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 3km0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AXXXXXXGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 R N -0.751 119.748 120.500 -0.001 0.000 2.817 2 R HA 0.628 4.973 4.340 0.008 0.000 0.268 2 R C -1.085 175.221 176.300 0.011 0.000 1.027 2 R CA -0.726 55.361 56.100 -0.023 0.000 0.928 2 R CB 1.271 31.564 30.300 -0.012 0.000 1.228 2 R HN 0.137 nan 8.270 nan 0.000 0.469 3 T N 1.519 116.071 114.554 -0.002 0.000 2.729 3 T HA 0.207 4.562 4.350 0.008 0.000 0.296 3 T C -0.142 174.678 174.700 0.200 0.000 0.928 3 T CA -0.326 61.843 62.100 0.115 0.000 1.045 3 T CB 0.824 69.791 68.868 0.166 0.000 0.902 3 T HN 0.103 nan 8.240 nan 0.000 0.500 4 V N 5.589 125.608 119.914 0.175 0.000 2.385 4 V HA 0.338 4.463 4.120 0.008 0.000 0.269 4 V C 0.099 176.307 176.094 0.190 0.000 1.043 4 V CA -0.428 61.993 62.300 0.203 0.000 0.906 4 V CB 1.065 33.012 31.823 0.206 0.000 0.995 4 V HN 0.673 nan 8.190 nan 0.000 0.467 5 V N 6.538 126.567 119.914 0.191 0.000 2.628 5 V HA 0.603 4.728 4.120 0.008 0.000 0.306 5 V C -0.423 175.730 176.094 0.098 0.000 1.045 5 V CA -0.765 61.595 62.300 0.099 0.000 0.905 5 V CB 2.059 33.887 31.823 0.009 0.000 0.997 5 V HN 0.703 nan 8.190 nan 0.000 0.436 6 L N 5.239 126.458 121.223 -0.006 0.000 2.439 6 L HA 0.692 5.037 4.340 0.008 0.000 0.270 6 L C -1.368 175.427 176.870 -0.126 0.000 0.972 6 L CA -0.214 54.600 54.840 -0.043 0.000 0.836 6 L CB 1.395 43.368 42.059 -0.143 0.000 1.255 6 L HN 0.617 nan 8.230 nan 0.000 0.404 7 I N 3.675 124.183 120.570 -0.103 0.000 2.406 7 I HA 0.411 4.586 4.170 0.008 0.000 0.290 7 I C 0.321 176.373 176.117 -0.108 0.000 0.999 7 I CA -0.525 60.697 61.300 -0.129 0.000 1.124 7 I CB 2.147 40.051 38.000 -0.159 0.000 1.289 7 I HN 0.579 nan 8.210 nan 0.000 0.441 8 T N 1.460 115.952 114.554 -0.103 0.000 2.909 8 T HA 0.564 4.919 4.350 0.008 0.000 0.286 8 T C 0.751 175.417 174.700 -0.058 0.000 1.002 8 T CA -0.104 61.956 62.100 -0.067 0.000 1.074 8 T CB 1.499 70.336 68.868 -0.051 0.000 0.984 8 T HN 1.166 nan 8.240 nan 0.000 0.495 9 G N 0.988 109.765 108.800 -0.038 0.000 2.370 9 G HA2 -0.196 3.768 3.960 0.008 0.000 0.295 9 G HA3 -0.196 3.768 3.960 0.008 0.000 0.295 9 G C 0.363 175.227 174.900 -0.060 0.000 1.045 9 G CA -0.211 44.869 45.100 -0.033 0.000 1.199 9 G HN 1.086 nan 8.290 nan 0.000 0.513 10 C N 0.876 120.133 119.300 -0.071 0.000 2.688 10 C HA 0.378 4.843 4.460 0.008 0.000 0.297 10 C C 2.486 177.411 174.990 -0.108 0.000 1.308 10 C CA 0.427 59.379 59.018 -0.110 0.000 1.726 10 C CB -0.894 26.758 27.740 -0.146 0.000 1.982 10 C HN 0.974 nan 8.230 nan 0.000 0.604 11 S N 1.099 116.760 115.700 -0.065 0.000 2.414 11 S HA 0.016 4.490 4.470 0.008 0.000 0.227 11 S C 0.764 175.326 174.600 -0.064 0.000 1.022 11 S CA 0.868 59.035 58.200 -0.054 0.000 0.958 11 S CB -0.162 63.028 63.200 -0.018 0.000 0.797 11 S HN 0.686 nan 8.310 nan 0.000 0.493 12 S N -1.100 114.568 115.700 -0.054 0.000 2.651 12 S HA 0.747 5.222 4.470 0.008 0.000 0.279 12 S C 0.559 175.152 174.600 -0.012 0.000 1.148 12 S CA -0.365 57.811 58.200 -0.040 0.000 0.837 12 S CB 0.885 64.084 63.200 -0.003 0.000 1.138 12 S HN 1.519 nan 8.310 nan 0.000 0.478 13 G N 1.250 110.087 108.800 0.062 0.000 2.582 13 G HA2 -0.277 3.688 3.960 0.008 0.000 0.288 13 G HA3 -0.277 3.688 3.960 0.008 0.000 0.288 13 G C 0.697 175.698 174.900 0.169 0.000 1.247 13 G CA 0.329 45.525 45.100 0.161 0.000 0.972 13 G HN 1.205 nan 8.290 nan 0.000 0.557 14 I N 1.714 122.336 120.570 0.086 0.000 2.248 14 I HA -0.155 4.019 4.170 0.008 0.000 0.248 14 I C 3.066 179.100 176.117 -0.138 0.000 1.107 14 I CA 2.017 63.315 61.300 -0.003 0.000 1.373 14 I CB -0.832 37.156 38.000 -0.021 0.000 1.055 14 I HN 0.666 nan 8.210 nan 0.000 0.418 15 G N 1.026 109.745 108.800 -0.135 0.000 2.453 15 G HA2 -0.256 3.708 3.960 0.008 0.000 0.215 15 G HA3 -0.256 3.708 3.960 0.008 0.000 0.215 15 G C 1.707 176.490 174.900 -0.195 0.000 1.201 15 G CA 0.686 45.671 45.100 -0.191 0.000 0.784 15 G HN 0.296 nan 8.290 nan 0.000 0.545 16 L N -0.364 120.755 121.223 -0.173 0.000 1.963 16 L HA -0.228 4.117 4.340 0.008 0.000 0.220 16 L C 2.889 179.597 176.870 -0.271 0.000 1.076 16 L CA 2.076 56.759 54.840 -0.262 0.000 0.772 16 L CB -0.358 41.486 42.059 -0.358 0.000 0.892 16 L HN 0.310 nan 8.230 nan 0.000 0.435 17 H N -1.281 117.704 119.070 -0.141 0.000 2.423 17 H HA -0.143 4.417 4.556 0.008 0.000 0.297 17 H C 2.084 177.308 175.328 -0.174 0.000 1.075 17 H CA 1.598 57.569 56.048 -0.128 0.000 1.342 17 H CB 0.021 29.730 29.762 -0.089 0.000 1.395 17 H HN 0.290 nan 8.280 nan 0.000 0.530 18 L N 1.137 122.277 121.223 -0.138 0.000 2.046 18 L HA -0.078 4.267 4.340 0.008 0.000 0.208 18 L C 2.585 179.315 176.870 -0.235 0.000 1.077 18 L CA 1.692 56.382 54.840 -0.250 0.000 0.747 18 L CB -0.895 40.887 42.059 -0.462 0.000 0.896 18 L HN 0.148 nan 8.230 nan 0.000 0.432 19 A N -0.570 122.109 122.820 -0.235 0.000 1.851 19 A HA -0.219 4.105 4.320 0.008 0.000 0.216 19 A C 2.325 179.783 177.584 -0.210 0.000 1.195 19 A CA 2.956 54.853 52.037 -0.233 0.000 0.622 19 A CB -1.516 17.330 19.000 -0.256 0.000 0.831 19 A HN 0.517 nan 8.150 nan 0.000 0.444 20 V N -1.407 118.384 119.914 -0.206 0.000 2.490 20 V HA -0.210 3.915 4.120 0.008 0.000 0.250 20 V C 2.344 178.376 176.094 -0.102 0.000 1.061 20 V CA 2.605 64.808 62.300 -0.163 0.000 1.064 20 V CB -1.090 30.636 31.823 -0.162 0.000 0.670 20 V HN 0.538 nan 8.190 nan 0.000 0.461 21 R N 0.301 120.742 120.500 -0.098 0.000 2.193 21 R HA 0.080 4.424 4.340 0.008 0.000 0.229 21 R C 1.882 178.141 176.300 -0.068 0.000 1.110 21 R CA 1.805 57.866 56.100 -0.065 0.000 0.988 21 R CB -0.515 29.746 30.300 -0.065 0.000 0.871 21 R HN 0.630 nan 8.270 nan 0.000 0.458 22 L N -1.391 119.760 121.223 -0.121 0.000 2.362 22 L HA 0.310 4.655 4.340 0.008 0.000 0.204 22 L C 2.270 179.189 176.870 0.083 0.000 1.060 22 L CA 0.631 55.371 54.840 -0.166 0.000 0.827 22 L CB -0.411 41.394 42.059 -0.425 0.000 1.027 22 L HN 0.263 nan 8.230 nan 0.000 0.474 23 A N 0.436 123.259 122.820 0.005 0.000 1.902 23 A HA -0.207 4.118 4.320 0.008 0.000 0.217 23 A C 2.303 179.910 177.584 0.039 0.000 1.181 23 A CA 2.056 54.105 52.037 0.020 0.000 0.623 23 A CB -0.606 18.350 19.000 -0.073 0.000 0.818 23 A HN 0.482 nan 8.150 nan 0.000 0.443 24 S N -0.352 115.360 115.700 0.020 0.000 2.650 24 S HA 0.079 4.554 4.470 0.008 0.000 0.219 24 S C 0.283 174.921 174.600 0.064 0.000 0.960 24 S CA 0.244 58.463 58.200 0.031 0.000 0.925 24 S CB -0.684 62.522 63.200 0.011 0.000 0.775 24 S HN 0.463 nan 8.310 nan 0.000 0.525 25 D N 3.325 123.803 120.400 0.131 0.000 2.571 25 D HA 0.077 4.722 4.640 0.008 0.000 0.231 25 D C -1.596 174.750 176.300 0.076 0.000 1.133 25 D CA -1.107 52.986 54.000 0.156 0.000 0.862 25 D CB 0.908 41.908 40.800 0.334 0.000 1.179 25 D HN 0.111 nan 8.370 nan 0.000 0.474 26 P HA -0.024 nan 4.420 nan 0.000 0.245 26 P C 0.816 178.114 177.300 -0.004 0.000 1.212 26 P CA 0.378 63.490 63.100 0.020 0.000 0.774 26 P CB 0.038 31.749 31.700 0.019 0.000 0.999 27 S N -0.584 115.104 115.700 -0.019 0.000 2.461 27 S HA -0.146 4.328 4.470 0.008 0.000 0.228 27 S C 1.429 175.962 174.600 -0.111 0.000 1.005 27 S CA 0.444 58.594 58.200 -0.083 0.000 0.942 27 S CB -0.983 62.118 63.200 -0.165 0.000 0.776 27 S HN 0.083 nan 8.310 nan 0.000 0.514 28 Q N 0.282 120.031 119.800 -0.085 0.000 2.377 28 Q HA -0.222 4.122 4.340 0.008 0.000 0.234 28 Q C 1.350 177.253 176.000 -0.163 0.000 0.847 28 Q CA 0.849 56.603 55.803 -0.081 0.000 1.280 28 Q CB -2.283 26.427 28.738 -0.045 0.000 1.717 28 Q HN 0.936 nan 8.270 nan 0.000 0.579 29 S N -0.946 114.548 115.700 -0.342 0.000 2.442 29 S HA -0.077 4.398 4.470 0.008 0.000 0.236 29 S C 0.353 174.646 174.600 -0.511 0.000 1.007 29 S CA 0.591 58.486 58.200 -0.507 0.000 0.965 29 S CB -0.038 62.790 63.200 -0.620 0.000 0.773 29 S HN 0.316 nan 8.310 nan 0.000 0.504 30 F N 2.291 122.234 119.950 -0.012 0.000 2.405 30 F HA 0.630 5.162 4.527 0.007 0.000 0.355 30 F C 0.179 175.962 175.800 -0.028 0.000 1.121 30 F CA -1.361 56.630 58.000 -0.015 0.000 1.112 30 F CB 1.139 40.124 39.000 -0.024 0.000 1.126 30 F HN -0.066 nan 8.300 nan 0.000 0.481 31 K N 2.981 123.475 120.400 0.156 0.000 2.240 31 K HA 0.666 4.991 4.320 0.008 0.000 0.271 31 K C -1.697 174.931 176.600 0.046 0.000 1.018 31 K CA -0.328 55.986 56.287 0.046 0.000 0.874 31 K CB 1.145 33.666 32.500 0.035 0.000 1.098 31 K HN 0.475 nan 8.250 nan 0.000 0.458 32 V N 6.048 125.915 119.914 -0.078 0.000 2.444 32 V HA 0.366 4.491 4.120 0.008 0.000 0.294 32 V C -1.247 174.751 176.094 -0.160 0.000 1.022 32 V CA -0.747 61.518 62.300 -0.058 0.000 0.850 32 V CB 1.006 32.769 31.823 -0.100 0.000 0.992 32 V HN 0.677 nan 8.190 nan 0.000 0.426 33 Y N 3.018 123.296 120.300 -0.037 0.000 2.369 33 Y HA 0.692 5.247 4.550 0.009 0.000 0.337 33 Y C 0.526 176.381 175.900 -0.075 0.000 0.961 33 Y CA -0.478 57.604 58.100 -0.031 0.000 1.186 33 Y CB 1.735 40.197 38.460 0.003 0.000 1.139 33 Y HN 0.701 nan 8.280 nan 0.000 0.494 34 A N 2.829 125.658 122.820 0.016 0.000 2.288 34 A HA 0.673 4.998 4.320 0.008 0.000 0.320 34 A C 0.046 177.629 177.584 -0.002 0.000 1.217 34 A CA -0.499 51.503 52.037 -0.059 0.000 0.840 34 A CB 0.372 19.265 19.000 -0.178 0.000 1.179 34 A HN 0.663 nan 8.150 nan 0.000 0.504 35 T N 0.078 114.628 114.554 -0.006 0.000 2.932 35 T HA 0.783 5.138 4.350 0.008 0.000 0.289 35 T C -0.832 173.866 174.700 -0.004 0.000 1.039 35 T CA -0.622 61.489 62.100 0.018 0.000 1.024 35 T CB 0.892 69.775 68.868 0.025 0.000 1.090 35 T HN 0.445 nan 8.240 nan 0.000 0.496 36 L N 2.228 123.461 