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 2g18_1_H DATA FIRST_RESID 1 DATA SEQUENCE ISLTSIPSLR EQQHPLIRQL ADCIEEVWHQ HLDLSPYHLP AELGYVEGRL DATA SEQUENCE EGEKLTIENR CYQTPQFRKM HLELAKVGNM LDILHCVMFP RPEYDLPMFG DATA SEQUENCE CDLVGGRGQI SAAIADLSPV HLDRTLPESY NSALTSLNTL NFSQPRELPE DATA SEQUENCE WGNIFSDFCI FVRPSSPEEE AMFLGRVREF LQVHCQGAIA ASPVSAEQKQ DATA SEQUENCE QILAGQHNYC SKQQQNDKTR RVLEKAFGVD WAENYMTTVL FDLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.117 176.117 0.000 0.000 1.063 1 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 1 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 2 S N 5.697 121.399 115.700 0.003 0.000 2.437 2 S HA 0.841 5.309 4.470 -0.002 0.000 0.305 2 S C -0.835 173.768 174.600 0.005 0.000 1.109 2 S CA -0.403 57.800 58.200 0.005 0.000 1.099 2 S CB 0.648 63.850 63.200 0.004 0.000 1.004 2 S HN 0.480 nan 8.310 nan 0.000 0.475 3 L N 3.562 124.788 121.223 0.005 0.000 2.341 3 L HA 0.632 4.971 4.340 -0.002 0.000 0.267 3 L C -0.370 176.496 176.870 -0.006 0.000 1.009 3 L CA -0.817 54.023 54.840 0.001 0.000 0.819 3 L CB 2.606 44.670 42.059 0.008 0.000 1.323 3 L HN 0.521 nan 8.230 nan 0.000 0.425 4 T N -0.361 114.182 114.554 -0.019 0.000 2.841 4 T HA 0.341 4.690 4.350 -0.002 0.000 0.283 4 T C -0.318 174.358 174.700 -0.040 0.000 1.000 4 T CA -0.587 61.498 62.100 -0.026 0.000 0.977 4 T CB 1.761 70.611 68.868 -0.031 0.000 0.979 4 T HN 0.404 nan 8.240 nan 0.000 0.446 5 S N 2.872 118.555 115.700 -0.027 0.000 2.465 5 S HA 0.523 4.991 4.470 -0.002 0.000 0.279 5 S C 0.374 174.951 174.600 -0.038 0.000 1.201 5 S CA -0.794 57.389 58.200 -0.028 0.000 1.053 5 S CB -0.379 62.815 63.200 -0.009 0.000 0.953 5 S HN 0.638 nan 8.310 nan 0.000 0.488 6 I N 0.996 121.530 120.570 -0.059 0.000 2.797 6 I HA 0.698 4.867 4.170 -0.002 0.000 0.307 6 I C -2.500 173.605 176.117 -0.020 0.000 1.033 6 I CA -2.892 58.379 61.300 -0.048 0.000 1.071 6 I CB 0.451 38.401 38.000 -0.082 0.000 1.255 6 I HN 0.270 nan 8.210 nan 0.000 0.445 7 P HA 0.052 nan 4.420 nan 0.000 0.266 7 P C -0.169 177.154 177.300 0.038 0.000 1.193 7 P CA -0.033 63.079 63.100 0.020 0.000 0.770 7 P CB 0.502 32.217 31.700 0.026 0.000 0.836 8 S N 1.433 117.164 115.700 0.052 0.000 2.568 8 S HA -0.026 4.443 4.470 -0.002 0.000 0.282 8 S C 1.281 175.941 174.600 0.100 0.000 1.338 8 S CA -0.631 57.620 58.200 0.085 0.000 1.045 8 S CB -0.065 63.184 63.200 0.082 0.000 0.873 8 S HN 0.463 nan 8.310 nan 0.000 0.516 9 L N 5.488 126.797 121.223 0.143 0.000 2.189 9 L HA -0.136 4.202 4.340 -0.002 0.000 0.214 9 L C 2.586 179.515 176.870 0.098 0.000 1.097 9 L CA 2.217 57.139 54.840 0.136 0.000 0.764 9 L CB -0.662 41.494 42.059 0.161 0.000 0.900 9 L HN 0.890 nan 8.230 nan 0.000 0.436 10 R N -1.151 119.404 120.500 0.091 0.000 2.241 10 R HA -0.119 4.220 4.340 -0.002 0.000 0.224 10 R C 1.410 177.745 176.300 0.058 0.000 1.101 10 R CA 1.237 57.382 56.100 0.075 0.000 0.995 10 R CB -0.699 29.642 30.300 0.069 0.000 0.870 10 R HN 0.412 nan 8.270 nan 0.000 0.463 11 E N 1.518 121.750 120.200 0.053 0.000 2.208 11 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 11 E C 1.467 178.088 176.600 0.035 0.000 0.988 11 E CA 0.984 57.406 56.400 0.038 0.000 0.828 11 E CB -0.014 29.707 29.700 0.034 0.000 0.763 11 E HN 0.647 nan 8.360 nan 0.000 0.478 12 Q N 0.295 120.123 119.800 0.047 0.000 2.360 12 Q HA 0.084 4.423 4.340 -0.002 0.000 0.202 12 Q C 0.540 176.567 176.000 0.045 0.000 0.915 12 Q CA 0.111 55.940 55.803 0.042 0.000 0.943 12 Q CB 0.449 29.217 28.738 0.049 0.000 1.064 12 Q HN 0.251 nan 8.270 nan 0.000 0.511 13 Q N -0.334 119.499 119.800 0.055 0.000 2.195 13 Q HA 0.194 4.533 4.340 -0.002 0.000 0.250 13 Q C -0.680 175.369 176.000 0.082 0.000 0.988 13 Q CA -0.800 55.050 55.803 0.077 0.000 0.911 13 Q CB 0.941 29.734 28.738 0.091 0.000 1.258 13 Q HN 0.207 nan 8.270 nan 0.000 0.475 14 H N 1.069 120.153 119.070 0.022 0.000 3.115 14 H HA -0.076 4.479 4.556 -0.003 0.000 0.324 14 H C -1.767 173.574 175.328 0.022 0.000 1.007 14 H CA -0.500 55.559 56.048 0.018 0.000 1.385 14 H CB 0.774 30.544 29.762 0.014 0.000 1.351 14 H HN 0.336 nan 8.280 nan 0.000 0.592 15 P HA -0.213 nan 4.420 nan 0.000 0.216 15 P C 1.509 178.874 177.300 0.109 0.000 1.150 15 P CA 0.895 63.955 63.100 -0.067 0.000 0.843 15 P CB 0.139 31.738 31.700 -0.168 0.000 0.787 16 L N -1.146 120.288 121.223 0.351 0.000 2.141 16 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 16 L C 2.137 179.121 176.870 0.191 0.000 1.094 16 L CA 1.586 56.589 54.840 0.271 0.000 0.763 16 L CB -1.000 41.220 42.059 0.269 0.000 0.908 16 L HN -0.125 nan 8.230 nan 0.000 0.437 17 I N -1.097 119.597 120.570 0.206 0.000 2.252 17 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 17 I C 2.699 178.874 176.117 0.097 0.000 1.102 17 I CA 0.828 62.205 61.300 0.128 0.000 1.385 17 I CB -0.378 37.695 38.000 0.121 0.000 1.064 17 I HN 0.258 nan 8.210 nan 0.000 0.414 18 R N 0.834 121.388 120.500 0.091 0.000 2.080 18 R HA -0.221 4.118 4.340 -0.002 0.000 0.236 18 R C 2.237 178.562 176.300 0.041 0.000 1.137 18 R CA 1.916 58.051 56.100 0.058 0.000 0.943 18 R CB -0.390 29.936 30.300 0.044 0.000 0.846 18 R HN 0.484 nan 8.270 nan 0.000 0.431 19 Q N -0.032 119.798 119.800 0.049 0.000 2.084 19 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 19 Q C 2.087 178.100 176.000 0.021 0.000 0.978 19 Q CA 1.287 57.109 55.803 0.032 0.000 0.844 19 Q CB -0.136 28.629 28.738 0.046 0.000 0.898 19 Q HN 0.165 nan 8.270 nan 0.000 0.426 20 L N 0.414 121.664 121.223 0.046 0.000 2.109 20 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 20 L C 2.095 178.952 176.870 -0.021 0.000 1.086 20 L CA 1.816 56.675 54.840 0.031 0.000 0.760 20 L CB -0.802 41.315 42.059 0.098 0.000 0.910 20 L HN 0.099 nan 8.230 nan 0.000 0.437 21 A N -0.726 122.091 122.820 -0.004 0.000 1.877 21 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 21 A C 2.009 179.550 177.584 -0.072 0.000 1.186 21 A CA 1.877 53.894 52.037 -0.033 0.000 0.620 21 A CB -0.831 18.179 19.000 0.017 0.000 0.822 21 A HN 0.478 nan 8.150 nan 0.000 0.443 22 D N -0.747 119.626 120.400 -0.045 0.000 2.117 22 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 22 D C 2.032 178.270 176.300 -0.103 0.000 0.987 22 D CA 1.446 55.411 54.000 -0.059 0.000 0.829 22 D CB -0.709 40.069 40.800 -0.037 0.000 0.961 22 D HN 0.511 nan 8.370 nan 0.000 0.460 23 C N 0.218 119.456 119.300 -0.103 0.000 2.457 23 C HA 0.020 4.478 4.460 -0.002 0.000 0.278 23 C C 2.719 177.577 174.990 -0.220 0.000 1.309 23 C CA 0.009 58.952 59.018 -0.125 0.000 1.735 23 C CB -1.215 26.473 27.740 -0.087 0.000 1.992 23 C HN 0.223 nan 8.230 nan 0.000 0.493 24 I N 1.008 121.392 120.570 -0.311 0.000 2.179 24 I HA -0.181 3.988 4.170 -0.002 0.000 0.242 24 I C 2.737 178.331 176.117 -0.870 0.000 1.088 24 I CA 2.034 62.956 61.300 -0.630 0.000 1.357 24 I CB -0.612 36.985 38.000 -0.673 0.000 1.051 24 I HN 0.440 nan 8.210 nan 0.000 0.409 25 E N 0.533 120.413 120.200 -0.533 0.000 2.118 25 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 25 E C 2.080 178.677 176.600 -0.006 0.000 0.992 25 E CA 1.333 57.628 56.400 -0.176 0.000 0.804 25 E CB -0.088 29.622 29.700 0.017 0.000 0.741 25 E HN 0.552 nan 8.360 nan 0.000 0.458 26 E N 0.280 120.410 120.200 -0.116 0.000 2.047 26 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 26 E C 2.256 178.824 176.600 -0.054 0.000 0.987 26 E CA 1.156 57.507 56.400 -0.082 0.000 0.799 26 E CB 0.023 29.661 29.700 -0.103 0.000 0.752 26 E HN 0.065 nan 8.360 nan 0.000 0.449 27 V N 0.667 120.520 119.914 -0.101 0.000 2.343 27 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 27 V C 1.998 178.148 176.094 0.093 0.000 1.051 27 V CA 1.525 63.803 62.300 -0.035 0.000 1.036 27 V CB -0.641 31.162 31.823 -0.034 0.000 0.654 27 V HN 0.390 nan 8.190 nan 0.000 0.451 28 W N 0.168 121.415 121.300 -0.090 0.000 2.318 28 W HA -0.142 4.517 4.660 -0.002 0.000 0.313 28 W C 2.675 179.057 176.519 -0.228 0.000 1.221 28 W CA 1.415 58.651 57.345 -0.180 0.000 1.266 28 W CB -1.396 27.900 29.460 -0.274 0.000 1.150 28 W HN 0.400 nan 8.180 nan 0.000 0.496 29 H N -0.760 118.323 119.070 0.021 0.000 2.462 29 H HA -0.102 4.452 4.556 -0.002 0.000 0.292 29 H C 2.006 177.268 175.328 -0.110 0.000 1.049 29 H CA 1.689 57.697 56.048 -0.067 0.000 1.334 29 H CB -0.135 29.584 29.762 -0.071 0.000 1.404 29 H HN 0.292 nan 8.280 nan 0.000 0.544 30 Q N -0.274 119.480 119.800 -0.076 0.000 2.137 30 Q HA -0.102 4.237 4.340 -0.002 0.000 0.198 30 Q C 1.466 177.265 176.000 -0.336 0.000 0.960 30 Q CA 1.034 56.658 55.803 -0.298 0.000 0.847 30 Q CB 0.387 28.778 28.738 -0.578 0.000 0.915 30 Q HN 0.512 nan 8.270 nan 0.000 