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 2cbn_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMNLIFLGTS AGVPTRTRNV TAILLNLQHP TQSGLWLFDC GEGTQHQLLH DATA SEQUENCE TAFNPGKLDK IFISHLHGDH LFGLPGLLCS RSMSGIIQPL TIYGPQGIRE DATA SEQUENCE FVETALRISG SWTDYPLEIV EIGAGEILDD GLRKVTAYPL EHPLECYGYR DATA SEQUENCE IEEHDAPGAL NAQALKAAGV PPGPLFQELK AGKTITLEDG RQINGADYLA DATA SEQUENCE APVPGKALAI FGDTGPCDAA LDLAKGVDVM VHEATLDITM EAKANSRGHS DATA SEQUENCE STRQAATLAR EAGVGKLIIT HVSSRYDDKG CQHLLRECRS IFPATELAND DATA SEQUENCE FTVFNV 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.575 177.584 -0.016 0.000 1.274 0 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 0 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 1 M N 1.606 121.186 119.600 -0.034 0.000 4.039 1 M HA -0.116 4.364 4.480 -0.000 0.000 0.157 1 M C -1.001 175.309 176.300 0.016 0.000 1.531 1 M CA 0.709 55.995 55.300 -0.024 0.000 1.095 1 M CB -1.798 30.788 32.600 -0.024 0.000 1.345 1 M HN 0.845 nan 8.290 nan 0.000 0.200 2 N N 3.351 122.063 118.700 0.021 0.000 2.235 2 N HA 0.725 5.465 4.740 -0.000 0.000 0.293 2 N C -1.109 174.423 175.510 0.037 0.000 1.083 2 N CA -0.681 52.404 53.050 0.058 0.000 0.801 2 N CB 2.247 40.783 38.487 0.081 0.000 1.559 2 N HN 0.556 nan 8.380 nan 0.000 0.472 3 L N 2.708 123.981 121.223 0.082 0.000 2.296 3 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 3 L C -0.485 176.404 176.870 0.033 0.000 1.023 3 L CA -0.641 54.204 54.840 0.008 0.000 0.812 3 L CB 1.120 43.197 42.059 0.030 0.000 1.223 3 L HN 0.390 nan 8.230 nan 0.000 0.421 4 I N 3.428 123.932 120.570 -0.110 0.000 2.420 4 I HA 0.271 4.441 4.170 -0.000 0.000 0.282 4 I C -0.523 175.515 176.117 -0.132 0.000 1.019 4 I CA -0.151 61.114 61.300 -0.058 0.000 1.130 4 I CB 1.044 38.928 38.000 -0.193 0.000 1.262 4 I HN 0.270 nan 8.210 nan 0.000 0.454 5 F N 5.966 125.939 119.950 0.038 0.000 2.472 5 F HA 0.222 4.748 4.527 -0.000 0.000 0.364 5 F C 1.174 176.867 175.800 -0.179 0.000 1.090 5 F CA 0.109 58.105 58.000 -0.007 0.000 1.188 5 F CB 0.685 39.721 39.000 0.060 0.000 1.105 5 F HN 0.437 nan 8.300 nan 0.000 0.536 6 L N 2.374 123.554 121.223 -0.072 0.000 2.316 6 L HA 0.322 4.662 4.340 -0.000 0.000 0.207 6 L C 1.151 177.891 176.870 -0.217 0.000 1.070 6 L CA 0.268 54.941 54.840 -0.278 0.000 0.820 6 L CB -0.093 41.873 42.059 -0.155 0.000 0.992 6 L HN 0.689 nan 8.230 nan 0.000 0.466 7 G N -0.941 107.842 108.800 -0.028 0.000 2.638 7 G HA2 0.446 4.406 3.960 -0.000 0.000 0.302 7 G HA3 0.446 4.406 3.960 -0.000 0.000 0.302 7 G C -0.134 174.811 174.900 0.076 0.000 1.365 7 G CA 0.124 45.219 45.100 -0.009 0.000 0.987 7 G HN -0.012 nan 8.290 nan 0.000 0.495 8 T N -2.331 112.239 114.554 0.027 0.000 3.275 8 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 8 T C 0.453 175.132 174.700 -0.034 0.000 0.988 8 T CA -0.076 62.043 62.100 0.032 0.000 0.936 8 T CB 0.472 69.330 68.868 -0.016 0.000 1.159 8 T HN 0.554 nan 8.240 nan 0.000 0.519 9 S N 1.393 117.039 115.700 -0.089 0.000 2.489 9 S HA 0.744 5.214 4.470 -0.000 0.000 0.291 9 S C 0.340 174.721 174.600 -0.364 0.000 1.151 9 S CA -0.516 57.587 58.200 -0.162 0.000 1.082 9 S CB 0.761 63.895 63.200 -0.111 0.000 1.019 9 S HN 0.734 nan 8.310 nan 0.000 0.492 10 A N 3.451 125.980 122.820 -0.485 0.000 2.454 10 A HA 0.542 4.862 4.320 -0.000 0.000 0.260 10 A C 1.600 178.956 177.584 -0.379 0.000 1.106 10 A CA 0.300 51.814 52.037 -0.871 0.000 0.780 10 A CB -0.975 17.710 19.000 -0.525 0.000 1.044 10 A HN 1.940 nan 8.150 nan 0.000 0.498 11 G N 1.027 109.671 108.800 -0.259 0.000 3.327 11 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 11 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 11 G C 0.657 175.509 174.900 -0.080 0.000 1.287 11 G CA 1.104 46.165 45.100 -0.064 0.000 0.953 11 G HN 1.967 nan 8.290 nan 0.000 0.549 12 V N 3.064 122.922 119.914 -0.093 0.000 3.007 12 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 12 V C -2.059 173.995 176.094 -0.066 0.000 1.120 12 V CA -1.419 60.845 62.300 -0.060 0.000 0.980 12 V CB 2.480 34.281 31.823 -0.037 0.000 1.033 12 V HN 0.300 nan 8.190 nan 0.000 0.429 13 P HA 0.367 nan 4.420 nan 0.000 0.274 13 P C -0.927 176.356 177.300 -0.030 0.000 1.237 13 P CA 0.103 63.181 63.100 -0.037 0.000 0.793 13 P CB 1.202 32.888 31.700 -0.022 0.000 0.977 14 T N -2.542 111.998 114.554 -0.023 0.000 2.865 14 T HA 0.399 4.749 4.350 -0.000 0.000 0.294 14 T C 1.196 175.892 174.700 -0.005 0.000 1.119 14 T CA -0.948 61.143 62.100 -0.016 0.000 1.007 14 T CB 1.530 70.388 68.868 -0.017 0.000 1.225 14 T HN 0.228 nan 8.240 nan 0.000 0.515 15 R N -0.026 120.473 120.500 -0.002 0.000 2.139 15 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 15 R C 2.349 178.656 176.300 0.012 0.000 1.145 15 R CA 2.223 58.325 56.100 0.003 0.000 0.976 15 R CB -0.603 29.698 30.300 0.002 0.000 0.866 15 R HN 0.919 nan 8.270 nan 0.000 0.449 16 T N -2.683 111.880 114.554 0.014 0.000 3.039 16 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 16 T C 0.781 175.501 174.700 0.033 0.000 1.052 16 T CA -0.109 62.007 62.100 0.027 0.000 1.125 16 T CB 0.304 69.187 68.868 0.025 0.000 0.908 16 T HN 0.032 nan 8.240 nan 0.000 0.473 17 R N 1.512 122.021 120.500 0.015 0.000 2.561 17 R HA 0.596 4.936 4.340 -0.000 0.000 0.297 17 R C -1.200 175.093 176.300 -0.012 0.000 0.969 17 R CA -0.785 55.317 56.100 0.004 0.000 0.879 17 R CB 1.269 31.563 30.300 -0.009 0.000 1.178 17 R HN 0.145 nan 8.270 nan 0.000 0.445 18 N N 0.947 119.639 118.700 -0.014 0.000 2.434 18 N HA 0.212 4.952 4.740 -0.000 0.000 0.266 18 N C 0.045 175.526 175.510 -0.048 0.000 1.223 18 N CA -0.613 52.424 53.050 -0.022 0.000 0.972 18 N CB 0.950 39.433 38.487 -0.007 0.000 1.207 18 N HN 0.336 nan 8.380 nan 0.000 0.525 19 V N -1.056 118.821 119.914 -0.061 0.000 3.503 19 V HA 0.215 4.335 4.120 -0.000 0.000 0.300 19 V C 0.553 176.589 176.094 -0.097 0.000 1.099 19 V CA -0.590 61.641 62.300 -0.114 0.000 1.117 19 V CB -0.462 31.282 31.823 -0.133 0.000 1.122 19 V HN 0.641 nan 8.190 nan 0.000 0.476 20 T N 2.221 116.677 114.554 -0.163 0.000 2.908 20 T HA 0.470 4.820 4.350 -0.000 0.000 0.301 20 T C 0.087 174.794 174.700 0.011 0.000 1.019 20 T CA 0.922 62.984 62.100 -0.063 0.000 1.152 20 T CB -0.048 68.763 68.868 -0.095 0.000 0.966 20 T HN 1.600 nan 8.240 nan 0.000 0.540 21 A N 4.359 127.224 122.820 0.076 0.000 2.534 21 A HA 0.569 4.889 4.320 -0.000 0.000 0.300 21 A C -0.989 176.626 177.584 0.052 0.000 1.054 21 A CA -0.742 51.339 52.037 0.073 0.000 0.858 21 A CB 0.875 19.895 19.000 0.034 0.000 1.333 21 A HN 0.755 nan 8.150 nan 0.000 0.391 22 I N 2.953 123.555 120.570 0.054 0.000 2.436 22 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 22 I C -0.501 175.615 176.117 -0.000 0.000 1.010 22 I CA -0.605 60.629 61.300 -0.109 0.000 1.098 22 I CB 1.847 39.718 38.000 -0.214 0.000 1.266 22 I HN 0.561 nan 8.210 nan 0.000 0.434 23 L N 6.236 127.394 121.223 -0.109 0.000 2.307 23 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 23 L C -0.913 175.942 176.870 -0.026 0.000 1.051 23 L CA -0.819 53.989 54.840 -0.053 0.000 0.804 23 L CB 1.914 43.851 42.059 -0.203 0.000 1.197 23 L HN 0.421 nan 8.230 nan 0.000 0.431 24 L N 4.613 125.907 121.223 0.119 0.000 2.342 24 L HA 0.413 4.753 4.340 -0.000 0.000 0.276 24 L C -0.465 176.428 176.870 0.037 0.000 0.997 24 L CA -0.197 54.712 54.840 0.116 0.000 0.838 24 L CB 1.205 43.461 42.059 0.328 0.000 1.224 24 L HN 0.431 nan 8.230 nan 0.000 0.416 25 N N 5.266 123.951 118.700 -0.026 0.000 2.414 25 N HA 0.327 5.067 4.740 -0.000 0.000 0.256 25 N C -1.280 174.190 175.510 -0.067 0.000 1.029 25 N CA -0.092 52.941 53.050 -0.027 0.000 0.948 25 N CB 0.603 39.117 38.487 0.044 0.000 1.102 25 N HN 0.634 nan 8.380 nan 0.000 0.496 26 L N 3.908 125.039 121.223 -0.152 0.000 2.321 26 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 26 L C 0.168 176.955 176.870 -0.138 0.000 1.050 26 L CA -0.568 54.143 54.840 -0.216 0.000 0.893 26 L CB 0.719 42.500 42.059 -0.462 0.000 1.272 26 L HN 0.350 nan 8.230 nan 0.000 0.435 27 Q N 2.592 122.348 119.800 -0.074 0.000 2.423 27 Q HA 0.292 4.632 4.340 -0.000 0.000 0.235 27 Q C 0.160 176.130 176.000 -0.050 0.000 1.100 27 Q CA -0.135 55.644 55.803 -0.041 0.000 0.908 27 Q CB 0.214 28.947 28.738 -0.008 0.000 1.312 27 Q HN 0.739 nan 8.270 nan 0.000 0.497 28 H N 0.503 119.538 119.070 -0.058 0.000 2.676 28 H HA 0.601 5.157 4.556 -0.000 0.000 0.352 28 H C -2.025 173.286 175.328 -0.028 0.000 1.193 28 H CA -1.200 54.819 56.048 -0.049 0.000 1.243 28 H CB 0.401 30.122 29.762 -0.067 0.000 1.751 28 H HN 0.394 nan 8.280 nan 0.000 0.567 29 P HA 0.036 nan 4.420 nan 0.000 0.220 29 P C 0.839 178.134 177.300 -0.008 0.000 1.152 29 P CA 2.373 65.467 63.100 -0.011 0.000 0.812 29 P CB 0.227 31.923 31.700 -0.007 0.000 0.792 30 T N -2.391 112.157 114.554 -0.010 0.000 3.332 30 T HA 0.150 4.500 4.350 -0.000 0.000 0.304 30 T C 0.063 174.759 174.700 -0.007 0.000 0.971 30 T CA 0.024 62.122 62.100 -0.004 0.000 0.954 30 T CB 0.447 69.317 68.868 0.004 0.000 1.175 30 T HN 0.146 nan 8.240 nan 0.000 0.519 31 Q N 1.364 121.149 119.800 -0.025 0.000 2.706 31 Q HA 0.170 4.510 4.340 -0.000 0.000 0.335 31 Q C -0.071 175.881 176.000 -0.080 0.000 0.796 31 Q CA -0.090 55.686 55.803 -0.045 0.000 1.046 31 Q CB 0.825 29.529 28.738 -0.056 0.000 1.448 31 Q HN 0.441 nan 8.270 nan 0.000 0.385 32 S N -1.044 114.626 115.700 -0.051 0.000 3.697 32 S HA 0.484 4.954 4.470 -0.000 0.000 0.207 32 S C 0.688 175.261 174.600 -0.045 0.000 1.459 32 S CA -0.227 57.943 58.200 -0.050 0.000 1.122 32 S CB 0.271 63.459 63.200 -0.020 0.000 1.311 32 S HN 0.364 nan 8.310 nan 0.000 0.487 33 G N 0.732 109.475 108.800 -0.094 0.000 2.613 33 G HA2 0.690 4.650 3.960 -0.000 0.000 0.303 33 G HA3 0.690 4.650 3.960 -0.000 0.000 0.303 33 G C -0.930 173.916 174.900 -0.091 0.000 1.312 33 G CA -1.075 43.985 45.100 -0.066 0.000 1.036 33 G HN 0.514 nan 8.290 nan 0.000 0.513 34 L N -0.538 120.690 121.223 0.009 0.000 2.346 34 L HA 0.546 4.886 4.340 -0.000 0.000 0.274 34 L C -1.170 175.868 176.870 0.281 0.000 1.007 34 L CA -0.848 54.031 54.840 0.064 0.000 0.818 34 L CB 2.162 44.266 42.059 0.075 0.000 1.284 34 L HN 0.428 nan 8.230 nan 0.000 0.424 35 W N 3.656 124.980 121.300 0.041 0.000 2.844 35 W HA 0.571 5.231 4.660 -0.000 0.000 0.340 35 W C -1.078 175.442 176.519 0.001 0.000 1.093 35 W CA -1.060 56.317 57.345 0.053 0.000 1.212 35 W CB 1.785 31.356 29.460 0.185 0.000 1.422 35 W HN 0.065 nan 8.180 nan 0.000 0.515 36 L N 3.102 124.355 121.223 0.049 0.000 2.381 36 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 36 L C -1.701 175.014 176.870 -0.259 0.000 0.988 36 L CA -0.496 54.328 54.840 -0.027 0.000 0.824 36 L CB 0.820 42.863 42.059 -0.027 0.000 1.263 36 L HN 0.170 nan 8.230 nan 0.000 0.410 37 F N 4.439 124.445 119.950 0.094 0.000 2.325 37 F HA 0.573 5.100 4.527 -0.000 0.000 0.369 37 F C -0.205 175.661 175.800 0.111 0.000 1.095 37 F CA -0.456 57.607 58.000 0.105 0.000 1.082 37 F