 59.018 0.039 0.000 1.695 16 C CB -0.760 26.950 27.740 -0.050 0.000 1.958 16 C HN 0.245 nan 8.230 nan 0.000 0.619 17 M N 2.610 122.249 119.600 0.065 0.000 2.146 17 M HA 0.444 4.945 4.480 0.034 0.000 0.357 17 M C -0.147 176.178 176.300 0.041 0.000 1.261 17 M CA 0.345 55.663 55.300 0.031 0.000 1.106 17 M CB 0.469 33.068 32.600 -0.001 0.000 1.612 17 M HN 0.232 nan 8.290 nan 0.000 0.470 18 V N 2.521 122.433 119.914 -0.004 0.000 3.130 18 V HA 0.742 4.882 4.120 0.034 0.000 0.310 18 V C -0.946 175.101 176.094 -0.078 0.000 1.158 18 V CA -1.054 61.209 62.300 -0.062 0.000 1.029 18 V CB 2.125 33.856 31.823 -0.153 0.000 1.057 18 V HN 0.890 nan 8.190 nan 0.000 0.436 19 Q N 1.043 120.791 119.800 -0.087 0.000 2.266 19 Q HA 0.864 5.224 4.340 0.034 0.000 0.261 19 Q C -1.405 174.543 176.000 -0.086 0.000 0.985 19 Q CA -0.884 54.876 55.803 -0.072 0.000 0.873 19 Q CB 2.385 31.099 28.738 -0.041 0.000 1.306 19 Q HN 0.602 nan 8.270 nan 0.000 0.447 20 V N 1.806 121.678 119.914 -0.070 0.000 2.604 20 V HA 0.553 4.693 4.120 0.034 0.000 0.305 20 V C -0.777 175.314 176.094 -0.004 0.000 1.043 20 V CA -0.395 61.873 62.300 -0.055 0.000 0.888 20 V CB 2.266 34.037 31.823 -0.087 0.000 0.995 20 V HN 0.997 nan 8.190 nan 0.000 0.429 21 T N 2.787 117.360 114.554 0.032 0.000 2.879 21 T HA 0.215 4.586 4.350 0.034 0.000 0.290 21 T C -0.496 174.229 174.700 0.041 0.000 0.993 21 T CA -0.307 61.808 62.100 0.026 0.000 0.975 21 T CB 1.265 70.127 68.868 -0.011 0.000 0.981 21 T HN 0.615 nan 8.240 nan 0.000 0.439 22 C N 3.974 123.288 119.300 0.022 0.000 2.541 22 C HA 0.626 5.107 4.460 0.034 0.000 0.405 22 C C 1.375 176.307 174.990 -0.098 0.000 1.345 22 C CA -0.103 58.876 59.018 -0.064 0.000 1.677 22 C CB -2.012 25.719 27.740 -0.015 0.000 2.361 22 C HN 1.294 nan 8.230 nan 0.000 0.583 23 G N 2.587 111.326 108.800 -0.102 0.000 2.392 23 G HA2 -0.133 3.848 3.960 0.034 0.000 0.256 23 G HA3 -0.133 3.848 3.960 0.034 0.000 0.256 23 G C 0.464 175.334 174.900 -0.051 0.000 0.920 23 G CA 0.865 45.911 45.100 -0.090 0.000 1.316 23 G HN 0.988 nan 8.290 nan 0.000 0.416 24 T N -1.266 113.268 114.554 -0.032 0.000 10.884 24 T HA -0.232 4.138 4.350 0.034 0.000 0.356 24 T C 1.419 176.121 174.700 0.003 0.000 1.844 24 T CA 2.057 64.148 62.100 -0.015 0.000 3.067 24 T CB -1.647 67.212 68.868 -0.015 0.000 2.099 24 T HN 2.438 nan 8.240 nan 0.000 0.479 25 T N 1.481 116.043 114.554 0.013 0.000 2.869 25 T HA 0.604 4.975 4.350 0.034 0.000 0.295 25 T C -0.212 174.511 174.700 0.039 0.000 0.987 25 T CA -0.020 62.103 62.100 0.039 0.000 1.109 25 T CB 1.603 70.510 68.868 0.065 0.000 0.932 25 T HN 0.339 nan 8.240 nan 0.000 0.518 26 T N 4.227 118.809 114.554 0.046 0.000 3.008 26 T HA 0.426 4.796 4.350 0.034 0.000 0.328 26 T C 0.046 174.765 174.700 0.031 0.000 1.020 26 T CA -0.649 61.469 62.100 0.031 0.000 1.043 26 T CB 0.270 69.152 68.868 0.023 0.000 1.010 26 T HN 0.535 nan 8.240 nan 0.000 0.466 27 L N 3.079 124.302 121.223 0.000 0.000 2.472 27 L HA 0.630 4.991 4.340 0.034 0.000 0.256 27 L C 0.768 177.601 176.870 -0.061 0.000 1.111 27 L CA -1.147 53.667 54.840 -0.042 0.000 0.800 27 L CB 0.648 42.632 42.059 -0.124 0.000 1.286 27 L HN 0.625 nan 8.230 nan 0.000 0.479 28 N N -0.807 117.837 118.700 -0.093 0.000 2.404 28 N HA 0.660 5.420 4.740 0.034 0.000 0.297 28 N C -0.702 174.735 175.510 -0.122 0.000 1.163 28 N CA -0.696 52.297 53.050 -0.094 0.000 0.864 28 N CB 2.382 40.817 38.487 -0.086 0.000 1.247 28 N HN 0.635 nan 8.380 nan 0.000 0.510 29 G N -0.049 108.685 108.800 -0.110 0.000 2.730 29 G HA2 0.526 4.507 3.960 0.034 0.000 0.289 29 G HA3 0.526 4.507 3.960 0.034 0.000 0.289 29 G C -1.529 173.320 174.900 -0.085 0.000 1.341 29 G CA -0.760 44.271 45.100 -0.115 0.000 0.932 29 G HN 0.429 nan 8.290 nan 0.000 0.481 30 L N 0.779 121.962 121.223 -0.068 0.000 2.294 30 L HA 0.410 4.771 4.340 0.034 0.000 0.283 30 L C -1.199 175.701 176.870 0.050 0.000 1.015 30 L CA -0.931 53.865 54.840 -0.073 0.000 0.831 30 L CB 1.178 43.111 42.059 -0.210 0.000 1.217 30 L HN 0.609 nan 8.230 nan 0.000 0.420 31 W N 7.844 129.048 121.300 -0.160 0.000 2.311 31 W HA 0.520 5.200 4.660 0.034 0.000 0.317 31 W C -1.614 174.814 176.519 -0.153 0.000 1.065 31 W CA -1.029 56.228 57.345 -0.146 0.000 1.364 31 W CB 0.541 29.933 29.460 -0.114 0.000 1.233 31 W HN 0.228 nan 8.180 nan 0.000 0.409 32 L N 8.367 129.529 121.223 -0.101 0.000 2.404 32 L HA 0.235 4.596 4.340 0.034 0.000 0.272 32 L C 0.417 177.167 176.870 -0.201 0.000 0.980 32 L CA -0.833 53.833 54.840 -0.290 0.000 0.836 32 L CB 1.791 43.598 42.059 -0.419 0.000 1.238 32 L HN 0.407 nan 8.230 nan 0.000 0.408 33 D N 1.919 122.168 120.400 -0.252 0.000 4.072 33 D HA -0.294 4.366 4.640 0.034 0.000 0.146 33 D C 0.511 176.743 176.300 -0.114 0.000 0.777 33 D CA 2.251 56.164 54.000 -0.145 0.000 1.099 33 D CB -0.287 40.513 40.800 -0.001 0.000 0.497 33 D HN 0.933 nan 8.370 nan 0.000 0.483 34 D N 0.143 120.546 120.400 0.005 0.000 2.513 34 D HA 0.091 4.751 4.640 0.034 0.000 0.222 34 D C -0.303 176.031 176.300 0.057 0.000 1.210 34 D CA 0.085 54.145 54.000 0.100 0.000 0.825 34 D CB 0.333 41.175 40.800 0.070 0.000 1.037 34 D HN 0.185 nan 8.370 nan 0.000 0.506 35 T N 0.410 114.946 114.554 -0.031 0.000 2.895 35 T HA 0.445 4.815 4.350 0.034 0.000 0.283 35 T C -0.219 174.319 174.700 -0.271 0.000 1.014 35 T CA -0.498 61.456 62.100 -0.242 0.000 1.037 35 T CB 2.781 71.376 68.868 -0.456 0.000 1.006 35 T HN -0.140 nan 8.240 nan 0.000 0.468 36 V N 3.654 123.347 119.914 -0.368 0.000 2.325 36 V HA 0.316 4.457 4.120 0.034 0.000 0.280 36 V C -1.150 174.720 176.094 -0.372 0.000 1.016 36 V CA -0.960 61.177 62.300 -0.272 0.000 0.818 36 V CB 0.029 31.736 31.823 -0.193 0.000 1.019 36 V HN 0.801 nan 8.190 nan 0.000 0.434 37 Y N 3.597 123.841 120.300 -0.093 0.000 2.309 37 Y HA 0.601 5.173 4.550 0.037 0.000 0.327 37 Y C 0.694 176.486 175.900 -0.179 0.000 1.172 37 Y CA -0.408 57.617 58.100 -0.125 0.000 1.280 37 Y CB 1.169 39.563 38.460 -0.110 0.000 1.234 37 Y HN 0.790 nan 8.280 nan 0.000 0.512 38 C N 1.747 121.012 119.300 -0.059 0.000 3.284 38 C HA 0.580 5.061 4.460 0.034 0.000 0.338 38 C C -3.116 171.746 174.990 -0.214 0.000 1.237 38 C CA -2.524 56.395 59.018 -0.164 0.000 1.276 38 C CB 1.511 29.139 27.740 -0.187 0.000 1.601 38 C HN 0.546 nan 8.230 nan 0.000 0.494 39 P HA 0.158 nan 4.420 nan 0.000 0.265 39 P C 0.623 177.716 177.300 -0.345 0.000 1.187 39 P CA 0.265 63.051 63.100 -0.523 0.000 0.766 39 P CB 0.407 31.511 31.700 -0.992 0.000 0.820 40 R N 2.388 122.781 120.500 -0.179 0.000 2.323 40 R HA -0.084 4.276 4.340 0.034 0.000 0.198 40 R C 1.128 177.440 176.300 0.020 0.000 0.988 40 R CA 0.967 57.002 56.100 -0.107 0.000 1.041 40 R CB -0.949 29.249 30.300 -0.170 0.000 0.926 40 R HN 0.566 nan 8.270 nan 0.000 0.476 41 H N -1.411 117.713 119.070 0.089 0.000 2.548 41 H HA 0.097 4.673 4.556 0.034 0.000 0.268 41 H C 1.713 177.148 175.328 0.179 0.000 0.975 41 H CA 0.321 56.531 56.048 0.270 0.000 1.195 41 H CB -0.262 29.662 29.762 0.270 0.000 1.397 41 H HN 0.015 nan 8.280 nan 0.000 0.572 42 V N 1.932 121.866 119.914 0.033 0.000 2.453 42 V HA -0.211 3.929 4.120 0.034 0.000 0.252 42 V C 1.598 177.798 176.094 0.176 0.000 1.068 42 V CA 1.890 64.251 62.300 0.102 0.000 1.070 42 V CB -0.673 31.160 31.823 0.016 0.000 0.664 42 V HN 0.693 nan 8.190 nan 0.000 0.461 43 I N -1.643 119.059 120.570 0.220 0.000 2.528 43 I HA 0.301 4.492 4.170 0.034 0.000 0.276 43 I C 0.042 176.256 176.117 0.162 0.000 1.056 43 I CA -0.164 61.251 61.300 0.191 0.000 1.858 43 I CB -0.968 37.178 38.000 0.243 0.000 1.448 43 I HN 0.078 nan 8.210 nan 0.000 0.776 44 C N 1.132 120.515 119.300 0.139 0.000 3.236 44 C HA 0.819 5.300 4.460 0.034 0.000 0.312 44 C C 0.273 175.298 174.990 0.057 0.000 1.374 44 C CA -0.082 58.993 59.018 0.096 0.000 1.455 44 C CB 2.488 30.311 27.740 0.138 0.000 1.834 44 C HN 0.744 nan 8.230 nan 0.000 0.460 45 T N -1.030 113.540 114.554 0.026 0.000 2.900 45 T HA 0.631 5.002 4.350 0.034 0.000 0.295 45 T C 0.128 174.832 174.700 0.006 0.000 1.044 45 T CA -0.040 62.068 62.100 0.013 0.000 0.995 45 T CB 1.605 70.471 68.868 -0.003 0.000 1.072 45 T HN 1.132 nan 8.240 nan 0.000 0.473 46 A N 0.757 123.581 122.820 0.006 0.000 2.088 46 A HA 0.120 4.461 4.320 0.034 0.000 0.218 46 A C 1.471 179.050 177.584 -0.008 0.000 1.420 46 A CA 0.910 52.946 52.037 -0.001 0.000 1.371 46 A CB -1.193 17.808 19.000 0.001 0.000 0.788 46 A HN 0.987 nan 8.150 nan 0.000 0.575 47 E N -0.743 119.450 120.200 -0.012 0.000 2.367 47 E HA -0.051 4.319 4.350 0.034 0.000 0.204 47 E C 0.385 176.969 176.600 -0.028 0.000 0.840 47 E CA 0.343 56.732 56.400 -0.017 0.000 1.051 47 E CB 0.158 29.848 29.700 -0.017 0.000 1.051 47 E HN 0.485 nan 8.360 nan 0.000 0.509 48 D N 2.786 123.164 120.400 -0.037 0.000 2.347 48 D HA -0.109 4.552 4.640 0.034 0.000 0.213 48 D C 2.183 178.441 176.300 -0.069 0.000 0.985 48 D CA 0.705 54.666 54.000 -0.065 0.000 0.879 48 D CB -0.118 40.629 40.800 -0.089 0.000 0.919 48 D HN 0.350 nan 8.370 nan 0.000 0.526 49 M N 2.447 122.023 119.600 -0.039 0.000 2.609 49 M HA -0.259 4.242 4.480 0.034 0.000 0.261 49 M C 2.145 178.430 176.300 -0.026 0.000 1.061 49 M CA 1.680 56.963 55.300 -0.027 0.000 1.068 49 M CB -1.706 30.883 32.600 -0.018 0.000 1.258 49 M HN 0.134 nan 8.290 nan 0.000 0.471 50 L N 0.039 121.248 121.223 -0.023 0.000 2.151 50 L HA -0.151 4.210 4.340 0.034 0.000 0.219 50 L C 0.083 176.943 176.870 -0.017 0.000 1.083 50 L CA 2.553 57.383 54.840 -0.016 0.000 0.782 50 L CB -2.770 39.278 42.059 -0.018 0.000 0.891 50 L HN 0.932 nan 8.230 nan 0.000 0.439 51 N N -0.748 117.928 118.700 -0.039 0.000 4.405 51 N HA 0.203 4.963 4.740 0.034 0.000 0.139 51 N C -2.840 172.613 175.510 -0.095 0.000 1.356 51 N CA -0.418 52.607 53.050 -0.043 0.000 1.137 51 N CB 0.543 39.016 38.487 -0.024 0.000 1.715 51 N HN 0.191 nan 8.380 nan 0.000 0.801 52 P HA 0.246 nan 4.420 nan 0.000 0.278 52 P C -1.115 176.001 177.300 -0.307 0.000 1.258 52 P CA -0.473 62.436 63.100 -0.319 0.000 0.811 52 P CB 