0.448 31 H N -1.524 117.558 119.070 0.020 0.000 2.604 31 H HA 0.277 4.832 4.556 -0.002 0.000 0.273 31 H C 0.176 175.491 175.328 -0.020 0.000 0.971 31 H CA 0.277 56.324 56.048 -0.001 0.000 1.249 31 H CB 0.680 30.444 29.762 0.002 0.000 1.449 31 H HN 0.153 nan 8.280 nan 0.000 0.512 32 L N 0.443 121.694 121.223 0.046 0.000 2.304 32 L HA 0.285 4.624 4.340 -0.002 0.000 0.268 32 L C -0.160 176.670 176.870 -0.066 0.000 1.010 32 L CA -1.039 53.794 54.840 -0.013 0.000 0.813 32 L CB 1.626 43.653 42.059 -0.053 0.000 1.315 32 L HN -0.137 nan 8.230 nan 0.000 0.445 33 D N 1.653 122.014 120.400 -0.064 0.000 2.467 33 D HA 0.367 5.006 4.640 -0.002 0.000 0.220 33 D C -0.763 175.487 176.300 -0.084 0.000 1.103 33 D CA -0.190 53.771 54.000 -0.065 0.000 0.886 33 D CB 0.357 41.135 40.800 -0.036 0.000 1.025 33 D HN 0.241 nan 8.370 nan 0.000 0.514 34 L N 2.285 123.425 121.223 -0.140 0.000 2.326 34 L HA 0.441 4.780 4.340 -0.002 0.000 0.278 34 L C 0.436 177.299 176.870 -0.011 0.000 1.092 34 L CA -0.446 54.305 54.840 -0.149 0.000 0.810 34 L CB 1.319 43.136 42.059 -0.404 0.000 1.153 34 L HN 0.246 nan 8.230 nan 0.000 0.439 35 S N 2.287 118.024 115.700 0.061 0.000 2.599 35 S HA 0.579 5.048 4.470 -0.002 0.000 0.294 35 S C -2.605 172.072 174.600 0.129 0.000 1.094 35 S CA -1.213 57.040 58.200 0.089 0.000 0.931 35 S CB 2.207 65.443 63.200 0.060 0.000 1.093 35 S HN 0.407 nan 8.310 nan 0.000 0.488 36 P HA 0.160 nan 4.420 nan 0.000 0.271 36 P C -1.502 175.694 177.300 -0.172 0.000 1.216 36 P CA -0.133 62.882 63.100 -0.142 0.000 0.776 36 P CB 0.175 31.678 31.700 -0.327 0.000 0.881 37 Y N 2.923 123.039 120.300 -0.307 0.000 2.328 37 Y HA 0.296 4.844 4.550 -0.002 0.000 0.337 37 Y C 0.107 175.824 175.900 -0.305 0.000 0.966 37 Y CA -0.602 57.366 58.100 -0.221 0.000 1.136 37 Y CB 0.854 39.243 38.460 -0.118 0.000 1.170 37 Y HN 0.381 nan 8.280 nan 0.000 0.470 38 H N 7.372 126.273 119.070 -0.280 0.000 2.562 38 H HA 0.306 4.861 4.556 -0.002 0.000 0.314 38 H C -0.844 174.371 175.328 -0.189 0.000 1.079 38 H CA -0.230 55.713 56.048 -0.175 0.000 1.349 38 H CB 1.164 30.823 29.762 -0.170 0.000 1.432 38 H HN 0.597 nan 8.280 nan 0.000 0.479 39 L N 4.155 125.418 121.223 0.065 0.000 2.332 39 L HA 0.416 4.754 4.340 -0.002 0.000 0.269 39 L C -1.907 174.980 176.870 0.029 0.000 1.016 39 L CA -2.230 52.627 54.840 0.030 0.000 0.809 39 L CB -0.452 41.623 42.059 0.027 0.000 1.280 39 L HN 0.443 nan 8.230 nan 0.000 0.447 40 P HA -0.035 nan 4.420 nan 0.000 0.266 40 P C 0.277 177.603 177.300 0.043 0.000 1.180 40 P CA 0.150 63.253 63.100 0.005 0.000 0.765 40 P CB 0.470 32.163 31.700 -0.012 0.000 0.806 41 A N 2.713 125.560 122.820 0.046 0.000 1.930 41 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 41 A C 2.039 179.681 177.584 0.096 0.000 1.175 41 A CA 1.445 53.525 52.037 0.072 0.000 0.627 41 A CB -0.904 18.128 19.000 0.054 0.000 0.815 41 A HN 0.670 nan 8.150 nan 0.000 0.443 42 E N -0.451 119.795 120.200 0.077 0.000 2.086 42 E HA -0.244 4.105 4.350 -0.002 0.000 0.205 42 E C 1.577 178.250 176.600 0.121 0.000 1.027 42 E CA 1.732 58.185 56.400 0.089 0.000 0.830 42 E CB -0.262 29.474 29.700 0.061 0.000 0.751 42 E HN 0.656 nan 8.360 nan 0.000 0.456 43 L N -0.784 120.502 121.223 0.106 0.000 2.567 43 L HA 0.113 4.451 4.340 -0.002 0.000 0.225 43 L C 2.245 179.219 176.870 0.173 0.000 1.119 43 L CA 0.182 55.107 54.840 0.141 0.000 0.871 43 L CB 0.167 42.261 42.059 0.057 0.000 1.036 43 L HN 0.160 nan 8.230 nan 0.000 0.459 44 G N -0.589 108.310 108.800 0.165 0.000 2.422 44 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.218 44 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.218 44 G C -0.018 175.059 174.900 0.296 0.000 1.140 44 G CA 0.499 45.717 45.100 0.197 0.000 0.775 44 G HN 0.273 nan 8.290 nan 0.000 0.545 45 Y N -0.206 120.169 120.300 0.126 0.000 2.330 45 Y HA 0.521 5.070 4.550 -0.002 0.000 0.324 45 Y C -1.308 174.667 175.900 0.125 0.000 1.093 45 Y CA -1.164 57.010 58.100 0.123 0.000 1.103 45 Y CB 1.819 40.336 38.460 0.095 0.000 1.183 45 Y HN -0.083 nan 8.280 nan 0.000 0.433 46 V N 5.925 125.697 119.914 -0.238 0.000 2.540 46 V HA 0.487 4.606 4.120 -0.002 0.000 0.302 46 V C -0.804 175.165 176.094 -0.209 0.000 1.035 46 V CA -0.844 61.393 62.300 -0.106 0.000 0.873 46 V CB 1.860 33.713 31.823 0.049 0.000 0.992 46 V HN 0.723 nan 8.190 nan 0.000 0.428 47 E N 2.286 122.437 120.200 -0.081 0.000 2.199 47 E HA 0.790 5.138 4.350 -0.002 0.000 0.269 47 E C 0.066 176.739 176.600 0.121 0.000 0.899 47 E CA -0.451 55.934 56.400 -0.024 0.000 0.772 47 E CB 2.669 32.368 29.700 -0.002 0.000 1.155 47 E HN 0.884 nan 8.360 nan 0.000 0.408 48 G N 1.543 110.383 108.800 0.066 0.000 2.731 48 G HA2 0.506 4.465 3.960 -0.002 0.000 0.309 48 G HA3 0.506 4.465 3.960 -0.002 0.000 0.309 48 G C -1.250 173.564 174.900 -0.144 0.000 1.273 48 G CA -0.644 44.445 45.100 -0.018 0.000 0.798 48 G HN 0.205 nan 8.290 nan 0.000 0.509 49 R N -0.935 119.413 120.500 -0.253 0.000 2.725 49 R HA 0.696 5.034 4.340 -0.002 0.000 0.277 49 R C -2.062 174.087 176.300 -0.251 0.000 0.987 49 R CA -0.755 55.229 56.100 -0.193 0.000 0.901 49 R CB 2.082 32.303 30.300 -0.131 0.000 1.207 49 R HN 0.521 nan 8.270 nan 0.000 0.463 50 L N 2.427 123.540 121.223 -0.183 0.000 2.596 50 L HA 0.261 4.599 4.340 -0.002 0.000 0.265 50 L C -0.477 176.325 176.870 -0.113 0.000 0.962 50 L CA 0.135 54.871 54.840 -0.174 0.000 0.891 50 L CB 1.083 43.027 42.059 -0.192 0.000 1.248 50 L HN 0.690 nan 8.230 nan 0.000 0.410 51 E N 3.777 123.918 120.200 -0.097 0.000 2.389 51 E HA -0.266 4.082 4.350 -0.002 0.000 0.243 51 E C 1.051 177.616 176.600 -0.059 0.000 1.154 51 E CA 1.038 57.398 56.400 -0.068 0.000 0.723 51 E CB -1.640 28.026 29.700 -0.058 0.000 1.261 51 E HN 1.318 nan 8.360 nan 0.000 0.390 52 G N -0.492 108.270 108.800 -0.063 0.000 2.284 52 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.261 52 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.261 52 G C 0.177 175.048 174.900 -0.048 0.000 0.997 52 G CA 0.733 45.803 45.100 -0.050 0.000 0.621 52 G HN 0.331 nan 8.290 nan 0.000 0.534 53 E N 0.914 121.080 120.200 -0.056 0.000 2.343 53 E HA 0.327 4.676 4.350 -0.002 0.000 0.269 53 E C 0.417 176.980 176.600 -0.061 0.000 1.047 53 E CA -0.529 55.842 56.400 -0.049 0.000 0.874 53 E CB 1.254 30.926 29.700 -0.047 0.000 1.033 53 E HN 0.435 nan 8.360 nan 0.000 0.409 54 K N 2.564 122.938 120.400 -0.043 0.000 2.412 54 K HA 0.124 4.443 4.320 -0.002 0.000 0.281 54 K C -0.457 176.109 176.600 -0.057 0.000 1.027 54 K CA -0.151 56.110 56.287 -0.043 0.000 0.989 54 K CB 0.324 32.815 32.500 -0.016 0.000 0.935 54 K HN 0.376 nan 8.250 nan 0.000 0.475 55 L N 3.936 125.110 121.223 -0.082 0.000 2.307 55 L HA 0.460 4.798 4.340 -0.002 0.000 0.284 55 L C -1.225 175.602 176.870 -0.070 0.000 1.023 55 L CA -0.083 54.702 54.840 -0.091 0.000 0.810 55 L CB 1.878 43.837 42.059 -0.167 0.000 1.231 55 L HN 0.671 nan 8.230 nan 0.000 0.423 56 T N 5.891 120.407 114.554 -0.065 0.000 2.886 56 T HA 0.609 4.957 4.350 -0.002 0.000 0.292 56 T C -0.620 174.031 174.700 -0.082 0.000 1.012 56 T CA -0.300 61.727 62.100 -0.120 0.000 0.982 56 T CB 1.509 70.322 68.868 -0.092 0.000 1.018 56 T HN 0.421 nan 8.240 nan 0.000 0.451 57 I N 2.205 122.698 120.570 -0.128 0.000 2.478 57 I HA 0.407 4.576 4.170 -0.002 0.000 0.287 57 I C -0.251 175.874 176.117 0.014 0.000 1.042 57 I CA -0.702 60.601 61.300 0.005 0.000 1.067 57 I CB 2.218 40.273 38.000 0.092 0.000 1.233 57 I HN 0.592 nan 8.210 nan 0.000 0.431 58 E N 6.793 127.074 120.200 0.135 0.000 2.165 58 E HA 0.374 4.723 4.350 -0.002 0.000 0.266 58 E C -1.289 175.467 176.600 0.259 0.000 0.889 58 E CA -0.674 55.872 56.400 0.243 0.000 0.756 58 E CB 1.250 31.124 29.700 0.290 0.000 1.131 58 E HN 0.505 nan 8.360 nan 0.000 0.411 59 N N 3.754 122.626 118.700 0.286 0.000 2.362 59 N HA 0.394 5.133 4.740 -0.002 0.000 0.298 59 N C -1.072 174.588 175.510 0.250 0.000 1.048 59 N CA -0.480 52.764 53.050 0.324 0.000 0.858 59 N CB 1.839 40.523 38.487 0.328 0.000 1.218 59 N HN 0.457 nan 8.380 nan 0.000 0.488 60 R N 1.198 121.865 120.500 0.279 0.000 2.538 60 R HA 0.551 4.889 4.340 -0.002 0.000 0.292 60 R C -1.499 174.877 176.300 0.126 0.000 1.008 60 R CA -0.444 55.741 56.100 0.141 0.000 0.896 60 R CB 1.052 31.458 30.300 0.178 0.000 1.187 60 R HN 0.571 nan 8.270 nan 0.000 0.440 61 C N 3.242 122.458 119.300 -0.140 0.000 2.712 61 C HA 0.680 5.138 4.460 -0.002 0.000 0.308 61 C C -1.212 173.535 174.990 -0.406 0.000 1.201 61 C CA -0.852 58.081 59.018 -0.141 0.000 1.554 61 C CB 1.012 28.729 27.740 -0.038 0.000 2.117 61 C HN 0.794 nan 8.230 nan 0.000 0.480 62 Y N 0.574 120.849 120.300 -0.041 