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 2h1v_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKKMGLLVM AYGTPYKEED IERYYTHIRR GRKPEPEMLQ DLKDRYEAIG DATA SEQUENCE GISPLAQITE QQAHNLEQHL NEIQDEITFK AYIGLAHIEP FIEDAVAEMH DATA SEQUENCE KDGITEAVSI VLAPHFSTFS VQSYNKRAKE EAEKLGGLTI TSVESWYDEP DATA SEQUENCE KFVTYWVDRV KETYASMPED ERENAMLIVS AHSLPEKIKE FGDPYPDQLH DATA SEQUENCE ESAKLIAEGA GVSEYAVGWQ SEGNTPDPWL GPDVQDLTRD LFEQKGYQAF DATA SEQUENCE VYVPVGFVAD HLEVLYDNDY ECKVVTDDIG ASYYRPEMPN AKPEFIDALA DATA SEQUENCE TVVLKKLGR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 3 R N 4.080 124.554 120.500 -0.045 0.000 2.446 3 R HA 0.222 4.504 4.340 -0.096 0.000 0.314 3 R C -0.006 176.248 176.300 -0.076 0.000 1.003 3 R CA 0.043 56.106 56.100 -0.061 0.000 1.018 3 R CB 0.265 30.531 30.300 -0.056 0.000 0.945 3 R HN 0.580 nan 8.270 nan 0.000 0.419 4 K N 3.384 123.725 120.400 -0.098 0.000 2.098 4 K HA 0.199 4.462 4.320 -0.096 0.000 0.257 4 K C -0.755 175.755 176.600 -0.150 0.000 0.999 4 K CA -0.793 55.430 56.287 -0.106 0.000 0.924 4 K CB 1.278 33.717 32.500 -0.102 0.000 1.028 4 K HN 0.316 nan 8.250 nan 0.000 0.466 5 K N 2.453 122.779 120.400 -0.123 0.000 2.156 5 K HA 0.290 4.553 4.320 -0.096 0.000 0.271 5 K C -0.998 175.514 176.600 -0.147 0.000 0.995 5 K CA -0.472 55.738 56.287 -0.128 0.000 0.890 5 K CB 0.931 33.393 32.500 -0.062 0.000 1.073 5 K HN 0.658 nan 8.250 nan 0.000 0.454 6 M N 2.158 121.643 119.600 -0.191 0.000 2.446 6 M HA 0.307 4.730 4.480 -0.096 0.000 0.294 6 M C -0.124 176.212 176.300 0.061 0.000 1.158 6 M CA -0.960 54.273 55.300 -0.111 0.000 0.899 6 M CB 2.264 34.724 32.600 -0.232 0.000 1.687 6 M HN 0.827 nan 8.290 nan 0.000 0.455 7 G N 1.628 110.499 108.800 0.117 0.000 2.467 7 G HA2 0.492 4.394 3.960 -0.096 0.000 0.257 7 G HA3 0.492 4.394 3.960 -0.096 0.000 0.257 7 G C -1.406 173.667 174.900 0.288 0.000 1.227 7 G CA -0.354 44.882 45.100 0.227 0.000 0.835 7 G HN 0.561 nan 8.290 nan 0.000 0.556 8 L N 3.098 124.525 121.223 0.338 0.000 2.324 8 L HA 0.493 4.775 4.340 -0.096 0.000 0.274 8 L C -0.702 176.291 176.870 0.204 0.000 1.012 8 L CA -0.993 53.987 54.840 0.232 0.000 0.859 8 L CB 1.367 43.516 42.059 0.149 0.000 1.224 8 L HN 0.360 nan 8.230 nan 0.000 0.429 9 L N 6.472 127.787 121.223 0.154 0.000 2.268 9 L HA 0.474 4.757 4.340 -0.096 0.000 0.289 9 L C -0.837 176.097 176.870 0.107 0.000 1.064 9 L CA 0.059 54.985 54.840 0.143 0.000 0.824 9 L CB 1.082 43.201 42.059 0.100 0.000 1.202 9 L HN 0.379 nan 8.230 nan 0.000 0.433 10 V N 7.079 127.057 119.914 0.108 0.000 2.364 10 V HA 0.424 4.486 4.120 -0.096 0.000 0.272 10 V C 0.428 176.581 176.094 0.098 0.000 1.036 10 V CA -0.278 62.073 62.300 0.085 0.000 0.880 10 V CB 0.977 32.839 31.823 0.064 0.000 0.991 10 V HN 0.771 nan 8.190 nan 0.000 0.460 11 M N 3.952 123.621 119.600 0.115 0.000 2.578 11 M HA 0.885 5.308 4.480 -0.096 0.000 0.321 11 M C -0.192 176.177 176.300 0.115 0.000 1.182 11 M CA -0.437 54.910 55.300 0.078 0.000 0.965 11 M CB 2.326 34.974 32.600 0.081 0.000 1.694 11 M HN 0.710 nan 8.290 nan 0.000 0.461 12 A N 0.502 123.325 122.820 0.005 0.000 2.599 12 A HA 0.400 4.662 4.320 -0.096 0.000 0.290 12 A C -0.677 176.904 177.584 -0.006 0.000 1.101 12 A CA -0.659 51.445 52.037 0.113 0.000 0.674 12 A CB 0.309 19.401 19.000 0.153 0.000 1.277 12 A HN 0.921 nan 8.150 nan 0.000 0.419 13 Y N 1.241 121.590 120.300 0.081 0.000 2.165 13 Y HA 0.255 4.734 4.550 -0.118 0.000 0.286 13 Y C 1.263 177.256 175.900 0.156 0.000 1.155 13 Y CA 2.664 60.860 58.100 0.160 0.000 1.164 13 Y CB -0.063 38.589 38.460 0.320 0.000 0.978 13 Y HN 2.028 nan 8.280 nan 0.000 0.513 14 G N -0.397 108.565 108.800 0.270 0.000 2.697 14 G HA2 0.020 3.923 3.960 -0.096 0.000 0.686 14 G HA3 0.020 3.923 3.960 -0.096 0.000 0.686 14 G C -0.971 174.019 174.900 0.150 0.000 1.179 14 G CA -0.421 44.760 45.100 0.134 0.000 0.765 14 G HN 0.315 nan 8.290 nan 0.000 0.649 15 T N 3.645 118.111 114.554 -0.146 0.000 2.916 15 T HA 0.686 4.979 4.350 -0.096 0.000 0.298 15 T C -2.570 171.835 174.700 -0.492 0.000 1.031 15 T CA -0.772 61.110 62.100 -0.363 0.000 0.993 15 T CB 2.469 71.274 68.868 -0.106 0.000 1.045 15 T HN 0.510 nan 8.240 nan 0.000 0.454 16 P HA 0.099 nan 4.420 nan 0.000 0.267 16 P C -0.064 177.083 177.300 -0.256 0.000 1.201 16 P CA 0.044 62.919 63.100 -0.376 0.000 0.775 16 P CB 0.413 31.862 31.700 -0.419 0.000 0.854 17 Y N 1.007 121.187 120.300 -0.199 0.000 2.544 17 Y HA 0.011 4.504 4.550 -0.096 0.000 0.286 17 Y C 1.163 176.983 175.900 -0.133 0.000 1.141 17 Y CA 0.592 58.609 58.100 -0.137 0.000 1.299 17 Y CB 0.213 38.611 38.460 -0.103 0.000 1.030 17 Y HN 0.271 nan 8.280 nan 0.000 0.543 18 K N -1.109 119.282 120.400 -0.014 0.000 2.568 18 K HA 0.181 4.443 4.320 -0.096 0.000 0.273 18 K C -0.088 176.456 176.600 -0.093 0.000 0.951 18 K CA -0.717 55.544 56.287 -0.044 0.000 0.854 18 K CB 1.399 33.895 32.500 -0.007 0.000 1.424 18 K HN -0.100 nan 8.250 nan 0.000 0.427 19 E N 1.337 121.483 120.200 -0.089 0.000 2.153 19 E HA -0.223 4.069 4.350 -0.096 0.000 0.194 19 E C 1.205 177.780 176.600 -0.041 0.000 0.988 19 E CA 1.996 58.342 56.400 -0.090 0.000 0.811 19 E CB 0.199 29.867 29.700 -0.053 0.000 0.746 19 E HN 0.716 nan 8.360 nan 0.000 0.466 20 E N -0.110 120.077 120.200 -0.022 0.000 2.409 20 E HA -0.180 4.113 4.350 -0.096 0.000 0.198 20 E C 0.806 177.416 176.600 0.016 0.000 1.024 20 E CA 1.137 57.538 56.400 0.003 0.000 0.861 20 E CB 0.079 29.781 29.700 0.003 0.000 0.788 20 E HN 0.190 nan 8.360 nan 0.000 0.521 21 D N 0.436 120.836 120.400 -0.000 0.000 2.349 21 D HA 0.145 4.727 4.640 -0.096 0.000 0.214 21 D C 1.676 178.016 176.300 0.067 0.000 1.063 21 D CA 0.007 54.022 54.000 0.024 0.000 0.847 21 D CB 0.182 40.977 40.800 -0.009 0.000 0.933 21 D HN 0.300 nan 8.370 nan 0.000 0.513 22 I N 1.011 121.611 120.570 0.051 0.000 2.226 22 I HA -0.237 3.875 4.170 -0.096 0.000 0.245 22 I C 2.468 178.755 176.117 0.283 0.000 1.100 22 I CA 1.143 62.530 61.300 0.145 0.000 1.374 22 I CB -0.003 38.048 38.000 0.085 0.000 1.057 22 I HN -0.014 nan 8.210 nan 0.000 0.413 23 E N 1.050 121.378 120.200 0.213 0.000 2.051 23 E HA -0.305 3.987 4.350 -0.096 0.000 0.192 23 E C 2.302 179.043 176.600 0.234 0.000 0.991 23 E CA 1.291 57.825 56.400 0.223 0.000 0.799 23 E CB 0.041 29.822 29.700 0.135 0.000 0.748 23 E HN 0.173 nan 8.360 nan 0.000 0.449 24 R N -0.238 120.389 120.500 0.211 0.000 2.081 24 R HA -0.208 4.075 4.340 -0.096 0.000 0.235 24 R C 2.242 178.738 176.300 0.326 0.000 1.131 24 R CA 1.852 58.090 56.100 0.230 0.000 0.960 24 R CB -1.024 29.393 30.300 0.194 0.000 0.856 24 R HN 0.342 nan 8.270 nan 0.000 0.436 25 Y N -0.389 120.019 120.300 0.179 0.000 2.128 25 Y HA -0.298 4.208 4.550 -0.074 0.000 0.284 25 Y C 1.969 178.029 175.900 0.267 0.000 1.154 25 Y CA 2.002 60.215 58.100 0.188 0.000 1.149 25 Y CB -0.778 37.754 38.460 0.119 0.000 0.976 25 Y HN 0.207 nan 8.280 nan 0.000 0.505 26 Y N 1.037 121.411 120.300 0.123 0.000 2.181 26 Y HA -0.194 4.276 4.550 -0.133 0.000 0.288 26 Y C 2.542 178.451 175.900 0.015 0.000 1.146 26 Y CA 1.912 60.009 58.100 -0.005 0.000 1.164 26 Y CB -1.002 37.511 38.460 0.087 0.000 0.982 26 Y HN 0.199 nan 8.280 nan 0.000 0.515 27 T N -0.549 114.125 114.554 0.201 0.000 2.720 27 T HA -0.230 4.062 4.350 -0.096 0.000 0.268 27 T C 1.879 176.652 174.700 0.122 0.000 1.037 27 T CA 1.730 63.886 62.100 0.095 0.000 1.144 27 T CB -0.541 68.385 68.868 0.096 0.000 0.864 27 T HN 0.486 nan 8.240 nan 0.000 0.444 28 H N 0.997 120.128 119.070 0.102 0.000 2.321 28 H HA 0.019 4.513 4.556 -0.102 0.000 0.300 28 H C 2.273 177.636 175.328 0.059 0.000 1.087 28 H CA 1.424 57.547 56.048 0.125 0.000 1.319 28 H CB -0.446 29.468 29.762 0.253 0.000 1.379 28 H HN 0.344 nan 8.280 nan 0.000 0.501 29 I N 0.525 121.137 120.570 0.070 0.000 2.361 29 I HA -0.227 3.885 4.170 -0.096 0.000 0.251 29 I C 1.982 178.125 176.117 0.043 0.000 1.133 29 I CA 1.139 62.346 61.300 -0.154 0.000 1.413 29 I CB -0.136 37.680 38.000 -0.306 0.000 1.073 29 I HN 0.099 nan 8.210 nan 0.000 0.424 30 R N 0.985 121.530 120.500 0.075 0.000 2.363 30 R HA 0.120 4.402 4.340 -0.096 0.000 0.236 30 R C -0.131 176.185 176.300 0.026 0.000 0.966 30 R CA -0.143 55.994 56.100 0.061 0.000 1.100 30 R CB 0.156 30.460 30.300 0.007 0.000 1.125 30 R HN 0.103 nan 8.270 nan 0.000 0.514 31 R N -0.443 120.060 120.500 0.006 0.000 3.422 31 R HA -0.178 4.105 4.340 -0.096 0.000 0.267 31 R C 0.734 177.005 176.300 -0.048 0.000 1.074 31 R CA 0.937 57.015 56.100 -0.037 0.000 0.718 31 R CB -2.792 27.509 30.300 0.003 0.000 1.157 31 R HN 0.703 nan 8.270 nan 0.000 0.440 32 G N -1.086 107.683 108.800 -0.051 0.000 2.194 32 G HA2 -0.353 3.550 3.960 -0.096 0.000 0.236 32 G HA3 -0.353 3.550 3.960 -0.096 0.000 0.236 32 G C -0.036 174.847 174.900 -0.028 0.000 0.987 32 G CA 0.227 45.301 45.100 -0.042 0.000 0.635 32 G HN 0.326 nan 8.290 nan 0.000 0.520 33 R N 1.063 121.544 120.500 -0.031 0.000 2.205 33 R HA 0.530 4.812 4.340 -0.096 0.000 0.342 33 R C 0.505 176.758 176.300 -0.078 0.000 1.058 33 R CA -0.378 55.695 56.100 -0.045 0.000 0.904 33 R CB 0.838 31.112 30.300 -0.043 0.000 1.089 33 R HN 0.378 nan 8.270 nan 0.000 0.471 34 K N 4.744 125.104 120.400 -0.067 0.000 2.489 34 K HA 0.067 4.329 4.320 -0.096 0.000 0.278 34 K C -1.865 174.637 176.600 -0.164 0.000 1.000 34 K CA -1.180 55.056 56.287 -0.086 0.000 1.012 34 K CB 0.455 32.930 32.500 -0.042 0.000 0.903 34 K HN 0.315 nan 8.250 nan 0.000 0.485 35 P HA -0.001 nan 4.420 nan 0.000 0.271 35 P C -0.788 176.416 177.300 -0.159 0.000 1.218 35 P CA -0.017 62.865 63.100 -0.365 0.000 0.780 35 P CB 0.664 31.955 31.700 -0.682 0.000 0.901 36 E N 3.320 123.450 120.200 -0.117 0.000 2.418 36 E HA 0.003 4.296 4.350 -0.096 0.000 0.261 36 E C -1.490 175.094 176.600 -0.026 0.000 1.070 36 E CA -1.432 54.936 56.400 -0.053 0.000 0.931 36 E CB -0.445 29.232 29.700 -0.037 0.000 0.954 36 E HN 0.332 nan 8.360 nan 0.000 0.439 37 P HA -0.171 nan 4.420 nan 0.000 0.216 37 P C 0.672 177.988 177.300 0.027 0.000 1.150 37 P CA 1.437 64.545 63.100 0.015 0.000 0.843 37 P CB 0.331 32.038 31.700 0.012 0.000 0.787 38 E N -1.503 118.709 120.200 0.020 0.000 2.106 38 E HA -0.119 4.173 4.350 -0.096 0.000 0.192 38 E C 1.929 178.556 176.600 0.046 0.000 0.984 38 E CA 1.179 57.595 56.400 0.027 0.000 0.806 38 E CB -0.824 28.886 29.700 0.017 0.000 0.750 38 E HN 0.182 nan 8.360 nan 0.000 0.458 39 M N -0.082 119.548 119.600 0.050 0.000 2.132 39 M HA -0.021 4.402 4.480 -0.096 0.000 0.263 39 M C 2.248 178.678 176.300 0.216 0.000 1.065 39 M CA 0.978 56.340 55.300 0.104 0.000 1.122 39 M CB -1.035 31.587 32.600 0.036 0.000 1.365 39 M HN 0.187 nan 8.290 nan 0.000 0.411 40 L N 0.824 122.149 121.223 0.169 0.000 2.012 40 L HA -0.221 4.062 4.340 -0.096 0.000 0.210 40 L C 2.557 179.529 176.870 0.170 0.000 1.073 40 L CA 2.050 57.032 54.840 0.236 