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 1am5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVTEQMKNEA DTEYYGVISI GTPPESFKVI FDTGSSNLWV SSSHcSAQAc DATA SEQUENCE SNHNKFKPRQ SSTYVETGKT VDLTYGTGGM RGILGQDTVS VGGGSDPNQE DATA SEQUENCE LGESQTEPGP FQAAAPFDGI LGLAYPSIAA AGAVPVFDNM GSQSLVEKDL DATA SEQUENCE FSFYLSGGGA NGSEVMLGGV DNSHYTGSIH WIPVTAEKYW QVALDGITVN DATA SEQUENCE GQTAAcXEGc QAIVDTGTSK IVAPVSALAN IMKDIGASEN XQGEMMGNcA DATA SEQUENCE SVQSLPDITF TINGVKQPLP PSAYIEGDQA FcTSGLGSSG VPSNTSELWI DATA SEQUENCE FGDVFLRNYY TIYDRTNNKV GFAPAA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.317 176.300 0.028 0.000 0.893 1 R CA 0.000 56.120 56.100 0.033 0.000 0.921 1 R CB 0.000 30.317 30.300 0.029 0.000 0.687 2 V N 1.258 121.188 119.914 0.025 0.000 3.279 2 V HA 0.674 4.794 4.120 0.000 0.000 0.296 2 V C -1.603 174.492 176.094 0.002 0.000 1.470 2 V CA 0.164 62.472 62.300 0.014 0.000 1.065 2 V CB 2.334 34.162 31.823 0.007 0.000 1.124 2 V HN 0.665 nan 8.190 nan 0.000 0.461 3 T N 0.116 114.667 114.554 -0.005 0.000 2.841 3 T HA 0.856 5.206 4.350 0.000 0.000 0.296 3 T C -1.165 173.515 174.700 -0.034 0.000 1.166 3 T CA -0.325 61.758 62.100 -0.028 0.000 1.007 3 T CB 2.023 70.895 68.868 0.005 0.000 1.253 3 T HN 1.249 nan 8.240 nan 0.000 0.511 4 E N 0.073 120.235 120.200 -0.063 0.000 2.392 4 E HA 0.370 4.720 4.350 0.000 0.000 0.279 4 E C -1.283 175.290 176.600 -0.045 0.000 0.964 4 E CA -1.152 55.220 56.400 -0.047 0.000 0.777 4 E CB 1.430 31.101 29.700 -0.049 0.000 1.249 4 E HN 0.478 nan 8.360 nan 0.000 0.449 5 Q N 2.210 122.003 119.800 -0.012 0.000 2.314 5 Q HA 0.304 4.644 4.340 0.000 0.000 0.258 5 Q C -0.130 175.872 176.000 0.004 0.000 0.954 5 Q CA 0.051 55.860 55.803 0.009 0.000 0.890 5 Q CB 0.719 29.470 28.738 0.021 0.000 1.210 5 Q HN 0.579 nan 8.270 nan 0.000 0.410 6 M N 0.198 119.813 119.600 0.025 0.000 2.755 6 M HA 0.617 5.097 4.480 0.000 0.000 0.298 6 M C -0.861 175.416 176.300 -0.039 0.000 1.251 6 M CA -0.972 54.340 55.300 0.020 0.000 0.817 6 M CB 0.973 33.627 32.600 0.090 0.000 1.760 6 M HN 0.095 nan 8.290 nan 0.000 0.473 7 K N 0.483 120.727 120.400 -0.260 0.000 2.123 7 K HA 0.648 4.968 4.320 0.000 0.000 0.248 7 K C -0.890 175.512 176.600 -0.331 0.000 0.969 7 K CA -0.651 55.407 56.287 -0.381 0.000 0.882 7 K CB 0.784 32.917 32.500 -0.611 0.000 1.080 7 K HN 0.647 nan 8.250 nan 0.000 0.441 8 N N 1.873 120.463 118.700 -0.183 0.000 2.446 8 N HA 0.089 4.829 4.740 0.000 0.000 0.265 8 N C -1.576 173.874 175.510 -0.099 0.000 0.975 8 N CA -0.670 52.201 53.050 -0.298 0.000 0.928 8 N CB 1.178 39.518 38.487 -0.245 0.000 1.160 8 N HN 0.608 nan 8.380 nan 0.000 0.495 9 E N 3.416 123.603 120.200 -0.021 0.000 2.081 9 E HA 0.543 4.893 4.350 0.000 0.000 0.276 9 E C -0.049 176.524 176.600 -0.045 0.000 0.950 9 E CA -0.529 55.907 56.400 0.061 0.000 0.776 9 E CB 0.551 30.307 29.700 0.093 0.000 1.094 9 E HN 0.599 nan 8.360 nan 0.000 0.402 10 A N 5.047 127.853 122.820 -0.022 0.000 2.715 10 A HA -0.280 4.040 4.320 0.000 0.000 0.301 10 A C 0.580 178.152 177.584 -0.019 0.000 1.515 10 A CA 1.219 53.253 52.037 -0.006 0.000 0.816 10 A CB -2.108 16.907 19.000 0.025 0.000 1.004 10 A HN 0.856 nan 8.150 nan 0.000 0.483 11 D N -3.872 116.471 120.400 -0.095 0.000 3.039 11 D HA -0.185 4.455 4.640 0.000 0.000 0.222 11 D C 0.824 177.166 176.300 0.069 0.000 1.179 11 D CA 2.055 56.049 54.000 -0.010 0.000 0.880 11 D CB -1.741 39.129 40.800 0.116 0.000 1.115 11 D HN 0.760 nan 8.370 nan 0.000 0.416 12 T N -1.085 113.466 114.554 -0.006 0.000 3.056 12 T HA 0.032 4.383 4.350 0.000 0.000 0.241 12 T C 0.527 175.306 174.700 0.133 0.000 1.006 12 T CA 0.310 62.468 62.100 0.098 0.000 1.115 12 T CB 1.008 69.933 68.868 0.096 0.000 0.939 12 T HN -0.064 nan 8.240 nan 0.000 0.462 13 E N 1.195 121.420 120.200 0.041 0.000 2.165 13 E HA 0.370 4.720 4.350 0.000 0.000 0.266 13 E C -1.732 174.889 176.600 0.035 0.000 0.889 13 E CA -0.448 56.025 56.400 0.121 0.000 0.756 13 E CB 1.414 31.189 29.700 0.125 0.000 1.131 13 E HN 0.379 nan 8.360 nan 0.000 0.411 14 Y N 3.281 123.734 120.300 0.255 0.000 2.345 14 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 14 Y C -0.311 175.776 175.900 0.313 0.000 0.959 14 Y CA -1.084 57.156 58.100 0.235 0.000 1.204 14 Y CB 0.709 39.251 38.460 0.137 0.000 1.135 14 Y HN 0.317 nan 8.280 nan 0.000 0.477 15 Y N 0.282 120.728 120.300 0.243 0.000 2.545 15 Y HA 1.033 5.583 4.550 0.000 0.000 0.348 15 Y C -0.209 175.851 175.900 0.265 0.000 1.002 15 Y CA -1.848 56.348 58.100 0.160 0.000 1.039 15 Y CB 1.699 40.211 38.460 0.087 0.000 1.271 15 Y HN 0.630 nan 8.280 nan 0.000 0.467 16 G N 0.338 109.294 108.800 0.260 0.000 2.706 16 G HA2 0.577 4.537 3.960 0.000 0.000 0.307 16 G HA3 0.577 4.537 3.960 0.000 0.000 0.307 16 G C -1.618 173.454 174.900 0.286 0.000 1.307 16 G CA -0.558 44.732 45.100 0.317 0.000 0.790 16 G HN 0.901 nan 8.290 nan 0.000 0.503 17 V N -0.027 120.042 119.914 0.258 0.000 2.837 17 V HA 0.841 4.961 4.120 0.000 0.000 0.310 17 V C 0.357 176.592 176.094 0.234 0.000 1.059 17 V CA -0.726 61.688 62.300 0.191 0.000 1.004 17 V CB 1.044 32.934 31.823 0.111 0.000 1.045 17 V HN 1.084 nan 8.190 nan 0.000 0.465 18 I N -1.189 119.481 120.570 0.166 0.000 3.004 18 I HA 0.788 4.958 4.170 0.000 0.000 0.305 18 I C -0.901 175.305 176.117 0.148 0.000 1.312 18 I CA -0.422 60.970 61.300 0.153 0.000 0.992 18 I CB 2.440 40.522 38.000 0.137 0.000 1.282 18 I HN 0.515 nan 8.210 nan 0.000 0.449 19 S N 4.383 120.162 115.700 0.131 0.000 2.500 19 S HA 0.794 5.264 4.470 0.000 0.000 0.301 19 S C -0.600 174.108 174.600 0.180 0.000 1.092 19 S CA -0.538 57.735 58.200 0.121 0.000 1.030 19 S CB 1.666 64.909 63.200 0.071 0.000 1.031 19 S HN 0.488 nan 8.310 nan 0.000 0.483 20 I N 1.615 122.354 120.570 0.283 0.000 2.828 20 I HA 0.794 4.964 4.170 0.000 0.000 0.302 20 I C 0.391 176.703 176.117 0.324 0.000 1.101 20 I CA -0.465 60.974 61.300 0.232 0.000 1.031 20 I CB 2.137 40.166 38.000 0.047 0.000 1.231 20 I HN 0.869 nan 8.210 nan 0.000 0.427 21 G N 2.780 111.750 108.800 0.283 0.000 2.661 21 G HA2 -0.041 3.919 3.960 0.000 0.000 0.685 21 G HA3 -0.041 3.919 3.960 0.000 0.000 0.685 21 G C -0.854 174.160 174.900 0.190 0.000 1.298 21 G CA -0.899 44.393 45.100 0.320 0.000 0.855 21 G HN 0.622 nan 8.290 nan 0.000 0.560 22 T N 3.316 117.964 114.554 0.157 0.000 2.906 22 T HA 0.660 5.010 4.350 0.000 0.000 0.302 22 T C -2.190 172.562 174.700 0.087 0.000 1.002 22 T CA -0.427 61.735 62.100 0.104 0.000 0.988 22 T CB 2.516 71.439 68.868 0.090 0.000 0.972 22 T HN 0.726 nan 8.240 nan 0.000 0.447 23 P HA 0.223 nan 4.420 nan 0.000 0.269 23 P C -2.804 174.538 177.300 0.070 0.000 1.215 23 P CA -1.354 61.779 63.100 0.055 0.000 0.780 23 P CB -0.212 31.508 31.700 0.033 0.000 0.898 24 P HA 0.153 nan 4.420 nan 0.000 0.271 24 P C -0.517 176.797 177.300 0.024 0.000 1.233 24 P CA 0.371 63.514 63.100 0.070 0.000 0.764 24 P CB 0.158 31.889 31.700 0.051 0.000 0.825 25 E N 1.306 121.535 120.200 0.049 0.000 2.167 25 E HA 0.325 4.675 4.350 0.000 0.000 0.284 25 E C -0.109 176.195 176.600 -0.493 0.000 1.016 25 E CA -0.552 55.767 56.400 -0.135 0.000 0.817 25 E CB 0.796 30.527 29.700 0.052 0.000 1.080 25 E HN 0.214 nan 8.360 nan 0.000 0.397 26 S N 3.141 118.487 115.700 -0.590 0.000 2.508 26 S HA 0.568 5.038 4.470 0.000 0.000 0.284 26 S C -1.218 172.923 174.600 -0.765 0.000 1.192 26 S CA -0.585 57.321 58.200 -0.491 0.000 1.070 26 S CB 0.189 63.270 63.200 -0.197 0.000 1.004 26 S HN 0.349 nan 8.310 nan 0.000 0.493 27 F N 2.585 122.561 119.950 0.044 0.000 2.588 27 F HA 0.493 5.020 4.527 0.000 0.000 0.310 27 F C 0.129 175.939 175.800 0.015 0.000 1.082 27 F CA -1.149 56.867 58.000 0.026 0.000 0.929 27 F CB 1.343 40.333 39.000 -0.017 0.000 1.254 27 F HN 0.173 nan 8.300 nan 0.000 0.455 28 K N 3.079 123.606 120.400 0.213 0.000 2.267 28 K HA 0.566 4.886 4.320 0.000 0.000 0.282 28 K C -0.785 175.861 176.600 0.077 0.000 1.078 28 K CA -0.304 56.093 56.287 0.185 0.000 0.903 28 K CB 1.376 34.039 32.500 0.271 0.000 1.111 28 K HN 0.575 nan 8.250 nan 0.000 0.475 29 V N 0.663 120.495 119.914 -0.136 0.000 2.823 29 V HA 0.490 4.610 4.120 0.000 0.000 0.312 29 V C -0.005 175.688 176.094 -0.668 0.000 1.072 29 V CA -1.464 60.579 62.300 -0.427 0.000 0.937 29 V CB 1.782 33.287 31.823 -0.529 0.000 1.013 29 V HN 0.615 nan 8.190 nan 0.000 0.430 30 I N 3.322 123.431 120.570 -0.768 0.000 2.471 30 I HA 0.414 4.584 4.170 0.000 0.000 0.286 30 I C -0.449 175.309 176.117 -0.598 0.000 1.079 30 I CA 0.135 61.035 61.300 -0.668 0.000 1.398 30 I CB 0.139 37.445 38.000 -1.156 0.000 1.403 30 I HN 0.541 nan 8.210 nan 0.000 0.530 31 F N 6.545 126.466 119.950 -0.047 0.000 2.509 31 F HA 0.233 4.760 4.527 0.000 0.000 0.350 31 F C 0.243 176.025 175.800 -0.029 0.000 1.220 31 F CA -0.260 57.763 58.000 0.039 0.000 1.151 31 F CB -0.438 38.731 39.000 0.282 0.000 1.379 31 F HN 0.465 nan 8.300 nan 0.000 0.610 32 D N 1.415 121.842 120.400 0.045 0.000 2.427 32 D HA 0.112 4.752 4.640 0.000 0.000 0.226 32 D C 1.172 177.494 176.300 0.036 0.000 1.076 32 D CA -0.242 53.757 54.000 -0.001 0.000 0.849 32 D CB 1.071 41.850 40.800 -0.034 0.000 1.052 32 D HN 0.462 nan 8.370 nan 0.000 0.515 33 T N -0.040 114.513 114.554 -0.002 0.000 3.085 33 T HA 0.080 4.430 4.350 0.000 0.000 0.263 33 T C 1.565 176.439 174.700 0.290 0.000 1.127 33 T CA 0.473 62.623 62.100 0.085 0.000 1.103 33 T CB 0.112 68.911 68.868 -0.114 0.000 0.921 33 T HN 0.304 nan 8.240 nan 0.000 0.510 34 G N 0.913 109.859 108.800 0.244 0.000 3.189 34 G HA2 0.424 4.384 3.960 0.000 0.000 0.225 34 G HA3 0.424 4.384 3.960 0.000 0.000 0.225 34 G C 0.275 175.368 174.900 0.322 0.000 1.159 34 G CA 0.114 45.432 45.100 0.363 0.000 0.763 34 G HN 0.790 nan 8.290 nan 0.000 0.549 35 S N -1.904 113.919 115.700 0.205 0.000 2.607 35 S HA 0.606 5.076 4.470 0.000 0.000 0.273 35 S C 0.112 174.772 174.600 0.100 0.000 1.148 35 S CA -0.269 58.012 58.200 0.135 0.000 0.833 35 S CB 1.909 65.223 63.200 0.190 0.000 1.130 35 S HN -0.074 nan 8.310 nan 0.000 0.470 36 S N 0.605 116.339 115.700 0.057 0.000 2.603 36 S HA 0.303 4.773 4.470 0.000 0.000 0.232 36 S C 0.174 174.806 174.600 0.054 0.000 1.016 36 S CA -0.389 57.842 58.200 0.052 0.000 0.976 36 S CB -0.361 62.854 63.200 0.026 0.000 0.921 36 S HN 0.733 nan 8.310 nan 0.000 0.516 37 N N 1.187 119.934 118.700 0.079 0.000 2.434 37 N HA 0.487 5.227 4.740 0.000 0.000 0.266 37 N C -1.032 174.549 175.510 0.119 0.000 1.223 37 N CA -0.430 52.685 53.050 0.108 0.000 0.972 37 N CB 0.701 39.268 38.487 0.133 0.000 1.207 37 N HN 0.101 nan 8.380 nan 0.000 0.525 38 L N 2.168 123.454 121.223 0.106 0.000 2.356 38 L HA 0.584 4.924 4.340 0.000 0.000 0.277 38 L C -1.559 175.363 176.870 0.087 0.000 0.996 38 L CA -0.489 54.347 54.840 -0.006 0.000 0.822 38 L CB 0.612 42.640 42.059 -0.051 0.000 1.256 38 L HN 0.760 nan 8.230 nan 0.000 0.413 39 W N 4.527 125.780 121.300 -0.079 0.000 3.074 39 W HA 0.709 5.369 4.660 0.000 0.000 0.332 39 W C -2.527 173.896 176.519 -0.160 0.000 1.253 39 W CA -0.826 56.461 57.345 -0.097 0.000 1.180 39 W CB 1.340 30.792 29.460 -0.013 0.000 1.445 39 W HN 0.351 nan 8.180 nan 0.000 0.573 40 V N 1.348 121.279 119.914 0.029 0.000 3.087 40 V HA 0.385 4.505 4.120 0.000 0.000 