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 2ac4_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 ACSLPEKIKE 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 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 R N 1.945 122.419 120.500 -0.045 0.000 2.490 3 R HA 0.469 4.805 4.340 -0.007 0.000 0.278 3 R C -0.270 175.983 176.300 -0.079 0.000 1.069 3 R CA -0.356 55.705 56.100 -0.065 0.000 1.080 3 R CB 0.806 31.065 30.300 -0.069 0.000 1.030 3 R HN 0.330 nan 8.270 nan 0.000 0.491 4 K N 2.399 122.734 120.400 -0.107 0.000 2.234 4 K HA 0.073 4.389 4.320 -0.007 0.000 0.282 4 K C -0.518 175.987 176.600 -0.157 0.000 1.039 4 K CA -0.529 55.689 56.287 -0.116 0.000 0.928 4 K CB 0.856 33.285 32.500 -0.119 0.000 1.039 4 K HN 0.169 nan 8.250 nan 0.000 0.470 5 K N 4.753 125.083 120.400 -0.117 0.000 2.258 5 K HA 0.228 4.544 4.320 -0.007 0.000 0.284 5 K C -0.876 175.652 176.600 -0.121 0.000 1.051 5 K CA 0.182 56.403 56.287 -0.110 0.000 0.923 5 K CB 0.664 33.133 32.500 -0.052 0.000 1.046 5 K HN 0.599 nan 8.250 nan 0.000 0.474 6 M N 2.621 122.128 119.600 -0.155 0.000 2.501 6 M HA 0.413 4.888 4.480 -0.007 0.000 0.293 6 M C -0.113 176.231 176.300 0.073 0.000 1.192 6 M CA -1.063 54.181 55.300 -0.092 0.000 0.886 6 M CB 2.432 34.900 32.600 -0.219 0.000 1.710 6 M HN 0.818 nan 8.290 nan 0.000 0.457 7 G N 1.562 110.429 108.800 0.112 0.000 2.400 7 G HA2 0.579 4.535 3.960 -0.007 0.000 0.301 7 G HA3 0.579 4.535 3.960 -0.007 0.000 0.301 7 G C -1.684 173.374 174.900 0.263 0.000 1.154 7 G CA -0.400 44.817 45.100 0.194 0.000 0.852 7 G HN 0.543 nan 8.290 nan 0.000 0.511 8 L N 2.646 124.062 121.223 0.320 0.000 2.318 8 L HA 0.518 4.854 4.340 -0.007 0.000 0.277 8 L C -0.837 176.140 176.870 0.179 0.000 1.008 8 L CA -1.006 53.961 54.840 0.212 0.000 0.846 8 L CB 1.405 43.544 42.059 0.132 0.000 1.220 8 L HN 0.345 nan 8.230 nan 0.000 0.423 9 L N 6.637 127.931 121.223 0.119 0.000 2.261 9 L HA 0.480 4.815 4.340 -0.007 0.000 0.289 9 L C -0.826 176.094 176.870 0.082 0.000 1.059 9 L CA 0.068 54.972 54.840 0.107 0.000 0.816 9 L CB 1.147 43.250 42.059 0.074 0.000 1.191 9 L HN 0.400 nan 8.230 nan 0.000 0.431 10 V N 6.971 126.932 119.914 0.079 0.000 2.311 10 V HA 0.430 4.546 4.120 -0.007 0.000 0.275 10 V C 0.361 176.507 176.094 0.087 0.000 1.022 10 V CA -0.390 61.947 62.300 0.062 0.000 0.830 10 V CB 0.974 32.809 31.823 0.020 0.000 1.012 10 V HN 0.752 nan 8.190 nan 0.000 0.452 11 M N 3.873 123.549 119.600 0.127 0.000 2.537 11 M HA 0.885 5.360 4.480 -0.007 0.000 0.324 11 M C -0.038 176.387 176.300 0.207 0.000 1.187 11 M CA -0.314 55.063 55.300 0.128 0.000 0.993 11 M CB 2.165 34.854 32.600 0.148 0.000 1.666 11 M HN 0.710 nan 8.290 nan 0.000 0.461 12 A N 0.555 123.463 122.820 0.147 0.000 2.581 12 A HA 0.417 4.733 4.320 -0.007 0.000 0.290 12 A C -0.676 177.044 177.584 0.226 0.000 1.119 12 A CA -0.650 51.556 52.037 0.283 0.000 0.670 12 A CB 0.222 19.387 19.000 0.274 0.000 1.280 12 A HN 0.873 nan 8.150 nan 0.000 0.425 13 Y N 1.000 121.460 120.300 0.268 0.000 2.128 13 Y HA 0.274 4.820 4.550 -0.007 0.000 0.284 13 Y C 1.344 177.358 175.900 0.190 0.000 1.154 13 Y CA 2.573 60.849 58.100 0.293 0.000 1.149 13 Y CB -0.174 38.520 38.460 0.389 0.000 0.976 13 Y HN 2.008 nan 8.280 nan 0.000 0.505 14 G N -0.813 108.146 108.800 0.265 0.000 2.587 14 G HA2 0.212 4.167 3.960 -0.007 0.000 0.686 14 G HA3 0.212 4.167 3.960 -0.007 0.000 0.686 14 G C -0.810 174.136 174.900 0.077 0.000 1.236 14 G CA -0.470 44.672 45.100 0.070 0.000 0.820 14 G HN 0.766 nan 8.290 nan 0.000 0.645 15 T N -0.820 113.557 114.554 -0.294 0.000 2.894 15 T HA 0.850 5.195 4.350 -0.007 0.000 0.309 15 T C -2.968 171.158 174.700 -0.956 0.000 1.208 15 T CA -1.071 60.646 62.100 -0.639 0.000 1.016 15 T CB 3.072 71.626 68.868 -0.523 0.000 1.192 15 T HN 0.752 nan 8.240 nan 0.000 0.491 16 P HA 0.180 nan 4.420 nan 0.000 0.272 16 P C -0.311 176.568 177.300 -0.701 0.000 1.230 16 P CA -0.309 62.261 63.100 -0.883 0.000 0.788 16 P CB 0.738 31.963 31.700 -0.791 0.000 0.949 17 Y N 0.237 120.393 120.300 -0.239 0.000 2.476 17 Y HA 0.121 4.667 4.550 -0.007 0.000 0.283 17 Y C 1.502 177.317 175.900 -0.141 0.000 1.109 17 Y CA 0.756 58.761 58.100 -0.159 0.000 1.246 17 Y CB 0.185 38.576 38.460 -0.116 0.000 1.068 17 Y HN 0.383 nan 8.280 nan 0.000 0.552 18 K N -1.139 119.239 120.400 -0.036 0.000 2.548 18 K HA 0.261 4.576 4.320 -0.007 0.000 0.282 18 K C 0.316 176.845 176.600 -0.118 0.000 1.006 18 K CA -0.697 55.556 56.287 -0.057 0.000 0.892 18 K CB 1.378 33.875 32.500 -0.005 0.000 1.499 18 K HN -0.099 nan 8.250 nan 0.000 0.433 19 E N 0.656 120.799 120.200 -0.095 0.000 2.118 19 E HA -0.221 4.125 4.350 -0.007 0.000 0.195 19 E C 0.644 177.209 176.600 -0.059 0.000 0.992 19 E CA 1.862 58.206 56.400 -0.094 0.000 0.804 19 E CB 0.124 29.794 29.700 -0.049 0.000 0.741 19 E HN 0.607 nan 8.360 nan 0.000 0.458 20 E N 0.449 120.630 120.200 -0.032 0.000 2.472 20 E HA -0.127 4.219 4.350 -0.007 0.000 0.200 20 E C 0.979 177.581 176.600 0.003 0.000 1.046 20 E CA 0.849 57.245 56.400 -0.006 0.000 0.871 20 E CB 0.136 29.839 29.700 0.004 0.000 0.806 20 E HN 0.295 nan 8.360 nan 0.000 0.533 21 D N -0.347 120.037 120.400 -0.027 0.000 2.327 21 D HA 0.047 4.683 4.640 -0.007 0.000 0.205 21 D C 1.751 178.058 176.300 0.012 0.000 0.989 21 D CA 0.151 54.141 54.000 -0.018 0.000 0.873 21 D CB 0.093 40.846 40.800 -0.079 0.000 0.955 21 D HN 0.216 nan 8.370 nan 0.000 0.515 22 I N 1.492 122.059 120.570 -0.006 0.000 2.145 22 I HA -0.333 3.832 4.170 -0.007 0.000 0.244 22 I C 2.507 178.810 176.117 0.311 0.000 1.075 22 I CA 1.411 62.803 61.300 0.154 0.000 1.332 22 I CB -0.217 37.858 38.000 0.126 0.000 1.033 22 I HN 0.053 nan 8.210 nan 0.000 0.410 23 E N 1.729 122.040 120.200 0.185 0.000 2.033 23 E HA -0.298 4.048 4.350 -0.007 0.000 0.199 23 E C 2.378 179.093 176.600 0.191 0.000 1.011 23 E CA 2.029 58.535 56.400 0.176 0.000 0.815 23 E CB -0.121 29.642 29.700 0.105 0.000 0.755 23 E HN 0.517 nan 8.360 nan 0.000 0.451 24 R N -0.599 119.996 120.500 0.158 0.000 2.115 24 R HA -0.180 4.156 4.340 -0.007 0.000 0.230 24 R C 2.401 178.814 176.300 0.188 0.000 1.111 24 R CA 1.432 57.628 56.100 0.161 0.000 0.976 24 R CB -0.902 29.483 30.300 0.140 0.000 0.870 24 R HN 0.302 nan 8.270 nan 0.000 0.445 25 Y N 1.249 121.553 120.300 0.006 0.000 2.114 25 Y HA -0.231 4.314 4.550 -0.008 0.000 0.284 25 Y C 1.597 177.394 175.900 -0.172 0.000 1.143 25 Y CA 1.410 59.428 58.100 -0.136 0.000 1.135 25 Y CB -0.416 37.867 38.460 -0.294 0.000 0.980 25 Y HN -0.054 nan 8.280 nan 0.000 0.499 26 Y N -0.311 120.031 120.300 0.070 0.000 2.373 26 Y HA -0.131 4.416 4.550 -0.005 0.000 0.293 26 Y C 2.603 178.500 175.900 -0.006 0.000 1.129 26 Y CA 1.646 59.725 58.100 -0.034 0.000 1.226 26 Y CB -0.779 37.727 38.460 0.076 0.000 1.000 26 Y HN 0.082 nan 8.280 nan 0.000 0.549 27 T N -1.315 113.340 114.554 0.169 0.000 2.746 27 T HA -0.225 4.120 4.350 -0.007 0.000 0.267 27 T C 1.824 176.581 174.700 0.095 0.000 1.039 27 T CA 1.670 63.843 62.100 0.123 0.000 1.142 27 T CB -0.375 68.563 68.868 0.116 0.000 0.866 27 T HN 0.463 nan 8.240 nan 0.000 0.444 28 H N 0.848 119.924 119.070 0.010 0.000 2.389 28 H HA 0.079 4.630 4.556 -0.008 0.000 0.299 28 H C 2.152 177.496 175.328 0.027 0.000 1.081 28 H CA 1.132 57.201 56.048 0.035 0.000 1.345 28 H CB -0.303 29.509 29.762 0.083 0.000 1.393 28 H HN 0.354 nan 8.280 nan 0.000 0.520 29 I N 0.319 120.880 120.570 -0.016 0.000 2.439 29 I HA -0.164 4.001 4.170 -0.007 0.000 0.251 29 I C 1.864 178.000 176.117 0.032 0.000 1.139 29 I CA 0.817 61.993 61.300 -0.206 0.000 1.438 29 I CB -0.078 37.615 38.000 -0.511 0.000 1.085 29 I HN 0.055 nan 8.210 nan 0.000 0.427 30 R N 1.048 121.583 120.500 0.059 0.000 2.363 30 R HA 0.175 4.510 4.340 -0.007 0.000 0.236 30 R C -0.124 176.212 176.300 0.060 0.000 0.966 30 R CA -0.102 56.050 56.100 0.087 0.000 1.100 30 R CB -0.018 30.339 30.300 0.095 0.000 1.125 30 R HN 0.186 nan 8.270 nan 0.000 0.514 31 R N -0.366 120.150 120.500 0.026 0.000 3.333 31 R HA -0.224 4.112 4.340 -0.007 0.000 0.256 31 R C 0.650 176.932 176.300 -0.029 0.000 1.010 31 R CA 0.330 56.415 56.100 -0.025 0.000 0.680 31 R CB -2.233 28.076 30.300 0.016 0.000 1.102 31 R HN 0.668 nan 8.270 nan 0.000 0.440 32 G N -0.657 108.126 108.800 -0.029 0.000 2.213 32 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.236 32 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.236 32 G C 0.031 174.941 174.900 0.017 0.000 0.991 32 G CA 0.202 45.294 45.100 -0.012 0.000 0.629 32 G HN 0.296 nan 8.290 nan 0.000 0.517 33 R N 1.175 121.693 120.500 0.031 0.000 2.235 33 R HA 0.471 4.807 4.340 -0.007 0.000 0.338 33 R C 0.521 176.853 176.300 0.053 0.000 1.087 33 R CA -0.296 55.827 56.100 0.039 0.000 0.948 33 R CB 0.827 31.152 30.300 0.042 0.000 1.099 33 R HN 0.397 nan 8.270 nan 0.000 0.483 34 K N 4.394 124.823 120.400 0.049 0.000 2.447 34 K HA 0.088 4.403 4.320 -0.007 0.000 0.281 34 K C -1.982 174.649 176.600 0.052 0.000 1.031 34 K CA -1.342 54.981 56.287 0.060 0.000 1.019 34 K CB 0.431 32.961 32.500 0.050 0.000 0.918 34 K HN 0.215 nan 8.250 nan 0.000 0.476 35 P HA -0.041 nan 4.420 nan 0.000 0.267 35 P C -0.694 176.618 177.300 0.019 0.000 1.200 35 P CA 0.051 63.171 63.100 0.032 0.000 0.772 35 P CB 0.507 32.221 31.700 0.023 0.000 0.855 36 E N 3.860 124.064 120.200 0.005 0.000 2.409 36 E HA 0.021 4.366 4.350 -0.007 0.000 0.257 36 E C -1.490 175.108 176.600 -0.003 0.000 1.150 36 E CA -1.554 54.848 56.400 0.003 0.000 0.942 36 E CB -0.660 29.039 29.700 -0.002 0.000 0.979 36 E HN 0.301 nan 8.360 nan 0.000 0.447 37 P HA -0.177 nan 4.420 nan 0.000 0.214 37 P C 0.968 178.260 177.300 -0.014 0.000 1.163 37 P CA 1.362 64.460 63.100 -0.004 0.000 0.889 37 P CB 0.300 31.999 31.700 -0.002 0.000 0.790 38 E N -0.876 119.314 120.200 -0.017 0.000 2.085 38 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 38 E C 1.993 178.570 176.600 -0.039 0.000 0.994 38 E CA 1.254 57.639 56.400 -0.025 0.000 0.801 38 E CB -0.921 28.766 29.700 -0.021 0.000 0.743 38 E HN 0.330 nan 8.360 nan 0.000 0.453 39 M N 0.054 119.627 119.600 -0.044 0.000 2.132 39 M HA -0.159 4.317 4.480 -0.007 0.000 0.263 39 M C 2.105 178.352 176.300 -0.089 0.000 1.065 39 M CA 1.056 56.312 55.300 -0.074 0.000 1.122 39 M CB -0.024 32.531 32.600 -0.074 0.000 1.365 39 M HN 0.078 nan 8.290 nan 0.000 0.411 40 L N 0.800 121.989 121.223 -0.056 0.000 2.013 40 L HA -0.252 4.084 4.340 -0.007 0.000 0.212 40 L C 2.567 179.414 176.870 -0.038 0.000 1.073 40 L CA 2.035 56.852 54.840 -0.038 0.000 0.753 40 L CB -0.965 41.092 42.059 -0.004 0.000 0.890 40 L HN 0.449 nan 8.230 nan 0.000 0.432 41 Q N -0.648 119.130 119.800 -0.036 0.000 2.079 41 Q HA -0.223 4.113 4.340 -0.007 0.000 0.200 41 Q C 1.930 177.896 176.000 -0.057 0.000 0.974 41 Q CA 1.943 57.724 55.803 -0.036 0.000 0.840 41 Q CB -0.431 