0.000 2.638 62 Y HA 0.669 5.218 4.550 -0.002 0.000 0.339 62 Y C -0.151 175.694 175.900 -0.091 0.000 1.084 62 Y CA -0.860 57.194 58.100 -0.077 0.000 1.068 62 Y CB 1.428 39.770 38.460 -0.197 0.000 1.294 62 Y HN 0.710 nan 8.280 nan 0.000 0.480 63 Q N -0.266 119.624 119.800 0.150 0.000 2.456 63 Q HA 0.803 5.141 4.340 -0.002 0.000 0.284 63 Q C -1.397 174.642 176.000 0.065 0.000 1.061 63 Q CA -1.099 54.769 55.803 0.109 0.000 0.799 63 Q CB 2.963 31.816 28.738 0.192 0.000 1.445 63 Q HN 0.727 nan 8.270 nan 0.000 0.411 64 T N -3.561 111.037 114.554 0.072 0.000 2.804 64 T HA 0.513 4.862 4.350 -0.002 0.000 0.290 64 T C -2.299 172.398 174.700 -0.005 0.000 1.099 64 T CA -1.835 60.280 62.100 0.025 0.000 1.011 64 T CB 1.367 70.255 68.868 0.033 0.000 1.291 64 T HN 0.350 nan 8.240 nan 0.000 0.523 65 P HA 0.001 nan 4.420 nan 0.000 0.221 65 P C 0.941 178.115 177.300 -0.211 0.000 1.145 65 P CA 1.059 64.115 63.100 -0.073 0.000 0.795 65 P CB 0.046 31.702 31.700 -0.075 0.000 0.775 66 Q N -2.424 117.113 119.800 -0.437 0.000 2.392 66 Q HA 0.205 4.543 4.340 -0.002 0.000 0.219 66 Q C 0.006 175.560 176.000 -0.742 0.000 0.895 66 Q CA 0.387 55.657 55.803 -0.888 0.000 0.929 66 Q CB 0.075 28.059 28.738 -1.256 0.000 1.077 66 Q HN 0.238 nan 8.270 nan 0.000 0.532 67 F N -0.044 119.832 119.950 -0.124 0.000 2.427 67 F HA 0.398 4.924 4.527 -0.002 0.000 0.348 67 F C 1.203 177.003 175.800 0.000 0.000 1.125 67 F CA -0.941 57.025 58.000 -0.057 0.000 0.989 67 F CB 1.216 40.133 39.000 -0.138 0.000 1.165 67 F HN -0.161 nan 8.300 nan 0.000 0.442 68 R N 2.043 122.680 120.500 0.229 0.000 2.105 68 R HA -0.068 4.270 4.340 -0.002 0.000 0.239 68 R C 0.061 176.416 176.300 0.091 0.000 1.135 68 R CA 1.484 57.684 56.100 0.168 0.000 0.967 68 R CB 0.207 30.597 30.300 0.150 0.000 0.861 68 R HN 0.627 nan 8.270 nan 0.000 0.442 69 K N -0.173 120.280 120.400 0.090 0.000 2.575 69 K HA 0.208 4.527 4.320 -0.002 0.000 0.255 69 K C -1.781 174.840 176.600 0.036 0.000 0.953 69 K CA -0.352 55.846 56.287 -0.150 0.000 0.840 69 K CB 1.410 33.648 32.500 -0.437 0.000 1.303 69 K HN -0.067 nan 8.250 nan 0.000 0.438 70 M N 4.317 123.841 119.600 -0.127 0.000 2.085 70 M HA 0.267 4.746 4.480 -0.002 0.000 0.309 70 M C -1.001 175.328 176.300 0.049 0.000 0.947 70 M CA -0.625 54.531 55.300 -0.241 0.000 0.918 70 M CB 1.675 33.747 32.600 -0.880 0.000 1.504 70 M HN 0.488 nan 8.290 nan 0.000 0.420 71 H N 3.567 122.726 119.070 0.148 0.000 2.505 71 H HA 0.618 5.173 4.556 -0.002 0.000 0.338 71 H C -1.982 173.571 175.328 0.374 0.000 1.057 71 H CA -1.014 55.169 56.048 0.224 0.000 1.202 71 H CB 1.688 31.566 29.762 0.194 0.000 1.466 71 H HN 0.605 nan 8.280 nan 0.000 0.499 72 L N 5.288 126.696 121.223 0.309 0.000 2.319 72 L HA 0.326 4.665 4.340 -0.002 0.000 0.281 72 L C -0.817 176.062 176.870 0.015 0.000 1.005 72 L CA -0.283 54.639 54.840 0.137 0.000 0.828 72 L CB 1.559 43.781 42.059 0.272 0.000 1.227 72 L HN 0.747 nan 8.230 nan 0.000 0.415 73 E N 5.422 125.564 120.200 -0.096 0.000 2.187 73 E HA 0.549 4.898 4.350 -0.002 0.000 0.268 73 E C -1.775 174.898 176.600 0.123 0.000 0.896 73 E CA -0.650 55.787 56.400 0.062 0.000 0.766 73 E CB 1.313 31.053 29.700 0.068 0.000 1.142 73 E HN 0.692 nan 8.360 nan 0.000 0.408 74 L N 2.932 124.243 121.223 0.146 0.000 2.362 74 L HA 0.814 5.152 4.340 -0.002 0.000 0.275 74 L C -0.570 176.371 176.870 0.118 0.000 0.998 74 L CA -0.800 54.115 54.840 0.126 0.000 0.820 74 L CB 1.902 44.035 42.059 0.124 0.000 1.270 74 L HN 0.607 nan 8.230 nan 0.000 0.415 75 A N 3.300 126.177 122.820 0.094 0.000 2.515 75 A HA 0.823 5.141 4.320 -0.002 0.000 0.298 75 A C -1.310 176.303 177.584 0.048 0.000 1.059 75 A CA -0.646 51.431 52.037 0.067 0.000 0.698 75 A CB 2.322 21.361 19.000 0.064 0.000 1.289 75 A HN 0.642 nan 8.150 nan 0.000 0.404 76 K N 1.171 121.586 120.400 0.026 0.000 2.535 76 K HA 0.602 4.921 4.320 -0.002 0.000 0.251 76 K C -2.051 174.545 176.600 -0.006 0.000 0.942 76 K CA -0.446 55.853 56.287 0.019 0.000 0.798 76 K CB 2.276 34.795 32.500 0.031 0.000 1.267 76 K HN 0.474 nan 8.250 nan 0.000 0.434 77 V N 4.139 124.046 119.914 -0.012 0.000 2.325 77 V HA 0.358 4.477 4.120 -0.002 0.000 0.280 77 V C 0.975 177.057 176.094 -0.020 0.000 1.016 77 V CA 0.122 62.402 62.300 -0.032 0.000 0.818 77 V CB 0.402 32.196 31.823 -0.047 0.000 1.019 77 V HN 1.150 nan 8.190 nan 0.000 0.434 78 G N 5.236 114.024 108.800 -0.019 0.000 2.684 78 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.332 78 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.332 78 G C 0.633 175.534 174.900 0.002 0.000 1.306 78 G CA 1.020 46.114 45.100 -0.010 0.000 1.002 78 G HN 0.655 nan 8.290 nan 0.000 0.545 79 N N 0.725 119.426 118.700 0.002 0.000 2.238 79 N HA 0.221 4.960 4.740 -0.002 0.000 0.222 79 N C 2.025 177.540 175.510 0.008 0.000 1.133 79 N CA 0.505 53.560 53.050 0.010 0.000 0.854 79 N CB 0.319 38.812 38.487 0.010 0.000 1.041 79 N HN 0.584 nan 8.380 nan 0.000 0.510 80 M N -0.497 119.103 119.600 -0.000 0.000 2.394 80 M HA 0.130 4.609 4.480 -0.002 0.000 0.266 80 M C -0.077 176.223 176.300 -0.000 0.000 1.098 80 M CA 0.846 56.144 55.300 -0.004 0.000 1.149 80 M CB 0.437 33.028 32.600 -0.015 0.000 1.369 80 M HN -0.069 nan 8.290 nan 0.000 0.450 81 L N 0.585 121.810 121.223 0.003 0.000 2.562 81 L HA 0.472 4.810 4.340 -0.002 0.000 0.266 81 L C -2.101 174.779 176.870 0.017 0.000 0.949 81 L CA -0.256 54.587 54.840 0.005 0.000 0.879 81 L CB 1.899 43.955 42.059 -0.004 0.000 1.278 81 L HN -0.141 nan 8.230 nan 0.000 0.404 82 D N 4.928 125.342 120.400 0.023 0.000 2.498 82 D HA 0.666 5.305 4.640 -0.002 0.000 0.247 82 D C -0.905 175.417 176.300 0.036 0.000 1.070 82 D CA 0.160 54.183 54.000 0.039 0.000 0.842 82 D CB 2.532 43.366 40.800 0.057 0.000 1.361 82 D HN 0.400 nan 8.370 nan 0.000 0.484 83 I N 2.042 122.644 120.570 0.054 0.000 2.569 83 I HA 0.345 4.514 4.170 -0.002 0.000 0.290 83 I C -1.005 175.166 176.117 0.091 0.000 1.088 83 I CA -0.815 60.527 61.300 0.069 0.000 1.047 83 I CB 2.692 40.739 38.000 0.078 0.000 1.237 83 I HN 0.072 nan 8.210 nan 0.000 0.421 84 L N 6.342 127.624 121.223 0.097 0.000 2.333 84 L HA 0.591 4.930 4.340 -0.002 0.000 0.280 84 L C -1.321 175.642 176.870 0.155 0.000 1.004 84 L CA -0.374 54.533 54.840 0.112 0.000 0.820 84 L CB 1.392 43.505 42.059 0.090 0.000 1.247 84 L HN 0.673 nan 8.230 nan 0.000 0.416 85 H N 4.298 123.390 119.070 0.036 0.000 2.589 85 H HA 0.567 5.122 4.556 -0.002 0.000 0.351 85 H C -1.656 173.662 175.328 -0.017 0.000 1.074 85 H CA -0.511 55.553 56.048 0.026 0.000 1.203 85 H CB 1.782 31.559 29.762 0.024 0.000 1.558 85 H HN 0.789 nan 8.280 nan 0.000 0.522 86 C N 6.205 125.200 119.300 -0.508 0.000 2.535 86 C HA 0.769 5.228 4.460 -0.002 0.000 0.319 86 C C -1.591 173.223 174.990 -0.294 0.000 1.171 86 C CA -0.248 58.616 59.018 -0.257 0.000 1.394 86 C CB -0.016 27.768 27.740 0.073 0.000 1.990 86 C HN 0.698 nan 8.230 nan 0.000 0.466 87 V N 6.916 126.761 119.914 -0.116 0.000 2.841 87 V HA 0.585 4.704 4.120 -0.002 0.000 0.310 87 V C -0.450 175.616 176.094 -0.047 0.000 1.090 87 V CA -0.416 61.806 62.300 -0.129 0.000 0.930 87 V CB 2.049 33.711 31.823 -0.268 0.000 1.014 87 V HN 0.915 nan 8.190 nan 0.000 0.425 88 M N 4.497 124.040 119.600 -0.094 0.000 2.181 88 M HA 0.587 5.066 4.480 -0.002 0.000 0.323 88 M C -1.563 174.645 176.300 -0.153 0.000 1.004 88 M CA -0.086 55.144 55.300 -0.117 0.000 0.941 88 M CB 1.666 34.149 32.600 -0.195 0.000 1.579 88 M HN 0.463 nan 8.290 nan 0.000 0.427 89 F N 4.124 124.174 119.950 0.166 0.000 2.361 89 F HA 0.477 5.003 4.527 -0.003 0.000 0.364 89 F C -2.124 173.857 175.800 0.303 0.000 1.117 89 F CA -2.207 55.910 58.000 0.195 0.000 1.071 89 F CB 0.561 39.629 39.000 0.113 0.000 1.188 89 F HN 0.281 nan 8.300 nan 0.000 0.464 90 P HA 0.161 nan 4.420 nan 0.000 0.274 90 P C -0.407 177.010 177.300 0.195 0.000 1.237 90 P CA -0.539 62.710 63.100 0.248 0.000 0.793 90 P CB 0.642 32.419 31.700 0.128 0.000 0.977 91 R N 3.070 123.650 120.500 0.134 0.000 2.537 91 R HA 0.090 4.429 4.340 -0.002 0.000 0.280 91 R C -1.268 175.127 176.300 0.158 0.000 1.058 91 R CA -1.113 55.090 56.100 0.172 0.000 1.057 91 R CB -0.209 30.219 30.300 0.213 0.000 0.973 91 R HN 0.444 nan 8.270 nan 0.000 0.438 92 P HA -0.110 nan 4.420 nan 0.000 0.228 92 P C -0.037 177.252 177.300 -0.019 0.000 1.151 92 P CA 1.006 64.142 63.100 0.061 0.000 0.770 92 P CB 0.329 32.063 31.700 0.056 0.000 0.786 93 E N -1.204 118.930 120.200 -0.109 0.000 2.401 93 E HA -0.088 4.261 4.350 -0.002 0.000 0.199 93 E C -0.016 176.261 176.600 -0.537 0.000 1.023 93 E CA 0.815 57.007 56.400 -0.346 0.000 0.859 93 E CB -0.658 28.730 29.700 -0.520 0.000 0.780 