121.223 0.018 0.000 2.505 36 L HA 0.566 4.910 4.340 0.008 0.000 0.266 36 L C 1.427 178.312 176.870 0.025 0.000 0.954 36 L CA -0.855 53.994 54.840 0.014 0.000 0.852 36 L CB 1.952 44.023 42.059 0.021 0.000 1.282 36 L HN 0.855 nan 8.230 nan 0.000 0.403 37 R N 1.237 121.749 120.500 0.020 0.000 2.227 37 R HA -0.230 4.115 4.340 0.008 0.000 0.246 37 R C -0.600 175.718 176.300 0.029 0.000 1.119 37 R CA 2.481 58.596 56.100 0.024 0.000 0.930 37 R CB 0.044 30.357 30.300 0.022 0.000 0.912 37 R HN 0.763 nan 8.270 nan 0.000 0.435 38 D N -1.198 119.220 120.400 0.030 0.000 2.336 38 D HA 0.170 4.815 4.640 0.008 0.000 0.248 38 D C 0.082 176.406 176.300 0.040 0.000 1.326 38 D CA -0.247 53.772 54.000 0.032 0.000 0.973 38 D CB 1.553 42.369 40.800 0.026 0.000 1.255 38 D HN 0.091 nan 8.370 nan 0.000 0.558 39 L N 1.030 122.282 121.223 0.049 0.000 2.353 39 L HA -0.070 4.275 4.340 0.008 0.000 0.220 39 L C 1.950 178.858 176.870 0.063 0.000 1.133 39 L CA 1.049 55.929 54.840 0.067 0.000 0.798 39 L CB -0.569 41.540 42.059 0.082 0.000 0.922 39 L HN 0.195 nan 8.230 nan 0.000 0.445 40 K N 0.016 120.443 120.400 0.044 0.000 2.442 40 K HA -0.111 4.214 4.320 0.008 0.000 0.199 40 K C 1.617 178.242 176.600 0.041 0.000 1.044 40 K CA 1.536 57.845 56.287 0.037 0.000 0.941 40 K CB -0.316 32.200 32.500 0.026 0.000 0.759 40 K HN 0.582 nan 8.250 nan 0.000 0.472 41 T N -2.177 112.404 114.554 0.044 0.000 3.145 41 T HA 0.006 4.361 4.350 0.008 0.000 0.255 41 T C 1.282 176.012 174.700 0.050 0.000 1.039 41 T CA -0.403 61.720 62.100 0.038 0.000 0.928 41 T CB 0.224 69.107 68.868 0.025 0.000 1.029 41 T HN 0.256 nan 8.240 nan 0.000 0.554 42 Q N 0.826 120.679 119.800 0.088 0.000 2.482 42 Q HA 0.189 4.534 4.340 0.008 0.000 0.209 42 Q C 2.007 178.128 176.000 0.203 0.000 0.961 42 Q CA 0.652 56.543 55.803 0.147 0.000 0.945 42 Q CB -0.664 28.224 28.738 0.249 0.000 1.012 42 Q HN 0.493 nan 8.270 nan 0.000 0.515 43 G N 2.472 111.352 108.800 0.132 0.000 2.514 43 G HA2 -0.311 3.654 3.960 0.008 0.000 0.217 43 G HA3 -0.311 3.654 3.960 0.008 0.000 0.217 43 G C 1.553 176.513 174.900 0.100 0.000 1.198 43 G CA 0.893 46.066 45.100 0.121 0.000 0.780 43 G HN 0.332 nan 8.290 nan 0.000 0.565 44 R N 0.072 120.596 120.500 0.040 0.000 2.083 44 R HA 0.010 4.354 4.340 0.008 0.000 0.237 44 R C 2.567 178.836 176.300 -0.052 0.000 1.137 44 R CA 0.936 57.032 56.100 -0.006 0.000 0.951 44 R CB -1.166 29.113 30.300 -0.034 0.000 0.851 44 R HN 0.364 nan 8.270 nan 0.000 0.434 45 L N -0.224 120.944 121.223 -0.092 0.000 2.064 45 L HA -0.246 4.099 4.340 0.008 0.000 0.216 45 L C 1.896 178.627 176.870 -0.232 0.000 1.077 45 L CA 2.038 56.742 54.840 -0.228 0.000 0.766 45 L CB -0.222 41.643 42.059 -0.324 0.000 0.890 45 L HN 0.303 nan 8.230 nan 0.000 0.435 46 W N -1.140 120.128 121.300 -0.054 0.000 2.630 46 W HA -0.029 4.636 4.660 0.008 0.000 0.271 46 W C 2.546 179.042 176.519 -0.039 0.000 1.244 46 W CA -0.373 56.946 57.345 -0.043 0.000 1.353 46 W CB 0.047 29.487 29.460 -0.034 0.000 1.080 46 W HN 0.005 nan 8.180 nan 0.000 0.594 47 E N 0.825 121.112 120.200 0.144 0.000 2.058 47 E HA -0.214 4.140 4.350 0.008 0.000 0.194 47 E C 2.206 178.825 176.600 0.032 0.000 0.997 47 E CA 1.745 58.188 56.400 0.072 0.000 0.801 47 E CB -0.881 28.843 29.700 0.040 0.000 0.746 47 E HN 0.179 nan 8.360 nan 0.000 0.450 48 A N 1.202 124.011 122.820 -0.017 0.000 1.865 48 A HA -0.193 4.132 4.320 0.008 0.000 0.217 48 A C 2.445 180.002 177.584 -0.045 0.000 1.191 48 A CA 2.834 54.838 52.037 -0.055 0.000 0.623 48 A CB -0.949 17.964 19.000 -0.146 0.000 0.826 48 A HN 0.309 nan 8.150 nan 0.000 0.444 49 A N -0.624 122.157 122.820 -0.065 0.000 1.865 49 A HA -0.201 4.124 4.320 0.008 0.000 0.217 49 A C 2.243 179.853 177.584 0.043 0.000 1.191 49 A CA 1.935 53.944 52.037 -0.047 0.000 0.623 49 A CB -0.637 18.277 19.000 -0.142 0.000 0.826 49 A HN 0.567 nan 8.150 nan 0.000 0.444 50 R N -0.580 119.983 120.500 0.106 0.000 2.154 50 R HA -0.249 4.096 4.340 0.008 0.000 0.236 50 R C 2.376 178.704 176.300 0.048 0.000 1.121 50 R CA 2.107 58.260 56.100 0.089 0.000 0.915 50 R CB -0.715 29.642 30.300 0.095 0.000 0.856 50 R HN 0.466 nan 8.270 nan 0.000 0.431 51 A N 0.585 123.426 122.820 0.036 0.000 1.957 51 A HA -0.244 4.081 4.320 0.008 0.000 0.224 51 A C 1.950 179.545 177.584 0.018 0.000 1.287 51 A CA 1.944 53.995 52.037 0.022 0.000 0.682 51 A CB -0.693 18.316 19.000 0.016 0.000 0.833 51 A HN 0.367 nan 8.150 nan 0.000 0.482 52 L N -2.269 118.962 121.223 0.013 0.000 2.591 52 L HA 0.398 4.742 4.340 0.008 0.000 0.228 52 L C 1.626 178.504 176.870 0.014 0.000 1.133 52 L CA 0.974 55.820 54.840 0.009 0.000 0.880 52 L CB -0.716 41.341 42.059 -0.004 0.000 1.033 52 L HN 1.066 nan 8.230 nan 0.000 0.450 53 A N -2.161 120.672 122.820 0.022 0.000 2.996 53 A HA -0.226 4.099 4.320 0.008 0.000 0.257 53 A C 0.848 178.448 177.584 0.027 0.000 1.394 53 A CA 0.415 52.468 52.037 0.026 0.000 0.820 53 A CB -2.789 16.223 19.000 0.020 0.000 1.054 53 A HN 0.269 nan 8.150 nan 0.000 0.619 54 C N 2.361 121.678 119.300 0.028 0.000 2.616 54 C HA 0.400 4.865 4.460 0.008 0.000 0.402 54 C C -0.836 174.179 174.990 0.042 0.000 1.436 54 C CA -0.003 59.030 59.018 0.025 0.000 1.521 54 C CB -0.705 27.037 27.740 0.004 0.000 2.413 54 C HN 0.635 nan 8.230 nan 0.000 0.617 55 P HA 0.185 nan 4.420 nan 0.000 0.268 55 P C -2.602 174.721 177.300 0.038 0.000 1.205 55 P CA -0.977 62.140 63.100 0.029 0.000 0.771 55 P CB -0.058 31.652 31.700 0.017 0.000 0.858 56 P HA 0.195 nan 4.420 nan 0.000 0.278 56 P C 1.003 178.325 177.300 0.036 0.000 1.238 56 P CA 0.705 63.837 63.100 0.054 0.000 0.794 56 P CB 0.403 32.129 31.700 0.042 0.000 0.955 57 G N 1.605 110.431 108.800 0.044 0.000 2.225 57 G HA2 -0.308 3.657 3.960 0.008 0.000 0.254 57 G HA3 -0.308 3.657 3.960 0.008 0.000 0.254 57 G C 1.174 176.065 174.900 -0.015 0.000 0.988 57 G CA 0.659 45.766 45.100 0.012 0.000 0.625 57 G HN 0.626 nan 8.290 nan 0.000 0.527 58 S N -1.121 114.580 115.700 0.002 0.000 2.527 58 S HA 0.565 5.040 4.470 0.008 0.000 0.222 58 S C 0.605 175.164 174.600 -0.068 0.000 0.985 58 S CA 1.169 59.357 58.200 -0.021 0.000 0.921 58 S CB 0.338 63.540 63.200 0.004 0.000 0.772 58 S HN 1.436 nan 8.310 nan 0.000 0.529 59 L N 1.343 122.522 121.223 -0.073 0.000 2.455 59 L HA 0.652 4.997 4.340 0.008 0.000 0.264 59 L C -1.688 175.134 176.870 -0.080 0.000 0.968 59 L CA -0.224 54.513 54.840 -0.173 0.000 0.827 59 L CB 2.066 43.936 42.059 -0.314 0.000 1.317 59 L HN 0.055 nan 8.230 nan 0.000 0.407 60 E N 2.351 122.455 120.200 -0.160 0.000 2.340 60 E HA 0.555 4.909 4.350 0.008 0.000 0.273 60 E C -1.172 175.477 176.600 0.082 0.000 0.891 60 E CA -0.662 55.753 56.400 0.026 0.000 0.757 60 E CB 2.208 31.813 29.700 -0.159 0.000 1.231 60 E HN 0.654 nan 8.360 nan 0.000 0.439 61 T N -0.296 114.417 114.554 0.265 0.000 2.895 61 T HA 0.769 5.124 4.350 0.008 0.000 0.283 61 T C 0.083 174.902 174.700 0.199 0.000 1.014 61 T CA -0.780 61.440 62.100 0.201 0.000 1.037 61 T CB 1.075 70.117 68.868 0.290 0.000 1.006 61 T HN 0.265 nan 8.240 nan 0.000 0.468 62 L N 1.112 122.430 121.223 0.158 0.000 2.393 62 L HA 0.493 4.837 4.340 0.008 0.000 0.260 62 L C -0.360 176.573 176.870 0.105 0.000 1.002 62 L CA -1.112 53.818 54.840 0.150 0.000 0.818 62 L CB 2.592 44.756 42.059 0.175 0.000 1.369 62 L HN 0.653 nan 8.230 nan 0.000 0.412 63 Q N 2.301 122.154 119.800 0.089 0.000 2.259 63 Q HA 0.612 4.956 4.340 0.008 0.000 0.246 63 Q C -1.458 174.580 176.000 0.064 0.000 0.920 63 Q CA -0.253 55.591 55.803 0.067 0.000 0.895 63 Q CB 1.994 30.767 28.738 0.057 0.000 1.220 63 Q HN 0.568 nan 8.270 nan 0.000 0.439 64 L N 2.991 124.245 121.223 0.052 0.000 2.705 64 L HA 0.282 4.627 4.340 0.008 0.000 0.260 64 L C -1.928 174.967 176.870 0.041 0.000 0.921 64 L CA -0.391 54.481 54.840 0.053 0.000 0.948 64 L CB 2.029 44.122 42.059 0.057 0.000 1.427 64 L HN 0.527 nan 8.230 nan 0.000 0.432 65 D N 3.444 123.868 120.400 0.041 0.000 2.481 65 D HA 0.260 4.905 4.640 0.008 0.000 0.246 65 D C 0.966 177.289 176.300 0.038 0.000 1.109 65 D CA -0.344 53.677 54.000 0.035 0.000 0.845 65 D CB 2.210 43.029 40.800 0.031 0.000 1.160 65 D HN 0.373 nan 8.370 nan 0.000 0.534 66 V N 3.327 123.262 119.914 0.036 0.000 2.568 66 V HA -0.191 3.933 4.120 0.008 0.000 0.253 66 V C 1.858 177.973 176.094 0.034 0.000 1.072 66 V CA 1.195 63.518 62.300 0.038 0.000 1.084 66 V CB -0.800 31.041 31.823 0.031 0.000 0.676 66 V HN 0.460 nan 8.190 nan 0.000 0.469 67 R N 0.988 121.505 120.500 0.030 0.000 2.285 67 R HA 0.087 4.431 4.340 0.008 0.000 0.213 67 R C 0.335 176.649 176.300 0.024 0.000 1.068 67 R CA 0.947 57.063 56.100 0.026 0.000 1.004 67 R CB -0.236 30.078 30.300 0.024 0.000 0.873 67 R HN 0.565 nan 8.270 nan 0.000 0.467 68 D N -0.747 119.669 120.400 0.027 0.000 2.593 68 D HA 0.164 4.808 4.640 0.008 0.000 0.251 68 D C 0.304 176.620 176.300 0.026 0.000 1.140 68 D CA -0.383 53.632 54.000 0.024 0.000 0.855 68 D CB 1.710 42.524 40.800 0.023 0.000 1.267 68 D HN -0.198 nan 8.370 nan 0.000 0.532 69 S N 3.184 118.895 115.700 0.018 0.000 2.370 69 S HA -0.175 4.299 4.470 0.008 0.000 0.226 69 S C 1.706 176.309 174.600 0.006 0.000 1.033 69 S CA 0.898 59.105 58.200 0.012 0.000 1.011 69 S CB 0.005 63.206 63.200 0.003 0.000 0.852 69 S HN 0.540 nan 8.310 nan 0.000 0.457 70 K N 1.017 121.420 120.400 0.005 0.000 2.059 70 K HA -0.122 4.203 4.320 0.008 0.000 0.212 70 K C 2.597 179.203 176.600 0.010 0.000 1.050 70 K CA 1.541 57.830 56.287 0.003 0.000 0.927 70 K CB -0.338 32.165 32.500 0.005 0.000 0.714 70 K HN 0.270 nan 8.250 nan 0.000 0.447 71 S N 0.184 115.898 115.700 0.023 0.000 2.357 71 