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 3gkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVLNLNDPQA VERYEEFMRQ SPYGQVTQDL GWAKVKNNWE PVDVYLEDDQ DATA SEQUENCE GAIIAAMSML LGDTPTDKKF AYASKGPVMD VTDVDLLDRL VDEAVKALDG DATA SEQUENCE RAYVLRFDPE VAYSDEFNTT LQDHGYVTRN RNVADAGMHA TIQPRLNMVL DATA SEQUENCE DLTKFPDAKT TLDLYPSKTK SKIKRPFRDG VEVHSGNSAT ELDEFFKTYT DATA SEQUENCE TMAERHGITH RPIEYFQRMQ AAFDADTMRI FVAEREGKLL STGIALKYGR DATA SEQUENCE KIWYMYAGSM DGNTYYAPYA VQSEMIQWAL DTNTDLYDLG GIESESTDDS DATA SEQUENCE LYVFKHVFVK DAPREYIGEI DKVLDPEVYA ELVKD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.000 177.300 -0.500 0.000 1.155 1 P CA 0.000 62.793 63.100 -0.511 0.000 0.800 1 P CB 0.000 31.354 31.700 -0.577 0.000 0.726 2 V N 0.750 120.533 119.914 -0.220 0.000 2.539 2 V HA 0.410 4.425 4.120 -0.175 0.000 0.292 2 V C 0.232 176.347 176.094 0.035 0.000 1.045 2 V CA -0.724 61.528 62.300 -0.080 0.000 0.945 2 V CB 1.396 33.194 31.823 -0.042 0.000 0.993 2 V HN 0.542 nan 8.190 nan 0.000 0.464 3 L N 4.108 125.389 121.223 0.095 0.000 2.319 3 L HA 0.386 4.621 4.340 -0.175 0.000 0.280 3 L C 0.315 177.191 176.870 0.010 0.000 1.099 3 L CA 0.287 55.185 54.840 0.096 0.000 0.828 3 L CB 0.638 42.631 42.059 -0.110 0.000 1.150 3 L HN 0.738 nan 8.230 nan 0.000 0.442 4 N N 4.728 123.444 118.700 0.027 0.000 2.402 4 N HA 0.093 4.728 4.740 -0.175 0.000 0.252 4 N C 0.577 176.076 175.510 -0.019 0.000 1.118 4 N CA 0.136 53.189 53.050 0.005 0.000 0.945 4 N CB 0.351 38.849 38.487 0.019 0.000 1.147 4 N HN 0.795 nan 8.380 nan 0.000 0.495 5 L N 2.764 123.968 121.223 -0.032 0.000 2.551 5 L HA 0.006 4.241 4.340 -0.175 0.000 0.228 5 L C 0.862 177.718 176.870 -0.023 0.000 1.153 5 L CA 0.632 55.447 54.840 -0.042 0.000 0.851 5 L CB -0.194 41.839 42.059 -0.044 0.000 0.959 5 L HN 0.554 nan 8.230 nan 0.000 0.451 6 N N -1.057 117.635 118.700 -0.013 0.000 2.336 6 N HA -0.049 4.586 4.740 -0.175 0.000 0.189 6 N C 0.072 175.581 175.510 -0.002 0.000 1.113 6 N CA -0.037 53.010 53.050 -0.007 0.000 0.858 6 N CB 0.282 38.767 38.487 -0.003 0.000 0.970 6 N HN 0.096 nan 8.380 nan 0.000 0.471 7 D N 0.642 121.041 120.400 -0.001 0.000 2.454 7 D HA 0.156 4.691 4.640 -0.175 0.000 0.225 7 D C -1.868 174.434 176.300 0.004 0.000 1.081 7 D CA -2.518 51.485 54.000 0.005 0.000 0.864 7 D CB 1.431 42.238 40.800 0.012 0.000 1.040 7 D HN -0.043 nan 8.370 nan 0.000 0.517 8 P HA -0.154 nan 4.420 nan 0.000 0.218 8 P C 1.300 178.608 177.300 0.013 0.000 1.149 8 P CA 0.952 64.056 63.100 0.007 0.000 0.817 8 P CB 0.364 32.068 31.700 0.007 0.000 0.785 9 Q N -0.161 119.647 119.800 0.013 0.000 2.079 9 Q HA -0.122 4.113 4.340 -0.175 0.000 0.200 9 Q C 2.090 178.100 176.000 0.016 0.000 0.974 9 Q CA 1.697 57.509 55.803 0.015 0.000 0.840 9 Q CB -0.616 28.131 28.738 0.014 0.000 0.898 9 Q HN 0.093 nan 8.270 nan 0.000 0.430 10 A N 0.039 122.867 122.820 0.014 0.000 1.902 10 A HA -0.143 4.072 4.320 -0.175 0.000 0.217 10 A C 2.215 179.806 177.584 0.012 0.000 1.181 10 A CA 1.556 53.598 52.037 0.008 0.000 0.623 10 A CB -0.798 18.214 19.000 0.020 0.000 0.818 10 A HN 0.315 nan 8.150 nan 0.000 0.443 11 V N 0.038 119.959 119.914 0.011 0.000 2.295 11 V HA -0.242 3.773 4.120 -0.175 0.000 0.246 11 V C 2.621 178.765 176.094 0.083 0.000 1.049 11 V CA 2.452 64.765 62.300 0.022 0.000 1.024 11 V CB -0.659 31.165 31.823 0.002 0.000 0.648 11 V HN 0.734 nan 8.190 nan 0.000 0.447 12 E N 0.449 120.685 120.200 0.061 0.000 2.150 12 E HA -0.223 4.022 4.350 -0.175 0.000 0.193 12 E C 2.292 178.941 176.600 0.080 0.000 0.985 12 E CA 1.420 57.862 56.400 0.070 0.000 0.814 12 E CB -0.282 29.445 29.700 0.045 0.000 0.752 12 E HN 0.490 nan 8.360 nan 0.000 0.466 13 R N -1.297 119.239 120.500 0.061 0.000 2.073 13 R HA -0.139 4.096 4.340 -0.175 0.000 0.229 13 R C 2.230 178.577 176.300 0.078 0.000 1.120 13 R CA 1.292 57.415 56.100 0.039 0.000 0.967 13 R CB -0.480 29.811 30.300 -0.015 0.000 0.862 13 R HN 0.338 nan 8.270 nan 0.000 0.436 14 Y N 1.544 121.806 120.300 -0.064 0.000 2.145 14 Y HA -0.182 4.416 4.550 0.081 0.000 0.286 14 Y C 2.127 178.090 175.900 0.105 0.000 1.145 14 Y CA 1.683 59.766 58.100 -0.029 0.000 1.148 14 Y CB 0.122 38.548 38.460 -0.058 0.000 0.981 14 Y HN 0.092 nan 8.280 nan 0.000 0.507 15 E N 0.305 120.698 120.200 0.321 0.000 2.118 15 E HA -0.266 3.978 4.350 -0.175 0.000 0.195 15 E C 2.013 178.685 176.600 0.120 0.000 0.992 15 E CA 1.586 58.127 56.400 0.234 0.000 0.804 15 E CB -0.239 29.582 29.700 0.202 0.000 0.741 15 E HN 0.577 nan 8.360 nan 0.000 0.458 16 E N 0.439 120.694 120.200 0.092 0.000 2.077 16 E HA -0.173 4.072 4.350 -0.175 0.000 0.193 16 E C 1.893 178.499 176.600 0.009 0.000 0.989 16 E CA 0.887 57.310 56.400 0.039 0.000 0.800 16 E CB -0.534 29.190 29.700 0.039 0.000 0.746 16 E HN 0.234 nan 8.360 nan 0.000 0.452 17 F N 0.323 120.222 119.950 -0.084 0.000 2.102 17 F HA -0.168 4.237 4.527 -0.204 0.000 0.298 17 F C 1.970 177.710 175.800 -0.101 0.000 1.105 17 F CA 1.657 59.590 58.000 -0.112 0.000 1.239 17 F CB -0.241 38.650 39.000 -0.181 0.000 0.991 17 F HN 0.049 nan 8.300 nan 0.000 0.474 18 M N 0.423 119.915 119.600 -0.181 0.000 2.117 18 M HA -0.151 4.223 4.480 -0.175 0.000 0.262 18 M C 2.251 178.469 176.300 -0.138 0.000 1.065 18 M CA 1.657 56.858 55.300 -0.166 0.000 1.114 18 M CB -1.267 31.395 32.600 0.102 0.000 1.361 18 M HN 0.184 nan 8.290 nan 0.000 0.408 19 R N -0.444 119.974 120.500 -0.137 0.000 2.148 19 R HA -0.079 4.156 4.340 -0.175 0.000 0.223 19 R C 1.877 177.980 176.300 -0.330 0.000 1.088 19 R CA 0.705 56.610 56.100 -0.326 0.000 0.985 19 R CB 0.001 30.171 30.300 -0.217 0.000 0.880 19 R HN 0.415 nan 8.270 nan 0.000 0.451 20 Q N -0.070 119.559 119.800 -0.284 0.000 2.384 20 Q HA 0.128 4.363 4.340 -0.175 0.000 0.207 20 Q C 0.460 176.271 176.000 -0.315 0.000 0.904 20 Q CA 0.176 55.823 55.803 -0.261 0.000 0.933 20 Q CB 0.756 29.385 28.738 -0.181 0.000 1.077 20 Q HN 0.006 nan 8.270 nan 0.000 0.522 21 S N 2.251 117.686 115.700 -0.442 0.000 2.549 21 S HA 0.128 4.493 4.470 -0.175 0.000 0.279 21 S C -1.578 172.826 174.600 -0.325 0.000 1.321 21 S CA -1.298 56.638 58.200 -0.441 0.000 1.054 21 S CB 0.827 63.654 63.200 -0.622 0.000 0.899 21 S HN -0.050 nan 8.310 nan 0.000 0.497 22 P HA -0.052 nan 4.420 nan 0.000 0.223 22 P C -0.005 176.976 177.300 -0.531 0.000 1.144 22 P CA 1.306 64.112 63.100 -0.489 0.000 0.783 22 P CB -0.104 31.194 31.700 -0.670 0.000 0.771 23 Y N -0.926 119.291 120.300 -0.138 0.000 2.458 23 Y HA 0.344 4.785 4.550 -0.181 0.000 0.256 23 Y C 1.816 177.657 175.900 -0.098 0.000 1.159 23 Y CA -0.660 57.373 58.100 -0.112 0.000 1.261 23 Y CB -0.321 38.083 38.460 -0.093 0.000 1.119 23 Y HN -0.131 nan 8.280 nan 0.000 0.524 24 G N 1.069 109.867 108.800 -0.003 0.000 2.474 24 G HA2 0.241 4.096 3.960 -0.175 0.000 0.233 24 G HA3 0.241 4.096 3.960 -0.175 0.000 0.233 24 G C -0.287 174.711 174.900 0.163 0.000 1.278 24 G CA -0.092 45.075 45.100 0.112 0.000 0.861 24 G HN 0.095 nan 8.290 nan 0.000 0.567 25 Q N 0.692 120.516 119.800 0.040 0.000 2.345 25 Q HA 0.196 4.430 4.340 -0.175 0.000 0.275 25 Q C 0.807 176.351 176.000 -0.759 0.000 1.063 25 Q CA -0.889 54.786 55.803 -0.213 0.000 0.819 25 Q CB 1.848 30.459 28.738 -0.213 0.000 1.356 25 Q HN 0.352 nan 8.270 nan 0.000 0.418 26 V N 2.646 122.031 119.914 -0.882 0.000 2.407 26 V HA -0.204 3.811 4.120 -0.175 0.000 0.248 26 V C 1.833 177.425 176.094 -0.837 0.000 1.055 26 V CA 2.931 64.528 62.300 -1.172 0.000 1.049 26 V CB -0.210 31.151 31.823 -0.771 0.000 0.662 26 V HN 0.995 nan 8.190 nan 0.000 0.455 27 T N -2.970 111.076 114.554 -0.846 0.000 3.163 27 T HA -0.058 4.186 4.350 -0.175 0.000 0.260 27 T C 1.477 175.915 174.700 -0.436 0.000 1.156 27 T CA 0.750 62.198 62.100 -1.087 0.000 1.072 27 T CB -0.066 68.232 68.868 -0.949 0.000 0.937 27 T HN 0.497 nan 8.240 nan 0.000 0.528 28 Q N 0.671 120.289 119.800 -0.304 0.000 2.281 28 Q HA 0.262 4.497 4.340 -0.175 0.000 0.215 28 Q C 0.093 176.111 176.000 0.031 0.000 0.867 28 Q CA 0.008 55.759 55.803 -0.087 0.000 0.940 28 Q CB 0.295 28.991 28.738 -0.070 0.000 1.111 28 Q HN 0.671 nan 8.270 nan 0.000 0.513 29 D N -0.071 120.289 120.400 -0.065 0.000 2.368 29 D HA 0.007 4.542 4.640 -0.175 0.000 0.240 29 D C 1.156 177.623 176.300 0.278 0.000 1.169 29 D CA 0.040 54.136 54.000 0.159 0.000 0.906 29 D CB 0.860 41.764 40.800 0.173 0.000 1.187 29 D HN -0.044 nan 8.370 nan 0.000 0.435 30 L N 2.101 123.500 121.223 0.294 0.000 2.362 30 L HA 0.067 4.302 4.340 -0.175 0.000 0.219 30 L C 2.316 179.272 176.870 0.143 0.000 1.134 30 L CA 0.746 55.705 54.840 0.198 0.000 0.807 30 L CB -0.365 41.775 42.059 0.134 0.000 0.927 30 L HN 0.639 nan 8.230 nan 0.000 0.447 31 G N -0.869 108.031 108.800 0.165 0.000 2.443 31 G HA2 -0.269 3.585 3.960 -0.175 0.000 0.219 31 G HA3 -0.269 3.585 3.960 -0.175 0.000 0.219 31 G C 1.415 176.372 174.900 0.095 0.000 1.131 31 G CA -0.070 44.979 45.100 -0.085 0.000 0.775 31 G HN 0.504 nan 8.290 nan 0.000 0.547 32 W N 1.240 122.610 121.300 0.117 0.000 2.402 32 W HA -0.022 4.513 4.660 -0.207 0.000 0.286 32 W C 2.510 179.011 176.519 -0.029 0.000 1.221 32 W CA 0.893 58.286 57.345 0.079 0.000 1.257 32 W CB 0.118 29.610 29.460 0.054 0.000 1.120 32 W HN 0.322 nan 8.180 nan 0.000 0.551 33 A N 0.865 123.726 122.820 0.068 0.000 1.933 33 A HA -0.230 3.984 4.320 -0.175 0.000 0.218 33 A C 1.874 179.392 177.584 -0.110 0.000 1.175 33 A CA 1.891 53.910 52.037 -0.029 0.000 0.628 33 A CB -0.668 18.349 19.000 0.028 0.000 0.814 33 A HN 0.303 nan 8.150 nan 0.000 0.444 34 K N -0.452 119.869 120.400 -0.131 0.000 2.097 34 K HA -0.050 4.165 4.320 -0.175 0.000 0.206 34 K C 1.810 178.243 176.600 -0.278 0.000 1.049 34 K CA 1.325 57.504 56.287 -0.180 0.000 0.933 34 K CB -0.305 32.075 32.500 -0.200 0.000 0.717 34 K HN 0.312 nan 8.250 nan 0.000 0.442 35 V N 1.730 121.397 119.914 -0.412 0.000 2.270 35 V HA -0.179 3.836 4.120 -0.175 0.000 0.245 35 V C 1.063 176.772 176.094 -0.643 0.000 1.043 35 V CA 1.482 63.369 62.300 -0.689 0.000 1.014 35 V CB -0.229 30.987 31.823 -1.012 0.000 0.645 35 V HN 0.229 nan 8.190 nan 0.000 0.447 36 K N 2.576 122.641 120.400 -0.558 0.000 3.006 36 K HA 0.072 4.286 4.320 -0.175 0.000 0.262 36 K C 0.740 177.338 176.600 -0.004 0.000 1.289 36 K CA -0.048 56.082 56.287 -0.262 0.000 1.245 36 K CB -0.392 31.827 32.500 -0.468 0.000 1.614 36 K HN 0.537 nan 8.250 nan 0.000 0.322 37 N N 0.921 119.607 118.700 -0.023 0.000 2.521 37 N HA -0.137 4.498 4.740 -0.175 0.000 0.188 37 N C 0.577 176.148 175.510 0.102 0.000 1.146 37 N CA 0.538 53.602 53.050 0.023 0.000 0.893 37 N CB -0.069 38.395 38.487 -0.038 0.000 0.975 37 N HN 0.295 nan 8.380 nan 0.000 0.451 38 N N -0.979 117.839 118.700 0.197 0.000 2.336 38 N HA -0.040 4.595 4.740 -0.175 0.000 0.189 38 N C -0.616 174.991 175.510 0.160 0.000 1.113 38 N CA -0.138 53.008 53.050 0.161 0.000 0.858 38 N CB -0.284 38.289 38.487 0.144 0.000 0.970 38 N HN 0.158 nan 8.380 nan 0.000 0.471 39 W N 1.370 122.689 121.300 0.031 0.000 2.509 39 W HA 0.462 5.017 4.660 -0.175 0.000 0.351 39 W C 0.445 176.986 176.519 0.037 0.000 1.107 39 W CA -0.892 56.487 57.345 0.058 0.000 1.264 39 W CB 0.816 30.327 29.460 0.085 0.000 1.312 39 W HN -0.122 nan 8.180 nan 0.000 0.608 40 E N 3.814 124.171 120.200 0.261 0.000 2.174 40 E HA 0.317 4.562 4.350 -0.175 0.000 0.282 40 E C -2.252 174.445 176.600 0.163 0.000 0.992 40 E CA -2.141 54.353 56.400 0.157 0.000 0.803 40 E CB 1.391 31.152 29.700 0.102 0.000 1.090 40 E HN -0.046 nan 8.360 nan 0.000 0.396 41 P HA 0.185 nan 4.420 nan 0.000 0.290 41 P C -1.043 176.291 177.300 0.056 0.000 1.276 41 P CA -0.493 62.659 63.100 0.086 0.000 0.808 41 P CB 1.496 33.227 31.700 0.051 0.000 0.966 42 V N 3.574 123.520 119.914 0.052 0.000 2.569 42 V HA 0.346 4.361 4.120 -0.175 0.000 0.301 42 V C -0.660 175.449 176.094 0.025 0.000 1.044 42 V CA -0.428 61.890 