0.673 31.991 31.700 -0.637 0.000 1.063 53 N N 0.868 119.429 118.700 -0.232 0.000 2.527 53 N HA 0.117 4.877 4.740 0.034 0.000 0.236 53 N C 0.313 175.750 175.510 -0.122 0.000 0.999 53 N CA -0.132 52.842 53.050 -0.126 0.000 0.935 53 N CB 0.107 38.567 38.487 -0.045 0.000 1.132 53 N HN 0.313 nan 8.380 nan 0.000 0.511 54 Y N 1.674 122.006 120.300 0.053 0.000 2.153 54 Y HA -0.086 4.486 4.550 0.035 0.000 0.289 54 Y C 2.267 178.208 175.900 0.068 0.000 1.127 54 Y CA 1.016 59.158 58.100 0.070 0.000 1.131 54 Y CB 0.114 38.623 38.460 0.082 0.000 0.995 54 Y HN 0.559 nan 8.280 nan 0.000 0.505 55 E N 0.261 120.592 120.200 0.218 0.000 2.209 55 E HA -0.244 4.127 4.350 0.034 0.000 0.196 55 E C 1.180 177.844 176.600 0.107 0.000 0.993 55 E CA 1.440 57.927 56.400 0.144 0.000 0.819 55 E CB -0.010 29.753 29.700 0.105 0.000 0.745 55 E HN 0.468 nan 8.360 nan 0.000 0.477 56 D N 0.049 120.498 120.400 0.082 0.000 2.106 56 D HA -0.073 4.587 4.640 0.034 0.000 0.203 56 D C 2.133 178.467 176.300 0.057 0.000 0.977 56 D CA 0.630 54.662 54.000 0.053 0.000 0.844 56 D CB -0.228 40.586 40.800 0.023 0.000 1.002 56 D HN 0.196 nan 8.370 nan 0.000 0.461 57 L N 0.869 122.123 121.223 0.051 0.000 2.127 57 L HA -0.136 4.224 4.340 0.034 0.000 0.211 57 L C 2.464 179.388 176.870 0.090 0.000 1.089 57 L CA 0.539 55.409 54.840 0.050 0.000 0.757 57 L CB -0.189 41.888 42.059 0.030 0.000 0.899 57 L HN 0.127 nan 8.230 nan 0.000 0.434 58 L N -0.559 120.752 121.223 0.148 0.000 2.179 58 L HA -0.111 4.250 4.340 0.034 0.000 0.208 58 L C 2.140 179.124 176.870 0.190 0.000 1.096 58 L CA 1.428 56.388 54.840 0.200 0.000 0.779 58 L CB -0.058 42.143 42.059 0.237 0.000 0.922 58 L HN 0.234 nan 8.230 nan 0.000 0.443 59 I N -0.037 120.615 120.570 0.135 0.000 3.564 59 I HA -0.080 4.111 4.170 0.034 0.000 0.294 59 I C 2.247 178.417 176.117 0.088 0.000 1.289 59 I CA 0.600 61.970 61.300 0.116 0.000 1.325 59 I CB -0.391 37.658 38.000 0.082 0.000 1.039 59 I HN 0.210 nan 8.210 nan 0.000 0.474 60 R N -0.061 120.480 120.500 0.069 0.000 2.476 60 R HA 0.166 4.526 4.340 0.034 0.000 0.276 60 R C -0.045 176.258 176.300 0.005 0.000 0.941 60 R CA -0.156 55.963 56.100 0.032 0.000 1.088 60 R CB 0.377 30.687 30.300 0.016 0.000 1.216 60 R HN -0.066 nan 8.270 nan 0.000 0.533 61 K N 1.827 122.232 120.400 0.009 0.000 2.211 61 K HA 0.118 4.459 4.320 0.034 0.000 0.275 61 K C -0.161 176.386 176.600 -0.090 0.000 1.024 61 K CA -0.129 56.093 56.287 -0.108 0.000 0.887 61 K CB 1.988 34.364 32.500 -0.208 0.000 1.084 61 K HN 0.086 nan 8.250 nan 0.000 0.463 62 S N 1.435 117.060 115.700 -0.126 0.000 2.617 62 S HA -0.043 4.448 4.470 0.034 0.000 0.255 62 S C 1.125 175.654 174.600 -0.118 0.000 1.318 62 S CA 0.144 58.325 58.200 -0.032 0.000 0.978 62 S CB 0.495 63.722 63.200 0.045 0.000 0.961 62 S HN 0.646 nan 8.310 nan 0.000 0.582 63 N N -0.015 118.724 118.700 0.066 0.000 2.463 63 N HA -0.027 4.733 4.740 0.034 0.000 0.181 63 N C 0.981 176.596 175.510 0.175 0.000 1.078 63 N CA 0.934 54.066 53.050 0.137 0.000 0.902 63 N CB -0.088 38.539 38.487 0.234 0.000 0.970 63 N HN 0.761 nan 8.380 nan 0.000 0.451 64 H N -2.248 116.787 119.070 -0.059 0.000 2.567 64 H HA 0.385 4.962 4.556 0.034 0.000 0.267 64 H C 0.197 175.427 175.328 -0.164 0.000 1.148 64 H CA -0.161 55.855 56.048 -0.054 0.000 1.031 64 H CB -0.319 29.427 29.762 -0.026 0.000 1.691 64 H HN -0.083 nan 8.280 nan 0.000 0.588 65 S N 0.327 115.732 115.700 -0.491 0.000 2.595 65 S HA 0.047 4.537 4.470 0.034 0.000 0.235 65 S C 0.115 174.316 174.600 -0.666 0.000 0.974 65 S CA 0.220 58.023 58.200 -0.660 0.000 0.942 65 S CB -0.463 62.284 63.200 -0.754 0.000 0.766 65 S HN 0.326 nan 8.310 nan 0.000 0.536 66 F N 1.635 121.470 119.950 -0.192 0.000 2.361 66 F HA 0.450 4.998 4.527 0.035 0.000 0.364 66 F C -0.230 175.491 175.800 -0.131 0.000 1.117 66 F CA -1.155 56.756 58.000 -0.148 0.000 1.071 66 F CB 1.067 39.985 39.000 -0.137 0.000 1.188 66 F HN -0.041 nan 8.300 nan 0.000 0.464 67 L N 6.401 127.647 121.223 0.038 0.000 2.321 67 L HA 0.527 4.887 4.340 0.034 0.000 0.272 67 L C -0.853 175.999 176.870 -0.030 0.000 1.050 67 L CA -0.495 54.335 54.840 -0.016 0.000 0.893 67 L CB 0.311 42.340 42.059 -0.050 0.000 1.272 67 L HN 0.296 nan 8.230 nan 0.000 0.435 68 V N 5.274 125.153 119.914 -0.059 0.000 2.686 68 V HA 0.582 4.722 4.120 0.034 0.000 0.295 68 V C -0.027 175.966 176.094 -0.168 0.000 1.057 68 V CA -0.247 61.971 62.300 -0.135 0.000 1.012 68 V CB 1.407 33.107 31.823 -0.204 0.000 1.006 68 V HN 0.898 nan 8.190 nan 0.000 0.477 69 Q N 2.697 122.380 119.800 -0.196 0.000 2.479 69 Q HA 0.780 5.141 4.340 0.034 0.000 0.276 69 Q C -1.381 174.495 176.000 -0.206 0.000 0.989 69 Q CA -0.970 54.713 55.803 -0.199 0.000 0.864 69 Q CB 2.183 30.849 28.738 -0.120 0.000 1.444 69 Q HN 0.808 nan 8.270 nan 0.000 0.388 70 A N 1.289 123.978 122.820 -0.219 0.000 2.466 70 A HA 0.808 5.148 4.320 0.034 0.000 0.291 70 A C 0.729 178.279 177.584 -0.057 0.000 1.234 70 A CA 0.313 52.253 52.037 -0.161 0.000 0.752 70 A CB 0.471 19.288 19.000 -0.305 0.000 1.153 70 A HN 1.743 nan 8.150 nan 0.000 0.458 71 G N 2.844 111.631 108.800 -0.022 0.000 3.487 71 G HA2 -0.389 3.592 3.960 0.034 0.000 0.295 71 G HA3 -0.389 3.592 3.960 0.034 0.000 0.295 71 G C 0.963 175.853 174.900 -0.017 0.000 1.454 71 G CA 1.412 46.512 45.100 -0.001 0.000 1.039 71 G HN 1.333 nan 8.290 nan 0.000 0.624 72 N N -0.583 118.105 118.700 -0.020 0.000 3.170 72 N HA 0.244 5.005 4.740 0.034 0.000 0.235 72 N C 1.406 176.884 175.510 -0.053 0.000 1.037 72 N CA 2.461 55.490 53.050 -0.034 0.000 1.160 72 N CB 0.115 38.590 38.487 -0.021 0.000 1.606 72 N HN 1.968 nan 8.380 nan 0.000 0.580 73 V N 2.807 122.701 119.914 -0.032 0.000 5.411 73 V HA -0.266 3.874 4.120 0.034 0.000 0.192 73 V C -0.623 175.421 176.094 -0.083 0.000 0.723 73 V CA 0.658 62.938 62.300 -0.034 0.000 0.577 73 V CB -1.814 30.010 31.823 0.003 0.000 0.223 73 V HN 0.389 nan 8.190 nan 0.000 0.455 74 Q N 1.801 121.555 119.800 -0.076 0.000 2.326 74 Q HA 0.345 4.705 4.340 0.034 0.000 0.314 74 Q C -0.336 175.591 176.000 -0.122 0.000 1.091 74 Q CA 0.391 56.133 55.803 -0.102 0.000 0.974 74 Q CB 0.580 29.280 28.738 -0.064 0.000 1.220 74 Q HN 0.731 nan 8.270 nan 0.000 0.398 75 L N 1.921 123.041 121.223 -0.171 0.000 2.341 75 L HA 0.479 4.840 4.340 0.034 0.000 0.278 75 L C -0.078 176.731 176.870 -0.103 0.000 1.005 75 L CA -0.400 54.338 54.840 -0.170 0.000 0.818 75 L CB 1.464 43.327 42.059 -0.327 0.000 1.259 75 L HN 0.427 nan 8.230 nan 0.000 0.418 76 R N 1.067 121.536 120.500 -0.051 0.000 2.459 76 R HA 0.603 4.964 4.340 0.034 0.000 0.281 76 R C -0.898 175.400 176.300 -0.003 0.000 1.050 76 R CA -0.532 55.563 56.100 -0.009 0.000 1.055 76 R CB 1.186 31.493 30.300 0.011 0.000 1.045 76 R HN 0.472 nan 8.270 nan 0.000 0.495 77 V N 7.337 127.272 119.914 0.035 0.000 2.221 77 V HA 0.047 4.187 4.120 0.034 0.000 0.258 77 V C 1.345 177.482 176.094 0.071 0.000 1.179 77 V CA -0.159 62.166 62.300 0.041 0.000 1.022 77 V CB 0.075 31.956 31.823 0.096 0.000 1.228 77 V HN 0.822 nan 8.190 nan 0.000 0.487 78 I N 3.056 123.652 120.570 0.043 0.000 2.264 78 I HA 0.093 4.284 4.170 0.034 0.000 0.248 78 I C 1.043 177.203 176.117 0.072 0.000 1.111 78 I CA 1.848 63.177 61.300 0.049 0.000 1.382 78 I CB -0.156 37.861 38.000 0.028 0.000 1.060 78 I HN 0.557 nan 8.210 nan 0.000 0.418 79 G N -0.474 108.368 108.800 0.070 0.000 2.694 79 G HA2 0.632 4.613 3.960 0.034 0.000 0.290 79 G HA3 0.632 4.613 3.960 0.034 0.000 0.290 79 G C -1.732 173.247 174.900 0.130 0.000 1.386 79 G CA -0.119 45.033 45.100 0.087 0.000 0.872 79 G HN 0.656 nan 8.290 nan 0.000 0.475 80 H N -1.767 117.300 119.070 -0.004 0.000 3.079 80 H HA 0.743 5.320 4.556 0.034 0.000 0.356 80 H C -1.360 173.962 175.328 -0.009 0.000 1.221 80 H CA -0.452 55.571 56.048 -0.042 0.000 1.185 80 H CB 1.565 31.326 29.762 -0.001 0.000 1.882 80 H HN 1.154 nan 8.280 nan 0.000 0.543 81 S N 3.222 118.881 115.700 -0.068 0.000 2.560 81 S HA 0.293 4.784 4.470 0.034 0.000 0.283 81 S C -0.752 173.849 174.600 0.002 0.000 1.141 81 S CA -1.037 57.114 58.200 -0.080 0.000 0.902 81 S CB 1.705 64.856 63.200 -0.082 0.000 1.104 81 S HN 0.749 nan 8.310 nan 0.000 0.454 82 M N 3.386 123.004 119.600 0.030 0.000 2.108 82 M HA 0.293 4.794 4.480 0.034 0.000 0.347 82 M C -0.505 175.811 176.300 0.027 0.000 1.326 82 M CA -0.027 55.297 55.300 0.039 0.000 1.126 82 M CB 0.658 33.297 32.600 0.066 0.000 1.606 82 M HN 0.842 nan 8.290 nan 0.000 0.462 83 Q N 5.524 125.342 119.800 0.030 0.000 2.508 83 Q HA 0.178 4.538 4.340 0.034 0.000 0.247 83 Q C -0.338 175.675 176.000 0.022 0.000 1.047 83 Q CA 0.029 55.853 55.803 0.036 0.000 0.783 83 Q CB 0.545 29.324 28.738 0.069 0.000 1.172 83 Q HN 1.053 nan 8.270 nan 0.000 0.515 84 N N 1.662 120.369 118.700 0.011 0.000 3.773 84 N HA -0.254 4.507 4.740 0.034 0.000 0.227 84 N C 0.242 175.741 175.510 -0.019 0.000 0.182 84 N CA 2.430 55.479 53.050 -0.002 0.000 3.385 84 N CB -1.145 37.337 38.487 -0.009 0.000 1.230 84 N HN 0.635 nan 8.380 nan 0.000 0.280 85 C N 0.360 119.649 119.300 -0.019 0.000 4.015 85 C HA 0.495 4.976 4.460 0.034 0.000 0.323 85 C C 0.286 175.299 174.990 0.039 0.000 1.724 85 C CA -0.544 58.467 59.018 -0.011 0.000 1.828 85 C CB -0.447 27.299 27.740 0.010 0.000 3.083 85 C HN 0.286 nan 8.230 nan 0.000 0.640 86 L N 0.732 121.963 121.223 0.013 0.000 2.331 86 L HA 0.684 5.044 4.340 0.034 0.000 0.268 86 L C -0.515 176.353 176.870 -0.003 0.000 1.015 86 L CA -0.699 54.147 54.840 0.011 0.000 0.807 86 L CB 0.752 42.841 42.059 0.050 0.000 1.293 86 L HN -0.061 nan 8.230 nan 0.000 0.451 87 L N 0.209 121.409 121.223 -0.039 0.000 2.334 87 L HA 0.507 4.868 4.340 0.034 0.000 0.273 87 L C 0.896 177.717 176.870 -0.081 0.000 1.013 87 L CA -0.664 54.134 54.840 -0.069 0.000 0.816 87 L CB 2.034 43.991 42.059 -0.171 0.000 1.278 87 L HN 0.565 nan 8.230 nan 0.000 0.431 88 R N 1.469 121.915 120.500 -0.090 0.000 2.052 88 R HA 0.243 4.604 4.340 0.034 0.000 0.224 88 R C -0.212 175.915 176.300 -0.290 0.000 1.149 88 R CA 