93 E HN 0.463 nan 8.360 nan 0.000 0.523 94 Y N -0.457 119.819 120.300 -0.041 0.000 2.429 94 Y HA 0.272 4.821 4.550 -0.002 0.000 0.342 94 Y C 0.063 175.947 175.900 -0.026 0.000 1.004 94 Y CA -1.494 56.573 58.100 -0.055 0.000 1.075 94 Y CB 1.259 39.640 38.460 -0.132 0.000 1.214 94 Y HN -0.264 nan 8.280 nan 0.000 0.455 95 D N 3.737 124.221 120.400 0.140 0.000 2.558 95 D HA 0.277 4.916 4.640 -0.002 0.000 0.221 95 D C -1.241 175.099 176.300 0.066 0.000 1.143 95 D CA 0.340 54.406 54.000 0.110 0.000 1.010 95 D CB -0.495 40.388 40.800 0.139 0.000 1.068 95 D HN 0.433 nan 8.370 nan 0.000 0.511 96 L N 3.427 124.675 121.223 0.042 0.000 2.381 96 L HA 0.555 4.893 4.340 -0.002 0.000 0.268 96 L C -2.019 174.829 176.870 -0.037 0.000 0.997 96 L CA -2.017 52.838 54.840 0.025 0.000 0.818 96 L CB 2.420 44.539 42.059 0.099 0.000 1.310 96 L HN 0.112 nan 8.230 nan 0.000 0.416 97 P HA 0.177 nan 4.420 nan 0.000 0.277 97 P C -1.212 176.012 177.300 -0.127 0.000 1.276 97 P CA -0.492 62.461 63.100 -0.246 0.000 0.788 97 P CB 0.638 32.066 31.700 -0.455 0.000 1.114 98 M N 0.568 120.006 119.600 -0.271 0.000 2.113 98 M HA 0.284 4.763 4.480 -0.002 0.000 0.352 98 M C -0.174 175.960 176.300 -0.277 0.000 1.170 98 M CA -0.512 54.591 55.300 -0.328 0.000 1.053 98 M CB -0.341 31.766 32.600 -0.821 0.000 1.601 98 M HN 0.290 nan 8.290 nan 0.000 0.459 99 F N 2.092 121.866 119.950 -0.294 0.000 2.396 99 F HA 0.666 5.192 4.527 -0.002 0.000 0.343 99 F C 0.245 175.983 175.800 -0.103 0.000 1.104 99 F CA 0.035 57.900 58.000 -0.226 0.000 1.161 99 F CB 1.074 39.996 39.000 -0.131 0.000 1.146 99 F HN 0.609 nan 8.300 nan 0.000 0.522 100 G N 3.810 112.048 108.800 -0.936 0.000 2.731 100 G HA2 0.564 4.522 3.960 -0.002 0.000 0.298 100 G HA3 0.564 4.522 3.960 -0.002 0.000 0.298 100 G C -1.945 172.524 174.900 -0.718 0.000 1.424 100 G CA -0.581 44.169 45.100 -0.583 0.000 1.029 100 G HN 1.146 nan 8.290 nan 0.000 0.518 101 C N 0.174 119.209 119.300 -0.441 0.000 3.086 101 C HA 0.931 5.390 4.460 -0.002 0.000 0.311 101 C C -1.350 173.623 174.990 -0.028 0.000 1.260 101 C CA -1.120 57.799 59.018 -0.165 0.000 1.426 101 C CB 2.014 29.720 27.740 -0.057 0.000 1.826 101 C HN 0.677 nan 8.230 nan 0.000 0.474 102 D N 1.025 121.467 120.400 0.070 0.000 2.857 102 D HA 0.642 5.281 4.640 -0.002 0.000 0.227 102 D C -1.650 174.696 176.300 0.075 0.000 1.192 102 D CA -0.120 53.941 54.000 0.101 0.000 0.857 102 D CB 2.389 43.271 40.800 0.137 0.000 1.645 102 D HN 0.509 nan 8.370 nan 0.000 0.482 103 L N 1.856 123.117 121.223 0.063 0.000 2.409 103 L HA 0.446 4.785 4.340 -0.002 0.000 0.272 103 L C -1.083 175.786 176.870 -0.001 0.000 0.980 103 L CA -0.742 54.093 54.840 -0.009 0.000 0.826 103 L CB 2.005 44.068 42.059 0.006 0.000 1.268 103 L HN 0.162 nan 8.230 nan 0.000 0.407 104 V N 3.558 123.450 119.914 -0.036 0.000 2.531 104 V HA 0.975 5.094 4.120 -0.002 0.000 0.301 104 V C 0.265 176.318 176.094 -0.068 0.000 1.034 104 V CA -0.190 62.099 62.300 -0.019 0.000 0.865 104 V CB 1.245 33.076 31.823 0.014 0.000 0.995 104 V HN 0.863 nan 8.190 nan 0.000 0.424 105 G N 2.042 110.808 108.800 -0.057 0.000 2.870 105 G HA2 0.872 4.831 3.960 -0.002 0.000 0.299 105 G HA3 0.872 4.831 3.960 -0.002 0.000 0.299 105 G C -0.433 174.452 174.900 -0.026 0.000 1.324 105 G CA -0.508 44.543 45.100 -0.081 0.000 0.808 105 G HN 1.363 nan 8.290 nan 0.000 0.535 106 G N -0.422 108.374 108.800 -0.007 0.000 1.932 106 G HA2 0.565 4.523 3.960 -0.002 0.000 0.260 106 G HA3 0.565 4.523 3.960 -0.002 0.000 0.260 106 G C -0.076 174.843 174.900 0.032 0.000 1.708 106 G CA 0.168 45.276 45.100 0.014 0.000 0.912 106 G HN 1.892 nan 8.290 nan 0.000 0.710 107 R N 1.154 121.682 120.500 0.047 0.000 3.127 107 R HA -0.067 4.272 4.340 -0.002 0.000 0.247 107 R C 1.078 177.416 176.300 0.063 0.000 0.896 107 R CA 1.439 57.566 56.100 0.046 0.000 0.624 107 R CB -1.869 28.445 30.300 0.024 0.000 1.154 107 R HN 2.657 nan 8.270 nan 0.000 0.474 108 G N -1.335 107.535 108.800 0.116 0.000 2.176 108 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.253 108 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.253 108 G C -0.109 174.922 174.900 0.219 0.000 0.979 108 G CA 0.558 45.738 45.100 0.134 0.000 0.641 108 G HN 0.606 nan 8.290 nan 0.000 0.530 109 Q N -0.802 119.098 119.800 0.166 0.000 2.379 109 Q HA 0.661 4.999 4.340 -0.002 0.000 0.278 109 Q C -0.853 175.058 176.000 -0.149 0.000 1.068 109 Q CA -0.597 55.225 55.803 0.032 0.000 0.816 109 Q CB 2.170 30.913 28.738 0.008 0.000 1.387 109 Q HN 0.328 nan 8.270 nan 0.000 0.413 110 I N 1.379 121.818 120.570 -0.220 0.000 2.354 110 I HA 0.122 4.291 4.170 -0.002 0.000 0.286 110 I C 1.229 177.245 176.117 -0.167 0.000 1.007 110 I CA 0.065 61.208 61.300 -0.262 0.000 1.167 110 I CB 1.523 39.306 38.000 -0.361 0.000 1.320 110 I HN 0.661 nan 8.210 nan 0.000 0.458 111 S N 4.375 119.998 115.700 -0.128 0.000 2.446 111 S HA 0.337 4.806 4.470 -0.002 0.000 0.225 111 S C 0.712 175.242 174.600 -0.118 0.000 1.016 111 S CA 0.163 58.301 58.200 -0.102 0.000 0.943 111 S CB 0.278 63.441 63.200 -0.062 0.000 0.786 111 S HN 0.647 nan 8.310 nan 0.000 0.508 112 A N 0.218 122.967 122.820 -0.118 0.000 2.488 112 A HA 0.825 5.143 4.320 -0.002 0.000 0.295 112 A C -0.916 176.580 177.584 -0.146 0.000 1.045 112 A CA -0.260 51.731 52.037 -0.076 0.000 0.703 112 A CB 1.352 20.403 19.000 0.084 0.000 1.271 112 A HN 1.009 nan 8.150 nan 0.000 0.400 113 A N 1.941 124.624 122.820 -0.229 0.000 2.381 113 A HA 0.792 5.110 4.320 -0.002 0.000 0.299 113 A C -1.043 176.431 177.584 -0.183 0.000 1.049 113 A CA -0.263 51.478 52.037 -0.493 0.000 0.715 113 A CB 0.802 18.999 19.000 -1.338 0.000 1.222 113 A HN 1.705 nan 8.150 nan 0.000 0.428 114 I N 1.616 122.205 120.570 0.031 0.000 2.686 114 I HA 0.822 4.991 4.170 -0.002 0.000 0.295 114 I C -0.493 175.743 176.117 0.199 0.000 1.114 114 I CA -0.528 60.824 61.300 0.087 0.000 1.038 114 I CB 1.999 39.830 38.000 -0.282 0.000 1.238 114 I HN 0.953 nan 8.210 nan 0.000 0.420 115 A N 4.847 127.767 122.820 0.166 0.000 2.520 115 A HA 0.772 5.090 4.320 -0.002 0.000 0.298 115 A C -1.810 175.864 177.584 0.149 0.000 1.051 115 A CA -0.392 51.701 52.037 0.094 0.000 0.690 115 A CB 1.785 20.821 19.000 0.061 0.000 1.281 115 A HN 0.685 nan 8.150 nan 0.000 0.402 116 D N 0.205 120.601 120.400 -0.007 0.000 2.623 116 D HA 0.509 5.148 4.640 -0.002 0.000 0.241 116 D C -1.615 174.552 176.300 -0.222 0.000 1.241 116 D CA -0.307 53.671 54.000 -0.037 0.000 0.788 116 D CB 1.386 42.231 40.800 0.076 0.000 1.413 116 D HN 0.380 nan 8.370 nan 0.000 0.429 117 L N 2.154 123.191 121.223 -0.310 0.000 2.297 117 L HA 0.448 4.786 4.340 -0.002 0.000 0.277 117 L C -0.294 176.468 176.870 -0.179 0.000 1.040 117 L CA -0.491 54.176 54.840 -0.289 0.000 0.867 117 L CB 1.225 43.057 42.059 -0.377 0.000 1.244 117 L HN 0.199 nan 8.230 nan 0.000 0.433 118 S N 4.444 120.057 115.700 -0.146 0.000 2.537 118 S HA 0.381 4.849 4.470 -0.002 0.000 0.275 118 S C -2.254 172.247 174.600 -0.165 0.000 1.272 118 S CA -1.103 57.054 58.200 -0.070 0.000 1.050 118 S CB 0.890 64.101 63.200 0.019 0.000 0.961 118 S HN 0.338 nan 8.310 nan 0.000 0.496 119 P HA 0.107 nan 4.420 nan 0.000 0.271 119 P C 0.675 177.913 177.300 -0.103 0.000 1.218 119 P CA -0.364 62.649 63.100 -0.144 0.000 0.780 119 P CB 0.694 32.351 31.700 -0.071 0.000 0.901 120 V N -1.243 118.602 119.914 -0.115 0.000 3.645 120 V HA 0.175 4.294 4.120 -0.002 0.000 0.275 120 V C 0.927 177.089 176.094 0.113 0.000 1.356 120 V CA 0.089 62.388 62.300 -0.002 0.000 1.051 120 V CB -1.744 30.081 31.823 0.004 0.000 0.828 120 V HN 0.439 nan 8.190 nan 0.000 0.441 121 H N 0.604 119.665 119.070 -0.015 0.000 2.871 121 H HA 0.244 4.799 4.556 -0.002 0.000 0.355 121 H C 1.027 176.357 175.328 0.004 0.000 1.092 121 H CA 0.167 56.213 56.048 -0.004 0.000 1.420 121 H CB 1.381 31.139 29.762 -0.006 0.000 1.400 121 H HN 0.179 nan 8.280 nan 0.000 0.604 122 L N 1.325 122.623 121.223 0.125 0.000 2.109 122 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 122 L C 1.523 178.428 176.870 0.059 0.000 1.086 122 L CA 0.953 55.834 54.840 0.067 0.000 0.760 122 L CB -0.344 41.733 42.059 0.031 0.000 0.910 122 L HN 0.739 nan 8.230 nan 0.000 0.437 123 D N -0.324 120.113 120.400 0.062 0.000 2.323 123 D HA -0.056 4.583 4.640 -0.002 0.000 0.239 123 D C 0.747 177.087 176.300 0.067 0.000 1.129 123 D CA -0.168 53.864 54.000 0.052 0.000 0.865 123 D CB -0.094 40.728 40.800 0.038 0.000 0.913 123 D HN 0.167 nan 8.370 nan 0.000 0.517 124 R N -1.475 119.073 120.500 0.079 0.000 3.922 124 R HA -0.163 4.175 4.340 -0.002 0.000 0.447 124 R C 0.086 176.421 176.300 0.058 0.000 1.035 124 R CA 1.313 57.446 56.100 