62.300 0.030 0.000 0.874 42 V CB 2.156 34.003 31.823 0.040 0.000 1.002 42 V HN 0.520 nan 8.190 nan 0.000 0.424 43 D N 3.322 123.718 120.400 -0.006 0.000 2.646 43 D HA 0.692 5.227 4.640 -0.175 0.000 0.245 43 D C -0.518 175.826 176.300 0.075 0.000 1.099 43 D CA -0.145 53.862 54.000 0.012 0.000 0.849 43 D CB 2.958 43.633 40.800 -0.208 0.000 1.448 43 D HN 0.516 nan 8.370 nan 0.000 0.489 44 V N -0.763 119.259 119.914 0.180 0.000 3.141 44 V HA 0.917 4.932 4.120 -0.175 0.000 0.312 44 V C -1.426 174.838 176.094 0.282 0.000 1.157 44 V CA -0.852 61.524 62.300 0.126 0.000 1.041 44 V CB 1.911 33.730 31.823 -0.006 0.000 1.071 44 V HN 0.664 nan 8.190 nan 0.000 0.441 45 Y N -0.325 120.013 120.300 0.064 0.000 2.656 45 Y HA 0.842 5.283 4.550 -0.182 0.000 0.334 45 Y C -1.724 174.133 175.900 -0.071 0.000 1.179 45 Y CA -1.522 56.566 58.100 -0.020 0.000 1.050 45 Y CB 1.380 39.831 38.460 -0.015 0.000 1.308 45 Y HN 0.719 nan 8.280 nan 0.000 0.456 46 L N 1.988 123.215 121.223 0.006 0.000 2.333 46 L HA 0.654 4.889 4.340 -0.175 0.000 0.269 46 L C -0.587 176.309 176.870 0.042 0.000 1.010 46 L CA -0.913 53.903 54.840 -0.040 0.000 0.818 46 L CB 2.283 44.302 42.059 -0.067 0.000 1.306 46 L HN 0.769 nan 8.230 nan 0.000 0.430 47 E N -0.086 120.136 120.200 0.037 0.000 2.281 47 E HA 0.271 4.515 4.350 -0.175 0.000 0.262 47 E C -1.385 175.216 176.600 0.001 0.000 0.933 47 E CA -0.841 55.579 56.400 0.033 0.000 0.809 47 E CB 1.913 31.663 29.700 0.084 0.000 1.242 47 E HN 0.587 nan 8.360 nan 0.000 0.418 48 D N -0.227 120.172 120.400 -0.001 0.000 2.478 48 D HA 0.025 4.560 4.640 -0.175 0.000 0.274 48 D C 0.300 176.605 176.300 0.008 0.000 1.234 48 D CA -0.297 53.704 54.000 0.002 0.000 1.069 48 D CB 0.340 41.143 40.800 0.005 0.000 1.113 48 D HN 0.198 nan 8.370 nan 0.000 0.571 49 D N -1.133 119.271 120.400 0.007 0.000 2.263 49 D HA -0.118 4.417 4.640 -0.175 0.000 0.208 49 D C 1.211 177.518 176.300 0.011 0.000 0.971 49 D CA 1.087 55.092 54.000 0.008 0.000 0.867 49 D CB -0.043 40.761 40.800 0.007 0.000 0.929 49 D HN 0.363 nan 8.370 nan 0.000 0.492 50 Q N -0.862 118.946 119.800 0.012 0.000 2.319 50 Q HA 0.330 4.564 4.340 -0.175 0.000 0.202 50 Q C 1.255 177.264 176.000 0.016 0.000 0.896 50 Q CA 0.424 56.234 55.803 0.013 0.000 0.942 50 Q CB 0.749 29.494 28.738 0.012 0.000 1.083 50 Q HN 0.221 nan 8.270 nan 0.000 0.510 51 G N -0.215 108.596 108.800 0.018 0.000 2.148 51 G HA2 -0.280 3.575 3.960 -0.175 0.000 0.254 51 G HA3 -0.280 3.575 3.960 -0.175 0.000 0.254 51 G C 0.245 175.158 174.900 0.022 0.000 0.981 51 G CA 0.059 45.176 45.100 0.028 0.000 0.670 51 G HN 0.591 nan 8.290 nan 0.000 0.528 52 A N -0.192 122.634 122.820 0.010 0.000 2.371 52 A HA 0.707 4.922 4.320 -0.175 0.000 0.257 52 A C 0.768 178.326 177.584 -0.044 0.000 1.089 52 A CA -0.282 51.753 52.037 -0.004 0.000 0.794 52 A CB 0.386 19.395 19.000 0.014 0.000 1.029 52 A HN 0.758 nan 8.150 nan 0.000 0.488 53 I N 2.012 122.511 120.570 -0.119 0.000 2.588 53 I HA 0.043 4.108 4.170 -0.175 0.000 0.283 53 I C 1.081 176.964 176.117 -0.389 0.000 1.119 53 I CA 0.480 61.588 61.300 -0.320 0.000 1.419 53 I CB 0.805 38.436 38.000 -0.614 0.000 1.394 53 I HN 0.765 nan 8.210 nan 0.000 0.562 54 I N 4.749 125.087 120.570 -0.387 0.000 4.288 54 I HA 0.386 4.451 4.170 -0.175 0.000 0.331 54 I C 0.355 176.314 176.117 -0.263 0.000 1.322 54 I CA 0.213 61.392 61.300 -0.201 0.000 1.149 54 I CB 0.463 38.429 38.000 -0.056 0.000 1.112 54 I HN 0.687 nan 8.210 nan 0.000 0.403 55 A N 0.828 123.335 122.820 -0.521 0.000 2.582 55 A HA 0.822 5.037 4.320 -0.175 0.000 0.297 55 A C -1.475 175.939 177.584 -0.283 0.000 1.059 55 A CA 0.014 51.898 52.037 -0.254 0.000 0.705 55 A CB 1.112 20.051 19.000 -0.102 0.000 1.279 55 A HN 0.213 nan 8.150 nan 0.000 0.404 56 A N 1.418 124.196 122.820 -0.070 0.000 2.549 56 A HA 0.863 5.078 4.320 -0.175 0.000 0.297 56 A C -0.948 176.669 177.584 0.055 0.000 1.061 56 A CA -0.113 51.913 52.037 -0.018 0.000 0.690 56 A CB 1.528 20.373 19.000 -0.257 0.000 1.287 56 A HN 1.822 nan 8.150 nan 0.000 0.402 57 M N 2.154 121.830 119.600 0.126 0.000 2.124 57 M HA 0.418 4.793 4.480 -0.175 0.000 0.280 57 M C -1.287 175.114 176.300 0.168 0.000 0.954 57 M CA -0.119 55.226 55.300 0.074 0.000 0.958 57 M CB 1.462 34.034 32.600 -0.048 0.000 1.611 57 M HN 0.568 nan 8.290 nan 0.000 0.449 58 S N 6.375 122.177 115.700 0.169 0.000 2.430 58 S HA 0.575 4.940 4.470 -0.175 0.000 0.289 58 S C -0.415 174.225 174.600 0.067 0.000 1.143 58 S CA -0.438 57.863 58.200 0.168 0.000 1.067 58 S CB 0.537 63.855 63.200 0.197 0.000 0.964 58 S HN 0.725 nan 8.310 nan 0.000 0.485 59 M N 3.574 123.211 119.600 0.062 0.000 2.578 59 M HA 0.555 4.930 4.480 -0.175 0.000 0.321 59 M C -0.956 175.392 176.300 0.080 0.000 1.182 59 M CA -0.555 54.770 55.300 0.042 0.000 0.965 59 M CB 1.367 33.997 32.600 0.050 0.000 1.694 59 M HN 0.331 nan 8.290 nan 0.000 0.461 60 L N 2.574 123.861 121.223 0.106 0.000 2.365 60 L HA 0.592 4.827 4.340 -0.175 0.000 0.273 60 L C -1.407 175.740 176.870 0.461 0.000 1.000 60 L CA -0.973 54.023 54.840 0.259 0.000 0.819 60 L CB 1.987 44.133 42.059 0.146 0.000 1.284 60 L HN 0.475 nan 8.230 nan 0.000 0.418 61 L N 2.143 123.644 121.223 0.462 0.000 2.296 61 L HA 0.761 4.996 4.340 -0.175 0.000 0.286 61 L C 0.368 177.369 176.870 0.218 0.000 1.023 61 L CA 0.095 55.130 54.840 0.326 0.000 0.812 61 L CB 1.704 43.860 42.059 0.163 0.000 1.223 61 L HN 0.608 nan 8.230 nan 0.000 0.421 62 G N 1.506 110.297 108.800 -0.015 0.000 2.537 62 G HA2 0.508 4.363 3.960 -0.175 0.000 0.308 62 G HA3 0.508 4.363 3.960 -0.175 0.000 0.308 62 G C -1.094 173.672 174.900 -0.224 0.000 1.237 62 G CA -0.520 44.166 45.100 -0.689 0.000 0.968 62 G HN 0.420 nan 8.290 nan 0.000 0.481 63 D N -0.288 119.950 120.400 -0.270 0.000 2.354 63 D HA 0.527 5.062 4.640 -0.175 0.000 0.247 63 D C 0.728 177.008 176.300 -0.033 0.000 1.138 63 D CA 0.405 54.348 54.000 -0.095 0.000 0.958 63 D CB 1.759 42.493 40.800 -0.110 0.000 1.144 63 D HN 0.549 nan 8.370 nan 0.000 0.458 64 T N -3.155 111.404 114.554 0.008 0.000 2.804 64 T HA 0.500 4.745 4.350 -0.175 0.000 0.290 64 T C -2.432 172.250 174.700 -0.031 0.000 1.099 64 T CA -1.166 60.932 62.100 -0.004 0.000 1.011 64 T CB 1.318 70.200 68.868 0.024 0.000 1.291 64 T HN -0.039 nan 8.240 nan 0.000 0.523 65 P HA 0.226 nan 4.420 nan 0.000 0.255 65 P C 0.315 177.587 177.300 -0.047 0.000 1.357 65 P CA 0.082 63.153 63.100 -0.049 0.000 0.839 65 P CB -0.326 31.340 31.700 -0.058 0.000 1.356 66 T N -3.358 111.169 114.554 -0.046 0.000 2.905 66 T HA 0.266 4.511 4.350 -0.175 0.000 0.283 66 T C 0.629 175.327 174.700 -0.003 0.000 1.031 66 T CA -0.632 61.446 62.100 -0.037 0.000 1.002 66 T CB 1.086 69.912 68.868 -0.070 0.000 1.200 66 T HN -0.177 nan 8.240 nan 0.000 0.560 67 D N -0.716 119.690 120.400 0.008 0.000 2.363 67 D HA 0.095 4.630 4.640 -0.175 0.000 0.226 67 D C 0.252 176.586 176.300 0.056 0.000 1.020 67 D CA 0.247 54.263 54.000 0.026 0.000 0.892 67 D CB -0.028 40.786 40.800 0.024 0.000 0.900 67 D HN 0.215 nan 8.370 nan 0.000 0.531 68 K N 0.729 121.179 120.400 0.083 0.000 2.156 68 K HA 0.348 4.563 4.320 -0.175 0.000 0.250 68 K C 0.504 177.233 176.600 0.215 0.000 0.955 68 K CA -0.681 55.704 56.287 0.164 0.000 0.855 68 K CB 1.907 34.554 32.500 0.244 0.000 1.101 68 K HN -0.069 nan 8.250 nan 0.000 0.434 69 K N 0.945 121.482 120.400 0.228 0.000 2.090 69 K HA 0.307 4.522 4.320 -0.175 0.000 0.249 69 K C -0.171 176.657 176.600 0.380 0.000 0.995 69 K CA -0.651 55.777 56.287 0.235 0.000 0.914 69 K CB 0.595 33.180 32.500 0.142 0.000 1.057 69 K HN 0.411 nan 8.250 nan 0.000 0.462 70 F N 1.207 121.280 119.950 0.206 0.000 2.391 70 F HA 0.391 4.818 4.527 -0.168 0.000 0.359 70 F C -0.659 175.267 175.800 0.210 0.000 1.122 70 F CA -0.991 57.104 58.000 0.158 0.000 1.120 70 F CB 0.719 39.872 39.000 0.256 0.000 1.142 70 F HN 0.486 nan 8.300 nan 0.000 0.483 71 A N 6.582 129.206 122.820 -0.326 0.000 2.260 71 A HA 0.547 4.762 4.320 -0.175 0.000 0.314 71 A C -2.098 175.269 177.584 -0.361 0.000 1.257 71 A CA -0.449 51.471 52.037 -0.196 0.000 0.871 71 A CB 0.182 19.156 19.000 -0.044 0.000 1.166 71 A HN 0.755 nan 8.150 nan 0.000 0.522 72 Y N 2.303 122.379 120.300 -0.374 0.000 2.346 72 Y HA 0.567 5.019 4.550 -0.162 0.000 0.332 72 Y C -0.280 175.595 175.900 -0.042 0.000 0.985 72 Y CA -1.485 56.441 58.100 -0.290 0.000 1.112 72 Y CB 1.661 39.919 38.460 -0.337 0.000 1.170 72 Y HN 0.790 nan 8.280 nan 0.000 0.447 73 A N 4.756 127.471 122.820 -0.174 0.000 2.690 73 A HA 0.437 4.652 4.320 -0.175 0.000 0.342 73 A C -0.178 177.125 177.584 -0.467 0.000 1.410 73 A CA -0.441 51.456 52.037 -0.233 0.000 0.958 73 A CB -0.217 18.767 19.000 -0.026 0.000 1.153 73 A HN 0.669 nan 8.150 nan 0.000 0.497 74 S N 2.156 117.329 115.700 -0.877 0.000 2.509 74 S HA 0.187 4.552 4.470 -0.175 0.000 0.287 74 S C 0.766 175.195 174.600 -0.285 0.000 1.248 74 S CA 0.169 57.930 58.200 -0.732 0.000 1.089 74 S CB -0.474 62.351 63.200 -0.625 0.000 0.900 74 S HN 0.693 nan 8.310 nan 0.000 0.496 75 K N 1.731 122.050 120.400 -0.136 0.000 3.020 75 K HA -0.197 4.018 4.320 -0.175 0.000 0.266 75 K C 0.566 177.103 176.600 -0.104 0.000 1.067 75 K CA 0.740 56.957 56.287 -0.117 0.000 0.780 75 K CB -2.050 30.339 32.500 -0.184 0.000 1.220 75 K HN 0.716 nan 8.250 nan 0.000 0.483 76 G N 0.625 109.388 108.800 -0.061 0.000 2.938 76 G HA2 0.620 4.474 3.960 -0.175 0.000 0.258 76 G HA3 0.620 4.474 3.960 -0.175 0.000 0.258 76 G C -2.732 172.163 174.900 -0.009 0.000 1.356 76 G CA -1.090 43.979 45.100 -0.051 0.000 1.052 76 G HN -0.093 nan 8.290 nan 0.000 0.550 77 P HA 0.282 nan 4.420 nan 0.000 0.277 77 P C -0.566 176.687 177.300 -0.079 0.000 1.271 77 P CA -0.340 62.678 63.100 -0.137 0.000 0.795 77 P CB 1.321 32.875 31.700 -0.243 0.000 1.101 78 V N 2.428 122.337 119.914 -0.007 0.000 2.320 78 V HA 0.416 4.431 4.120 -0.175 0.000 0.265 78 V C 0.573 176.727 176.094 0.100 0.000 1.048 78 V CA 0.375 62.716 62.300 0.067 0.000 0.865 78 V CB -0.855 31.053 31.823 0.142 0.000 1.043 78 V HN 0.715 nan 8.190 nan 0.000 0.474 79 M N 1.895 121.413 119.600 -0.137 0.000 3.417 79 M HA 0.423 4.798 4.480 -0.175 0.000 0.309 79 M C -1.811 173.869 176.300 -1.033 0.000 1.072 79 M CA -0.821 54.282 55.300 -0.328 0.000 0.882 79 M CB 1.314 33.820 32.600 -0.156 0.000 1.786 79 M HN 0.254 nan 8.290 nan 0.000 0.556 80 D N 1.388 121.245 120.400 -0.906 0.000 2.422 80 D HA 0.404 4.939 4.640 -0.175 0.000 0.227 80 D C 0.526 176.592 176.300 -0.389 0.000 1.190 80 D CA -0.097 53.448 54.000 -0.758 0.000 0.905 80 D CB 1.309 41.879 40.800 -0.384 0.000 1.034 80 D HN 0.500 nan 8.370 nan 0.000 0.507 81 V N 3.344 123.066 119.914 -0.319 0.000 3.141 81 V HA -0.165 3.849 4.120 -0.175 0.000 0.265 81 V C 2.455 178.507 176.094 -0.070 0.000 1.126 81 V CA 1.977 64.202 62.300 -0.124 0.000 1.141 81 V CB -0.803 31.027 31.823 0.012 0.000 0.743 81 V HN 0.749 nan 8.190 nan 0.000 0.492 82 T N -2.469 111.891 114.554 -0.325 0.000 3.072 82 T HA -0.125 4.120 4.350 -0.175 0.000 0.266 82 T C 0.994 175.596 174.700 -0.163 0.000 1.127 82 T CA 0.754 62.592 62.100 -0.438 0.000 1.107 82 T CB -0.339 68.160 68.868 -0.615 0.000 0.910 82 T HN 0.387 nan 8.240 nan 0.000 0.513 83 D N 1.625 121.947 120.400 -0.129 0.000 2.551 83 D HA 0.172 4.707 4.640 -0.175 0.000 0.223 83 D C 1.181 177.457 176.300 -0.040 0.000 1.144 83 D CA -0.357 53.599 54.000 -0.072 0.000 1.025 83 D CB 0.343 41.097 40.800 -0.077 0.000 1.085 83 D HN 0.123 nan 8.370 nan 0.000 0.506 84 V N 2.374 122.269 119.914 -0.031 0.000 2.626 84 V HA -0.161 3.853 4.120 -0.175 0.000 0.252 84 V C 1.684 177.775 176.094 -0.005 0.000 1.067 84 V CA 1.211 63.465 62.300 -0.077 0.000 1.081 84 V CB -0.193 31.434 31.823 -0.327 0.000 0.686 84 V HN 0.387 nan 8.190 nan 0.000 0.468 85 D N 0.012 120.448 120.400 0.061 0.000 2.149 85 D HA -0.101 4.434 4.640 -0.175 0.000 0.201 