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 2abr_1_B DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKXXA AMHLATVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXAAEREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE XMTCPIVRDP ID 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.709 174.700 0.015 0.000 1.109 6 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 6 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 7 K N 2.294 122.703 120.400 0.015 0.000 2.464 7 K HA 0.466 4.785 4.320 -0.001 0.000 0.252 7 K C -0.656 175.976 176.600 0.054 0.000 1.000 7 K CA -0.532 55.793 56.287 0.064 0.000 0.951 7 K CB 1.157 33.700 32.500 0.072 0.000 1.183 7 K HN 0.461 nan 8.250 nan 0.000 0.445 8 L N 1.624 122.876 121.223 0.049 0.000 2.326 8 L HA 0.566 4.905 4.340 -0.001 0.000 0.278 8 L C 0.705 177.628 176.870 0.089 0.000 1.092 8 L CA -0.227 54.568 54.840 -0.075 0.000 0.810 8 L CB 1.269 43.147 42.059 -0.302 0.000 1.153 8 L HN 0.710 nan 8.230 nan 0.000 0.439 9 G N 1.777 110.585 108.800 0.012 0.000 2.442 9 G HA2 0.437 4.397 3.960 -0.001 0.000 0.296 9 G HA3 0.437 4.397 3.960 -0.001 0.000 0.296 9 G C -2.009 172.763 174.900 -0.214 0.000 1.564 9 G CA -0.541 44.573 45.100 0.023 0.000 0.828 9 G HN 0.254 nan 8.290 nan 0.000 0.571 10 V N 2.312 122.050 119.914 -0.294 0.000 2.376 10 V HA 0.451 4.571 4.120 -0.001 0.000 0.287 10 V C -0.011 175.885 176.094 -0.331 0.000 1.015 10 V CA -0.683 61.481 62.300 -0.226 0.000 0.834 10 V CB 1.249 33.049 31.823 -0.039 0.000 1.001 10 V HN 0.874 nan 8.190 nan 0.000 0.428 11 H N 2.626 121.793 119.070 0.163 0.000 2.672 11 H HA 0.397 4.952 4.556 -0.001 0.000 0.277 11 H C 0.699 176.159 175.328 0.221 0.000 1.074 11 H CA 0.628 56.886 56.048 0.349 0.000 1.173 11 H CB 1.228 31.154 29.762 0.273 0.000 1.558 11 H HN 0.721 nan 8.280 nan 0.000 0.539 12 S N -0.663 115.121 115.700 0.140 0.000 2.660 12 S HA 0.143 4.613 4.470 -0.001 0.000 0.264 12 S C -0.060 174.553 174.600 0.023 0.000 1.131 12 S CA -0.780 57.457 58.200 0.062 0.000 0.846 12 S CB 1.971 65.197 63.200 0.043 0.000 1.151 12 S HN 0.020 nan 8.310 nan 0.000 0.486 13 E N -0.188 119.996 120.200 -0.027 0.000 2.372 13 E HA 0.305 4.654 4.350 -0.001 0.000 0.201 13 E C 1.647 178.264 176.600 0.028 0.000 0.938 13 E CA 0.893 57.325 56.400 0.055 0.000 0.944 13 E CB 0.678 30.469 29.700 0.152 0.000 0.937 13 E HN 0.681 nan 8.360 nan 0.000 0.495 14 A N 1.272 124.049 122.820 -0.072 0.000 2.085 14 A HA 0.308 4.628 4.320 -0.001 0.000 0.208 14 A C 1.499 179.073 177.584 -0.017 0.000 1.191 14 A CA 0.596 52.606 52.037 -0.046 0.000 0.799 14 A CB -0.277 18.652 19.000 -0.117 0.000 0.877 14 A HN 0.160 nan 8.150 nan 0.000 0.473 15 G N 0.195 108.989 108.800 -0.010 0.000 2.825 15 G HA2 0.156 4.115 3.960 -0.001 0.000 0.241 15 G HA3 0.156 4.115 3.960 -0.001 0.000 0.241 15 G C 0.123 175.028 174.900 0.008 0.000 1.239 15 G CA -0.079 45.025 45.100 0.007 0.000 0.859 15 G HN 0.520 nan 8.290 nan 0.000 0.598 16 K N -0.381 120.021 120.400 0.004 0.000 2.453 16 K HA 0.106 4.426 4.320 -0.001 0.000 0.280 16 K C 0.004 176.603 176.600 -0.003 0.000 1.045 16 K CA -0.397 55.888 56.287 -0.004 0.000 1.059 16 K CB 0.119 32.613 32.500 -0.010 0.000 0.901 16 K HN 0.269 nan 8.250 nan 0.000 0.475 17 L N 5.262 126.479 121.223 -0.011 0.000 2.305 17 L HA 0.220 4.559 4.340 -0.001 0.000 0.281 17 L C 0.612 177.460 176.870 -0.037 0.000 1.085 17 L CA 0.546 55.375 54.840 -0.019 0.000 0.813 17 L CB 0.943 42.990 42.059 -0.019 0.000 1.157 17 L HN 0.733 nan 8.230 nan 0.000 0.436 18 R N 2.758 123.229 120.500 -0.049 0.000 2.342 18 R HA 0.276 4.615 4.340 -0.001 0.000 0.204 18 R C -0.203 176.045 176.300 -0.088 0.000 0.882 18 R CA -0.147 55.915 56.100 -0.063 0.000 1.041 18 R CB 0.649 30.916 30.300 -0.056 0.000 1.188 18 R HN 0.426 nan 8.270 nan 0.000 0.598 19 K N 1.607 121.942 120.400 -0.108 0.000 2.581 19 K HA 0.315 4.634 4.320 -0.001 0.000 0.249 19 K C -1.581 174.945 176.600 -0.125 0.000 0.966 19 K CA -0.386 55.820 56.287 -0.136 0.000 0.811 19 K CB 2.199 34.577 32.500 -0.204 0.000 1.223 19 K HN -0.143 nan 8.250 nan 0.000 0.438 20 V N 2.024 121.890 119.914 -0.079 0.000 2.735 20 V HA 0.564 4.684 4.120 -0.001 0.000 0.310 20 V C -0.334 175.770 176.094 0.017 0.000 1.061 20 V CA -1.083 61.199 62.300 -0.030 0.000 0.913 20 V CB 1.784 33.598 31.823 -0.016 0.000 1.005 20 V HN 0.857 nan 8.190 nan 0.000 0.428 21 M N 4.670 124.315 119.600 0.076 0.000 2.238 21 M HA 0.770 5.250 4.480 -0.001 0.000 0.350 21 M C -0.751 175.635 176.300 0.142 0.000 1.138 21 M CA -0.550 54.823 55.300 0.122 0.000 1.040 21 M CB 1.565 34.274 32.600 0.181 0.000 1.639 21 M HN 0.887 nan 8.290 nan 0.000 0.451 22 V N 2.235 122.239 119.914 0.151 0.000 3.126 22 V HA 0.848 4.967 4.120 -0.001 0.000 0.314 22 V C -1.538 174.659 176.094 0.172 0.000 1.138 22 V CA -0.832 61.600 62.300 0.219 0.000 1.034 22 V CB 1.689 33.692 31.823 0.299 0.000 1.075 22 V HN 1.043 nan 8.190 nan 0.000 0.442 23 C N 2.136 121.542 119.300 0.175 0.000 2.608 23 C HA 0.789 5.248 4.460 -0.001 0.000 0.325 23 C C 0.114 175.013 174.990 -0.153 0.000 1.147 23 C CA 0.352 59.369 59.018 -0.002 0.000 1.359 23 C CB 0.921 28.593 27.740 -0.112 0.000 1.912 23 C HN 1.426 nan 8.230 nan 0.000 0.466 24 S N 5.330 120.834 115.700 -0.327 0.000 2.616 24 S HA 0.736 5.205 4.470 -0.001 0.000 0.277 24 S C -2.576 171.819 174.600 -0.341 0.000 1.234 24 S CA -0.792 56.911 58.200 -0.828 0.000 1.028 24 S CB 1.050 63.899 63.200 -0.585 0.000 0.988 24 S HN 0.700 nan 8.310 nan 0.000 0.522 25 P HA 0.430 nan 4.420 nan 0.000 0.269 25 P C 0.186 177.342 177.300 -0.240 0.000 1.215 25 P CA 0.013 62.758 63.100 -0.590 0.000 0.780 25 P CB 0.539 31.714 31.700 -0.875 0.000 0.898 26 G N 0.194 108.977 108.800 -0.027 0.000 2.604 26 G HA2 0.158 4.117 3.960 -0.001 0.000 0.242 26 G HA3 0.158 4.117 3.960 -0.001 0.000 0.242 26 G C 0.181 175.092 174.900 0.019 0.000 1.208 26 G CA -0.420 44.659 45.100 -0.036 0.000 0.912 26 G HN 0.477 nan 8.290 nan 0.000 0.502 27 L N 1.017 122.199 121.223 -0.069 0.000 2.171 27 L HA -0.130 4.209 4.340 -0.001 0.000 0.216 27 L C 2.969 179.806 176.870 -0.054 0.000 1.084 27 L CA 3.478 58.270 54.840 -0.080 0.000 0.771 27 L CB -0.698 41.259 42.059 -0.171 0.000 0.890 27 L HN 0.796 nan 8.230 nan 0.000 0.437 28 A N -1.188 121.604 122.820 -0.047 0.000 1.865 28 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 28 A C 2.026 179.450 177.584 -0.267 0.000 1.191 28 A CA 2.112 54.031 52.037 -0.195 0.000 0.623 28 A CB -0.986 17.833 19.000 -0.301 0.000 0.826 28 A HN 0.703 nan 8.150 nan 0.000 0.444 29 H N -1.063 117.879 119.070 -0.213 0.000 2.535 29 H HA 0.119 4.674 4.556 -0.001 0.000 0.273 29 H C 1.949 177.210 175.328 -0.111 0.000 0.983 29 H CA 0.975 56.876 56.048 -0.244 0.000 1.238 29 H CB -0.132 29.448 29.762 -0.303 0.000 1.412 29 H HN 0.593 nan 8.280 nan 0.000 0.562 30 Q N 0.361 120.192 119.800 0.052 0.000 2.291 30 Q HA -0.031 4.309 4.340 -0.001 0.000 0.206 30 Q C 1.447 177.477 176.000 0.049 0.000 0.976 30 Q CA 0.737 56.568 55.803 0.046 0.000 0.875 30 Q CB 0.212 28.965 28.738 0.025 0.000 0.927 30 Q HN 0.413 nan 8.270 nan 0.000 0.450 31 R N -0.438 120.081 120.500 0.031 0.000 2.317 31 R HA 0.168 4.507 4.340 -0.001 0.000 0.208 31 R C 0.053 176.414 176.300 0.102 0.000 0.914 31 R CA -0.103 56.052 56.100 0.091 0.000 1.060 31 R CB 0.330 30.678 30.300 0.081 0.000 1.015 31 R HN 0.181 nan 8.270 nan 0.000 0.498 32 L N 1.655 122.904 121.223 0.043 0.000 2.426 32 L HA 0.110 4.449 4.340 -0.001 0.000 0.271 32 L C 0.541 177.453 176.870 0.070 0.000 1.169 32 L CA 0.321 55.190 54.840 0.049 0.000 0.836 32 L CB 1.108 43.182 42.059 0.024 0.000 1.112 32 L HN 0.107 nan 8.230 nan 0.000 0.465 33 T N -0.828 113.769 114.554 0.071 0.000 2.916 33 T HA 0.362 4.711 4.350 -0.001 0.000 0.305 33 T C -2.384 172.347 174.700 0.051 0.000 1.119 33 T CA -1.819 60.314 62.100 0.055 0.000 1.008 33 T CB 2.065 70.959 68.868 0.043 0.000 1.129 33 T HN 0.216 nan 8.240 nan 0.000 0.480 34 P HA -0.012 nan 4.420 nan 0.000 0.231 34 P C 0.969 178.285 177.300 0.027 0.000 1.154 34 P CA 0.899 64.020 63.100 0.035 0.000 0.762 34 P CB 0.008 31.722 31.700 0.023 0.000 0.790 35 S N -2.466 113.250 115.700 0.026 0.000 2.687 35 S HA 0.068 4.537 4.470 -0.001 0.000 0.247 35 S C 1.131 175.744 174.600 0.021 0.000 1.050 35 S CA -0.245 57.965 58.200 0.017 0.000 1.063 35 S CB -0.725 62.479 63.200 0.008 0.000 1.039 35 S HN 0.087 nan 8.310 nan 0.000 0.580 36 N N 1.011 119.734 118.700 0.038 0.000 2.177 36 N HA 0.133 4.872 4.740 -0.001 0.000 0.218 36 N C 1.259 176.813 175.510 0.073 0.000 1.182 36 N CA 0.315 53.399 53.050 0.057 0.000 0.882 36 N CB -0.389 38.146 38.487 0.080 0.000 1.052 36 N HN 0.536 nan 8.380 nan 0.000 0.519 37 C N -1.511 117.826 119.300 0.062 0.000 2.780 37 C HA 0.379 4.839 4.460 -0.001 0.000 0.267 37 C C 0.869 175.898 174.990 0.064 0.000 1.266 37 C CA -0.171 58.897 59.018 0.083 0.000 1.709 37 C CB -0.472 27.330 27.740 0.104 0.000 1.975 37 C HN 0.189 nan 8.230 nan 0.000 0.582 38 D N 1.485 121.899 120.400 0.024 0.000 2.277 38 D HA -0.029 4.610 4.640 -0.001 0.000 0.209 38 D C 2.074 178.341 176.300 -0.054 0.000 0.970 38 D CA 0.905 54.892 54.000 -0.022 0.000 0.874 38 D CB -0.126 40.657 40.800 -0.028 0.000 0.982 38 D HN 0.746 nan 8.370 nan 0.000 0.504 39 E N 0.391 120.580 120.200 -0.019 0.000 2.358 39 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 39 E C 1.088 177.688 176.600 -0.000 0.000 1.010 39 E CA 0.364 56.753 56.400 -0.017 0.000 0.856 39 E CB 0.126 29.835 29.700 0.015 0.000 0.795 39 E HN 0.118 nan 8.360 nan 0.000 0.504 40 L N 0.670 121.908 121.223 0.025 0.000 2.591 40 L HA 0.106 4.445 4.340 -0.001 0.000 0.228 40 