0.055 0.000 1.289 124 R CB -2.942 27.377 30.300 0.030 0.000 1.906 124 R HN 0.560 nan 8.270 nan 0.000 0.540 125 T N -0.867 113.757 114.554 0.117 0.000 2.899 125 T HA 0.585 4.933 4.350 -0.002 0.000 0.295 125 T C 0.681 175.361 174.700 -0.033 0.000 1.033 125 T CA -0.764 61.408 62.100 0.120 0.000 1.084 125 T CB 1.431 70.426 68.868 0.212 0.000 0.979 125 T HN 0.166 nan 8.240 nan 0.000 0.532 126 L N 2.338 123.540 121.223 -0.035 0.000 2.360 126 L HA 0.470 4.808 4.340 -0.002 0.000 0.271 126 L C -2.052 174.767 176.870 -0.085 0.000 1.057 126 L CA -2.763 51.959 54.840 -0.197 0.000 0.803 126 L CB 1.111 43.123 42.059 -0.077 0.000 1.207 126 L HN 0.484 nan 8.230 nan 0.000 0.445 127 P HA -0.061 nan 4.420 nan 0.000 0.269 127 P C 0.389 177.799 177.300 0.184 0.000 1.217 127 P CA -0.099 63.072 63.100 0.118 0.000 0.783 127 P CB 0.513 32.301 31.700 0.146 0.000 0.898 128 E N 1.467 121.769 120.200 0.168 0.000 2.070 128 E HA -0.258 4.090 4.350 -0.002 0.000 0.197 128 E C 1.556 178.230 176.600 0.123 0.000 1.004 128 E CA 2.307 58.788 56.400 0.134 0.000 0.805 128 E CB -0.480 29.281 29.700 0.102 0.000 0.744 128 E HN 0.457 nan 8.360 nan 0.000 0.451 129 S N -0.643 115.131 115.700 0.124 0.000 2.399 129 S HA -0.192 4.277 4.470 -0.002 0.000 0.231 129 S C 1.897 176.497 174.600 -0.000 0.000 1.022 129 S CA 1.097 59.324 58.200 0.045 0.000 0.983 129 S CB -0.733 62.470 63.200 0.004 0.000 0.803 129 S HN 0.408 nan 8.310 nan 0.000 0.480 130 Y N 2.859 123.139 120.300 -0.033 0.000 2.200 130 Y HA -0.014 4.534 4.550 -0.002 0.000 0.290 130 Y C 2.726 178.540 175.900 -0.144 0.000 1.137 130 Y CA 1.075 59.117 58.100 -0.097 0.000 1.163 130 Y CB -0.771 37.626 38.460 -0.106 0.000 0.988 130 Y HN 0.244 nan 8.280 nan 0.000 0.518 131 N N -0.222 118.555 118.700 0.128 0.000 2.043 131 N HA -0.174 4.564 4.740 -0.002 0.000 0.193 131 N C 1.946 177.497 175.510 0.068 0.000 1.037 131 N CA 1.833 54.964 53.050 0.134 0.000 0.851 131 N CB -0.664 37.945 38.487 0.205 0.000 1.027 131 N HN 0.254 nan 8.380 nan 0.000 0.422 132 S N 1.037 116.766 115.700 0.049 0.000 2.356 132 S HA -0.068 4.401 4.470 -0.002 0.000 0.223 132 S C 2.153 176.747 174.600 -0.011 0.000 1.032 132 S CA 1.213 59.431 58.200 0.030 0.000 1.005 132 S CB -0.375 62.836 63.200 0.018 0.000 0.867 132 S HN 0.520 nan 8.310 nan 0.000 0.449 133 A N 1.415 124.196 122.820 -0.064 0.000 1.898 133 A HA 0.071 4.390 4.320 -0.002 0.000 0.216 133 A C 2.120 179.638 177.584 -0.110 0.000 1.181 133 A CA 1.044 53.025 52.037 -0.093 0.000 0.620 133 A CB -0.670 18.242 19.000 -0.147 0.000 0.819 133 A HN 0.451 nan 8.150 nan 0.000 0.442 134 L N -0.120 120.960 121.223 -0.239 0.000 2.217 134 L HA -0.103 4.235 4.340 -0.002 0.000 0.211 134 L C 2.883 179.694 176.870 -0.098 0.000 1.107 134 L CA 1.608 56.212 54.840 -0.393 0.000 0.783 134 L CB -0.700 40.562 42.059 -1.329 0.000 0.919 134 L HN 0.644 nan 8.230 nan 0.000 0.442 135 T N -4.863 109.726 114.554 0.059 0.000 2.985 135 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 135 T C 1.987 176.764 174.700 0.129 0.000 1.076 135 T CA 1.043 63.283 62.100 0.232 0.000 1.135 135 T CB -0.130 68.885 68.868 0.245 0.000 0.890 135 T HN 0.108 nan 8.240 nan 0.000 0.480 136 S N 1.181 116.921 115.700 0.066 0.000 2.419 136 S HA 0.154 4.623 4.470 -0.002 0.000 0.235 136 S C 0.835 175.461 174.600 0.044 0.000 1.019 136 S CA 0.400 58.625 58.200 0.043 0.000 0.982 136 S CB -0.666 62.543 63.200 0.015 0.000 0.789 136 S HN 0.512 nan 8.310 nan 0.000 0.490 137 L N 2.432 123.690 121.223 0.057 0.000 2.452 137 L HA 0.136 4.474 4.340 -0.002 0.000 0.267 137 L C 0.449 177.357 176.870 0.065 0.000 1.188 137 L CA -0.670 54.203 54.840 0.055 0.000 0.821 137 L CB 0.105 42.206 42.059 0.071 0.000 1.102 137 L HN 0.161 nan 8.230 nan 0.000 0.470 138 N N 0.890 119.612 118.700 0.037 0.000 2.412 138 N HA -0.001 4.738 4.740 -0.002 0.000 0.254 138 N C -0.259 175.279 175.510 0.046 0.000 1.232 138 N CA 0.069 53.136 53.050 0.028 0.000 0.880 138 N CB 0.167 38.652 38.487 -0.003 0.000 1.076 138 N HN 0.561 nan 8.380 nan 0.000 0.458 139 T N 1.375 115.957 114.554 0.046 0.000 2.928 139 T HA 0.210 4.559 4.350 -0.002 0.000 0.305 139 T C 0.768 175.472 174.700 0.007 0.000 1.035 139 T CA -0.288 61.845 62.100 0.054 0.000 1.145 139 T CB 0.323 69.218 68.868 0.045 0.000 0.963 139 T HN 0.219 nan 8.240 nan 0.000 0.545 140 L N 3.042 124.272 121.223 0.013 0.000 2.309 140 L HA 0.433 4.772 4.340 -0.002 0.000 0.282 140 L C 0.217 177.011 176.870 -0.127 0.000 1.036 140 L CA -1.045 53.715 54.840 -0.133 0.000 0.806 140 L CB 0.905 42.815 42.059 -0.248 0.000 1.220 140 L HN 0.534 nan 8.230 nan 0.000 0.429 141 N N 2.900 121.465 118.700 -0.225 0.000 2.949 141 N HA 0.313 5.051 4.740 -0.002 0.000 0.243 141 N C -0.893 174.515 175.510 -0.170 0.000 1.113 141 N CA -0.131 52.846 53.050 -0.122 0.000 0.980 141 N CB 0.132 38.572 38.487 -0.079 0.000 1.256 141 N HN 0.293 nan 8.380 nan 0.000 0.508 142 F N 0.356 120.313 119.950 0.012 0.000 2.456 142 F HA 0.059 4.584 4.527 -0.002 0.000 0.358 142 F C 2.043 177.833 175.800 -0.016 0.000 1.095 142 F CA -0.342 57.659 58.000 0.001 0.000 1.216 142 F CB 0.889 39.892 39.000 0.004 0.000 1.125 142 F HN 0.326 nan 8.300 nan 0.000 0.549 143 S N 1.295 117.086 115.700 0.152 0.000 2.453 143 S HA -0.076 4.393 4.470 -0.002 0.000 0.231 143 S C 0.631 175.258 174.600 0.045 0.000 1.005 143 S CA 0.625 58.867 58.200 0.069 0.000 0.949 143 S CB -0.105 63.118 63.200 0.039 0.000 0.774 143 S HN 0.706 nan 8.310 nan 0.000 0.510 144 Q N 2.060 121.889 119.800 0.048 0.000 2.831 144 Q HA 0.377 4.715 4.340 -0.002 0.000 0.366 144 Q C -2.787 173.149 176.000 -0.106 0.000 0.899 144 Q CA -1.732 54.047 55.803 -0.039 0.000 0.987 144 Q CB 1.430 30.128 28.738 -0.067 0.000 1.382 144 Q HN 0.474 nan 8.270 nan 0.000 0.403 145 P HA 0.178 nan 4.420 nan 0.000 0.272 145 P C -0.248 176.898 177.300 -0.256 0.000 1.240 145 P CA -0.175 62.838 63.100 -0.145 0.000 0.791 145 P CB 1.254 32.929 31.700 -0.042 0.000 0.978 146 R N -0.114 120.137 120.500 -0.415 0.000 2.807 146 R HA 0.372 4.711 4.340 -0.002 0.000 0.276 146 R C -0.149 175.967 176.300 -0.307 0.000 0.979 146 R CA -0.819 54.946 56.100 -0.557 0.000 0.928 146 R CB 1.800 31.317 30.300 -1.305 0.000 1.191 146 R HN 0.489 nan 8.270 nan 0.000 0.471 147 E N 1.879 121.986 120.200 -0.155 0.000 2.259 147 E HA 0.178 4.527 4.350 -0.002 0.000 0.281 147 E C -0.572 176.114 176.600 0.144 0.000 1.027 147 E CA -0.408 55.993 56.400 0.000 0.000 0.838 147 E CB 0.849 30.539 29.700 -0.016 0.000 1.066 147 E HN 0.286 nan 8.360 nan 0.000 0.401 148 L N 5.960 127.254 121.223 0.119 0.000 2.439 148 L HA 0.252 4.591 4.340 -0.002 0.000 0.269 148 L C -1.697 175.120 176.870 -0.089 0.000 1.179 148 L CA -1.598 53.242 54.840 0.001 0.000 0.828 148 L CB -0.044 41.965 42.059 -0.083 0.000 1.106 148 L HN 0.502 nan 8.230 nan 0.000 0.467 149 P HA 0.125 nan 4.420 nan 0.000 0.277 149 P C -0.050 177.094 177.300 -0.260 0.000 1.271 149 P CA -0.474 62.491 63.100 -0.224 0.000 0.795 149 P CB 0.694 32.237 31.700 -0.262 0.000 1.101 150 E N -0.423 119.724 120.200 -0.088 0.000 2.347 150 E HA -0.065 4.284 4.350 -0.002 0.000 0.196 150 E C 1.385 177.997 176.600 0.019 0.000 1.008 150 E CA 0.507 56.892 56.400 -0.026 0.000 0.852 150 E CB -0.176 29.542 29.700 0.031 0.000 0.783 150 E HN 0.612 nan 8.360 nan 0.000 0.505 151 W N -0.316 120.981 121.300 -0.005 0.000 2.961 151 W HA 0.134 4.793 4.660 -0.002 0.000 0.240 151 W C 0.973 177.450 176.519 -0.069 0.000 1.305 151 W CA 0.602 57.917 57.345 -0.049 0.000 1.465 151 W CB -0.501 28.916 29.460 -0.072 0.000 1.135 151 W HN -0.082 nan 8.180 nan 0.000 0.688 152 G N 2.368 110.906 108.800 -0.438 0.000 3.124 152 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.212 152 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.212 152 G C 1.118 175.954 174.900 -0.106 0.000 1.181 152 G CA 0.380 45.258 45.100 -0.370 0.000 0.803 152 G HN 0.356 nan 8.290 nan 0.000 0.529 153 N N 1.339 119.985 118.700 -0.089 0.000 2.635 153 N HA -0.123 4.616 4.740 -0.002 0.000 0.191 153 N C 1.879 177.336 175.510 -0.088 0.000 1.155 153 N CA 0.957 53.979 53.050 -0.048 0.000 0.927 153 N CB -0.533 37.943 38.487 -0.019 0.000 0.976 153 N HN 0.601 nan 8.380 nan 0.000 0.448 154 I N -4.539 115.889 120.570 -0.237 0.000 3.111 154 I HA 0.199 4.367 4.170 -0.002 0.000 0.272 154 I C -0.211 175.711 176.117 -0.325 0.000 1.268 154 I CA -0.072 61.047 61.300 -0.301 0.000 1.467 154 I CB -0.349 37.394 38.000 -0.429 0.000 1.087 154 I HN -0.206 nan 8.210 nan 0.000 0.467 155 F N 2.036 121.979 119.950 -0.011 0.000 2.377 155 F HA 0.388 4.914 4.527 -0.002 0.000 0.328 155 F C 1.361 177.145 175.800 -0.027 0.000 1.094 155 F CA -0.822 