85 D C 1.953 178.288 176.300 0.059 0.000 0.972 85 D CA 0.841 54.909 54.000 0.114 0.000 0.835 85 D CB -0.113 40.750 40.800 0.104 0.000 0.966 85 D HN 0.368 nan 8.370 nan 0.000 0.476 86 L N 0.693 121.928 121.223 0.019 0.000 2.056 86 L HA -0.072 4.163 4.340 -0.175 0.000 0.207 86 L C 2.078 178.938 176.870 -0.018 0.000 1.078 86 L CA 1.159 55.995 54.840 -0.007 0.000 0.749 86 L CB -0.656 41.385 42.059 -0.029 0.000 0.901 86 L HN -0.017 nan 8.230 nan 0.000 0.433 87 L N -0.393 120.816 121.223 -0.023 0.000 2.042 87 L HA -0.219 4.015 4.340 -0.175 0.000 0.210 87 L C 2.037 178.925 176.870 0.031 0.000 1.076 87 L CA 1.965 56.777 54.840 -0.048 0.000 0.749 87 L CB -0.998 41.033 42.059 -0.047 0.000 0.893 87 L HN 0.299 nan 8.230 nan 0.000 0.432 88 D N -0.414 120.060 120.400 0.123 0.000 2.123 88 D HA -0.188 4.347 4.640 -0.175 0.000 0.196 88 D C 2.331 178.680 176.300 0.082 0.000 0.992 88 D CA 1.323 55.432 54.000 0.182 0.000 0.833 88 D CB -0.125 40.804 40.800 0.216 0.000 0.954 88 D HN 0.380 nan 8.370 nan 0.000 0.455 89 R N -0.162 120.364 120.500 0.043 0.000 2.091 89 R HA -0.117 4.118 4.340 -0.175 0.000 0.238 89 R C 2.299 178.587 176.300 -0.020 0.000 1.136 89 R CA 0.645 56.750 56.100 0.007 0.000 0.959 89 R CB -0.447 29.850 30.300 -0.005 0.000 0.856 89 R HN 0.153 nan 8.270 nan 0.000 0.437 90 L N 0.575 121.775 121.223 -0.038 0.000 2.056 90 L HA -0.122 4.112 4.340 -0.175 0.000 0.207 90 L C 2.058 178.887 176.870 -0.067 0.000 1.078 90 L CA 1.499 56.296 54.840 -0.072 0.000 0.749 90 L CB -0.226 41.769 42.059 -0.107 0.000 0.901 90 L HN -0.088 nan 8.230 nan 0.000 0.433 91 V N -0.084 119.802 119.914 -0.047 0.000 2.490 91 V HA -0.274 3.741 4.120 -0.175 0.000 0.250 91 V C 2.181 178.289 176.094 0.024 0.000 1.061 91 V CA 1.817 64.118 62.300 0.000 0.000 1.064 91 V CB -0.848 31.054 31.823 0.132 0.000 0.670 91 V HN 0.460 nan 8.190 nan 0.000 0.461 92 D N -0.348 120.063 120.400 0.018 0.000 2.144 92 D HA -0.132 4.402 4.640 -0.175 0.000 0.199 92 D C 2.285 178.575 176.300 -0.016 0.000 0.984 92 D CA 0.904 54.906 54.000 0.004 0.000 0.834 92 D CB -0.141 40.659 40.800 -0.000 0.000 0.955 92 D HN 0.384 nan 8.370 nan 0.000 0.465 93 E N 0.694 120.872 120.200 -0.036 0.000 2.077 93 E HA -0.094 4.151 4.350 -0.175 0.000 0.193 93 E C 2.123 178.698 176.600 -0.042 0.000 0.989 93 E CA 0.847 57.212 56.400 -0.059 0.000 0.800 93 E CB -0.355 29.287 29.700 -0.097 0.000 0.746 93 E HN 0.215 nan 8.360 nan 0.000 0.452 94 A N 1.009 123.811 122.820 -0.029 0.000 1.908 94 A HA -0.164 4.051 4.320 -0.175 0.000 0.218 94 A C 2.633 180.222 177.584 0.008 0.000 1.181 94 A CA 1.668 53.700 52.037 -0.009 0.000 0.627 94 A CB -0.748 18.247 19.000 -0.008 0.000 0.818 94 A HN 0.146 nan 8.150 nan 0.000 0.445 95 V N -0.042 119.881 119.914 0.014 0.000 2.343 95 V HA -0.288 3.727 4.120 -0.175 0.000 0.247 95 V C 2.453 178.554 176.094 0.011 0.000 1.051 95 V CA 2.444 64.757 62.300 0.021 0.000 1.036 95 V CB -0.712 31.125 31.823 0.024 0.000 0.654 95 V HN 0.570 nan 8.190 nan 0.000 0.451 96 K N 0.558 120.957 120.400 -0.002 0.000 2.063 96 K HA -0.165 4.050 4.320 -0.175 0.000 0.208 96 K C 2.214 178.811 176.600 -0.005 0.000 1.048 96 K CA 1.701 57.983 56.287 -0.008 0.000 0.928 96 K CB -0.491 31.996 32.500 -0.021 0.000 0.713 96 K HN 0.487 nan 8.250 nan 0.000 0.442 97 A N 0.701 123.517 122.820 -0.008 0.000 2.014 97 A HA -0.039 4.176 4.320 -0.175 0.000 0.218 97 A C 1.997 179.588 177.584 0.012 0.000 1.163 97 A CA 0.987 53.022 52.037 -0.003 0.000 0.652 97 A CB -0.412 18.583 19.000 -0.008 0.000 0.808 97 A HN 0.158 nan 8.150 nan 0.000 0.449 98 L N -1.390 119.845 121.223 0.019 0.000 2.240 98 L HA -0.067 4.168 4.340 -0.175 0.000 0.211 98 L C 0.918 177.808 176.870 0.032 0.000 1.106 98 L CA 0.897 55.756 54.840 0.032 0.000 0.793 98 L CB -0.385 41.697 42.059 0.039 0.000 0.927 98 L HN 0.479 nan 8.230 nan 0.000 0.446 99 D N 0.140 120.555 120.400 0.025 0.000 2.772 99 D HA -0.194 4.340 4.640 -0.175 0.000 0.233 99 D C 0.995 177.314 176.300 0.031 0.000 1.143 99 D CA 0.915 54.929 54.000 0.023 0.000 0.700 99 D CB -1.023 39.788 40.800 0.018 0.000 1.076 99 D HN 0.573 nan 8.370 nan 0.000 0.430 100 G N -0.624 108.200 108.800 0.039 0.000 2.159 100 G HA2 -0.412 3.443 3.960 -0.175 0.000 0.256 100 G HA3 -0.412 3.443 3.960 -0.175 0.000 0.256 100 G C 1.138 176.076 174.900 0.064 0.000 0.977 100 G CA 0.553 45.682 45.100 0.049 0.000 0.652 100 G HN 0.556 nan 8.290 nan 0.000 0.531 101 R N 0.090 120.628 120.500 0.064 0.000 2.240 101 R HA 0.456 4.690 4.340 -0.175 0.000 0.203 101 R C 1.358 177.725 176.300 0.111 0.000 1.011 101 R CA 1.035 57.181 56.100 0.077 0.000 1.007 101 R CB 0.228 30.567 30.300 0.064 0.000 0.911 101 R HN 0.631 nan 8.270 nan 0.000 0.468 102 A N 0.267 123.156 122.820 0.114 0.000 2.356 102 A HA 0.338 4.553 4.320 -0.175 0.000 0.323 102 A C 0.144 177.844 177.584 0.194 0.000 1.119 102 A CA -0.788 51.336 52.037 0.146 0.000 0.790 102 A CB 0.598 19.638 19.000 0.067 0.000 1.273 102 A HN 0.349 nan 8.150 nan 0.000 0.452 103 Y N 0.752 121.152 120.300 0.166 0.000 2.517 103 Y HA 0.508 4.955 4.550 -0.172 0.000 0.281 103 Y C 0.201 176.233 175.900 0.220 0.000 1.125 103 Y CA 0.215 58.424 58.100 0.181 0.000 1.283 103 Y CB -0.027 38.555 38.460 0.204 0.000 1.042 103 Y HN 0.465 nan 8.280 nan 0.000 0.547 104 V N 1.361 121.082 119.914 -0.322 0.000 3.087 104 V HA 0.515 4.530 4.120 -0.175 0.000 0.306 104 V C -1.954 174.071 176.094 -0.116 0.000 1.187 104 V CA -1.340 60.843 62.300 -0.195 0.000 0.999 104 V CB 2.243 33.962 31.823 -0.175 0.000 1.049 104 V HN 0.181 nan 8.190 nan 0.000 0.431 105 L N 5.686 126.920 121.223 0.018 0.000 2.298 105 L HA 0.708 4.943 4.340 -0.175 0.000 0.284 105 L C -0.368 176.607 176.870 0.175 0.000 1.013 105 L CA -0.054 54.839 54.840 0.089 0.000 0.824 105 L CB 1.234 43.391 42.059 0.164 0.000 1.221 105 L HN 0.807 nan 8.230 nan 0.000 0.418 106 R N 5.111 125.703 120.500 0.153 0.000 2.393 106 R HA 0.721 4.956 4.340 -0.175 0.000 0.310 106 R C -1.678 174.821 176.300 0.331 0.000 0.968 106 R CA -0.527 55.686 56.100 0.188 0.000 0.867 106 R CB 0.941 31.415 30.300 0.291 0.000 1.124 106 R HN 0.639 nan 8.270 nan 0.000 0.450 107 F N 1.281 121.326 119.950 0.158 0.000 2.588 107 F HA 0.464 4.888 4.527 -0.171 0.000 0.310 107 F C -1.377 174.487 175.800 0.107 0.000 1.082 107 F CA -1.501 56.566 58.000 0.111 0.000 0.929 107 F CB 1.819 40.820 39.000 0.002 0.000 1.254 107 F HN 0.458 nan 8.300 nan 0.000 0.455 108 D N 0.996 121.534 120.400 0.229 0.000 2.513 108 D HA 0.277 4.811 4.640 -0.175 0.000 0.295 108 D C -3.217 173.128 176.300 0.076 0.000 1.202 108 D CA -1.813 52.274 54.000 0.145 0.000 0.849 108 D CB 0.761 41.697 40.800 0.226 0.000 1.116 108 D HN 0.274 nan 8.370 nan 0.000 0.502 109 P HA 0.107 nan 4.420 nan 0.000 0.272 109 P C -0.164 177.005 177.300 -0.218 0.000 1.223 109 P CA -0.172 62.908 63.100 -0.032 0.000 0.784 109 P CB 1.179 32.910 31.700 0.052 0.000 0.923 110 E N 0.605 120.552 120.200 -0.421 0.000 1.852 110 E HA 0.252 4.497 4.350 -0.175 0.000 0.276 110 E C -0.386 175.879 176.600 -0.558 0.000 1.163 110 E CA -0.250 55.557 56.400 -0.988 0.000 1.117 110 E CB 0.195 29.359 29.700 -0.894 0.000 1.124 110 E HN 0.133 nan 8.360 nan 0.000 0.458 111 V N 1.040 120.802 119.914 -0.254 0.000 2.789 111 V HA 0.604 4.619 4.120 -0.175 0.000 0.311 111 V C -0.544 175.681 176.094 0.218 0.000 1.073 111 V CA -0.786 61.512 62.300 -0.004 0.000 0.921 111 V CB 1.806 33.623 31.823 -0.011 0.000 1.009 111 V HN 0.532 nan 8.190 nan 0.000 0.426 112 A N 5.149 128.093 122.820 0.206 0.000 2.565 112 A HA 0.260 4.475 4.320 -0.175 0.000 0.237 112 A C -0.327 177.405 177.584 0.245 0.000 1.053 112 A CA 0.267 52.454 52.037 0.250 0.000 0.755 112 A CB -0.316 18.763 19.000 0.132 0.000 0.980 112 A HN 1.372 nan 8.150 nan 0.000 0.506 113 Y N 3.135 123.555 120.300 0.201 0.000 2.610 113 Y HA 0.328 4.772 4.550 -0.176 0.000 0.332 113 Y C 0.668 176.658 175.900 0.150 0.000 1.201 113 Y CA 1.206 59.410 58.100 0.173 0.000 1.465 113 Y CB 0.401 38.922 38.460 0.101 0.000 1.283 113 Y HN 0.892 nan 8.280 nan 0.000 0.563 114 S N 3.162 118.372 115.700 -0.817 0.000 2.556 114 S HA 0.295 4.659 4.470 -0.175 0.000 0.271 114 S C -0.205 173.941 174.600 -0.756 0.000 1.135 114 S CA -0.850 57.017 58.200 -0.555 0.000 0.858 114 S CB 1.634 64.753 63.200 -0.134 0.000 1.114 114 S HN 0.666 nan 8.310 nan 0.000 0.468 115 D N 1.583 121.837 120.400 -0.242 0.000 2.097 115 D HA -0.110 4.425 4.640 -0.175 0.000 0.195 115 D C 1.840 178.107 176.300 -0.055 0.000 0.989 115 D CA 2.193 56.159 54.000 -0.056 0.000 0.827 115 D CB -0.303 40.548 40.800 0.085 0.000 0.966 115 D HN 0.896 nan 8.370 nan 0.000 0.456 116 E N 0.385 120.576 120.200 -0.016 0.000 2.110 116 E HA -0.178 4.066 4.350 -0.175 0.000 0.193 116 E C 2.079 178.729 176.600 0.084 0.000 0.988 116 E CA 0.835 57.254 56.400 0.032 0.000 0.804 116 E CB -1.087 28.637 29.700 0.039 0.000 0.745 116 E HN 0.454 nan 8.360 nan 0.000 0.458 117 F N 0.886 120.748 119.950 -0.147 0.000 2.206 117 F HA -0.087 4.333 4.527 -0.178 0.000 0.298 117 F C 2.040 177.767 175.800 -0.121 0.000 1.090 117 F CA 1.021 58.941 58.000 -0.133 0.000 1.323 117 F CB -0.069 38.835 39.000 -0.161 0.000 1.028 117 F HN 0.056 nan 8.300 nan 0.000 0.492 118 N N 0.180 118.731 118.700 -0.248 0.000 2.036 118 N HA -0.207 4.428 4.740 -0.175 0.000 0.195 118 N C 1.650 177.085 175.510 -0.125 0.000 1.037 118 N CA 2.563 55.469 53.050 -0.242 0.000 0.855 118 N CB -0.686 37.730 38.487 -0.118 0.000 1.033 118 N HN 0.187 nan 8.380 nan 0.000 0.423 119 T N -0.855 113.674 114.554 -0.041 0.000 2.746 119 T HA -0.107 4.138 4.350 -0.175 0.000 0.267 119 T C 1.738 176.462 174.700 0.040 0.000 1.039 119 T CA 1.788 63.897 62.100 0.015 0.000 1.142 119 T CB -0.713 68.176 68.868 0.035 0.000 0.866 119 T HN 0.352 nan 8.240 nan 0.000 0.444 120 T N 2.373 116.957 114.554 0.051 0.000 2.708 120 T HA 0.011 4.256 4.350 -0.175 0.000 0.266 120 T C 1.977 176.746 174.700 0.115 0.000 1.037 120 T CA 0.937 63.110 62.100 0.121 0.000 1.146 120 T CB -0.470 68.485 68.868 0.144 0.000 0.865 120 T HN 0.251 nan 8.240 nan 0.000 0.435 121 L N 0.680 121.858 121.223 -0.075 0.000 2.046 121 L HA -0.160 4.075 4.340 -0.175 0.000 0.208 121 L C 2.914 179.900 176.870 0.193 0.000 1.077 121 L CA 1.434 56.262 54.840 -0.020 0.000 0.747 121 L CB -0.584 41.272 42.059 -0.338 0.000 0.896 121 L HN 0.314 nan 8.230 nan 0.000 0.432 122 Q N -0.396 119.454 119.800 0.083 0.000 2.124 122 Q HA -0.216 4.019 4.340 -0.175 0.000 0.202 122 Q C 1.713 177.771 176.000 0.096 0.000 0.977 122 Q CA 1.441 57.295 55.803 0.085 0.000 0.850 122 Q CB -0.112 28.653 28.738 0.045 0.000 0.901 122 Q HN 0.442 nan 8.270 nan 0.000 0.429 123 D N -0.377 120.098 120.400 0.125 0.000 2.219 123 D HA -0.101 4.433 4.640 -0.175 0.000 0.205 123 D C 1.180 177.530 176.300 0.084 0.000 0.970 123 D CA 0.956 55.014 54.000 0.097 0.000 0.851 123 D CB -0.042 40.832 40.800 0.123 0.000 0.943 123 D HN 0.377 nan 8.370 nan 0.000 0.488 124 H N -1.006 118.096 119.070 0.053 0.000 2.533 124 H HA 0.199 4.650 4.556 -0.175 0.000 0.271 124 H C 1.280 176.511 175.328 -0.162 0.000 1.000 124 H CA 0.604 56.665 56.048 0.023 0.000 1.149 124 H CB 0.756 30.627 29.762 0.181 0.000 1.375 124 H HN 0.202 nan 8.280 nan 0.000 0.582 125 G N 0.398 109.172 108.800 -0.042 0.000 2.176 125 G HA2 -0.262 3.593 3.960 -0.175 0.000 0.232 125 G HA3 -0.262 3.593 3.960 -0.175 0.000 0.232 125 G C -0.250 174.510 174.900 -0.233 0.000 0.986 125 G CA -0.300 44.702 45.100 -0.164 0.000 0.643 125 G HN 0.335 nan 8.290 nan 0.000 0.522 126 Y N -0.271 120.035 120.300 0.010 0.000 2.300 126 Y HA 0.513 4.958 4.550 -0.176 0.000 0.328 126 Y C 0.970 176.833 175.900 -0.062 0.000 1.270 126 Y CA -0.572 57.504 58.100 -0.038 0.000 1.352 126 Y CB 1.277 39.701 38.460 -0.059 0.000 1.286 126 Y HN 0.031 nan 8.280 nan 0.000 0.536 127 V N 1.911 121.873 119.914 0.080 0.000 2.398 127 V HA 