L C 0.373 177.265 176.870 0.035 0.000 1.133 40 L CA 0.293 55.154 54.840 0.035 0.000 0.880 40 L CB -0.367 41.720 42.059 0.047 0.000 1.033 40 L HN 0.191 nan 8.230 nan 0.000 0.450 41 L N -1.997 119.220 121.223 -0.011 0.000 4.291 41 L HA -0.278 4.062 4.340 -0.001 0.000 0.413 41 L C -0.011 176.921 176.870 0.103 0.000 1.162 41 L CA 0.816 55.618 54.840 -0.064 0.000 0.961 41 L CB -2.371 39.630 42.059 -0.097 0.000 2.095 41 L HN 0.100 nan 8.230 nan 0.000 0.838 42 F N -0.322 119.606 119.950 -0.037 0.000 2.523 42 F HA 0.374 4.900 4.527 -0.001 0.000 0.329 42 F C 1.705 177.515 175.800 0.018 0.000 1.061 42 F CA -0.447 57.567 58.000 0.024 0.000 0.967 42 F CB 1.125 40.143 39.000 0.031 0.000 1.218 42 F HN -0.099 nan 8.300 nan 0.000 0.480 43 D N 0.497 120.817 120.400 -0.133 0.000 2.216 43 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 43 D C -0.463 175.862 176.300 0.042 0.000 0.960 43 D CA 1.325 55.281 54.000 -0.073 0.000 0.861 43 D CB 0.242 40.952 40.800 -0.151 0.000 0.985 43 D HN 0.399 nan 8.370 nan 0.000 0.493 44 D N -1.163 119.322 120.400 0.143 0.000 2.717 44 D HA 0.128 4.768 4.640 -0.001 0.000 0.223 44 D C -0.968 175.491 176.300 0.265 0.000 1.240 44 D CA -0.576 53.524 54.000 0.166 0.000 0.801 44 D CB 2.121 42.981 40.800 0.099 0.000 1.556 44 D HN -0.346 nan 8.370 nan 0.000 0.462 45 V N 3.178 123.202 119.914 0.185 0.000 2.617 45 V HA 0.168 4.288 4.120 -0.001 0.000 0.304 45 V C 0.839 177.042 176.094 0.183 0.000 1.040 45 V CA 0.323 62.725 62.300 0.171 0.000 1.149 45 V CB -0.392 31.495 31.823 0.106 0.000 0.914 45 V HN 0.456 nan 8.190 nan 0.000 0.487 46 I N 0.859 121.553 120.570 0.206 0.000 2.910 46 I HA 0.514 4.684 4.170 -0.001 0.000 0.310 46 I C -0.556 175.710 176.117 0.248 0.000 1.043 46 I CA -1.027 60.405 61.300 0.219 0.000 1.053 46 I CB 1.713 39.856 38.000 0.238 0.000 1.242 46 I HN 0.615 nan 8.210 nan 0.000 0.452 47 W N 5.005 126.328 121.300 0.038 0.000 2.110 47 W HA 0.348 5.008 4.660 -0.001 0.000 0.450 47 W C 0.718 177.238 176.519 0.003 0.000 0.893 47 W CA -1.078 56.279 57.345 0.020 0.000 1.688 47 W CB -0.483 28.988 29.460 0.019 0.000 1.779 47 W HN 0.485 nan 8.180 nan 0.000 0.300 48 V N 3.587 123.640 119.914 0.232 0.000 2.277 48 V HA -0.456 3.664 4.120 -0.001 0.000 0.253 48 V C 2.263 178.318 176.094 -0.066 0.000 1.067 48 V CA 2.448 64.772 62.300 0.041 0.000 1.047 48 V CB -0.611 31.239 31.823 0.045 0.000 0.649 48 V HN 0.477 nan 8.190 nan 0.000 0.447 49 N N -0.129 118.528 118.700 -0.072 0.000 2.381 49 N HA -0.174 4.565 4.740 -0.001 0.000 0.182 49 N C 1.911 177.154 175.510 -0.446 0.000 1.025 49 N CA 1.466 54.387 53.050 -0.214 0.000 0.888 49 N CB -0.133 38.292 38.487 -0.104 0.000 0.965 49 N HN 0.671 nan 8.380 nan 0.000 0.438 50 Q N 1.014 120.377 119.800 -0.730 0.000 2.226 50 Q HA 0.237 4.576 4.340 -0.001 0.000 0.199 50 Q C 1.923 177.760 176.000 -0.272 0.000 0.945 50 Q CA 1.022 56.422 55.803 -0.673 0.000 0.861 50 Q CB -0.261 27.872 28.738 -1.009 0.000 0.953 50 Q HN 0.199 nan 8.270 nan 0.000 0.490 51 A N 1.044 123.766 122.820 -0.164 0.000 1.948 51 A HA -0.288 4.032 4.320 -0.001 0.000 0.220 51 A C 1.974 179.544 177.584 -0.024 0.000 1.177 51 A CA 1.976 53.978 52.037 -0.058 0.000 0.636 51 A CB -0.533 18.426 19.000 -0.068 0.000 0.815 51 A HN 0.417 nan 8.150 nan 0.000 0.449 52 K N -0.826 119.529 120.400 -0.075 0.000 1.991 52 K HA -0.138 4.181 4.320 -0.001 0.000 0.212 52 K C 2.362 179.011 176.600 0.083 0.000 1.049 52 K CA 1.668 57.946 56.287 -0.014 0.000 0.932 52 K CB -0.241 32.211 32.500 -0.080 0.000 0.717 52 K HN 0.396 nan 8.250 nan 0.000 0.441 53 R N 0.817 121.318 120.500 0.002 0.000 2.103 53 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 53 R C 1.789 178.152 176.300 0.105 0.000 1.142 53 R CA 1.699 57.833 56.100 0.056 0.000 0.960 53 R CB -0.326 29.943 30.300 -0.052 0.000 0.858 53 R HN 0.295 nan 8.270 nan 0.000 0.439 54 D N -0.871 119.568 120.400 0.065 0.000 2.144 54 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 54 D C 1.799 178.210 176.300 0.184 0.000 0.978 54 D CA 1.082 55.139 54.000 0.094 0.000 0.833 54 D CB -0.287 40.547 40.800 0.057 0.000 0.961 54 D HN 0.361 nan 8.370 nan 0.000 0.470 55 H N -0.425 118.726 119.070 0.135 0.000 2.403 55 H HA -0.038 4.517 4.556 -0.001 0.000 0.298 55 H C 1.918 177.408 175.328 0.269 0.000 1.059 55 H CA 0.601 56.776 56.048 0.211 0.000 1.363 55 H CB -0.341 29.509 29.762 0.146 0.000 1.410 55 H HN 0.146 nan 8.280 nan 0.000 0.528 56 F N 1.418 121.483 119.950 0.192 0.000 2.186 56 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 56 F C 2.360 178.176 175.800 0.027 0.000 1.090 56 F CA 1.439 59.496 58.000 0.096 0.000 1.307 56 F CB -0.047 38.998 39.000 0.075 0.000 1.019 56 F HN 0.202 nan 8.300 nan 0.000 0.489 57 D N 0.314 120.683 120.400 -0.052 0.000 2.137 57 D HA -0.349 4.290 4.640 -0.001 0.000 0.189 57 D C 2.015 178.238 176.300 -0.128 0.000 0.998 57 D CA 2.183 56.108 54.000 -0.125 0.000 0.839 57 D CB -0.692 40.111 40.800 0.006 0.000 0.962 57 D HN 0.349 nan 8.370 nan 0.000 0.446 58 F N 0.151 120.013 119.950 -0.147 0.000 2.234 58 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 58 F C 1.973 177.657 175.800 -0.194 0.000 1.087 58 F CA 0.861 58.775 58.000 -0.144 0.000 1.340 58 F CB -0.251 38.684 39.000 -0.109 0.000 1.031 58 F HN -0.062 nan 8.300 nan 0.000 0.500 59 V N -0.137 119.516 119.914 -0.435 0.000 2.307 59 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 59 V C 2.423 178.274 176.094 -0.405 0.000 1.045 59 V CA 2.427 64.460 62.300 -0.445 0.000 1.024 59 V CB -1.113 30.631 31.823 -0.131 0.000 0.651 59 V HN 0.416 nan 8.190 nan 0.000 0.449 60 T N -0.806 113.485 114.554 -0.440 0.000 2.821 60 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 60 T C 1.973 176.492 174.700 -0.303 0.000 1.046 60 T CA 1.426 63.273 62.100 -0.421 0.000 1.139 60 T CB -0.188 68.310 68.868 -0.617 0.000 0.871 60 T HN 0.384 nan 8.240 nan 0.000 0.454 61 K N 0.390 120.616 120.400 -0.290 0.000 2.152 61 K HA 0.003 4.322 4.320 -0.001 0.000 0.206 61 K C 2.174 178.642 176.600 -0.219 0.000 1.048 61 K CA 1.324 57.486 56.287 -0.209 0.000 0.933 61 K CB -0.106 32.304 32.500 -0.150 0.000 0.721 61 K HN 0.359 nan 8.250 nan 0.000 0.447 62 M N -0.721 118.691 119.600 -0.313 0.000 2.248 62 M HA -0.053 4.426 4.480 -0.001 0.000 0.265 62 M C 2.048 178.234 176.300 -0.190 0.000 1.079 62 M CA 1.173 56.310 55.300 -0.272 0.000 1.150 62 M CB 0.044 32.411 32.600 -0.389 0.000 1.366 62 M HN 0.024 nan 8.290 nan 0.000 0.433 63 R N 0.143 120.528 120.500 -0.192 0.000 2.075 63 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 63 R C 1.753 177.988 176.300 -0.108 0.000 1.126 63 R CA 0.935 56.956 56.100 -0.132 0.000 0.963 63 R CB -0.243 29.986 30.300 -0.118 0.000 0.858 63 R HN 0.184 nan 8.270 nan 0.000 0.435 64 E N 0.640 120.767 120.200 -0.121 0.000 2.463 64 E HA -0.131 4.219 4.350 -0.001 0.000 0.201 64 E C 0.781 177.334 176.600 -0.079 0.000 1.045 64 E CA 0.874 57.218 56.400 -0.094 0.000 0.872 64 E CB 0.018 29.657 29.700 -0.102 0.000 0.797 64 E HN 0.268 nan 8.360 nan 0.000 0.538 65 R N -1.374 119.074 120.500 -0.086 0.000 2.546 65 R HA 0.279 4.618 4.340 -0.001 0.000 0.320 65 R C 0.974 177.236 176.300 -0.063 0.000 1.021 65 R CA 0.443 56.501 56.100 -0.070 0.000 1.088 65 R CB 0.765 31.021 30.300 -0.075 0.000 1.278 65 R HN 0.114 nan 8.270 nan 0.000 0.557 66 G N 1.494 110.256 108.800 -0.062 0.000 2.213 66 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.236 66 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.236 66 G C 0.258 175.123 174.900 -0.059 0.000 0.991 66 G CA -0.414 44.654 45.100 -0.054 0.000 0.629 66 G HN 0.235 nan 8.290 nan 0.000 0.517 67 I N 1.671 122.198 120.570 -0.072 0.000 2.441 67 I HA 0.255 4.424 4.170 -0.001 0.000 0.287 67 I C 0.163 176.234 176.117 -0.078 0.000 1.049 67 I CA -0.591 60.663 61.300 -0.077 0.000 1.381 67 I CB 0.840 38.785 38.000 -0.091 0.000 1.409 67 I HN -0.032 nan 8.210 nan 0.000 0.523 68 D N 5.991 126.346 120.400 -0.075 0.000 2.401 68 D HA 0.202 4.841 4.640 -0.001 0.000 0.254 68 D C -0.768 175.490 176.300 -0.071 0.000 1.192 68 D CA 0.227 54.184 54.000 -0.072 0.000 0.885 68 D CB 0.817 41.566 40.800 -0.086 0.000 1.147 68 D HN 0.113 nan 8.370 nan 0.000 0.478 69 V N 5.262 125.144 119.914 -0.054 0.000 2.407 69 V HA 0.311 4.430 4.120 -0.001 0.000 0.291 69 V C 0.099 176.195 176.094 0.003 0.000 1.018 69 V CA -0.839 61.440 62.300 -0.036 0.000 0.842 69 V CB 1.353 33.139 31.823 -0.061 0.000 0.996 69 V HN 0.374 nan 8.190 nan 0.000 0.426 70 L N 3.793 125.027 121.223 0.017 0.000 2.257 70 L HA 0.498 4.838 4.340 -0.001 0.000 0.290 70 L C 0.310 177.227 176.870 0.078 0.000 1.044 70 L CA -0.298 54.565 54.840 0.037 0.000 0.810 70 L CB 1.227 43.301 42.059 0.025 0.000 1.193 70 L HN 0.646 nan 8.230 nan 0.000 0.425 71 E N 2.972 123.228 120.200 0.095 0.000 2.290 71 E HA 0.042 4.391 4.350 -0.001 0.000 0.277 71 E C 0.891 177.539 176.600 0.080 0.000 1.035 71 E CA 0.082 56.554 56.400 0.120 0.000 0.873 71 E CB 1.097 30.887 29.700 0.150 0.000 1.029 71 E HN 0.557 nan 8.360 nan 0.000 0.419 72 M N 4.367 123.986 119.600 0.032 0.000 2.110 72 M HA -0.307 4.172 4.480 -0.001 0.000 0.257 72 M C 1.205 177.490 176.300 -0.026 0.000 1.071 72 M CA 2.135 57.410 55.300 -0.043 0.000 1.096 72 M CB -0.285 32.225 32.600 -0.149 0.000 1.300 72 M HN 0.882 nan 8.290 nan 0.000 0.411 73 H N -0.412 118.673 119.070 0.026 0.000 2.390 73 H HA -0.167 4.389 4.556 -0.001 0.000 0.298 73 H C 1.758 177.105 175.328 0.031 0.000 1.106 73 H CA 2.305 58.361 56.048 0.013 0.000 1.297 73 H CB -0.292 29.462 29.762 -0.014 0.000 1.375 73 H HN 0.599 nan 8.280 nan 0.000 0.509 74 N N 0.042 118.843 118.700 0.168 0.000 