CB 0.519 39.551 39.000 0.054 0.000 1.289 37 F HN 0.515 nan 8.300 nan 0.000 0.462 38 D N 0.839 121.354 120.400 0.192 0.000 10.694 38 D HA -0.227 4.413 4.640 -0.000 0.000 0.343 38 D C -1.034 175.328 176.300 0.103 0.000 3.140 38 D CA 0.025 54.132 54.000 0.178 0.000 2.670 38 D CB -0.328 40.650 40.800 0.296 0.000 1.232 38 D HN 0.641 nan 8.370 nan 0.000 0.946 39 C N 2.596 121.944 119.300 0.080 0.000 3.482 39 C HA 0.571 5.031 4.460 -0.000 0.000 0.208 39 C C 0.865 175.887 174.990 0.054 0.000 1.306 39 C CA 0.418 59.474 59.018 0.063 0.000 1.254 39 C CB -0.657 27.124 27.740 0.068 0.000 1.832 39 C HN 0.647 nan 8.230 nan 0.000 0.554 40 G N 1.162 109.968 108.800 0.010 0.000 2.636 40 G HA2 0.297 4.257 3.960 -0.000 0.000 0.246 40 G HA3 0.297 4.257 3.960 -0.000 0.000 0.246 40 G C -0.126 174.813 174.900 0.066 0.000 1.216 40 G CA -0.047 45.041 45.100 -0.020 0.000 0.854 40 G HN 0.802 nan 8.290 nan 0.000 0.572 41 E N -0.497 119.766 120.200 0.105 0.000 2.502 41 E HA 0.274 4.624 4.350 -0.000 0.000 0.261 41 E C 1.424 178.095 176.600 0.119 0.000 0.974 41 E CA 1.121 57.613 56.400 0.154 0.000 0.936 41 E CB 0.047 29.851 29.700 0.174 0.000 0.926 41 E HN 1.012 nan 8.360 nan 0.000 0.459 42 G N 2.996 111.908 108.800 0.187 0.000 2.199 42 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 42 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 42 G C 1.048 176.111 174.900 0.272 0.000 0.982 42 G CA 0.556 45.797 45.100 0.234 0.000 0.632 42 G HN 0.626 nan 8.290 nan 0.000 0.529 43 T N 1.280 115.939 114.554 0.176 0.000 2.665 43 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 43 T C 2.427 177.208 174.700 0.135 0.000 1.035 43 T CA 2.443 64.616 62.100 0.122 0.000 1.151 43 T CB -0.326 68.591 68.868 0.082 0.000 0.862 43 T HN 0.923 nan 8.240 nan 0.000 0.438 44 Q N 0.342 120.212 119.800 0.116 0.000 2.170 44 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 44 Q C 1.849 177.861 176.000 0.020 0.000 0.976 44 Q CA 1.892 57.712 55.803 0.029 0.000 0.858 44 Q CB -0.571 28.133 28.738 -0.057 0.000 0.907 44 Q HN 0.619 nan 8.270 nan 0.000 0.433 45 H N 0.165 119.304 119.070 0.116 0.000 2.326 45 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 45 H C 2.022 177.525 175.328 0.292 0.000 1.081 45 H CA 1.595 57.745 56.048 0.169 0.000 1.334 45 H CB -0.053 29.819 29.762 0.183 0.000 1.385 45 H HN 0.235 nan 8.280 nan 0.000 0.504 46 Q N 0.337 120.382 119.800 0.408 0.000 2.096 46 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 46 Q C 2.223 178.500 176.000 0.463 0.000 0.982 46 Q CA 1.102 57.164 55.803 0.432 0.000 0.850 46 Q CB -0.445 28.383 28.738 0.150 0.000 0.901 46 Q HN 0.381 nan 8.270 nan 0.000 0.422 47 L N -0.451 120.934 121.223 0.270 0.000 1.988 47 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 47 L C 2.024 179.033 176.870 0.232 0.000 1.071 47 L CA 1.626 56.605 54.840 0.232 0.000 0.744 47 L CB -1.021 41.112 42.059 0.123 0.000 0.893 47 L HN 0.411 nan 8.230 nan 0.000 0.433 48 L N -0.579 120.717 121.223 0.122 0.000 2.211 48 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 48 L C 1.887 178.717 176.870 -0.066 0.000 1.092 48 L CA 1.974 56.810 54.840 -0.008 0.000 0.767 48 L CB -0.792 41.200 42.059 -0.112 0.000 0.894 48 L HN 0.502 nan 8.230 nan 0.000 0.437 49 H N -1.702 117.464 119.070 0.160 0.000 2.539 49 H HA 0.177 4.733 4.556 -0.000 0.000 0.269 49 H C 0.614 175.974 175.328 0.054 0.000 0.980 49 H CA 0.519 56.616 56.048 0.081 0.000 1.152 49 H CB -0.091 29.696 29.762 0.042 0.000 1.407 49 H HN 0.498 nan 8.280 nan 0.000 0.564 50 T N -3.287 111.421 114.554 0.256 0.000 2.949 50 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 50 T C 1.065 175.854 174.700 0.147 0.000 1.034 50 T CA -0.581 61.680 62.100 0.268 0.000 1.018 50 T CB 1.945 71.167 68.868 0.589 0.000 1.135 50 T HN 0.069 nan 8.240 nan 0.000 0.532 51 A N 0.387 123.206 122.820 -0.001 0.000 2.370 51 A HA 0.456 4.776 4.320 -0.000 0.000 0.238 51 A C 0.039 177.507 177.584 -0.194 0.000 1.289 51 A CA -0.664 51.305 52.037 -0.114 0.000 0.885 51 A CB -1.011 17.882 19.000 -0.179 0.000 0.961 51 A HN 0.676 nan 8.150 nan 0.000 0.499 52 F N 0.638 120.618 119.950 0.051 0.000 2.418 52 F HA 0.196 4.723 4.527 -0.000 0.000 0.341 52 F C 0.923 176.739 175.800 0.027 0.000 1.120 52 F CA -0.450 57.576 58.000 0.043 0.000 1.232 52 F CB 0.518 39.555 39.000 0.061 0.000 1.175 52 F HN 0.171 nan 8.300 nan 0.000 0.569 53 N N 5.258 124.059 118.700 0.168 0.000 2.401 53 N HA 0.100 4.840 4.740 -0.000 0.000 0.255 53 N C -1.577 173.992 175.510 0.100 0.000 1.110 53 N CA -2.059 51.047 53.050 0.093 0.000 0.949 53 N CB 0.838 39.360 38.487 0.057 0.000 1.110 53 N HN 0.232 nan 8.380 nan 0.000 0.490 54 P HA -0.062 nan 4.420 nan 0.000 0.223 54 P C 1.057 178.357 177.300 -0.001 0.000 1.144 54 P CA 0.721 63.843 63.100 0.038 0.000 0.783 54 P CB 0.142 31.852 31.700 0.015 0.000 0.771 55 G N 0.680 109.482 108.800 0.002 0.000 2.421 55 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 55 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 55 G C 1.669 176.565 174.900 -0.006 0.000 1.143 55 G CA 0.254 45.342 45.100 -0.019 0.000 0.784 55 G HN 0.157 nan 8.290 nan 0.000 0.541 56 K N -0.156 120.259 120.400 0.026 0.000 2.147 56 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 56 K C 1.125 177.753 176.600 0.046 0.000 1.049 56 K CA -0.165 56.145 56.287 0.039 0.000 0.936 56 K CB -0.651 31.887 32.500 0.063 0.000 0.722 56 K HN 0.375 nan 8.250 nan 0.000 0.446 57 L N 3.368 124.617 121.223 0.043 0.000 2.615 57 L HA -0.075 4.265 4.340 -0.000 0.000 0.271 57 L C 0.708 177.599 176.870 0.034 0.000 1.183 57 L CA 0.564 55.440 54.840 0.059 0.000 0.933 57 L CB 0.381 42.453 42.059 0.022 0.000 1.199 57 L HN 0.185 nan 8.230 nan 0.000 0.487 58 D N 2.791 123.261 120.400 0.117 0.000 2.473 58 D HA 0.079 4.719 4.640 -0.000 0.000 0.242 58 D C -0.194 176.116 176.300 0.016 0.000 1.106 58 D CA 0.163 54.206 54.000 0.072 0.000 0.854 58 D CB 0.339 41.219 40.800 0.133 0.000 1.192 58 D HN 0.451 nan 8.370 nan 0.000 0.503 59 K N 0.458 120.872 120.400 0.023 0.000 2.371 59 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 59 K C -0.859 175.489 176.600 -0.420 0.000 0.934 59 K CA -0.656 55.448 56.287 -0.305 0.000 0.798 59 K CB 3.066 35.211 32.500 -0.591 0.000 1.204 59 K HN -0.073 nan 8.250 nan 0.000 0.427 60 I N 2.863 123.096 120.570 -0.562 0.000 2.447 60 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 60 I C -1.180 174.562 176.117 -0.625 0.000 1.023 60 I CA -0.776 60.250 61.300 -0.456 0.000 1.083 60 I CB 1.096 38.955 38.000 -0.236 0.000 1.245 60 I HN 0.411 nan 8.210 nan 0.000 0.434 61 F N 6.782 126.406 119.950 -0.544 0.000 2.375 61 F HA 0.470 4.997 4.527 -0.000 0.000 0.361 61 F C -0.046 175.644 175.800 -0.183 0.000 1.117 61 F CA -0.614 57.078 58.000 -0.512 0.000 1.037 61 F CB 1.091 39.402 39.000 -1.149 0.000 1.192 61 F HN 0.187 nan 8.300 nan 0.000 0.452 62 I N 2.626 123.288 120.570 0.153 0.000 2.315 62 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 62 I C 1.282 177.624 176.117 0.374 0.000 1.006 62 I CA 0.243 61.667 61.300 0.207 0.000 1.265 62 I CB 1.599 39.660 38.000 0.102 0.000 1.387 62 I HN 0.699 nan 8.210 nan 0.000 0.475 63 S N 5.408 121.317 115.700 0.350 0.000 2.357 63 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 63 S C 0.425 175.150 174.600 0.208 0.000 1.031 63 S CA 0.910 59.303 58.200 0.321 0.000 0.982 63 S CB -0.494 62.838 63.200 0.220 0.000 0.853 63 S HN 0.769 nan 8.310 nan 0.000 0.458 64 H N -2.169 116.847 119.070 -0.089 0.000 2.990 64 H HA 0.577 5.133 4.556 -0.000 0.000 0.336 64 H C -0.423 174.849 175.328 -0.093 0.000 1.306 64 H CA -1.188 54.776 56.048 -0.140 0.000 1.118 64 H CB 0.675 30.266 29.762 -0.285 0.000 1.856 64 H HN -0.013 nan 8.280 nan 0.000 0.538 65 L N 0.510 121.700 121.223 -0.055 0.000 2.645 65 L HA 0.187 4.527 4.340 -0.000 0.000 0.234 65 L C 0.260 177.081 176.870 -0.081 0.000 1.165 65 L CA -0.066 54.703 54.840 -0.119 0.000 0.944 65 L CB -1.047 40.966 42.059 -0.077 0.000 1.149 65 L HN 0.550 nan 8.230 nan 0.000 0.446 66 H N -0.024 118.961 119.070 -0.143 0.000 2.815 66 H HA 0.003 4.559 4.556 -0.000 0.000 0.350 66 H C 1.345 176.448 175.328 -0.376 0.000 1.080 66 H CA -0.062 55.933 56.048 -0.089 0.000 1.433 66 H CB 1.688 31.587 29.762 0.228 0.000 1.432 66 H HN 0.232 nan 8.280 nan 0.000 0.592 67 G N 2.392 110.850 108.800 -0.570 0.000 2.547 67 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.221 67 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.221 67 G C 1.223 175.651 174.900 -0.787 0.000 1.140 67 G CA 1.211 45.403 45.100 -1.513 0.000 0.760 67 G HN 0.875 nan 8.290 nan 0.000 0.583 68 D N -0.901 119.307 120.400 -0.321 0.000 2.378 68 D HA -0.062 4.578 4.640 -0.000 0.000 0.227 68 D C 1.026 177.069 176.300 -0.428 0.000 1.012 68 D CA 0.617 54.457 54.000 -0.268 0.000 0.905 68 D CB -0.450 40.237 40.800 -0.187 0.000 0.895 68 D HN 0.519 nan 8.370 nan 0.000 0.532 69 H N -0.776 118.176 119.070 -0.197 0.000 3.535 69 H HA 0.256 4.812 4.556 -0.000 0.000 0.260 69 H C 1.420 176.644 175.328 -0.173 0.000 1.173 69 H CA -0.270 55.675 56.048 -0.171 0.000 1.168 69 H CB 1.515 31.074 29.762 -0.338 0.000 1.568 69 H HN 0.128 nan 8.280 nan 0.000 0.602 70 L N -0.206 120.920 121.223 -0.161 0.000 2.641 70 L HA 0.274 4.614 4.340 -0.000 0.000 0.207 70 L C 0.066 177.005 176.870 0.116 0.000 1.049 70 L CA 0.262 55.028 54.840 -0.123 0.000 0.866 70 L CB 0.443 42.291 42.059 -0.352 0.000 1.264 70 L HN -0.038 nan 8.230 nan 0.000 0.483 71 F N 0.772 120.746 119.950 0.040 0.000 2.578 71 F HA 0.251 4.778 4.527 -0.000 0.000 0.381 71 F C 1.403 177.275 175.800 0.121 0.000 1.069 71 F CA 0.538 58.625 58.000 0.146 0.000 1.231 71 F CB 0.615 39.683 39.000 0.114 0.000 1.086 71 F HN 0.351 nan 8.300 nan 0.000 0.564 72 G N 2.759 111.758 108.800 0.331 0.000 2.545 72 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.195 72 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.195 72 G C 0.674 175.678 174.900 0.174 0.000 1.009 72 G CA -0.026 45.203 45.100 0.216 0.000 0.703 72 G HN 0.604 nan 8.290 nan 0.000 0.479 73 L N 1.548 122.897 121.223 0.209 0.000 2.027 73 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 73 L C 0.202 177.159 176.870 0.144 0.000 1.074 73 L CA 2.261 57.203 54.840 0.170 0.000 0.745 73 L CB -0.714 41.473 42.059 0.212 0.000 0.898 73 L HN 0.200 nan 8.230 nan 0.000 0.433 74 P HA -0.132 nan 4.420 nan 0.000 0.215 74 P C 1.521 178.837 177.300 0.026 0.000 1.153 74 P CA 1.923 65.056 63.100 0.055 0.000 0.853 74 P CB -0.278 31.415 31.700 -0.012 0.000 0.788 75 G N 0.357 109.187 108.800 0.049 0.000 2.402 75 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 75 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 75 G C 1.632 176.538 174.900 0.010 0.000 1.162 75 G CA 0.498 45.611 45.100 0.022 0.000 0.777 75 G HN 0.271 nan 8.290 nan 0.000 0.539 76 L N 0.210 121.454 121.223 0.034 0.000 2.017 76 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 76 L C 2.823 179.712 176.870 0.031 