0.171 56.164 56.100 -0.178 0.000 0.962 88 R CB -0.050 30.189 30.300 -0.102 0.000 0.856 88 R HN 0.491 nan 8.270 nan 0.000 0.433 89 L N 2.687 123.776 121.223 -0.222 0.000 3.181 89 L HA -0.227 4.134 4.340 0.034 0.000 0.603 89 L C -0.824 175.933 176.870 -0.188 0.000 1.006 89 L CA 0.419 55.121 54.840 -0.231 0.000 1.280 89 L CB -0.875 40.965 42.059 -0.365 0.000 1.439 89 L HN 0.285 nan 8.230 nan 0.000 0.722 90 K N 2.854 123.191 120.400 -0.104 0.000 2.205 90 K HA 0.653 4.994 4.320 0.034 0.000 0.279 90 K C 0.252 176.828 176.600 -0.040 0.000 1.027 90 K CA -0.648 55.597 56.287 -0.070 0.000 0.932 90 K CB 2.190 34.669 32.500 -0.036 0.000 1.032 90 K HN 0.409 nan 8.250 nan 0.000 0.466 91 V N -1.448 118.458 119.914 -0.014 0.000 3.096 91 V HA 0.195 4.335 4.120 0.034 0.000 0.319 91 V C 0.684 176.798 176.094 0.034 0.000 1.103 91 V CA -0.756 61.538 62.300 -0.009 0.000 1.016 91 V CB 1.487 33.273 31.823 -0.063 0.000 1.090 91 V HN 0.840 nan 8.190 nan 0.000 0.449 92 D N 0.159 120.571 120.400 0.020 0.000 2.371 92 D HA 0.064 4.725 4.640 0.034 0.000 0.221 92 D C 0.695 177.036 176.300 0.068 0.000 0.986 92 D CA 1.176 55.197 54.000 0.034 0.000 0.899 92 D CB -0.253 40.556 40.800 0.015 0.000 0.902 92 D HN 1.027 nan 8.370 nan 0.000 0.530 93 T N -4.948 109.682 114.554 0.127 0.000 2.816 93 T HA 0.637 5.007 4.350 0.034 0.000 0.299 93 T C -0.760 174.137 174.700 0.328 0.000 1.230 93 T CA -1.011 61.207 62.100 0.195 0.000 1.007 93 T CB 1.620 70.617 68.868 0.214 0.000 1.289 93 T HN -0.147 nan 8.240 nan 0.000 0.508 94 S N 1.707 117.537 115.700 0.216 0.000 2.473 94 S HA 0.487 4.977 4.470 0.034 0.000 0.307 94 S C -0.151 174.260 174.600 -0.316 0.000 1.094 94 S CA -0.752 57.467 58.200 0.032 0.000 1.070 94 S CB 0.958 64.134 63.200 -0.041 0.000 1.019 94 S HN 0.799 nan 8.310 nan 0.000 0.480 95 N N 4.605 122.583 118.700 -1.203 0.000 2.394 95 N HA 0.006 4.766 4.740 0.034 0.000 0.277 95 N C -1.351 173.751 175.510 -0.680 0.000 1.346 95 N CA -1.426 50.577 53.050 -1.745 0.000 0.910 95 N CB 0.649 37.918 38.487 -2.030 0.000 1.201 95 N HN 0.300 nan 8.380 nan 0.000 0.488 96 P HA -0.102 nan 4.420 nan 0.000 0.234 96 P C -0.317 176.882 177.300 -0.167 0.000 1.167 96 P CA 1.086 64.072 63.100 -0.191 0.000 0.763 96 P CB 0.028 31.674 31.700 -0.090 0.000 0.835 97 K N -1.180 119.079 120.400 -0.234 0.000 2.618 97 K HA 0.257 4.598 4.320 0.034 0.000 0.207 97 K C -0.130 176.370 176.600 -0.167 0.000 1.058 97 K CA -0.393 55.804 56.287 -0.150 0.000 1.086 97 K CB -0.310 32.134 32.500 -0.093 0.000 0.827 97 K HN -0.237 nan 8.250 nan 0.000 0.481 98 T N 4.693 119.112 114.554 -0.226 0.000 2.867 98 T HA 0.098 4.469 4.350 0.034 0.000 0.297 98 T C -1.863 172.828 174.700 -0.016 0.000 0.989 98 T CA -0.605 61.405 62.100 -0.150 0.000 1.159 98 T CB 0.467 69.242 68.868 -0.155 0.000 0.928 98 T HN 0.293 nan 8.240 nan 0.000 0.538 99 P HA 0.376 nan 4.420 nan 0.000 0.287 99 P C -0.597 176.828 177.300 0.209 0.000 1.296 99 P CA -0.975 62.186 63.100 0.102 0.000 0.811 99 P CB 1.031 32.779 31.700 0.081 0.000 1.211 100 K N 0.362 120.843 120.400 0.135 0.000 2.412 100 K HA 0.190 4.530 4.320 0.034 0.000 0.281 100 K C -0.333 176.373 176.600 0.178 0.000 1.027 100 K CA 0.561 56.913 56.287 0.109 0.000 0.989 100 K CB -0.222 32.302 32.500 0.040 0.000 0.935 100 K HN 0.537 nan 8.250 nan 0.000 0.475 101 Y N -0.028 120.305 120.300 0.054 0.000 2.609 101 Y HA 0.614 5.184 4.550 0.033 0.000 0.336 101 Y C -1.281 174.697 175.900 0.130 0.000 1.129 101 Y CA -1.371 56.796 58.100 0.113 0.000 1.040 101 Y CB 1.505 40.156 38.460 0.319 0.000 1.310 101 Y HN 0.159 nan 8.280 nan 0.000 0.460 102 K N 2.034 122.626 120.400 0.320 0.000 2.532 102 K HA 0.375 4.716 4.320 0.034 0.000 0.265 102 K C -1.839 175.112 176.600 0.586 0.000 0.948 102 K CA -0.624 55.809 56.287 0.243 0.000 0.842 102 K CB 2.123 34.668 32.500 0.074 0.000 1.392 102 K HN 0.923 nan 8.250 nan 0.000 0.436 103 F N 2.093 122.108 119.950 0.108 0.000 2.753 103 F HA 0.075 4.621 4.527 0.031 0.000 0.314 103 F C 1.222 177.049 175.800 0.046 0.000 1.215 103 F CA -1.014 57.037 58.000 0.085 0.000 1.243 103 F CB 0.748 39.757 39.000 0.014 0.000 1.400 103 F HN 0.171 nan 8.300 nan 0.000 0.548 104 V N 0.691 120.726 119.914 0.201 0.000 3.178 104 V HA 0.091 4.231 4.120 0.034 0.000 0.306 104 V C 0.247 176.415 176.094 0.123 0.000 1.107 104 V CA -0.391 61.984 62.300 0.126 0.000 1.195 104 V CB 1.118 32.993 31.823 0.087 0.000 0.993 104 V HN 0.698 nan 8.190 nan 0.000 0.493 105 R N 3.358 123.936 120.500 0.131 0.000 2.477 105 R HA 0.509 4.870 4.340 0.034 0.000 0.285 105 R C -0.258 176.164 176.300 0.203 0.000 1.415 105 R CA -0.748 55.474 56.100 0.202 0.000 1.446 105 R CB 0.178 30.582 30.300 0.173 0.000 1.110 105 R HN 0.862 nan 8.270 nan 0.000 0.590 106 I N 1.674 122.342 120.570 0.164 0.000 3.331 106 I HA -0.280 3.910 4.170 0.034 0.000 0.305 106 I C -0.026 176.091 176.117 0.001 0.000 1.229 106 I CA 1.652 62.987 61.300 0.059 0.000 1.406 106 I CB 0.433 38.451 38.000 0.030 0.000 1.310 106 I HN 0.595 nan 8.210 nan 0.000 0.579 107 Q N 5.365 125.150 119.800 -0.025 0.000 2.375 107 Q HA 0.434 4.795 4.340 0.034 0.000 0.271 107 Q C -2.367 173.573 176.000 -0.099 0.000 1.074 107 Q CA -2.047 53.725 55.803 -0.053 0.000 0.808 107 Q CB 1.349 30.083 28.738 -0.006 0.000 1.327 107 Q HN 0.291 nan 8.270 nan 0.000 0.441 108 P HA -0.034 nan 4.420 nan 0.000 0.261 108 P C 0.757 177.996 177.300 -0.102 0.000 1.173 108 P CA 1.423 64.414 63.100 -0.182 0.000 0.760 108 P CB 0.265 31.822 31.700 -0.239 0.000 0.783 109 G N 1.983 110.726 108.800 -0.095 0.000 2.259 109 G HA2 -0.201 3.780 3.960 0.034 0.000 0.217 109 G HA3 -0.201 3.780 3.960 0.034 0.000 0.217 109 G C -0.083 174.783 174.900 -0.056 0.000 1.001 109 G CA -0.474 44.588 45.100 -0.063 0.000 0.627 109 G HN 0.585 nan 8.290 nan 0.000 0.501 110 Q N 2.522 122.292 119.800 -0.050 0.000 2.307 110 Q HA 0.454 4.815 4.340 0.034 0.000 0.259 110 Q C 0.756 176.720 176.000 -0.061 0.000 0.998 110 Q CA 0.398 56.189 55.803 -0.020 0.000 0.923 110 Q CB 1.006 29.759 28.738 0.024 0.000 1.196 110 Q HN 0.582 nan 8.270 nan 0.000 0.416 111 T N 0.039 114.540 114.554 -0.089 0.000 2.856 111 T HA 0.442 4.813 4.350 0.034 0.000 0.306 111 T C -0.109 174.529 174.700 -0.104 0.000 1.062 111 T CA -0.370 61.603 62.100 -0.212 0.000 1.083 111 T CB 0.226 69.012 68.868 -0.136 0.000 0.984 111 T HN 0.448 nan 8.240 nan 0.000 0.542 112 F N -1.991 117.913 119.950 -0.077 0.000 2.715 112 F HA 0.765 5.310 4.527 0.030 0.000 0.318 112 F C -0.617 175.093 175.800 -0.151 0.000 1.141 112 F CA -1.530 56.398 58.000 -0.120 0.000 0.950 112 F CB 1.036 39.966 39.000 -0.117 0.000 1.374 112 F HN 0.545 nan 8.300 nan 0.000 0.477 113 S N 0.736 116.435 115.700 -0.002 0.000 2.541 113 S HA 0.687 5.178 4.470 0.034 0.000 0.283 113 S C -0.988 173.697 174.600 0.141 0.000 1.196 113 S CA -0.651 57.477 58.200 -0.121 0.000 1.062 113 S CB 1.667 64.596 63.200 -0.452 0.000 1.009 113 S HN 0.619 nan 8.310 nan 0.000 0.502 114 V N 4.649 124.593 119.914 0.050 0.000 2.581 114 V HA 0.502 4.643 4.120 0.034 0.000 0.303 114 V C -0.643 175.422 176.094 -0.049 0.000 1.041 114 V CA -0.684 61.650 62.300 0.057 0.000 0.907 114 V CB 1.706 33.464 31.823 -0.110 0.000 0.994 114 V HN 0.788 nan 8.190 nan 0.000 0.442 115 L N 6.112 127.400 121.223 0.108 0.000 2.599 115 L HA 0.558 4.918 4.340 0.034 0.000 0.241 115 L C 0.671 177.549 176.870 0.014 0.000 1.207 115 L CA -0.572 54.308 54.840 0.067 0.000 0.987 115 L CB 0.779 42.897 42.059 0.098 0.000 1.318 115 L HN 0.830 nan 8.230 nan 0.000 0.458 116 A N 2.096 124.880 122.820 -0.060 0.000 2.573 116 A HA 0.111 4.452 4.320 0.034 0.000 0.250 116 A C -0.021 177.481 177.584 -0.136 0.000 1.049 116 A CA 0.370 52.361 52.037 -0.077 0.000 0.767 116 A CB -0.406 18.586 19.000 -0.013 0.000 0.965 116 A HN 0.697 nan 8.150 nan 0.000 0.514 117 C N 2.051 121.165 119.300 -0.309 0.000 2.634 117 C HA 0.757 5.238 4.460 0.034 0.000 0.313 117 C C -0.904 173.730 174.990 -0.592 0.000 1.198 117 C CA -0.497 58.359 59.018 -0.271 0.000 1.605 117 C CB 1.030 28.694 27.740 -0.127 0.000 2.196 117 C HN 0.780 nan 8.230 nan 0.000 0.486 118 Y N 1.413 121.733 120.300 0.033 0.000 2.373 118 Y HA 0.310 4.882 4.550 0.035 0.000 0.336 118 Y C 0.371 176.278 175.900 0.012 0.000 0.979 118 Y CA -0.746 57.369 58.100 0.024 0.000 1.080 118 Y CB 0.831 39.308 38.460 0.027 0.000 1.190 118 Y HN 0.930 nan 8.280 nan 0.000 0.446 119 N N 0.490 119.265 118.700 0.125 0.000 2.666 119 N HA -0.185 4.575 4.740 0.034 0.000 0.274 119 N C 0.839 176.367 175.510 0.031 0.000 1.043 119 N CA 1.103 54.188 53.050 0.058 0.000 0.782 119 N CB -1.441 37.080 38.487 0.058 0.000 0.912 119 N HN 1.252 nan 8.380 nan 0.000 0.556 120 G N -1.699 107.101 108.800 0.000 0.000 2.187 120 G HA2 -0.297 3.684 3.960 0.034 0.000 0.261 120 G HA3 -0.297 3.684 3.960 0.034 0.000 0.261 120 G C -0.010 174.895 174.900 0.010 0.000 1.000 120 G CA 0.605 45.698 45.100 -0.011 0.000 0.718 120 G HN 1.190 nan 8.290 nan 0.000 0.519 121 S N 0.221 115.940 115.700 0.031 0.000 2.774 121 S HA 0.643 5.134 4.470 0.034 0.000 0.297 121 S C -0.667 173.970 174.600 0.061 0.000 1.143 121 S CA -0.519 57.709 58.200 0.047 0.000 1.090 121 S CB 1.605 64.840 63.200 0.058 0.000 1.019 121 S HN 0.038 nan 8.310 nan 0.000 0.482 122 P HA -0.321 nan 4.420 nan 0.000 0.255 122 P C 0.987 178.337 177.300 0.084 0.000 0.840 122 P CA 2.669 65.799 63.100 0.049 0.000 1.096 122 P CB -0.081 31.649 31.700 0.049 0.000 0.790 123 S N -4.590 111.168 115.700 0.098 0.000 1.275 123 S HA -0.069 4.421 4.470 0.034 0.000 0.251 123 S C 0.178 174.854 174.600 0.128 0.000 0.607 123 S CA 1.530 59.812 58.200 0.136 0.000 1.040 123 S CB -2.054 61.294 63.200 0.248 0.000 1.055 123 S HN 1.008 nan 8.310 nan 0.000 0.492 124 G N 0.456 109.329 108.800 0.122 0.000 2.766 124 G HA2 0.611 4.591 3.960 0.034 0.000 0.297 124 G HA3 0.611 4.591 3.960 0.034 0.000 0.297 124 G C -1.693 173.265 174.900 0.098 0.000 1.431 124 G CA 0.316 45.496 45.100 0.134 0.000 1.042 124 G HN 1.233 nan 8.290 nan 0.000 0.542 125 V N 3.155 