0.330 4.345 4.120 -0.175 0.000 0.286 127 V C -0.092 176.034 176.094 0.052 0.000 1.026 127 V CA -0.787 61.543 62.300 0.051 0.000 0.868 127 V CB 1.275 33.120 31.823 0.037 0.000 0.982 127 V HN 0.893 nan 8.190 nan 0.000 0.443 128 T N 3.039 117.615 114.554 0.037 0.000 2.895 128 T HA 0.706 4.950 4.350 -0.175 0.000 0.283 128 T C -0.404 174.323 174.700 0.045 0.000 1.014 128 T CA -0.960 61.142 62.100 0.003 0.000 1.037 128 T CB 1.490 70.336 68.868 -0.038 0.000 1.006 128 T HN 0.587 nan 8.240 nan 0.000 0.468 129 R N 2.813 123.338 120.500 0.042 0.000 2.422 129 R HA 0.461 4.695 4.340 -0.175 0.000 0.307 129 R C 0.201 176.536 176.300 0.058 0.000 1.004 129 R CA -0.664 55.470 56.100 0.057 0.000 0.882 129 R CB 1.011 31.351 30.300 0.068 0.000 1.164 129 R HN 0.968 nan 8.270 nan 0.000 0.489 130 N N 1.224 119.955 118.700 0.051 0.000 2.460 130 N HA 0.051 4.686 4.740 -0.175 0.000 0.176 130 N C 0.721 176.214 175.510 -0.027 0.000 1.837 130 N CA -0.700 52.373 53.050 0.037 0.000 1.392 130 N CB 0.481 39.033 38.487 0.108 0.000 1.004 130 N HN 0.094 nan 8.380 nan 0.000 0.714 131 R N 1.251 121.694 120.500 -0.095 0.000 2.152 131 R HA -0.007 4.227 4.340 -0.175 0.000 0.232 131 R C 1.584 177.849 176.300 -0.059 0.000 1.117 131 R CA 1.717 57.737 56.100 -0.134 0.000 0.981 131 R CB -0.552 29.599 30.300 -0.248 0.000 0.870 131 R HN 0.551 nan 8.270 nan 0.000 0.451 132 N N 0.894 119.582 118.700 -0.021 0.000 2.520 132 N HA -0.092 4.543 4.740 -0.175 0.000 0.185 132 N C 1.213 176.720 175.510 -0.004 0.000 1.068 132 N CA 1.308 54.355 53.050 -0.004 0.000 0.911 132 N CB 0.162 38.658 38.487 0.016 0.000 0.961 132 N HN 0.265 nan 8.380 nan 0.000 0.446 133 V N -4.187 115.726 119.914 -0.002 0.000 3.111 133 V HA 0.642 4.657 4.120 -0.175 0.000 0.343 133 V C 0.522 176.621 176.094 0.009 0.000 1.417 133 V CA -0.682 61.622 62.300 0.008 0.000 1.142 133 V CB -0.352 31.485 31.823 0.023 0.000 1.114 133 V HN 0.292 nan 8.190 nan 0.000 0.520 134 A N 2.083 124.898 122.820 -0.008 0.000 2.511 134 A HA 0.590 4.804 4.320 -0.175 0.000 0.242 134 A C 0.304 177.888 177.584 0.002 0.000 1.069 134 A CA 1.095 53.126 52.037 -0.010 0.000 0.763 134 A CB -0.323 18.658 19.000 -0.032 0.000 1.001 134 A HN 1.506 nan 8.150 nan 0.000 0.498 135 D N -1.353 119.052 120.400 0.008 0.000 3.047 135 D HA 0.397 4.932 4.640 -0.175 0.000 0.310 135 D C -0.827 175.485 176.300 0.020 0.000 1.232 135 D CA -0.051 53.957 54.000 0.014 0.000 0.709 135 D CB -0.217 40.596 40.800 0.021 0.000 1.284 135 D HN 1.272 nan 8.370 nan 0.000 0.458 136 A N -0.137 122.694 122.820 0.019 0.000 2.343 136 A HA 0.990 5.205 4.320 -0.175 0.000 0.316 136 A C 0.507 178.095 177.584 0.008 0.000 1.104 136 A CA 0.264 52.311 52.037 0.017 0.000 0.768 136 A CB 0.954 19.964 19.000 0.017 0.000 1.213 136 A HN 1.915 nan 8.150 nan 0.000 0.456 137 G N 0.605 109.402 108.800 -0.005 0.000 2.362 137 G HA2 0.379 4.233 3.960 -0.175 0.000 0.288 137 G HA3 0.379 4.233 3.960 -0.175 0.000 0.288 137 G C 0.242 175.085 174.900 -0.095 0.000 1.305 137 G CA -0.089 44.986 45.100 -0.041 0.000 0.910 137 G HN 1.229 nan 8.290 nan 0.000 0.518 138 M N -0.594 118.881 119.600 -0.208 0.000 2.435 138 M HA 0.138 4.513 4.480 -0.175 0.000 0.262 138 M C 1.418 177.523 176.300 -0.325 0.000 1.065 138 M CA 2.230 57.341 55.300 -0.316 0.000 1.076 138 M CB -0.526 31.807 32.600 -0.446 0.000 1.403 138 M HN 0.532 nan 8.290 nan 0.000 0.454 139 H N -0.353 118.696 119.070 -0.035 0.000 2.827 139 H HA 0.603 5.054 4.556 -0.176 0.000 0.269 139 H C 1.204 176.518 175.328 -0.024 0.000 1.031 139 H CA -0.217 55.808 56.048 -0.039 0.000 1.202 139 H CB 0.334 30.074 29.762 -0.036 0.000 1.511 139 H HN 0.433 nan 8.280 nan 0.000 0.517 140 A N 1.177 124.036 122.820 0.065 0.000 2.256 140 A HA 0.270 4.485 4.320 -0.175 0.000 0.276 140 A C 0.828 178.437 177.584 0.042 0.000 1.259 140 A CA 0.061 52.127 52.037 0.049 0.000 0.813 140 A CB -0.090 18.930 19.000 0.034 0.000 1.200 140 A HN 0.364 nan 8.150 nan 0.000 0.506 141 T N -2.062 112.520 114.554 0.047 0.000 2.899 141 T HA 0.500 4.744 4.350 -0.175 0.000 0.284 141 T C 1.130 175.863 174.700 0.055 0.000 1.004 141 T CA -0.234 61.898 62.100 0.054 0.000 1.043 141 T CB 0.572 69.484 68.868 0.075 0.000 1.013 141 T HN 0.341 nan 8.240 nan 0.000 0.518 142 I N -0.093 120.505 120.570 0.048 0.000 2.179 142 I HA -0.088 3.977 4.170 -0.175 0.000 0.242 142 I C 1.259 177.457 176.117 0.134 0.000 1.088 142 I CA 1.157 62.492 61.300 0.059 0.000 1.357 142 I CB -0.139 37.843 38.000 -0.030 0.000 1.051 142 I HN 0.530 nan 8.210 nan 0.000 0.409 143 Q N 1.600 121.502 119.800 0.170 0.000 2.235 143 Q HA 0.374 4.609 4.340 -0.175 0.000 0.256 143 Q C -2.262 173.823 176.000 0.142 0.000 0.951 143 Q CA -2.256 53.658 55.803 0.186 0.000 0.890 143 Q CB 0.734 29.600 28.738 0.213 0.000 1.279 143 Q HN 0.032 nan 8.270 nan 0.000 0.444 144 P HA 0.172 nan 4.420 nan 0.000 0.271 144 P C 0.041 177.391 177.300 0.083 0.000 1.216 144 P CA -0.003 63.150 63.100 0.087 0.000 0.776 144 P CB 1.062 32.808 31.700 0.077 0.000 0.881 145 R N 1.205 121.734 120.500 0.049 0.000 2.173 145 R HA 0.188 4.423 4.340 -0.175 0.000 0.208 145 R C 0.589 176.806 176.300 -0.139 0.000 1.035 145 R CA 0.290 56.408 56.100 0.031 0.000 1.004 145 R CB -0.016 30.312 30.300 0.047 0.000 0.917 145 R HN 0.437 nan 8.270 nan 0.000 0.462 146 L N 1.997 123.159 121.223 -0.102 0.000 2.264 146 L HA 0.265 4.500 4.340 -0.175 0.000 0.289 146 L C -0.854 175.943 176.870 -0.122 0.000 1.044 146 L CA -0.379 54.377 54.840 -0.140 0.000 0.807 146 L CB 1.353 43.373 42.059 -0.063 0.000 1.192 146 L HN 0.042 nan 8.230 nan 0.000 0.425 147 N N 3.017 121.596 118.700 -0.202 0.000 2.284 147 N HA 0.529 5.164 4.740 -0.175 0.000 0.289 147 N C -1.056 174.428 175.510 -0.044 0.000 1.179 147 N CA -0.755 52.229 53.050 -0.110 0.000 0.774 147 N CB 1.947 40.322 38.487 -0.186 0.000 1.548 147 N HN 0.368 nan 8.380 nan 0.000 0.473 148 M N 2.044 121.663 119.600 0.033 0.000 2.111 148 M HA 0.334 4.708 4.480 -0.175 0.000 0.351 148 M C -1.087 175.243 176.300 0.050 0.000 1.214 148 M CA -0.494 54.853 55.300 0.079 0.000 1.120 148 M CB 0.075 32.759 32.600 0.141 0.000 1.443 148 M HN 0.213 nan 8.290 nan 0.000 0.429 149 V N 4.947 124.888 119.914 0.045 0.000 2.409 149 V HA 0.393 4.408 4.120 -0.175 0.000 0.291 149 V C -0.383 175.763 176.094 0.087 0.000 1.020 149 V CA -0.943 61.379 62.300 0.037 0.000 0.848 149 V CB 2.201 34.041 31.823 0.028 0.000 0.990 149 V HN 0.664 nan 8.190 nan 0.000 0.430 150 L N 4.320 125.617 121.223 0.123 0.000 2.265 150 L HA 0.542 4.777 4.340 -0.175 0.000 0.288 150 L C -0.108 176.841 176.870 0.131 0.000 1.058 150 L CA 0.213 55.146 54.840 0.154 0.000 0.809 150 L CB 0.996 43.191 42.059 0.226 0.000 1.179 150 L HN 0.680 nan 8.230 nan 0.000 0.429 151 D N 4.625 125.101 120.400 0.126 0.000 2.411 151 D HA 0.143 4.677 4.640 -0.175 0.000 0.225 151 D C 0.916 177.307 176.300 0.153 0.000 1.156 151 D CA -0.037 54.026 54.000 0.105 0.000 0.874 151 D CB 0.597 41.441 40.800 0.074 0.000 1.034 151 D HN 0.659 nan 8.370 nan 0.000 0.502 152 L N 2.586 123.883 121.223 0.122 0.000 2.376 152 L HA -0.054 4.180 4.340 -0.175 0.000 0.219 152 L C 2.381 179.339 176.870 0.148 0.000 1.133 152 L CA 1.025 55.954 54.840 0.149 0.000 0.816 152 L CB -0.465 41.628 42.059 0.057 0.000 0.933 152 L HN 0.453 nan 8.230 nan 0.000 0.449 153 T N -3.524 111.073 114.554 0.072 0.000 3.051 153 T HA -0.124 4.121 4.350 -0.175 0.000 0.269 153 T C 1.596 176.289 174.700 -0.011 0.000 1.127 153 T CA 0.604 62.718 62.100 0.024 0.000 1.107 153 T CB -0.208 68.655 68.868 -0.009 0.000 0.898 153 T HN 0.297 nan 8.240 nan 0.000 0.517 154 K N 0.091 120.481 120.400 -0.017 0.000 2.504 154 K HA 0.115 4.330 4.320 -0.175 0.000 0.195 154 K C -0.433 175.854 176.600 -0.521 0.000 1.036 154 K CA 0.574 56.700 56.287 -0.268 0.000 0.984 154 K CB -0.027 32.259 32.500 -0.356 0.000 0.788 154 K HN 0.470 nan 8.250 nan 0.000 0.488 155 F N 0.598 120.511 119.950 -0.062 0.000 2.584 155 F HA 0.215 4.636 4.527 -0.176 0.000 0.328 155 F C -1.821 173.944 175.800 -0.058 0.000 1.407 155 F CA -2.050 55.908 58.000 -0.070 0.000 1.145 155 F CB 1.289 40.230 39.000 -0.098 0.000 1.440 155 F HN -0.126 nan 8.300 nan 0.000 0.580 156 P HA -0.114 nan 4.420 nan 0.000 0.222 156 P C 0.496 177.815 177.300 0.031 0.000 1.147 156 P CA 1.382 64.499 63.100 0.027 0.000 0.790 156 P CB 0.443 32.137 31.700 -0.010 0.000 0.780 157 D N -0.538 119.887 120.400 0.041 0.000 2.349 157 D HA 0.166 4.700 4.640 -0.175 0.000 0.214 157 D C 0.778 177.098 176.300 0.034 0.000 1.063 157 D CA -0.026 53.992 54.000 0.029 0.000 0.847 157 D CB 0.009 40.820 40.800 0.019 0.000 0.933 157 D HN 0.086 nan 8.370 nan 0.000 0.513 158 A N 1.118 123.971 122.820 0.055 0.000 2.520 158 A HA 0.051 4.266 4.320 -0.175 0.000 0.245 158 A C 1.345 178.924 177.584 -0.009 0.000 1.072 158 A CA 0.227 52.272 52.037 0.014 0.000 0.761 158 A CB 0.717 19.700 19.000 -0.029 0.000 1.004 158 A HN -0.173 nan 8.150 nan 0.000 0.499 159 K N 0.582 120.970 120.400 -0.019 0.000 2.262 159 K HA 0.110 4.325 4.320 -0.175 0.000 0.200 159 K C 0.976 177.559 176.600 -0.028 0.000 1.058 159 K CA 1.660 57.936 56.287 -0.018 0.000 0.974 159 K CB -0.129 32.363 32.500 -0.014 0.000 0.910 159 K HN 0.912 nan 8.250 nan 0.000 0.484 160 T N -2.778 111.750 114.554 -0.044 0.000 2.907 160 T HA 0.294 4.539 4.350 -0.175 0.000 0.290 160 T C 1.094 175.751 174.700 -0.070 0.000 1.066 160 T CA -0.522 61.548 62.100 -0.050 0.000 1.012 160 T CB 1.589 70.427 68.868 -0.049 0.000 1.184 160 T HN -0.088 nan 8.240 nan 0.000 0.522 161 T N 1.178 115.701 114.554 -0.051 0.000 2.737 161 T HA -0.072 4.173 4.350 -0.175 0.000 0.269 161 T C 1.808 176.522 174.700 0.024 0.000 1.040 161 T CA 1.484 63.573 62.100 -0.020 0.000 1.142 161 T CB -0.531 68.361 68.868 0.040 0.000 0.861 161 T HN 0.497 nan 8.240 nan 0.000 0.456 162 L N 0.805 122.040 121.223 0.020 0.000 2.362 162 L HA -0.064 4.171 4.340 -0.175 0.000 0.219 162 L C 2.053 178.909 176.870 -0.024 0.000 1.134 162 L CA 0.769 55.645 54.840 0.060 0.000 0.807 162 L CB -0.439 41.623 42.059 0.006 0.000 0.927 162 L HN 0.152 nan 8.230 nan 0.000 0.447 163 D N 0.151 120.493 120.400 -0.097 0.000 2.350 163 D HA -0.097 4.438 4.640 -0.175 0.000 0.216 163 D C 2.000 178.128 176.300 -0.287 0.000 0.968 163 D CA 0.997 54.923 54.000 -0.123 0.000 0.894 163 D CB 0.145 40.892 40.800 -0.090 0.000 0.909 163 D HN 0.368 nan 8.370 nan 0.000 0.520 164 L N -1.157 119.705 121.223 -0.602 0.000 2.592 164 L HA 0.112 4.347 4.340 -0.175 0.000 0.227 164 L C 0.030 176.215 176.870 -1.141 0.000 1.127 164 L CA 0.149 54.182 54.840 -1.345 0.000 0.884 164 L CB 0.042 41.146 42.059 -1.591 0.000 1.065 164 L HN -0.072 nan 8.230 nan 0.000 0.457 165 Y N -0.104 120.044 120.300 -0.253 0.000 2.499 165 Y HA 0.429 4.874 4.550 -0.176 0.000 0.347 165 Y C -2.099 173.736 175.900 -0.108 0.000 0.987 165 Y CA -2.634 55.357 58.100 -0.182 0.000 1.044 165 Y CB 1.582 39.914 38.460 -0.213 0.000 1.245 165 Y HN -0.204 nan 8.280 nan 0.000 0.461 166 P HA 0.076 nan 4.420 nan 0.000 0.272 166 P C 0.177 177.476 177.300 -0.001 0.000 1.230 166 P CA 0.033 63.150 63.100 0.028 0.000 0.788 166 P CB 1.344 33.049 31.700 0.008 0.000 0.949 167 S N 0.993 116.687 115.700 -0.010 0.000 2.380 167 S HA -0.219 4.145 4.470 -0.175 0.000 0.229 167 S C 1.725 176.293 174.600 -0.052 0.000 1.043 167 S CA 1.605 59.791 58.200 -0.024 0.000 1.038 167 S CB -0.562 62.627 63.200 -0.018 0.000 0.872 167 S HN 0.597 nan 8.310 nan 0.000 0.456 168 K N 0.257 120.619 120.400 -0.063 0.000 2.147 168 K HA -0.088 4.126 4.320 -0.175 0.000 0.205 168 K C 1.760 178.266 176.600 -0.156 0.000 1.049 168 K CA 1.459 57.690 56.287 -0.093 0.000 0.936 168 K CB -0.136 32.314 32.500 -0.084 0.000 0.722 168 K HN 0.312 nan 8.250 nan 0.000 0.446 169 T N 0.522 114.958 114.554 -0.195 0.000 3.009 169 T HA 0.024 4.269 4.350 -0.175 0.000 0.258 169 T C 1.385 175.901 174.700 -0.307 