0.000 1.073 76 L CA 1.149 56.001 54.840 0.020 0.000 0.745 76 L CB -0.201 41.878 42.059 0.032 0.000 0.894 76 L HN 0.204 nan 8.230 nan 0.000 0.432 77 L N -1.113 120.147 121.223 0.061 0.000 2.042 77 L HA -0.310 4.030 4.340 -0.000 0.000 0.210 77 L C 2.670 179.602 176.870 0.103 0.000 1.076 77 L CA 1.564 56.481 54.840 0.130 0.000 0.749 77 L CB -1.019 41.103 42.059 0.105 0.000 0.893 77 L HN 0.437 nan 8.230 nan 0.000 0.432 78 C N -0.994 118.303 119.300 -0.004 0.000 2.440 78 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 78 C C 3.157 178.110 174.990 -0.061 0.000 1.295 78 C CA 0.999 59.967 59.018 -0.084 0.000 1.738 78 C CB -0.628 27.031 27.740 -0.134 0.000 1.987 78 C HN 0.490 nan 8.230 nan 0.000 0.492 79 S N 0.120 115.799 115.700 -0.036 0.000 2.383 79 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 79 S C 1.938 176.533 174.600 -0.008 0.000 1.026 79 S CA 1.237 59.413 58.200 -0.040 0.000 0.981 79 S CB -0.310 62.856 63.200 -0.056 0.000 0.818 79 S HN 0.615 nan 8.310 nan 0.000 0.472 80 R N 1.342 121.855 120.500 0.022 0.000 2.080 80 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 80 R C 2.548 178.920 176.300 0.120 0.000 1.137 80 R CA 1.900 58.003 56.100 0.006 0.000 0.943 80 R CB -0.741 29.499 30.300 -0.101 0.000 0.846 80 R HN 0.313 nan 8.270 nan 0.000 0.431 81 S N -0.576 115.300 115.700 0.292 0.000 2.368 81 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 81 S C 1.942 176.596 174.600 0.089 0.000 1.029 81 S CA 1.497 59.856 58.200 0.265 0.000 0.988 81 S CB -0.132 63.123 63.200 0.091 0.000 0.838 81 S HN 0.385 nan 8.310 nan 0.000 0.462 82 M N 1.285 120.880 119.600 -0.008 0.000 2.279 82 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 82 M C 1.052 177.361 176.300 0.016 0.000 1.062 82 M CA 0.523 55.807 55.300 -0.027 0.000 1.099 82 M CB -0.181 32.377 32.600 -0.070 0.000 1.394 82 M HN 0.210 nan 8.290 nan 0.000 0.426 83 S N -0.905 114.809 115.700 0.022 0.000 2.625 83 S HA 0.252 4.722 4.470 -0.000 0.000 0.258 83 S C 1.126 175.756 174.600 0.050 0.000 1.256 83 S CA -0.193 58.020 58.200 0.022 0.000 0.983 83 S CB 0.411 63.615 63.200 0.007 0.000 1.032 83 S HN 0.465 nan 8.310 nan 0.000 0.572 84 G N -0.206 108.621 108.800 0.044 0.000 3.284 84 G HA2 0.263 4.223 3.960 -0.000 0.000 0.236 84 G HA3 0.263 4.223 3.960 -0.000 0.000 0.236 84 G C 0.207 175.149 174.900 0.070 0.000 1.158 84 G CA -0.325 44.813 45.100 0.064 0.000 0.774 84 G HN 0.538 nan 8.290 nan 0.000 0.545 85 I N 1.337 121.937 120.570 0.050 0.000 2.752 85 I HA -0.045 4.125 4.170 -0.000 0.000 0.289 85 I C 1.065 177.237 176.117 0.092 0.000 1.197 85 I CA 0.305 61.614 61.300 0.015 0.000 1.432 85 I CB 0.868 38.815 38.000 -0.089 0.000 1.359 85 I HN 0.135 nan 8.210 nan 0.000 0.571 86 I N 1.984 122.599 120.570 0.075 0.000 4.526 86 I HA 0.135 4.305 4.170 -0.000 0.000 0.330 86 I C 1.121 177.303 176.117 0.108 0.000 1.323 86 I CA 0.025 61.414 61.300 0.148 0.000 1.218 86 I CB -0.939 37.128 38.000 0.112 0.000 1.233 86 I HN 0.602 nan 8.210 nan 0.000 0.430 87 Q N 4.681 124.497 119.800 0.025 0.000 2.283 87 Q HA 0.294 4.634 4.340 -0.000 0.000 0.301 87 Q C -2.370 173.635 176.000 0.009 0.000 1.063 87 Q CA -1.011 54.798 55.803 0.011 0.000 0.952 87 Q CB -1.443 27.285 28.738 -0.018 0.000 1.166 87 Q HN 0.402 nan 8.270 nan 0.000 0.381 88 P HA 0.265 nan 4.420 nan 0.000 0.268 88 P C -0.714 176.603 177.300 0.028 0.000 1.208 88 P CA -0.041 63.111 63.100 0.087 0.000 0.777 88 P CB 0.751 32.489 31.700 0.063 0.000 0.875 89 L N 1.471 122.733 121.223 0.065 0.000 2.436 89 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 89 L C -0.676 176.146 176.870 -0.080 0.000 0.974 89 L CA -0.353 54.473 54.840 -0.025 0.000 0.826 89 L CB 2.351 44.383 42.059 -0.045 0.000 1.291 89 L HN 0.342 nan 8.230 nan 0.000 0.406 90 T N 5.237 119.666 114.554 -0.209 0.000 2.792 90 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 90 T C -0.324 173.996 174.700 -0.633 0.000 0.990 90 T CA -0.244 61.597 62.100 -0.431 0.000 0.960 90 T CB 1.322 69.862 68.868 -0.546 0.000 0.939 90 T HN 0.312 nan 8.240 nan 0.000 0.439 91 I N 3.493 123.702 120.570 -0.601 0.000 2.377 91 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 91 I C -1.063 174.669 176.117 -0.642 0.000 0.987 91 I CA -0.927 60.066 61.300 -0.511 0.000 1.185 91 I CB 1.081 38.940 38.000 -0.234 0.000 1.341 91 I HN 0.593 nan 8.210 nan 0.000 0.455 92 Y N 4.001 124.056 120.300 -0.407 0.000 2.350 92 Y HA 0.792 5.342 4.550 -0.000 0.000 0.338 92 Y C 0.527 176.380 175.900 -0.078 0.000 0.961 92 Y CA -0.762 57.177 58.100 -0.269 0.000 1.100 92 Y CB 2.189 40.417 38.460 -0.387 0.000 1.179 92 Y HN 0.651 nan 8.280 nan 0.000 0.454 93 G N 2.711 111.611 108.800 0.166 0.000 2.523 93 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 93 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 93 G C -3.414 171.610 174.900 0.207 0.000 1.450 93 G CA -1.531 43.698 45.100 0.216 0.000 0.790 93 G HN 0.222 nan 8.290 nan 0.000 0.496 94 P HA 0.086 nan 4.420 nan 0.000 0.271 94 P C -0.250 177.143 177.300 0.155 0.000 1.233 94 P CA 0.021 63.281 63.100 0.266 0.000 0.789 94 P CB 0.661 32.520 31.700 0.265 0.000 0.951 95 Q N -0.084 119.797 119.800 0.134 0.000 2.310 95 Q HA 0.200 4.540 4.340 -0.000 0.000 0.315 95 Q C 1.330 177.384 176.000 0.091 0.000 1.081 95 Q CA 1.597 57.458 55.803 0.096 0.000 0.981 95 Q CB -0.345 28.442 28.738 0.082 0.000 1.184 95 Q HN 0.893 nan 8.270 nan 0.000 0.389 96 G N 1.912 110.767 108.800 0.092 0.000 2.284 96 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 96 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 96 G C 0.568 175.554 174.900 0.143 0.000 1.009 96 G CA 0.189 45.355 45.100 0.110 0.000 0.625 96 G HN 0.619 nan 8.290 nan 0.000 0.501 97 I N 1.752 122.394 120.570 0.120 0.000 2.151 97 I HA -0.035 4.135 4.170 -0.000 0.000 0.243 97 I C 2.545 178.760 176.117 0.163 0.000 1.080 97 I CA 2.884 64.266 61.300 0.137 0.000 1.339 97 I CB -0.336 37.721 38.000 0.095 0.000 1.039 97 I HN 0.433 nan 8.210 nan 0.000 0.409 98 R N 0.282 120.844 120.500 0.105 0.000 2.073 98 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 98 R C 2.407 178.761 176.300 0.089 0.000 1.134 98 R CA 1.856 58.001 56.100 0.076 0.000 0.952 98 R CB -0.563 29.762 30.300 0.041 0.000 0.850 98 R HN 0.543 nan 8.270 nan 0.000 0.433 99 E N -0.413 119.851 120.200 0.107 0.000 2.077 99 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 99 E C 1.692 178.365 176.600 0.123 0.000 0.989 99 E CA 1.300 57.758 56.400 0.098 0.000 0.800 99 E CB -0.177 29.585 29.700 0.104 0.000 0.746 99 E HN 0.348 nan 8.360 nan 0.000 0.452 100 F N 1.036 121.014 119.950 0.046 0.000 2.031 100 F HA -0.237 4.290 4.527 -0.000 0.000 0.295 100 F C 2.220 178.045 175.800 0.042 0.000 1.133 100 F CA 1.540 59.575 58.000 0.058 0.000 1.188 100 F CB -0.707 38.347 39.000 0.089 0.000 0.974 100 F HN -0.169 nan 8.300 nan 0.000 0.473 101 V N 0.456 120.414 119.914 0.073 0.000 2.282 101 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 101 V C 2.374 178.401 176.094 -0.110 0.000 1.057 101 V CA 2.446 64.717 62.300 -0.048 0.000 1.032 101 V CB -0.815 31.048 31.823 0.066 0.000 0.645 101 V HN 0.391 nan 8.190 nan 0.000 0.447 102 E N -0.353 119.815 120.200 -0.053 0.000 2.051 102 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 102 E C 2.327 178.876 176.600 -0.085 0.000 0.991 102 E CA 1.946 58.314 56.400 -0.053 0.000 0.799 102 E CB -0.260 29.428 29.700 -0.020 0.000 0.748 102 E HN 0.628 nan 8.360 nan 0.000 0.449 103 T N 0.568 115.060 114.554 -0.104 0.000 2.684 103 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 103 T C 1.885 176.485 174.700 -0.167 0.000 1.036 103 T CA 1.308 63.340 62.100 -0.114 0.000 1.148 103 T CB -0.379 68.429 68.868 -0.100 0.000 0.863 103 T HN 0.291 nan 8.240 nan 0.000 0.436 104 A N 1.368 124.015 122.820 -0.288 0.000 1.865 104 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 104 A C 2.350 179.823 177.584 -0.184 0.000 1.191 104 A CA 1.398 53.252 52.037 -0.306 0.000 0.623 104 A CB -0.948 17.763 19.000 -0.480 0.000 0.826 104 A HN 0.480 nan 8.150 nan 0.000 0.444 105 L N -1.323 119.808 121.223 -0.153 0.000 2.046 105 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 105 L C 2.794 179.622 176.870 -0.069 0.000 1.077 105 L CA 1.761 56.538 54.840 -0.104 0.000 0.747 105 L CB -0.548 41.463 42.059 -0.080 0.000 0.896 105 L HN 0.500 nan 8.230 nan 0.000 0.432 106 R N 1.055 121.519 120.500 -0.060 0.000 2.096 106 R HA -0.193 4.147 4.340 -0.000 0.000 0.229 106 R C 2.351 178.630 176.300 -0.035 0.000 1.134 106 R CA 1.937 58.018 56.100 -0.033 0.000 0.917 106 R CB -0.383 29.897 30.300 -0.033 0.000 0.832 106 R HN 0.185 nan 8.270 nan 0.000 0.430 107 I N 1.110 121.648 120.570 -0.053 0.000 2.248 107 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 107 I C 2.158 178.246 176.117 -0.048 0.000 1.107 107 I CA 1.794 63.065 61.300 -0.049 0.000 1.373 107 I CB -0.391 37.572 38.000 -0.062 0.000 1.055 107 I HN 0.390 nan 8.210 nan 0.000 0.418 108 S N 0.533 116.194 115.700 -0.065 0.000 2.603 108 S HA 0.167 4.637 4.470 -0.000 0.000 0.220 108 S C 1.569 176.138 174.600 -0.053 0.000 0.967 108 S CA 0.268 58.428 58.200 -0.066 0.000 0.920 108 S CB -0.088 63.057 63.200 -0.092 0.000 0.773 108 S HN 0.634 nan 8.310 nan 0.000 0.529 109 G N 0.894 109.679 108.800 -0.024 0.000 2.273 109 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 109 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 109 G C 0.023 174.929 174.900 0.009 0.000 1.047 109 G CA 0.330 45.444 45.100 0.022 0.000 0.869 109 G HN 0.706 nan 8.290 nan 0.000 0.502 110 S N -0.487 115.175 115.700 -0.064 0.000 2.747 110 S HA 0.935 5.405 4.470 -0.000 0.000 0.300 110 S C 0.161 174.703 174.600 -0.096 0.000 1.121 110 S CA -0.206 57.828 58.200 -0.277 0.000 0.995 110 S CB 1.902 64.937 63.200 -0.274 0.000 1.113 110 S HN 0.936 nan 8.310 nan 0.000 0.547 111 W N -0.770 120.483 121.300 -0.080 0.000 2.894 111 W HA 0.593 5.253 4.660 -0.000 0.000 0.424 111 W C -1.424 174.994 176.519 -0.169 0.000 1.072 111 W CA -0.867 56.410 57.345 -0.114 0.000 1.194 111 W CB 0.263 29.663 29.460 -0.100 0.000 1.471 111 W HN 0.730 nan 8.180 nan 0.000 0.608 112 T N -1.331 113.306 114.554 0.138 0.000 2.916 112 T HA 0.309 4.659 4.350 -0.000 0.000 0.305 112 T C -0.924 173.761 174.700 -0.024 0.000 1.119 112 T CA -0.508 61.452 62.100 -0.232 0.000 1.008 112 T CB 2.715 71.084 68.868 -0.832 0.000 1.129 112 T HN 0.246 nan 8.240 nan 0.000 0.480 113 D N 1.061 121.460 120.400 -0.002 0.000 2.559 113 D HA 0.236 4.876 4.640 -0.000 0.000 0.234 113 D C -0.681 175.679 176.300 0.099 0.000 1.226 113 D CA 0.097 54.164 54.000 0.112 0.000 0.830 113 D CB 0.133 41.080 40.800 0.245 0.000 1.028 113 D HN 0.674 nan 8.370 nan 0.000 0.492 114 Y N -1.409 118.937 120.300 0.076 0.000 2.504 114 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 114 Y C -2.911 173.004 175.900 0.025 0.000 1.023 114 Y CA -3.099 55.025 58.100 0.039 0.000 1.020 114 Y CB 0.505 38.982 38.460 0.028 0.000 1.282 114 Y HN -0.273 nan 8.280 nan 0.000 0.454 115 P HA 0.144 nan 4.420 nan 0.000 0.267 115 P C -1.138 176.241 177.300 0.131 0.000 1.209 115 P CA 0.125 63.266 63.100 0.069 0.000 0.763 115 P CB 1.847 33.582 31.700 0.059 0.000 0.816 116 L N 2.744 123.981 121.223 0.023 0.000 2.333 116 L HA 0.472 4.812 4.340 -0.000 0.000 0.280 116 L C -0.347 176.504 176.870 -0.032 0.000 1.004 116 L CA -0.375 54.486 54.840 0.035 0.000 0.820 116 L CB 1.574 43.623 42.059 -0.017 0.000 1.247 116 L HN 0.350 nan 8.230 nan 0.000 0.416 117 E N 5.504 125.660 120.200 -0.073 0.000 2.165 117 E HA 0.436 4.786 4.350 -0.000 0.000 0.266 117 E C -1.285 175.198 176.600 -0.194 0.000 0.889 117 E CA -0.544 55.782 56.400 -0.124 0.000 0.756 117 E CB 1.262 30.874 29.700 -0.147 0.000 1.131 117 E HN 0.644 nan 8.360 nan 0.000 0.411 118 I N 3.911 124.393 120.570 -0.147 0.000 2.359 118 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 118 I C -0.525 175.500 176.117 -0.153 0.000 0.987 118 I CA -0.964 60.243 61.300 -0.156 0.000 1.225 118 I CB 1.788 39.745 38.000 -0.071 0.000 1.366 118 I HN 0.230 nan 8.210 nan 0.000 0.466 119 V N 5.433 125.232 119.914 -0.192 0.000 2.380 119 V HA 0.194 4.313 4.120 -0.000 0.000 0.286 119 V C -0.185 175.906 176.094 -0.005 0.000 1.015 119 V CA -0.672 61.565 62.300 -0.105 0.000 0.834 119 V CB 1.454 33.190 31.823 -0.146 0.000 1.009 119 V HN 0.658 nan 8.190 nan 0.000 0.428 120 E N 4.569 124.780 120.200 0.019 0.000 2.220 120 E HA 0.322 4.672 4.350 -0.000 0.000 0.272 120 E C 0.045 176.678 176.600 0.056 0.000 1.099 120 E CA 0.091 56.522 56.400 0.052 0.000 0.907 120 E CB 0.482 30.211 29.700 0.047 0.000 1.022 120 E HN 0.716 nan 8.360 nan 0.000 0.428 121 I N 0.217 120.828 120.570 0.067 0.000 3.204 121 I HA 0.909 5.079 4.170 -0.000 0.000 0.313 121 I C 0.490 176.547 176.117 -0.100 0.000 1.082 121 I CA -0.838 60.456 61.300 -0.009 0.000 1.033 121 I CB 1.897 39.885 38.000 -0.021 0.000 1.304 121 I HN 0.411 nan 8.210 nan 0.000 0.536 122 G N 0.328 108.977 108.800 -0.250 0.000 2.687 122 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 122 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 122 G C -1.075 173.552 174.900 -0.455 0.000 1.420 122 G CA -0.562 44.361 45.100 -0.296 0.000 0.796 122 G HN 1.022 nan 8.290 nan 0.000 0.485 123 A N -1.273 121.389 122.820 -0.263 0.000 2.583 123 A HA 0.588 4.908 4.320 -0.000 0.000 0.231 123 A C 1.230 178.694 177.584 -0.200 0.000 1.065 123 A CA 1.780 53.696 52.037 -0.201 0.000 0.760 123 A CB -0.421 18.543 19.000 -0.059 0.000 1.001 123 A HN 2.789 nan 8.150 nan 0.000 0.509 124 G N -0.021 108.643 108.800 -0.226 0.000 2.555 124 G HA2 0.191 4.151 3.960 -0.000 0.000 0.686 124 G HA3 0.191 4.151 3.960 -0.000 0.000 0.686 124 G C -0.348 174.485 174.900 -0.111 0.000 1.275 124 G CA -0.072 44.925 45.100 -0.172 0.000 0.871 124 G HN 1.417 nan 8.290 nan 0.000 0.603 125 E N -0.503 119.657 120.200 -0.067 0.000 2.568 125 E HA 0.127 4.477 4.350 -0.000 0.000 0.262 125 E C 1.049 177.637 176.600 -0.020 0.000 0.961 125 E CA 0.043 56.432 56.400 -0.018 0.000 0.945 125 E CB 0.146 29.849 29.700 0.004 0.000 0.924 125 E HN 0.372 nan 8.360 nan 0.000 0.467 126 I N 3.972 124.532 120.570 -0.017 0.000 3.445 126 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 126 I C 0.231 176.313 176.117 -0.057 0.000 1.198 126 I CA 0.453 61.722 61.300 -0.051 0.000 1.417 126 I CB -0.740 37.199 38.000 -0.102 0.000 1.205 126 I HN 0.537 nan 8.210 nan 0.000 0.448 127 L N -2.502 118.700 121.223 -0.035 0.000 2.794 127 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 127 L C -1.294 175.620 176.870 0.073 0.000 0.989 127 L CA -0.687 54.164 54.840 0.018 0.000 0.900 127 L CB 1.790 43.841 42.059 -0.013 0.000 1.473 127 L HN -0.243 nan 8.230 nan 0.000 0.414 128 D N 0.759 121.225 120.400 0.110 0.000 2.462 128 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 128 D C -0.212 176.187 176.300 0.164 0.000 1.122 128 D CA -0.070 54.020 54.000 0.150 0.000 0.864 128 D CB 1.969 42.873 40.800 0.174 0.000 1.098 128 D HN 0.835 nan 8.370 nan 0.000 0.541 129 D N 2.348 122.847 120.400 0.165 0.000 2.182 129 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 129 D C 1.615 177.998 176.300 0.139 0.000 0.986 129 D CA 1.864 55.962 54.000 0.163 0.000 0.847 129 D CB 0.266 41.145 40.800 0.132 0.000 0.942 129 D HN 0.798 nan 8.370 nan 0.000 0.467 130 G N -1.272 107.641 108.800 0.188 0.000 2.308 130 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 130 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 130 G C 0.938 175.998 174.900 0.266 0.000 1.032 130 G CA 0.438 45.667 45.100 0.215 0.000 0.623 130 G HN 0.294 nan 8.290 nan 0.000 0.506 131 L N 1.421 122.709 121.223 0.108 0.000 2.537 131 L HA 0.512 4.852 4.340 -0.000 0.000 0.224 131 L C 1.383 178.117 176.870 -0.226 0.000 1.065 131 L CA 1.228 56.084 54.840 0.026 0.000 0.860 131 L CB 0.049 42.103 42.059 -0.007 0.000 1.086 131 L HN 0.640 nan 8.230 nan 0.000 0.482 132 R N 0.578 120.890 120.500 -0.314 0.000 2.692 132 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 132 R C -1.423 174.735 176.300 -0.236 0.000 1.030 132 R CA -0.809 55.051 56.100 -0.401 0.000 0.882 132 R CB 1.768 31.978 30.300 -0.149 0.000 1.250 132 R HN -0.019 nan 8.270 nan 0.000 0.465 133 K N 0.505 120.802 120.400 -0.170 0.000 2.371 133 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 133 K C -1.095 175.524 176.600 0.031 0.000 0.934 133 K CA -0.994 55.294 56.287 0.002 0.000 0.798 133 K CB 2.550 35.096 32.500 0.077 0.000 1.204 133 K HN 0.274 nan 8.250 nan 0.000 0.427 134 V N 2.005 121.936 119.914 0.028 0.000 2.459 134 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 134 V C -0.663 175.452 176.094 0.035 0.000 1.029 134 V CA -0.517 61.774 62.300 -0.015 0.000 0.874 134 V CB 1.711 33.420 31.823 -0.190 0.000 0.985 134 V HN 0.979 nan 8.190 nan 0.000 0.438 135 T N 2.921 117.540 114.554 0.110 0.000 2.848 135 T HA 0.738 5.088 4.350 -0.000 0.000 0.285 135 T C -0.122 174.730 174.700 0.254 0.000 0.995 135 T CA -0.445 61.750 62.100 0.159 0.000 0.970 135 T CB 1.786 70.796 68.868 0.237 0.000 0.976 135 T HN 0.904 nan 8.240 nan 0.000 0.441 136 A N 2.624 125.503 122.820 0.099 0.000 2.327 136 A HA 0.720 5.040 4.320 -0.000 0.000 0.283 136 A C -1.309 176.306 177.584 0.052 0.000 1.127 136 A CA -0.477 51.539 52.037 -0.034 0.000 0.810 136 A CB 0.130 18.936 19.000 -0.322 0.000 1.066 136 A HN 0.765 nan 8.150 nan 0.000 0.492 137 Y N 2.286 122.487 120.300 -0.165 0.000 2.373 137 Y HA 0.435 4.985 4.550 0.000 0.000 0.336 137 Y C -2.269 173.643 175.900 0.021 0.000 0.979 137 Y CA -2.790 55.257 58.100 -0.088 0.000 1.080 137 Y CB 2.065 40.400 38.460 -0.209 0.000 1.190 137 Y HN 0.504 nan 8.280 nan 0.000 0.446 138 P HA 0.256 nan 4.420 nan 0.000 0.276 138 P C -0.773 176.478 177.300 -0.081 0.000 1.230 138 P CA 0.188 63.286 63.100 -0.003 0.000 0.776 138 P CB 1.485 33.204 31.700 0.031 0.000 0.888 139 L N 1.552 122.661 121.223 -0.190 0.000 2.260 139 L HA 0.498 4.838 4.340 -0.000 0.000 0.265 139 L C 0.711 177.500 176.870 -0.135 0.000 1.015 139 L CA -1.099 53.662 54.840 -0.132 0.000 0.826 139 L CB 1.050 43.016 42.059 -0.157 0.000 1.373 139 L HN 0.194 nan 8.230 nan 0.000 0.450 140 E N 0.971 121.118 120.200 -0.088 0.000 2.046 140 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 140 E C -1.543 175.015 176.600 -0.070 0.000 0.989 140 E CA -0.001 56.352 56.400 -0.078 0.000 0.798 140 E CB 0.537 30.209 29.700 -0.046 0.000 1.086 140 E HN 0.416 nan 8.360 nan 0.000 0.399 141 H N 1.826 120.737 119.070 -0.266 0.000 3.068 141 H HA 0.254 4.810 4.556 -0.000 0.000 0.342 141 H C -2.163 172.999 175.328 -0.277 0.000 1.284 141 H CA -1.171 54.670 56.048 -0.344 0.000 1.181 141 H CB 1.692 31.136 29.762 -0.530 0.000 1.898 141 H HN 0.152 nan 8.280 nan 0.000 0.540 142 P HA -0.111 nan 4.420 nan 0.000 0.221 142 P C -0.623 176.551 177.300 -0.210 0.000 1.141 142 P CA 1.126 64.031 63.100 -0.324 0.000 0.794 142 P CB 0.250 31.779 31.700 -0.285 0.000 0.764 143 L N -1.551 119.504 121.223 -0.280 0.000 2.354 143 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 143 L C 0.157 176.910 176.870 -0.194 0.000 1.008 143 L CA -1.325 53.412 54.840 -0.171 0.000 0.819 143 L CB 1.592 43.550 42.059 -0.169 0.000 1.339 143 L HN -0.259 nan 8.230 nan 0.000 0.420 144 E N 1.382 121.487 120.200 -0.158 0.000 2.585 144 E HA 0.081 4.431 4.350 -0.000 0.000 0.252 144 E C -1.174 175.215 176.600 -0.350 0.000 0.981 144 E CA 0.226 56.475 56.400 -0.252 0.000 0.943 144 E CB 0.391 29.999 29.700 -0.153 0.000 0.923 144 E HN 0.598 nan 8.360 nan 0.000 0.486 145 C N 6.366 125.336 119.300 -0.549 0.000 2.551 145 C HA 0.515 4.975 4.460 -0.000 0.000 0.332 145 C C -1.571 172.997 174.990 -0.704 0.000 1.139 145 C CA -0.618 58.084 59.018 -0.528 0.000 1.328 145 C CB -0.044 27.362 27.740 -0.557 0.000 1.903 145 C HN 0.793 nan 8.230 nan 0.000 0.459 146 Y N 3.418 123.599 120.300 -0.199 0.000 2.446 146 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 146 Y C 0.998 176.564 175.900 -0.557 0.000 1.055 146 Y CA 0.027 57.912 58.100 -0.359 0.000 1.101 146 Y CB 1.916 40.115 38.460 -0.435 0.000 1.221 146 Y HN 0.919 nan 8.280 nan 0.000 0.460 147 G N 0.970 109.529 108.800 -0.402 0.000 2.437 147 G HA2 0.501 4.461 3.960 -0.000 0.000 0.319 147 G HA3 0.501 4.461 3.960 -0.000 0.000 0.319 147 G C -1.965 172.521 174.900 -0.689 0.000 1.158 147 G CA -0.483 44.279 45.100 -0.564 0.000 0.899 147 G HN 0.558 nan 8.290 nan 0.000 0.502 148 Y N -0.212 119.936 120.300 -0.253 0.000 2.338 148 Y HA 0.460 5.010 4.550 -0.000 0.000 0.333 148 Y C 0.497 176.191 175.900 -0.343 0.000 0.968 148 Y CA -0.895 57.069 58.100 -0.226 0.000 1.123 148 Y CB 2.245 40.595 38.460 -0.183 0.000 1.165 148 Y HN 0.551 nan 8.280 nan 0.000 0.452 149 R N 3.609 124.030 120.500 -0.131 0.000 2.255 149 R HA 0.670 5.010 4.340 -0.000 0.000 0.326 149 R C -1.824 174.435 176.300 -0.068 0.000 0.986 149 R CA -0.397 55.595 56.100 -0.179 0.000 0.847 149 R CB 0.388 30.554 30.300 -0.223 0.000 1.111 149 R HN 0.677 nan 8.270 nan 0.000 0.452 150 I N 3.363 123.878 120.570 -0.092 0.000 2.382 150 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 150 I C -0.435 175.661 176.117 -0.036 0.000 1.002 150 I CA -0.136 61.142 61.300 -0.037 0.000 1.135 150 I CB 1.907 39.898 38.000 -0.014 0.000 1.288 150 I HN 0.582 nan 8.210 nan 0.000 0.448 151 E N 5.655 125.839 120.200 -0.026 0.000 2.224 151 E HA 0.344 4.694 4.350 -0.000 0.000 0.265 151 E C -1.033 175.509 176.600 -0.096 0.000 0.878 151 E CA -0.788 55.590 56.400 -0.037 0.000 0.759 151 E CB 1.820 31.518 29.700 -0.002 0.000 1.164 151 E HN 0.611 nan 8.360 nan 0.000 0.414 152 E N 3.655 123.801 120.200 -0.090 0.000 2.227 152 E HA 0.235 4.585 4.350 -0.000 0.000 0.282 152 E C -0.367 176.187 176.600 -0.078 0.000 1.015 152 E CA -0.802 55.512 56.400 -0.144 0.000 0.823 152 E CB 0.856 30.507 29.700 -0.082 0.000 1.081 152 E HN 0.441 nan 8.360 nan 0.000 0.396 153 H N 2.259 121.342 119.070 0.022 0.000 2.998 153 H HA -0.028 4.528 4.556 -0.000 0.000 