28.290 28.738 -0.030 0.000 0.898 41 Q HN 0.556 nan 8.270 nan 0.000 0.430 42 D N -0.572 119.782 120.400 -0.077 0.000 2.104 42 D HA -0.172 4.463 4.640 -0.007 0.000 0.194 42 D C 1.827 178.035 176.300 -0.153 0.000 0.994 42 D CA 1.331 55.265 54.000 -0.110 0.000 0.830 42 D CB -0.247 40.488 40.800 -0.109 0.000 0.959 42 D HN 0.383 nan 8.370 nan 0.000 0.452 43 L N 0.019 121.154 121.223 -0.147 0.000 1.989 43 L HA -0.191 4.145 4.340 -0.007 0.000 0.211 43 L C 2.712 179.594 176.870 0.019 0.000 1.071 43 L CA 1.470 56.233 54.840 -0.129 0.000 0.749 43 L CB -0.439 41.519 42.059 -0.168 0.000 0.890 43 L HN 0.044 nan 8.230 nan 0.000 0.431 44 K N -0.127 120.289 120.400 0.027 0.000 2.044 44 K HA -0.221 4.095 4.320 -0.007 0.000 0.210 44 K C 1.775 178.384 176.600 0.015 0.000 1.049 44 K CA 1.859 58.178 56.287 0.053 0.000 0.927 44 K CB -0.317 32.189 32.500 0.011 0.000 0.713 44 K HN 0.313 nan 8.250 nan 0.000 0.443 45 D N 0.294 120.661 120.400 -0.054 0.000 2.123 45 D HA -0.144 4.491 4.640 -0.007 0.000 0.196 45 D C 2.011 178.211 176.300 -0.166 0.000 0.992 45 D CA 1.116 55.061 54.000 -0.092 0.000 0.833 45 D CB -0.107 40.630 40.800 -0.104 0.000 0.954 45 D HN 0.201 nan 8.370 nan 0.000 0.455 46 R N -0.383 119.937 120.500 -0.300 0.000 2.073 46 R HA -0.149 4.186 4.340 -0.007 0.000 0.234 46 R C 2.455 178.508 176.300 -0.411 0.000 1.134 46 R CA 0.997 56.736 56.100 -0.601 0.000 0.952 46 R CB -0.496 29.218 30.300 -0.976 0.000 0.850 46 R HN 0.291 nan 8.270 nan 0.000 0.433 47 Y N 1.068 121.248 120.300 -0.199 0.000 2.165 47 Y HA -0.254 4.293 4.550 -0.006 0.000 0.286 47 Y C 2.560 178.418 175.900 -0.071 0.000 1.155 47 Y CA 1.819 59.856 58.100 -0.104 0.000 1.164 47 Y CB -0.349 38.069 38.460 -0.069 0.000 0.978 47 Y HN 0.239 nan 8.280 nan 0.000 0.513 48 E N 0.106 120.347 120.200 0.069 0.000 2.077 48 E HA -0.240 4.105 4.350 -0.007 0.000 0.193 48 E C 2.300 178.901 176.600 0.002 0.000 0.989 48 E CA 1.182 57.600 56.400 0.030 0.000 0.800 48 E CB -0.265 29.438 29.700 0.005 0.000 0.746 48 E HN 0.389 nan 8.360 nan 0.000 0.452 49 A N 1.680 124.477 122.820 -0.039 0.000 1.972 49 A HA -0.120 4.195 4.320 -0.007 0.000 0.219 49 A C 2.193 179.777 177.584 -0.000 0.000 1.169 49 A CA 1.361 53.377 52.037 -0.036 0.000 0.635 49 A CB -0.835 18.125 19.000 -0.066 0.000 0.810 49 A HN 0.583 nan 8.150 nan 0.000 0.446 50 I N -4.694 115.880 120.570 0.007 0.000 3.749 50 I HA 0.458 4.624 4.170 -0.007 0.000 0.314 50 I C 1.055 177.201 176.117 0.049 0.000 1.267 50 I CA 0.653 61.975 61.300 0.037 0.000 1.169 50 I CB -0.277 37.743 38.000 0.032 0.000 1.009 50 I HN 0.329 nan 8.210 nan 0.000 0.444 51 G N 0.682 109.508 108.800 0.044 0.000 2.163 51 G HA2 0.089 4.045 3.960 -0.007 0.000 0.213 51 G HA3 0.089 4.045 3.960 -0.007 0.000 0.213 51 G C 0.520 175.456 174.900 0.060 0.000 0.991 51 G CA -0.255 44.874 45.100 0.048 0.000 0.653 51 G HN 1.533 nan 8.290 nan 0.000 0.518 52 G N -1.501 107.345 108.800 0.078 0.000 2.619 52 G HA2 0.135 4.091 3.960 -0.007 0.000 0.686 52 G HA3 0.135 4.091 3.960 -0.007 0.000 0.686 52 G C 0.601 175.566 174.900 0.109 0.000 1.256 52 G CA -0.124 45.023 45.100 0.078 0.000 0.826 52 G HN 0.900 nan 8.290 nan 0.000 0.619 53 I N 0.980 121.583 120.570 0.055 0.000 2.429 53 I HA -0.060 4.105 4.170 -0.007 0.000 0.247 53 I C 3.048 179.165 176.117 -0.000 0.000 1.099 53 I CA 1.485 62.783 61.300 -0.005 0.000 1.422 53 I CB -0.535 37.349 38.000 -0.193 0.000 1.112 53 I HN 0.811 nan 8.210 nan 0.000 0.430 54 S N 1.781 117.487 115.700 0.009 0.000 2.400 54 S HA -0.158 4.307 4.470 -0.007 0.000 0.234 54 S C -0.314 174.323 174.600 0.062 0.000 1.049 54 S CA 1.376 59.598 58.200 0.036 0.000 1.039 54 S CB -2.138 61.083 63.200 0.035 0.000 0.856 54 S HN 0.276 nan 8.310 nan 0.000 0.465 55 P HA 0.041 nan 4.420 nan 0.000 0.219 55 P C 1.709 179.081 177.300 0.120 0.000 1.150 55 P CA 0.570 63.722 63.100 0.086 0.000 0.814 55 P CB -0.126 31.622 31.700 0.081 0.000 0.787 56 L N -0.357 120.948 121.223 0.136 0.000 1.956 56 L HA -0.232 4.103 4.340 -0.007 0.000 0.216 56 L C 2.342 179.332 176.870 0.201 0.000 1.073 56 L CA 2.628 57.597 54.840 0.215 0.000 0.762 56 L CB -1.828 40.319 42.059 0.146 0.000 0.889 56 L HN 0.006 nan 8.230 nan 0.000 0.433 57 A N -0.569 122.291 122.820 0.067 0.000 2.019 57 A HA -0.268 4.048 4.320 -0.007 0.000 0.219 57 A C 2.163 179.846 177.584 0.164 0.000 1.164 57 A CA 1.751 53.833 52.037 0.075 0.000 0.644 57 A CB -0.518 18.521 19.000 0.065 0.000 0.805 57 A HN 0.521 nan 8.150 nan 0.000 0.449 58 Q N 0.463 120.353 119.800 0.150 0.000 2.170 58 Q HA -0.127 4.209 4.340 -0.007 0.000 0.203 58 Q C 1.618 177.696 176.000 0.130 0.000 0.976 58 Q CA 1.921 57.801 55.803 0.129 0.000 0.858 58 Q CB -0.597 28.201 28.738 0.101 0.000 0.907 58 Q HN 0.702 nan 8.270 nan 0.000 0.433 59 I N -0.276 120.385 120.570 0.152 0.000 2.163 59 I HA -0.303 3.863 4.170 -0.007 0.000 0.243 59 I C 2.053 178.257 176.117 0.145 0.000 1.085 59 I CA 1.686 63.067 61.300 0.135 0.000 1.347 59 I CB -0.671 37.401 38.000 0.120 0.000 1.044 59 I HN 0.228 nan 8.210 nan 0.000 0.408 60 T N -0.197 114.471 114.554 0.190 0.000 2.720 60 T HA -0.233 4.112 4.350 -0.007 0.000 0.268 60 T C 1.794 176.551 174.700 0.095 0.000 1.037 60 T CA 1.732 63.933 62.100 0.168 0.000 1.144 60 T CB -0.231 68.748 68.868 0.184 0.000 0.864 60 T HN 0.298 nan 8.240 nan 0.000 0.444 61 E N 1.028 121.282 120.200 0.091 0.000 2.077 61 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 61 E C 2.232 178.868 176.600 0.061 0.000 0.989 61 E CA 1.245 57.672 56.400 0.046 0.000 0.800 61 E CB -0.247 29.512 29.700 0.099 0.000 0.746 61 E HN 0.365 nan 8.360 nan 0.000 0.452 62 Q N 0.185 120.045 119.800 0.100 0.000 2.079 62 Q HA -0.131 4.205 4.340 -0.007 0.000 0.200 62 Q C 2.099 178.150 176.000 0.085 0.000 0.974 62 Q CA 1.868 57.736 55.803 0.108 0.000 0.840 62 Q CB -0.075 28.718 28.738 0.091 0.000 0.898 62 Q HN 0.405 nan 8.270 nan 0.000 0.430 63 Q N -0.839 119.008 119.800 0.078 0.000 2.050 63 Q HA -0.134 4.202 4.340 -0.007 0.000 0.202 63 Q C 2.046 178.049 176.000 0.006 0.000 0.980 63 Q CA 1.432 57.279 55.803 0.073 0.000 0.840 63 Q CB -0.277 28.541 28.738 0.134 0.000 0.898 63 Q HN 0.503 nan 8.270 nan 0.000 0.424 64 A N 0.666 123.462 122.820 -0.040 0.000 1.902 64 A HA -0.219 4.096 4.320 -0.007 0.000 0.217 64 A C 1.757 179.258 177.584 -0.137 0.000 1.181 64 A CA 1.521 53.481 52.037 -0.129 0.000 0.623 64 A CB -0.664 18.205 19.000 -0.219 0.000 0.818 64 A HN 0.359 nan 8.150 nan 0.000 0.443 65 H N -0.129 118.943 119.070 0.002 0.000 2.395 65 H HA -0.031 4.521 4.556 -0.007 0.000 0.299 65 H C 1.862 177.189 175.328 -0.001 0.000 1.070 65 H CA 1.548 57.594 56.048 -0.004 0.000 1.356 65 H CB -0.240 29.520 29.762 -0.003 0.000 1.401 65 H HN 0.447 nan 8.280 nan 0.000 0.524 66 N N 0.691 119.461 118.700 0.116 0.000 2.188 66 N HA -0.108 4.628 4.740 -0.007 0.000 0.184 66 N C 2.048 177.585 175.510 0.044 0.000 1.018 66 N CA 0.330 53.419 53.050 0.065 0.000 0.858 66 N CB -0.458 38.047 38.487 0.031 0.000 0.989 66 N HN 0.166 nan 8.380 nan 0.000 0.426 67 L N 1.701 122.922 121.223 -0.004 0.000 2.017 67 L HA -0.109 4.227 4.340 -0.007 0.000 0.208 67 L C 2.143 178.985 176.870 -0.048 0.000 1.073 67 L CA 1.768 56.573 54.840 -0.059 0.000 0.745 67 L CB -0.836 41.137 42.059 -0.144 0.000 0.894 67 L HN 0.255 nan 8.230 nan 0.000 0.432 68 E N -0.951 119.242 120.200 -0.012 0.000 2.038 68 E HA -0.336 4.009 4.350 -0.007 0.000 0.195 68 E C 2.204 178.847 176.600 0.071 0.000 1.000 68 E CA 1.784 58.203 56.400 0.031 0.000 0.803 68 E CB -0.257 29.506 29.700 0.106 0.000 0.750 68 E HN 0.716 nan 8.360 nan 0.000 0.448 69 Q N -0.448 119.404 119.800 0.088 0.000 2.119 69 Q HA -0.219 4.117 4.340 -0.007 0.000 0.201 69 Q C 2.237 178.295 176.000 0.096 0.000 0.972 69 Q CA 1.458 57.312 55.803 0.086 0.000 0.847 69 Q CB -0.204 28.579 28.738 0.075 0.000 0.903 69 Q HN 0.495 nan 8.270 nan 0.000 0.433 70 H N -0.080 118.981 119.070 -0.014 0.000 2.357 70 H HA -0.089 4.463 4.556 -0.007 0.000 0.301 70 H C 2.064 177.374 175.328 -0.030 0.000 1.082 70 H CA 1.293 57.324 56.048 -0.029 0.000 1.342 70 H CB 0.125 29.851 29.762 -0.059 0.000 1.389 70 H HN 0.285 nan 8.280 nan 0.000 0.511 71 L N 0.736 121.878 121.223 -0.135 0.000 2.046 71 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 71 L C 2.168 179.047 176.870 0.015 0.000 1.077 71 L CA 0.994 55.729 54.840 -0.175 0.000 0.747 71 L CB -0.324 41.519 42.059 -0.361 0.000 0.896 71 L HN 0.289 nan 8.230 nan 0.000 0.432 72 N N -0.325 118.431 118.700 0.094 0.000 2.453 72 N HA -0.198 4.537 4.740 -0.007 0.000 0.183 72 N C 1.652 177.182 175.510 0.033 0.000 1.041 72 N CA 0.964 54.084 53.050 0.117 0.000 0.900 72 N CB 0.018 38.574 38.487 0.114 0.000 0.961 72 N HN 0.514 nan 8.380 nan 0.000 0.443 73 E N 0.729 120.917 120.200 -0.020 0.000 2.216 73 E HA -0.003 4.342 4.350 -0.007 0.000 0.192 73 E C 1.711 178.267 176.600 -0.074 0.000 0.973 73 E CA 0.196 56.577 56.400 -0.032 0.000 0.851 73 E CB 0.105 29.804 29.700 -0.001 0.000 0.804 73 E HN 0.447 nan 8.360 nan 0.000 0.477 74 I N -0.592 119.881 120.570 -0.162 0.000 3.578 74 I HA 0.096 4.262 4.170 -0.007 0.000 0.295 74 I C -0.082 175.992 176.117 -0.072 0.000 1.280 74 I CA -0.384 60.826 61.300 -0.150 0.000 1.347 74 I CB 0.056 37.886 38.000 -0.283 0.000 1.051 74 I HN -0.030 nan 8.210 nan 0.000 0.460 75 Q N -0.064 119.715 119.800 -0.035 0.000 2.456 75 Q HA 0.433 4.768 4.340 -0.007 0.000 0.284 75 Q C -1.152 174.850 176.000 0.003 0.000 1.061 75 Q CA -0.744 55.057 55.803 -0.004 0.000 0.799 75 Q CB 1.345 30.098 28.738 0.025 0.000 1.445 75 Q HN 0.069 nan 8.270 nan 0.000 0.411 76 D N 0.198 120.595 120.400 -0.004 0.000 2.535 76 D HA 0.116 4.751 4.640 -0.007 0.000 0.229 76 D C -0.106 176.179 176.300 -0.025 0.000 1.238 76 D CA 0.134 54.127 54.000 -0.012 0.000 0.824 76 D CB 0.737 41.530 40.800 -0.012 0.000 1.045 76 D HN 0.721 nan 8.370 nan 0.000 0.500 77 E N 0.267 120.448 120.200 -0.031 0.000 2.166 77 E HA 0.184 4.530 4.350 -0.007 0.000 0.192 77 E C 0.673 177.212 176.600 -0.101 0.000 0.967 77 E CA 0.518 56.887 56.400 -0.052 0.000 0.840 77 E CB 1.331 31.007 29.700 -0.040 0.000 0.795 77 E HN 0.209 nan 8.360 nan 0.000 0.470 78 I N 0.550 121.034 120.570 -0.144 0.000 2.530 78 I HA 0.192 4.357 4.170 -0.007 0.000 0.297 78 I C -0.304 175.622 176.117 -0.319 0.000 1.011 78 I CA -0.702 60.404 61.300 -0.324 0.000 1.107 78 I CB 2.341 39.971 38.000 -0.618 0.000 1.285 78 I HN -0.197 nan 8.210 nan 0.000 0.436 79 T N 5.719 120.077 114.554 -0.328 0.000 2.788 79 T HA 0.542 4.887 4.350 -0.007 0.000 0.296 79 T C -0.823 173.755 174.700 -0.204 0.000 1.009 79 T CA -0.295 61.707 62.100 -0.163 0.000 0.949 79 T CB -0.066 68.756 68.868 -0.076 0.000 0.946 79 T HN 0.203 nan 8.240 nan 0.000 0.453 80 F N 3.704 123.663 119.950 0.014 0.000 2.385 80 F HA 0.624 5.146 4.527 -0.007 0.000 0.336 80 F C 0.550 176.380 175.800 0.050 0.000 1.100 