S HA -0.085 4.390 4.470 0.008 0.000 0.221 71 S C 1.974 176.603 174.600 0.049 0.000 1.031 71 S CA 0.934 59.155 58.200 0.035 0.000 0.982 71 S CB -0.062 63.161 63.200 0.038 0.000 0.853 71 S HN 0.085 nan 8.310 nan 0.000 0.458 72 V N 2.180 122.129 119.914 0.057 0.000 2.332 72 V HA -0.163 3.962 4.120 0.008 0.000 0.248 72 V C 2.734 178.847 176.094 0.032 0.000 1.055 72 V CA 1.834 64.193 62.300 0.099 0.000 1.038 72 V CB -1.270 30.624 31.823 0.118 0.000 0.651 72 V HN 0.578 nan 8.190 nan 0.000 0.450 73 A N -0.174 122.632 122.820 -0.024 0.000 1.968 73 A HA 0.037 4.362 4.320 0.008 0.000 0.217 73 A C 2.386 179.936 177.584 -0.056 0.000 1.169 73 A CA 1.704 53.691 52.037 -0.083 0.000 0.638 73 A CB -0.598 18.360 19.000 -0.071 0.000 0.812 73 A HN 0.553 nan 8.150 nan 0.000 0.446 74 A N -0.172 122.640 122.820 -0.013 0.000 1.930 74 A HA 0.247 4.572 4.320 0.008 0.000 0.217 74 A C 2.422 180.017 177.584 0.018 0.000 1.175 74 A CA 1.750 53.787 52.037 0.001 0.000 0.627 74 A CB -0.781 18.227 19.000 0.013 0.000 0.815 74 A HN 0.932 nan 8.150 nan 0.000 0.443 75 A N -0.234 122.615 122.820 0.047 0.000 1.929 75 A HA -0.053 4.272 4.320 0.008 0.000 0.216 75 A C 2.132 179.746 177.584 0.049 0.000 1.176 75 A CA 1.845 53.924 52.037 0.070 0.000 0.628 75 A CB -0.415 18.658 19.000 0.123 0.000 0.816 75 A HN 0.419 nan 8.150 nan 0.000 0.444 76 R N 1.177 121.693 120.500 0.027 0.000 2.097 76 R HA -0.216 4.129 4.340 0.008 0.000 0.236 76 R C 2.126 178.366 176.300 -0.100 0.000 1.135 76 R CA 2.362 58.390 56.100 -0.121 0.000 0.934 76 R CB -0.847 29.208 30.300 -0.409 0.000 0.846 76 R HN 0.721 nan 8.270 nan 0.000 0.431 77 E N -0.370 119.781 120.200 -0.081 0.000 2.219 77 E HA -0.260 4.095 4.350 0.008 0.000 0.198 77 E C 1.260 177.840 176.600 -0.034 0.000 0.998 77 E CA 1.424 57.791 56.400 -0.054 0.000 0.818 77 E CB -0.105 29.574 29.700 -0.035 0.000 0.741 77 E HN 0.118 nan 8.360 nan 0.000 0.477 78 R N 0.127 120.608 120.500 -0.032 0.000 2.317 78 R HA 0.174 4.518 4.340 0.008 0.000 0.208 78 R C 0.172 176.441 176.300 -0.053 0.000 0.914 78 R CA 0.098 56.201 56.100 0.005 0.000 1.060 78 R CB 0.578 30.911 30.300 0.054 0.000 1.015 78 R HN -0.017 nan 8.270 nan 0.000 0.498 79 V N 1.780 121.584 119.914 -0.184 0.000 2.055 79 V HA -0.016 4.108 4.120 0.008 0.000 0.248 79 V C 1.197 177.254 176.094 -0.062 0.000 1.476 79 V CA 0.323 62.443 62.300 -0.301 0.000 1.417 79 V CB -0.638 30.933 31.823 -0.420 0.000 1.465 79 V HN 0.422 nan 8.190 nan 0.000 0.502 80 T N 3.284 117.866 114.554 0.046 0.000 2.409 80 T HA -0.416 3.938 4.350 0.008 0.000 0.197 80 T C 1.546 176.297 174.700 0.086 0.000 1.524 80 T CA 2.834 64.998 62.100 0.106 0.000 0.983 80 T CB -0.268 68.719 68.868 0.198 0.000 0.774 80 T HN 0.717 nan 8.240 nan 0.000 0.477 81 E N 0.468 120.735 120.200 0.111 0.000 2.478 81 E HA 0.308 4.663 4.350 0.008 0.000 0.198 81 E C 1.724 178.358 176.600 0.056 0.000 1.046 81 E CA 0.685 57.142 56.400 0.095 0.000 0.870 81 E CB -0.553 29.229 29.700 0.136 0.000 0.818 81 E HN 0.741 nan 8.360 nan 0.000 0.527 82 G N 1.282 110.100 108.800 0.030 0.000 2.302 82 G HA2 -0.409 3.555 3.960 0.008 0.000 0.263 82 G HA3 -0.409 3.555 3.960 0.008 0.000 0.263 82 G C 0.404 175.315 174.900 0.019 0.000 0.995 82 G CA 0.922 46.030 45.100 0.014 0.000 0.622 82 G HN 0.409 nan 8.290 nan 0.000 0.538 83 R N -0.918 119.606 120.500 0.039 0.000 2.854 83 R HA 0.769 5.114 4.340 0.008 0.000 0.271 83 R C -1.014 175.330 176.300 0.073 0.000 0.994 83 R CA -0.913 55.220 56.100 0.054 0.000 0.945 83 R CB 2.050 32.386 30.300 0.060 0.000 1.194 83 R HN 0.203 nan 8.270 nan 0.000 0.476 84 V N 2.136 122.108 119.914 0.098 0.000 2.427 84 V HA 0.157 4.282 4.120 0.008 0.000 0.286 84 V C 0.007 176.157 176.094 0.094 0.000 1.034 84 V CA -0.433 61.928 62.300 0.102 0.000 0.893 84 V CB 1.597 33.490 31.823 0.116 0.000 0.982 84 V HN 0.893 nan 8.190 nan 0.000 0.452 85 D N 2.276 122.733 120.400 0.096 0.000 2.468 85 D HA 0.074 4.719 4.640 0.008 0.000 0.243 85 D C 0.427 176.779 176.300 0.085 0.000 0.994 85 D CA 0.888 54.946 54.000 0.096 0.000 0.932 85 D CB 0.579 41.444 40.800 0.108 0.000 1.078 85 D HN 0.368 nan 8.370 nan 0.000 0.473 86 V N 2.121 122.082 119.914 0.079 0.000 2.509 86 V HA 0.287 4.411 4.120 0.008 0.000 0.284 86 V C -0.159 175.927 176.094 -0.013 0.000 1.047 86 V CA -0.646 61.676 62.300 0.037 0.000 0.952 86 V CB 1.789 33.627 31.823 0.025 0.000 0.988 86 V HN 0.047 nan 8.190 nan 0.000 0.469 87 L N 6.230 127.426 121.223 -0.045 0.000 2.342 87 L HA 0.596 4.940 4.340 0.008 0.000 0.276 87 L C -0.554 176.257 176.870 -0.098 0.000 0.997 87 L CA -0.008 54.753 54.840 -0.133 0.000 0.838 87 L CB 1.633 43.556 42.059 -0.227 0.000 1.224 87 L HN 0.466 nan 8.230 nan 0.000 0.416 88 V N 4.385 124.238 119.914 -0.101 0.000 2.334 88 V HA 0.223 4.348 4.120 0.008 0.000 0.267 88 V C -0.087 175.966 176.094 -0.068 0.000 1.040 88 V CA -0.521 61.752 62.300 -0.046 0.000 0.866 88 V CB 0.736 32.521 31.823 -0.064 0.000 1.019 88 V HN 0.841 nan 8.190 nan 0.000 0.468 89 C N 4.979 124.260 119.300 -0.031 0.000 2.252 89 C HA 0.262 4.727 4.460 0.008 0.000 0.342 89 C C 1.561 176.565 174.990 0.024 0.000 1.110 89 C CA -0.326 58.678 59.018 -0.024 0.000 1.581 89 C CB -1.330 26.399 27.740 -0.018 0.000 2.087 89 C HN 1.000 nan 8.230 nan 0.000 0.500 90 N N 1.877 120.579 118.700 0.003 0.000 2.503 90 N HA 0.142 4.887 4.740 0.008 0.000 0.210 90 N C 0.890 176.411 175.510 0.018 0.000 1.077 90 N CA 0.371 53.432 53.050 0.019 0.000 0.855 90 N CB 0.002 38.459 38.487 -0.050 0.000 1.323 90 N HN 0.668 nan 8.380 nan 0.000 0.452 91 A N -0.268 122.554 122.820 0.003 0.000 2.586 91 A HA 0.492 4.817 4.320 0.008 0.000 0.231 91 A C 0.617 178.226 177.584 0.042 0.000 1.055 91 A CA 0.818 52.867 52.037 0.019 0.000 0.756 91 A CB -0.595 18.414 19.000 0.014 0.000 0.988 91 A HN 0.533 nan 8.150 nan 0.000 0.509 92 G N -0.131 108.705 108.800 0.059 0.000 2.556 92 G HA2 0.554 4.519 3.960 0.008 0.000 0.294 92 G HA3 0.554 4.519 3.960 0.008 0.000 0.294 92 G C -1.197 173.768 174.900 0.107 0.000 1.516 92 G CA -0.607 44.548 45.100 0.091 0.000 0.824 92 G HN 1.083 nan 8.290 nan 0.000 0.535 93 L N -0.044 121.263 121.223 0.140 0.000 2.283 93 L HA 0.984 5.329 4.340 0.008 0.000 0.259 93 L C 0.747 177.755 176.870 0.230 0.000 1.027 93 L CA -1.129 53.794 54.840 0.138 0.000 0.828 93 L CB 1.796 43.914 42.059 0.098 0.000 1.380 93 L HN 0.809 nan 8.230 nan 0.000 0.425 94 G N 0.045 108.907 108.800 0.103 0.000 2.667 94 G HA2 0.764 4.729 3.960 0.008 0.000 0.310 94 G HA3 0.764 4.729 3.960 0.008 0.000 0.310 94 G C -1.814 173.128 174.900 0.069 0.000 1.259 94 G CA -0.543 44.546 45.100 -0.018 0.000 1.019 94 G HN 0.439 nan 8.290 nan 0.000 0.496 95 L N -0.478 120.781 121.223 0.061 0.000 2.641 95 L HA 0.659 5.003 4.340 0.008 0.000 0.261 95 L C -1.985 174.935 176.870 0.083 0.000 0.926 95 L CA -0.665 54.225 54.840 0.084 0.000 0.917 95 L CB 2.080 44.205 42.059 0.109 0.000 1.361 95 L HN 0.553 nan 8.230 nan 0.000 0.417 96 L N 4.572 125.845 121.223 0.083 0.000 2.410 96 L HA 1.062 5.407 4.340 0.008 0.000 0.270 96 L C -0.293 176.623 176.870 0.076 0.000 0.983 96 L CA 0.514 55.434 54.840 0.133 0.000 0.822 96 L CB 1.558 43.735 42.059 0.197 0.000 1.285 96 L HN 0.855 nan 8.230 nan 0.000 0.409 97 G N 3.801 112.561 108.800 -0.067 0.000 2.350 97 G HA2 0.234 4.198 3.960 0.008 0.000 0.305 97 G HA3 0.234 4.198 3.960 0.008 0.000 0.305 97 G C -3.337 171.437 174.900 -0.210 0.000 1.479 97 G CA -0.910 43.950 45.100 -0.399 0.000 0.949 97 G HN 0.405 nan 8.290 nan 0.000 0.651 98 P HA 0.155 nan 4.420 nan 0.000 0.258 98 P C 1.471 178.741 177.300 -0.050 0.000 1.187 98 P CA -0.295 62.803 63.100 -0.003 0.000 0.767 98 P CB 0.835 32.549 31.700 0.024 0.000 0.770 99 L N 5.154 126.338 121.223 -0.065 0.000 2.040 99 L HA -0.346 3.999 4.340 0.008 0.000 0.228 99 L C 2.001 178.851 176.870 -0.032 0.000 1.092 99 L CA 2.196 57.005 54.840 -0.052 0.000 0.805 99 L CB -0.937 41.084 42.059 -0.064 0.000 0.905 99 L HN 0.363 nan 8.230 nan 0.000 0.443 100 E N -0.599 119.586 120.200 -0.025 0.000 2.114 100 E HA -0.251 4.103 4.350 0.008 0.000 0.199 100 E C 1.906 178.500 176.600 -0.009 0.000 1.008 100 E CA 1.612 58.004 56.400 -0.014 0.000 0.810 100 E CB -0.458 29.240 29.700 -0.004 0.000 0.739 100 E HN 0.677 nan 8.360 nan 0.000 0.456 101 A N 0.284 123.097 122.820 -0.011 0.000 2.259 101 A HA 0.106 4.431 4.320 0.008 0.000 0.208 101 A C 0.467 178.046 177.584 -0.008 0.000 1.201 101 A CA 0.085 52.118 52.037 -0.007 0.000 0.824 101 A CB -0.109 18.887 19.000 -0.007 0.000 0.838 101 A HN 0.073 nan 8.150 nan 0.000 0.485 102 L N 0.346 121.562 121.223 -0.011 0.000 2.307 102 L HA 0.471 4.816 4.340 0.008 0.000 0.282 102 L C 0.804 177.676 176.870 0.002 0.000 1.051 102 L CA -0.645 54.193 54.840 -0.004 0.000 0.804 102 L CB 1.581 43.637 42.059 -0.006 0.000 1.197 102 L HN 0.307 nan 8.230 nan 0.000 0.431 103 G N 1.082 109.888 108.800 0.009 0.000 2.390 103 G HA2 0.119 4.084 3.960 0.008 0.000 0.270 103 G HA3 0.119 4.084 3.960 0.008 0.000 0.270 103 G C 0.456 175.362 174.900 0.010 0.000 1.211 103 G CA -0.319 44.787 45.100 0.010 0.000 0.842 103 G HN 0.829 nan 8.290 nan 0.000 0.519 104 E N 0.672 120.876 120.200 0.007 0.000 2.409 104 E HA -0.099 4.256 4.350 0.008 0.000 0.198 104 E C 0.794 177.400 176.600 0.010 0.000 1.024 104 E CA 0.673 57.077 56.400 0.006 0.000 0.861 104 E CB 0.366 30.069 29.700 0.004 0.000 0.788 104 E HN 0.518 nan 8.360 nan 0.000 0.521 105 D N -0.407 120.000 120.400 0.012 0.000 2.277 105 D HA 0.013 4.657 4.640 0.008 0.000 0.209 105 D C 1.706 178.018 176.300 0.020 0.000 0.970 105 D CA 0.719 54.728 54.000 0.015 0.000 0.874 105 D CB -0.163 40.646 