2.062 74 N HA -0.121 4.619 4.740 -0.001 0.000 0.191 74 N C 1.670 177.271 175.510 0.151 0.000 1.042 74 N CA 0.901 54.029 53.050 0.130 0.000 0.845 74 N CB -0.067 38.486 38.487 0.110 0.000 1.024 74 N HN 0.115 nan 8.380 nan 0.000 0.424 75 L N 1.006 122.308 121.223 0.132 0.000 1.997 75 L HA -0.251 4.089 4.340 -0.001 0.000 0.216 75 L C 2.350 179.359 176.870 0.232 0.000 1.074 75 L CA 1.261 56.197 54.840 0.159 0.000 0.763 75 L CB -0.553 41.511 42.059 0.010 0.000 0.890 75 L HN 0.261 nan 8.230 nan 0.000 0.434 76 L N -1.087 120.219 121.223 0.138 0.000 2.017 76 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 76 L C 2.629 179.573 176.870 0.123 0.000 1.073 76 L CA 1.674 56.587 54.840 0.122 0.000 0.745 76 L CB -0.379 41.729 42.059 0.082 0.000 0.894 76 L HN 0.274 nan 8.230 nan 0.000 0.432 77 T N -0.791 113.834 114.554 0.119 0.000 2.759 77 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 77 T C 1.651 176.401 174.700 0.083 0.000 1.042 77 T CA 1.534 63.686 62.100 0.086 0.000 1.140 77 T CB -0.112 68.803 68.868 0.078 0.000 0.864 77 T HN 0.425 nan 8.240 nan 0.000 0.455 78 E N 0.204 120.482 120.200 0.131 0.000 2.033 78 E HA -0.063 4.286 4.350 -0.001 0.000 0.189 78 E C 2.559 179.200 176.600 0.069 0.000 0.979 78 E CA 1.243 57.706 56.400 0.105 0.000 0.802 78 E CB -0.183 29.630 29.700 0.188 0.000 0.763 78 E HN 0.380 nan 8.360 nan 0.000 0.449 79 T N 2.380 117.029 114.554 0.159 0.000 2.607 79 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 79 T C 1.738 176.461 174.700 0.040 0.000 1.049 79 T CA 0.970 63.144 62.100 0.123 0.000 1.162 79 T CB -0.259 68.732 68.868 0.205 0.000 0.863 79 T HN 0.055 nan 8.240 nan 0.000 0.424 80 I N 2.067 122.663 120.570 0.044 0.000 2.992 80 I HA -0.198 3.971 4.170 -0.001 0.000 0.277 80 I C 2.145 178.253 176.117 -0.015 0.000 1.277 80 I CA 1.151 62.456 61.300 0.008 0.000 1.429 80 I CB -1.331 36.680 38.000 0.017 0.000 1.104 80 I HN 0.482 nan 8.210 nan 0.000 0.498 81 Q N -0.336 119.456 119.800 -0.014 0.000 2.259 81 Q HA -0.011 4.329 4.340 -0.001 0.000 0.201 81 Q C 1.070 177.049 176.000 -0.035 0.000 0.938 81 Q CA 0.015 55.805 55.803 -0.023 0.000 0.872 81 Q CB -0.043 28.684 28.738 -0.017 0.000 0.971 81 Q HN 0.374 nan 8.270 nan 0.000 0.494 82 N N 2.283 120.957 118.700 -0.043 0.000 2.427 82 N HA 0.002 4.742 4.740 -0.001 0.000 0.269 82 N C -2.129 173.328 175.510 -0.088 0.000 1.235 82 N CA -1.413 51.605 53.050 -0.054 0.000 0.934 82 N CB 1.162 39.623 38.487 -0.042 0.000 1.121 82 N HN -0.122 nan 8.380 nan 0.000 0.480 83 P HA -0.117 nan 4.420 nan 0.000 0.221 83 P C 0.940 178.192 177.300 -0.079 0.000 1.145 83 P CA 0.912 63.977 63.100 -0.059 0.000 0.795 83 P CB 0.341 32.022 31.700 -0.032 0.000 0.775 84 E N -0.296 119.846 120.200 -0.097 0.000 2.077 84 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 84 E C 1.877 178.284 176.600 -0.322 0.000 0.989 84 E CA 1.211 57.541 56.400 -0.115 0.000 0.800 84 E CB -0.368 29.304 29.700 -0.046 0.000 0.746 84 E HN 0.086 nan 8.360 nan 0.000 0.452 85 A N 1.661 124.130 122.820 -0.585 0.000 1.832 85 A HA -0.172 4.147 4.320 -0.001 0.000 0.214 85 A C 2.258 179.672 177.584 -0.284 0.000 1.200 85 A CA 1.194 52.684 52.037 -0.913 0.000 0.610 85 A CB -1.025 17.546 19.000 -0.714 0.000 0.842 85 A HN 0.417 nan 8.150 nan 0.000 0.444 86 L N -0.503 120.628 121.223 -0.153 0.000 2.021 86 L HA -0.289 4.050 4.340 -0.001 0.000 0.215 86 L C 2.645 179.503 176.870 -0.020 0.000 1.074 86 L CA 2.488 57.296 54.840 -0.054 0.000 0.760 86 L CB -0.355 41.672 42.059 -0.052 0.000 0.889 86 L HN 0.514 nan 8.230 nan 0.000 0.433 87 K N -0.805 119.578 120.400 -0.028 0.000 2.026 87 K HA -0.286 4.033 4.320 -0.001 0.000 0.208 87 K C 1.955 178.581 176.600 0.043 0.000 1.048 87 K CA 2.253 58.541 56.287 0.002 0.000 0.929 87 K CB -0.480 32.025 32.500 0.009 0.000 0.713 87 K HN 0.493 nan 8.250 nan 0.000 0.439 88 W N 1.569 122.780 121.300 -0.147 0.000 2.392 88 W HA -0.139 4.520 4.660 -0.001 0.000 0.279 88 W C 1.424 177.929 176.519 -0.024 0.000 1.225 88 W CA 1.245 58.546 57.345 -0.073 0.000 1.233 88 W CB 0.068 29.464 29.460 -0.107 0.000 1.122 88 W HN 0.028 nan 8.180 nan 0.000 0.561 89 I N -0.452 120.232 120.570 0.189 0.000 2.400 89 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 89 I C 2.306 178.387 176.117 -0.059 0.000 1.109 89 I CA 0.763 62.100 61.300 0.062 0.000 1.425 89 I CB -0.903 37.189 38.000 0.154 0.000 1.094 89 I HN -0.060 nan 8.210 nan 0.000 0.425 90 L N 0.765 121.968 121.223 -0.033 0.000 2.093 90 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 90 L C 2.121 178.950 176.870 -0.069 0.000 1.085 90 L CA 1.344 56.160 54.840 -0.040 0.000 0.755 90 L CB -0.653 41.390 42.059 -0.027 0.000 0.904 90 L HN 0.318 nan 8.230 nan 0.000 0.435 91 D N 0.300 120.639 120.400 -0.102 0.000 2.218 91 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 91 D C 2.043 178.253 176.300 -0.150 0.000 0.976 91 D CA 1.217 55.145 54.000 -0.119 0.000 0.853 91 D CB 0.094 40.811 40.800 -0.139 0.000 0.939 91 D HN 0.445 nan 8.370 nan 0.000 0.481 92 R N -0.124 120.251 120.500 -0.209 0.000 2.307 92 R HA 0.186 4.525 4.340 -0.001 0.000 0.200 92 R C 2.007 178.234 176.300 -0.123 0.000 0.893 92 R CA -0.001 55.978 56.100 -0.201 0.000 1.042 92 R CB 0.423 30.526 30.300 -0.328 0.000 1.059 92 R HN -0.039 nan 8.270 nan 0.000 0.530 93 K N 1.203 121.547 120.400 -0.094 0.000 2.099 93 K HA 0.171 4.490 4.320 -0.001 0.000 0.203 93 K C 0.235 176.820 176.600 -0.024 0.000 1.047 93 K CA 0.599 56.859 56.287 -0.044 0.000 0.963 93 K CB 0.437 32.922 32.500 -0.023 0.000 0.759 93 K HN 0.016 nan 8.250 nan 0.000 0.451 94 I N 2.661 123.216 120.570 -0.026 0.000 2.287 94 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 94 I C -0.146 175.960 176.117 -0.017 0.000 1.069 94 I CA -0.499 60.796 61.300 -0.008 0.000 1.237 94 I CB 0.928 38.927 38.000 -0.001 0.000 1.418 94 I HN 0.176 nan 8.210 nan 0.000 0.481 95 T N 1.464 116.012 114.554 -0.011 0.000 2.731 95 T HA 0.594 4.943 4.350 -0.001 0.000 0.300 95 T C 0.717 175.416 174.700 -0.001 0.000 1.283 95 T CA -0.069 62.023 62.100 -0.013 0.000 1.005 95 T CB 1.739 70.592 68.868 -0.026 0.000 1.420 95 T HN 0.338 nan 8.240 nan 0.000 0.503 96 A N 0.659 123.478 122.820 -0.001 0.000 1.873 96 A HA 0.001 4.321 4.320 -0.001 0.000 0.215 96 A C 1.856 179.447 177.584 0.011 0.000 1.186 96 A CA 1.920 53.961 52.037 0.006 0.000 0.616 96 A CB -1.257 17.745 19.000 0.004 0.000 0.823 96 A HN 0.921 nan 8.150 nan 0.000 0.442 97 D N -0.222 120.182 120.400 0.006 0.000 2.218 97 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 97 D C 2.168 178.478 176.300 0.016 0.000 0.976 97 D CA 1.655 55.660 54.000 0.009 0.000 0.853 97 D CB -0.061 40.740 40.800 0.002 0.000 0.939 97 D HN 0.568 nan 8.370 nan 0.000 0.481 98 S N -0.219 115.490 115.700 0.015 0.000 2.421 98 S HA -0.021 4.448 4.470 -0.001 0.000 0.224 98 S C 1.901 176.523 174.600 0.037 0.000 1.035 98 S CA 0.489 58.702 58.200 0.023 0.000 0.953 98 S CB 0.300 63.508 63.200 0.013 0.000 0.810 98 S HN 0.055 nan 8.310 nan 0.000 0.497 99 V N 0.142 120.076 119.914 0.034 0.000 3.090 99 V HA 0.511 4.631 4.120 -0.001 0.000 0.237 99 V C 1.212 177.331 176.094 0.041 0.000 1.209 99 V CA 0.543 62.869 62.300 0.042 0.000 1.209 99 V CB -0.277 31.568 31.823 0.036 0.000 0.971 99 V HN 0.859 nan 8.190 nan 0.000 0.477 100 G N 0.731 109.550 108.800 0.032 0.000 2.612 100 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.686 100 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.686 100 G C -0.113 174.799 174.900 0.021 0.000 1.274 100 G CA -0.263 44.856 45.100 0.031 0.000 0.849 100 G HN 0.640 nan 8.290 nan 0.000 0.595 101 L N -1.076 120.158 121.223 0.018 0.000 2.554 101 L HA 0.478 4.818 4.340 -0.001 0.000 0.226 101 L C 2.411 179.284 176.870 0.005 0.000 1.137 101 L CA 1.738 56.584 54.840 0.010 0.000 0.863 101 L CB -0.427 41.637 42.059 0.008 0.000 0.985 101 L HN 0.941 nan 8.230 nan 0.000 0.451 102 G N 0.455 109.257 108.800 0.004 0.000 2.484 102 G HA2 0.039 3.998 3.960 -0.001 0.000 0.218 102 G HA3 0.039 3.998 3.960 -0.001 0.000 0.218 102 G C 1.332 176.224 174.900 -0.013 0.000 1.130 102 G CA 1.059 46.152 45.100 -0.011 0.000 0.784 102 G HN 0.448 nan 8.290 nan 0.000 0.543 103 L N -0.579 120.643 121.223 -0.001 0.000 2.885 103 L HA 0.121 4.460 4.340 -0.001 0.000 0.251 103 L C 2.835 179.715 176.870 0.016 0.000 1.071 103 L CA 0.859 55.700 54.840 0.002 0.000 0.956 103 L CB -0.474 41.588 42.059 0.005 0.000 1.483 103 L HN 0.140 nan 8.230 nan 0.000 0.525 104 T N -0.551 114.013 114.554 0.017 0.000 2.531 104 T HA -0.297 4.053 4.350 -0.001 0.000 0.261 104 T C 1.934 176.649 174.700 0.025 0.000 1.141 104 T CA 2.245 64.357 62.100 0.020 0.000 1.176 104 T CB -1.126 67.748 68.868 0.011 0.000 0.863 104 T HN 0.362 nan 8.240 nan 0.000 0.424 105 S N 2.184 117.895 115.700 0.018 0.000 2.380 105 S HA -0.226 4.243 4.470 -0.001 0.000 0.217 105 S C 1.975 176.597 174.600 0.037 0.000 1.036 105 S CA 1.540 59.752 58.200 0.021 0.000 1.050 105 S CB -0.996 62.212 63.200 0.013 0.000 1.016 105 S HN 0.776 nan 8.310 nan 0.000 0.419 106 E N 1.003 121.220 120.200 0.028 0.000 2.172 106 E HA -0.261 4.089 4.350 -0.001 0.000 0.213 106 E C 2.019 178.670 176.600 0.085 0.000 1.051 106 E CA 1.677 58.098 56.400 0.035 0.000 0.860 106 E CB -0.292 29.407 29.700 -0.002 0.000 0.755 106 E HN 0.425 nan 8.360 nan 0.000 0.462 107 L N 1.033 122.306 121.223 0.082 0.000 2.005 107 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 107 L C 2.581 179.554 176.870 0.172 0.000 1.072 107 L CA 2.419 57.346 54.840 0.145 0.000 0.744 107 L CB -0.988 41.130 42.059 0.099 0.000 0.895 107 L HN 0.255 nan 8.230 nan 0.000 0.433 108 R N -0.529 120.024 