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 2q2n_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKKMGLLVM AYGTPYKEED IERYYTHIRR GRKPEPEMLQ DLKDRYEAIG DATA SEQUENCE GISPLAQITE QQAHNLEQHL NEIQDEITFK AYIGLKHIEP 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 -0.039 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 R N 1.893 122.365 120.500 -0.047 0.000 2.531 3 R HA 0.470 4.837 4.340 0.044 0.000 0.273 3 R C -0.288 175.964 176.300 -0.081 0.000 1.070 3 R CA -0.410 55.650 56.100 -0.068 0.000 1.112 3 R CB 0.671 30.925 30.300 -0.077 0.000 1.049 3 R HN 0.235 nan 8.270 nan 0.000 0.508 4 K N 2.277 122.613 120.400 -0.107 0.000 2.339 4 K HA 0.016 4.362 4.320 0.044 0.000 0.286 4 K C -0.397 176.110 176.600 -0.156 0.000 1.050 4 K CA -0.273 55.944 56.287 -0.116 0.000 0.956 4 K CB 0.640 33.066 32.500 -0.123 0.000 0.990 4 K HN 0.181 nan 8.250 nan 0.000 0.475 5 K N 4.871 125.204 120.400 -0.113 0.000 2.297 5 K HA 0.181 4.527 4.320 0.044 0.000 0.286 5 K C -0.794 175.738 176.600 -0.113 0.000 1.053 5 K CA 0.312 56.535 56.287 -0.106 0.000 0.940 5 K CB 0.588 33.057 32.500 -0.052 0.000 1.019 5 K HN 0.556 nan 8.250 nan 0.000 0.475 6 M N 3.067 122.580 119.600 -0.146 0.000 2.446 6 M HA 0.354 4.860 4.480 0.044 0.000 0.294 6 M C -0.085 176.266 176.300 0.085 0.000 1.158 6 M CA -1.049 54.205 55.300 -0.078 0.000 0.899 6 M CB 2.327 34.804 32.600 -0.204 0.000 1.687 6 M HN 0.845 nan 8.290 nan 0.000 0.455 7 G N 2.015 110.892 108.800 0.128 0.000 2.406 7 G HA2 0.451 4.437 3.960 0.044 0.000 0.251 7 G HA3 0.451 4.437 3.960 0.044 0.000 0.251 7 G C -1.277 173.794 174.900 0.286 0.000 1.271 7 G CA -0.347 44.883 45.100 0.216 0.000 0.859 7 G HN 0.581 nan 8.290 nan 0.000 0.540 8 L N 3.587 125.017 121.223 0.346 0.000 2.337 8 L HA 0.496 4.862 4.340 0.044 0.000 0.269 8 L C -0.600 176.398 176.870 0.212 0.000 1.018 8 L CA -0.976 54.012 54.840 0.247 0.000 0.876 8 L CB 1.356 43.518 42.059 0.173 0.000 1.236 8 L HN 0.373 nan 8.230 nan 0.000 0.436 9 L N 6.321 127.638 121.223 0.156 0.000 2.283 9 L HA 0.477 4.843 4.340 0.044 0.000 0.287 9 L C -0.845 176.092 176.870 0.110 0.000 1.073 9 L CA 0.138 55.062 54.840 0.141 0.000 0.822 9 L CB 1.071 43.187 42.059 0.095 0.000 1.186 9 L HN 0.387 nan 8.230 nan 0.000 0.436 10 V N 7.142 127.121 119.914 0.110 0.000 2.350 10 V HA 0.438 4.584 4.120 0.044 0.000 0.276 10 V C 0.333 176.489 176.094 0.104 0.000 1.028 10 V CA -0.326 62.027 62.300 0.087 0.000 0.860 10 V CB 1.187 33.043 31.823 0.055 0.000 0.990 10 V HN 0.776 nan 8.190 nan 0.000 0.453 11 M N 4.162 123.847 119.600 0.140 0.000 2.508 11 M HA 0.859 5.365 4.480 0.044 0.000 0.327 11 M C -0.209 176.215 176.300 0.206 0.000 1.160 11 M CA -0.346 55.035 55.300 0.135 0.000 0.980 11 M CB 2.249 34.945 32.600 0.161 0.000 1.693 11 M HN 0.719 nan 8.290 nan 0.000 0.452 12 A N 0.904 123.796 122.820 0.120 0.000 2.602 12 A HA 0.441 4.787 4.320 0.044 0.000 0.290 12 A C -0.635 177.044 177.584 0.159 0.000 1.114 12 A CA -0.647 51.534 52.037 0.240 0.000 0.683 12 A CB 0.427 19.570 19.000 0.238 0.000 1.281 12 A HN 0.904 nan 8.150 nan 0.000 0.416 13 Y N 1.245 121.671 120.300 0.211 0.000 2.128 13 Y HA 0.240 4.817 4.550 0.045 0.000 0.284 13 Y C 1.351 177.347 175.900 0.161 0.000 1.154 13 Y CA 2.608 60.844 58.100 0.225 0.000 1.149 13 Y CB -0.108 38.562 38.460 0.350 0.000 0.976 13 Y HN 1.937 nan 8.280 nan 0.000 0.505 14 G N -0.651 108.320 108.800 0.285 0.000 2.629 14 G HA2 0.081 4.068 3.960 0.044 0.000 0.686 14 G HA3 0.081 4.068 3.960 0.044 0.000 0.686 14 G C -0.968 173.973 174.900 0.069 0.000 1.232 14 G CA -0.469 44.679 45.100 0.080 0.000 0.803 14 G HN 0.367 nan 8.290 nan 0.000 0.638 15 T N 2.835 117.154 114.554 -0.392 0.000 2.923 15 T HA 0.747 5.123 4.350 0.044 0.000 0.311 15 T C -2.794 171.272 174.700 -1.057 0.000 1.183 15 T CA -0.776 60.867 62.100 -0.761 0.000 1.020 15 T CB 2.847 71.340 68.868 -0.625 0.000 1.165 15 T HN 0.666 nan 8.240 nan 0.000 0.482 16 P HA 0.125 nan 4.420 nan 0.000 0.269 16 P C -0.259 176.609 177.300 -0.720 0.000 1.209 16 P CA -0.088 62.500 63.100 -0.853 0.000 0.776 16 P CB 0.684 31.959 31.700 -0.709 0.000 0.876 17 Y N 0.930 121.075 120.300 -0.257 0.000 2.490 17 Y HA 0.062 4.639 4.550 0.045 0.000 0.285 17 Y C 1.497 177.304 175.900 -0.155 0.000 1.117 17 Y CA 0.818 58.810 58.100 -0.178 0.000 1.262 17 Y CB 0.147 38.528 38.460 -0.132 0.000 1.043 17 Y HN 0.371 nan 8.280 nan 0.000 0.553 18 K N -1.288 119.079 120.400 -0.056 0.000 2.578 18 K HA 0.231 4.577 4.320 0.044 0.000 0.287 18 K C 0.172 176.698 176.600 -0.122 0.000 1.010 18 K CA -0.729 55.517 56.287 -0.069 0.000 0.889 18 K CB 1.266 33.758 32.500 -0.013 0.000 1.514 18 K HN -0.107 nan 8.250 nan 0.000 0.424 19 E N 0.599 120.740 120.200 -0.099 0.000 2.160 19 E HA -0.201 4.175 4.350 0.044 0.000 0.195 19 E C 0.542 177.108 176.600 -0.056 0.000 0.991 19 E CA 1.778 58.119 56.400 -0.098 0.000 0.810 19 E CB 0.161 29.829 29.700 -0.052 0.000 0.742 19 E HN 0.583 nan 8.360 nan 0.000 0.466 20 E N 0.552 120.734 120.200 -0.030 0.000 2.472 20 E HA -0.120 4.256 4.350 0.044 0.000 0.200 20 E C 0.936 177.544 176.600 0.012 0.000 1.046 20 E CA 0.724 57.123 56.400 -0.002 0.000 0.871 20 E CB 0.099 29.801 29.700 0.004 0.000 0.806 20 E HN 0.254 nan 8.360 nan 0.000 0.533 21 D N -0.352 120.042 120.400 -0.010 0.000 2.348 21 D HA 0.060 4.726 4.640 0.044 0.000 0.211 21 D C 1.649 177.980 176.300 0.053 0.000 0.998 21 D CA 0.152 54.159 54.000 0.011 0.000 0.873 21 D CB 0.110 40.883 40.800 -0.044 0.000 0.925 21 D HN 0.222 nan 8.370 nan 0.000 0.524 22 I N 1.143 121.738 120.570 0.042 0.000 2.208 22 I HA -0.273 3.923 4.170 0.044 0.000 0.245 22 I C 2.472 178.781 176.117 0.321 0.000 1.097 22 I CA 1.224 62.637 61.300 0.188 0.000 1.363 22 I CB -0.080 37.989 38.000 0.115 0.000 1.051 22 I HN 0.036 nan 8.210 nan 0.000 0.413 23 E N 1.596 121.909 120.200 0.187 0.000 2.023 23 E HA -0.293 4.083 4.350 0.044 0.000 0.196 23 E C 2.385 179.106 176.600 0.202 0.000 1.003 23 E CA 1.915 58.416 56.400 0.169 0.000 0.809 23 E CB -0.064 29.697 29.700 0.102 0.000 0.755 23 E HN 0.507 nan 8.360 nan 0.000 0.449 24 R N -0.568 120.042 120.500 0.184 0.000 2.092 24 R HA -0.172 4.194 4.340 0.044 0.000 0.231 24 R C 2.435 178.878 176.300 0.239 0.000 1.119 24 R CA 1.447 57.661 56.100 0.190 0.000 0.970 24 R CB -0.966 29.435 30.300 0.169 0.000 0.864 24 R HN 0.265 nan 8.270 nan 0.000 0.440 25 Y N 1.239 121.586 120.300 0.078 0.000 2.145 25 Y HA -0.234 4.342 4.550 0.043 0.000 0.286 25 Y C 1.691 177.541 175.900 -0.083 0.000 1.145 25 Y CA 1.361 59.443 58.100 -0.029 0.000 1.148 25 Y CB -0.469 37.914 38.460 -0.129 0.000 0.981 25 Y HN -0.042 nan 8.280 nan 0.000 0.507 26 Y N -0.092 120.233 120.300 0.040 0.000 2.314 26 Y HA -0.180 4.396 4.550 0.043 0.000 0.293 26 Y C 2.630 178.507 175.900 -0.039 0.000 1.129 26 Y CA 1.853 59.908 58.100 -0.076 0.000 1.201 26 Y CB -0.812 37.666 38.460 0.029 0.000 0.999 26 Y HN 0.079 nan 8.280 nan 0.000 0.541 27 T N -1.143 113.510 114.554 0.164 0.000 2.684 27 T HA -0.277 4.100 4.350 0.044 0.000 0.267 27 T C 1.809 176.554 174.700 0.074 0.000 1.036 27 T CA 1.856 64.021 62.100 0.109 0.000 1.148 27 T CB -0.493 68.443 68.868 0.113 0.000 0.863 27 T HN 0.468 nan 8.240 nan 0.000 0.436 28 H N 0.962 120.033 119.070 0.002 0.000 2.353 28 H HA 0.014 4.596 4.556 0.043 0.000 0.300 28 H C 2.271 177.569 175.328 -0.051 0.000 1.090 28 H CA 1.378 57.439 56.048 0.022 0.000 1.327 28 H CB -0.444 29.387 29.762 0.114 0.000 1.383 28 H HN 0.354 nan 8.280 nan 0.000 0.508 29 I N 0.398 120.874 120.570 -0.157 0.000 2.361 29 I HA -0.225 3.971 4.170 0.044 0.000 0.251 29 I C 1.895 177.958 176.117 -0.091 0.000 1.133 29 I CA 1.173 62.235 61.300 -0.396 0.000 1.413 29 I CB -0.121 37.476 38.000 -0.671 0.000 1.073 29 I HN 0.088 nan 8.210 nan 0.000 0.424 30 R N 0.531 121.015 120.500 -0.026 0.000 2.391 30 R HA 0.156 4.522 4.340 0.044 0.000 0.249 30 R C -0.092 176.218 176.300 0.016 0.000 0.957 30 R CA -0.219 55.897 56.100 0.025 0.000 1.093 30 R CB 0.200 30.530 30.300 0.051 0.000 1.156 30 R HN 0.031 nan 8.270 nan 0.000 0.526 31 R N -0.437 120.054 120.500 -0.016 0.000 3.423 31 R HA -0.181 4.186 4.340 0.044 0.000 0.271 31 R C 0.703 176.982 176.300 -0.035 0.000 1.093 31 R CA 0.896 56.974 56.100 -0.037 0.000 0.730 31 R CB -2.469 27.837 30.300 0.011 0.000 1.190 31 R HN 0.632 nan 8.270 nan 0.000 0.437 32 G N -1.576 107.201 108.800 -0.037 0.000 2.194 32 G HA2 -0.349 3.637 3.960 0.044 0.000 0.236 32 G HA3 -0.349 3.637 3.960 0.044 0.000 0.236 32 G C -0.122 174.783 174.900 0.008 0.000 0.987 32 G CA 0.035 45.123 45.100 -0.019 0.000 0.635 32 G HN 0.284 nan 8.290 nan 0.000 0.520 33 R N 1.205 121.716 120.500 0.017 0.000 2.248 33 R HA 0.454 4.820 4.340 0.044 0.000 0.337 33 R C 0.592 176.915 176.300 0.039 0.000 1.106 33 R CA -0.238 55.878 56.100 0.026 0.000 0.959 33 R CB 0.781 31.096 30.300 0.025 0.000 1.075 33 R HN 0.432 nan 8.270 nan 0.000 0.480 34 K N 4.330 124.754 120.400 0.039 0.000 2.412 34 K HA 0.116 4.462 4.320 0.044 0.000 0.281 34 K C -1.994 174.629 176.600 0.039 0.000 1.027 34 K CA -1.387 54.930 56.287 0.050 0.000 0.989 34 K CB 0.477 33.004 32.500 0.044 0.000 0.935 34 K HN 0.200 nan 8.250 nan 0.000 0.475 35 P HA -0.009 nan 4.420 nan 0.000 0.268 35 P C -0.765 176.536 177.300 0.001 0.000 1.205 35 P CA 0.002 63.108 63.100 0.010 0.000 0.771 35 P CB 0.518 32.210 31.700 -0.014 0.000 0.858 36 E N 3.835 124.029 120.200 -0.010 0.000 2.409 36 E HA 0.021 4.397 4.350 0.044 0.000 0.257 36 E C -1.501 175.089 176.600 -0.018 0.000 1.150 36 E CA -1.483 54.910 56.400 -0.011 0.000 0.942 36 E CB -0.592 29.100 29.700 -0.013 0.000 0.979 36 E HN 0.310 nan 8.360 nan 0.000 0.447 37 P HA -0.155 nan 4.420 nan 0.000 0.217 37 P C 0.942 178.226 177.300 -0.028 0.000 1.148 37 P CA 1.222 64.312 63.100 -0.016 0.000 0.828 37 P CB 0.367 32.060 31.700 -0.011 0.000 0.783 38 E N -1.039 119.143 120.200 -0.031 0.000 2.072 38 E HA -0.146 4.231 4.350 0.044 0.000 0.191 38 E C 1.943 178.508 176.600 -0.057 0.000 0.985 38 E CA 0.998 57.375 56.400 -0.039 0.000 0.801 38 E CB -0.807 28.873 29.700 -0.034 0.000 0.750 38 E HN 0.306 nan 8.360 nan 0.000 0.452 39 M N 0.221 119.782 119.600 -0.064 0.000 2.117 39 M HA -0.173 4.333 4.480 0.044 0.000 0.262 39 M C 2.165 178.391 176.300 -0.123 0.000 1.065 39 M CA 1.082 56.322 55.300 -0.099 0.000 1.114 39 M CB -0.025 32.517 32.600 -0.097 0.000 1.361 39 M HN 0.095 nan 8.290 nan 0.000 0.408 40 L N 0.708 121.879 121.223 -0.088 0.000 2.042 40 L HA -0.242 4.124 4.340 0.044 0.000 0.210 40 L C 2.488 179.318 176.870 -0.066 0.000 1.076 40 L CA 2.041 56.836 54.840 -0.074 0.000 0.749 40 L CB -0.821 41.221 42.059 -0.028 0.000 0.893 40 L HN 0.438 nan 8.230 nan 0.000 0.432 41 Q N -0.600 119.165 119.800 -0.058 0.000 2.079 41 Q HA -0.225 4.141 4.340 0.044 0.000 0.200 41 Q C 