0.000 1.063 169 T CA 0.625 62.511 62.100 -0.358 0.000 1.139 169 T CB 0.112 68.690 68.868 -0.482 0.000 0.890 169 T HN 0.247 nan 8.240 nan 0.000 0.471 170 K N 1.314 121.625 120.400 -0.149 0.000 2.103 170 K HA -0.038 4.177 4.320 -0.175 0.000 0.207 170 K C 2.581 179.127 176.600 -0.090 0.000 1.048 170 K CA 1.285 57.521 56.287 -0.085 0.000 0.930 170 K CB -0.141 32.340 32.500 -0.031 0.000 0.716 170 K HN 0.132 nan 8.250 nan 0.000 0.444 171 S N 0.972 116.612 115.700 -0.100 0.000 2.402 171 S HA -0.082 4.283 4.470 -0.175 0.000 0.229 171 S C 1.646 176.181 174.600 -0.109 0.000 1.021 171 S CA 1.131 59.283 58.200 -0.080 0.000 0.974 171 S CB 0.007 63.159 63.200 -0.080 0.000 0.800 171 S HN 0.271 nan 8.310 nan 0.000 0.484 172 K N 0.806 121.093 120.400 -0.188 0.000 2.057 172 K HA 0.061 4.276 4.320 -0.175 0.000 0.206 172 K C 1.849 178.376 176.600 -0.122 0.000 1.050 172 K CA 1.106 57.253 56.287 -0.233 0.000 0.935 172 K CB -0.225 32.016 32.500 -0.432 0.000 0.715 172 K HN 0.341 nan 8.250 nan 0.000 0.439 173 I N 0.982 121.470 120.570 -0.137 0.000 2.500 173 I HA -0.204 3.861 4.170 -0.175 0.000 0.252 173 I C 2.009 178.267 176.117 0.235 0.000 1.142 173 I CA 1.045 62.379 61.300 0.056 0.000 1.451 173 I CB -0.059 37.930 38.000 -0.018 0.000 1.093 173 I HN 0.082 nan 8.210 nan 0.000 0.430 174 K N 0.525 121.009 120.400 0.139 0.000 2.148 174 K HA -0.159 4.055 4.320 -0.175 0.000 0.204 174 K C 2.178 178.906 176.600 0.212 0.000 1.050 174 K CA 0.809 57.215 56.287 0.198 0.000 0.942 174 K CB -0.105 32.444 32.500 0.080 0.000 0.724 174 K HN 0.170 nan 8.250 nan 0.000 0.446 175 R N 1.174 121.739 120.500 0.108 0.000 2.097 175 R HA -0.132 4.103 4.340 -0.175 0.000 0.236 175 R C -0.901 175.473 176.300 0.122 0.000 1.135 175 R CA 1.982 58.124 56.100 0.070 0.000 0.934 175 R CB -1.033 29.224 30.300 -0.072 0.000 0.846 175 R HN 0.094 nan 8.270 nan 0.000 0.431 176 P HA -0.184 nan 4.420 nan 0.000 0.216 176 P C 1.026 178.291 177.300 -0.058 0.000 1.150 176 P CA 1.577 64.689 63.100 0.019 0.000 0.837 176 P CB -0.226 31.399 31.700 -0.124 0.000 0.786 177 F N 0.289 120.304 119.950 0.108 0.000 2.186 177 F HA -0.051 4.371 4.527 -0.176 0.000 0.299 177 F C 3.004 178.843 175.800 0.065 0.000 1.090 177 F CA 1.009 59.055 58.000 0.076 0.000 1.307 177 F CB -0.733 38.305 39.000 0.063 0.000 1.019 177 F HN -0.195 nan 8.300 nan 0.000 0.489 178 R N 0.497 121.140 120.500 0.240 0.000 2.115 178 R HA -0.140 4.094 4.340 -0.175 0.000 0.230 178 R C 0.688 177.066 176.300 0.129 0.000 1.111 178 R CA 1.560 57.753 56.100 0.155 0.000 0.976 178 R CB -0.238 30.136 30.300 0.122 0.000 0.870 178 R HN 0.147 nan 8.270 nan 0.000 0.445 179 D N -1.105 119.379 120.400 0.139 0.000 2.325 179 D HA 0.133 4.668 4.640 -0.175 0.000 0.225 179 D C 0.729 177.073 176.300 0.074 0.000 1.096 179 D CA 0.849 54.943 54.000 0.156 0.000 0.844 179 D CB 0.831 41.797 40.800 0.275 0.000 0.925 179 D HN 0.493 nan 8.370 nan 0.000 0.513 180 G N 0.132 108.963 108.800 0.052 0.000 2.157 180 G HA2 -0.278 3.577 3.960 -0.175 0.000 0.239 180 G HA3 -0.278 3.577 3.960 -0.175 0.000 0.239 180 G C 0.428 175.305 174.900 -0.039 0.000 0.982 180 G CA 0.029 45.133 45.100 0.007 0.000 0.650 180 G HN 0.281 nan 8.290 nan 0.000 0.527 181 V N 0.745 120.620 119.914 -0.065 0.000 2.585 181 V HA 0.425 4.439 4.120 -0.175 0.000 0.296 181 V C 0.600 176.671 176.094 -0.038 0.000 1.035 181 V CA 0.527 62.754 62.300 -0.122 0.000 1.084 181 V CB 1.371 33.065 31.823 -0.216 0.000 0.953 181 V HN 0.424 nan 8.190 nan 0.000 0.483 182 E N 2.826 123.037 120.200 0.017 0.000 2.266 182 E HA 0.604 4.848 4.350 -0.175 0.000 0.268 182 E C -1.509 175.167 176.600 0.126 0.000 0.879 182 E CA -0.664 55.812 56.400 0.128 0.000 0.762 182 E CB 2.581 32.352 29.700 0.118 0.000 1.199 182 E HN 0.438 nan 8.360 nan 0.000 0.422 183 V N 3.985 124.017 119.914 0.196 0.000 2.417 183 V HA 0.287 4.302 4.120 -0.175 0.000 0.291 183 V C -0.173 176.012 176.094 0.153 0.000 1.024 183 V CA -0.787 61.605 62.300 0.153 0.000 0.861 183 V CB 1.108 33.072 31.823 0.236 0.000 0.985 183 V HN 0.659 nan 8.190 nan 0.000 0.436 184 H N 2.151 121.252 119.070 0.051 0.000 2.616 184 H HA 0.875 5.326 4.556 -0.176 0.000 0.353 184 H C -0.616 174.635 175.328 -0.129 0.000 1.170 184 H CA -0.837 55.194 56.048 -0.027 0.000 1.212 184 H CB 2.111 31.851 29.762 -0.037 0.000 1.653 184 H HN 0.610 nan 8.280 nan 0.000 0.537 185 S N 0.420 116.012 115.700 -0.180 0.000 2.564 185 S HA 0.800 5.165 4.470 -0.175 0.000 0.274 185 S C -0.261 174.111 174.600 -0.380 0.000 1.124 185 S CA -0.220 57.655 58.200 -0.541 0.000 0.869 185 S CB 2.367 64.799 63.200 -1.280 0.000 1.105 185 S HN 1.315 nan 8.310 nan 0.000 0.472 186 G N 0.468 109.033 108.800 -0.391 0.000 2.340 186 G HA2 0.418 4.273 3.960 -0.175 0.000 0.299 186 G HA3 0.418 4.273 3.960 -0.175 0.000 0.299 186 G C -1.549 173.229 174.900 -0.202 0.000 1.291 186 G CA -0.708 44.243 45.100 -0.248 0.000 0.841 186 G HN 0.776 nan 8.290 nan 0.000 0.500 187 N N -0.179 118.452 118.700 -0.116 0.000 2.536 187 N HA 0.267 4.902 4.740 -0.175 0.000 0.286 187 N C 0.476 175.971 175.510 -0.025 0.000 1.577 187 N CA 0.160 53.173 53.050 -0.062 0.000 0.883 187 N CB 0.435 38.905 38.487 -0.028 0.000 1.390 187 N HN 0.685 nan 8.380 nan 0.000 0.491 188 S N -0.884 114.802 115.700 -0.024 0.000 2.686 188 S HA 0.509 4.874 4.470 -0.175 0.000 0.270 188 S C 1.544 176.148 174.600 0.006 0.000 1.194 188 S CA -0.251 57.945 58.200 -0.008 0.000 0.990 188 S CB 1.518 64.712 63.200 -0.009 0.000 1.029 188 S HN 0.178 nan 8.310 nan 0.000 0.560 189 A N 0.622 123.447 122.820 0.008 0.000 2.019 189 A HA -0.006 4.209 4.320 -0.175 0.000 0.219 189 A C 2.324 179.926 177.584 0.031 0.000 1.164 189 A CA 1.955 54.002 52.037 0.017 0.000 0.644 189 A CB -1.832 17.173 19.000 0.008 0.000 0.805 189 A HN 1.100 nan 8.150 nan 0.000 0.449 190 T N -2.232 112.339 114.554 0.028 0.000 2.812 190 T HA -0.093 4.152 4.350 -0.175 0.000 0.264 190 T C 1.548 176.294 174.700 0.076 0.000 1.042 190 T CA 1.539 63.665 62.100 0.043 0.000 1.140 190 T CB -0.291 68.592 68.868 0.024 0.000 0.870 190 T HN 0.452 nan 8.240 nan 0.000 0.445 191 E N 1.043 121.286 120.200 0.072 0.000 2.150 191 E HA 0.086 4.330 4.350 -0.175 0.000 0.193 191 E C 1.937 178.596 176.600 0.099 0.000 0.985 191 E CA 0.578 57.031 56.400 0.088 0.000 0.814 191 E CB -0.435 29.280 29.700 0.026 0.000 0.752 191 E HN 0.351 nan 8.360 nan 0.000 0.466 192 L N 1.089 122.358 121.223 0.078 0.000 2.046 192 L HA -0.162 4.073 4.340 -0.175 0.000 0.208 192 L C 1.241 178.222 176.870 0.185 0.000 1.077 192 L CA 1.887 56.796 54.840 0.114 0.000 0.747 192 L CB -0.396 41.702 42.059 0.066 0.000 0.896 192 L HN 0.004 nan 8.230 nan 0.000 0.432 193 D N -0.272 120.207 120.400 0.131 0.000 2.117 193 D HA -0.182 4.353 4.640 -0.175 0.000 0.197 193 D C 2.031 178.421 176.300 0.150 0.000 0.987 193 D CA 1.409 55.495 54.000 0.144 0.000 0.829 193 D CB 0.025 40.880 40.800 0.093 0.000 0.961 193 D HN 0.534 nan 8.370 nan 0.000 0.460 194 E N 0.067 120.346 120.200 0.131 0.000 2.038 194 E HA -0.190 4.054 4.350 -0.175 0.000 0.195 194 E C 1.979 178.637 176.600 0.097 0.000 1.000 194 E CA 0.703 57.167 56.400 0.108 0.000 0.803 194 E CB -0.337 29.436 29.700 0.121 0.000 0.750 194 E HN 0.253 nan 8.360 nan 0.000 0.448 195 F N 1.067 121.019 119.950 0.003 0.000 2.065 195 F HA -0.292 4.132 4.527 -0.172 0.000 0.298 195 F C 2.083 177.873 175.800 -0.015 0.000 1.112 195 F CA 1.583 59.559 58.000 -0.039 0.000 1.212 195 F CB -0.432 38.493 39.000 -0.124 0.000 0.975 195 F HN -0.018 nan 8.300 nan 0.000 0.476 196 F N 1.216 121.023 119.950 -0.238 0.000 2.171 196 F HA -0.122 4.300 4.527 -0.175 0.000 0.300 196 F C 2.487 178.129 175.800 -0.263 0.000 1.090 196 F CA 2.023 59.826 58.000 -0.328 0.000 1.293 196 F CB -0.676 38.300 39.000 -0.040 0.000 1.013 196 F HN 0.006 nan 8.300 nan 0.000 0.486 197 K N -0.278 120.048 120.400 -0.123 0.000 2.032 197 K HA -0.218 3.997 4.320 -0.175 0.000 0.209 197 K C 2.148 178.581 176.600 -0.279 0.000 1.048 197 K CA 2.245 58.422 56.287 -0.183 0.000 0.927 197 K CB -0.503 31.959 32.500 -0.063 0.000 0.712 197 K HN 0.431 nan 8.250 nan 0.000 0.441 198 T N -1.860 112.537 114.554 -0.261 0.000 2.867 198 T HA -0.184 4.061 4.350 -0.175 0.000 0.268 198 T C 1.901 176.396 174.700 -0.342 0.000 1.057 198 T CA 1.031 62.983 62.100 -0.246 0.000 1.136 198 T CB -0.545 68.230 68.868 -0.155 0.000 0.874 198 T HN 0.371 nan 8.240 nan 0.000 0.466 199 Y N 3.199 123.052 120.300 -0.746 0.000 2.200 199 Y HA -0.076 4.370 4.550 -0.174 0.000 0.290 199 Y C 2.772 178.267 175.900 -0.674 0.000 1.137 199 Y CA 1.916 59.540 58.100 -0.794 0.000 1.163 199 Y CB -0.772 36.858 38.460 -1.384 0.000 0.988 199 Y HN 0.436 nan 8.280 nan 0.000 0.518 200 T N -3.915 110.098 114.554 -0.902 0.000 2.942 200 T HA -0.098 4.146 4.350 -0.175 0.000 0.265 200 T C 1.791 176.171 174.700 -0.535 0.000 1.062 200 T CA 1.521 63.038 62.100 -0.971 0.000 1.139 200 T CB -0.937 67.266 68.868 -1.110 0.000 0.883 200 T HN 0.302 nan 8.240 nan 0.000 0.468 201 T N 2.167 116.480 114.554 -0.402 0.000 2.708 201 T HA -0.001 4.244 4.350 -0.175 0.000 0.266 201 T C 1.870 176.432 174.700 -0.230 0.000 1.037 201 T CA 1.595 63.543 62.100 -0.253 0.000 1.146 201 T CB -0.445 68.311 68.868 -0.187 0.000 0.865 201 T HN 0.435 nan 8.240 nan 0.000 0.435 202 M N 1.174 120.606 119.600 -0.280 0.000 2.108 202 M HA -0.099 4.276 4.480 -0.175 0.000 0.261 202 M C 2.417 178.522 176.300 -0.324 0.000 1.066 202 M CA 1.915 57.041 55.300 -0.291 0.000 1.107 202 M CB -0.311 32.092 32.600 -0.328 0.000 1.356 202 M HN 0.276 nan 8.290 nan 0.000 0.406 203 A N 0.219 122.816 122.820 -0.373 0.000 1.933 203 A HA -0.182 4.033 4.320 -0.175 0.000 0.218 203 A C 1.876 179.384 177.584 -0.126 0.000 1.175 203 A CA 1.923 53.793 52.037 -0.278 0.000 0.628 203 A CB -0.806 17.990 19.000 -0.340 0.000 0.814 203 A HN 0.714 nan 8.150 nan 0.000 0.444 204 E N -0.850 119.271 120.200 -0.132 0.000 2.072 204 E HA -0.189 4.056 4.350 -0.175 0.000 0.191 204 E C 2.266 178.857 176.600 -0.015 0.000 0.985 204 E CA 1.028 57.392 56.400 -0.061 0.000 0.801 204 E CB -0.179 29.472 29.700 -0.081 0.000 0.750 204 E HN 0.598 nan 8.360 nan 0.000 0.452 205 R N 0.341 120.839 120.500 -0.004 0.000 2.189 205 R HA -0.113 4.122 4.340 -0.175 0.000 0.223 205 R C 1.452 177.850 176.300 0.162 0.000 1.092 205 R CA 1.165 57.307 56.100 0.069 0.000 0.989 205 R CB 0.031 30.385 30.300 0.090 0.000 0.876 205 R HN 0.359 nan 8.270 nan 0.000 0.457 206 H N -1.743 117.288 119.070 -0.064 0.000 2.586 206 H HA 0.143 4.594 4.556 -0.175 0.000 0.273 206 H C 0.536 175.841 175.328 -0.038 0.000 0.997 206 H CA 0.132 56.152 56.048 -0.047 0.000 1.177 206 H CB 0.962 30.696 29.762 -0.046 0.000 1.471 206 H HN 0.473 nan 8.280 nan 0.000 0.538 207 G N 2.419 111.264 108.800 0.075 0.000 2.295 207 G HA2 -0.272 3.582 3.960 -0.175 0.000 0.287 207 G HA3 -0.272 3.582 3.960 -0.175 0.000 0.287 207 G C 0.228 175.145 174.900 0.028 0.000 1.055 207 G CA 0.785 45.903 45.100 0.031 0.000 0.922 207 G HN 0.554 nan 8.290 nan 0.000 0.503 208 I N -3.168 117.418 120.570 0.026 0.000 3.067 208 I HA 0.882 4.947 4.170 -0.175 0.000 0.312 208 I C 0.721 176.833 176.117 -0.009 0.000 1.073 208 I CA -0.771 60.537 61.300 0.013 0.000 1.016 208 I CB 1.763 39.776 38.000 0.023 0.000 1.227 208 I HN 0.200 nan 8.210 nan 0.000 0.456 209 T N -0.290 114.254 114.554 -0.016 0.000 2.828 209 T HA 0.370 4.615 4.350 -0.175 0.000 0.290 209 T C -0.239 174.440 174.700 -0.034 0.000 1.019 209 T CA -0.262 61.805 62.100 -0.055 0.000 1.031 209 T CB 0.507 69.345 68.868 -0.049 0.000 1.001 209 T HN 0.927 nan 8.240 nan 0.000 0.531 210 H N -0.897 118.133 119.070 -0.066 0.000 2.928 210 H HA 0.494 4.944 4.556 -0.176 0.000 0.371 210 H C -0.732 174.729 175.328 0.221 0.000 1.186 210 H CA -1.224 54.784 56.048 -0.066 0.000 1.134 210 H CB 1.185 30.644 29.762 -0.505 0.000 1.824 210 H HN 0.588 nan 8.280 nan 