120.500 0.088 0.000 2.066 108 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 108 R C 2.469 178.790 176.300 0.036 0.000 1.131 108 R CA 1.608 57.733 56.100 0.042 0.000 0.955 108 R CB -0.365 29.946 30.300 0.017 0.000 0.851 108 R HN 0.432 nan 8.270 nan 0.000 0.432 109 S N 0.219 115.953 115.700 0.058 0.000 2.368 109 S HA -0.229 4.240 4.470 -0.001 0.000 0.226 109 S C 1.513 176.172 174.600 0.098 0.000 1.044 109 S CA 1.713 59.949 58.200 0.060 0.000 1.062 109 S CB -0.538 62.701 63.200 0.065 0.000 0.931 109 S HN 0.614 nan 8.310 nan 0.000 0.440 110 W N 1.764 123.038 121.300 -0.044 0.000 2.322 110 W HA -0.103 4.557 4.660 -0.001 0.000 0.326 110 W C 2.014 178.497 176.519 -0.059 0.000 1.224 110 W CA 1.691 59.001 57.345 -0.059 0.000 1.257 110 W CB -1.178 28.232 29.460 -0.085 0.000 1.174 110 W HN 0.331 nan 8.180 nan 0.000 0.460 111 L N 0.562 121.631 121.223 -0.256 0.000 2.040 111 L HA -0.364 3.975 4.340 -0.001 0.000 0.228 111 L C 2.352 178.985 176.870 -0.396 0.000 1.092 111 L CA 2.424 56.955 54.840 -0.516 0.000 0.805 111 L CB -1.114 40.820 42.059 -0.209 0.000 0.905 111 L HN 0.148 nan 8.230 nan 0.000 0.443 112 E N -0.805 119.276 120.200 -0.199 0.000 2.463 112 E HA -0.150 4.199 4.350 -0.001 0.000 0.201 112 E C 1.868 178.387 176.600 -0.135 0.000 1.045 112 E CA 1.017 57.336 56.400 -0.136 0.000 0.872 112 E CB -0.096 29.561 29.700 -0.071 0.000 0.797 112 E HN 0.584 nan 8.360 nan 0.000 0.538 113 S N -0.120 115.469 115.700 -0.184 0.000 2.535 113 S HA 0.098 4.568 4.470 -0.001 0.000 0.214 113 S C 0.721 175.227 174.600 -0.157 0.000 0.980 113 S CA -0.379 57.748 58.200 -0.121 0.000 0.907 113 S CB 0.005 63.177 63.200 -0.046 0.000 0.790 113 S HN 0.009 nan 8.310 nan 0.000 0.510 114 L N 2.400 123.458 121.223 -0.276 0.000 2.436 114 L HA 0.332 4.671 4.340 -0.001 0.000 0.265 114 L C 0.674 177.472 176.870 -0.119 0.000 1.168 114 L CA -0.507 54.196 54.840 -0.228 0.000 0.815 114 L CB 0.466 42.309 42.059 -0.360 0.000 1.109 114 L HN 0.216 nan 8.230 nan 0.000 0.462 115 E N 2.319 122.480 120.200 -0.066 0.000 2.415 115 E HA -0.011 4.338 4.350 -0.001 0.000 0.262 115 E C -1.691 174.883 176.600 -0.042 0.000 1.038 115 E CA -1.244 55.131 56.400 -0.040 0.000 0.921 115 E CB 0.464 30.152 29.700 -0.019 0.000 0.950 115 E HN 0.371 nan 8.360 nan 0.000 0.438 116 P HA -0.196 nan 4.420 nan 0.000 0.212 116 P C 1.426 178.719 177.300 -0.012 0.000 1.178 116 P CA 1.057 64.143 63.100 -0.023 0.000 0.915 116 P CB 0.087 31.780 31.700 -0.013 0.000 0.788 117 R N 0.245 120.739 120.500 -0.010 0.000 2.136 117 R HA -0.228 4.111 4.340 -0.001 0.000 0.242 117 R C 2.140 178.425 176.300 -0.026 0.000 1.131 117 R CA 2.178 58.270 56.100 -0.013 0.000 0.937 117 R CB -0.918 29.367 30.300 -0.025 0.000 0.863 117 R HN 0.109 nan 8.270 nan 0.000 0.435 118 K N 0.460 120.845 120.400 -0.026 0.000 2.281 118 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 118 K C 2.022 178.647 176.600 0.041 0.000 1.046 118 K CA 0.701 56.980 56.287 -0.014 0.000 0.938 118 K CB -0.163 32.356 32.500 0.032 0.000 0.737 118 K HN 0.196 nan 8.250 nan 0.000 0.458 119 L N -0.533 120.695 121.223 0.008 0.000 2.156 119 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 119 L C 1.996 178.894 176.870 0.047 0.000 1.095 119 L CA 1.182 56.023 54.840 0.002 0.000 0.770 119 L CB -0.236 41.789 42.059 -0.057 0.000 0.914 119 L HN 0.228 nan 8.230 nan 0.000 0.439 120 A N -0.729 122.116 122.820 0.042 0.000 1.935 120 A HA -0.142 4.178 4.320 -0.001 0.000 0.214 120 A C 1.924 179.570 177.584 0.105 0.000 1.178 120 A CA 0.679 52.766 52.037 0.083 0.000 0.640 120 A CB -0.238 18.827 19.000 0.108 0.000 0.825 120 A HN 0.411 nan 8.150 nan 0.000 0.447 121 E N -0.800 119.396 120.200 -0.007 0.000 2.045 121 E HA -0.285 4.064 4.350 -0.001 0.000 0.212 121 E C 1.740 178.278 176.600 -0.104 0.000 1.039 121 E CA 2.166 58.478 56.400 -0.147 0.000 0.860 121 E CB -0.421 29.086 29.700 -0.322 0.000 0.776 121 E HN 0.726 nan 8.360 nan 0.000 0.467 122 Y N 0.485 120.784 120.300 -0.001 0.000 2.256 122 Y HA -0.187 4.363 4.550 -0.001 0.000 0.288 122 Y C 2.196 178.103 175.900 0.011 0.000 1.155 122 Y CA 0.936 59.046 58.100 0.015 0.000 1.203 122 Y CB -0.245 38.217 38.460 0.002 0.000 0.980 122 Y HN 0.115 nan 8.280 nan 0.000 0.530 123 L N -0.739 120.570 121.223 0.142 0.000 2.141 123 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 123 L C 1.928 178.834 176.870 0.059 0.000 1.094 123 L CA 1.326 56.219 54.840 0.088 0.000 0.763 123 L CB -0.375 41.726 42.059 0.069 0.000 0.908 123 L HN 0.310 nan 8.230 nan 0.000 0.437 124 I N -1.316 119.296 120.570 0.070 0.000 2.731 124 I HA -0.016 4.153 4.170 -0.001 0.000 0.260 124 I C 2.137 178.252 176.117 -0.003 0.000 1.138 124 I CA 0.995 62.319 61.300 0.039 0.000 1.461 124 I CB -0.410 37.646 38.000 0.094 0.000 1.128 124 I HN 0.180 nan 8.210 nan 0.000 0.438 125 G N 0.577 109.376 108.800 -0.002 0.000 3.088 125 G HA2 0.444 4.404 3.960 -0.001 0.000 0.217 125 G HA3 0.444 4.404 3.960 -0.001 0.000 0.217 125 G C 0.813 175.657 174.900 -0.093 0.000 1.159 125 G CA 0.426 45.485 45.100 -0.069 0.000 0.760 125 G HN 0.537 nan 8.290 nan 0.000 0.550 126 G N -1.213 107.566 108.800 -0.035 0.000 2.760 126 G HA2 0.092 4.051 3.960 -0.001 0.000 0.246 126 G HA3 0.092 4.051 3.960 -0.001 0.000 0.246 126 G C -0.848 174.151 174.900 0.166 0.000 1.359 126 G CA -0.342 44.725 45.100 -0.054 0.000 0.861 126 G HN 1.038 nan 8.290 nan 0.000 0.541 127 V N 0.080 120.087 119.914 0.155 0.000 2.653 127 V HA 0.700 4.819 4.120 -0.001 0.000 0.298 127 V C 0.600 176.845 176.094 0.252 0.000 1.097 127 V CA -0.004 62.455 62.300 0.265 0.000 0.908 127 V CB 1.019 32.985 31.823 0.238 0.000 1.024 127 V HN 2.274 nan 8.190 nan 0.000 0.435 128 A N 3.228 126.213 122.820 0.274 0.000 2.264 128 A HA 0.881 5.201 4.320 -0.001 0.000 0.304 128 A C 1.518 179.138 177.584 0.061 0.000 1.100 128 A CA 0.278 52.468 52.037 0.255 0.000 0.839 128 A CB 1.077 20.227 19.000 0.249 0.000 1.121 128 A HN 1.561 nan 8.150 nan 0.000 0.496 129 A N 0.355 123.186 122.820 0.019 0.000 1.903 129 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 129 A C 1.644 179.165 177.584 -0.105 0.000 1.191 129 A CA 2.393 54.391 52.037 -0.066 0.000 0.638 129 A CB -1.115 17.848 19.000 -0.061 0.000 0.823 129 A HN 0.903 nan 8.150 nan 0.000 0.451 130 D N 0.135 120.502 120.400 -0.055 0.000 2.600 130 D HA -0.243 4.397 4.640 -0.001 0.000 0.194 130 D C 1.130 177.359 176.300 -0.117 0.000 1.040 130 D CA 2.115 56.083 54.000 -0.052 0.000 0.871 130 D CB -0.517 40.290 40.800 0.013 0.000 0.973 130 D HN 0.592 nan 8.370 nan 0.000 0.470 131 D N 0.253 120.564 120.400 -0.148 0.000 2.347 131 D HA 0.016 4.655 4.640 -0.001 0.000 0.215 131 D C 0.980 176.849 176.300 -0.719 0.000 0.976 131 D CA 0.146 53.985 54.000 -0.269 0.000 0.884 131 D CB 0.117 40.843 40.800 -0.124 0.000 0.915 131 D HN 0.282 nan 8.370 nan 0.000 0.526 132 L N 2.224 123.034 121.223 -0.689 0.000 2.418 132 L HA 0.267 4.607 4.340 -0.001 0.000 0.265 132 L C -1.863 174.696 176.870 -0.517 0.000 1.143 132 L CA -1.861 52.472 54.840 -0.845 0.000 0.809 132 L CB 0.043 41.778 42.059 -0.540 0.000 1.124 132 L HN -0.201 nan 8.230 nan 0.000 0.456 133 P HA 0.065 nan 4.420 nan 0.000 0.269 133 P C -0.706 176.486 177.300 -0.179 0.000 1.215 133 P CA -0.480 62.464 63.100 -0.259 0.000 0.780 133 P CB 0.583 32.168 31.700 -0.193 0.000 0.898 134 A N 2.155 124.901 122.820 -0.123 0.000 2.566 134 A HA 0.370 4.689 4.320 -0.001 0.000 0.245 134 A C 0.647 178.177 177.584 -0.089 0.000 1.056 134 A CA 0.709 52.688 52.037 -0.097 0.000 0.757 134 A CB -0.957 18.002 19.000 -0.069 0.000 0.979 134 A HN 0.671 nan 8.150 nan 0.000 0.508 135 S N 1.348 116.993 115.700 -0.091 0.000 2.543 135 S HA 0.389 4.858 4.470 -0.001 0.000 0.273 135 S C 0.327 174.878 174.600 -0.082 0.000 1.152 135 S CA -0.124 58.027 58.200 -0.082 0.000 0.910 135 S CB 1.156 64.301 63.200 -0.091 0.000 1.105 135 S HN 0.693 nan 8.310 nan 0.000 0.465 136 E N 2.761 122.919 120.200 -0.070 0.000 2.095 136 E HA -0.171 4.178 4.350 -0.001 0.000 0.212 136 E C 2.004 178.546 176.600 -0.096 0.000 1.044 136 E CA 2.560 58.914 56.400 -0.075 0.000 0.857 136 E CB -0.763 28.901 29.700 -0.061 0.000 0.764 136 E HN 0.866 nan 8.360 nan 0.000 0.462 137 G N 0.139 108.885 108.800 -0.089 0.000 2.480 137 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 137 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 137 G C 1.633 176.455 174.900 -0.130 0.000 1.200 137 G CA 1.246 46.286 45.100 -0.100 0.000 0.782 137 G HN 0.435 nan 8.290 nan 0.000 0.554 138 A N 0.797 123.545 122.820 -0.120 0.000 2.019 138 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 138 A C 2.268 179.767 177.584 -0.141 0.000 1.164 138 A CA 1.789 53.749 52.037 -0.128 0.000 0.644 138 A CB -0.384 18.535 19.000 -0.135 0.000 0.805 138 A HN 0.370 nan 8.150 nan 0.000 0.449 139 N N 0.303 118.920 118.700 -0.138 0.000 2.142 139 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 139 N C 1.676 177.066 175.510 -0.200 0.000 1.023 139 N CA 1.435 54.404 53.050 -0.134 0.000 0.852 139 N CB -0.436 37.986 38.487 -0.107 0.000 0.998 139 N HN 0.557 nan 8.380 nan 0.000 0.424 140 I N 1.292 121.693 120.570 -0.282 0.000 2.185 140 I HA -0.305 3.865 4.170 -0.001 0.000 0.246 140 I C 2.205 177.891 176.117 -0.718 0.000 1.088 140 I CA 1.158 62.144 61.300 -0.523 0.000 1.347 140 I CB -0.215 37.438 38.000 -0.579 0.000 1.041 140 I HN 0.117 nan 8.210 nan 0.000 0.415 141 L N -0.024 120.925 121.223 -0.456 0.000 2.072 141 L HA -0.180 4.159 4.340 -0.001 0.000 0.205 141 L C 2.678 179.481 176.870 -0.112 0.000 1.079 141 L CA 1.155 55.831 54.840 -0.273 0.000 0.752 141 L CB -0.480 41.504 42.059 -0.125 0.000 0.906 141 