0.306 40 V C -0.154 175.985 176.094 0.075 0.000 1.187 40 V CA -0.515 61.646 62.300 -0.232 0.000 0.999 40 V CB 2.095 33.512 31.823 -0.675 0.000 1.049 40 V HN 0.737 nan 8.190 nan 0.000 0.431 41 S N 3.030 118.777 115.700 0.078 0.000 2.558 41 S HA 0.415 4.885 4.470 0.000 0.000 0.288 41 S C 0.006 174.671 174.600 0.109 0.000 1.318 41 S CA 0.584 58.885 58.200 0.168 0.000 1.056 41 S CB 0.244 63.559 63.200 0.193 0.000 0.853 41 S HN 1.515 nan 8.310 nan 0.000 0.505 42 S N 3.000 118.755 115.700 0.092 0.000 2.632 42 S HA 0.474 4.944 4.470 0.000 0.000 0.289 42 S C 0.224 174.872 174.600 0.080 0.000 1.115 42 S CA -0.805 57.434 58.200 0.065 0.000 0.889 42 S CB 1.469 64.611 63.200 -0.097 0.000 1.116 42 S HN 0.507 nan 8.310 nan 0.000 0.486 43 S N 0.643 116.400 115.700 0.095 0.000 2.954 43 S HA 0.083 4.553 4.470 0.000 0.000 0.234 43 S C 0.409 175.160 174.600 0.252 0.000 0.978 43 S CA -0.027 58.252 58.200 0.132 0.000 1.045 43 S CB -0.982 62.256 63.200 0.063 0.000 0.807 43 S HN 0.754 nan 8.310 nan 0.000 0.508 44 H N -1.840 117.248 119.070 0.031 0.000 2.755 44 H HA 0.255 4.811 4.556 0.000 0.000 0.273 44 H C 0.328 175.675 175.328 0.032 0.000 1.055 44 H CA -0.553 55.512 56.048 0.028 0.000 1.191 44 H CB 0.517 30.302 29.762 0.038 0.000 1.536 44 H HN 0.325 nan 8.280 nan 0.000 0.529 45 c N 1.026 119.723 118.600 0.162 0.000 2.382 45 c HA 0.409 4.979 4.570 0.000 0.000 0.327 45 c C 0.873 175.009 174.090 0.077 0.000 1.250 45 c CA -0.153 56.236 56.329 0.100 0.000 1.707 45 c CB 0.761 43.320 42.510 0.081 0.000 2.272 45 c HN 0.384 nan 8.230 nan 0.000 0.506 46 S N 2.673 118.408 115.700 0.058 0.000 2.937 46 S HA 0.330 4.800 4.470 0.000 0.000 0.252 46 S C 0.487 175.107 174.600 0.034 0.000 1.022 46 S CA 0.077 58.303 58.200 0.043 0.000 1.079 46 S CB 0.274 63.495 63.200 0.034 0.000 1.035 46 S HN 1.048 nan 8.310 nan 0.000 0.594 47 A N 1.605 124.447 122.820 0.036 0.000 2.307 47 A HA 0.226 4.546 4.320 0.000 0.000 0.271 47 A C 1.373 178.974 177.584 0.029 0.000 1.188 47 A CA 0.098 52.152 52.037 0.028 0.000 0.810 47 A CB 0.055 19.072 19.000 0.028 0.000 1.123 47 A HN 0.371 nan 8.150 nan 0.000 0.509 48 Q N -1.183 118.632 119.800 0.024 0.000 2.187 48 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 48 Q C 2.067 178.080 176.000 0.022 0.000 0.957 48 Q CA 1.219 57.033 55.803 0.018 0.000 0.857 48 Q CB -0.260 28.486 28.738 0.014 0.000 0.929 48 Q HN 0.835 nan 8.270 nan 0.000 0.453 49 A N 0.230 123.076 122.820 0.044 0.000 1.877 49 A HA -0.211 4.109 4.320 0.000 0.000 0.216 49 A C 2.322 179.984 177.584 0.130 0.000 1.186 49 A CA 1.501 53.587 52.037 0.081 0.000 0.620 49 A CB -1.105 17.941 19.000 0.078 0.000 0.822 49 A HN 0.600 nan 8.150 nan 0.000 0.443 50 c N -0.682 117.981 118.600 0.105 0.000 2.425 50 c HA -0.062 4.508 4.570 0.000 0.000 0.277 50 c C 3.259 177.398 174.090 0.082 0.000 1.280 50 c CA 1.348 57.746 56.329 0.115 0.000 1.744 50 c CB -1.277 41.285 42.510 0.087 0.000 1.989 50 c HN 0.618 nan 8.230 nan 0.000 0.491 51 S N 1.592 117.316 115.700 0.040 0.000 2.399 51 S HA -0.128 4.342 4.470 0.000 0.000 0.231 51 S C 1.447 176.028 174.600 -0.032 0.000 1.022 51 S CA 1.505 59.711 58.200 0.010 0.000 0.983 51 S CB -0.476 62.719 63.200 -0.008 0.000 0.803 51 S HN 0.844 nan 8.310 nan 0.000 0.480 52 N N -0.043 118.603 118.700 -0.091 0.000 2.236 52 N HA 0.034 4.774 4.740 0.000 0.000 0.196 52 N C -0.094 175.163 175.510 -0.423 0.000 1.114 52 N CA 0.007 52.923 53.050 -0.223 0.000 0.859 52 N CB 0.206 38.550 38.487 -0.237 0.000 0.982 52 N HN 0.341 nan 8.380 nan 0.000 0.493 53 H N 1.049 120.117 119.070 -0.003 0.000 2.570 53 H HA 0.235 4.791 4.556 0.000 0.000 0.342 53 H C -0.337 175.028 175.328 0.062 0.000 1.245 53 H CA -0.524 55.531 56.048 0.010 0.000 1.318 53 H CB 1.217 30.981 29.762 0.004 0.000 1.694 53 H HN 0.026 nan 8.280 nan 0.000 0.592 54 N N 1.781 120.653 118.700 0.287 0.000 2.406 54 N HA 0.002 4.743 4.740 0.000 0.000 0.251 54 N C -0.885 174.826 175.510 0.336 0.000 1.069 54 N CA -0.089 53.112 53.050 0.252 0.000 0.947 54 N CB 0.402 39.034 38.487 0.242 0.000 1.111 54 N HN 0.387 nan 8.380 nan 0.000 0.497 55 K N 2.820 123.371 120.400 0.251 0.000 2.174 55 K HA 0.179 4.499 4.320 0.000 0.000 0.275 55 K C -0.231 176.571 176.600 0.338 0.000 1.015 55 K CA -0.571 55.867 56.287 0.252 0.000 0.933 55 K CB 1.309 33.896 32.500 0.145 0.000 1.025 55 K HN 0.351 nan 8.250 nan 0.000 0.463 56 F N 2.952 123.007 119.950 0.174 0.000 2.424 56 F HA 0.165 4.692 4.527 0.000 0.000 0.356 56 F C 0.012 175.844 175.800 0.053 0.000 1.110 56 F CA -0.478 57.622 58.000 0.167 0.000 1.161 56 F CB 0.735 39.655 39.000 -0.134 0.000 1.115 56 F HN 0.150 nan 8.300 nan 0.000 0.507 57 K N 9.299 129.223 120.400 -0.793 0.000 2.347 57 K HA 0.370 4.690 4.320 0.000 0.000 0.262 57 K C -2.232 173.816 176.600 -0.920 0.000 1.052 57 K CA -2.821 53.093 56.287 -0.622 0.000 0.946 57 K CB 1.330 33.651 32.500 -0.298 0.000 1.220 57 K HN 0.275 nan 8.250 nan 0.000 0.450 58 P HA -0.062 nan 4.420 nan 0.000 0.222 58 P C 0.734 177.856 177.300 -0.296 0.000 1.147 58 P CA 0.720 63.406 63.100 -0.690 0.000 0.790 58 P CB 0.448 31.690 31.700 -0.762 0.000 0.780 59 R N -0.305 120.086 120.500 -0.182 0.000 2.236 59 R HA 0.044 4.384 4.340 0.000 0.000 0.208 59 R C 1.408 177.675 176.300 -0.054 0.000 1.036 59 R CA 0.786 56.847 56.100 -0.064 0.000 1.001 59 R CB -0.521 29.743 30.300 -0.060 0.000 0.896 59 R HN 0.473 nan 8.270 nan 0.000 0.464 60 Q N -0.371 119.364 119.800 -0.108 0.000 2.175 60 Q HA 0.175 4.515 4.340 0.000 0.000 0.225 60 Q C -0.331 175.659 176.000 -0.016 0.000 0.837 60 Q CA -0.086 55.681 55.803 -0.061 0.000 1.032 60 Q CB 1.106 29.794 28.738 -0.082 0.000 1.137 60 Q HN -0.099 nan 8.270 nan 0.000 0.483 61 S N 0.551 116.264 115.700 0.022 0.000 2.756 61 S HA 0.196 4.666 4.470 0.000 0.000 0.303 61 S C 0.640 175.331 174.600 0.151 0.000 1.135 61 S CA -0.577 57.695 58.200 0.121 0.000 1.066 61 S CB 1.103 64.441 63.200 0.231 0.000 1.008 61 S HN 0.277 nan 8.310 nan 0.000 0.482 62 S N 2.756 118.525 115.700 0.116 0.000 2.660 62 S HA 0.000 4.471 4.470 0.000 0.000 0.223 62 S C 1.113 175.780 174.600 0.112 0.000 0.963 62 S CA 0.612 58.874 58.200 0.103 0.000 0.932 62 S CB -0.581 62.660 63.200 0.069 0.000 0.775 62 S HN 0.814 nan 8.310 nan 0.000 0.531 63 T N -2.641 112.001 114.554 0.147 0.000 3.044 63 T HA 0.256 4.606 4.350 0.000 0.000 0.260 63 T C 0.052 174.859 174.700 0.178 0.000 1.019 63 T CA -0.527 61.654 62.100 0.134 0.000 0.921 63 T CB -0.495 68.442 68.868 0.114 0.000 1.053 63 T HN 0.436 nan 8.240 nan 0.000 0.533 64 Y N 2.104 122.472 120.300 0.113 0.000 2.346 64 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 64 Y C -0.794 175.164 175.900 0.096 0.000 1.178 64 Y CA -0.855 57.325 58.100 0.132 0.000 1.331 64 Y CB 0.836 39.415 38.460 0.199 0.000 1.253 64 Y HN -0.047 nan 8.280 nan 0.000 0.529 65 V N 6.621 126.049 119.914 -0.811 0.000 2.524 65 V HA 0.207 4.327 4.120 0.000 0.000 0.297 65 V C -0.369 175.231 176.094 -0.823 0.000 1.035 65 V CA -1.111 60.861 62.300 -0.546 0.000 0.867 65 V CB 1.385 33.059 31.823 -0.248 0.000 1.004 65 V HN 0.778 nan 8.190 nan 0.000 0.426 66 E N 2.191 122.086 120.200 -0.508 0.000 2.318 66 E HA 0.558 4.908 4.350 0.000 0.000 0.265 66 E C -0.825 175.728 176.600 -0.078 0.000 1.069 66 E CA -0.192 56.082 56.400 -0.209 0.000 0.893 66 E CB 1.748 31.538 29.700 0.149 0.000 1.076 66 E HN 0.719 nan 8.360 nan 0.000 0.414 67 T N 0.939 115.492 114.554 -0.002 0.000 2.881 67 T HA 0.310 4.660 4.350 0.000 0.000 0.291 67 T C 0.722 175.456 174.700 0.056 0.000 0.990 67 T CA -0.580 61.529 62.100 0.014 0.000 0.976 67 T CB 1.633 70.508 68.868 0.011 0.000 0.970 67 T HN 0.527 nan 8.240 nan 0.000 0.438 68 G N 1.709 110.537 108.800 0.046 0.000 2.776 68 G HA2 -0.051 3.909 3.960 0.000 0.000 0.209 68 G HA3 -0.051 3.909 3.960 0.000 0.000 0.209 68 G C 0.675 175.604 174.900 0.049 0.000 1.145 68 G CA 0.049 45.183 45.100 0.057 0.000 0.791 68 G HN 0.501 nan 8.290 nan 0.000 0.530 69 K N 1.922 122.344 120.400 0.037 0.000 2.472 69 K HA 0.080 4.400 4.320 0.000 0.000 0.280 69 K C 0.678 177.297 176.600 0.032 0.000 1.028 69 K CA 0.304 56.607 56.287 0.026 0.000 1.045 69 K CB 0.380 32.889 32.500 0.016 0.000 0.902 69 K HN 0.311 nan 8.250 nan 0.000 0.478 70 T N -0.715 113.852 114.554 0.022 0.000 2.902 70 T HA 0.483 4.833 4.350 0.000 0.000 0.280 70 T C -0.076 174.622 174.700 -0.005 0.000 0.992 70 T CA -0.927 61.183 62.100 0.017 0.000 1.015 70 T CB 1.776 70.653 68.868 0.015 0.000 1.044 70 T HN 0.271 nan 8.240 nan 0.000 0.520 71 V N 0.387 120.288 119.914 -0.021 0.000 2.962 71 V HA 0.664 4.784 4.120 0.000 0.000 0.313 71 V C -1.805 174.248 176.094 -0.069 0.000 1.099 71 V CA -0.888 61.382 62.300 -0.049 0.000 0.971 71 V CB 2.321 34.110 31.823 -0.057 0.000 1.028 71 V HN 1.211 nan 8.190 nan 0.000 0.430 72 D N 4.067 124.417 120.400 -0.082 0.000 2.469 72 D HA 0.566 5.206 4.640 0.000 0.000 0.251 72 D C -1.067 175.153 176.300 -0.133 0.000 1.173 72 D CA -0.364 53.584 54.000 -0.087 0.000 0.882 72 D CB 1.392 42.157 40.800 -0.060 0.000 1.129 72 D HN 0.642 nan 8.370 nan 0.000 0.549 73 L N 1.957 123.067 121.223 -0.189 0.000 2.406 73 L HA 0.669 5.009 4.340 0.000 0.000 0.270 73 L C -0.701 176.006 176.870 -0.273 0.000 0.982 73 L CA -0.557 54.093 54.840 -0.317 0.000 0.843 73 L CB 1.893 43.687 42.059 -0.442 0.000 1.225 73 L HN 0.206 nan 8.230 nan 0.000 0.412 74 T N 2.689 117.144 114.554 -0.164 0.000 2.799 74 T HA 0.469 4.819 4.350 0.000 0.000 0.286 74 T C -0.293 174.370 174.700 -0.061 0.000 0.973 74 T CA 0.081 62.181 62.100 0.000 0.000 1.035 74 T CB 0.343 69.227 68.868 0.026 0.000 0.932 74 T HN 0.556 nan 8.240 nan 0.000 0.469 75 Y N 2.500 122.814 120.300 0.023 0.000 2.756 75 Y HA 0.401 4.951 4.550 0.000 0.000 0.300 75 Y C 1.508 177.457 175.900 0.082 0.000 1.113 75 Y CA -0.723 57.418 58.100 0.067 0.000 1.291 75 Y CB -0.044 38.479 38.460 0.105 0.000 1.175 75 Y HN 0.961 nan 8.280 nan 0.000 0.534 76 G N 1.615 110.525 108.800 0.185 0.000 2.392 76 G HA2 -0.254 3.706 3.960 0.000 0.000 0.290 76 G HA3 -0.254 3.706 3.960 0.000 0.000 0.290 76 G C 0.219 175.220 174.900 0.169 0.000 1.032 76 G CA 0.127 45.318 45.100 0.151 0.000 1.269 76 G HN 0.912 nan 8.290 nan 0.000 0.511 77 T N -2.391 112.250 114.554 0.145 0.000 1.078 77 T HA 0.337 4.688 4.350 0.000 0.000 0.725 77 T C 0.999 175.787 174.700 0.146 0.000 0.986 77 T CA 1.191 63.368 62.100 0.129 0.000 3.841 77 T CB -0.597 68.319 68.868 0.079 0.000 2.111 77 T HN 2.270 nan 8.240 nan 0.000 0.364 78 G N 1.164 110.063 108.800 0.166 0.000 2.563 78 G HA2 0.826 4.786 3.960 0.000 0.000 0.302 78 G HA3 0.826 4.786 3.960 0.000 0.000 0.302 78 G C 0.056 175.131 174.900 0.290 0.000 1.301 78 G CA -0.612 44.539 45.100 0.085 0.000 0.965 78 G HN 1.684 nan 8.290 nan 0.000 0.480 79 G N 0.308 109.221 108.800 0.189 0.000 4.193 79 G HA2 0.537 4.497 3.960 0.000 0.000 0.265 79 G HA3 0.537 4.497 3.960 0.000 0.000 0.265 79 G C -0.298 174.623 174.900 0.035 0.000 3.257 79 G CA -0.273 44.899 45.100 0.120 0.000 0.596 79 G HN 0.778 nan 8.290 nan 0.000 0.281 80 M N -0.887 118.727 119.600 0.024 0.000 2.705 80 M HA 0.950 5.430 4.480 0.000 0.000 0.272 80 M C -0.104 176.129 176.300 -0.112 0.000 1.172 80 M CA -1.403 53.843 55.300 -0.089 0.000 0.901 80 M CB 0.753 33.212 