1.970 177.925 176.000 -0.074 0.000 0.974 41 Q CA 1.969 57.742 55.803 -0.051 0.000 0.840 41 Q CB -0.517 28.196 28.738 -0.042 0.000 0.898 41 Q HN 0.568 nan 8.270 nan 0.000 0.430 42 D N -0.304 120.037 120.400 -0.098 0.000 2.106 42 D HA -0.197 4.469 4.640 0.044 0.000 0.191 42 D C 1.891 178.080 176.300 -0.186 0.000 0.997 42 D CA 1.594 55.513 54.000 -0.135 0.000 0.834 42 D CB -0.321 40.398 40.800 -0.134 0.000 0.956 42 D HN 0.393 nan 8.370 nan 0.000 0.448 43 L N 0.167 121.272 121.223 -0.195 0.000 2.013 43 L HA -0.204 4.163 4.340 0.044 0.000 0.212 43 L C 2.773 179.640 176.870 -0.005 0.000 1.073 43 L CA 1.498 56.223 54.840 -0.191 0.000 0.753 43 L CB -0.394 41.502 42.059 -0.273 0.000 0.890 43 L HN 0.040 nan 8.230 nan 0.000 0.432 44 K N -0.264 120.147 120.400 0.018 0.000 2.074 44 K HA -0.217 4.129 4.320 0.044 0.000 0.209 44 K C 1.728 178.340 176.600 0.019 0.000 1.048 44 K CA 1.790 58.112 56.287 0.058 0.000 0.926 44 K CB -0.228 32.278 32.500 0.009 0.000 0.713 44 K HN 0.306 nan 8.250 nan 0.000 0.444 45 D N 0.031 120.394 120.400 -0.061 0.000 2.144 45 D HA -0.078 4.589 4.640 0.044 0.000 0.200 45 D C 1.945 178.151 176.300 -0.156 0.000 0.978 45 D CA 0.914 54.859 54.000 -0.092 0.000 0.833 45 D CB -0.003 40.731 40.800 -0.109 0.000 0.961 45 D HN 0.144 nan 8.370 nan 0.000 0.470 46 R N -0.384 119.945 120.500 -0.286 0.000 2.070 46 R HA -0.144 4.222 4.340 0.044 0.000 0.233 46 R C 2.333 178.424 176.300 -0.348 0.000 1.137 46 R CA 1.051 56.831 56.100 -0.533 0.000 0.945 46 R CB -0.460 29.270 30.300 -0.950 0.000 0.845 46 R HN 0.279 nan 8.270 nan 0.000 0.430 47 Y N 0.879 121.088 120.300 -0.153 0.000 2.224 47 Y HA -0.217 4.359 4.550 0.044 0.000 0.289 47 Y C 2.472 178.341 175.900 -0.051 0.000 1.146 47 Y CA 1.470 59.526 58.100 -0.073 0.000 1.182 47 Y CB -0.270 38.160 38.460 -0.051 0.000 0.983 47 Y HN 0.204 nan 8.280 nan 0.000 0.524 48 E N -0.063 120.184 120.200 0.078 0.000 2.077 48 E HA -0.219 4.157 4.350 0.044 0.000 0.193 48 E C 2.357 178.962 176.600 0.008 0.000 0.989 48 E CA 0.956 57.377 56.400 0.035 0.000 0.800 48 E CB -0.179 29.525 29.700 0.007 0.000 0.746 48 E HN 0.421 nan 8.360 nan 0.000 0.452 49 A N 1.533 124.337 122.820 -0.027 0.000 1.933 49 A HA -0.154 4.192 4.320 0.044 0.000 0.218 49 A C 2.172 179.757 177.584 0.002 0.000 1.175 49 A CA 1.466 53.484 52.037 -0.031 0.000 0.628 49 A CB -0.771 18.189 19.000 -0.067 0.000 0.814 49 A HN 0.544 nan 8.150 nan 0.000 0.444 50 I N -4.840 115.741 120.570 0.019 0.000 3.684 50 I HA 0.444 4.641 4.170 0.044 0.000 0.304 50 I C 1.079 177.229 176.117 0.055 0.000 1.278 50 I CA 0.772 62.098 61.300 0.043 0.000 1.272 50 I CB -0.025 38.004 38.000 0.050 0.000 1.029 50 I HN 0.365 nan 8.210 nan 0.000 0.458 51 G N 0.706 109.537 108.800 0.052 0.000 2.143 51 G HA2 0.151 4.137 3.960 0.044 0.000 0.175 51 G HA3 0.151 4.137 3.960 0.044 0.000 0.175 51 G C 0.461 175.398 174.900 0.062 0.000 1.004 51 G CA -0.281 44.849 45.100 0.050 0.000 0.671 51 G HN 1.503 nan 8.290 nan 0.000 0.512 52 G N -1.550 107.302 108.800 0.087 0.000 2.587 52 G HA2 0.189 4.175 3.960 0.044 0.000 0.686 52 G HA3 0.189 4.175 3.960 0.044 0.000 0.686 52 G C 0.567 175.530 174.900 0.105 0.000 1.236 52 G CA -0.130 45.018 45.100 0.080 0.000 0.820 52 G HN 0.962 nan 8.290 nan 0.000 0.645 53 I N 0.877 121.461 120.570 0.024 0.000 2.585 53 I HA -0.006 4.190 4.170 0.044 0.000 0.254 53 I C 2.932 179.011 176.117 -0.064 0.000 1.129 53 I CA 1.415 62.671 61.300 -0.074 0.000 1.455 53 I CB -0.402 37.383 38.000 -0.358 0.000 1.111 53 I HN 0.729 nan 8.210 nan 0.000 0.433 54 S N 1.712 117.391 115.700 -0.035 0.000 2.383 54 S HA -0.071 4.426 4.470 0.044 0.000 0.229 54 S C -0.218 174.396 174.600 0.023 0.000 1.030 54 S CA 1.040 59.237 58.200 -0.006 0.000 1.002 54 S CB -1.915 61.292 63.200 0.012 0.000 0.829 54 S HN 0.249 nan 8.310 nan 0.000 0.467 55 P HA 0.028 nan 4.420 nan 0.000 0.217 55 P C 1.466 178.814 177.300 0.081 0.000 1.150 55 P CA 0.535 63.672 63.100 0.061 0.000 0.832 55 P CB -0.130 31.611 31.700 0.067 0.000 0.787 56 L N -0.260 121.013 121.223 0.082 0.000 2.012 56 L HA -0.177 4.189 4.340 0.044 0.000 0.210 56 L C 2.434 179.334 176.870 0.049 0.000 1.073 56 L CA 2.252 57.172 54.840 0.133 0.000 0.748 56 L CB -1.792 40.322 42.059 0.091 0.000 0.891 56 L HN -0.080 nan 8.230 nan 0.000 0.431 57 A N -1.925 120.846 122.820 -0.081 0.000 2.014 57 A HA -0.159 4.187 4.320 0.044 0.000 0.218 57 A C 2.150 179.755 177.584 0.036 0.000 1.163 57 A CA 0.839 52.796 52.037 -0.134 0.000 0.652 57 A CB -0.340 18.473 19.000 -0.312 0.000 0.808 57 A HN 0.447 nan 8.150 nan 0.000 0.449 58 Q N -0.177 119.668 119.800 0.074 0.000 2.226 58 Q HA -0.133 4.233 4.340 0.044 0.000 0.204 58 Q C 2.007 178.057 176.000 0.083 0.000 0.975 58 Q CA 1.237 57.090 55.803 0.082 0.000 0.866 58 Q CB -0.384 28.400 28.738 0.076 0.000 0.915 58 Q HN 0.812 nan 8.270 nan 0.000 0.440 59 I N 0.173 120.819 120.570 0.127 0.000 2.163 59 I HA -0.289 3.907 4.170 0.044 0.000 0.243 59 I C 2.217 178.406 176.117 0.120 0.000 1.085 59 I CA 1.423 62.804 61.300 0.134 0.000 1.347 59 I CB -0.602 37.498 38.000 0.165 0.000 1.044 59 I HN 0.115 nan 8.210 nan 0.000 0.408 60 T N -0.232 114.413 114.554 0.152 0.000 2.746 60 T HA -0.234 4.142 4.350 0.044 0.000 0.267 60 T C 1.807 176.510 174.700 0.007 0.000 1.039 60 T CA 1.724 63.896 62.100 0.120 0.000 1.142 60 T CB -0.241 68.708 68.868 0.135 0.000 0.866 60 T HN 0.321 nan 8.240 nan 0.000 0.444 61 E N 0.824 120.997 120.200 -0.046 0.000 2.058 61 E HA -0.197 4.179 4.350 0.044 0.000 0.194 61 E C 2.297 178.667 176.600 -0.384 0.000 0.997 61 E CA 1.343 57.591 56.400 -0.253 0.000 0.801 61 E CB -0.170 29.421 29.700 -0.182 0.000 0.746 61 E HN 0.342 nan 8.360 nan 0.000 0.450 62 Q N 0.190 119.919 119.800 -0.118 0.000 2.079 62 Q HA -0.158 4.208 4.340 0.044 0.000 0.200 62 Q C 2.084 178.093 176.000 0.015 0.000 0.974 62 Q CA 1.856 57.656 55.803 -0.005 0.000 0.840 62 Q CB -0.072 28.702 28.738 0.059 0.000 0.898 62 Q HN 0.372 nan 8.270 nan 0.000 0.430 63 Q N -0.746 119.070 119.800 0.026 0.000 2.077 63 Q HA -0.215 4.151 4.340 0.044 0.000 0.206 63 Q C 2.013 178.009 176.000 -0.006 0.000 0.989 63 Q CA 1.710 57.541 55.803 0.047 0.000 0.853 63 Q CB -0.333 28.475 28.738 0.118 0.000 0.907 63 Q HN 0.516 nan 8.270 nan 0.000 0.418 64 A N 0.423 123.217 122.820 -0.043 0.000 1.898 64 A HA -0.211 4.135 4.320 0.044 0.000 0.216 64 A C 1.712 179.312 177.584 0.027 0.000 1.181 64 A CA 1.501 53.513 52.037 -0.041 0.000 0.620 64 A CB -0.660 18.299 19.000 -0.068 0.000 0.819 64 A HN 0.343 nan 8.150 nan 0.000 0.442 65 H N 0.442 119.513 119.070 0.001 0.000 2.293 65 H HA -0.085 4.498 4.556 0.044 0.000 0.300 65 H C 2.018 177.344 175.328 -0.004 0.000 1.082 65 H CA 1.721 57.766 56.048 -0.004 0.000 1.308 65 H CB -0.479 29.285 29.762 0.002 0.000 1.375 65 H HN 0.433 nan 8.280 nan 0.000 0.495 66 N N 0.520 119.302 118.700 0.136 0.000 2.120 66 N HA -0.117 4.650 4.740 0.044 0.000 0.188 66 N C 2.101 177.629 175.510 0.030 0.000 1.024 66 N CA 0.584 53.671 53.050 0.061 0.000 0.852 66 N CB -0.543 37.961 38.487 0.030 0.000 1.003 66 N HN 0.193 nan 8.380 nan 0.000 0.424 67 L N 1.659 122.874 121.223 -0.013 0.000 2.027 67 L HA -0.077 4.289 4.340 0.044 0.000 0.206 67 L C 2.168 179.004 176.870 -0.057 0.000 1.074 67 L CA 1.751 56.548 54.840 -0.071 0.000 0.745 67 L CB -0.856 41.111 42.059 -0.154 0.000 0.898 67 L HN 0.224 nan 8.230 nan 0.000 0.433 68 E N -0.744 119.445 120.200 -0.018 0.000 2.049 68 E HA -0.361 4.016 4.350 0.044 0.000 0.198 68 E C 2.189 178.823 176.600 0.057 0.000 1.007 68 E CA 2.017 58.431 56.400 0.024 0.000 0.809 68 E CB -0.269 29.476 29.700 0.074 0.000 0.749 68 E HN 0.717 nan 8.360 nan 0.000 0.450 69 Q N -0.679 119.159 119.800 0.064 0.000 2.061 69 Q HA -0.264 4.103 4.340 0.044 0.000 0.204 69 Q C 2.229 178.284 176.000 0.092 0.000 0.984 69 Q CA 2.080 57.925 55.803 0.070 0.000 0.846 69 Q CB -0.244 28.530 28.738 0.060 0.000 0.902 69 Q HN 0.387 nan 8.270 nan 0.000 0.421 70 H N -0.082 118.975 119.070 -0.022 0.000 2.321 70 H HA -0.091 4.491 4.556 0.043 0.000 0.300 70 H C 1.847 177.155 175.328 -0.033 0.000 1.087 70 H CA 1.899 57.926 56.048 -0.035 0.000 1.319 70 H CB -0.263 29.459 29.762 -0.066 0.000 1.379 70 H HN 0.242 nan 8.280 nan 0.000 0.501 71 L N -0.072 121.095 121.223 -0.094 0.000 2.042 71 L HA -0.218 4.148 4.340 0.044 0.000 0.210 71 L C 2.190 179.096 176.870 0.059 0.000 1.076 71 L CA 1.357 56.119 54.840 -0.130 0.000 0.749 71 L CB -0.411 41.433 42.059 -0.359 0.000 0.893 71 L HN 0.336 nan 8.230 nan 0.000 0.432 72 N N 0.018 118.794 118.700 0.126 0.000 2.223 72 N HA -0.214 4.553 4.740 0.044 0.000 0.185 72 N C 1.692 177.225 175.510 0.038 0.000 1.016 72 N CA 1.575 54.701 53.050 0.126 0.000 0.863 72 N CB -0.142 38.413 38.487 0.113 0.000 0.983 72 N HN 0.596 nan 8.380 nan 0.000 0.429 73 E N 0.833 121.028 120.200 -0.009 0.000 2.170 73 E HA -0.052 4.325 4.350 0.044 0.000 0.191 73 E C 1.840 178.397 176.600 -0.072 0.000 0.981 73 E CA 0.478 56.862 56.400 -0.028 0.000 0.830 73 E CB -0.270 29.430 29.700 0.000 0.000 0.775 73 E HN 0.527 nan 8.360 nan 0.000 0.470 74 I N -0.664 119.812 120.570 -0.157 0.000 3.578 74 I HA 0.060 4.256 4.170 0.044 0.000 0.295 74 I C 0.160 176.231 176.117 -0.077 0.000 1.280 74 I CA -0.311 60.888 61.300 -0.168 0.000 1.347 74 I CB -0.058 37.741 38.000 -0.334 0.000 1.051 74 I HN 0.019 nan 8.210 nan 0.000 0.460 75 Q N -0.316 119.466 119.800 -0.031 0.000 2.553 75 Q HA 0.434 4.800 4.340 0.044 0.000 0.293 75 Q C -1.073 174.930 176.000 0.005 0.000 1.038 75 Q CA -0.707 55.095 55.803 -0.001 0.000 0.777 75 Q CB 1.112 29.866 28.738 0.026 0.000 1.487 75 Q HN -0.006 nan 8.270 nan 0.000 0.426 76 D N -0.426 119.971 120.400 -0.005 0.000 2.500 76 D HA 0.113 4.779 4.640 0.044 0.000 0.217 76 D C 0.078 176.360 176.300 -0.030 0.000 1.159 76 D CA 0.214 54.205 54.000 -0.015 0.000 0.828 76 D CB 0.716 41.508 40.800 -0.014 0.000 1.039 76 D HN 0.707 nan 8.370 nan 0.000 0.512 77 E N 0.162 120.340 120.200 -0.036 0.000 2.216 77 E HA 0.177 4.553 4.350 0.044 0.000 0.192 77 E C 0.522 177.056 176.600 -0.110 0.000 0.973 77 E CA 0.570 56.936 56.400 -0.057 0.000 0.851 77 E CB 1.261 30.936 29.700 -0.043 0.000 0.804 77 E HN 0.207 nan 8.360 nan 0.000 0.477 78 I N 0.857 121.330 120.570 -0.162 0.000 2.545 78 I HA 0.203 4.399 4.170 0.044 0.000 0.292 78 I C -0.645 175.263 176.117 -0.348 0.000 1.040 78 I CA -0.668 60.422 61.300 -0.349 0.000 1.068 78 I CB 2.436 40.026 38.000 -0.683 0.000 1.251 78 I HN -0.230 nan 8.210 nan 0.000 0.424 79 T N 5.756 120.118 114.554 -0.321 0.000 2.753 79 T HA 0.488 4.864 4.350 0.044 0.000 0.297 79 T C -0.406 174.150 174.700 -0.241 0.000 0.981 79 T CA -0.263 61.725 62.100 -0.186 0.000 0.956 79 T CB 0.045 68.862 68.868 -0.085 0.000 0.936 79 T HN 0.097 nan 8.240 nan 0.000 0.463 80 F N 2.603 122.559 