L HN 0.174 nan 8.230 nan 0.000 0.436 142 K N 0.145 120.482 120.400 -0.104 0.000 2.044 142 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 142 K C 2.034 178.649 176.600 0.026 0.000 1.049 142 K CA 2.053 58.318 56.287 -0.038 0.000 0.927 142 K CB -0.261 32.213 32.500 -0.044 0.000 0.713 142 K HN 0.381 nan 8.250 nan 0.000 0.443 143 M N -0.852 118.744 119.600 -0.008 0.000 2.506 143 M HA -0.062 4.417 4.480 -0.001 0.000 0.260 143 M C 1.129 177.547 176.300 0.197 0.000 1.104 143 M CA 1.121 56.488 55.300 0.110 0.000 1.112 143 M CB 0.023 32.562 32.600 -0.103 0.000 1.401 143 M HN -0.084 nan 8.290 nan 0.000 0.473 144 Y N 1.334 121.614 120.300 -0.033 0.000 2.176 144 Y HA -0.007 4.542 4.550 -0.001 0.000 0.291 144 Y C 2.705 178.560 175.900 -0.076 0.000 1.122 144 Y CA 1.445 59.473 58.100 -0.121 0.000 1.128 144 Y CB -1.327 37.053 38.460 -0.134 0.000 1.005 144 Y HN 0.387 nan 8.280 nan 0.000 0.509 145 R N 0.996 121.594 120.500 0.164 0.000 2.205 145 R HA -0.324 4.015 4.340 -0.001 0.000 0.221 145 R C 2.189 178.535 176.300 0.078 0.000 1.101 145 R CA 2.418 58.576 56.100 0.096 0.000 0.869 145 R CB -0.787 29.530 30.300 0.029 0.000 0.815 145 R HN 0.331 nan 8.270 nan 0.000 0.434 146 E N -0.915 119.326 120.200 0.069 0.000 2.136 146 E HA -0.283 4.066 4.350 -0.001 0.000 0.208 146 E C 1.915 178.487 176.600 -0.046 0.000 1.035 146 E CA 2.319 58.716 56.400 -0.006 0.000 0.838 146 E CB -0.366 29.314 29.700 -0.032 0.000 0.748 146 E HN 0.623 nan 8.360 nan 0.000 0.459 147 Y N -0.784 119.507 120.300 -0.015 0.000 2.314 147 Y HA 0.145 4.694 4.550 -0.001 0.000 0.294 147 Y C 1.855 177.729 175.900 -0.043 0.000 1.119 147 Y CA 0.830 58.916 58.100 -0.023 0.000 1.179 147 Y CB 0.332 38.783 38.460 -0.015 0.000 1.025 147 Y HN 0.063 nan 8.280 nan 0.000 0.541 148 L N -1.832 119.433 121.223 0.070 0.000 2.766 148 L HA 0.322 4.662 4.340 -0.001 0.000 0.242 148 L C 1.148 178.066 176.870 0.080 0.000 1.136 148 L CA 0.430 55.252 54.840 -0.030 0.000 0.933 148 L CB 0.448 42.304 42.059 -0.339 0.000 1.241 148 L HN 0.287 nan 8.230 nan 0.000 0.522 149 G N 0.216 109.072 108.800 0.093 0.000 2.198 149 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.257 149 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.257 149 G C -0.041 174.999 174.900 0.235 0.000 1.042 149 G CA 0.050 45.223 45.100 0.122 0.000 0.791 149 G HN 0.346 nan 8.290 nan 0.000 0.502 150 H N 0.165 119.239 119.070 0.007 0.000 2.490 150 H HA 0.722 5.278 4.556 -0.001 0.000 0.354 150 H C 0.996 176.297 175.328 -0.045 0.000 1.365 150 H CA -0.291 55.755 56.048 -0.003 0.000 1.413 150 H CB 1.014 30.798 29.762 0.036 0.000 1.631 150 H HN 0.454 nan 8.280 nan 0.000 0.607 151 S N -0.588 115.139 115.700 0.046 0.000 2.541 151 S HA 0.204 4.673 4.470 -0.001 0.000 0.283 151 S C 0.520 175.044 174.600 -0.128 0.000 1.196 151 S CA -0.297 57.810 58.200 -0.155 0.000 1.062 151 S CB 0.881 63.971 63.200 -0.183 0.000 1.009 151 S HN 0.553 nan 8.310 nan 0.000 0.502 152 S N 2.067 117.583 115.700 -0.306 0.000 2.593 152 S HA 0.207 4.676 4.470 -0.001 0.000 0.217 152 S C -0.092 174.531 174.600 0.039 0.000 0.966 152 S CA -0.329 57.798 58.200 -0.121 0.000 0.914 152 S CB -0.580 62.545 63.200 -0.124 0.000 0.776 152 S HN 0.659 nan 8.310 nan 0.000 0.523 153 F N 3.082 123.065 119.950 0.055 0.000 2.502 153 F HA 0.216 4.743 4.527 -0.001 0.000 0.361 153 F C 1.385 177.215 175.800 0.050 0.000 1.157 153 F CA -1.554 56.476 58.000 0.050 0.000 1.096 153 F CB -0.714 38.314 39.000 0.046 0.000 1.141 153 F HN 0.080 nan 8.300 nan 0.000 0.579 154 L N 2.516 123.888 121.223 0.249 0.000 1.961 154 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 154 L C 0.880 177.825 176.870 0.126 0.000 1.075 154 L CA 1.262 56.190 54.840 0.146 0.000 0.749 154 L CB -0.413 41.712 42.059 0.110 0.000 0.890 154 L HN 0.276 nan 8.230 nan 0.000 0.433 155 L N 0.700 121.988 121.223 0.108 0.000 2.317 155 L HA 0.376 4.715 4.340 -0.001 0.000 0.281 155 L C -2.431 174.422 176.870 -0.027 0.000 1.024 155 L CA -1.807 53.065 54.840 0.053 0.000 0.810 155 L CB 1.478 43.571 42.059 0.057 0.000 1.240 155 L HN -0.033 nan 8.230 nan 0.000 0.427 156 P HA 0.371 nan 4.420 nan 0.000 0.298 156 P C -2.740 174.397 177.300 -0.272 0.000 1.314 156 P CA -2.352 60.607 63.100 -0.235 0.000 0.854 156 P CB 1.081 32.742 31.700 -0.065 0.000 1.019 157 P HA 0.179 nan 4.420 nan 0.000 0.272 157 P C -0.634 176.533 177.300 -0.221 0.000 1.230 157 P CA 0.064 62.967 63.100 -0.329 0.000 0.788 157 P CB 0.707 32.152 31.700 -0.426 0.000 0.949 158 L N 2.850 123.959 121.223 -0.189 0.000 2.529 158 L HA 0.277 4.617 4.340 -0.001 0.000 0.246 158 L C -1.536 175.203 176.870 -0.220 0.000 1.394 158 L CA -1.413 53.345 54.840 -0.137 0.000 0.906 158 L CB 1.617 43.636 42.059 -0.067 0.000 1.170 158 L HN 0.199 nan 8.230 nan 0.000 0.501 159 P HA -0.080 nan 4.420 nan 0.000 0.228 159 P C 0.507 177.554 177.300 -0.423 0.000 1.151 159 P CA 1.055 63.579 63.100 -0.960 0.000 0.770 159 P CB 0.371 31.336 31.700 -1.225 0.000 0.786 160 N N -0.718 117.952 118.700 -0.048 0.000 2.356 160 N HA -0.037 4.702 4.740 -0.001 0.000 0.178 160 N C 1.738 177.308 175.510 0.100 0.000 1.075 160 N CA 1.220 54.386 53.050 0.193 0.000 0.889 160 N CB -0.511 38.170 38.487 0.324 0.000 0.999 160 N HN 0.233 nan 8.380 nan 0.000 0.464 161 T N -0.026 114.544 114.554 0.027 0.000 2.624 161 T HA -0.358 3.992 4.350 -0.001 0.000 0.266 161 T C 1.752 176.446 174.700 -0.009 0.000 1.050 161 T CA 1.666 63.769 62.100 0.004 0.000 1.163 161 T CB -0.757 68.069 68.868 -0.070 0.000 0.861 161 T HN 0.204 nan 8.240 nan 0.000 0.443 162 Q N 0.160 119.908 119.800 -0.086 0.000 2.274 162 Q HA -0.226 4.113 4.340 -0.001 0.000 0.220 162 Q C 0.192 176.130 176.000 -0.103 0.000 1.043 162 Q CA 2.001 57.681 55.803 -0.205 0.000 0.964 162 Q CB -0.420 28.042 28.738 -0.460 0.000 1.051 162 Q HN 0.715 nan 8.270 nan 0.000 0.425 163 F N 0.118 120.179 119.950 0.186 0.000 2.753 163 F HA 0.139 4.665 4.527 -0.001 0.000 0.314 163 F C 1.443 177.331 175.800 0.147 0.000 1.215 163 F CA 0.376 58.478 58.000 0.171 0.000 1.243 163 F CB -0.150 38.956 39.000 0.177 0.000 1.400 163 F HN 0.030 nan 8.300 nan 0.000 0.548 164 T N -2.948 111.769 114.554 0.270 0.000 2.946 164 T HA -0.277 4.072 4.350 -0.001 0.000 0.271 164 T C 2.261 177.081 174.700 0.199 0.000 1.104 164 T CA 1.389 63.605 62.100 0.193 0.000 1.114 164 T CB -0.198 68.764 68.868 0.157 0.000 0.867 164 T HN 0.391 nan 8.240 nan 0.000 0.513 165 R N 2.541 123.171 120.500 0.217 0.000 2.115 165 R HA -0.162 4.177 4.340 -0.001 0.000 0.239 165 R C 1.779 178.177 176.300 0.164 0.000 1.133 165 R CA 2.508 58.706 56.100 0.163 0.000 0.935 165 R CB -0.570 29.811 30.300 0.134 0.000 0.853 165 R HN 0.651 nan 8.270 nan 0.000 0.433 166 D N -1.586 118.935 120.400 0.202 0.000 2.349 166 D HA -0.001 4.638 4.640 -0.001 0.000 0.214 166 D C 0.697 177.082 176.300 0.142 0.000 1.063 166 D CA 0.385 54.479 54.000 0.157 0.000 0.847 166 D CB 0.480 41.423 40.800 0.240 0.000 0.933 166 D HN 0.266 nan 8.370 nan 0.000 0.513 167 T N 0.674 115.317 114.554 0.148 0.000 3.088 167 T HA 0.009 4.358 4.350 -0.001 0.000 0.259 167 T C 0.836 175.572 174.700 0.060 0.000 1.122 167 T CA 0.861 63.023 62.100 0.102 0.000 1.095 167 T CB 0.207 69.128 68.868 0.090 0.000 0.930 167 T HN 0.422 nan 8.240 nan 0.000 0.508 168 T N -0.539 114.065 114.554 0.084 0.000 3.486 168 T HA 0.414 4.764 4.350 -0.001 0.000 0.375 168 T C -0.754 174.001 174.700 0.091 0.000 1.459 168 T CA -1.270 60.869 62.100 0.064 0.000 1.151 168 T CB -0.020 68.894 68.868 0.077 0.000 1.336 168 T HN 0.153 nan 8.240 nan 0.000 0.477 169 C N 1.584 120.896 119.300 0.019 0.000 2.366 169 C HA 0.839 5.299 4.460 -0.001 0.000 0.345 169 C C -0.529 174.418 174.990 -0.072 0.000 1.209 169 C CA -0.969 58.080 59.018 0.052 0.000 2.050 169 C CB -0.274 27.497 27.740 0.050 0.000 2.359 169 C HN 0.910 nan 8.230 nan 0.000 0.527 170 W N 1.926 123.258 121.300 0.054 0.000 2.296 170 W HA 0.633 5.293 4.660 -0.001 0.000 0.316 170 W C -0.329 176.185 176.519 -0.010 0.000 1.022 170 W CA -0.712 56.658 57.345 0.041 0.000 1.324 170 W CB 0.574 30.024 29.460 -0.016 0.000 1.227 170 W HN 0.453 nan 8.180 nan 0.000 0.409 171 I N 6.046 126.747 120.570 0.218 0.000 2.337 171 I HA 0.240 4.409 4.170 -0.001 0.000 0.285 171 I C 0.021 176.203 176.117 0.110 0.000 1.041 171 I CA -0.888 60.386 61.300 -0.044 0.000 1.199 171 I CB -0.392 37.536 38.000 -0.120 0.000 1.370 171 I HN 0.605 nan 8.210 nan 0.000 0.470 172 Y N 4.263 124.618 120.300 0.091 0.000 2.864 172 Y HA -0.363 4.186 4.550 -0.001 0.000 0.468 172 Y C 2.008 178.035 175.900 0.211 0.000 1.175 172 Y CA 1.172 59.267 58.100 -0.010 0.000 2.601 172 Y CB -1.309 37.204 38.460 0.088 0.000 1.207 172 Y HN 0.630 nan 8.280 nan 0.000 0.627 173 G N 1.173 110.371 108.800 0.663 0.000 3.424 173 G HA2 0.466 4.426 3.960 -0.001 0.000 0.263 173 G HA3 0.466 4.426 3.960 -0.001 0.000 0.263 173 G C 0.122 175.330 174.900 0.513 0.000 1.310 173 G CA 0.760 46.202 45.100 0.570 0.000 1.089 173 G HN 0.983 nan 8.290 nan 0.000 0.534 174 G N -1.804 107.358 108.800 0.604 0.000 2.559 174 G HA2 0.507 4.466 3.960 -0.001 0.000 0.291 174 G HA3 0.507 4.466 3.960 -0.001 0.000 0.291 174 G C -1.887 172.979 174.900 -0.056 0.000 1.424 174 G CA -0.380 44.692 45.100 -0.046 0.000 0.786 174 G HN 0.539 nan 8.290 nan 0.000 0.485 175 V N -0.061 119.467 119.914 -0.644 0.000 2.864 175 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 175 V C 0.070 175.961 176.094 -0.338 0.000 1.073 175 V CA -0.058 61.723 62.300 -0.865 0.000 0.956 175 V CB 2.257 32.860 31.823 -2.033 0.000 1.023 175 V HN 1.331 nan 8.190 nan 0.000 0.435 176 T N 4.591 119.055 114.554 -0.150 0.000 2.795 176 T HA 