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 1doz_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 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 R N 1.991 122.461 120.500 -0.051 0.000 2.539 3 R HA 0.491 4.826 4.340 -0.008 0.000 0.275 3 R C -0.181 176.068 176.300 -0.085 0.000 1.077 3 R CA -0.342 55.714 56.100 -0.073 0.000 1.097 3 R CB 0.618 30.868 30.300 -0.084 0.000 1.018 3 R HN 0.366 nan 8.270 nan 0.000 0.483 4 K N 2.153 122.487 120.400 -0.110 0.000 2.205 4 K HA 0.094 4.410 4.320 -0.008 0.000 0.279 4 K C -0.550 175.952 176.600 -0.162 0.000 1.027 4 K CA -0.578 55.639 56.287 -0.116 0.000 0.932 4 K CB 0.936 33.365 32.500 -0.118 0.000 1.032 4 K HN 0.208 nan 8.250 nan 0.000 0.466 5 K N 4.390 124.713 120.400 -0.129 0.000 2.172 5 K HA 0.294 4.609 4.320 -0.008 0.000 0.276 5 K C -0.963 175.551 176.600 -0.142 0.000 1.013 5 K CA 0.019 56.226 56.287 -0.133 0.000 0.913 5 K CB 0.859 33.318 32.500 -0.069 0.000 1.055 5 K HN 0.633 nan 8.250 nan 0.000 0.461 6 M N 2.432 121.925 119.600 -0.179 0.000 2.501 6 M HA 0.389 4.865 4.480 -0.008 0.000 0.293 6 M C -0.199 176.147 176.300 0.076 0.000 1.192 6 M CA -1.081 54.162 55.300 -0.094 0.000 0.886 6 M CB 2.451 34.936 32.600 -0.191 0.000 1.710 6 M HN 0.832 nan 8.290 nan 0.000 0.457 7 G N 1.570 110.442 108.800 0.120 0.000 2.395 7 G HA2 0.553 4.509 3.960 -0.008 0.000 0.283 7 G HA3 0.553 4.509 3.960 -0.008 0.000 0.283 7 G C -1.563 173.503 174.900 0.277 0.000 1.178 7 G CA -0.377 44.850 45.100 0.212 0.000 0.837 7 G HN 0.551 nan 8.290 nan 0.000 0.518 8 L N 3.087 124.511 121.223 0.335 0.000 2.324 8 L HA 0.502 4.838 4.340 -0.008 0.000 0.274 8 L C -0.740 176.251 176.870 0.202 0.000 1.012 8 L CA -1.015 53.959 54.840 0.222 0.000 0.859 8 L CB 1.365 43.500 42.059 0.128 0.000 1.224 8 L HN 0.351 nan 8.230 nan 0.000 0.429 9 L N 6.657 127.968 121.223 0.147 0.000 2.268 9 L HA 0.468 4.803 4.340 -0.008 0.000 0.289 9 L C -0.837 176.100 176.870 0.112 0.000 1.064 9 L CA 0.045 54.969 54.840 0.140 0.000 0.824 9 L CB 1.013 43.129 42.059 0.095 0.000 1.202 9 L HN 0.386 nan 8.230 nan 0.000 0.433 10 V N 6.871 126.853 119.914 0.115 0.000 2.364 10 V HA 0.416 4.532 4.120 -0.008 0.000 0.272 10 V C 0.460 176.628 176.094 0.122 0.000 1.036 10 V CA -0.319 62.040 62.300 0.098 0.000 0.880 10 V CB 1.025 32.893 31.823 0.075 0.000 0.991 10 V HN 0.752 nan 8.190 nan 0.000 0.460 11 M N 3.999 123.692 119.600 0.155 0.000 2.472 11 M HA 0.861 5.336 4.480 -0.008 0.000 0.331 11 M C -0.143 176.290 176.300 0.223 0.000 1.170 11 M CA -0.365 55.026 55.300 0.152 0.000 1.009 11 M CB 2.215 34.920 32.600 0.175 0.000 1.672 11 M HN 0.738 nan 8.290 nan 0.000 0.453 12 A N 0.716 123.629 122.820 0.156 0.000 2.599 12 A HA 0.412 4.728 4.320 -0.008 0.000 0.290 12 A C -0.669 177.052 177.584 0.227 0.000 1.101 12 A CA -0.652 51.555 52.037 0.284 0.000 0.674 12 A CB 0.357 19.524 19.000 0.279 0.000 1.277 12 A HN 0.897 nan 8.150 nan 0.000 0.419 13 Y N 1.238 121.697 120.300 0.265 0.000 2.128 13 Y HA 0.254 4.799 4.550 -0.008 0.000 0.284 13 Y C 1.335 177.342 175.900 0.179 0.000 1.154 13 Y CA 2.653 60.916 58.100 0.272 0.000 1.149 13 Y CB -0.140 38.562 38.460 0.402 0.000 0.976 13 Y HN 2.006 nan 8.280 nan 0.000 0.505 14 G N -0.798 108.189 108.800 0.313 0.000 2.629 14 G HA2 0.188 4.144 3.960 -0.008 0.000 0.686 14 G HA3 0.188 4.144 3.960 -0.008 0.000 0.686 14 G C -0.838 174.135 174.900 0.122 0.000 1.232 14 G CA -0.489 44.674 45.100 0.106 0.000 0.803 14 G HN 0.749 nan 8.290 nan 0.000 0.638 15 T N -0.742 113.640 114.554 -0.287 0.000 2.894 15 T HA 0.842 5.187 4.350 -0.008 0.000 0.309 15 T C -2.958 171.124 174.700 -1.029 0.000 1.208 15 T CA -1.116 60.577 62.100 -0.678 0.000 1.016 15 T CB 2.990 71.499 68.868 -0.598 0.000 1.192 15 T HN 0.746 nan 8.240 nan 0.000 0.491 16 P HA 0.149 nan 4.420 nan 0.000 0.270 16 P C -0.357 176.487 177.300 -0.761 0.000 1.223 16 P CA -0.247 62.297 63.100 -0.926 0.000 0.785 16 P CB 0.747 31.943 31.700 -0.839 0.000 0.923 17 Y N 0.252 120.395 120.300 -0.262 0.000 2.503 17 Y HA 0.124 4.670 4.550 -0.007 0.000 0.277 17 Y C 1.483 177.290 175.900 -0.156 0.000 1.102 17 Y CA 0.760 58.753 58.100 -0.178 0.000 1.261 17 Y CB 0.286 38.668 38.460 -0.131 0.000 1.096 17 Y HN 0.377 nan 8.280 nan 0.000 0.546 18 K N -1.071 119.298 120.400 -0.052 0.000 2.548 18 K HA 0.241 4.557 4.320 -0.008 0.000 0.282 18 K C 0.298 176.823 176.600 -0.124 0.000 1.006 18 K CA -0.682 55.566 56.287 -0.066 0.000 0.892 18 K CB 1.376 33.869 32.500 -0.013 0.000 1.499 18 K HN -0.083 nan 8.250 nan 0.000 0.433 19 E N 0.754 120.894 120.200 -0.100 0.000 2.118 19 E HA -0.221 4.124 4.350 -0.008 0.000 0.195 19 E C 0.663 177.227 176.600 -0.060 0.000 0.992 19 E CA 1.872 58.212 56.400 -0.099 0.000 0.804 19 E CB 0.116 29.785 29.700 -0.050 0.000 0.741 19 E HN 0.615 nan 8.360 nan 0.000 0.458 20 E N 0.532 120.713 120.200 -0.032 0.000 2.409 20 E HA -0.139 4.206 4.350 -0.008 0.000 0.198 20 E C 1.031 177.635 176.600 0.007 0.000 1.024 20 E CA 0.973 57.370 56.400 -0.005 0.000 0.861 20 E CB 0.098 29.800 29.700 0.003 0.000 0.788 20 E HN 0.288 nan 8.360 nan 0.000 0.521 21 D N -0.399 119.989 120.400 -0.020 0.000 2.348 21 D HA 0.045 4.681 4.640 -0.008 0.000 0.211 21 D C 1.609 177.922 176.300 0.022 0.000 0.998 21 D CA 0.160 54.157 54.000 -0.006 0.000 0.873 21 D CB 0.105 40.869 40.800 -0.060 0.000 0.925 21 D HN 0.228 nan 8.370 nan 0.000 0.524 22 I N 1.213 121.794 120.570 0.018 0.000 2.151 22 I HA -0.298 3.868 4.170 -0.008 0.000 0.243 22 I C 2.494 178.792 176.117 0.301 0.000 1.080 22 I CA 1.322 62.728 61.300 0.177 0.000 1.339 22 I CB -0.125 37.971 38.000 0.160 0.000 1.039 22 I HN 0.020 nan 8.210 nan 0.000 0.409 23 E N 1.623 121.934 120.200 0.184 0.000 2.049 23 E HA -0.303 4.042 4.350 -0.008 0.000 0.198 23 E C 2.384 179.094 176.600 0.183 0.000 1.007 23 E CA 1.909 58.414 56.400 0.174 0.000 0.809 23 E CB -0.111 29.653 29.700 0.107 0.000 0.749 23 E HN 0.495 nan 8.360 nan 0.000 0.450 24 R N -0.577 120.017 120.500 0.156 0.000 2.115 24 R HA -0.170 4.165 4.340 -0.008 0.000 0.226 24 R C 2.365 178.775 176.300 0.183 0.000 1.100 24 R CA 1.396 57.591 56.100 0.158 0.000 0.980 24 R CB -0.847 29.538 30.300 0.142 0.000 0.875 24 R HN 0.297 nan 8.270 nan 0.000 0.445 25 Y N 1.121 121.420 120.300 -0.002 0.000 2.163 25 Y HA -0.184 4.361 4.550 -0.009 0.000 0.288 25 Y C 1.533 177.314 175.900 -0.199 0.000 1.136 25 Y CA 1.314 59.327 58.100 -0.145 0.000 1.147 25 Y CB -0.378 37.907 38.460 -0.291 0.000 0.987 25 Y HN -0.059 nan 8.280 nan 0.000 0.509 26 Y N -0.150 120.187 120.300 0.062 0.000 2.373 26 Y HA -0.128 4.419 4.550 -0.005 0.000 0.293 26 Y C 2.591 178.481 175.900 -0.017 0.000 1.129 26 Y CA 1.644 59.718 58.100 -0.044 0.000 1.226 26 Y CB -0.774 37.725 38.460 0.066 0.000 1.000 26 Y HN 0.086 nan 8.280 nan 0.000 0.549 27 T N -1.296 113.348 114.554 0.151 0.000 2.708 27 T HA -0.225 4.120 4.350 -0.008 0.000 0.266 27 T C 1.815 176.562 174.700 0.079 0.000 1.037 27 T CA 1.664 63.830 62.100 0.109 0.000 1.146 27 T CB -0.394 68.537 68.868 0.104 0.000 0.865 27 T HN 0.454 nan 8.240 nan 0.000 0.435 28 H N 1.026 120.087 119.070 -0.014 0.000 2.321 28 H HA 0.017 4.568 4.556 -0.008 0.000 0.300 28 H C 2.268 177.565 175.328 -0.051 0.000 1.087 28 H CA 1.377 57.428 56.048 0.005 0.000 1.319 28 H CB -0.440 29.360 29.762 0.063 0.000 1.379 28 H HN 0.339 nan 8.280 nan 0.000 0.501 29 I N 0.536 121.037 120.570 -0.115 0.000 2.208 29 I HA -0.243 3.922 4.170 -0.008 0.000 0.245 29 I C 1.984 178.097 176.117 -0.006 0.000 1.097 29 I CA 1.223 62.334 61.300 -0.315 0.000 1.363 29 I CB -0.159 37.525 38.000 -0.527 0.000 1.051 29 I HN 0.096 nan 8.210 nan 0.000 0.413 30 R N 1.028 121.553 120.500 0.041 0.000 2.346 30 R HA 0.142 4.478 4.340 -0.008 0.000 0.225 30 R C -0.085 176.249 176.300 0.057 0.000 0.987 30 R CA -0.048 56.100 56.100 0.081 0.000 1.106 30 R CB -0.119 30.236 30.300 0.091 0.000 1.090 30 R HN 0.218 nan 8.270 nan 0.000 0.502 31 R N -0.525 119.991 120.500 0.026 0.000 3.333 31 R HA -0.218 4.117 4.340 -0.008 0.000 0.256 31 R C 0.656 176.941 176.300 -0.026 0.000 1.010 31 R CA 0.316 56.407 56.100 -0.015 0.000 0.680 31 R CB -2.249 28.067 30.300 0.027 0.000 1.102 31 R HN 0.674 nan 8.270 nan 0.000 0.440 32 G N -0.614 108.167 108.800 -0.032 0.000 2.195 32 G HA2 -0.342 3.614 3.960 -0.008 0.000 0.246 32 G HA3 -0.342 3.614 3.960 -0.008 0.000 0.246 32 G C 0.024 174.931 174.900 0.013 0.000 0.984 32 G CA 0.259 45.349 45.100 -0.017 0.000 0.633 32 G HN 0.292 nan 8.290 nan 0.000 0.525 33 R N 1.044 121.560 120.500 0.028 0.000 2.205 33 R HA 0.502 4.837 4.340 -0.008 0.000 0.342 33 R C 0.508 176.838 176.300 0.049 0.000 1.058 33 R CA -0.309 55.813 56.100 0.036 0.000 0.904 33 R CB 0.904 31.228 30.300 0.040 0.000 1.089 33 R HN 0.429 nan 8.270 nan 0.000 0.471 34 K N 4.203 124.631 120.400 0.046 0.000 2.451 34 K HA 0.117 4.432 4.320 -0.008 0.000 0.280 34 K C -2.020 174.611 176.600 0.051 0.000 1.020 34 K CA -1.296 55.025 56.287 0.057 0.000 1.008 34 K CB 0.458 32.987 32.500 0.048 0.000 0.917 34 K HN 0.209 nan 8.250 nan 0.000 0.478 35 P HA -0.011 nan 4.420 nan 0.000 0.268 35 P C -0.789 176.524 177.300 0.022 0.000 1.205 35 P CA -0.035 63.086 63.100 0.035 0.000 0.771 35 P CB 0.586 32.305 31.700 0.032 0.000 0.858 36 E N 3.950 124.155 120.200 0.008 0.000 2.410 36 E HA 0.021 4.367 4.350 -0.008 0.000 0.255 36 E C -1.508 175.092 176.600 0.000 0.000 1.194 36 E CA -1.440 54.963 56.400 0.005 0.000 0.955 36 E CB -0.691 29.009 29.700 0.000 0.000 0.988 36 E HN 0.300 nan 8.360 nan 0.000 0.461 37 P HA -0.182 nan 4.420 nan 0.000 0.216 37 P C 0.958 178.251 177.300 -0.011 0.000 1.153 37 P CA 1.409 64.508 63.100 -0.002 0.000 0.858 37 P CB 0.289 31.989 31.700 -0.000 0.000 0.789 38 E N -0.918 119.272 120.200 -0.015 0.000 2.077 38 E HA -0.182 4.164 4.350 -0.008 0.000 0.193 38 E C 1.998 178.575 176.600 -0.038 0.000 0.989 38 E CA 1.082 57.468 56.400 -0.024 0.000 0.800 38 E CB -0.873 28.814 29.700 -0.022 0.000 0.746 38 E HN 0.336 nan 8.360 nan 0.000 0.452 39 M N 0.254 119.829 119.600 -0.041 0.000 2.159 39 M HA -0.162 4.314 4.480 -0.008 0.000 0.263 39 M C 1.917 178.170 176.300 -0.078 0.000 1.063 39 M CA 1.039 56.298 55.300 -0.067 0.000 1.110 39 M CB 0.059 32.620 32.600 -0.064 0.000 1.374 39 M HN 0.049 nan 8.290 nan 0.000 0.411 40 L N 0.689 121.886 121.223 -0.042 0.000 2.046 40 L HA -0.206 4.129 4.340 -0.008 0.000 0.208 40 L C 2.541 179.395 176.870 -0.026 0.000 1.077 40 L CA 1.911 56.739 54.840 -0.021 0.000 0.747 40 L CB -1.243 40.820 42.059 0.008 0.000 0.896 40 L HN 0.437 nan 8.230 nan 0.000 0.432 41 Q N -0.536 119.246 119.800 -0.030 0.000 2.119 41 Q HA -0.209 4.126 4.340 -0.008 0.000 0.201 41 Q C 1.898 177.865 176.000 -0.055 0.000 0.972 41 Q CA 1.818 57.602 55.803 -0.032 0.000 0.847 41 Q CB -0.333 28.389 28.738 -0.027 0.000 0.903 41 Q HN 0.499 nan 8.270 nan 0.000 0.433 42 