119.950 0.010 0.000 2.384 80 F HA 0.579 5.133 4.527 0.045 0.000 0.338 80 F C 0.698 176.520 175.800 0.037 0.000 1.103 80 F CA -0.886 57.131 58.000 0.029 0.000 1.157 80 F CB 1.004 40.015 39.000 0.019 0.000 1.167 80 F HN 0.191 nan 8.300 nan 0.000 0.529 81 K N 2.436 122.993 120.400 0.262 0.000 2.502 81 K HA 0.678 5.024 4.320 0.044 0.000 0.254 81 K C -0.999 175.712 176.600 0.185 0.000 0.947 81 K CA -0.475 55.910 56.287 0.163 0.000 0.834 81 K CB 1.187 33.767 32.500 0.134 0.000 1.112 81 K HN 0.638 nan 8.250 nan 0.000 0.427 82 A N 4.070 126.932 122.820 0.069 0.000 2.440 82 A HA 0.497 4.843 4.320 0.044 0.000 0.251 82 A C -1.126 176.415 177.584 -0.072 0.000 1.089 82 A CA 0.088 52.175 52.037 0.083 0.000 0.779 82 A CB -0.102 18.940 19.000 0.070 0.000 1.022 82 A HN 0.642 nan 8.150 nan 0.000 0.492 83 Y N 1.146 121.486 120.300 0.068 0.000 2.406 83 Y HA 0.465 5.041 4.550 0.043 0.000 0.340 83 Y C 0.048 175.971 175.900 0.039 0.000 0.975 83 Y CA -0.621 57.512 58.100 0.055 0.000 1.056 83 Y CB 1.661 40.155 38.460 0.056 0.000 1.210 83 Y HN 0.525 nan 8.280 nan 0.000 0.448 84 I N 2.943 123.601 120.570 0.148 0.000 2.342 84 I HA 0.533 4.730 4.170 0.044 0.000 0.291 84 I C 0.516 176.680 176.117 0.077 0.000 1.010 84 I CA -0.354 60.997 61.300 0.085 0.000 1.308 84 I CB 1.172 39.192 38.000 0.033 0.000 1.400 84 I HN 0.838 nan 8.210 nan 0.000 0.488 85 G N 7.496 116.325 108.800 0.050 0.000 2.644 85 G HA2 0.667 4.653 3.960 0.044 0.000 0.300 85 G HA3 0.667 4.653 3.960 0.044 0.000 0.300 85 G C -0.918 173.940 174.900 -0.071 0.000 1.395 85 G CA -0.412 44.693 45.100 0.008 0.000 0.964 85 G HN 0.407 nan 8.290 nan 0.000 0.511 86 L N 1.712 122.857 121.223 -0.130 0.000 2.330 86 L HA 0.498 4.865 4.340 0.044 0.000 0.271 86 L C 1.349 178.047 176.870 -0.287 0.000 1.013 86 L CA -1.100 53.610 54.840 -0.217 0.000 0.816 86 L CB 2.222 44.143 42.059 -0.230 0.000 1.287 86 L HN 0.537 nan 8.230 nan 0.000 0.435 87 K N 0.236 120.373 120.400 -0.439 0.000 2.044 87 K HA -0.032 4.314 4.320 0.044 0.000 0.204 87 K C 1.500 177.787 176.600 -0.522 0.000 1.049 87 K CA 1.663 57.599 56.287 -0.585 0.000 0.945 87 K CB 0.152 32.107 32.500 -0.909 0.000 0.724 87 K HN 0.566 nan 8.250 nan 0.000 0.440 88 H N -1.363 117.501 119.070 -0.343 0.000 2.755 88 H HA 0.375 4.956 4.556 0.043 0.000 0.273 88 H C -0.198 174.907 175.328 -0.371 0.000 1.055 88 H CA 0.046 55.805 56.048 -0.483 0.000 1.191 88 H CB 0.739 30.192 29.762 -0.514 0.000 1.536 88 H HN 0.158 nan 8.280 nan 0.000 0.529 89 I N 1.374 121.659 120.570 -0.475 0.000 2.984 89 I HA 0.092 4.288 4.170 0.044 0.000 0.303 89 I C -0.784 174.606 176.117 -1.212 0.000 1.381 89 I CA -1.002 59.925 61.300 -0.621 0.000 0.988 89 I CB 2.276 40.154 38.000 -0.202 0.000 1.307 89 I HN -0.065 nan 8.210 nan 0.000 0.460 90 E N 6.206 125.843 120.200 -0.939 0.000 2.398 90 E HA 0.220 4.596 4.350 0.044 0.000 0.263 90 E C -2.631 173.837 176.600 -0.219 0.000 1.046 90 E CA -1.427 54.594 56.400 -0.633 0.000 0.908 90 E CB 0.173 29.759 29.700 -0.189 0.000 0.963 90 E HN 0.214 nan 8.360 nan 0.000 0.431 91 P HA 0.114 nan 4.420 nan 0.000 0.271 91 P C -0.728 176.452 177.300 -0.201 0.000 1.233 91 P CA -0.116 62.907 63.100 -0.129 0.000 0.764 91 P CB 0.002 31.691 31.700 -0.019 0.000 0.825 92 F N 2.102 122.042 119.950 -0.017 0.000 2.440 92 F HA 0.115 4.668 4.527 0.043 0.000 0.323 92 F C 2.408 178.177 175.800 -0.051 0.000 1.192 92 F CA -0.085 57.879 58.000 -0.060 0.000 1.252 92 F CB -0.125 38.843 39.000 -0.054 0.000 1.214 92 F HN 0.261 nan 8.300 nan 0.000 0.578 93 I N 0.379 121.030 120.570 0.136 0.000 2.151 93 I HA -0.297 3.899 4.170 0.044 0.000 0.243 93 I C 1.884 178.038 176.117 0.062 0.000 1.080 93 I CA 1.586 62.914 61.300 0.046 0.000 1.339 93 I CB -0.308 37.686 38.000 -0.011 0.000 1.039 93 I HN 0.650 nan 8.210 nan 0.000 0.409 94 E N 0.718 120.962 120.200 0.074 0.000 2.150 94 E HA -0.197 4.179 4.350 0.044 0.000 0.193 94 E C 1.728 178.362 176.600 0.056 0.000 0.985 94 E CA 1.126 57.552 56.400 0.043 0.000 0.814 94 E CB -0.179 29.529 29.700 0.013 0.000 0.752 94 E HN 0.433 nan 8.360 nan 0.000 0.466 95 D N 0.436 120.899 120.400 0.106 0.000 2.092 95 D HA -0.194 4.472 4.640 0.044 0.000 0.193 95 D C 1.897 178.248 176.300 0.086 0.000 0.994 95 D CA 1.665 55.727 54.000 0.104 0.000 0.828 95 D CB -0.529 40.355 40.800 0.141 0.000 0.963 95 D HN 0.225 nan 8.370 nan 0.000 0.450 96 A N 0.709 123.582 122.820 0.089 0.000 1.883 96 A HA -0.157 4.189 4.320 0.044 0.000 0.217 96 A C 2.587 180.160 177.584 -0.018 0.000 1.186 96 A CA 1.504 53.599 52.037 0.097 0.000 0.624 96 A CB -0.857 18.211 19.000 0.113 0.000 0.822 96 A HN 0.158 nan 8.150 nan 0.000 0.444 97 V N -0.210 119.691 119.914 -0.021 0.000 2.343 97 V HA -0.244 3.903 4.120 0.044 0.000 0.247 97 V C 3.072 179.141 176.094 -0.042 0.000 1.051 97 V CA 1.928 64.194 62.300 -0.057 0.000 1.036 97 V CB -1.214 30.596 31.823 -0.021 0.000 0.654 97 V HN 0.633 nan 8.190 nan 0.000 0.451 98 A N -0.664 122.152 122.820 -0.008 0.000 1.908 98 A HA -0.302 4.044 4.320 0.044 0.000 0.218 98 A C 2.295 179.906 177.584 0.045 0.000 1.181 98 A CA 2.177 54.221 52.037 0.013 0.000 0.627 98 A CB -0.531 18.479 19.000 0.016 0.000 0.818 98 A HN 0.622 nan 8.150 nan 0.000 0.445 99 E N -0.689 119.537 120.200 0.043 0.000 2.051 99 E HA -0.185 4.192 4.350 0.044 0.000 0.192 99 E C 2.126 178.735 176.600 0.015 0.000 0.991 99 E CA 1.284 57.741 56.400 0.095 0.000 0.799 99 E CB -0.205 29.628 29.700 0.223 0.000 0.748 99 E HN 0.658 nan 8.360 nan 0.000 0.449 100 M N 0.127 119.540 119.600 -0.311 0.000 2.073 100 M HA -0.234 4.272 4.480 0.044 0.000 0.258 100 M C 2.545 178.765 176.300 -0.133 0.000 1.070 100 M CA 1.636 56.626 55.300 -0.515 0.000 1.103 100 M CB -0.819 31.398 32.600 -0.637 0.000 1.321 100 M HN 0.307 nan 8.290 nan 0.000 0.405 101 H N 0.624 119.618 119.070 -0.128 0.000 2.353 101 H HA -0.164 4.418 4.556 0.044 0.000 0.300 101 H C 2.038 177.350 175.328 -0.026 0.000 1.090 101 H CA 1.990 58.002 56.048 -0.062 0.000 1.327 101 H CB -0.081 29.653 29.762 -0.046 0.000 1.383 101 H HN 0.302 nan 8.280 nan 0.000 0.508 102 K N 0.187 120.666 120.400 0.132 0.000 2.063 102 K HA -0.136 4.210 4.320 0.044 0.000 0.208 102 K C 1.174 177.793 176.600 0.031 0.000 1.048 102 K CA 1.914 58.255 56.287 0.090 0.000 0.928 102 K CB 0.072 32.630 32.500 0.098 0.000 0.713 102 K HN 0.199 nan 8.250 nan 0.000 0.442 103 D N -0.768 119.658 120.400 0.044 0.000 2.352 103 D HA 0.061 4.727 4.640 0.044 0.000 0.232 103 D C 0.815 177.121 176.300 0.010 0.000 1.055 103 D CA 0.968 55.006 54.000 0.064 0.000 0.891 103 D CB 0.399 41.306 40.800 0.178 0.000 0.897 103 D HN 0.528 nan 8.370 nan 0.000 0.529 104 G N 0.647 109.408 108.800 -0.065 0.000 2.162 104 G HA2 -0.276 3.710 3.960 0.044 0.000 0.260 104 G HA3 -0.276 3.710 3.960 0.044 0.000 0.260 104 G C 0.387 175.234 174.900 -0.088 0.000 0.976 104 G CA -0.276 44.764 45.100 -0.100 0.000 0.655 104 G HN 0.294 nan 8.290 nan 0.000 0.533 105 I N 2.020 122.548 120.570 -0.070 0.000 2.668 105 I HA 0.146 4.342 4.170 0.044 0.000 0.285 105 I C 1.791 177.858 176.117 -0.084 0.000 1.168 105 I CA 1.682 62.947 61.300 -0.059 0.000 1.424 105 I CB 0.504 38.460 38.000 -0.075 0.000 1.377 105 I HN 0.369 nan 8.210 nan 0.000 0.560 106 T N 1.329 115.849 114.554 -0.057 0.000 2.975 106 T HA 0.231 4.608 4.350 0.044 0.000 0.257 106 T C 0.417 175.106 174.700 -0.019 0.000 1.003 106 T CA -0.238 61.835 62.100 -0.045 0.000 0.932 106 T CB 0.645 69.486 68.868 -0.046 0.000 1.087 106 T HN 0.625 nan 8.240 nan 0.000 0.512 107 E N 0.156 120.346 120.200 -0.017 0.000 2.278 107 E HA 0.643 5.019 4.350 0.044 0.000 0.272 107 E C -1.790 174.819 176.600 0.014 0.000 0.890 107 E CA -0.800 55.599 56.400 -0.002 0.000 0.770 107 E CB 2.023 31.716 29.700 -0.013 0.000 1.212 107 E HN 0.430 nan 8.360 nan 0.000 0.415 108 A N 2.841 125.682 122.820 0.035 0.000 2.572 108 A HA 0.666 5.012 4.320 0.044 0.000 0.295 108 A C -1.672 175.966 177.584 0.091 0.000 1.072 108 A CA -0.629 51.449 52.037 0.069 0.000 0.691 108 A CB 2.050 21.073 19.000 0.039 0.000 1.291 108 A HN 0.389 nan 8.150 nan 0.000 0.404 109 V N 1.706 121.701 119.914 0.136 0.000 2.555 109 V HA 0.791 4.937 4.120 0.044 0.000 0.302 109 V C 0.053 176.206 176.094 0.098 0.000 1.038 109 V CA 0.299 62.670 62.300 0.119 0.000 0.887 109 V CB 1.812 33.724 31.823 0.148 0.000 0.991 109 V HN 1.631 nan 8.190 nan 0.000 0.434 110 S N 7.072 122.823 115.700 0.085 0.000 2.578 110 S HA 0.821 5.317 4.470 0.044 0.000 0.301 110 S C -0.756 173.895 174.600 0.085 0.000 1.091 110 S CA -0.671 57.583 58.200 0.089 0.000 1.032 110 S CB 1.780 65.043 63.200 0.105 0.000 1.064 110 S HN 1.014 nan 8.310 nan 0.000 0.508 111 I N 1.979 122.603 120.570 0.089 0.000 2.656 111 I HA 0.549 4.746 4.170 0.044 0.000 0.292 111 I C -1.635 174.597 176.117 0.191 0.000 1.144 111 I CA -0.924 60.438 61.300 0.103 0.000 1.038 111 I CB 2.046 40.014 38.000 -0.053 0.000 1.244 111 I HN 0.632 nan 8.210 nan 0.000 0.420 112 V N 7.546 127.649 119.914 0.314 0.000 2.472 112 V HA 0.294 4.440 4.120 0.044 0.000 0.290 112 V C 0.453 176.834 176.094 0.478 0.000 1.037 112 V CA -0.614 61.913 62.300 0.378 0.000 0.908 112 V CB 1.623 33.658 31.823 0.354 0.000 0.985 112 V HN 0.549 nan 8.190 nan 0.000 0.454 113 L N 4.757 126.234 121.223 0.423 0.000 2.650 113 L HA 0.498 4.864 4.340 0.044 0.000 0.239 113 L C 0.465 177.612 176.870 0.461 0.000 1.412 113 L CA 0.204 55.336 54.840 0.487 0.000 1.219 113 L CB -0.440 41.848 42.059 0.381 0.000 1.534 113 L HN 0.786 nan 8.230 nan 0.000 0.430 114 A N 1.044 124.108 122.820 0.406 0.000 2.500 114 A HA 0.509 4.855 4.320 0.044 0.000 0.288 114 A C -2.274 175.104 177.584 -0.343 0.000 1.045 114 A CA -0.695 51.395 52.037 0.088 0.000 0.830 114 A CB 1.199 20.267 19.000 0.114 0.000 1.337 114 A HN 0.075 nan 8.150 nan 0.000 0.400 115 P HA 0.011 nan 4.420 nan 0.000 0.236 115 P C -0.038 176.689 177.300 -0.956 0.000 1.177 115 P CA 1.001 62.937 63.100 -1.939 0.000 0.773 115 P CB -0.113 30.363 31.700 -2.040 0.000 0.878 116 H N -0.799 118.147 119.070 -0.206 0.000 2.459 116 H HA 0.363 4.949 4.556 0.050 0.000 0.332 116 H C -0.455 174.987 175.328 0.189 0.000 1.094 116 H CA -0.941 55.131 56.048 0.041 0.000 1.224 116 H CB 0.483 30.256 29.762 0.019 0.000 1.449 116 H HN -0.113 nan 8.280 nan 0.000 0.484 117 F N 3.142 123.221 119.950 0.215 0.000 2.538 117 F HA 0.239 4.790 4.527 0.039 0.000 0.371 117 F C 0.251 176.156 175.800 0.175 0.000 1.087 117 F CA 0.192 58.281 58.000 0.149 0.000 1.250 117 F CB 0.368 39.446 39.000 0.131 0.000 1.110 117 F HN 0.605 nan 8.300 nan 0.000 0.570 118 S N 2.013 117.271 115.700 -0.737 0.000 2.588 118 S HA 0.314 4.810 4.470 0.044 0.000 0.275 118 S C 0.485 174.503 174.600 -0.971 0.000 1.130 118 S CA -0.129 57.656 58.200 -0.692 0.000 0.855 118 S CB 1.297 64.037 63.200 -0.766 0.000 1.116 