80 F CA -0.849 57.170 58.000 0.032 0.000 1.116 80 F CB 1.362 40.373 39.000 0.019 0.000 1.166 80 F HN 0.319 nan 8.300 nan 0.000 0.511 81 K N 2.407 122.980 120.400 0.289 0.000 2.502 81 K HA 0.698 5.014 4.320 -0.007 0.000 0.254 81 K C -0.962 175.765 176.600 0.212 0.000 0.947 81 K CA -0.415 55.988 56.287 0.192 0.000 0.834 81 K CB 1.220 33.842 32.500 0.203 0.000 1.112 81 K HN 0.652 nan 8.250 nan 0.000 0.427 82 A N 3.761 126.619 122.820 0.064 0.000 2.407 82 A HA 0.530 4.845 4.320 -0.007 0.000 0.248 82 A C -1.172 176.325 177.584 -0.145 0.000 1.082 82 A CA 0.089 52.139 52.037 0.022 0.000 0.785 82 A CB -0.002 18.948 19.000 -0.082 0.000 1.020 82 A HN 0.672 nan 8.150 nan 0.000 0.489 83 Y N 0.603 120.899 120.300 -0.006 0.000 2.396 83 Y HA 0.422 4.967 4.550 -0.008 0.000 0.332 83 Y C -0.181 175.708 175.900 -0.018 0.000 1.034 83 Y CA -0.431 57.668 58.100 -0.002 0.000 1.057 83 Y CB 1.763 40.238 38.460 0.026 0.000 1.220 83 Y HN 0.540 nan 8.280 nan 0.000 0.440 84 I N 3.049 123.675 120.570 0.094 0.000 2.331 84 I HA 0.570 4.736 4.170 -0.007 0.000 0.292 84 I C 0.498 176.649 176.117 0.056 0.000 0.998 84 I CA -0.400 60.930 61.300 0.050 0.000 1.267 84 I CB 1.295 39.298 38.000 0.005 0.000 1.386 84 I HN 0.831 nan 8.210 nan 0.000 0.476 85 G N 7.442 116.265 108.800 0.038 0.000 2.574 85 G HA2 0.673 4.629 3.960 -0.007 0.000 0.306 85 G HA3 0.673 4.629 3.960 -0.007 0.000 0.306 85 G C -0.827 174.037 174.900 -0.060 0.000 1.334 85 G CA -0.415 44.688 45.100 0.005 0.000 0.954 85 G HN 0.400 nan 8.290 nan 0.000 0.500 86 L N 1.471 122.627 121.223 -0.113 0.000 2.332 86 L HA 0.533 4.868 4.340 -0.007 0.000 0.269 86 L C 1.354 178.077 176.870 -0.246 0.000 1.016 86 L CA -1.063 53.667 54.840 -0.184 0.000 0.809 86 L CB 2.107 44.046 42.059 -0.200 0.000 1.280 86 L HN 0.557 nan 8.230 nan 0.000 0.447 87 K N -0.365 119.806 120.400 -0.382 0.000 2.168 87 K HA 0.030 4.346 4.320 -0.007 0.000 0.201 87 K C 1.444 177.691 176.600 -0.588 0.000 1.049 87 K CA 1.368 57.336 56.287 -0.531 0.000 0.974 87 K CB 0.236 32.280 32.500 -0.759 0.000 0.792 87 K HN 0.535 nan 8.250 nan 0.000 0.463 88 H N -0.828 118.009 119.070 -0.389 0.000 2.594 88 H HA 0.376 4.928 4.556 -0.006 0.000 0.279 88 H C -0.352 174.705 175.328 -0.452 0.000 1.042 88 H CA 0.063 55.748 56.048 -0.606 0.000 1.177 88 H CB 0.569 29.899 29.762 -0.721 0.000 1.524 88 H HN 0.151 nan 8.280 nan 0.000 0.537 89 I N 1.356 121.671 120.570 -0.425 0.000 2.947 89 I HA 0.065 4.231 4.170 -0.007 0.000 0.301 89 I C -0.974 174.422 176.117 -1.203 0.000 1.453 89 I CA -0.947 59.997 61.300 -0.593 0.000 0.984 89 I CB 2.134 39.974 38.000 -0.267 0.000 1.333 89 I HN -0.080 nan 8.210 nan 0.000 0.475 90 E N 6.887 126.429 120.200 -1.097 0.000 2.390 90 E HA 0.285 4.631 4.350 -0.007 0.000 0.261 90 E C -2.664 173.773 176.600 -0.271 0.000 1.076 90 E CA -1.595 54.306 56.400 -0.831 0.000 0.905 90 E CB 0.181 29.680 29.700 -0.335 0.000 0.984 90 E HN 0.257 nan 8.360 nan 0.000 0.427 91 P HA 0.140 nan 4.420 nan 0.000 0.276 91 P C -0.793 176.361 177.300 -0.243 0.000 1.243 91 P CA -0.214 62.784 63.100 -0.170 0.000 0.768 91 P CB 0.105 31.784 31.700 -0.035 0.000 0.856 92 F N 2.021 121.955 119.950 -0.027 0.000 2.403 92 F HA 0.159 4.681 4.527 -0.008 0.000 0.320 92 F C 2.427 178.189 175.800 -0.062 0.000 1.176 92 F CA -0.274 57.681 58.000 -0.075 0.000 1.206 92 F CB -0.165 38.791 39.000 -0.074 0.000 1.235 92 F HN 0.252 nan 8.300 nan 0.000 0.565 93 I N 0.141 120.785 120.570 0.123 0.000 2.118 93 I HA -0.304 3.862 4.170 -0.007 0.000 0.241 93 I C 1.992 178.143 176.117 0.057 0.000 1.070 93 I CA 1.555 62.879 61.300 0.039 0.000 1.327 93 I CB -0.374 37.613 38.000 -0.020 0.000 1.034 93 I HN 0.615 nan 8.210 nan 0.000 0.405 94 E N 1.055 121.292 120.200 0.061 0.000 2.130 94 E HA -0.229 4.116 4.350 -0.007 0.000 0.196 94 E C 1.767 178.398 176.600 0.052 0.000 0.998 94 E CA 1.445 57.867 56.400 0.035 0.000 0.806 94 E CB -0.326 29.378 29.700 0.006 0.000 0.738 94 E HN 0.480 nan 8.360 nan 0.000 0.459 95 D N -0.037 120.424 120.400 0.102 0.000 2.097 95 D HA -0.122 4.513 4.640 -0.007 0.000 0.197 95 D C 1.886 178.234 176.300 0.081 0.000 0.984 95 D CA 1.494 55.552 54.000 0.097 0.000 0.826 95 D CB -0.435 40.445 40.800 0.133 0.000 0.973 95 D HN 0.221 nan 8.370 nan 0.000 0.460 96 A N 0.917 123.788 122.820 0.084 0.000 1.908 96 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 96 A C 2.576 180.162 177.584 0.003 0.000 1.181 96 A CA 1.377 53.472 52.037 0.098 0.000 0.627 96 A CB -0.803 18.258 19.000 0.102 0.000 0.818 96 A HN 0.152 nan 8.150 nan 0.000 0.445 97 V N -0.345 119.564 119.914 -0.009 0.000 2.358 97 V HA -0.211 3.905 4.120 -0.007 0.000 0.246 97 V C 3.047 179.125 176.094 -0.026 0.000 1.047 97 V CA 1.870 64.144 62.300 -0.043 0.000 1.035 97 V CB -1.143 30.674 31.823 -0.010 0.000 0.658 97 V HN 0.621 nan 8.190 nan 0.000 0.452 98 A N -0.293 122.527 122.820 -0.000 0.000 1.933 98 A HA -0.273 4.043 4.320 -0.007 0.000 0.218 98 A C 2.276 179.882 177.584 0.038 0.000 1.175 98 A CA 1.997 54.035 52.037 0.002 0.000 0.628 98 A CB -0.473 18.520 19.000 -0.010 0.000 0.814 98 A HN 0.660 nan 8.150 nan 0.000 0.444 99 E N -0.591 119.635 120.200 0.044 0.000 2.106 99 E HA -0.157 4.189 4.350 -0.007 0.000 0.192 99 E C 2.015 178.636 176.600 0.035 0.000 0.984 99 E CA 1.121 57.580 56.400 0.097 0.000 0.806 99 E CB -0.215 29.606 29.700 0.203 0.000 0.750 99 E HN 0.636 nan 8.360 nan 0.000 0.458 100 M N 0.193 119.648 119.600 -0.241 0.000 2.117 100 M HA -0.179 4.297 4.480 -0.007 0.000 0.262 100 M C 2.505 178.727 176.300 -0.130 0.000 1.065 100 M CA 1.375 56.377 55.300 -0.496 0.000 1.114 100 M CB -0.586 31.609 32.600 -0.674 0.000 1.361 100 M HN 0.297 nan 8.290 nan 0.000 0.408 101 H N 0.741 119.735 119.070 -0.128 0.000 2.353 101 H HA -0.153 4.399 4.556 -0.008 0.000 0.300 101 H C 1.958 177.269 175.328 -0.028 0.000 1.090 101 H CA 1.836 57.845 56.048 -0.065 0.000 1.327 101 H CB -0.037 29.697 29.762 -0.048 0.000 1.383 101 H HN 0.288 nan 8.280 nan 0.000 0.508 102 K N 0.143 120.663 120.400 0.201 0.000 2.148 102 K HA -0.094 4.221 4.320 -0.007 0.000 0.204 102 K C 1.155 177.812 176.600 0.095 0.000 1.050 102 K CA 1.515 57.894 56.287 0.154 0.000 0.942 102 K CB 0.185 32.753 32.500 0.113 0.000 0.724 102 K HN 0.164 nan 8.250 nan 0.000 0.446 103 D N -0.528 119.928 120.400 0.093 0.000 2.363 103 D HA 0.043 4.679 4.640 -0.007 0.000 0.226 103 D C 0.892 177.221 176.300 0.047 0.000 1.020 103 D CA 1.039 55.099 54.000 0.100 0.000 0.892 103 D CB 0.489 41.411 40.800 0.203 0.000 0.900 103 D HN 0.518 nan 8.370 nan 0.000 0.531 104 G N 0.392 109.187 108.800 -0.007 0.000 2.176 104 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.253 104 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.253 104 G C 0.338 175.188 174.900 -0.084 0.000 0.979 104 G CA -0.351 44.715 45.100 -0.056 0.000 0.641 104 G HN 0.255 nan 8.290 nan 0.000 0.530 105 I N 2.132 122.655 120.570 -0.078 0.000 2.710 105 I HA 0.204 4.369 4.170 -0.007 0.000 0.286 105 I C 1.834 177.873 176.117 -0.131 0.000 1.181 105 I CA 1.658 62.906 61.300 -0.086 0.000 1.430 105 I CB 0.733 38.668 38.000 -0.109 0.000 1.367 105 I HN 0.395 nan 8.210 nan 0.000 0.577 106 T N 1.258 115.753 114.554 -0.100 0.000 2.955 106 T HA 0.230 4.576 4.350 -0.007 0.000 0.251 106 T C 0.460 175.122 174.700 -0.064 0.000 1.002 106 T CA -0.224 61.815 62.100 -0.101 0.000 0.970 106 T CB 0.696 69.511 68.868 -0.087 0.000 1.091 106 T HN 0.580 nan 8.240 nan 0.000 0.495 107 E N 0.304 120.474 120.200 -0.051 0.000 2.248 107 E HA 0.687 5.032 4.350 -0.007 0.000 0.267 107 E C -1.593 175.000 176.600 -0.011 0.000 0.877 107 E CA -0.900 55.483 56.400 -0.029 0.000 0.759 107 E CB 2.176 31.857 29.700 -0.032 0.000 1.182 107 E HN 0.487 nan 8.360 nan 0.000 0.418 108 A N 2.573 125.401 122.820 0.013 0.000 2.594 108 A HA 0.677 4.993 4.320 -0.007 0.000 0.291 108 A C -1.724 175.906 177.584 0.076 0.000 1.105 108 A CA -0.618 51.448 52.037 0.047 0.000 0.694 108 A CB 2.057 21.065 19.000 0.015 0.000 1.291 108 A HN 0.384 nan 8.150 nan 0.000 0.410 109 V N 1.375 121.358 119.914 0.116 0.000 2.588 109 V HA 0.775 4.890 4.120 -0.007 0.000 0.304 109 V C -0.191 175.951 176.094 0.080 0.000 1.042 109 V CA 0.321 62.683 62.300 0.103 0.000 0.877 109 V CB 1.887 33.794 31.823 0.139 0.000 0.996 109 V HN 1.699 nan 8.190 nan 0.000 0.425 110 S N 7.116 122.858 115.700 0.070 0.000 2.607 110 S HA 0.861 5.326 4.470 -0.007 0.000 0.303 110 S C -0.753 173.891 174.600 0.073 0.000 1.086 110 S CA -0.709 57.536 58.200 0.074 0.000 0.995 110 S CB 1.965 65.220 63.200 0.093 0.000 1.084 110 S HN 1.096 nan 8.310 nan 0.000 0.507 111 I N 1.573 122.189 120.570 0.077 0.000 2.722 111 I HA 0.492 4.658 4.170 -0.007 0.000 0.292 111 I C -1.740 174.481 176.117 0.174 0.000 1.267 111 I CA -0.933 60.422 61.300 0.091 0.000 1.036 111 I CB 1.993 39.948 38.000 -0.076 0.000 1.281 111 I HN 0.633 nan 8.210 nan 0.000 0.423 112 V N 7.459 127.555 119.914 0.304 0.000 2.439 112 V HA 0.278 4.393 4.120 -0.007 0.000 0.282 112 V C 0.559 176.933 176.094 0.467 0.000 1.039 112 V CA -0.589 61.932 62.300 0.369 0.000 0.913 112 V CB 1.575 33.611 31.823 0.355 0.000 0.983 112 V HN 0.548 nan 8.190 nan 0.000 0.460 113 L N 4.795 126.265 121.223 0.411 0.000 2.650 113 L HA 0.465 4.800 4.340 -0.007 0.000 0.239 113 L C 0.473 177.627 176.870 0.474 0.000 1.412 113 L CA 0.209 55.332 54.840 0.471 0.000 1.219 113 L CB -0.535 41.748 42.059 0.373 0.000 1.534 113 L HN 0.800 nan 8.230 nan 0.000 0.430 114 A N 1.045 124.131 122.820 0.444 0.000 2.500 114 A HA 0.470 4.785 4.320 -0.007 0.000 0.288 114 A C -2.094 175.332 177.584 -0.265 0.000 1.045 114 A CA -0.731 51.389 52.037 0.138 0.000 0.830 114 A CB 1.217 20.300 19.000 0.139 0.000 1.337 114 A HN 0.096 nan 8.150 nan 0.000 0.400 115 P HA -0.121 nan 4.420 nan 0.000 0.218 115 P C 0.139 176.872 177.300 -0.945 0.000 1.149 115 P CA 1.353 63.340 63.100 -1.854 0.000 0.817 115 P CB -0.098 30.577 31.700 -1.708 0.000 0.785 116 H N -1.031 117.929 119.070 -0.184 0.000 2.473 116 H HA 0.376 4.928 4.556 -0.007 0.000 0.327 116 H C -0.151 175.288 175.328 0.184 0.000 1.105 116 H CA -0.952 55.121 56.048 0.041 0.000 1.280 116 H CB 0.255 30.042 29.762 0.042 0.000 1.450 116 H HN -0.049 nan 8.280 nan 0.000 0.492 117 F N 2.500 122.577 119.950 0.211 0.000 2.450 117 F HA 0.373 4.896 4.527 -0.007 0.000 0.339 117 F C 0.221 176.123 175.800 0.170 0.000 1.146 117 F CA 0.079 58.170 58.000 0.152 0.000 1.267 117 F CB 0.628 39.714 39.000 0.143 0.000 1.178 117 F HN 0.619 nan 8.300 nan 0.000 0.585 118 S N 1.753 116.892 115.700 -0.934 0.000 2.537 118 S HA 0.252 4.717 4.470 -0.007 0.000 0.271 118 S C 0.153 174.181 174.600 -0.955 0.000 1.148 118 S CA -0.142 57.658 58.200 -0.667 0.000 0.868 118 S CB 0.979 63.771 63.200 -0.679 0.000 1.115 118 S HN 0.926 nan 8.310 nan 0.000 0.461 119 T N -0.086 114.223 114.554 -0.408 0.000 2.951 119 T HA 