0.000 0.748 40 L CB -0.956 41.188 42.059 0.142 0.000 0.891 40 L HN 0.304 nan 8.230 nan 0.000 0.431 41 Q N -0.474 119.387 119.800 0.101 0.000 2.167 41 Q HA -0.191 4.091 4.340 -0.096 0.000 0.202 41 Q C 1.840 177.871 176.000 0.051 0.000 0.970 41 Q CA 1.864 57.709 55.803 0.069 0.000 0.855 41 Q CB -0.321 28.443 28.738 0.043 0.000 0.911 41 Q HN 0.579 nan 8.270 nan 0.000 0.438 42 D N -0.387 120.043 120.400 0.049 0.000 2.117 42 D HA -0.155 4.428 4.640 -0.096 0.000 0.197 42 D C 1.728 178.002 176.300 -0.043 0.000 0.987 42 D CA 0.912 54.913 54.000 0.003 0.000 0.829 42 D CB -0.196 40.608 40.800 0.007 0.000 0.961 42 D HN 0.268 nan 8.370 nan 0.000 0.460 43 L N 1.323 122.549 121.223 0.006 0.000 2.056 43 L HA -0.124 4.158 4.340 -0.096 0.000 0.207 43 L C 1.909 178.799 176.870 0.033 0.000 1.078 43 L CA 1.738 56.532 54.840 -0.077 0.000 0.749 43 L CB -0.338 41.662 42.059 -0.098 0.000 0.901 43 L HN -0.151 nan 8.230 nan 0.000 0.433 44 K N -0.441 120.034 120.400 0.125 0.000 2.063 44 K HA -0.193 4.069 4.320 -0.096 0.000 0.208 44 K C 1.746 178.401 176.600 0.092 0.000 1.048 44 K CA 1.663 58.047 56.287 0.162 0.000 0.928 44 K CB -0.322 32.240 32.500 0.102 0.000 0.713 44 K HN 0.364 nan 8.250 nan 0.000 0.442 45 D N 0.273 120.681 120.400 0.014 0.000 2.178 45 D HA -0.106 4.477 4.640 -0.096 0.000 0.201 45 D C 1.900 178.151 176.300 -0.082 0.000 0.980 45 D CA 1.002 54.988 54.000 -0.025 0.000 0.842 45 D CB -0.006 40.772 40.800 -0.037 0.000 0.948 45 D HN 0.168 nan 8.370 nan 0.000 0.472 46 R N -0.536 119.839 120.500 -0.210 0.000 2.075 46 R HA -0.111 4.171 4.340 -0.096 0.000 0.232 46 R C 2.260 178.398 176.300 -0.269 0.000 1.126 46 R CA 0.856 56.704 56.100 -0.420 0.000 0.963 46 R CB -0.348 29.411 30.300 -0.901 0.000 0.858 46 R HN 0.280 nan 8.270 nan 0.000 0.435 47 Y N 0.895 121.124 120.300 -0.118 0.000 2.224 47 Y HA -0.207 4.286 4.550 -0.096 0.000 0.289 47 Y C 2.407 178.285 175.900 -0.036 0.000 1.146 47 Y CA 1.416 59.481 58.100 -0.058 0.000 1.182 47 Y CB -0.296 38.134 38.460 -0.049 0.000 0.983 47 Y HN 0.178 nan 8.280 nan 0.000 0.524 48 E N 0.017 120.282 120.200 0.107 0.000 2.077 48 E HA -0.214 4.078 4.350 -0.096 0.000 0.193 48 E C 2.318 178.930 176.600 0.019 0.000 0.989 48 E CA 0.977 57.408 56.400 0.051 0.000 0.800 48 E CB -0.197 29.519 29.700 0.026 0.000 0.746 48 E HN 0.415 nan 8.360 nan 0.000 0.452 49 A N 1.239 124.056 122.820 -0.005 0.000 2.019 49 A HA -0.125 4.137 4.320 -0.096 0.000 0.219 49 A C 2.075 179.648 177.584 -0.017 0.000 1.164 49 A CA 1.293 53.309 52.037 -0.036 0.000 0.644 49 A CB -0.709 18.254 19.000 -0.061 0.000 0.805 49 A HN 0.534 nan 8.150 nan 0.000 0.449 50 I N -5.328 115.259 120.570 0.028 0.000 3.861 50 I HA 0.532 4.644 4.170 -0.096 0.000 0.329 50 I C 1.011 177.147 176.117 0.032 0.000 1.321 50 I CA 0.589 61.909 61.300 0.033 0.000 1.126 50 I CB 0.061 38.099 38.000 0.063 0.000 1.018 50 I HN 0.286 nan 8.210 nan 0.000 0.407 51 G N 0.604 109.421 108.800 0.027 0.000 2.184 51 G HA2 0.089 3.991 3.960 -0.096 0.000 0.206 51 G HA3 0.089 3.991 3.960 -0.096 0.000 0.206 51 G C 0.530 175.448 174.900 0.029 0.000 0.995 51 G CA -0.280 44.832 45.100 0.020 0.000 0.651 51 G HN 1.552 nan 8.290 nan 0.000 0.511 52 G N -1.445 107.389 108.800 0.055 0.000 2.640 52 G HA2 0.208 4.110 3.960 -0.096 0.000 0.686 52 G HA3 0.208 4.110 3.960 -0.096 0.000 0.686 52 G C 0.503 175.441 174.900 0.063 0.000 1.229 52 G CA -0.033 45.097 45.100 0.050 0.000 0.796 52 G HN 1.194 nan 8.290 nan 0.000 0.654 53 I N 0.712 121.286 120.570 0.006 0.000 2.546 53 I HA -0.064 4.048 4.170 -0.096 0.000 0.255 53 I C 2.466 178.526 176.117 -0.095 0.000 1.163 53 I CA 1.823 63.062 61.300 -0.101 0.000 1.457 53 I CB 0.011 37.743 38.000 -0.446 0.000 1.092 53 I HN 0.557 nan 8.210 nan 0.000 0.434 54 S N 1.602 117.261 115.700 -0.068 0.000 2.383 54 S HA -0.103 4.309 4.470 -0.096 0.000 0.229 54 S C -0.485 174.079 174.600 -0.059 0.000 1.030 54 S CA 1.587 59.751 58.200 -0.061 0.000 1.002 54 S CB -1.325 61.855 63.200 -0.033 0.000 0.829 54 S HN 0.439 nan 8.310 nan 0.000 0.467 55 P HA 0.046 nan 4.420 nan 0.000 0.223 55 P C 0.990 178.240 177.300 -0.084 0.000 1.151 55 P CA 0.519 63.587 63.100 -0.053 0.000 0.787 55 P CB -0.006 31.671 31.700 -0.038 0.000 0.788 56 L N -0.254 120.920 121.223 -0.081 0.000 2.027 56 L HA -0.069 4.213 4.340 -0.096 0.000 0.206 56 L C 2.462 179.293 176.870 -0.065 0.000 1.074 56 L CA 1.983 56.769 54.840 -0.090 0.000 0.745 56 L CB -1.808 40.303 42.059 0.086 0.000 0.898 56 L HN -0.098 nan 8.230 nan 0.000 0.433 57 A N -1.393 121.318 122.820 -0.181 0.000 2.067 57 A HA -0.153 4.109 4.320 -0.096 0.000 0.219 57 A C 2.139 179.551 177.584 -0.286 0.000 1.158 57 A CA 0.895 52.691 52.037 -0.402 0.000 0.661 57 A CB -0.324 17.970 19.000 -1.175 0.000 0.801 57 A HN 0.433 nan 8.150 nan 0.000 0.452 58 Q N -0.215 119.486 119.800 -0.166 0.000 2.224 58 Q HA -0.047 4.235 4.340 -0.096 0.000 0.203 58 Q C 1.971 177.954 176.000 -0.029 0.000 0.970 58 Q CA 1.022 56.786 55.803 -0.065 0.000 0.865 58 Q CB -0.393 28.322 28.738 -0.039 0.000 0.922 58 Q HN 0.805 nan 8.270 nan 0.000 0.445 59 I N 0.433 120.977 120.570 -0.043 0.000 2.226 59 I HA -0.248 3.865 4.170 -0.096 0.000 0.245 59 I C 2.066 178.221 176.117 0.063 0.000 1.100 59 I CA 1.349 62.642 61.300 -0.011 0.000 1.374 59 I CB -0.508 37.441 38.000 -0.085 0.000 1.057 59 I HN 0.117 nan 8.210 nan 0.000 0.413 60 T N 0.189 114.805 114.554 0.104 0.000 2.746 60 T HA -0.147 4.146 4.350 -0.096 0.000 0.267 60 T C 1.801 176.564 174.700 0.106 0.000 1.039 60 T CA 1.124 63.308 62.100 0.140 0.000 1.142 60 T CB -0.218 68.737 68.868 0.146 0.000 0.866 60 T HN 0.318 nan 8.240 nan 0.000 0.444 61 E N 1.076 121.324 120.200 0.080 0.000 2.070 61 E HA -0.205 4.088 4.350 -0.096 0.000 0.197 61 E C 2.344 179.000 176.600 0.094 0.000 1.004 61 E CA 1.328 57.786 56.400 0.096 0.000 0.805 61 E CB -0.298 29.462 29.700 0.100 0.000 0.744 61 E HN 0.421 nan 8.360 nan 0.000 0.451 62 Q N 0.947 120.791 119.800 0.073 0.000 2.119 62 Q HA -0.145 4.137 4.340 -0.096 0.000 0.201 62 Q C 2.056 178.125 176.000 0.115 0.000 0.972 62 Q CA 1.515 57.367 55.803 0.083 0.000 0.847 62 Q CB -0.035 28.730 28.738 0.045 0.000 0.903 62 Q HN 0.296 nan 8.270 nan 0.000 0.433 63 Q N -0.839 119.025 119.800 0.107 0.000 2.050 63 Q HA -0.149 4.133 4.340 -0.096 0.000 0.202 63 Q C 2.054 178.088 176.000 0.058 0.000 0.980 63 Q CA 1.507 57.371 55.803 0.102 0.000 0.840 63 Q CB -0.299 28.533 28.738 0.157 0.000 0.898 63 Q HN 0.498 nan 8.270 nan 0.000 0.424 64 A N 0.796 123.659 122.820 0.072 0.000 1.898 64 A HA -0.239 4.023 4.320 -0.096 0.000 0.216 64 A C 1.967 179.572 177.584 0.035 0.000 1.181 64 A CA 1.594 53.654 52.037 0.039 0.000 0.620 64 A CB -0.913 18.122 19.000 0.059 0.000 0.819 64 A HN 0.499 nan 8.150 nan 0.000 0.442 65 H N 0.372 119.438 119.070 -0.006 0.000 2.290 65 H HA -0.151 4.347 4.556 -0.096 0.000 0.298 65 H C 1.761 177.083 175.328 -0.010 0.000 1.087 65 H CA 2.098 58.140 56.048 -0.011 0.000 1.291 65 H CB -0.156 29.605 29.762 -0.002 0.000 1.369 65 H HN 0.397 nan 8.280 nan 0.000 0.492 66 N N 0.879 119.606 118.700 0.044 0.000 2.166 66 N HA -0.129 4.554 4.740 -0.096 0.000 0.186 66 N C 2.155 177.610 175.510 -0.092 0.000 1.019 66 N CA 0.875 53.907 53.050 -0.030 0.000 0.856 66 N CB -0.531 37.983 38.487 0.044 0.000 0.993 66 N HN 0.310 nan 8.380 nan 0.000 0.426 67 L N 1.611 122.776 121.223 -0.098 0.000 2.056 67 L HA -0.058 4.225 4.340 -0.096 0.000 0.207 67 L C 2.127 178.911 176.870 -0.144 0.000 1.078 67 L CA 1.692 56.452 54.840 -0.134 0.000 0.749 67 L CB -0.747 41.203 42.059 -0.183 0.000 0.901 67 L HN 0.214 nan 8.230 nan 0.000 0.433 68 E N -0.880 119.233 120.200 -0.145 0.000 2.058 68 E HA -0.338 3.955 4.350 -0.096 0.000 0.194 68 E C 2.180 178.715 176.600 -0.110 0.000 0.997 68 E CA 1.784 58.114 56.400 -0.117 0.000 0.801 68 E CB -0.185 29.450 29.700 -0.109 0.000 0.746 68 E HN 0.716 nan 8.360 nan 0.000 0.450 69 Q N -0.796 118.890 119.800 -0.190 0.000 2.079 69 Q HA -0.233 4.049 4.340 -0.096 0.000 0.200 69 Q C 2.124 178.099 176.000 -0.041 0.000 0.974 69 Q CA 1.817 57.532 55.803 -0.146 0.000 0.840 69 Q CB -0.158 28.430 28.738 -0.249 0.000 0.898 69 Q HN 0.374 nan 8.270 nan 0.000 0.430 70 H N -0.017 118.976 119.070 -0.128 0.000 2.326 70 H HA -0.037 4.461 4.556 -0.096 0.000 0.301 70 H C 1.840 177.116 175.328 -0.086 0.000 1.081 70 H CA 1.673 57.663 56.048 -0.097 0.000 1.334 70 H CB -0.208 29.486 29.762 -0.113 0.000 1.385 70 H HN 0.232 nan 8.280 nan 0.000 0.504 71 L N 0.098 121.225 121.223 -0.160 0.000 2.081 71 L HA -0.225 4.057 4.340 -0.096 0.000 0.212 71 L C 1.815 178.664 176.870 -0.035 0.000 1.080 71 L CA 1.413 56.139 54.840 -0.190 0.000 0.754 71 L CB -0.334 41.520 42.059 -0.340 0.000 0.893 71 L HN 0.375 nan 8.230 nan 0.000 0.433 72 N N -0.502 118.206 118.700 0.013 0.000 2.457 72 N HA -0.120 4.562 4.740 -0.096 0.000 0.180 72 N C 1.585 177.081 175.510 -0.023 0.000 1.050 72 N CA 0.766 53.843 53.050 0.045 0.000 0.906 72 N CB 0.066 38.578 38.487 0.041 0.000 0.968 72 N HN 0.444 nan 8.380 nan 0.000 0.445 73 E N 0.265 120.418 120.200 -0.080 0.000 2.170 73 E HA 0.033 4.325 4.350 -0.096 0.000 0.191 73 E C 1.704 178.234 176.600 -0.117 0.000 0.981 73 E CA 0.405 56.755 56.400 -0.084 0.000 0.830 73 E CB 0.141 29.795 29.700 -0.077 0.000 0.775 73 E HN 0.486 nan 8.360 nan 0.000 0.470 74 I N -0.849 119.601 120.570 -0.201 0.000 3.578 74 I HA 0.049 4.162 4.170 -0.096 0.000 0.295 74 I C -0.010 176.052 176.117 -0.092 0.000 1.280 74 I CA -0.198 60.992 61.300 -0.183 0.000 1.347 74 I CB 0.109 37.918 38.000 -0.318 0.000 1.051 74 I HN -0.091 nan 8.210 nan 0.000 0.460 75 Q N 0.994 120.762 119.800 -0.053 0.000 2.534 75 Q HA 0.403 4.685 4.340 -0.096 0.000 0.290 75 Q C -1.334 174.661 176.000 -0.010 0.000 0.991 75 Q CA -0.602 55.191 55.803 -0.018 0.000 0.783 75 Q CB 1.042 29.785 28.738 0.009 0.000 1.470 75 Q HN 0.200 nan 8.270 nan 0.000 0.406 76 D N -1.545 118.846 120.400 -0.014 0.000 2.692 76 D HA 0.160 4.742 4.640 -0.096 0.000 0.290 76 D C -0.205 176.074 176.300 -0.035 0.000 1.455 76 D CA -0.289 53.697 54.000 -0.023 0.000 0.796 76 D CB 0.239 41.026 40.800 -0.022 0.000 1.131 76 D HN 0.648 nan 8.370 nan 0.000 0.467 77 E N 0.179 120.357 120.200 -0.037 0.000 2.190 77 E HA 0.215 4.508 4.350 -0.096 0.000 0.191 77 E C 0.354 176.890 176.600 -0.107 0.000 0.978 77 E CA 0.560 56.926 56.400 -0.056 0.000 0.839 77 E CB 0.910 30.585 29.700 -0.042 0.000 0.787 77 E HN 0.367 nan 8.360 nan 0.000 0.473 78 I N 0.644 121.120 120.570 -0.156 0.000 2.545 78 I HA 0.192 4.305 4.170 -0.096 0.000 0.292 78 I C -0.602 175.322 176.117 -0.322 0.000 1.040 78 I CA -0.610 60.483 61.300 -0.344 0.000 1.068 78 I CB 2.481 40.078 38.000 -0.672 0.000 1.251 78 I HN -0.245 nan 8.210 nan 0.000 0.424 79 T N 5.721 120.095 114.554 -0.300 0.000 2.743 79 T HA 0.501 4.794 4.350 -0.096 0.000 0.292 79 T C -0.428 174.125 174.700 -0.245 0.000 0.972 79 T CA -0.232 61.762 62.100 -0.176 0.000 0.967 79 T CB 0.102 68.918 68.868 -0.086 0.000 0.926 79 T HN 0.094 nan 8.240 nan 0.000 0.459 80 F N 2.467 122.405 119.950 -0.021 0.000 2.375 80 F HA 0.503 4.972 4.527 -0.095 0.000 0.333 80 F C 0.822 176.618 175.800 -0.007 0.000 1.104 80 F CA -0.756 57.240 58.000 -0.005 0.000 1.149 80 F CB 1.051 40.038 39.000 -0.021 0.000 1.190 80 F HN 0.231 nan 8.300 nan 0.000 0.533 81 K N 1.980 122.513 120.400 0.222 0.000 2.463 81 K HA 0.740 5.002 4.320 -0.096 0.000 0.255 81 K C -1.136 175.523 176.600 0.098 0.000 0.942 81 K CA -0.650 55.696 56.287 0.098 0.000 0.814 81 K CB 1.322 33.868 32.500 0.076 0.000 1.122 81 K HN 0.751 nan 8.250 nan 0.000 0.425 82 A N 3.593 126.382 122.820 -0.051 0.000 2.316 82 A HA 0.500 4.763 4.320 -0.096 0.000 0.284 82 A C -1.428 176.019 177.584 -0.227 0.000 1.115 82 A CA -0.176 51.852 52.037 -0.016 0.000 0.812 82 A CB 0.161 19.147 19.000 -0.023 0.000 1.064 82 A HN 0.675 nan 8.150 nan 0.000 0.489 83 Y N 0.824 121.155 120.300 0.052 0.000 2.386 83 Y HA 0.451 4.943 4.550 -0.097 0.000 0.334 83 Y C -0.102 175.827 175.900 0.048 0.000 1.002 83 Y CA -0.499 57.631 58.100 0.050 0.000 1.068 83 Y CB 1.682 40.171 38.460 0.049 0.000 1.203 83 Y HN 0.529 nan 8.280 nan 0.000 0.443 84 I N 2.973 123.644 120.570 0.169 0.000 2.342 84 I HA 0.532 4.645 4.170 -0.096 0.000 0.291 84 I C 0.566 176.750 176.117 0.111 0.000 1.010 84 I CA -0.225 61.151 61.300 0.126 0.000 1.308 84 I CB 1.127 39.196 38.000 0.115 0.000 1.400 84 I HN 0.838 nan 8.210 nan 0.000 0.488 85 G N 7.427 116.272 108.800 0.075 0.000 2.644 85 G HA2 0.664 4.567 3.960 -0.096 0.000 0.300 85 G HA3 0.664 4.567 3.960 -0.096 0.000 0.300 85 G C -0.870 174.006 174.900 -0.040 0.000 1.395 85 G CA -0.448 44.673 45.100 0.034 0.000 0.964 85 G HN 0.395 nan 8.290 nan 0.000 0.511 86 L N 1.879 123.061 121.223 -0.067 0.000 2.334 86 L HA 0.530 4.813 4.340 -0.096 0.000 0.272 86 L C 1.532 178.261 176.870 -0.235 0.000 1.020 86 L CA -1.071 53.679 54.840 -0.150 0.000 0.812 86 L CB 2.056 44.049 42.059 -0.110 0.000 1.264 86 L HN 0.586 nan 8.230 nan 0.000 0.439 87 A N 0.283 122.824 122.820 -0.465 0.000 1.930 87 A HA -0.060 4.203 4.320 -0.096 0.000 0.215 87 A C 1.481 178.672 177.584 -0.655 0.000 1.176 87 A CA 1.084 52.705 52.037 -0.694 0.000 0.632 87 A CB -0.257 18.072 19.000 -1.120 0.000 0.819 87 A HN 0.822 nan 8.150 nan 0.000 0.445 88 H N -2.951 115.950 119.070 -0.282 0.000 3.058 88 H HA 0.453 4.962 4.556 -0.077 0.000 0.266 88 H C -0.946 174.260 175.328 -0.203 0.000 1.135 88 H CA -0.110 55.673 56.048 -0.442 0.000 1.174 88 H CB 0.850 30.406 29.762 -0.343 0.000 1.581 88 H HN 0.396 nan 8.280 nan 0.000 0.553 89 I N 0.752 121.153 120.570 -0.282 0.000 3.066 89 I HA 0.146 4.258 4.170 -0.096 0.000 0.307 89 I C -0.867 174.614 176.117 -1.060 0.000 1.366 89 I CA -0.754 60.231 61.300 -0.526 0.000 0.972 89 I CB 2.166 40.093 38.000 -0.122 0.000 1.307 89 I HN -0.101 nan 8.210 nan 0.000 0.470 90 E N 5.453 125.045 120.200 -1.014 0.000 2.392 90 E HA 0.231 4.523 4.350 -0.096 0.000 0.264 90 E C -2.255 174.155 176.600 -0.317 0.000 1.024 90 E CA -1.304 54.672 56.400 -0.707 0.000 0.903 90 E CB 0.099 29.560 29.700 -0.399 0.000 0.963 90 E HN 0.278 nan 8.360 nan 0.000 0.432 91 P HA 0.066 nan 4.420 nan 0.000 0.282 91 P C -0.877 176.340 177.300 -0.137 0.000 1.274 91 P CA -0.013 62.998 63.100 -0.150 0.000 0.770 91 P CB 0.266 31.944 31.700 -0.037 0.000 0.867 92 F N 2.053 121.983 119.950 -0.034 0.000 2.440 92 F HA 0.119 4.585 4.527 -0.101 0.000 0.323 92 F C 2.442 178.205 175.800 -0.062 0.000 1.192 92 F CA -0.135 57.820 58.000 -0.074 0.000 1.252 92 F CB -0.209 38.753 39.000 -0.064 0.000 1.214 92 F HN 0.261 nan 8.300 nan 0.000 0.578 93 I N 0.291 120.937 120.570 0.125 0.000 2.145 93 I HA -0.337 3.776 4.170 -0.096 0.000 0.244 93 I C 1.902 178.052 176.117 0.056 0.000 1.075 93 I CA 1.638 62.964 61.300 0.043 0.000 1.332 93 I CB -0.353 37.637 38.000 -0.018 0.000 1.033 93 I HN 0.635 nan 8.210 nan 0.000 0.410 94 E N 0.702 120.938 120.200 0.060 0.000 2.110 94 E HA -0.197 4.096 4.350 -0.096 0.000 0.193 94 E C 1.758 178.387 176.600 0.049 0.000 0.988 94 E CA 1.187 57.603 56.400 0.027 0.000 0.804 94 E CB -0.233 29.459 29.700 -0.013 0.000 0.745 94 E HN 0.466 nan 8.360 nan 0.000 0.458 95 D N 0.208 120.671 120.400 0.105 0.000 2.117 95 D HA -0.113 4.469 4.640 -0.096 0.000 0.198 95 D C 1.858 178.201 176.300 0.071 0.000 0.982 95 D CA 1.456 55.514 54.000 0.096 0.000 0.828 95 D CB -0.382 40.495 40.800 0.128 0.000 0.967 95 D HN 0.214 nan 8.370 nan 0.000 0.464 96 A N 0.763 123.629 122.820 0.076 0.000 1.902 96 A HA -0.130 4.133 4.320 -0.096 0.000 0.217 96 A C 2.537 180.098 177.584 -0.039 0.000 1.181 96 A CA 1.249 53.331 52.037 0.076 0.000 0.623 96 A CB -0.754 18.310 19.000 0.107 0.000 0.818 96 A HN 0.146 nan 8.150 nan 0.000 0.443 97 V N -0.134 119.763 119.914 -0.029 0.000 2.358 97 V HA -0.226 3.836 4.120 -0.096 0.000 0.246 97 V C 3.040 179.102 176.094 -0.054 0.000 1.047 97 V CA 1.830 64.091 62.300 -0.065 0.000 1.035 97 V CB -1.237 30.569 31.823 -0.028 0.000 0.658 97 V HN 0.611 nan 8.190 nan 0.000 0.452 98 A N -0.477 122.331 122.820 -0.020 0.000 1.933 98 A HA -0.283 3.980 4.320 -0.096 0.000 0.218 98 A C 2.298 179.896 177.584 0.023 0.000 1.175 98 A CA 2.061 54.099 52.037 0.002 0.000 0.628 98 A CB -0.475 18.528 19.000 0.004 0.000 0.814 98 A HN 0.624 nan 8.150 nan 0.000 0.444 99 E N -0.659 119.542 120.200 0.002 0.000 2.106 99 E HA -0.153 4.140 4.350 -0.096 0.000 0.192 99 E C 2.070 178.614 176.600 -0.093 0.000 0.984 99 E CA 1.054 57.475 56.400 0.035 0.000 0.806 99 E CB -0.188 29.608 29.700 0.160 0.000 0.750 99 E HN 0.657 nan 8.360 nan 0.000 0.458 100 M N 0.161 119.508 119.600 -0.422 0.000 2.080 100 M HA -0.218 4.204 4.480 -0.096 0.000 0.260 100 M C 2.529 178.722 176.300 -0.178 0.000 1.068 100 M CA 1.553 56.507 55.300 -0.576 0.000 1.109 100 M CB -0.763 31.467 32.600 -0.618 0.000 1.342 100 M HN 0.302 nan 8.290 nan 0.000 0.405 101 H N 0.844 119.821 119.070 -0.156 0.000 2.321 101 H HA -0.155 4.343 4.556 -0.096 0.000 0.300 101 H C 2.042 177.343 175.328 -0.045 0.000 1.087 101 H CA 1.903 57.903 56.048 -0.080 0.000 1.319 101 H CB -0.120 29.605 29.762 -0.062 0.000 1.379 101 H HN 0.320 nan 8.280 nan 0.000 0.501 102 K N 0.207 120.658 120.400 0.084 0.000 2.103 102 K HA -0.147 4.116 4.320 -0.096 0.000 0.207 102 K C 1.169 177.765 176.600 -0.007 0.000 1.048 102 K CA 1.937 58.256 56.287 0.053 0.000 0.930 102 K CB 0.037 32.583 32.500 0.077 0.000 0.716 102 K HN 0.234 nan 8.250 nan 0.000 0.444 103 D N -0.929 119.474 120.400 0.005 0.000 2.363 103 D HA 0.034 4.616 4.640 -0.096 0.000 0.220 103 D C 0.946 177.236 176.300 -0.016 0.000 0.994 103 D CA 1.084 55.106 54.000 0.036 0.000 0.890 103 D CB 0.540 41.429 40.800 0.148 0.000 0.906 103 D HN 0.561 nan 8.370 nan 0.000 0.530 104 G N 0.321 109.063 108.800 -0.097 0.000 2.159 104 G HA2 -0.232 3.671 3.960 -0.096 0.000 0.227 104 G HA3 -0.232 3.671 3.960 -0.096 0.000 0.227 104 G C 0.243 175.081 174.900 -0.104 0.000 0.986 104 G CA -0.422 44.607 45.100 -0.119 0.000 0.651 104 G HN 0.214 nan 8.290 nan 0.000 0.523 105 I N 2.251 122.764 120.570 -0.094 0.000 2.618 105 I HA 0.228 4.341 4.170 -0.096 0.000 0.284 105 I C 1.816 177.882 176.117 -0.085 0.000 1.146 105 I CA 1.517 62.775 61.300 -0.070 0.000 1.425 105 I CB 0.764 38.718 38.000 -0.078 0.000 1.383 105 I HN 0.359 nan 8.210 nan 0.000 0.562 106 T N 1.286 115.806 114.554 -0.056 0.000 2.975 106 T HA 0.224 4.517 4.350 -0.096 0.000 0.257 106 T C 0.413 175.103 174.700 -0.016 0.000 1.003 106 T CA -0.252 61.825 62.100 -0.039 0.000 0.932 106 T CB 0.626 69.470 68.868 -0.040 0.000 1.087 106 T HN 0.607 nan 8.240 nan 0.000 0.512 107 E N 0.274 120.465 120.200 -0.015 0.000 2.263 107 E HA 0.651 4.943 4.350 -0.096 0.000 0.268 107 E C -1.720 174.889 176.600 0.015 0.000 0.884 107 E CA -0.850 55.549 56.400 -0.001 0.000 0.766 107 E CB 2.013 31.706 29.700 -0.013 0.000 1.196 107 E HN 0.413 nan 8.360 nan 0.000 0.416 108 A N 2.957 125.799 122.820 0.037 0.000 2.556 108 A HA 0.695 4.957 4.320 -0.096 0.000 0.294 108 A C -1.600 176.040 177.584 0.092 0.000 1.091 108 A CA -0.654 51.427 52.037 0.072 0.000 0.704 108 A CB 2.075 21.106 19.000 0.050 0.000 1.300 108 A HN 0.406 nan 8.150 nan 0.000 0.406 109 V N 1.425 121.420 119.914 0.136 0.000 2.555 109 V HA 0.799 4.861 4.120 -0.096 0.000 0.302 109 V C -0.023 176.128 176.094 0.096 0.000 1.038 109 V CA 0.275 62.645 62.300 0.117 0.000 0.887 109 V CB 1.945 33.855 31.823 0.145 0.000 0.991 109 V HN 1.591 nan 8.190 nan 0.000 0.434 110 S N 6.947 122.697 115.700 0.083 0.000 2.568 110 S HA 0.828 5.240 4.470 -0.096 0.000 0.302 110 S C -0.746 173.902 174.600 0.081 0.000 1.082 110 S CA -0.701 57.551 58.200 0.086 0.000 1.009 110 S CB 1.905 65.167 63.200 0.103 0.000 1.069 110 S HN 1.037 nan 8.310 nan 0.000 0.500 111 I N 1.583 122.202 120.570 0.082 0.000 2.752 111 I HA 0.553 4.666 4.170 -0.096 0.000 0.295 111 I C -1.674 174.553 176.117 0.184 0.000 1.219 111 I CA -1.018 60.341 61.300 0.099 0.000 1.030 111 I CB 2.037 39.998 38.000 -0.064 0.000 1.259 111 I HN 0.627 nan 8.210 nan 0.000 0.423 112 V N 7.412 127.517 119.914 0.318 0.000 2.481 112 V HA 0.286 4.349 4.120 -0.096 0.000 0.286 112 V C 0.438 176.831 176.094 0.499 0.000 1.042 112 V CA -0.599 61.931 62.300 0.383 0.000 0.928 112 V CB 1.587 33.651 31.823 0.403 0.000 0.986 112 V HN 0.545 nan 8.190 nan 0.000 0.462 113 L N 4.760 126.236 121.223 0.421 0.000 2.533 113 L HA 0.513 4.796 4.340 -0.096 0.000 0.239 113 L C 0.439 177.598 176.870 0.481 0.000 1.376 113 L CA 0.199 55.342 54.840 0.504 0.000 1.240 113 L CB -0.390 41.898 42.059 0.381 0.000 1.487 113 L HN 0.797 nan 8.230 nan 0.000 0.419 114 A N 1.290 124.364 122.820 0.424 0.000 2.513 114 A HA 0.489 4.751 4.320 -0.096 0.000 0.285 114 A C -2.277 175.117 177.584 -0.316 0.000 1.047 114 A CA -0.679 51.427 52.037 0.115 0.000 0.864 114 A CB 1.158 20.254 19.000 0.160 0.000 1.373 114 A HN 0.097 nan 8.150 nan 0.000 0.403 115 P HA -0.012 nan 4.420 nan 0.000 0.231 115 P C 0.062 176.817 177.300 -0.910 0.000 1.168 115 P CA 1.055 63.026 63.100 -1.882 0.000 0.779 115 P CB -0.053 30.517 31.700 -1.882 0.000 0.844 116 H N -0.872 118.100 119.070 -0.163 0.000 2.458 116 H HA 0.363 4.861 4.556 -0.097 0.000 0.330 116 H C -0.342 175.106 175.328 0.200 0.000 1.111 116 H CA -0.908 55.185 56.048 0.076 0.000 1.245 116 H CB 0.578 30.407 29.762 0.111 0.000 1.456 116 H HN -0.090 nan 8.280 nan 0.000 0.488 117 F N 2.060 122.149 119.950 0.233 0.000 2.471 117 F HA 0.322 4.796 4.527 -0.087 0.000 0.353 117 F C 0.369 176.260 175.800 0.151 0.000 1.113 117 F CA 0.450 58.540 58.000 0.150 0.000 1.262 117 F CB 0.584 39.671 39.000 0.144 0.000 1.146 117 F HN 0.473 nan 8.300 nan 0.000 0.578 118 S N 2.209 117.345 115.700 -0.941 0.000 2.607 118 S HA 0.314 4.727 4.470 -0.096 