32.600 -0.236 0.000 1.516 80 M HN 0.038 nan 8.290 nan 0.000 0.530 81 R N -1.101 119.325 120.500 -0.123 0.000 2.686 81 R HA 0.895 5.235 4.340 0.000 0.000 0.286 81 R C -0.929 175.311 176.300 -0.100 0.000 0.969 81 R CA -0.039 56.006 56.100 -0.092 0.000 0.898 81 R CB 2.085 32.358 30.300 -0.044 0.000 1.183 81 R HN 1.088 nan 8.270 nan 0.000 0.456 82 G N 1.694 110.452 108.800 -0.071 0.000 2.682 82 G HA2 0.591 4.551 3.960 0.000 0.000 0.290 82 G HA3 0.591 4.551 3.960 0.000 0.000 0.290 82 G C -1.720 173.186 174.900 0.009 0.000 1.425 82 G CA -0.531 44.545 45.100 -0.039 0.000 0.807 82 G HN 0.536 nan 8.290 nan 0.000 0.482 83 I N 0.098 120.690 120.570 0.037 0.000 2.582 83 I HA 0.443 4.613 4.170 0.000 0.000 0.292 83 I C -1.001 175.166 176.117 0.083 0.000 1.066 83 I CA -0.993 60.356 61.300 0.081 0.000 1.053 83 I CB 1.854 39.952 38.000 0.163 0.000 1.241 83 I HN 0.204 nan 8.210 nan 0.000 0.421 84 L N 6.059 127.331 121.223 0.082 0.000 2.371 84 L HA 0.725 5.065 4.340 0.000 0.000 0.272 84 L C 0.571 177.510 176.870 0.116 0.000 1.124 84 L CA 0.020 54.906 54.840 0.077 0.000 0.816 84 L CB 0.626 42.710 42.059 0.042 0.000 1.129 84 L HN 0.768 nan 8.230 nan 0.000 0.448 85 G N 2.076 110.948 108.800 0.121 0.000 2.687 85 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 85 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 85 G C -1.648 173.266 174.900 0.022 0.000 1.420 85 G CA -0.316 44.847 45.100 0.105 0.000 0.796 85 G HN 0.381 nan 8.290 nan 0.000 0.485 86 Q N -0.193 119.539 119.800 -0.113 0.000 2.304 86 Q HA 0.609 4.949 4.340 0.000 0.000 0.270 86 Q C -1.487 174.496 176.000 -0.030 0.000 1.035 86 Q CA -0.545 55.208 55.803 -0.083 0.000 0.781 86 Q CB 2.652 31.318 28.738 -0.120 0.000 1.261 86 Q HN 0.573 nan 8.270 nan 0.000 0.444 87 D N -0.005 120.434 120.400 0.065 0.000 2.665 87 D HA 0.325 4.965 4.640 0.000 0.000 0.287 87 D C -1.087 175.258 176.300 0.074 0.000 1.266 87 D CA -0.427 53.653 54.000 0.133 0.000 0.830 87 D CB 1.976 42.970 40.800 0.324 0.000 1.356 87 D HN 0.381 nan 8.370 nan 0.000 0.437 88 T N 0.716 115.321 114.554 0.085 0.000 2.814 88 T HA 0.458 4.808 4.350 0.000 0.000 0.297 88 T C -0.144 174.589 174.700 0.054 0.000 0.956 88 T CA -0.238 61.897 62.100 0.059 0.000 1.123 88 T CB 0.576 69.484 68.868 0.066 0.000 0.902 88 T HN 0.129 nan 8.240 nan 0.000 0.528 89 V N 3.236 123.170 119.914 0.033 0.000 2.495 89 V HA 0.571 4.691 4.120 0.000 0.000 0.298 89 V C 0.131 176.248 176.094 0.038 0.000 1.031 89 V CA -0.800 61.520 62.300 0.032 0.000 0.871 89 V CB 1.938 33.764 31.823 0.005 0.000 0.988 89 V HN 0.858 nan 8.190 nan 0.000 0.432 90 S N 3.713 119.444 115.700 0.052 0.000 2.454 90 S HA 0.803 5.273 4.470 0.000 0.000 0.306 90 S C -0.913 173.723 174.600 0.061 0.000 1.100 90 S CA -0.435 57.794 58.200 0.048 0.000 1.087 90 S CB 1.322 64.551 63.200 0.049 0.000 1.019 90 S HN 0.546 nan 8.310 nan 0.000 0.480 91 V N 3.838 123.782 119.914 0.050 0.000 2.488 91 V HA 0.641 4.761 4.120 0.000 0.000 0.293 91 V C 0.965 177.069 176.094 0.018 0.000 1.027 91 V CA -0.202 62.133 62.300 0.058 0.000 0.862 91 V CB 0.681 32.537 31.823 0.056 0.000 1.008 91 V HN 1.284 nan 8.190 nan 0.000 0.428 92 G N 2.867 111.673 108.800 0.009 0.000 2.168 92 G HA2 0.211 4.171 3.960 0.000 0.000 0.257 92 G HA3 0.211 4.171 3.960 0.000 0.000 0.257 92 G C 0.798 175.697 174.900 -0.002 0.000 0.997 92 G CA 0.354 45.442 45.100 -0.020 0.000 0.708 92 G HN 2.589 nan 8.290 nan 0.000 0.520 93 G N -2.104 106.703 108.800 0.011 0.000 2.885 93 G HA2 0.492 4.452 3.960 0.000 0.000 0.685 93 G HA3 0.492 4.452 3.960 0.000 0.000 0.685 93 G C 1.379 176.287 174.900 0.013 0.000 1.216 93 G CA 0.849 45.956 45.100 0.012 0.000 0.790 93 G HN 2.161 nan 8.290 nan 0.000 0.631 94 G N 0.262 109.071 108.800 0.015 0.000 2.333 94 G HA2 0.012 3.972 3.960 0.000 0.000 0.332 94 G HA3 0.012 3.972 3.960 0.000 0.000 0.332 94 G C 1.403 176.312 174.900 0.014 0.000 0.727 94 G CA 1.799 46.908 45.100 0.016 0.000 0.753 94 G HN 2.195 nan 8.290 nan 0.000 0.495 95 S N -2.306 113.402 115.700 0.013 0.000 2.539 95 S HA 0.198 4.668 4.470 0.000 0.000 0.226 95 S C 0.385 174.987 174.600 0.005 0.000 1.054 95 S CA -0.080 58.124 58.200 0.007 0.000 0.910 95 S CB 0.983 64.185 63.200 0.004 0.000 0.818 95 S HN 0.279 nan 8.310 nan 0.000 0.490 96 D N 3.467 123.872 120.400 0.009 0.000 2.440 96 D HA 0.370 5.010 4.640 0.000 0.000 0.252 96 D C -3.021 173.284 176.300 0.008 0.000 1.180 96 D CA -1.357 52.644 54.000 0.002 0.000 0.894 96 D CB 2.589 43.389 40.800 0.001 0.000 1.111 96 D HN 0.178 nan 8.370 nan 0.000 0.544 97 P HA 0.190 nan 4.420 nan 0.000 0.281 97 P C -0.081 177.222 177.300 0.005 0.000 1.249 97 P CA -0.245 62.862 63.100 0.012 0.000 0.810 97 P CB 0.947 32.655 31.700 0.013 0.000 1.008 98 N N -0.825 117.879 118.700 0.006 0.000 2.758 98 N HA -0.197 4.543 4.740 0.000 0.000 0.248 98 N C -0.330 175.176 175.510 -0.008 0.000 1.076 98 N CA 0.571 53.618 53.050 -0.005 0.000 0.696 98 N CB -0.909 37.572 38.487 -0.010 0.000 0.979 98 N HN 0.561 nan 8.380 nan 0.000 0.550 99 Q N 1.655 121.454 119.800 -0.002 0.000 2.322 99 Q HA 0.230 4.570 4.340 0.000 0.000 0.256 99 Q C -0.289 175.707 176.000 -0.008 0.000 0.960 99 Q CA -0.016 55.783 55.803 -0.006 0.000 0.934 99 Q CB 0.718 29.452 28.738 -0.006 0.000 1.200 99 Q HN 0.203 nan 8.270 nan 0.000 0.435 100 E N 4.660 124.855 120.200 -0.008 0.000 2.265 100 E HA 0.220 4.570 4.350 0.000 0.000 0.272 100 E C -0.945 175.653 176.600 -0.003 0.000 1.067 100 E CA -0.140 56.258 56.400 -0.003 0.000 0.900 100 E CB 0.190 29.890 29.700 -0.000 0.000 1.017 100 E HN 0.623 nan 8.360 nan 0.000 0.431 101 L N 1.793 123.015 121.223 -0.001 0.000 2.333 101 L HA 0.733 5.073 4.340 0.000 0.000 0.269 101 L C 0.393 177.278 176.870 0.025 0.000 1.010 101 L CA -1.264 53.562 54.840 -0.024 0.000 0.818 101 L CB 1.676 43.659 42.059 -0.126 0.000 1.306 101 L HN 0.400 nan 8.230 nan 0.000 0.430 102 G N 0.316 109.146 108.800 0.050 0.000 2.372 102 G HA2 0.586 4.546 3.960 0.000 0.000 0.323 102 G HA3 0.586 4.546 3.960 0.000 0.000 0.323 102 G C -0.947 173.993 174.900 0.067 0.000 1.152 102 G CA -0.378 44.776 45.100 0.089 0.000 0.906 102 G HN 0.668 nan 8.290 nan 0.000 0.460 103 E N 1.395 121.604 120.200 0.014 0.000 2.151 103 E HA 0.332 4.682 4.350 0.000 0.000 0.275 103 E C 0.048 176.615 176.600 -0.055 0.000 0.936 103 E CA -0.500 55.860 56.400 -0.067 0.000 0.777 103 E CB 1.691 31.260 29.700 -0.220 0.000 1.108 103 E HN 0.554 nan 8.360 nan 0.000 0.401 104 S N 2.524 118.234 115.700 0.017 0.000 2.585 104 S HA 0.096 4.566 4.470 0.000 0.000 0.273 104 S C 0.629 175.227 174.600 -0.003 0.000 1.339 104 S CA -0.595 57.602 58.200 -0.006 0.000 1.028 104 S CB 1.639 64.844 63.200 0.009 0.000 0.906 104 S HN 0.463 nan 8.310 nan 0.000 0.528 105 Q N 0.631 120.435 119.800 0.006 0.000 2.511 105 Q HA 0.218 4.558 4.340 0.000 0.000 0.236 105 Q C -0.043 175.975 176.000 0.030 0.000 0.893 105 Q CA 0.946 56.780 55.803 0.051 0.000 0.947 105 Q CB 0.173 28.941 28.738 0.049 0.000 1.110 105 Q HN 0.944 nan 8.270 nan 0.000 0.591 106 T N -0.197 114.354 114.554 -0.006 0.000 3.109 106 T HA 0.573 4.923 4.350 0.000 0.000 0.311 106 T C -0.810 173.867 174.700 -0.040 0.000 1.011 106 T CA -0.657 61.438 62.100 -0.008 0.000 1.026 106 T CB 1.987 70.851 68.868 -0.007 0.000 1.047 106 T HN -0.113 nan 8.240 nan 0.000 0.448 107 E N 3.485 123.671 120.200 -0.023 0.000 2.402 107 E HA 0.399 4.749 4.350 0.000 0.000 0.244 107 E C -2.598 173.997 176.600 -0.008 0.000 0.945 107 E CA -1.654 54.720 56.400 -0.045 0.000 0.774 107 E CB 2.197 31.888 29.700 -0.016 0.000 1.296 107 E HN 0.431 nan 8.360 nan 0.000 0.414 108 P HA 0.717 nan 4.420 nan 0.000 0.310 108 P C -0.467 176.845 177.300 0.020 0.000 1.292 108 P CA -0.620 62.488 63.100 0.014 0.000 0.861 108 P CB 2.087 33.794 31.700 0.011 0.000 1.337 109 G N -0.404 108.418 108.800 0.037 0.000 2.627 109 G HA2 0.096 4.056 3.960 0.000 0.000 0.680 109 G HA3 0.096 4.056 3.960 0.000 0.000 0.680 109 G C -3.095 171.855 174.900 0.084 0.000 1.341 109 G CA -0.818 44.314 45.100 0.052 0.000 0.835 109 G HN 0.407 nan 8.290 nan 0.000 0.643 110 P HA 0.467 nan 4.420 nan 0.000 0.220 110 P C -0.008 177.376 177.300 0.141 0.000 1.778 110 P CA 0.072 63.218 63.100 0.076 0.000 0.912 110 P CB -0.254 31.446 31.700 0.001 0.000 1.861 111 F N -0.951 118.986 119.950 -0.022 0.000 2.656 111 F HA 0.026 4.553 4.527 0.000 0.000 0.384 111 F C 1.837 177.594 175.800 -0.072 0.000 0.822 111 F CA 0.181 58.156 58.000 -0.042 0.000 0.994 111 F CB -0.213 38.770 39.000 -0.027 0.000 1.019 111 F HN -0.152 nan 8.300 nan 0.000 0.611 112 Q N 1.068 120.905 119.800 0.063 0.000 2.030 112 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 112 Q C 2.376 178.346 176.000 -0.050 0.000 0.986 112 Q CA 1.778 57.546 55.803 -0.058 0.000 0.843 112 Q CB -1.023 27.722 28.738 0.012 0.000 0.904 112 Q HN 0.345 nan 8.270 nan 0.000 0.420 113 A N 1.466 124.308 122.820 0.036 0.000 1.881 113 A HA -0.221 4.099 4.320 0.000 0.000 0.219 113 A C 2.205 179.768 177.584 -0.035 0.000 1.215 113 A CA 2.827 54.885 52.037 0.036 0.000 0.648 113 A CB -0.887 18.140 19.000 0.045 0.000 0.832 113 A HN 0.434 nan 8.150 nan 0.000 0.455 114 A N -1.327 121.429 122.820 -0.106 0.000 2.275 114 A HA 0.627 4.947 4.320 0.000 0.000 0.212 114 A C 1.221 178.343 177.584 -0.770 0.000 1.201 114 A CA 0.790 52.666 52.037 -0.268 0.000 0.843 114 A CB -0.881 18.155 19.000 0.060 0.000 0.873 114 A HN 1.202 nan 8.150 nan 0.000 0.492 115 A N 0.908 123.161 122.820 -0.945 0.000 2.466 115 A HA 0.454 4.774 4.320 0.000 0.000 0.238 115 A C -1.178 175.915 177.584 -0.819 0.000 1.074 115 A CA -0.502 50.842 52.037 -1.156 0.000 0.774 115 A CB 0.125 18.282 19.000 -1.406 0.000 1.015 115 A HN 0.224 nan 8.150 nan 0.000 0.498 116 P HA 0.168 nan 4.420 nan 0.000 0.267 116 P C -0.317 176.646 177.300 -0.561 0.000 1.289 116 P CA 0.235 62.980 63.100 -0.590 0.000 0.866 116 P CB -0.092 31.149 31.700 -0.764 0.000 1.309 117 F N -1.418 118.237 119.950 -0.491 0.000 2.483 117 F HA 0.572 5.099 4.527 0.000 0.000 0.329 117 F C 0.915 176.419 175.800 -0.493 0.000 1.064 117 F CA -1.168 56.605 58.000 -0.379 0.000 0.986 117 F CB 0.345 39.142 39.000 -0.337 0.000 1.218 117 F HN -0.397 nan 8.300 nan 0.000 0.484 118 D N 0.479 120.815 120.400 -0.108 0.000 2.348 118 D HA 0.263 4.903 4.640 0.000 0.000 0.211 118 D C 0.735 176.891 176.300 -0.241 0.000 0.998 118 D CA 0.814 54.696 54.000 -0.198 0.000 0.873 118 D CB 0.796 41.661 40.800 0.108 0.000 0.925 118 D HN 0.807 nan 8.370 nan 0.000 0.524 119 G N 0.025 108.630 108.800 -0.325 0.000 2.554 119 G HA2 0.549 4.509 3.960 0.000 0.000 0.306 119 G HA3 0.549 4.509 3.960 0.000 0.000 0.306 119 G C -1.686 172.616 174.900 -0.996 0.000 1.320 119 G CA -0.711 43.765 45.100 -1.040 0.000 0.800 119 G HN -0.011 nan 8.290 nan 0.000 0.481 120 I N 0.454 120.143 120.570 -1.469 0.000 2.498 120 I HA 0.438 4.608 4.170 0.000 0.000 0.290 120 I C -0.946 174.800 176.117 -0.618 0.000 1.032 120 I CA -0.675 60.076 61.300 -0.915 0.000 1.073 120 I CB 2.284 39.947 38.000 -0.562 0.000 1.251 120 I HN 0.329 nan 8.210 nan 0.000 0.426 121 L N 5.705 126.664 121.223 -0.441 0.000 2.283 121 L HA 0.612 4.952 4.340 0.000 0.000 0.281 121 L C 0.317 177.129 176.870 -0.096 0.000 1.033 121 L CA -0.227 54.471 54.840 -0.237 