0.008 4.354 4.350 -0.007 0.000 0.268 119 T C 1.371 175.942 174.700 -0.215 0.000 1.073 119 T CA 1.002 62.953 62.100 -0.249 0.000 1.134 119 T CB -0.648 68.211 68.868 -0.015 0.000 0.884 119 T HN 0.592 nan 8.240 nan 0.000 0.479 120 F N 2.890 122.657 119.950 -0.305 0.000 2.163 120 F HA 0.028 4.551 4.527 -0.006 0.000 0.297 120 F C 2.420 178.061 175.800 -0.264 0.000 1.094 120 F CA 1.313 59.173 58.000 -0.233 0.000 1.290 120 F CB -0.048 38.821 39.000 -0.219 0.000 1.017 120 F HN 0.380 nan 8.300 nan 0.000 0.483 121 S N -1.205 114.390 115.700 -0.175 0.000 2.826 121 S HA 0.034 4.500 4.470 -0.007 0.000 0.193 121 S C 1.848 175.924 174.600 -0.874 0.000 0.838 121 S CA 0.623 58.524 58.200 -0.499 0.000 0.844 121 S CB -0.768 62.203 63.200 -0.382 0.000 0.816 121 S HN 0.048 nan 8.310 nan 0.000 0.626 122 V N 2.975 122.459 119.914 -0.716 0.000 2.233 122 V HA -0.306 3.809 4.120 -0.007 0.000 0.252 122 V C 3.029 178.946 176.094 -0.295 0.000 1.063 122 V CA 2.657 64.670 62.300 -0.479 0.000 1.032 122 V CB -1.196 30.442 31.823 -0.309 0.000 0.645 122 V HN 0.626 nan 8.190 nan 0.000 0.446 123 Q N -0.745 118.804 119.800 -0.420 0.000 2.112 123 Q HA -0.257 4.079 4.340 -0.007 0.000 0.206 123 Q C 2.512 178.471 176.000 -0.067 0.000 0.987 123 Q CA 2.198 57.929 55.803 -0.119 0.000 0.858 123 Q CB -0.226 28.440 28.738 -0.120 0.000 0.905 123 Q HN 0.640 nan 8.270 nan 0.000 0.420 124 S N -0.944 114.669 115.700 -0.145 0.000 2.345 124 S HA -0.146 4.320 4.470 -0.007 0.000 0.220 124 S C 1.737 176.413 174.600 0.127 0.000 1.031 124 S CA 1.017 59.188 58.200 -0.048 0.000 0.996 124 S CB -0.331 62.803 63.200 -0.110 0.000 0.882 124 S HN 0.487 nan 8.310 nan 0.000 0.445 125 Y N 2.490 122.767 120.300 -0.037 0.000 2.128 125 Y HA -0.069 4.476 4.550 -0.008 0.000 0.284 125 Y C 2.533 178.446 175.900 0.021 0.000 1.154 125 Y CA 0.991 59.093 58.100 0.003 0.000 1.149 125 Y CB -1.494 36.990 38.460 0.041 0.000 0.976 125 Y HN 0.317 nan 8.280 nan 0.000 0.505 126 N N 0.305 119.126 118.700 0.202 0.000 2.120 126 N HA -0.163 4.572 4.740 -0.007 0.000 0.188 126 N C 1.939 177.507 175.510 0.097 0.000 1.024 126 N CA 1.338 54.475 53.050 0.145 0.000 0.852 126 N CB -0.460 38.117 38.487 0.149 0.000 1.003 126 N HN 0.370 nan 8.380 nan 0.000 0.424 127 K N 1.147 121.591 120.400 0.074 0.000 2.057 127 K HA -0.030 4.285 4.320 -0.007 0.000 0.207 127 K C 1.982 178.601 176.600 0.031 0.000 1.049 127 K CA 1.009 57.320 56.287 0.041 0.000 0.931 127 K CB 0.087 32.594 32.500 0.012 0.000 0.714 127 K HN 0.078 nan 8.250 nan 0.000 0.440 128 R N -0.100 120.423 120.500 0.038 0.000 2.096 128 R HA -0.083 4.252 4.340 -0.007 0.000 0.235 128 R C 2.383 178.696 176.300 0.022 0.000 1.127 128 R CA 1.208 57.319 56.100 0.019 0.000 0.968 128 R CB -0.290 30.018 30.300 0.014 0.000 0.861 128 R HN 0.248 nan 8.270 nan 0.000 0.440 129 A N 1.446 124.292 122.820 0.043 0.000 1.877 129 A HA -0.182 4.133 4.320 -0.007 0.000 0.216 129 A C 1.894 179.496 177.584 0.030 0.000 1.186 129 A CA 1.367 53.427 52.037 0.038 0.000 0.620 129 A CB -0.229 18.806 19.000 0.058 0.000 0.822 129 A HN 0.187 nan 8.150 nan 0.000 0.443 130 K N -0.313 120.109 120.400 0.035 0.000 2.097 130 K HA -0.120 4.195 4.320 -0.007 0.000 0.205 130 K C 1.958 178.568 176.600 0.018 0.000 1.050 130 K CA 1.463 57.768 56.287 0.029 0.000 0.938 130 K CB -0.159 32.361 32.500 0.034 0.000 0.718 130 K HN 0.610 nan 8.250 nan 0.000 0.442 131 E N 0.655 120.862 120.200 0.011 0.000 2.077 131 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 131 E C 1.980 178.578 176.600 -0.004 0.000 0.989 131 E CA 1.019 57.419 56.400 0.001 0.000 0.800 131 E CB 0.050 29.746 29.700 -0.008 0.000 0.746 131 E HN 0.212 nan 8.360 nan 0.000 0.452 132 E N 1.316 121.514 120.200 -0.003 0.000 2.051 132 E HA -0.165 4.180 4.350 -0.007 0.000 0.192 132 E C 1.875 178.473 176.600 -0.003 0.000 0.991 132 E CA 1.481 57.875 56.400 -0.011 0.000 0.799 132 E CB -0.273 29.422 29.700 -0.008 0.000 0.748 132 E HN 0.214 nan 8.360 nan 0.000 0.449 133 A N 0.915 123.743 122.820 0.013 0.000 1.865 133 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 133 A C 2.266 179.871 177.584 0.036 0.000 1.191 133 A CA 2.014 54.072 52.037 0.035 0.000 0.623 133 A CB -0.922 18.097 19.000 0.031 0.000 0.826 133 A HN 0.493 nan 8.150 nan 0.000 0.444 134 E N -0.272 119.940 120.200 0.021 0.000 2.160 134 E HA -0.260 4.086 4.350 -0.007 0.000 0.195 134 E C 2.021 178.627 176.600 0.009 0.000 0.991 134 E CA 1.583 57.992 56.400 0.016 0.000 0.810 134 E CB -0.131 29.575 29.700 0.009 0.000 0.742 134 E HN 0.639 nan 8.360 nan 0.000 0.466 135 K N 0.059 120.456 120.400 -0.004 0.000 2.155 135 K HA -0.070 4.246 4.320 -0.007 0.000 0.203 135 K C 2.097 178.677 176.600 -0.033 0.000 1.052 135 K CA 0.836 57.111 56.287 -0.020 0.000 0.948 135 K CB 0.093 32.575 32.500 -0.030 0.000 0.728 135 K HN 0.195 nan 8.250 nan 0.000 0.448 136 L N -0.232 120.968 121.223 -0.038 0.000 2.209 136 L HA 0.144 4.480 4.340 -0.007 0.000 0.207 136 L C 1.035 177.936 176.870 0.052 0.000 1.094 136 L CA 0.384 55.162 54.840 -0.104 0.000 0.790 136 L CB -0.419 41.497 42.059 -0.238 0.000 0.932 136 L HN 0.465 nan 8.230 nan 0.000 0.447 137 G N -0.786 108.077 108.800 0.104 0.000 2.795 137 G HA2 -0.006 3.950 3.960 -0.007 0.000 0.664 137 G HA3 -0.006 3.950 3.960 -0.007 0.000 0.664 137 G C 0.619 175.608 174.900 0.149 0.000 1.381 137 G CA -0.374 44.793 45.100 0.112 0.000 0.853 137 G HN 0.666 nan 8.290 nan 0.000 0.545 138 G N -2.039 106.795 108.800 0.057 0.000 2.269 138 G HA2 0.159 4.115 3.960 -0.007 0.000 0.277 138 G HA3 0.159 4.115 3.960 -0.007 0.000 0.277 138 G C 0.250 175.113 174.900 -0.063 0.000 1.008 138 G CA 1.528 46.619 45.100 -0.015 0.000 0.774 138 G HN 2.276 nan 8.290 nan 0.000 0.511 139 L N 0.636 121.853 121.223 -0.009 0.000 2.516 139 L HA 0.764 5.099 4.340 -0.007 0.000 0.267 139 L C 0.060 176.931 176.870 0.002 0.000 0.957 139 L CA 0.126 54.954 54.840 -0.021 0.000 0.860 139 L CB 1.933 43.995 42.059 0.004 0.000 1.265 139 L HN 0.578 nan 8.230 nan 0.000 0.403 140 T N 2.575 117.125 114.554 -0.007 0.000 2.932 140 T HA 0.869 5.214 4.350 -0.007 0.000 0.289 140 T C -0.356 174.350 174.700 0.010 0.000 1.039 140 T CA -0.636 61.467 62.100 0.005 0.000 1.024 140 T CB 1.612 70.483 68.868 0.005 0.000 1.090 140 T HN 0.495 nan 8.240 nan 0.000 0.496 141 I N 1.450 122.032 120.570 0.021 0.000 2.569 141 I HA 0.351 4.517 4.170 -0.007 0.000 0.290 141 I C -0.391 175.751 176.117 0.042 0.000 1.088 141 I CA -0.836 60.483 61.300 0.032 0.000 1.047 141 I CB 2.706 40.727 38.000 0.035 0.000 1.237 141 I HN 0.693 nan 8.210 nan 0.000 0.421 142 T N 3.802 118.386 114.554 0.049 0.000 2.767 142 T HA 0.413 4.759 4.350 -0.007 0.000 0.284 142 T C -0.178 174.563 174.700 0.068 0.000 0.973 142 T CA -0.527 61.605 62.100 0.054 0.000 0.996 142 T CB 1.162 70.061 68.868 0.051 0.000 0.927 142 T HN 0.466 nan 8.240 nan 0.000 0.456 143 S N 2.148 117.895 115.700 0.078 0.000 2.454 143 S HA 0.474 4.940 4.470 -0.007 0.000 0.306 143 S C 0.147 174.818 174.600 0.119 0.000 1.100 143 S CA -0.789 57.472 58.200 0.102 0.000 1.087 143 S CB 1.351 64.622 63.200 0.119 0.000 1.019 143 S HN 0.513 nan 8.310 nan 0.000 0.480 144 V N 3.519 123.512 119.914 0.133 0.000 2.555 144 V HA 0.115 4.231 4.120 -0.007 0.000 0.286 144 V C 0.962 177.199 176.094 0.240 0.000 1.044 144 V CA 0.362 62.762 62.300 0.167 0.000 1.026 144 V CB 0.870 32.791 31.823 0.162 0.000 0.981 144 V HN 0.974 nan 8.190 nan 0.000 0.480 145 E N 2.191 122.541 120.200 0.249 0.000 2.244 145 E HA 0.125 4.470 4.350 -0.007 0.000 0.196 145 E C 0.441 177.284 176.600 0.404 0.000 0.939 145 E CA 0.609 57.218 56.400 0.347 0.000 0.884 145 E CB 0.727 30.556 29.700 0.216 0.000 0.850 145 E HN 0.771 nan 8.360 nan 0.000 0.481 146 S N -0.452 115.440 115.700 0.321 0.000 2.547 146 S HA 0.361 4.826 4.470 -0.007 0.000 0.270 146 S C -1.276 173.482 174.600 0.263 0.000 1.150 146 S CA -1.032 57.329 58.200 0.269 0.000 0.850 146 S CB 0.546 63.974 63.200 0.380 0.000 1.118 146 S HN 0.401 nan 8.310 nan 0.000 0.461 147 W N 1.273 122.628 121.300 0.091 0.000 1.197 147 W HA 0.170 4.826 4.660 -0.007 0.000 0.197 147 W C 0.351 176.822 176.519 -0.080 0.000 0.758 147 W CA -0.190 57.122 57.345 -0.054 0.000 1.092 147 W CB -1.403 28.001 29.460 -0.093 0.000 0.854 147 W HN 0.887 nan 8.180 nan 0.000 0.413 148 Y N 2.355 122.524 120.300 -0.218 0.000 2.384 148 Y HA -0.157 4.389 4.550 -0.007 0.000 0.289 148 Y C 1.732 177.816 175.900 0.308 0.000 1.152 148 Y CA 1.901 59.975 58.100 -0.043 0.000 1.258 148 Y CB -1.060 37.271 38.460 -0.214 0.000 0.979 148 Y HN -0.085 nan 8.280 nan 0.000 0.549 149 D N 0.137 120.116 120.400 -0.701 0.000 2.339 149 D HA -0.040 4.596 4.640 -0.007 0.000 0.217 149 D C 0.086 176.364 176.300 -0.036 0.000 1.050 149 D CA 0.097 53.853 54.000 -0.406 0.000 0.856 149 D CB -0.457 39.951 40.800 -0.654 0.000 0.922 149 D HN 0.481 nan 8.370 nan 0.000 0.518 150 E N 1.893 122.170 120.200 0.129 0.000 2.415 150 E HA 0.054 4.399 4.350 -0.007 0.000 0.260 150 E C -1.762 174.966 176.600 0.214 0.000 1.016 150 E CA -1.550 54.958 56.400 0.180 0.000 0.924 150 E CB 1.288 31.137 29.700 0.247 0.000 0.961 150 E HN -0.115 nan 8.360 nan 0.000 0.459 151 P HA -0.210 nan 4.420 nan 0.000 0.216 151 P C 0.430 177.816 177.300 0.143 0.000 1.153 151 P CA 1.854 65.021 63.100 0.111 0.000 0.858 151 P CB 0.174 31.916 31.700 0.069 0.000 0.789 152 K N -2.099 118.397 120.400 0.160 0.000 2.147 152 K HA -0.143 4.173 4.320 -0.007 0.000 0.205 152 K C 1.959 178.734 176.600 0.292 0.000 1.049 152 K CA 1.091 57.483 56.287 0.175 0.000 0.936 152 K CB -0.570 32.007 32.500 0.129 0.000 0.722 152 K HN 0.126 nan 8.250 nan 0.000 0.446 153 F N 1.135 121.213 119.950 0.212 0.000 2.163 153 F HA -0.122 4.400 4.527 -0.008 0.000 0.297 153 F C 1.816 177.840 175.800 0.374 0.000 1.094 153 F CA 0.780 58.987 58.000 0.346 0.000 1.290 153 F CB -0.326 38.956 39.000 0.470 0.000 1.017 153 F HN -0.305 nan 8.300 nan 0.000 0.483 154 V N -0.026 119.962 119.914 0.123 0.000 2.295 154 V HA -0.310 3.805 4.120 -0.007 0.000 0.246 154 V C 2.362 178.477 176.094 0.036 0.000 1.049 154 V CA 2.445 64.754 62.300 0.015 0.000 1.024 154 V CB -1.224 30.638 31.823 0.065 0.000 0.648 154 V HN 0.387 nan 8.190 nan 0.000 0.447 155 T N -0.788 113.807 114.554 0.069 0.000 2.759 155 T HA -0.276 4.069 4.350 -0.007 0.000 0.269 155 T C 1.703 176.411 174.700 0.012 0.000 1.042 155 T CA 2.231 64.355 62.100 0.040 0.000 1.140 155 T CB -0.426 68.475 68.868 0.055 0.000 0.864 155 T HN 0.619 nan 8.240 nan 0.000 0.455 156 Y N -0.012 120.256 120.300 -0.054 0.000 2.128 156 Y HA -0.205 4.340 4.550 -0.008 0.000 0.284 156 Y C 2.040 177.797 175.900 -0.239 0.000 1.154 156 Y CA 1.183 59.191 58.100 -0.152 0.000 1.149 156 Y CB -0.478 37.878 38.460 -0.172 0.000 0.976 156 Y HN 0.283 nan 8.280 nan 0.000 0.505 157 W N -1.022 120.196 121.300 -0.138 0.000 2.418 157 W HA -0.101 4.555 