0.000 0.273 118 S C 0.497 174.362 174.600 -1.226 0.000 1.148 118 S CA -0.073 57.568 58.200 -0.931 0.000 0.833 118 S CB 1.278 63.932 63.200 -0.909 0.000 1.130 118 S HN 0.838 nan 8.310 nan 0.000 0.470 119 T N 0.136 114.301 114.554 -0.649 0.000 2.985 119 T HA 0.064 4.357 4.350 -0.096 0.000 0.266 119 T C 1.470 175.960 174.700 -0.349 0.000 1.076 119 T CA 0.796 62.645 62.100 -0.418 0.000 1.135 119 T CB -0.488 68.262 68.868 -0.198 0.000 0.890 119 T HN 0.523 nan 8.240 nan 0.000 0.480 120 F N 2.502 122.162 119.950 -0.484 0.000 2.335 120 F HA 0.096 4.575 4.527 -0.079 0.000 0.296 120 F C 2.303 177.856 175.800 -0.411 0.000 1.091 120 F CA 1.022 58.794 58.000 -0.380 0.000 1.399 120 F CB 0.231 39.026 39.000 -0.341 0.000 1.067 120 F HN 0.347 nan 8.300 nan 0.000 0.520 121 S N -1.071 114.357 115.700 -0.453 0.000 2.885 121 S HA 0.021 4.434 4.470 -0.096 0.000 0.172 121 S C 1.774 175.658 174.600 -1.193 0.000 0.703 121 S CA 0.650 58.359 58.200 -0.818 0.000 0.820 121 S CB -0.756 62.168 63.200 -0.460 0.000 0.766 121 S HN 0.008 nan 8.310 nan 0.000 0.605 122 V N 2.963 122.401 119.914 -0.794 0.000 2.250 122 V HA -0.273 3.790 4.120 -0.096 0.000 0.250 122 V C 3.042 178.952 176.094 -0.306 0.000 1.060 122 V CA 2.610 64.632 62.300 -0.464 0.000 1.030 122 V CB -1.204 30.500 31.823 -0.200 0.000 0.643 122 V HN 0.673 nan 8.190 nan 0.000 0.445 123 Q N -0.479 119.085 119.800 -0.393 0.000 2.084 123 Q HA -0.231 4.051 4.340 -0.096 0.000 0.202 123 Q C 2.474 178.405 176.000 -0.115 0.000 0.978 123 Q CA 2.086 57.825 55.803 -0.108 0.000 0.844 123 Q CB -0.253 28.430 28.738 -0.090 0.000 0.898 123 Q HN 0.619 nan 8.270 nan 0.000 0.426 124 S N -0.907 114.643 115.700 -0.251 0.000 2.382 124 S HA -0.150 4.262 4.470 -0.096 0.000 0.228 124 S C 1.684 176.303 174.600 0.032 0.000 1.027 124 S CA 1.031 59.137 58.200 -0.156 0.000 0.991 124 S CB -0.323 62.714 63.200 -0.271 0.000 0.823 124 S HN 0.535 nan 8.310 nan 0.000 0.469 125 Y N 2.250 122.501 120.300 -0.082 0.000 2.181 125 Y HA 0.044 4.532 4.550 -0.103 0.000 0.288 125 Y C 2.521 178.419 175.900 -0.004 0.000 1.146 125 Y CA 0.713 58.788 58.100 -0.042 0.000 1.164 125 Y CB -1.418 37.037 38.460 -0.009 0.000 0.982 125 Y HN 0.309 nan 8.280 nan 0.000 0.515 126 N N 0.402 119.206 118.700 0.174 0.000 2.142 126 N HA -0.152 4.530 4.740 -0.096 0.000 0.186 126 N C 1.919 177.481 175.510 0.085 0.000 1.023 126 N CA 1.237 54.364 53.050 0.130 0.000 0.852 126 N CB -0.396 38.172 38.487 0.135 0.000 0.998 126 N HN 0.370 nan 8.380 nan 0.000 0.424 127 K N 1.293 121.729 120.400 0.060 0.000 2.057 127 K HA -0.044 4.218 4.320 -0.096 0.000 0.207 127 K C 1.958 178.572 176.600 0.024 0.000 1.049 127 K CA 0.985 57.292 56.287 0.033 0.000 0.931 127 K CB 0.068 32.573 32.500 0.008 0.000 0.714 127 K HN 0.060 nan 8.250 nan 0.000 0.440 128 R N 0.043 120.561 120.500 0.030 0.000 2.091 128 R HA -0.129 4.153 4.340 -0.096 0.000 0.238 128 R C 2.422 178.730 176.300 0.014 0.000 1.136 128 R CA 1.438 57.545 56.100 0.012 0.000 0.959 128 R CB -0.381 29.928 30.300 0.014 0.000 0.856 128 R HN 0.285 nan 8.270 nan 0.000 0.437 129 A N 1.412 124.255 122.820 0.038 0.000 1.877 129 A HA -0.197 4.066 4.320 -0.096 0.000 0.216 129 A C 1.909 179.506 177.584 0.021 0.000 1.186 129 A CA 1.479 53.535 52.037 0.032 0.000 0.620 129 A CB -0.268 18.765 19.000 0.054 0.000 0.822 129 A HN 0.212 nan 8.150 nan 0.000 0.443 130 K N -0.347 120.070 120.400 0.028 0.000 2.097 130 K HA -0.123 4.140 4.320 -0.096 0.000 0.205 130 K C 1.969 178.573 176.600 0.005 0.000 1.050 130 K CA 1.479 57.778 56.287 0.021 0.000 0.938 130 K CB -0.158 32.360 32.500 0.029 0.000 0.718 130 K HN 0.604 nan 8.250 nan 0.000 0.442 131 E N 0.655 120.855 120.200 -0.000 0.000 2.110 131 E HA -0.221 4.072 4.350 -0.096 0.000 0.193 131 E C 1.983 178.568 176.600 -0.024 0.000 0.988 131 E CA 1.073 57.465 56.400 -0.013 0.000 0.804 131 E CB 0.096 29.785 29.700 -0.018 0.000 0.745 131 E HN 0.219 nan 8.360 nan 0.000 0.458 132 E N 0.933 121.118 120.200 -0.025 0.000 2.072 132 E HA -0.139 4.153 4.350 -0.096 0.000 0.191 132 E C 1.835 178.405 176.600 -0.049 0.000 0.985 132 E CA 1.282 57.658 56.400 -0.040 0.000 0.801 132 E CB -0.168 29.512 29.700 -0.033 0.000 0.750 132 E HN 0.222 nan 8.360 nan 0.000 0.452 133 A N 1.120 123.923 122.820 -0.028 0.000 1.908 133 A HA -0.232 4.030 4.320 -0.096 0.000 0.218 133 A C 2.230 179.797 177.584 -0.029 0.000 1.181 133 A CA 1.792 53.816 52.037 -0.021 0.000 0.627 133 A CB -0.715 18.288 19.000 0.005 0.000 0.818 133 A HN 0.368 nan 8.150 nan 0.000 0.445 134 E N 0.433 120.619 120.200 -0.023 0.000 2.077 134 E HA -0.208 4.085 4.350 -0.096 0.000 0.193 134 E C 1.906 178.480 176.600 -0.043 0.000 0.989 134 E CA 1.503 57.890 56.400 -0.022 0.000 0.800 134 E CB -0.237 29.455 29.700 -0.014 0.000 0.746 134 E HN 0.643 nan 8.360 nan 0.000 0.452 135 K N 0.039 120.405 120.400 -0.057 0.000 2.103 135 K HA -0.118 4.145 4.320 -0.096 0.000 0.207 135 K C 2.340 178.873 176.600 -0.113 0.000 1.048 135 K CA 1.250 57.494 56.287 -0.072 0.000 0.930 135 K CB -0.075 32.382 32.500 -0.072 0.000 0.716 135 K HN 0.185 nan 8.250 nan 0.000 0.444 136 L N -0.428 120.689 121.223 -0.176 0.000 2.209 136 L HA 0.069 4.352 4.340 -0.096 0.000 0.207 136 L C 0.961 177.687 176.870 -0.240 0.000 1.094 136 L CA 0.317 54.941 54.840 -0.360 0.000 0.790 136 L CB -0.422 41.239 42.059 -0.662 0.000 0.932 136 L HN 0.351 nan 8.230 nan 0.000 0.447 137 G N -0.901 107.851 108.800 -0.081 0.000 2.755 137 G HA2 0.067 3.969 3.960 -0.096 0.000 0.686 137 G HA3 0.067 3.969 3.960 -0.096 0.000 0.686 137 G C 0.594 175.580 174.900 0.145 0.000 1.427 137 G CA -0.384 44.733 45.100 0.029 0.000 0.873 137 G HN 0.700 nan 8.290 nan 0.000 0.580 138 G N -1.804 107.053 108.800 0.095 0.000 2.179 138 G HA2 0.180 4.083 3.960 -0.096 0.000 0.257 138 G HA3 0.180 4.083 3.960 -0.096 0.000 0.257 138 G C 0.229 175.173 174.900 0.073 0.000 1.010 138 G CA 1.440 46.588 45.100 0.079 0.000 0.736 138 G HN 2.341 nan 8.290 nan 0.000 0.513 139 L N 0.474 121.748 121.223 0.084 0.000 2.493 139 L HA 0.857 5.139 4.340 -0.096 0.000 0.265 139 L C -0.046 176.848 176.870 0.040 0.000 0.954 139 L CA 0.261 55.139 54.840 0.064 0.000 0.844 139 L CB 2.184 44.315 42.059 0.120 0.000 1.302 139 L HN 0.692 nan 8.230 nan 0.000 0.405 140 T N 2.417 116.987 114.554 0.026 0.000 2.907 140 T HA 0.823 5.116 4.350 -0.096 0.000 0.292 140 T C -0.490 174.227 174.700 0.028 0.000 1.043 140 T CA -0.618 61.497 62.100 0.025 0.000 1.003 140 T CB 1.448 70.329 68.868 0.022 0.000 1.084 140 T HN 0.550 nan 8.240 nan 0.000 0.483 141 I N 1.430 122.020 120.570 0.033 0.000 2.498 141 I HA 0.436 4.549 4.170 -0.096 0.000 0.290 141 I C -0.072 176.075 176.117 0.050 0.000 1.032 141 I CA -0.837 60.489 61.300 0.043 0.000 1.073 141 I CB 2.443 40.470 38.000 0.045 0.000 1.251 141 I HN 0.716 nan 8.210 nan 0.000 0.426 142 T N 4.029 118.617 114.554 0.057 0.000 2.794 142 T HA 0.509 4.802 4.350 -0.096 0.000 0.280 142 T C -0.547 174.197 174.700 0.073 0.000 0.987 142 T CA -0.262 61.874 62.100 0.060 0.000 0.993 142 T CB 0.848 69.749 68.868 0.054 0.000 0.939 142 T HN 0.555 nan 8.240 nan 0.000 0.449 143 S N 3.085 118.833 115.700 0.081 0.000 2.473 143 S HA 0.501 4.914 4.470 -0.096 0.000 0.307 143 S C -0.262 174.408 174.600 0.117 0.000 1.094 143 S CA -0.705 57.557 58.200 0.103 0.000 1.070 143 S CB 1.529 64.800 63.200 0.118 0.000 1.019 143 S HN 0.671 nan 8.310 nan 0.000 0.480 144 V N 3.663 123.655 119.914 0.131 0.000 2.655 144 V HA 0.086 4.149 4.120 -0.096 0.000 0.300 144 V C 1.081 177.315 176.094 0.232 0.000 1.044 144 V CA 0.500 62.900 62.300 0.168 0.000 1.095 144 V CB 0.653 32.580 31.823 0.173 0.000 0.952 144 V HN 0.972 nan 8.190 nan 0.000 0.485 145 E N 1.912 122.251 120.200 0.232 0.000 2.290 145 E HA 0.133 4.425 4.350 -0.096 0.000 0.197 145 E C 0.426 177.244 176.600 0.363 0.000 0.948 145 E CA 0.662 57.242 56.400 0.300 0.000 0.895 145 E CB 0.780 30.554 29.700 0.124 0.000 0.865 145 E HN 0.824 nan 8.360 nan 0.000 0.486 146 S N -0.587 115.291 115.700 0.297 0.000 2.588 146 S HA 0.374 4.787 4.470 -0.096 0.000 0.269 146 S C -1.234 173.525 174.600 0.264 0.000 1.157 146 S CA -1.030 57.319 58.200 0.249 0.000 0.824 146 S CB 0.503 63.915 63.200 0.354 0.000 1.126 146 S HN 0.390 nan 8.310 nan 0.000 0.464 147 W N 0.342 121.703 121.300 0.101 0.000 0.985 147 W HA 0.161 4.765 4.660 -0.094 0.000 0.171 147 W C 0.357 176.846 176.519 -0.051 0.000 0.701 147 W CA -0.170 57.152 57.345 -0.038 0.000 0.807 147 W CB -1.374 28.039 29.460 -0.080 0.000 0.801 147 W HN 0.905 nan 8.180 nan 0.000 0.401 148 Y N 2.396 122.600 120.300 -0.159 0.000 2.403 148 Y HA -0.128 4.366 4.550 -0.093 0.000 0.291 148 Y C 1.586 177.695 175.900 0.349 0.000 1.143 148 Y CA 1.959 60.077 58.100 0.031 0.000 1.257 148 Y CB -0.891 37.504 38.460 -0.108 0.000 0.984 148 Y HN -0.101 nan 8.280 nan 0.000 0.550 149 D N -0.176 119.880 120.400 -0.575 0.000 2.342 149 D HA 0.006 4.588 4.640 -0.096 0.000 0.221 149 D C -0.019 176.276 176.300 -0.009 0.000 1.101 149 D CA -0.092 53.708 54.000 -0.333 0.000 0.837 149 D CB -0.452 39.993 40.800 -0.592 0.000 0.938 149 D HN 0.427 nan 8.370 nan 0.000 0.508 150 E N 1.800 122.093 120.200 0.155 0.000 2.415 150 E HA 0.074 4.367 4.350 -0.096 0.000 0.260 150 E C -1.741 174.997 176.600 0.230 0.000 1.016 150 E CA -1.708 54.810 56.400 0.197 0.000 0.924 150 E CB 1.300 31.157 29.700 0.262 0.000 0.961 150 E HN -0.097 nan 8.360 nan 0.000 0.459 151 P HA -0.156 nan 4.420 nan 0.000 0.216 151 P C 0.385 177.784 177.300 0.164 0.000 1.150 151 P CA 1.602 64.780 63.100 0.131 0.000 0.837 151 P CB 0.209 31.958 31.700 0.082 0.000 0.786 152 K N -2.037 118.469 120.400 0.178 0.000 2.211 152 K HA -0.121 4.142 4.320 -0.096 0.000 0.203 152 K C 1.892 178.682 176.600 0.316 0.000 1.050 152 K CA 0.981 57.383 56.287 0.192 0.000 0.945 152 K CB -0.515 32.070 32.500 0.142 0.000 0.732 152 K HN 0.129 nan 8.250 nan 0.000 0.451 153 F N 1.086 121.181 119.950 0.241 0.000 2.187 153 F HA -0.122 4.346 4.527 -0.098 0.000 0.295 153 F C 1.803 177.842 175.800 0.397 0.000 1.091 153 F CA 0.773 59.003 58.000 0.382 0.000 1.308 153 F CB -0.353 38.957 39.000 0.517 0.000 1.030 153 F HN -0.312 nan 8.300 nan 0.000 0.487 154 V N 0.084 120.109 119.914 0.185 0.000 2.332 154 V HA -0.348 3.715 4.120 -0.096 0.000 0.248 154 V C 2.346 178.476 176.094 0.061 0.000 1.055 154 V CA 2.507 64.838 62.300 0.052 0.000 1.038 154 V CB -1.269 30.614 31.823 0.101 0.000 0.651 154 V HN 0.424 nan 8.190 nan 0.000 0.450 155 T N -1.169 113.443 114.554 0.096 0.000 2.867 155 T HA -0.199 4.094 4.350 -0.096 0.000 0.268 155 T C 1.656 176.373 174.700 0.029 0.000 1.057 155 T CA 1.736 63.871 62.100 0.058 0.000 1.136 155 T CB -0.355 68.554 68.868 0.069 0.000 0.874 155 T HN 0.617 nan 8.240 nan 0.000 0.466 156 Y N 0.305 120.587 120.300 -0.031 0.000 2.053 156 Y HA -0.254 4.239 4.550 -0.096 0.000 0.277 156 Y C 2.013 177.795 