118 S HN 0.771 nan 8.310 nan 0.000 0.472 119 T N -0.678 113.548 114.554 -0.546 0.000 2.867 119 T HA -0.018 4.358 4.350 0.044 0.000 0.268 119 T C 1.194 175.613 174.700 -0.468 0.000 1.057 119 T CA 1.045 62.864 62.100 -0.468 0.000 1.136 119 T CB -0.671 67.994 68.868 -0.338 0.000 0.874 119 T HN 0.471 nan 8.240 nan 0.000 0.466 120 F N 1.316 121.040 119.950 -0.377 0.000 2.234 120 F HA 0.251 4.802 4.527 0.041 0.000 0.296 120 F C 2.706 178.309 175.800 -0.330 0.000 1.089 120 F CA 0.458 58.282 58.000 -0.294 0.000 1.343 120 F CB -0.226 38.615 39.000 -0.265 0.000 1.040 120 F HN 0.159 nan 8.300 nan 0.000 0.498 121 S N -0.816 114.701 115.700 -0.305 0.000 2.500 121 S HA 0.022 4.518 4.470 0.044 0.000 0.174 121 S C 2.092 176.111 174.600 -0.968 0.000 0.857 121 S CA 0.510 58.347 58.200 -0.604 0.000 0.905 121 S CB -0.623 62.293 63.200 -0.474 0.000 0.819 121 S HN -0.056 nan 8.310 nan 0.000 0.557 122 V N 2.558 122.015 119.914 -0.762 0.000 2.250 122 V HA -0.275 3.871 4.120 0.044 0.000 0.250 122 V C 2.623 178.499 176.094 -0.363 0.000 1.060 122 V CA 2.309 64.286 62.300 -0.539 0.000 1.030 122 V CB -0.782 30.872 31.823 -0.282 0.000 0.643 122 V HN 0.529 nan 8.190 nan 0.000 0.445 123 Q N -0.674 118.828 119.800 -0.497 0.000 2.124 123 Q HA -0.228 4.138 4.340 0.044 0.000 0.202 123 Q C 2.486 178.427 176.000 -0.099 0.000 0.977 123 Q CA 2.026 57.707 55.803 -0.202 0.000 0.850 123 Q CB -0.207 28.374 28.738 -0.261 0.000 0.901 123 Q HN 0.618 nan 8.270 nan 0.000 0.429 124 S N -0.849 114.760 115.700 -0.151 0.000 2.356 124 S HA -0.152 4.344 4.470 0.044 0.000 0.223 124 S C 1.709 176.411 174.600 0.170 0.000 1.032 124 S CA 1.063 59.257 58.200 -0.009 0.000 1.005 124 S CB -0.341 62.870 63.200 0.018 0.000 0.867 124 S HN 0.511 nan 8.310 nan 0.000 0.449 125 Y N 2.458 122.747 120.300 -0.018 0.000 2.097 125 Y HA -0.069 4.509 4.550 0.046 0.000 0.282 125 Y C 2.525 178.442 175.900 0.027 0.000 1.152 125 Y CA 0.989 59.096 58.100 0.013 0.000 1.136 125 Y CB -1.564 36.917 38.460 0.036 0.000 0.975 125 Y HN 0.310 nan 8.280 nan 0.000 0.498 126 N N 0.473 119.296 118.700 0.206 0.000 2.069 126 N HA -0.182 4.585 4.740 0.044 0.000 0.191 126 N C 1.922 177.489 175.510 0.096 0.000 1.031 126 N CA 1.549 54.684 53.050 0.142 0.000 0.852 126 N CB -0.524 38.049 38.487 0.143 0.000 1.018 126 N HN 0.375 nan 8.380 nan 0.000 0.423 127 K N 1.153 121.596 120.400 0.073 0.000 2.032 127 K HA -0.061 4.285 4.320 0.044 0.000 0.209 127 K C 2.055 178.677 176.600 0.036 0.000 1.048 127 K CA 1.213 57.523 56.287 0.039 0.000 0.927 127 K CB 0.052 32.558 32.500 0.009 0.000 0.712 127 K HN 0.078 nan 8.250 nan 0.000 0.441 128 R N -0.031 120.500 120.500 0.051 0.000 2.073 128 R HA -0.110 4.256 4.340 0.044 0.000 0.234 128 R C 2.471 178.790 176.300 0.031 0.000 1.134 128 R CA 1.291 57.413 56.100 0.035 0.000 0.952 128 R CB -0.469 29.857 30.300 0.043 0.000 0.850 128 R HN 0.306 nan 8.270 nan 0.000 0.433 129 A N 1.671 124.521 122.820 0.050 0.000 1.865 129 A HA -0.226 4.121 4.320 0.044 0.000 0.217 129 A C 1.969 179.570 177.584 0.029 0.000 1.191 129 A CA 1.632 53.694 52.037 0.042 0.000 0.623 129 A CB -0.359 18.680 19.000 0.064 0.000 0.826 129 A HN 0.214 nan 8.150 nan 0.000 0.444 130 K N -0.532 119.889 120.400 0.035 0.000 2.148 130 K HA -0.118 4.228 4.320 0.044 0.000 0.204 130 K C 1.975 178.582 176.600 0.011 0.000 1.050 130 K CA 1.458 57.760 56.287 0.025 0.000 0.942 130 K CB -0.120 32.398 32.500 0.031 0.000 0.724 130 K HN 0.628 nan 8.250 nan 0.000 0.446 131 E N 0.393 120.597 120.200 0.007 0.000 2.107 131 E HA -0.189 4.187 4.350 0.044 0.000 0.191 131 E C 1.870 178.461 176.600 -0.015 0.000 0.982 131 E CA 0.865 57.262 56.400 -0.005 0.000 0.809 131 E CB 0.159 29.855 29.700 -0.007 0.000 0.756 131 E HN 0.176 nan 8.360 nan 0.000 0.459 132 E N 0.917 121.109 120.200 -0.014 0.000 2.072 132 E HA -0.103 4.274 4.350 0.044 0.000 0.190 132 E C 1.814 178.389 176.600 -0.041 0.000 0.982 132 E CA 1.233 57.616 56.400 -0.029 0.000 0.803 132 E CB -0.190 29.498 29.700 -0.021 0.000 0.755 132 E HN 0.213 nan 8.360 nan 0.000 0.453 133 A N 0.880 123.688 122.820 -0.021 0.000 1.908 133 A HA -0.257 4.089 4.320 0.044 0.000 0.218 133 A C 2.223 179.796 177.584 -0.018 0.000 1.181 133 A CA 1.922 53.951 52.037 -0.012 0.000 0.627 133 A CB -0.719 18.287 19.000 0.011 0.000 0.818 133 A HN 0.458 nan 8.150 nan 0.000 0.445 134 E N -0.329 119.862 120.200 -0.016 0.000 2.106 134 E HA -0.208 4.168 4.350 0.044 0.000 0.192 134 E C 2.039 178.620 176.600 -0.032 0.000 0.984 134 E CA 1.306 57.698 56.400 -0.015 0.000 0.806 134 E CB -0.128 29.566 29.700 -0.009 0.000 0.750 134 E HN 0.624 nan 8.360 nan 0.000 0.458 135 K N 0.168 120.540 120.400 -0.047 0.000 2.057 135 K HA -0.122 4.224 4.320 0.044 0.000 0.207 135 K C 2.130 178.672 176.600 -0.098 0.000 1.049 135 K CA 1.182 57.432 56.287 -0.061 0.000 0.931 135 K CB 0.041 32.505 32.500 -0.060 0.000 0.714 135 K HN 0.164 nan 8.250 nan 0.000 0.440 136 L N -0.497 120.633 121.223 -0.155 0.000 2.209 136 L HA 0.158 4.524 4.340 0.044 0.000 0.207 136 L C 1.006 177.748 176.870 -0.213 0.000 1.094 136 L CA 0.331 54.982 54.840 -0.316 0.000 0.790 136 L CB -0.330 41.359 42.059 -0.617 0.000 0.932 136 L HN 0.431 nan 8.230 nan 0.000 0.447 137 G N -0.955 107.804 108.800 -0.067 0.000 2.758 137 G HA2 0.103 4.089 3.960 0.044 0.000 0.686 137 G HA3 0.103 4.089 3.960 0.044 0.000 0.686 137 G C 0.589 175.586 174.900 0.162 0.000 1.389 137 G CA -0.401 44.724 45.100 0.040 0.000 0.845 137 G HN 0.737 nan 8.290 nan 0.000 0.572 138 G N -1.944 106.922 108.800 0.110 0.000 2.168 138 G HA2 0.163 4.149 3.960 0.044 0.000 0.257 138 G HA3 0.163 4.149 3.960 0.044 0.000 0.257 138 G C 0.254 175.197 174.900 0.071 0.000 0.997 138 G CA 1.414 46.568 45.100 0.091 0.000 0.708 138 G HN 2.303 nan 8.290 nan 0.000 0.520 139 L N 1.012 122.290 121.223 0.091 0.000 2.516 139 L HA 0.768 5.134 4.340 0.044 0.000 0.267 139 L C 0.085 176.980 176.870 0.042 0.000 0.957 139 L CA 0.189 55.070 54.840 0.068 0.000 0.860 139 L CB 1.919 44.056 42.059 0.131 0.000 1.265 139 L HN 0.601 nan 8.230 nan 0.000 0.403 140 T N 2.829 117.398 114.554 0.026 0.000 2.888 140 T HA 0.835 5.212 4.350 0.044 0.000 0.284 140 T C -0.273 174.443 174.700 0.026 0.000 1.017 140 T CA -0.581 61.534 62.100 0.024 0.000 1.022 140 T CB 1.376 70.256 68.868 0.020 0.000 1.013 140 T HN 0.496 nan 8.240 nan 0.000 0.465 141 I N 2.097 122.686 120.570 0.032 0.000 2.466 141 I HA 0.336 4.532 4.170 0.044 0.000 0.289 141 I C -0.184 175.962 176.117 0.048 0.000 1.026 141 I CA -0.875 60.450 61.300 0.042 0.000 1.078 141 I CB 2.473 40.499 38.000 0.043 0.000 1.249 141 I HN 0.680 nan 8.210 nan 0.000 0.429 142 T N 3.788 118.376 114.554 0.056 0.000 2.799 142 T HA 0.389 4.765 4.350 0.044 0.000 0.286 142 T C -0.085 174.658 174.700 0.072 0.000 0.973 142 T CA -0.524 61.611 62.100 0.059 0.000 1.035 142 T CB 1.207 70.108 68.868 0.056 0.000 0.932 142 T HN 0.471 nan 8.240 nan 0.000 0.469 143 S N 2.173 117.920 115.700 0.079 0.000 2.478 143 S HA 0.437 4.933 4.470 0.044 0.000 0.312 143 S C 0.184 174.852 174.600 0.113 0.000 1.094 143 S CA -0.773 57.488 58.200 0.102 0.000 1.081 143 S CB 1.192 64.462 63.200 0.116 0.000 1.007 143 S HN 0.532 nan 8.310 nan 0.000 0.475 144 V N 3.899 123.890 119.914 0.127 0.000 2.585 144 V HA 0.073 4.219 4.120 0.044 0.000 0.296 144 V C 1.114 177.344 176.094 0.226 0.000 1.035 144 V CA 0.542 62.938 62.300 0.160 0.000 1.084 144 V CB 0.666 32.583 31.823 0.157 0.000 0.953 144 V HN 0.959 nan 8.190 nan 0.000 0.483 145 E N 1.976 122.310 120.200 0.222 0.000 2.201 145 E HA 0.107 4.483 4.350 0.044 0.000 0.193 145 E C 0.445 177.268 176.600 0.372 0.000 0.957 145 E CA 0.707 57.288 56.400 0.301 0.000 0.858 145 E CB 0.674 30.444 29.700 0.116 0.000 0.816 145 E HN 0.825 nan 8.360 nan 0.000 0.475 146 S N -0.629 115.243 115.700 0.286 0.000 2.550 146 S HA 0.359 4.856 4.470 0.044 0.000 0.270 146 S C -1.050 173.684 174.600 0.224 0.000 1.145 146 S CA -1.044 57.295 58.200 0.233 0.000 0.852 146 S CB 0.543 63.958 63.200 0.359 0.000 1.119 146 S HN 0.408 nan 8.310 nan 0.000 0.465 147 W N 0.955 122.292 121.300 0.061 0.000 1.460 147 W HA 0.174 4.865 4.660 0.051 0.000 0.226 147 W C 0.396 176.842 176.519 -0.122 0.000 0.808 147 W CA -0.308 56.989 57.345 -0.080 0.000 1.278 147 W CB -1.344 28.050 29.460 -0.110 0.000 0.927 147 W HN 0.904 nan 8.180 nan 0.000 0.442 148 Y N 2.408 122.560 120.300 -0.245 0.000 2.315 148 Y HA -0.186 4.394 4.550 0.049 0.000 0.288 148 Y C 1.584 177.671 175.900 0.312 0.000 1.154 148 Y CA 1.997 60.059 58.100 -0.063 0.000 1.229 148 Y CB -1.087 37.269 38.460 -0.173 0.000 0.980 148 Y HN -0.086 nan 8.280 nan 0.000 0.540 149 D N -0.300 119.755 120.400 -0.576 0.000 2.339 149 D HA -0.009 4.658 4.640 0.044 0.000 0.217 149 D C 0.127 176.425 176.300 -0.004 0.000 1.050 149 D CA 0.041 53.859 54.000 -0.303 0.000 0.856 149 D CB -0.509 39.970 40.800 -0.535 0.000 0.922 149 D HN 0.415 nan 8.370 nan 0.000 0.518 150 E N 1.837 122.120 120.200 0.138 0.000 2.498 150 E HA 0.023 4.399 4.350 0.044 0.000 0.252 150 E C -1.659 175.077 176.600 0.225 0.000 1.025 150 E CA -1.470 55.043 56.400 0.188 0.000 0.938 150 E CB 1.083 30.931 29.700 0.247 0.000 0.947 150 E HN -0.065 nan 8.360 nan 0.000 0.478 151 P HA -0.198 nan 4.420 nan 0.000 0.216 151 P C 0.430 177.825 177.300 0.158 0.000 1.150 151 P CA 1.727 64.902 63.100 0.124 0.000 0.843 151 P CB 0.181 31.928 31.700 0.078 0.000 0.787 152 K N -2.039 118.462 120.400 0.170 0.000 2.147 152 K HA -0.146 4.200 4.320 0.044 0.000 0.205 152 K C 1.945 178.723 176.600 0.296 0.000 1.049 152 K CA 1.100 57.496 56.287 0.182 0.000 0.936 152 K CB -0.558 32.024 32.500 0.136 0.000 0.722 152 K HN 0.140 nan 8.250 nan 0.000 0.446 153 F N 1.137 121.223 119.950 0.226 0.000 2.149 153 F HA -0.135 4.417 4.527 0.041 0.000 0.294 153 F C 1.818 177.849 175.800 0.384 0.000 1.095 153 F CA 0.822 59.038 58.000 0.360 0.000 1.276 153 F CB -0.381 38.914 39.000 0.492 0.000 1.023 153 F HN -0.309 nan 8.300 nan 0.000 0.480 154 V N 0.220 120.245 119.914 0.186 0.000 2.282 154 V HA -0.360 3.786 4.120 0.044 0.000 0.249 154 V C 2.368 178.497 176.094 0.058 0.000 1.057 154 V CA 2.515 64.851 62.300 0.061 0.000 1.032 154 V CB -1.462 30.426 31.823 0.109 0.000 0.645 154 V HN 0.432 nan 8.190 nan 0.000 0.447 155 T N -0.969 113.635 114.554 0.083 0.000 2.759 155 T HA -0.270 4.106 4.350 0.044 0.000 0.269 155 T C 1.676 176.383 174.700 0.011 0.000 1.042 155 T CA 2.150 64.278 62.100 0.047 0.000 1.140 155 T CB -0.442 68.461 68.868 0.058 0.000 0.864 155 T HN 0.606 nan 8.240 nan 0.000 0.455 156 Y N 0.147 120.409 120.300 -0.063 0.000 2.069 156 Y HA -0.279 4.296 4.550 0.041 0.000 0.278 156 Y C 2.080 177.825 175.900 -0.258 0.000 1.175 156 Y CA 1.435 59.422 58.100 -0.187 0.000 1.134 156 Y CB -0.508 37.797 38.460 -0.258 0.000 0.965 