0.596 4.946 4.350 -0.001 0.000 0.282 176 T C -0.372 174.305 174.700 -0.038 0.000 0.980 176 T CA -0.602 61.506 62.100 0.014 0.000 1.012 176 T CB 0.993 69.941 68.868 0.133 0.000 0.936 176 T HN 0.559 nan 8.240 nan 0.000 0.457 177 L N 3.548 124.746 121.223 -0.041 0.000 2.312 177 L HA 0.313 4.652 4.340 -0.001 0.000 0.287 177 L C 0.095 176.919 176.870 -0.077 0.000 1.091 177 L CA -0.845 53.966 54.840 -0.049 0.000 0.846 177 L CB -0.292 41.740 42.059 -0.045 0.000 1.219 177 L HN 0.602 nan 8.230 nan 0.000 0.439 178 N N 5.085 123.764 118.700 -0.035 0.000 2.497 178 N HA 0.198 4.938 4.740 -0.001 0.000 0.268 178 N C -2.391 173.070 175.510 -0.081 0.000 1.171 178 N CA -1.490 51.545 53.050 -0.024 0.000 0.948 178 N CB 0.705 39.206 38.487 0.023 0.000 1.069 178 N HN 0.269 nan 8.380 nan 0.000 0.460 179 P HA 0.193 nan 4.420 nan 0.000 0.283 179 P C -0.131 177.150 177.300 -0.033 0.000 1.412 179 P CA -0.405 62.579 63.100 -0.193 0.000 0.912 179 P CB 0.394 31.840 31.700 -0.424 0.000 1.132 180 M N 2.924 122.535 119.600 0.018 0.000 2.250 180 M HA 0.004 4.484 4.480 -0.001 0.000 0.325 180 M C 1.369 177.728 176.300 0.098 0.000 1.084 180 M CA 0.009 55.365 55.300 0.094 0.000 1.161 180 M CB -0.295 32.380 32.600 0.125 0.000 1.481 180 M HN 0.358 nan 8.290 nan 0.000 0.449 181 Y N 1.837 122.129 120.300 -0.013 0.000 2.060 181 Y HA -0.136 4.414 4.550 -0.001 0.000 0.276 181 Y C 0.103 175.855 175.900 -0.246 0.000 1.127 181 Y CA 1.493 59.475 58.100 -0.197 0.000 1.104 181 Y CB -0.256 38.012 38.460 -0.321 0.000 0.983 181 Y HN 0.587 nan 8.280 nan 0.000 0.483 182 W N 2.207 123.508 121.300 0.001 0.000 2.304 182 W HA 0.258 4.917 4.660 -0.001 0.000 0.313 182 W C -1.471 175.014 176.519 -0.055 0.000 1.323 182 W CA -1.975 55.319 57.345 -0.086 0.000 1.223 182 W CB 0.074 29.554 29.460 0.034 0.000 1.237 182 W HN 0.081 nan 8.180 nan 0.000 0.535 183 P HA -0.214 nan 4.420 nan 0.000 0.231 183 P C 1.039 178.408 177.300 0.116 0.000 1.154 183 P CA 1.496 64.644 63.100 0.080 0.000 0.762 183 P CB 0.075 31.811 31.700 0.059 0.000 0.790 184 A N -0.698 122.231 122.820 0.181 0.000 2.030 184 A HA 0.037 4.356 4.320 -0.001 0.000 0.215 184 A C 2.102 179.756 177.584 0.117 0.000 1.164 184 A CA 0.702 52.819 52.037 0.133 0.000 0.697 184 A CB -0.212 18.865 19.000 0.128 0.000 0.827 184 A HN 0.082 nan 8.150 nan 0.000 0.457 185 R N -1.099 119.493 120.500 0.154 0.000 2.404 185 R HA 0.175 4.515 4.340 -0.001 0.000 0.237 185 R C 1.745 178.106 176.300 0.102 0.000 0.907 185 R CA -0.266 55.919 56.100 0.141 0.000 1.063 185 R CB 0.116 30.542 30.300 0.210 0.000 1.134 185 R HN 0.342 nan 8.270 nan 0.000 0.529 186 R N 1.096 121.647 120.500 0.084 0.000 2.096 186 R HA -0.152 4.188 4.340 -0.001 0.000 0.240 186 R C 1.708 178.033 176.300 0.042 0.000 1.139 186 R CA 1.112 57.244 56.100 0.053 0.000 0.952 186 R CB -0.323 30.002 30.300 0.042 0.000 0.854 186 R HN 0.268 nan 8.270 nan 0.000 0.436 187 Q N 0.760 120.583 119.800 0.039 0.000 2.344 187 Q HA -0.206 4.133 4.340 -0.001 0.000 0.212 187 Q C 1.695 177.711 176.000 0.026 0.000 0.991 187 Q CA 1.408 57.226 55.803 0.026 0.000 0.897 187 Q CB -0.033 28.716 28.738 0.020 0.000 0.915 187 Q HN 0.550 nan 8.270 nan 0.000 0.438 188 E N -0.681 119.539 120.200 0.034 0.000 2.021 188 E HA -0.091 4.258 4.350 -0.001 0.000 0.189 188 E C 1.991 178.600 176.600 0.014 0.000 0.980 188 E CA 1.267 57.682 56.400 0.026 0.000 0.803 188 E CB 0.102 29.831 29.700 0.049 0.000 0.766 188 E HN 0.234 nan 8.360 nan 0.000 0.449 189 T N 2.154 116.719 114.554 0.018 0.000 2.680 189 T HA -0.250 4.099 4.350 -0.001 0.000 0.268 189 T C 1.857 176.572 174.700 0.025 0.000 1.033 189 T CA 1.473 63.575 62.100 0.003 0.000 1.152 189 T CB -0.417 68.456 68.868 0.008 0.000 0.859 189 T HN 0.092 nan 8.240 nan 0.000 0.452 190 L N 0.685 121.943 121.223 0.058 0.000 2.051 190 L HA -0.126 4.213 4.340 -0.001 0.000 0.214 190 L C 2.086 179.056 176.870 0.167 0.000 1.076 190 L CA 1.773 56.687 54.840 0.124 0.000 0.758 190 L CB -0.505 41.593 42.059 0.065 0.000 0.890 190 L HN 0.312 nan 8.230 nan 0.000 0.433 191 L N -1.828 119.437 121.223 0.071 0.000 2.131 191 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 191 L C 2.307 179.156 176.870 -0.035 0.000 1.087 191 L CA 1.320 56.191 54.840 0.052 0.000 0.767 191 L CB -1.136 40.929 42.059 0.010 0.000 0.917 191 L HN 0.228 nan 8.230 nan 0.000 0.441 192 T N -1.003 113.466 114.554 -0.142 0.000 2.698 192 T HA -0.156 4.193 4.350 -0.001 0.000 0.260 192 T C 1.929 176.316 174.700 -0.521 0.000 1.044 192 T CA 1.844 63.705 62.100 -0.399 0.000 1.149 192 T CB -0.344 68.250 68.868 -0.456 0.000 0.864 192 T HN 0.252 nan 8.240 nan 0.000 0.419 193 T N 2.342 116.714 114.554 -0.303 0.000 2.594 193 T HA -0.278 4.072 4.350 -0.001 0.000 0.266 193 T C 2.279 176.920 174.700 -0.098 0.000 1.070 193 T CA 1.816 63.843 62.100 -0.123 0.000 1.166 193 T CB -0.884 68.037 68.868 0.087 0.000 0.862 193 T HN 0.468 nan 8.240 nan 0.000 0.436 194 A N 0.794 123.645 122.820 0.051 0.000 1.896 194 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 194 A C 2.318 179.969 177.584 0.112 0.000 1.206 194 A CA 2.138 54.248 52.037 0.122 0.000 0.647 194 A CB -1.002 18.184 19.000 0.310 0.000 0.828 194 A HN 0.583 nan 8.150 nan 0.000 0.455 195 I N -2.038 118.534 120.570 0.003 0.000 2.179 195 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 195 I C 2.315 178.477 176.117 0.076 0.000 1.088 195 I CA 1.266 62.598 61.300 0.054 0.000 1.357 195 I CB -0.423 37.528 38.000 -0.081 0.000 1.051 195 I HN 0.376 nan 8.210 nan 0.000 0.409 196 Y N 0.912 121.041 120.300 -0.285 0.000 2.315 196 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 196 Y C 2.500 178.389 175.900 -0.017 0.000 1.154 196 Y CA 1.167 59.053 58.100 -0.357 0.000 1.229 196 Y CB -0.769 37.507 38.460 -0.307 0.000 0.980 196 Y HN 0.241 nan 8.280 nan 0.000 0.540 197 K N -1.567 118.803 120.400 -0.051 0.000 2.242 197 K HA 0.018 4.337 4.320 -0.001 0.000 0.200 197 K C 1.057 177.327 176.600 -0.550 0.000 1.050 197 K CA 0.737 56.759 56.287 -0.442 0.000 0.981 197 K CB -0.014 31.898 32.500 -0.980 0.000 0.795 197 K HN 0.068 nan 8.250 nan 0.000 0.477 198 F N -0.552 119.407 119.950 0.015 0.000 2.711 198 F HA 0.196 4.722 4.527 -0.001 0.000 0.296 198 F C 0.852 176.725 175.800 0.123 0.000 1.096 198 F CA -0.394 57.613 58.000 0.012 0.000 1.280 198 F CB 0.025 38.985 39.000 -0.067 0.000 1.060 198 F HN 0.017 nan 8.300 nan 0.000 0.608 199 H N 3.516 122.762 119.070 0.293 0.000 2.848 199 H HA 0.078 4.633 4.556 -0.001 0.000 0.317 199 H C -1.799 173.666 175.328 0.227 0.000 1.046 199 H CA -1.483 54.728 56.048 0.272 0.000 1.470 199 H CB 1.424 31.392 29.762 0.344 0.000 1.483 199 H HN -0.094 nan 8.280 nan 0.000 0.548 200 P HA -0.274 nan 4.420 nan 0.000 0.222 200 P C 1.341 178.741 177.300 0.167 0.000 1.159 200 P CA 2.161 65.273 63.100 0.021 0.000 0.920 200 P CB 0.190 31.805 31.700 -0.142 0.000 0.793 201 E N -1.773 118.635 120.200 0.346 0.000 2.118 201 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 201 E C 1.553 178.085 176.600 -0.112 0.000 0.992 201 E CA 1.207 57.637 56.400 0.051 0.000 0.804 201 E CB -0.467 29.157 29.700 -0.127 0.000 0.741 201 E HN 0.202 nan 8.360 nan 0.000 0.458 202 F N -0.369 119.696 119.950 0.191 0.000 2.473 202 F HA 0.257 4.783 4.527 -0.001 0.000 0.294 202 F C 2.163 178.126 175.800 0.271 0.000 1.103 202 F CA 0.548 58.639 58.000 0.152 0.000 1.442 202 F CB -0.132 38.968 39.000 0.167 0.000 1.097 202 F HN 0.084 nan 8.300 nan 0.000 0.547 203 A N 0.154 123.185 122.820 0.351 0.000 1.969 203 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 203 A C 1.912 179.590 177.584 0.156 0.000 1.169 203 A CA 1.646 53.806 52.037 0.207 0.000 0.635 203 A CB -0.473 18.599 19.000 0.121 0.000 0.810 203 A HN 0.289 nan 8.150 nan 0.000 0.445 204 N N -0.172 118.615 118.700 0.145 0.000 2.356 204 N HA 0.191 4.930 4.740 -0.001 0.000 0.178 204 N C 0.696 176.273 175.510 0.111 0.000 1.075 204 N CA 0.731 53.835 53.050 0.091 0.000 0.889 204 N CB -0.158 38.362 38.487 0.056 0.000 0.999 204 N HN 0.433 nan 8.380 nan 0.000 0.464 205 A N 0.996 123.926 122.820 0.183 0.000 2.425 205 A HA 0.146 4.465 4.320 -0.001 0.000 0.242 205 A C 0.305 178.099 177.584 0.350 0.000 1.077 205 A CA 0.043 52.215 52.037 0.224 0.000 0.781 205 A CB 0.529 19.621 19.000 0.153 0.000 1.020 205 A HN 0.054 nan 8.150 nan 0.000 0.494 206 E N 0.509 120.883 120.200 0.290 0.000 2.133 206 E HA 0.573 4.922 4.350 -0.001 0.000 0.274 206 E C -1.375 175.456 176.600 0.385 0.000 0.930 206 E CA 0.048 56.574 56.400 0.210 0.000 0.770 206 E CB 1.151 30.910 29.700 0.099 0.000 1.104 206 E HN 0.541 nan 8.360 nan 0.000 0.403 207 F N -0.092 119.873 119.950 0.024 0.000 2.744 207 F HA 0.456 4.982 4.527 -0.001 0.000 0.311 207 F C -0.586 175.111 175.800 -0.172 0.000 1.144 207 F CA -1.287 56.726 58.000 0.021 0.000 0.938 207 F CB 0.954 40.079 39.000 0.209 0.000 1.292 207 F HN 0.082 nan 8.300 nan 0.000 0.444 208 E N 0.997 121.003 120.200 -0.323 0.000 2.292 208 E HA 0.639 4.988 4.350 -0.001 0.000 0.258 208 E C -0.968 175.175 176.600 -0.763 0.000 1.115 208 E CA -0.684 55.258 56.400 -0.762 0.000 0.929 208 E CB 1.275 30.095 29.700 -1.466 0.000 1.161 208 E HN 0.638 nan 8.360 nan 0.000 0.453 209 I N 2.368 122.531 120.570 -0.678 0.000 2.697 209 I HA 0.163 4.332 4.170 -0.001 0.000 0.279 209 I C -0.004 175.946 176.117 -0.278 0.000 1.171 209 I CA -0.388 60.650 61.300 -0.438 0.000 1.135 209 I CB 0.367 38.215 38.000 -0.254 0.000 1.445 209 I HN 0.654 nan 8.210 nan 0.000 0.541 210 W N 2.942 124.241 121.300 -0.003 0.000 2.321 210 W HA -0.211 4.448 4.660 -0.001 0.000 0.306 210 W C 0.682 177.275 176.519 0.124 0.000 1.217 210 W CA 0.790 58.161 