175.900 -0.196 0.000 1.159 156 Y CA 1.345 59.364 58.100 -0.135 0.000 1.125 156 Y CB -0.518 37.850 38.460 -0.154 0.000 0.969 156 Y HN 0.275 nan 8.280 nan 0.000 0.492 157 W N -0.915 120.302 121.300 -0.139 0.000 2.418 157 W HA -0.113 4.490 4.660 -0.095 0.000 0.292 157 W C 2.452 178.839 176.519 -0.220 0.000 1.213 157 W CA 1.214 58.431 57.345 -0.213 0.000 1.283 157 W CB -0.467 28.888 29.460 -0.175 0.000 1.119 157 W HN -0.133 nan 8.180 nan 0.000 0.542 158 V N 0.546 120.488 119.914 0.047 0.000 2.287 158 V HA -0.331 3.732 4.120 -0.096 0.000 0.248 158 V C 1.737 177.789 176.094 -0.070 0.000 1.053 158 V CA 2.214 64.498 62.300 -0.027 0.000 1.027 158 V CB -0.751 31.050 31.823 -0.036 0.000 0.646 158 V HN 0.070 nan 8.190 nan 0.000 0.447 159 D N -0.547 119.780 120.400 -0.122 0.000 2.117 159 D HA -0.098 4.485 4.640 -0.096 0.000 0.198 159 D C 2.435 178.636 176.300 -0.164 0.000 0.982 159 D CA 0.795 54.711 54.000 -0.141 0.000 0.828 159 D CB -0.274 40.428 40.800 -0.163 0.000 0.967 159 D HN 0.247 nan 8.370 nan 0.000 0.464 160 R N 0.540 120.879 120.500 -0.268 0.000 2.081 160 R HA -0.039 4.244 4.340 -0.096 0.000 0.235 160 R C 2.393 178.678 176.300 -0.025 0.000 1.131 160 R CA 0.380 56.358 56.100 -0.203 0.000 0.960 160 R CB -1.100 28.995 30.300 -0.341 0.000 0.856 160 R HN 0.187 nan 8.270 nan 0.000 0.436 161 V N 1.647 121.585 119.914 0.040 0.000 2.358 161 V HA -0.220 3.842 4.120 -0.096 0.000 0.246 161 V C 2.288 178.422 176.094 0.067 0.000 1.047 161 V CA 1.657 64.008 62.300 0.086 0.000 1.035 161 V CB -0.390 31.457 31.823 0.039 0.000 0.658 161 V HN 0.303 nan 8.190 nan 0.000 0.452 162 K N 0.080 120.466 120.400 -0.023 0.000 2.063 162 K HA -0.220 4.043 4.320 -0.096 0.000 0.208 162 K C 2.103 178.705 176.600 0.002 0.000 1.048 162 K CA 1.912 58.179 56.287 -0.033 0.000 0.928 162 K CB -0.203 32.260 32.500 -0.061 0.000 0.713 162 K HN 0.588 nan 8.250 nan 0.000 0.442 163 E N -0.148 120.040 120.200 -0.020 0.000 2.150 163 E HA -0.106 4.187 4.350 -0.096 0.000 0.193 163 E C 1.893 178.472 176.600 -0.035 0.000 0.985 163 E CA 1.196 57.579 56.400 -0.028 0.000 0.814 163 E CB -0.014 29.660 29.700 -0.044 0.000 0.752 163 E HN 0.211 nan 8.360 nan 0.000 0.466 164 T N 0.262 114.798 114.554 -0.029 0.000 2.737 164 T HA -0.141 4.151 4.350 -0.096 0.000 0.265 164 T C 1.387 175.935 174.700 -0.253 0.000 1.038 164 T CA 1.071 63.083 62.100 -0.147 0.000 1.144 164 T CB -0.339 68.457 68.868 -0.120 0.000 0.866 164 T HN 0.191 nan 8.240 nan 0.000 0.434 165 Y N 1.378 121.543 120.300 -0.225 0.000 2.224 165 Y HA 0.052 4.544 4.550 -0.097 0.000 0.289 165 Y C 2.631 178.433 175.900 -0.164 0.000 1.146 165 Y CA 0.576 58.548 58.100 -0.214 0.000 1.182 165 Y CB -0.637 37.730 38.460 -0.154 0.000 0.983 165 Y HN 0.196 nan 8.280 nan 0.000 0.524 166 A N -0.590 122.243 122.820 0.022 0.000 2.015 166 A HA -0.185 4.077 4.320 -0.096 0.000 0.219 166 A C 2.393 179.950 177.584 -0.046 0.000 1.163 166 A CA 1.704 53.735 52.037 -0.011 0.000 0.646 166 A CB -1.001 17.992 19.000 -0.011 0.000 0.806 166 A HN 0.464 nan 8.150 nan 0.000 0.448 167 S N -0.757 114.890 115.700 -0.088 0.000 2.474 167 S HA 0.051 4.464 4.470 -0.096 0.000 0.235 167 S C 0.932 175.471 174.600 -0.101 0.000 0.997 167 S CA 0.369 58.517 58.200 -0.087 0.000 0.949 167 S CB -0.553 62.589 63.200 -0.096 0.000 0.766 167 S HN 0.500 nan 8.310 nan 0.000 0.517 168 M N 2.798 122.297 119.600 -0.168 0.000 2.250 168 M HA 0.371 4.794 4.480 -0.096 0.000 0.344 168 M C -2.244 174.027 176.300 -0.048 0.000 1.150 168 M CA -2.207 53.007 55.300 -0.144 0.000 1.147 168 M CB 0.454 32.910 32.600 -0.239 0.000 1.498 168 M HN 0.040 nan 8.290 nan 0.000 0.461 169 P HA 0.057 nan 4.420 nan 0.000 0.270 169 P C -0.460 176.840 177.300 -0.000 0.000 1.223 169 P CA 0.045 63.150 63.100 0.007 0.000 0.785 169 P CB 0.444 32.160 31.700 0.026 0.000 0.923 170 E N 1.237 121.440 120.200 0.004 0.000 2.114 170 E HA -0.263 4.029 4.350 -0.096 0.000 0.199 170 E C 1.424 178.030 176.600 0.010 0.000 1.008 170 E CA 2.177 58.581 56.400 0.006 0.000 0.810 170 E CB -0.614 29.091 29.700 0.007 0.000 0.739 170 E HN 0.609 nan 8.360 nan 0.000 0.456 171 D N 0.757 121.165 120.400 0.014 0.000 2.183 171 D HA -0.168 4.415 4.640 -0.096 0.000 0.203 171 D C 1.446 177.758 176.300 0.021 0.000 0.969 171 D CA 1.003 55.014 54.000 0.017 0.000 0.842 171 D CB -0.429 40.383 40.800 0.021 0.000 0.957 171 D HN 0.304 nan 8.370 nan 0.000 0.484 172 E N 0.189 120.400 120.200 0.019 0.000 2.072 172 E HA -0.141 4.151 4.350 -0.096 0.000 0.191 172 E C 2.204 178.788 176.600 -0.026 0.000 0.985 172 E CA 0.618 57.023 56.400 0.008 0.000 0.801 172 E CB -0.067 29.643 29.700 0.018 0.000 0.750 172 E HN 0.164 nan 8.360 nan 0.000 0.452 173 R N 1.096 121.581 120.500 -0.025 0.000 2.117 173 R HA -0.161 4.121 4.340 -0.096 0.000 0.243 173 R C 1.446 177.783 176.300 0.062 0.000 1.143 173 R CA 1.338 57.448 56.100 0.016 0.000 0.968 173 R CB 0.175 30.492 30.300 0.029 0.000 0.863 173 R HN 0.026 nan 8.270 nan 0.000 0.444 174 E N -0.728 119.496 120.200 0.040 0.000 2.474 174 E HA 0.012 4.305 4.350 -0.096 0.000 0.195 174 E C -0.289 176.344 176.600 0.055 0.000 1.039 174 E CA 0.163 56.590 56.400 0.045 0.000 0.881 174 E CB 0.564 30.279 29.700 0.025 0.000 0.970 174 E HN 0.194 nan 8.360 nan 0.000 0.486 175 N N 0.669 119.407 118.700 0.063 0.000 2.651 175 N HA 0.213 4.896 4.740 -0.096 0.000 0.277 175 N C -1.586 174.008 175.510 0.140 0.000 1.787 175 N CA -0.067 53.041 53.050 0.098 0.000 0.818 175 N CB 0.541 39.050 38.487 0.037 0.000 1.316 175 N HN -0.028 nan 8.380 nan 0.000 0.503 176 A N 0.549 123.423 122.820 0.089 0.000 2.384 176 A HA 0.863 5.126 4.320 -0.096 0.000 0.312 176 A C -0.867 176.537 177.584 -0.299 0.000 1.113 176 A CA -0.589 51.380 52.037 -0.113 0.000 0.779 176 A CB 1.390 20.274 19.000 -0.193 0.000 1.307 176 A HN 0.368 nan 8.150 nan 0.000 0.436 177 M N 1.512 120.728 119.600 -0.640 0.000 2.327 177 M HA 0.626 5.048 4.480 -0.096 0.000 0.298 177 M C -1.938 174.140 176.300 -0.369 0.000 1.065 177 M CA -0.912 53.946 55.300 -0.736 0.000 0.916 177 M CB 1.525 33.303 32.600 -1.369 0.000 1.630 177 M HN 0.653 nan 8.290 nan 0.000 0.442 178 L N 6.416 127.543 121.223 -0.161 0.000 2.275 178 L HA 0.681 4.964 4.340 -0.096 0.000 0.288 178 L C -1.577 175.216 176.870 -0.127 0.000 1.046 178 L CA 0.017 54.801 54.840 -0.093 0.000 0.805 178 L CB 0.601 42.659 42.059 -0.002 0.000 1.193 178 L HN 0.776 nan 8.230 nan 0.000 0.426 179 I N 6.209 126.644 120.570 -0.224 0.000 2.355 179 I HA 0.352 4.464 4.170 -0.096 0.000 0.288 179 I C -0.794 175.224 176.117 -0.164 0.000 0.999 179 I CA -0.810 60.382 61.300 -0.181 0.000 1.163 179 I CB 1.718 39.585 38.000 -0.222 0.000 1.316 179 I HN 0.287 nan 8.210 nan 0.000 0.454 180 V N 5.746 125.555 119.914 -0.175 0.000 2.398 180 V HA 0.545 4.608 4.120 -0.096 0.000 0.286 180 V C 0.136 176.038 176.094 -0.321 0.000 1.026 180 V CA -0.257 61.890 62.300 -0.254 0.000 0.868 180 V CB 1.537 33.192 31.823 -0.281 0.000 0.982 180 V HN 0.908 nan 8.190 nan 0.000 0.443 181 S N 3.403 118.934 115.700 -0.282 0.000 2.651 181 S HA 1.008 5.421 4.470 -0.096 0.000 0.279 181 S C -0.618 173.831 174.600 -0.251 0.000 1.148 181 S CA -0.205 57.803 58.200 -0.320 0.000 0.837 181 S CB 2.449 65.592 63.200 -0.095 0.000 1.138 181 S HN 1.444 nan 8.310 nan 0.000 0.478 182 A N 0.392 123.047 122.820 -0.274 0.000 2.567 182 A HA 0.700 4.963 4.320 -0.096 0.000 0.289 182 A C -1.141 176.607 177.584 0.274 0.000 1.177 182 A CA -0.705 51.267 52.037 -0.109 0.000 0.694 182 A CB 0.513 19.356 19.000 -0.261 0.000 1.292 182 A HN 0.986 nan 8.150 nan 0.000 0.425 183 H N 1.165 120.325 119.070 0.150 0.000 2.929 183 H HA 0.277 4.752 4.556 -0.134 0.000 0.317 183 H C 0.693 176.370 175.328 0.582 0.000 1.031 183 H CA 1.271 57.567 56.048 0.414 0.000 1.466 183 H CB 0.885 30.788 29.762 0.235 0.000 1.482 183 H HN 0.643 nan 8.280 nan 0.000 0.561 184 S N 3.966 120.055 115.700 0.649 0.000 2.573 184 S HA 0.296 4.709 4.470 -0.096 0.000 0.277 184 S C -0.015 174.918 174.600 0.554 0.000 1.346 184 S CA -0.428 58.071 58.200 0.498 0.000 1.034 184 S CB 0.194 63.637 63.200 0.405 0.000 0.879 184 S HN 0.566 nan 8.310 nan 0.000 0.528 185 L N 3.358 124.650 121.223 0.116 0.000 2.359 185 L HA 0.511 4.794 4.340 -0.096 0.000 0.256 185 L C -2.449 174.001 176.870 -0.700 0.000 1.026 185 L CA -2.780 51.877 54.840 -0.304 0.000 0.828 185 L CB 2.266 44.082 42.059 -0.405 0.000 1.406 185 L HN 0.446 nan 8.230 nan 0.000 0.413 186 P HA 0.009 nan 4.420 nan 0.000 0.264 186 P C -0.055 176.912 177.300 -0.555 0.000 1.183 186 P CA 0.218 62.643 63.100 -1.125 0.000 0.763 186 P CB 0.507 31.610 31.700 -0.995 0.000 0.807 187 E N 2.670 122.638 120.200 -0.386 0.000 2.267 187 E HA -0.261 4.032 4.350 -0.096 0.000 0.197 187 E C 1.680 178.190 176.600 -0.150 0.000 0.998 187 E CA 1.184 57.449 56.400 -0.225 0.000 0.830 187 E CB -0.121 29.494 29.700 -0.141 0.000 0.751 187 E HN 0.526 nan 8.360 nan 0.000 0.491 188 K N 1.508 121.811 120.400 -0.161 0.000 2.281 188 K HA -0.182 4.081 4.320 -0.096 0.000 0.203 188 K C 2.026 178.661 176.600 0.058 0.000 1.046 188 K CA 1.624 57.883 56.287 -0.046 0.000 0.938 188 K CB -0.716 31.758 32.500 -0.043 0.000 0.737 188 K HN 0.334 nan 8.250 nan 0.000 0.458 189 I N -1.101 119.453 120.570 -0.027 0.000 2.423 189 I HA -0.220 3.892 4.170 -0.096 0.000 0.254 189 I C 1.411 177.616 176.117 0.146 0.000 1.151 189 I CA 1.240 62.576 61.300 0.061 0.000 1.421 189 I CB -0.321 37.639 38.000 -0.067 0.000 1.079 189 I HN 0.066 nan 8.210 nan 0.000 0.431 190 K N 1.309 121.747 120.400 0.064 0.000 2.280 190 K HA -0.096 4.167 4.320 -0.096 0.000 0.202 190 K C 1.704 178.337 176.600 0.055 0.000 1.047 190 K CA 1.396 57.720 56.287 0.062 0.000 0.942 190 K CB -0.154 32.355 32.500 0.015 0.000 0.739 190 K HN 0.533 nan 8.250 nan 0.000 0.457 191 E N -0.361 119.865 120.200 0.043 0.000 2.482 191 E HA -0.058 4.235 4.350 -0.096 0.000 0.196 191 E C 0.491 176.936 176.600 -0.258 0.000 1.047 191 E CA 0.443 56.778 56.400 -0.107 0.000 0.869 191 E CB 0.134 29.736 29.700 -0.163 0.000 0.836 191 E HN 0.294 nan 8.360 nan 0.000 0.520 192 F N -0.325 119.626 119.950 0.001 0.000 2.664 192 F HA 0.259 4.729 4.527 -0.095 0.000 0.303 192 F C 1.486 177.311 175.800 0.042 0.000 1.092 192 F CA 0.129 58.142 58.000 0.020 0.000 1.305 192 F CB 1.098 40.112 39.000 0.023 0.000 1.054 192 F HN 0.008 nan 8.300 nan 0.000 0.565 193 G N 0.595 109.487 108.800 0.152 0.000 2.143 193 G HA2 -0.295 3.607 3.960 -0.096 0.000 0.248 193 G HA3 -0.295 3.607 3.960 -0.096 0.000 0.248 193 G C -0.067 174.935 174.900 0.170 0.000 0.991 193 G CA 0.101 45.276 45.100 0.125 0.000 0.689 193 G HN 0.324 nan 8.290 nan 0.000 0.522 194 D N 0.829 121.351 120.400 0.204 0.000 2.434 194 D HA 0.249 4.832 4.640 -0.096 0.000 0.252 194 D C -0.258 176.184 176.300 0.236 0.000 1.185 194 D CA -1.133 53.012 54.000 0.241 0.000 0.886 194 D CB 1.220 42.121 40.800 