156 Y HN 0.299 nan 8.280 nan 0.000 0.498 157 W N -1.142 120.100 121.300 -0.096 0.000 2.418 157 W HA -0.105 4.588 4.660 0.055 0.000 0.292 157 W C 2.434 178.839 176.519 -0.189 0.000 1.213 157 W CA 1.134 58.387 57.345 -0.153 0.000 1.283 157 W CB -0.456 28.907 29.460 -0.162 0.000 1.119 157 W HN -0.157 nan 8.180 nan 0.000 0.542 158 V N 0.544 120.500 119.914 0.069 0.000 2.287 158 V HA -0.328 3.819 4.120 0.044 0.000 0.248 158 V C 1.720 177.777 176.094 -0.062 0.000 1.053 158 V CA 2.179 64.470 62.300 -0.015 0.000 1.027 158 V CB -0.751 31.053 31.823 -0.030 0.000 0.646 158 V HN 0.085 nan 8.190 nan 0.000 0.447 159 D N -0.580 119.749 120.400 -0.118 0.000 2.149 159 D HA -0.089 4.578 4.640 0.044 0.000 0.201 159 D C 2.436 178.636 176.300 -0.168 0.000 0.972 159 D CA 0.737 54.648 54.000 -0.147 0.000 0.835 159 D CB -0.257 40.438 40.800 -0.175 0.000 0.966 159 D HN 0.259 nan 8.370 nan 0.000 0.476 160 R N 0.611 120.959 120.500 -0.254 0.000 2.081 160 R HA -0.041 4.325 4.340 0.044 0.000 0.235 160 R C 2.430 178.721 176.300 -0.015 0.000 1.131 160 R CA 0.396 56.385 56.100 -0.185 0.000 0.960 160 R CB -1.150 28.981 30.300 -0.281 0.000 0.856 160 R HN 0.174 nan 8.270 nan 0.000 0.436 161 V N 1.669 121.611 119.914 0.048 0.000 2.295 161 V HA -0.238 3.908 4.120 0.044 0.000 0.246 161 V C 2.339 178.487 176.094 0.090 0.000 1.049 161 V CA 1.723 64.082 62.300 0.099 0.000 1.024 161 V CB -0.407 31.450 31.823 0.057 0.000 0.648 161 V HN 0.298 nan 8.190 nan 0.000 0.447 162 K N -0.092 120.302 120.400 -0.010 0.000 2.044 162 K HA -0.253 4.093 4.320 0.044 0.000 0.210 162 K C 2.150 178.753 176.600 0.004 0.000 1.049 162 K CA 2.071 58.343 56.287 -0.025 0.000 0.927 162 K CB -0.234 32.230 32.500 -0.060 0.000 0.713 162 K HN 0.552 nan 8.250 nan 0.000 0.443 163 E N -0.291 119.896 120.200 -0.021 0.000 2.110 163 E HA -0.153 4.224 4.350 0.044 0.000 0.193 163 E C 1.991 178.570 176.600 -0.035 0.000 0.988 163 E CA 1.582 57.964 56.400 -0.029 0.000 0.804 163 E CB -0.032 29.640 29.700 -0.047 0.000 0.745 163 E HN 0.266 nan 8.360 nan 0.000 0.458 164 T N 0.101 114.635 114.554 -0.033 0.000 2.674 164 T HA -0.169 4.207 4.350 0.044 0.000 0.265 164 T C 1.488 176.024 174.700 -0.275 0.000 1.039 164 T CA 1.262 63.268 62.100 -0.156 0.000 1.150 164 T CB -0.432 68.348 68.868 -0.148 0.000 0.864 164 T HN 0.193 nan 8.240 nan 0.000 0.427 165 Y N 1.444 121.603 120.300 -0.235 0.000 2.181 165 Y HA -0.004 4.571 4.550 0.042 0.000 0.288 165 Y C 2.733 178.534 175.900 -0.164 0.000 1.146 165 Y CA 0.755 58.724 58.100 -0.218 0.000 1.164 165 Y CB -0.804 37.560 38.460 -0.159 0.000 0.982 165 Y HN 0.194 nan 8.280 nan 0.000 0.515 166 A N -0.496 122.343 122.820 0.030 0.000 1.978 166 A HA -0.213 4.133 4.320 0.044 0.000 0.220 166 A C 2.311 179.875 177.584 -0.034 0.000 1.170 166 A CA 1.984 54.018 52.037 -0.004 0.000 0.636 166 A CB -1.025 17.971 19.000 -0.008 0.000 0.810 166 A HN 0.471 nan 8.150 nan 0.000 0.448 167 S N -1.322 114.337 115.700 -0.068 0.000 2.603 167 S HA 0.239 4.735 4.470 0.044 0.000 0.220 167 S C 0.796 175.352 174.600 -0.074 0.000 0.967 167 S CA -0.115 58.049 58.200 -0.060 0.000 0.920 167 S CB -0.481 62.690 63.200 -0.049 0.000 0.773 167 S HN 0.479 nan 8.310 nan 0.000 0.529 168 M N 2.517 122.036 119.600 -0.135 0.000 2.228 168 M HA 0.378 4.884 4.480 0.044 0.000 0.326 168 M C -2.253 174.029 176.300 -0.029 0.000 1.122 168 M CA -2.093 53.135 55.300 -0.121 0.000 1.161 168 M CB 0.335 32.797 32.600 -0.231 0.000 1.437 168 M HN 0.029 nan 8.290 nan 0.000 0.465 169 P HA 0.082 nan 4.420 nan 0.000 0.274 169 P C -0.057 177.249 177.300 0.010 0.000 1.237 169 P CA -0.186 62.925 63.100 0.018 0.000 0.793 169 P CB 0.434 32.155 31.700 0.036 0.000 0.977 170 E N 1.507 121.715 120.200 0.012 0.000 2.086 170 E HA -0.236 4.140 4.350 0.044 0.000 0.200 170 E C 1.361 177.971 176.600 0.017 0.000 1.012 170 E CA 1.910 58.318 56.400 0.012 0.000 0.812 170 E CB -0.721 28.986 29.700 0.012 0.000 0.743 170 E HN 0.652 nan 8.360 nan 0.000 0.453 171 D N 0.450 120.862 120.400 0.021 0.000 2.117 171 D HA -0.165 4.501 4.640 0.044 0.000 0.198 171 D C 1.684 178.003 176.300 0.031 0.000 0.982 171 D CA 1.071 55.086 54.000 0.026 0.000 0.828 171 D CB -0.555 40.263 40.800 0.029 0.000 0.967 171 D HN 0.255 nan 8.370 nan 0.000 0.464 172 E N 0.195 120.413 120.200 0.030 0.000 2.047 172 E HA -0.139 4.238 4.350 0.044 0.000 0.191 172 E C 2.334 178.926 176.600 -0.014 0.000 0.987 172 E CA 0.551 56.965 56.400 0.024 0.000 0.799 172 E CB -0.045 29.680 29.700 0.041 0.000 0.752 172 E HN 0.199 nan 8.360 nan 0.000 0.449 173 R N 0.849 121.336 120.500 -0.022 0.000 2.117 173 R HA -0.173 4.193 4.340 0.044 0.000 0.243 173 R C 1.683 178.026 176.300 0.072 0.000 1.143 173 R CA 1.300 57.406 56.100 0.011 0.000 0.968 173 R CB 0.094 30.415 30.300 0.035 0.000 0.863 173 R HN 0.088 nan 8.270 nan 0.000 0.444 174 E N -0.309 119.921 120.200 0.049 0.000 2.427 174 E HA -0.080 4.296 4.350 0.044 0.000 0.196 174 E C 0.172 176.812 176.600 0.067 0.000 1.028 174 E CA 0.512 56.944 56.400 0.053 0.000 0.864 174 E CB 0.075 29.795 29.700 0.033 0.000 0.813 174 E HN 0.203 nan 8.360 nan 0.000 0.514 175 N N 0.172 118.915 118.700 0.072 0.000 2.622 175 N HA 0.191 4.957 4.740 0.044 0.000 0.304 175 N C -1.410 174.186 175.510 0.143 0.000 1.844 175 N CA -0.077 53.042 53.050 0.115 0.000 0.886 175 N CB 0.547 39.078 38.487 0.072 0.000 1.366 175 N HN -0.052 nan 8.380 nan 0.000 0.491 176 A N 0.393 123.246 122.820 0.056 0.000 2.311 176 A HA 0.829 5.175 4.320 0.044 0.000 0.334 176 A C -0.552 176.806 177.584 -0.377 0.000 1.139 176 A CA -0.537 51.410 52.037 -0.150 0.000 0.830 176 A CB 1.160 20.027 19.000 -0.222 0.000 1.234 176 A HN 0.347 nan 8.150 nan 0.000 0.483 177 M N 1.422 120.580 119.600 -0.737 0.000 2.326 177 M HA 0.610 5.116 4.480 0.044 0.000 0.306 177 M C -1.842 174.188 176.300 -0.450 0.000 1.054 177 M CA -1.034 53.753 55.300 -0.855 0.000 0.922 177 M CB 1.489 33.181 32.600 -1.512 0.000 1.632 177 M HN 0.587 nan 8.290 nan 0.000 0.436 178 L N 6.603 127.692 121.223 -0.224 0.000 2.272 178 L HA 0.655 5.021 4.340 0.044 0.000 0.289 178 L C -1.597 175.185 176.870 -0.146 0.000 1.032 178 L CA 0.038 54.806 54.840 -0.121 0.000 0.810 178 L CB 0.483 42.542 42.059 0.000 0.000 1.205 178 L HN 0.785 nan 8.230 nan 0.000 0.422 179 I N 6.144 126.574 120.570 -0.234 0.000 2.355 179 I HA 0.350 4.546 4.170 0.044 0.000 0.288 179 I C -0.743 175.271 176.117 -0.172 0.000 0.999 179 I CA -0.727 60.455 61.300 -0.198 0.000 1.163 179 I CB 1.696 39.547 38.000 -0.249 0.000 1.316 179 I HN 0.276 nan 8.210 nan 0.000 0.454 180 V N 5.827 125.634 119.914 -0.178 0.000 2.398 180 V HA 0.552 4.698 4.120 0.044 0.000 0.286 180 V C 0.109 176.018 176.094 -0.310 0.000 1.026 180 V CA -0.249 61.903 62.300 -0.246 0.000 0.868 180 V CB 1.564 33.229 31.823 -0.263 0.000 0.982 180 V HN 0.878 nan 8.190 nan 0.000 0.443 181 S N 3.557 119.098 115.700 -0.265 0.000 2.618 181 S HA 0.999 5.495 4.470 0.044 0.000 0.277 181 S C -0.657 173.824 174.600 -0.199 0.000 1.138 181 S CA -0.186 57.853 58.200 -0.270 0.000 0.844 181 S CB 2.455 65.618 63.200 -0.060 0.000 1.127 181 S HN 1.429 nan 8.310 nan 0.000 0.474 182 A N 0.640 123.337 122.820 -0.205 0.000 2.583 182 A HA 0.702 5.048 4.320 0.044 0.000 0.289 182 A C -1.003 176.748 177.584 0.278 0.000 1.151 182 A CA -0.722 51.266 52.037 -0.081 0.000 0.695 182 A CB 0.572 19.424 19.000 -0.247 0.000 1.290 182 A HN 0.988 nan 8.150 nan 0.000 0.419 183 H N 1.030 120.189 119.070 0.148 0.000 2.964 183 H HA 0.229 4.811 4.556 0.043 0.000 0.328 183 H C 0.689 176.386 175.328 0.615 0.000 1.030 183 H CA 1.406 57.703 56.048 0.415 0.000 1.445 183 H CB 0.936 30.842 29.762 0.241 0.000 1.449 183 H HN 0.655 nan 8.280 nan 0.000 0.581 184 S N 3.916 119.983 115.700 0.612 0.000 2.579 184 S HA 0.312 4.808 4.470 0.044 0.000 0.275 184 S C -0.051 174.947 174.600 0.663 0.000 1.345 184 S CA -0.549 57.991 58.200 0.567 0.000 1.031 184 S CB 0.210 63.694 63.200 0.472 0.000 0.892 184 S HN 0.535 nan 8.310 nan 0.000 0.529 185 L N 3.481 124.811 121.223 0.179 0.000 2.327 185 L HA 0.516 4.883 4.340 0.044 0.000 0.258 185 L C -2.433 173.951 176.870 -0.810 0.000 1.024 185 L CA -2.802 51.839 54.840 -0.331 0.000 0.825 185 L CB 2.297 44.185 42.059 -0.286 0.000 1.386 185 L HN 0.457 nan 8.230 nan 0.000 0.417 186 P HA 0.006 nan 4.420 nan 0.000 0.265 186 P C 0.057 177.075 177.300 -0.470 0.000 1.193 186 P CA 0.181 62.595 63.100 -1.143 0.000 0.765 186 P CB 0.593 31.786 31.700 -0.844 0.000 0.823 187 E N 2.962 122.961 120.200 -0.336 0.000 2.265 187 E HA -0.224 4.152 4.350 0.044 0.000 0.196 187 E C 1.599 178.103 176.600 -0.160 0.000 0.996 187 E CA 0.811 57.092 56.400 -0.198 0.000 0.832 187 E CB 0.004 29.628 29.700 -0.125 0.000 0.756 187 E HN 0.472 nan 8.360 nan 0.000 0.491 188 K N 1.207 121.512 120.400 -0.158 0.000 2.442 188 K HA -0.168 4.178 4.320 0.044 0.000 0.199 188 K C 1.966 178.432 176.600 -0.224 0.000 1.044 188 K CA 1.375 57.562 56.287 -0.166 0.000 0.941 188 K CB -0.729 31.700 32.500 -0.118 0.000 0.759 188 K HN 0.334 nan 8.250 nan 0.000 0.472 189 I N 0.452 120.968 120.570 -0.090 0.000 2.454 189 I HA -0.252 3.944 4.170 0.044 0.000 0.254 189 I C 2.186 178.254 176.117 -0.082 0.000 1.156 189 I CA 1.357 62.663 61.300 0.009 0.000 1.433 189 I CB -0.567 37.487 38.000 0.090 0.000 1.082 189 I HN 0.125 nan 8.210 nan 0.000 0.432 190 K N 2.618 122.943 120.400 -0.124 0.000 2.211 190 K HA -0.241 4.106 4.320 0.044 0.000 0.204 190 K C 1.792 178.282 176.600 -0.183 0.000 1.047 190 K CA 2.015 58.238 56.287 -0.106 0.000 0.935 190 K CB -0.706 31.739 32.500 -0.092 0.000 0.728 190 K HN 0.759 nan 8.250 nan 0.000 0.452 191 E N 0.431 120.398 120.200 -0.389 0.000 2.268 191 E HA -0.143 4.234 4.350 0.044 0.000 0.195 191 E C 0.856 177.201 176.600 -0.425 0.000 0.995 191 E CA 0.701 56.825 56.400 -0.460 0.000 0.836 191 E CB -0.268 29.071 29.700 -0.602 0.000 0.763 191 E HN 0.431 nan 8.360 nan 0.000 0.491 192 F N 0.621 120.553 119.950 -0.030 0.000 2.727 192 F HA 0.408 4.961 4.527 0.043 0.000 0.302 192 F C 1.552 177.357 175.800 0.009 0.000 1.097 192 F CA -0.026 57.962 58.000 -0.020 0.000 1.330 192 F CB 0.440 39.415 39.000 -0.042 0.000 1.084 192 F HN 0.137 nan 8.300 nan 0.000 0.578 193 G N 0.943 109.806 108.800 0.106 0.000 2.221 193 G HA2 -0.311 3.676 3.960 0.044 0.000 0.265 193 G HA3 -0.311 3.676 3.960 0.044 0.000 0.265 193 G C -0.019 174.968 174.900 0.145 0.000 1.041 193 G CA 0.221 45.379 45.100 0.096 0.000 0.807 193 G HN 0.362 nan 8.290 nan 0.000 0.502 194 D N 0.451 120.959 120.400 0.180 0.000 2.487 194 D HA 0.175 4.841 4.640 0.044 0.000 0.243 194 D C -0.151 176.281 176.300 0.220 0.000 1.154 194 D CA -0.941 53.196 54.000 0.227 0.000 0.876 194 D CB 1.127 42.044 40.800 0.195 0.000 1.161 194 D HN 0.246 nan 8.370 nan 0.000 0.478 195 P HA -0.080 nan 