0.000 0.848 121 L CB 0.830 42.777 42.059 -0.187 0.000 1.226 121 L HN 0.733 nan 8.230 nan 0.000 0.429 122 G N 4.624 113.408 108.800 -0.028 0.000 2.370 122 G HA2 0.393 4.353 3.960 0.000 0.000 0.272 122 G HA3 0.393 4.353 3.960 0.000 0.000 0.272 122 G C 0.248 175.167 174.900 0.032 0.000 1.208 122 G CA -0.485 44.633 45.100 0.030 0.000 0.856 122 G HN 0.727 nan 8.290 nan 0.000 0.500 123 L N 1.750 122.996 121.223 0.039 0.000 2.808 123 L HA 0.267 4.607 4.340 0.000 0.000 0.246 123 L C 1.807 178.848 176.870 0.286 0.000 1.153 123 L CA -0.203 54.643 54.840 0.010 0.000 0.956 123 L CB 0.051 41.950 42.059 -0.266 0.000 1.270 123 L HN 0.630 nan 8.230 nan 0.000 0.528 124 A N -0.560 122.419 122.820 0.266 0.000 2.495 124 A HA 0.293 4.613 4.320 0.000 0.000 0.260 124 A C -0.653 176.960 177.584 0.048 0.000 1.608 124 A CA 0.190 52.387 52.037 0.267 0.000 0.834 124 A CB -0.053 19.047 19.000 0.167 0.000 1.526 124 A HN 0.109 nan 8.150 nan 0.000 0.578 125 Y N -0.896 119.328 120.300 -0.127 0.000 2.376 125 Y HA 0.366 4.916 4.550 0.000 0.000 0.325 125 Y C -1.406 174.445 175.900 -0.083 0.000 1.199 125 Y CA -1.629 56.394 58.100 -0.129 0.000 1.206 125 Y CB 0.741 39.061 38.460 -0.232 0.000 1.229 125 Y HN 0.382 nan 8.280 nan 0.000 0.480 126 P HA -0.252 nan 4.420 nan 0.000 0.218 126 P C 1.678 178.989 177.300 0.017 0.000 1.146 126 P CA 2.045 65.177 63.100 0.052 0.000 0.820 126 P CB 0.223 31.956 31.700 0.054 0.000 0.778 127 S N -0.440 115.266 115.700 0.009 0.000 2.382 127 S HA -0.135 4.335 4.470 0.000 0.000 0.228 127 S C 1.560 176.117 174.600 -0.073 0.000 1.027 127 S CA 1.220 59.397 58.200 -0.039 0.000 0.991 127 S CB -0.899 62.259 63.200 -0.070 0.000 0.823 127 S HN 0.249 nan 8.310 nan 0.000 0.469 128 I N -0.801 119.712 120.570 -0.095 0.000 3.928 128 I HA 0.508 4.678 4.170 0.000 0.000 0.335 128 I C 0.439 176.500 176.117 -0.094 0.000 1.325 128 I CA -0.524 60.689 61.300 -0.145 0.000 1.107 128 I CB -0.126 37.691 38.000 -0.305 0.000 1.014 128 I HN 0.173 nan 8.210 nan 0.000 0.400 129 A N 2.258 125.046 122.820 -0.052 0.000 2.444 129 A HA 0.657 4.977 4.320 0.000 0.000 0.273 129 A C 0.807 178.360 177.584 -0.052 0.000 1.136 129 A CA 0.063 52.078 52.037 -0.036 0.000 0.799 129 A CB -0.204 18.790 19.000 -0.010 0.000 1.081 129 A HN 0.578 nan 8.150 nan 0.000 0.509 130 A N 2.643 125.418 122.820 -0.075 0.000 2.462 130 A HA 0.541 4.861 4.320 0.000 0.000 0.243 130 A C 1.460 179.008 177.584 -0.060 0.000 1.076 130 A CA 0.546 52.531 52.037 -0.088 0.000 0.773 130 A CB -0.427 18.486 19.000 -0.144 0.000 1.010 130 A HN 2.698 nan 8.150 nan 0.000 0.493 131 A N 1.103 123.893 122.820 -0.050 0.000 2.861 131 A HA 0.160 4.480 4.320 0.000 0.000 0.261 131 A C 2.082 179.653 177.584 -0.022 0.000 1.351 131 A CA 1.766 53.783 52.037 -0.034 0.000 0.904 131 A CB -1.843 17.137 19.000 -0.032 0.000 1.076 131 A HN 3.127 nan 8.150 nan 0.000 0.729 132 G N -2.724 106.063 108.800 -0.021 0.000 2.147 132 G HA2 0.191 4.151 3.960 0.000 0.000 0.244 132 G HA3 0.191 4.151 3.960 0.000 0.000 0.244 132 G C 0.823 175.720 174.900 -0.005 0.000 1.005 132 G CA 1.072 46.165 45.100 -0.012 0.000 0.713 132 G HN 2.514 nan 8.290 nan 0.000 0.515 133 A N -0.282 122.536 122.820 -0.003 0.000 2.511 133 A HA 0.567 4.887 4.320 0.000 0.000 0.242 133 A C 0.921 178.511 177.584 0.010 0.000 1.069 133 A CA 0.439 52.480 52.037 0.007 0.000 0.763 133 A CB 0.636 19.645 19.000 0.015 0.000 1.001 133 A HN 1.281 nan 8.150 nan 0.000 0.498 134 V N 5.747 125.667 119.914 0.010 0.000 2.479 134 V HA 0.148 4.268 4.120 0.000 0.000 0.281 134 V C -1.870 174.237 176.094 0.022 0.000 1.031 134 V CA -0.864 61.444 62.300 0.014 0.000 1.038 134 V CB 0.379 32.206 31.823 0.006 0.000 0.981 134 V HN 0.796 nan 8.190 nan 0.000 0.478 135 P HA 0.132 nan 4.420 nan 0.000 0.269 135 P C 1.103 178.435 177.300 0.053 0.000 1.215 135 P CA -0.175 62.955 63.100 0.050 0.000 0.780 135 P CB 0.703 32.444 31.700 0.068 0.000 0.898 136 V N 1.544 121.491 119.914 0.055 0.000 2.231 136 V HA -0.290 3.830 4.120 0.000 0.000 0.248 136 V C 1.980 178.112 176.094 0.063 0.000 1.054 136 V CA 2.041 64.371 62.300 0.050 0.000 1.015 136 V CB -1.287 30.567 31.823 0.052 0.000 0.638 136 V HN 0.539 nan 8.190 nan 0.000 0.444 137 F N 1.231 121.166 119.950 -0.026 0.000 2.161 137 F HA -0.234 4.293 4.527 0.000 0.000 0.300 137 F C 2.046 177.861 175.800 0.024 0.000 1.089 137 F CA 2.208 60.206 58.000 -0.002 0.000 1.282 137 F CB -0.445 38.560 39.000 0.007 0.000 1.010 137 F HN 0.268 nan 8.300 nan 0.000 0.485 138 D N -0.373 120.072 120.400 0.074 0.000 2.178 138 D HA -0.187 4.453 4.640 0.000 0.000 0.201 138 D C 1.950 178.208 176.300 -0.070 0.000 0.980 138 D CA 1.212 55.217 54.000 0.008 0.000 0.842 138 D CB -0.199 40.628 40.800 0.045 0.000 0.948 138 D HN 0.230 nan 8.370 nan 0.000 0.472 139 N N -0.362 118.299 118.700 -0.065 0.000 2.171 139 N HA -0.024 4.716 4.740 0.000 0.000 0.184 139 N C 1.719 177.161 175.510 -0.113 0.000 1.021 139 N CA 0.595 53.603 53.050 -0.069 0.000 0.854 139 N CB -0.118 38.346 38.487 -0.039 0.000 0.994 139 N HN 0.262 nan 8.380 nan 0.000 0.426 140 M N 0.292 119.786 119.600 -0.176 0.000 2.149 140 M HA -0.077 4.403 4.480 0.000 0.000 0.261 140 M C 2.092 178.248 176.300 -0.239 0.000 1.064 140 M CA 1.420 56.595 55.300 -0.207 0.000 1.102 140 M CB -0.556 31.864 32.600 -0.300 0.000 1.369 140 M HN 0.146 nan 8.290 nan 0.000 0.408 141 G N -0.349 108.259 108.800 -0.319 0.000 2.666 141 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 141 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 141 G C 1.525 176.352 174.900 -0.121 0.000 1.294 141 G CA 1.172 46.123 45.100 -0.249 0.000 0.811 141 G HN 0.394 nan 8.290 nan 0.000 0.594 142 S N 0.540 116.188 115.700 -0.087 0.000 2.387 142 S HA -0.159 4.311 4.470 0.000 0.000 0.230 142 S C 2.317 176.888 174.600 -0.048 0.000 1.035 142 S CA 1.758 59.926 58.200 -0.052 0.000 1.014 142 S CB -0.233 62.943 63.200 -0.040 0.000 0.836 142 S HN 0.571 nan 8.310 nan 0.000 0.466 143 Q N 0.283 120.047 119.800 -0.060 0.000 2.403 143 Q HA 0.291 4.631 4.340 0.000 0.000 0.203 143 Q C 0.149 176.122 176.000 -0.046 0.000 0.932 143 Q CA -0.096 55.680 55.803 -0.046 0.000 0.945 143 Q CB 0.268 28.981 28.738 -0.042 0.000 1.045 143 Q HN 0.231 nan 8.270 nan 0.000 0.511 144 S N 0.577 116.243 115.700 -0.057 0.000 3.524 144 S HA -0.157 4.313 4.470 0.000 0.000 0.377 144 S C 0.605 175.178 174.600 -0.045 0.000 0.949 144 S CA 0.080 58.250 58.200 -0.049 0.000 1.264 144 S CB -1.175 62.007 63.200 -0.030 0.000 0.918 144 S HN 0.461 nan 8.310 nan 0.000 0.517 145 L N -0.309 120.876 121.223 -0.063 0.000 2.416 145 L HA 0.128 4.468 4.340 0.000 0.000 0.216 145 L C 0.942 177.790 176.870 -0.037 0.000 1.098 145 L CA 0.518 55.329 54.840 -0.049 0.000 0.840 145 L CB 0.002 42.025 42.059 -0.061 0.000 0.981 145 L HN 0.490 nan 8.230 nan 0.000 0.462 146 V N -3.689 116.196 119.914 -0.048 0.000 2.769 146 V HA 0.260 4.380 4.120 0.000 0.000 0.312 146 V C 1.063 177.161 176.094 0.006 0.000 1.058 146 V CA -0.777 61.517 62.300 -0.010 0.000 0.952 146 V CB 2.075 33.902 31.823 0.006 0.000 1.019 146 V HN 0.143 nan 8.190 nan 0.000 0.445 147 E N 1.431 121.646 120.200 0.025 0.000 2.085 147 E HA -0.131 4.219 4.350 0.000 0.000 0.194 147 E C 0.007 176.630 176.600 0.038 0.000 0.994 147 E CA 1.287 57.705 56.400 0.029 0.000 0.801 147 E CB 0.265 29.987 29.700 0.036 0.000 0.743 147 E HN 0.751 nan 8.360 nan 0.000 0.453 148 K N 0.171 120.607 120.400 0.060 0.000 2.502 148 K HA 0.233 4.553 4.320 0.000 0.000 0.257 148 K C -1.535 175.140 176.600 0.124 0.000 0.938 148 K CA -0.572 55.762 56.287 0.077 0.000 0.819 148 K CB 1.951 34.501 32.500 0.083 0.000 1.333 148 K HN -0.164 nan 8.250 nan 0.000 0.434 149 D N 3.097 123.587 120.400 0.150 0.000 2.896 149 D HA 0.200 4.840 4.640 0.000 0.000 0.240 149 D C -0.531 176.047 176.300 0.463 0.000 1.193 149 D CA 0.195 54.358 54.000 0.271 0.000 0.983 149 D CB -0.171 40.737 40.800 0.179 0.000 1.074 149 D HN 0.279 nan 8.370 nan 0.000 0.496 150 L N 0.429 121.914 121.223 0.435 0.000 2.376 150 L HA 0.651 4.991 4.340 0.000 0.000 0.258 150 L C -0.573 176.465 176.870 0.280 0.000 1.013 150 L CA -1.422 53.557 54.840 0.232 0.000 0.822 150 L CB 1.754 43.888 42.059 0.126 0.000 1.388 150 L HN -0.079 nan 8.230 nan 0.000 0.413 151 F N -1.235 118.674 119.950 -0.069 0.000 2.631 151 F HA 0.894 5.421 4.527 0.000 0.000 0.308 151 F C -0.802 174.905 175.800 -0.154 0.000 1.097 151 F CA -0.653 57.239 58.000 -0.179 0.000 0.952 151 F CB 1.928 40.691 39.000 -0.396 0.000 1.307 151 F HN 0.346 nan 8.300 nan 0.000 0.450 152 S N 1.104 116.793 115.700 -0.018 0.000 2.579 152 S HA 0.758 5.228 4.470 0.000 0.000 0.272 152 S C -1.903 172.561 174.600 -0.225 0.000 1.141 152 S CA -0.707 57.413 58.200 -0.134 0.000 0.843 152 S CB 1.826 64.861 63.200 -0.275 0.000 1.122 152 S HN 0.559 nan 8.310 nan 0.000 0.468 153 F N 1.690 121.468 119.950 -0.287 0.000 2.539 153 F HA 0.479 5.006 4.527 0.000 0.000 0.318 153 F C -0.850 174.784 175.800 -0.276 0.000 1.135 153 F CA -0.637 57.234 58.000 -0.214 0.000 0.915 153 F CB 1.374 40.315 39.000 -0.098 0.000 1.176 153 F HN 0.641 nan 8.300 nan 0.000 0.440 154 Y N 5.033 125.356 120.300 0.038 0.000 2.331 154 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 154 Y C -1.465 174.447 175.900 0.019 0.000 0.992 154 Y CA -1.023 57.136 58.100 0.097 0.000 1.121 154 Y CB 0.882 39.364 38.460 0.036 0.000 1.184 154 Y HN 0.436 nan 8.280 nan 0.000 0.469 155 L N 5.992 126.667 121.223 -0.914 0.000 2.346 155 L HA 0.602 4.942 4.340 0.000 0.000 0.276 155 L C -0.091 176.404 176.870 -0.625 0.000 1.006 155 L CA -1.016 53.417 54.840 -0.678 0.000 0.817 155 L CB 2.000 43.523 42.059 -0.894 0.000 1.272 155 L HN 0.686 nan 8.230 nan 0.000 0.421 156 S N 0.584 116.229 115.700 -0.092 0.000 2.672 156 S HA 0.793 5.263 4.470 0.000 0.000 0.276 156 S C 0.019 174.704 174.600 0.141 0.000 1.207 156 S CA -0.577 57.666 58.200 0.073 0.000 1.002 156 S CB 1.865 65.188 63.200 0.206 0.000 0.998 156 S HN 0.749 nan 8.310 nan 0.000 0.542 157 G N -1.528 107.336 108.800 0.107 0.000 2.453 157 G HA2 0.566 4.526 3.960 0.000 0.000 0.323 157 G HA3 0.566 4.526 3.960 0.000 0.000 0.323 157 G C 0.742 175.692 174.900 0.083 0.000 1.198 157 G CA -0.522 44.633 45.100 0.091 0.000 0.959 157 G HN 1.876 nan 8.290 nan 0.000 0.482 158 G N -0.610 108.233 108.800 0.071 0.000 2.168 158 G HA2 0.173 4.133 3.960 0.000 0.000 0.257 158 G HA3 0.173 4.133 3.960 0.000 0.000 0.257 158 G C 1.441 176.373 174.900 0.053 0.000 0.997 158 G CA 1.157 46.291 45.100 0.056 0.000 0.708 158 G HN 2.596 nan 8.290 nan 0.000 0.520 159 G N -1.538 107.294 108.800 0.054 0.000 2.179 159 G HA2 0.140 4.100 3.960 0.000 0.000 0.257 159 G HA3 0.140 4.100 3.960 0.000 0.000 0.257 159 G C 0.912 175.840 174.900 0.047 0.000 1.010 159 G CA 1.190 46.309 45.100 0.031 0.000 0.736 159 G HN 2.301 nan 8.290 nan 0.000 0.513 160 A N -0.108 122.755 122.820 0.072 0.000 2.310 160 A HA 0.624 4.944 4.320 0.000 0.000 0.260 160 A C 0.854 178.490 177.584 0.087 0.000 1.112 160 A CA 0.384 52.466 52.037 0.075 0.000 0.804 160 A CB 0.251 19.303 19.000 0.086 0.000 1.081 160 A HN 1.187 nan 8.150 nan 0.000 0.499 161 N N -1.142 117.606 118.700 0.080 0.000 2.458 161 N HA 0.526 5.266 4.740 0.000 0.000 0.271 161 N C 0.445 176.028 