0.168 0.000 1.148 194 D HN 0.237 nan 8.370 nan 0.000 0.483 195 P HA -0.085 nan 4.420 nan 0.000 0.249 195 P C 1.191 178.648 177.300 0.262 0.000 1.229 195 P CA 0.010 63.251 63.100 0.235 0.000 0.788 195 P CB 0.031 31.863 31.700 0.219 0.000 1.072 196 Y N 3.680 124.072 120.300 0.154 0.000 2.069 196 Y HA -0.190 4.299 4.550 -0.100 0.000 0.278 196 Y C -0.768 175.218 175.900 0.144 0.000 1.175 196 Y CA 2.458 60.627 58.100 0.114 0.000 1.134 196 Y CB -2.062 36.433 38.460 0.058 0.000 0.965 196 Y HN 0.080 nan 8.280 nan 0.000 0.498 197 P HA -0.099 nan 4.420 nan 0.000 0.217 197 P C 1.144 178.563 177.300 0.197 0.000 1.150 197 P CA 2.080 65.343 63.100 0.273 0.000 0.832 197 P CB -0.002 31.876 31.700 0.297 0.000 0.787 198 D N -0.445 120.020 120.400 0.108 0.000 2.144 198 D HA -0.149 4.434 4.640 -0.096 0.000 0.199 198 D C 2.115 178.402 176.300 -0.023 0.000 0.984 198 D CA 1.070 55.106 54.000 0.061 0.000 0.834 198 D CB -0.507 40.325 40.800 0.054 0.000 0.955 198 D HN 0.322 nan 8.370 nan 0.000 0.465 199 Q N -0.320 119.390 119.800 -0.150 0.000 2.123 199 Q HA -0.074 4.208 4.340 -0.096 0.000 0.199 199 Q C 2.148 177.816 176.000 -0.553 0.000 0.966 199 Q CA 0.385 55.893 55.803 -0.492 0.000 0.845 199 Q CB -0.042 28.364 28.738 -0.553 0.000 0.907 199 Q HN 0.199 nan 8.270 nan 0.000 0.439 200 L N 0.379 121.226 121.223 -0.627 0.000 2.046 200 L HA -0.184 4.098 4.340 -0.096 0.000 0.208 200 L C 2.144 178.758 176.870 -0.427 0.000 1.077 200 L CA 1.883 56.258 54.840 -0.775 0.000 0.747 200 L CB -0.604 40.855 42.059 -0.999 0.000 0.896 200 L HN 0.252 nan 8.230 nan 0.000 0.432 201 H N -0.965 117.950 119.070 -0.259 0.000 2.352 201 H HA -0.173 4.325 4.556 -0.097 0.000 0.299 201 H C 2.069 177.369 175.328 -0.046 0.000 1.097 201 H CA 1.710 57.691 56.048 -0.111 0.000 1.311 201 H CB 0.203 29.938 29.762 -0.046 0.000 1.377 201 H HN 0.419 nan 8.280 nan 0.000 0.504 202 E N 0.827 121.068 120.200 0.068 0.000 2.072 202 E HA -0.093 4.199 4.350 -0.096 0.000 0.191 202 E C 2.434 179.113 176.600 0.131 0.000 0.985 202 E CA 1.077 57.552 56.400 0.125 0.000 0.801 202 E CB -0.044 29.782 29.700 0.210 0.000 0.750 202 E HN 0.110 nan 8.360 nan 0.000 0.452 203 S N 0.033 115.796 115.700 0.105 0.000 2.374 203 S HA -0.220 4.193 4.470 -0.096 0.000 0.227 203 S C 1.984 176.554 174.600 -0.051 0.000 1.037 203 S CA 1.206 59.489 58.200 0.138 0.000 1.024 203 S CB -0.571 62.734 63.200 0.174 0.000 0.861 203 S HN 0.522 nan 8.310 nan 0.000 0.456 204 A N 1.377 124.117 122.820 -0.134 0.000 1.902 204 A HA -0.161 4.101 4.320 -0.096 0.000 0.217 204 A C 2.029 179.381 177.584 -0.387 0.000 1.181 204 A CA 1.914 53.800 52.037 -0.251 0.000 0.623 204 A CB -0.536 18.385 19.000 -0.132 0.000 0.818 204 A HN 0.489 nan 8.150 nan 0.000 0.443 205 K N -0.402 119.910 120.400 -0.147 0.000 2.026 205 K HA -0.079 4.184 4.320 -0.096 0.000 0.208 205 K C 1.922 178.430 176.600 -0.153 0.000 1.048 205 K CA 1.421 57.636 56.287 -0.119 0.000 0.929 205 K CB -0.316 32.232 32.500 0.080 0.000 0.713 205 K HN 0.470 nan 8.250 nan 0.000 0.439 206 L N 0.677 121.860 121.223 -0.067 0.000 2.017 206 L HA -0.199 4.084 4.340 -0.096 0.000 0.208 206 L C 2.409 179.218 176.870 -0.103 0.000 1.073 206 L CA 1.232 56.049 54.840 -0.038 0.000 0.745 206 L CB -0.314 41.772 42.059 0.044 0.000 0.894 206 L HN 0.234 nan 8.230 nan 0.000 0.432 207 I N -0.542 119.934 120.570 -0.158 0.000 2.233 207 I HA -0.237 3.875 4.170 -0.096 0.000 0.243 207 I C 2.787 178.747 176.117 -0.262 0.000 1.093 207 I CA 1.065 62.259 61.300 -0.176 0.000 1.380 207 I CB -0.445 37.438 38.000 -0.195 0.000 1.067 207 I HN 0.176 nan 8.210 nan 0.000 0.413 208 A N 0.516 123.069 122.820 -0.445 0.000 1.883 208 A HA -0.204 4.058 4.320 -0.096 0.000 0.217 208 A C 2.230 179.620 177.584 -0.322 0.000 1.186 208 A CA 1.624 53.350 52.037 -0.518 0.000 0.624 208 A CB -0.450 17.884 19.000 -1.110 0.000 0.822 208 A HN 0.328 nan 8.150 nan 0.000 0.444 209 E N -0.384 119.663 120.200 -0.255 0.000 2.072 209 E HA -0.100 4.192 4.350 -0.096 0.000 0.191 209 E C 2.205 178.734 176.600 -0.119 0.000 0.985 209 E CA 1.136 57.453 56.400 -0.138 0.000 0.801 209 E CB -1.003 28.650 29.700 -0.078 0.000 0.750 209 E HN 0.561 nan 8.360 nan 0.000 0.452 210 G N 1.104 109.836 108.800 -0.114 0.000 2.442 210 G HA2 -0.215 3.688 3.960 -0.096 0.000 0.219 210 G HA3 -0.215 3.688 3.960 -0.096 0.000 0.219 210 G C 1.586 176.421 174.900 -0.107 0.000 1.141 210 G CA 1.093 46.142 45.100 -0.086 0.000 0.763 210 G HN 0.387 nan 8.290 nan 0.000 0.554 211 A N -0.427 122.302 122.820 -0.152 0.000 2.218 211 A HA 0.470 4.732 4.320 -0.096 0.000 0.209 211 A C 1.979 179.429 177.584 -0.224 0.000 1.168 211 A CA 1.264 53.191 52.037 -0.183 0.000 0.804 211 A CB -0.392 18.475 19.000 -0.222 0.000 0.834 211 A HN 1.622 nan 8.150 nan 0.000 0.482 212 G N -1.020 107.662 108.800 -0.196 0.000 2.160 212 G HA2 -0.177 3.725 3.960 -0.096 0.000 0.244 212 G HA3 -0.177 3.725 3.960 -0.096 0.000 0.244 212 G C 0.095 174.850 174.900 -0.243 0.000 1.022 212 G CA 0.189 45.183 45.100 -0.177 0.000 0.741 212 G HN 0.716 nan 8.290 nan 0.000 0.508 213 V N 0.745 120.472 119.914 -0.312 0.000 2.530 213 V HA 0.400 4.463 4.120 -0.096 0.000 0.282 213 V C 1.534 177.542 176.094 -0.143 0.000 1.048 213 V CA 0.745 62.824 62.300 -0.367 0.000 0.997 213 V CB 1.596 33.135 31.823 -0.473 0.000 0.987 213 V HN 0.369 nan 8.190 nan 0.000 0.477 214 S N 2.974 118.626 115.700 -0.080 0.000 2.439 214 S HA 0.124 4.536 4.470 -0.096 0.000 0.224 214 S C 0.486 175.115 174.600 0.049 0.000 1.029 214 S CA 0.339 58.539 58.200 -0.001 0.000 0.946 214 S CB 0.130 63.332 63.200 0.004 0.000 0.797 214 S HN 0.808 nan 8.310 nan 0.000 0.504 215 E N 0.425 120.650 120.200 0.041 0.000 2.224 215 E HA 0.513 4.805 4.350 -0.096 0.000 0.265 215 E C -1.541 175.081 176.600 0.036 0.000 0.878 215 E CA -0.642 55.765 56.400 0.010 0.000 0.759 215 E CB 1.946 31.633 29.700 -0.021 0.000 1.164 215 E HN 0.440 nan 8.360 nan 0.000 0.414 216 Y N 0.343 120.561 120.300 -0.136 0.000 2.625 216 Y HA 0.839 5.331 4.550 -0.097 0.000 0.338 216 Y C -1.610 174.211 175.900 -0.131 0.000 1.123 216 Y CA -1.134 56.871 58.100 -0.157 0.000 1.046 216 Y CB 1.152 39.523 38.460 -0.149 0.000 1.299 216 Y HN 0.468 nan 8.280 nan 0.000 0.464 217 A N 0.986 123.778 122.820 -0.046 0.000 2.587 217 A HA 0.774 5.037 4.320 -0.096 0.000 0.293 217 A C -2.100 175.432 177.584 -0.087 0.000 1.087 217 A CA -0.852 51.107 52.037 -0.131 0.000 0.692 217 A CB 1.642 20.584 19.000 -0.096 0.000 1.291 217 A HN 0.831 nan 8.150 nan 0.000 0.407 218 V N 1.054 120.864 119.914 -0.173 0.000 2.398 218 V HA 0.754 4.816 4.120 -0.096 0.000 0.286 218 V C 0.721 176.608 176.094 -0.345 0.000 1.026 218 V CA 0.457 62.540 62.300 -0.362 0.000 0.868 218 V CB 1.315 32.730 31.823 -0.680 0.000 0.982 218 V HN 1.379 nan 8.190 nan 0.000 0.443 219 G N 2.971 111.516 108.800 -0.426 0.000 2.798 219 G HA2 0.719 4.621 3.960 -0.096 0.000 0.286 219 G HA3 0.719 4.621 3.960 -0.096 0.000 0.286 219 G C -2.163 172.401 174.900 -0.561 0.000 1.389 219 G CA -0.674 44.244 45.100 -0.303 0.000 0.894 219 G HN 0.553 nan 8.290 nan 0.000 0.488 220 W N -0.469 120.836 121.300 0.009 0.000 2.799 220 W HA 0.655 5.261 4.660 -0.089 0.000 0.349 220 W C 0.074 176.617 176.519 0.040 0.000 1.100 220 W CA -0.617 56.746 57.345 0.031 0.000 1.174 220 W CB 2.008 31.506 29.460 0.062 0.000 1.427 220 W HN 0.749 nan 8.180 nan 0.000 0.547 221 Q N -0.725 119.256 119.800 0.301 0.000 2.501 221 Q HA 0.636 4.919 4.340 -0.096 0.000 0.288 221 Q C -0.285 175.688 176.000 -0.044 0.000 1.051 221 Q CA -0.900 54.973 55.803 0.116 0.000 0.788 221 Q CB 1.897 30.690 28.738 0.092 0.000 1.469 221 Q HN 0.508 nan 8.270 nan 0.000 0.416 222 S N -1.091 114.522 115.700 -0.145 0.000 3.593 222 S HA -0.222 4.191 4.470 -0.096 0.000 0.301 222 S C 0.029 174.434 174.600 -0.326 0.000 1.209 222 S CA 1.356 59.371 58.200 -0.308 0.000 0.878 222 S CB -2.102 60.791 63.200 -0.511 0.000 1.000 222 S HN 0.826 nan 8.310 nan 0.000 0.578 223 E N 1.189 121.235 120.200 -0.257 0.000 2.436 223 E HA 0.426 4.718 4.350 -0.096 0.000 0.262 223 E C 1.027 177.107 176.600 -0.867 0.000 1.063 223 E CA 0.089 56.149 56.400 -0.567 0.000 0.944 223 E CB 0.312 29.638 29.700 -0.624 0.000 0.950 223 E HN 0.362 nan 8.360 nan 0.000 0.444 224 G N 1.082 108.838 108.800 -1.741 0.000 2.508 224 G HA2 0.019 3.921 3.960 -0.096 0.000 0.278 224 G HA3 0.019 3.921 3.960 -0.096 0.000 0.278 224 G C 0.420 174.782 174.900 -0.897 0.000 1.389 224 G CA -0.091 44.379 45.100 -1.051 0.000 1.050 224 G HN 0.796 nan 8.290 nan 0.000 0.522 225 N N -1.206 117.324 118.700 -0.282 0.000 2.197 225 N HA 0.033 4.715 4.740 -0.096 0.000 0.228 225 N C 0.528 176.107 175.510 0.114 0.000 1.212 225 N CA 0.209 53.195 53.050 -0.107 0.000 0.883 225 N CB -0.170 38.288 38.487 -0.048 0.000 1.107 225 N HN 0.478 nan 8.380 nan 0.000 0.519 226 T N -0.611 114.154 114.554 0.352 0.000 2.930 226 T HA 0.196 4.488 4.350 -0.096 0.000 0.306 226 T C -1.212 173.683 174.700 0.325 0.000 1.045 226 T CA -0.910 61.387 62.100 0.328 0.000 1.134 226 T CB 1.488 70.549 68.868 0.322 0.000 0.961 226 T HN -0.062 nan 8.240 nan 0.000 0.545 227 P HA -0.008 nan 4.420 nan 0.000 0.220 227 P C 0.141 177.522 177.300 0.135 0.000 1.148 227 P CA 0.645 63.826 63.100 0.134 0.000 0.803 227 P CB -0.059 31.690 31.700 0.082 0.000 0.782 228 D N 1.654 122.119 120.400 0.108 0.000 2.399 228 D HA 0.124 4.707 4.640 -0.096 0.000 0.241 228 D C -2.011 174.329 176.300 0.068 0.000 1.133 228 D CA -1.419 52.607 54.000 0.043 0.000 0.890 228 D CB -0.116 40.667 40.800 -0.028 0.000 1.201 228 D HN 0.125 nan 8.370 nan 0.000 0.432 229 P HA -0.041 nan 4.420 nan 0.000 0.264 229 P C -0.746 176.550 177.300 -0.007 0.000 1.183 229 P CA 0.074 63.225 63.100 0.085 0.000 0.763 229 P CB 0.303 32.017 31.700 0.024 0.000 0.807 230 W N 2.181 123.436 121.300 -0.075 0.000 2.448 230 W HA 0.393 5.092 4.660 0.065 0.000 0.339 230 W C 0.364 176.774 176.519 -0.182 0.000 1.124 230 W CA -0.653 56.616 57.345 -0.127 0.000 1.262 230 W CB 0.387 29.791 29.460 -0.092 0.000 1.251 230 W HN 0.193 nan 8.180 nan 0.000 0.597 231 L N 2.981 124.111 121.223 -0.156 0.000 2.601 231 L HA 0.276 4.559 4.340 -0.096 0.000 0.277 231 L C 0.898 177.617 176.870 -0.253 0.000 1.219 231 L CA 0.620 55.173 54.840 -0.479 0.000 0.915 231 L CB -0.688 40.543 42.059 -1.380 0.000 1.160 231 L HN 0.606 nan 8.230 nan 0.000 0.494 232 G N 3.800 112.601 108.800 0.002 0.000 2.798 232 G HA2 0.708 4.610 3.960 -0.096 0.000 0.286 232 G HA3 0.708 4.610 3.960 -0.096 0.000 0.286 232 G C -2.869 172.277 174.900 0.411 0.000 1.389 232 G CA -0.835 44.426 45.100 0.270 0.000 0.894 232 G HN 0.398 nan 8.290 nan 0.000 0.488 233 P HA 0.263 nan 4.420 nan 0.000 0.277 233 P C -0.823 176.617 177.300 0.234 0.000 1.240 233 P CA -0.280 62.947 63.100 0.212 0.000 0.798 233 P CB 1.455 33.238 31.700 0.139 0.000 0.979 234 D N -0.101 120.397 120.400 0.162 