40.800 0.014 0.000 0.982 105 D HN 0.134 nan 8.370 nan 0.000 0.504 106 A N 0.941 123.774 122.820 0.022 0.000 1.940 106 A HA -0.138 4.186 4.320 0.008 0.000 0.219 106 A C 2.389 179.992 177.584 0.032 0.000 1.176 106 A CA 1.237 53.292 52.037 0.029 0.000 0.631 106 A CB -0.714 18.304 19.000 0.030 0.000 0.814 106 A HN 0.137 nan 8.150 nan 0.000 0.446 107 V N -0.247 119.682 119.914 0.025 0.000 2.307 107 V HA -0.205 3.919 4.120 0.008 0.000 0.245 107 V C 3.060 179.167 176.094 0.022 0.000 1.045 107 V CA 1.762 64.076 62.300 0.023 0.000 1.024 107 V CB -1.328 30.503 31.823 0.013 0.000 0.651 107 V HN 0.620 nan 8.190 nan 0.000 0.449 108 A N -0.070 122.761 122.820 0.018 0.000 1.873 108 A HA -0.279 4.045 4.320 0.008 0.000 0.218 108 A C 2.503 180.101 177.584 0.022 0.000 1.193 108 A CA 2.656 54.703 52.037 0.017 0.000 0.629 108 A CB -0.946 18.063 19.000 0.014 0.000 0.826 108 A HN 0.506 nan 8.150 nan 0.000 0.447 109 S N -0.668 115.048 115.700 0.027 0.000 2.359 109 S HA -0.146 4.328 4.470 0.008 0.000 0.224 109 S C 1.927 176.551 174.600 0.040 0.000 1.035 109 S CA 1.443 59.662 58.200 0.032 0.000 1.018 109 S CB -0.595 62.626 63.200 0.034 0.000 0.876 109 S HN 0.358 nan 8.310 nan 0.000 0.448 110 V N 2.210 122.153 119.914 0.049 0.000 2.252 110 V HA -0.208 3.917 4.120 0.008 0.000 0.249 110 V C 2.223 178.345 176.094 0.046 0.000 1.056 110 V CA 1.704 64.043 62.300 0.066 0.000 1.022 110 V CB -0.738 31.138 31.823 0.089 0.000 0.641 110 V HN 0.417 nan 8.190 nan 0.000 0.445 111 L N -0.276 120.966 121.223 0.031 0.000 2.017 111 L HA -0.209 4.136 4.340 0.008 0.000 0.208 111 L C 2.459 179.339 176.870 0.018 0.000 1.073 111 L CA 1.978 56.828 54.840 0.018 0.000 0.745 111 L CB -0.711 41.354 42.059 0.011 0.000 0.894 111 L HN 0.377 nan 8.230 nan 0.000 0.432 112 D N -0.316 120.096 120.400 0.021 0.000 2.104 112 D HA -0.164 4.481 4.640 0.008 0.000 0.194 112 D C 2.110 178.425 176.300 0.025 0.000 0.994 112 D CA 1.219 55.232 54.000 0.021 0.000 0.830 112 D CB 0.107 40.921 40.800 0.022 0.000 0.959 112 D HN 0.028 nan 8.370 nan 0.000 0.452 113 V N 0.591 120.524 119.914 0.031 0.000 2.302 113 V HA -0.124 4.001 4.120 0.008 0.000 0.243 113 V C 2.000 178.113 176.094 0.033 0.000 1.036 113 V CA 1.566 63.887 62.300 0.035 0.000 1.020 113 V CB -0.406 31.443 31.823 0.043 0.000 0.657 113 V HN 0.193 nan 8.190 nan 0.000 0.453 114 N N -0.256 118.464 118.700 0.033 0.000 2.336 114 N HA -0.020 4.725 4.740 0.008 0.000 0.177 114 N C 1.548 177.063 175.510 0.009 0.000 1.018 114 N CA 1.173 54.237 53.050 0.024 0.000 0.878 114 N CB 0.048 38.546 38.487 0.020 0.000 0.997 114 N HN 0.358 nan 8.380 nan 0.000 0.433 115 V N 0.143 120.062 119.914 0.007 0.000 2.490 115 V HA 0.032 4.157 4.120 0.008 0.000 0.238 115 V C 2.285 178.384 176.094 0.009 0.000 1.056 115 V CA 0.594 62.896 62.300 0.003 0.000 1.075 115 V CB -0.496 31.327 31.823 0.000 0.000 0.746 115 V HN -0.057 nan 8.190 nan 0.000 0.479 116 V N 1.575 121.496 119.914 0.012 0.000 2.515 116 V HA -0.091 4.034 4.120 0.008 0.000 0.250 116 V C 2.697 178.803 176.094 0.019 0.000 1.058 116 V CA 1.946 64.254 62.300 0.013 0.000 1.064 116 V CB -1.686 30.145 31.823 0.013 0.000 0.675 116 V HN 0.581 nan 8.190 nan 0.000 0.461 117 G N 0.322 109.134 108.800 0.021 0.000 2.529 117 G HA2 -0.307 3.657 3.960 0.008 0.000 0.219 117 G HA3 -0.307 3.657 3.960 0.008 0.000 0.219 117 G C 1.684 176.600 174.900 0.027 0.000 1.177 117 G CA 1.895 47.011 45.100 0.026 0.000 0.773 117 G HN 0.469 nan 8.290 nan 0.000 0.573 118 T N 0.567 115.132 114.554 0.019 0.000 2.857 118 T HA -0.022 4.332 4.350 0.008 0.000 0.266 118 T C 2.599 177.312 174.700 0.022 0.000 1.048 118 T CA 0.908 63.017 62.100 0.015 0.000 1.139 118 T CB -0.179 68.692 68.868 0.006 0.000 0.874 118 T HN 0.086 nan 8.240 nan 0.000 0.455 119 V N 2.239 122.164 119.914 0.019 0.000 2.233 119 V HA -0.345 3.779 4.120 0.008 0.000 0.252 119 V C 2.519 178.635 176.094 0.037 0.000 1.063 119 V CA 2.007 64.319 62.300 0.021 0.000 1.032 119 V CB -0.724 31.106 31.823 0.012 0.000 0.645 119 V HN 0.459 nan 8.190 nan 0.000 0.446 120 R N -0.640 119.886 120.500 0.043 0.000 2.117 120 R HA -0.167 4.178 4.340 0.008 0.000 0.243 120 R C 2.277 178.646 176.300 0.115 0.000 1.143 120 R CA 1.697 57.833 56.100 0.060 0.000 0.968 120 R CB -0.403 29.930 30.300 0.054 0.000 0.863 120 R HN 0.423 nan 8.270 nan 0.000 0.444 121 M N 0.128 119.815 119.600 0.146 0.000 2.236 121 M HA -0.039 4.445 4.480 0.008 0.000 0.266 121 M C 2.217 178.718 176.300 0.335 0.000 1.070 121 M CA 1.404 56.874 55.300 0.284 0.000 1.137 121 M CB -0.381 32.273 32.600 0.090 0.000 1.378 121 M HN 0.176 nan 8.290 nan 0.000 0.426 122 L N -0.785 120.528 121.223 0.149 0.000 2.209 122 L HA -0.120 4.225 4.340 0.008 0.000 0.207 122 L C 2.513 179.433 176.870 0.083 0.000 1.094 122 L CA 0.568 55.472 54.840 0.107 0.000 0.790 122 L CB -0.477 41.604 42.059 0.037 0.000 0.932 122 L HN 0.337 nan 8.230 nan 0.000 0.447 123 Q N 0.267 120.103 119.800 0.059 0.000 2.002 123 Q HA -0.235 4.109 4.340 0.008 0.000 0.204 123 Q C 2.460 178.453 176.000 -0.011 0.000 0.988 123 Q CA 1.972 57.784 55.803 0.016 0.000 0.843 123 Q CB -0.325 28.416 28.738 0.005 0.000 0.908 123 Q HN 0.542 nan 8.270 nan 0.000 0.420 124 A N -0.109 122.695 122.820 -0.027 0.000 1.978 124 A HA -0.176 4.149 4.320 0.008 0.000 0.220 124 A C 1.554 178.913 177.584 -0.374 0.000 1.170 124 A CA 1.538 53.435 52.037 -0.234 0.000 0.636 124 A CB -0.474 18.312 19.000 -0.355 0.000 0.810 124 A HN 0.371 nan 8.150 nan 0.000 0.448 125 F N -1.566 118.364 119.950 -0.033 0.000 2.694 125 F HA 0.287 4.818 4.527 0.007 0.000 0.292 125 F C 1.806 177.585 175.800 -0.035 0.000 1.121 125 F CA -0.048 57.933 58.000 -0.033 0.000 1.352 125 F CB -0.091 38.891 39.000 -0.029 0.000 1.107 125 F HN 0.029 nan 8.300 nan 0.000 0.597 126 L N 0.221 121.506 121.223 0.103 0.000 2.044 126 L HA -0.063 4.282 4.340 0.008 0.000 0.205 126 L C -0.440 176.423 176.870 -0.013 0.000 1.075 126 L CA 1.034 55.888 54.840 0.023 0.000 0.747 126 L CB -1.737 40.301 42.059 -0.035 0.000 0.903 126 L HN 0.002 nan 8.230 nan 0.000 0.435 127 P HA -0.290 nan 4.420 nan 0.000 0.212 127 P C 1.010 178.305 177.300 -0.009 0.000 1.128 127 P CA 2.051 65.132 63.100 -0.031 0.000 0.961 127 P CB -0.026 31.647 31.700 -0.044 0.000 0.782 128 D N -1.708 118.687 120.400 -0.008 0.000 2.190 128 D HA -0.183 4.462 4.640 0.008 0.000 0.200 128 D C 1.745 178.065 176.300 0.034 0.000 0.992 128 D CA 1.337 55.343 54.000 0.010 0.000 0.854 128 D CB -0.464 40.336 40.800 0.001 0.000 0.936 128 D HN 0.125 nan 8.370 nan 0.000 0.462 129 M N -0.528 119.098 119.600 0.042 0.000 2.254 129 M HA -0.046 4.439 4.480 0.008 0.000 0.265 129 M C 2.132 178.464 176.300 0.054 0.000 1.066 129 M CA 0.876 56.208 55.300 0.053 0.000 1.123 129 M CB -0.031 32.601 32.600 0.053 0.000 1.388 129 M HN -0.061 nan 8.290 nan 0.000 0.425 130 K N 0.261 120.683 120.400 0.037 0.000 2.007 130 K HA -0.095 4.230 4.320 0.008 0.000 0.206 130 K C 2.097 178.773 176.600 0.128 0.000 1.047 130 K CA 1.107 57.444 56.287 0.083 0.000 0.937 130 K CB -0.132 32.366 32.500 -0.003 0.000 0.718 130 K HN 0.173 nan 8.250 nan 0.000 0.438 131 R N 1.107 121.653 120.500 0.077 0.000 2.154 131 R HA -0.209 4.136 4.340 0.008 0.000 0.236 131 R C 2.325 178.659 176.300 0.057 0.000 1.121 131 R CA 2.179 58.316 56.100 0.060 0.000 0.915 131 R CB -0.166 30.155 30.300 0.036 0.000 0.856 131 R HN 0.145 nan 8.270 nan 0.000 0.431 132 R N -1.602 118.929 120.500 0.053 0.000 2.117 132 R HA -0.101 4.244 4.340 0.008 0.000 0.243 132 R C 1.466 177.801 176.300 0.059 0.000 1.143 132 R CA 1.201 57.332 56.100 0.052 0.000 0.968 132 R CB -0.257 30.075 30.300 0.053 0.000 0.863 132 R HN 0.658 nan 8.270 nan 0.000 0.444 133 G N 0.486 109.331 108.800 0.075 0.000 2.132 133 G HA2 -0.267 3.698 3.960 0.008 0.000 0.234 133 G HA3 -0.267 3.698 3.960 0.008 0.000 0.234 133 G C -0.160 174.785 174.900 0.075 0.000 0.989 133 G CA 0.271 45.418 45.100 0.078 0.000 0.676 133 G HN 0.504 nan 8.290 nan 0.000 0.522 134 S N -1.378 114.368 115.700 0.077 0.000 2.536 134 S HA 0.993 5.468 4.470 0.008 0.000 0.271 134 S C -0.212 174.441 174.600 0.088 0.000 1.134 134 S CA 0.083 58.335 58.200 0.086 0.000 0.897 134 S CB 2.577 65.826 63.200 0.082 0.000 1.094 134 S HN 2.258 nan 8.310 nan 0.000 0.473 135 G N 1.581 110.446 108.800 0.107 0.000 2.343 135 G HA2 0.391 4.355 3.960 0.008 0.000 0.298 135 G HA3 0.391 4.355 3.960 0.008 0.000 0.298 135 G C -1.995 172.982 174.900 0.128 0.000 1.644 135 G CA -1.148 44.013 45.100 0.102 0.000 0.958 135 G HN 0.715 nan 8.290 nan 0.000 0.702 136 R N 0.628 121.196 120.500 0.112 0.000 2.480 136 R HA 0.648 4.993 4.340 0.008 0.000 0.306 136 R C -0.816 175.524 176.300 0.067 0.000 0.958 136 R CA -0.805 55.363 56.100 0.114 0.000 0.861 136 R CB 2.522 32.879 30.300 0.095 0.000 1.171 136 R HN 0.354 nan 8.270 nan 0.000 0.445 137 V N 5.072 125.022 119.914 0.059 0.000 2.459 137 V HA 0.494 4.619 4.120 0.008 0.000 0.295 137 V C -0.092 176.021 176.094 0.031 0.000 1.029 137 V CA -0.766 61.550 62.300 0.027 0.000 0.874 137 V CB 1.680 33.512 31.823 0.015 0.000 0.985 137 V HN 0.556 nan 8.190 nan 0.000 0.438 138 L N 4.921 126.165 121.223 0.035 0.000 2.386 138 L HA 0.777 5.122 4.340 0.008 0.000 0.271 138 L C -0.991 175.934 176.870 0.091 0.000 0.993 138 L CA -0.779 54.096 54.840 0.057 0.000 0.819 138 L CB 2.397 44.531 42.059 0.125 0.000 1.294 138 L HN 0.368 nan 8.230 nan 0.000 0.414 139 V N 0.614 120.561 119.914 0.056 0.000 2.488 139 V HA 0.199 4.324 4.120 0.008 0.000 0.293 139 V C 0.125 176.237 176.094 0.030 0.000 1.027 139 V CA -0.636 61.687 62.300 0.039 0.000 0.862 139 V CB 1.879 33.695 31.823 -0.011 0.000 1.008 139 V HN 0.819 nan 8.190 nan 0.000 0.428 140 T N 3.894 118.528 114.554 0.133 0.000 2.754 140 T HA 0.456 4.811 4.350 0.008 0.000 0.282 140 T C 0.737 175.456 174.700 0.031 0.000 0.923 140 T CA 0.569 62.756 62.100 0.146 0.000 1.164 140 T CB 0.066 69.173 68.868 0.399 0.000 0.873 140 T HN 0.913 nan 8.240 nan 0.000 0.537 141 G N 2.629 111.400 108.800 -0.049 0.000 2.531 141 G HA2 0.577 4.542 3.960 0.008 0.000 0.281 141 G HA3 0.577 4.542 3.960 0.008 0.000 0.281 141 G C -0.653 174.222 174.900 -0.040 0.000 1.382 141 G CA -0.683 44.368 45.100 -0.082 0.000 1.045 141 G HN 1.008 nan 8.290 nan 0.000 0.533 142 S N -2.235 113.427 115.700 -0.064 0.000 2.543 142 S HA 0.263 4.738 4.470 0.008 0.000 0.271 142 S C 0.962 175.520 174.600 -0.069 0.000 1.148 142 S CA -0.384 57.807 58.200 -0.014 0.000 0.914 142 S CB 1.587 64.828 63.200 0.069 0.000 1.096 142 S HN 0.541 nan 8.310 nan 0.000 0.471 143 V N 4.720 124.575 119.914 -0.098 0.000 2.313 143 V HA -0.184 3.941 4.120 0.008 0.000 0.253 143 V C 2.730 178.794 176.094 -0.049 0.000 1.070 143 V CA 2.758 64.975 62.300 -0.137 0.000 1.057 143 V CB -1.257 30.338 31.823 -0.380 0.000 0.653 143 V HN 1.029 nan 8.190 nan 0.000 0.450 144 G N -0.279 108.552 108.800 0.052 0.000 2.499 144 G HA2 -0.176 3.789 3.960 0.008 0.000 0.221 144 G HA3 -0.176 3.789 3.960 0.008 0.000 0.221 144 G C 1.382 176.350 174.900 0.114 0.000 1.109 144 G CA 0.921 46.121 45.100 0.167 0.000 0.749 144 G HN 0.657 nan 8.290 nan 0.000 0.568 145 G N -0.300 108.460 108.800 -0.065 0.000 2.985 145 G HA2 0.267 4.232 3.960 0.008 0.000 0.209 145 G HA3 0.267 4.232 3.960 0.008 0.000 0.209 145 G C 1.416 175.899 174.900 -0.694 0.000 1.165 145 G CA 0.011 44.963 45.100 -0.246 0.000 0.776 145 G HN 0.434 nan 8.290 nan 0.000 0.541 146 L N -0.595 120.363 121.223 -0.442 0.000 2.537 146 L HA 0.478 4.823 4.340 0.008 0.000 0.224 146 L C 0.874 177.550 176.870 -0.323 0.000 1.065 146 L CA 0.213 54.801 54.840 -0.421 0.000 0.860 146 L CB 0.147 42.120 42.059 -0.143 0.000 1.086 146 L HN 0.276 nan 8.230 nan 0.000 0.482 147 M N -1.369 118.201 119.600 -0.050 0.000 2.413 147 M HA 0.585 5.069 4.480 0.008 0.000 0.287 147 M C -0.434 176.030 176.300 0.274 0.000 1.186 147 M CA -0.642 54.654 55.300 -0.007 0.000 0.927 147 M CB 1.555 34.069 32.600 -0.143 0.000 1.715 147 M HN -0.100 nan 8.290 nan 0.000 0.478 148 G N 3.287 112.205 108.800 0.197 0.000 2.441 148 G HA2 0.533 4.498 3.960 0.008 0.000 0.243 148 G HA3 0.533 4.498 3.960 0.008 0.000 0.243 148 G C -0.808 174.290 174.900 0.330 0.000 1.281 148 G CA -0.636 44.587 45.100 0.206 0.000 0.854 148 G HN 0.728 nan 8.290 nan 0.000 0.560 149 L N 3.888 125.245 121.223 0.224 0.000 2.356 149 L HA 0.406 4.750 4.340 0.008 0.000 0.277 149 L C -2.090 174.845 176.870 0.108 0.000 0.996 149 L CA -2.291 52.682 54.840 0.222 0.000 0.822 149 L CB 2.458 44.680 42.059 0.271 0.000 1.256 149 L HN 0.350 nan 8.230 nan 0.000 0.413 150 P HA 0.101 nan 4.420 nan 0.000 0.269 150 P C 0.011 177.174 177.300 -0.227 0.000 1.209 150 P CA 0.169 63.227 63.100 -0.070 0.000 0.776 150 P CB 0.508 32.320 31.700 0.187 0.000 0.876 151 F N -0.133 119.707 119.950 -0.182 0.000 2.748 151 F HA -0.243 4.289 4.527 0.008 0.000 0.370 151 F C 0.393 176.075 175.800 -0.198 0.000 0.620 151 F CA 1.249 59.080 58.000 -0.282 0.000 1.233 151 F CB -2.732 36.040 39.000 -0.379 0.000 1.708 151 F HN 0.356 nan 8.300 nan 0.000 0.298 152 N N 0.204 118.901 118.700 -0.005 0.000 2.541 152 N HA 0.159 4.903 4.740 0.008 0.000 0.297 152 N C 0.568 176.142 175.510 0.106 0.000 1.503 152 N CA 0.026 53.146 53.050 0.118 0.000 0.919 152 N CB 0.180 38.815 38.487 0.246 0.000 1.305 152 N HN 0.232 nan 8.380 nan 0.000 0.501 153 D N 0.098 120.505 120.400 0.011 0.000 2.084 153 D HA -0.131 4.514 4.640 0.008 0.000 0.194 153 D C 1.693 177.984 176.300 -0.014 0.000 0.990 153 D CA 1.283 55.264 54.000 -0.031 0.000 0.826 153 D CB 0.084 40.840 40.800 -0.073 0.000 0.971 153 D HN 0.130 nan 8.370 nan 0.000 0.453 154 V N 0.693 120.620 119.914 0.022 0.000 2.626 154 V HA -0.227 3.898 4.120 0.008 0.000 0.252 154 V C 2.202 178.337 176.094 0.069 0.000 1.067 154 V CA 1.080 63.399 62.300 0.032 0.000 1.081 154 V CB -0.776 31.067 31.823 0.034 0.000 0.686 154 V HN 0.145 nan 8.190 nan 0.000 0.468 155 Y N 0.586 120.897 120.300 0.020 0.000 2.153 155 Y HA -0.218 4.337 4.550 0.009 0.000 0.289 155 Y C 2.587 178.523 175.900 0.060 0.000 1.127 155 Y CA 1.657 59.785 58.100 0.046 0.000 1.131 155 Y CB -0.760 37.740 38.460 0.066 0.000 0.995 155 Y HN 0.207 nan 8.280 nan 0.000 0.505 156 C N 0.959 120.224 119.300 -0.058 0.000 2.413 156 C HA -0.193 4.271 4.460 0.008 0.000 0.277 156 C C 3.061 177.998 174.990 -0.089 0.000 1.228 156 C CA 1.417 60.398 59.018 -0.063 0.000 1.731 156 C CB -1.835 25.898 27.740 -0.012 0.000 2.042 156 C HN 0.769 nan 8.230 nan 0.000 0.468 157 A N 1.523 124.260 122.820 -0.139 0.000 1.929 157 A HA -0.318 4.007 4.320 0.008 0.000 0.221 157 A C 2.292 179.847 177.584 -0.047 0.000 1.211 157 A CA 3.383 55.354 52.037 -0.110 0.000 0.657 157 A CB -1.130 17.818 19.000 -0.087 0.000 0.827 157 A HN 0.796 nan 8.150 nan 0.000 0.462 158 S N -0.924 114.730 115.700 -0.076 0.000 2.387 158 S HA -0.119 4.356 4.470 0.008 0.000 0.226 158 S C 1.866 176.408 174.600 -0.096 0.000 1.026 158 S CA 1.216 59.372 58.200 -0.074 0.000 0.972 158 S CB -0.193 62.963 63.200 -0.073 0.000 0.814 158 S HN 0.473 nan 8.310 nan 0.000 0.477 159 K N 1.410 121.701 120.400 -0.181 0.000 2.002 159 K HA 0.068 4.393 4.320 0.008 0.000 0.209 159 K C 1.708 178.311 176.600 0.005 0.000 1.048 159 K CA 1.132 57.340 56.287 -0.131 0.000 0.930 159 K CB -1.239 31.109 32.500 -0.253 0.000 0.714 159 K HN 0.444 nan 8.250 nan 0.000 0.438 160 F N 1.512 121.380 119.950 -0.137 0.000 2.126 160 F HA -0.177 4.355 4.527 0.007 0.000 0.299 160 F C 2.485 178.237 175.800 -0.080 0.000 1.096 160 F CA 1.218 59.160 58.000 -0.096 0.000 1.255 160 F CB -1.006 37.945 39.000 -0.081 0.000 0.997 160 F HN 0.057 nan 8.300 nan 0.000 0.479 161 A N -0.197 122.688 122.820 0.108 0.000 1.908 161 A HA -0.165 4.160 4.320 0.008 0.000 0.218 161 A C 2.322 179.908 177.584 0.004 0.000 1.181 161 A CA 1.381 53.442 52.037 0.040 0.000 0.627 161 A CB -1.052 17.958 19.000 0.016 0.000 0.818 161 A HN 0.403 nan 8.150 nan 0.000 0.445 162 L N -0.686 120.528 121.223 -0.016 0.000 2.201 162 L HA -0.129 4.216 4.340 0.008 0.000 0.212 162 L C 2.502 179.343 176.870 -0.049 0.000 1.105 162 L CA 1.062 55.883 54.840 -0.031 0.000 0.775 162 L CB -0.367 41.666 42.059 -0.043 0.000 0.913 162 L HN 0.437 nan 8.230 nan 0.000 0.440 163 E N -0.219 119.939 120.200 -0.071 0.000 2.106 163 E HA -0.142 4.212 4.350 0.008 0.000 0.192 163 E C 2.001 178.562 176.600 -0.065 0.000 0.984 163 E CA 1.149 57.488 56.400 -0.102 0.000 0.806 163 E CB -0.142 29.453 29.700 -0.175 0.000 0.750 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 G N 1.657 110.436 108.800 -0.035 0.000 2.453 164 G HA2 -0.248 3.717 3.960 0.008 0.000 0.215 164 G HA3 -0.248 3.717 3.960 0.008 0.000 0.215 164 G C 1.655 176.546 174.900 -0.016 0.000 1.201 164 G CA 0.801 45.892 45.100 -0.014 0.000 0.784 164 G HN 0.267 nan 8.290 nan 0.000 0.545 165 L N 0.365 121.579 121.223 -0.015 0.000 2.083 165 L HA -0.060 4.284 4.340 0.008 0.000 0.209 165 L C 2.700 179.558 176.870 -0.021 0.000 1.083 165 L CA 1.809 56.639 54.840 -0.015 0.000 0.752 165 L CB -0.538 41.513 42.059 -0.013 0.000 0.899 165 L HN 0.266 nan 8.230 nan 0.000 0.433 166 C N -0.568 118.716 119.300 -0.027 0.000 2.457 166 C HA -0.091 4.374 4.460 0.008 0.000 0.278 166 C C 2.650 177.624 174.990 -0.026 0.000 1.309 166 C CA 0.829 59.830 59.018 -0.029 0.000 1.735 166 C CB -0.771 26.946 27.740 -0.038 0.000 1.992 166 C HN 0.650 nan 8.230 nan 0.000 0.493 167 E N 0.694 120.877 120.200 -0.030 0.000 2.150 167 E HA -0.154 4.200 4.350 0.008 0.000 0.193 167 E C 2.123 178.715 176.600 -0.013 0.000 0.985 167 E CA 1.128 57.514 56.400 -0.024 0.000 0.814 167 E CB 0.074 29.756 29.700 -0.030 0.000 0.752 167 E HN 0.535 nan 8.360 nan 0.000 0.466 168 S N 0.108 115.800 115.700 -0.013 0.000 2.336 168 S HA -0.056 4.418 4.470 0.008 0.000 0.216 168 S C 1.886 176.480 174.600 -0.009 0.000 1.032 168 S CA 0.744 58.939 58.200 -0.008 0.000 0.973 168 S CB -0.142 63.053 63.200 -0.009 0.000 0.888 168 S HN 0.197 nan 8.310 nan 0.000 0.455 169 L N 1.711 122.922 121.223 -0.020 0.000 2.012 169 L HA -0.153 4.192 4.340 0.008 0.000 0.210 169 L C 2.753 179.610 176.870 -0.020 0.000 1.073 169 L CA 1.406 56.226 54.840 -0.033 0.000 0.748 169 L CB -0.846 41.183 42.059 -0.050 0.000 0.891 169 L HN 0.287 nan 8.230 nan 0.000 0.431 170 A N 0.190 123.003 122.820 -0.011 0.000 1.892 170 A HA -0.214 4.111 4.320 0.008 0.000 0.218 170 A C 2.384 179.980 177.584 0.019 0.000 1.188 170 A CA 2.313 54.353 52.037 0.004 0.000 0.631 170 A CB -1.170 17.835 19.000 0.008 0.000 0.822 170 A HN 0.206 nan 8.150 nan 0.000 0.447 171 V N -0.328 119.597 119.914 0.018 0.000 2.277 171 V HA -0.333 3.791 4.120 0.008 0.000 0.255 171 V C 2.500 178.627 176.094 0.055 0.000 1.074 171 V CA 2.491 64.808 62.300 0.029 0.000 1.058 171 V CB -0.979 30.858 31.823 0.022 0.000 0.656 171 V HN 0.684 nan 8.190 nan 0.000 0.449 172 L N -1.192 120.066 121.223 0.059 0.000 2.298 172 L HA 0.184 4.528 4.340 0.008 0.000 0.209 172 L C 1.992 179.007 176.870 0.243 0.000 1.084 172 L CA 1.345 56.261 54.840 0.127 0.000 0.816 172 L CB -0.332 41.772 42.059 0.075 0.000 0.967 172 L HN 0.182 nan 8.230 nan 0.000 0.460 173 L N -0.216 121.074 121.223 0.113 0.000 2.456 173 L HA -0.100 4.245 4.340 0.008 0.000 0.224 173 L C 2.204 179.222 176.870 0.246 0.000 1.148 173 L CA 0.479 55.402 