57.345 0.042 0.000 1.257 210 W CB -0.172 29.305 29.460 0.027 0.000 1.145 210 W HN 0.405 nan 8.180 nan 0.000 0.509 211 Y N -0.318 120.067 120.300 0.142 0.000 2.348 211 Y HA 0.518 5.067 4.550 -0.001 0.000 0.321 211 Y C -0.005 175.927 175.900 0.053 0.000 1.163 211 Y CA -0.657 57.498 58.100 0.092 0.000 1.070 211 Y CB 0.908 39.416 38.460 0.081 0.000 1.250 211 Y HN 0.109 nan 8.280 nan 0.000 0.425 212 G N 4.095 112.620 108.800 -0.459 0.000 2.340 212 G HA2 0.373 4.332 3.960 -0.001 0.000 0.527 212 G HA3 0.373 4.332 3.960 -0.001 0.000 0.527 212 G C -2.263 172.572 174.900 -0.108 0.000 1.381 212 G CA -0.524 44.327 45.100 -0.415 0.000 1.001 212 G HN 0.723 nan 8.290 nan 0.000 0.626 213 D N 0.442 120.861 120.400 0.031 0.000 2.219 213 D HA 0.281 4.921 4.640 -0.001 0.000 0.191 213 D C -1.920 174.467 176.300 0.144 0.000 1.272 213 D CA -0.641 53.410 54.000 0.085 0.000 0.873 213 D CB 2.041 42.861 40.800 0.035 0.000 1.730 213 D HN 0.103 nan 8.370 nan 0.000 0.519 214 P HA -0.057 nan 4.420 nan 0.000 0.231 214 P C 0.356 177.684 177.300 0.045 0.000 1.154 214 P CA 0.809 63.963 63.100 0.090 0.000 0.762 214 P CB 0.518 32.285 31.700 0.112 0.000 0.790 215 D N -1.277 119.147 120.400 0.039 0.000 2.398 215 D HA 0.046 4.685 4.640 -0.001 0.000 0.210 215 D C 0.708 176.980 176.300 -0.048 0.000 1.094 215 D CA 0.342 54.333 54.000 -0.016 0.000 0.839 215 D CB 0.486 41.283 40.800 -0.006 0.000 0.963 215 D HN 0.216 nan 8.370 nan 0.000 0.506 216 K N 1.033 121.385 120.400 -0.081 0.000 2.259 216 K HA 0.144 4.464 4.320 -0.001 0.000 0.249 216 K C 0.378 176.832 176.600 -0.244 0.000 0.942 216 K CA -0.402 55.749 56.287 -0.225 0.000 0.816 216 K CB 2.677 34.931 32.500 -0.409 0.000 1.155 216 K HN -0.350 nan 8.250 nan 0.000 0.428 217 D N 1.880 122.166 120.400 -0.190 0.000 2.081 217 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 217 D C 0.122 176.450 176.300 0.046 0.000 0.986 217 D CA 2.684 56.652 54.000 -0.054 0.000 0.837 217 D CB 0.098 40.875 40.800 -0.039 0.000 0.985 217 D HN 0.930 nan 8.370 nan 0.000 0.448 218 H N -3.283 115.782 119.070 -0.009 0.000 4.330 218 H HA -0.081 4.475 4.556 -0.001 0.000 0.115 218 H C 1.201 176.540 175.328 0.018 0.000 0.631 218 H CA 0.810 56.864 56.048 0.011 0.000 1.171 218 H CB -1.441 28.327 29.762 0.010 0.000 0.522 218 H HN 0.405 nan 8.280 nan 0.000 0.685 219 G N 0.236 109.099 108.800 0.105 0.000 2.698 219 G HA2 -0.479 3.480 3.960 -0.001 0.000 0.337 219 G HA3 -0.479 3.480 3.960 -0.001 0.000 0.337 219 G C 1.348 176.284 174.900 0.059 0.000 1.286 219 G CA 1.606 46.739 45.100 0.054 0.000 1.000 219 G HN 0.722 nan 8.290 nan 0.000 0.547 220 S N 0.591 116.319 115.700 0.045 0.000 2.555 220 S HA 0.216 4.686 4.470 -0.001 0.000 0.230 220 S C 1.194 175.829 174.600 0.058 0.000 0.978 220 S CA 1.036 59.258 58.200 0.037 0.000 0.934 220 S CB 0.032 63.244 63.200 0.019 0.000 0.766 220 S HN 0.690 nan 8.310 nan 0.000 0.533 221 S N 3.172 118.930 115.700 0.096 0.000 2.405 221 S HA 0.336 4.806 4.470 -0.001 0.000 0.291 221 S C 0.322 174.984 174.600 0.104 0.000 1.137 221 S CA -0.520 57.750 58.200 0.115 0.000 1.061 221 S CB 0.340 63.673 63.200 0.221 0.000 1.001 221 S HN 0.541 nan 8.310 nan 0.000 0.507 222 T N 2.019 116.615 114.554 0.070 0.000 2.881 222 T HA 0.573 4.923 4.350 -0.001 0.000 0.291 222 T C -0.801 173.921 174.700 0.037 0.000 0.990 222 T CA -0.835 61.307 62.100 0.071 0.000 0.976 222 T CB 1.026 69.984 68.868 0.150 0.000 0.970 222 T HN 0.396 nan 8.240 nan 0.000 0.438 223 L N 2.718 123.966 121.223 0.041 0.000 2.376 223 L HA 0.646 4.985 4.340 -0.001 0.000 0.275 223 L C -0.867 176.006 176.870 0.005 0.000 0.987 223 L CA -0.407 54.438 54.840 0.008 0.000 0.828 223 L CB 1.677 43.763 42.059 0.045 0.000 1.249 223 L HN 0.902 nan 8.230 nan 0.000 0.409 224 E N 2.414 122.581 120.200 -0.057 0.000 2.212 224 E HA 0.382 4.731 4.350 -0.001 0.000 0.268 224 E C 0.570 177.052 176.600 -0.196 0.000 0.902 224 E CA -0.301 56.044 56.400 -0.092 0.000 0.779 224 E CB 2.158 31.823 29.700 -0.058 0.000 1.172 224 E HN 0.852 nan 8.360 nan 0.000 0.409 225 G N 2.078 110.820 108.800 -0.097 0.000 2.408 225 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 225 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 225 G C 1.286 176.145 174.900 -0.068 0.000 1.150 225 G CA 0.746 45.824 45.100 -0.037 0.000 0.776 225 G HN 0.660 nan 8.290 nan 0.000 0.542 226 G N 0.251 108.943 108.800 -0.180 0.000 2.499 226 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.221 226 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.221 226 G C 1.325 176.191 174.900 -0.056 0.000 1.109 226 G CA 1.089 46.173 45.100 -0.027 0.000 0.749 226 G HN 0.340 nan 8.290 nan 0.000 0.568 227 D N -0.605 119.660 120.400 -0.226 0.000 2.340 227 D HA 0.125 4.764 4.640 -0.001 0.000 0.220 227 D C 0.355 176.637 176.300 -0.030 0.000 1.039 227 D CA 0.144 54.069 54.000 -0.125 0.000 0.866 227 D CB 0.733 41.418 40.800 -0.192 0.000 0.913 227 D HN 0.072 nan 8.370 nan 0.000 0.523 228 V N 1.374 121.290 119.914 0.004 0.000 2.459 228 V HA 0.415 4.534 4.120 -0.001 0.000 0.295 228 V C -0.074 176.074 176.094 0.090 0.000 1.029 228 V CA -0.372 61.943 62.300 0.025 0.000 0.874 228 V CB 1.999 33.820 31.823 -0.003 0.000 0.985 228 V HN -0.089 nan 8.190 nan 0.000 0.438 229 M N 6.992 126.648 119.600 0.094 0.000 2.031 229 M HA 0.354 4.833 4.480 -0.001 0.000 0.273 229 M C -2.771 173.571 176.300 0.070 0.000 0.904 229 M CA -1.379 54.011 55.300 0.150 0.000 0.963 229 M CB 2.559 35.326 32.600 0.279 0.000 1.707 229 M HN 0.291 nan 8.290 nan 0.000 0.427 230 P HA 0.059 nan 4.420 nan 0.000 0.262 230 P C 0.601 177.887 177.300 -0.024 0.000 1.455 230 P CA 0.469 63.423 63.100 -0.243 0.000 1.217 230 P CB -0.394 30.969 31.700 -0.562 0.000 1.625 231 I N -0.117 120.513 120.570 0.101 0.000 3.735 231 I HA 0.325 4.494 4.170 -0.001 0.000 0.310 231 I C 0.679 176.841 176.117 0.076 0.000 1.270 231 I CA -0.043 61.303 61.300 0.078 0.000 1.207 231 I CB -0.621 37.470 38.000 0.151 0.000 1.013 231 I HN 0.315 nan 8.210 nan 0.000 0.452 232 G N 1.992 110.931 108.800 0.232 0.000 2.730 232 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.686 232 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.686 232 G C -0.054 174.954 174.900 0.179 0.000 1.343 232 G CA -0.147 45.107 45.100 0.258 0.000 0.826 232 G HN 0.720 nan 8.290 nan 0.000 0.582 233 N N -1.180 117.577 118.700 0.095 0.000 2.816 233 N HA 0.164 4.903 4.740 -0.001 0.000 0.247 233 N C 1.503 177.032 175.510 0.033 0.000 1.100 233 N CA 2.699 55.773 53.050 0.039 0.000 0.687 233 N CB -0.988 37.528 38.487 0.048 0.000 1.003 233 N HN 2.640 nan 8.380 nan 0.000 0.554 234 G N -1.260 107.509 108.800 -0.052 0.000 2.416 234 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.301 234 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.301 234 G C 0.023 174.991 174.900 0.113 0.000 0.985 234 G CA 0.731 45.780 45.100 -0.085 0.000 0.934 234 G HN 0.630 nan 8.290 nan 0.000 0.513 235 V N -0.891 119.160 119.914 0.229 0.000 2.769 235 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 235 V C 0.101 176.344 176.094 0.248 0.000 1.061 235 V CA -0.880 61.550 62.300 0.217 0.000 0.931 235 V CB 2.402 34.319 31.823 0.158 0.000 1.010 235 V HN 0.236 nan 8.190 nan 0.000 0.433 236 V N 4.991 125.008 119.914 0.172 0.000 2.531 236 V HA 0.480 4.600 4.120 -0.001 0.000 0.301 236 V C -0.525 175.628 176.094 0.098 0.000 1.034 236 V CA -0.538 61.817 62.300 0.092 0.000 0.865 236 V CB 1.783 33.609 31.823 0.005 0.000 0.995 236 V HN 0.640 nan 8.190 nan 0.000 0.424 237 L N 6.010 127.302 121.223 0.114 0.000 2.257 237 L HA 0.586 4.925 4.340 -0.001 0.000 0.290 237 L C -0.521 176.394 176.870 0.075 0.000 1.044 237 L CA -0.103 54.816 54.840 0.132 0.000 0.810 237 L CB 0.940 43.119 42.059 0.200 0.000 1.193 237 L HN 0.466 nan 8.230 nan 0.000 0.425 238 I N 2.722 123.314 120.570 0.037 0.000 2.382 238 I HA 0.324 4.494 4.170 -0.001 0.000 0.286 238 I C 0.768 176.863 176.117 -0.038 0.000 1.002 238 I CA -0.422 60.869 61.300 -0.014 0.000 1.135 238 I CB 1.805 39.775 38.000 -0.049 0.000 1.288 238 I HN 0.639 nan 8.210 nan 0.000 0.448 239 G N 6.682 115.446 108.800 -0.060 0.000 2.378 239 G HA2 0.366 4.325 3.960 -0.001 0.000 0.255 239 G HA3 0.366 4.325 3.960 -0.001 0.000 0.255 239 G C -0.463 174.378 174.900 -0.098 0.000 1.270 239 G CA -0.377 44.661 45.100 -0.102 0.000 0.876 239 G HN 0.622 nan 8.290 nan 0.000 0.521 240 M N 4.317 123.857 119.600 -0.099 0.000 2.043 240 M HA 0.555 5.034 4.480 -0.001 0.000 0.322 240 M C 0.367 176.613 176.300 -0.091 0.000 0.962 240 M CA -0.288 54.956 55.300 -0.093 0.000 0.927 240 M CB 1.011 33.560 32.600 -0.085 0.000 1.466 240 M HN 0.658 nan 8.290 nan 0.000 0.412 241 G N 2.653 111.392 108.800 -0.101 0.000 3.385 241 G HA2 0.106 4.065 3.960 -0.001 0.000 0.179 241 G HA3 0.106 4.065 3.960 -0.001 0.000 0.179 241 G C 0.239 175.056 174.900 -0.139 0.000 1.433 241 G CA 0.173 45.215 45.100 -0.097 0.000 1.086 241 G HN 0.641 nan 8.290 nan 0.000 0.763 242 E N -0.180 119.922 120.200 -0.164 0.000 2.057 242 E HA 0.034 4.383 4.350 -0.001 0.000 0.190 242 E C 2.454 178.708 176.600 -0.576 0.000 0.969 242 E CA 0.299 56.518 56.400 -0.302 0.000 0.812 242 E CB 0.127 29.703 29.700 -0.206 0.000 0.777 242 E HN 0.193 nan 8.360 nan 0.000 0.455 243 R N 0.217 120.498 120.500 -0.365 0.000 2.112 243 R HA 0.190 4.529 4.340 -0.001 0.000 0.216 243 R C 0.475 176.655 176.300 -0.200 0.000 1.080 243 R CA 0.282 56.165 56.100 -0.362 0.000 0.996 243 R CB 0.149 30.473 30.300 0.040 0.000 0.902 243 R HN -0.053 nan 8.270 nan 0.000 0.449 244 S N 1.828 117.437 115.700 -0.152 0.000 2.448 244 S HA 0.212 4.682 4.470 -0.001 0.000 0.320 244 S C 0.149 174.683 