4.660 -0.007 0.000 0.292 157 W C 2.430 178.815 176.519 -0.223 0.000 1.213 157 W CA 1.134 58.354 57.345 -0.209 0.000 1.283 157 W CB -0.398 28.958 29.460 -0.174 0.000 1.119 157 W HN -0.158 nan 8.180 nan 0.000 0.542 158 V N 0.611 120.548 119.914 0.039 0.000 2.287 158 V HA -0.327 3.788 4.120 -0.007 0.000 0.248 158 V C 1.787 177.832 176.094 -0.081 0.000 1.053 158 V CA 2.205 64.483 62.300 -0.037 0.000 1.027 158 V CB -0.752 31.041 31.823 -0.049 0.000 0.646 158 V HN 0.086 nan 8.190 nan 0.000 0.447 159 D N -0.548 119.777 120.400 -0.125 0.000 2.144 159 D HA -0.110 4.525 4.640 -0.007 0.000 0.200 159 D C 2.408 178.608 176.300 -0.166 0.000 0.978 159 D CA 0.782 54.697 54.000 -0.142 0.000 0.833 159 D CB -0.274 40.435 40.800 -0.152 0.000 0.961 159 D HN 0.273 nan 8.370 nan 0.000 0.470 160 R N 0.611 120.957 120.500 -0.257 0.000 2.096 160 R HA -0.039 4.296 4.340 -0.007 0.000 0.235 160 R C 2.423 178.708 176.300 -0.025 0.000 1.127 160 R CA 0.338 56.316 56.100 -0.203 0.000 0.968 160 R CB -1.037 29.064 30.300 -0.332 0.000 0.861 160 R HN 0.177 nan 8.270 nan 0.000 0.440 161 V N 1.657 121.586 119.914 0.025 0.000 2.358 161 V HA -0.221 3.894 4.120 -0.007 0.000 0.246 161 V C 2.335 178.445 176.094 0.026 0.000 1.047 161 V CA 1.638 63.970 62.300 0.054 0.000 1.035 161 V CB -0.380 31.433 31.823 -0.016 0.000 0.658 161 V HN 0.305 nan 8.190 nan 0.000 0.452 162 K N -0.054 120.316 120.400 -0.050 0.000 2.063 162 K HA -0.232 4.084 4.320 -0.007 0.000 0.208 162 K C 2.128 178.723 176.600 -0.008 0.000 1.048 162 K CA 1.944 58.199 56.287 -0.053 0.000 0.928 162 K CB -0.212 32.244 32.500 -0.073 0.000 0.713 162 K HN 0.607 nan 8.250 nan 0.000 0.442 163 E N -0.065 120.120 120.200 -0.025 0.000 2.077 163 E HA -0.138 4.207 4.350 -0.007 0.000 0.193 163 E C 2.074 178.658 176.600 -0.026 0.000 0.989 163 E CA 1.435 57.818 56.400 -0.028 0.000 0.800 163 E CB -0.155 29.518 29.700 -0.044 0.000 0.746 163 E HN 0.215 nan 8.360 nan 0.000 0.452 164 T N 0.441 114.987 114.554 -0.013 0.000 2.684 164 T HA -0.181 4.165 4.350 -0.007 0.000 0.267 164 T C 1.543 176.128 174.700 -0.193 0.000 1.036 164 T CA 1.323 63.365 62.100 -0.097 0.000 1.148 164 T CB -0.391 68.448 68.868 -0.049 0.000 0.863 164 T HN 0.181 nan 8.240 nan 0.000 0.436 165 Y N 1.258 121.429 120.300 -0.215 0.000 2.242 165 Y HA 0.087 4.633 4.550 -0.007 0.000 0.291 165 Y C 2.636 178.438 175.900 -0.164 0.000 1.137 165 Y CA 0.352 58.327 58.100 -0.208 0.000 1.181 165 Y CB -0.855 37.516 38.460 -0.148 0.000 0.989 165 Y HN 0.197 nan 8.280 nan 0.000 0.527 166 A N -0.395 122.441 122.820 0.026 0.000 1.940 166 A HA -0.211 4.105 4.320 -0.007 0.000 0.219 166 A C 2.361 179.917 177.584 -0.047 0.000 1.176 166 A CA 2.050 54.081 52.037 -0.010 0.000 0.631 166 A CB -1.041 17.952 19.000 -0.011 0.000 0.814 166 A HN 0.467 nan 8.150 nan 0.000 0.446 167 S N -1.178 114.471 115.700 -0.085 0.000 2.522 167 S HA 0.191 4.656 4.470 -0.007 0.000 0.227 167 S C 0.862 175.394 174.600 -0.113 0.000 0.986 167 S CA 0.036 58.185 58.200 -0.083 0.000 0.929 167 S CB -0.487 62.667 63.200 -0.076 0.000 0.769 167 S HN 0.486 nan 8.310 nan 0.000 0.529 168 M N 2.139 121.623 119.600 -0.194 0.000 2.241 168 M HA 0.349 4.825 4.480 -0.007 0.000 0.335 168 M C -2.354 173.903 176.300 -0.071 0.000 1.122 168 M CA -1.977 53.209 55.300 -0.190 0.000 1.164 168 M CB 0.229 32.634 32.600 -0.325 0.000 1.459 168 M HN -0.025 nan 8.290 nan 0.000 0.461 169 P HA 0.044 nan 4.420 nan 0.000 0.272 169 P C -0.103 177.191 177.300 -0.010 0.000 1.240 169 P CA -0.105 62.995 63.100 -0.000 0.000 0.791 169 P CB 0.493 32.207 31.700 0.024 0.000 0.978 170 E N 0.744 120.943 120.200 -0.001 0.000 2.085 170 E HA -0.228 4.118 4.350 -0.007 0.000 0.194 170 E C 1.379 177.981 176.600 0.004 0.000 0.994 170 E CA 1.522 57.922 56.400 0.000 0.000 0.801 170 E CB -0.217 29.486 29.700 0.004 0.000 0.743 170 E HN 0.616 nan 8.360 nan 0.000 0.453 171 D N 0.424 120.830 120.400 0.009 0.000 2.219 171 D HA -0.189 4.446 4.640 -0.007 0.000 0.205 171 D C 1.527 177.835 176.300 0.014 0.000 0.970 171 D CA 0.968 54.976 54.000 0.014 0.000 0.851 171 D CB -0.305 40.507 40.800 0.019 0.000 0.943 171 D HN 0.215 nan 8.370 nan 0.000 0.488 172 E N 0.127 120.331 120.200 0.008 0.000 2.112 172 E HA -0.030 4.315 4.350 -0.007 0.000 0.190 172 E C 2.266 178.831 176.600 -0.058 0.000 0.979 172 E CA 0.026 56.424 56.400 -0.003 0.000 0.814 172 E CB 0.108 29.819 29.700 0.019 0.000 0.762 172 E HN 0.124 nan 8.360 nan 0.000 0.460 173 R N 0.861 121.325 120.500 -0.060 0.000 2.152 173 R HA -0.126 4.209 4.340 -0.007 0.000 0.232 173 R C 1.504 177.823 176.300 0.032 0.000 1.117 173 R CA 1.066 57.139 56.100 -0.045 0.000 0.981 173 R CB 0.147 30.443 30.300 -0.007 0.000 0.870 173 R HN 0.152 nan 8.270 nan 0.000 0.451 174 E N -0.669 119.546 120.200 0.025 0.000 2.447 174 E HA -0.051 4.294 4.350 -0.007 0.000 0.195 174 E C -0.058 176.574 176.600 0.053 0.000 1.028 174 E CA 0.224 56.649 56.400 0.042 0.000 0.876 174 E CB 0.298 30.013 29.700 0.026 0.000 0.885 174 E HN 0.134 nan 8.360 nan 0.000 0.500 175 N N 0.416 119.146 118.700 0.049 0.000 2.610 175 N HA 0.177 4.913 4.740 -0.007 0.000 0.307 175 N C -1.376 174.201 175.510 0.112 0.000 1.813 175 N CA -0.101 53.002 53.050 0.089 0.000 0.901 175 N CB 0.809 39.324 38.487 0.046 0.000 1.354 175 N HN -0.029 nan 8.380 nan 0.000 0.491 176 A N 0.439 123.284 122.820 0.043 0.000 2.322 176 A HA 0.838 5.153 4.320 -0.007 0.000 0.327 176 A C -0.680 176.734 177.584 -0.283 0.000 1.134 176 A CA -0.569 51.385 52.037 -0.139 0.000 0.831 176 A CB 1.137 19.960 19.000 -0.295 0.000 1.288 176 A HN 0.384 nan 8.150 nan 0.000 0.472 177 M N 1.334 120.567 119.600 -0.611 0.000 2.326 177 M HA 0.603 5.078 4.480 -0.007 0.000 0.306 177 M C -1.894 174.170 176.300 -0.394 0.000 1.054 177 M CA -0.967 53.875 55.300 -0.763 0.000 0.922 177 M CB 1.469 33.195 32.600 -1.456 0.000 1.632 177 M HN 0.588 nan 8.290 nan 0.000 0.436 178 L N 6.693 127.803 121.223 -0.188 0.000 2.255 178 L HA 0.630 4.966 4.340 -0.007 0.000 0.289 178 L C -1.550 175.246 176.870 -0.123 0.000 1.046 178 L CA 0.112 54.896 54.840 -0.092 0.000 0.816 178 L CB 0.304 42.361 42.059 -0.002 0.000 1.197 178 L HN 0.770 nan 8.230 nan 0.000 0.427 179 I N 6.311 126.752 120.570 -0.215 0.000 2.328 179 I HA 0.304 4.470 4.170 -0.007 0.000 0.287 179 I C -0.617 175.405 176.117 -0.158 0.000 1.012 179 I CA -0.720 60.471 61.300 -0.182 0.000 1.195 179 I CB 1.474 39.338 38.000 -0.228 0.000 1.350 179 I HN 0.283 nan 8.210 nan 0.000 0.464 180 V N 5.949 125.764 119.914 -0.165 0.000 2.427 180 V HA 0.522 4.638 4.120 -0.007 0.000 0.286 180 V C 0.244 176.157 176.094 -0.300 0.000 1.034 180 V CA -0.207 61.950 62.300 -0.237 0.000 0.893 180 V CB 1.498 33.167 31.823 -0.257 0.000 0.982 180 V HN 0.902 nan 8.190 nan 0.000 0.452 181 S N 3.272 118.812 115.700 -0.267 0.000 2.685 181 S HA 1.009 5.474 4.470 -0.007 0.000 0.282 181 S C -0.653 173.787 174.600 -0.266 0.000 1.159 181 S CA -0.227 57.785 58.200 -0.313 0.000 0.833 181 S CB 2.409 65.553 63.200 -0.093 0.000 1.151 181 S HN 1.513 nan 8.310 nan 0.000 0.485 182 A N -0.437 122.215 122.820 -0.279 0.000 2.602 182 A HA 0.733 5.048 4.320 -0.007 0.000 0.290 182 A C -0.484 177.211 177.584 0.185 0.000 1.114 182 A CA -0.640 51.291 52.037 -0.177 0.000 0.683 182 A CB 0.756 19.542 19.000 -0.356 0.000 1.281 182 A HN 1.373 nan 8.150 nan 0.000 0.416 183 C N 1.047 120.417 119.300 0.117 0.000 2.634 183 C HA 0.479 4.934 4.460 -0.007 0.000 0.418 183 C C 1.418 176.739 174.990 0.552 0.000 1.373 183 C CA 0.703 59.935 59.018 0.357 0.000 1.756 183 C CB -0.854 27.005 27.740 0.198 0.000 2.589 183 C HN 0.996 nan 8.230 nan 0.000 0.602 184 S N 4.129 120.109 115.700 0.467 0.000 2.585 184 S HA 0.632 5.097 4.470 -0.007 0.000 0.273 184 S C -0.602 174.210 174.600 0.353 0.000 1.339 184 S CA -0.216 58.194 58.200 0.349 0.000 1.028 184 S CB 0.261 63.634 63.200 0.288 0.000 0.906 184 S HN 0.692 nan 8.310 nan 0.000 0.528 185 L N 2.967 124.256 121.223 0.110 0.000 2.409 185 L HA 0.507 4.842 4.340 -0.007 0.000 0.255 185 L C -2.533 173.988 176.870 -0.581 0.000 1.027 185 L CA -2.714 51.976 54.840 -0.249 0.000 0.834 185 L CB 2.446 44.254 42.059 -0.419 0.000 1.426 185 L HN 0.460 nan 8.230 nan 0.000 0.411 186 P HA 0.038 nan 4.420 nan 0.000 0.265 186 P C -0.027 176.978 177.300 -0.492 0.000 1.193 186 P CA 0.091 62.580 63.100 -1.018 0.000 0.765 186 P CB 0.529 31.669 31.700 -0.932 0.000 0.823 187 E N 3.419 123.407 120.200 -0.354 0.000 2.160 187 E HA -0.248 4.098 4.350 -0.007 0.000 0.195 187 E C 1.647 178.123 176.600 -0.207 0.000 0.991 187 E CA 1.084 57.344 56.400 -0.234 0.000 0.810 187 E CB -0.141 29.462 29.700 -0.162 0.000 0.742 187 E HN 0.586 nan 8.360 nan 0.000 0.466 188 K N 1.638 121.903 120.400 -0.225 0.000 2.228 188 K HA -0.212 4.104 4.320 -0.007 0.000 0.205 188 K C 2.228 178.681 176.600 -0.246 0.000 1.045 188 K CA 1.861 58.016 56.287 -0.219 0.000 0.931 188 K CB -1.054 31.330 32.500 -0.194 0.000 0.727 188 K HN 0.357 nan 8.250 nan 0.000 0.458 189 I N 0.860 121.341 120.570 -0.148 0.000 2.502 189 I HA -0.283 3.883 4.170 -0.007 0.000 0.258 189 I C 2.180 178.258 176.117 -0.064 0.000 1.172 189 I CA 1.805 63.095 61.300 -0.016 0.000 1.430 189 I CB -0.607 37.419 38.000 0.043 0.000 1.086 189 I HN 0.199 nan 8.210 nan 0.000 0.440 190 K N 1.542 121.872 120.400 -0.117 0.000 2.211 190 K HA -0.198 4.117 4.320 -0.007 0.000 0.204 190 K C 1.830 178.341 176.600 -0.149 0.000 1.047 190 K CA 1.739 57.973 56.287 -0.088 0.000 0.935 190 K CB -0.460 31.985 32.500 -0.091 0.000 0.728 190 K HN 0.506 nan 8.250 nan 0.000 0.452 191 E N -0.086 119.914 120.200 -0.333 0.000 2.153 191 E HA -0.136 4.209 4.350 -0.007 0.000 0.194 191 E C 0.570 176.928 176.600 -0.404 0.000 0.988 191 E CA 1.003 57.125 56.400 -0.463 0.000 0.811 191 E CB -0.005 29.238 29.700 -0.762 0.000 0.746 191 E HN 0.476 nan 8.360 nan 0.000 0.466 192 F N -0.846 119.114 119.950 0.015 0.000 2.693 192 F HA 0.306 4.829 4.527 -0.008 0.000 0.303 192 F C 1.371 177.200 175.800 0.049 0.000 1.097 192 F CA 0.406 58.426 58.000 0.032 0.000 1.330 192 F CB 0.594 39.619 39.000 0.041 0.000 1.067 192 F HN -0.023 nan 8.300 nan 0.000 0.565 193 G N 0.769 109.656 108.800 0.145 0.000 2.176 193 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.252 193 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.252 193 G C -0.015 174.984 174.900 0.166 0.000 1.024 193 G CA 0.114 45.286 45.100 0.121 0.000 0.755 193 G HN 0.348 nan 8.290 nan 0.000 0.507 194 D N 0.618 121.143 120.400 0.209 0.000 2.520 194 D HA 0.141 4.777 4.640 -0.007 0.000 0.243 194 D C -0.085 176.357 176.300 0.236 0.000 1.160 194 D CA -0.573 53.584 54.000 0.263 0.000 0.877 194 D CB 1.117 42.058 40.800 0.235 0.000 1.150 194 D HN 0.268 nan 8.370 nan 0.000 0.494 195 P HA -0.098 nan 4.420 nan 0.000 0.249 195 P C 1.229 178.677 177.300 0.248 0.000 1.229 195 P CA 0.048 63.282 63.100 0.222 