0.353 153 H C -0.019 175.318 175.328 0.014 0.000 1.099 153 H CA 0.255 56.315 56.048 0.020 0.000 1.393 153 H CB 0.299 30.074 29.762 0.021 0.000 1.343 153 H HN 0.603 nan 8.280 nan 0.000 0.609 154 D N 0.422 120.911 120.400 0.148 0.000 2.414 154 D HA 0.235 4.875 4.640 -0.000 0.000 0.242 154 D C 0.246 176.588 176.300 0.069 0.000 1.129 154 D CA -0.128 53.919 54.000 0.079 0.000 0.885 154 D CB 1.044 41.878 40.800 0.056 0.000 1.198 154 D HN 0.518 nan 8.370 nan 0.000 0.437 155 A N 3.819 126.668 122.820 0.048 0.000 2.362 155 A HA 0.353 4.673 4.320 -0.000 0.000 0.276 155 A C -2.000 175.601 177.584 0.028 0.000 1.153 155 A CA -1.197 50.862 52.037 0.037 0.000 0.813 155 A CB 0.179 19.195 19.000 0.028 0.000 1.081 155 A HN 0.336 nan 8.150 nan 0.000 0.507 156 P HA 0.065 nan 4.420 nan 0.000 0.267 156 P C 0.498 177.808 177.300 0.017 0.000 1.200 156 P CA 0.328 63.438 63.100 0.017 0.000 0.772 156 P CB 0.534 32.241 31.700 0.012 0.000 0.855 157 G N 1.850 110.661 108.800 0.019 0.000 2.340 157 G HA2 0.379 4.339 3.960 -0.000 0.000 0.245 157 G HA3 0.379 4.339 3.960 -0.000 0.000 0.245 157 G C 0.177 175.091 174.900 0.024 0.000 1.294 157 G CA -0.101 45.012 45.100 0.022 0.000 0.896 157 G HN 0.722 nan 8.290 nan 0.000 0.522 158 A N 2.520 125.355 122.820 0.025 0.000 2.271 158 A HA 0.635 4.955 4.320 -0.000 0.000 0.288 158 A C 0.550 178.162 177.584 0.048 0.000 1.094 158 A CA -0.686 51.364 52.037 0.023 0.000 0.828 158 A CB 0.574 19.581 19.000 0.012 0.000 1.091 158 A HN 0.718 nan 8.150 nan 0.000 0.493 159 L N 1.467 122.719 121.223 0.049 0.000 2.485 159 L HA 0.014 4.354 4.340 -0.000 0.000 0.275 159 L C 0.642 177.597 176.870 0.142 0.000 1.207 159 L CA -0.245 54.661 54.840 0.110 0.000 0.855 159 L CB 0.244 42.360 42.059 0.096 0.000 1.114 159 L HN 0.726 nan 8.230 nan 0.000 0.485 160 N N 2.352 121.174 118.700 0.202 0.000 2.605 160 N HA 0.120 4.860 4.740 -0.000 0.000 0.258 160 N C 0.684 176.330 175.510 0.227 0.000 1.156 160 N CA 0.249 53.414 53.050 0.192 0.000 1.008 160 N CB 1.235 39.840 38.487 0.197 0.000 1.354 160 N HN 0.722 nan 8.380 nan 0.000 0.509 161 A N 3.608 126.565 122.820 0.228 0.000 1.873 161 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 161 A C 1.999 179.656 177.584 0.123 0.000 1.193 161 A CA 1.312 53.517 52.037 0.280 0.000 0.629 161 A CB -0.315 18.880 19.000 0.325 0.000 0.826 161 A HN 0.665 nan 8.150 nan 0.000 0.447 162 Q N -0.682 119.181 119.800 0.105 0.000 2.002 162 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 162 Q C 2.522 178.568 176.000 0.076 0.000 0.988 162 Q CA 1.843 57.685 55.803 0.066 0.000 0.843 162 Q CB -0.954 27.821 28.738 0.062 0.000 0.908 162 Q HN 0.671 nan 8.270 nan 0.000 0.420 163 A N 0.985 123.884 122.820 0.132 0.000 1.917 163 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 163 A C 2.313 180.034 177.584 0.228 0.000 1.182 163 A CA 1.409 53.564 52.037 0.196 0.000 0.633 163 A CB -0.810 18.343 19.000 0.255 0.000 0.819 163 A HN 0.309 nan 8.150 nan 0.000 0.448 164 L N -0.966 120.332 121.223 0.125 0.000 2.005 164 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 164 L C 2.661 179.440 176.870 -0.152 0.000 1.072 164 L CA 1.757 56.498 54.840 -0.165 0.000 0.744 164 L CB -0.478 41.428 42.059 -0.255 0.000 0.895 164 L HN 0.345 nan 8.230 nan 0.000 0.433 165 K N 0.003 120.323 120.400 -0.133 0.000 2.044 165 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 165 K C 2.185 178.745 176.600 -0.067 0.000 1.049 165 K CA 1.579 57.787 56.287 -0.131 0.000 0.927 165 K CB -0.305 32.138 32.500 -0.095 0.000 0.713 165 K HN 0.317 nan 8.250 nan 0.000 0.443 166 A N 1.312 124.123 122.820 -0.015 0.000 1.908 166 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 166 A C 2.232 179.822 177.584 0.010 0.000 1.181 166 A CA 2.044 54.087 52.037 0.010 0.000 0.627 166 A CB -0.601 18.424 19.000 0.042 0.000 0.818 166 A HN 0.384 nan 8.150 nan 0.000 0.445 167 A N -2.379 120.453 122.820 0.020 0.000 2.235 167 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 167 A C 1.866 179.427 177.584 -0.037 0.000 1.172 167 A CA 1.351 53.399 52.037 0.019 0.000 0.786 167 A CB -0.797 18.247 19.000 0.073 0.000 0.804 167 A HN 1.886 nan 8.150 nan 0.000 0.479 168 G N -1.954 106.806 108.800 -0.067 0.000 2.307 168 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.210 168 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.210 168 G C 0.253 175.079 174.900 -0.122 0.000 1.005 168 G CA -0.146 44.907 45.100 -0.078 0.000 0.634 168 G HN 0.799 nan 8.290 nan 0.000 0.496 169 V N 4.569 124.378 119.914 -0.176 0.000 2.475 169 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 169 V C -0.844 175.070 176.094 -0.300 0.000 1.003 169 V CA -0.141 62.017 62.300 -0.237 0.000 1.120 169 V CB 0.489 32.124 31.823 -0.314 0.000 0.937 169 V HN 0.430 nan 8.190 nan 0.000 0.476 170 P HA 0.356 nan 4.420 nan 0.000 0.279 170 P C -2.628 174.461 177.300 -0.353 0.000 1.252 170 P CA -1.966 60.992 63.100 -0.237 0.000 0.811 170 P CB 0.717 32.340 31.700 -0.130 0.000 1.035 171 P HA 0.184 nan 4.420 nan 0.000 0.271 171 P C 0.641 177.960 177.300 0.032 0.000 1.218 171 P CA 0.756 63.715 63.100 -0.234 0.000 0.780 171 P CB 0.509 32.180 31.700 -0.050 0.000 0.901 172 G N 3.355 112.322 108.800 0.278 0.000 2.955 172 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.230 172 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.230 172 G C -1.843 173.153 174.900 0.160 0.000 1.587 172 G CA 0.122 45.333 45.100 0.185 0.000 1.216 172 G HN 0.423 nan 8.290 nan 0.000 0.527 173 P HA -0.105 nan 4.420 nan 0.000 0.203 173 P C 2.091 179.435 177.300 0.074 0.000 1.087 173 P CA 2.080 65.215 63.100 0.059 0.000 0.952 173 P CB -0.217 31.499 31.700 0.027 0.000 0.758 174 L N -2.078 119.178 121.223 0.056 0.000 2.551 174 L HA 0.013 4.353 4.340 -0.000 0.000 0.228 174 L C 2.610 179.560 176.870 0.133 0.000 1.153 174 L CA 0.561 55.434 54.840 0.056 0.000 0.851 174 L CB -0.617 41.448 42.059 0.009 0.000 0.959 174 L HN -0.099 nan 8.230 nan 0.000 0.451 175 F N -0.185 119.744 119.950 -0.036 0.000 2.146 175 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 175 F C 2.728 178.512 175.800 -0.027 0.000 1.096 175 F CA 1.143 59.120 58.000 -0.038 0.000 1.275 175 F CB -0.098 38.884 39.000 -0.031 0.000 1.008 175 F HN 0.303 nan 8.300 nan 0.000 0.480 176 Q N 0.781 120.657 119.800 0.128 0.000 2.045 176 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 176 Q C 1.753 177.761 176.000 0.014 0.000 0.991 176 Q CA 2.106 57.916 55.803 0.011 0.000 0.851 176 Q CB -1.250 27.499 28.738 0.019 0.000 0.911 176 Q HN 0.629 nan 8.270 nan 0.000 0.418 177 E N 0.031 120.255 120.200 0.040 0.000 2.058 177 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 177 E C 2.468 179.088 176.600 0.034 0.000 0.997 177 E CA 1.591 58.008 56.400 0.030 0.000 0.801 177 E CB -0.571 29.147 29.700 0.029 0.000 0.746 177 E HN 0.642 nan 8.360 nan 0.000 0.450 178 L N 1.460 122.718 121.223 0.059 0.000 2.187 178 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 178 L C 2.635 179.534 176.870 0.048 0.000 1.100 178 L CA 2.822 57.698 54.840 0.061 0.000 0.765 178 L CB -2.367 39.747 42.059 0.091 0.000 0.904 178 L HN 0.299 nan 8.230 nan 0.000 0.437 179 K N -0.411 119.998 120.400 0.014 0.000 2.025 179 K HA 0.194 4.514 4.320 -0.000 0.000 0.207 179 K C 2.612 179.204 176.600 -0.013 0.000 1.049 179 K CA 2.164 58.429 56.287 -0.037 0.000 0.933 179 K CB -1.395 31.037 32.500 -0.113 0.000 0.714 179 K HN 1.186 nan 8.250 nan 0.000 0.438 180 A N -0.882 121.934 122.820 -0.006 0.000 1.933 180 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 180 A C 2.338 179.929 177.584 0.012 0.000 1.175 180 A CA 2.416 54.453 52.037 0.001 0.000 0.628 180 A CB -0.422 18.580 19.000 0.003 0.000 0.814 180 A HN 1.598 nan 8.150 nan 0.000 0.444 181 G N -3.520 105.293 108.800 0.022 0.000 2.551 181 G HA2 0.321 4.281 3.960 -0.000 0.000 0.186 181 G HA3 0.321 4.281 3.960 -0.000 0.000 0.186 181 G C 0.526 175.446 174.900 0.033 0.000 1.002 181 G CA 0.608 45.726 45.100 0.031 0.000 0.723 181 G HN 1.245 nan 8.290 nan 0.000 0.481 182 K N 0.914 121.329 120.400 0.026 0.000 2.586 182 K HA 0.427 4.747 4.320 -0.000 0.000 0.280 182 K C 1.005 177.622 176.600 0.029 0.000 0.972 182 K CA 1.287 57.588 56.287 0.024 0.000 1.040 182 K CB -0.437 32.075 32.500 0.020 0.000 0.870 182 K HN 0.574 nan 8.250 nan 0.000 0.497 183 T N 1.360 115.931 114.554 0.027 0.000 3.366 183 T HA 0.309 4.659 4.350 -0.000 0.000 0.249 183 T C 1.208 175.921 174.700 0.020 0.000 1.028 183 T CA 0.463 62.581 62.100 0.030 0.000 0.938 183 T CB -1.881 67.005 68.868 0.031 0.000 1.046 183 T HN 0.967 nan 8.240 nan 0.000 0.587 184 I N 1.537 122.116 120.570 0.015 0.000 3.184 184 I HA 0.061 4.231 4.170 -0.000 0.000 0.333 184 I C 0.961 177.078 176.117 -0.000 0.000 1.214 184 I CA 0.305 61.609 61.300 0.007 0.000 1.465 184 I CB -0.976 37.028 38.000 0.006 0.000 1.308 184 I HN 0.257 nan 8.210 nan 0.000 0.525 185 T N 6.108 120.662 114.554 -0.000 0.000 2.909 185 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 185 T C 0.429 175.122 174.700 -0.011 0.000 1.002 185 T CA 0.419 62.518 62.100 -0.003 0.000 1.074 185 T CB 1.072 69.941 68.868 0.001 0.000 0.984 185 T HN 1.690 nan 8.240 nan 0.000 0.495 186 L N 1.447 122.661 121.223 -0.016 0.000 2.334 186 L HA 0.880 5.220 4.340 -0.000 0.000 0.277 186 L C 1.630 178.490 176.870 -0.016 0.000 1.075 186 L CA -0.245 54.581 54.840 -0.023 0.000 0.804 186 L CB -1.282 40.757 42.059 -0.032 0.000 1.174 186 L HN 1.093 nan 8.230 nan 0.000 0.438 187 E N 0.635 120.824 120.200 -0.018 0.000 2.219 187 E HA -0.137 4.212 4.350 -0.000 0.000 0.198 187 E C 1.523 178.116 176.600 -0.012 0.000 0.998 187 E CA 1.979 58.371 56.400 -0.013 0.000 0.818 187 E CB -1.463 28.228 29.700 -0.015 0.000 0.741 187 E HN 1.516 nan 8.360 nan 0.000 0.477 188 D N -0.272 120.120 120.400 -0.015 0.000 2.348 188 D HA 0.382 5.022 4.640 -0.000 0.000 0.248 188 D C 1.347 177.643 176.300 -0.007 0.000 1.142 188 D CA 0.869 54.862 54.000 -0.011 0.000 0.904 188 D CB -1.232 39.559 40.800 -0.014 0.000 0.901 188 D HN 1.324 nan 8.370 nan 0.000 0.523 189 G N 1.617 110.413 108.800 -0.006 0.000 2.387 189 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.270 189 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.270 189 G C 0.059 174.959 174.900 0.000 0.000 0.957 189 G CA 0.311 45.410 45.100 -0.002 0.000 1.352 189 G HN 1.371 nan 8.290 nan 0.000 0.457 190 R N -1.686 118.814 120.500 0.000 0.000 3.070 190 R HA 0.650 4.990 4.340 -0.000 0.000 0.249 190 R C -0.519 175.784 176.300 0.006 0.000 1.124 190 R CA -0.285 55.818 56.100 0.006 0.000 1.111 190 R CB -0.034 30.270 30.300 0.006 0.000 1.268 190 R HN 1.329 nan 8.270 nan 0.000 0.466 191 Q N 3.591 123.399 119.800 0.014 0.000 2.267 191 Q HA 0.598 4.938 4.340 -0.000 0.000 0.255 191 Q C -0.168 175.849 176.000 0.029 0.000 0.923 191 Q CA -0.247 55.566 55.803 0.017 0.000 0.925 191 Q CB 0.937 29.687 28.738 0.020 0.000 1.195 191 Q HN 0.578 nan 8.270 nan 0.000 0.417 192 I N 2.521 123.103 120.570 