123.136 119.914 0.111 0.000 2.531 125 V HA 0.873 5.013 4.120 0.034 0.000 0.301 125 V C -1.113 175.051 176.094 0.116 0.000 1.034 125 V CA -0.703 61.636 62.300 0.064 0.000 0.865 125 V CB 1.022 32.915 31.823 0.117 0.000 0.995 125 V HN 1.012 nan 8.190 nan 0.000 0.424 126 Y N 3.299 123.620 120.300 0.036 0.000 2.689 126 Y HA 0.847 5.417 4.550 0.034 0.000 0.333 126 Y C -0.874 175.010 175.900 -0.026 0.000 1.190 126 Y CA -1.458 56.632 58.100 -0.017 0.000 1.063 126 Y CB 1.505 39.931 38.460 -0.056 0.000 1.294 126 Y HN 0.497 nan 8.280 nan 0.000 0.466 127 Q N 0.684 120.598 119.800 0.190 0.000 2.312 127 Q HA 0.717 5.078 4.340 0.034 0.000 0.263 127 Q C -1.809 174.176 176.000 -0.025 0.000 0.995 127 Q CA -0.254 55.552 55.803 0.004 0.000 0.853 127 Q CB 1.819 30.530 28.738 -0.044 0.000 1.300 127 Q HN 0.913 nan 8.270 nan 0.000 0.448 128 C N 2.282 121.437 119.300 -0.242 0.000 2.888 128 C HA 0.972 5.452 4.460 0.034 0.000 0.308 128 C C -0.878 173.751 174.990 -0.601 0.000 1.213 128 C CA -0.560 58.238 59.018 -0.368 0.000 1.461 128 C CB 1.618 29.105 27.740 -0.422 0.000 1.934 128 C HN 0.922 nan 8.230 nan 0.000 0.474 129 A N 2.773 125.350 122.820 -0.405 0.000 2.337 129 A HA 0.768 5.109 4.320 0.034 0.000 0.329 129 A C -0.440 176.958 177.584 -0.309 0.000 1.146 129 A CA -0.473 51.344 52.037 -0.367 0.000 0.800 129 A CB 0.839 19.717 19.000 -0.203 0.000 1.220 129 A HN 0.966 nan 8.150 nan 0.000 0.472 130 M N 4.290 123.729 119.600 -0.268 0.000 2.455 130 M HA 0.207 4.707 4.480 0.034 0.000 0.331 130 M C 0.531 176.750 176.300 -0.135 0.000 1.481 130 M CA -0.036 55.162 55.300 -0.169 0.000 1.362 130 M CB -0.441 32.062 32.600 -0.162 0.000 1.564 130 M HN 0.640 nan 8.290 nan 0.000 0.458 131 R N 4.694 125.144 120.500 -0.083 0.000 2.862 131 R HA -0.001 4.359 4.340 0.034 0.000 0.267 131 R C -1.747 174.520 176.300 -0.055 0.000 0.995 131 R CA -0.765 55.307 56.100 -0.047 0.000 1.140 131 R CB -0.770 29.533 30.300 0.004 0.000 1.031 131 R HN 0.440 nan 8.270 nan 0.000 0.459 132 P HA -0.096 nan 4.420 nan 0.000 0.223 132 P C 0.627 177.971 177.300 0.072 0.000 1.151 132 P CA 1.126 64.210 63.100 -0.027 0.000 0.787 132 P CB 0.022 31.727 31.700 0.008 0.000 0.788 133 N N -1.020 117.770 118.700 0.150 0.000 2.494 133 N HA -0.167 4.594 4.740 0.034 0.000 0.182 133 N C 0.537 176.367 175.510 0.533 0.000 1.076 133 N CA 0.770 54.005 53.050 0.308 0.000 0.908 133 N CB -1.033 37.567 38.487 0.188 0.000 0.967 133 N HN 0.272 nan 8.380 nan 0.000 0.449 134 H N -2.929 116.228 119.070 0.144 0.000 3.615 134 H HA -0.137 4.432 4.556 0.022 0.000 0.163 134 H C -0.239 175.279 175.328 0.316 0.000 0.853 134 H CA 0.821 57.004 56.048 0.225 0.000 1.227 134 H CB -2.072 27.850 29.762 0.267 0.000 0.912 134 H HN 0.552 nan 8.280 nan 0.000 0.442 135 T N 0.192 114.945 114.554 0.331 0.000 2.814 135 T HA 0.659 5.029 4.350 0.034 0.000 0.284 135 T C 0.697 175.455 174.700 0.096 0.000 0.998 135 T CA -0.263 61.948 62.100 0.184 0.000 0.935 135 T CB 2.352 71.294 68.868 0.123 0.000 1.167 135 T HN 0.398 nan 8.240 nan 0.000 0.545 136 I N -1.297 119.323 120.570 0.083 0.000 2.827 136 I HA 0.463 4.654 4.170 0.034 0.000 0.298 136 I C -1.138 175.089 176.117 0.183 0.000 1.235 136 I CA -1.153 60.180 61.300 0.055 0.000 1.021 136 I CB 2.597 40.574 38.000 -0.038 0.000 1.259 136 I HN 0.908 nan 8.210 nan 0.000 0.427 137 K N 4.940 125.424 120.400 0.140 0.000 2.363 137 K HA 0.510 4.850 4.320 0.034 0.000 0.240 137 K C 0.280 177.043 176.600 0.271 0.000 1.169 137 K CA -0.414 55.992 56.287 0.198 0.000 1.131 137 K CB 0.570 33.108 32.500 0.063 0.000 1.771 137 K HN 0.798 nan 8.250 nan 0.000 0.380 138 G N 0.475 109.606 108.800 0.550 0.000 2.532 138 G HA2 0.174 4.154 3.960 0.034 0.000 0.291 138 G HA3 0.174 4.154 3.960 0.034 0.000 0.291 138 G C -1.000 173.905 174.900 0.008 0.000 1.349 138 G CA -0.750 44.520 45.100 0.282 0.000 1.038 138 G HN 0.329 nan 8.290 nan 0.000 0.518 139 S N -0.519 114.890 115.700 -0.485 0.000 2.667 139 S HA 0.650 5.141 4.470 0.034 0.000 0.304 139 S C -1.504 172.772 174.600 -0.541 0.000 1.135 139 S CA -0.714 57.248 58.200 -0.398 0.000 1.125 139 S CB -0.370 62.531 63.200 -0.498 0.000 0.996 139 S HN 0.304 nan 8.310 nan 0.000 0.474 140 F N 4.255 124.242 119.950 0.061 0.000 2.579 140 F HA 0.519 5.066 4.527 0.034 0.000 0.325 140 F C -0.106 175.797 175.800 0.171 0.000 1.162 140 F CA -0.687 57.354 58.000 0.067 0.000 0.946 140 F CB 1.458 40.383 39.000 -0.126 0.000 1.211 140 F HN 0.334 nan 8.300 nan 0.000 0.447 141 L N 2.093 123.559 121.223 0.404 0.000 2.376 141 L HA 0.478 4.838 4.340 0.034 0.000 0.267 141 L C 0.379 177.451 176.870 0.337 0.000 1.035 141 L CA -0.972 54.044 54.840 0.294 0.000 0.800 141 L CB 0.957 43.105 42.059 0.147 0.000 1.290 141 L HN 0.522 nan 8.230 nan 0.000 0.462 142 N N 0.562 119.387 118.700 0.207 0.000 2.294 142 N HA -0.035 4.726 4.740 0.034 0.000 0.248 142 N C 0.560 176.229 175.510 0.265 0.000 1.242 142 N CA 1.389 54.548 53.050 0.181 0.000 0.848 142 N CB 0.537 39.086 38.487 0.103 0.000 1.084 142 N HN 0.860 nan 8.380 nan 0.000 0.457 143 G N 0.581 109.495 108.800 0.190 0.000 2.221 143 G HA2 -0.279 3.702 3.960 0.034 0.000 0.265 143 G HA3 -0.279 3.702 3.960 0.034 0.000 0.265 143 G C 0.704 175.710 174.900 0.177 0.000 1.041 143 G CA 0.751 45.962 45.100 0.185 0.000 0.807 143 G HN 0.709 nan 8.290 nan 0.000 0.502 144 S N -2.361 113.367 115.700 0.047 0.000 2.554 144 S HA 0.245 4.736 4.470 0.034 0.000 0.227 144 S C 1.344 175.797 174.600 -0.245 0.000 1.050 144 S CA 0.554 58.610 58.200 -0.239 0.000 0.927 144 S CB 0.200 63.266 63.200 -0.223 0.000 0.859 144 S HN 0.934 nan 8.310 nan 0.000 0.494 145 C N 2.919 122.099 119.300 -0.200 0.000 2.431 145 C HA 0.460 4.940 4.460 0.034 0.000 0.397 145 C C 2.012 176.880 174.990 -0.202 0.000 1.436 145 C CA 1.001 59.907 59.018 -0.186 0.000 1.596 145 C CB -1.023 26.755 27.740 0.064 0.000 2.550 145 C HN 1.087 nan 8.230 nan 0.000 0.596 146 G N 2.654 111.310 108.800 -0.241 0.000 2.234 146 G HA2 -0.230 3.750 3.960 0.034 0.000 0.235 146 G HA3 -0.230 3.750 3.960 0.034 0.000 0.235 146 G C 0.348 175.153 174.900 -0.158 0.000 0.997 146 G CA 0.236 45.198 45.100 -0.231 0.000 0.623 146 G HN 0.834 nan 8.290 nan 0.000 0.514 147 S N 0.113 115.743 115.700 -0.118 0.000 2.558 147 S HA 0.419 4.910 4.470 0.034 0.000 0.287 147 S C 0.774 175.398 174.600 0.039 0.000 1.321 147 S CA 0.461 58.655 58.200 -0.010 0.000 1.048 147 S CB 1.239 64.523 63.200 0.139 0.000 0.844 147 S HN 1.667 nan 8.310 nan 0.000 0.512 148 V N 0.430 120.396 119.914 0.086 0.000 3.103 148 V HA 1.053 5.194 4.120 0.034 0.000 0.318 148 V C 0.230 176.517 176.094 0.322 0.000 1.114 148 V CA -0.743 61.635 62.300 0.129 0.000 1.020 148 V CB 1.678 33.520 31.823 0.031 0.000 1.085 148 V HN 0.859 nan 8.190 nan 0.000 0.446 149 G N 1.112 110.108 108.800 0.326 0.000 2.566 149 G HA2 0.814 4.795 3.960 0.034 0.000 0.311 149 G HA3 0.814 4.795 3.960 0.034 0.000 0.311 149 G C -1.317 173.741 174.900 0.263 0.000 1.322 149 G CA -0.631 44.655 45.100 0.309 0.000 0.969 149 G HN 1.502 nan 8.290 nan 0.000 0.490 150 F N -0.052 119.923 119.950 0.041 0.000 2.662 150 F HA 0.707 5.255 4.527 0.034 0.000 0.312 150 F C -1.081 174.630 175.800 -0.148 0.000 1.113 150 F CA -1.504 56.422 58.000 -0.122 0.000 0.951 150 F CB 1.866 40.703 39.000 -0.272 0.000 1.344 150 F HN 0.323 nan 8.300 nan 0.000 0.462 151 N N 1.512 119.968 118.700 -0.407 0.000 2.238 151 N HA 0.558 5.319 4.740 0.034 0.000 0.302 151 N C -1.506 173.539 175.510 -0.775 0.000 1.072 151 N CA -0.484 52.103 53.050 -0.771 0.000 0.792 151 N CB 2.911 41.156 38.487 -0.404 0.000 1.425 151 N HN 0.630 nan 8.380 nan 0.000 0.478 152 I N 0.793 120.496 120.570 -1.446 0.000 2.385 152 I HA 0.206 4.396 4.170 0.034 0.000 0.294 152 I C -0.190 175.694 176.117 -0.388 0.000 0.988 152 I CA -0.330 60.569 61.300 -0.669 0.000 1.265 152 I CB 1.240 39.036 38.000 -0.340 0.000 1.388 152 I HN 0.309 nan 8.210 nan 0.000 0.480 153 D N 6.274 126.582 120.400 -0.152 0.000 2.517 153 D HA 0.270 4.931 4.640 0.034 0.000 0.263 153 D C -0.384 175.982 176.300 0.110 0.000 1.233 153 D CA -0.147 53.832 54.000 -0.034 0.000 0.849 153 D CB 0.259 41.050 40.800 -0.015 0.000 1.261 153 D HN 0.424 nan 8.370 nan 0.000 0.516 154 Y N 0.383 120.696 120.300 0.021 0.000 2.896 154 Y HA -0.440 4.130 4.550 0.032 0.000 0.462 154 Y C 1.701 177.611 175.900 0.017 0.000 1.200 154 Y CA 1.360 59.476 58.100 0.026 0.000 2.460 154 Y CB -0.778 37.691 38.460 0.015 0.000 1.236 154 Y HN 0.367 nan 8.280 nan 0.000 0.637 155 D N -0.306 120.216 120.400 0.204 0.000 2.384 155 D HA -0.054 4.607 4.640 0.034 0.000 0.222 155 D C 0.506 176.843 176.300 0.063 0.000 0.976 155 D CA 1.195 55.258 54.000 0.105 0.000 0.915 155 D CB -0.784 40.067 40.800 0.085 0.000 0.896 155 D HN 0.498 nan 8.370 nan 0.000 0.523 156 C N 0.873 120.207 119.300 0.056 0.000 2.329 156 C HA 0.569 5.050 4.460 0.034 0.000 0.329 156 C C 0.029 175.002 174.990 -0.028 0.000 1.275 156 C CA -0.829 58.201 59.018 0.021 0.000 1.726 156 C CB 0.494 28.244 27.740 0.016 0.000 2.291 156 C HN 0.085 nan 8.230 nan 0.000 0.514 157 V N 6.987 126.873 119.914 -0.047 0.000 2.427 157 V HA 0.308 4.448 4.120 0.034 0.000 0.268 157 V C 0.734 176.688 176.094 -0.233 0.000 1.046 157 V CA 0.335 62.522 62.300 -0.188 0.000 0.970 157 V CB 1.036 32.673 31.823 -0.309 0.000 1.001 157 V HN 0.999 nan 8.190 nan 0.000 0.476 158 S N 6.059 121.621 115.700 -0.230 0.000 2.488 158 S HA 0.547 5.037 4.470 0.034 0.000 0.310 158 S C -0.624 173.900 174.600 -0.127 0.000 1.093 158 S CA -0.605 57.532 58.200 -0.106 0.000 1.129 158 S CB -0.172 63.004 63.200 -0.040 0.000 0.989 158 S HN 0.317 nan 8.310 nan 0.000 0.479 159 F N 2.399 122.419 119.950 0.117 0.000 2.538 159 F HA 0.274 4.820 4.527 0.032 0.000 0.371 159 F C 1.700 177.438 175.800 -0.102 0.000 1.087 159 F CA -0.849 57.146 58.000 -0.008 0.000 1.250 159 F CB 0.546 39.462 39.000 -0.140 0.000 1.110 159 F HN 0.866 nan 8.300 nan 0.000 0.570 160 C N 1.567 120.883 119.300 0.026 0.000 3.757 160 C HA 0.442 4.923 4.460 0.034 0.000 0.358 160 