0.000 0.554 211 R N 1.482 122.347 120.500 0.608 0.000 2.594 211 R HA 0.205 4.440 4.340 -0.175 0.000 0.272 211 R C -2.242 174.477 176.300 0.699 0.000 1.074 211 R CA -1.439 54.901 56.100 0.400 0.000 1.105 211 R CB 0.376 30.712 30.300 0.059 0.000 1.008 211 R HN 0.476 nan 8.270 nan 0.000 0.472 212 P HA -0.037 nan 4.420 nan 0.000 0.272 212 P C 0.571 178.113 177.300 0.403 0.000 1.223 212 P CA 0.079 63.442 63.100 0.439 0.000 0.784 212 P CB 0.613 32.437 31.700 0.207 0.000 0.923 213 I N 0.820 121.420 120.570 0.050 0.000 2.454 213 I HA -0.268 3.797 4.170 -0.175 0.000 0.254 213 I C 1.586 177.714 176.117 0.019 0.000 1.156 213 I CA 1.531 62.668 61.300 -0.271 0.000 1.433 213 I CB -0.012 37.391 38.000 -0.996 0.000 1.082 213 I HN 0.299 nan 8.210 nan 0.000 0.432 214 E N -0.106 120.103 120.200 0.015 0.000 2.204 214 E HA -0.278 3.966 4.350 -0.175 0.000 0.195 214 E C 1.736 178.322 176.600 -0.024 0.000 0.990 214 E CA 1.217 57.616 56.400 -0.002 0.000 0.821 214 E CB -0.397 29.305 29.700 0.003 0.000 0.750 214 E HN 0.617 nan 8.360 nan 0.000 0.477 215 Y N -0.350 119.836 120.300 -0.190 0.000 2.181 215 Y HA -0.230 4.219 4.550 -0.169 0.000 0.288 215 Y C 1.489 177.107 175.900 -0.470 0.000 1.146 215 Y CA 1.612 59.472 58.100 -0.400 0.000 1.164 215 Y CB -0.170 37.908 38.460 -0.636 0.000 0.982 215 Y HN 0.031 nan 8.280 nan 0.000 0.515 216 F N 0.030 120.006 119.950 0.043 0.000 2.259 216 F HA -0.164 4.260 4.527 -0.172 0.000 0.298 216 F C 2.366 178.104 175.800 -0.102 0.000 1.088 216 F CA 1.247 59.202 58.000 -0.074 0.000 1.358 216 F CB -0.607 38.352 39.000 -0.069 0.000 1.040 216 F HN 0.049 nan 8.300 nan 0.000 0.505 217 Q N 0.297 120.130 119.800 0.055 0.000 2.084 217 Q HA -0.183 4.052 4.340 -0.175 0.000 0.202 217 Q C 2.261 178.217 176.000 -0.073 0.000 0.978 217 Q CA 1.422 57.220 55.803 -0.009 0.000 0.844 217 Q CB -0.296 28.428 28.738 -0.024 0.000 0.898 217 Q HN 0.429 nan 8.270 nan 0.000 0.426 218 R N 0.207 120.617 120.500 -0.151 0.000 2.081 218 R HA -0.088 4.147 4.340 -0.175 0.000 0.235 218 R C 2.288 178.452 176.300 -0.227 0.000 1.131 218 R CA 1.316 57.288 56.100 -0.214 0.000 0.960 218 R CB -0.304 29.821 30.300 -0.293 0.000 0.856 218 R HN 0.310 nan 8.270 nan 0.000 0.436 219 M N 0.924 120.392 119.600 -0.220 0.000 2.080 219 M HA -0.262 4.113 4.480 -0.175 0.000 0.260 219 M C 2.116 178.459 176.300 0.072 0.000 1.068 219 M CA 1.794 57.078 55.300 -0.028 0.000 1.109 219 M CB -0.023 32.604 32.600 0.044 0.000 1.342 219 M HN 0.169 nan 8.290 nan 0.000 0.405 220 Q N -0.621 119.206 119.800 0.045 0.000 2.170 220 Q HA -0.152 4.083 4.340 -0.175 0.000 0.203 220 Q C 1.973 177.974 176.000 0.002 0.000 0.976 220 Q CA 1.585 57.422 55.803 0.056 0.000 0.858 220 Q CB -0.238 28.520 28.738 0.034 0.000 0.907 220 Q HN 0.675 nan 8.270 nan 0.000 0.433 221 A N 0.621 123.405 122.820 -0.060 0.000 2.014 221 A HA 0.052 4.266 4.320 -0.175 0.000 0.218 221 A C 2.142 179.634 177.584 -0.154 0.000 1.163 221 A CA 1.268 53.253 52.037 -0.087 0.000 0.652 221 A CB -0.270 18.672 19.000 -0.098 0.000 0.808 221 A HN 0.357 nan 8.150 nan 0.000 0.449 222 A N -1.385 121.259 122.820 -0.293 0.000 2.021 222 A HA 0.446 4.661 4.320 -0.175 0.000 0.216 222 A C 0.413 177.616 177.584 -0.635 0.000 1.163 222 A CA 0.245 51.933 52.037 -0.582 0.000 0.676 222 A CB -0.115 18.299 19.000 -0.976 0.000 0.818 222 A HN 0.380 nan 8.150 nan 0.000 0.453 223 F N 0.637 120.627 119.950 0.067 0.000 2.507 223 F HA 0.405 4.818 4.527 -0.189 0.000 0.325 223 F C 0.000 175.851 175.800 0.084 0.000 1.116 223 F CA -1.384 56.678 58.000 0.105 0.000 0.930 223 F CB 1.539 40.625 39.000 0.142 0.000 1.146 223 F HN 0.226 nan 8.300 nan 0.000 0.447 224 D N 1.728 122.285 120.400 0.263 0.000 2.447 224 D HA 0.345 4.880 4.640 -0.175 0.000 0.265 224 D C 0.915 177.318 176.300 0.172 0.000 1.250 224 D CA -0.518 53.582 54.000 0.168 0.000 1.046 224 D CB 0.608 41.479 40.800 0.120 0.000 1.095 224 D HN 0.482 nan 8.370 nan 0.000 0.555 225 A N -0.654 122.227 122.820 0.102 0.000 2.209 225 A HA -0.057 4.158 4.320 -0.175 0.000 0.212 225 A C 1.131 178.769 177.584 0.091 0.000 1.158 225 A CA 0.705 52.774 52.037 0.053 0.000 0.742 225 A CB -0.475 18.519 19.000 -0.010 0.000 0.790 225 A HN 0.509 nan 8.150 nan 0.000 0.472 226 D N -1.224 119.279 120.400 0.172 0.000 2.349 226 D HA 0.016 4.551 4.640 -0.175 0.000 0.215 226 D C 1.183 177.722 176.300 0.399 0.000 1.016 226 D CA 1.051 55.221 54.000 0.282 0.000 0.870 226 D CB 0.325 41.245 40.800 0.200 0.000 0.917 226 D HN 0.355 nan 8.370 nan 0.000 0.524 227 T N -0.110 114.653 114.554 0.348 0.000 3.085 227 T HA 0.170 4.415 4.350 -0.175 0.000 0.241 227 T C 0.837 175.775 174.700 0.396 0.000 0.988 227 T CA -0.055 62.244 62.100 0.332 0.000 1.117 227 T CB 1.028 70.070 68.868 0.290 0.000 0.978 227 T HN 0.011 nan 8.240 nan 0.000 0.454 228 M N 1.849 121.647 119.600 0.331 0.000 2.294 228 M HA 0.605 4.980 4.480 -0.175 0.000 0.335 228 M C -1.218 175.175 176.300 0.155 0.000 1.079 228 M CA -0.690 54.773 55.300 0.272 0.000 0.982 228 M CB 1.835 34.581 32.600 0.245 0.000 1.651 228 M HN -0.052 nan 8.290 nan 0.000 0.437 229 R N 4.874 125.448 120.500 0.125 0.000 2.604 229 R HA 0.636 4.871 4.340 -0.175 0.000 0.281 229 R C -2.042 174.226 176.300 -0.054 0.000 1.020 229 R CA -0.523 55.461 56.100 -0.193 0.000 0.899 229 R CB 1.757 31.593 30.300 -0.774 0.000 1.205 229 R HN 0.839 nan 8.270 nan 0.000 0.450 230 I N 4.393 124.840 120.570 -0.204 0.000 2.377 230 I HA 0.378 4.443 4.170 -0.175 0.000 0.293 230 I C -0.905 175.067 176.117 -0.241 0.000 0.987 230 I CA -0.682 60.572 61.300 -0.078 0.000 1.185 230 I CB 1.344 39.289 38.000 -0.091 0.000 1.341 230 I HN 0.453 nan 8.210 nan 0.000 0.455 231 F N 5.231 125.151 119.950 -0.051 0.000 2.458 231 F HA 0.538 4.958 4.527 -0.178 0.000 0.336 231 F C -0.112 175.620 175.800 -0.114 0.000 1.114 231 F CA -0.773 57.174 58.000 -0.088 0.000 0.987 231 F CB 1.917 40.904 39.000 -0.022 0.000 1.130 231 F HN -0.021 nan 8.300 nan 0.000 0.458 232 V N 3.253 123.072 119.914 -0.159 0.000 2.409 232 V HA 0.694 4.708 4.120 -0.175 0.000 0.290 232 V C -0.361 175.598 176.094 -0.224 0.000 1.017 232 V CA -0.915 61.223 62.300 -0.270 0.000 0.841 232 V CB 1.391 32.832 31.823 -0.637 0.000 1.003 232 V HN 0.877 nan 8.190 nan 0.000 0.426 233 A N 4.666 127.453 122.820 -0.056 0.000 2.290 233 A HA 0.871 5.086 4.320 -0.175 0.000 0.310 233 A C -0.201 177.376 177.584 -0.013 0.000 1.202 233 A CA -0.371 51.652 52.037 -0.024 0.000 0.837 233 A CB 0.742 19.731 19.000 -0.019 0.000 1.139 233 A HN 0.835 nan 8.150 nan 0.000 0.509 234 E N 0.294 120.496 120.200 0.003 0.000 2.433 234 E HA 0.592 4.837 4.350 -0.175 0.000 0.273 234 E C -0.958 175.608 176.600 -0.057 0.000 0.950 234 E CA -0.906 55.492 56.400 -0.003 0.000 0.796 234 E CB 2.558 32.294 29.700 0.060 0.000 1.330 234 E HN 0.621 nan 8.360 nan 0.000 0.455 235 R N 1.604 122.039 120.500 -0.109 0.000 2.502 235 R HA 0.155 4.390 4.340 -0.175 0.000 0.298 235 R C -1.114 175.105 176.300 -0.135 0.000 1.018 235 R CA -0.155 55.842 56.100 -0.173 0.000 0.899 235 R CB 0.845 30.905 30.300 -0.399 0.000 1.181 235 R HN 0.692 nan 8.270 nan 0.000 0.444 236 E N 2.826 122.975 120.200 -0.085 0.000 2.210 236 E HA -0.244 4.001 4.350 -0.175 0.000 0.201 236 E C 0.440 177.014 176.600 -0.043 0.000 1.339 236 E CA 0.849 57.215 56.400 -0.057 0.000 0.699 236 E CB -1.123 28.538 29.700 -0.065 0.000 1.126 236 E HN 1.160 nan 8.360 nan 0.000 0.355 237 G N 0.773 109.556 108.800 -0.028 0.000 2.180 237 G HA2 -0.401 3.454 3.960 -0.175 0.000 0.263 237 G HA3 -0.401 3.454 3.960 -0.175 0.000 0.263 237 G C 0.179 175.070 174.900 -0.015 0.000 0.989 237 G CA 1.087 46.178 45.100 -0.016 0.000 0.692 237 G HN 0.365 nan 8.290 nan 0.000 0.526 238 K N -0.153 120.228 120.400 -0.031 0.000 2.274 238 K HA 0.654 4.869 4.320 -0.175 0.000 0.262 238 K C 0.190 176.777 176.600 -0.021 0.000 0.961 238 K CA -1.167 55.104 56.287 -0.027 0.000 0.833 238 K CB 0.857 33.330 32.500 -0.045 0.000 1.102 238 K HN 0.138 nan 8.250 nan 0.000 0.436 239 L N 5.862 127.083 121.223 -0.003 0.000 2.410 239 L HA 0.155 4.389 4.340 -0.175 0.000 0.273 239 L C -0.290 176.574 176.870 -0.010 0.000 1.152 239 L CA 0.664 55.507 54.840 0.005 0.000 0.855 239 L CB 0.397 42.465 42.059 0.013 0.000 1.129 239 L HN 0.882 nan 8.230 nan 0.000 0.463 240 L N 2.795 124.011 121.223 -0.011 0.000 2.614 240 L HA 0.399 4.634 4.340 -0.175 0.000 0.185 240 L C 0.462 177.322 176.870 -0.016 0.000 1.098 240 L CA 0.485 55.317 54.840 -0.012 0.000 0.852 240 L CB 0.042 42.094 42.059 -0.012 0.000 1.213 240 L HN 0.769 nan 8.230 nan 0.000 0.491 241 S N -0.745 114.951 115.700 -0.006 0.000 2.596 241 S HA 0.716 5.081 4.470 -0.175 0.000 0.270 241 S C -0.653 173.976 174.600 0.049 0.000 1.155 241 S CA -0.100 58.106 58.200 0.010 0.000 0.827 241 S CB 2.196 65.400 63.200 0.006 0.000 1.130 241 S HN 0.249 nan 8.310 nan 0.000 0.467 242 T N -1.995 112.624 114.554 0.108 0.000 2.816 242 T HA 0.902 5.147 4.350 -0.175 0.000 0.299 242 T C -0.143 174.742 174.700 0.308 0.000 1.230 242 T CA -0.404 61.812 62.100 0.193 0.000 1.007 242 T CB 1.109 70.122 68.868 0.242 0.000 1.289 242 T HN 1.864 nan 8.240 nan 0.000 0.508 243 G N 0.018 109.033 108.800 0.359 0.000 2.720 243 G HA2 0.643 4.498 3.960 -0.175 0.000 0.295 243 G HA3 0.643 4.498 3.960 -0.175 0.000 0.295 243 G C -1.698 173.422 174.900 0.366 0.000 1.437 243 G CA -0.930 44.438 45.100 0.446 0.000 0.886 243 G HN 0.925 nan 8.290 nan 0.000 0.509 244 I N 0.920 121.662 120.570 0.287 0.000 2.404 244 I HA 0.650 4.715 4.170 -0.175 0.000 0.293 244 I C 0.304 176.608 176.117 0.312 0.000 0.992 244 I CA -0.841 60.569 61.300 0.183 0.000 1.149 244 I CB 2.046 39.989 38.000 -0.094 0.000 1.315 244 I HN 0.647 nan 8.210 nan 0.000 0.446 245 A N 7.200 130.275 122.820 0.424 0.000 2.401 245 A HA 0.833 5.048 4.320 -0.175 0.000 0.310 245 A C -1.244 176.617 177.584 0.462 0.000 1.075 245 A CA -0.540 51.779 52.037 0.470 0.000 0.746 245 A CB 1.626 21.032 19.000 0.678 0.000 1.277 245 A HN 0.539 nan 8.150 nan 0.000 0.425 246 L N 1.784 123.170 121.223 0.271 0.000 2.341 246 L HA 0.510 4.744 4.340 -0.175 0.000 0.278 246 L C 0.045 176.993 176.870 0.129 0.000 1.005 246 L CA -0.306 54.637 54.840 0.171 0.000 0.818 246 L CB 1.631 43.659 42.059 -0.052 0.000 1.259 246 L HN 0.904 nan 8.230 nan 0.000 0.418 247 K N 3.876 124.315 120.400 0.065 0.000 2.265 247 K HA 0.464 4.679 4.320 -0.175 0.000 0.267 247 K C -1.985 174.636 176.600 0.036 0.000 0.994 247 K CA -0.361 55.851 56.287 -0.124 0.000 0.860 247 K CB 1.215 33.421 32.500 -0.490 0.000 1.099 247 K HN 0.517 nan 8.250 nan 0.000 0.448 248 Y N 3.026 123.257 120.300 -0.115 0.000 2.474 248 Y HA 0.331 4.767 4.550 -0.191 0.000 0.326 248 Y C 0.117 175.950 175.900 -0.112 0.000 1.160 248 Y CA 0.613 58.651 58.100 -0.103 0.000 1.056 248 Y CB 1.746 40.139 38.460 -0.112 0.000 1.330 248 Y HN 0.961 nan 8.280 nan 0.000 0.447 249 G N 4.073 112.736 108.800 -0.228 0.000 2.547 249 G HA2 -0.313 3.542 3.960 -0.175 0.000 0.271 249 G HA3 -0.313 3.542 3.960 -0.175 0.000 0.271 249 G C 0.216 175.039 174.900 -0.129 0.000 1.209 249 G CA 0.354 45.383 45.100 -0.119 0.000 0.959 249 G HN 0.814 nan 8.290 nan 0.000 0.563 250 R N 0.974 121.407 120.500 -0.111 0.000 2.335 250 R HA 0.244 4.479 4.340 -0.175 0.000 0.223 250 R C 0.852 177.103 176.300 -0.080 0.000 0.940 250 R CA 1.049 57.082 56.100 -0.111 0.000 1.086 250 R CB -0.038 30.187 30.300 -0.124 0.000 1.073 250 R HN 0.685 nan 8.270 nan 0.000 0.504 251 K N 0.022 120.385 120.400 -0.062 0.000 2.502 251 K HA 0.352 4.567 4.320 -0.175 0.000 0.257 251 K C -1.136 175.448 176.600 -0.026 0.000 0.938 251 K CA -0.693 55.570 56.287 -0.040 0.000 0.819 251 K CB 1.722 34.191 32.500 -0.052 0.000 1.333 251 K HN -0.130 nan 8.250 nan 0.000 0.434 252 I N 2.417 122.988 120.570 0.000 0.000 2.359 252 I HA 0.334 4.399 4.170 -0.175 0.000 0.294 252 I C -1.126 175.077 176.117 0.143 