57.166 58.000 -0.021 0.000 1.093 155 F CB 1.134 40.082 39.000 -0.087 0.000 1.214 155 F HN 0.006 nan 8.300 nan 0.000 0.518 156 S N -0.005 115.806 115.700 0.186 0.000 2.655 156 S HA 0.122 4.591 4.470 -0.002 0.000 0.265 156 S C 0.552 175.172 174.600 0.033 0.000 1.240 156 S CA -0.775 57.477 58.200 0.086 0.000 0.986 156 S CB 0.850 64.116 63.200 0.111 0.000 0.985 156 S HN 0.602 nan 8.310 nan 0.000 0.562 157 D N 0.032 120.370 120.400 -0.104 0.000 2.350 157 D HA 0.026 4.665 4.640 -0.002 0.000 0.216 157 D C 0.846 176.944 176.300 -0.338 0.000 0.968 157 D CA 0.934 54.783 54.000 -0.251 0.000 0.894 157 D CB -0.340 40.227 40.800 -0.388 0.000 0.909 157 D HN 0.620 nan 8.370 nan 0.000 0.520 158 F N 0.291 120.268 119.950 0.044 0.000 2.776 158 F HA 0.089 4.614 4.527 -0.002 0.000 0.300 158 F C 1.443 177.339 175.800 0.161 0.000 1.116 158 F CA -0.516 57.538 58.000 0.091 0.000 1.375 158 F CB 0.014 39.009 39.000 -0.008 0.000 1.109 158 F HN -0.130 nan 8.300 nan 0.000 0.585 159 C N 2.644 122.064 119.300 0.200 0.000 2.611 159 C HA 0.241 4.700 4.460 -0.002 0.000 0.416 159 C C 0.401 175.494 174.990 0.171 0.000 1.366 159 C CA -0.606 58.502 59.018 0.150 0.000 1.761 159 C CB -1.301 26.445 27.740 0.009 0.000 2.619 159 C HN 0.263 nan 8.230 nan 0.000 0.606 160 I N 6.780 127.473 120.570 0.204 0.000 2.362 160 I HA 0.414 4.583 4.170 -0.002 0.000 0.289 160 I C -0.551 175.660 176.117 0.157 0.000 0.994 160 I CA -0.205 61.202 61.300 0.177 0.000 1.158 160 I CB 1.180 39.302 38.000 0.203 0.000 1.315 160 I HN 0.559 nan 8.210 nan 0.000 0.451 161 F N 8.885 128.750 119.950 -0.141 0.000 2.716 161 F HA 0.612 5.137 4.527 -0.003 0.000 0.354 161 F C -0.828 174.823 175.800 -0.249 0.000 1.168 161 F CA -0.982 56.895 58.000 -0.207 0.000 1.045 161 F CB 1.117 39.981 39.000 -0.226 0.000 1.311 161 F HN 0.131 nan 8.300 nan 0.000 0.477 162 V N 3.270 122.987 119.914 -0.328 0.000 3.160 162 V HA 0.689 4.808 4.120 -0.002 0.000 0.310 162 V C -1.274 174.556 176.094 -0.440 0.000 1.181 162 V CA -1.192 60.817 62.300 -0.484 0.000 1.047 162 V CB 2.178 33.594 31.823 -0.678 0.000 1.068 162 V HN 0.733 nan 8.190 nan 0.000 0.441 163 R N 2.181 122.474 120.500 -0.346 0.000 2.275 163 R HA 0.547 4.886 4.340 -0.002 0.000 0.326 163 R C -2.801 173.396 176.300 -0.171 0.000 0.973 163 R CA -1.952 53.997 56.100 -0.251 0.000 0.854 163 R CB 1.741 31.921 30.300 -0.200 0.000 1.156 163 R HN 0.630 nan 8.270 nan 0.000 0.487 164 P HA 0.044 nan 4.420 nan 0.000 0.271 164 P C -0.030 177.259 177.300 -0.017 0.000 1.233 164 P CA 0.058 63.131 63.100 -0.045 0.000 0.764 164 P CB 1.461 33.122 31.700 -0.065 0.000 0.825 165 S N 1.063 116.779 115.700 0.027 0.000 2.456 165 S HA 0.077 4.546 4.470 -0.002 0.000 0.224 165 S C 0.811 175.427 174.600 0.026 0.000 1.035 165 S CA 0.176 58.385 58.200 0.015 0.000 0.940 165 S CB -0.317 62.893 63.200 0.016 0.000 0.799 165 S HN 0.534 nan 8.310 nan 0.000 0.508 166 S N 0.832 116.558 115.700 0.044 0.000 2.671 166 S HA 0.630 5.099 4.470 -0.002 0.000 0.299 166 S C -2.776 171.859 174.600 0.059 0.000 1.116 166 S CA -1.516 56.709 58.200 0.042 0.000 0.912 166 S CB 1.372 64.591 63.200 0.031 0.000 1.130 166 S HN -0.079 nan 8.310 nan 0.000 0.501 167 P HA -0.001 nan 4.420 nan 0.000 0.222 167 P C 1.192 178.528 177.300 0.061 0.000 1.147 167 P CA 0.806 63.944 63.100 0.064 0.000 0.790 167 P CB 0.106 31.833 31.700 0.046 0.000 0.780 168 E N 0.416 120.642 120.200 0.043 0.000 2.077 168 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 168 E C 1.722 178.353 176.600 0.052 0.000 0.989 168 E CA 1.037 57.455 56.400 0.030 0.000 0.800 168 E CB -0.108 29.594 29.700 0.003 0.000 0.746 168 E HN 0.303 nan 8.360 nan 0.000 0.452 169 E N 0.216 120.468 120.200 0.087 0.000 2.107 169 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 169 E C 2.034 178.809 176.600 0.291 0.000 0.982 169 E CA 0.810 57.324 56.400 0.190 0.000 0.809 169 E CB 0.010 29.860 29.700 0.250 0.000 0.756 169 E HN 0.342 nan 8.360 nan 0.000 0.459 170 E N 0.753 121.066 120.200 0.189 0.000 2.085 170 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 170 E C 2.058 178.791 176.600 0.221 0.000 0.994 170 E CA 1.091 57.606 56.400 0.191 0.000 0.801 170 E CB -0.110 29.673 29.700 0.139 0.000 0.743 170 E HN 0.201 nan 8.360 nan 0.000 0.453 171 A N 0.695 123.603 122.820 0.148 0.000 1.930 171 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 171 A C 2.113 179.759 177.584 0.103 0.000 1.175 171 A CA 1.160 53.259 52.037 0.105 0.000 0.627 171 A CB -0.382 18.652 19.000 0.057 0.000 0.815 171 A HN 0.139 nan 8.150 nan 0.000 0.443 172 M N -2.017 117.655 119.600 0.119 0.000 2.108 172 M HA -0.097 4.382 4.480 -0.002 0.000 0.261 172 M C 2.039 178.469 176.300 0.217 0.000 1.066 172 M CA 1.871 57.221 55.300 0.084 0.000 1.107 172 M CB -0.344 32.217 32.600 -0.065 0.000 1.356 172 M HN 0.592 nan 8.290 nan 0.000 0.406 173 F N 0.586 120.681 119.950 0.241 0.000 2.113 173 F HA -0.186 4.340 4.527 -0.002 0.000 0.297 173 F C 1.953 177.780 175.800 0.043 0.000 1.103 173 F CA 1.372 59.487 58.000 0.191 0.000 1.248 173 F CB -0.360 38.700 39.000 0.100 0.000 0.999 173 F HN 0.003 nan 8.300 nan 0.000 0.475 174 L N 0.702 121.974 121.223 0.083 0.000 2.042 174 L HA -0.025 4.313 4.340 -0.002 0.000 0.210 174 L C 2.410 179.199 176.870 -0.136 0.000 1.076 174 L CA 2.297 57.109 54.840 -0.046 0.000 0.749 174 L CB -1.428 40.675 42.059 0.074 0.000 0.893 174 L HN 0.224 nan 8.230 nan 0.000 0.432 175 G N -0.908 107.841 108.800 -0.086 0.000 2.418 175 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.217 175 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.217 175 G C 1.716 176.505 174.900 -0.185 0.000 1.158 175 G CA 0.840 45.879 45.100 -0.102 0.000 0.771 175 G HN 0.370 nan 8.290 nan 0.000 0.545 176 R N 0.385 120.721 120.500 -0.274 0.000 2.073 176 R HA 0.055 4.394 4.340 -0.002 0.000 0.229 176 R C 2.592 178.482 176.300 -0.683 0.000 1.120 176 R CA 1.314 57.137 56.100 -0.461 0.000 0.967 176 R CB -1.014 29.013 30.300 -0.455 0.000 0.862 176 R HN 0.200 nan 8.270 nan 0.000 0.436 177 V N 1.383 120.921 119.914 -0.627 0.000 2.332 177 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 177 V C 2.581 178.590 176.094 -0.143 0.000 1.055 177 V CA 2.304 64.375 62.300 -0.382 0.000 1.038 177 V CB -0.652 30.972 31.823 -0.332 0.000 0.651 177 V HN 0.415 nan 8.190 nan 0.000 0.450 178 R N 0.152 120.552 120.500 -0.166 0.000 2.091 178 R HA -0.232 4.107 4.340 -0.002 0.000 0.238 178 R C 2.263 178.528 176.300 -0.057 0.000 1.136 178 R CA 2.219 58.258 56.100 -0.101 0.000 0.959 178 R CB -0.257 29.990 30.300 -0.089 0.000 0.856 178 R HN 0.637 nan 8.270 nan 0.000 0.437 179 E N -0.403 119.750 120.200 -0.079 0.000 2.077 179 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 179 E C 1.909 178.597 176.600 0.145 0.000 0.989 179 E CA 1.209 57.603 56.400 -0.008 0.000 0.800 179 E CB -0.148 29.526 29.700 -0.044 0.000 0.746 179 E HN 0.277 nan 8.360 nan 0.000 0.452 180 F N 0.827 120.774 119.950 -0.006 0.000 2.126 180 F HA -0.162 4.363 4.527 -0.002 0.000 0.299 180 F C 2.157 177.970 175.800 0.023 0.000 1.096 180 F CA 0.977 59.010 58.000 0.056 0.000 1.255 180 F CB -0.864 38.257 39.000 0.202 0.000 0.997 180 F HN 0.037 nan 8.300 nan 0.000 0.479 181 L N -0.552 120.739 121.223 0.113 0.000 2.093 181 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 181 L C 2.509 179.386 176.870 0.011 0.000 1.085 181 L CA 1.079 55.868 54.840 -0.085 0.000 0.755 181 L CB -0.547 41.372 42.059 -0.234 0.000 0.904 181 L HN 0.192 nan 8.230 nan 0.000 0.435 182 Q N -0.809 118.992 119.800 0.001 0.000 2.079 182 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 182 Q C 2.356 178.295 176.000 -0.101 0.000 0.974 182 Q CA 1.334 57.095 55.803 -0.070 0.000 0.840 182 Q CB -0.278 28.418 28.738 -0.070 0.000 0.898 182 Q HN 0.383 nan 8.270 nan 0.000 0.430 183 V N 0.685 120.566 119.914 -0.055 0.000 2.343 183 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 183 V C 2.218 178.207 176.094 -0.176 0.000 1.051 183 V CA 2.144 64.347 62.300 -0.160 0.000 1.036 183 V CB -0.690 31.041 31.823 -0.154 0.000 0.654 183 V HN 0.367 nan 8.190 nan 0.000 0.451 184 H N -0.327 118.695 119.070 -0.080 0.000 2.353 184 H HA -0.163 4.392 4.556 -0.002 0.000 0.300 184 H C 2.267 177.650 175.328 0.093 0.000 1.090 184 H CA 2.020 58.132 56.048 0.105 0.000 1.327 184 H CB -0.603 29.266 29.762 0.178 0.000 1.383 184 H HN 0.444 nan 8.280 nan 0.000 0.508 185 C N 0.375 119.674 119.300 -0.003 0.000 2.425 185 C HA -0.119 4.340 4.460 -0.002 0.000 0.277 185 C C 2.673 177.598 174.990 -0.108 0.000 1.280 185 C CA 1.039 60.027 59.018 -0.050 0.000 1.744 185 C CB -0.825 26.903 27.740 -0.019 0.000 1.989 185 C HN 0.660 