0.000 2.399 234 D HA 0.009 4.591 4.640 -0.096 0.000 0.241 234 D C 1.512 177.867 176.300 0.092 0.000 1.133 234 D CA -0.388 53.691 54.000 0.131 0.000 0.890 234 D CB 0.824 41.663 40.800 0.065 0.000 1.201 234 D HN 0.140 nan 8.370 nan 0.000 0.432 235 V N 1.168 121.132 119.914 0.083 0.000 2.469 235 V HA -0.293 3.770 4.120 -0.096 0.000 0.251 235 V C 1.811 177.931 176.094 0.043 0.000 1.064 235 V CA 1.571 63.922 62.300 0.085 0.000 1.066 235 V CB -1.085 30.805 31.823 0.112 0.000 0.667 235 V HN 0.623 nan 8.190 nan 0.000 0.461 236 Q N 0.348 120.142 119.800 -0.011 0.000 2.079 236 Q HA -0.160 4.122 4.340 -0.096 0.000 0.200 236 Q C 2.155 178.133 176.000 -0.038 0.000 0.974 236 Q CA 1.911 57.678 55.803 -0.060 0.000 0.840 236 Q CB -0.276 28.414 28.738 -0.081 0.000 0.898 236 Q HN 0.694 nan 8.270 nan 0.000 0.430 237 D N 0.541 120.940 120.400 -0.001 0.000 2.123 237 D HA -0.123 4.460 4.640 -0.096 0.000 0.200 237 D C 1.904 178.226 176.300 0.037 0.000 0.976 237 D CA 0.625 54.636 54.000 0.018 0.000 0.831 237 D CB -0.137 40.684 40.800 0.034 0.000 0.974 237 D HN 0.100 nan 8.370 nan 0.000 0.469 238 L N 1.210 122.463 121.223 0.050 0.000 2.042 238 L HA -0.152 4.131 4.340 -0.096 0.000 0.210 238 L C 2.174 179.087 176.870 0.071 0.000 1.076 238 L CA 1.752 56.634 54.840 0.069 0.000 0.749 238 L CB -0.986 41.114 42.059 0.069 0.000 0.893 238 L HN -0.066 nan 8.230 nan 0.000 0.432 239 T N -0.531 114.017 114.554 -0.010 0.000 2.652 239 T HA -0.266 4.027 4.350 -0.096 0.000 0.267 239 T C 2.051 176.700 174.700 -0.084 0.000 1.039 239 T CA 1.911 63.879 62.100 -0.219 0.000 1.153 239 T CB -0.289 68.346 68.868 -0.388 0.000 0.863 239 T HN 0.323 nan 8.240 nan 0.000 0.428 240 R N 0.523 121.007 120.500 -0.026 0.000 2.081 240 R HA -0.117 4.166 4.340 -0.096 0.000 0.235 240 R C 2.123 178.539 176.300 0.194 0.000 1.131 240 R CA 1.602 57.751 56.100 0.081 0.000 0.960 240 R CB -0.198 30.120 30.300 0.030 0.000 0.856 240 R HN 0.285 nan 8.270 nan 0.000 0.436 241 D N 0.327 120.812 120.400 0.141 0.000 2.097 241 D HA -0.151 4.431 4.640 -0.096 0.000 0.195 241 D C 1.887 178.303 176.300 0.194 0.000 0.989 241 D CA 1.118 55.203 54.000 0.141 0.000 0.827 241 D CB -0.112 40.752 40.800 0.106 0.000 0.966 241 D HN 0.213 nan 8.370 nan 0.000 0.456 242 L N -0.409 120.977 121.223 0.273 0.000 2.093 242 L HA -0.119 4.163 4.340 -0.096 0.000 0.208 242 L C 2.273 179.447 176.870 0.508 0.000 1.085 242 L CA 0.505 55.583 54.840 0.397 0.000 0.755 242 L CB -0.345 41.999 42.059 0.475 0.000 0.904 242 L HN -0.004 nan 8.230 nan 0.000 0.435 243 F N 1.442 121.665 119.950 0.455 0.000 2.134 243 F HA -0.272 4.197 4.527 -0.096 0.000 0.299 243 F C 2.519 178.402 175.800 0.140 0.000 1.097 243 F CA 1.987 60.199 58.000 0.354 0.000 1.264 243 F CB -0.063 39.125 39.000 0.313 0.000 1.001 243 F HN 0.046 nan 8.300 nan 0.000 0.479 244 E N 0.015 120.278 120.200 0.105 0.000 2.204 244 E HA -0.215 4.077 4.350 -0.096 0.000 0.195 244 E C 2.043 178.580 176.600 -0.105 0.000 0.990 244 E CA 1.539 57.927 56.400 -0.020 0.000 0.821 244 E CB -0.183 29.570 29.700 0.087 0.000 0.750 244 E HN 0.633 nan 8.360 nan 0.000 0.477 245 Q N -0.487 119.277 119.800 -0.061 0.000 2.033 245 Q HA 0.041 4.323 4.340 -0.096 0.000 0.196 245 Q C 1.293 177.175 176.000 -0.197 0.000 0.970 245 Q CA 1.258 57.013 55.803 -0.079 0.000 0.828 245 Q CB 0.238 28.974 28.738 -0.002 0.000 0.895 245 Q HN 0.066 nan 8.270 nan 0.000 0.440 246 K N -1.618 118.590 120.400 -0.320 0.000 2.520 246 K HA 0.221 4.483 4.320 -0.096 0.000 0.206 246 K C 0.145 176.315 176.600 -0.717 0.000 1.122 246 K CA 0.428 56.401 56.287 -0.522 0.000 1.045 246 K CB 1.863 33.981 32.500 -0.637 0.000 0.932 246 K HN 0.283 nan 8.250 nan 0.000 0.571 247 G N 1.783 110.127 108.800 -0.761 0.000 2.147 247 G HA2 -0.300 3.603 3.960 -0.096 0.000 0.244 247 G HA3 -0.300 3.603 3.960 -0.096 0.000 0.244 247 G C -0.225 174.526 174.900 -0.250 0.000 1.005 247 G CA -0.133 44.532 45.100 -0.725 0.000 0.713 247 G HN 0.234 nan 8.290 nan 0.000 0.515 248 Y N 0.199 120.524 120.300 0.041 0.000 2.811 248 Y HA 0.168 4.661 4.550 -0.096 0.000 0.334 248 Y C 1.871 177.868 175.900 0.162 0.000 1.247 248 Y CA 1.181 59.268 58.100 -0.022 0.000 1.526 248 Y CB 0.549 38.736 38.460 -0.454 0.000 1.284 248 Y HN 0.527 nan 8.280 nan 0.000 0.586 249 Q N 1.411 121.332 119.800 0.201 0.000 2.219 249 Q HA 0.587 4.870 4.340 -0.096 0.000 0.209 249 Q C -0.465 175.628 176.000 0.154 0.000 0.854 249 Q CA 0.070 55.995 55.803 0.204 0.000 0.960 249 Q CB 0.665 29.488 28.738 0.142 0.000 1.116 249 Q HN 0.569 nan 8.270 nan 0.000 0.500 250 A N 0.794 123.648 122.820 0.056 0.000 2.488 250 A HA 0.691 4.954 4.320 -0.096 0.000 0.298 250 A C -1.829 175.646 177.584 -0.182 0.000 1.044 250 A CA -0.581 51.503 52.037 0.078 0.000 0.693 250 A CB 1.104 20.162 19.000 0.096 0.000 1.272 250 A HN 0.240 nan 8.150 nan 0.000 0.402 251 F N 1.181 121.140 119.950 0.016 0.000 2.520 251 F HA 0.593 5.064 4.527 -0.093 0.000 0.322 251 F C -0.030 175.613 175.800 -0.262 0.000 1.103 251 F CA -0.624 57.261 58.000 -0.190 0.000 0.926 251 F CB 2.565 41.443 39.000 -0.203 0.000 1.154 251 F HN 0.310 nan 8.300 nan 0.000 0.453 252 V N 3.974 123.731 119.914 -0.261 0.000 2.378 252 V HA 0.324 4.386 4.120 -0.096 0.000 0.288 252 V C -1.064 174.809 176.094 -0.368 0.000 1.016 252 V CA -1.047 61.130 62.300 -0.206 0.000 0.840 252 V CB 0.948 32.695 31.823 -0.127 0.000 0.994 252 V HN 0.511 nan 8.190 nan 0.000 0.431 253 Y N 3.272 123.505 120.300 -0.112 0.000 2.335 253 Y HA 0.544 5.037 4.550 -0.095 0.000 0.339 253 Y C 0.195 176.033 175.900 -0.104 0.000 0.987 253 Y CA -0.732 57.312 58.100 -0.094 0.000 1.140 253 Y CB 1.813 40.219 38.460 -0.091 0.000 1.173 253 Y HN 0.356 nan 8.280 nan 0.000 0.486 254 V N 6.537 126.392 119.914 -0.098 0.000 2.284 254 V HA 0.274 4.336 4.120 -0.096 0.000 0.274 254 V C -2.375 173.504 176.094 -0.359 0.000 1.023 254 V CA -1.951 60.112 62.300 -0.396 0.000 0.808 254 V CB 1.202 32.667 31.823 -0.596 0.000 1.035 254 V HN 0.563 nan 8.190 nan 0.000 0.445 255 P HA 0.135 nan 4.420 nan 0.000 0.225 255 P C 0.929 178.290 177.300 0.103 0.000 1.813 255 P CA 0.190 63.353 63.100 0.105 0.000 1.013 255 P CB 1.035 32.923 31.700 0.314 0.000 1.961 256 V N 2.406 122.194 119.914 -0.210 0.000 2.720 256 V HA -0.137 3.926 4.120 -0.096 0.000 0.256 256 V C 2.057 178.278 176.094 0.210 0.000 1.082 256 V CA 2.671 64.877 62.300 -0.156 0.000 1.101 256 V CB -1.109 30.512 31.823 -0.338 0.000 0.693 256 V HN 0.448 nan 8.190 nan 0.000 0.479 257 G N -1.159 107.703 108.800 0.102 0.000 2.598 257 G HA2 -0.037 3.866 3.960 -0.096 0.000 0.215 257 G HA3 -0.037 3.866 3.960 -0.096 0.000 0.215 257 G C 0.323 175.120 174.900 -0.172 0.000 1.131 257 G CA 0.080 45.185 45.100 0.009 0.000 0.785 257 G HN 0.501 nan 8.290 nan 0.000 0.539 258 F N -0.937 119.190 119.950 0.295 0.000 2.458 258 F HA 0.438 4.900 4.527 -0.110 0.000 0.330 258 F C 0.833 176.841 175.800 0.347 0.000 1.082 258 F CA -1.119 57.065 58.000 0.307 0.000 0.995 258 F CB 2.202 41.366 39.000 0.273 0.000 1.170 258 F HN -0.119 nan 8.300 nan 0.000 0.478 259 V N -1.055 119.156 119.914 0.494 0.000 3.477 259 V HA 0.790 4.852 4.120 -0.096 0.000 0.297 259 V C 0.172 176.363 176.094 0.161 0.000 1.433 259 V CA 0.289 62.758 62.300 0.282 0.000 1.052 259 V CB -0.356 31.656 31.823 0.315 0.000 0.895 259 V HN 0.768 nan 8.190 nan 0.000 0.438 260 A N -0.421 122.571 122.820 0.287 0.000 2.609 260 A HA 0.704 4.966 4.320 -0.096 0.000 0.291 260 A C -1.452 176.173 177.584 0.069 0.000 1.096 260 A CA -0.449 51.660 52.037 0.120 0.000 0.684 260 A CB 1.090 20.137 19.000 0.078 0.000 1.282 260 A HN 0.099 nan 8.150 nan 0.000 0.412 261 D N 2.343 122.689 120.400 -0.090 0.000 2.597 261 D HA 0.240 4.822 4.640 -0.096 0.000 0.228 261 D C 0.402 176.583 176.300 -0.198 0.000 1.120 261 D CA 0.693 54.643 54.000 -0.084 0.000 1.083 261 D CB -0.478 40.281 40.800 -0.068 0.000 1.116 261 D HN 0.445 nan 8.370 nan 0.000 0.487 262 H N 0.043 119.144 119.070 0.051 0.000 3.047 262 H HA 0.165 4.665 4.556 -0.093 0.000 0.253 262 H C 1.201 176.537 175.328 0.013 0.000 1.587 262 H CA -0.862 55.221 56.048 0.060 0.000 1.652 262 H CB 0.540 30.364 29.762 0.104 0.000 1.618 262 H HN 0.065 nan 8.280 nan 0.000 0.956 263 L N 0.908 122.242 121.223 0.185 0.000 2.093 263 L HA -0.099 4.184 4.340 -0.096 0.000 0.208 263 L C 1.808 178.637 176.870 -0.068 0.000 1.085 263 L CA 1.603 56.441 54.840 -0.004 0.000 0.755 263 L CB -0.538 41.429 42.059 -0.154 0.000 0.904 263 L HN 0.479 nan 8.230 nan 0.000 0.435 264 E N -1.187 118.916 120.200 -0.162 0.000 2.153 264 E HA -0.150 4.143 4.350 -0.096 0.000 0.194 264 E C 2.130 178.497 176.600 -0.389 0.000 0.988 264 E CA 1.331 57.509 56.400 -0.370 0.000 0.811 264 E CB -0.201 29.007 29.700 -0.819 0.000 0.746 264 E HN 0.361 nan 8.360 nan 0.000 0.466 265 V N 0.175 119.907 119.914 -0.303 0.000 2.374 265 V HA -0.106 3.956 4.120 -0.096 0.000 0.241 265 V C 2.078 178.141 176.094 -0.050 0.000 1.034 265 V CA 1.048 63.258 62.300 -0.150 0.000 1.037 265 V CB -0.337 31.459 31.823 -0.045 0.000 0.682 265 V HN 0.214 nan 8.190 nan 0.000 0.463 266 L N -1.521 119.694 121.223 -0.014 0.000 2.201 266 L HA -0.158 4.124 4.340 -0.096 0.000 0.212 266 L C 2.305 179.184 176.870 0.015 0.000 1.105 266 L CA 1.856 56.703 54.840 0.011 0.000 0.775 266 L CB -0.393 41.684 42.059 0.029 0.000 0.913 266 L HN 0.430 nan 8.230 nan 0.000 0.440 267 Y N 0.244 120.486 120.300 -0.097 0.000 2.351 267 Y HA -0.062 4.431 4.550 -0.094 0.000 0.291 267 Y C 2.204 178.061 175.900 -0.071 0.000 1.153 267 Y CA 0.842 58.896 58.100 -0.078 0.000 1.193 267 Y CB 0.224 38.595 38.460 -0.149 0.000 1.187 267 Y HN 0.052 nan 8.280 nan 0.000 0.524 268 D N -0.092 120.348 120.400 0.066 0.000 2.219 268 D HA -0.136 4.447 4.640 -0.096 0.000 0.205 268 D C 1.253 177.458 176.300 -0.158 0.000 0.970 268 D CA 1.027 55.008 54.000 -0.032 0.000 0.851 268 D CB -0.081 40.689 40.800 -0.049 0.000 0.943 268 D HN 0.438 nan 8.370 nan 0.000 0.488 269 N N 0.409 119.015 118.700 -0.157 0.000 2.413 269 N HA -0.060 4.622 4.740 -0.096 0.000 0.193 269 N C 1.019 176.385 175.510 -0.241 0.000 1.043 269 N CA 0.617 53.549 53.050 -0.197 0.000 0.910 269 N CB -0.097 38.348 38.487 -0.070 0.000 1.111 269 N HN 0.015 nan 8.380 nan 0.000 0.452 270 D N -0.192 120.113 120.400 -0.158 0.000 2.312 270 D HA -0.077 4.506 4.640 -0.096 0.000 0.211 270 D C 1.326 177.379 176.300 -0.411 0.000 0.964 270 D CA 0.559 54.393 54.000 -0.277 0.000 0.877 270 D CB 0.112 40.866 40.800 -0.076 0.000 0.924 270 D HN 0.317 nan 8.370 nan 0.000 0.515 271 Y N 1.037 121.033 120.300 -0.506 0.000 2.333 271 Y HA 0.136 4.626 4.550 -0.101 0.000 0.287 271 Y C 1.998 177.563 175.900 -0.558 0.000 1.149 271 Y CA 0.865 58.611 58.100 -0.591 0.000 1.193 271 Y CB 0.083 38.046 38.460 -0.828 0.000 1.175 271 Y HN -0.221 nan 8.280 nan 0.000 0.518 272 E N -0.642 119.148 120.200 -0.684 0.000 2.106 272 