C C -0.496 174.491 174.990 -0.005 0.000 1.484 160 C CA -0.750 58.253 59.018 -0.026 0.000 1.862 160 C CB -1.094 26.602 27.740 -0.073 0.000 2.654 160 C HN 0.735 nan 8.230 nan 0.000 0.699 161 Y N 1.135 121.271 120.300 -0.275 0.000 2.480 161 Y HA 0.654 5.223 4.550 0.031 0.000 0.329 161 Y C -1.207 174.572 175.900 -0.202 0.000 1.127 161 Y CA -0.941 57.004 58.100 -0.259 0.000 1.037 161 Y CB 1.378 39.527 38.460 -0.518 0.000 1.320 161 Y HN 0.340 nan 8.280 nan 0.000 0.446 162 M N 5.920 124.975 119.600 -0.909 0.000 2.501 162 M HA 0.400 4.900 4.480 0.034 0.000 0.293 162 M C -2.168 173.604 176.300 -0.878 0.000 1.192 162 M CA -0.695 54.200 55.300 -0.674 0.000 0.886 162 M CB 1.655 34.006 32.600 -0.415 0.000 1.710 162 M HN 0.883 nan 8.290 nan 0.000 0.457 163 H N 3.595 122.303 119.070 -0.604 0.000 2.552 163 H HA 0.390 4.968 4.556 0.036 0.000 0.311 163 H C -0.546 174.602 175.328 -0.300 0.000 1.071 163 H CA 0.428 56.181 56.048 -0.492 0.000 1.307 163 H CB 0.622 30.082 29.762 -0.502 0.000 1.416 163 H HN 0.850 nan 8.280 nan 0.000 0.464 164 H N 3.979 123.009 119.070 -0.066 0.000 2.336 164 H HA 0.086 4.664 4.556 0.037 0.000 0.307 164 H C 0.998 176.514 175.328 0.313 0.000 1.056 164 H CA 0.368 56.508 56.048 0.154 0.000 1.471 164 H CB 1.102 30.906 29.762 0.070 0.000 1.502 164 H HN 0.542 nan 8.280 nan 0.000 0.630 165 M N 0.529 120.347 119.600 0.362 0.000 2.812 165 M HA 0.459 4.959 4.480 0.034 0.000 0.285 165 M C -1.373 175.085 176.300 0.265 0.000 1.216 165 M CA -0.709 54.771 55.300 0.300 0.000 0.749 165 M CB 3.293 36.049 32.600 0.260 0.000 1.756 165 M HN 0.058 nan 8.290 nan 0.000 0.439 166 E N 1.410 121.725 120.200 0.193 0.000 2.274 166 E HA 0.503 4.874 4.350 0.034 0.000 0.269 166 E C -1.841 174.771 176.600 0.021 0.000 0.891 166 E CA -0.712 55.766 56.400 0.130 0.000 0.784 166 E CB 1.935 31.770 29.700 0.225 0.000 1.225 166 E HN 0.790 nan 8.360 nan 0.000 0.412 167 L N 5.390 126.576 121.223 -0.062 0.000 2.452 167 L HA 0.234 4.594 4.340 0.034 0.000 0.267 167 L C -1.195 175.663 176.870 -0.020 0.000 1.188 167 L CA -1.621 53.195 54.840 -0.039 0.000 0.821 167 L CB 0.340 42.366 42.059 -0.056 0.000 1.102 167 L HN 0.607 nan 8.230 nan 0.000 0.470 168 P HA -0.146 nan 4.420 nan 0.000 0.218 168 P C 1.365 178.665 177.300 0.001 0.000 1.148 168 P CA 1.285 64.392 63.100 0.012 0.000 0.822 168 P CB -0.028 31.686 31.700 0.023 0.000 0.784 169 T N -0.945 113.608 114.554 -0.001 0.000 2.649 169 T HA -0.119 4.252 4.350 0.034 0.000 0.268 169 T C 1.745 176.427 174.700 -0.029 0.000 1.036 169 T CA 2.389 64.485 62.100 -0.007 0.000 1.157 169 T CB -1.017 67.850 68.868 -0.001 0.000 0.861 169 T HN 0.417 nan 8.240 nan 0.000 0.445 170 G N 0.046 108.806 108.800 -0.067 0.000 2.227 170 G HA2 -0.118 3.862 3.960 0.034 0.000 0.168 170 G HA3 -0.118 3.862 3.960 0.034 0.000 0.168 170 G C 0.383 175.127 174.900 -0.259 0.000 1.006 170 G CA 0.155 45.193 45.100 -0.104 0.000 0.684 170 G HN 0.899 nan 8.290 nan 0.000 0.489 171 V N -1.542 118.222 119.914 -0.250 0.000 3.781 171 V HA 0.927 5.068 4.120 0.034 0.000 0.271 171 V C 0.277 176.003 176.094 -0.614 0.000 0.951 171 V CA -0.310 61.795 62.300 -0.326 0.000 0.896 171 V CB 0.846 32.614 31.823 -0.091 0.000 1.224 171 V HN 0.436 nan 8.190 nan 0.000 0.403 172 H N -0.919 118.181 119.070 0.049 0.000 2.974 172 H HA 0.837 5.413 4.556 0.033 0.000 0.366 172 H C -0.060 175.198 175.328 -0.116 0.000 1.155 172 H CA 0.215 56.263 56.048 0.001 0.000 1.186 172 H CB 1.672 31.488 29.762 0.091 0.000 1.799 172 H HN 1.086 nan 8.280 nan 0.000 0.541 173 A N 1.591 124.366 122.820 -0.075 0.000 2.452 173 A HA 0.986 5.327 4.320 0.034 0.000 0.285 173 A C 0.229 177.762 177.584 -0.085 0.000 1.209 173 A CA -0.174 51.805 52.037 -0.097 0.000 0.940 173 A CB 0.978 19.845 19.000 -0.222 0.000 1.440 173 A HN 1.023 nan 8.150 nan 0.000 0.480 174 G N -2.198 106.455 108.800 -0.246 0.000 2.315 174 G HA2 0.582 4.563 3.960 0.034 0.000 0.294 174 G HA3 0.582 4.563 3.960 0.034 0.000 0.294 174 G C -0.646 173.636 174.900 -1.030 0.000 1.300 174 G CA 0.298 44.998 45.100 -0.666 0.000 0.843 174 G HN 1.712 nan 8.290 nan 0.000 0.527 175 T N -1.607 112.314 114.554 -1.056 0.000 2.924 175 T HA 0.665 5.036 4.350 0.034 0.000 0.291 175 T C -0.134 174.086 174.700 -0.800 0.000 1.045 175 T CA 0.097 61.629 62.100 -0.947 0.000 1.015 175 T CB 1.933 70.284 68.868 -0.861 0.000 1.103 175 T HN 0.998 nan 8.240 nan 0.000 0.496 176 D N 0.821 120.684 120.400 -0.896 0.000 2.372 176 D HA 0.033 4.693 4.640 0.034 0.000 0.243 176 D C 0.961 176.981 176.300 -0.466 0.000 1.297 176 D CA -0.939 52.697 54.000 -0.607 0.000 0.958 176 D CB 0.240 40.739 40.800 -0.502 0.000 1.114 176 D HN 0.305 nan 8.370 nan 0.000 0.496 177 L N -0.456 120.481 121.223 -0.477 0.000 2.645 177 L HA 0.067 4.427 4.340 0.034 0.000 0.235 177 L C 0.691 177.294 176.870 -0.445 0.000 1.150 177 L CA 0.988 55.391 54.840 -0.729 0.000 0.911 177 L CB -1.208 39.900 42.059 -1.585 0.000 1.077 177 L HN 0.536 nan 8.230 nan 0.000 0.438 178 E N -0.959 119.118 120.200 -0.205 0.000 2.869 178 E HA 0.229 4.599 4.350 0.034 0.000 0.207 178 E C 1.132 177.682 176.600 -0.082 0.000 0.986 178 E CA 0.313 56.682 56.400 -0.051 0.000 1.131 178 E CB 0.550 30.276 29.700 0.043 0.000 1.098 178 E HN 0.401 nan 8.360 nan 0.000 0.459 179 G N 2.113 110.824 108.800 -0.148 0.000 2.184 179 G HA2 -0.320 3.661 3.960 0.034 0.000 0.264 179 G HA3 -0.320 3.661 3.960 0.034 0.000 0.264 179 G C 0.254 175.076 174.900 -0.130 0.000 0.975 179 G CA 0.204 45.232 45.100 -0.120 0.000 0.642 179 G HN 0.176 nan 8.290 nan 0.000 0.536 180 K N 0.219 120.519 120.400 -0.166 0.000 2.276 180 K HA 0.456 4.797 4.320 0.034 0.000 0.285 180 K C -0.055 176.420 176.600 -0.209 0.000 1.062 180 K CA -0.757 55.457 56.287 -0.121 0.000 0.918 180 K CB 0.716 33.160 32.500 -0.093 0.000 1.055 180 K HN 0.075 nan 8.250 nan 0.000 0.477 181 F N 1.949 121.768 119.950 -0.218 0.000 2.602 181 F HA -0.069 4.476 4.527 0.030 0.000 0.367 181 F C 0.539 176.314 175.800 -0.042 0.000 1.126 181 F CA 0.474 58.380 58.000 -0.156 0.000 1.321 181 F CB 0.250 39.233 39.000 -0.028 0.000 1.094 181 F HN 0.421 nan 8.300 nan 0.000 0.594 182 Y N 3.299 123.711 120.300 0.187 0.000 2.613 182 Y HA 0.423 4.988 4.550 0.026 0.000 0.354 182 Y C 0.859 177.060 175.900 0.501 0.000 1.063 182 Y CA 0.408 58.686 58.100 0.296 0.000 1.384 182 Y CB -0.072 38.541 38.460 0.254 0.000 1.199 182 Y HN 0.809 nan 8.280 nan 0.000 0.517 183 G N 3.494 112.608 108.800 0.525 0.000 2.306 183 G HA2 -0.168 3.813 3.960 0.034 0.000 0.262 183 G HA3 -0.168 3.813 3.960 0.034 0.000 0.262 183 G C -2.285 172.538 174.900 -0.129 0.000 1.263 183 G CA -0.525 44.669 45.100 0.158 0.000 1.088 183 G HN 0.354 nan 8.290 nan 0.000 0.489 184 P HA 0.248 nan 4.420 nan 0.000 0.234 184 P C 0.760 177.847 177.300 -0.356 0.000 1.175 184 P CA 0.314 63.143 63.100 -0.451 0.000 0.801 184 P CB -0.005 31.359 31.700 -0.560 0.000 0.891 185 F N 1.323 121.257 119.950 -0.027 0.000 2.535 185 F HA 0.210 4.759 4.527 0.037 0.000 0.332 185 F C 1.190 176.670 175.800 -0.533 0.000 1.208 185 F CA -0.580 57.324 58.000 -0.160 0.000 1.330 185 F CB -0.322 38.670 39.000 -0.013 0.000 1.167 185 F HN -0.258 nan 8.300 nan 0.000 0.597 186 V N -1.580 118.123 119.914 -0.351 0.000 2.962 186 V HA 0.369 4.510 4.120 0.034 0.000 0.313 186 V C -1.022 174.815 176.094 -0.429 0.000 1.099 186 V CA -1.325 60.641 62.300 -0.557 0.000 0.971 186 V CB 1.907 33.598 31.823 -0.220 0.000 1.028 186 V HN 0.699 nan 8.190 nan 0.000 0.430 187 D N 2.523 122.721 120.400 -0.336 0.000 2.545 187 D HA 0.271 4.932 4.640 0.034 0.000 0.227 187 D C 0.122 176.539 176.300 0.195 0.000 1.150 187 D CA -0.196 53.849 54.000 0.075 0.000 1.046 187 D CB -0.220 40.773 40.800 0.321 0.000 1.098 187 D HN 0.814 nan 8.370 nan 0.000 0.502 188 R N 0.159 120.722 120.500 0.105 0.000 2.604 188 R HA 0.252 4.613 4.340 0.034 0.000 0.270 188 R C -0.045 176.288 176.300 0.056 0.000 1.052 188 R CA -0.852 55.301 56.100 0.088 0.000 0.902 188 R CB 0.722 31.058 30.300 0.060 0.000 1.233 188 R HN -0.091 nan 8.270 nan 0.000 0.455 189 Q N 0.926 120.749 119.800 0.039 0.000 2.362 189 Q HA -0.014 4.347 4.340 0.034 0.000 0.215 189 Q C 0.048 176.065 176.000 0.028 0.000 0.944 189 Q CA 0.461 56.283 55.803 0.032 0.000 0.964 189 Q CB 0.216 28.965 28.738 0.018 0.000 0.998 189 Q HN 0.576 nan 8.270 nan 0.000 0.488 190 T N -0.294 114.278 114.554 0.030 0.000 2.723 190 T HA 0.380 4.750 4.350 0.034 0.000 0.297 190 T C 0.273 174.994 174.700 0.036 0.000 0.925 190 T CA -0.482 61.634 62.100 0.026 0.000 1.030 190 T CB 0.512 69.391 68.868 0.019 0.000 0.905 190 T HN 0.271 nan 8.240 nan 0.000 0.502 191 A N 6.628 129.469 122.820 0.034 0.000 2.666 191 A HA 0.137 4.478 4.320 0.034 0.000 0.289 191 A C 1.026 178.644 177.584 0.055 0.000 1.478 191 A CA 0.022 52.085 52.037 0.043 0.000 1.079 191 A CB -0.629 18.391 19.000 0.034 0.000 1.015 191 A HN 0.910 nan 8.150 nan 0.000 0.582 192 Q N 0.870 120.720 119.800 0.084 0.000 2.318 192 Q HA 0.755 5.116 4.340 0.034 0.000 0.222 192 Q C -0.122 175.964 176.000 0.144 0.000 1.003 192 Q CA -0.195 55.681 55.803 0.122 0.000 0.936 192 Q CB 1.069 29.927 28.738 0.201 0.000 1.204 192 Q HN 0.856 nan 8.270 nan 0.000 0.524 193 A N -0.149 122.771 122.820 0.166 0.000 2.594 193 A HA 0.741 5.082 4.320 0.034 0.000 0.291 193 A C -1.481 176.240 177.584 0.229 0.000 1.105 193 A CA -0.457 51.680 52.037 0.166 0.000 0.694 193 A CB 1.621 20.676 19.000 0.092 0.000 1.291 193 A HN 0.860 nan 8.150 nan 0.000 0.410 194 A N 0.452 123.413 122.820 0.235 0.000 2.327 194 A HA 0.664 5.005 4.320 0.034 0.000 0.283 194 A C 0.947 178.616 177.584 0.142 0.000 1.127 194 A CA 0.208 52.419 52.037 0.290 0.000 0.810 194 A CB -0.015 19.155 19.000 0.283 0.000 1.066 194 A HN 2.258 nan 8.150 nan 0.000 0.492 195 G N 0.989 109.847 108.800 0.097 0.000 2.939 195 G HA2 0.343 4.324 3.960 0.034 0.000 0.257 195 G HA3 0.343 4.324 3.960 0.034 0.000 0.257 195 G C 0.324 175.265 174.900 0.068 0.000 1.259 195 G CA 0.530 45.660 45.100 0.051 0.000 0.928 195 G HN 0.928 nan 8.290 