4.420 nan 0.000 0.249 195 P C 1.224 178.674 177.300 0.250 0.000 1.229 195 P CA 0.074 63.308 63.100 0.224 0.000 0.788 195 P CB 0.036 31.864 31.700 0.213 0.000 1.072 196 Y N 3.388 123.780 120.300 0.153 0.000 2.030 196 Y HA -0.210 4.373 4.550 0.055 0.000 0.272 196 Y C -0.721 175.288 175.900 0.182 0.000 1.185 196 Y CA 2.643 60.820 58.100 0.128 0.000 1.120 196 Y CB -2.083 36.430 38.460 0.089 0.000 0.955 196 Y HN 0.069 nan 8.280 nan 0.000 0.495 197 P HA -0.145 nan 4.420 nan 0.000 0.215 197 P C 1.245 178.691 177.300 0.244 0.000 1.153 197 P CA 2.279 65.595 63.100 0.360 0.000 0.853 197 P CB -0.045 31.826 31.700 0.284 0.000 0.788 198 D N -0.684 119.783 120.400 0.111 0.000 2.117 198 D HA -0.148 4.518 4.640 0.044 0.000 0.198 198 D C 2.079 178.373 176.300 -0.010 0.000 0.982 198 D CA 1.073 55.104 54.000 0.051 0.000 0.828 198 D CB -0.436 40.392 40.800 0.046 0.000 0.967 198 D HN 0.331 nan 8.370 nan 0.000 0.464 199 Q N -0.048 119.677 119.800 -0.125 0.000 2.119 199 Q HA -0.116 4.250 4.340 0.044 0.000 0.201 199 Q C 2.259 177.957 176.000 -0.503 0.000 0.972 199 Q CA 0.524 56.052 55.803 -0.459 0.000 0.847 199 Q CB -0.070 28.362 28.738 -0.511 0.000 0.903 199 Q HN 0.185 nan 8.270 nan 0.000 0.433 200 L N -0.052 120.848 121.223 -0.539 0.000 2.056 200 L HA -0.154 4.212 4.340 0.044 0.000 0.207 200 L C 1.837 178.484 176.870 -0.372 0.000 1.078 200 L CA 1.934 56.357 54.840 -0.696 0.000 0.749 200 L CB -0.392 41.095 42.059 -0.954 0.000 0.901 200 L HN 0.138 nan 8.230 nan 0.000 0.433 201 H N -0.691 118.238 119.070 -0.235 0.000 2.387 201 H HA -0.150 4.384 4.556 -0.037 0.000 0.299 201 H C 2.185 177.496 175.328 -0.029 0.000 1.090 201 H CA 1.757 57.749 56.048 -0.092 0.000 1.332 201 H CB 0.070 29.814 29.762 -0.032 0.000 1.386 201 H HN 0.512 nan 8.280 nan 0.000 0.516 202 E N -0.038 120.208 120.200 0.076 0.000 2.072 202 E HA -0.165 4.211 4.350 0.044 0.000 0.191 202 E C 2.243 178.926 176.600 0.138 0.000 0.985 202 E CA 1.091 57.568 56.400 0.128 0.000 0.801 202 E CB 0.050 29.881 29.700 0.218 0.000 0.750 202 E HN 0.276 nan 8.360 nan 0.000 0.452 203 S N 0.142 115.909 115.700 0.112 0.000 2.359 203 S HA -0.252 4.244 4.470 0.044 0.000 0.223 203 S C 1.977 176.554 174.600 -0.038 0.000 1.039 203 S CA 1.272 59.561 58.200 0.148 0.000 1.042 203 S CB -0.369 62.954 63.200 0.204 0.000 0.915 203 S HN 0.502 nan 8.310 nan 0.000 0.439 204 A N 1.694 124.435 122.820 -0.133 0.000 1.877 204 A HA -0.153 4.193 4.320 0.044 0.000 0.216 204 A C 2.064 179.378 177.584 -0.450 0.000 1.186 204 A CA 1.697 53.582 52.037 -0.254 0.000 0.620 204 A CB -0.593 18.330 19.000 -0.128 0.000 0.822 204 A HN 0.379 nan 8.150 nan 0.000 0.443 205 K N -0.018 120.252 120.400 -0.218 0.000 2.020 205 K HA -0.163 4.183 4.320 0.044 0.000 0.212 205 K C 1.985 178.466 176.600 -0.198 0.000 1.050 205 K CA 1.940 58.114 56.287 -0.188 0.000 0.929 205 K CB -0.566 31.961 32.500 0.046 0.000 0.714 205 K HN 0.518 nan 8.250 nan 0.000 0.443 206 L N 0.580 121.753 121.223 -0.083 0.000 2.012 206 L HA -0.207 4.159 4.340 0.044 0.000 0.210 206 L C 2.594 179.404 176.870 -0.099 0.000 1.073 206 L CA 1.216 56.030 54.840 -0.043 0.000 0.748 206 L CB -0.386 41.704 42.059 0.051 0.000 0.891 206 L HN 0.184 nan 8.230 nan 0.000 0.431 207 I N -0.266 120.217 120.570 -0.145 0.000 2.163 207 I HA -0.254 3.942 4.170 0.044 0.000 0.240 207 I C 2.836 178.808 176.117 -0.242 0.000 1.081 207 I CA 1.167 62.370 61.300 -0.160 0.000 1.353 207 I CB -0.522 37.373 38.000 -0.173 0.000 1.054 207 I HN 0.177 nan 8.210 nan 0.000 0.407 208 A N 0.324 122.895 122.820 -0.414 0.000 1.883 208 A HA -0.293 4.053 4.320 0.044 0.000 0.217 208 A C 2.335 179.736 177.584 -0.305 0.000 1.186 208 A CA 2.129 53.881 52.037 -0.475 0.000 0.624 208 A CB -0.761 17.651 19.000 -0.980 0.000 0.822 208 A HN 0.518 nan 8.150 nan 0.000 0.444 209 E N -0.649 119.399 120.200 -0.253 0.000 2.058 209 E HA -0.149 4.228 4.350 0.044 0.000 0.194 209 E C 2.077 178.608 176.600 -0.116 0.000 0.997 209 E CA 1.191 57.507 56.400 -0.140 0.000 0.801 209 E CB -0.453 29.192 29.700 -0.092 0.000 0.746 209 E HN 0.512 nan 8.360 nan 0.000 0.450 210 G N 0.278 109.011 108.800 -0.112 0.000 2.422 210 G HA2 -0.187 3.800 3.960 0.044 0.000 0.218 210 G HA3 -0.187 3.800 3.960 0.044 0.000 0.218 210 G C 1.511 176.348 174.900 -0.105 0.000 1.140 210 G CA 0.735 45.784 45.100 -0.084 0.000 0.775 210 G HN 0.393 nan 8.290 nan 0.000 0.545 211 A N -0.312 122.419 122.820 -0.149 0.000 2.218 211 A HA 0.469 4.815 4.320 0.044 0.000 0.209 211 A C 1.941 179.394 177.584 -0.219 0.000 1.168 211 A CA 1.257 53.183 52.037 -0.184 0.000 0.804 211 A CB -0.397 18.465 19.000 -0.230 0.000 0.834 211 A HN 1.586 nan 8.150 nan 0.000 0.482 212 G N -0.862 107.825 108.800 -0.188 0.000 2.225 212 G HA2 -0.157 3.829 3.960 0.044 0.000 0.264 212 G HA3 -0.157 3.829 3.960 0.044 0.000 0.264 212 G C -0.049 174.714 174.900 -0.228 0.000 1.060 212 G CA 0.217 45.215 45.100 -0.170 0.000 0.833 212 G HN 0.801 nan 8.290 nan 0.000 0.498 213 V N 0.633 120.384 119.914 -0.270 0.000 2.350 213 V HA 0.440 4.586 4.120 0.044 0.000 0.276 213 V C 1.335 177.372 176.094 -0.094 0.000 1.028 213 V CA 0.605 62.733 62.300 -0.288 0.000 0.860 213 V CB 1.418 32.995 31.823 -0.410 0.000 0.990 213 V HN 0.327 nan 8.190 nan 0.000 0.453 214 S N 2.775 118.450 115.700 -0.042 0.000 2.425 214 S HA 0.067 4.564 4.470 0.044 0.000 0.225 214 S C 0.776 175.426 174.600 0.084 0.000 1.024 214 S CA 0.541 58.763 58.200 0.036 0.000 0.951 214 S CB 0.123 63.329 63.200 0.009 0.000 0.796 214 S HN 0.759 nan 8.310 nan 0.000 0.498 215 E N 1.673 121.897 120.200 0.039 0.000 2.035 215 E HA 0.362 4.738 4.350 0.044 0.000 0.271 215 E C -0.988 175.604 176.600 -0.012 0.000 0.953 215 E CA -0.317 56.071 56.400 -0.020 0.000 0.777 215 E CB 0.714 30.386 29.700 -0.046 0.000 1.104 215 E HN 0.551 nan 8.360 nan 0.000 0.408 216 Y N 0.223 120.431 120.300 -0.154 0.000 2.644 216 Y HA 0.837 5.435 4.550 0.080 0.000 0.338 216 Y C -1.316 174.493 175.900 -0.151 0.000 1.119 216 Y CA -1.391 56.603 58.100 -0.177 0.000 1.060 216 Y CB 1.174 39.536 38.460 -0.164 0.000 1.294 216 Y HN 0.322 nan 8.280 nan 0.000 0.472 217 A N 0.867 123.602 122.820 -0.141 0.000 2.587 217 A HA 0.753 5.100 4.320 0.044 0.000 0.293 217 A C -2.082 175.412 177.584 -0.150 0.000 1.087 217 A CA -0.849 51.063 52.037 -0.208 0.000 0.692 217 A CB 1.575 20.490 19.000 -0.142 0.000 1.291 217 A HN 0.783 nan 8.150 nan 0.000 0.407 218 V N 0.943 120.710 119.914 -0.245 0.000 2.435 218 V HA 0.722 4.868 4.120 0.044 0.000 0.290 218 V C 0.741 176.610 176.094 -0.376 0.000 1.030 218 V CA 0.503 62.544 62.300 -0.432 0.000 0.881 218 V CB 1.412 32.719 31.823 -0.860 0.000 0.983 218 V HN 1.345 nan 8.190 nan 0.000 0.445 219 G N 3.189 111.728 108.800 -0.434 0.000 2.658 219 G HA2 0.698 4.684 3.960 0.044 0.000 0.292 219 G HA3 0.698 4.684 3.960 0.044 0.000 0.292 219 G C -2.081 172.510 174.900 -0.515 0.000 1.320 219 G CA -0.660 44.256 45.100 -0.306 0.000 0.933 219 G HN 0.576 nan 8.290 nan 0.000 0.476 220 W N -0.360 120.962 121.300 0.036 0.000 2.781 220 W HA 0.646 5.324 4.660 0.030 0.000 0.345 220 W C 0.146 176.710 176.519 0.075 0.000 1.085 220 W CA -0.611 56.773 57.345 0.065 0.000 1.198 220 W CB 2.097 31.616 29.460 0.098 0.000 1.423 220 W HN 0.754 nan 8.180 nan 0.000 0.532 221 Q N -0.592 119.409 119.800 0.334 0.000 2.553 221 Q HA 0.607 4.974 4.340 0.044 0.000 0.293 221 Q C -0.287 175.719 176.000 0.011 0.000 1.038 221 Q CA -0.869 55.031 55.803 0.162 0.000 0.777 221 Q CB 1.831 30.645 28.738 0.128 0.000 1.487 221 Q HN 0.494 nan 8.270 nan 0.000 0.426 222 S N -0.935 114.713 115.700 -0.087 0.000 3.672 222 S HA -0.227 4.269 4.470 0.044 0.000 0.319 222 S C -0.156 174.257 174.600 -0.312 0.000 1.151 222 S CA 1.369 59.430 58.200 -0.232 0.000 0.911 222 S CB -2.177 60.817 63.200 -0.344 0.000 0.939 222 S HN 0.790 nan 8.310 nan 0.000 0.524 223 E N 0.995 121.059 120.200 -0.225 0.000 2.415 223 E HA 0.448 4.824 4.350 0.044 0.000 0.262 223 E C 0.902 177.030 176.600 -0.787 0.000 1.038 223 E CA -0.064 56.050 56.400 -0.476 0.000 0.921 223 E CB 0.315 29.796 29.700 -0.366 0.000 0.950 223 E HN 0.394 nan 8.360 nan 0.000 0.438 224 G N 1.426 109.309 108.800 -1.528 0.000 2.599 224 G HA2 0.002 3.988 3.960 0.044 0.000 0.264 224 G HA3 0.002 3.988 3.960 0.044 0.000 0.264 224 G C -0.460 173.895 174.900 -0.908 0.000 1.200 224 G CA -0.718 43.814 45.100 -0.947 0.000 0.896 224 G HN 0.756 nan 8.290 nan 0.000 0.536 225 N N -0.162 118.313 118.700 -0.374 0.000 2.699 225 N HA 0.266 5.033 4.740 0.044 0.000 0.232 225 N C -0.143 175.345 175.510 -0.036 0.000 1.027 225 N CA -0.382 52.541 53.050 -0.212 0.000 0.920 225 N CB 0.546 38.958 38.487 -0.125 0.000 1.148 225 N HN 0.589 nan 8.380 nan 0.000 0.509 226 T N 0.329 114.936 114.554 0.089 0.000 2.930 226 T HA 0.464 4.840 4.350 0.044 0.000 0.290 226 T C -1.879 172.933 174.700 0.187 0.000 1.052 226 T CA -1.551 60.677 62.100 0.214 0.000 1.017 226 T CB 1.691 70.801 68.868 0.404 0.000 1.137 226 T HN 0.099 nan 8.240 nan 0.000 0.511 227 P HA 0.041 nan 4.420 nan 0.000 0.220 227 P C 0.074 177.445 177.300 0.118 0.000 1.148 227 P CA 0.880 64.041 63.100 0.102 0.000 0.803 227 P CB -0.145 31.599 31.700 0.073 0.000 0.782 228 D N -0.448 120.039 120.400 0.145 0.000 2.312 228 D HA 0.203 4.869 4.640 0.044 0.000 0.248 228 D C -2.520 173.910 176.300 0.216 0.000 1.086 228 D CA -2.382 51.687 54.000 0.114 0.000 0.948 228 D CB -0.139 40.684 40.800 0.039 0.000 1.162 228 D HN 0.062 nan 8.370 nan 0.000 0.446 229 P HA 0.178 nan 4.420 nan 0.000 0.277 229 P C -0.783 176.503 177.300 -0.025 0.000 1.240 229 P CA -0.475 62.758 63.100 0.222 0.000 0.798 229 P CB 0.126 31.895 31.700 0.115 0.000 0.979 230 W N -0.621 120.645 121.300 -0.057 0.000 3.115 230 W HA -0.165 4.519 4.660 0.040 0.000 0.452 230 W C -0.435 176.008 176.519 -0.127 0.000 1.828 230 W CA -0.237 57.060 57.345 -0.079 0.000 0.469 230 W CB -2.449 26.988 29.460 -0.037 0.000 2.862 230 W HN 0.205 nan 8.180 nan 0.000 0.437 231 L N 3.034 124.194 121.223 -0.104 0.000 2.559 231 L HA 0.393 4.760 4.340 0.044 0.000 0.282 231 L C 1.381 178.135 176.870 -0.193 0.000 1.232 231 L CA 1.221 55.829 54.840 -0.387 0.000 0.885 231 L CB -0.083 41.298 42.059 -1.130 0.000 1.131 231 L HN 0.556 nan 8.230 nan 0.000 0.498 232 G N 3.183 111.970 108.800 -0.023 0.000 2.798 232 G HA2 0.702 4.688 3.960 0.044 0.000 0.286 232 G HA3 0.702 4.688 3.960 0.044 0.000 0.286 232 G C -2.851 172.297 174.900 0.413 0.000 1.389 232 G CA -0.850 44.395 45.100 0.242 0.000 0.894 232 G HN 0.408 nan 8.290 nan 0.000 0.488 233 P HA 0.197 nan 4.420 nan 0.000 0.277 233 P C -0.851 176.606 177.300 0.260 0.000 1.240 233 P CA -0.327 62.913 63.100 0.233 0.000 0.798 233 P CB 1.387 33.181 31.700 0.157 0.000 0.979 234 D N 0.759 121.269 120.400 0.184 0.000 2.341 234 D HA -0.001 4.665 