D N -0.519 119.835 120.400 -0.076 0.000 2.117 42 D HA -0.158 4.477 4.640 -0.008 0.000 0.197 42 D C 1.767 177.971 176.300 -0.161 0.000 0.987 42 D CA 1.212 55.144 54.000 -0.114 0.000 0.829 42 D CB -0.174 40.558 40.800 -0.112 0.000 0.961 42 D HN 0.412 nan 8.370 nan 0.000 0.460 43 L N -0.109 121.029 121.223 -0.143 0.000 2.056 43 L HA -0.113 4.222 4.340 -0.008 0.000 0.207 43 L C 2.652 179.535 176.870 0.021 0.000 1.078 43 L CA 1.128 55.891 54.840 -0.128 0.000 0.749 43 L CB -0.331 41.640 42.059 -0.146 0.000 0.901 43 L HN -0.001 nan 8.230 nan 0.000 0.433 44 K N -0.096 120.319 120.400 0.024 0.000 2.063 44 K HA -0.187 4.129 4.320 -0.008 0.000 0.208 44 K C 1.721 178.325 176.600 0.008 0.000 1.048 44 K CA 1.592 57.911 56.287 0.053 0.000 0.928 44 K CB -0.209 32.301 32.500 0.016 0.000 0.713 44 K HN 0.260 nan 8.250 nan 0.000 0.442 45 D N 0.415 120.776 120.400 -0.065 0.000 2.144 45 D HA -0.121 4.514 4.640 -0.008 0.000 0.199 45 D C 1.958 178.147 176.300 -0.186 0.000 0.984 45 D CA 1.088 55.026 54.000 -0.103 0.000 0.834 45 D CB -0.054 40.677 40.800 -0.114 0.000 0.955 45 D HN 0.178 nan 8.370 nan 0.000 0.465 46 R N -0.442 119.854 120.500 -0.340 0.000 2.073 46 R HA -0.122 4.214 4.340 -0.008 0.000 0.234 46 R C 2.355 178.389 176.300 -0.443 0.000 1.134 46 R CA 0.864 56.558 56.100 -0.677 0.000 0.952 46 R CB -0.442 29.200 30.300 -1.097 0.000 0.850 46 R HN 0.279 nan 8.270 nan 0.000 0.433 47 Y N 1.122 121.300 120.300 -0.203 0.000 2.274 47 Y HA -0.219 4.328 4.550 -0.006 0.000 0.290 47 Y C 2.489 178.348 175.900 -0.068 0.000 1.145 47 Y CA 1.614 59.653 58.100 -0.101 0.000 1.203 47 Y CB -0.232 38.189 38.460 -0.065 0.000 0.984 47 Y HN 0.220 nan 8.280 nan 0.000 0.533 48 E N 0.011 120.243 120.200 0.054 0.000 2.072 48 E HA -0.201 4.145 4.350 -0.008 0.000 0.191 48 E C 2.334 178.936 176.600 0.005 0.000 0.985 48 E CA 1.024 57.440 56.400 0.027 0.000 0.801 48 E CB -0.209 29.492 29.700 0.001 0.000 0.750 48 E HN 0.373 nan 8.360 nan 0.000 0.452 49 A N 1.651 124.453 122.820 -0.031 0.000 1.933 49 A HA -0.145 4.171 4.320 -0.008 0.000 0.218 49 A C 2.193 179.791 177.584 0.023 0.000 1.175 49 A CA 1.485 53.514 52.037 -0.013 0.000 0.628 49 A CB -0.855 18.140 19.000 -0.009 0.000 0.814 49 A HN 0.573 nan 8.150 nan 0.000 0.444 50 I N -4.635 115.951 120.570 0.028 0.000 3.735 50 I HA 0.466 4.632 4.170 -0.008 0.000 0.310 50 I C 1.087 177.239 176.117 0.058 0.000 1.270 50 I CA 0.681 62.013 61.300 0.052 0.000 1.207 50 I CB -0.175 37.853 38.000 0.046 0.000 1.013 50 I HN 0.350 nan 8.210 nan 0.000 0.452 51 G N 0.567 109.398 108.800 0.052 0.000 2.163 51 G HA2 0.092 4.048 3.960 -0.008 0.000 0.213 51 G HA3 0.092 4.048 3.960 -0.008 0.000 0.213 51 G C 0.535 175.472 174.900 0.062 0.000 0.991 51 G CA -0.296 44.836 45.100 0.052 0.000 0.653 51 G HN 1.562 nan 8.290 nan 0.000 0.518 52 G N -1.571 107.280 108.800 0.085 0.000 2.570 52 G HA2 0.166 4.121 3.960 -0.008 0.000 0.686 52 G HA3 0.166 4.121 3.960 -0.008 0.000 0.686 52 G C 0.517 175.480 174.900 0.105 0.000 1.257 52 G CA -0.116 45.032 45.100 0.080 0.000 0.846 52 G HN 0.858 nan 8.290 nan 0.000 0.627 53 I N 0.887 121.478 120.570 0.035 0.000 2.731 53 I HA -0.038 4.128 4.170 -0.008 0.000 0.260 53 I C 2.975 179.069 176.117 -0.039 0.000 1.138 53 I CA 1.414 62.686 61.300 -0.046 0.000 1.461 53 I CB -0.221 37.647 38.000 -0.221 0.000 1.128 53 I HN 0.781 nan 8.210 nan 0.000 0.438 54 S N 1.852 117.544 115.700 -0.013 0.000 2.407 54 S HA -0.123 4.342 4.470 -0.008 0.000 0.235 54 S C -0.345 174.273 174.600 0.031 0.000 1.036 54 S CA 1.172 59.378 58.200 0.010 0.000 1.013 54 S CB -1.900 61.310 63.200 0.017 0.000 0.820 54 S HN 0.269 nan 8.310 nan 0.000 0.476 55 P HA 0.126 nan 4.420 nan 0.000 0.225 55 P C 1.449 178.806 177.300 0.096 0.000 1.156 55 P CA 0.512 63.653 63.100 0.067 0.000 0.787 55 P CB -0.154 31.590 31.700 0.075 0.000 0.802 56 L N -0.389 120.886 121.223 0.085 0.000 1.956 56 L HA -0.215 4.121 4.340 -0.008 0.000 0.216 56 L C 2.434 179.364 176.870 0.101 0.000 1.073 56 L CA 2.067 56.975 54.840 0.114 0.000 0.762 56 L CB -1.565 40.452 42.059 -0.071 0.000 0.889 56 L HN -0.046 nan 8.230 nan 0.000 0.433 57 A N -0.571 122.226 122.820 -0.038 0.000 2.067 57 A HA -0.220 4.096 4.320 -0.008 0.000 0.219 57 A C 2.180 179.828 177.584 0.106 0.000 1.158 57 A CA 1.524 53.555 52.037 -0.010 0.000 0.661 57 A CB -0.452 18.492 19.000 -0.093 0.000 0.801 57 A HN 0.500 nan 8.150 nan 0.000 0.452 58 Q N 0.515 120.376 119.800 0.101 0.000 2.119 58 Q HA -0.081 4.254 4.340 -0.008 0.000 0.201 58 Q C 1.592 177.648 176.000 0.094 0.000 0.972 58 Q CA 1.841 57.696 55.803 0.086 0.000 0.847 58 Q CB -0.571 28.204 28.738 0.061 0.000 0.903 58 Q HN 0.663 nan 8.270 nan 0.000 0.433 59 I N 0.007 120.655 120.570 0.130 0.000 2.179 59 I HA -0.283 3.882 4.170 -0.008 0.000 0.242 59 I C 1.994 178.198 176.117 0.144 0.000 1.088 59 I CA 1.658 63.033 61.300 0.126 0.000 1.357 59 I CB -0.551 37.529 38.000 0.134 0.000 1.051 59 I HN 0.248 nan 8.210 nan 0.000 0.409 60 T N -0.249 114.422 114.554 0.194 0.000 2.746 60 T HA -0.230 4.116 4.350 -0.008 0.000 0.267 60 T C 1.793 176.578 174.700 0.142 0.000 1.039 60 T CA 1.665 63.882 62.100 0.194 0.000 1.142 60 T CB -0.231 68.766 68.868 0.215 0.000 0.866 60 T HN 0.276 nan 8.240 nan 0.000 0.444 61 E N 1.103 121.374 120.200 0.120 0.000 2.077 61 E HA -0.145 4.200 4.350 -0.008 0.000 0.193 61 E C 2.242 178.895 176.600 0.089 0.000 0.989 61 E CA 1.234 57.690 56.400 0.093 0.000 0.800 61 E CB -0.273 29.469 29.700 0.070 0.000 0.746 61 E HN 0.358 nan 8.360 nan 0.000 0.452 62 Q N 0.125 119.968 119.800 0.071 0.000 2.119 62 Q HA -0.112 4.224 4.340 -0.008 0.000 0.201 62 Q C 2.065 178.131 176.000 0.110 0.000 0.972 62 Q CA 1.725 57.563 55.803 0.059 0.000 0.847 62 Q CB -0.040 28.718 28.738 0.034 0.000 0.903 62 Q HN 0.404 nan 8.270 nan 0.000 0.433 63 Q N -0.945 118.922 119.800 0.112 0.000 2.050 63 Q HA -0.125 4.210 4.340 -0.008 0.000 0.202 63 Q C 2.024 178.063 176.000 0.065 0.000 0.980 63 Q CA 1.446 57.313 55.803 0.106 0.000 0.840 63 Q CB -0.253 28.579 28.738 0.157 0.000 0.898 63 Q HN 0.497 nan 8.270 nan 0.000 0.424 64 A N 0.732 123.600 122.820 0.081 0.000 1.898 64 A HA -0.233 4.083 4.320 -0.008 0.000 0.216 64 A C 1.966 179.583 177.584 0.054 0.000 1.181 64 A CA 1.630 53.697 52.037 0.050 0.000 0.620 64 A CB -0.824 18.216 19.000 0.066 0.000 0.819 64 A HN 0.483 nan 8.150 nan 0.000 0.442 65 H N 0.388 119.454 119.070 -0.007 0.000 2.357 65 H HA -0.090 4.461 4.556 -0.008 0.000 0.301 65 H C 1.592 176.913 175.328 -0.012 0.000 1.082 65 H CA 1.906 57.947 56.048 -0.012 0.000 1.342 65 H CB -0.163 29.597 29.762 -0.004 0.000 1.389 65 H HN 0.387 nan 8.280 nan 0.000 0.511 66 N N 0.861 119.667 118.700 0.177 0.000 2.216 66 N HA -0.109 4.627 4.740 -0.008 0.000 0.183 66 N C 2.172 177.666 175.510 -0.027 0.000 1.017 66 N CA 0.715 53.814 53.050 0.081 0.000 0.861 66 N CB -0.513 38.025 38.487 0.084 0.000 0.986 66 N HN 0.280 nan 8.380 nan 0.000 0.428 67 L N 1.828 123.015 121.223 -0.060 0.000 2.017 67 L HA -0.102 4.234 4.340 -0.008 0.000 0.208 67 L C 2.156 178.950 176.870 -0.127 0.000 1.073 67 L CA 1.755 56.523 54.840 -0.120 0.000 0.745 67 L CB -0.810 41.142 42.059 -0.177 0.000 0.894 67 L HN 0.238 nan 8.230 nan 0.000 0.432 68 E N -0.932 119.193 120.200 -0.124 0.000 2.038 68 E HA -0.338 4.007 4.350 -0.008 0.000 0.195 68 E C 2.188 178.739 176.600 -0.082 0.000 1.000 68 E CA 1.818 58.153 56.400 -0.108 0.000 0.803 68 E CB -0.232 29.405 29.700 -0.105 0.000 0.750 68 E HN 0.728 nan 8.360 nan 0.000 0.448 69 Q N -0.438 119.284 119.800 -0.129 0.000 2.079 69 Q HA -0.215 4.120 4.340 -0.008 0.000 0.200 69 Q C 2.272 178.273 176.000 0.001 0.000 0.974 69 Q CA 1.413 57.164 55.803 -0.087 0.000 0.840 69 Q CB -0.230 28.423 28.738 -0.141 0.000 0.898 69 Q HN 0.481 nan 8.270 nan 0.000 0.430 70 H N 0.079 119.093 119.070 -0.094 0.000 2.353 70 H HA -0.105 4.446 4.556 -0.007 0.000 0.300 70 H C 2.097 177.383 175.328 -0.071 0.000 1.090 70 H CA 1.436 57.438 56.048 -0.077 0.000 1.327 70 H CB 0.083 29.789 29.762 -0.095 0.000 1.383 70 H HN 0.296 nan 8.280 nan 0.000 0.508 71 L N 0.711 121.871 121.223 -0.105 0.000 2.042 71 L HA -0.222 4.113 4.340 -0.008 0.000 0.210 71 L C 2.286 179.161 176.870 0.007 0.000 1.076 71 L CA 1.092 55.841 54.840 -0.152 0.000 0.749 71 L CB -0.348 41.491 42.059 -0.368 0.000 0.893 71 L HN 0.306 nan 8.230 nan 0.000 0.432 72 N N -0.165 118.571 118.700 0.060 0.000 2.309 72 N HA -0.164 4.572 4.740 -0.008 0.000 0.182 72 N C 1.646 177.154 175.510 -0.005 0.000 1.018 72 N CA 1.095 54.190 53.050 0.076 0.000 0.876 72 N CB -0.038 38.485 38.487 0.059 0.000 0.972 72 N HN 0.476 nan 8.380 nan 0.000 0.434 73 E N 0.231 120.396 120.200 -0.058 0.000 2.190 73 E HA 0.030 4.376 4.350 -0.008 0.000 0.191 73 E C 1.819 178.351 176.600 -0.114 0.000 0.978 73 E CA 0.363 56.719 56.400 -0.073 0.000 0.839 73 E CB 0.069 29.738 29.700 -0.051 0.000 0.787 73 E HN 0.505 nan 8.360 nan 0.000 0.473 74 I N -0.441 120.003 120.570 -0.211 0.000 3.428 74 I HA -0.015 4.151 4.170 -0.008 0.000 0.286 74 I C 0.125 176.183 176.117 -0.099 0.000 1.287 74 I CA -0.079 61.100 61.300 -0.201 0.000 1.396 74 I CB 0.034 37.818 38.000 -0.360 0.000 1.062 74 I HN -0.082 nan 8.210 nan 0.000 0.471 75 Q N -0.353 119.414 119.800 -0.054 0.000 2.501 75 Q HA 0.434 4.769 4.340 -0.008 0.000 0.288 75 Q C -1.104 174.889 176.000 -0.012 0.000 1.051 75 Q CA -0.743 55.049 55.803 -0.019 0.000 0.788 75 Q CB 1.242 29.988 28.738 0.013 0.000 1.469 75 Q HN 0.023 nan 8.270 nan 0.000 0.416 76 D N -0.068 120.323 120.400 -0.016 0.000 2.513 76 D HA 0.108 4.744 4.640 -0.008 0.000 0.222 76 D C -0.016 176.264 176.300 -0.034 0.000 1.210 76 D CA 0.183 54.169 54.000 -0.023 0.000 0.825 76 D CB 0.726 41.513 40.800 -0.022 0.000 1.037 76 D HN 0.711 nan 8.370 nan 0.000 0.506 77 E N 0.176 120.353 120.200 -0.038 0.000 2.216 77 E HA 0.182 4.528 4.350 -0.008 0.000 0.192 77 E C 0.606 177.143 176.600 -0.104 0.000 0.973 77 E CA 0.515 56.881 56.400 -0.057 0.000 0.851 77 E CB 1.342 31.016 29.700 -0.043 0.000 0.804 77 E HN 0.200 nan 8.360 nan 0.000 0.477 78 I N 0.607 121.087 120.570 -0.150 0.000 2.569 78 I HA 0.191 4.356 4.170 -0.008 0.000 0.296 78 I C -0.334 175.572 176.117 -0.351 0.000 1.028 78 I CA -0.704 60.398 61.300 -0.330 0.000 1.082 78 I CB 2.368 40.015 38.000 -0.588 0.000 1.264 78 I HN -0.199 nan 8.210 nan 0.000 0.429 79 T N 5.680 120.025 114.554 -0.349 0.000 2.770 79 T HA 0.589 4.934 4.350 -0.008 0.000 0.283 79 T C -0.885 173.641 174.700 -0.290 0.000 0.988 79 T CA -0.248 61.726 62.100 -0.210 0.000 0.957 79 T CB 0.152 68.958 68.868 -0.102 0.000 0.930 79 T HN 0.209 nan 8.240 nan 0.000 0.443 80 F N 3.605 123.544 119.950 -0.019 0.000 2.422 80 F HA 0.657 5.180 4.527 -0.007 0.000 0.333 80 F C 0.418 176.216 175.800 -0.003 0.000 1.095 80 F CA -0.949 57.049 58.000 -0.003 0.000 1.038 80 F CB 1.624 