175.510 0.121 0.000 1.210 161 N CA 0.184 53.283 53.050 0.082 0.000 0.978 161 N CB 1.294 39.813 38.487 0.054 0.000 1.206 161 N HN 1.626 nan 8.380 nan 0.000 0.536 162 G N -1.319 107.559 108.800 0.130 0.000 2.227 162 G HA2 -0.156 3.804 3.960 0.000 0.000 0.168 162 G HA3 -0.156 3.804 3.960 0.000 0.000 0.168 162 G C -0.676 174.386 174.900 0.270 0.000 1.006 162 G CA 0.044 45.246 45.100 0.169 0.000 0.684 162 G HN 0.715 nan 8.290 nan 0.000 0.489 163 S N 0.380 116.224 115.700 0.240 0.000 2.584 163 S HA 0.635 5.105 4.470 0.000 0.000 0.273 163 S C -0.095 174.611 174.600 0.177 0.000 1.311 163 S CA -0.172 58.185 58.200 0.262 0.000 1.034 163 S CB 2.270 65.640 63.200 0.283 0.000 0.939 163 S HN 0.414 nan 8.310 nan 0.000 0.513 164 E N 0.590 120.886 120.200 0.161 0.000 2.314 164 E HA 0.553 4.903 4.350 0.000 0.000 0.272 164 E C -1.847 174.702 176.600 -0.086 0.000 0.884 164 E CA -0.581 55.842 56.400 0.039 0.000 0.753 164 E CB 2.355 32.084 29.700 0.048 0.000 1.213 164 E HN 0.358 nan 8.360 nan 0.000 0.432 165 V N 4.530 124.281 119.914 -0.271 0.000 2.531 165 V HA 0.461 4.581 4.120 0.000 0.000 0.301 165 V C -1.316 174.577 176.094 -0.335 0.000 1.034 165 V CA -0.486 61.444 62.300 -0.617 0.000 0.865 165 V CB 1.445 32.611 31.823 -1.095 0.000 0.995 165 V HN 0.644 nan 8.190 nan 0.000 0.424 166 M N 7.789 127.242 119.600 -0.245 0.000 2.205 166 M HA 0.607 5.088 4.480 0.000 0.000 0.344 166 M C -0.887 175.389 176.300 -0.040 0.000 1.085 166 M CA 0.067 55.329 55.300 -0.065 0.000 1.001 166 M CB 1.695 34.334 32.600 0.065 0.000 1.626 166 M HN 0.338 nan 8.290 nan 0.000 0.442 167 L N 2.011 123.240 121.223 0.010 0.000 2.341 167 L HA 0.716 5.056 4.340 0.000 0.000 0.278 167 L C 1.013 177.969 176.870 0.145 0.000 1.005 167 L CA -0.607 54.297 54.840 0.107 0.000 0.818 167 L CB 1.904 44.010 42.059 0.078 0.000 1.259 167 L HN 1.019 nan 8.230 nan 0.000 0.418 168 G N 2.227 111.157 108.800 0.217 0.000 2.196 168 G HA2 -0.188 3.772 3.960 0.000 0.000 0.268 168 G HA3 -0.188 3.772 3.960 0.000 0.000 0.268 168 G C 0.300 175.273 174.900 0.122 0.000 0.975 168 G CA 0.221 45.418 45.100 0.162 0.000 0.648 168 G HN 1.100 nan 8.290 nan 0.000 0.538 169 G N -2.330 106.542 108.800 0.120 0.000 2.684 169 G HA2 0.689 4.649 3.960 0.000 0.000 0.290 169 G HA3 0.689 4.649 3.960 0.000 0.000 0.290 169 G C -1.401 173.588 174.900 0.148 0.000 1.425 169 G CA 0.131 45.301 45.100 0.117 0.000 0.822 169 G HN 1.040 nan 8.290 nan 0.000 0.482 170 V N 0.138 120.167 119.914 0.192 0.000 2.667 170 V HA 0.646 4.766 4.120 0.000 0.000 0.308 170 V C -1.215 175.058 176.094 0.298 0.000 1.048 170 V CA -0.631 61.853 62.300 0.307 0.000 0.928 170 V CB 2.017 34.028 31.823 0.313 0.000 1.004 170 V HN 0.778 nan 8.190 nan 0.000 0.444 171 D N 3.254 123.899 120.400 0.408 0.000 2.414 171 D HA 0.300 4.940 4.640 0.000 0.000 0.232 171 D C 0.835 177.124 176.300 -0.019 0.000 1.070 171 D CA -0.354 53.771 54.000 0.208 0.000 0.839 171 D CB 1.039 42.017 40.800 0.296 0.000 1.079 171 D HN 0.582 nan 8.370 nan 0.000 0.521 172 N N 1.903 120.525 118.700 -0.129 0.000 2.381 172 N HA -0.115 4.625 4.740 0.000 0.000 0.182 172 N C 0.859 176.018 175.510 -0.586 0.000 1.025 172 N CA 0.367 53.193 53.050 -0.374 0.000 0.888 172 N CB 0.140 38.494 38.487 -0.221 0.000 0.965 172 N HN 0.189 nan 8.380 nan 0.000 0.438 173 S N 0.069 115.448 115.700 -0.535 0.000 2.603 173 S HA 0.036 4.506 4.470 0.000 0.000 0.220 173 S C 0.656 174.633 174.600 -1.039 0.000 0.967 173 S CA 0.028 57.831 58.200 -0.662 0.000 0.920 173 S CB -0.124 62.758 63.200 -0.529 0.000 0.773 173 S HN 0.498 nan 8.310 nan 0.000 0.529 174 H N 0.167 118.955 119.070 -0.471 0.000 2.520 174 H HA 0.292 4.848 4.556 0.000 0.000 0.284 174 H C -0.307 174.821 175.328 -0.334 0.000 1.037 174 H CA -0.298 55.474 56.048 -0.459 0.000 1.168 174 H CB 0.209 29.702 29.762 -0.448 0.000 1.497 174 H HN 0.553 nan 8.280 nan 0.000 0.547 175 Y N -2.569 117.530 120.300 -0.335 0.000 2.670 175 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 175 Y C -0.655 175.165 175.900 -0.134 0.000 1.185 175 Y CA -1.498 56.491 58.100 -0.185 0.000 1.053 175 Y CB 0.969 39.315 38.460 -0.189 0.000 1.298 175 Y HN -0.092 nan 8.280 nan 0.000 0.459 176 T N -1.094 113.517 114.554 0.095 0.000 2.916 176 T HA 0.778 5.128 4.350 0.000 0.000 0.292 176 T C 0.294 175.083 174.700 0.148 0.000 1.055 176 T CA -0.234 61.880 62.100 0.023 0.000 1.009 176 T CB 1.112 69.986 68.868 0.010 0.000 1.118 176 T HN 2.371 nan 8.240 nan 0.000 0.497 177 G N 1.594 110.446 108.800 0.086 0.000 2.698 177 G HA2 -0.053 3.907 3.960 0.000 0.000 0.233 177 G HA3 -0.053 3.907 3.960 0.000 0.000 0.233 177 G C -0.209 174.759 174.900 0.114 0.000 1.352 177 G CA -0.312 44.845 45.100 0.094 0.000 0.879 177 G HN 1.306 nan 8.290 nan 0.000 0.567 178 S N -0.445 115.248 115.700 -0.010 0.000 2.616 178 S HA 0.610 5.080 4.470 0.000 0.000 0.277 178 S C 0.743 175.127 174.600 -0.360 0.000 1.234 178 S CA -0.406 57.699 58.200 -0.158 0.000 1.028 178 S CB 1.205 64.217 63.200 -0.312 0.000 0.988 178 S HN 0.640 nan 8.310 nan 0.000 0.522 179 I N 2.535 122.897 120.570 -0.347 0.000 2.452 179 I HA 0.131 4.301 4.170 0.000 0.000 0.287 179 I C -0.237 175.502 176.117 -0.630 0.000 1.079 179 I CA -0.087 60.868 61.300 -0.575 0.000 1.387 179 I CB 0.128 37.728 38.000 -0.665 0.000 1.404 179 I HN 0.596 nan 8.210 nan 0.000 0.522 180 H N 5.007 123.820 119.070 -0.429 0.000 2.641 180 H HA 0.257 4.813 4.556 0.000 0.000 0.295 180 H C -1.066 174.052 175.328 -0.350 0.000 1.070 180 H CA -0.368 55.542 56.048 -0.230 0.000 1.257 180 H CB 0.411 30.138 29.762 -0.059 0.000 1.393 180 H HN 0.486 nan 8.280 nan 0.000 0.464 181 W N 4.339 125.668 121.300 0.047 0.000 2.303 181 W HA 0.448 5.108 4.660 0.000 0.000 0.334 181 W C -0.091 176.443 176.519 0.026 0.000 1.197 181 W CA -0.491 56.845 57.345 -0.015 0.000 1.262 181 W CB 1.145 30.587 29.460 -0.031 0.000 1.153 181 W HN 0.325 nan 8.180 nan 0.000 0.596 182 I N 4.277 125.012 120.570 0.276 0.000 2.787 182 I HA 0.301 4.471 4.170 0.000 0.000 0.294 182 I C -2.644 173.580 176.117 0.179 0.000 1.365 182 I CA -2.581 58.834 61.300 0.190 0.000 1.029 182 I CB 2.623 40.722 38.000 0.164 0.000 1.313 182 I HN 0.197 nan 8.210 nan 0.000 0.431 183 P HA 0.244 nan 4.420 nan 0.000 0.287 183 P C -0.743 176.624 177.300 0.110 0.000 1.270 183 P CA -0.368 62.802 63.100 0.117 0.000 0.844 183 P CB 1.755 33.498 31.700 0.072 0.000 1.068 184 V N 2.768 122.754 119.914 0.121 0.000 2.485 184 V HA -0.007 4.113 4.120 0.000 0.000 0.287 184 V C 2.039 178.140 176.094 0.012 0.000 1.022 184 V CA 1.010 63.365 62.300 0.090 0.000 1.067 184 V CB -0.090 31.790 31.823 0.095 0.000 0.967 184 V HN 0.776 nan 8.190 nan 0.000 0.479 185 T N 1.697 116.252 114.554 0.002 0.000 3.054 185 T HA 0.423 4.773 4.350 0.000 0.000 0.259 185 T C 0.521 175.187 174.700 -0.057 0.000 1.092 185 T CA 0.559 62.649 62.100 -0.017 0.000 1.121 185 T CB 0.304 69.171 68.868 -0.002 0.000 0.912 185 T HN 1.057 nan 8.240 nan 0.000 0.489 186 A N 0.783 123.542 122.820 -0.102 0.000 2.532 186 A HA 0.566 4.886 4.320 0.000 0.000 0.296 186 A C -1.066 176.308 177.584 -0.351 0.000 1.058 186 A CA -0.900 51.033 52.037 -0.173 0.000 0.729 186 A CB 0.985 19.923 19.000 -0.103 0.000 1.285 186 A HN 0.246 nan 8.150 nan 0.000 0.396 187 E N 1.590 121.433 120.200 -0.596 0.000 2.122 187 E HA 0.291 4.641 4.350 0.000 0.000 0.288 187 E C 0.081 176.164 176.600 -0.863 0.000 1.260 187 E CA 0.019 55.613 56.400 -1.343 0.000 1.344 187 E CB 0.475 29.538 29.700 -1.061 0.000 1.337 187 E HN 0.532 nan 8.360 nan 0.000 0.484 188 K N -0.109 119.970 120.400 -0.534 0.000 3.248 188 K HA 0.262 4.582 4.320 0.000 0.000 0.255 188 K C -0.381 176.102 176.600 -0.195 0.000 1.395 188 K CA -0.062 56.062 56.287 -0.272 0.000 1.139 188 K CB 0.183 32.606 32.500 -0.128 0.000 2.091 188 K HN 0.066 nan 8.250 nan 0.000 0.408 189 Y N -0.741 119.564 120.300 0.008 0.000 2.356 189 Y HA 0.206 4.756 4.550 0.000 0.000 0.341 189 Y C -0.257 175.722 175.900 0.131 0.000 1.343 189 Y CA -0.342 57.838 58.100 0.134 0.000 1.570 189 Y CB 0.260 38.799 38.460 0.131 0.000 1.558 189 Y HN 0.220 nan 8.280 nan 0.000 0.557 190 W N 2.281 123.837 121.300 0.426 0.000 2.072 190 W HA 0.305 4.965 4.660 0.000 0.000 0.413 190 W C -0.420 176.236 176.519 0.229 0.000 0.865 190 W CA -0.278 57.293 57.345 0.376 0.000 1.579 190 W CB -0.117 29.597 29.460 0.423 0.000 1.720 190 W HN 0.151 nan 8.180 nan 0.000 0.301 191 Q N 2.071 122.033 119.800 0.270 0.000 2.261 191 Q HA 0.440 4.780 4.340 0.000 0.000 0.252 191 Q C 0.073 176.128 176.000 0.093 0.000 0.915 191 Q CA -0.364 55.517 55.803 0.129 0.000 0.915 191 Q CB 2.184 30.958 28.738 0.061 0.000 1.204 191 Q HN 0.350 nan 8.270 nan 0.000 0.421 192 V N -1.723 118.205 119.914 0.023 0.000 3.074 192 V HA 0.960 5.080 4.120 0.000 0.000 0.314 192 V C -0.862 175.214 176.094 -0.030 0.000 1.117 192 V CA -1.154 61.163 62.300 0.030 0.000 1.014 192 V CB 1.732 33.603 31.823 0.080 0.000 1.057 192 V HN 0.788 nan 8.190 nan 0.000 0.438 193 A N 2.471 125.289 122.820 -0.004 0.000 2.325 193 A HA 0.903 5.223 4.320 0.000 0.000 0.333 193 A C -0.592 176.980 177.584 -0.020 0.000 1.155 193 A CA -0.830 51.197 52.037 -0.016 0.000 0.814 193 A CB 0.936 19.941 19.000 0.008 0.000 1.206 193 A HN 1.036 nan 8.150 nan 0.000 0.482 194 L N 1.593 122.793 121.223 -0.037 0.000 2.313 194 L HA 0.410 4.750 4.340 0.000 0.000 0.283 194 L C -0.235 176.635 176.870 0.000 0.000 1.013 194 L CA -0.759 54.058 54.840 -0.039 0.000 0.816 194 L CB 1.489 43.476 42.059 -0.120 0.000 1.236 194 L HN 0.655 nan 8.230 nan 0.000 0.419 195 D N 1.988 122.392 120.400 0.007 0.000 2.271 195 D HA 0.189 4.829 4.640 0.000 0.000 0.206 195 D C 0.753 177.060 176.300 0.011 0.000 0.967 195 D CA 0.702 54.711 54.000 0.015 0.000 0.867 195 D CB 0.996 41.806 40.800 0.016 0.000 0.960 195 D HN 0.758 nan 8.370 nan 0.000 0.509 196 G N -0.211 108.586 108.800 -0.005 0.000 2.579 196 G HA2 0.458 4.418 3.960 0.000 0.000 0.292 196 G HA3 0.458 4.418 3.960 0.000 0.000 0.292 196 G C -1.794 173.059 174.900 -0.079 0.000 1.484 196 G CA -0.709 44.381 45.100 -0.016 0.000 0.813 196 G HN 0.058 nan 8.290 nan 0.000 0.515 197 I N 0.271 120.791 120.570 -0.083 0.000 2.493 197 I HA 0.770 4.940 4.170 0.000 0.000 0.298 197 I C -0.335 175.701 176.117 -0.136 0.000 0.998 197 I CA -0.404 60.771 61.300 -0.207 0.000 1.137 197 I CB 2.318 40.168 38.000 -0.250 0.000 1.310 197 I HN 0.479 nan 8.210 nan 0.000 0.445 198 T N 6.241 120.675 114.554 -0.201 0.000 2.893 198 T HA 0.495 4.845 4.350 0.000 0.000 0.293 198 T C -1.359 173.252 174.700 -0.150 0.000 1.027 198 T CA -0.431 61.587 62.100 -0.137 0.000 0.988 198 T CB 1.843 70.640 68.868 -0.119 0.000 1.043 198 T HN 0.434 nan 8.240 nan 0.000 0.461 199 V N 3.073 122.935 119.914 -0.085 0.000 2.443 199 V HA 0.575 4.695 4.120 0.000 0.000 0.293 199 V C -0.106 175.969 176.094 -0.032 0.000 1.021 199 V CA -0.623 61.640 62.300 -0.063 0.000 0.848 199 V CB 1.061 32.856 31.823 -0.046 0.000 0.998 199 V HN 0.888 nan 8.190 nan 0.000 0.424 200 N N 4.276 122.965 118.700 -0.017 0.000 2.714 200 N HA -0.171 4.569 4.740 0.000 0.000 0.250 200 N C 1.088 176.591 175.510 -0.012 0.000 1.117 200 N CA 2.216 55.262 53.050 -0.007 0.000 0.719 200 N CB -1.317 37.171 38.487 0.003 0.000 1.081 200 N HN 2.210 