0.000 0.788 195 P CB 0.070 31.886 31.700 0.194 0.000 1.072 196 Y N 3.265 123.663 120.300 0.163 0.000 2.069 196 Y HA -0.191 4.354 4.550 -0.008 0.000 0.278 196 Y C -0.735 175.262 175.900 0.162 0.000 1.175 196 Y CA 2.324 60.502 58.100 0.130 0.000 1.134 196 Y CB -2.020 36.493 38.460 0.088 0.000 0.965 196 Y HN 0.083 nan 8.280 nan 0.000 0.498 197 P HA -0.121 nan 4.420 nan 0.000 0.215 197 P C 1.279 178.705 177.300 0.211 0.000 1.157 197 P CA 2.256 65.531 63.100 0.291 0.000 0.863 197 P CB -0.003 31.846 31.700 0.248 0.000 0.787 198 D N -0.715 119.745 120.400 0.101 0.000 2.117 198 D HA -0.168 4.468 4.640 -0.007 0.000 0.197 198 D C 2.078 178.370 176.300 -0.013 0.000 0.987 198 D CA 1.122 55.151 54.000 0.049 0.000 0.829 198 D CB -0.618 40.204 40.800 0.036 0.000 0.961 198 D HN 0.302 nan 8.370 nan 0.000 0.460 199 Q N -0.284 119.438 119.800 -0.130 0.000 2.124 199 Q HA -0.124 4.211 4.340 -0.007 0.000 0.202 199 Q C 2.204 177.905 176.000 -0.498 0.000 0.977 199 Q CA 0.564 56.102 55.803 -0.442 0.000 0.850 199 Q CB -0.089 28.347 28.738 -0.503 0.000 0.901 199 Q HN 0.199 nan 8.270 nan 0.000 0.429 200 L N -0.103 120.775 121.223 -0.574 0.000 2.093 200 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 200 L C 2.067 178.680 176.870 -0.427 0.000 1.085 200 L CA 1.819 56.191 54.840 -0.779 0.000 0.755 200 L CB -0.484 40.949 42.059 -1.044 0.000 0.904 200 L HN 0.247 nan 8.230 nan 0.000 0.435 201 H N -0.957 117.954 119.070 -0.265 0.000 2.387 201 H HA -0.145 4.406 4.556 -0.008 0.000 0.299 201 H C 2.001 177.304 175.328 -0.041 0.000 1.090 201 H CA 1.563 57.541 56.048 -0.117 0.000 1.332 201 H CB 0.258 29.987 29.762 -0.055 0.000 1.386 201 H HN 0.398 nan 8.280 nan 0.000 0.516 202 E N 0.936 121.183 120.200 0.077 0.000 2.110 202 E HA -0.099 4.247 4.350 -0.007 0.000 0.193 202 E C 2.369 179.057 176.600 0.148 0.000 0.988 202 E CA 1.154 57.635 56.400 0.135 0.000 0.804 202 E CB -0.032 29.796 29.700 0.213 0.000 0.745 202 E HN 0.134 nan 8.360 nan 0.000 0.458 203 S N 0.029 115.799 115.700 0.118 0.000 2.368 203 S HA -0.136 4.329 4.470 -0.007 0.000 0.225 203 S C 1.988 176.569 174.600 -0.031 0.000 1.030 203 S CA 1.070 59.366 58.200 0.160 0.000 0.999 203 S CB -0.513 62.831 63.200 0.240 0.000 0.844 203 S HN 0.511 nan 8.310 nan 0.000 0.459 204 A N 2.184 124.936 122.820 -0.113 0.000 1.877 204 A HA -0.149 4.167 4.320 -0.007 0.000 0.216 204 A C 2.084 179.452 177.584 -0.360 0.000 1.186 204 A CA 1.646 53.560 52.037 -0.205 0.000 0.620 204 A CB -0.563 18.398 19.000 -0.064 0.000 0.822 204 A HN 0.312 nan 8.150 nan 0.000 0.443 205 K N 0.138 120.445 120.400 -0.156 0.000 2.063 205 K HA -0.102 4.214 4.320 -0.007 0.000 0.208 205 K C 1.940 178.427 176.600 -0.187 0.000 1.048 205 K CA 1.654 57.839 56.287 -0.170 0.000 0.928 205 K CB -0.586 31.946 32.500 0.054 0.000 0.713 205 K HN 0.531 nan 8.250 nan 0.000 0.442 206 L N 0.467 121.639 121.223 -0.085 0.000 2.017 206 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 206 L C 2.598 179.401 176.870 -0.111 0.000 1.073 206 L CA 1.165 55.973 54.840 -0.053 0.000 0.745 206 L CB -0.343 41.736 42.059 0.033 0.000 0.894 206 L HN 0.130 nan 8.230 nan 0.000 0.432 207 I N -0.315 120.163 120.570 -0.154 0.000 2.252 207 I HA -0.253 3.913 4.170 -0.007 0.000 0.245 207 I C 2.802 178.769 176.117 -0.251 0.000 1.102 207 I CA 1.111 62.310 61.300 -0.169 0.000 1.385 207 I CB -0.453 37.440 38.000 -0.178 0.000 1.064 207 I HN 0.185 nan 8.210 nan 0.000 0.414 208 A N 0.461 123.033 122.820 -0.413 0.000 1.877 208 A HA -0.273 4.043 4.320 -0.007 0.000 0.216 208 A C 2.336 179.730 177.584 -0.316 0.000 1.186 208 A CA 1.987 53.735 52.037 -0.481 0.000 0.620 208 A CB -0.703 17.729 19.000 -0.946 0.000 0.822 208 A HN 0.526 nan 8.150 nan 0.000 0.443 209 E N -0.372 119.673 120.200 -0.258 0.000 2.077 209 E HA -0.135 4.210 4.350 -0.007 0.000 0.193 209 E C 2.037 178.562 176.600 -0.125 0.000 0.989 209 E CA 1.262 57.572 56.400 -0.150 0.000 0.800 209 E CB -0.509 29.132 29.700 -0.099 0.000 0.746 209 E HN 0.474 nan 8.360 nan 0.000 0.452 210 G N 0.508 109.235 108.800 -0.122 0.000 2.422 210 G HA2 -0.202 3.753 3.960 -0.007 0.000 0.218 210 G HA3 -0.202 3.753 3.960 -0.007 0.000 0.218 210 G C 1.544 176.376 174.900 -0.114 0.000 1.146 210 G CA 0.754 45.797 45.100 -0.094 0.000 0.769 210 G HN 0.406 nan 8.290 nan 0.000 0.547 211 A N -0.309 122.415 122.820 -0.161 0.000 2.238 211 A HA 0.466 4.781 4.320 -0.007 0.000 0.208 211 A C 2.005 179.456 177.584 -0.222 0.000 1.177 211 A CA 1.249 53.169 52.037 -0.195 0.000 0.804 211 A CB -0.463 18.386 19.000 -0.252 0.000 0.823 211 A HN 1.589 nan 8.150 nan 0.000 0.482 212 G N -1.217 107.472 108.800 -0.186 0.000 2.160 212 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.251 212 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.251 212 G C 0.085 174.862 174.900 -0.205 0.000 1.008 212 G CA 0.258 45.262 45.100 -0.161 0.000 0.724 212 G HN 0.802 nan 8.290 nan 0.000 0.514 213 V N 1.749 121.499 119.914 -0.274 0.000 2.368 213 V HA 0.441 4.556 4.120 -0.007 0.000 0.266 213 V C 1.583 177.601 176.094 -0.125 0.000 1.045 213 V CA 0.548 62.672 62.300 -0.294 0.000 0.899 213 V CB 1.215 32.765 31.823 -0.454 0.000 1.006 213 V HN 0.726 nan 8.190 nan 0.000 0.470 214 S N 3.075 118.748 115.700 -0.046 0.000 2.446 214 S HA 0.127 4.592 4.470 -0.007 0.000 0.225 214 S C 0.578 175.243 174.600 0.108 0.000 1.016 214 S CA 0.113 58.335 58.200 0.037 0.000 0.943 214 S CB 0.144 63.356 63.200 0.020 0.000 0.786 214 S HN 0.689 nan 8.310 nan 0.000 0.508 215 E N 1.575 121.817 120.200 0.070 0.000 2.081 215 E HA 0.474 4.820 4.350 -0.007 0.000 0.276 215 E C -1.121 175.507 176.600 0.047 0.000 0.950 215 E CA -0.475 55.942 56.400 0.030 0.000 0.776 215 E CB 1.183 30.878 29.700 -0.008 0.000 1.094 215 E HN 0.691 nan 8.360 nan 0.000 0.402 216 Y N 0.134 120.341 120.300 -0.156 0.000 2.689 216 Y HA 0.767 5.312 4.550 -0.008 0.000 0.333 216 Y C -1.740 174.066 175.900 -0.156 0.000 1.208 216 Y CA -1.258 56.733 58.100 -0.182 0.000 1.055 216 Y CB 0.915 39.275 38.460 -0.167 0.000 1.304 216 Y HN 0.396 nan 8.280 nan 0.000 0.455 217 A N 0.844 123.540 122.820 -0.207 0.000 2.594 217 A HA 0.797 5.112 4.320 -0.007 0.000 0.291 217 A C -2.082 175.394 177.584 -0.180 0.000 1.105 217 A CA -0.812 51.062 52.037 -0.271 0.000 0.694 217 A CB 1.601 20.497 19.000 -0.174 0.000 1.291 217 A HN 0.900 nan 8.150 nan 0.000 0.410 218 V N 0.765 120.527 119.914 -0.254 0.000 2.435 218 V HA 0.771 4.886 4.120 -0.007 0.000 0.290 218 V C 0.721 176.594 176.094 -0.368 0.000 1.030 218 V CA 0.425 62.478 62.300 -0.412 0.000 0.881 218 V CB 1.349 32.706 31.823 -0.777 0.000 0.983 218 V HN 1.406 nan 8.190 nan 0.000 0.445 219 G N 2.711 111.241 108.800 -0.451 0.000 2.733 219 G HA2 0.731 4.687 3.960 -0.007 0.000 0.288 219 G HA3 0.731 4.687 3.960 -0.007 0.000 0.288 219 G C -2.225 172.349 174.900 -0.543 0.000 1.373 219 G CA -0.648 44.267 45.100 -0.308 0.000 0.895 219 G HN 0.559 nan 8.290 nan 0.000 0.479 220 W N -0.650 120.658 121.300 0.014 0.000 2.975 220 W HA 0.678 5.332 4.660 -0.010 0.000 0.342 220 W C 0.091 176.653 176.519 0.072 0.000 1.168 220 W CA -0.594 56.775 57.345 0.039 0.000 1.141 220 W CB 2.022 31.516 29.460 0.056 0.000 1.445 220 W HN 0.821 nan 8.180 nan 0.000 0.560 221 Q N -1.221 118.796 119.800 0.362 0.000 2.707 221 Q HA 0.561 4.896 4.340 -0.007 0.000 0.307 221 Q C -0.346 175.783 176.000 0.215 0.000 0.934 221 Q CA -0.927 55.014 55.803 0.230 0.000 0.753 221 Q CB 1.567 30.419 28.738 0.190 0.000 1.478 221 Q HN 0.390 nan 8.270 nan 0.000 0.458 222 S N -0.441 115.324 115.700 0.109 0.000 3.549 222 S HA -0.255 4.211 4.470 -0.007 0.000 0.366 222 S C -0.056 174.519 174.600 -0.041 0.000 1.012 222 S CA 1.492 59.727 58.200 0.058 0.000 1.141 222 S CB -2.028 61.253 63.200 0.136 0.000 0.910 222 S HN 0.685 nan 8.310 nan 0.000 0.471 223 E N 0.583 120.686 120.200 -0.162 0.000 2.408 223 E HA 0.518 4.863 4.350 -0.007 0.000 0.259 223 E C 1.006 177.097 176.600 -0.849 0.000 1.110 223 E CA -0.277 55.792 56.400 -0.552 0.000 0.929 223 E CB 0.425 29.786 29.700 -0.565 0.000 0.971 223 E HN 0.310 nan 8.360 nan 0.000 0.438 224 G N 0.463 108.247 108.800 -1.692 0.000 2.535 224 G HA2 0.085 4.040 3.960 -0.007 0.000 0.282 224 G HA3 0.085 4.040 3.960 -0.007 0.000 0.282 224 G C -0.688 173.745 174.900 -0.779 0.000 1.350 224 G CA -0.795 43.743 45.100 -0.937 0.000 1.039 224 G HN 0.740 nan 8.290 nan 0.000 0.509 225 N N -0.340 118.222 118.700 -0.231 0.000 2.776 225 N HA 0.355 5.091 4.740 -0.007 0.000 0.245 225 N C -0.569 175.019 175.510 0.131 0.000 1.121 225 N CA -0.404 52.600 53.050 -0.077 0.000 0.852 225 N CB 0.710 39.165 38.487 -0.052 0.000 1.142 225 N HN 0.623 nan 8.380 nan 0.000 0.514 226 T N -0.513 114.230 114.554 0.315 0.000 2.916 226 T HA 0.480 4.826 4.350 -0.007 0.000 0.292 226 T C -1.602 173.247 174.700 0.248 0.000 1.055 226 T CA -1.338 60.948 62.100 0.309 0.000 1.009 226 T CB 1.862 70.962 68.868 0.386 0.000 1.118 226 T HN 0.128 nan 8.240 nan 0.000 0.497 227 P HA 0.000 nan 4.420 nan 0.000 0.218 227 P C -0.156 177.208 177.300 0.106 0.000 1.149 227 P CA 0.747 63.911 63.100 0.106 0.000 0.817 227 P CB -0.095 31.646 31.700 0.068 0.000 0.785 228 D N 2.216 122.671 120.400 0.091 0.000 2.389 228 D HA 0.116 4.751 4.640 -0.007 0.000 0.247 228 D C -1.918 174.415 176.300 0.056 0.000 1.128 228 D CA -1.223 52.790 54.000 0.022 0.000 0.884 228 D CB 0.417 41.175 40.800 -0.069 0.000 1.194 228 D HN 0.221 nan 8.370 nan 0.000 0.441 229 P HA -0.021 nan 4.420 nan 0.000 0.265 229 P C -0.691 176.618 177.300 0.015 0.000 1.193 229 P CA 0.006 63.155 63.100 0.081 0.000 0.765 229 P CB 0.427 32.139 31.700 0.020 0.000 0.823 230 W N 2.257 123.506 121.300 -0.085 0.000 2.497 230 W HA 0.425 5.083 4.660 -0.004 0.000 0.359 230 W C 0.417 176.818 176.519 -0.197 0.000 1.131 230 W CA -0.739 56.522 57.345 -0.139 0.000 1.280 230 W CB 0.407 29.800 29.460 -0.113 0.000 1.319 230 W HN 0.198 nan 8.180 nan 0.000 0.626 231 L N 2.340 123.481 121.223 -0.137 0.000 2.525 231 L HA 0.369 4.705 4.340 -0.007 0.000 0.278 231 L C 0.878 177.570 176.870 -0.297 0.000 1.218 231 L CA 0.616 55.184 54.840 -0.453 0.000 0.878 231 L CB -0.500 40.838 42.059 -1.203 0.000 1.127 231 L HN 0.605 nan 8.230 nan 0.000 0.492 232 G N 3.015 111.756 108.800 -0.098 0.000 2.866 232 G HA2 0.677 4.633 3.960 -0.007 0.000 0.289 232 G HA3 0.677 4.633 3.960 -0.007 0.000 0.289 232 G C -2.888 172.240 174.900 0.380 0.000 1.396 232 G CA -0.722 44.494 45.100 0.194 0.000 0.848 232 G HN 0.420 nan 8.290 nan 0.000 0.515 233 P HA 0.278 nan 4.420 nan 0.000 0.279 233 P C -0.930 176.515 177.300 0.242 0.000 1.252 233 P CA -0.250 62.977 63.100 0.212 0.000 0.811 233 P CB 1.745 33.529 31.700 0.140 0.000 1.035 234 D N -0.002 120.499 120.400 0.169 0.000 2.414 234 D HA 0.014 4.650 4.640 -0.007 0.000 0.242 234 D C 1.562 177.929 176.300 0.111 0.000 1.129 234 D CA -0.463 53.626 