54.840 0.137 0.000 0.825 173 L CB -0.454 41.579 42.059 -0.042 0.000 0.937 173 L HN 0.373 nan 8.230 nan 0.000 0.450 174 L N 1.452 122.759 121.223 0.140 0.000 2.549 174 L HA -0.042 4.303 4.340 0.008 0.000 0.230 174 L C -0.957 175.917 176.870 0.006 0.000 1.162 174 L CA 1.431 56.290 54.840 0.032 0.000 0.834 174 L CB -0.570 41.509 42.059 0.033 0.000 0.947 174 L HN 0.148 nan 8.230 nan 0.000 0.452 175 P HA 0.132 nan 4.420 nan 0.000 0.342 175 P C 1.049 178.227 177.300 -0.203 0.000 1.328 175 P CA 0.088 63.124 63.100 -0.106 0.000 1.283 175 P CB 0.227 31.823 31.700 -0.173 0.000 1.646 176 F N 1.362 121.280 119.950 -0.054 0.000 2.259 176 F HA 0.231 4.756 4.527 -0.002 0.000 0.298 176 F C 2.137 177.898 175.800 -0.064 0.000 1.088 176 F CA 2.124 60.095 58.000 -0.049 0.000 1.358 176 F CB -0.788 38.185 39.000 -0.044 0.000 1.040 176 F HN 0.138 nan 8.300 nan 0.000 0.505 177 G N -0.563 108.267 108.800 0.050 0.000 2.253 177 G HA2 -0.230 3.734 3.960 0.008 0.000 0.209 177 G HA3 -0.230 3.734 3.960 0.008 0.000 0.209 177 G C 0.071 174.903 174.900 -0.113 0.000 0.997 177 G CA -0.143 44.935 45.100 -0.038 0.000 0.640 177 G HN 0.180 nan 8.290 nan 0.000 0.496 178 V N 0.406 120.280 119.914 -0.067 0.000 2.715 178 V HA 0.533 4.658 4.120 0.008 0.000 0.299 178 V C 0.343 176.320 176.094 -0.196 0.000 1.054 178 V CA 0.082 62.341 62.300 -0.069 0.000 1.077 178 V CB 1.049 32.858 31.823 -0.023 0.000 0.972 178 V HN 0.392 nan 8.190 nan 0.000 0.484 179 H N 3.371 122.471 119.070 0.049 0.000 2.761 179 H HA 0.498 5.060 4.556 0.011 0.000 0.263 179 H C -0.516 174.833 175.328 0.036 0.000 1.292 179 H CA -0.328 55.749 56.048 0.048 0.000 1.540 179 H CB 1.222 31.016 29.762 0.054 0.000 1.569 179 H HN 0.640 nan 8.280 nan 0.000 0.510 180 L N 1.782 123.075 121.223 0.116 0.000 2.357 180 L HA 0.609 4.953 4.340 0.008 0.000 0.273 180 L C -0.365 176.543 176.870 0.064 0.000 1.080 180 L CA -0.142 54.737 54.840 0.065 0.000 0.803 180 L CB 1.073 43.145 42.059 0.023 0.000 1.174 180 L HN 0.451 nan 8.230 nan 0.000 0.443 181 S N 3.209 118.931 115.700 0.037 0.000 2.563 181 S HA 0.520 4.995 4.470 0.008 0.000 0.279 181 S C -1.227 173.357 174.600 -0.026 0.000 1.155 181 S CA -0.588 57.636 58.200 0.040 0.000 0.928 181 S CB 1.324 64.579 63.200 0.093 0.000 1.107 181 S HN 0.431 nan 8.310 nan 0.000 0.462 182 L N 4.192 125.371 121.223 -0.073 0.000 2.296 182 L HA 0.596 4.940 4.340 0.008 0.000 0.286 182 L C -0.537 176.189 176.870 -0.239 0.000 1.023 182 L CA -0.630 54.116 54.840 -0.156 0.000 0.812 182 L CB 1.107 43.058 42.059 -0.181 0.000 1.223 182 L HN 0.491 nan 8.230 nan 0.000 0.421 183 I N 3.607 123.975 120.570 -0.338 0.000 2.297 183 I HA 0.192 4.367 4.170 0.008 0.000 0.291 183 I C 0.124 176.035 176.117 -0.343 0.000 1.033 183 I CA -0.418 60.606 61.300 -0.461 0.000 1.253 183 I CB 0.879 38.253 38.000 -1.044 0.000 1.396 183 I HN 0.613 nan 8.210 nan 0.000 0.476 184 E N 6.003 125.986 120.200 -0.361 0.000 2.046 184 E HA 0.288 4.642 4.350 0.008 0.000 0.279 184 E C -0.864 175.674 176.600 -0.104 0.000 0.989 184 E CA -0.315 55.925 56.400 -0.265 0.000 0.798 184 E CB 1.399 30.868 29.700 -0.384 0.000 1.086 184 E HN 0.443 nan 8.360 nan 0.000 0.399 185 C N 2.681 121.947 119.300 -0.058 0.000 2.355 185 C HA 0.620 5.085 4.460 0.008 0.000 0.332 185 C C 1.375 176.332 174.990 -0.055 0.000 1.255 185 C CA -0.733 58.280 59.018 -0.009 0.000 1.792 185 C CB 0.824 28.584 27.740 0.033 0.000 2.300 185 C HN 0.868 nan 8.230 nan 0.000 0.515 186 G N 2.622 111.379 108.800 -0.071 0.000 2.485 186 G HA2 0.475 4.440 3.960 0.008 0.000 0.260 186 G HA3 0.475 4.440 3.960 0.008 0.000 0.260 186 G C -2.595 172.208 174.900 -0.162 0.000 1.459 186 G CA -0.469 44.500 45.100 -0.219 0.000 1.060 186 G HN 0.576 nan 8.290 nan 0.000 0.546 187 P HA 0.280 nan 4.420 nan 0.000 0.265 187 P C -0.680 176.482 177.300 -0.230 0.000 1.193 187 P CA -0.095 62.710 63.100 -0.491 0.000 0.765 187 P CB 1.046 31.974 31.700 -1.287 0.000 0.823 188 V N 3.825 123.712 119.914 -0.045 0.000 2.588 188 V HA 0.233 4.358 4.120 0.008 0.000 0.304 188 V C 0.630 176.808 176.094 0.140 0.000 1.042 188 V CA -0.778 61.545 62.300 0.038 0.000 0.877 188 V CB 1.242 33.115 31.823 0.083 0.000 0.996 188 V HN 0.615 nan 8.190 nan 0.000 0.425 189 H N 2.241 121.384 119.070 0.123 0.000 2.503 189 H HA 0.082 4.643 4.556 0.008 0.000 0.375 189 H C 1.084 176.461 175.328 0.081 0.000 1.801 189 H CA 1.686 57.804 56.048 0.118 0.000 1.450 189 H CB 0.543 30.337 29.762 0.053 0.000 1.601 189 H HN 1.030 nan 8.280 nan 0.000 0.581 190 T N -1.930 112.790 114.554 0.277 0.000 3.626 190 T HA -0.063 4.292 4.350 0.008 0.000 0.393 190 T C -0.033 174.747 174.700 0.133 0.000 0.765 190 T CA 0.419 62.608 62.100 0.149 0.000 2.006 190 T CB -2.128 66.817 68.868 0.127 0.000 1.739 190 T HN 0.824 nan 8.240 nan 0.000 0.720 199 S N -0.058 115.697 115.700 0.091 0.000 2.537 199 S HA 0.731 5.206 4.470 0.008 0.000 0.271 199 S C -2.325 172.356 174.600 0.135 0.000 1.148 199 S CA -0.629 57.628 58.200 0.096 0.000 0.868 199 S CB 2.774 66.012 63.200 0.064 0.000 1.115 199 S HN 0.430 nan 8.310 nan 0.000 0.461 200 P HA -0.134 nan 4.420 nan 0.000 0.221 200 P C 0.945 178.379 177.300 0.223 0.000 1.145 200 P CA 1.081 64.357 63.100 0.293 0.000 0.795 200 P CB 0.003 31.890 31.700 0.312 0.000 0.775 201 E N 1.373 121.653 120.200 0.133 0.000 1.937 201 E HA -0.236 4.119 4.350 0.008 0.000 0.210 201 E C 1.819 178.450 176.600 0.053 0.000 0.961 201 E CA 1.352 57.796 56.400 0.073 0.000 0.883 201 E CB -0.997 28.737 29.700 0.056 0.000 0.819 201 E HN 0.303 nan 8.360 nan 0.000 0.560 202 E N 0.516 120.746 120.200 0.050 0.000 2.370 202 E HA -0.270 4.085 4.350 0.008 0.000 0.232 202 E C 2.027 178.655 176.600 0.047 0.000 1.117 202 E CA 1.954 58.379 56.400 0.041 0.000 0.963 202 E CB -0.508 29.222 29.700 0.050 0.000 0.810 202 E HN 0.082 nan 8.360 nan 0.000 0.464 203 V N 0.410 120.384 119.914 0.102 0.000 2.951 203 V HA -0.060 4.065 4.120 0.008 0.000 0.255 203 V C 1.950 178.096 176.094 0.086 0.000 1.088 203 V CA 0.865 63.256 62.300 0.151 0.000 1.109 203 V CB -0.136 31.861 31.823 0.290 0.000 0.724 203 V HN 0.288 nan 8.190 nan 0.000 0.471 204 L N -0.402 120.746 121.223 -0.126 0.000 2.376 204 L HA -0.078 4.266 4.340 0.008 0.000 0.219 204 L C 1.917 178.668 176.870 -0.199 0.000 1.133 204 L CA 1.008 55.578 54.840 -0.449 0.000 0.816 204 L CB -0.181 41.398 42.059 -0.801 0.000 0.933 204 L HN 0.351 nan 8.230 nan 0.000 0.449 205 D N 0.154 120.494 120.400 -0.100 0.000 2.224 205 D HA -0.067 4.578 4.640 0.008 0.000 0.205 205 D C 1.488 177.767 176.300 -0.035 0.000 0.965 205 D CA 0.816 54.780 54.000 -0.061 0.000 0.852 205 D CB 0.253 41.033 40.800 -0.034 0.000 0.947 205 D HN 0.308 nan 8.370 nan 0.000 0.494 206 R N -0.418 120.074 120.500 -0.013 0.000 2.507 206 R HA 0.228 4.572 4.340 0.008 0.000 0.298 206 R C 0.401 176.705 176.300 0.007 0.000 0.999 206 R CA 0.006 56.106 56.100 -0.000 0.000 1.082 206 R CB 1.154 31.460 30.300 0.010 0.000 1.246 206 R HN -0.070 nan 8.270 nan 0.000 0.553 207 T N 0.367 114.925 114.554 0.005 0.000 2.693 207 T HA 0.084 4.439 4.350 0.008 0.000 0.304 207 T C -1.857 172.848 174.700 0.008 0.000 1.471 207 T CA -0.808 61.309 62.100 0.027 0.000 0.993 207 T CB 1.672 70.590 68.868 0.082 0.000 1.554 207 T HN 0.265 nan 8.240 nan 0.000 0.496 208 D N 0.833 121.245 120.400 0.020 0.000 2.340 208 D HA 0.244 4.888 4.640 0.008 0.000 0.251 208 D C 1.222 177.536 176.300 0.023 0.000 1.080 208 D CA -0.639 53.341 54.000 -0.034 0.000 0.971 208 D CB 1.163 41.906 40.800 -0.094 0.000 1.137 208 D HN 0.545 nan 8.370 nan 0.000 0.475 209 I N 0.315 120.852 120.570 -0.054 0.000 2.439 209 I HA -0.256 3.919 4.170 0.008 0.000 0.251 209 I C 1.674 177.988 176.117 0.330 0.000 1.139 209 I CA 0.767 62.134 61.300 0.111 0.000 1.438 209 I CB -0.097 37.938 38.000 0.058 0.000 1.085 209 I HN 0.353 nan 8.210 nan 0.000 0.427 210 H N -0.167 119.012 119.070 0.183 0.000 2.462 210 H HA -0.027 4.534 4.556 0.008 0.000 0.292 210 H C 2.177 177.659 175.328 0.258 0.000 1.049 210 H CA 1.518 57.688 56.048 0.204 0.000 1.334 210 H CB -0.976 28.858 29.762 0.121 0.000 1.404 210 H HN 0.275 nan 8.280 nan 0.000 0.544 211 T N 0.826 115.578 114.554 0.329 0.000 2.951 211 T HA -0.076 4.278 4.350 0.008 0.000 0.268 211 T C 1.729 176.679 174.700 0.416 0.000 1.073 211 T CA 0.715 63.022 62.100 0.344 0.000 1.134 211 T CB -0.235 68.785 68.868 0.253 0.000 0.884 211 T HN 0.238 nan 8.240 nan 0.000 0.479 212 F N 1.297 121.394 119.950 0.244 0.000 2.179 212 F HA 0.092 4.623 4.527 0.008 0.000 0.292 212 F C 2.330 178.287 175.800 0.262 0.000 1.089 212 F CA 0.993 59.134 58.000 0.234 0.000 1.295 212 F CB -0.483 38.626 39.000 0.180 0.000 1.041 212 F HN 0.178 nan 8.300 nan 0.000 0.487 213 H N 0.495 119.722 119.070 0.260 0.000 2.319 213 H HA -0.130 4.431 4.556 0.008 0.000 0.297 213 H C 2.231 177.638 175.328 0.131 0.000 1.097 213 H CA 2.364 58.479 56.048 0.111 0.000 1.285 213 H CB -0.189 29.664 29.762 0.151 0.000 1.368 213 H HN 0.203 nan 8.280 nan 0.000 0.495 214 R N -1.247 119.290 120.500 0.062 0.000 2.200 214 R HA -0.043 4.302 4.340 0.008 0.000 0.208 214 R C 1.876 178.288 176.300 0.186 0.000 1.033 214 R CA 0.593 56.751 56.100 0.098 0.000 1.000 214 R CB -0.184 30.215 30.300 0.164 0.000 0.906 214 R HN 0.293 nan 8.270 nan 0.000 0.462 215 F N 0.872 120.632 119.950 -0.315 0.000 2.102 215 F HA -0.263 4.269 4.527 0.008 0.000 0.298 215 F C 2.052 177.674 175.800 -0.297 0.000 1.105 215 F CA 1.060 58.569 58.000 -0.819 0.000 1.239 215 F CB -0.817 37.752 39.000 -0.719 0.000 0.991 215 F HN -0.037 nan 8.300 nan 0.000 0.474 216 Y N 1.428 121.474 120.300 -0.425 0.000 2.102 216 