nan 0.000 0.615 196 T N -0.259 114.324 114.554 0.048 0.000 2.913 196 T HA 0.296 4.666 4.350 0.034 0.000 0.287 196 T C 0.725 175.455 174.700 0.051 0.000 1.008 196 T CA -0.317 61.809 62.100 0.044 0.000 1.067 196 T CB 1.874 70.759 68.868 0.029 0.000 0.996 196 T HN 0.494 nan 8.240 nan 0.000 0.513 197 D N 1.206 121.632 120.400 0.042 0.000 2.089 197 D HA 0.117 4.777 4.640 0.034 0.000 0.246 197 D C 0.501 176.819 176.300 0.030 0.000 1.015 197 D CA 1.986 56.010 54.000 0.041 0.000 0.917 197 D CB -0.235 40.581 40.800 0.027 0.000 1.015 197 D HN 1.074 nan 8.370 nan 0.000 0.425 198 T N -3.286 111.277 114.554 0.015 0.000 0.542 198 T HA -0.109 4.262 4.350 0.034 0.000 0.774 198 T C -0.318 174.380 174.700 -0.003 0.000 0.992 198 T CA 0.073 62.178 62.100 0.007 0.000 4.076 198 T CB -1.860 67.017 68.868 0.014 0.000 2.302 198 T HN 0.119 nan 8.240 nan 0.000 0.398 199 T N 3.718 118.265 114.554 -0.012 0.000 2.904 199 T HA 0.561 4.931 4.350 0.034 0.000 0.290 199 T C 0.968 175.656 174.700 -0.019 0.000 1.018 199 T CA -0.485 61.600 62.100 -0.025 0.000 1.075 199 T CB 0.182 69.030 68.868 -0.034 0.000 0.986 199 T HN 0.704 nan 8.240 nan 0.000 0.523 200 I N 2.678 123.232 120.570 -0.027 0.000 2.337 200 I HA 0.181 4.372 4.170 0.034 0.000 0.291 200 I C 1.843 177.955 176.117 -0.008 0.000 1.046 200 I CA -0.626 60.664 61.300 -0.017 0.000 1.324 200 I CB 0.831 38.817 38.000 -0.024 0.000 1.409 200 I HN 0.768 nan 8.210 nan 0.000 0.494 201 T N 3.164 117.720 114.554 0.004 0.000 2.732 201 T HA -0.158 4.213 4.350 0.034 0.000 0.261 201 T C 1.757 176.475 174.700 0.030 0.000 1.040 201 T CA 0.519 62.627 62.100 0.013 0.000 1.145 201 T CB -0.174 68.703 68.868 0.014 0.000 0.866 201 T HN 0.499 nan 8.240 nan 0.000 0.427 202 L N 3.023 124.267 121.223 0.034 0.000 1.991 202 L HA -0.196 4.164 4.340 0.034 0.000 0.221 202 L C 1.765 178.679 176.870 0.074 0.000 1.079 202 L CA 2.039 56.911 54.840 0.054 0.000 0.778 202 L CB -1.607 40.479 42.059 0.045 0.000 0.893 202 L HN 0.195 nan 8.230 nan 0.000 0.437 203 N N -0.758 117.979 118.700 0.060 0.000 2.443 203 N HA -0.109 4.652 4.740 0.034 0.000 0.184 203 N C 1.699 177.281 175.510 0.121 0.000 1.037 203 N CA 1.409 54.509 53.050 0.084 0.000 0.896 203 N CB -0.391 38.120 38.487 0.039 0.000 0.959 203 N HN 0.419 nan 8.380 nan 0.000 0.442 204 V N 0.438 120.404 119.914 0.086 0.000 2.649 204 V HA -0.001 4.139 4.120 0.034 0.000 0.248 204 V C 2.187 178.364 176.094 0.138 0.000 1.054 204 V CA 0.719 63.088 62.300 0.115 0.000 1.073 204 V CB -0.382 31.463 31.823 0.037 0.000 0.699 204 V HN 0.184 nan 8.190 nan 0.000 0.463 205 L N 0.615 121.886 121.223 0.081 0.000 2.044 205 L HA -0.054 4.306 4.340 0.034 0.000 0.205 205 L C 2.840 179.776 176.870 0.110 0.000 1.075 205 L CA 1.515 56.368 54.840 0.023 0.000 0.747 205 L CB -0.881 41.210 42.059 0.053 0.000 0.903 205 L HN 0.335 nan 8.230 nan 0.000 0.435 206 A N -0.451 122.494 122.820 0.208 0.000 1.940 206 A HA -0.286 4.055 4.320 0.034 0.000 0.219 206 A C 2.030 179.731 177.584 0.195 0.000 1.176 206 A CA 1.826 54.013 52.037 0.250 0.000 0.631 206 A CB -1.073 18.041 19.000 0.190 0.000 0.814 206 A HN 0.646 nan 8.150 nan 0.000 0.446 207 W N 0.279 121.579 121.300 0.000 0.000 2.388 207 W HA -0.043 4.637 4.660 0.033 0.000 0.294 207 W C 1.775 178.202 176.519 -0.154 0.000 1.212 207 W CA 1.451 58.757 57.345 -0.065 0.000 1.271 207 W CB -0.258 29.184 29.460 -0.029 0.000 1.126 207 W HN 0.248 nan 8.180 nan 0.000 0.535 208 L N -0.689 120.438 121.223 -0.159 0.000 2.017 208 L HA -0.276 4.084 4.340 0.034 0.000 0.208 208 L C 2.377 179.050 176.870 -0.328 0.000 1.073 208 L CA 1.610 56.201 54.840 -0.415 0.000 0.745 208 L CB -1.040 40.819 42.059 -0.334 0.000 0.894 208 L HN 0.013 nan 8.230 nan 0.000 0.432 209 Y N -0.388 119.816 120.300 -0.160 0.000 2.081 209 Y HA -0.361 4.208 4.550 0.033 0.000 0.280 209 Y C 2.673 178.401 175.900 -0.286 0.000 1.163 209 Y CA 1.200 59.206 58.100 -0.156 0.000 1.135 209 Y CB -0.581 37.811 38.460 -0.114 0.000 0.970 209 Y HN 0.218 nan 8.280 nan 0.000 0.498 210 A N 0.239 122.884 122.820 -0.293 0.000 1.958 210 A HA -0.308 4.033 4.320 0.034 0.000 0.221 210 A C 2.384 179.609 177.584 -0.600 0.000 1.178 210 A CA 2.214 53.866 52.037 -0.641 0.000 0.642 210 A CB -1.298 16.916 19.000 -1.309 0.000 0.816 210 A HN 0.491 nan 8.150 nan 0.000 0.453 211 A N -0.892 121.559 122.820 -0.615 0.000 1.898 211 A HA 0.083 4.424 4.320 0.034 0.000 0.216 211 A C 2.233 179.717 177.584 -0.167 0.000 1.181 211 A CA 1.554 53.332 52.037 -0.432 0.000 0.620 211 A CB -0.945 17.732 19.000 -0.539 0.000 0.819 211 A HN 0.383 nan 8.150 nan 0.000 0.442 212 V N 0.724 120.579 119.914 -0.097 0.000 2.219 212 V HA -0.344 3.796 4.120 0.034 0.000 0.248 212 V C 2.448 178.482 176.094 -0.101 0.000 1.053 212 V CA 2.336 64.566 62.300 -0.116 0.000 1.009 212 V CB -0.748 31.027 31.823 -0.079 0.000 0.636 212 V HN 0.600 nan 8.190 nan 0.000 0.445 213 I N 0.205 120.719 120.570 -0.093 0.000 2.236 213 I HA -0.318 3.872 4.170 0.034 0.000 0.249 213 I C 1.886 177.957 176.117 -0.076 0.000 1.102 213 I CA 1.884 63.135 61.300 -0.082 0.000 1.365 213 I CB -0.572 37.370 38.000 -0.097 0.000 1.051 213 I HN 0.459 nan 8.210 nan 0.000 0.420 214 N N 0.742 119.381 118.700 -0.102 0.000 2.370 214 N HA 0.042 4.803 4.740 0.034 0.000 0.198 214 N C 0.913 176.404 175.510 -0.032 0.000 1.156 214 N CA 0.698 53.713 53.050 -0.058 0.000 0.839 214 N CB 0.497 38.948 38.487 -0.061 0.000 0.989 214 N HN 0.520 nan 8.380 nan 0.000 0.468 215 G N 1.449 110.223 108.800 -0.043 0.000 2.171 215 G HA2 -0.182 3.799 3.960 0.034 0.000 0.238 215 G HA3 -0.182 3.799 3.960 0.034 0.000 0.238 215 G C -0.666 174.233 174.900 -0.001 0.000 1.039 215 G CA -0.303 44.781 45.100 -0.026 0.000 0.759 215 G HN 0.274 nan 8.290 nan 0.000 0.501 216 D N -0.009 120.383 120.400 -0.013 0.000 2.446 216 D HA 0.414 5.075 4.640 0.034 0.000 0.251 216 D C 1.468 177.698 176.300 -0.115 0.000 1.137 216 D CA -0.534 53.501 54.000 0.059 0.000 0.890 216 D CB 0.457 41.331 40.800 0.124 0.000 1.071 216 D HN 0.621 nan 8.370 nan 0.000 0.528 217 R N 2.172 122.524 120.500 -0.247 0.000 2.541 217 R HA 0.101 4.462 4.340 0.034 0.000 0.332 217 R C 1.933 177.850 176.300 -0.639 0.000 0.951 217 R CA -0.506 55.201 56.100 -0.655 0.000 1.136 217 R CB -0.272 29.788 30.300 -0.401 0.000 1.449 217 R HN 0.341 nan 8.270 nan 0.000 0.531 218 W N 2.674 123.854 121.300 -0.199 0.000 2.290 218 W HA -0.302 4.379 4.660 0.035 0.000 0.311 218 W C 1.081 177.555 176.519 -0.076 0.000 1.238 218 W CA 1.230 58.525 57.345 -0.084 0.000 1.255 218 W CB -1.216 28.258 29.460 0.024 0.000 1.145 218 W HN 0.106 nan 8.180 nan 0.000 0.506 219 F N 0.399 119.617 119.950 -1.221 0.000 2.664 219 F HA 0.096 4.644 4.527 0.034 0.000 0.297 219 F C 1.832 177.399 175.800 -0.390 0.000 1.164 219 F CA 0.850 58.178 58.000 -1.121 0.000 1.472 219 F CB -1.280 36.742 39.000 -1.631 0.000 1.108 219 F HN -0.135 nan 8.300 nan 0.000 0.596 220 L N 0.056 120.883 121.223 -0.661 0.000 2.121 220 L HA 0.022 4.383 4.340 0.034 0.000 0.200 220 L C 0.951 177.738 176.870 -0.137 0.000 1.077 220 L CA 0.366 54.975 54.840 -0.384 0.000 0.766 220 L CB -0.721 41.053 42.059 -0.475 0.000 0.931 220 L HN -0.060 nan 8.230 nan 0.000 0.452 221 N N 2.200 120.842 118.700 -0.096 0.000 2.349 221 N HA -0.074 4.687 4.740 0.034 0.000 0.296 221 N C -0.507 175.069 175.510 0.110 0.000 1.304 221 N CA 0.612 53.668 53.050 0.010 0.000 1.051 221 N CB -0.162 38.351 38.487 0.043 0.000 1.466 221 N HN 0.084 nan 8.380 nan 0.000 0.487 222 R N 2.782 123.343 120.500 0.102 0.000 2.229 222 R HA 0.346 4.706 4.340 0.034 0.000 0.332 222 R C 0.166 176.727 176.300 0.435 0.000 0.989 222 R CA -0.219 56.046 56.100 0.275 0.000 0.842 222 R CB 0.643 31.068 30.300 0.208 0.000 1.119 222 R HN 0.621 nan 8.270 nan 0.000 0.456 223 F N -0.947 119.070 119.950 0.110 0.000 2.476 223 F HA -0.395 4.152 4.527 0.033 0.000 0.769 223 F C 0.558 176.411 175.800 0.089 0.000 0.495 223 F CA 0.638 58.697 58.000 0.099 0.000 0.908 223 F CB -0.883 38.158 39.000 0.068 0.000 1.713 223 F HN 0.608 nan 8.300 nan 0.000 0.282 224 T N 0.631 115.373 114.554 0.312 0.000 0.541 224 T HA -0.093 4.278 4.350 0.034 0.000 0.774 224 T C -0.742 174.071 174.700 0.188 0.000 0.992 224 T CA 1.301 63.521 62.100 0.200 0.000 4.077 224 T CB -0.382 68.560 68.868 0.123 0.000 2.303 224 T HN 1.185 nan 8.240 nan 0.000 0.398 225 T N 1.890 116.540 114.554 0.160 0.000 2.883 225 T HA 0.709 5.080 4.350 0.034 0.000 0.301 225 T C -0.010 174.761 174.700 0.119 0.000 1.158 225 T CA 0.219 62.410 62.100 0.153 0.000 1.007 225 T CB 1.585 70.586 68.868 0.221 0.000 1.186 225 T HN 1.489 nan 8.240 nan 0.000 0.499 226 T N 1.998 116.613 114.554 0.101 0.000 2.909 226 T HA 0.434 4.805 4.350 0.034 0.000 0.286 226 T C 1.521 176.286 174.700 0.109 0.000 1.002 226 T CA -0.765 61.382 62.100 0.078 0.000 1.074 226 T CB 1.047 69.944 68.868 0.049 0.000 0.984 226 T HN 0.575 nan 8.240 nan 0.000 0.495 227 L N 2.269 123.536 121.223 0.073 0.000 2.017 227 L HA -0.081 4.279 4.340 0.034 0.000 0.208 227 L C 2.597 179.529 176.870 0.103 0.000 1.073 227 L CA 1.543 56.422 54.840 0.065 0.000 0.745 227 L CB -0.422 41.639 42.059 0.003 0.000 0.894 227 L HN 0.751 nan 8.230 nan 0.000 0.432 228 N N -0.343 118.401 118.700 0.073 0.000 2.289 228 N HA -0.198 4.562 4.740 0.034 0.000 0.184 228 N C 1.158 176.728 175.510 0.101 0.000 1.016 228 N CA 1.251 54.346 53.050 0.074 0.000 0.872 228 N CB -0.155 38.359 38.487 0.044 0.000 0.973 228 N HN 0.451 nan 8.380 nan 0.000 0.433 229 D N 0.677 121.144 120.400 0.111 0.000 2.097 229 D HA -0.102 4.558 4.640 0.034 0.000 0.197 229 D C 1.633 178.024 176.300 0.153 0.000 0.984 229 D CA 0.569 54.633 54.000 0.107 0.000 0.826 229 D CB -0.274 40.582 40.800 0.094 0.000 0.973 229 D HN 0.181 nan 8.370 nan 0.000 0.460 230 F N 1.813 121.791 119.950 0.046 0.000 2.026 230 F HA -0.227 4.320 4.527 0.035 0.000 0.296 230 F C 2.053 177.886 175.800 0.055 0.000 1.133 230 F CA 1.250 59.282 58.000 0.054 0.000 1.188 230 F CB -0.143 38.890 39.000 0.055 0.000 0.968 230 F HN -0.120 nan 8.300 nan 0.000 0.476 231 N N 1.153 120.172 118.700 0.533 0.000 2.322 231 N HA -0.226 4.534 4.740 0.034 0.000 0.189 231 N C 1.995 177.618 175.510 0.188 0.000 1.012 231 N CA 1.117 54.373 53.050 0.344 0.000 0.880 231 N CB -0.493 38.105 38.487 0.185 0.000 0.967 231 N HN 0.429 nan 8.380 nan 0.000 0.439 232 L N 0.800 122.100 121.223 0.128 0.000 1.988 232 L HA -0.147 4.214 4.340 0.034 0.000 0.207 232 L C 2.149 179.034 176.870 0.026 0.000 1.071 232 L CA 1.283 56.158 54.840 0.059 0.000 0.744 232 L CB -0.370 41.711 42.059 0.037 0.000 0.893 232 L HN 0.015 nan 8.230 nan 0.000 0.433 233 V N -2.174 117.730 119.914 -0.016 0.000 2.490 233 V HA -0.184 3.956 4.120 0.034 0.000 0.250 233 V C 2.633 178.732 176.094 0.008 0.000 1.061 233 V CA 1.395 63.669 62.300 -0.044 0.000 1.064 233 V CB -1.644 30.095 31.823 -0.139 0.000 0.670 233 V HN 0.435 nan 8.190 nan 0.000 0.461 234 A N 0.166 123.017 122.820 0.052 0.000 1.902 234 A HA -0.190 4.151 4.320 0.034 0.000 0.217 234 A C 2.337 180.055 177.584 0.223 0.000 1.181 234 A CA 2.417 54.600 52.037 0.243 0.000 0.623 234 A CB -0.517 18.791 19.000 0.514 0.000 0.818 234 A HN 0.535 nan 8.150 nan 0.000 0.443 235 M N -1.136 118.548 119.600 0.141 0.000 2.254 235 M HA -0.074 4.426 4.480 0.034 0.000 0.265 235 M C 2.126 178.445 176.300 0.032 0.000 1.066 235 M CA 1.544 56.902 55.300 0.097 0.000 1.123 235 M CB -0.152 32.486 32.600 0.064 0.000 1.388 235 M HN 0.397 nan 8.290 nan 0.000 0.425 236 K N -0.179 120.191 120.400 -0.050 0.000 2.097 236 K HA -0.168 4.172 4.320 0.034 0.000 0.206 236 K C 0.344 176.758 176.600 -0.310 0.000 1.049 236 K CA 1.395 57.536 56.287 -0.243 0.000 0.933 236 K CB -0.001 32.244 32.500 -0.425 0.000 0.717 236 K HN 0.431 nan 8.250 nan 0.000 0.442 237 Y N 0.496 120.814 120.300 0.029 0.000 2.708 237 Y HA 0.107 4.677 4.550 0.034 0.000 0.287 237 Y C 0.216 176.248 175.900 0.219 0.000 1.145 237 Y CA -0.542 57.593 58.100 0.058 0.000 1.249 237 Y CB 0.200 38.611 38.460 -0.082 0.000 1.152 237 Y HN 0.184 nan 8.280 nan 0.000 0.532 238 N N -0.116 118.746 118.700 0.270 0.000 2.708 238 N HA -0.284 4.477 4.740 0.034 0.000 0.249 238 N C -0.982 174.726 175.510 0.331 0.000 1.097 238 N CA 0.549 53.745 53.050 0.243 0.000 0.710 238 N CB -1.376 37.218 38.487 0.177 0.000 1.032 238 N HN 0.302 nan 8.380 nan 0.000 0.551 239 Y N 0.559 120.950 120.300 0.152 0.000 2.334 239 Y HA 0.375 4.946 4.550 0.035 0.000 0.325 239 Y C 1.145 177.138 175.900 0.155 0.000 1.308 239 Y CA -0.680 57.520 58.100 0.167 0.000 1.389 239 Y CB 0.664 39.259 38.460 0.226 0.000 1.328 239 Y HN 0.019 nan 8.280 nan 0.000 0.532 240 E N 2.957 123.296 120.200 0.232 0.000 2.130 240 E HA 0.210 4.581 4.350 0.034 0.000 0.284 240 E C -2.372 174.343 176.600 0.191 0.000 1.018 240 E CA -1.943 54.558 56.400 0.168 0.000 0.817 240 E CB 0.570 30.341 29.700 0.118 0.000 1.078 240 E HN 0.276 nan 8.360 nan 0.000 0.396 241 P HA -0.183 nan 4.420 nan 0.000 0.252 241 P C -0.561 176.729 177.300 -0.017 0.000 1.126 241 P CA 0.528 63.677 63.100 0.081 0.000 0.777 241 P CB 0.096 31.818 31.700 0.037 0.000 0.711 242 L N 4.658 125.843 121.223 -0.064 0.000 2.367 242 L HA 0.323 4.684 4.340 0.034 0.000 0.275 242 L C 0.510 177.188 176.870 -0.320 0.000 1.129 242 L CA 0.635 55.342 54.840 -0.221 0.000 0.839 242 L CB 0.671 42.503 42.059 -0.378 0.000 1.133 242 L HN 0.434 nan 8.230 nan 0.000 0.453 243 T N 1.214 115.429 114.554 -0.566 0.000 2.907 243 T HA 0.225 4.595 4.350 0.034 0.000 0.290 243 T C 0.728 175.296 174.700 -0.220 0.000 1.066 243 T CA -0.565 61.301 62.100 -0.390 0.000 1.012 243 T CB 1.707 70.305 68.868 -0.449 0.000 1.184 243 T HN 0.537 nan 8.240 nan 0.000 0.522 244 Q N 0.957 120.687 119.800 -0.118 0.000 2.029 244 Q HA -0.196 4.165 4.340 0.034 0.000 0.209 244 Q C 1.556 177.553 176.000 -0.006 0.000 0.999 244 Q CA 2.855 58.629 55.803 -0.048 0.000 0.857 244 Q CB -1.001 27.718 28.738 -0.031 0.000 0.926 244 Q HN 0.903 nan 8.270 nan 0.000 0.415 245 D N -1.112 119.296 120.400 0.014 0.000 2.106 245 D HA -0.186 4.474 4.640 0.034 0.000 0.191 245 D C 1.861 178.256 176.300 0.160 0.000 0.997 245 D CA 1.740 55.791 54.000 0.085 0.000 0.834 245 D CB -0.505 40.362 40.800 0.113 0.000 0.956 245 D HN 0.548 nan 8.370 nan 0.000 0.448 246 H N -0.022 119.038 119.070 -0.015 0.000 2.321 246 H HA -0.135 4.442 4.556 0.034 0.000 0.295 246 H C 2.198 177.514 175.328 -0.020 0.000 1.102 246 H CA 1.147 57.184 56.048 -0.018 0.000 1.266 246 H CB -0.180 29.562 29.762 -0.033 0.000 1.363 246 H HN 0.060 nan 8.280 nan 0.000 0.492 247 V N 1.350 121.328 119.914 0.107 0.000 2.469 247 V HA -0.229 3.911 4.120 0.034 0.000 0.251 247 V C 1.593 177.710 176.094 0.038 0.000 1.064 247 V CA 1.899 64.224 62.300 0.042 0.000 1.066 247 V CB -0.387 31.439 31.823 0.006 0.000 0.667 247 V HN 0.413 nan 8.190 nan 0.000 0.461 248 D N 0.555 120.981 120.400 0.043 0.000 2.085 248 D HA -0.062 4.598 4.640 0.034 0.000 0.199 248 D C 2.132 178.453 176.300 0.034 0.000 0.981 248 D CA 1.194 55.214 54.000 0.033 0.000 0.834 248 D CB -0.428 40.391 40.800 0.031 0.000 0.992 248 D HN 0.338 nan 8.370 nan 0.000 0.457 249 I N 0.603 121.196 120.570 0.039 0.000 2.191 249 I HA -0.329 3.862 4.170 0.034 0.000 0.248 249 I C 2.288 178.424 176.117 0.032 0.000 1.061 249 I CA 1.080 62.398 61.300 0.030 0.000 1.329 249 I CB -0.279 37.728 38.000 0.013 0.000 1.024 249 I HN 0.027 nan 8.210 nan 0.000 0.423 250 L N 0.020 121.262 121.223 0.032 0.000 2.156 250 L HA -0.049 4.312 4.340 0.034 0.000 0.208 250 L C 2.583 179.469 176.870 0.026 0.000 1.095 250 L CA 1.058 55.915 54.840 0.029 0.000 0.770 250 L CB -1.030 41.046 42.059 0.028 0.000 0.914 250 L HN 0.347 nan 8.230 nan 0.000 0.439 251 G N 1.255 110.071 108.800 0.026 0.000 2.864 251 G HA2 -0.350 3.630 3.960 0.034 0.000 0.250 251 G HA3 -0.350 3.630 3.960 0.034 0.000 0.250 251 G C -0.621 174.292 174.900 0.020 0.000 1.154 251 G CA 1.494 46.607 45.100 0.022 0.000 0.755 251 G HN 0.262 nan 8.290 nan 0.000 0.697 252 P HA -0.173 nan 4.420 nan 0.000 0.222 252 P C 2.006 179.316 177.300 0.016 0.000 1.155 252 P CA 1.786 64.899 63.100 0.021 0.000 0.890 252 P CB -0.218 31.500 31.700 0.030 0.000 0.790 253 L N -1.456 119.776 121.223 0.016 0.000 2.049 253 L HA -0.022 4.338 4.340 0.034 0.000 0.203 253 L C 2.602 179.478 176.870 0.010 0.000 1.074 253 L CA 1.927 56.773 54.840 0.010 0.000 0.749 253 L CB -1.876 40.188 42.059 0.008 0.000 0.907 253 L HN -0.055 nan 8.230 nan 0.000 0.439 254 S N -0.201 115.508 115.700 0.014 0.000 2.428 254 S HA -0.301 4.189 4.470 0.034 0.000 0.240 254 S C 1.983 176.591 174.600 0.013 0.000 1.036 254 S CA 1.416 59.625 58.200 0.016 0.000 1.009 254 S CB -0.239 62.972 63.200 0.019 0.000 0.803 254 S HN 0.425 nan 8.310 nan 0.000 0.486 255 A N 1.613 124.441 122.820 0.012 0.000 1.819 255 A HA -0.074 4.267 4.320 0.034 0.000 0.215 255 A C 2.086 179.675 177.584 0.007 0.000 1.226 255 A CA 1.631 53.675 52.037 0.010 0.000 0.608 255 A CB -1.265 17.741 19.000 0.011 0.000 0.877 255 A HN 0.753 nan 8.150 nan 0.000 0.452 256 Q N 0.557 120.361 119.800 0.005 0.000 2.500 256 Q HA -0.058 4.302 4.340 0.034 0.000 0.213 256 Q C 1.273 177.272 176.000 -0.001 0.000 0.974 256 Q CA 2.145 57.950 55.803 0.002 0.000 0.918 256 Q CB -0.938 27.800 28.738 0.001 0.000 0.980 256 Q HN 0.640 nan 8.270 nan 0.000 0.505 257 T N -5.012 109.542 114.554 0.000 0.000 3.035 257 T HA 0.369 4.739 4.350 0.034 0.000 0.259 257 T C 1.590 176.291 174.700 0.001 0.000 1.078 257 T CA 0.385 62.484 62.100 -0.002 0.000 1.132 257 T CB 0.065 68.931 68.868 -0.003 0.000 0.900 257 T HN 0.653 nan 8.240 nan 0.000 0.480 258 G N 1.599 110.402 108.800 0.005 0.000 2.179 258 G HA2 -0.126 3.855 3.960 0.034 0.000 0.220 258 G HA3 -0.126 3.855 3.960 0.034 0.000 0.220 258 G C 0.026 174.933 174.900 0.012 0.000 0.990 258 G CA -0.095 45.010 45.100 0.007 0.000 0.646 258 G HN 0.561 nan 8.290 nan 0.000 0.517 259 I N 1.633 122.211 120.570 0.013 0.000 2.479 259 I HA 0.631 4.822 4.170 0.034 0.000 0.279 259 I C 0.983 177.115 176.117 0.025 0.000 1.102 259 I CA -1.142 60.169 61.300 0.019 0.000 1.196 259 I CB -0.065 37.945 38.000 0.016 0.000 1.427 259 I HN 0.365 nan 8.210 nan 0.000 0.503 260 A N 4.711 127.547 122.820 0.027 0.000 2.548 260 A HA 0.280 4.620 4.320 0.034 0.000 0.247 260 A C 1.809 179.414 177.584 0.036 0.000 1.067 260 A CA 0.445 52.499 52.037 0.028 0.000 0.757 260 A CB 0.379 19.394 19.000 0.026 0.000 0.996 260 A HN 0.819 nan 8.150 nan 0.000 0.504 261 V N 2.412 122.344 119.914 0.031 0.000 2.351 261 V HA -0.428 3.712 4.120 0.034 0.000 0.245 261 V C 1.915 178.038 176.094 0.048 0.000 1.059 261 V CA 2.817 65.136 62.300 0.030 0.000 1.105 261 V CB -1.751 30.080 31.823 0.013 0.000 0.845 261 V HN 0.755 nan 8.190 nan 0.000 0.477 262 L N 0.146 121.399 121.223 0.049 0.000 2.265 262 L HA -0.092 4.269 4.340 0.034 0.000 0.215 262 L C 2.575 179.516 176.870 0.119 0.000 1.117 262 L CA 2.031 56.919 54.840 0.081 0.000 0.782 262 L CB -0.804 41.295 42.059 0.068 0.000 0.914 262 L HN 0.493 nan 8.230 nan 0.000 0.441 263 D N -0.492 119.966 120.400 0.095 0.000 2.110 263 D HA -0.161 4.499 4.640 0.034 0.000 0.202 263 D C 2.125 178.482 176.300 0.096 0.000 0.975 263 D CA 1.073 55.134 54.000 0.102 0.000 0.839 263 D CB 0.111 40.957 40.800 0.078 0.000 0.996 263 D HN 0.195 nan 8.370 nan 0.000 0.464 264 M N 0.884 120.531 119.600 0.079 0.000 2.144 264 M HA -0.164 4.336 4.480 0.034 0.000 0.260 264 M C 2.168 178.544 176.300 0.126 0.000 1.067 264 M CA 1.235 56.580 55.300 0.076 0.000 1.095 264 M CB -0.708 31.928 32.600 0.060 0.000 1.365 264 M HN 0.030 nan 8.290 nan 0.000 0.406 265 C N -0.181 119.224 119.300 0.174 0.000 2.432 265 C HA -0.068 4.412 4.460 0.034 0.000 0.277 265 C C 2.853 178.038 174.990 0.325 0.000 1.249 265 C CA 1.100 60.328 59.018 0.350 0.000 1.725 265 C CB -1.671 26.265 27.740 0.326 0.000 2.028 265 C HN 0.731 nan 8.230 nan 0.000 0.477 266 A N 0.003 122.953 122.820 0.218 0.000 2.024 266 A HA 0.026 4.366 4.320 0.034 0.000 0.220 266 A C 2.250 179.854 177.584 0.033 0.000 1.164 266 A CA 2.046 54.174 52.037 