40.615 39.000 -0.015 0.000 1.156 80 F HN 0.322 nan 8.300 nan 0.000 0.483 81 K N 2.139 122.680 120.400 0.235 0.000 2.413 81 K HA 0.739 5.055 4.320 -0.008 0.000 0.257 81 K C -1.064 175.616 176.600 0.134 0.000 0.946 81 K CA -0.437 55.917 56.287 0.113 0.000 0.823 81 K CB 1.413 33.982 32.500 0.115 0.000 1.109 81 K HN 0.659 nan 8.250 nan 0.000 0.427 82 A N 3.826 126.635 122.820 -0.018 0.000 2.354 82 A HA 0.566 4.881 4.320 -0.008 0.000 0.269 82 A C -1.248 176.239 177.584 -0.163 0.000 1.109 82 A CA -0.092 51.950 52.037 0.008 0.000 0.800 82 A CB 0.041 19.029 19.000 -0.020 0.000 1.045 82 A HN 0.662 nan 8.150 nan 0.000 0.489 83 Y N 0.856 121.184 120.300 0.046 0.000 2.386 83 Y HA 0.467 5.013 4.550 -0.008 0.000 0.334 83 Y C -0.126 175.800 175.900 0.043 0.000 1.002 83 Y CA -0.436 57.691 58.100 0.044 0.000 1.068 83 Y CB 1.808 40.296 38.460 0.046 0.000 1.203 83 Y HN 0.541 nan 8.280 nan 0.000 0.443 84 I N 2.883 123.547 120.570 0.156 0.000 2.353 84 I HA 0.584 4.749 4.170 -0.008 0.000 0.293 84 I C 0.483 176.658 176.117 0.097 0.000 0.992 84 I CA -0.254 61.114 61.300 0.113 0.000 1.268 84 I CB 1.283 39.333 38.000 0.084 0.000 1.387 84 I HN 0.814 nan 8.210 nan 0.000 0.478 85 G N 7.240 116.082 108.800 0.070 0.000 2.609 85 G HA2 0.713 4.668 3.960 -0.008 0.000 0.308 85 G HA3 0.713 4.668 3.960 -0.008 0.000 0.308 85 G C -0.967 173.906 174.900 -0.046 0.000 1.369 85 G CA -0.417 44.698 45.100 0.025 0.000 0.958 85 G HN 0.397 nan 8.290 nan 0.000 0.499 86 L N 1.276 122.435 121.223 -0.106 0.000 2.303 86 L HA 0.567 4.903 4.340 -0.008 0.000 0.266 86 L C 1.208 177.924 176.870 -0.258 0.000 1.011 86 L CA -1.089 53.636 54.840 -0.192 0.000 0.818 86 L CB 2.278 44.214 42.059 -0.205 0.000 1.326 86 L HN 0.584 nan 8.230 nan 0.000 0.435 87 K N -0.199 119.961 120.400 -0.399 0.000 2.168 87 K HA 0.042 4.357 4.320 -0.008 0.000 0.201 87 K C 1.283 177.549 176.600 -0.557 0.000 1.049 87 K CA 1.447 57.413 56.287 -0.534 0.000 0.974 87 K CB 0.127 32.136 32.500 -0.817 0.000 0.792 87 K HN 0.631 nan 8.250 nan 0.000 0.463 88 H N -0.976 117.861 119.070 -0.389 0.000 2.594 88 H HA 0.443 4.995 4.556 -0.007 0.000 0.279 88 H C -0.587 174.455 175.328 -0.477 0.000 1.042 88 H CA -0.055 55.626 56.048 -0.611 0.000 1.177 88 H CB 0.803 30.149 29.762 -0.693 0.000 1.524 88 H HN 0.060 nan 8.280 nan 0.000 0.537 89 I N 0.850 121.141 120.570 -0.465 0.000 2.897 89 I HA 0.078 4.243 4.170 -0.008 0.000 0.299 89 I C -1.223 174.230 176.117 -1.106 0.000 1.527 89 I CA -1.137 59.841 61.300 -0.537 0.000 0.979 89 I CB 1.631 39.532 38.000 -0.165 0.000 1.360 89 I HN 0.017 nan 8.210 nan 0.000 0.495 90 E N 6.152 125.832 120.200 -0.866 0.000 2.390 90 E HA 0.300 4.646 4.350 -0.008 0.000 0.261 90 E C -2.669 173.786 176.600 -0.241 0.000 1.076 90 E CA -1.552 54.428 56.400 -0.699 0.000 0.905 90 E CB 0.245 29.796 29.700 -0.248 0.000 0.984 90 E HN 0.233 nan 8.360 nan 0.000 0.427 91 P HA 0.159 nan 4.420 nan 0.000 0.282 91 P C -0.791 176.375 177.300 -0.224 0.000 1.274 91 P CA -0.240 62.771 63.100 -0.148 0.000 0.770 91 P CB 0.078 31.767 31.700 -0.020 0.000 0.867 92 F N 2.033 121.974 119.950 -0.016 0.000 2.440 92 F HA 0.142 4.664 4.527 -0.008 0.000 0.323 92 F C 2.441 178.209 175.800 -0.053 0.000 1.192 92 F CA -0.180 57.782 58.000 -0.062 0.000 1.252 92 F CB -0.168 38.797 39.000 -0.059 0.000 1.214 92 F HN 0.256 nan 8.300 nan 0.000 0.578 93 I N 0.323 120.966 120.570 0.121 0.000 2.113 93 I HA -0.325 3.841 4.170 -0.008 0.000 0.242 93 I C 1.932 178.084 176.117 0.058 0.000 1.064 93 I CA 1.626 62.950 61.300 0.040 0.000 1.320 93 I CB -0.325 37.662 38.000 -0.022 0.000 1.028 93 I HN 0.637 nan 8.210 nan 0.000 0.406 94 E N 0.752 120.991 120.200 0.065 0.000 2.153 94 E HA -0.205 4.140 4.350 -0.008 0.000 0.194 94 E C 1.733 178.364 176.600 0.051 0.000 0.988 94 E CA 1.195 57.617 56.400 0.036 0.000 0.811 94 E CB -0.270 29.434 29.700 0.006 0.000 0.746 94 E HN 0.474 nan 8.360 nan 0.000 0.466 95 D N 0.094 120.554 120.400 0.100 0.000 2.144 95 D HA -0.104 4.532 4.640 -0.008 0.000 0.200 95 D C 1.819 178.169 176.300 0.082 0.000 0.978 95 D CA 1.408 55.467 54.000 0.097 0.000 0.833 95 D CB -0.314 40.566 40.800 0.133 0.000 0.961 95 D HN 0.223 nan 8.370 nan 0.000 0.470 96 A N 0.751 123.622 122.820 0.086 0.000 1.898 96 A HA -0.100 4.216 4.320 -0.008 0.000 0.216 96 A C 2.521 180.101 177.584 -0.007 0.000 1.181 96 A CA 1.029 53.124 52.037 0.098 0.000 0.620 96 A CB -0.689 18.385 19.000 0.123 0.000 0.819 96 A HN 0.135 nan 8.150 nan 0.000 0.442 97 V N -0.057 119.848 119.914 -0.016 0.000 2.407 97 V HA -0.228 3.888 4.120 -0.008 0.000 0.248 97 V C 3.018 179.089 176.094 -0.039 0.000 1.055 97 V CA 1.822 64.089 62.300 -0.055 0.000 1.049 97 V CB -1.193 30.618 31.823 -0.021 0.000 0.662 97 V HN 0.599 nan 8.190 nan 0.000 0.455 98 A N -0.685 122.132 122.820 -0.005 0.000 1.972 98 A HA -0.251 4.064 4.320 -0.008 0.000 0.219 98 A C 2.298 179.909 177.584 0.045 0.000 1.169 98 A CA 1.895 53.941 52.037 0.015 0.000 0.635 98 A CB -0.418 18.589 19.000 0.011 0.000 0.810 98 A HN 0.606 nan 8.150 nan 0.000 0.446 99 E N -0.680 119.540 120.200 0.034 0.000 2.107 99 E HA -0.123 4.222 4.350 -0.008 0.000 0.191 99 E C 2.050 178.643 176.600 -0.012 0.000 0.982 99 E CA 0.920 57.369 56.400 0.081 0.000 0.809 99 E CB -0.163 29.660 29.700 0.205 0.000 0.756 99 E HN 0.657 nan 8.360 nan 0.000 0.459 100 M N 0.052 119.462 119.600 -0.317 0.000 2.108 100 M HA -0.197 4.278 4.480 -0.008 0.000 0.261 100 M C 2.477 178.678 176.300 -0.165 0.000 1.066 100 M CA 1.353 56.332 55.300 -0.535 0.000 1.107 100 M CB -0.614 31.591 32.600 -0.659 0.000 1.356 100 M HN 0.266 nan 8.290 nan 0.000 0.406 101 H N 0.673 119.660 119.070 -0.140 0.000 2.353 101 H HA -0.170 4.381 4.556 -0.008 0.000 0.300 101 H C 2.036 177.342 175.328 -0.036 0.000 1.090 101 H CA 1.995 57.999 56.048 -0.072 0.000 1.327 101 H CB -0.018 29.712 29.762 -0.053 0.000 1.383 101 H HN 0.287 nan 8.280 nan 0.000 0.508 102 K N 0.237 120.703 120.400 0.110 0.000 2.097 102 K HA -0.118 4.197 4.320 -0.008 0.000 0.206 102 K C 1.391 178.006 176.600 0.025 0.000 1.049 102 K CA 1.812 58.150 56.287 0.084 0.000 0.933 102 K CB 0.095 32.651 32.500 0.094 0.000 0.717 102 K HN 0.185 nan 8.250 nan 0.000 0.442 103 D N -0.766 119.655 120.400 0.035 0.000 2.378 103 D HA 0.024 4.660 4.640 -0.008 0.000 0.227 103 D C 0.917 177.217 176.300 -0.000 0.000 1.012 103 D CA 1.163 55.194 54.000 0.052 0.000 0.905 103 D CB 0.488 41.380 40.800 0.153 0.000 0.895 103 D HN 0.552 nan 8.370 nan 0.000 0.532 104 G N 0.230 108.985 108.800 -0.074 0.000 2.159 104 G HA2 -0.230 3.726 3.960 -0.008 0.000 0.227 104 G HA3 -0.230 3.726 3.960 -0.008 0.000 0.227 104 G C 0.281 175.117 174.900 -0.107 0.000 0.986 104 G CA -0.401 44.635 45.100 -0.106 0.000 0.651 104 G HN 0.234 nan 8.290 nan 0.000 0.523 105 I N 2.109 122.617 120.570 -0.103 0.000 2.588 105 I HA 0.251 4.416 4.170 -0.008 0.000 0.283 105 I C 1.770 177.820 176.117 -0.111 0.000 1.119 105 I CA 1.488 62.736 61.300 -0.086 0.000 1.419 105 I CB 0.925 38.861 38.000 -0.106 0.000 1.394 105 I HN 0.352 nan 8.210 nan 0.000 0.562 106 T N 0.992 115.500 114.554 -0.077 0.000 2.975 106 T HA 0.210 4.556 4.350 -0.008 0.000 0.261 106 T C 0.355 175.035 174.700 -0.033 0.000 0.984 106 T CA -0.279 61.783 62.100 -0.064 0.000 0.911 106 T CB 0.587 69.419 68.868 -0.060 0.000 1.127 106 T HN 0.623 nan 8.240 nan 0.000 0.514 107 E N 0.330 120.512 120.200 -0.029 0.000 2.275 107 E HA 0.661 5.007 4.350 -0.008 0.000 0.270 107 E C -1.664 174.940 176.600 0.006 0.000 0.882 107 E CA -0.891 55.503 56.400 -0.011 0.000 0.758 107 E CB 1.986 31.675 29.700 -0.018 0.000 1.195 107 E HN 0.418 nan 8.360 nan 0.000 0.419 108 A N 2.942 125.778 122.820 0.028 0.000 2.556 108 A HA 0.693 5.008 4.320 -0.008 0.000 0.294 108 A C -1.650 175.985 177.584 0.085 0.000 1.091 108 A CA -0.652 51.422 52.037 0.062 0.000 0.704 108 A CB 2.081 21.099 19.000 0.031 0.000 1.300 108 A HN 0.434 nan 8.150 nan 0.000 0.406 109 V N 1.347 121.336 119.914 0.125 0.000 2.604 109 V HA 0.818 4.933 4.120 -0.008 0.000 0.305 109 V C -0.146 176.001 176.094 0.088 0.000 1.043 109 V CA 0.306 62.671 62.300 0.108 0.000 0.888 109 V CB 1.950 33.854 31.823 0.134 0.000 0.995 109 V HN 1.673 nan 8.190 nan 0.000 0.429 110 S N 6.954 122.702 115.700 0.079 0.000 2.600 110 S HA 0.844 5.309 4.470 -0.008 0.000 0.300 110 S C -0.783 173.867 174.600 0.083 0.000 1.087 110 S CA -0.714 57.537 58.200 0.085 0.000 0.965 110 S CB 1.943 65.205 63.200 0.104 0.000 1.089 110 S HN 1.133 nan 8.310 nan 0.000 0.496 111 I N 1.506 122.128 120.570 0.086 0.000 2.692 111 I HA 0.562 4.728 4.170 -0.008 0.000 0.293 111 I C -1.728 174.499 176.117 0.183 0.000 1.200 111 I CA -0.962 60.398 61.300 0.099 0.000 1.036 111 I CB 1.986 39.946 38.000 -0.066 0.000 1.258 111 I HN 0.634 nan 8.210 nan 0.000 0.421 112 V N 7.356 127.457 119.914 0.313 0.000 2.532 112 V HA 0.299 4.414 4.120 -0.008 0.000 0.295 112 V C 0.510 176.892 176.094 0.480 0.000 1.041 112 V CA -0.598 61.930 62.300 0.381 0.000 0.926 112 V CB 1.699 33.746 31.823 0.372 0.000 0.992 112 V HN 0.569 nan 8.190 nan 0.000 0.457 113 L N 4.400 125.882 121.223 0.431 0.000 2.821 113 L HA 0.495 4.830 4.340 -0.008 0.000 0.239 113 L C 0.430 177.604 176.870 0.507 0.000 1.391 113 L CA 0.177 55.314 54.840 0.496 0.000 1.231 113 L CB -0.353 41.940 42.059 0.390 0.000 1.598 113 L HN 0.778 nan 8.230 nan 0.000 0.428 114 A N 0.530 123.628 122.820 0.463 0.000 2.485 114 A HA 0.505 4.820 4.320 -0.008 0.000 0.285 114 A C -2.100 175.343 177.584 -0.235 0.000 1.045 114 A CA -0.774 51.362 52.037 0.164 0.000 0.792 114 A CB 1.238 20.338 19.000 0.167 0.000 1.307 114 A HN 0.060 nan 8.150 nan 0.000 0.406 115 P HA -0.096 nan 4.420 nan 0.000 0.223 115 P C 0.093 176.848 177.300 -0.910 0.000 1.151 115 P CA 1.262 63.267 63.100 -1.826 0.000 0.787 115 P CB -0.055 30.532 31.700 -1.855 0.000 0.788 116 H N -1.083 117.879 119.070 -0.181 0.000 2.463 116 H HA 0.403 4.955 4.556 -0.007 0.000 0.332 116 H C -0.343 175.095 175.328 0.184 0.000 1.127 116 H CA -0.926 55.144 56.048 0.036 0.000 1.238 116 H CB 0.453 30.234 29.762 0.031 0.000 1.478 116 H HN -0.081 nan 8.280 nan 0.000 0.499 117 F N 2.515 122.594 119.950 0.215 0.000 2.429 117 F HA 0.399 4.922 4.527 -0.007 0.000 0.348 117 F C 0.071 175.971 175.800 0.167 0.000 1.109 117 F CA -0.099 57.990 58.000 0.149 0.000 1.232 117 F CB 0.597 39.679 39.000 0.136 0.000 1.157 117 F HN 0.626 nan 8.300 nan 0.000 0.564 118 S N 1.709 116.932 115.700 -0.794 0.000 2.570 118 S HA 0.292 4.757 4.470 -0.008 0.000 0.270 118 S C 0.240 174.313 174.600 -0.877 0.000 1.149 118 S CA -0.130 57.713 58.200 -0.596 0.000 0.837 118 S CB 1.171 63.969 63.200 -0.669 0.000 1.124 118 S HN 0.824 nan 8.310 nan 0.000 0.465 119 T N -0.743 113.578 114.554 -0.388 0.000 2.904 119 T HA -0.010 4.336 4.350 -0.008 0.000 0.267 119 T C 1.363 175.910 174.700 -0.256 0.000 1.059 119 T CA 0.931 62.863 62.100 -0.281 0.000 1.137 119 T CB -0.680 68.135 68.868 -0.087 0.000 0.879 119 T HN 0.551 nan 8.240 nan 0.000 0.467 120 F N 3.090 122.834 119.950 -0.344 0.000 2.113 120 F HA -0.025 4.498 4.527 -0.006 0.000 0.297 120 F C 2.464 178.083 175.800 -0.302 0.000 1.103 120 F CA 1.510 59.342 58.000 -0.280 0.000 1.248 120 F CB -0.162 38.666 39.000 -0.288 0.000 0.999 120 F HN 0.377 nan 8.300 nan 0.000 0.475 121 S N -1.221 114.378 115.700 -0.168 0.000 2.826 121 S HA 0.033 4.498 4.470 -0.008 0.000 0.193 121 S C 1.850 175.903 174.600 -0.912 0.000 0.838 121 S CA 0.612 58.516 58.200 -0.493 0.000 0.844 121 S CB -0.748 62.228 63.200 -0.374 0.000 0.816 121 S HN 0.060 nan 8.310 nan 0.000 0.626 122 V N 2.891 122.344 119.914 -0.768 0.000 2.250 122 V HA -0.281 3.834 4.120 -0.008 0.000 0.250 122 V C 3.025 178.912 176.094 -0.346 0.000 1.060 122 V CA 2.609 64.584 62.300 -0.540 0.000 1.030 122 V CB -1.133 30.491 31.823 -0.331 0.000 0.643 122 V HN 0.621 nan 8.190 nan 0.000 0.445 123 Q N -0.717 118.788 119.800 -0.492 0.000 2.096 123 Q HA -0.230 4.106 4.340 -0.008 0.000 0.204 123 Q C 2.498 178.440 176.000 -0.098 0.000 0.982 123 Q CA 2.043 57.731 55.803 -0.192 0.000 0.850 123 Q CB -0.203 28.414 28.738 -0.201 0.000 0.901 123 Q HN 0.632 nan 8.270 nan 0.000 0.422 124 S N -0.970 114.631 115.700 -0.165 0.000 2.368 124 S HA -0.130 4.336 4.470 -0.008 0.000 0.224 124 S C 1.686 176.360 174.600 0.122 0.000 1.029 124 S CA 0.782 58.948 58.200 -0.056 0.000 0.988 124 S CB -0.289 62.843 63.200 -0.112 0.000 0.838 124 S HN 0.490 nan 8.310 nan 0.000 0.462 125 Y N 2.545 122.814 120.300 -0.052 0.000 2.128 125 Y HA -0.042 4.503 4.550 -0.008 0.000 0.284 125 Y C 2.514 178.422 175.900 0.014 0.000 1.154 125 Y CA 0.958 59.053 58.100 -0.008 0.000 1.149 125 Y CB -1.344 37.133 38.460 0.029 0.000 0.976 125 Y HN 0.330 nan 8.280 nan 0.000 0.505 126 N N 0.209 119.027 118.700 0.196 0.000 2.142 126 N HA -0.146 4.589 4.740 -0.008 0.000 0.186 126 N C 1.931 177.496 175.510 0.093 0.000 1.023 126 N CA 1.217 54.351 53.050 0.141 0.000 0.852 126 N CB -0.424 38.149 38.487 0.142 0.000 0.998 126 N HN 0.358 nan 8.380 nan 0.000 0.424 127 K N 1.193 121.634 120.400 0.069 0.000 2.057 127 K HA -0.030 4.285 4.320 -0.008 0.000 0.207 127 K C 1.982 178.598 176.600 0.028 0.000 1.049 127 K CA 1.013 57.322 56.287 0.036 0.000 0.931 127 K CB 0.106 32.611 32.500 0.008 0.000 0.714 127 K HN 0.064 nan 8.250 nan 0.000 0.440 128 R N -0.081 120.441 120.500 0.036 0.000 2.081 128 R HA -0.092 4.244 4.340 -0.008 0.000 0.235 128 R C 2.398 178.709 176.300 0.019 0.000 1.131 128 R CA 1.309 57.419 56.100 0.017 0.000 0.960 128 R CB -0.334 29.974 30.300 0.013 0.000 0.856 128 R HN 0.249 nan 8.270 nan 0.000 0.436 129 A N 1.382 124.227 122.820 0.041 0.000 1.902 129 A HA -0.182 4.134 4.320 -0.008 0.000 0.217 129 A C 1.896 179.495 177.584 0.025 0.000 1.181 129 A CA 1.387 53.445 52.037 0.035 0.000 0.623 129 A CB -0.234 18.800 19.000 0.057 0.000 0.818 129 A HN 0.189 nan 8.150 nan 0.000 0.443 130 K N -0.254 120.165 120.400 0.032 0.000 2.097 130 K HA -0.115 4.200 4.320 -0.008 0.000 0.205 130 K C 1.898 178.503 176.600 0.009 0.000 1.050 130 K CA 1.467 57.769 56.287 0.024 0.000 0.938 130 K CB -0.129 32.390 32.500 0.032 0.000 0.718 130 K HN 0.624 nan 8.250 nan 0.000 0.442 131 E N 0.520 120.721 120.200 0.003 0.000 2.150 131 E HA -0.201 4.144 4.350 -0.008 0.000 0.193 131 E C 1.882 178.470 176.600 -0.019 0.000 0.985 131 E CA 0.866 57.260 56.400 -0.010 0.000 0.814 131 E CB 0.090 29.781 29.700 -0.015 0.000 0.752 131 E HN 0.212 nan 8.360 nan 0.000 0.466 132 E N 1.322 121.511 120.200 -0.018 0.000 2.072 132 E HA -0.111 4.235 4.350 -0.008 0.000 0.191 132 E C 1.872 178.449 176.600 -0.038 0.000 0.985 132 E CA 1.293 57.674 56.400 -0.031 0.000 0.801 132 E CB -0.183 29.503 29.700 -0.023 0.000 0.750 132 E HN 0.210 nan 8.360 nan 0.000 0.452 133 A N 0.635 123.445 122.820 -0.017 0.000 1.969 133 A HA -0.194 4.122 4.320 -0.008 0.000 0.218 133 A C 2.188 179.766 177.584 -0.010 0.000 1.169 133 A CA 1.693 53.728 52.037 -0.005 0.000 0.635 133 A CB -0.612 18.397 19.000 0.016 0.000 0.810 133 A HN 0.429 nan 8.150 nan 0.000 0.445 134 E N -0.170 120.023 120.200 -0.012 0.000 2.107 134 E HA -0.205 4.140 4.350 -0.008 0.000 0.191 134 E C 2.026 178.608 176.600 -0.029 0.000 0.982 134 E CA 1.319 57.712 56.400 -0.012 0.000 0.809 134 E CB -0.114 29.581 29.700 -0.009 0.000 0.756 134 E HN 0.620 nan 8.360 nan 0.000 0.459 135 K N 0.293 120.666 120.400 -0.044 0.000 2.057 135 K HA -0.119 4.196 4.320 -0.008 0.000 0.207 135 K C 2.159 178.703 176.600 -0.094 0.000 1.049 135 K CA 1.180 57.432 56.287 -0.059 0.000 0.931 135 K CB -0.008 32.455 32.500 -0.061 0.000 0.714 135 K HN 0.160 nan 8.250 nan 0.000 0.440 136 L N -0.066 121.071 121.223 -0.144 0.000 2.179 136 L HA 0.093 4.428 4.340 -0.008 0.000 0.208 136 L C 1.075 177.833 176.870 -0.186 0.000 1.096 136 L CA 0.424 55.089 54.840 -0.292 0.000 0.779 136 L CB -0.602 41.124 42.059 -0.555 0.000 0.922 136 L HN 0.518 nan 8.230 nan 0.000 0.443 137 G N -0.972 107.800 108.800 -0.047 0.000 2.814 137 G HA2 0.031 3.986 3.960 -0.008 0.000 0.677 137 G HA3 0.031 3.986 3.960 -0.008 0.000 0.677 137 G C 0.614 175.608 174.900 0.156 0.000 1.429 137 G CA -0.375 44.751 45.100 0.043 0.000 0.868 137 G HN 0.717 nan 8.290 nan 0.000 0.553 138 G N -1.999 106.864 108.800 0.105 0.000 2.233 138 G HA2 0.174 4.130 3.960 -0.008 0.000 0.270 138 G HA3 0.174 4.130 3.960 -0.008 0.000 0.270 138 G C 0.261 175.198 174.900 0.061 0.000 1.011 138 G CA 1.584 46.734 45.100 0.084 0.000 0.762 138 G HN 2.349 nan 8.290 nan 0.000 0.511 139 L N 0.358 121.629 121.223 0.080 0.000 2.526 139 L HA 0.822 5.158 4.340 -0.008 0.000 0.263 139 L C -0.058 176.834 176.870 0.037 0.000 0.943 139 L CA 0.211 55.083 54.840 0.053 0.000 0.859 139 L CB 2.073 44.200 42.059 0.113 0.000 1.313 139 L HN 0.674 nan 8.230 nan 0.000 0.406 140 T N 2.442 117.007 114.554 0.020 0.000 2.907 140 T HA 0.855 5.200 4.350 -0.008 0.000 0.292 140 T C -0.465 174.248 174.700 0.023 0.000 1.043 140 T CA -0.616 61.497 62.100 0.021 0.000 1.003 140 T CB 1.511 70.390 68.868 0.019 0.000 1.084 140 T HN 0.548 nan 8.240 nan 0.000 0.483 141 I N 1.542 122.131 120.570 0.030 0.000 2.533 141 I HA 0.386 4.551 4.170 -0.008 0.000 0.290 141 I C -0.369 175.777 176.117 0.049 0.000 1.056 141 I CA -0.856 60.468 61.300 0.041 0.000 1.057 141 I CB 2.685 40.710 38.000 0.043 0.000 1.240 141 I HN 0.689 nan 8.210 nan 0.000 0.423 142 T N 3.764 118.352 114.554 0.057 0.000 2.767 142 T HA 0.419 4.764 4.350 -0.008 0.000 0.284 142 T C -0.221 174.524 174.700 0.074 0.000 0.973 142 T CA -0.560 61.576 62.100 0.060 0.000 0.996 142 T CB 1.201 70.104 68.868 0.057 0.000 0.927 142 T HN 0.481 nan 8.240 nan 0.000 0.456 143 S N 2.169 117.920 115.700 0.084 0.000 2.454 143 S HA 0.466 4.932 4.470 -0.008 0.000 0.306 143 S C 0.198 174.873 174.600 0.125 0.000 1.100 143 S CA -0.799 57.465 58.200 0.108 0.000 1.087 143 S CB 1.344 64.618 63.200 0.124 0.000 1.019 143 S HN 0.520 nan 8.310 nan 0.000 0.480 144 V N 3.530 123.527 119.914 0.138 0.000 2.637 144 V HA 0.078 4.193 4.120 -0.008 0.000 0.296 144 V C 1.061 177.299 176.094 0.240 0.000 1.046 144 V CA 0.456 62.859 62.300 0.172 0.000 1.066 144 V CB 0.740 32.667 31.823 0.173 0.000 0.968 144 V HN 0.973 nan 8.190 nan 0.000 0.483 145 E N 2.136 122.484 120.200 0.246 0.000 2.201 145 E HA 0.112 4.458 4.350 -0.008 0.000 0.193 145 E C 0.448 177.286 176.600 0.398 0.000 0.957 145 E CA 0.680 57.284 56.400 0.340 0.000 0.858 145 E CB 0.629 30.451 29.700 0.205 0.000 0.816 145 E HN 0.805 nan 8.360 nan 0.000 0.475 146 S N -0.606 115.286 115.700 0.320 0.000 2.565 146 S HA 0.367 4.832 4.470 -0.008 0.000 0.269 146 S C -1.247 173.520 174.600 0.280 0.000 1.153 146 S CA -1.049 57.314 58.200 0.271 0.000 0.835 146 S CB 0.504 63.929 63.200 0.375 0.000 1.122 146 S HN 0.401 nan 8.310 nan 0.000 0.462 147 W N 0.663 122.034 121.300 0.118 0.000 1.197 147 W HA 0.183 4.839 4.660 -0.007 0.000 0.197 147 W C 0.325 176.825 176.519 -0.032 0.000 0.758 147 W CA -0.248 57.086 57.345 -0.018 0.000 1.092 147 W CB -1.362 28.054 29.460 -0.073 0.000 0.854 147 W HN 0.896 nan 8.180 nan 0.000 0.413 148 Y N 2.318 122.502 120.300 -0.194 0.000 2.333 148 Y HA -0.116 4.430 4.550 -0.007 0.000 0.290 148 Y C 1.588 177.668 175.900 0.300 0.000 1.144 148 Y CA 1.844 59.931 58.100 -0.021 0.000 1.228 148 Y CB -0.979 37.363 38.460 -0.196 0.000 0.985 148 Y HN -0.088 nan 8.280 nan 0.000 0.542 149 D N -0.020 119.947 120.400 -0.721 0.000 2.342 149 D HA 0.008 4.643 4.640 -0.008 0.000 0.221 149 D C -0.072 176.196 176.300 -0.054 0.000 1.101 149 D CA -0.112 53.630 54.000 -0.431 0.000 0.837 149 D CB -0.461 39.916 40.800 -0.705 0.000 0.938 149 D HN 0.445 nan 8.370 nan 0.000 0.508 150 E N 1.644 121.923 120.200 0.132 0.000 2.366 150 E HA 0.105 4.451 4.350 -0.008 0.000 0.266 150 E C -1.762 174.961 176.600 0.206 0.000 1.015 150 E CA -1.793 54.714 56.400 0.179 0.000 0.906 150 E CB 1.344 31.197 29.700 0.256 0.000 0.979 150 E HN -0.116 nan 8.360 nan 0.000 0.443 151 P HA -0.188 nan 4.420 nan 0.000 0.216 151 P C 0.371 177.759 177.300 0.147 0.000 1.153 151 P CA 1.804 64.971 63.100 0.112 0.000 0.858 151 P CB 0.189 31.930 31.700 0.069 0.000 0.789 152 K N -2.100 118.399 120.400 0.165 0.000 2.211 152 K HA -0.133 4.182 4.320 -0.008 0.000 0.203 152 K C 1.922 178.702 176.600 0.301 0.000 1.050 152 K CA 1.042 57.438 56.287 0.182 0.000 0.945 152 K CB -0.536 32.047 32.500 0.138 0.000 0.732 152 K HN 0.144 nan 8.250 nan 0.000 0.451 153 F N 1.050 121.133 119.950 0.222 0.000 2.187 153 F HA -0.103 4.419 4.527 -0.008 0.000 0.295 153 F C 1.786 177.814 175.800 0.380 0.000 1.091 153 F CA 0.716 58.929 58.000 0.356 0.000 1.308 153 F CB -0.324 38.969 39.000 0.488 0.000 1.030 153 F HN -0.311 nan 8.300 nan 0.000 0.487 154 V N 0.148 120.145 119.914 0.139 0.000 2.287 154 V HA -0.330 3.786 4.120 -0.008 0.000 0.248 154 V C 2.373 178.490 176.094 0.038 0.000 1.053 154 V CA 2.517 64.827 62.300 0.016 0.000 1.027 154 V CB -1.252 30.609 31.823 0.064 0.000 0.646 154 V HN 0.409 nan 8.190 nan 0.000 0.447 155 T N -0.911 113.688 114.554 0.076 0.000 2.759 155 T HA -0.253 4.092 4.350 -0.008 0.000 0.269 155 T C 1.679 176.394 174.700 0.025 0.000 1.042 155 T CA 2.075 64.203 62.100 0.047 0.000 1.140 155 T CB -0.406 68.497 68.868 0.058 0.000 0.864 155 T HN 0.620 nan 8.240 nan 0.000 0.455 156 Y N 0.174 120.452 120.300 -0.036 0.000 2.081 156 Y HA -0.232 4.313 4.550 -0.008 0.000 0.280 156 Y C 2.031 177.815 175.900 -0.192 0.000 1.163 156 Y CA 1.229 59.251 58.100 -0.131 0.000 1.135 156 Y CB -0.570 37.792 38.460 -0.163 0.000 0.970 156 Y HN 0.290 nan 8.280 nan 0.000 0.498 157 W N -0.901 120.282 121.300 -0.195 0.000 2.436 157 W HA -0.112 4.543 4.660 -0.007 0.000 0.284 157 W C 2.436 178.807 176.519 -0.247 0.000 1.225 157 W CA 1.119 58.303 57.345 -0.268 0.000 1.271 157 W CB -0.386 28.947 29.460 -0.211 0.000 1.114 157 W HN -0.138 nan 8.180 nan 0.000 0.559 158 V N 0.563 120.496 119.914 0.032 0.000 2.287 158 V HA -0.323 3.793 4.120 -0.008 0.000 0.248 158 V C 1.654 177.703 176.094 -0.076 0.000 1.053 158 V CA 2.174 64.451 62.300 -0.038 0.000 1.027 158 V CB -0.728 31.067 31.823 -0.047 0.000 0.646 158 V HN 0.073 nan 8.190 nan 0.000 0.447 159 D N -0.644 119.684 120.400 -0.119 0.000 2.183 159 D HA -0.076 4.559 4.640 -0.008 0.000 0.203 159 D C 2.408 178.613 176.300 -0.160 0.000 0.969 159 D CA 0.638 54.558 54.000 -0.133 0.000 0.842 159 D CB -0.234 40.482 40.800 -0.140 0.000 0.957 159 D HN 0.266 nan 8.370 nan 0.000 0.484 160 R N 0.453 120.805 120.500 -0.248 0.000 2.090 160 R HA 0.006 4.342 4.340 -0.008 0.000 0.228 160 R C 2.330 178.620 176.300 -0.017 0.000 1.110 160 R CA 0.290 56.273 56.100 -0.194 0.000 0.973 160 R CB -0.928 29.176 30.300 -0.326 0.000 0.869 160 R HN 0.170 nan 8.270 nan 0.000 0.440 161 V N 1.671 121.605 119.914 0.033 0.000 2.358 161 V HA -0.210 3.905 4.120 -0.008 0.000 0.246 161 V C 2.300 178.430 176.094 0.060 0.000 1.047 161 V CA 1.599 63.945 62.300 0.077 0.000 1.035 161 V CB -0.363 31.469 31.823 0.015 0.000 0.658 161 V HN 0.290 nan 8.190 nan 0.000 0.452 162 K N -0.052 120.331 120.400 -0.029 0.000 2.063 162 K HA -0.242 4.073 4.320 -0.008 0.000 0.208 162 K C 2.112 178.714 176.600 0.003 0.000 1.048 162 K CA 1.974 58.239 56.287 -0.037 0.000 0.928 162 K CB -0.212 32.249 32.500 -0.064 0.000 0.713 162 K HN 0.599 nan 8.250 nan 0.000 0.442 163 E N -0.120 120.071 120.200 -0.015 0.000 2.077 163 E HA -0.138 4.208 4.350 -0.008 0.000 0.193 163 E C 2.048 178.635 176.600 -0.023 0.000 0.989 163 E CA 1.456 57.844 56.400 -0.020 0.000 0.800 163 E CB -0.116 29.563 29.700 -0.035 0.000 0.746 163 E HN 0.236 nan 8.360 nan 0.000 0.452 164 T N 0.430 114.974 114.554 -0.016 0.000 2.674 164 T HA -0.175 4.170 4.350 -0.008 0.000 0.265 164 T C 1.545 176.109 174.700 -0.226 0.000 1.039 164 T CA 1.292 63.322 62.100 -0.116 0.000 1.150 164 T CB -0.423 68.392 68.868 -0.088 0.000 0.864 164 T HN 0.184 nan 8.240 nan 0.000 0.427 165 Y N 1.345 121.513 120.300 -0.221 0.000 2.224 165 Y HA 0.054 4.600 4.550 -0.007 0.000 0.289 165 Y C 2.647 178.448 175.900 -0.166 0.000 1.146 165 Y CA 0.458 58.429 58.100 -0.216 0.000 1.182 165 Y CB -0.768 37.597 38.460 -0.158 0.000 0.983 165 Y HN 0.203 nan 8.280 nan 0.000 0.524 166 A N -0.594 122.239 122.820 0.022 0.000 2.019 166 A HA -0.175 4.140 4.320 -0.008 0.000 0.219 166 A C 2.360 179.918 177.584 -0.044 0.000 1.164 166 A CA 1.762 53.793 52.037 -0.010 0.000 0.644 166 A CB -0.934 18.061 19.000 -0.009 0.000 0.805 166 A HN 0.464 nan 8.150 nan 0.000 0.449 167 S N -0.859 114.790 115.700 -0.086 0.000 2.489 167 S HA 0.155 4.621 4.470 -0.008 0.000 0.228 167 S C 0.895 175.434 174.600 -0.101 0.000 0.995 167 S CA 0.072 58.224 58.200 -0.080 0.000 0.934 167 S CB -0.501 62.654 63.200 -0.074 0.000 0.771 167 S HN 0.489 nan 8.310 nan 0.000 0.522 168 M N 2.016 121.503 119.600 -0.187 0.000 2.241 168 M HA 0.399 4.875 4.480 -0.008 0.000 0.335 168 M C -2.456 173.810 176.300 -0.057 0.000 1.122 168 M CA -2.050 53.153 55.300 -0.162 0.000 1.164 168 M CB -0.104 32.320 32.600 -0.293 0.000 1.459 168 M HN -0.073 nan 8.290 nan 0.000 0.461 169 P HA 0.038 nan 4.420 nan 0.000 0.270 169 P C -0.083 177.214 177.300 -0.005 0.000 1.223 169 P CA -0.036 63.068 63.100 0.006 0.000 0.785 169 P CB 0.478 32.195 31.700 0.027 0.000 0.923 170 E N 1.158 121.359 120.200 0.002 0.000 2.097 170 E HA -0.259 4.086 4.350 -0.008 0.000 0.196 170 E C 1.393 177.997 176.600 0.007 0.000 1.000 170 E CA 1.634 58.036 56.400 0.003 0.000 0.804 170 E CB -0.205 29.498 29.700 0.006 0.000 0.740 170 E HN 0.639 nan 8.360 nan 0.000 0.454 171 D N 0.534 120.941 120.400 0.012 0.000 2.178 171 D HA -0.197 4.438 4.640 -0.008 0.000 0.202 171 D C 1.498 177.809 176.300 0.018 0.000 0.974 171 D CA 1.068 55.078 54.000 0.017 0.000 0.841 171 D CB -0.284 40.529 40.800 0.022 0.000 0.953 171 D HN 0.253 nan 8.370 nan 0.000 0.478 172 E N 0.262 120.469 120.200 0.011 0.000 2.051 172 E HA -0.045 4.301 4.350 -0.008 0.000 0.189 172 E C 2.337 178.910 176.600 -0.046 0.000 0.979 172 E CA 0.091 56.489 56.400 -0.003 0.000 0.803 172 E CB 0.012 29.717 29.700 0.009 0.000 0.761 172 E HN 0.115 nan 8.360 nan 0.000 0.451 173 R N 0.980 121.447 120.500 -0.055 0.000 2.154 173 R HA -0.212 4.123 4.340 -0.008 0.000 0.248 173 R C 1.304 177.636 176.300 0.054 0.000 1.155 173 R CA 1.534 57.622 56.100 -0.019 0.000 0.979 173 R CB 0.008 30.316 30.300 0.012 0.000 0.869 173 R HN 0.249 nan 8.270 nan 0.000 0.452 174 E N -1.216 119.005 120.200 0.035 0.000 2.479 174 E HA -0.025 4.321 4.350 -0.008 0.000 0.193 174 E C 0.056 176.691 176.600 0.057 0.000 1.049 174 E CA 0.041 56.469 56.400 0.046 0.000 0.870 174 E CB 0.291 30.009 29.700 0.029 0.000 0.944 174 E HN 0.115 nan 8.360 nan 0.000 0.492 175 N N 0.738 119.472 118.700 0.057 0.000 2.628 175 N HA 0.189 4.925 4.740 -0.008 0.000 0.299 175 N C -1.530 174.041 175.510 0.103 0.000 1.834 175 N CA -0.095 53.015 53.050 0.100 0.000 0.871 175 N CB 0.796 39.322 38.487 0.064 0.000 1.377 175 N HN 0.042 nan 8.380 nan 0.000 0.493 176 A N 0.480 123.311 122.820 0.018 0.000 2.330 176 A HA 0.845 5.160 4.320 -0.008 0.000 0.329 176 A C -0.609 176.750 177.584 -0.375 0.000 1.135 176 A CA -0.551 51.377 52.037 -0.182 0.000 0.817 176 A CB 1.165 20.004 19.000 -0.267 0.000 1.269 176 A HN 0.367 nan 8.150 nan 0.000 0.469 177 M N 1.595 120.783 119.600 -0.687 0.000 2.263 177 M HA 0.595 5.070 4.480 -0.008 0.000 0.295 177 M C -1.861 174.181 176.300 -0.429 0.000 1.028 177 M CA -0.913 53.904 55.300 -0.805 0.000 0.921 177 M CB 1.460 33.205 32.600 -1.425 0.000 1.601 177 M HN 0.626 nan 8.290 nan 0.000 0.440 178 L N 6.550 127.648 121.223 -0.209 0.000 2.264 178 L HA 0.672 5.008 4.340 -0.008 0.000 0.289 178 L C -1.597 175.182 176.870 -0.153 0.000 1.044 178 L CA 0.063 54.832 54.840 -0.119 0.000 0.807 178 L CB 0.528 42.586 42.059 -0.003 0.000 1.192 178 L HN 0.792 nan 8.230 nan 0.000 0.425 179 I N 6.221 126.637 120.570 -0.256 0.000 2.330 179 I HA 0.336 4.501 4.170 -0.008 0.000 0.289 179 I C -0.740 175.260 176.117 -0.195 0.000 1.001 179 I CA -0.756 60.409 61.300 -0.225 0.000 1.193 179 I CB 1.655 39.469 38.000 -0.310 0.000 1.345 179 I HN 0.308 nan 8.210 nan 0.000 0.461 180 V N 5.922 125.722 119.914 -0.191 0.000 2.394 180 V HA 0.531 4.646 4.120 -0.008 0.000 0.282 180 V C 0.180 176.083 176.094 -0.319 0.000 1.031 180 V CA -0.234 61.909 62.300 -0.261 0.000 0.881 180 V CB 1.507 33.163 31.823 -0.278 0.000 0.982 180 V HN 0.896 nan 8.190 nan 0.000 0.451 181 S N 3.419 118.950 115.700 -0.282 0.000 2.697 181 S HA 1.016 5.482 4.470 -0.008 0.000 0.289 181 S C -0.619 173.822 174.600 -0.265 0.000 1.149 181 S CA -0.209 57.803 58.200 -0.314 0.000 0.850 181 S CB 2.468 65.616 63.200 -0.087 0.000 1.151 181 S HN 1.519 nan 8.310 nan 0.000 0.491 182 A N 0.244 122.910 122.820 -0.256 0.000 2.581 182 A HA 0.664 4.979 4.320 -0.008 0.000 0.290 182 A C -1.195 176.521 177.584 0.221 0.000 1.119 182 A CA -0.710 51.230 52.037 -0.163 0.000 0.670 182 A CB 0.437 19.247 19.000 -0.317 0.000 1.280 182 A HN 0.977 nan 8.150 nan 0.000 0.425 183 H N 1.177 120.304 119.070 0.095 0.000 3.004 183 H HA 0.251 4.803 4.556 -0.006 0.000 0.316 183 H C 0.789 176.454 175.328 0.562 0.000 1.014 183 H CA 1.485 57.773 56.048 0.400 0.000 1.454 183 H CB 0.873 30.787 29.762 0.254 0.000 1.472 183 H HN 0.681 nan 8.280 nan 0.000 0.571 184 S N 4.051 120.170 115.700 0.698 0.000 2.579 184 S HA 0.331 4.796 4.470 -0.008 0.000 0.275 184 S C -0.031 174.889 174.600 0.534 0.000 1.345 184 S CA -0.512 58.009 58.200 0.535 0.000 1.031 184 S CB 0.234 63.699 63.200 0.442 0.000 0.892 184 S HN 0.565 nan 8.310 nan 0.000 0.529 185 L N 3.232 124.493 121.223 0.063 0.000 2.359 185 L HA 0.513 4.848 4.340 -0.008 0.000 0.256 185 L C -2.472 173.937 176.870 -0.768 0.000 1.026 185 L CA -2.745 51.823 54.840 -0.453 0.000 0.828 185 L CB 2.371 44.073 42.059 -0.595 0.000 1.406 185 L HN 0.456 nan 8.230 nan 0.000 0.413 186 P HA 0.030 nan 4.420 nan 0.000 0.266 186 P C -0.118 176.880 177.300 -0.505 0.000 1.195 186 P CA 0.120 62.576 63.100 -1.073 0.000 0.768 186 P CB 0.512 31.674 31.700 -0.897 0.000 0.838 187 E N 2.836 122.831 120.200 -0.342 0.000 2.333 187 E HA -0.210 4.135 4.350 -0.008 0.000 0.198 187 E C 1.546 178.034 176.600 -0.187 0.000 1.007 187 E CA 0.743 57.011 56.400 -0.219 0.000 0.845 187 E CB -0.084 29.532 29.700 -0.140 0.000 0.766 187 E HN 0.560 nan 8.360 nan 0.000 0.507 188 K N 1.566 121.845 120.400 -0.201 0.000 2.442 188 K HA -0.150 4.165 4.320 -0.008 0.000 0.199 188 K C 2.032 178.518 176.600 -0.191 0.000 1.044 188 K CA 1.260 57.437 56.287 -0.183 0.000 0.941 188 K CB -0.709 31.701 32.500 -0.150 0.000 0.759 188 K HN 0.325 nan 8.250 nan 0.000 0.472 189 I N 0.354 120.859 120.570 -0.108 0.000 2.700 189 I HA -0.214 3.952 4.170 -0.008 0.000 0.261 189 I C 2.079 178.183 176.117 -0.022 0.000 1.219 189 I CA 1.323 62.644 61.300 0.036 0.000 1.463 189 I CB -0.489 37.539 38.000 0.046 0.000 1.092 189 I HN 0.126 nan 8.210 nan 0.000 0.452 190 K N 1.104 121.445 120.400 -0.100 0.000 2.280 190 K HA -0.125 4.191 4.320 -0.008 0.000 0.202 190 K C 1.583 178.095 176.600 -0.147 0.000 1.047 190 K CA 1.219 57.458 56.287 -0.080 0.000 0.942 190 K CB -0.279 32.173 32.500 -0.080 0.000 0.739 190 K HN 0.238 nan 8.250 nan 0.000 0.457 191 E N 0.525 120.528 120.200 -0.329 0.000 2.204 191 E HA -0.137 4.208 4.350 -0.008 0.000 0.195 191 E C 1.058 177.384 176.600 -0.456 0.000 0.990 191 E CA 0.984 57.104 56.400 -0.467 0.000 0.821 191 E CB -0.164 29.109 29.700 -0.711 0.000 0.750 191 E HN 0.492 nan 8.360 nan 0.000 0.477 192 F N -0.629 119.329 119.950 0.012 0.000 2.695 192 F HA 0.335 4.858 4.527 -0.008 0.000 0.303 192 F C 1.540 177.367 175.800 0.046 0.000 1.091 192 F CA 0.245 58.263 58.000 0.029 0.000 1.300 192 F CB 0.121 39.143 39.000 0.037 0.000 1.071 192 F HN 0.017 nan 8.300 nan 0.000 0.578 193 G N 0.776 109.660 108.800 0.140 0.000 2.176 193 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.252 193 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.252 193 G C 0.002 175.002 174.900 0.166 0.000 1.024 193 G CA 0.144 45.316 45.100 0.120 0.000 0.755 193 G HN 0.332 nan 8.290 nan 0.000 0.507 194 D N 0.643 121.169 120.400 0.209 0.000 2.520 194 D HA 0.149 4.785 4.640 -0.008 0.000 0.243 194 D C -0.023 176.417 176.300 0.233 0.000 1.160 194 D CA -0.669 53.486 54.000 0.258 0.000 0.877 194 D CB 1.117 42.055 40.800 0.230 0.000 1.150 194 D HN 0.262 nan 8.370 nan 0.000 0.494 195 P HA -0.108 nan 4.420 nan 0.000 0.245 195 P C 1.242 178.686 177.300 0.240 0.000 1.212 195 P CA 0.138 63.367 63.100 0.215 0.000 0.774 195 P CB 0.040 31.850 31.700 