54.000 0.149 0.000 0.885 234 D CB 0.829 41.679 40.800 0.083 0.000 1.198 234 D HN 0.151 nan 8.370 nan 0.000 0.437 235 V N 1.221 121.201 119.914 0.109 0.000 2.453 235 V HA -0.322 3.793 4.120 -0.007 0.000 0.252 235 V C 1.802 177.938 176.094 0.069 0.000 1.068 235 V CA 1.664 64.028 62.300 0.106 0.000 1.070 235 V CB -1.111 30.796 31.823 0.140 0.000 0.664 235 V HN 0.644 nan 8.190 nan 0.000 0.461 236 Q N 0.318 120.126 119.800 0.013 0.000 2.046 236 Q HA -0.167 4.169 4.340 -0.007 0.000 0.200 236 Q C 2.212 178.198 176.000 -0.022 0.000 0.975 236 Q CA 1.964 57.742 55.803 -0.042 0.000 0.836 236 Q CB -0.289 28.407 28.738 -0.070 0.000 0.896 236 Q HN 0.705 nan 8.270 nan 0.000 0.428 237 D N 0.489 120.896 120.400 0.012 0.000 2.149 237 D HA -0.119 4.517 4.640 -0.007 0.000 0.201 237 D C 1.934 178.264 176.300 0.050 0.000 0.972 237 D CA 0.581 54.597 54.000 0.028 0.000 0.835 237 D CB -0.065 40.758 40.800 0.040 0.000 0.966 237 D HN 0.097 nan 8.370 nan 0.000 0.476 238 L N 1.277 122.538 121.223 0.064 0.000 2.012 238 L HA -0.151 4.185 4.340 -0.007 0.000 0.210 238 L C 2.200 179.133 176.870 0.104 0.000 1.073 238 L CA 1.799 56.689 54.840 0.084 0.000 0.748 238 L CB -1.042 41.064 42.059 0.079 0.000 0.891 238 L HN -0.080 nan 8.230 nan 0.000 0.431 239 T N -0.416 114.162 114.554 0.039 0.000 2.652 239 T HA -0.244 4.101 4.350 -0.007 0.000 0.267 239 T C 2.027 176.713 174.700 -0.024 0.000 1.039 239 T CA 1.831 63.860 62.100 -0.119 0.000 1.153 239 T CB -0.277 68.381 68.868 -0.350 0.000 0.863 239 T HN 0.343 nan 8.240 nan 0.000 0.428 240 R N 0.625 121.123 120.500 -0.003 0.000 2.096 240 R HA -0.132 4.204 4.340 -0.007 0.000 0.235 240 R C 2.260 178.678 176.300 0.196 0.000 1.127 240 R CA 1.857 58.015 56.100 0.097 0.000 0.968 240 R CB -0.331 29.991 30.300 0.037 0.000 0.861 240 R HN 0.346 nan 8.270 nan 0.000 0.440 241 D N 0.166 120.653 120.400 0.146 0.000 2.084 241 D HA -0.157 4.479 4.640 -0.007 0.000 0.194 241 D C 1.996 178.413 176.300 0.193 0.000 0.990 241 D CA 1.277 55.361 54.000 0.140 0.000 0.826 241 D CB -0.070 40.792 40.800 0.103 0.000 0.971 241 D HN 0.239 nan 8.370 nan 0.000 0.453 242 L N -0.532 120.857 121.223 0.277 0.000 2.042 242 L HA -0.129 4.207 4.340 -0.007 0.000 0.210 242 L C 2.338 179.494 176.870 0.476 0.000 1.076 242 L CA 0.979 56.056 54.840 0.396 0.000 0.749 242 L CB -0.550 41.800 42.059 0.484 0.000 0.893 242 L HN 0.130 nan 8.230 nan 0.000 0.432 243 F N 1.186 121.388 119.950 0.421 0.000 2.113 243 F HA -0.201 4.321 4.527 -0.009 0.000 0.297 243 F C 2.365 178.243 175.800 0.130 0.000 1.103 243 F CA 1.661 59.866 58.000 0.342 0.000 1.248 243 F CB -0.198 38.998 39.000 0.327 0.000 0.999 243 F HN 0.041 nan 8.300 nan 0.000 0.475 244 E N -0.240 119.963 120.200 0.004 0.000 2.204 244 E HA -0.269 4.077 4.350 -0.007 0.000 0.195 244 E C 2.047 178.547 176.600 -0.167 0.000 0.990 244 E CA 1.411 57.730 56.400 -0.135 0.000 0.821 244 E CB -0.260 29.459 29.700 0.032 0.000 0.750 244 E HN 0.731 nan 8.360 nan 0.000 0.477 245 Q N 0.030 119.774 119.800 -0.093 0.000 2.339 245 Q HA 0.059 4.394 4.340 -0.007 0.000 0.205 245 Q C 1.375 177.271 176.000 -0.173 0.000 0.925 245 Q CA 0.695 56.442 55.803 -0.093 0.000 0.898 245 Q CB 0.373 29.103 28.738 -0.013 0.000 1.013 245 Q HN -0.017 nan 8.270 nan 0.000 0.504 246 K N -0.476 119.758 120.400 -0.276 0.000 2.554 246 K HA 0.197 4.512 4.320 -0.007 0.000 0.211 246 K C 0.176 176.409 176.600 -0.611 0.000 1.226 246 K CA 0.318 56.330 56.287 -0.460 0.000 1.025 246 K CB 1.629 33.768 32.500 -0.602 0.000 1.021 246 K HN 0.303 nan 8.250 nan 0.000 0.600 247 G N 2.368 110.820 108.800 -0.579 0.000 2.305 247 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.287 247 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.287 247 G C -0.242 174.588 174.900 -0.117 0.000 1.036 247 G CA 0.119 44.909 45.100 -0.516 0.000 0.887 247 G HN 0.218 nan 8.290 nan 0.000 0.505 248 Y N -0.539 119.840 120.300 0.132 0.000 2.805 248 Y HA 0.155 4.699 4.550 -0.009 0.000 0.337 248 Y C 1.923 177.910 175.900 0.145 0.000 1.252 248 Y CA 0.991 59.084 58.100 -0.012 0.000 1.515 248 Y CB 0.488 38.691 38.460 -0.427 0.000 1.305 248 Y HN 0.394 nan 8.280 nan 0.000 0.600 249 Q N 1.607 121.519 119.800 0.188 0.000 2.408 249 Q HA 0.389 4.724 4.340 -0.007 0.000 0.205 249 Q C -0.179 175.916 176.000 0.159 0.000 0.919 249 Q CA 0.446 56.357 55.803 0.179 0.000 0.932 249 Q CB 0.535 29.342 28.738 0.115 0.000 1.058 249 Q HN 0.655 nan 8.270 nan 0.000 0.517 250 A N 0.438 123.304 122.820 0.076 0.000 2.517 250 A HA 0.638 4.954 4.320 -0.007 0.000 0.297 250 A C -1.728 175.804 177.584 -0.087 0.000 1.050 250 A CA -0.591 51.518 52.037 0.120 0.000 0.694 250 A CB 0.907 20.005 19.000 0.163 0.000 1.277 250 A HN 0.115 nan 8.150 nan 0.000 0.400 251 F N 1.285 121.244 119.950 0.014 0.000 2.482 251 F HA 0.569 5.094 4.527 -0.003 0.000 0.331 251 F C 0.063 175.715 175.800 -0.246 0.000 1.115 251 F CA -0.690 57.198 58.000 -0.186 0.000 0.955 251 F CB 2.436 41.289 39.000 -0.244 0.000 1.136 251 F HN 0.298 nan 8.300 nan 0.000 0.452 252 V N 4.308 124.100 119.914 -0.202 0.000 2.347 252 V HA 0.296 4.412 4.120 -0.007 0.000 0.280 252 V C -0.972 174.950 176.094 -0.287 0.000 1.021 252 V CA -0.970 61.250 62.300 -0.133 0.000 0.847 252 V CB 0.630 32.440 31.823 -0.022 0.000 0.990 252 V HN 0.496 nan 8.190 nan 0.000 0.444 253 Y N 3.399 123.645 120.300 -0.090 0.000 2.335 253 Y HA 0.550 5.095 4.550 -0.008 0.000 0.339 253 Y C 0.170 176.010 175.900 -0.100 0.000 0.987 253 Y CA -0.794 57.258 58.100 -0.080 0.000 1.140 253 Y CB 1.773 40.191 38.460 -0.071 0.000 1.173 253 Y HN 0.344 nan 8.280 nan 0.000 0.486 254 V N 6.478 126.344 119.914 -0.080 0.000 2.266 254 V HA 0.270 4.385 4.120 -0.007 0.000 0.271 254 V C -2.382 173.505 176.094 -0.346 0.000 1.032 254 V CA -1.938 60.137 62.300 -0.376 0.000 0.806 254 V CB 1.291 32.770 31.823 -0.575 0.000 1.052 254 V HN 0.572 nan 8.190 nan 0.000 0.449 255 P HA 0.092 nan 4.420 nan 0.000 0.226 255 P C 1.176 178.510 177.300 0.057 0.000 1.783 255 P CA 0.300 63.464 63.100 0.107 0.000 0.980 255 P CB 0.751 32.662 31.700 0.352 0.000 1.967 256 V N 1.949 121.706 119.914 -0.262 0.000 2.527 256 V HA -0.240 3.876 4.120 -0.007 0.000 0.255 256 V C 2.126 178.333 176.094 0.187 0.000 1.081 256 V CA 2.813 65.009 62.300 -0.172 0.000 1.092 256 V CB -1.098 30.555 31.823 -0.284 0.000 0.673 256 V HN 0.447 nan 8.190 nan 0.000 0.470 257 G N -1.439 107.393 108.800 0.054 0.000 2.471 257 G HA2 -0.076 3.880 3.960 -0.007 0.000 0.219 257 G HA3 -0.076 3.880 3.960 -0.007 0.000 0.219 257 G C 0.378 175.138 174.900 -0.234 0.000 1.125 257 G CA 0.192 45.254 45.100 -0.063 0.000 0.775 257 G HN 0.512 nan 8.290 nan 0.000 0.548 258 F N -1.004 119.090 119.950 0.240 0.000 2.432 258 F HA 0.450 4.973 4.527 -0.007 0.000 0.329 258 F C 0.895 176.853 175.800 0.263 0.000 1.076 258 F CA -1.070 57.071 58.000 0.235 0.000 1.018 258 F CB 2.107 41.220 39.000 0.189 0.000 1.201 258 F HN -0.114 nan 8.300 nan 0.000 0.489 259 V N -1.371 118.765 119.914 0.369 0.000 3.477 259 V HA 0.783 4.899 4.120 -0.007 0.000 0.297 259 V C 0.140 176.217 176.094 -0.028 0.000 1.433 259 V CA 0.302 62.694 62.300 0.153 0.000 1.052 259 V CB -0.312 31.648 31.823 0.227 0.000 0.895 259 V HN 0.776 nan 8.190 nan 0.000 0.438 260 A N -0.381 122.428 122.820 -0.019 0.000 2.593 260 A HA 0.723 5.038 4.320 -0.007 0.000 0.290 260 A C -1.370 176.047 177.584 -0.279 0.000 1.126 260 A CA -0.412 51.484 52.037 -0.236 0.000 0.695 260 A CB 1.121 19.855 19.000 -0.444 0.000 1.290 260 A HN 0.092 nan 8.150 nan 0.000 0.414 261 D N 2.180 122.449 120.400 -0.220 0.000 2.662 261 D HA 0.283 4.918 4.640 -0.007 0.000 0.228 261 D C 0.057 176.346 176.300 -0.018 0.000 1.093 261 D CA 0.783 54.737 54.000 -0.076 0.000 1.075 261 D CB -0.528 40.275 40.800 0.004 0.000 1.122 261 D HN 0.394 nan 8.370 nan 0.000 0.475 262 H N 0.104 119.207 119.070 0.055 0.000 2.669 262 H HA 0.166 4.717 4.556 -0.008 0.000 0.318 262 H C 1.209 176.530 175.328 -0.011 0.000 1.429 262 H CA -0.934 55.148 56.048 0.056 0.000 1.460 262 H CB 0.484 30.303 29.762 0.095 0.000 1.784 262 H HN 0.031 nan 8.280 nan 0.000 0.750 263 L N 0.915 122.224 121.223 0.143 0.000 2.081 263 L HA -0.175 4.160 4.340 -0.007 0.000 0.212 263 L C 1.644 178.484 176.870 -0.049 0.000 1.080 263 L CA 1.743 56.558 54.840 -0.042 0.000 0.754 263 L CB -0.454 41.493 42.059 -0.186 0.000 0.893 263 L HN 0.522 nan 8.230 nan 0.000 0.433 264 E N -1.328 118.799 120.200 -0.121 0.000 2.204 264 E HA -0.140 4.206 4.350 -0.007 0.000 0.195 264 E C 2.043 178.417 176.600 -0.376 0.000 0.990 264 E CA 1.268 57.480 56.400 -0.312 0.000 0.821 264 E CB -0.097 29.189 29.700 -0.689 0.000 0.750 264 E HN 0.418 nan 8.360 nan 0.000 0.477 265 V N -0.294 119.445 119.914 -0.292 0.000 2.690 265 V HA -0.023 4.093 4.120 -0.007 0.000 0.240 265 V C 2.003 178.073 176.094 -0.040 0.000 1.078 265 V CA 0.529 62.729 62.300 -0.167 0.000 1.102 265 V CB -0.271 31.493 31.823 -0.098 0.000 0.800 265 V HN 0.188 nan 8.190 nan 0.000 0.479 266 L N -1.234 119.990 121.223 0.000 0.000 2.131 266 L HA -0.191 4.144 4.340 -0.007 0.000 0.210 266 L C 2.353 179.261 176.870 0.063 0.000 1.092 266 L CA 2.077 56.942 54.840 0.042 0.000 0.759 266 L CB -0.437 41.657 42.059 0.058 0.000 0.903 266 L HN 0.417 nan 8.230 nan 0.000 0.435 267 Y N 0.168 120.419 120.300 -0.083 0.000 2.333 267 Y HA -0.044 4.500 4.550 -0.009 0.000 0.287 267 Y C 2.294 178.175 175.900 -0.031 0.000 1.149 267 Y CA 0.693 58.762 58.100 -0.050 0.000 1.193 267 Y CB 0.055 38.443 38.460 -0.119 0.000 1.175 267 Y HN 0.039 nan 8.280 nan 0.000 0.518 268 D N 0.032 120.450 120.400 0.030 0.000 2.265 268 D HA -0.163 4.473 4.640 -0.007 0.000 0.208 268 D C 1.123 177.323 176.300 -0.168 0.000 0.977 268 D CA 1.148 55.108 54.000 -0.067 0.000 0.871 268 D CB 0.050 40.830 40.800 -0.033 0.000 0.925 268 D HN 0.434 nan 8.370 nan 0.000 0.485 269 N N 0.046 118.649 118.700 -0.162 0.000 2.638 269 N HA -0.055 4.681 4.740 -0.007 0.000 0.220 269 N C 1.091 176.447 175.510 -0.256 0.000 1.031 269 N CA 0.292 53.229 53.050 -0.189 0.000 1.062 269 N CB -0.195 38.261 38.487 -0.052 0.000 1.406 269 N HN -0.067 nan 8.380 nan 0.000 0.495 270 D N 0.107 120.426 120.400 -0.134 0.000 2.265 270 D HA -0.143 4.493 4.640 -0.007 0.000 0.208 270 D C 1.288 177.328 176.300 -0.433 0.000 0.977 270 D CA 0.967 54.811 54.000 -0.260 0.000 0.871 270 D CB 0.062 40.840 40.800 -0.036 0.000 0.925 270 D HN 0.364 nan 8.370 nan 0.000 0.485 271 Y N 0.644 120.626 120.300 -0.530 0.000 2.583 271 Y HA 0.158 4.701 4.550 -0.012 0.000 0.270 271 Y C 1.928 177.469 175.900 -0.597 0.000 1.113 271 Y CA 0.664 58.391 58.100 -0.622 0.000 1.307 271 Y CB -0.010 37.884 38.460 -0.944 0.000 1.369 271 Y HN -0.204 nan 8.280 nan 0.000 0.506 272 E N -0.321 119.356 120.200 -0.873 0.000 2.058 272 E HA -0.233 4.112 4.350 -0.007 0.000 0.194 272 E C 2.187 178.427 176.600 -0.600 0.000 0.997 272 