0.020 0.000 2.411 192 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 192 I C 0.059 176.208 176.117 0.053 0.000 1.012 192 I CA -0.576 60.744 61.300 0.034 0.000 1.119 192 I CB 1.829 39.795 38.000 -0.056 0.000 1.261 192 I HN 0.828 nan 8.210 nan 0.000 0.448 193 N N 4.692 123.463 118.700 0.118 0.000 2.439 193 N HA 0.114 4.854 4.740 -0.000 0.000 0.243 193 N C 1.424 177.046 175.510 0.187 0.000 1.088 193 N CA -0.106 53.014 53.050 0.118 0.000 0.940 193 N CB 1.069 39.616 38.487 0.100 0.000 1.180 193 N HN 0.901 nan 8.380 nan 0.000 0.505 194 G N 2.571 111.448 108.800 0.129 0.000 2.605 194 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.222 194 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.222 194 G C 1.266 176.292 174.900 0.210 0.000 1.092 194 G CA 0.934 46.132 45.100 0.162 0.000 0.730 194 G HN 0.669 nan 8.290 nan 0.000 0.588 195 A N 0.036 122.948 122.820 0.154 0.000 2.168 195 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 195 A C 1.688 179.325 177.584 0.089 0.000 1.152 195 A CA 1.272 53.372 52.037 0.104 0.000 0.716 195 A CB 0.027 19.066 19.000 0.065 0.000 0.794 195 A HN 0.296 nan 8.150 nan 0.000 0.465 196 D N -2.105 118.373 120.400 0.130 0.000 2.342 196 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 196 D C -0.143 175.949 176.300 -0.347 0.000 1.101 196 D CA 0.382 54.331 54.000 -0.085 0.000 0.837 196 D CB 0.227 40.943 40.800 -0.140 0.000 0.938 196 D HN 0.612 nan 8.370 nan 0.000 0.508 197 Y N -0.623 119.697 120.300 0.033 0.000 2.437 197 Y HA 0.202 4.752 4.550 -0.000 0.000 0.266 197 Y C 1.322 177.247 175.900 0.041 0.000 1.077 197 Y CA -0.199 57.926 58.100 0.042 0.000 1.235 197 Y CB 0.380 38.876 38.460 0.060 0.000 1.303 197 Y HN -0.121 nan 8.280 nan 0.000 0.536 198 L N 1.033 122.351 121.223 0.157 0.000 2.404 198 L HA 0.828 5.168 4.340 -0.000 0.000 0.277 198 L C 0.607 177.509 176.870 0.053 0.000 1.184 198 L CA -0.216 54.681 54.840 0.095 0.000 1.013 198 L CB -1.430 40.674 42.059 0.074 0.000 1.318 198 L HN 0.245 nan 8.230 nan 0.000 0.435 199 A N 2.886 125.733 122.820 0.045 0.000 2.248 199 A HA 0.896 5.216 4.320 -0.000 0.000 0.316 199 A C 1.345 178.940 177.584 0.019 0.000 1.101 199 A CA -0.094 51.954 52.037 0.018 0.000 0.875 199 A CB 0.274 19.279 19.000 0.008 0.000 1.207 199 A HN 2.668 nan 8.150 nan 0.000 0.504 200 A N 0.982 123.808 122.820 0.011 0.000 1.592 200 A HA -0.003 4.317 4.320 -0.000 0.000 0.235 200 A C -1.812 175.781 177.584 0.016 0.000 1.158 200 A CA 0.504 52.548 52.037 0.011 0.000 0.820 200 A CB -1.435 17.571 19.000 0.011 0.000 1.142 200 A HN 0.584 nan 8.150 nan 0.000 0.258 201 P HA 0.283 nan 4.420 nan 0.000 0.271 201 P C 0.360 177.672 177.300 0.019 0.000 1.380 201 P CA 0.247 63.358 63.100 0.018 0.000 0.992 201 P CB 0.020 31.730 31.700 0.017 0.000 1.230 202 V N 3.517 123.443 119.914 0.020 0.000 2.539 202 V HA 0.072 4.192 4.120 -0.000 0.000 0.300 202 V C -1.860 174.248 176.094 0.024 0.000 1.019 202 V CA -1.302 61.010 62.300 0.020 0.000 1.160 202 V CB -0.815 31.019 31.823 0.019 0.000 0.901 202 V HN 0.407 nan 8.190 nan 0.000 0.481 203 P HA 0.298 nan 4.420 nan 0.000 0.274 203 P C 0.495 177.811 177.300 0.026 0.000 1.231 203 P CA 0.287 63.404 63.100 0.027 0.000 0.790 203 P CB 1.077 32.791 31.700 0.024 0.000 0.951 204 G N 2.491 111.309 108.800 0.031 0.000 2.634 204 G HA2 0.194 4.154 3.960 -0.000 0.000 0.255 204 G HA3 0.194 4.154 3.960 -0.000 0.000 0.255 204 G C -0.110 174.795 174.900 0.009 0.000 1.205 204 G CA -0.516 44.596 45.100 0.019 0.000 0.884 204 G HN 0.358 nan 8.290 nan 0.000 0.549 205 K N -0.254 120.145 120.400 -0.002 0.000 2.185 205 K HA 0.527 4.847 4.320 -0.000 0.000 0.271 205 K C -0.016 176.576 176.600 -0.013 0.000 1.013 205 K CA -0.236 56.048 56.287 -0.004 0.000 0.943 205 K CB 1.626 34.121 32.500 -0.008 0.000 0.998 205 K HN 0.522 nan 8.250 nan 0.000 0.468 206 A N 2.809 125.622 122.820 -0.012 0.000 2.330 206 A HA 0.573 4.893 4.320 -0.000 0.000 0.313 206 A C -1.298 176.264 177.584 -0.036 0.000 1.124 206 A CA -0.718 51.306 52.037 -0.023 0.000 0.774 206 A CB 0.732 19.724 19.000 -0.014 0.000 1.198 206 A HN 0.500 nan 8.150 nan 0.000 0.465 207 L N 2.348 123.534 121.223 -0.060 0.000 2.386 207 L HA 0.853 5.193 4.340 -0.000 0.000 0.271 207 L C -0.234 176.562 176.870 -0.124 0.000 0.993 207 L CA -0.287 54.502 54.840 -0.084 0.000 0.819 207 L CB 1.871 43.869 42.059 -0.102 0.000 1.294 207 L HN 0.905 nan 8.230 nan 0.000 0.414 208 A N 6.586 129.346 122.820 -0.101 0.000 2.409 208 A HA 0.673 4.993 4.320 -0.000 0.000 0.300 208 A C -0.821 176.742 177.584 -0.034 0.000 1.273 208 A CA -0.332 51.634 52.037 -0.118 0.000 0.774 208 A CB 0.062 19.038 19.000 -0.041 0.000 1.144 208 A HN 0.641 nan 8.150 nan 0.000 0.472 209 I N 3.233 123.703 120.570 -0.166 0.000 2.297 209 I HA 0.284 4.453 4.170 -0.000 0.000 0.291 209 I C -0.606 175.506 176.117 -0.008 0.000 1.033 209 I CA -0.278 60.959 61.300 -0.105 0.000 1.253 209 I CB 0.443 38.208 38.000 -0.392 0.000 1.396 209 I HN 0.493 nan 8.210 nan 0.000 0.476 210 F N 3.677 123.559 119.950 -0.113 0.000 2.380 210 F HA 0.505 5.032 4.527 -0.000 0.000 0.325 210 F C 1.268 176.988 175.800 -0.132 0.000 1.136 210 F CA 0.037 57.952 58.000 -0.141 0.000 1.171 210 F CB 0.835 39.733 39.000 -0.169 0.000 1.230 210 F HN 0.385 nan 8.300 nan 0.000 0.554 211 G N 0.033 108.818 108.800 -0.026 0.000 2.552 211 G HA2 0.289 4.249 3.960 -0.000 0.000 0.318 211 G HA3 0.289 4.249 3.960 -0.000 0.000 0.318 211 G C -1.180 173.545 174.900 -0.292 0.000 1.240 211 G CA -0.790 44.240 45.100 -0.116 0.000 1.002 211 G HN 0.439 nan 8.290 nan 0.000 0.493 212 D N 0.140 120.203 120.400 -0.561 0.000 2.443 212 D HA 0.447 5.087 4.640 -0.000 0.000 0.239 212 D C 0.264 176.124 176.300 -0.734 0.000 1.136 212 D CA 0.985 54.526 54.000 -0.764 0.000 0.879 212 D CB 0.988 41.040 40.800 -1.248 0.000 1.195 212 D HN 0.250 nan 8.370 nan 0.000 0.443 213 T N -0.080 114.234 114.554 -0.401 0.000 2.893 213 T HA 0.600 4.950 4.350 -0.000 0.000 0.337 213 T C 0.052 174.716 174.700 -0.060 0.000 1.587 213 T CA -1.000 60.982 62.100 -0.197 0.000 1.066 213 T CB 1.642 70.472 68.868 -0.062 0.000 1.414 213 T HN 0.326 nan 8.240 nan 0.000 0.488 214 G N 1.211 109.997 108.800 -0.025 0.000 2.552 214 G HA2 0.782 4.742 3.960 -0.000 0.000 0.318 214 G HA3 0.782 4.742 3.960 -0.000 0.000 0.318 214 G C -2.712 172.208 174.900 0.033 0.000 1.240 214 G CA -1.859 43.250 45.100 0.015 0.000 1.002 214 G HN 0.570 nan 8.290 nan 0.000 0.493 215 P HA 0.202 nan 4.420 nan 0.000 0.266 215 P C -0.074 177.237 177.300 0.019 0.000 1.195 215 P CA 0.140 63.252 63.100 0.021 0.000 0.768 215 P CB 0.524 32.224 31.700 0.001 0.000 0.838 216 C N 1.135 120.454 119.300 0.032 0.000 3.285 216 C HA 0.340 4.800 4.460 -0.000 0.000 0.325 216 C C 1.334 176.345 174.990 0.035 0.000 1.304 216 C CA -0.640 58.394 59.018 0.026 0.000 1.319 216 C CB 0.868 28.622 27.740 0.023 0.000 1.640 216 C HN 0.441 nan 8.230 nan 0.000 0.477 217 D N 1.247 121.661 120.400 0.023 0.000 2.108 217 D HA -0.092 4.548 4.640 -0.000 0.000 0.190 217 D C 2.286 178.615 176.300 0.049 0.000 0.995 217 D CA 2.712 56.728 54.000 0.027 0.000 0.834 217 D CB -0.462 40.346 40.800 0.014 0.000 0.967 217 D HN 0.937 nan 8.370 nan 0.000 0.446 218 A N 0.840 123.694 122.820 0.056 0.000 2.032 218 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 218 A C 2.274 179.934 177.584 0.127 0.000 1.165 218 A CA 2.411 54.509 52.037 0.102 0.000 0.645 218 A CB -0.758 18.301 19.000 0.098 0.000 0.807 218 A HN 0.276 nan 8.150 nan 0.000 0.453 219 A N -0.369 122.525 122.820 0.123 0.000 1.927 219 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 219 A C 2.183 179.875 177.584 0.181 0.000 1.185 219 A CA 1.744 53.914 52.037 0.222 0.000 0.639 219 A CB -0.586 18.556 19.000 0.235 0.000 0.820 219 A HN 0.552 nan 8.150 nan 0.000 0.451 220 L N -0.881 120.401 121.223 0.098 0.000 2.141 220 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 220 L C 1.959 178.866 176.870 0.060 0.000 1.094 220 L CA 1.368 56.244 54.840 0.061 0.000 0.763 220 L CB -0.387 41.692 42.059 0.033 0.000 0.908 220 L HN 0.379 nan 8.230 nan 0.000 0.437 221 D N -0.159 120.299 120.400 0.097 0.000 2.084 221 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 221 D C 2.202 178.512 176.300 0.018 0.000 0.985 221 D CA 1.022 55.112 54.000 0.151 0.000 0.826 221 D CB -0.319 40.674 40.800 0.322 0.000 0.978 221 D HN 0.246 nan 8.370 nan 0.000 0.456 222 L N 0.703 121.761 121.223 -0.275 0.000 2.021 222 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 222 L C 2.302 178.962 176.870 -0.350 0.000 1.074 222 L CA 1.829 56.134 54.840 -0.891 0.000 0.760 222 L CB -0.250 41.130 42.059 -1.131 0.000 0.889 222 L HN -0.008 nan 8.230 nan 0.000 0.433 223 A N -0.123 122.671 122.820 -0.044 0.000 1.898 223 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 223 A C 1.452 179.032 177.584 -0.007 0.000 1.181 223 A CA 1.268 53.339 52.037 0.057 0.000 0.620 223 A CB -0.877 18.184 19.000 0.102 0.000 0.819 223 A HN 0.397 nan 8.150 nan 0.000 0.442 224 K N 0.288 120.685 120.400 -0.004 0.000 2.356 224 K HA 0.183 4.503 4.320 -0.000 0.000 0.252 224 K C 1.491 178.092 176.600 0.002 0.000 1.187 224 K CA 1.239 57.529 56.287 0.005 0.000 1.227 224 K CB -2.246 30.267 32.500 0.021 0.000 0.758 224 K HN 2.166 nan 8.250 nan 0.000 0.510 225 G N 0.641 109.446 108.800 0.008 0.000 2.256 225 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.279 225 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.279 225 G C 0.658 175.564 174.900 0.009 0.000 0.998 225 G CA 1.207 46.315 45.100 0.014 0.000 0.720 225 G HN 2.347 nan 8.290 nan 0.000 0.521 226 V N -2.854 117.059 119.914 -0.003 0.000 2.999 226 V HA 0.297 4.417 4.120 -0.000 0.000 0.307 226 V C 1.404 177.499 176.094 0.003 0.000 1.084 226 V CA 0.372 62.666 62.300 -0.009 0.000 1.155 226 V CB 0.833 32.639 31.823 -0.027 0.000 0.975 226 V HN 0.149 nan 8.190 nan 0.000 0.490 227 D N 1.692 122.093 120.400 0.002 0.000 2.078 227 D HA -0.045 4.595 4.640 -0.000 0.000 0.193 227 D C 0.580 176.888 176.300 0.014 0.000 0.990 227 D CA 1.680 55.688 54.000 0.014 0.000 0.827 227 D CB 0.173 40.979 40.800 0.011 0.000 0.975 227 D HN 0.499 nan 8.370 nan 0.000 0.451 228 V N 1.365 121.276 119.914 -0.005 0.000 2.495 228 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 228 V C -0.104 175.970 176.094 -0.033 0.000 1.031 228 V CA -0.508 61.779 62.300 -0.021 0.000 0.871 228 V CB 2.227 34.034 31.823 -0.026 0.000 0.988 228 V HN 0.070 nan 8.190 nan 0.000 0.432 229 M N 5.659 125.230 119.600 -0.049 0.000 2.078 229 M HA 0.556 5.036 4.480 -0.000 0.000 0.320 229 M C -1.655 174.620 176.300 -0.043 0.000 0.969 229 M CA -0.499 54.783 55.300 -0.030 0.000 0.929 229 M CB 1.484 34.027 32.600 -0.095 0.000 1.504 229 M HN 0.448 nan 8.290 nan 0.000 0.419 230 V N 5.167 125.103 119.914 0.038 0.000 2.364 230 V HA 0.324 4.443 4.120 -0.000 0.000 0.272 230 V C -0.822 175.313 176.094 0.068 0.000 1.036 230 V CA -0.310 62.028 62.300 0.062 0.000 0.880 230 V CB 0.821 32.713 