0.184 0.000 0.999 196 Y N 3.141 123.531 120.300 0.150 0.000 2.069 196 Y HA -0.187 4.358 4.550 -0.008 0.000 0.278 196 Y C -0.705 175.279 175.900 0.140 0.000 1.175 196 Y CA 2.379 60.545 58.100 0.110 0.000 1.134 196 Y CB -1.999 36.501 38.460 0.066 0.000 0.965 196 Y HN 0.075 nan 8.280 nan 0.000 0.498 197 P HA -0.124 nan 4.420 nan 0.000 0.215 197 P C 1.269 178.703 177.300 0.223 0.000 1.157 197 P CA 2.256 65.546 63.100 0.317 0.000 0.868 197 P CB -0.010 31.861 31.700 0.284 0.000 0.788 198 D N -0.850 119.620 120.400 0.115 0.000 2.144 198 D HA -0.164 4.472 4.640 -0.008 0.000 0.199 198 D C 2.073 178.362 176.300 -0.018 0.000 0.984 198 D CA 1.117 55.154 54.000 0.062 0.000 0.834 198 D CB -0.516 40.313 40.800 0.048 0.000 0.955 198 D HN 0.318 nan 8.370 nan 0.000 0.465 199 Q N -0.306 119.402 119.800 -0.154 0.000 2.119 199 Q HA -0.104 4.231 4.340 -0.008 0.000 0.201 199 Q C 2.207 177.908 176.000 -0.499 0.000 0.972 199 Q CA 0.522 56.037 55.803 -0.481 0.000 0.847 199 Q CB -0.098 28.272 28.738 -0.614 0.000 0.903 199 Q HN 0.209 nan 8.270 nan 0.000 0.433 200 L N 0.162 121.014 121.223 -0.619 0.000 2.093 200 L HA -0.169 4.166 4.340 -0.008 0.000 0.208 200 L C 2.086 178.708 176.870 -0.413 0.000 1.085 200 L CA 1.854 56.236 54.840 -0.764 0.000 0.755 200 L CB -0.533 40.911 42.059 -1.025 0.000 0.904 200 L HN 0.245 nan 8.230 nan 0.000 0.435 201 H N -1.023 117.895 119.070 -0.253 0.000 2.389 201 H HA -0.129 4.423 4.556 -0.008 0.000 0.299 201 H C 1.995 177.299 175.328 -0.041 0.000 1.081 201 H CA 1.510 57.491 56.048 -0.112 0.000 1.345 201 H CB 0.289 30.023 29.762 -0.048 0.000 1.393 201 H HN 0.415 nan 8.280 nan 0.000 0.520 202 E N 0.875 121.123 120.200 0.079 0.000 2.072 202 E HA -0.091 4.254 4.350 -0.008 0.000 0.191 202 E C 2.392 179.076 176.600 0.140 0.000 0.985 202 E CA 1.065 57.547 56.400 0.137 0.000 0.801 202 E CB -0.039 29.800 29.700 0.232 0.000 0.750 202 E HN 0.098 nan 8.360 nan 0.000 0.452 203 S N 0.057 115.837 115.700 0.132 0.000 2.359 203 S HA -0.186 4.279 4.470 -0.008 0.000 0.224 203 S C 1.985 176.549 174.600 -0.060 0.000 1.035 203 S CA 1.180 59.466 58.200 0.143 0.000 1.018 203 S CB -0.568 62.756 63.200 0.206 0.000 0.876 203 S HN 0.520 nan 8.310 nan 0.000 0.448 204 A N 2.043 124.778 122.820 -0.141 0.000 1.883 204 A HA -0.168 4.148 4.320 -0.008 0.000 0.217 204 A C 2.080 179.402 177.584 -0.438 0.000 1.186 204 A CA 1.717 53.599 52.037 -0.259 0.000 0.624 204 A CB -0.559 18.373 19.000 -0.114 0.000 0.822 204 A HN 0.335 nan 8.150 nan 0.000 0.444 205 K N 0.162 120.434 120.400 -0.213 0.000 2.032 205 K HA -0.109 4.207 4.320 -0.008 0.000 0.209 205 K C 1.938 178.413 176.600 -0.209 0.000 1.048 205 K CA 1.795 57.955 56.287 -0.211 0.000 0.927 205 K CB -0.604 31.905 32.500 0.016 0.000 0.712 205 K HN 0.521 nan 8.250 nan 0.000 0.441 206 L N 0.518 121.680 121.223 -0.102 0.000 2.046 206 L HA -0.169 4.166 4.340 -0.008 0.000 0.208 206 L C 2.597 179.393 176.870 -0.122 0.000 1.077 206 L CA 1.077 55.877 54.840 -0.067 0.000 0.747 206 L CB -0.325 41.742 42.059 0.014 0.000 0.896 206 L HN 0.128 nan 8.230 nan 0.000 0.432 207 I N -0.359 120.107 120.570 -0.174 0.000 2.233 207 I HA -0.228 3.938 4.170 -0.008 0.000 0.243 207 I C 2.800 178.763 176.117 -0.257 0.000 1.093 207 I CA 1.072 62.260 61.300 -0.187 0.000 1.380 207 I CB -0.425 37.453 38.000 -0.204 0.000 1.067 207 I HN 0.167 nan 8.210 nan 0.000 0.413 208 A N 0.323 122.893 122.820 -0.416 0.000 1.877 208 A HA -0.271 4.044 4.320 -0.008 0.000 0.216 208 A C 2.342 179.744 177.584 -0.303 0.000 1.186 208 A CA 1.966 53.726 52.037 -0.462 0.000 0.620 208 A CB -0.707 17.758 19.000 -0.892 0.000 0.822 208 A HN 0.500 nan 8.150 nan 0.000 0.443 209 E N -0.394 119.651 120.200 -0.258 0.000 2.058 209 E HA -0.156 4.190 4.350 -0.008 0.000 0.194 209 E C 2.080 178.605 176.600 -0.125 0.000 0.997 209 E CA 1.280 57.590 56.400 -0.151 0.000 0.801 209 E CB -0.493 29.144 29.700 -0.105 0.000 0.746 209 E HN 0.488 nan 8.360 nan 0.000 0.450 210 G N 0.412 109.139 108.800 -0.121 0.000 2.432 210 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.219 210 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.219 210 G C 1.510 176.343 174.900 -0.111 0.000 1.135 210 G CA 0.815 45.859 45.100 -0.093 0.000 0.767 210 G HN 0.405 nan 8.290 nan 0.000 0.550 211 A N -0.426 122.301 122.820 -0.154 0.000 2.218 211 A HA 0.481 4.797 4.320 -0.008 0.000 0.209 211 A C 1.924 179.380 177.584 -0.213 0.000 1.168 211 A CA 1.221 53.148 52.037 -0.184 0.000 0.804 211 A CB -0.344 18.517 19.000 -0.231 0.000 0.834 211 A HN 1.581 nan 8.150 nan 0.000 0.482 212 G N -0.955 107.734 108.800 -0.185 0.000 2.198 212 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.257 212 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.257 212 G C -0.010 174.764 174.900 -0.210 0.000 1.042 212 G CA 0.198 45.201 45.100 -0.163 0.000 0.791 212 G HN 0.772 nan 8.290 nan 0.000 0.502 213 V N 1.429 121.187 119.914 -0.260 0.000 2.364 213 V HA 0.477 4.592 4.120 -0.008 0.000 0.272 213 V C 1.518 177.547 176.094 -0.110 0.000 1.036 213 V CA 0.530 62.660 62.300 -0.283 0.000 0.880 213 V CB 1.379 32.956 31.823 -0.410 0.000 0.991 213 V HN 0.771 nan 8.190 nan 0.000 0.460 214 S N 3.075 118.744 115.700 -0.052 0.000 2.458 214 S HA 0.177 4.642 4.470 -0.008 0.000 0.223 214 S C 0.530 175.175 174.600 0.075 0.000 1.019 214 S CA -0.013 58.203 58.200 0.027 0.000 0.937 214 S CB 0.205 63.408 63.200 0.005 0.000 0.788 214 S HN 0.683 nan 8.310 nan 0.000 0.511 215 E N 1.561 121.783 120.200 0.037 0.000 2.092 215 E HA 0.453 4.799 4.350 -0.008 0.000 0.271 215 E C -1.227 175.373 176.600 -0.000 0.000 0.919 215 E CA -0.499 55.894 56.400 -0.012 0.000 0.760 215 E CB 1.207 30.876 29.700 -0.052 0.000 1.106 215 E HN 0.696 nan 8.360 nan 0.000 0.408 216 Y N 0.269 120.475 120.300 -0.156 0.000 2.655 216 Y HA 0.813 5.358 4.550 -0.008 0.000 0.336 216 Y C -1.581 174.230 175.900 -0.148 0.000 1.154 216 Y CA -1.257 56.737 58.100 -0.178 0.000 1.055 216 Y CB 1.113 39.475 38.460 -0.164 0.000 1.295 216 Y HN 0.368 nan 8.280 nan 0.000 0.465 217 A N 0.916 123.643 122.820 -0.156 0.000 2.587 217 A HA 0.779 5.095 4.320 -0.008 0.000 0.293 217 A C -2.108 175.395 177.584 -0.134 0.000 1.087 217 A CA -0.836 51.071 52.037 -0.217 0.000 0.692 217 A CB 1.632 20.546 19.000 -0.145 0.000 1.291 217 A HN 0.835 nan 8.150 nan 0.000 0.407 218 V N 0.857 120.648 119.914 -0.205 0.000 2.417 218 V HA 0.762 4.877 4.120 -0.008 0.000 0.291 218 V C 0.668 176.538 176.094 -0.373 0.000 1.024 218 V CA 0.405 62.477 62.300 -0.380 0.000 0.861 218 V CB 1.422 32.823 31.823 -0.704 0.000 0.985 218 V HN 1.391 nan 8.190 nan 0.000 0.436 219 G N 2.967 111.492 108.800 -0.459 0.000 2.680 219 G HA2 0.695 4.651 3.960 -0.008 0.000 0.290 219 G HA3 0.695 4.651 3.960 -0.008 0.000 0.290 219 G C -2.110 172.462 174.900 -0.546 0.000 1.355 219 G CA -0.651 44.241 45.100 -0.347 0.000 0.903 219 G HN 0.556 nan 8.290 nan 0.000 0.474 220 W N -0.410 120.897 121.300 0.013 0.000 2.736 220 W HA 0.677 5.331 4.660 -0.010 0.000 0.355 220 W C 0.218 176.771 176.519 0.057 0.000 1.102 220 W CA -0.562 56.807 57.345 0.039 0.000 1.164 220 W CB 2.028 31.534 29.460 0.076 0.000 1.422 220 W HN 0.770 nan 8.180 nan 0.000 0.572 221 Q N -0.903 119.099 119.800 0.336 0.000 2.590 221 Q HA 0.555 4.891 4.340 -0.008 0.000 0.295 221 Q C -0.353 175.661 176.000 0.023 0.000 0.973 221 Q CA -0.859 55.037 55.803 0.155 0.000 0.768 221 Q CB 1.707 30.516 28.738 0.118 0.000 1.479 221 Q HN 0.452 nan 8.270 nan 0.000 0.419 222 S N -0.710 114.942 115.700 -0.082 0.000 3.635 222 S HA -0.233 4.232 4.470 -0.008 0.000 0.328 222 S C -0.098 174.386 174.600 -0.192 0.000 1.135 222 S CA 1.424 59.499 58.200 -0.208 0.000 0.942 222 S CB -2.015 60.918 63.200 -0.444 0.000 0.930 222 S HN 0.759 nan 8.310 nan 0.000 0.512 223 E N 0.850 120.945 120.200 -0.174 0.000 2.415 223 E HA 0.459 4.804 4.350 -0.008 0.000 0.262 223 E C 0.904 177.036 176.600 -0.780 0.000 1.038 223 E CA -0.064 56.043 56.400 -0.488 0.000 0.921 223 E CB 0.380 29.807 29.700 -0.455 0.000 0.950 223 E HN 0.359 nan 8.360 nan 0.000 0.438 224 G N 1.274 109.129 108.800 -1.575 0.000 2.580 224 G HA2 0.057 4.012 3.960 -0.008 0.000 0.278 224 G HA3 0.057 4.012 3.960 -0.008 0.000 0.278 224 G C -0.677 173.760 174.900 -0.772 0.000 1.212 224 G CA -0.779 43.800 45.100 -0.868 0.000 0.939 224 G HN 0.750 nan 8.290 nan 0.000 0.513 225 N N -0.463 118.082 118.700 -0.258 0.000 2.501 225 N HA 0.435 5.170 4.740 -0.008 0.000 0.245 225 N C -0.569 174.986 175.510 0.075 0.000 0.974 225 N CA -0.380 52.597 53.050 -0.121 0.000 0.941 225 N CB 0.852 39.300 38.487 -0.064 0.000 1.122 225 N HN 0.629 nan 8.380 nan 0.000 0.507 226 T N 0.404 115.081 114.554 0.206 0.000 2.883 226 T HA 0.421 4.767 4.350 -0.008 0.000 0.301 226 T C -1.976 172.858 174.700 0.223 0.000 1.158 226 T CA -1.177 61.088 62.100 0.275 0.000 1.007 226 T CB 1.796 70.921 68.868 0.428 0.000 1.186 226 T HN 0.233 nan 8.240 nan 0.000 0.499 227 P HA 0.035 nan 4.420 nan 0.000 0.222 227 P C 0.008 177.378 177.300 0.116 0.000 1.147 227 P CA 0.736 63.903 63.100 0.112 0.000 0.790 227 P CB -0.139 31.607 31.700 0.076 0.000 0.780 228 D N 1.262 121.740 120.400 0.131 0.000 2.264 228 D HA 0.180 4.815 4.640 -0.008 0.000 0.249 228 D C -2.325 174.057 176.300 0.138 0.000 1.070 228 D CA -2.188 51.861 54.000 0.082 0.000 0.912 228 D CB 0.698 41.506 40.800 0.014 0.000 1.193 228 D HN 0.098 nan 8.370 nan 0.000 0.427 229 P HA 0.070 nan 4.420 nan 0.000 0.269 229 P C -1.023 176.336 177.300 0.098 0.000 1.209 229 P CA -0.237 62.943 63.100 0.134 0.000 0.776 229 P CB 0.459 32.195 31.700 0.061 0.000 0.876 230 W N 1.577 122.846 121.300 -0.052 0.000 2.578 230 W HA 0.427 5.085 4.660 -0.004 0.000 0.353 230 W C 0.216 176.644 176.519 -0.152 0.000 1.088 230 W CA -0.719 56.567 57.345 -0.098 0.000 1.235 230 W CB 0.490 29.912 29.460 -0.063 0.000 1.362 230 W HN 0.189 nan 8.180 nan 0.000 0.592 231 L N 2.702 123.858 121.223 -0.113 0.000 2.540 231 L HA 0.318 4.653 4.340 -0.008 0.000 0.276 231 L C 0.911 177.660 176.870 -0.202 0.000 1.212 231 L CA 0.619 55.220 54.840 -0.398 0.000 0.893 231 L CB -0.616 40.726 42.059 -1.197 0.000 1.138 231 L HN 0.582 nan 8.230 nan 0.000 0.491 232 G N 3.411 112.218 108.800 0.012 0.000 2.818 232 G HA2 0.712 4.667 3.960 -0.008 0.000 0.286 232 G HA3 0.712 4.667 3.960 -0.008 0.000 0.286 232 G C -2.798 172.351 174.900 0.414 0.000 1.364 232 G CA -0.845 44.410 45.100 0.259 0.000 0.938 232 G HN 0.427 nan 8.290 nan 0.000 0.490 233 P HA 0.254 nan 4.420 nan 0.000 0.276 233 P C -0.970 176.478 177.300 0.247 0.000 1.244 233 P CA -0.227 63.004 63.100 0.218 0.000 0.801 233 P CB 1.651 33.436 31.700 0.141 0.000 1.006 234 D N -0.186 120.318 120.400 0.173 0.000 2.345 234 D HA 0.055 4.691 4.640 -0.008 0.000 0.247 234 D C 1.534 177.896 176.300 0.102 0.000 1.108 234 D CA -0.615 53.474 54.000 