0.000 0.987 252 I CA -0.690 60.634 61.300 0.041 0.000 1.225 252 I CB 1.128 39.126 38.000 -0.004 0.000 1.366 252 I HN 0.658 nan 8.210 nan 0.000 0.466 253 W N 8.778 130.059 121.300 -0.032 0.000 2.538 253 W HA 0.290 4.840 4.660 -0.184 0.000 0.322 253 W C -1.258 175.303 176.519 0.071 0.000 1.028 253 W CA -1.592 55.713 57.345 -0.067 0.000 1.228 253 W CB 0.847 30.264 29.460 -0.071 0.000 1.356 253 W HN 0.334 nan 8.180 nan 0.000 0.452 254 Y N 8.319 128.740 120.300 0.202 0.000 2.539 254 Y HA 0.181 4.626 4.550 -0.175 0.000 0.352 254 Y C 0.841 176.743 175.900 0.003 0.000 1.004 254 Y CA 0.120 58.286 58.100 0.111 0.000 1.278 254 Y CB 0.855 39.374 38.460 0.098 0.000 1.136 254 Y HN 0.638 nan 8.280 nan 0.000 0.528 255 M N 4.682 124.082 119.600 -0.332 0.000 2.653 255 M HA 0.228 4.603 4.480 -0.175 0.000 0.259 255 M C -1.220 174.728 176.300 -0.587 0.000 1.244 255 M CA 0.651 55.536 55.300 -0.692 0.000 1.163 255 M CB 0.733 32.857 32.600 -0.793 0.000 1.309 255 M HN 0.604 nan 8.290 nan 0.000 0.509 256 Y N -0.327 119.860 120.300 -0.188 0.000 2.524 256 Y HA 0.685 5.128 4.550 -0.178 0.000 0.347 256 Y C -0.551 175.448 175.900 0.164 0.000 1.005 256 Y CA -0.945 57.159 58.100 0.006 0.000 1.025 256 Y CB 1.983 40.458 38.460 0.024 0.000 1.275 256 Y HN 0.087 nan 8.280 nan 0.000 0.460 257 A N 0.810 123.890 122.820 0.433 0.000 2.566 257 A HA 0.960 5.174 4.320 -0.175 0.000 0.292 257 A C -0.870 176.915 177.584 0.336 0.000 1.112 257 A CA -0.278 52.023 52.037 0.440 0.000 0.707 257 A CB 1.731 20.943 19.000 0.353 0.000 1.302 257 A HN 1.029 nan 8.150 nan 0.000 0.409 258 G N -0.464 108.448 108.800 0.187 0.000 2.704 258 G HA2 0.765 4.619 3.960 -0.175 0.000 0.293 258 G HA3 0.765 4.619 3.960 -0.175 0.000 0.293 258 G C -0.933 173.947 174.900 -0.033 0.000 1.421 258 G CA 0.162 45.251 45.100 -0.017 0.000 0.870 258 G HN 1.869 nan 8.290 nan 0.000 0.492 259 S N 0.303 115.947 115.700 -0.093 0.000 2.537 259 S HA 0.663 5.027 4.470 -0.175 0.000 0.271 259 S C -0.445 174.100 174.600 -0.093 0.000 1.148 259 S CA -1.003 57.151 58.200 -0.076 0.000 0.868 259 S CB 1.780 64.936 63.200 -0.074 0.000 1.115 259 S HN 0.572 nan 8.310 nan 0.000 0.461 260 M N 2.219 121.777 119.600 -0.070 0.000 2.163 260 M HA 0.417 4.792 4.480 -0.175 0.000 0.305 260 M C 0.110 176.376 176.300 -0.056 0.000 1.166 260 M CA -0.168 55.092 55.300 -0.066 0.000 1.132 260 M CB -0.189 32.383 32.600 -0.046 0.000 1.413 260 M HN 0.706 nan 8.290 nan 0.000 0.478 261 D N 0.208 120.578 120.400 -0.050 0.000 2.371 261 D HA 0.491 5.026 4.640 -0.175 0.000 0.242 261 D C 0.976 177.252 176.300 -0.041 0.000 1.218 261 D CA 0.798 54.773 54.000 -0.042 0.000 0.945 261 D CB 0.379 41.156 40.800 -0.038 0.000 1.137 261 D HN 0.768 nan 8.370 nan 0.000 0.464 262 G N 0.971 109.742 108.800 -0.048 0.000 2.562 262 G HA2 -0.265 3.589 3.960 -0.175 0.000 0.250 262 G HA3 -0.265 3.589 3.960 -0.175 0.000 0.250 262 G C -0.180 174.673 174.900 -0.079 0.000 1.269 262 G CA -0.517 44.549 45.100 -0.057 0.000 0.919 262 G HN 0.585 nan 8.290 nan 0.000 0.574 263 N N 1.957 120.608 118.700 -0.082 0.000 2.423 263 N HA 0.190 4.825 4.740 -0.175 0.000 0.275 263 N C 1.427 176.918 175.510 -0.033 0.000 1.283 263 N CA 1.144 54.107 53.050 -0.145 0.000 0.932 263 N CB 0.682 39.062 38.487 -0.178 0.000 1.185 263 N HN 0.959 nan 8.380 nan 0.000 0.483 264 T N -1.032 113.469 114.554 -0.088 0.000 3.092 264 T HA 0.092 4.337 4.350 -0.175 0.000 0.258 264 T C 0.264 175.029 174.700 0.109 0.000 1.031 264 T CA -0.409 61.706 62.100 0.026 0.000 0.925 264 T CB -0.382 68.451 68.868 -0.058 0.000 1.036 264 T HN 0.485 nan 8.240 nan 0.000 0.544 265 Y N 0.552 120.738 120.300 -0.190 0.000 3.825 265 Y HA -0.319 4.126 4.550 -0.176 0.000 0.221 265 Y C 0.306 176.193 175.900 -0.023 0.000 1.195 265 Y CA 0.367 58.411 58.100 -0.094 0.000 1.699 265 Y CB -3.042 35.398 38.460 -0.035 0.000 1.531 265 Y HN 0.483 nan 8.280 nan 0.000 0.640 266 Y N -3.883 116.379 120.300 -0.062 0.000 4.079 266 Y HA -0.371 4.073 4.550 -0.176 0.000 0.223 266 Y C 1.797 177.604 175.900 -0.155 0.000 1.155 266 Y CA 0.484 58.458 58.100 -0.211 0.000 1.805 266 Y CB -1.534 36.831 38.460 -0.157 0.000 1.571 266 Y HN 0.452 nan 8.280 nan 0.000 0.654 267 A N -0.583 122.238 122.820 0.003 0.000 1.948 267 A HA -0.186 4.029 4.320 -0.175 0.000 0.220 267 A C -0.134 177.462 177.584 0.021 0.000 1.177 267 A CA 2.042 54.067 52.037 -0.020 0.000 0.636 267 A CB -1.359 17.628 19.000 -0.021 0.000 0.815 267 A HN 0.429 nan 8.150 nan 0.000 0.449 268 P HA -0.168 nan 4.420 nan 0.000 0.218 268 P C 1.077 178.619 177.300 0.404 0.000 1.148 268 P CA 1.132 64.331 63.100 0.165 0.000 0.822 268 P CB -0.202 31.543 31.700 0.076 0.000 0.784 269 Y N -0.684 119.819 120.300 0.338 0.000 2.224 269 Y HA -0.180 4.264 4.550 -0.176 0.000 0.289 269 Y C 2.520 178.507 175.900 0.145 0.000 1.146 269 Y CA 0.227 58.530 58.100 0.337 0.000 1.182 269 Y CB -0.572 38.073 38.460 0.308 0.000 0.983 269 Y HN -0.048 nan 8.280 nan 0.000 0.524 270 A N -0.200 122.704 122.820 0.141 0.000 1.898 270 A HA -0.145 4.069 4.320 -0.175 0.000 0.216 270 A C 2.317 179.954 177.584 0.088 0.000 1.181 270 A CA 1.630 53.624 52.037 -0.070 0.000 0.620 270 A CB -1.104 17.508 19.000 -0.645 0.000 0.819 270 A HN 0.239 nan 8.150 nan 0.000 0.442 271 V N 0.120 120.057 119.914 0.037 0.000 2.295 271 V HA -0.277 3.737 4.120 -0.175 0.000 0.246 271 V C 2.760 178.729 176.094 -0.208 0.000 1.049 271 V CA 2.077 64.363 62.300 -0.024 0.000 1.024 271 V CB -0.765 31.061 31.823 0.004 0.000 0.648 271 V HN 0.542 nan 8.190 nan 0.000 0.447 272 Q N -0.391 119.256 119.800 -0.255 0.000 2.096 272 Q HA -0.194 4.041 4.340 -0.175 0.000 0.204 272 Q C 2.577 178.315 176.000 -0.437 0.000 0.982 272 Q CA 2.059 57.522 55.803 -0.565 0.000 0.850 272 Q CB -0.835 27.166 28.738 -1.230 0.000 0.901 272 Q HN 0.616 nan 8.270 nan 0.000 0.422 273 S N 0.286 115.908 115.700 -0.130 0.000 2.382 273 S HA -0.146 4.219 4.470 -0.175 0.000 0.228 273 S C 1.686 176.258 174.600 -0.046 0.000 1.027 273 S CA 0.988 59.197 58.200 0.016 0.000 0.991 273 S CB 0.129 63.500 63.200 0.284 0.000 0.823 273 S HN 0.274 nan 8.310 nan 0.000 0.469 274 E N 0.646 120.832 120.200 -0.023 0.000 2.107 274 E HA -0.023 4.222 4.350 -0.175 0.000 0.191 274 E C 2.116 178.590 176.600 -0.210 0.000 0.982 274 E CA 0.812 57.220 56.400 0.013 0.000 0.809 274 E CB -0.332 29.499 29.700 0.219 0.000 0.756 274 E HN 0.603 nan 8.360 nan 0.000 0.459 275 M N 0.330 119.559 119.600 -0.619 0.000 2.080 275 M HA -0.154 4.221 4.480 -0.175 0.000 0.260 275 M C 2.441 178.492 176.300 -0.414 0.000 1.068 275 M CA 1.385 56.318 55.300 -0.611 0.000 1.109 275 M CB -0.418 31.871 32.600 -0.519 0.000 1.342 275 M HN 0.043 nan 8.290 nan 0.000 0.405 276 I N -0.072 120.102 120.570 -0.661 0.000 2.208 276 I HA -0.322 3.742 4.170 -0.175 0.000 0.245 276 I C 2.639 178.631 176.117 -0.209 0.000 1.097 276 I CA 1.368 62.309 61.300 -0.597 0.000 1.363 276 I CB -0.377 37.330 38.000 -0.489 0.000 1.051 276 I HN 0.346 nan 8.210 nan 0.000 0.413 277 Q N 0.131 119.882 119.800 -0.082 0.000 2.167 277 Q HA -0.255 3.980 4.340 -0.175 0.000 0.202 277 Q C 1.828 177.921 176.000 0.155 0.000 0.970 277 Q CA 1.638 57.458 55.803 0.027 0.000 0.855 277 Q CB -0.432 28.335 28.738 0.049 0.000 0.911 277 Q HN 0.581 nan 8.270 nan 0.000 0.438 278 W N 0.225 121.523 121.300 -0.003 0.000 2.388 278 W HA 0.027 4.579 4.660 -0.179 0.000 0.294 278 W C 1.891 178.434 176.519 0.040 0.000 1.212 278 W CA 1.823 59.216 57.345 0.080 0.000 1.271 278 W CB -0.794 28.800 29.460 0.224 0.000 1.126 278 W HN 0.180 nan 8.180 nan 0.000 0.535 279 A N 0.425 123.236 122.820 -0.014 0.000 1.902 279 A HA -0.165 4.050 4.320 -0.175 0.000 0.217 279 A C 2.216 179.756 177.584 -0.073 0.000 1.181 279 A CA 1.862 53.816 52.037 -0.138 0.000 0.623 279 A CB -1.056 17.895 19.000 -0.081 0.000 0.818 279 A HN 0.333 nan 8.150 nan 0.000 0.443 280 L N -0.523 120.678 121.223 -0.037 0.000 2.046 280 L HA -0.195 4.040 4.340 -0.175 0.000 0.208 280 L C 1.970 178.844 176.870 0.006 0.000 1.077 280 L CA 1.506 56.333 54.840 -0.021 0.000 0.747 280 L CB -0.663 41.379 42.059 -0.028 0.000 0.896 280 L HN 0.290 nan 8.230 nan 0.000 0.432 281 D N -0.718 119.713 120.400 0.052 0.000 2.219 281 D HA -0.121 4.413 4.640 -0.175 0.000 0.205 281 D C 1.946 178.285 176.300 0.066 0.000 0.970 281 D CA 1.686 55.735 54.000 0.082 0.000 0.851 281 D CB -0.028 40.867 40.800 0.159 0.000 0.943 281 D HN 0.397 nan 8.370 nan 0.000 0.488 282 T N -2.757 111.810 114.554 0.022 0.000 3.105 282 T HA 0.064 4.309 4.350 -0.175 0.000 0.253 282 T C 0.464 175.132 174.700 -0.053 0.000 1.047 282 T CA -0.401 61.686 62.100 -0.022 0.000 0.944 282 T CB 0.084 68.887 68.868 -0.108 0.000 1.016 282 T HN -0.118 nan 8.240 nan 0.000 0.544 283 N N 1.180 119.855 118.700 -0.041 0.000 2.735 283 N HA -0.120 4.515 4.740 -0.175 0.000 0.248 283 N C -0.724 174.749 175.510 -0.062 0.000 1.083 283 N CA 1.028 54.053 53.050 -0.041 0.000 0.703 283 N CB -1.994 36.473 38.487 -0.035 0.000 1.005 283 N HN 0.519 nan 8.380 nan 0.000 0.550 284 T N 0.206 114.711 114.554 -0.082 0.000 2.856 284 T HA 0.154 4.399 4.350 -0.175 0.000 0.292 284 T C 1.197 175.865 174.700 -0.053 0.000 0.980 284 T CA -0.516 61.527 62.100 -0.095 0.000 1.091 284 T CB 1.388 70.168 68.868 -0.148 0.000 0.936 284 T HN -0.013 nan 8.240 nan 0.000 0.503 285 D N 1.620 121.989 120.400 -0.052 0.000 2.117 285 D HA 0.048 4.582 4.640 -0.175 0.000 0.198 285 D C 0.511 176.813 176.300 0.004 0.000 0.982 285 D CA 1.244 55.227 54.000 -0.027 0.000 0.828 285 D CB 0.141 40.913 40.800 -0.047 0.000 0.967 285 D HN 0.387 nan 8.370 nan 0.000 0.464 286 L N -0.856 120.370 121.223 0.005 0.000 2.370 286 L HA 0.401 4.636 4.340 -0.175 0.000 0.266 286 L C -1.138 175.790 176.870 0.096 0.000 1.002 286 L CA -1.210 53.654 54.840 0.040 0.000 0.818 286 L CB 2.208 44.268 42.059 0.002 0.000 1.325 286 L HN -0.125 nan 8.230 nan 0.000 0.418 287 Y N 1.468 121.766 120.300 -0.003 0.000 2.331 287 Y HA 0.433 4.877 4.550 -0.175 0.000 0.334 287 Y C -1.126 174.806 175.900 0.052 0.000 0.960 287 Y CA -0.931 57.178 58.100 0.013 0.000 1.130 287 Y CB 1.537 39.995 38.460 -0.003 0.000 1.164 287 Y HN 0.483 nan 8.280 nan 0.000 0.458 288 D N 5.424 125.519 120.400 -0.509 0.000 2.381 288 D HA 0.254 4.789 4.640 -0.175 0.000 0.235 288 D C -0.442 175.677 176.300 -0.302 0.000 1.068 288 D CA -0.295 53.513 54.000 -0.320 0.000 0.832 288 D CB 1.421 42.053 40.800 -0.279 0.000 1.101 288 D HN 0.650 nan 8.370 nan 0.000 0.515 289 L N 3.072 124.218 121.223 -0.128 0.000 2.592 289 L HA 0.419 4.654 4.340 -0.175 0.000 0.227 289 L C 1.545 178.549 176.870 0.223 0.000 1.127 289 L CA 0.569 55.504 54.840 0.157 0.000 0.884 289 L CB -0.548 41.645 42.059 0.223 0.000 1.065 289 L HN 0.760 nan 8.230 nan 0.000 0.457 290 G N -0.885 107.980 108.800 0.108 0.000 2.615 290 G HA2 -0.072 3.783 3.960 -0.175 0.000 0.218 290 G HA3 -0.072 3.783 3.960 -0.175 0.000 0.218 290 G C 0.220 175.182 174.900 0.104 0.000 1.339 290 G CA -0.669 44.503 45.100 0.121 0.000 0.884 290 G HN 0.481 nan 8.290 nan 0.000 0.559 291 G N -0.515 108.354 108.800 0.116 0.000 2.539 291 G HA2 0.747 4.602 3.960 -0.175 0.000 0.258 291 G HA3 0.747 4.602 3.960 -0.175 0.000 0.258 291 G C 0.302 175.275 174.900 0.121 0.000 1.202 291 G CA 0.136 45.292 45.100 0.093 0.000 0.851 291 G HN 1.752 nan 8.290 nan 0.000 0.556 292 I N -2.520 118.114 120.570 0.106 0.000 2.934 292 I HA 0.545 4.610 4.170 -0.175 0.000 0.306 292 I C 0.339 176.503 176.117 0.079 0.000 1.110 292 I CA -0.977 60.401 61.300 0.131 0.000 1.019 292 I CB 2.726 40.840 38.000 0.191 0.000 1.227 292 I HN 0.557 nan 8.210 nan 0.000 0.434 293 E N 1.491 121.736 120.200 0.075 0.000 2.086 293 E HA 0.032 4.277 4.350 -0.175 0.000 0.190 293 E C 0.087 176.685 176.600 -0.003 0.000 0.975 293 E CA 1.032 57.454 56.400 0.037 0.000 0.813 293 E CB 0.356 30.081 29.700 0.041 0.000 0.768 293 E HN 0.808 nan 8.360 