nan 8.380 nan 0.000 0.557 201 G N -1.461 107.325 108.800 -0.023 0.000 2.141 201 G HA2 -0.299 3.661 3.960 0.000 0.000 0.242 201 G HA3 -0.299 3.661 3.960 0.000 0.000 0.242 201 G C -0.301 174.585 174.900 -0.023 0.000 0.982 201 G CA 0.483 45.569 45.100 -0.022 0.000 0.662 201 G HN 0.589 nan 8.290 nan 0.000 0.527 202 Q N 0.614 120.398 119.800 -0.027 0.000 2.353 202 Q HA 0.655 4.995 4.340 0.000 0.000 0.268 202 Q C 0.263 176.245 176.000 -0.030 0.000 1.045 202 Q CA -0.620 55.169 55.803 -0.023 0.000 0.811 202 Q CB 1.672 30.401 28.738 -0.015 0.000 1.305 202 Q HN 0.149 nan 8.270 nan 0.000 0.447 203 T N 0.935 115.476 114.554 -0.022 0.000 2.785 203 T HA 0.206 4.556 4.350 0.000 0.000 0.341 203 T C 0.651 175.343 174.700 -0.012 0.000 1.093 203 T CA 0.799 62.888 62.100 -0.019 0.000 1.103 203 T CB 0.304 69.168 68.868 -0.006 0.000 1.011 203 T HN 0.838 nan 8.240 nan 0.000 0.549 204 A N -0.814 122.008 122.820 0.003 0.000 2.367 204 A HA 0.641 4.961 4.320 0.000 0.000 0.205 204 A C 0.900 178.521 177.584 0.061 0.000 2.285 204 A CA 0.548 52.597 52.037 0.020 0.000 1.302 204 A CB -0.371 18.632 19.000 0.006 0.000 0.846 204 A HN 1.414 nan 8.150 nan 0.000 0.470 205 A N -1.998 120.875 122.820 0.087 0.000 2.399 205 A HA 0.360 4.680 4.320 0.000 0.000 0.208 205 A C 0.354 178.040 177.584 0.170 0.000 2.793 205 A CA 0.784 52.904 52.037 0.138 0.000 1.473 205 A CB -0.853 18.287 19.000 0.234 0.000 0.580 205 A HN 0.780 nan 8.150 nan 0.000 0.500 209 G N 1.364 110.198 108.800 0.057 0.000 2.525 209 G HA2 0.061 4.021 3.960 0.000 0.000 0.234 209 G HA3 0.061 4.021 3.960 0.000 0.000 0.234 209 G C -0.581 174.378 174.900 0.099 0.000 3.352 209 G CA -0.183 44.953 45.100 0.060 0.000 0.863 209 G HN 0.102 nan 8.290 nan 0.000 0.529 210 c N 1.204 119.870 118.600 0.111 0.000 2.712 210 c HA 0.916 5.486 4.570 0.000 0.000 0.308 210 c C -0.316 173.829 174.090 0.091 0.000 1.201 210 c CA -0.907 55.544 56.329 0.203 0.000 1.554 210 c CB 2.108 44.843 42.510 0.376 0.000 2.117 210 c HN 0.703 nan 8.230 nan 0.000 0.480 211 Q N 0.899 120.755 119.800 0.093 0.000 2.387 211 Q HA 0.849 5.189 4.340 0.000 0.000 0.273 211 Q C -0.733 175.213 176.000 -0.090 0.000 1.089 211 Q CA -0.251 55.542 55.803 -0.016 0.000 0.824 211 Q CB 2.136 30.864 28.738 -0.017 0.000 1.367 211 Q HN 0.944 nan 8.270 nan 0.000 0.443 212 A N 1.661 124.313 122.820 -0.280 0.000 2.408 212 A HA 0.644 4.964 4.320 0.000 0.000 0.295 212 A C -0.822 176.500 177.584 -0.436 0.000 1.040 212 A CA -0.675 51.009 52.037 -0.588 0.000 0.707 212 A CB 0.574 18.641 19.000 -1.556 0.000 1.235 212 A HN 0.634 nan 8.150 nan 0.000 0.418 213 I N 0.859 121.234 120.570 -0.325 0.000 2.472 213 I HA 0.646 4.816 4.170 0.000 0.000 0.290 213 I C -0.514 175.557 176.117 -0.078 0.000 1.016 213 I CA -0.333 60.889 61.300 -0.130 0.000 1.348 213 I CB 1.384 39.267 38.000 -0.194 0.000 1.417 213 I HN 0.203 nan 8.210 nan 0.000 0.521 214 V N 5.848 125.855 119.914 0.155 0.000 2.277 214 V HA 0.366 4.486 4.120 0.000 0.000 0.269 214 V C -0.495 175.777 176.094 0.296 0.000 1.036 214 V CA -0.310 62.149 62.300 0.264 0.000 0.821 214 V CB 0.212 32.276 31.823 0.401 0.000 1.052 214 V HN 0.769 nan 8.190 nan 0.000 0.462 215 D N 3.277 123.796 120.400 0.197 0.000 2.414 215 D HA 0.244 4.884 4.640 0.000 0.000 0.232 215 D C 1.314 177.645 176.300 0.051 0.000 1.070 215 D CA -0.118 53.964 54.000 0.137 0.000 0.839 215 D CB 2.289 43.162 40.800 0.121 0.000 1.079 215 D HN 0.602 nan 8.370 nan 0.000 0.521 216 T N -0.121 114.386 114.554 -0.079 0.000 2.995 216 T HA 0.015 4.365 4.350 0.000 0.000 0.269 216 T C 1.821 176.491 174.700 -0.051 0.000 1.091 216 T CA 0.661 62.642 62.100 -0.198 0.000 1.128 216 T CB 0.061 68.583 68.868 -0.576 0.000 0.891 216 T HN 0.324 nan 8.240 nan 0.000 0.492 217 G N 1.045 109.847 108.800 0.003 0.000 2.484 217 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 217 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 217 G C 0.607 175.562 174.900 0.090 0.000 1.130 217 G CA 0.338 45.467 45.100 0.047 0.000 0.784 217 G HN 0.518 nan 8.290 nan 0.000 0.543 218 T N 0.246 114.858 114.554 0.096 0.000 2.799 218 T HA 0.366 4.716 4.350 0.000 0.000 0.286 218 T C 1.513 176.289 174.700 0.127 0.000 0.973 218 T CA 0.190 62.357 62.100 0.111 0.000 1.035 218 T CB 1.689 70.619 68.868 0.104 0.000 0.932 218 T HN 0.187 nan 8.240 nan 0.000 0.469 219 S N 2.037 117.820 115.700 0.138 0.000 2.501 219 S HA 0.172 4.642 4.470 0.000 0.000 0.220 219 S C 0.692 175.379 174.600 0.146 0.000 0.997 219 S CA 0.175 58.469 58.200 0.157 0.000 0.919 219 S CB 0.083 63.379 63.200 0.160 0.000 0.778 219 S HN 0.313 nan 8.310 nan 0.000 0.523 220 K N 0.937 121.418 120.400 0.135 0.000 2.210 220 K HA 0.627 4.947 4.320 0.000 0.000 0.236 220 K C -0.851 175.847 176.600 0.164 0.000 1.016 220 K CA -1.182 55.189 56.287 0.140 0.000 0.913 220 K CB 1.152 33.722 32.500 0.117 0.000 1.141 220 K HN 0.296 nan 8.250 nan 0.000 0.462 221 I N 0.910 121.591 120.570 0.185 0.000 2.392 221 I HA 0.376 4.546 4.170 0.000 0.000 0.295 221 I C -1.129 175.119 176.117 0.219 0.000 0.985 221 I CA -0.766 60.679 61.300 0.241 0.000 1.221 221 I CB 1.199 39.365 38.000 0.277 0.000 1.366 221 I HN 0.132 nan 8.210 nan 0.000 0.467 222 V N 7.387 127.443 119.914 0.237 0.000 2.604 222 V HA 0.825 4.945 4.120 0.000 0.000 0.305 222 V C -0.141 176.014 176.094 0.101 0.000 1.043 222 V CA -0.337 62.039 62.300 0.127 0.000 0.888 222 V CB 1.767 33.634 31.823 0.073 0.000 0.995 222 V HN 0.869 nan 8.190 nan 0.000 0.429 223 A N 6.735 129.503 122.820 -0.088 0.000 2.354 223 A HA 0.963 5.283 4.320 0.000 0.000 0.321 223 A C -2.857 174.419 177.584 -0.513 0.000 1.125 223 A CA -2.122 49.611 52.037 -0.506 0.000 0.799 223 A CB 1.495 20.163 19.000 -0.553 0.000 1.293 223 A HN 0.631 nan 8.150 nan 0.000 0.452 224 P HA -0.017 nan 4.420 nan 0.000 0.261 224 P C 1.277 178.398 177.300 -0.299 0.000 1.173 224 P CA 0.306 63.121 63.100 -0.474 0.000 0.760 224 P CB 0.487 31.875 31.700 -0.519 0.000 0.783 225 V N 3.699 123.498 119.914 -0.191 0.000 2.252 225 V HA -0.360 3.760 4.120 0.000 0.000 0.255 225 V C 2.224 178.249 176.094 -0.114 0.000 1.071 225 V CA 3.026 65.249 62.300 -0.128 0.000 1.050 225 V CB -0.928 30.841 31.823 -0.090 0.000 0.654 225 V HN 0.732 nan 8.190 nan 0.000 0.448 226 S N -0.552 115.082 115.700 -0.111 0.000 2.338 226 S HA -0.105 4.365 4.470 0.000 0.000 0.218 226 S C 2.084 176.630 174.600 -0.089 0.000 1.032 226 S CA 1.738 59.888 58.200 -0.085 0.000 0.999 226 S CB -0.644 62.513 63.200 -0.071 0.000 0.905 226 S HN 0.975 nan 8.310 nan 0.000 0.439 227 A N 1.692 124.438 122.820 -0.122 0.000 2.125 227 A HA 0.127 4.447 4.320 0.000 0.000 0.219 227 A C 2.177 179.690 177.584 -0.118 0.000 1.156 227 A CA 1.015 52.985 52.037 -0.112 0.000 0.671 227 A CB -0.803 18.114 19.000 -0.139 0.000 0.794 227 A HN 0.624 nan 8.150 nan 0.000 0.459 228 L N -0.582 120.556 121.223 -0.142 0.000 1.978 228 L HA -0.334 4.006 4.340 0.000 0.000 0.218 228 L C 2.977 179.810 176.870 -0.063 0.000 1.075 228 L CA 1.943 56.718 54.840 -0.108 0.000 0.767 228 L CB -0.657 41.350 42.059 -0.087 0.000 0.890 228 L HN 0.478 nan 8.230 nan 0.000 0.434 229 A N 0.050 122.838 122.820 -0.053 0.000 1.915 229 A HA -0.352 3.968 4.320 0.000 0.000 0.220 229 A C 2.057 179.626 177.584 -0.026 0.000 1.198 229 A CA 2.462 54.478 52.037 -0.034 0.000 0.647 229 A CB -1.123 17.857 19.000 -0.034 0.000 0.825 229 A HN 0.739 nan 8.150 nan 0.000 0.456 230 N N -0.303 118.381 118.700 -0.025 0.000 2.309 230 N HA -0.122 4.618 4.740 0.000 0.000 0.182 230 N C 1.457 176.958 175.510 -0.015 0.000 1.018 230 N CA 1.669 54.709 53.050 -0.015 0.000 0.876 230 N CB -0.197 38.284 38.487 -0.009 0.000 0.972 230 N HN 0.334 nan 8.380 nan 0.000 0.434 231 I N 1.172 121.729 120.570 -0.021 0.000 2.286 231 I HA -0.123 4.047 4.170 0.000 0.000 0.245 231 I C 2.340 178.436 176.117 -0.035 0.000 1.104 231 I CA 0.677 61.959 61.300 -0.029 0.000 1.397 231 I CB -0.868 37.116 38.000 -0.027 0.000 1.072 231 I HN 0.086 nan 8.210 nan 0.000 0.417 232 M N 0.722 120.306 119.600 -0.027 0.000 2.065 232 M HA -0.200 4.280 4.480 0.000 0.000 0.259 232 M C 2.149 178.446 176.300 -0.006 0.000 1.069 232 M CA 1.651 56.942 55.300 -0.016 0.000 1.110 232 M CB -1.300 31.294 32.600 -0.011 0.000 1.328 232 M HN 0.164 nan 8.290 nan 0.000 0.405 233 K N -0.223 120.173 120.400 -0.007 0.000 2.286 233 K HA -0.205 4.115 4.320 0.000 0.000 0.203 233 K C 1.573 178.175 176.600 0.002 0.000 1.045 233 K CA 1.547 57.834 56.287 -0.001 0.000 0.935 233 K CB -0.291 32.207 32.500 -0.004 0.000 0.737 233 K HN 0.403 nan 8.250 nan 0.000 0.460 234 D N 0.487 120.885 120.400 -0.002 0.000 2.110 234 D HA -0.088 4.552 4.640 0.000 0.000 0.202 234 D C 1.698 178.008 176.300 0.017 0.000 0.975 234 D CA 1.031 55.033 54.000 0.002 0.000 0.839 234 D CB 0.161 40.953 40.800 -0.013 0.000 0.996 234 D HN 0.154 nan 8.370 nan 0.000 0.464 235 I N -3.137 117.446 120.570 0.021 0.000 3.226 235 I HA 0.286 4.456 4.170 0.000 0.000 0.277 235 I C 1.419 177.570 176.117 0.057 0.000 1.243 235 I CA 1.013 62.350 61.300 0.062 0.000 1.459 235 I CB -0.703 37.365 38.000 0.112 0.000 1.093 235 I HN 0.195 nan 8.210 nan 0.000 0.453 236 G N 1.403 110.226 108.800 0.038 0.000 2.144 236 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 236 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 236 G C 0.515 175.436 174.900 0.036 0.000 0.988 236 G CA 0.054 45.174 45.100 0.033 0.000 0.659 236 G HN 0.906 nan 8.290 nan 0.000 0.522 237 A N -0.361 122.482 122.820 0.039 0.000 2.507 237 A HA 0.687 5.007 4.320 0.000 0.000 0.235 237 A C 0.728 178.330 177.584 0.031 0.000 1.070 237 A CA 1.391 53.453 52.037 0.042 0.000 0.768 237 A CB 0.576 19.602 19.000 0.044 0.000 1.011 237 A HN 1.298 nan 8.150 nan 0.000 0.502 238 S N -0.238 115.482 115.700 0.032 0.000 2.536 238 S HA 0.374 4.844 4.470 0.000 0.000 0.271 238 S C -0.671 173.944 174.600 0.025 0.000 1.134 238 S CA -0.556 57.659 58.200 0.024 0.000 0.897 238 S CB 1.410 64.623 63.200 0.022 0.000 1.094 238 S HN 0.821 nan 8.310 nan 0.000 0.473 239 E N 2.677 122.888 120.200 0.018 0.000 2.529 239 E HA 0.040 4.390 4.350 0.000 0.000 0.259 239 E C 0.450 177.062 176.600 0.020 0.000 0.966 239 E CA 0.167 56.577 56.400 0.016 0.000 0.937 239 E CB 0.397 30.102 29.700 0.009 0.000 0.923 239 E HN 0.540 nan 8.360 nan 0.000 0.468 243 G N 0.307 109.100 108.800 -0.011 0.000 2.149 243 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 243 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 243 G C -0.181 174.720 174.900 0.001 0.000 1.018 243 G CA 0.230 45.327 45.100 -0.005 0.000 0.728 243 G HN 0.221 nan 8.290 nan 0.000 0.508 244 E N -0.310 119.893 120.200 0.006 0.000 2.250 244 E HA 0.657 5.007 4.350 0.000 0.000 0.269 244 E C 0.610 177.227 176.600 0.027 0.000 1.018 244 E CA -0.811 55.600 56.400 0.017 0.000 0.873 244 E CB 0.740 30.451 29.700 0.019 0.000 1.134 244 E HN 0.160 nan 8.360 nan 0.000 0.403 245 M N 2.876 122.498 119.600 0.037 0.000 2.063 245 M HA 0.346 4.826 4.480 0.000 0.000 0.348 245 M C -0.565 175.770 176.300 0.059 0.000 1.180 245 M CA 0.230 55.554 55.300 0.041 0.000 1.059 245 M CB 0.308 32.930 32.600 0.037 0.000 1.544 245 M HN 0.441 nan 8.290 nan 0.000 0.447 246 M N 1.340 120.978 119.600 0.063 0.000 2.821 246 M HA 0.923 5.403 4.480 