31.823 0.115 0.000 0.991 230 V HN 0.828 nan 8.190 nan 0.000 0.460 231 H N 2.805 121.780 119.070 -0.159 0.000 2.806 231 H HA 0.492 5.048 4.556 -0.000 0.000 0.367 231 H C -0.050 175.185 175.328 -0.155 0.000 1.136 231 H CA -0.736 55.137 56.048 -0.291 0.000 1.178 231 H CB 1.628 31.042 29.762 -0.580 0.000 1.718 231 H HN 0.809 nan 8.280 nan 0.000 0.540 232 E N 2.807 122.747 120.200 -0.433 0.000 2.408 232 E HA 0.441 4.791 4.350 -0.000 0.000 0.259 232 E C -0.774 175.817 176.600 -0.016 0.000 1.110 232 E CA -0.290 56.012 56.400 -0.163 0.000 0.929 232 E CB 1.030 30.586 29.700 -0.240 0.000 0.971 232 E HN 0.557 nan 8.360 nan 0.000 0.438 233 A N 2.827 125.667 122.820 0.032 0.000 3.453 233 A HA 0.213 4.533 4.320 -0.000 0.000 0.262 233 A C 0.601 178.219 177.584 0.057 0.000 1.026 233 A CA -0.547 51.511 52.037 0.036 0.000 0.938 233 A CB 0.153 19.147 19.000 -0.011 0.000 1.246 233 A HN 0.647 nan 8.150 nan 0.000 0.546 234 T N 0.663 115.267 114.554 0.083 0.000 2.684 234 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 234 T C 0.762 175.572 174.700 0.184 0.000 1.036 234 T CA 1.534 63.695 62.100 0.102 0.000 1.148 234 T CB -0.272 68.565 68.868 -0.052 0.000 0.863 234 T HN 0.485 nan 8.240 nan 0.000 0.436 235 L N 0.615 121.938 121.223 0.166 0.000 2.309 235 L HA 0.460 4.800 4.340 -0.000 0.000 0.261 235 L C -0.410 176.527 176.870 0.113 0.000 1.021 235 L CA -1.432 53.563 54.840 0.257 0.000 0.823 235 L CB 1.879 44.062 42.059 0.208 0.000 1.366 235 L HN 0.157 nan 8.230 nan 0.000 0.423 236 D N -0.409 120.062 120.400 0.118 0.000 2.414 236 D HA 0.166 4.806 4.640 -0.000 0.000 0.251 236 D C 1.054 177.375 176.300 0.034 0.000 1.252 236 D CA -0.270 53.720 54.000 -0.017 0.000 0.999 236 D CB 0.870 41.660 40.800 -0.016 0.000 1.093 236 D HN 0.419 nan 8.370 nan 0.000 0.515 237 I N -0.675 119.894 120.570 -0.001 0.000 2.151 237 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 237 I C 2.364 178.506 176.117 0.043 0.000 1.080 237 I CA 1.956 63.264 61.300 0.013 0.000 1.339 237 I CB -0.928 37.070 38.000 -0.003 0.000 1.039 237 I HN 0.689 nan 8.210 nan 0.000 0.409 238 T N -1.524 113.069 114.554 0.065 0.000 3.077 238 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 238 T C 1.318 176.060 174.700 0.070 0.000 1.146 238 T CA 0.889 63.029 62.100 0.067 0.000 1.091 238 T CB -0.050 68.865 68.868 0.079 0.000 0.892 238 T HN 0.137 nan 8.240 nan 0.000 0.533 239 M N 0.445 120.096 119.600 0.085 0.000 2.412 239 M HA 0.380 4.860 4.480 -0.000 0.000 0.315 239 M C 1.653 177.999 176.300 0.077 0.000 1.092 239 M CA -0.339 55.012 55.300 0.086 0.000 0.974 239 M CB 0.173 32.845 32.600 0.120 0.000 1.437 239 M HN 0.444 nan 8.290 nan 0.000 0.524 240 E N 1.415 121.652 120.200 0.061 0.000 2.147 240 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 240 E C 1.847 178.477 176.600 0.051 0.000 1.005 240 E CA 1.988 58.420 56.400 0.053 0.000 0.810 240 E CB 0.329 30.049 29.700 0.033 0.000 0.736 240 E HN 0.464 nan 8.360 nan 0.000 0.460 241 A N 1.125 123.971 122.820 0.043 0.000 1.873 241 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 241 A C 2.119 179.730 177.584 0.044 0.000 1.186 241 A CA 1.666 53.725 52.037 0.036 0.000 0.616 241 A CB -0.522 18.494 19.000 0.028 0.000 0.823 241 A HN 0.240 nan 8.150 nan 0.000 0.442 242 K N -0.227 120.204 120.400 0.052 0.000 2.009 242 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 242 K C 2.211 178.863 176.600 0.086 0.000 1.049 242 K CA 1.473 57.795 56.287 0.059 0.000 0.929 242 K CB -0.426 32.109 32.500 0.059 0.000 0.714 242 K HN 0.349 nan 8.250 nan 0.000 0.440 243 A N 1.968 124.852 122.820 0.108 0.000 1.849 243 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 243 A C 1.860 179.526 177.584 0.137 0.000 1.202 243 A CA 2.214 54.349 52.037 0.164 0.000 0.629 243 A CB -1.105 17.988 19.000 0.155 0.000 0.834 243 A HN 0.488 nan 8.150 nan 0.000 0.447 244 N N 0.430 119.180 118.700 0.083 0.000 2.184 244 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 244 N C 1.974 177.494 175.510 0.017 0.000 1.011 244 N CA 1.889 54.965 53.050 0.044 0.000 0.867 244 N CB -0.575 37.930 38.487 0.029 0.000 0.993 244 N HN 0.707 nan 8.380 nan 0.000 0.433 245 S N 0.415 116.129 115.700 0.025 0.000 2.447 245 S HA 0.000 4.470 4.470 -0.000 0.000 0.233 245 S C 1.389 175.979 174.600 -0.017 0.000 1.006 245 S CA 0.458 58.660 58.200 0.004 0.000 0.957 245 S CB 0.052 63.260 63.200 0.015 0.000 0.773 245 S HN 0.276 nan 8.310 nan 0.000 0.507 246 R N 0.619 121.116 120.500 -0.004 0.000 2.468 246 R HA 0.317 4.657 4.340 -0.000 0.000 0.280 246 R C 1.056 177.206 176.300 -0.250 0.000 0.963 246 R CA 0.364 56.433 56.100 -0.053 0.000 1.083 246 R CB 0.182 30.548 30.300 0.109 0.000 1.200 246 R HN 0.536 nan 8.270 nan 0.000 0.541 247 G N 1.847 110.528 108.800 -0.197 0.000 2.171 247 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.238 247 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.238 247 G C -0.258 174.456 174.900 -0.310 0.000 1.039 247 G CA -0.036 44.940 45.100 -0.206 0.000 0.759 247 G HN 0.383 nan 8.290 nan 0.000 0.501 248 H N -0.640 118.479 119.070 0.082 0.000 2.855 248 H HA 0.779 5.335 4.556 -0.000 0.000 0.363 248 H C -0.187 175.161 175.328 0.035 0.000 1.185 248 H CA -0.066 56.010 56.048 0.046 0.000 1.174 248 H CB 2.008 31.820 29.762 0.083 0.000 1.857 248 H HN 0.192 nan 8.280 nan 0.000 0.565 249 S N 0.165 115.979 115.700 0.188 0.000 2.566 249 S HA 0.392 4.862 4.470 -0.000 0.000 0.298 249 S C -0.007 174.653 174.600 0.100 0.000 1.083 249 S CA -0.867 57.408 58.200 0.126 0.000 0.978 249 S CB 1.802 65.106 63.200 0.175 0.000 1.073 249 S HN 0.695 nan 8.310 nan 0.000 0.491 250 S N 0.425 116.160 115.700 0.058 0.000 2.693 250 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 250 S C 1.550 176.145 174.600 -0.008 0.000 1.192 250 S CA -0.009 58.210 58.200 0.033 0.000 0.994 250 S CB 0.402 63.615 63.200 0.021 0.000 1.012 250 S HN 0.802 nan 8.310 nan 0.000 0.550 251 T N 0.575 115.106 114.554 -0.039 0.000 2.607 251 T HA -0.301 4.049 4.350 -0.000 0.000 0.267 251 T C 1.904 176.553 174.700 -0.085 0.000 1.049 251 T CA 1.675 63.728 62.100 -0.079 0.000 1.162 251 T CB -0.892 67.900 68.868 -0.126 0.000 0.863 251 T HN 0.867 nan 8.240 nan 0.000 0.424 252 R N 1.866 122.322 120.500 -0.073 0.000 2.083 252 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 252 R C 2.624 178.869 176.300 -0.091 0.000 1.137 252 R CA 1.591 57.647 56.100 -0.073 0.000 0.951 252 R CB -0.824 29.445 30.300 -0.051 0.000 0.851 252 R HN 0.462 nan 8.270 nan 0.000 0.434 253 Q N 0.682 120.435 119.800 -0.078 0.000 2.133 253 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 253 Q C 2.386 178.264 176.000 -0.202 0.000 0.991 253 Q CA 1.984 57.726 55.803 -0.102 0.000 0.867 253 Q CB -0.283 28.423 28.738 -0.053 0.000 0.911 253 Q HN 0.603 nan 8.270 nan 0.000 0.417 254 A N 0.989 123.676 122.820 -0.222 0.000 1.873 254 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 254 A C 2.327 179.661 177.584 -0.418 0.000 1.186 254 A CA 1.477 53.265 52.037 -0.415 0.000 0.616 254 A CB -0.832 18.040 19.000 -0.213 0.000 0.823 254 A HN 0.398 nan 8.150 nan 0.000 0.442 255 A N -0.983 121.672 122.820 -0.276 0.000 1.883 255 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 255 A C 2.308 179.736 177.584 -0.261 0.000 1.186 255 A CA 2.424 54.304 52.037 -0.262 0.000 0.624 255 A CB -1.451 17.495 19.000 -0.090 0.000 0.822 255 A HN 0.413 nan 8.150 nan 0.000 0.444 256 T N 0.118 114.567 114.554 -0.174 0.000 2.759 256 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 256 T C 1.780 176.372 174.700 -0.180 0.000 1.042 256 T CA 1.319 63.342 62.100 -0.128 0.000 1.140 256 T CB -0.321 68.491 68.868 -0.094 0.000 0.864 256 T HN 0.391 nan 8.240 nan 0.000 0.455 257 L N 0.479 121.540 121.223 -0.272 0.000 2.109 257 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 257 L C 2.735 179.405 176.870 -0.334 0.000 1.086 257 L CA 1.386 56.053 54.840 -0.289 0.000 0.760 257 L CB -0.741 41.070 42.059 -0.413 0.000 0.910 257 L HN 0.276 nan 8.230 nan 0.000 0.437 258 A N 0.582 123.100 122.820 -0.504 0.000 1.859 258 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 258 A C 2.375 179.688 177.584 -0.452 0.000 1.198 258 A CA 2.141 53.755 52.037 -0.706 0.000 0.629 258 A CB -0.763 17.389 19.000 -1.414 0.000 0.830 258 A HN 0.514 nan 8.150 nan 0.000 0.446 259 R N -0.699 119.639 120.500 -0.270 0.000 2.097 259 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 259 R C 2.128 178.440 176.300 0.020 0.000 1.135 259 R CA 2.071 58.233 56.100 0.102 0.000 0.934 259 R CB -0.418 29.974 30.300 0.153 0.000 0.846 259 R HN 0.446 nan 8.270 nan 0.000 0.431 260 E N -0.075 120.101 120.200 -0.040 0.000 2.147 260 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 260 E C 1.421 178.006 176.600 -0.025 0.000 1.005 260 E CA 1.916 58.297 56.400 -0.032 0.000 0.810 260 E CB -0.199 29.469 29.700 -0.053 0.000 0.736 260 E HN 0.530 nan 8.360 nan 0.000 0.460 261 A N -0.754 122.036 122.820 -0.051 0.000 2.275 261 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 261 A C 1.181 178.764 177.584 -0.001 0.000 1.201 261 A CA 0.598 52.617 52.037 -0.030 0.000 0.843 261 A CB -0.465 18.506 19.000 -0.049 0.000 0.873 261 A HN 0.262 nan 8.150 nan 0.000 0.492 262 G N 0.264 109.083 108.800 0.031 0.000 2.296 262 G HA2 0.020 3.980 3.960 -0.000 0.000 0.263 262 G HA3 0.020 3.980 3.960 -0.000 0.000 0.263 262 G C 0.023 174.964 174.900 0.068 0.000 0.887 262 G CA 0.392 45.537 45.100 0.075 0.000 1.318 262 G HN 1.667 nan 8.290 nan 0.000 0.403 263 V N 0.287 120.262 119.914 0.101 0.000 2.815 263 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 263 V C 1.395 177.598 176.094 0.181 0.000 1.064 263 V CA 0.157 62.502 62.300 0.075 0.000 0.952 263 V CB 1.574 33.381 31.823 -0.026 0.000 1.020 263 V HN 0.990 nan 8.190 nan 0.000 0.439 264 G N 1.337 110.207 108.800 0.117 0.000 2.434 264 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 264 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 264 G C 0.532 175.540 174.900 0.180 0.000 1.202 264 G CA 0.870 46.041 45.100 0.118 0.000 0.788 264 G HN 0.800 nan 8.290 nan 0.000 0.539 265 K N -0.855 119.632 120.400 0.145 0.000 2.385 265 K HA 0.603 4.923 4.320 -0.000 0.000 0.248 265 K C -2.020 174.620 176.600 0.067 0.000 0.955 265 K CA -0.930 55.447 56.287 0.151 0.000 0.816 265 K CB 2.081 34.614 32.500 0.054 0.000 1.250 265 K HN 0.074 nan 8.250 nan 0.000 0.434 266 L N 4.820 126.085 121.223 0.070 0.000 2.349 266 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 266 L C -1.495 175.294 176.870 -0.135 0.000 0.996 266 L CA -0.289 54.480 54.840 -0.118 0.000 0.825 266 L CB 1.325 43.221 42.059 -0.270 0.000 1.243 266 L HN 0.574 nan 8.230 nan 0.000 0.412 267 I N 6.710 127.165 120.570 -0.190 0.000 2.382 267 I HA 0.394 4.563 4.170 -0.000 0.000 0.286 267 I C -0.092 175.931 176.117 -0.156 0.000 1.002 267 I CA -0.663 60.480 61.300 -0.261 0.000 1.135 267 I CB 1.357 39.101 38.000 -0.426 0.000 1.288 267 I HN 0.596 nan 8.210 