nan 0.000 0.457 294 S N -0.713 114.973 115.700 -0.024 0.000 2.570 294 S HA 0.221 4.586 4.470 -0.175 0.000 0.270 294 S C -0.753 173.700 174.600 -0.245 0.000 1.149 294 S CA -0.961 57.176 58.200 -0.105 0.000 0.837 294 S CB 1.645 64.786 63.200 -0.099 0.000 1.124 294 S HN 0.073 nan 8.310 nan 0.000 0.465 295 E N 1.502 121.481 120.200 -0.368 0.000 1.972 295 E HA 0.328 4.573 4.350 -0.175 0.000 0.292 295 E C -0.439 175.638 176.600 -0.872 0.000 1.193 295 E CA -0.121 55.808 56.400 -0.785 0.000 1.228 295 E CB -0.219 29.225 29.700 -0.427 0.000 1.167 295 E HN 0.626 nan 8.360 nan 0.000 0.479 296 S N 0.588 115.779 115.700 -0.848 0.000 2.546 296 S HA 0.139 4.504 4.470 -0.175 0.000 0.274 296 S C 0.916 175.448 174.600 -0.113 0.000 1.121 296 S CA -0.201 57.761 58.200 -0.396 0.000 0.887 296 S CB 1.554 64.644 63.200 -0.183 0.000 1.094 296 S HN 0.286 nan 8.310 nan 0.000 0.474 297 T N -0.375 114.196 114.554 0.029 0.000 2.962 297 T HA -0.034 4.211 4.350 -0.175 0.000 0.270 297 T C 0.768 175.541 174.700 0.121 0.000 1.088 297 T CA 1.404 63.600 62.100 0.160 0.000 1.127 297 T CB -0.581 68.361 68.868 0.123 0.000 0.883 297 T HN 0.605 nan 8.240 nan 0.000 0.493 298 D N 1.622 122.060 120.400 0.062 0.000 2.348 298 D HA 0.031 4.566 4.640 -0.175 0.000 0.216 298 D C 0.343 176.689 176.300 0.077 0.000 0.970 298 D CA 0.647 54.680 54.000 0.056 0.000 0.889 298 D CB -0.238 40.576 40.800 0.023 0.000 0.912 298 D HN 0.521 nan 8.370 nan 0.000 0.524 299 D N -0.137 120.327 120.400 0.107 0.000 2.347 299 D HA 0.035 4.570 4.640 -0.175 0.000 0.235 299 D C 1.265 177.685 176.300 0.200 0.000 1.149 299 D CA -0.213 53.867 54.000 0.132 0.000 0.850 299 D CB 1.096 41.965 40.800 0.116 0.000 1.061 299 D HN -0.141 nan 8.370 nan 0.000 0.487 300 S N 3.608 119.404 115.700 0.160 0.000 2.423 300 S HA -0.138 4.227 4.470 -0.175 0.000 0.231 300 S C 2.088 176.825 174.600 0.230 0.000 1.014 300 S CA 0.342 58.648 58.200 0.177 0.000 0.965 300 S CB -0.339 62.937 63.200 0.126 0.000 0.785 300 S HN 0.577 nan 8.310 nan 0.000 0.495 301 L N -0.270 121.089 121.223 0.226 0.000 2.017 301 L HA -0.087 4.148 4.340 -0.175 0.000 0.208 301 L C 2.636 179.701 176.870 0.324 0.000 1.073 301 L CA 2.014 57.016 54.840 0.269 0.000 0.745 301 L CB -0.702 41.489 42.059 0.219 0.000 0.894 301 L HN 0.353 nan 8.230 nan 0.000 0.432 302 Y N 0.140 120.548 120.300 0.180 0.000 2.165 302 Y HA -0.266 4.178 4.550 -0.176 0.000 0.286 302 Y C 2.354 178.379 175.900 0.208 0.000 1.155 302 Y CA 1.752 59.947 58.100 0.158 0.000 1.164 302 Y CB -0.390 38.114 38.460 0.072 0.000 0.978 302 Y HN -0.140 nan 8.280 nan 0.000 0.513 303 V N 0.132 120.143 119.914 0.162 0.000 2.255 303 V HA -0.328 3.687 4.120 -0.175 0.000 0.247 303 V C 2.199 178.379 176.094 0.145 0.000 1.051 303 V CA 2.242 64.604 62.300 0.104 0.000 1.018 303 V CB -1.136 30.809 31.823 0.205 0.000 0.641 303 V HN 0.530 nan 8.190 nan 0.000 0.445 304 F N 1.169 121.198 119.950 0.131 0.000 2.075 304 F HA -0.187 4.235 4.527 -0.177 0.000 0.297 304 F C 2.412 178.357 175.800 0.242 0.000 1.113 304 F CA 1.994 60.134 58.000 0.234 0.000 1.218 304 F CB -0.354 38.823 39.000 0.295 0.000 0.984 304 F HN 0.005 nan 8.300 nan 0.000 0.472 305 K N -1.173 119.367 120.400 0.234 0.000 2.147 305 K HA -0.243 3.971 4.320 -0.175 0.000 0.205 305 K C 1.980 178.594 176.600 0.024 0.000 1.049 305 K CA 1.524 57.887 56.287 0.126 0.000 0.936 305 K CB -0.520 32.119 32.500 0.231 0.000 0.722 305 K HN 0.349 nan 8.250 nan 0.000 0.446 306 H N 0.615 119.523 119.070 -0.271 0.000 2.521 306 H HA -0.020 4.431 4.556 -0.176 0.000 0.286 306 H C 1.514 176.662 175.328 -0.300 0.000 1.034 306 H CA 0.680 56.520 56.048 -0.347 0.000 1.278 306 H CB -0.025 29.289 29.762 -0.747 0.000 1.386 306 H HN -0.109 nan 8.280 nan 0.000 0.567 307 V N -0.235 119.389 119.914 -0.483 0.000 2.324 307 V HA -0.281 3.734 4.120 -0.175 0.000 0.250 307 V C 1.828 177.342 176.094 -0.965 0.000 1.060 307 V CA 2.100 63.885 62.300 -0.859 0.000 1.042 307 V CB -0.664 30.431 31.823 -1.213 0.000 0.650 307 V HN 0.386 nan 8.190 nan 0.000 0.450 308 F N -1.353 118.374 119.950 -0.371 0.000 2.582 308 F HA 0.255 4.678 4.527 -0.174 0.000 0.290 308 F C 0.790 176.633 175.800 0.072 0.000 1.115 308 F CA 0.318 58.216 58.000 -0.170 0.000 1.445 308 F CB 0.413 39.314 39.000 -0.164 0.000 1.126 308 F HN -0.158 nan 8.300 nan 0.000 0.574 309 V N 1.520 121.505 119.914 0.119 0.000 2.349 309 V HA 0.232 4.247 4.120 -0.175 0.000 0.284 309 V C 0.480 176.598 176.094 0.040 0.000 1.014 309 V CA -0.768 61.608 62.300 0.127 0.000 0.826 309 V CB 1.392 33.313 31.823 0.164 0.000 1.009 309 V HN 0.005 nan 8.190 nan 0.000 0.431 310 K N 0.856 121.269 120.400 0.022 0.000 2.262 310 K HA 0.155 4.370 4.320 -0.175 0.000 0.200 310 K C 0.541 177.240 176.600 0.164 0.000 1.049 310 K CA 0.291 56.579 56.287 0.002 0.000 0.979 310 K CB 0.171 32.665 32.500 -0.011 0.000 0.773 310 K HN 0.583 nan 8.250 nan 0.000 0.474 311 D N 1.219 121.706 120.400 0.145 0.000 2.363 311 D HA 0.079 4.614 4.640 -0.175 0.000 0.240 311 D C 0.035 176.433 176.300 0.163 0.000 1.236 311 D CA 0.072 54.154 54.000 0.137 0.000 0.927 311 D CB 0.483 41.347 40.800 0.107 0.000 1.150 311 D HN 0.061 nan 8.370 nan 0.000 0.458 312 A N 1.723 124.616 122.820 0.121 0.000 2.584 312 A HA 0.164 4.379 4.320 -0.175 0.000 0.239 312 A C -1.976 175.662 177.584 0.091 0.000 1.043 312 A CA -0.651 51.444 52.037 0.098 0.000 0.756 312 A CB -0.720 18.315 19.000 0.059 0.000 0.963 312 A HN 0.286 nan 8.150 nan 0.000 0.511 313 P HA 0.090 nan 4.420 nan 0.000 0.266 313 P C -0.188 177.094 177.300 -0.030 0.000 1.193 313 P CA 0.204 63.330 63.100 0.043 0.000 0.770 313 P CB 0.386 32.110 31.700 0.039 0.000 0.836 314 R N 1.595 122.034 120.500 -0.101 0.000 2.490 314 R HA 0.237 4.471 4.340 -0.175 0.000 0.280 314 R C 0.511 176.596 176.300 -0.357 0.000 1.077 314 R CA -0.194 55.791 56.100 -0.190 0.000 1.065 314 R CB 0.550 30.719 30.300 -0.218 0.000 1.003 314 R HN 0.539 nan 8.270 nan 0.000 0.470 315 E N 3.446 123.504 120.200 -0.237 0.000 2.185 315 E HA 0.171 4.416 4.350 -0.175 0.000 0.261 315 E C -1.111 175.460 176.600 -0.048 0.000 0.879 315 E CA -0.448 55.842 56.400 -0.183 0.000 0.756 315 E CB 0.771 30.450 29.700 -0.036 0.000 1.152 315 E HN 0.461 nan 8.360 nan 0.000 0.416 316 Y N 2.757 123.117 120.300 0.101 0.000 2.334 316 Y HA 0.141 4.588 4.550 -0.171 0.000 0.325 316 Y C 1.457 177.476 175.900 0.199 0.000 1.308 316 Y CA -1.096 57.081 58.100 0.127 0.000 1.389 316 Y CB 0.639 39.144 38.460 0.075 0.000 1.328 316 Y HN 0.554 nan 8.280 nan 0.000 0.532 317 I N 1.061 121.869 120.570 0.396 0.000 2.530 317 I HA -0.064 4.001 4.170 -0.175 0.000 0.257 317 I C 1.101 177.350 176.117 0.221 0.000 1.179 317 I CA 1.827 63.310 61.300 0.304 0.000 1.440 317 I CB -1.078 37.051 38.000 0.216 0.000 1.087 317 I HN 0.926 nan 8.210 nan 0.000 0.440 318 G N -0.020 108.904 108.800 0.206 0.000 2.499 318 G HA2 -0.244 3.611 3.960 -0.175 0.000 0.232 318 G HA3 -0.244 3.611 3.960 -0.175 0.000 0.232 318 G C -0.276 174.666 174.900 0.069 0.000 1.251 318 G CA -0.089 45.092 45.100 0.135 0.000 0.917 318 G HN 0.418 nan 8.290 nan 0.000 0.580 319 E N 0.124 120.349 120.200 0.041 0.000 2.200 319 E HA 0.534 4.779 4.350 -0.175 0.000 0.283 319 E C -0.099 176.424 176.600 -0.128 0.000 1.015 319 E CA -0.262 56.134 56.400 -0.006 0.000 0.819 319 E CB 1.299 31.033 29.700 0.057 0.000 1.081 319 E HN 0.451 nan 8.360 nan 0.000 0.397 320 I N 2.801 123.154 120.570 -0.363 0.000 2.354 320 I HA 0.242 4.307 4.170 -0.175 0.000 0.292 320 I C -0.599 175.186 176.117 -0.554 0.000 0.989 320 I CA -0.723 60.220 61.300 -0.594 0.000 1.188 320 I CB 1.304 38.672 38.000 -1.054 0.000 1.342 320 I HN 0.295 nan 8.210 nan 0.000 0.457 321 D N 5.403 125.704 120.400 -0.166 0.000 2.471 321 D HA 0.209 4.744 4.640 -0.175 0.000 0.245 321 D C -0.387 175.968 176.300 0.090 0.000 1.116 321 D CA -0.612 53.389 54.000 0.002 0.000 0.853 321 D CB 1.816 42.686 40.800 0.117 0.000 1.123 321 D HN 0.208 nan 8.370 nan 0.000 0.540 322 K N 2.212 122.723 120.400 0.186 0.000 2.250 322 K HA 0.269 4.484 4.320 -0.175 0.000 0.285 322 K C -0.918 175.670 176.600 -0.021 0.000 1.097 322 K CA -0.419 55.959 56.287 0.153 0.000 0.913 322 K CB 0.229 32.902 32.500 0.287 0.000 1.179 322 K HN 0.102 nan 8.250 nan 0.000 0.462 323 V N 7.350 127.167 119.914 -0.161 0.000 2.508 323 V HA 0.082 4.097 4.120 -0.175 0.000 0.281 323 V C 1.053 177.094 176.094 -0.088 0.000 1.041 323 V CA 0.026 62.172 62.300 -0.257 0.000 1.016 323 V CB 0.756 32.277 31.823 -0.503 0.000 0.984 323 V HN 0.786 nan 8.190 nan 0.000 0.478 324 L N 2.143 123.370 121.223 0.006 0.000 2.526 324 L HA 0.393 4.628 4.340 -0.175 0.000 0.210 324 L C 0.620 177.542 176.870 0.086 0.000 1.048 324 L CA 0.321 55.188 54.840 0.044 0.000 0.852 324 L CB 0.350 42.445 42.059 0.060 0.000 1.128 324 L HN 0.582 nan 8.230 nan 0.000 0.482 325 D N 1.168 121.669 120.400 0.169 0.000 2.446 325 D HA 0.174 4.709 4.640 -0.175 0.000 0.251 325 D C -1.913 174.509 176.300 0.203 0.000 1.137 325 D CA -2.066 52.035 54.000 0.168 0.000 0.890 325 D CB 1.865 42.785 40.800 0.200 0.000 1.071 325 D HN -0.100 nan 8.370 nan 0.000 0.528 326 P HA -0.146 nan 4.420 nan 0.000 0.218 326 P C 1.150 178.552 177.300 0.170 0.000 1.149 326 P CA 0.822 64.011 63.100 0.148 0.000 0.817 326 P CB 0.711 32.454 31.700 0.071 0.000 0.785 327 E N 0.105 120.373 120.200 0.113 0.000 2.047 327 E HA -0.100 4.145 4.350 -0.175 0.000 0.191 327 E C 1.999 178.634 176.600 0.058 0.000 0.987 327 E CA 0.992 57.436 56.400 0.074 0.000 0.799 327 E CB -0.257 29.470 29.700 0.046 0.000 0.752 327 E HN -0.064 nan 8.360 nan 0.000 0.449 328 V N 0.670 120.618 119.914 0.057 0.000 2.407 328 V HA -0.243 3.772 4.120 -0.175 0.000 0.248 328 V C 2.106 178.149 176.094 -0.085 0.000 1.055 328 V CA 1.901 64.168 62.300 -0.055 0.000 1.049 328 V CB -0.717 31.053 31.823 -0.089 0.000 0.662 328 V HN 0.404 nan 8.190 nan 0.000 0.455 329 Y N 1.440 121.778 120.300 0.063 0.000 2.165 329 Y HA -0.272 4.172 4.550 -0.177 0.000 0.286 329 Y C 2.408 178.348 175.900 0.066 0.000 1.155 329 Y CA 1.679 59.887 58.100 0.179 0.000 1.164 329 Y CB -0.440 38.191 38.460 0.285 0.000 0.978 329 Y HN 0.173 nan 8.280 nan 0.000 0.513 330 A N -0.198 122.710 122.820 0.147 0.000 1.969 330 A HA -0.174 4.041 4.320 -0.175 0.000 0.218 330 A C 2.026 179.575 177.584 -0.059 0.000 1.169 330 A CA 1.765 53.825 52.037 0.037 0.000 0.635 330 A CB -0.600 18.446 19.000 0.078 0.000 0.810 330 A HN 0.632 nan 8.150 nan 0.000 0.445 331 E N -0.389 119.765 120.200 -0.076 0.000 2.072 331 E HA -0.054 4.191 4.350 -0.175 0.000 0.191 331 E C 1.636 178.156 176.600 -0.133 0.000 0.985 331 E CA 1.075 57.417 56.400 -0.097 0.000 0.801 331 E CB -0.134 29.503 29.700 -0.106 0.000 0.750 331 E HN 0.619 nan 8.360 nan 0.000 0.452 332 L N 0.110 121.204 121.223 -0.216 0.000 2.513 332 L HA 0.135 4.370 4.340 -0.175 0.000 0.222 332 L C -0.013 176.751 176.870 -0.176 0.000 1.096 332 L CA -0.030 54.676 54.840 -0.223 0.000 0.857 332 L CB 0.893 42.726 42.059 -0.376 0.000 1.026 332 L HN -0.110 nan 8.230 nan 0.000 0.469 333 V N 0.452 120.205 119.914 -0.268 0.000 2.443 333 V HA 0.370 4.385 4.120 -0.175 0.000 0.293 333 V C -0.606 175.338 176.094 -0.250 0.000 1.021 333 V CA -0.680 61.433 62.300 -0.311 0.000 0.848 333 V CB 1.789 33.164 31.823 -0.746 0.000 0.998 333 V HN 0.030 nan 8.190 nan 0.000 0.424 334 K N 2.207 122.477 120.400 -0.216 0.000 2.340 334 K HA 0.606 4.821 4.320 -0.175 0.000 0.244 334 K C -0.454 175.941 176.600 -0.342 0.000 0.973 334 K CA -0.758 55.324 56.287 -0.342 0.000 0.828 334 K CB 1.284 33.444 32.500 -0.566 0.000 1.226 334 K HN 0.567 nan 8.250 nan 0.000 0.437 335 D N 0.000 120.258 120.400 -0.237 0.000 6.856 335 D HA 0.000 4.535 4.640 -0.175 0.000 0.175 335 D CA 0.000 53.910 54.000 -0.150 0.000 0.868 335 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 335 D HN 0.000 nan 8.370 nan 0.000 0.683