0.000 0.000 0.304 246 M C 0.296 176.641 176.300 0.074 0.000 1.233 246 M CA -0.799 54.549 55.300 0.081 0.000 0.851 246 M CB 2.582 35.240 32.600 0.097 0.000 1.723 246 M HN 0.721 nan 8.290 nan 0.000 0.493 247 G N 0.324 109.171 108.800 0.079 0.000 2.673 247 G HA2 0.216 4.176 3.960 0.000 0.000 0.292 247 G HA3 0.216 4.176 3.960 0.000 0.000 0.292 247 G C -1.686 173.247 174.900 0.055 0.000 1.450 247 G CA -0.711 44.428 45.100 0.064 0.000 0.837 247 G HN 0.704 nan 8.290 nan 0.000 0.505 248 N N -0.194 118.528 118.700 0.037 0.000 2.412 248 N HA 0.057 4.797 4.740 0.000 0.000 0.254 248 N C 0.949 176.466 175.510 0.012 0.000 1.232 248 N CA 0.109 53.169 53.050 0.018 0.000 0.880 248 N CB 0.481 38.974 38.487 0.009 0.000 1.076 248 N HN 0.485 nan 8.380 nan 0.000 0.458 249 c N 1.786 120.381 118.600 -0.008 0.000 2.825 249 c HA 0.381 4.951 4.570 0.000 0.000 0.279 249 c C 1.870 175.951 174.090 -0.014 0.000 1.910 249 c CA 0.438 56.760 56.329 -0.011 0.000 1.960 249 c CB -0.331 42.161 42.510 -0.029 0.000 1.951 249 c HN 0.921 nan 8.230 nan 0.000 0.587 250 A N -0.366 122.444 122.820 -0.017 0.000 4.219 250 A HA -0.257 4.063 4.320 0.000 0.000 0.252 250 A C 1.421 179.001 177.584 -0.006 0.000 0.737 250 A CA 2.167 54.195 52.037 -0.015 0.000 1.245 250 A CB -2.349 16.641 19.000 -0.017 0.000 1.105 250 A HN 1.817 nan 8.150 nan 0.000 0.713 251 S N -2.037 113.664 115.700 0.002 0.000 2.666 251 S HA 0.421 4.891 4.470 0.000 0.000 0.239 251 S C 1.165 175.774 174.600 0.014 0.000 1.031 251 S CA 0.915 59.120 58.200 0.010 0.000 1.015 251 S CB 0.486 63.697 63.200 0.018 0.000 0.981 251 S HN 1.107 nan 8.310 nan 0.000 0.547 252 V N 1.844 121.762 119.914 0.007 0.000 2.809 252 V HA -0.011 4.109 4.120 0.000 0.000 0.256 252 V C 2.248 178.329 176.094 -0.022 0.000 1.080 252 V CA 1.838 64.136 62.300 -0.004 0.000 1.102 252 V CB -0.342 31.475 31.823 -0.011 0.000 0.705 252 V HN 0.591 nan 8.190 nan 0.000 0.475 253 Q N -1.340 118.450 119.800 -0.016 0.000 2.396 253 Q HA 0.078 4.418 4.340 0.000 0.000 0.209 253 Q C 1.700 177.693 176.000 -0.012 0.000 0.906 253 Q CA 0.769 56.559 55.803 -0.022 0.000 0.927 253 Q CB 0.464 29.190 28.738 -0.019 0.000 1.069 253 Q HN 0.550 nan 8.270 nan 0.000 0.523 254 S N 0.202 115.901 115.700 -0.001 0.000 2.554 254 S HA 0.146 4.616 4.470 0.000 0.000 0.226 254 S C -0.000 174.614 174.600 0.023 0.000 0.980 254 S CA -0.268 57.937 58.200 0.009 0.000 0.939 254 S CB 0.336 63.541 63.200 0.008 0.000 0.832 254 S HN 0.094 nan 8.310 nan 0.000 0.486 255 L N 3.450 124.692 121.223 0.032 0.000 2.418 255 L HA 0.460 4.800 4.340 0.000 0.000 0.265 255 L C -2.306 174.622 176.870 0.097 0.000 1.143 255 L CA -2.105 52.779 54.840 0.074 0.000 0.809 255 L CB -0.155 41.959 42.059 0.091 0.000 1.124 255 L HN -0.047 nan 8.230 nan 0.000 0.456 256 P HA 0.079 nan 4.420 nan 0.000 0.269 256 P C -1.319 176.101 177.300 0.200 0.000 1.209 256 P CA -0.157 63.018 63.100 0.126 0.000 0.776 256 P CB 0.384 32.136 31.700 0.087 0.000 0.876 257 D N 1.408 121.880 120.400 0.120 0.000 2.225 257 D HA 0.317 4.957 4.640 0.000 0.000 0.248 257 D C -0.092 176.251 176.300 0.071 0.000 1.096 257 D CA -0.090 53.980 54.000 0.117 0.000 0.863 257 D CB 0.413 41.242 40.800 0.048 0.000 1.156 257 D HN 0.101 nan 8.370 nan 0.000 0.450 258 I N 2.287 122.904 120.570 0.078 0.000 2.460 258 I HA 0.415 4.585 4.170 0.000 0.000 0.298 258 I C 0.398 176.413 176.117 -0.169 0.000 0.989 258 I CA -0.405 60.828 61.300 -0.112 0.000 1.173 258 I CB 1.437 39.392 38.000 -0.075 0.000 1.338 258 I HN 0.441 nan 8.210 nan 0.000 0.456 259 T N 2.403 116.731 114.554 -0.376 0.000 2.932 259 T HA 0.663 5.013 4.350 0.000 0.000 0.318 259 T C -1.145 173.267 174.700 -0.479 0.000 1.265 259 T CA -0.613 61.345 62.100 -0.237 0.000 1.036 259 T CB 1.398 70.218 68.868 -0.080 0.000 1.209 259 T HN 0.125 nan 8.240 nan 0.000 0.484 260 F N 0.910 120.776 119.950 -0.139 0.000 2.482 260 F HA 0.578 5.105 4.527 0.000 0.000 0.331 260 F C 0.620 176.336 175.800 -0.140 0.000 1.115 260 F CA -0.846 57.038 58.000 -0.192 0.000 0.955 260 F CB 2.322 41.160 39.000 -0.271 0.000 1.136 260 F HN 0.576 nan 8.300 nan 0.000 0.452 261 T N 5.130 119.699 114.554 0.024 0.000 2.738 261 T HA 0.512 4.862 4.350 0.000 0.000 0.298 261 T C -0.315 174.396 174.700 0.020 0.000 0.962 261 T CA -0.313 61.790 62.100 0.005 0.000 0.972 261 T CB 0.139 69.002 68.868 -0.010 0.000 0.928 261 T HN 0.196 nan 8.240 nan 0.000 0.474 262 I N 3.621 124.204 120.570 0.022 0.000 2.420 262 I HA 0.364 4.534 4.170 0.000 0.000 0.282 262 I C 0.402 176.554 176.117 0.058 0.000 1.019 262 I CA -0.876 60.449 61.300 0.041 0.000 1.130 262 I CB 0.313 38.350 38.000 0.060 0.000 1.262 262 I HN 0.637 nan 8.210 nan 0.000 0.454 263 N N 4.714 123.450 118.700 0.061 0.000 2.780 263 N HA -0.171 4.569 4.740 0.000 0.000 0.248 263 N C 1.099 176.647 175.510 0.063 0.000 1.102 263 N CA 1.291 54.385 53.050 0.073 0.000 0.697 263 N CB -0.774 37.778 38.487 0.108 0.000 1.028 263 N HN 1.123 nan 8.380 nan 0.000 0.554 264 G N -3.191 105.634 108.800 0.042 0.000 2.253 264 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 264 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 264 G C 0.062 174.977 174.900 0.024 0.000 0.998 264 G CA 0.327 45.449 45.100 0.036 0.000 0.621 264 G HN 0.646 nan 8.290 nan 0.000 0.524 265 V N 2.559 122.479 119.914 0.011 0.000 2.483 265 V HA 0.620 4.740 4.120 0.000 0.000 0.295 265 V C 0.242 176.297 176.094 -0.066 0.000 1.035 265 V CA -0.796 61.478 62.300 -0.044 0.000 0.896 265 V CB 1.944 33.689 31.823 -0.130 0.000 0.986 265 V HN 0.474 nan 8.190 nan 0.000 0.447 266 K N 4.400 124.760 120.400 -0.066 0.000 2.268 266 K HA 0.452 4.772 4.320 0.000 0.000 0.276 266 K C -0.708 175.851 176.600 -0.069 0.000 1.080 266 K CA -0.328 55.929 56.287 -0.051 0.000 0.910 266 K CB 1.283 33.760 32.500 -0.037 0.000 1.163 266 K HN 0.723 nan 8.250 nan 0.000 0.465 267 Q N 4.407 124.171 119.800 -0.060 0.000 2.290 267 Q HA 0.345 4.685 4.340 0.000 0.000 0.259 267 Q C -2.277 173.768 176.000 0.074 0.000 0.941 267 Q CA -2.118 53.645 55.803 -0.066 0.000 0.912 267 Q CB 1.995 30.570 28.738 -0.271 0.000 1.244 267 Q HN 0.507 nan 8.270 nan 0.000 0.441 268 P HA 0.144 nan 4.420 nan 0.000 0.276 268 P C -1.091 176.315 177.300 0.177 0.000 1.244 268 P CA -0.465 62.701 63.100 0.111 0.000 0.801 268 P CB 0.923 32.659 31.700 0.059 0.000 1.006 269 L N 3.099 124.419 121.223 0.162 0.000 2.529 269 L HA 0.429 4.769 4.340 0.000 0.000 0.258 269 L C -2.626 174.346 176.870 0.170 0.000 1.032 269 L CA -2.168 52.786 54.840 0.190 0.000 0.899 269 L CB 1.674 43.959 42.059 0.376 0.000 1.174 269 L HN 0.186 nan 8.230 nan 0.000 0.458 270 P HA 0.243 nan 4.420 nan 0.000 0.272 270 P C -2.366 174.680 177.300 -0.423 0.000 1.230 270 P CA -1.226 61.815 63.100 -0.098 0.000 0.788 270 P CB 0.489 32.123 31.700 -0.111 0.000 0.949 271 P HA -0.163 nan 4.420 nan 0.000 0.219 271 P C 1.887 178.782 177.300 -0.676 0.000 1.146 271 P CA 1.633 64.016 63.100 -1.196 0.000 0.808 271 P CB -0.299 31.104 31.700 -0.495 0.000 0.779 272 S N -0.915 114.571 115.700 -0.358 0.000 2.419 272 S HA -0.141 4.329 4.470 0.000 0.000 0.233 272 S C 1.814 176.314 174.600 -0.166 0.000 1.016 272 S CA 1.402 59.483 58.200 -0.199 0.000 0.974 272 S CB -0.746 62.369 63.200 -0.142 0.000 0.786 272 S HN 0.119 nan 8.310 nan 0.000 0.492 273 A N 0.476 123.171 122.820 -0.209 0.000 1.942 273 A HA 0.251 4.571 4.320 0.000 0.000 0.209 273 A C 1.820 179.390 177.584 -0.024 0.000 1.214 273 A CA 0.739 52.711 52.037 -0.108 0.000 0.686 273 A CB -0.733 18.215 19.000 -0.088 0.000 0.871 273 A HN 0.849 nan 8.150 nan 0.000 0.460 274 Y N -2.145 118.180 120.300 0.042 0.000 2.466 274 Y HA 0.623 5.173 4.550 0.000 0.000 0.272 274 Y C 0.103 176.041 175.900 0.063 0.000 1.169 274 Y CA -1.703 56.437 58.100 0.067 0.000 1.285 274 Y CB -0.588 37.927 38.460 0.092 0.000 1.078 274 Y HN 0.058 nan 8.280 nan 0.000 0.523 275 I N 2.055 122.657 120.570 0.053 0.000 2.378 275 I HA 0.298 4.468 4.170 0.000 0.000 0.291 275 I C -0.953 175.194 176.117 0.050 0.000 0.992 275 I CA -1.031 60.316 61.300 0.078 0.000 1.154 275 I CB 1.200 39.199 38.000 -0.001 0.000 1.315 275 I HN 0.020 nan 8.210 nan 0.000 0.448 276 E N 5.648 125.897 120.200 0.082 0.000 2.113 276 E HA 0.477 4.827 4.350 0.000 0.000 0.273 276 E C -0.210 176.436 176.600 0.077 0.000 0.924 276 E CA -0.445 55.997 56.400 0.070 0.000 0.764 276 E CB 1.837 31.584 29.700 0.078 0.000 1.104 276 E HN 0.722 nan 8.360 nan 0.000 0.406 277 G N 2.732 111.569 108.800 0.062 0.000 2.504 277 G HA2 0.263 4.223 3.960 0.000 0.000 0.326 277 G HA3 0.263 4.223 3.960 0.000 0.000 0.326 277 G C -0.256 174.689 174.900 0.075 0.000 1.073 277 G CA -0.448 44.691 45.100 0.065 0.000 1.030 277 G HN 0.271 nan 8.290 nan 0.000 0.448 278 D N 2.499 122.966 120.400 0.111 0.000 2.963 278 D HA 0.109 4.749 4.640 0.000 0.000 0.361 278 D C 0.458 176.865 176.300 0.179 0.000 1.317 278 D CA -0.030 54.038 54.000 0.114 0.000 0.832 278 D CB 0.748 41.606 40.800 0.096 0.000 1.135 278 D HN 0.610 nan 8.370 nan 0.000 0.476 279 Q N 0.754 120.648 119.800 0.156 0.000 2.382 279 Q HA -0.279 4.061 4.340 0.000 0.000 0.345 279 Q C -0.095 175.943 176.000 0.063 0.000 1.350 279 Q CA 1.073 56.951 55.803 0.124 0.000 0.892 279 Q CB -1.848 26.959 28.738 0.114 0.000 1.058 279 Q HN 0.586 nan 8.270 nan 0.000 0.318 280 A N 1.843 124.596 122.820 -0.112 0.000 3.563 280 A HA -0.184 4.136 4.320 0.000 0.000 0.236 280 A C -0.654 176.609 177.584 -0.535 0.000 1.113 280 A CA 0.888 52.696 52.037 -0.381 0.000 1.576 280 A CB -1.819 16.836 19.000 -0.575 0.000 0.969 280 A HN 0.802 nan 8.150 nan 0.000 0.844 281 F N -0.232 119.727 119.950 0.015 0.000 2.482 281 F HA 0.594 5.121 4.527 0.000 0.000 0.331 281 F C 0.467 176.280 175.800 0.022 0.000 1.115 281 F CA -0.951 57.060 58.000 0.018 0.000 0.955 281 F CB 1.840 40.851 39.000 0.018 0.000 1.136 281 F HN 0.173 nan 8.300 nan 0.000 0.452 282 c N 2.269 120.974 118.600 0.176 0.000 2.321 282 c HA 0.584 5.154 4.570 0.000 0.000 0.323 282 c C 0.279 174.443 174.090 0.125 0.000 1.191 282 c CA -0.624 55.776 56.329 0.118 0.000 1.455 282 c CB 0.674 43.229 42.510 0.074 0.000 2.083 282 c HN 0.853 nan 8.230 nan 0.000 0.442 283 T N 1.528 116.153 114.554 0.118 0.000 2.929 283 T HA 0.323 4.673 4.350 0.000 0.000 0.284 283 T C 0.137 174.907 174.700 0.117 0.000 1.014 283 T CA 0.106 62.269 62.100 0.105 0.000 1.051 283 T CB 1.241 70.161 68.868 0.086 0.000 1.028 283 T HN 0.634 nan 8.240 nan 0.000 0.485 284 S N 1.876 117.644 115.700 0.114 0.000 2.400 284 S HA 0.385 4.855 4.470 0.000 0.000 0.295 284 S C 1.001 175.680 174.600 0.131 0.000 1.113 284 S CA -0.821 57.465 58.200 0.143 0.000 1.064 284 S CB -0.261 63.006 63.200 0.111 0.000 0.990 284 S HN 0.852 nan 8.310 nan 0.000 0.502 285 G N 5.326 114.224 108.800 0.164 0.000 3.284 285 G HA2 0.407 4.367 3.960 0.000 0.000 0.251 285 G HA3 0.407 4.367 3.960 0.000 0.000 0.251 285 G C -0.608 174.377 174.900 0.142 0.000 0.913 285 G CA -0.044 45.141 45.100 0.142 0.000 1.947 285 G HN 0.540 nan 8.290 nan 0.000 0.635 286 L N 0.306 121.594 121.223 0.109 0.000 2.408 286 L HA 0.856 5.196 4.340 0.000 0.000 0.268 286 L C 0.426 177.334 176.870 0.063 0.000 0.986 286 L CA -0.588 54.308 54.840 0.093 0.000 0.820 286 L CB 2.068 44.157 42.059 0.049 0.000 1.303 