E CA 1.808 57.757 56.400 -0.752 0.000 0.801 272 E CB -0.431 29.026 29.700 -0.404 0.000 0.746 272 E HN 0.454 nan 8.360 nan 0.000 0.450 273 C N 0.835 119.808 119.300 -0.545 0.000 2.450 273 C HA -0.035 4.420 4.460 -0.007 0.000 0.279 273 C C 2.539 177.211 174.990 -0.531 0.000 1.335 273 C CA 0.472 59.183 59.018 -0.513 0.000 1.749 273 C CB -0.523 26.756 27.740 -0.768 0.000 1.963 273 C HN 0.326 nan 8.230 nan 0.000 0.501 274 K N 1.588 121.509 120.400 -0.798 0.000 2.097 274 K HA -0.071 4.245 4.320 -0.007 0.000 0.205 274 K C 1.744 178.025 176.600 -0.531 0.000 1.050 274 K CA 1.486 57.282 56.287 -0.817 0.000 0.938 274 K CB -0.661 31.247 32.500 -0.987 0.000 0.718 274 K HN 0.277 nan 8.250 nan 0.000 0.442 275 V N 0.159 119.707 119.914 -0.611 0.000 2.287 275 V HA -0.248 3.867 4.120 -0.007 0.000 0.248 275 V C 2.264 178.148 176.094 -0.350 0.000 1.053 275 V CA 1.874 63.875 62.300 -0.499 0.000 1.027 275 V CB -0.327 31.115 31.823 -0.635 0.000 0.646 275 V HN 0.181 nan 8.190 nan 0.000 0.447 276 V N 0.640 120.345 119.914 -0.347 0.000 2.307 276 V HA -0.231 3.885 4.120 -0.007 0.000 0.245 276 V C 2.783 178.707 176.094 -0.284 0.000 1.045 276 V CA 2.409 64.541 62.300 -0.280 0.000 1.024 276 V CB -1.336 30.330 31.823 -0.262 0.000 0.651 276 V HN 0.819 nan 8.190 nan 0.000 0.449 277 T N -1.967 112.430 114.554 -0.262 0.000 2.788 277 T HA -0.243 4.102 4.350 -0.007 0.000 0.268 277 T C 1.574 176.163 174.700 -0.185 0.000 1.044 277 T CA 1.764 63.744 62.100 -0.201 0.000 1.139 277 T CB -0.495 68.374 68.868 0.002 0.000 0.867 277 T HN 0.367 nan 8.240 nan 0.000 0.454 278 D N 1.378 121.664 120.400 -0.192 0.000 2.117 278 D HA -0.045 4.591 4.640 -0.007 0.000 0.197 278 D C 1.950 178.154 176.300 -0.160 0.000 0.987 278 D CA 1.194 55.097 54.000 -0.162 0.000 0.829 278 D CB -0.673 40.023 40.800 -0.173 0.000 0.961 278 D HN 0.460 nan 8.370 nan 0.000 0.460 279 D N 0.013 120.302 120.400 -0.185 0.000 2.117 279 D HA -0.115 4.520 4.640 -0.007 0.000 0.197 279 D C 2.017 178.208 176.300 -0.182 0.000 0.987 279 D CA 0.892 54.796 54.000 -0.160 0.000 0.829 279 D CB -0.087 40.618 40.800 -0.157 0.000 0.961 279 D HN 0.416 nan 8.370 nan 0.000 0.460 280 I N -4.381 116.010 120.570 -0.298 0.000 3.419 280 I HA 0.331 4.497 4.170 -0.007 0.000 0.286 280 I C 1.465 177.336 176.117 -0.411 0.000 1.268 280 I CA 0.644 61.640 61.300 -0.506 0.000 1.414 280 I CB -0.080 37.258 38.000 -1.103 0.000 1.074 280 I HN 0.125 nan 8.210 nan 0.000 0.457 281 G N 1.512 110.173 108.800 -0.232 0.000 2.132 281 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.234 281 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.234 281 G C 0.256 175.118 174.900 -0.062 0.000 0.989 281 G CA 0.047 45.080 45.100 -0.112 0.000 0.676 281 G HN 0.919 nan 8.290 nan 0.000 0.522 282 A N -0.338 122.437 122.820 -0.075 0.000 2.256 282 A HA 0.879 5.194 4.320 -0.007 0.000 0.318 282 A C 0.705 178.331 177.584 0.072 0.000 1.103 282 A CA 0.480 52.562 52.037 0.075 0.000 0.860 282 A CB 0.948 20.104 19.000 0.259 0.000 1.182 282 A HN 0.955 nan 8.150 nan 0.000 0.501 283 S N -0.388 115.369 115.700 0.094 0.000 2.562 283 S HA 0.417 4.882 4.470 -0.007 0.000 0.275 283 S C -0.920 173.645 174.600 -0.058 0.000 1.281 283 S CA 0.012 58.184 58.200 -0.047 0.000 1.045 283 S CB 0.417 63.568 63.200 -0.082 0.000 0.962 283 S HN 0.515 nan 8.310 nan 0.000 0.503 284 Y N 3.028 123.130 120.300 -0.331 0.000 2.330 284 Y HA 0.550 5.097 4.550 -0.005 0.000 0.336 284 Y C -1.510 174.126 175.900 -0.441 0.000 1.036 284 Y CA -0.713 57.276 58.100 -0.186 0.000 1.125 284 Y CB 0.550 38.929 38.460 -0.136 0.000 1.194 284 Y HN 0.591 nan 8.280 nan 0.000 0.469 285 Y N 5.340 125.371 120.300 -0.449 0.000 2.457 285 Y HA 0.571 5.118 4.550 -0.005 0.000 0.343 285 Y C -0.552 175.085 175.900 -0.438 0.000 0.994 285 Y CA -1.225 56.681 58.100 -0.322 0.000 1.031 285 Y CB 1.756 40.115 38.460 -0.168 0.000 1.246 285 Y HN 0.467 nan 8.280 nan 0.000 0.449 286 R N 3.994 124.438 120.500 -0.092 0.000 2.713 286 R HA 0.413 4.749 4.340 -0.007 0.000 0.282 286 R C -3.283 173.118 176.300 0.168 0.000 1.472 286 R CA -1.937 54.176 56.100 0.022 0.000 1.060 286 R CB 1.220 31.525 30.300 0.008 0.000 1.237 286 R HN 0.475 nan 8.270 nan 0.000 0.484 287 P HA -0.036 nan 4.420 nan 0.000 0.269 287 P C -0.464 177.005 177.300 0.282 0.000 1.211 287 P CA -0.113 63.145 63.100 0.264 0.000 0.781 287 P CB 0.573 32.499 31.700 0.378 0.000 0.877 288 E N 1.873 122.162 120.200 0.148 0.000 2.529 288 E HA -0.019 4.326 4.350 -0.007 0.000 0.259 288 E C -0.151 176.524 176.600 0.125 0.000 0.966 288 E CA 0.385 56.854 56.400 0.115 0.000 0.937 288 E CB 0.071 29.805 29.700 0.056 0.000 0.923 288 E HN 0.176 nan 8.360 nan 0.000 0.468 289 M N 6.170 125.857 119.600 0.145 0.000 2.228 289 M HA 0.141 4.616 4.480 -0.007 0.000 0.326 289 M C -1.576 174.649 176.300 -0.126 0.000 1.122 289 M CA -2.344 53.029 55.300 0.122 0.000 1.161 289 M CB -0.237 32.438 32.600 0.125 0.000 1.437 289 M HN 0.360 nan 8.290 nan 0.000 0.465 290 P HA -0.174 nan 4.420 nan 0.000 0.214 290 P C 0.251 177.213 177.300 -0.564 0.000 1.163 290 P CA 1.190 63.699 63.100 -0.985 0.000 0.889 290 P CB 0.160 30.773 31.700 -1.812 0.000 0.790 291 N N -1.905 116.545 118.700 -0.417 0.000 1.188 291 N HA -0.264 4.472 4.740 -0.007 0.000 0.128 291 N C 0.675 176.171 175.510 -0.023 0.000 0.759 291 N CA 1.922 54.876 53.050 -0.160 0.000 0.905 291 N CB -1.824 36.618 38.487 -0.076 0.000 1.156 291 N HN 0.209 nan 8.380 nan 0.000 0.553 292 A N 0.982 123.822 122.820 0.034 0.000 2.574 292 A HA 0.186 4.501 4.320 -0.007 0.000 0.283 292 A C 0.209 177.832 177.584 0.064 0.000 1.270 292 A CA -0.125 51.969 52.037 0.095 0.000 0.945 292 A CB 0.070 19.114 19.000 0.072 0.000 1.127 292 A HN 0.325 nan 8.150 nan 0.000 0.522 293 K N 0.844 121.271 120.400 0.045 0.000 2.401 293 K HA 0.141 4.456 4.320 -0.007 0.000 0.278 293 K C -1.820 174.798 176.600 0.030 0.000 1.018 293 K CA -1.433 54.876 56.287 0.036 0.000 0.981 293 K CB 0.675 33.203 32.500 0.046 0.000 0.933 293 K HN -0.039 nan 8.250 nan 0.000 0.477 294 P HA -0.292 nan 4.420 nan 0.000 0.218 294 P C 1.074 178.326 177.300 -0.081 0.000 1.154 294 P CA 1.478 64.524 63.100 -0.090 0.000 0.872 294 P CB 0.212 31.869 31.700 -0.071 0.000 0.790 295 E N -1.921 118.291 120.200 0.021 0.000 2.077 295 E HA -0.214 4.131 4.350 -0.007 0.000 0.193 295 E C 1.842 178.491 176.600 0.082 0.000 0.989 295 E CA 0.814 57.259 56.400 0.075 0.000 0.800 295 E CB -0.524 29.289 29.700 0.188 0.000 0.746 295 E HN 0.095 nan 8.360 nan 0.000 0.452 296 F N 1.515 121.382 119.950 -0.139 0.000 2.113 296 F HA -0.178 4.345 4.527 -0.007 0.000 0.297 296 F C 1.993 177.700 175.800 -0.156 0.000 1.103 296 F CA 1.075 58.953 58.000 -0.202 0.000 1.248 296 F CB -0.285 38.526 39.000 -0.316 0.000 0.999 296 F HN 0.051 nan 8.300 nan 0.000 0.475 297 I N 0.578 121.026 120.570 -0.204 0.000 2.194 297 I HA -0.313 3.852 4.170 -0.007 0.000 0.246 297 I C 2.173 178.134 176.117 -0.261 0.000 1.093 297 I CA 1.949 63.064 61.300 -0.308 0.000 1.355 297 I CB -1.572 36.291 38.000 -0.228 0.000 1.046 297 I HN 0.214 nan 8.210 nan 0.000 0.413 298 D N 0.647 120.922 120.400 -0.209 0.000 2.117 298 D HA -0.099 4.536 4.640 -0.007 0.000 0.198 298 D C 2.220 178.483 176.300 -0.062 0.000 0.982 298 D CA 1.424 55.414 54.000 -0.017 0.000 0.828 298 D CB 0.176 40.986 40.800 0.017 0.000 0.967 298 D HN 0.271 nan 8.370 nan 0.000 0.464 299 A N 0.214 122.959 122.820 -0.125 0.000 1.883 299 A HA -0.126 4.189 4.320 -0.007 0.000 0.217 299 A C 2.394 179.792 177.584 -0.311 0.000 1.186 299 A CA 1.162 53.127 52.037 -0.120 0.000 0.624 299 A CB -0.896 18.105 19.000 0.001 0.000 0.822 299 A HN 0.357 nan 8.150 nan 0.000 0.444 300 L N -0.913 119.963 121.223 -0.578 0.000 2.083 300 L HA -0.194 4.141 4.340 -0.007 0.000 0.209 300 L C 3.113 179.716 176.870 -0.445 0.000 1.083 300 L CA 0.995 55.404 54.840 -0.719 0.000 0.752 300 L CB -0.659 40.853 42.059 -0.911 0.000 0.899 300 L HN 0.469 nan 8.230 nan 0.000 0.433 301 A N -0.124 122.522 122.820 -0.290 0.000 1.908 301 A HA -0.209 4.106 4.320 -0.007 0.000 0.218 301 A C 2.361 179.832 177.584 -0.187 0.000 1.181 301 A CA 2.406 54.315 52.037 -0.213 0.000 0.627 301 A CB -0.923 18.038 19.000 -0.065 0.000 0.818 301 A HN 0.384 nan 8.150 nan 0.000 0.445 302 T N -0.315 114.156 114.554 -0.138 0.000 2.746 302 T HA -0.114 4.231 4.350 -0.007 0.000 0.267 302 T C 1.871 176.508 174.700 -0.105 0.000 1.039 302 T CA 1.471 63.517 62.100 -0.091 0.000 1.142 302 T CB -0.460 68.381 68.868 -0.044 0.000 0.866 302 T HN 0.156 nan 8.240 nan 0.000 0.444 303 V N 1.289 121.103 119.914 -0.167 0.000 2.287 303 V HA -0.177 3.939 4.120 -0.007 0.000 0.248 303 V C 2.674 178.684 176.094 -0.139 0.000 1.053 303 V CA 1.508 63.712 62.300 -0.159 0.000 1.027 303 V CB -0.743 30.886 31.823 -0.325 0.000 0.646 303 V HN 0.323 nan 8.190 nan 0.000 0.447 304 V N -0.336 119.458 119.914 -0.201 0.000 2.295 304 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 304 V C 2.293 178.341 176.094 -0.077 0.000 1.049 304 V CA 1.992 64.195 62.300 -0.163 0.000 1.024 304 V CB -0.558 31.095 31.823 -0.284 0.000 0.648 304 V HN 0.439 nan 8.190 nan 0.000 0.447 305 L N -0.593 120.584 121.223 -0.078 0.000 2.046 305 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 305 L C 2.612 179.483 176.870 0.003 0.000 1.077 305 L CA 1.682 56.517 54.840 -0.009 0.000 0.747 305 L CB -0.642 41.406 42.059 -0.018 0.000 0.896 305 L HN 0.304 nan 8.230 nan 0.000 0.432 306 K N 0.182 120.574 120.400 -0.013 0.000 2.057 306 K HA -0.231 4.084 4.320 -0.007 0.000 0.207 306 K C 2.147 178.754 176.600 0.013 0.000 1.049 306 K CA 1.257 57.545 56.287 0.002 0.000 0.931 306 K CB -0.092 32.408 32.500 0.000 0.000 0.714 306 K HN -0.038 nan 8.250 nan 0.000 0.440 307 K N 1.431 121.837 120.400 0.011 0.000 2.152 307 K HA -0.081 4.234 4.320 -0.007 0.000 0.206 307 K C 1.413 178.034 176.600 0.034 0.000 1.048 307 K CA 1.195 57.498 56.287 0.026 0.000 0.933 307 K CB -0.017 32.499 32.500 0.026 0.000 0.721 307 K HN 0.098 nan 8.250 nan 0.000 0.447 308 L N -1.017 120.230 121.223 0.041 0.000 2.611 308 L HA 0.237 4.573 4.340 -0.007 0.000 0.229 308 L C 0.926 177.817 176.870 0.036 0.000 1.137 308 L CA 0.271 55.141 54.840 0.050 0.000 0.901 308 L CB -0.116 41.995 42.059 0.085 0.000 1.098 308 L HN 0.470 nan 8.230 nan 0.000 0.456 309 G N 1.061 109.877 108.800 0.027 0.000 2.160 309 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.251 309 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.251 309 G C 0.285 175.196 174.900 0.019 0.000 1.008 309 G CA 0.248 45.360 45.100 0.020 0.000 0.724 309 G HN 0.415 nan 8.290 nan 0.000 0.514 310 R N 0.000 120.514 120.500 0.024 0.000 2.786 310 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 310 R CA 0.000 56.113 56.100 0.022 0.000 0.921 310 R CB 0.000 30.323 30.300 0.037 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535