0.149 0.000 0.894 234 D CB 0.911 41.763 40.800 0.087 0.000 1.203 234 D HN 0.137 nan 8.370 nan 0.000 0.430 235 V N 1.296 121.267 119.914 0.096 0.000 2.453 235 V HA -0.315 3.800 4.120 -0.008 0.000 0.252 235 V C 1.800 177.931 176.094 0.062 0.000 1.068 235 V CA 1.634 63.991 62.300 0.095 0.000 1.070 235 V CB -1.154 30.747 31.823 0.130 0.000 0.664 235 V HN 0.642 nan 8.190 nan 0.000 0.461 236 Q N 0.285 120.090 119.800 0.007 0.000 2.046 236 Q HA -0.160 4.176 4.340 -0.008 0.000 0.200 236 Q C 2.201 178.185 176.000 -0.028 0.000 0.975 236 Q CA 1.915 57.691 55.803 -0.045 0.000 0.836 236 Q CB -0.290 28.405 28.738 -0.072 0.000 0.896 236 Q HN 0.696 nan 8.270 nan 0.000 0.428 237 D N 0.537 120.940 120.400 0.006 0.000 2.123 237 D HA -0.123 4.513 4.640 -0.008 0.000 0.200 237 D C 1.929 178.252 176.300 0.039 0.000 0.976 237 D CA 0.644 54.656 54.000 0.021 0.000 0.831 237 D CB -0.091 40.731 40.800 0.038 0.000 0.974 237 D HN 0.099 nan 8.370 nan 0.000 0.469 238 L N 1.257 122.511 121.223 0.052 0.000 2.042 238 L HA -0.144 4.191 4.340 -0.008 0.000 0.210 238 L C 2.178 179.092 176.870 0.073 0.000 1.076 238 L CA 1.774 56.655 54.840 0.069 0.000 0.749 238 L CB -1.020 41.077 42.059 0.064 0.000 0.893 238 L HN -0.077 nan 8.230 nan 0.000 0.432 239 T N -0.487 114.070 114.554 0.004 0.000 2.708 239 T HA -0.229 4.117 4.350 -0.008 0.000 0.266 239 T C 2.023 176.673 174.700 -0.083 0.000 1.037 239 T CA 1.768 63.765 62.100 -0.172 0.000 1.146 239 T CB -0.245 68.419 68.868 -0.338 0.000 0.865 239 T HN 0.347 nan 8.240 nan 0.000 0.435 240 R N 0.668 121.150 120.500 -0.029 0.000 2.081 240 R HA -0.131 4.205 4.340 -0.008 0.000 0.235 240 R C 2.281 178.686 176.300 0.175 0.000 1.131 240 R CA 1.913 58.057 56.100 0.073 0.000 0.960 240 R CB -0.353 29.962 30.300 0.026 0.000 0.856 240 R HN 0.329 nan 8.270 nan 0.000 0.436 241 D N 0.079 120.555 120.400 0.126 0.000 2.097 241 D HA -0.155 4.481 4.640 -0.008 0.000 0.195 241 D C 1.974 178.376 176.300 0.170 0.000 0.989 241 D CA 1.217 55.290 54.000 0.123 0.000 0.827 241 D CB -0.032 40.823 40.800 0.090 0.000 0.966 241 D HN 0.249 nan 8.370 nan 0.000 0.456 242 L N -0.562 120.812 121.223 0.251 0.000 2.083 242 L HA -0.109 4.227 4.340 -0.008 0.000 0.209 242 L C 2.280 179.408 176.870 0.429 0.000 1.083 242 L CA 0.860 55.924 54.840 0.373 0.000 0.752 242 L CB -0.533 41.826 42.059 0.499 0.000 0.899 242 L HN 0.129 nan 8.230 nan 0.000 0.433 243 F N 1.143 121.319 119.950 0.376 0.000 2.134 243 F HA -0.201 4.320 4.527 -0.009 0.000 0.299 243 F C 2.367 178.229 175.800 0.103 0.000 1.097 243 F CA 1.656 59.840 58.000 0.307 0.000 1.264 243 F CB -0.156 39.010 39.000 0.277 0.000 1.001 243 F HN 0.041 nan 8.300 nan 0.000 0.479 244 E N -0.157 120.038 120.200 -0.009 0.000 2.110 244 E HA -0.276 4.070 4.350 -0.008 0.000 0.193 244 E C 2.172 178.663 176.600 -0.180 0.000 0.988 244 E CA 1.480 57.795 56.400 -0.142 0.000 0.804 244 E CB -0.288 29.427 29.700 0.024 0.000 0.745 244 E HN 0.722 nan 8.360 nan 0.000 0.458 245 Q N 0.480 120.221 119.800 -0.098 0.000 2.163 245 Q HA -0.033 4.302 4.340 -0.008 0.000 0.198 245 Q C 1.444 177.325 176.000 -0.199 0.000 0.954 245 Q CA 1.025 56.764 55.803 -0.106 0.000 0.851 245 Q CB 0.152 28.873 28.738 -0.028 0.000 0.928 245 Q HN 0.001 nan 8.270 nan 0.000 0.459 246 K N -0.594 119.617 120.400 -0.315 0.000 2.438 246 K HA 0.207 4.523 4.320 -0.008 0.000 0.206 246 K C 0.263 176.465 176.600 -0.664 0.000 1.081 246 K CA 0.361 56.338 56.287 -0.517 0.000 1.053 246 K CB 1.522 33.608 32.500 -0.690 0.000 0.908 246 K HN 0.377 nan 8.250 nan 0.000 0.556 247 G N 2.186 110.611 108.800 -0.625 0.000 2.221 247 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.265 247 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.265 247 G C -0.253 174.537 174.900 -0.182 0.000 1.041 247 G CA 0.019 44.802 45.100 -0.528 0.000 0.807 247 G HN 0.209 nan 8.290 nan 0.000 0.502 248 Y N -0.241 120.110 120.300 0.085 0.000 2.702 248 Y HA 0.204 4.749 4.550 -0.009 0.000 0.336 248 Y C 1.877 177.857 175.900 0.133 0.000 1.235 248 Y CA 0.889 58.974 58.100 -0.024 0.000 1.492 248 Y CB 0.479 38.697 38.460 -0.403 0.000 1.308 248 Y HN 0.357 nan 8.280 nan 0.000 0.589 249 Q N 1.592 121.504 119.800 0.187 0.000 2.408 249 Q HA 0.388 4.724 4.340 -0.008 0.000 0.205 249 Q C -0.128 175.961 176.000 0.148 0.000 0.919 249 Q CA 0.439 56.347 55.803 0.175 0.000 0.932 249 Q CB 0.538 29.344 28.738 0.113 0.000 1.058 249 Q HN 0.683 nan 8.270 nan 0.000 0.517 250 A N 0.286 123.128 122.820 0.036 0.000 2.574 250 A HA 0.685 5.000 4.320 -0.008 0.000 0.297 250 A C -1.755 175.703 177.584 -0.210 0.000 1.062 250 A CA -0.544 51.536 52.037 0.071 0.000 0.686 250 A CB 1.031 20.091 19.000 0.100 0.000 1.285 250 A HN 0.123 nan 8.150 nan 0.000 0.403 251 F N 0.949 120.916 119.950 0.028 0.000 2.529 251 F HA 0.570 5.096 4.527 -0.003 0.000 0.320 251 F C -0.126 175.546 175.800 -0.213 0.000 1.118 251 F CA -0.598 57.304 58.000 -0.163 0.000 0.915 251 F CB 2.586 41.501 39.000 -0.142 0.000 1.161 251 F HN 0.328 nan 8.300 nan 0.000 0.445 252 V N 4.093 123.870 119.914 -0.229 0.000 2.384 252 V HA 0.344 4.459 4.120 -0.008 0.000 0.287 252 V C -1.055 174.852 176.094 -0.312 0.000 1.020 252 V CA -0.989 61.214 62.300 -0.163 0.000 0.850 252 V CB 1.037 32.788 31.823 -0.120 0.000 0.987 252 V HN 0.488 nan 8.190 nan 0.000 0.436 253 Y N 3.299 123.518 120.300 -0.135 0.000 2.331 253 Y HA 0.573 5.119 4.550 -0.008 0.000 0.338 253 Y C 0.135 175.963 175.900 -0.120 0.000 0.992 253 Y CA -0.897 57.139 58.100 -0.107 0.000 1.121 253 Y CB 1.858 40.262 38.460 -0.094 0.000 1.184 253 Y HN 0.336 nan 8.280 nan 0.000 0.469 254 V N 6.322 126.167 119.914 -0.114 0.000 2.284 254 V HA 0.289 4.405 4.120 -0.008 0.000 0.274 254 V C -2.399 173.472 176.094 -0.371 0.000 1.023 254 V CA -1.940 60.109 62.300 -0.418 0.000 0.808 254 V CB 1.315 32.763 31.823 -0.625 0.000 1.035 254 V HN 0.566 nan 8.190 nan 0.000 0.445 255 P HA 0.128 nan 4.420 nan 0.000 0.225 255 P C 1.039 178.384 177.300 0.074 0.000 1.813 255 P CA 0.196 63.361 63.100 0.108 0.000 1.013 255 P CB 0.940 32.856 31.700 0.360 0.000 1.961 256 V N 2.243 122.010 119.914 -0.245 0.000 2.546 256 V HA -0.195 3.920 4.120 -0.008 0.000 0.254 256 V C 2.081 178.279 176.094 0.174 0.000 1.076 256 V CA 2.783 64.988 62.300 -0.159 0.000 1.087 256 V CB -1.097 30.540 31.823 -0.310 0.000 0.674 256 V HN 0.456 nan 8.190 nan 0.000 0.470 257 G N -1.372 107.444 108.800 0.028 0.000 2.598 257 G HA2 -0.043 3.912 3.960 -0.008 0.000 0.215 257 G HA3 -0.043 3.912 3.960 -0.008 0.000 0.215 257 G C 0.322 175.077 174.900 -0.241 0.000 1.131 257 G CA 0.084 45.139 45.100 -0.075 0.000 0.785 257 G HN 0.502 nan 8.290 nan 0.000 0.539 258 F N -0.902 119.207 119.950 0.265 0.000 2.458 258 F HA 0.446 4.969 4.527 -0.007 0.000 0.330 258 F C 0.844 176.805 175.800 0.268 0.000 1.082 258 F CA -1.178 56.973 58.000 0.252 0.000 0.995 258 F CB 2.157 41.280 39.000 0.204 0.000 1.170 258 F HN -0.117 nan 8.300 nan 0.000 0.478 259 V N -1.210 118.926 119.914 0.369 0.000 3.477 259 V HA 0.774 4.889 4.120 -0.008 0.000 0.297 259 V C 0.206 176.292 176.094 -0.013 0.000 1.433 259 V CA 0.295 62.686 62.300 0.151 0.000 1.052 259 V CB -0.313 31.637 31.823 0.211 0.000 0.895 259 V HN 0.755 nan 8.190 nan 0.000 0.438 260 A N -0.341 122.467 122.820 -0.019 0.000 2.594 260 A HA 0.737 5.052 4.320 -0.008 0.000 0.291 260 A C -1.420 176.016 177.584 -0.247 0.000 1.105 260 A CA -0.450 51.444 52.037 -0.239 0.000 0.694 260 A CB 1.229 19.882 19.000 -0.578 0.000 1.291 260 A HN 0.110 nan 8.150 nan 0.000 0.410 261 D N 2.180 122.474 120.400 -0.177 0.000 2.600 261 D HA 0.323 4.959 4.640 -0.008 0.000 0.226 261 D C 0.028 176.360 176.300 0.053 0.000 1.119 261 D CA 0.706 54.687 54.000 -0.032 0.000 1.051 261 D CB -0.429 40.392 40.800 0.035 0.000 1.106 261 D HN 0.405 nan 8.370 nan 0.000 0.491 262 H N 0.092 119.202 119.070 0.067 0.000 2.850 262 H HA 0.199 4.750 4.556 -0.008 0.000 0.297 262 H C 1.191 176.527 175.328 0.014 0.000 1.508 262 H CA -0.942 55.152 56.048 0.077 0.000 1.513 262 H CB 0.334 30.168 29.762 0.120 0.000 1.803 262 H HN 0.032 nan 8.280 nan 0.000 0.830 263 L N 0.847 122.169 121.223 0.165 0.000 2.079 263 L HA -0.168 4.167 4.340 -0.008 0.000 0.210 263 L C 1.737 178.587 176.870 -0.032 0.000 1.081 263 L CA 1.712 56.539 54.840 -0.021 0.000 0.752 263 L CB -0.405 41.566 42.059 -0.147 0.000 0.896 263 L HN 0.504 nan 8.230 nan 0.000 0.433 264 E N -1.164 118.978 120.200 -0.096 0.000 2.118 264 E HA -0.175 4.170 4.350 -0.008 0.000 0.195 264 E C 2.134 178.513 176.600 -0.369 0.000 0.992 264 E CA 1.534 57.745 56.400 -0.316 0.000 0.804 264 E CB -0.251 29.029 29.700 -0.700 0.000 0.741 264 E HN 0.391 nan 8.360 nan 0.000 0.458 265 V N -0.019 119.715 119.914 -0.301 0.000 2.436 265 V HA -0.076 4.039 4.120 -0.008 0.000 0.240 265 V C 2.089 178.155 176.094 -0.047 0.000 1.040 265 V CA 0.874 63.074 62.300 -0.167 0.000 1.052 265 V CB -0.325 31.451 31.823 -0.079 0.000 0.707 265 V HN 0.206 nan 8.190 nan 0.000 0.469 266 L N -1.458 119.764 121.223 -0.001 0.000 2.131 266 L HA -0.181 4.154 4.340 -0.008 0.000 0.210 266 L C 2.339 179.240 176.870 0.052 0.000 1.092 266 L CA 1.929 56.790 54.840 0.036 0.000 0.759 266 L CB -0.435 41.661 42.059 0.061 0.000 0.903 266 L HN 0.402 nan 8.230 nan 0.000 0.435 267 Y N 0.068 120.313 120.300 -0.091 0.000 2.472 267 Y HA -0.032 4.512 4.550 -0.009 0.000 0.288 267 Y C 2.231 178.103 175.900 -0.047 0.000 1.154 267 Y CA 0.659 58.719 58.100 -0.066 0.000 1.238 267 Y CB 0.210 38.591 38.460 -0.131 0.000 1.287 267 Y HN 0.055 nan 8.280 nan 0.000 0.524 268 D N -0.240 120.168 120.400 0.014 0.000 2.264 268 D HA -0.137 4.498 4.640 -0.008 0.000 0.208 268 D C 1.228 177.425 176.300 -0.172 0.000 0.966 268 D CA 1.046 54.999 54.000 -0.078 0.000 0.864 268 D CB 0.026 40.780 40.800 -0.077 0.000 0.933 268 D HN 0.427 nan 8.370 nan 0.000 0.499 269 N N 0.230 118.830 118.700 -0.167 0.000 2.517 269 N HA -0.058 4.678 4.740 -0.008 0.000 0.202 269 N C 1.046 176.395 175.510 -0.268 0.000 1.042 269 N CA 0.417 53.346 53.050 -0.201 0.000 0.952 269 N CB -0.082 38.362 38.487 -0.071 0.000 1.211 269 N HN -0.029 nan 8.380 nan 0.000 0.458 270 D N 0.046 120.345 120.400 -0.169 0.000 2.311 270 D HA -0.134 4.502 4.640 -0.008 0.000 0.212 270 D C 1.270 177.296 176.300 -0.456 0.000 0.972 270 D CA 0.917 54.740 54.000 -0.296 0.000 0.887 270 D CB 0.082 40.834 40.800 -0.081 0.000 0.915 270 D HN 0.371 nan 8.370 nan 0.000 0.497 271 Y N 0.630 120.597 120.300 -0.555 0.000 2.583 271 Y HA 0.156 4.699 4.550 -0.012 0.000 0.270 271 Y C 1.926 177.470 175.900 -0.594 0.000 1.113 271 Y CA 0.568 58.276 58.100 -0.652 0.000 1.307 271 Y CB 0.011 37.853 38.460 -1.029 0.000 1.369 271 Y HN -0.226 nan 8.280 nan 0.000 0.506 272 E N -0.326 119.396 120.200 -0.797 0.000 2.085 272 E HA -0.232 4.113 4.350 -0.008 0.000 0.194 272 E C 2.156 178.414 176.600 -0.570 0.000 0.994 272 E CA 1.680 57.667 56.400 -0.688 0.000 0.801 272 E CB -0.350 29.152 29.700 -0.330 0.000 0.743 272 E HN 0.452 nan 8.360 nan 0.000 0.453 273 C N 0.634 119.620 119.300 -0.524 0.000 2.475 273 C HA -0.019 4.436 4.460 -0.008 0.000 0.279 273 C C 2.533 177.230 174.990 -0.488 0.000 1.322 273 C CA 0.443 59.173 59.018 -0.481 0.000 1.734 273 C CB -0.438 26.874 27.740 -0.713 0.000 2.005 273 C HN 0.321 nan 8.230 nan 0.000 0.495 274 K N 1.436 121.393 120.400 -0.738 0.000 2.147 274 K HA -0.072 4.244 4.320 -0.008 0.000 0.205 274 K C 1.682 177.968 176.600 -0.523 0.000 1.049 274 K CA 1.390 57.220 56.287 -0.762 0.000 0.936 274 K CB -0.538 31.341 32.500 -1.035 0.000 0.722 274 K HN 0.286 nan 8.250 nan 0.000 0.446 275 V N -0.025 119.520 119.914 -0.615 0.000 2.343 275 V HA -0.235 3.880 4.120 -0.008 0.000 0.247 275 V C 2.218 178.106 176.094 -0.343 0.000 1.051 275 V CA 1.780 63.779 62.300 -0.502 0.000 1.036 275 V CB -0.279 31.169 31.823 -0.624 0.000 0.654 275 V HN 0.171 nan 8.190 nan 0.000 0.451 276 V N 0.715 120.429 119.914 -0.335 0.000 2.307 276 V HA -0.239 3.877 4.120 -0.008 0.000 0.245 276 V C 2.793 178.726 176.094 -0.269 0.000 1.045 276 V CA 2.482 64.620 62.300 -0.269 0.000 1.024 276 V CB -1.239 30.433 31.823 -0.252 0.000 0.651 276 V HN 0.827 nan 8.190 nan 0.000 0.449 277 T N -2.170 112.240 114.554 -0.239 0.000 2.788 277 T HA -0.225 4.120 4.350 -0.008 0.000 0.268 277 T C 1.566 176.168 174.700 -0.164 0.000 1.044 277 T CA 1.668 63.666 62.100 -0.169 0.000 1.139 277 T CB -0.466 68.427 68.868 0.041 0.000 0.867 277 T HN 0.365 nan 8.240 nan 0.000 0.454 278 D N 1.363 121.655 120.400 -0.181 0.000 2.144 278 D HA -0.036 4.599 4.640 -0.008 0.000 0.200 278 D C 1.917 178.123 176.300 -0.158 0.000 0.978 278 D CA 1.105 55.012 54.000 -0.156 0.000 0.833 278 D CB -0.643 40.056 40.800 -0.167 0.000 0.961 278 D HN 0.464 nan 8.370 nan 0.000 0.470 279 D N 0.013 120.302 120.400 -0.185 0.000 2.144 279 D HA -0.101 4.534 4.640 -0.008 0.000 0.199 279 D C 1.926 178.108 176.300 -0.196 0.000 0.984 279 D CA 0.748 54.649 54.000 -0.165 0.000 0.834 279 D CB -0.020 40.685 40.800 -0.159 0.000 0.955 279 D HN 0.392 nan 8.370 nan 0.000 0.465 280 I N -4.375 116.004 120.570 -0.319 0.000 3.793 280 I HA 0.365 4.530 4.170 -0.008 0.000 0.315 280 I C 1.330 177.190 176.117 -0.427 0.000 1.275 280 I CA 0.518 61.484 61.300 -0.557 0.000 1.214 280 I CB -0.081 37.173 38.000 -1.243 0.000 1.018 280 I HN 0.102 nan 8.210 nan 0.000 0.439 281 G N 1.670 110.340 108.800 -0.217 0.000 2.143 281 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.248 281 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.248 281 G C 0.266 175.144 174.900 -0.036 0.000 0.991 281 G CA 0.110 45.154 45.100 -0.093 0.000 0.689 281 G HN 0.930 nan 8.290 nan 0.000 0.522 282 A N -0.392 122.404 122.820 -0.040 0.000 2.269 282 A HA 0.876 5.191 4.320 -0.008 0.000 0.319 282 A C 0.665 178.306 177.584 0.095 0.000 1.110 282 A CA 0.473 52.575 52.037 0.108 0.000 0.847 282 A CB 1.039 20.221 19.000 0.302 0.000 1.161 282 A HN 0.922 nan 8.150 nan 0.000 0.497 283 S N -0.336 115.433 115.700 0.115 0.000 2.586 283 S HA 0.431 4.897 4.470 -0.008 0.000 0.274 283 S C -0.944 173.652 174.600 -0.006 0.000 1.281 283 S CA -0.005 58.189 58.200 -0.010 0.000 1.035 283 S CB 0.491 63.669 63.200 -0.037 0.000 0.962 283 S HN 0.534 nan 8.310 nan 0.000 0.512 284 Y N 2.802 122.918 120.300 -0.307 0.000 2.331 284 Y HA 0.554 5.100 4.550 -0.006 0.000 0.338 284 Y C -1.536 174.096 175.900 -0.446 0.000 0.992 284 Y CA -0.709 57.283 58.100 -0.181 0.000 1.121 284 Y CB 0.537 38.911 38.460 -0.143 0.000 1.184 284 Y HN 0.599 nan 8.280 nan 0.000 0.469 285 Y N 5.201 125.248 120.300 -0.420 0.000 2.477 285 Y HA 0.629 5.176 4.550 -0.006 0.000 0.347 285 Y C -0.426 175.211 175.900 -0.438 0.000 0.981 285 Y CA -1.218 56.696 58.100 -0.310 0.000 1.033 285 Y CB 1.826 40.178 38.460 -0.180 0.000 1.245 285 Y HN 0.453 nan 8.280 nan 0.000 0.455 286 R N 3.624 124.096 120.500 -0.047 0.000 2.810 286 R HA 0.373 4.708 4.340 -0.008 0.000 0.280 286 R C -3.327 173.079 176.300 0.178 0.000 1.517 286 R CA -1.852 54.276 56.100 0.047 0.000 1.063 286 R CB 1.171 31.506 30.300 0.058 0.000 1.275 286 R HN 0.486 nan 8.270 nan 0.000 0.464 287 P HA 0.005 nan 4.420 nan 0.000 0.269 287 P C -0.438 177.024 177.300 0.270 0.000 1.211 287 P CA -0.231 63.014 63.100 0.242 0.000 0.781 287 P CB 0.587 32.470 31.700 0.305 0.000 0.877 288 E N 1.696 121.982 120.200 0.142 0.000 2.529 288 E HA -0.020 4.325 4.350 -0.008 0.000 0.259 288 E C -0.066 176.602 176.600 0.112 0.000 0.966 288 E CA 0.310 56.778 56.400 0.115 0.000 0.937 288 E CB 0.041 29.779 29.700 0.063 0.000 0.923 288 E HN 0.183 nan 8.360 nan 0.000 0.468 289 M N 6.191 125.880 119.600 0.148 0.000 2.232 289 M HA 0.102 4.578 4.480 -0.008 0.000 0.321 289 M C -1.546 174.675 176.300 -0.131 0.000 1.101 289 M CA -2.167 53.205 55.300 0.121 0.000 1.181 289 M CB -0.396 32.283 32.600 0.132 0.000 1.432 289 M HN 0.373 nan 8.290 nan 0.000 0.457 290 P HA -0.168 nan 4.420 nan 0.000 0.215 290 P C 0.246 177.256 177.300 -0.483 0.000 1.157 290 P CA 1.131 63.674 63.100 -0.928 0.000 0.874 290 P CB 0.131 30.772 31.700 -1.764 0.000 0.790 291 N N -1.820 116.684 118.700 -0.328 0.000 1.170 291 N HA -0.260 4.476 4.740 -0.008 0.000 0.121 291 N C 0.656 176.174 175.510 0.013 0.000 0.786 291 N CA 1.865 54.850 53.050 -0.108 0.000 0.876 291 N CB -1.772 36.685 38.487 -0.050 0.000 1.094 291 N HN 0.191 nan 8.380 nan 0.000 0.586 292 A N 0.866 123.718 122.820 0.052 0.000 2.610 292 A HA 0.170 4.485 4.320 -0.008 0.000 0.286 292 A C 0.262 177.888 177.584 0.068 0.000 1.306 292 A CA -0.109 51.990 52.037 0.104 0.000 0.942 292 A CB 0.002 19.049 19.000 0.078 0.000 1.112 292 A HN 0.324 nan 8.150 nan 0.000 0.527 293 K N 0.751 121.180 120.400 0.048 0.000 2.382 293 K HA 0.127 4.442 4.320 -0.008 0.000 0.275 293 K C -1.812 174.799 176.600 0.018 0.000 1.009 293 K CA -1.380 54.925 56.287 0.030 0.000 0.970 293 K CB 0.609 33.127 32.500 0.030 0.000 0.934 293 K HN -0.025 nan 8.250 nan 0.000 0.479 294 P HA -0.282 nan 4.420 nan 0.000 0.217 294 P C 1.127 178.370 177.300 -0.095 0.000 1.158 294 P CA 1.450 64.492 63.100 -0.096 0.000 0.887 294 P CB 0.192 31.852 31.700 -0.067 0.000 0.792 295 E N -1.755 118.449 120.200 0.006 0.000 2.085 295 E HA -0.234 4.112 4.350 -0.008 0.000 0.194 295 E C 1.826 178.465 176.600 0.064 0.000 0.994 295 E CA 0.964 57.401 56.400 0.060 0.000 0.801 295 E CB -0.552 29.253 29.700 0.175 0.000 0.743 295 E HN 0.109 nan 8.360 nan 0.000 0.453 296 F N 1.242 121.092 119.950 -0.166 0.000 2.163 296 F HA -0.115 4.408 4.527 -0.007 0.000 0.297 296 F C 1.951 177.637 175.800 -0.189 0.000 1.094 296 F CA 0.914 58.782 58.000 -0.221 0.000 1.290 296 F CB -0.208 38.585 39.000 -0.345 0.000 1.017 296 F HN 0.048 nan 8.300 nan 0.000 0.483 297 I N 0.599 121.006 120.570 -0.272 0.000 2.264 297 I HA -0.286 3.879 4.170 -0.008 0.000 0.248 297 I C 2.111 178.009 176.117 -0.365 0.000 1.111 297 I CA 1.856 62.916 61.300 -0.399 0.000 1.382 297 I CB -1.484 36.343 38.000 -0.289 0.000 1.060 297 I HN 0.204 nan 8.210 nan 0.000 0.418 298 D N 0.724 120.943 120.400 -0.302 0.000 2.178 298 D HA -0.081 4.554 4.640 -0.008 0.000 0.202 298 D C 2.190 178.432 176.300 -0.096 0.000 0.974 298 D CA 1.262 55.197 54.000 -0.108 0.000 0.841 298 D CB 0.240 41.026 40.800 -0.023 0.000 0.953 298 D HN 0.261 nan 8.370 nan 0.000 0.478 299 A N 0.118 122.847 122.820 -0.152 0.000 1.898 299 A HA -0.077 4.238 4.320 -0.008 0.000 0.216 299 A C 2.362 179.758 177.584 -0.314 0.000 1.181 299 A CA 0.957 52.922 52.037 -0.121 0.000 0.620 299 A CB -0.779 18.241 19.000 0.034 0.000 0.819 299 A HN 0.344 nan 8.150 nan 0.000 0.442 300 L N -0.843 120.023 121.223 -0.594 0.000 2.093 300 L HA -0.182 4.153 4.340 -0.008 0.000 0.208 300 L C 3.096 179.701 176.870 -0.442 0.000 1.085 300 L CA 1.010 55.414 54.840 -0.727 0.000 0.755 300 L CB -0.624 40.877 42.059 -0.930 0.000 0.904 300 L HN 0.454 nan 8.230 nan 0.000 0.435 301 A N -0.288 122.353 122.820 -0.298 0.000 1.902 301 A HA -0.194 4.121 4.320 -0.008 0.000 0.217 301 A C 2.360 179.844 177.584 -0.167 0.000 1.181 301 A CA 2.314 54.230 52.037 -0.202 0.000 0.623 301 A CB -0.867 18.118 19.000 -0.025 0.000 0.818 301 A HN 0.365 nan 8.150 nan 0.000 0.443 302 T N -0.313 114.168 114.554 -0.122 0.000 2.746 302 T HA -0.110 4.236 4.350 -0.008 0.000 0.267 302 T C 1.876 176.525 174.700 -0.086 0.000 1.039 302 T CA 1.527 63.581 62.100 -0.076 0.000 1.142 302 T CB -0.396 68.451 68.868 -0.035 0.000 0.866 302 T HN 0.163 nan 8.240 nan 0.000 0.444 303 V N 1.143 120.974 119.914 -0.139 0.000 2.343 303 V HA -0.148 3.967 4.120 -0.008 0.000 0.247 303 V C 2.635 178.661 176.094 -0.113 0.000 1.051 303 V CA 1.344 63.572 62.300 -0.120 0.000 1.036 303 V CB -0.686 30.994 31.823 -0.237 0.000 0.654 303 V HN 0.311 nan 8.190 nan 0.000 0.451 304 V N -0.257 119.551 119.914 -0.178 0.000 2.307 304 V HA -0.233 3.882 4.120 -0.008 0.000 0.245 304 V C 2.280 178.333 176.094 -0.069 0.000 1.045 304 V CA 1.962 64.174 62.300 -0.148 0.000 1.024 304 V CB -0.487 31.175 31.823 -0.268 0.000 0.651 304 V HN 0.444 nan 8.190 nan 0.000 0.449 305 L N -0.626 120.557 121.223 -0.067 0.000 2.093 305 L HA -0.181 4.155 4.340 -0.008 0.000 0.208 305 L C 2.539 179.414 176.870 0.008 0.000 1.085 305 L CA 1.559 56.398 54.840 -0.003 0.000 0.755 305 L CB -0.613 41.441 42.059 -0.007 0.000 0.904 305 L HN 0.285 nan 8.230 nan 0.000 0.435 306 K N 0.237 120.633 120.400 -0.006 0.000 2.097 306 K HA -0.217 4.098 4.320 -0.008 0.000 0.206 306 K C 2.139 178.750 176.600 0.018 0.000 1.049 306 K CA 1.179 57.471 56.287 0.008 0.000 0.933 306 K CB -0.050 32.455 32.500 0.008 0.000 0.717 306 K HN -0.018 nan 8.250 nan 0.000 0.442 307 K N 1.326 121.737 120.400 0.018 0.000 2.209 307 K HA -0.055 4.260 4.320 -0.008 0.000 0.204 307 K C 1.316 177.939 176.600 0.039 0.000 1.048 307 K CA 1.046 57.353 56.287 0.032 0.000 0.940 307 K CB 0.086 32.607 32.500 0.035 0.000 0.729 307 K HN 0.071 nan 8.250 nan 0.000 0.451 308 L N -0.696 120.553 121.223 0.043 0.000 2.611 308 L HA 0.259 4.595 4.340 -0.008 0.000 0.229 308 L C 0.860 177.753 176.870 0.037 0.000 1.137 308 L CA 0.221 55.092 54.840 0.052 0.000 0.901 308 L CB -0.074 42.035 42.059 0.084 0.000 1.098 308 L HN 0.459 nan 8.230 nan 0.000 0.456 309 G N 0.657 109.474 108.800 0.029 0.000 2.179 309 G HA2 -0.241 3.715 3.960 -0.008 0.000 0.257 309 G HA3 -0.241 3.715 3.960 -0.008 0.000 0.257 309 G C 0.362 175.274 174.900 0.020 0.000 1.010 309 G CA 0.094 45.207 45.100 0.022 0.000 0.736 309 G HN 0.258 nan 8.290 nan 0.000 0.513 310 R N 0.000 120.514 120.500 0.024 0.000 2.786 310 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 310 R CA 0.000 56.113 56.100 0.022 0.000 0.921 310 R CB 0.000 30.322 30.300 0.036 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535