E HA -0.185 4.107 4.350 -0.096 0.000 0.192 272 E C 2.168 178.453 176.600 -0.525 0.000 0.984 272 E CA 1.444 57.474 56.400 -0.617 0.000 0.806 272 E CB -0.268 29.257 29.700 -0.292 0.000 0.750 272 E HN 0.448 nan 8.360 nan 0.000 0.458 273 C N 0.753 119.759 119.300 -0.490 0.000 2.457 273 C HA -0.020 4.382 4.460 -0.096 0.000 0.278 273 C C 2.507 177.224 174.990 -0.454 0.000 1.309 273 C CA 0.398 59.137 59.018 -0.466 0.000 1.735 273 C CB -0.447 26.847 27.740 -0.743 0.000 1.992 273 C HN 0.306 nan 8.230 nan 0.000 0.493 274 K N 1.571 121.548 120.400 -0.704 0.000 2.147 274 K HA -0.082 4.180 4.320 -0.096 0.000 0.205 274 K C 1.701 177.991 176.600 -0.517 0.000 1.049 274 K CA 1.412 57.250 56.287 -0.747 0.000 0.936 274 K CB -0.593 31.297 32.500 -1.016 0.000 0.722 274 K HN 0.295 nan 8.250 nan 0.000 0.446 275 V N -0.041 119.508 119.914 -0.608 0.000 2.287 275 V HA -0.249 3.814 4.120 -0.096 0.000 0.248 275 V C 2.240 178.130 176.094 -0.340 0.000 1.053 275 V CA 1.868 63.867 62.300 -0.502 0.000 1.027 275 V CB -0.336 31.114 31.823 -0.621 0.000 0.646 275 V HN 0.172 nan 8.190 nan 0.000 0.447 276 V N 0.673 120.391 119.914 -0.326 0.000 2.358 276 V HA -0.225 3.837 4.120 -0.096 0.000 0.246 276 V C 2.781 178.724 176.094 -0.252 0.000 1.047 276 V CA 2.413 64.557 62.300 -0.260 0.000 1.035 276 V CB -1.167 30.509 31.823 -0.245 0.000 0.658 276 V HN 0.832 nan 8.190 nan 0.000 0.452 277 T N -2.179 112.250 114.554 -0.209 0.000 2.821 277 T HA -0.221 4.072 4.350 -0.096 0.000 0.267 277 T C 1.565 176.183 174.700 -0.136 0.000 1.046 277 T CA 1.630 63.656 62.100 -0.124 0.000 1.139 277 T CB -0.467 68.454 68.868 0.089 0.000 0.871 277 T HN 0.359 nan 8.240 nan 0.000 0.454 278 D N 1.402 121.702 120.400 -0.166 0.000 2.144 278 D HA -0.051 4.531 4.640 -0.096 0.000 0.199 278 D C 1.931 178.139 176.300 -0.153 0.000 0.984 278 D CA 1.129 55.041 54.000 -0.148 0.000 0.834 278 D CB -0.647 40.053 40.800 -0.166 0.000 0.955 278 D HN 0.431 nan 8.370 nan 0.000 0.465 279 D N 0.027 120.318 120.400 -0.182 0.000 2.144 279 D HA -0.101 4.481 4.640 -0.096 0.000 0.199 279 D C 1.926 178.104 176.300 -0.204 0.000 0.984 279 D CA 0.704 54.603 54.000 -0.168 0.000 0.834 279 D CB -0.027 40.673 40.800 -0.166 0.000 0.955 279 D HN 0.397 nan 8.370 nan 0.000 0.465 280 I N -4.456 115.924 120.570 -0.318 0.000 3.793 280 I HA 0.355 4.467 4.170 -0.096 0.000 0.315 280 I C 1.271 177.130 176.117 -0.430 0.000 1.275 280 I CA 0.595 61.552 61.300 -0.572 0.000 1.214 280 I CB -0.040 37.267 38.000 -1.155 0.000 1.018 280 I HN 0.109 nan 8.210 nan 0.000 0.439 281 G N 1.764 110.440 108.800 -0.207 0.000 2.136 281 G HA2 -0.183 3.719 3.960 -0.096 0.000 0.242 281 G HA3 -0.183 3.719 3.960 -0.096 0.000 0.242 281 G C 0.249 175.140 174.900 -0.015 0.000 0.989 281 G CA 0.081 45.131 45.100 -0.083 0.000 0.682 281 G HN 0.927 nan 8.290 nan 0.000 0.522 282 A N -0.216 122.599 122.820 -0.008 0.000 2.282 282 A HA 0.866 5.128 4.320 -0.096 0.000 0.319 282 A C 0.702 178.347 177.584 0.102 0.000 1.121 282 A CA 0.480 52.597 52.037 0.134 0.000 0.836 282 A CB 0.966 20.166 19.000 0.334 0.000 1.146 282 A HN 0.989 nan 8.150 nan 0.000 0.494 283 S N 0.009 115.770 115.700 0.102 0.000 2.565 283 S HA 0.366 4.779 4.470 -0.096 0.000 0.276 283 S C -0.743 173.844 174.600 -0.022 0.000 1.326 283 S CA 0.074 58.260 58.200 -0.023 0.000 1.045 283 S CB 0.322 63.488 63.200 -0.056 0.000 0.918 283 S HN 0.543 nan 8.310 nan 0.000 0.505 284 Y N 2.641 122.756 120.300 -0.309 0.000 2.330 284 Y HA 0.552 5.044 4.550 -0.098 0.000 0.336 284 Y C -1.394 174.213 175.900 -0.489 0.000 1.036 284 Y CA -0.735 57.256 58.100 -0.181 0.000 1.125 284 Y CB 0.588 38.974 38.460 -0.123 0.000 1.194 284 Y HN 0.606 nan 8.280 nan 0.000 0.469 285 Y N 4.908 124.958 120.300 -0.418 0.000 2.492 285 Y HA 0.619 5.111 4.550 -0.096 0.000 0.346 285 Y C -0.509 175.129 175.900 -0.435 0.000 0.997 285 Y CA -1.261 56.653 58.100 -0.309 0.000 1.025 285 Y CB 1.832 40.186 38.460 -0.177 0.000 1.263 285 Y HN 0.438 nan 8.280 nan 0.000 0.454 286 R N 3.396 123.874 120.500 -0.037 0.000 2.713 286 R HA 0.402 4.685 4.340 -0.096 0.000 0.282 286 R C -3.353 173.064 176.300 0.196 0.000 1.472 286 R CA -1.836 54.307 56.100 0.072 0.000 1.060 286 R CB 1.360 31.712 30.300 0.087 0.000 1.237 286 R HN 0.477 nan 8.270 nan 0.000 0.484 287 P HA 0.085 nan 4.420 nan 0.000 0.271 287 P C -0.382 177.075 177.300 0.262 0.000 1.233 287 P CA -0.262 62.981 63.100 0.240 0.000 0.789 287 P CB 0.597 32.461 31.700 0.272 0.000 0.951 288 E N 1.109 121.388 120.200 0.131 0.000 2.465 288 E HA 0.007 4.300 4.350 -0.096 0.000 0.260 288 E C 0.329 176.987 176.600 0.097 0.000 0.980 288 E CA 0.376 56.840 56.400 0.107 0.000 0.927 288 E CB 0.156 29.894 29.700 0.062 0.000 0.934 288 E HN 0.291 nan 8.360 nan 0.000 0.459 289 M N 4.212 123.890 119.600 0.130 0.000 2.232 289 M HA 0.065 4.487 4.480 -0.096 0.000 0.321 289 M C -1.354 174.844 176.300 -0.171 0.000 1.101 289 M CA -2.192 53.159 55.300 0.086 0.000 1.181 289 M CB -0.609 32.078 32.600 0.146 0.000 1.432 289 M HN 0.106 nan 8.290 nan 0.000 0.457 290 P HA -0.175 nan 4.420 nan 0.000 0.216 290 P C 0.215 177.217 177.300 -0.497 0.000 1.153 290 P CA 1.137 63.627 63.100 -1.016 0.000 0.858 290 P CB 0.135 30.746 31.700 -1.815 0.000 0.789 291 N N -1.731 116.786 118.700 -0.304 0.000 1.149 291 N HA -0.264 4.418 4.740 -0.096 0.000 0.118 291 N C 0.716 176.245 175.510 0.032 0.000 0.756 291 N CA 1.900 54.899 53.050 -0.085 0.000 0.861 291 N CB -1.773 36.683 38.487 -0.051 0.000 1.099 291 N HN 0.190 nan 8.380 nan 0.000 0.597 292 A N 0.752 123.607 122.820 0.059 0.000 2.574 292 A HA 0.171 4.434 4.320 -0.096 0.000 0.283 292 A C 0.313 177.943 177.584 0.077 0.000 1.270 292 A CA -0.090 52.012 52.037 0.109 0.000 0.945 292 A CB 0.036 19.082 19.000 0.077 0.000 1.127 292 A HN 0.336 nan 8.150 nan 0.000 0.522 293 K N 0.760 121.195 120.400 0.060 0.000 2.355 293 K HA 0.152 4.414 4.320 -0.096 0.000 0.270 293 K C -1.798 174.819 176.600 0.027 0.000 1.003 293 K CA -1.454 54.857 56.287 0.040 0.000 0.957 293 K CB 0.675 33.202 32.500 0.045 0.000 0.939 293 K HN -0.038 nan 8.250 nan 0.000 0.482 294 P HA -0.241 nan 4.420 nan 0.000 0.216 294 P C 1.041 178.288 177.300 -0.088 0.000 1.150 294 P CA 1.315 64.358 63.100 -0.095 0.000 0.843 294 P CB 0.204 31.856 31.700 -0.079 0.000 0.787 295 E N -1.652 118.558 120.200 0.017 0.000 2.077 295 E HA -0.218 4.075 4.350 -0.096 0.000 0.193 295 E C 1.772 178.422 176.600 0.082 0.000 0.989 295 E CA 0.876 57.318 56.400 0.070 0.000 0.800 295 E CB -0.474 29.338 29.700 0.187 0.000 0.746 295 E HN 0.123 nan 8.360 nan 0.000 0.452 296 F N 1.081 120.954 119.950 -0.129 0.000 2.206 296 F HA -0.102 4.367 4.527 -0.096 0.000 0.298 296 F C 1.876 177.577 175.800 -0.165 0.000 1.090 296 F CA 0.770 58.664 58.000 -0.176 0.000 1.323 296 F CB -0.092 38.723 39.000 -0.308 0.000 1.028 296 F HN 0.032 nan 8.300 nan 0.000 0.492 297 I N 0.582 120.999 120.570 -0.254 0.000 2.286 297 I HA -0.273 3.839 4.170 -0.096 0.000 0.248 297 I C 2.106 178.004 176.117 -0.365 0.000 1.115 297 I CA 1.723 62.790 61.300 -0.389 0.000 1.392 297 I CB -1.512 36.323 38.000 -0.276 0.000 1.065 297 I HN 0.193 nan 8.210 nan 0.000 0.418 298 D N 0.816 121.026 120.400 -0.317 0.000 2.144 298 D HA -0.107 4.475 4.640 -0.096 0.000 0.200 298 D C 2.224 178.456 176.300 -0.113 0.000 0.978 298 D CA 1.387 55.301 54.000 -0.143 0.000 0.833 298 D CB 0.212 40.967 40.800 -0.076 0.000 0.961 298 D HN 0.263 nan 8.370 nan 0.000 0.470 299 A N 0.137 122.865 122.820 -0.153 0.000 1.877 299 A HA -0.116 4.146 4.320 -0.096 0.000 0.216 299 A C 2.376 179.762 177.584 -0.330 0.000 1.186 299 A CA 1.131 53.090 52.037 -0.129 0.000 0.620 299 A CB -0.859 18.160 19.000 0.032 0.000 0.822 299 A HN 0.356 nan 8.150 nan 0.000 0.443 300 L N -0.894 119.961 121.223 -0.614 0.000 2.083 300 L HA -0.182 4.100 4.340 -0.096 0.000 0.209 300 L C 3.088 179.684 176.870 -0.457 0.000 1.083 300 L CA 0.996 55.394 54.840 -0.736 0.000 0.752 300 L CB -0.610 40.903 42.059 -0.911 0.000 0.899 300 L HN 0.452 nan 8.230 nan 0.000 0.433 301 A N -0.373 122.262 122.820 -0.307 0.000 1.933 301 A HA -0.191 4.072 4.320 -0.096 0.000 0.218 301 A C 2.362 179.838 177.584 -0.180 0.000 1.175 301 A CA 2.281 54.188 52.037 -0.216 0.000 0.628 301 A CB -0.833 18.141 19.000 -0.042 0.000 0.814 301 A HN 0.364 nan 8.150 nan 0.000 0.444 302 T N -0.349 114.124 114.554 -0.135 0.000 2.746 302 T HA -0.104 4.188 4.350 -0.096 0.000 0.267 302 T C 1.881 176.520 174.700 -0.102 0.000 1.039 302 T CA 1.478 63.527 62.100 -0.086 0.000 1.142 302 T CB -0.384 68.459 68.868 -0.042 0.000 0.866 302 T HN 0.163 nan 8.240 nan 0.000 0.444 303 V N 1.191 121.007 119.914 -0.165 0.000 2.287 303 V HA -0.163 3.900 4.120 -0.096 0.000 0.248 303 V C 2.630 178.644 176.094 -0.134 0.000 1.053 303 V CA 1.442 63.650 62.300 -0.152 0.000 1.027 303 V CB -0.698 30.944 31.823 -0.303 0.000 0.646 303 V HN 0.313 nan 8.190 nan 0.000 0.447 304 V N -0.368 119.427 119.914 -0.198 0.000 2.307 304 V HA -0.234 3.829 4.120 -0.096 0.000 0.245 304 V C 2.284 178.330 176.094 -0.080 0.000 1.045 304 V CA 1.956 64.157 62.300 -0.165 0.000 1.024 304 V CB -0.487 31.159 31.823 -0.294 0.000 0.651 304 V HN 0.439 nan 8.190 nan 0.000 0.449 305 L N -0.604 120.569 121.223 -0.082 0.000 2.083 305 L HA -0.199 4.083 4.340 -0.096 0.000 0.209 305 L C 2.586 179.458 176.870 0.003 0.000 1.083 305 L CA 1.645 56.479 54.840 -0.009 0.000 0.752 305 L CB -0.628 41.422 42.059 -0.016 0.000 0.899 305 L HN 0.291 nan 8.230 nan 0.000 0.433 306 K N 0.208 120.601 120.400 -0.012 0.000 2.057 306 K HA -0.238 4.024 4.320 -0.096 0.000 0.207 306 K C 2.161 178.770 176.600 0.015 0.000 1.049 306 K CA 1.355 57.645 56.287 0.004 0.000 0.931 306 K CB -0.081 32.420 32.500 0.003 0.000 0.714 306 K HN -0.021 nan 8.250 nan 0.000 0.440 307 K N 1.458 121.866 120.400 0.013 0.000 2.103 307 K HA -0.094 4.168 4.320 -0.096 0.000 0.207 307 K C 1.518 178.140 176.600 0.037 0.000 1.048 307 K CA 1.255 57.559 56.287 0.029 0.000 0.930 307 K CB -0.072 32.446 32.500 0.030 0.000 0.716 307 K HN 0.090 nan 8.250 nan 0.000 0.444 308 L N -0.882 120.367 121.223 0.044 0.000 2.591 308 L HA 0.202 4.484 4.340 -0.096 0.000 0.228 308 L C 1.061 177.954 176.870 0.039 0.000 1.133 308 L CA 0.353 55.226 54.840 0.054 0.000 0.880 308 L CB -0.214 41.899 42.059 0.090 0.000 1.033 308 L HN 0.534 nan 8.230 nan 0.000 0.450 309 G N 0.374 109.192 108.800 0.030 0.000 2.153 309 G HA2 -0.240 3.662 3.960 -0.096 0.000 0.252 309 G HA3 -0.240 3.662 3.960 -0.096 0.000 0.252 309 G C 0.305 175.218 174.900 0.022 0.000 0.994 309 G CA 0.058 45.172 45.100 0.023 0.000 0.698 309 G HN 0.196 nan 8.290 nan 0.000 0.521 310 R N 0.000 120.516 120.500 0.027 0.000 2.786 310 R HA 0.000 4.282 4.340 -0.096 0.000 0.208 310 R CA 0.000 56.116 56.100 0.026 0.000 0.921 310 R CB 0.000 30.326 30.300 0.044 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535