4.640 0.044 0.000 0.245 234 D C 1.469 177.837 176.300 0.113 0.000 1.106 234 D CA -0.419 53.677 54.000 0.160 0.000 0.905 234 D CB 1.689 42.548 40.800 0.098 0.000 1.202 234 D HN 0.141 nan 8.370 nan 0.000 0.426 235 V N 1.888 121.865 119.914 0.106 0.000 2.392 235 V HA -0.304 3.843 4.120 0.044 0.000 0.249 235 V C 2.142 178.280 176.094 0.072 0.000 1.059 235 V CA 1.518 63.883 62.300 0.108 0.000 1.051 235 V CB -0.955 30.955 31.823 0.145 0.000 0.658 235 V HN 0.582 nan 8.190 nan 0.000 0.455 236 Q N 0.433 120.240 119.800 0.012 0.000 2.030 236 Q HA -0.203 4.163 4.340 0.044 0.000 0.204 236 Q C 2.236 178.222 176.000 -0.023 0.000 0.986 236 Q CA 2.071 57.848 55.803 -0.043 0.000 0.843 236 Q CB -0.387 28.308 28.738 -0.070 0.000 0.904 236 Q HN 0.682 nan 8.270 nan 0.000 0.420 237 D N 0.611 121.018 120.400 0.011 0.000 2.117 237 D HA -0.137 4.529 4.640 0.044 0.000 0.197 237 D C 1.962 178.292 176.300 0.049 0.000 0.987 237 D CA 0.732 54.750 54.000 0.029 0.000 0.829 237 D CB -0.167 40.661 40.800 0.045 0.000 0.961 237 D HN 0.094 nan 8.370 nan 0.000 0.460 238 L N 1.118 122.380 121.223 0.065 0.000 2.017 238 L HA -0.155 4.211 4.340 0.044 0.000 0.208 238 L C 2.225 179.151 176.870 0.093 0.000 1.073 238 L CA 1.770 56.660 54.840 0.084 0.000 0.745 238 L CB -0.994 41.113 42.059 0.080 0.000 0.894 238 L HN -0.068 nan 8.230 nan 0.000 0.432 239 T N -0.310 114.262 114.554 0.031 0.000 2.607 239 T HA -0.302 4.074 4.350 0.044 0.000 0.267 239 T C 2.017 176.665 174.700 -0.086 0.000 1.049 239 T CA 2.062 64.074 62.100 -0.146 0.000 1.162 239 T CB -0.340 68.359 68.868 -0.281 0.000 0.863 239 T HN 0.351 nan 8.240 nan 0.000 0.424 240 R N 0.597 121.077 120.500 -0.035 0.000 2.081 240 R HA -0.146 4.220 4.340 0.044 0.000 0.235 240 R C 2.321 178.734 176.300 0.188 0.000 1.131 240 R CA 1.955 58.092 56.100 0.063 0.000 0.960 240 R CB -0.386 29.926 30.300 0.020 0.000 0.856 240 R HN 0.347 nan 8.270 nan 0.000 0.436 241 D N 0.152 120.637 120.400 0.141 0.000 2.097 241 D HA -0.164 4.503 4.640 0.044 0.000 0.195 241 D C 1.974 178.389 176.300 0.190 0.000 0.989 241 D CA 1.330 55.413 54.000 0.139 0.000 0.827 241 D CB -0.084 40.778 40.800 0.103 0.000 0.966 241 D HN 0.268 nan 8.370 nan 0.000 0.456 242 L N -0.582 120.805 121.223 0.273 0.000 2.046 242 L HA -0.115 4.251 4.340 0.044 0.000 0.208 242 L C 2.375 179.536 176.870 0.485 0.000 1.077 242 L CA 0.976 56.056 54.840 0.400 0.000 0.747 242 L CB -0.587 41.767 42.059 0.492 0.000 0.896 242 L HN 0.095 nan 8.230 nan 0.000 0.432 243 F N 1.229 121.435 119.950 0.426 0.000 2.095 243 F HA -0.251 4.301 4.527 0.041 0.000 0.298 243 F C 2.382 178.256 175.800 0.122 0.000 1.104 243 F CA 1.888 60.083 58.000 0.324 0.000 1.232 243 F CB -0.181 38.978 39.000 0.265 0.000 0.987 243 F HN 0.034 nan 8.300 nan 0.000 0.475 244 E N -0.254 119.960 120.200 0.024 0.000 2.077 244 E HA -0.267 4.110 4.350 0.044 0.000 0.193 244 E C 2.243 178.751 176.600 -0.154 0.000 0.989 244 E CA 1.673 58.003 56.400 -0.117 0.000 0.800 244 E CB -0.240 29.482 29.700 0.037 0.000 0.746 244 E HN 0.599 nan 8.360 nan 0.000 0.452 245 Q N -0.049 119.712 119.800 -0.064 0.000 2.079 245 Q HA -0.094 4.273 4.340 0.044 0.000 0.200 245 Q C 1.349 177.249 176.000 -0.166 0.000 0.974 245 Q CA 1.201 56.962 55.803 -0.069 0.000 0.840 245 Q CB 0.180 28.925 28.738 0.012 0.000 0.898 245 Q HN 0.007 nan 8.270 nan 0.000 0.430 246 K N -2.347 117.887 120.400 -0.276 0.000 2.554 246 K HA 0.168 4.515 4.320 0.044 0.000 0.211 246 K C 0.176 176.398 176.600 -0.629 0.000 1.226 246 K CA 0.417 56.417 56.287 -0.478 0.000 1.025 246 K CB 1.783 33.917 32.500 -0.610 0.000 1.021 246 K HN 0.248 nan 8.250 nan 0.000 0.600 247 G N 1.591 110.050 108.800 -0.569 0.000 2.160 247 G HA2 -0.305 3.681 3.960 0.044 0.000 0.251 247 G HA3 -0.305 3.681 3.960 0.044 0.000 0.251 247 G C -0.278 174.542 174.900 -0.133 0.000 1.008 247 G CA 0.009 44.823 45.100 -0.476 0.000 0.724 247 G HN 0.213 nan 8.290 nan 0.000 0.514 248 Y N -0.010 120.354 120.300 0.107 0.000 2.904 248 Y HA 0.189 4.764 4.550 0.042 0.000 0.336 248 Y C 1.833 177.860 175.900 0.212 0.000 1.263 248 Y CA 1.273 59.390 58.100 0.029 0.000 1.547 248 Y CB 0.409 38.654 38.460 -0.359 0.000 1.272 248 Y HN 0.360 nan 8.280 nan 0.000 0.596 249 Q N 1.666 121.615 119.800 0.248 0.000 2.352 249 Q HA 0.438 4.804 4.340 0.044 0.000 0.212 249 Q C -0.189 175.930 176.000 0.199 0.000 0.888 249 Q CA 0.324 56.262 55.803 0.226 0.000 0.934 249 Q CB 0.691 29.517 28.738 0.145 0.000 1.093 249 Q HN 0.672 nan 8.270 nan 0.000 0.523 250 A N 0.330 123.218 122.820 0.114 0.000 2.488 250 A HA 0.679 5.025 4.320 0.044 0.000 0.298 250 A C -1.678 175.844 177.584 -0.104 0.000 1.044 250 A CA -0.533 51.581 52.037 0.129 0.000 0.693 250 A CB 0.929 20.004 19.000 0.125 0.000 1.272 250 A HN 0.125 nan 8.150 nan 0.000 0.402 251 F N 1.248 121.214 119.950 0.027 0.000 2.507 251 F HA 0.587 5.136 4.527 0.038 0.000 0.325 251 F C -0.034 175.632 175.800 -0.223 0.000 1.116 251 F CA -0.666 57.237 58.000 -0.161 0.000 0.930 251 F CB 2.513 41.418 39.000 -0.158 0.000 1.146 251 F HN 0.304 nan 8.300 nan 0.000 0.447 252 V N 4.050 123.817 119.914 -0.245 0.000 2.409 252 V HA 0.335 4.481 4.120 0.044 0.000 0.291 252 V C -1.072 174.821 176.094 -0.334 0.000 1.020 252 V CA -1.040 61.142 62.300 -0.197 0.000 0.848 252 V CB 1.058 32.782 31.823 -0.165 0.000 0.990 252 V HN 0.506 nan 8.190 nan 0.000 0.430 253 Y N 3.297 123.530 120.300 -0.112 0.000 2.335 253 Y HA 0.561 5.139 4.550 0.047 0.000 0.339 253 Y C 0.158 175.999 175.900 -0.098 0.000 0.987 253 Y CA -0.744 57.303 58.100 -0.087 0.000 1.140 253 Y CB 1.867 40.283 38.460 -0.073 0.000 1.173 253 Y HN 0.349 nan 8.280 nan 0.000 0.486 254 V N 6.508 126.371 119.914 -0.085 0.000 2.289 254 V HA 0.276 4.423 4.120 0.044 0.000 0.272 254 V C -2.400 173.480 176.094 -0.356 0.000 1.026 254 V CA -1.947 60.133 62.300 -0.368 0.000 0.807 254 V CB 1.249 32.738 31.823 -0.557 0.000 1.044 254 V HN 0.558 nan 8.190 nan 0.000 0.443 255 P HA 0.126 nan 4.420 nan 0.000 0.225 255 P C 0.944 178.304 177.300 0.099 0.000 1.813 255 P CA 0.269 63.434 63.100 0.108 0.000 1.013 255 P CB 1.022 32.903 31.700 0.301 0.000 1.961 256 V N 2.623 122.412 119.914 -0.208 0.000 2.594 256 V HA -0.146 4.001 4.120 0.044 0.000 0.253 256 V C 2.201 178.415 176.094 0.201 0.000 1.069 256 V CA 2.683 64.884 62.300 -0.165 0.000 1.082 256 V CB -1.207 30.412 31.823 -0.340 0.000 0.680 256 V HN 0.462 nan 8.190 nan 0.000 0.469 257 G N -0.789 108.076 108.800 0.108 0.000 2.479 257 G HA2 -0.158 3.829 3.960 0.044 0.000 0.220 257 G HA3 -0.158 3.829 3.960 0.044 0.000 0.220 257 G C 0.392 175.161 174.900 -0.218 0.000 1.115 257 G CA 0.421 45.507 45.100 -0.023 0.000 0.757 257 G HN 0.518 nan 8.290 nan 0.000 0.560 258 F N -1.034 119.060 119.950 0.240 0.000 2.480 258 F HA 0.428 4.981 4.527 0.043 0.000 0.329 258 F C 0.851 176.790 175.800 0.232 0.000 1.091 258 F CA -1.124 57.009 58.000 0.222 0.000 0.972 258 F CB 2.194 41.300 39.000 0.177 0.000 1.150 258 F HN -0.115 nan 8.300 nan 0.000 0.467 259 V N -0.612 119.498 119.914 0.328 0.000 3.578 259 V HA 0.767 4.913 4.120 0.044 0.000 0.290 259 V C 0.320 176.370 176.094 -0.073 0.000 1.376 259 V CA 0.444 62.810 62.300 0.109 0.000 1.083 259 V CB -0.503 31.445 31.823 0.208 0.000 0.911 259 V HN 0.763 nan 8.190 nan 0.000 0.433 260 A N -0.412 122.381 122.820 -0.044 0.000 2.581 260 A HA 0.683 5.029 4.320 0.044 0.000 0.290 260 A C -1.506 175.925 177.584 -0.255 0.000 1.119 260 A CA -0.459 51.441 52.037 -0.228 0.000 0.670 260 A CB 0.913 19.650 19.000 -0.438 0.000 1.280 260 A HN 0.104 nan 8.150 nan 0.000 0.425 261 D N 1.793 122.077 120.400 -0.194 0.000 2.600 261 D HA 0.343 5.010 4.640 0.044 0.000 0.226 261 D C 0.151 176.482 176.300 0.052 0.000 1.119 261 D CA 0.979 54.949 54.000 -0.049 0.000 1.051 261 D CB -0.659 40.161 40.800 0.033 0.000 1.106 261 D HN 0.531 nan 8.370 nan 0.000 0.491 262 H N -0.490 118.615 119.070 0.059 0.000 2.713 262 H HA 0.217 4.800 4.556 0.044 0.000 0.340 262 H C 1.049 176.381 175.328 0.007 0.000 1.271 262 H CA -1.273 54.815 56.048 0.066 0.000 1.306 262 H CB 1.470 31.299 29.762 0.111 0.000 1.839 262 H HN 0.008 nan 8.280 nan 0.000 0.627 263 L N 0.975 122.299 121.223 0.168 0.000 2.043 263 L HA -0.195 4.171 4.340 0.044 0.000 0.212 263 L C 1.651 178.509 176.870 -0.020 0.000 1.075 263 L CA 1.796 56.631 54.840 -0.008 0.000 0.752 263 L CB -0.438 41.529 42.059 -0.154 0.000 0.891 263 L HN 0.601 nan 8.230 nan 0.000 0.432 264 E N -1.140 119.017 120.200 -0.071 0.000 2.160 264 E HA -0.176 4.200 4.350 0.044 0.000 0.195 264 E C 2.090 178.467 176.600 -0.371 0.000 0.991 264 E CA 1.473 57.713 56.400 -0.267 0.000 0.810 264 E CB -0.270 29.125 29.700 -0.508 0.000 0.742 264 E HN 0.424 nan 8.360 nan 0.000 0.466 265 V N -0.055 119.671 119.914 -0.314 0.000 2.436 265 V HA -0.069 4.077 4.120 0.044 0.000 0.240 265 V C 2.078 178.131 176.094 -0.068 0.000 1.040 265 V CA 0.854 63.033 62.300 -0.203 0.000 1.052 265 V CB -0.337 31.406 31.823 -0.133 0.000 0.707 265 V HN 0.206 nan 8.190 nan 0.000 0.469 266 L N -1.385 119.830 121.223 -0.014 0.000 2.201 266 L HA -0.173 4.193 4.340 0.044 0.000 0.212 266 L C 2.310 179.200 176.870 0.034 0.000 1.105 266 L CA 1.945 56.800 54.840 0.025 0.000 0.775 266 L CB -0.375 41.717 42.059 0.054 0.000 0.913 266 L HN 0.450 nan 8.230 nan 0.000 0.440 267 Y N 0.113 120.358 120.300 -0.090 0.000 2.382 267 Y HA -0.041 4.535 4.550 0.044 0.000 0.292 267 Y C 2.200 178.066 175.900 -0.056 0.000 1.151 267 Y CA 0.707 58.764 58.100 -0.072 0.000 1.198 267 Y CB 0.235 38.613 38.460 -0.137 0.000 1.195 267 Y HN 0.046 nan 8.280 nan 0.000 0.530 268 D N -0.087 120.313 120.400 0.000 0.000 2.264 268 D HA -0.131 4.535 4.640 0.044 0.000 0.208 268 D C 1.194 177.372 176.300 -0.203 0.000 0.966 268 D CA 1.003 54.948 54.000 -0.091 0.000 0.864 268 D CB -0.018 40.750 40.800 -0.053 0.000 0.933 268 D HN 0.449 nan 8.370 nan 0.000 0.499 269 N N 0.433 119.013 118.700 -0.199 0.000 2.418 269 N HA -0.061 4.705 4.740 0.044 0.000 0.199 269 N C 1.057 176.372 175.510 -0.325 0.000 1.044 269 N CA 0.525 53.428 53.050 -0.246 0.000 0.943 269 N CB -0.164 38.260 38.487 -0.105 0.000 1.154 269 N HN 0.002 nan 8.380 nan 0.000 0.467 270 D N -0.005 120.277 120.400 -0.197 0.000 2.309 270 D HA -0.121 4.545 4.640 0.044 0.000 0.212 270 D C 1.321 177.366 176.300 -0.424 0.000 0.968 270 D CA 0.780 54.597 54.000 -0.305 0.000 0.882 270 D CB 0.042 40.801 40.800 -0.068 0.000 0.918 270 D HN 0.364 nan 8.370 nan 0.000 0.503 271 Y N 0.781 120.750 120.300 -0.551 0.000 2.447 271 Y HA 0.142 4.719 4.550 0.045 0.000 0.286 271 Y C 2.020 177.552 175.900 -0.614 0.000 1.153 271 Y CA 0.666 58.386 58.100 -0.634 0.000 1.241 271 Y CB 0.105 38.045 38.460 -0.866 0.000 1.284 271 Y HN -0.226 nan 8.280 nan 0.000 0.520 272 E N -0.369 119.365 120.200 -0.777 0.000 2.051 272 