nan 8.230 nan 0.000 0.491 186 Q N 0.632 120.332 119.800 -0.166 0.000 2.084 186 Q HA -0.073 4.266 4.340 -0.002 0.000 0.202 186 Q C 2.523 178.435 176.000 -0.147 0.000 0.978 186 Q CA 1.843 57.542 55.803 -0.173 0.000 0.844 186 Q CB -0.490 28.127 28.738 -0.202 0.000 0.898 186 Q HN 0.783 nan 8.270 nan 0.000 0.426 187 G N 0.793 109.487 108.800 -0.177 0.000 2.446 187 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.217 187 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.217 187 G C 1.509 176.396 174.900 -0.022 0.000 1.168 187 G CA 0.933 45.983 45.100 -0.083 0.000 0.771 187 G HN 0.435 nan 8.290 nan 0.000 0.551 188 A N 0.545 123.313 122.820 -0.086 0.000 1.902 188 A HA 0.045 4.363 4.320 -0.002 0.000 0.217 188 A C 2.402 179.856 177.584 -0.216 0.000 1.181 188 A CA 1.376 53.277 52.037 -0.227 0.000 0.623 188 A CB -0.336 18.516 19.000 -0.247 0.000 0.818 188 A HN 0.391 nan 8.150 nan 0.000 0.443 189 I N -0.580 119.911 120.570 -0.133 0.000 2.439 189 I HA -0.161 4.007 4.170 -0.002 0.000 0.251 189 I C 2.669 178.739 176.117 -0.079 0.000 1.139 189 I CA 0.891 62.127 61.300 -0.107 0.000 1.438 189 I CB -0.078 37.879 38.000 -0.073 0.000 1.085 189 I HN 0.326 nan 8.210 nan 0.000 0.427 190 A N 0.751 123.533 122.820 -0.063 0.000 2.167 190 A HA 0.351 4.670 4.320 -0.002 0.000 0.214 190 A C 1.397 178.983 177.584 0.003 0.000 1.151 190 A CA 0.449 52.469 52.037 -0.028 0.000 0.735 190 A CB -0.480 18.504 19.000 -0.027 0.000 0.802 190 A HN 0.283 nan 8.150 nan 0.000 0.467 191 A N 0.377 123.194 122.820 -0.005 0.000 2.401 191 A HA 0.561 4.879 4.320 -0.002 0.000 0.259 191 A C 0.423 178.109 177.584 0.169 0.000 1.103 191 A CA -0.070 52.018 52.037 0.084 0.000 0.789 191 A CB 0.145 19.203 19.000 0.097 0.000 1.035 191 A HN 0.334 nan 8.150 nan 0.000 0.491 192 S N 2.463 118.266 115.700 0.172 0.000 2.638 192 S HA 0.628 5.097 4.470 -0.002 0.000 0.298 192 S C -2.664 171.970 174.600 0.057 0.000 1.111 192 S CA -1.097 57.193 58.200 0.149 0.000 1.027 192 S CB 0.983 64.219 63.200 0.061 0.000 1.064 192 S HN 0.606 nan 8.310 nan 0.000 0.525 193 P HA 0.143 nan 4.420 nan 0.000 0.265 193 P C -0.294 176.902 177.300 -0.174 0.000 1.193 193 P CA -0.378 62.511 63.100 -0.351 0.000 0.765 193 P CB 0.193 31.724 31.700 -0.282 0.000 0.823 194 V N 0.524 120.333 119.914 -0.176 0.000 3.295 194 V HA 0.530 4.649 4.120 -0.002 0.000 0.308 194 V C 0.559 176.606 176.094 -0.078 0.000 1.068 194 V CA -0.699 61.550 62.300 -0.085 0.000 1.062 194 V CB 0.725 32.514 31.823 -0.056 0.000 1.162 194 V HN 0.642 nan 8.190 nan 0.000 0.456 195 S N 0.910 116.581 115.700 -0.050 0.000 2.596 195 S HA 0.482 4.950 4.470 -0.002 0.000 0.260 195 S C 1.402 175.975 174.600 -0.045 0.000 1.336 195 S CA 0.009 58.183 58.200 -0.044 0.000 0.993 195 S CB 0.792 63.973 63.200 -0.032 0.000 0.923 195 S HN 1.757 nan 8.310 nan 0.000 0.567 196 A N 1.230 124.027 122.820 -0.039 0.000 1.884 196 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 196 A C 2.212 179.778 177.584 -0.029 0.000 1.197 196 A CA 1.847 53.864 52.037 -0.034 0.000 0.637 196 A CB -1.298 17.685 19.000 -0.028 0.000 0.827 196 A HN 0.921 nan 8.150 nan 0.000 0.450 197 E N -0.454 119.730 120.200 -0.027 0.000 2.113 197 E HA -0.288 4.061 4.350 -0.002 0.000 0.210 197 E C 2.187 178.772 176.600 -0.026 0.000 1.040 197 E CA 1.917 58.302 56.400 -0.025 0.000 0.847 197 E CB -0.400 29.284 29.700 -0.026 0.000 0.755 197 E HN 0.769 nan 8.360 nan 0.000 0.459 198 Q N -0.054 119.729 119.800 -0.028 0.000 2.187 198 Q HA -0.080 4.259 4.340 -0.002 0.000 0.199 198 Q C 2.254 178.246 176.000 -0.013 0.000 0.957 198 Q CA 0.672 56.459 55.803 -0.025 0.000 0.857 198 Q CB -0.030 28.694 28.738 -0.024 0.000 0.929 198 Q HN 0.167 nan 8.270 nan 0.000 0.453 199 K N 1.043 121.430 120.400 -0.022 0.000 2.063 199 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 199 K C 1.904 178.503 176.600 -0.002 0.000 1.048 199 K CA 1.402 57.677 56.287 -0.019 0.000 0.928 199 K CB 0.085 32.562 32.500 -0.039 0.000 0.713 199 K HN 0.181 nan 8.250 nan 0.000 0.442 200 Q N 0.346 120.142 119.800 -0.008 0.000 2.096 200 Q HA -0.275 4.063 4.340 -0.002 0.000 0.208 200 Q C 2.315 178.320 176.000 0.008 0.000 0.993 200 Q CA 2.275 58.076 55.803 -0.004 0.000 0.862 200 Q CB -0.108 28.623 28.738 -0.012 0.000 0.915 200 Q HN 0.409 nan 8.270 nan 0.000 0.416 201 Q N -0.245 119.559 119.800 0.007 0.000 1.993 201 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 201 Q C 2.041 178.071 176.000 0.051 0.000 0.984 201 Q CA 1.258 57.072 55.803 0.019 0.000 0.837 201 Q CB -0.017 28.718 28.738 -0.005 0.000 0.902 201 Q HN 0.300 nan 8.270 nan 0.000 0.423 202 I N 0.328 120.934 120.570 0.060 0.000 2.208 202 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 202 I C 2.187 178.353 176.117 0.082 0.000 1.097 202 I CA 1.036 62.386 61.300 0.085 0.000 1.363 202 I CB -1.214 36.831 38.000 0.074 0.000 1.051 202 I HN 0.301 nan 8.210 nan 0.000 0.413 203 L N 1.294 122.557 121.223 0.067 0.000 1.994 203 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 203 L C 2.607 179.544 176.870 0.112 0.000 1.071 203 L CA 2.281 57.170 54.840 0.082 0.000 0.745 203 L CB -1.098 40.992 42.059 0.050 0.000 0.892 203 L HN 0.198 nan 8.230 nan 0.000 0.431 204 A N -0.290 122.579 122.820 0.082 0.000 1.903 204 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 204 A C 2.374 180.045 177.584 0.146 0.000 1.191 204 A CA 2.117 54.213 52.037 0.098 0.000 0.638 204 A CB -1.808 17.223 19.000 0.051 0.000 0.823 204 A HN 0.588 nan 8.150 nan 0.000 0.451 205 G N -1.222 107.648 108.800 0.117 0.000 2.476 205 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.218 205 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.218 205 G C 1.624 176.612 174.900 0.146 0.000 1.164 205 G CA 1.120 46.291 45.100 0.118 0.000 0.768 205 G HN 0.663 nan 8.290 nan 0.000 0.560 206 Q N -0.904 118.990 119.800 0.156 0.000 2.050 206 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 206 Q C 2.326 178.470 176.000 0.239 0.000 0.980 206 Q CA 1.162 57.087 55.803 0.203 0.000 0.840 206 Q CB -0.372 28.494 28.738 0.213 0.000 0.898 206 Q HN 0.664 nan 8.270 nan 0.000 0.424 207 H N 1.109 120.262 119.070 0.138 0.000 2.319 207 H HA -0.168 4.387 4.556 -0.002 0.000 0.297 207 H C 1.903 177.288 175.328 0.095 0.000 1.097 207 H CA 1.715 57.829 56.048 0.109 0.000 1.285 207 H CB -0.063 29.740 29.762 0.068 0.000 1.368 207 H HN 0.315 nan 8.280 nan 0.000 0.495 208 N N -0.220 118.567 118.700 0.145 0.000 2.069 208 N HA -0.228 4.510 4.740 -0.002 0.000 0.191 208 N C 2.123 177.633 175.510 -0.000 0.000 1.031 208 N CA 1.490 54.581 53.050 0.068 0.000 0.852 208 N CB -0.501 38.045 38.487 0.098 0.000 1.018 208 N HN 0.394 nan 8.380 nan 0.000 0.423 209 Y N 1.670 121.935 120.300 -0.060 0.000 2.114 209 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 209 Y C 2.787 178.607 175.900 -0.133 0.000 1.165 209 Y CA 2.079 60.120 58.100 -0.098 0.000 1.148 209 Y CB -0.647 37.786 38.460 -0.045 0.000 0.972 209 Y HN 0.213 nan 8.280 nan 0.000 0.504 210 C N -0.130 119.218 119.300 0.080 0.000 2.446 210 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 210 C C 2.892 177.740 174.990 -0.236 0.000 1.275 210 C CA 1.330 60.353 59.018 0.008 0.000 1.727 210 C CB -1.429 26.437 27.740 0.209 0.000 2.010 210 C HN 0.729 nan 8.230 nan 0.000 0.486 211 S N 1.380 116.909 115.700 -0.286 0.000 2.368 211 S HA -0.142 4.326 4.470 -0.002 0.000 0.224 211 S C 1.752 176.166 174.600 -0.309 0.000 1.029 211 S CA 0.952 58.986 58.200 -0.277 0.000 0.988 211 S CB -0.293 62.755 63.200 -0.254 0.000 0.838 211 S HN 0.539 nan 8.310 nan 0.000 0.462 212 K N 1.482 121.684 120.400 -0.331 0.000 2.032 212 K HA -0.031 4.287 4.320 -0.002 0.000 0.209 212 K C 2.361 178.561 176.600 -0.668 0.000 1.048 212 K CA 1.202 57.253 56.287 -0.393 0.000 0.927 212 K CB -0.579 31.775 32.500 -0.244 0.000 0.712 212 K HN 0.424 nan 8.250 nan 0.000 0.441 213 Q N 0.969 120.285 119.800 -0.807 0.000 2.084 213 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 213 Q C 2.243 177.721 176.000 -0.871 0.000 0.978 213 Q CA 1.346 56.465 55.803 -1.140 0.000 0.844 213 Q CB -0.179 27.341 28.738 -2.030 0.000 0.898 213 Q HN 0.467 nan 8.270 nan 0.000 0.426 214 Q N 0.498 119.963 119.800 -0.558 0.000 2.061 214 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 214 Q C 2.135 177.986 176.000 -0.248 0.000 0.984 214 Q CA 1.371 57.046 55.803 -0.213 0.000 0.846 214 Q CB -0.106 28.570 28.738 -0.103 0.000 0.902 214 Q HN 0.422 nan 8.270 nan 0.000 0.421 215 Q N -0.306 119.295 119.800 -0.332 0.000 2.234 215 Q HA -0.121 4.217 4.340 -0.002 0.000 0.206 215 Q C 1.120 176.872 176.000 -0.414 0.000 0.980 215 Q CA 1.071 56.683 55.803 -0.318 0.000 