Y HA -0.345 4.209 4.550 0.008 0.000 0.280 216 Y C 2.547 178.269 175.900 -0.298 0.000 1.178 216 Y CA 2.566 60.411 58.100 -0.425 0.000 1.146 216 Y CB -0.867 37.371 38.460 -0.369 0.000 0.968 216 Y HN 0.269 nan 8.280 nan 0.000 0.504 217 Q N -1.753 118.094 119.800 0.077 0.000 2.170 217 Q HA -0.252 4.093 4.340 0.008 0.000 0.203 217 Q C 1.995 177.981 176.000 -0.023 0.000 0.976 217 Q CA 1.791 57.653 55.803 0.098 0.000 0.858 217 Q CB -0.486 28.373 28.738 0.203 0.000 0.907 217 Q HN 0.722 nan 8.270 nan 0.000 0.433 218 Y N 1.235 121.490 120.300 -0.075 0.000 2.092 218 Y HA -0.217 4.338 4.550 0.008 0.000 0.282 218 Y C 1.868 177.658 175.900 -0.183 0.000 1.126 218 Y CA 1.337 59.381 58.100 -0.093 0.000 1.111 218 Y CB -0.488 38.018 38.460 0.077 0.000 0.987 218 Y HN -0.039 nan 8.280 nan 0.000 0.489 219 L N 0.384 121.227 121.223 -0.634 0.000 2.030 219 L HA -0.404 3.941 4.340 0.008 0.000 0.222 219 L C 2.759 179.309 176.870 -0.533 0.000 1.082 219 L CA 1.838 56.288 54.840 -0.650 0.000 0.785 219 L CB -1.413 40.198 42.059 -0.748 0.000 0.895 219 L HN 0.473 nan 8.230 nan 0.000 0.439 220 A N -0.887 121.641 122.820 -0.487 0.000 1.902 220 A HA -0.285 4.039 4.320 0.008 0.000 0.217 220 A C 2.085 179.534 177.584 -0.225 0.000 1.181 220 A CA 2.027 53.860 52.037 -0.340 0.000 0.623 220 A CB -0.832 18.020 19.000 -0.246 0.000 0.818 220 A HN 0.620 nan 8.150 nan 0.000 0.443 221 H N 0.470 119.345 119.070 -0.324 0.000 2.363 221 H HA -0.065 4.496 4.556 0.008 0.000 0.301 221 H C 2.310 177.467 175.328 -0.285 0.000 1.074 221 H CA 2.044 57.928 56.048 -0.274 0.000 1.354 221 H CB -0.078 29.515 29.762 -0.281 0.000 1.397 221 H HN 0.518 nan 8.280 nan 0.000 0.516 222 S N -0.361 115.088 115.700 -0.420 0.000 2.474 222 S HA -0.099 4.376 4.470 0.008 0.000 0.235 222 S C 1.818 176.355 174.600 -0.105 0.000 0.997 222 S CA 0.800 58.820 58.200 -0.299 0.000 0.949 222 S CB -0.064 62.953 63.200 -0.305 0.000 0.766 222 S HN 0.422 nan 8.310 nan 0.000 0.517 223 K N 1.007 121.289 120.400 -0.197 0.000 1.984 223 K HA -0.024 4.301 4.320 0.008 0.000 0.209 223 K C 2.584 179.135 176.600 -0.083 0.000 1.046 223 K CA 1.313 57.531 56.287 -0.116 0.000 0.934 223 K CB -0.376 32.018 32.500 -0.177 0.000 0.717 223 K HN 0.298 nan 8.250 nan 0.000 0.438 224 Q N 0.708 120.415 119.800 -0.154 0.000 2.103 224 Q HA -0.270 4.075 4.340 0.008 0.000 0.213 224 Q C 2.107 178.004 176.000 -0.172 0.000 1.008 224 Q CA 2.528 58.236 55.803 -0.159 0.000 0.879 224 Q CB -0.418 28.201 28.738 -0.199 0.000 0.946 224 Q HN 0.163 nan 8.270 nan 0.000 0.413 225 V N 0.360 120.114 119.914 -0.267 0.000 2.282 225 V HA -0.298 3.827 4.120 0.008 0.000 0.249 225 V C 2.083 178.053 176.094 -0.206 0.000 1.057 225 V CA 2.225 64.388 62.300 -0.230 0.000 1.032 225 V CB -0.970 30.700 31.823 -0.256 0.000 0.645 225 V HN 0.271 nan 8.190 nan 0.000 0.447 226 F N 0.272 120.130 119.950 -0.154 0.000 2.063 226 F HA -0.264 4.267 4.527 0.008 0.000 0.298 226 F C 2.663 178.367 175.800 -0.160 0.000 1.105 226 F CA 2.375 60.277 58.000 -0.162 0.000 1.215 226 F CB -0.569 38.334 39.000 -0.163 0.000 0.972 226 F HN -0.038 nan 8.300 nan 0.000 0.483 227 R N 0.271 120.799 120.500 0.046 0.000 2.088 227 R HA -0.184 4.161 4.340 0.008 0.000 0.232 227 R C 2.256 178.544 176.300 -0.019 0.000 1.136 227 R CA 2.007 58.117 56.100 0.016 0.000 0.926 227 R CB -0.461 29.832 30.300 -0.010 0.000 0.837 227 R HN 0.339 nan 8.270 nan 0.000 0.429 228 E N -0.966 119.198 120.200 -0.061 0.000 2.110 228 E HA -0.172 4.183 4.350 0.008 0.000 0.193 228 E C 1.281 177.829 176.600 -0.088 0.000 0.988 228 E CA 1.462 57.817 56.400 -0.075 0.000 0.804 228 E CB 0.103 29.738 29.700 -0.108 0.000 0.745 228 E HN 0.428 nan 8.360 nan 0.000 0.458 229 A N 0.241 122.982 122.820 -0.132 0.000 2.530 229 A HA 0.465 4.790 4.320 0.008 0.000 0.214 229 A C 0.838 178.322 177.584 -0.166 0.000 1.352 229 A CA 0.230 52.183 52.037 -0.140 0.000 1.035 229 A CB 0.470 19.379 19.000 -0.152 0.000 1.296 229 A HN 0.145 nan 8.150 nan 0.000 0.563 230 A N 0.737 123.383 122.820 -0.290 0.000 2.540 230 A HA 0.408 4.733 4.320 0.008 0.000 0.239 230 A C 0.245 177.752 177.584 -0.128 0.000 1.061 230 A CA 0.426 52.247 52.037 -0.360 0.000 0.758 230 A CB -0.073 18.533 19.000 -0.657 0.000 0.991 230 A HN 0.577 nan 8.150 nan 0.000 0.502 231 Q N 1.072 120.845 119.800 -0.045 0.000 2.226 231 Q HA 0.244 4.589 4.340 0.008 0.000 0.256 231 Q C -0.544 175.542 176.000 0.144 0.000 0.962 231 Q CA -0.703 55.137 55.803 0.062 0.000 0.887 231 Q CB 1.090 29.849 28.738 0.035 0.000 1.282 231 Q HN 0.874 nan 8.270 nan 0.000 0.449 232 N N 2.068 120.837 118.700 0.114 0.000 2.479 232 N HA 0.022 4.767 4.740 0.008 0.000 0.257 232 N C -1.969 173.522 175.510 -0.031 0.000 1.232 232 N CA -0.950 52.122 53.050 0.036 0.000 0.920 232 N CB 0.189 38.653 38.487 -0.038 0.000 1.105 232 N HN 0.313 nan 8.380 nan 0.000 0.444 233 P HA -0.150 nan 4.420 nan 0.000 0.219 233 P C 0.344 177.537 177.300 -0.180 0.000 1.146 233 P CA 1.289 64.288 63.100 -0.169 0.000 0.808 233 P CB 0.273 31.765 31.700 -0.348 0.000 0.779 234 E N 0.074 120.128 120.200 -0.243 0.000 2.046 234 E HA -0.158 4.196 4.350 0.008 0.000 0.190 234 E C 2.153 178.730 176.600 -0.038 0.000 0.982 234 E CA 0.884 57.206 56.400 -0.130 0.000 0.800 234 E CB -0.680 28.955 29.700 -0.108 0.000 0.756 234 E HN 0.355 nan 8.360 nan 0.000 0.449 235 E N 0.384 120.571 120.200 -0.022 0.000 2.097 235 E HA -0.226 4.129 4.350 0.008 0.000 0.196 235 E C 1.927 178.553 176.600 0.045 0.000 1.000 235 E CA 1.417 57.825 56.400 0.015 0.000 0.804 235 E CB 0.102 29.816 29.700 0.022 0.000 0.740 235 E HN 0.081 nan 8.360 nan 0.000 0.454 236 V N 0.908 120.858 119.914 0.060 0.000 2.270 236 V HA -0.237 3.888 4.120 0.008 0.000 0.245 236 V C 2.420 178.655 176.094 0.235 0.000 1.043 236 V CA 1.822 64.201 62.300 0.131 0.000 1.014 236 V CB -0.761 31.146 31.823 0.140 0.000 0.645 236 V HN 0.436 nan 8.190 nan 0.000 0.447 237 A N -0.414 122.496 122.820 0.150 0.000 2.024 237 A HA -0.261 4.064 4.320 0.008 0.000 0.220 237 A C 2.077 179.735 177.584 0.124 0.000 1.164 237 A CA 1.904 54.012 52.037 0.120 0.000 0.643 237 A CB -0.575 18.389 19.000 -0.060 0.000 0.806 237 A HN 0.550 nan 8.150 nan 0.000 0.451 238 E N -0.277 119.966 120.200 0.073 0.000 2.233 238 E HA -0.144 4.210 4.350 0.008 0.000 0.199 238 E C 1.563 178.188 176.600 0.042 0.000 1.004 238 E CA 1.461 57.888 56.400 0.045 0.000 0.819 238 E CB -0.255 29.461 29.700 0.027 0.000 0.738 238 E HN 0.337 nan 8.360 nan 0.000 0.478 239 V N -0.255 119.699 119.914 0.067 0.000 3.406 239 V HA -0.027 4.098 4.120 0.008 0.000 0.263 239 V C 1.245 177.241 176.094 -0.163 0.000 1.172 239 V CA 0.714 62.987 62.300 -0.045 0.000 1.140 239 V CB -0.352 31.439 31.823 -0.052 0.000 0.784 239 V HN 0.221 nan 8.190 nan 0.000 0.467 240 F N -0.677 119.166 119.950 -0.177 0.000 2.335 240 F HA 0.063 4.594 4.527 0.007 0.000 0.296 240 F C 1.912 177.578 175.800 -0.222 0.000 1.091 240 F CA 0.876 58.752 58.000 -0.207 0.000 1.399 240 F CB -0.236 38.669 39.000 -0.158 0.000 1.067 240 F HN 0.064 nan 8.300 nan 0.000 0.520 241 L N -0.125 121.110 121.223 0.019 0.000 1.970 241 L HA -0.256 4.088 4.340 0.008 0.000 0.212 241 L C 2.455 179.279 176.870 -0.077 0.000 1.071 241 L CA 2.136 56.943 54.840 -0.056 0.000 0.751 241 L CB -1.297 40.741 42.059 -0.034 0.000 0.889 241 L HN 0.086 nan 8.230 nan 0.000 0.432 242 T N -0.479 114.013 114.554 -0.105 0.000 2.649 242 T HA -0.326 4.028 4.350 0.008 0.000 0.268 242 T C 1.793 176.335 174.700 -0.262 0.000 1.036 242 T CA 1.637 63.649 62.100 -0.148 0.000 1.157 242 T CB -0.596 68.185 68.868 -0.145 0.000 0.861 242 T HN 0.468 nan 8.240 nan 0.000 0.445 243 A N 0.851 123.365 122.820 -0.510 0.000 2.119 243 A HA 0.193 4.518 4.320 0.008 0.000 0.217 243 A C 2.202 179.651 177.584 -0.225 0.000 1.153 243 A CA 1.070 52.735 52.037 -0.619 0.000 0.692 243 A CB -0.502 17.861 19.000 -1.061 0.000 0.799 243 A HN 0.596 nan 8.150 nan 0.000 0.458 244 L N -3.524 117.617 121.223 -0.138 0.000 2.463 244 L HA 0.324 4.669 4.340 0.008 0.000 0.219 244 L C 1.913 178.785 176.870 0.003 0.000 1.088 244 L CA 0.838 55.654 54.840 -0.041 0.000 0.849 244 L CB -0.246 41.801 42.059 -0.019 0.000 1.012 244 L HN 0.079 nan 8.230 nan 0.000 0.468 245 R N 1.576 122.074 120.500 -0.004 0.000 2.066 245 R HA 0.172 4.516 4.340 0.008 0.000 0.232 245 R C 1.127 177.429 176.300 0.002 0.000 1.131 245 R CA 0.753 56.867 56.100 0.023 0.000 0.955 245 R CB -0.648 29.669 30.300 0.029 0.000 0.851 245 R HN 0.470 nan 8.270 nan 0.000 0.432 246 A N 2.682 125.493 122.820 -0.015 0.000 2.568 246 A HA -0.080 4.244 4.320 0.008 0.000 0.273 246 A C -1.589 175.971 177.584 -0.041 0.000 0.978 246 A CA -0.503 51.528 52.037 -0.010 0.000 0.946 246 A CB -0.234 18.781 19.000 0.024 0.000 0.842 246 A HN 0.141 nan 8.150 nan 0.000 0.484 247 P HA -0.153 nan 4.420 nan 0.000 0.213 247 P C 0.389 177.634 177.300 -0.091 0.000 1.176 247 P CA 1.279 64.353 63.100 -0.042 0.000 0.919 247 P CB 0.162 31.856 31.700 -0.010 0.000 0.791 248 K N 0.010 120.376 120.400 -0.057 0.000 2.300 248 K HA 0.272 4.597 4.320 0.008 0.000 0.264 248 K C -2.370 174.200 176.600 -0.049 0.000 1.083 248 K CA -1.797 54.442 56.287 -0.079 0.000 0.958 248 K CB 0.481 32.983 32.500 0.003 0.000 1.318 248 K HN 0.048 nan 8.250 nan 0.000 0.448 249 P HA -0.053 nan 4.420 nan 0.000 0.264 249 P C 0.076 177.429 177.300 0.088 0.000 1.183 249 P CA 0.172 63.293 63.100 0.035 0.000 0.763 249 P CB 0.435 32.118 31.700 -0.028 0.000 0.807 250 T N -0.117 114.494 114.554 0.095 0.000 2.881 250 T HA 0.177 4.532 4.350 0.008 0.000 0.278 250 T C 1.043 175.738 174.700 -0.008 0.000 0.982 250 T CA -0.752 61.334 62.100 -0.024 0.000 0.989 250 T CB 0.508 69.281 68.868 -0.159 0.000 1.058 250 T HN 0.112 nan 8.240 nan 0.000 0.529 251 L N -0.112 121.090 121.223 -0.035 0.000 2.131 251 L HA 0.227 4.571 4.340 0.008 0.000 0.210 251 L C 1.163 177.966 176.870 -0.112 0.000 1.092 251 L CA 1.664 56.481 54.840 -0.037 0.000 0.759 251 L CB -0.656 41.383 42.059 -0.034 0.000 0.903 251 L HN 0.659 nan 8.230 nan 0.000 0.435 252 R N -2.291 118.059 120.500 -0.250 0.000 2.725 252 R HA 0.442 4.787 4.340 0.008 0.000 0.277 252 R C -1.689 174.136 176.300 -0.792 0.000 0.987 252 R CA -0.641 55.198 56.100 -0.435 0.000 0.901 252 R CB 1.746 31.752 30.300 -0.490 0.000 1.207 252 R HN -0.116 nan 8.270 nan 0.000 0.463 253 Y N 1.449 121.465 120.300 -0.472 0.000 2.485 253 Y HA 0.478 5.032 4.550 0.007 0.000 0.345 253 Y C -0.629 174.902 175.900 -0.616 0.000 0.998 253 Y CA -0.699 57.206 58.100 -0.324 0.000 1.059 253 Y CB 1.403 39.719 38.460 -0.241 0.000 1.234 253 Y HN 0.354 nan 8.280 nan 0.000 0.461 254 F N -0.095 119.873 119.950 0.030 0.000 2.420 254 F HA 0.289 4.820 4.527 0.008 0.000 0.342 254 F C 1.266 177.092 175.800 0.042 0.000 1.113 254 F CA -1.143 56.868 58.000 0.017 0.000 1.059 254 F CB 1.546 40.545 39.000 -0.003 0.000 1.128 254 F HN 0.535 nan 8.300 nan 0.000 0.475 255 T N -2.478 112.157 114.554 0.135 0.000 3.113 255 T HA 0.134 4.488 4.350 0.008 0.000 0.256 255 T C 0.505 175.285 174.700 0.133 0.000 1.131 255 T CA 0.731 62.895 62.100 0.106 0.000 1.074 255 T CB -0.242 68.663 68.868 0.063 0.000 0.944 255 T HN 0.680 nan 8.240 nan 0.000 0.516 256 T N -0.720 113.946 114.554 0.187 0.000 2.786 256 T HA 0.355 4.710 4.350 0.008 0.000 0.316 256 T C -1.003 173.787 174.700 0.149 0.000 1.503 256 T CA -0.617 61.574 62.100 0.151 0.000 1.019 256 T CB 1.940 70.899 68.868 0.151 0.000 1.415 256 T HN 0.049 nan 8.240 nan 0.000 0.496 257 E N 0.184 120.420 120.200 0.060 0.000 2.526 257 E HA 0.220 4.574 4.350 0.008 0.000 0.208 257 E C 1.829 178.414 176.600 -0.025 0.000 0.997 257 E CA -0.240 56.160 56.400 0.001 0.000 0.961 257 E CB 0.305 29.981 29.700 -0.040 0.000 1.030 257 E HN 0.515 nan 8.360 nan 0.000 0.483 258 R N -0.125 120.345 120.500 -0.051 0.000 2.096 258 R HA -0.105 4.239 4.340 0.008 0.000 0.235 258 R C 0.853 176.925 176.300 -0.381 0.000 1.127 258 R CA 1.499 57.433 56.100 -0.277 0.000 0.968 258 R CB 0.005 30.018 30.300 -0.479 0.000 0.861 258 R HN 0.076 nan 8.270 nan 0.000 0.440 259 F N -0.641 119.316 119.950 0.013 0.000 2.695 259 F HA 0.166 4.698 4.527 0.008 0.000 0.303 259 F C 1.107 176.920 175.800 0.022 0.000 1.091 259 F CA -0.470 57.551 58.000 0.036 0.000 1.300 259 F CB 0.313 39.351 39.000 0.064 0.000 1.071 259 F HN -0.039 nan 8.300 nan 0.000 0.578 260 L N 1.564 122.841 121.223 0.090 0.000 2.127 260 L HA -0.123 4.221 4.340 0.008 0.000 0.211 260 L C -0.032 176.837 176.870 -0.001 0.000 1.089 260 L CA 1.887 56.724 54.840 -0.006 0.000 0.757 260 L CB -1.801 40.196 42.059 -0.102 0.000 0.899 260 L HN 0.013 nan 8.230 nan 0.000 0.434 261 P HA -0.117 nan 4.420 nan 0.000 0.219 261 P C 1.856 179.202 177.300 0.077 0.000 1.154 261 P CA 0.654 63.768 63.100 0.022 0.000 0.826 261 P CB 0.132 31.831 31.700 -0.001 0.000 0.795 262 L N -0.165 121.134 121.223 0.127 0.000 2.456 262 L HA 0.003 4.348 4.340 0.008 0.000 0.224 262 L C 2.009 179.041 176.870 0.271 0.000 1.148 262 L CA 1.168 56.127 54.840 0.199 0.000 0.825 262 L CB -1.595 40.612 42.059 0.246 0.000 0.937 262 L HN -0.009 nan 8.230 nan 0.000 0.450 263 L N -1.700 119.631 121.223 0.181 0.000 2.408 263 L HA -0.002 4.343 4.340 0.008 0.000 0.215 263 L C 2.167 179.073 176.870 0.059 0.000 1.081 263 L CA 0.342 55.255 54.840 0.122 0.000 0.840 263 L CB -0.033 42.085 42.059 0.098 0.000 1.002 263 L HN 0.133 nan 8.230 nan 0.000 0.468 264 R N -0.416 120.110 120.500 0.043 0.000 2.200 264 R HA -0.029 4.316 4.340 0.008 0.000 0.208 264 R C 2.028 178.354 176.300 0.044 0.000 1.033 264 R CA 1.002 57.112 56.100 0.017 0.000 1.000 264 R CB -0.290 30.005 30.300 -0.007 0.000 0.906 264 R HN 0.319 nan 8.270 nan 0.000 0.462 265 M N -0.229 119.422 119.600 0.085 0.000 2.159 265 M HA -0.161 4.324 4.480 0.008 0.000 0.263 265 M C 2.130 178.515 176.300 0.142 0.000 1.063 265 M CA 1.638 57.008 55.300 0.116 0.000 1.110 265 M CB 0.028 32.719 32.600 0.151 0.000 1.374 265 M HN -0.016 nan 8.290 nan 0.000 0.411 266 R N 0.094 120.682 120.500 0.146 0.000 2.081 266 R HA -0.118 4.227 4.340 0.008 0.000 0.235 266 R C 1.897 178.216 176.300 0.031 0.000 1.131 266 R CA 1.708 57.845 56.100 0.062 0.000 0.960 266 R CB -0.275 29.961 30.300 -0.106 0.000 0.856 266 R HN 0.451 nan 8.270 nan 0.000 0.436 267 L N -0.088 121.147 121.223 0.021 0.000 2.249 267 L HA -0.037 4.308 4.340 0.008 0.000 0.207 267 L C 1.520 178.398 176.870 0.014 0.000 1.090 267 L CA 0.531 55.375 54.840 0.007 0.000 0.802 267 L CB -0.212 41.843 42.059 -0.008 0.000 0.947 267 L HN 0.059 nan 8.230 nan 0.000 0.453 268 D N -0.207 120.206 120.400 0.022 0.000 2.351 268 D HA -0.116 4.528 4.640 0.008 0.000 0.216 268 D C 0.328 176.645 176.300 0.030 0.000 0.968 268 D CA 1.118 55.131 54.000 0.022 0.000 0.899 268 D CB -0.068 40.746 40.800 0.024 0.000 0.907 268 D HN 0.160 nan 8.370 nan 0.000 0.514 269 D N -0.848 119.576 120.400 0.041 0.000 2.346 269 D HA 0.109 4.754 4.640 0.008 0.000 0.255 269 D C -1.925 174.401 176.300 0.045 0.000 1.276 269 D CA -1.747 52.280 54.000 0.045 0.000 0.941 269 D CB 1.579 42.413 40.800 0.057 0.000 1.199 269 D HN -0.132 nan 8.370 nan 0.000 0.537 270 P HA -0.122 nan 4.420 nan 0.000 0.223 270 P C 1.309 178.628 177.300 0.032 0.000 1.151 270 P CA 0.541 63.657 63.100 0.028 0.000 0.787 270 P CB 0.226 31.938 31.700 0.019 0.000 0.788 271 S N -0.008 115.713 115.700 0.034 0.000 2.419 271 S HA -0.049 4.426 4.470 0.008 0.000 0.235 271 S C 1.907 176.537 174.600 0.051 0.000 1.019 271 S CA 1.430 59.651 58.200 0.036 0.000 0.982 271 S CB -1.831 61.389 63.200 0.033 0.000 0.789 271 S HN 0.340 nan 8.310 nan 0.000 0.490 272 G N 0.701 109.542 108.800 0.069 0.000 2.155 272 G HA2 -0.366 3.599 3.960 0.008 0.000 0.257 272 G HA3 -0.366 3.599 3.960 0.008 0.000 0.257 272 G C 1.053 176.036 174.900 0.138 0.000 0.983 272 G CA 1.200 46.367 45.100 0.112 0.000 0.676 272 G HN 1.474 nan 8.290 nan 0.000 0.528 273 S N -0.581 115.175 115.700 0.092 0.000 2.428 273 S HA -0.041 4.433 4.470 0.008 0.000 0.230 273 S C 1.770 176.417 174.600 0.077 0.000 1.014 273 S CA 1.584 59.828 58.200 0.075 0.000 0.957 273 S CB -0.380 62.847 63.200 0.046 0.000 0.784 273 S HN 0.694 nan 8.310 nan 0.000 0.499 274 N N -0.173 118.582 118.700 0.092 0.000 2.106 274 N HA -0.067 4.678 4.740 0.008 0.000 0.188 274 N C 1.632 177.203 175.510 0.101 0.000 1.029 274 N CA 1.359 54.459 53.050 0.084 0.000 0.848 274 N CB -0.356 38.181 38.487 0.083 0.000 1.007 274 N HN 0.504 nan 8.380 nan 0.000 0.423 275 Y N 1.729 122.062 120.300 0.056 0.000 2.128 275 Y HA -0.205 4.351 4.550 0.009 0.000 0.284 275 Y C 2.095 178.047 175.900 0.087 0.000 1.154 275 Y CA 1.252 59.396 58.100 0.073 0.000 1.149 275 Y CB -0.379 38.128 38.460 0.079 0.000 0.976 275 Y HN -0.175 nan 8.280 nan 0.000 0.505 276 V N -0.726 119.218 119.914 0.049 0.000 2.488 276 V HA -0.237 3.888 4.120 0.008 0.000 0.246 276 V C 2.216 178.300 176.094 -0.017 0.000 1.046 276 V CA 2.182 64.489 62.300 0.012 0.000 1.053 276 V CB -0.791 31.095 31.823 0.105 0.000 0.679 276 V HN 0.476 nan 8.190 nan 0.000 0.458 277 T N 0.645 115.198 114.554 -0.002 0.000 2.643 277 T HA -0.196 4.159 4.350 0.008 0.000 0.264 277 T C 2.087 176.796 174.700 0.014 0.000 1.045 277 T CA 1.846 63.953 62.100 0.012 0.000 1.155 277 T CB -0.506 68.368 68.868 0.011 0.000 0.863 277 T HN 0.550 nan 8.240 nan 0.000 0.420 278 A N 1.305 124.101 122.820 -0.039 0.000 1.883 278 A HA -0.120 4.205 4.320 0.008 0.000 0.217 278 A C 2.266 179.779 177.584 -0.118 0.000 1.186 278 A CA 2.141 54.144 52.037 -0.057 0.000 0.624 278 A CB -0.715 18.259 19.000 -0.044 0.000 0.822 278 A HN 0.433 nan 8.150 nan 0.000 0.444 279 M N -0.940 118.477 119.600 -0.305 0.000 2.296 279 M HA -0.090 4.395 4.480 0.008 0.000 0.265 279 M C 1.772 178.000 176.300 -0.120 0.000 1.064 279 M CA 2.239 57.347 55.300 -0.321 0.000 1.109 279 M CB -0.786 31.393 32.600 -0.702 0.000 1.396 279 M HN 0.671 nan 8.290 nan 0.000 0.430 280 H N -0.256 118.761 119.070 -0.088 0.000 2.403 280 H HA -0.048 4.513 4.556 0.008 0.000 0.298 280 H C 1.856 177.226 175.328 0.069 0.000 1.059 280 H CA 1.985 58.089 56.048 0.094 0.000 1.363 280 H CB 0.048 29.907 29.762 0.162 0.000 1.410 280 H HN 0.424 nan 8.280 nan 0.000 0.528 281 R N 0.623 121.206 120.500 0.138 0.000 2.070 281 R HA -0.146 4.199 4.340 0.008 0.000 0.232 281 R C 2.229 178.459 176.300 -0.117 0.000 1.138 281 R CA 1.750 57.886 56.100 0.061 0.000 0.936 281 R CB -0.836 29.515 30.300 0.086 0.000 0.839 281 R HN 0.372 nan 8.270 nan 0.000 0.429 282 E N 1.115 121.235 120.200 -0.133 0.000 2.114 282 E HA -0.176 4.178 4.350 0.008 0.000 0.199 282 E C 1.786 178.085 176.600 -0.502 0.000 1.008 282 E CA 2.096 58.383 56.400 -0.188 0.000 0.810 282 E CB -0.170 29.469 29.700 -0.101 0.000 0.739 282 E HN 0.257 nan 8.360 nan 0.000 0.456 283 V N -0.425 119.124 119.914 -0.609 0.000 2.255 283 V HA -0.056 4.068 4.120 0.008 0.000 0.243 283 V C 1.083 176.643 176.094 -0.891 0.000 1.038 283 V CA 1.629 63.301 62.300 -1.046 0.000 1.008 283 V CB -0.570 30.649 31.823 -1.006 0.000 0.645 283 V HN 0.107 nan 8.190 nan 0.000 0.449 284 F N 0.000 119.714 119.950 -0.393 0.000 2.286 284 F HA 0.000 4.532 4.527 0.008 0.000 0.279 284 F CA 0.000 57.816 58.000 -0.307 0.000 1.383 284 F CB 0.000 38.750 39.000 -0.416 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574