286 L HN 0.263 nan 8.230 nan 0.000 0.411 287 G N -0.028 108.808 108.800 0.060 0.000 2.866 287 G HA2 0.621 4.581 3.960 0.000 0.000 0.289 287 G HA3 0.621 4.581 3.960 0.000 0.000 0.289 287 G C -1.337 173.561 174.900 -0.002 0.000 1.396 287 G CA -0.564 44.553 45.100 0.027 0.000 0.848 287 G HN 0.524 nan 8.290 nan 0.000 0.515 288 S N -0.395 115.291 115.700 -0.023 0.000 2.528 288 S HA 0.451 4.921 4.470 0.000 0.000 0.277 288 S C 0.527 175.090 174.600 -0.061 0.000 1.297 288 S CA -0.278 57.888 58.200 -0.057 0.000 1.052 288 S CB 1.480 64.655 63.200 -0.043 0.000 0.917 288 S HN 0.822 nan 8.310 nan 0.000 0.492 289 S N 2.211 117.849 115.700 -0.103 0.000 2.498 289 S HA 0.367 4.837 4.470 0.000 0.000 0.281 289 S C 1.313 175.873 174.600 -0.067 0.000 1.265 289 S CA -0.185 57.961 58.200 -0.091 0.000 1.071 289 S CB -0.068 63.044 63.200 -0.146 0.000 0.894 289 S HN 0.901 nan 8.310 nan 0.000 0.491 290 G N 4.153 112.928 108.800 -0.041 0.000 2.576 290 G HA2 0.138 4.098 3.960 0.000 0.000 0.210 290 G HA3 0.138 4.098 3.960 0.000 0.000 0.210 290 G C 0.254 175.140 174.900 -0.023 0.000 1.143 290 G CA 0.024 45.110 45.100 -0.025 0.000 0.819 290 G HN 0.636 nan 8.290 nan 0.000 0.534 291 V N 2.625 122.517 119.914 -0.036 0.000 2.686 291 V HA 0.245 4.365 4.120 0.000 0.000 0.295 291 V C -1.892 174.175 176.094 -0.046 0.000 1.055 291 V CA -1.392 60.887 62.300 -0.035 0.000 1.050 291 V CB 1.378 33.160 31.823 -0.068 0.000 0.984 291 V HN 0.107 nan 8.190 nan 0.000 0.482 292 P HA 0.174 nan 4.420 nan 0.000 0.271 292 P C -0.572 176.714 177.300 -0.023 0.000 1.220 292 P CA -0.181 62.908 63.100 -0.018 0.000 0.768 292 P CB 0.317 32.018 31.700 0.001 0.000 0.848 293 S N 1.786 117.468 115.700 -0.030 0.000 2.499 293 S HA 0.210 4.680 4.470 0.000 0.000 0.275 293 S C 0.526 175.122 174.600 -0.008 0.000 1.257 293 S CA -0.608 57.576 58.200 -0.027 0.000 1.050 293 S CB 0.084 63.265 63.200 -0.032 0.000 0.937 293 S HN 0.259 nan 8.310 nan 0.000 0.490 294 N N 1.437 120.140 118.700 0.005 0.000 2.313 294 N HA 0.157 4.897 4.740 0.000 0.000 0.207 294 N C 0.679 176.191 175.510 0.003 0.000 1.141 294 N CA 0.212 53.268 53.050 0.009 0.000 0.830 294 N CB 0.522 39.023 38.487 0.024 0.000 1.008 294 N HN 0.800 nan 8.380 nan 0.000 0.481 295 T N -2.480 112.074 114.554 -0.001 0.000 2.042 295 T HA 0.356 4.706 4.350 0.000 0.000 0.161 295 T C -1.116 173.582 174.700 -0.003 0.000 0.728 295 T CA -0.197 61.902 62.100 -0.001 0.000 0.909 295 T CB -0.253 68.615 68.868 0.000 0.000 2.974 295 T HN 0.005 nan 8.240 nan 0.000 0.385 296 S N 0.909 116.609 115.700 -0.000 0.000 2.532 296 S HA 0.634 5.104 4.470 0.000 0.000 0.299 296 S C -0.664 173.935 174.600 -0.002 0.000 1.105 296 S CA -0.633 57.567 58.200 0.000 0.000 1.018 296 S CB 1.520 64.728 63.200 0.013 0.000 1.021 296 S HN 0.747 nan 8.310 nan 0.000 0.483 297 E N 1.289 121.474 120.200 -0.024 0.000 2.975 297 E HA -0.024 4.326 4.350 0.000 0.000 0.269 297 E C -0.058 176.524 176.600 -0.029 0.000 0.905 297 E CA 0.279 56.644 56.400 -0.058 0.000 0.967 297 E CB 0.051 29.687 29.700 -0.107 0.000 0.925 297 E HN 0.643 nan 8.360 nan 0.000 0.507 298 L N 2.147 123.334 121.223 -0.059 0.000 2.360 298 L HA 0.667 5.007 4.340 0.000 0.000 0.271 298 L C -0.961 175.862 176.870 -0.078 0.000 1.057 298 L CA -0.764 54.065 54.840 -0.018 0.000 0.803 298 L CB 0.813 42.828 42.059 -0.074 0.000 1.207 298 L HN 0.396 nan 8.230 nan 0.000 0.445 299 W N 2.720 123.919 121.300 -0.169 0.000 2.647 299 W HA 0.743 5.403 4.660 0.000 0.000 0.353 299 W C -0.743 175.632 176.519 -0.240 0.000 1.080 299 W CA -0.480 56.783 57.345 -0.136 0.000 1.208 299 W CB 1.415 30.824 29.460 -0.085 0.000 1.396 299 W HN 0.310 nan 8.180 nan 0.000 0.573 300 I N 2.752 123.384 120.570 0.103 0.000 2.406 300 I HA 0.249 4.419 4.170 0.000 0.000 0.290 300 I C -0.953 175.283 176.117 0.198 0.000 0.999 300 I CA -0.899 60.409 61.300 0.013 0.000 1.124 300 I CB 0.978 38.993 38.000 0.025 0.000 1.289 300 I HN 0.088 nan 8.210 nan 0.000 0.441 301 F N 5.277 125.177 119.950 -0.084 0.000 2.425 301 F HA 0.423 4.950 4.527 0.000 0.000 0.354 301 F C 1.007 176.808 175.800 0.002 0.000 1.162 301 F CA -1.104 56.801 58.000 -0.159 0.000 1.250 301 F CB 0.107 38.827 39.000 -0.466 0.000 1.579 301 F HN 0.427 nan 8.300 nan 0.000 0.589 302 G N 1.394 110.335 108.800 0.234 0.000 2.531 302 G HA2 0.057 4.017 3.960 0.000 0.000 0.253 302 G HA3 0.057 4.017 3.960 0.000 0.000 0.253 302 G C 0.782 175.771 174.900 0.149 0.000 1.439 302 G CA -0.381 44.818 45.100 0.165 0.000 1.056 302 G HN 0.348 nan 8.290 nan 0.000 0.555 303 D N -0.475 119.991 120.400 0.110 0.000 2.203 303 D HA -0.203 4.437 4.640 0.000 0.000 0.199 303 D C 2.724 179.071 176.300 0.079 0.000 0.997 303 D CA 1.714 55.757 54.000 0.070 0.000 0.863 303 D CB -0.645 40.245 40.800 0.151 0.000 0.928 303 D HN 0.238 nan 8.370 nan 0.000 0.458 304 V N -1.252 118.735 119.914 0.122 0.000 2.490 304 V HA -0.217 3.903 4.120 0.000 0.000 0.250 304 V C 2.126 178.269 176.094 0.083 0.000 1.061 304 V CA 1.291 63.657 62.300 0.111 0.000 1.064 304 V CB -0.887 31.031 31.823 0.158 0.000 0.670 304 V HN 0.018 nan 8.190 nan 0.000 0.461 305 F N 0.711 120.623 119.950 -0.064 0.000 2.149 305 F HA 0.163 4.690 4.527 0.000 0.000 0.294 305 F C 2.035 177.804 175.800 -0.053 0.000 1.095 305 F CA 1.761 59.676 58.000 -0.140 0.000 1.276 305 F CB -0.079 38.672 39.000 -0.415 0.000 1.023 305 F HN 0.071 nan 8.300 nan 0.000 0.480 306 L N -0.194 121.094 121.223 0.107 0.000 2.131 306 L HA -0.181 4.159 4.340 0.000 0.000 0.210 306 L C 2.434 179.225 176.870 -0.132 0.000 1.092 306 L CA 1.220 56.078 54.840 0.031 0.000 0.759 306 L CB -0.684 41.379 42.059 0.005 0.000 0.903 306 L HN 0.066 nan 8.230 nan 0.000 0.435 307 R N -0.208 120.197 120.500 -0.158 0.000 2.193 307 R HA -0.089 4.251 4.340 0.000 0.000 0.213 307 R C 1.869 178.027 176.300 -0.238 0.000 1.055 307 R CA 1.002 56.976 56.100 -0.209 0.000 0.995 307 R CB -0.109 30.118 30.300 -0.121 0.000 0.893 307 R HN 0.354 nan 8.270 nan 0.000 0.459 308 N N -0.989 117.513 118.700 -0.331 0.000 2.290 308 N HA -0.053 4.687 4.740 0.000 0.000 0.179 308 N C -0.630 174.373 175.510 -0.845 0.000 1.016 308 N CA 0.714 53.421 53.050 -0.571 0.000 0.871 308 N CB 0.330 38.420 38.487 -0.662 0.000 0.987 308 N HN 0.004 nan 8.380 nan 0.000 0.431 309 Y N 0.103 120.225 120.300 -0.297 0.000 2.331 309 Y HA 0.248 4.798 4.550 0.000 0.000 0.338 309 Y C -0.603 175.360 175.900 0.105 0.000 0.976 309 Y CA -1.175 56.849 58.100 -0.127 0.000 1.137 309 Y CB 0.237 38.527 38.460 -0.283 0.000 1.172 309 Y HN 0.020 nan 8.280 nan 0.000 0.478 310 Y N 2.474 122.869 120.300 0.159 0.000 2.597 310 Y HA 0.169 4.719 4.550 0.000 0.000 0.336 310 Y C 0.378 176.349 175.900 0.119 0.000 1.216 310 Y CA 0.505 58.715 58.100 0.182 0.000 1.463 310 Y CB 0.715 39.318 38.460 0.238 0.000 1.303 310 Y HN 0.562 nan 8.280 nan 0.000 0.576 311 T N 7.800 122.240 114.554 -0.190 0.000 2.792 311 T HA 0.584 4.934 4.350 0.000 0.000 0.280 311 T C -0.795 173.530 174.700 -0.625 0.000 0.990 311 T CA -0.606 61.291 62.100 -0.338 0.000 0.960 311 T CB -0.065 68.811 68.868 0.014 0.000 0.939 311 T HN 0.545 nan 8.240 nan 0.000 0.439 312 I N 4.480 124.553 120.570 -0.829 0.000 2.441 312 I HA 0.437 4.607 4.170 0.000 0.000 0.295 312 I C -1.112 174.475 176.117 -0.883 0.000 0.994 312 I CA -1.013 59.914 61.300 -0.621 0.000 1.144 312 I CB 1.560 39.339 38.000 -0.368 0.000 1.314 312 I HN 0.558 nan 8.210 nan 0.000 0.445 313 Y N 3.361 123.116 120.300 -0.908 0.000 2.328 313 Y HA 0.334 4.884 4.550 0.000 0.000 0.337 313 Y C -0.196 175.288 175.900 -0.693 0.000 0.966 313 Y CA -0.772 56.535 58.100 -1.322 0.000 1.136 313 Y CB 1.217 38.028 38.460 -2.749 0.000 1.170 313 Y HN 0.419 nan 8.280 nan 0.000 0.470 314 D N 3.261 123.645 120.400 -0.026 0.000 2.441 314 D HA 0.227 4.867 4.640 0.000 0.000 0.231 314 D C 0.557 177.056 176.300 0.332 0.000 1.073 314 D CA -0.303 53.782 54.000 0.141 0.000 0.850 314 D CB 0.979 41.813 40.800 0.057 0.000 1.062 314 D HN 0.502 nan 8.370 nan 0.000 0.524 315 R N 1.365 122.082 120.500 0.362 0.000 2.276 315 R HA 0.004 4.344 4.340 0.000 0.000 0.196 315 R C 1.814 178.242 176.300 0.212 0.000 0.961 315 R CA 0.580 56.886 56.100 0.343 0.000 1.024 315 R CB -0.300 30.273 30.300 0.455 0.000 0.940 315 R HN 0.542 nan 8.270 nan 0.000 0.480 316 T N -2.567 112.082 114.554 0.158 0.000 3.009 316 T HA 0.023 4.373 4.350 0.000 0.000 0.258 316 T C 1.118 175.851 174.700 0.054 0.000 1.063 316 T CA 0.852 63.006 62.100 0.090 0.000 1.139 316 T CB -0.033 68.869 68.868 0.056 0.000 0.890 316 T HN 0.140 nan 8.240 nan 0.000 0.471 317 N N 1.249 119.968 118.700 0.032 0.000 2.230 317 N HA 0.291 5.031 4.740 0.000 0.000 0.202 317 N C -0.675 174.860 175.510 0.041 0.000 1.119 317 N CA -0.304 52.741 53.050 -0.008 0.000 0.851 317 N CB -0.081 38.336 38.487 -0.117 0.000 0.990 317 N HN 0.435 nan 8.380 nan 0.000 0.497 318 N N 1.275 120.049 118.700 0.124 0.000 2.671 318 N HA -0.234 4.506 4.740 0.000 0.000 0.261 318 N C -1.366 174.256 175.510 0.187 0.000 1.053 318 N CA 0.808 53.963 53.050 0.175 0.000 0.732 318 N CB -0.700 37.852 38.487 0.107 0.000 0.887 318 N HN 0.491 nan 8.380 nan 0.000 0.546 319 K N -2.759 117.799 120.400 0.265 0.000 2.575 319 K HA 0.714 5.034 4.320 0.000 0.000 0.279 319 K C -1.499 175.280 176.600 0.298 0.000 0.969 319 K CA -1.061 55.379 56.287 0.255 0.000 0.868 319 K CB 1.602 34.197 32.500 0.158 0.000 1.457 319 K HN -0.076 nan 8.250 nan 0.000 0.426 320 V N 0.397 120.411 119.914 0.166 0.000 2.715 320 V HA 0.781 4.901 4.120 0.000 0.000 0.310 320 V C -0.005 175.813 176.094 -0.460 0.000 1.054 320 V CA -0.389 61.760 62.300 -0.252 0.000 0.928 320 V CB 1.820 33.424 31.823 -0.364 0.000 1.007 320 V HN 0.953 nan 8.190 nan 0.000 0.437 321 G N 1.806 110.025 108.800 -0.968 0.000 2.524 321 G HA2 0.777 4.737 3.960 0.000 0.000 0.310 321 G HA3 0.777 4.737 3.960 0.000 0.000 0.310 321 G C -1.698 172.420 174.900 -1.303 0.000 1.279 321 G CA -0.411 43.900 45.100 -1.315 0.000 0.974 321 G HN 0.347 nan 8.290 nan 0.000 0.484 322 F N 0.287 119.980 119.950 -0.428 0.000 2.546 322 F HA 0.817 5.344 4.527 0.000 0.000 0.320 322 F C 0.416 176.136 175.800 -0.133 0.000 1.076 322 F CA -0.837 57.038 58.000 -0.208 0.000 0.928 322 F CB 2.824 41.710 39.000 -0.190 0.000 1.189 322 F HN 0.710 nan 8.300 nan 0.000 0.465 323 A N 2.319 125.265 122.820 0.210 0.000 2.520 323 A HA 0.811 5.131 4.320 0.000 0.000 0.298 323 A C -3.073 174.717 177.584 0.343 0.000 1.051 323 A CA -1.947 50.180 52.037 0.150 0.000 0.690 323 A CB 1.620 20.463 19.000 -0.260 0.000 1.281 323 A HN 0.367 nan 8.150 nan 0.000 0.402 324 P HA 0.289 nan 4.420 nan 0.000 0.263 324 P C 0.065 177.424 177.300 0.098 0.000 1.195 324 P CA 0.486 63.640 63.100 0.089 0.000 0.762 324 P CB 0.582 32.325 31.700 0.072 0.000 0.799 325 A N 3.388 126.205 122.820 -0.005 0.000 2.407 325 A HA 0.565 4.885 4.320 0.000 0.000 0.248 325 A C 0.473 178.147 177.584 0.149 0.000 1.082 325 A CA 0.084 52.229 52.037 0.180 0.000 0.785 325 A CB 0.021 19.130 19.000 0.182 0.000 1.020 325 A HN 0.621 nan 8.150 nan 0.000 0.489 326 A N 0.000 122.942 122.820 0.204 0.000 2.254 326 A HA 0.000 4.320 4.320 0.000 0.000 0.244 326 A CA 0.000 52.091 52.037 0.090 0.000 0.836 326 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486