0.869 215 Q CB 0.224 28.773 28.738 -0.314 0.000 0.912 215 Q HN 0.366 nan 8.270 nan 0.000 0.436 216 N N -0.670 117.643 118.700 -0.644 0.000 2.211 216 N HA -0.028 4.710 4.740 -0.002 0.000 0.216 216 N C -0.472 174.735 175.510 -0.505 0.000 1.240 216 N CA -0.002 52.557 53.050 -0.819 0.000 0.895 216 N CB 0.610 37.917 38.487 -1.967 0.000 1.102 216 N HN 0.107 nan 8.380 nan 0.000 0.498 217 D N 2.071 122.250 120.400 -0.369 0.000 2.493 217 D HA 0.002 4.641 4.640 -0.002 0.000 0.240 217 D C 0.786 177.096 176.300 0.017 0.000 1.142 217 D CA 0.500 54.467 54.000 -0.055 0.000 0.872 217 D CB 1.071 41.954 40.800 0.139 0.000 1.173 217 D HN -0.002 nan 8.370 nan 0.000 0.467 218 K N 1.335 121.782 120.400 0.077 0.000 2.418 218 K HA -0.056 4.262 4.320 -0.002 0.000 0.195 218 K C 1.838 178.480 176.600 0.069 0.000 1.035 218 K CA 0.780 57.109 56.287 0.070 0.000 1.003 218 K CB 0.111 32.666 32.500 0.092 0.000 0.793 218 K HN 0.580 nan 8.250 nan 0.000 0.494 219 T N -0.833 113.774 114.554 0.089 0.000 2.962 219 T HA -0.161 4.188 4.350 -0.002 0.000 0.270 219 T C 1.857 176.604 174.700 0.078 0.000 1.088 219 T CA 0.676 62.823 62.100 0.079 0.000 1.127 219 T CB -0.095 68.823 68.868 0.084 0.000 0.883 219 T HN 0.176 nan 8.240 nan 0.000 0.493 220 R N 0.908 121.462 120.500 0.090 0.000 2.133 220 R HA -0.203 4.135 4.340 -0.002 0.000 0.245 220 R C 2.746 179.085 176.300 0.065 0.000 1.137 220 R CA 1.996 58.150 56.100 0.089 0.000 0.947 220 R CB -0.326 30.012 30.300 0.064 0.000 0.865 220 R HN 0.380 nan 8.270 nan 0.000 0.437 221 R N -0.454 120.070 120.500 0.040 0.000 2.096 221 R HA -0.133 4.206 4.340 -0.002 0.000 0.240 221 R C 2.232 178.534 176.300 0.003 0.000 1.139 221 R CA 1.916 58.028 56.100 0.021 0.000 0.952 221 R CB -0.267 30.044 30.300 0.017 0.000 0.854 221 R HN 0.148 nan 8.270 nan 0.000 0.436 222 V N 0.785 120.699 119.914 0.000 0.000 2.343 222 V HA -0.237 3.881 4.120 -0.002 0.000 0.247 222 V C 2.172 178.230 176.094 -0.061 0.000 1.051 222 V CA 1.682 63.962 62.300 -0.035 0.000 1.036 222 V CB -0.376 31.433 31.823 -0.023 0.000 0.654 222 V HN 0.325 nan 8.190 nan 0.000 0.451 223 L N -0.555 120.671 121.223 0.005 0.000 2.072 223 L HA -0.131 4.207 4.340 -0.002 0.000 0.205 223 L C 2.553 179.460 176.870 0.061 0.000 1.079 223 L CA 1.430 56.305 54.840 0.058 0.000 0.752 223 L CB -0.640 41.537 42.059 0.197 0.000 0.906 223 L HN 0.352 nan 8.230 nan 0.000 0.436 224 E N 0.486 120.728 120.200 0.069 0.000 2.058 224 E HA -0.247 4.101 4.350 -0.002 0.000 0.194 224 E C 2.153 178.733 176.600 -0.034 0.000 0.997 224 E CA 1.291 57.725 56.400 0.056 0.000 0.801 224 E CB -0.036 29.693 29.700 0.048 0.000 0.746 224 E HN 0.389 nan 8.360 nan 0.000 0.450 225 K N 0.098 120.450 120.400 -0.080 0.000 2.209 225 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 225 K C 2.053 178.503 176.600 -0.250 0.000 1.048 225 K CA 0.923 57.132 56.287 -0.129 0.000 0.940 225 K CB -0.002 32.432 32.500 -0.109 0.000 0.729 225 K HN 0.065 nan 8.250 nan 0.000 0.451 226 A N 0.002 122.586 122.820 -0.394 0.000 1.903 226 A HA 0.019 4.338 4.320 -0.002 0.000 0.213 226 A C 1.423 178.374 177.584 -1.056 0.000 1.185 226 A CA 0.983 52.519 52.037 -0.835 0.000 0.628 226 A CB -0.050 18.260 19.000 -1.150 0.000 0.830 226 A HN 0.260 nan 8.150 nan 0.000 0.446 227 F N -1.928 117.837 119.950 -0.307 0.000 2.871 227 F HA 0.451 4.977 4.527 -0.001 0.000 0.344 227 F C 1.017 176.740 175.800 -0.128 0.000 1.078 227 F CA 0.391 58.156 58.000 -0.392 0.000 1.149 227 F CB 1.022 39.408 39.000 -1.025 0.000 1.087 227 F HN 0.478 nan 8.300 nan 0.000 0.557 228 G N 0.531 109.384 108.800 0.088 0.000 2.619 228 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.686 228 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.686 228 G C 0.237 175.245 174.900 0.180 0.000 1.256 228 G CA -0.621 44.550 45.100 0.119 0.000 0.826 228 G HN -0.165 nan 8.290 nan 0.000 0.619 229 V N 0.344 120.336 119.914 0.131 0.000 2.343 229 V HA -0.100 4.019 4.120 -0.002 0.000 0.247 229 V C 2.584 178.769 176.094 0.151 0.000 1.051 229 V CA 2.931 65.304 62.300 0.122 0.000 1.036 229 V CB -0.623 31.245 31.823 0.075 0.000 0.654 229 V HN 0.757 nan 8.190 nan 0.000 0.451 230 D N -1.514 118.979 120.400 0.155 0.000 2.123 230 D HA -0.177 4.462 4.640 -0.002 0.000 0.200 230 D C 1.665 178.067 176.300 0.169 0.000 0.976 230 D CA 1.070 55.150 54.000 0.134 0.000 0.831 230 D CB -0.278 40.584 40.800 0.103 0.000 0.974 230 D HN 0.592 nan 8.370 nan 0.000 0.469 231 W N 1.773 123.110 121.300 0.063 0.000 2.335 231 W HA -0.223 4.436 4.660 -0.001 0.000 0.311 231 W C 2.383 178.962 176.519 0.099 0.000 1.213 231 W CA 2.442 59.826 57.345 0.065 0.000 1.274 231 W CB -0.205 29.299 29.460 0.074 0.000 1.148 231 W HN -0.029 nan 8.180 nan 0.000 0.498 232 A N 0.042 123.183 122.820 0.536 0.000 1.902 232 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 232 A C 1.759 179.459 177.584 0.193 0.000 1.181 232 A CA 2.199 54.467 52.037 0.385 0.000 0.623 232 A CB -1.169 18.009 19.000 0.296 0.000 0.818 232 A HN 0.432 nan 8.150 nan 0.000 0.443 233 E N 0.848 121.125 120.200 0.128 0.000 2.085 233 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 233 E C 1.910 178.519 176.600 0.016 0.000 0.994 233 E CA 1.823 58.263 56.400 0.066 0.000 0.801 233 E CB -0.447 29.281 29.700 0.048 0.000 0.743 233 E HN 0.663 nan 8.360 nan 0.000 0.453 234 N N -1.041 117.634 118.700 -0.040 0.000 2.244 234 N HA -0.203 4.535 4.740 -0.002 0.000 0.183 234 N C 1.842 177.246 175.510 -0.177 0.000 1.016 234 N CA 1.203 54.176 53.050 -0.128 0.000 0.866 234 N CB -0.242 38.121 38.487 -0.206 0.000 0.980 234 N HN 0.335 nan 8.380 nan 0.000 0.430 235 Y N 1.103 121.192 120.300 -0.350 0.000 2.220 235 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 235 Y C 2.556 178.370 175.900 -0.144 0.000 1.129 235 Y CA 1.314 59.205 58.100 -0.348 0.000 1.161 235 Y CB -0.092 38.106 38.460 -0.437 0.000 0.997 235 Y HN -0.008 nan 8.280 nan 0.000 0.522 236 M N -0.328 119.348 119.600 0.127 0.000 2.108 236 M HA -0.184 4.294 4.480 -0.002 0.000 0.261 236 M C 2.165 178.492 176.300 0.045 0.000 1.066 236 M CA 2.315 57.689 55.300 0.123 0.000 1.107 236 M CB -1.744 30.949 32.600 0.155 0.000 1.356 236 M HN 0.475 nan 8.290 nan 0.000 0.406 237 T N -3.845 110.702 114.554 -0.011 0.000 3.057 237 T HA 0.028 4.377 4.350 -0.002 0.000 0.254 237 T C 1.529 176.177 174.700 -0.086 0.000 1.094 237 T CA 1.236 63.322 62.100 -0.023 0.000 1.088 237 T CB -0.428 68.427 68.868 -0.022 0.000 0.934 237 T HN 0.476 nan 8.240 nan 0.000 0.497 238 T N -1.779 112.679 114.554 -0.160 0.000 2.959 238 T HA 0.354 4.702 4.350 -0.002 0.000 0.254 238 T C 1.539 176.066 174.700 -0.288 0.000 1.003 238 T CA 0.158 62.141 62.100 -0.195 0.000 0.950 238 T CB 0.143 68.904 68.868 -0.179 0.000 1.090 238 T HN 0.192 nan 8.240 nan 0.000 0.503 239 V N 0.432 120.088 119.914 -0.430 0.000 2.854 239 V HA 0.392 4.510 4.120 -0.002 0.000 0.236 239 V C 2.377 178.176 176.094 -0.492 0.000 1.157 239 V CA 0.229 62.178 62.300 -0.585 0.000 1.187 239 V CB -0.115 31.095 31.823 -1.022 0.000 0.949 239 V HN 0.289 nan 8.190 nan 0.000 0.488 240 L N -1.157 119.806 121.223 -0.433 0.000 2.102 240 L HA 0.128 4.467 4.340 -0.002 0.000 0.202 240 L C 0.719 177.298 176.870 -0.486 0.000 1.076 240 L CA 1.660 56.247 54.840 -0.420 0.000 0.761 240 L CB 0.042 41.777 42.059 -0.540 0.000 0.921 240 L HN 0.324 nan 8.230 nan 0.000 0.444 241 F N 0.125 120.138 119.950 0.105 0.000 2.577 241 F HA 0.162 4.688 4.527 -0.003 0.000 0.342 241 F C -0.114 175.674 175.800 -0.020 0.000 1.479 241 F CA -1.787 56.318 58.000 0.174 0.000 1.110 241 F CB 0.005 39.099 39.000 0.158 0.000 1.306 241 F HN 0.007 nan 8.300 nan 0.000 0.554 242 D N 0.993 121.336 120.400 -0.095 0.000 2.414 242 D HA 0.073 4.711 4.640 -0.002 0.000 0.242 242 D C 0.261 176.499 176.300 -0.103 0.000 1.129 242 D CA -0.090 53.829 54.000 -0.135 0.000 0.885 242 D CB 1.463 42.130 40.800 -0.221 0.000 1.198 242 D HN 0.246 nan 8.370 nan 0.000 0.437 243 L N 2.382 123.590 121.223 -0.024 0.000 2.456 243 L HA 0.066 4.404 4.340 -0.002 0.000 0.272 243 L C -0.716 176.180 176.870 0.042 0.000 1.189 243 L CA -1.441 53.425 54.840 0.043 0.000 0.846 243 L CB 0.407 42.526 42.059 0.100 0.000 1.111 243 L HN 0.332 nan 8.230 nan 0.000 0.475 244 P HA -0.109 nan 4.420 nan 0.000 0.222 244 P C 0.081 177.426 177.300 0.075 0.000 1.142 244 P CA 1.293 64.455 63.100 0.102 0.000 0.788 244 P CB 0.398 32.195 31.700 0.162 0.000 0.767 245 E N 0.000 120.242 120.200 0.069 0.000 2.725 245 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 245 E CA 0.000 56.425 56.400 0.042 0.000 0.976 245 E CB 0.000 29.720 29.700 0.033 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440