nan 0.000 0.448 268 I N 3.647 124.131 120.570 -0.143 0.000 2.499 268 I HA 0.758 4.928 4.170 -0.000 0.000 0.296 268 I C 0.060 176.116 176.117 -0.101 0.000 0.992 268 I CA 0.004 61.250 61.300 -0.089 0.000 1.297 268 I CB 1.602 39.558 38.000 -0.074 0.000 1.410 268 I HN 0.532 nan 8.210 nan 0.000 0.507 269 T N -0.391 114.148 114.554 -0.025 0.000 2.612 269 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 269 T C -0.158 174.616 174.700 0.124 0.000 1.148 269 T CA -0.517 61.589 62.100 0.010 0.000 1.077 269 T CB 0.346 69.265 68.868 0.085 0.000 1.591 269 T HN 0.912 nan 8.240 nan 0.000 0.479 270 H N 0.573 119.651 119.070 0.014 0.000 2.748 270 H HA -0.139 4.417 4.556 -0.000 0.000 0.322 270 H C -0.221 175.102 175.328 -0.009 0.000 1.208 270 H CA 0.560 56.618 56.048 0.017 0.000 1.151 270 H CB -1.473 28.318 29.762 0.049 0.000 1.505 270 H HN 0.731 nan 8.280 nan 0.000 0.429 271 V N -0.307 119.621 119.914 0.025 0.000 2.607 271 V HA 0.435 4.555 4.120 -0.000 0.000 0.289 271 V C 1.128 177.245 176.094 0.039 0.000 1.053 271 V CA -0.073 62.268 62.300 0.068 0.000 0.996 271 V CB 1.742 33.609 31.823 0.074 0.000 0.995 271 V HN 0.490 nan 8.190 nan 0.000 0.476 272 S N 2.855 118.629 115.700 0.125 0.000 2.549 272 S HA 0.068 4.538 4.470 -0.000 0.000 0.286 272 S C 1.526 176.101 174.600 -0.043 0.000 1.314 272 S CA 0.095 58.293 58.200 -0.004 0.000 1.062 272 S CB 0.652 63.803 63.200 -0.083 0.000 0.865 272 S HN 1.611 nan 8.310 nan 0.000 0.498 273 S N 4.978 120.625 115.700 -0.089 0.000 2.500 273 S HA -0.157 4.313 4.470 -0.000 0.000 0.239 273 S C 1.822 176.354 174.600 -0.113 0.000 0.989 273 S CA 0.800 58.956 58.200 -0.074 0.000 0.951 273 S CB -0.434 62.724 63.200 -0.072 0.000 0.759 273 S HN 0.879 nan 8.310 nan 0.000 0.523 274 R N 0.571 120.929 120.500 -0.238 0.000 2.115 274 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 274 R C -0.350 175.758 176.300 -0.320 0.000 1.111 274 R CA 0.660 56.556 56.100 -0.339 0.000 0.976 274 R CB -0.390 29.601 30.300 -0.516 0.000 0.870 274 R HN 0.481 nan 8.270 nan 0.000 0.445 275 Y N 2.688 122.987 120.300 -0.002 0.000 2.299 275 Y HA 0.150 4.700 4.550 -0.000 0.000 0.326 275 Y C 0.547 176.449 175.900 0.002 0.000 1.164 275 Y CA -1.344 56.761 58.100 0.007 0.000 1.234 275 Y CB 0.692 39.163 38.460 0.017 0.000 1.219 275 Y HN 0.181 nan 8.280 nan 0.000 0.497 276 D N 0.512 121.010 120.400 0.162 0.000 2.478 276 D HA 0.095 4.735 4.640 -0.000 0.000 0.263 276 D C -0.200 176.152 176.300 0.087 0.000 1.153 276 D CA -0.333 53.721 54.000 0.089 0.000 1.038 276 D CB 1.139 41.974 40.800 0.058 0.000 1.120 276 D HN 0.537 nan 8.370 nan 0.000 0.564 277 D N -0.012 120.421 120.400 0.055 0.000 2.154 277 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 277 D C 1.890 178.216 176.300 0.043 0.000 1.003 277 D CA 2.023 56.048 54.000 0.043 0.000 0.849 277 D CB 0.008 40.826 40.800 0.031 0.000 0.942 277 D HN 0.403 nan 8.370 nan 0.000 0.446 278 K N -0.044 120.382 120.400 0.044 0.000 2.057 278 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 278 K C 2.354 178.989 176.600 0.059 0.000 1.049 278 K CA 1.186 57.498 56.287 0.041 0.000 0.931 278 K CB -0.423 32.094 32.500 0.029 0.000 0.714 278 K HN 0.196 nan 8.250 nan 0.000 0.440 279 G N 0.978 109.828 108.800 0.084 0.000 2.450 279 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 279 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 279 G C 1.491 176.390 174.900 -0.002 0.000 1.130 279 G CA 0.950 46.114 45.100 0.107 0.000 0.760 279 G HN 0.327 nan 8.290 nan 0.000 0.557 280 C N -0.014 119.295 119.300 0.015 0.000 2.468 280 C HA 0.084 4.544 4.460 -0.000 0.000 0.277 280 C C 2.763 177.729 174.990 -0.039 0.000 1.400 280 C CA 0.383 59.378 59.018 -0.039 0.000 1.770 280 C CB -0.245 27.498 27.740 0.005 0.000 1.905 280 C HN 0.401 nan 8.230 nan 0.000 0.519 281 Q N -0.056 119.746 119.800 0.003 0.000 2.269 281 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 281 Q C 1.796 177.807 176.000 0.018 0.000 0.946 281 Q CA 1.266 57.075 55.803 0.009 0.000 0.877 281 Q CB -0.572 28.182 28.738 0.027 0.000 0.963 281 Q HN 0.820 nan 8.270 nan 0.000 0.472 282 H N 0.760 119.786 119.070 -0.075 0.000 2.428 282 H HA 0.076 4.632 4.556 -0.000 0.000 0.296 282 H C 1.869 177.123 175.328 -0.123 0.000 1.062 282 H CA 0.965 56.962 56.048 -0.084 0.000 1.350 282 H CB -0.032 29.681 29.762 -0.082 0.000 1.403 282 H HN 0.066 nan 8.280 nan 0.000 0.533 283 L N -0.370 120.708 121.223 -0.241 0.000 2.027 283 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 283 L C 2.547 179.287 176.870 -0.216 0.000 1.074 283 L CA 1.064 55.718 54.840 -0.310 0.000 0.745 283 L CB -0.524 41.355 42.059 -0.300 0.000 0.898 283 L HN 0.323 nan 8.230 nan 0.000 0.433 284 L N -0.198 120.943 121.223 -0.137 0.000 2.012 284 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 284 L C 2.991 179.809 176.870 -0.087 0.000 1.073 284 L CA 1.508 56.296 54.840 -0.087 0.000 0.748 284 L CB -0.247 41.785 42.059 -0.046 0.000 0.891 284 L HN 0.254 nan 8.230 nan 0.000 0.431 285 R N -0.390 120.050 120.500 -0.101 0.000 2.096 285 R HA -0.244 4.096 4.340 -0.000 0.000 0.240 285 R C 2.108 178.338 176.300 -0.118 0.000 1.139 285 R CA 1.875 57.923 56.100 -0.086 0.000 0.952 285 R CB -0.400 29.861 30.300 -0.064 0.000 0.854 285 R HN 0.447 nan 8.270 nan 0.000 0.436 286 E N 0.004 120.078 120.200 -0.210 0.000 2.070 286 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 286 E C 2.157 178.693 176.600 -0.106 0.000 1.004 286 E CA 1.745 58.033 56.400 -0.187 0.000 0.805 286 E CB -0.088 29.456 29.700 -0.261 0.000 0.744 286 E HN 0.345 nan 8.360 nan 0.000 0.451 287 C N 0.019 119.261 119.300 -0.096 0.000 2.436 287 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 287 C C 2.549 177.548 174.990 0.014 0.000 1.241 287 C CA 0.626 59.616 59.018 -0.047 0.000 1.721 287 C CB -0.869 26.841 27.740 -0.051 0.000 2.043 287 C HN 0.410 nan 8.230 nan 0.000 0.472 288 R N 1.286 121.789 120.500 0.004 0.000 2.105 288 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 288 R C 2.076 178.378 176.300 0.004 0.000 1.135 288 R CA 1.811 57.921 56.100 0.017 0.000 0.967 288 R CB -0.415 29.881 30.300 -0.006 0.000 0.861 288 R HN 0.685 nan 8.270 nan 0.000 0.442 289 S N -0.325 115.368 115.700 -0.012 0.000 2.803 289 S HA 0.057 4.527 4.470 -0.000 0.000 0.226 289 S C 1.154 175.754 174.600 -0.000 0.000 0.962 289 S CA 0.425 58.617 58.200 -0.014 0.000 0.968 289 S CB -0.042 63.144 63.200 -0.023 0.000 0.786 289 S HN 0.301 nan 8.310 nan 0.000 0.527 290 I N -0.642 119.946 120.570 0.029 0.000 4.481 290 I HA 0.412 4.582 4.170 -0.000 0.000 0.353 290 I C -0.689 175.526 176.117 0.163 0.000 1.296 290 I CA -0.145 61.187 61.300 0.054 0.000 1.228 290 I CB 0.963 38.978 38.000 0.025 0.000 1.725 290 I HN 0.323 nan 8.210 nan 0.000 0.608 291 F N 2.928 122.843 119.950 -0.059 0.000 3.798 291 F HA 0.153 4.680 4.527 -0.000 0.000 0.386 291 F C -2.246 173.522 175.800 -0.054 0.000 0.924 291 F CA -0.765 57.200 58.000 -0.059 0.000 1.658 291 F CB 0.808 39.763 39.000 -0.075 0.000 2.209 291 F HN -0.256 nan 8.300 nan 0.000 0.861 292 P HA -0.175 nan 4.420 nan 0.000 0.218 292 P C 0.747 177.949 177.300 -0.162 0.000 1.146 292 P CA 1.632 64.630 63.100 -0.170 0.000 0.813 292 P CB 0.092 31.682 31.700 -0.183 0.000 0.778 293 A N 0.104 122.698 122.820 -0.376 0.000 3.117 293 A HA 0.298 4.618 4.320 -0.000 0.000 0.255 293 A C 0.249 177.972 177.584 0.231 0.000 1.583 293 A CA 0.080 52.040 52.037 -0.128 0.000 1.234 293 A CB -1.065 17.782 19.000 -0.254 0.000 1.076 293 A HN 0.103 nan 8.150 nan 0.000 0.653 294 T N 0.699 115.367 114.554 0.189 0.000 2.856 294 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 294 T C -0.496 174.236 174.700 0.052 0.000 1.008 294 T CA -0.540 61.646 62.100 0.144 0.000 0.997 294 T CB 1.625 70.568 68.868 0.124 0.000 0.992 294 T HN 0.529 nan 8.240 nan 0.000 0.454 295 E N 1.351 121.552 120.200 0.001 0.000 2.367 295 E HA 0.403 4.753 4.350 -0.000 0.000 0.273 295 E C -1.179 175.403 176.600 -0.029 0.000 0.903 295 E CA -0.863 55.550 56.400 0.023 0.000 0.764 295 E CB 2.775 32.536 29.700 0.103 0.000 1.252 295 E HN 0.359 nan 8.360 nan 0.000 0.446 296 L N 1.937 123.170 121.223 0.017 0.000 2.264 296 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 296 L C -0.129 176.725 176.870 -0.027 0.000 1.044 296 L CA -0.354 54.465 54.840 -0.035 0.000 0.807 296 L CB 0.932 42.977 42.059 -0.023 0.000 1.192 296 L HN 0.679 nan 8.230 nan 0.000 0.425 297 A N 5.192 127.884 122.820 -0.215 0.000 2.351 297 A HA 0.478 4.797 4.320 -0.000 0.000 0.257 297 A C -0.482 176.959 177.584 -0.237 0.000 1.087 297 A CA -0.389 51.397 52.037 -0.418 0.000 0.798 297 A CB 0.333 18.480 19.000 -1.422 0.000 1.033 297 A HN 0.817 nan 8.150 nan 0.000 0.488 298 N N 0.077 118.688 118.700 -0.148 0.000 2.416 298 N HA 0.285 5.025 4.740 -0.000 0.000 0.276 298 N C -1.855 173.676 175.510 0.035 0.000 1.261 298 N CA -0.645 52.387 53.050 -0.030 0.000 0.790 298 N CB 1.382 39.880 38.487 0.017 0.000 1.554 298 N HN 0.570 nan 8.380 nan 0.000 0.481 299 D N 0.546 120.972 120.400 0.043 0.000 2.487 299 D HA 0.155 4.795 4.640 -0.000 0.000 0.243 299 D C 0.325 176.697 176.300 0.119 0.000 1.154 299 D CA 0.756 54.731 54.000 -0.041 0.000 0.876 299 D CB -0.193 40.587 40.800 -0.034 0.000 1.161 299 D HN 0.489 nan 8.370 nan 0.000 0.478 300 F N -1.133 118.912 119.950 0.159 0.000 2.656 300 F HA -0.299 4.228 4.527 0.000 0.000 0.381 300 F C 0.994 176.866 175.800 0.119 0.000 0.603 300 F CA 0.443 58.528 58.000 0.142 0.000 1.335 300 F CB -1.960 37.106 39.000 0.110 0.000 1.836 300 F HN 0.244 nan 8.300 nan 0.000 0.290 301 T N 1.757 116.442 114.554 0.219 0.000 2.918 301 T HA 0.518 4.868 4.350 -0.000 0.000 0.302 301 T C 0.366 175.100 174.700 0.057 0.000 1.045 301 T CA -0.167 61.970 62.100 0.061 0.000 1.114 301 T CB 1.540 70.383 68.868 -0.042 0.000 0.965 301 T HN 0.028 nan 8.240 nan 0.000 0.540 302 V N 3.420 123.232 119.914 -0.171 0.000 2.769 302 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 302 V C -0.791 175.071 176.094 -0.387 0.000 1.058 302 V CA -0.785 61.456 62.300 -0.099 0.000 0.952 302 V CB 1.564 33.404 31.823 0.028 0.000 1.019 302 V HN 0.795 nan 8.190 nan 0.000 0.445 303 F N 1.051 121.096 119.950 0.158 0.000 2.581 303 F HA 0.440 4.967 4.527 0.000 0.000 0.311 303 F C 0.078 175.928 175.800 0.083 0.000 1.113 303 F CA -0.597 57.481 58.000 0.130 0.000 0.935 303 F CB 1.899 41.007 39.000 0.181 0.000 1.232 303 F HN 0.379 nan 8.300 nan 0.000 0.445 304 N N 1.283 120.149 118.700 0.276 0.000 2.434 304 N HA 0.521 5.261 4.740 -0.000 0.000 0.272 304 N C -0.615 174.976 175.510 0.135 0.000 1.040 304 N CA -0.452 52.694 53.050 0.159 0.000 0.956 304 N CB 1.430 39.987 38.487 0.118 0.000 1.108 304 N HN 0.209 nan 8.380 nan 0.000 0.481 305 V N 0.000 119.965 119.914 0.085 0.000 2.409 305 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 305 V CA 0.000 62.329 62.300 0.049 0.000 1.235 305 V CB 0.000 31.832 31.823 0.015 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556