0.152 0.000 0.643 266 A CB -0.597 18.526 19.000 0.205 0.000 0.806 266 A HN 0.626 nan 8.150 nan 0.000 0.451 267 A N -0.754 122.090 122.820 0.040 0.000 1.930 267 A HA 0.121 4.462 4.320 0.034 0.000 0.215 267 A C 2.024 179.591 177.584 -0.029 0.000 1.176 267 A CA 1.403 53.431 52.037 -0.016 0.000 0.632 267 A CB -0.424 18.578 19.000 0.004 0.000 0.819 267 A HN 0.724 nan 8.150 nan 0.000 0.445 268 L N -0.289 120.949 121.223 0.026 0.000 2.395 268 L HA 0.102 4.462 4.340 0.034 0.000 0.218 268 L C 1.851 178.609 176.870 -0.187 0.000 1.130 268 L CA 1.402 56.230 54.840 -0.020 0.000 0.826 268 L CB -0.279 41.865 42.059 0.141 0.000 0.941 268 L HN 0.321 nan 8.230 nan 0.000 0.451 269 K N 0.511 120.797 120.400 -0.190 0.000 2.643 269 K HA -0.108 4.233 4.320 0.034 0.000 0.193 269 K C -0.065 176.374 176.600 -0.269 0.000 1.027 269 K CA 1.254 57.325 56.287 -0.360 0.000 1.033 269 K CB 0.033 32.419 32.500 -0.189 0.000 0.827 269 K HN 0.662 nan 8.250 nan 0.000 0.500 270 E N -2.647 117.399 120.200 -0.257 0.000 1.624 270 E HA -0.075 4.295 4.350 0.034 0.000 0.181 270 E C 0.868 177.340 176.600 -0.213 0.000 0.783 270 E CA -0.073 56.195 56.400 -0.219 0.000 1.147 270 E CB -1.583 28.036 29.700 -0.135 0.000 3.415 270 E HN 0.100 nan 8.360 nan 0.000 0.588 271 L N 1.254 122.357 121.223 -0.199 0.000 2.129 271 L HA -0.118 4.242 4.340 0.034 0.000 0.212 271 L C 2.000 178.732 176.870 -0.230 0.000 1.087 271 L CA 2.225 56.965 54.840 -0.167 0.000 0.757 271 L CB -0.246 41.739 42.059 -0.123 0.000 0.896 271 L HN 0.394 nan 8.230 nan 0.000 0.434 272 L N -3.538 117.466 121.223 -0.366 0.000 2.162 272 L HA -0.091 4.270 4.340 0.034 0.000 0.205 272 L C 2.390 178.874 176.870 -0.645 0.000 1.086 272 L CA 0.599 55.087 54.840 -0.587 0.000 0.778 272 L CB -1.014 40.491 42.059 -0.923 0.000 0.928 272 L HN 0.179 nan 8.230 nan 0.000 0.446 273 Q N 2.073 121.604 119.800 -0.448 0.000 2.077 273 Q HA -0.184 4.177 4.340 0.034 0.000 0.206 273 Q C 0.508 176.446 176.000 -0.104 0.000 0.989 273 Q CA 2.080 57.779 55.803 -0.172 0.000 0.853 273 Q CB -0.289 28.426 28.738 -0.038 0.000 0.907 273 Q HN 0.786 nan 8.270 nan 0.000 0.418 274 N N -1.570 117.057 118.700 -0.122 0.000 2.387 274 N HA 0.301 5.061 4.740 0.034 0.000 0.259 274 N C -0.089 175.374 175.510 -0.079 0.000 1.369 274 N CA 0.410 53.415 53.050 -0.074 0.000 0.867 274 N CB 1.116 39.573 38.487 -0.050 0.000 1.341 274 N HN 0.240 nan 8.380 nan 0.000 0.495 275 G N 0.343 109.080 108.800 -0.105 0.000 2.685 275 G HA2 -0.210 3.771 3.960 0.034 0.000 0.387 275 G HA3 -0.210 3.771 3.960 0.034 0.000 0.387 275 G C -0.063 174.792 174.900 -0.075 0.000 1.324 275 G CA -0.096 44.956 45.100 -0.081 0.000 0.878 275 G HN 0.248 nan 8.290 nan 0.000 0.527 276 M N 0.151 119.718 119.600 -0.055 0.000 2.337 276 M HA 0.270 4.771 4.480 0.034 0.000 0.256 276 M C 0.846 177.122 176.300 -0.039 0.000 1.075 276 M CA 0.015 55.287 55.300 -0.048 0.000 1.024 276 M CB -0.038 32.540 32.600 -0.037 0.000 1.429 276 M HN 0.672 nan 8.290 nan 0.000 0.497 277 N N 2.054 120.732 118.700 -0.036 0.000 2.527 277 N HA -0.175 4.586 4.740 0.034 0.000 0.293 277 N C 0.816 176.311 175.510 -0.024 0.000 1.283 277 N CA 1.099 54.131 53.050 -0.029 0.000 0.702 277 N CB -0.768 37.701 38.487 -0.031 0.000 0.937 277 N HN 0.799 nan 8.380 nan 0.000 0.536 278 G N 0.755 109.544 108.800 -0.019 0.000 2.542 278 G HA2 -0.414 3.567 3.960 0.034 0.000 0.251 278 G HA3 -0.414 3.567 3.960 0.034 0.000 0.251 278 G C 0.547 175.437 174.900 -0.017 0.000 1.016 278 G CA 1.463 46.553 45.100 -0.016 0.000 0.646 278 G HN 0.754 nan 8.290 nan 0.000 0.553 279 R N 0.817 121.304 120.500 -0.021 0.000 2.517 279 R HA 0.612 4.972 4.340 0.034 0.000 0.250 279 R C 0.076 176.363 176.300 -0.022 0.000 1.213 279 R CA 0.455 56.542 56.100 -0.022 0.000 1.146 279 R CB 0.531 30.816 30.300 -0.026 0.000 1.279 279 R HN 0.451 nan 8.270 nan 0.000 0.597 280 T N -0.502 114.038 114.554 -0.023 0.000 3.071 280 T HA 0.421 4.792 4.350 0.034 0.000 0.311 280 T C -0.527 174.157 174.700 -0.027 0.000 1.042 280 T CA -0.782 61.304 62.100 -0.022 0.000 1.028 280 T CB 0.813 69.670 68.868 -0.018 0.000 1.068 280 T HN 0.316 nan 8.240 nan 0.000 0.451 281 I N 3.738 124.290 120.570 -0.029 0.000 2.365 281 I HA 0.375 4.566 4.170 0.034 0.000 0.291 281 I C 0.066 176.157 176.117 -0.044 0.000 1.004 281 I CA -0.748 60.529 61.300 -0.037 0.000 1.311 281 I CB 1.094 39.071 38.000 -0.038 0.000 1.401 281 I HN 0.618 nan 8.210 nan 0.000 0.491 282 L N 7.096 128.287 121.223 -0.052 0.000 3.879 282 L HA -0.225 4.136 4.340 0.034 0.000 0.481 282 L C 1.452 178.296 176.870 -0.043 0.000 1.232 282 L CA 1.334 56.138 54.840 -0.061 0.000 0.736 282 L CB -2.127 39.871 42.059 -0.101 0.000 1.511 282 L HN 1.076 nan 8.230 nan 0.000 0.830 283 G N -0.831 107.951 108.800 -0.030 0.000 2.200 283 G HA2 -0.348 3.633 3.960 0.034 0.000 0.267 283 G HA3 -0.348 3.633 3.960 0.034 0.000 0.267 283 G C 0.636 175.528 174.900 -0.013 0.000 0.993 283 G CA 0.814 45.902 45.100 -0.019 0.000 0.701 283 G HN 0.867 nan 8.290 nan 0.000 0.524 284 S N -1.156 114.534 115.700 -0.016 0.000 2.549 284 S HA 0.680 5.170 4.470 0.034 0.000 0.297 284 S C 1.264 175.860 174.600 -0.006 0.000 1.115 284 S CA 0.633 58.830 58.200 -0.006 0.000 1.059 284 S CB 1.498 64.695 63.200 -0.004 0.000 1.046 284 S HN 0.954 nan 8.310 nan 0.000 0.506 285 T N 1.564 116.118 114.554 0.000 0.000 3.044 285 T HA 0.311 4.681 4.350 0.034 0.000 0.260 285 T C 0.663 175.365 174.700 0.003 0.000 1.019 285 T CA -0.378 61.720 62.100 -0.002 0.000 0.921 285 T CB -0.339 68.528 68.868 -0.002 0.000 1.053 285 T HN 0.554 nan 8.240 nan 0.000 0.533 286 I N -0.919 119.658 120.570 0.012 0.000 3.237 286 I HA 0.651 4.842 4.170 0.034 0.000 0.308 286 I C -0.970 175.166 176.117 0.031 0.000 1.093 286 I CA -1.931 59.383 61.300 0.024 0.000 1.001 286 I CB 1.576 39.596 38.000 0.035 0.000 1.245 286 I HN -0.038 nan 8.210 nan 0.000 0.485 287 L N 1.588 122.845 121.223 0.055 0.000 2.343 287 L HA 0.431 4.791 4.340 0.034 0.000 0.275 287 L C 0.044 176.964 176.870 0.084 0.000 1.056 287 L CA -0.448 54.437 54.840 0.075 0.000 0.804 287 L CB 0.877 43.013 42.059 0.128 0.000 1.203 287 L HN 0.486 nan 8.230 nan 0.000 0.440 288 E N 2.298 122.546 120.200 0.079 0.000 2.149 288 E HA 0.096 4.466 4.350 0.034 0.000 0.255 288 E C -0.532 176.157 176.600 0.149 0.000 0.888 288 E CA -0.215 56.253 56.400 0.113 0.000 0.742 288 E CB 1.473 31.238 29.700 0.107 0.000 1.164 288 E HN 0.555 nan 8.360 nan 0.000 0.422 289 D N 1.551 122.019 120.400 0.114 0.000 2.340 289 D HA -0.073 4.587 4.640 0.034 0.000 0.217 289 D C 0.684 177.043 176.300 0.099 0.000 1.081 289 D CA -0.022 54.028 54.000 0.082 0.000 0.842 289 D CB 0.239 41.025 40.800 -0.024 0.000 0.934 289 D HN 0.292 nan 8.370 nan 0.000 0.511 290 E N -0.461 119.831 120.200 0.153 0.000 2.335 290 E HA 0.176 4.547 4.350 0.034 0.000 0.191 290 E C -0.959 175.518 176.600 -0.205 0.000 1.077 290 E CA -0.267 56.123 56.400 -0.016 0.000 1.010 290 E CB -0.199 29.457 29.700 -0.074 0.000 1.141 290 E HN 0.117 nan 8.360 nan 0.000 0.452 291 F N 0.332 120.278 119.950 -0.006 0.000 2.496 291 F HA 0.188 4.736 4.527 0.034 0.000 0.341 291 F C 0.690 176.490 175.800 -0.000 0.000 1.134 291 F CA -1.074 56.922 58.000 -0.005 0.000 0.968 291 F CB 1.416 40.409 39.000 -0.012 0.000 1.205 291 F HN -0.129 nan 8.300 nan 0.000 0.436 292 T N 0.533 115.160 114.554 0.121 0.000 2.680 292 T HA 0.124 4.495 4.350 0.034 0.000 0.314 292 T C -1.935 172.843 174.700 0.129 0.000 1.045 292 T CA -1.011 61.154 62.100 0.108 0.000 1.025 292 T CB 0.990 69.930 68.868 0.119 0.000 1.000 292 T HN 0.281 nan 8.240 nan 0.000 0.535 293 P HA 0.087 nan 4.420 nan 0.000 0.219 293 P C 1.325 178.689 177.300 0.105 0.000 1.154 293 P CA 0.337 63.488 63.100 0.085 0.000 0.826 293 P CB -0.160 31.577 31.700 0.063 0.000 0.795 294 F N 1.529 121.490 119.950 0.017 0.000 2.134 294 F HA -0.177 4.370 4.527 0.034 0.000 0.299 294 F C 1.419 177.240 175.800 0.035 0.000 1.097 294 F CA 1.632 59.642 58.000 0.017 0.000 1.264 294 F CB -0.967 38.035 39.000 0.004 0.000 1.001 294 F HN -0.209 nan 8.300 nan 0.000 0.479 295 D N 0.261 120.594 120.400 -0.112 0.000 2.203 295 D HA -0.182 4.479 4.640 0.034 0.000 0.199 295 D C 2.323 178.539 176.300 -0.141 0.000 0.997 295 D CA 1.776 55.676 54.000 -0.167 0.000 0.863 295 D CB -0.275 40.566 40.800 0.069 0.000 0.928 295 D HN 0.311 nan 8.370 nan 0.000 0.458 296 V N -0.388 119.485 119.914 -0.068 0.000 2.685 296 V HA -0.091 4.049 4.120 0.034 0.000 0.244 296 V C 2.453 178.487 176.094 -0.100 0.000 1.054 296 V CA 0.511 62.780 62.300 -0.052 0.000 1.076 296 V CB -0.079 31.730 31.823 -0.023 0.000 0.725 296 V HN 0.048 nan 8.190 nan 0.000 0.467 297 V N 1.038 120.883 119.914 -0.115 0.000 2.392 297 V HA -0.292 3.849 4.120 0.034 0.000 0.249 297 V C 2.539 178.531 176.094 -0.170 0.000 1.059 297 V CA 2.515 64.755 62.300 -0.100 0.000 1.051 297 V CB -1.002 30.800 31.823 -0.036 0.000 0.658 297 V HN 0.565 nan 8.190 nan 0.000 0.455 298 R N 0.634 120.916 120.500 -0.362 0.000 2.073 298 R HA -0.212 4.148 4.340 0.034 0.000 0.234 298 R C 2.298 178.480 176.300 -0.198 0.000 1.134 298 R CA 2.019 57.882 56.100 -0.394 0.000 0.952 298 R CB -0.362 29.470 30.300 -0.781 0.000 0.850 298 R HN 0.564 nan 8.270 nan 0.000 0.433 299 Q N 0.090 119.797 119.800 -0.155 0.000 2.431 299 Q HA 0.036 4.397 4.340 0.034 0.000 0.210 299 Q C -1.153 174.812 176.000 -0.059 0.000 0.958 299 Q CA 0.295 56.050 55.803 -0.078 0.000 0.957 299 Q CB -0.016 28.702 28.738 -0.033 0.000 1.007 299 Q HN 0.558 nan 8.270 nan 0.000 0.511 300 C N -1.726 117.535 119.300 -0.065 0.000 3.218 300 C HA 0.534 5.015 4.460 0.034 0.000 0.420 300 C C 0.082 175.048 174.990 -0.039 0.000 0.987 300 C CA -1.331 57.659 59.018 -0.045 0.000 1.196 300 C CB 0.710 28.425 27.740 -0.042 0.000 1.576 300 C HN 0.291 nan 8.230 nan 0.000 0.594 301 S N 0.000 115.684 115.700 -0.027 0.000 2.498 301 S HA 0.000 4.491 4.470 0.034 0.000 0.327 301 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 301 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517