E HA -0.222 4.154 4.350 0.044 0.000 0.192 272 E C 2.184 178.436 176.600 -0.580 0.000 0.991 272 E CA 1.729 57.720 56.400 -0.682 0.000 0.799 272 E CB -0.348 29.134 29.700 -0.362 0.000 0.748 272 E HN 0.467 nan 8.360 nan 0.000 0.449 273 C N 0.733 119.708 119.300 -0.542 0.000 2.466 273 C HA -0.048 4.438 4.460 0.044 0.000 0.278 273 C C 2.550 177.224 174.990 -0.526 0.000 1.288 273 C CA 0.497 59.212 59.018 -0.505 0.000 1.722 273 C CB -0.542 26.745 27.740 -0.754 0.000 2.017 273 C HN 0.336 nan 8.230 nan 0.000 0.488 274 K N 1.558 121.478 120.400 -0.801 0.000 2.103 274 K HA -0.124 4.222 4.320 0.044 0.000 0.207 274 K C 1.716 177.993 176.600 -0.538 0.000 1.048 274 K CA 1.588 57.390 56.287 -0.808 0.000 0.930 274 K CB -0.649 31.251 32.500 -1.000 0.000 0.716 274 K HN 0.308 nan 8.250 nan 0.000 0.444 275 V N -0.055 119.482 119.914 -0.628 0.000 2.332 275 V HA -0.250 3.896 4.120 0.044 0.000 0.248 275 V C 2.255 178.133 176.094 -0.359 0.000 1.055 275 V CA 1.861 63.853 62.300 -0.513 0.000 1.038 275 V CB -0.346 31.087 31.823 -0.649 0.000 0.651 275 V HN 0.181 nan 8.190 nan 0.000 0.450 276 V N 0.720 120.422 119.914 -0.354 0.000 2.307 276 V HA -0.233 3.913 4.120 0.044 0.000 0.245 276 V C 2.796 178.718 176.094 -0.287 0.000 1.045 276 V CA 2.443 64.572 62.300 -0.285 0.000 1.024 276 V CB -1.279 30.388 31.823 -0.260 0.000 0.651 276 V HN 0.821 nan 8.190 nan 0.000 0.449 277 T N -2.123 112.277 114.554 -0.258 0.000 2.788 277 T HA -0.227 4.150 4.350 0.044 0.000 0.268 277 T C 1.550 176.146 174.700 -0.173 0.000 1.044 277 T CA 1.687 63.675 62.100 -0.187 0.000 1.139 277 T CB -0.473 68.407 68.868 0.020 0.000 0.867 277 T HN 0.369 nan 8.240 nan 0.000 0.454 278 D N 1.354 121.639 120.400 -0.192 0.000 2.144 278 D HA -0.038 4.629 4.640 0.044 0.000 0.200 278 D C 1.934 178.136 176.300 -0.163 0.000 0.978 278 D CA 1.129 55.031 54.000 -0.163 0.000 0.833 278 D CB -0.609 40.087 40.800 -0.174 0.000 0.961 278 D HN 0.449 nan 8.370 nan 0.000 0.470 279 D N 0.011 120.295 120.400 -0.194 0.000 2.117 279 D HA -0.092 4.574 4.640 0.044 0.000 0.198 279 D C 2.008 178.183 176.300 -0.208 0.000 0.982 279 D CA 0.725 54.619 54.000 -0.176 0.000 0.828 279 D CB -0.038 40.657 40.800 -0.175 0.000 0.967 279 D HN 0.398 nan 8.370 nan 0.000 0.464 280 I N -4.289 116.082 120.570 -0.332 0.000 3.578 280 I HA 0.343 4.539 4.170 0.044 0.000 0.295 280 I C 1.316 177.160 176.117 -0.455 0.000 1.280 280 I CA 0.650 61.596 61.300 -0.590 0.000 1.347 280 I CB 0.056 37.338 38.000 -1.197 0.000 1.051 280 I HN 0.117 nan 8.210 nan 0.000 0.460 281 G N 1.556 110.217 108.800 -0.231 0.000 2.131 281 G HA2 -0.118 3.868 3.960 0.044 0.000 0.223 281 G HA3 -0.118 3.868 3.960 0.044 0.000 0.223 281 G C 0.170 175.055 174.900 -0.026 0.000 0.990 281 G CA -0.034 45.011 45.100 -0.092 0.000 0.671 281 G HN 0.922 nan 8.290 nan 0.000 0.521 282 A N -0.185 122.618 122.820 -0.028 0.000 2.306 282 A HA 0.883 5.229 4.320 0.044 0.000 0.330 282 A C 0.676 178.317 177.584 0.095 0.000 1.146 282 A CA 0.417 52.522 52.037 0.114 0.000 0.827 282 A CB 1.092 20.271 19.000 0.297 0.000 1.178 282 A HN 0.974 nan 8.150 nan 0.000 0.490 283 S N 0.007 115.772 115.700 0.108 0.000 2.576 283 S HA 0.349 4.845 4.470 0.044 0.000 0.276 283 S C -0.794 173.823 174.600 0.028 0.000 1.339 283 S CA 0.211 58.405 58.200 -0.009 0.000 1.039 283 S CB 0.199 63.372 63.200 -0.046 0.000 0.902 283 S HN 0.552 nan 8.310 nan 0.000 0.516 284 Y N 2.745 122.885 120.300 -0.265 0.000 2.335 284 Y HA 0.553 5.129 4.550 0.044 0.000 0.338 284 Y C -1.550 174.129 175.900 -0.369 0.000 0.977 284 Y CA -0.844 57.179 58.100 -0.127 0.000 1.114 284 Y CB 0.628 39.026 38.460 -0.104 0.000 1.182 284 Y HN 0.599 nan 8.280 nan 0.000 0.463 285 Y N 5.305 125.332 120.300 -0.456 0.000 2.442 285 Y HA 0.607 5.182 4.550 0.042 0.000 0.344 285 Y C -0.424 175.208 175.900 -0.447 0.000 0.976 285 Y CA -1.165 56.726 58.100 -0.347 0.000 1.040 285 Y CB 1.794 40.130 38.460 -0.206 0.000 1.228 285 Y HN 0.455 nan 8.280 nan 0.000 0.451 286 R N 3.982 124.435 120.500 -0.079 0.000 2.713 286 R HA 0.407 4.773 4.340 0.044 0.000 0.282 286 R C -3.261 173.138 176.300 0.164 0.000 1.472 286 R CA -1.887 54.236 56.100 0.038 0.000 1.060 286 R CB 1.176 31.509 30.300 0.054 0.000 1.237 286 R HN 0.485 nan 8.270 nan 0.000 0.484 287 P HA 0.006 nan 4.420 nan 0.000 0.270 287 P C -0.372 177.082 177.300 0.257 0.000 1.221 287 P CA -0.046 63.191 63.100 0.228 0.000 0.788 287 P CB 0.585 32.461 31.700 0.293 0.000 0.904 288 E N 1.382 121.667 120.200 0.141 0.000 2.452 288 E HA 0.009 4.385 4.350 0.044 0.000 0.261 288 E C 0.243 176.919 176.600 0.126 0.000 0.987 288 E CA 0.304 56.775 56.400 0.118 0.000 0.926 288 E CB 0.168 29.909 29.700 0.069 0.000 0.934 288 E HN 0.293 nan 8.360 nan 0.000 0.452 289 M N 4.079 123.757 119.600 0.129 0.000 2.248 289 M HA 0.057 4.564 4.480 0.044 0.000 0.337 289 M C -1.404 174.786 176.300 -0.182 0.000 1.121 289 M CA -2.295 53.043 55.300 0.064 0.000 1.155 289 M CB -0.502 32.145 32.600 0.078 0.000 1.514 289 M HN 0.110 nan 8.290 nan 0.000 0.452 290 P HA -0.211 nan 4.420 nan 0.000 0.216 290 P C 0.290 177.294 177.300 -0.494 0.000 1.157 290 P CA 1.271 63.756 63.100 -1.025 0.000 0.880 290 P CB 0.136 30.758 31.700 -1.796 0.000 0.791 291 N N -2.099 116.392 118.700 -0.348 0.000 1.170 291 N HA -0.262 4.504 4.740 0.044 0.000 0.121 291 N C 0.713 176.247 175.510 0.041 0.000 0.786 291 N CA 1.899 54.886 53.050 -0.105 0.000 0.876 291 N CB -1.807 36.653 38.487 -0.044 0.000 1.094 291 N HN 0.193 nan 8.380 nan 0.000 0.586 292 A N 0.800 123.662 122.820 0.070 0.000 2.545 292 A HA 0.166 4.512 4.320 0.044 0.000 0.277 292 A C 0.249 177.883 177.584 0.085 0.000 1.301 292 A CA -0.050 52.054 52.037 0.112 0.000 0.935 292 A CB -0.037 19.011 19.000 0.078 0.000 1.093 292 A HN 0.331 nan 8.150 nan 0.000 0.519 293 K N 0.845 121.293 120.400 0.081 0.000 2.401 293 K HA 0.132 4.478 4.320 0.044 0.000 0.278 293 K C -1.811 174.817 176.600 0.048 0.000 1.018 293 K CA -1.391 54.933 56.287 0.061 0.000 0.981 293 K CB 0.711 33.256 32.500 0.074 0.000 0.933 293 K HN -0.015 nan 8.250 nan 0.000 0.477 294 P HA -0.259 nan 4.420 nan 0.000 0.217 294 P C 1.034 178.291 177.300 -0.072 0.000 1.151 294 P CA 1.329 64.373 63.100 -0.092 0.000 0.849 294 P CB 0.218 31.870 31.700 -0.080 0.000 0.787 295 E N -1.762 118.460 120.200 0.036 0.000 2.077 295 E HA -0.211 4.165 4.350 0.044 0.000 0.193 295 E C 1.817 178.490 176.600 0.121 0.000 0.989 295 E CA 0.867 57.325 56.400 0.096 0.000 0.800 295 E CB -0.467 29.346 29.700 0.187 0.000 0.746 295 E HN 0.116 nan 8.360 nan 0.000 0.452 296 F N 1.341 121.248 119.950 -0.072 0.000 2.113 296 F HA -0.152 4.400 4.527 0.043 0.000 0.297 296 F C 1.978 177.704 175.800 -0.123 0.000 1.103 296 F CA 0.939 58.860 58.000 -0.133 0.000 1.248 296 F CB -0.187 38.649 39.000 -0.274 0.000 0.999 296 F HN 0.034 nan 8.300 nan 0.000 0.475 297 I N 0.562 120.990 120.570 -0.236 0.000 2.286 297 I HA -0.272 3.924 4.170 0.044 0.000 0.248 297 I C 2.107 178.055 176.117 -0.280 0.000 1.115 297 I CA 1.734 62.823 61.300 -0.352 0.000 1.392 297 I CB -1.519 36.342 38.000 -0.232 0.000 1.065 297 I HN 0.204 nan 8.210 nan 0.000 0.418 298 D N 0.789 121.068 120.400 -0.202 0.000 2.144 298 D HA -0.095 4.572 4.640 0.044 0.000 0.200 298 D C 2.237 178.504 176.300 -0.054 0.000 0.978 298 D CA 1.356 55.345 54.000 -0.018 0.000 0.833 298 D CB 0.203 41.024 40.800 0.034 0.000 0.961 298 D HN 0.250 nan 8.370 nan 0.000 0.470 299 A N 0.338 123.097 122.820 -0.103 0.000 1.883 299 A HA -0.159 4.187 4.320 0.044 0.000 0.217 299 A C 2.400 179.803 177.584 -0.302 0.000 1.186 299 A CA 1.262 53.237 52.037 -0.104 0.000 0.624 299 A CB -0.952 18.069 19.000 0.035 0.000 0.822 299 A HN 0.368 nan 8.150 nan 0.000 0.444 300 L N -1.020 119.861 121.223 -0.570 0.000 2.083 300 L HA -0.206 4.161 4.340 0.044 0.000 0.209 300 L C 3.117 179.719 176.870 -0.448 0.000 1.083 300 L CA 1.048 55.460 54.840 -0.715 0.000 0.752 300 L CB -0.664 40.857 42.059 -0.897 0.000 0.899 300 L HN 0.485 nan 8.230 nan 0.000 0.433 301 A N -0.341 122.304 122.820 -0.292 0.000 1.902 301 A HA -0.199 4.147 4.320 0.044 0.000 0.217 301 A C 2.349 179.823 177.584 -0.183 0.000 1.181 301 A CA 2.343 54.254 52.037 -0.210 0.000 0.623 301 A CB -0.855 18.110 19.000 -0.059 0.000 0.818 301 A HN 0.363 nan 8.150 nan 0.000 0.443 302 T N -0.457 114.016 114.554 -0.136 0.000 2.821 302 T HA -0.093 4.283 4.350 0.044 0.000 0.267 302 T C 1.870 176.510 174.700 -0.099 0.000 1.046 302 T CA 1.417 63.465 62.100 -0.087 0.000 1.139 302 T CB -0.355 68.489 68.868 -0.041 0.000 0.871 302 T HN 0.146 nan 8.240 nan 0.000 0.454 303 V N 1.235 121.054 119.914 -0.158 0.000 2.295 303 V HA -0.161 3.985 4.120 0.044 0.000 0.246 303 V C 2.635 178.650 176.094 -0.132 0.000 1.049 303 V CA 1.439 63.650 62.300 -0.149 0.000 1.024 303 V CB -0.627 31.024 31.823 -0.287 0.000 0.648 303 V HN 0.318 nan 8.190 nan 0.000 0.447 304 V N -0.312 119.484 119.914 -0.196 0.000 2.295 304 V HA -0.249 3.897 4.120 0.044 0.000 0.246 304 V C 2.281 178.327 176.094 -0.079 0.000 1.049 304 V CA 1.999 64.199 62.300 -0.167 0.000 1.024 304 V CB -0.546 31.097 31.823 -0.299 0.000 0.648 304 V HN 0.436 nan 8.190 nan 0.000 0.447 305 L N -0.628 120.549 121.223 -0.077 0.000 2.083 305 L HA -0.183 4.183 4.340 0.044 0.000 0.209 305 L C 2.602 179.476 176.870 0.007 0.000 1.083 305 L CA 1.596 56.435 54.840 -0.002 0.000 0.752 305 L CB -0.625 41.429 42.059 -0.009 0.000 0.899 305 L HN 0.301 nan 8.230 nan 0.000 0.433 306 K N 0.264 120.657 120.400 -0.011 0.000 2.057 306 K HA -0.239 4.108 4.320 0.044 0.000 0.207 306 K C 2.162 178.770 176.600 0.013 0.000 1.049 306 K CA 1.373 57.661 56.287 0.002 0.000 0.931 306 K CB -0.073 32.427 32.500 0.000 0.000 0.714 306 K HN -0.021 nan 8.250 nan 0.000 0.440 307 K N 1.470 121.878 120.400 0.012 0.000 2.103 307 K HA -0.089 4.257 4.320 0.044 0.000 0.207 307 K C 1.564 178.186 176.600 0.036 0.000 1.048 307 K CA 1.214 57.517 56.287 0.027 0.000 0.930 307 K CB -0.099 32.418 32.500 0.028 0.000 0.716 307 K HN 0.083 nan 8.250 nan 0.000 0.444 308 L N -0.687 120.563 121.223 0.045 0.000 2.599 308 L HA 0.149 4.516 4.340 0.044 0.000 0.230 308 L C 1.057 177.951 176.870 0.040 0.000 1.141 308 L CA 0.451 55.326 54.840 0.058 0.000 0.877 308 L CB -0.403 41.716 42.059 0.099 0.000 1.009 308 L HN 0.571 nan 8.230 nan 0.000 0.447 309 G N 0.611 109.429 108.800 0.030 0.000 2.160 309 G HA2 -0.246 3.741 3.960 0.044 0.000 0.251 309 G HA3 -0.246 3.741 3.960 0.044 0.000 0.251 309 G C 0.353 175.266 174.900 0.021 0.000 1.008 309 G CA 0.097 45.210 45.100 0.022 0.000 0.724 309 G HN 0.292 nan 8.290 nan 0.000 0.514 310 R N 0.000 120.516 120.500 0.027 0.000 2.786 310 R HA 0.000 4.366 4.340 0.044 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 0.043 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535