174.600 -0.110 0.000 1.071 244 S CA -0.585 57.550 58.200 -0.109 0.000 1.113 244 S CB 1.632 64.765 63.200 -0.112 0.000 0.972 244 S HN 0.293 nan 8.310 nan 0.000 0.465 245 S N 3.288 118.939 115.700 -0.082 0.000 2.655 245 S HA 0.301 4.771 4.470 -0.001 0.000 0.265 245 S C 1.422 175.966 174.600 -0.094 0.000 1.240 245 S CA -0.828 57.327 58.200 -0.076 0.000 0.986 245 S CB 0.597 63.777 63.200 -0.033 0.000 0.985 245 S HN 0.810 nan 8.310 nan 0.000 0.562 246 R N 0.639 121.080 120.500 -0.098 0.000 2.090 246 R HA -0.101 4.238 4.340 -0.001 0.000 0.228 246 R C 1.908 178.135 176.300 -0.121 0.000 1.110 246 R CA 1.116 57.144 56.100 -0.121 0.000 0.973 246 R CB -0.809 29.411 30.300 -0.134 0.000 0.869 246 R HN 0.789 nan 8.270 nan 0.000 0.440 247 Q N 1.483 121.229 119.800 -0.089 0.000 2.112 247 Q HA -0.146 4.193 4.340 -0.001 0.000 0.206 247 Q C 2.078 178.015 176.000 -0.105 0.000 0.987 247 Q CA 2.018 57.776 55.803 -0.074 0.000 0.858 247 Q CB -0.567 28.159 28.738 -0.020 0.000 0.905 247 Q HN 0.494 nan 8.270 nan 0.000 0.420 248 A N 1.447 124.197 122.820 -0.117 0.000 1.874 248 A HA -0.002 4.317 4.320 -0.001 0.000 0.214 248 A C 2.327 179.658 177.584 -0.422 0.000 1.189 248 A CA 0.889 52.765 52.037 -0.268 0.000 0.615 248 A CB -0.508 18.427 19.000 -0.108 0.000 0.830 248 A HN 0.293 nan 8.150 nan 0.000 0.443 249 I N -0.087 120.330 120.570 -0.256 0.000 2.226 249 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 249 I C 2.730 178.706 176.117 -0.236 0.000 1.100 249 I CA 1.225 62.385 61.300 -0.234 0.000 1.374 249 I CB -0.944 36.960 38.000 -0.160 0.000 1.057 249 I HN 0.407 nan 8.210 nan 0.000 0.413 250 G N 0.462 109.143 108.800 -0.199 0.000 2.469 250 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 250 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 250 G C 1.575 176.368 174.900 -0.178 0.000 1.150 250 G CA 0.657 45.658 45.100 -0.164 0.000 0.763 250 G HN 0.451 nan 8.290 nan 0.000 0.561 251 Q N -0.419 119.234 119.800 -0.245 0.000 2.020 251 Q HA 0.042 4.381 4.340 -0.001 0.000 0.198 251 Q C 2.765 178.583 176.000 -0.303 0.000 0.974 251 Q CA 1.004 56.668 55.803 -0.233 0.000 0.829 251 Q CB -0.361 28.261 28.738 -0.192 0.000 0.894 251 Q HN 0.310 nan 8.270 nan 0.000 0.433 252 V N 1.455 121.055 119.914 -0.524 0.000 2.828 252 V HA -0.290 3.829 4.120 -0.001 0.000 0.260 252 V C 2.049 177.939 176.094 -0.341 0.000 1.101 252 V CA 1.615 63.693 62.300 -0.370 0.000 1.123 252 V CB -0.863 30.739 31.823 -0.369 0.000 0.704 252 V HN 0.382 nan 8.190 nan 0.000 0.493 253 A N 0.028 122.625 122.820 -0.372 0.000 1.840 253 A HA -0.245 4.074 4.320 -0.001 0.000 0.214 253 A C 2.251 179.411 177.584 -0.707 0.000 1.198 253 A CA 1.635 53.333 52.037 -0.564 0.000 0.608 253 A CB -0.518 18.294 19.000 -0.314 0.000 0.839 253 A HN 0.619 nan 8.150 nan 0.000 0.443 254 Q N -0.195 119.455 119.800 -0.249 0.000 2.230 254 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 254 Q C 1.992 177.988 176.000 -0.007 0.000 0.963 254 Q CA 1.898 57.694 55.803 -0.011 0.000 0.866 254 Q CB -0.320 28.483 28.738 0.108 0.000 0.931 254 Q HN 0.547 nan 8.270 nan 0.000 0.452 255 S N 0.203 115.883 115.700 -0.035 0.000 2.399 255 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 255 S C 1.896 176.501 174.600 0.008 0.000 1.022 255 S CA 0.710 58.956 58.200 0.076 0.000 0.983 255 S CB -0.198 63.110 63.200 0.181 0.000 0.803 255 S HN 0.531 nan 8.310 nan 0.000 0.480 256 L N -0.399 120.646 121.223 -0.296 0.000 2.095 256 L HA 0.043 4.383 4.340 -0.001 0.000 0.204 256 L C 2.271 179.007 176.870 -0.223 0.000 1.080 256 L CA 0.967 55.491 54.840 -0.527 0.000 0.759 256 L CB -0.479 41.158 42.059 -0.703 0.000 0.914 256 L HN 0.316 nan 8.230 nan 0.000 0.439 257 F N 0.346 120.251 119.950 -0.075 0.000 2.060 257 F HA -0.090 4.436 4.527 -0.001 0.000 0.295 257 F C 2.717 178.520 175.800 0.004 0.000 1.120 257 F CA 0.661 58.641 58.000 -0.034 0.000 1.205 257 F CB -1.536 37.458 39.000 -0.009 0.000 0.986 257 F HN -0.003 nan 8.300 nan 0.000 0.470 258 A N -0.408 122.553 122.820 0.235 0.000 2.082 258 A HA -0.286 4.034 4.320 -0.001 0.000 0.224 258 A C 1.584 179.264 177.584 0.160 0.000 1.179 258 A CA 2.311 54.449 52.037 0.168 0.000 0.670 258 A CB -0.862 18.229 19.000 0.152 0.000 0.817 258 A HN 0.400 nan 8.150 nan 0.000 0.475 259 K N -2.028 118.477 120.400 0.175 0.000 2.676 259 K HA 0.403 4.722 4.320 -0.001 0.000 0.205 259 K C 0.614 177.309 176.600 0.159 0.000 1.084 259 K CA 0.459 56.868 56.287 0.203 0.000 1.057 259 K CB 0.275 32.993 32.500 0.363 0.000 0.791 259 K HN 0.593 nan 8.250 nan 0.000 0.484 260 G N 1.158 110.025 108.800 0.112 0.000 2.421 260 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.300 260 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.300 260 G C 0.876 175.802 174.900 0.043 0.000 0.974 260 G CA 0.545 45.691 45.100 0.075 0.000 1.062 260 G HN 0.439 nan 8.290 nan 0.000 0.514 261 A N -1.124 121.671 122.820 -0.042 0.000 1.975 261 A HA 0.732 5.052 4.320 -0.001 0.000 0.215 261 A C 1.510 179.010 177.584 -0.139 0.000 1.170 261 A CA 1.935 53.870 52.037 -0.170 0.000 0.656 261 A CB 0.192 18.679 19.000 -0.855 0.000 0.821 261 A HN 2.285 nan 8.150 nan 0.000 0.449 262 A N -1.545 121.254 122.820 -0.035 0.000 2.610 262 A HA 0.623 4.943 4.320 -0.001 0.000 0.291 262 A C -0.041 177.684 177.584 0.236 0.000 1.086 262 A CA -0.072 52.007 52.037 0.070 0.000 0.677 262 A CB 0.401 19.498 19.000 0.161 0.000 1.278 262 A HN 0.110 nan 8.150 nan 0.000 0.414 263 E N -0.260 120.041 120.200 0.168 0.000 2.132 263 E HA 0.125 4.474 4.350 -0.001 0.000 0.193 263 E C 0.665 177.305 176.600 0.067 0.000 0.951 263 E CA 0.369 56.806 56.400 0.061 0.000 0.843 263 E CB 0.425 30.124 29.700 -0.003 0.000 0.807 263 E HN 0.502 nan 8.360 nan 0.000 0.467 264 R N 1.114 121.737 120.500 0.204 0.000 2.532 264 R HA 0.364 4.703 4.340 -0.001 0.000 0.297 264 R C -1.687 174.782 176.300 0.282 0.000 0.984 264 R CA -0.359 55.864 56.100 0.206 0.000 0.884 264 R CB 1.672 32.032 30.300 0.101 0.000 1.182 264 R HN -0.135 nan 8.270 nan 0.000 0.442 265 V N 6.742 126.865 119.914 0.348 0.000 2.394 265 V HA 0.385 4.504 4.120 -0.001 0.000 0.282 265 V C 0.095 176.293 176.094 0.173 0.000 1.031 265 V CA -0.522 61.901 62.300 0.205 0.000 0.881 265 V CB 1.588 33.490 31.823 0.132 0.000 0.982 265 V HN 0.700 nan 8.190 nan 0.000 0.451 266 I N 5.546 126.206 120.570 0.149 0.000 2.361 266 I HA 0.233 4.402 4.170 -0.001 0.000 0.282 266 I C -0.012 176.198 176.117 0.156 0.000 1.075 266 I CA -0.619 60.782 61.300 0.168 0.000 1.205 266 I CB 1.351 39.459 38.000 0.180 0.000 1.406 266 I HN 0.278 nan 8.210 nan 0.000 0.481 267 V N 5.564 125.564 119.914 0.143 0.000 2.486 267 V HA -0.065 4.055 4.120 -0.001 0.000 0.290 267 V C 1.160 177.316 176.094 0.104 0.000 0.991 267 V CA 0.019 62.380 62.300 0.102 0.000 1.142 267 V CB 0.203 32.080 31.823 0.091 0.000 0.926 267 V HN 0.799 nan 8.190 nan 0.000 0.472 268 A N 5.383 128.174 122.820 -0.049 0.000 2.437 268 A HA 0.550 4.869 4.320 -0.001 0.000 0.303 268 A C 0.997 178.452 177.584 -0.215 0.000 1.324 268 A CA 0.144 51.988 52.037 -0.322 0.000 0.983 268 A CB -0.117 18.467 19.000 -0.693 0.000 1.142 268 A HN 1.026 nan 8.150 nan 0.000 0.541 269 G N 2.593 111.338 108.800 -0.093 0.000 2.367 269 G HA2 0.456 4.416 3.960 -0.001 0.000 0.280 269 G HA3 0.456 4.416 3.960 -0.001 0.000 0.280 269 G C -0.190 174.657 174.900 -0.088 0.000 1.175 269 G CA -0.286 44.820 45.100 0.009 0.000 1.001 269 G HN 0.698 nan 8.290 nan 0.000 0.437 270 L N 5.312 126.484 121.223 -0.084 0.000 2.275 270 L HA 0.349 4.688 4.340 -0.001 0.000 0.288 270 L C -1.486 175.358 176.870 -0.043 0.000 1.046 270 L CA -1.903 52.886 54.840 -0.085 0.000 0.805 270 L CB 1.665 43.673 42.059 -0.085 0.000 1.193 270 L HN 0.382 nan 8.230 nan 0.000 0.426 271 P HA 0.094 nan 4.420 nan 0.000 0.271 271 P C -0.414 176.881 177.300 -0.009 0.000 1.233 271 P CA -0.490 62.604 63.100 -0.009 0.000 0.789 271 P CB 0.656 32.357 31.700 0.001 0.000 0.951 276 A N -0.548 122.260 122.820 -0.020 0.000 1.519 276 A HA 0.608 4.928 4.320 -0.001 0.000 0.210 276 A C -0.006 177.567 177.584 -0.019 0.000 1.889 276 A CA 1.318 53.355 52.037 -0.000 0.000 1.478 276 A CB -0.099 18.895 19.000 -0.009 0.000 1.432 276 A HN 1.299 nan 8.150 nan 0.000 0.340 277 M N -0.974 118.604 119.600 -0.037 0.000 2.631 277 M HA 0.616 5.096 4.480 -0.001 0.000 0.288 277 M C -0.464 175.850 176.300 0.023 0.000 1.260 277 M CA -0.565 54.691 55.300 -0.073 0.000 0.842 277 M CB 0.427 32.968 32.600 -0.100 0.000 1.743 277 M HN 0.226 nan 8.290 nan 0.000 0.461 278 H N 0.238 119.285 119.070 -0.038 0.000 2.660 278 H HA 0.213 4.768 4.556 -0.001 0.000 0.374 278 H C 0.795 176.114 175.328 -0.015 0.000 1.291 278 H CA -0.621 55.414 56.048 -0.021 0.000 1.437 278 H CB 0.929 30.695 29.762 0.007 0.000 1.509 278 H HN 0.771 nan 8.280 nan 0.000 0.614 279 L N 1.447 122.743 121.223 0.122 0.000 2.093 279 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 279 L C 2.079 179.029 176.870 0.133 0.000 1.085 279 L CA 1.871 56.751 54.840 0.066 0.000 0.755 279 L CB -0.914 41.143 42.059 -0.003 0.000 0.904 279 L HN 0.685 nan 8.230 nan 0.000 0.435 280 A N -1.471 121.437 122.820 0.148 0.000 2.264 280 A HA -0.028 4.291 4.320 -0.001 0.000 0.207 280 A C 1.838 179.423 177.584 0.002 0.000 1.196 280 A CA 1.478 53.555 52.037 0.068 0.000 0.778 280 A CB -1.078 18.005 19.000 0.139 0.000 0.779 280 A HN 0.591 nan 8.150 nan 0.000 0.483 281 T N -1.449 113.137 114.554 0.053 0.000 3.023 281 T HA 0.096 4.445 4.350 -0.001 0.000 0.249 281 T C 1.504 176.204 174.700 0.001 0.000 1.050 281 T CA 1.123 63.221 62.100 -0.003 0.000 1.088 281 T CB 0.249 69.100 68.868 -0.027 0.000 0.946 281 T HN 0.671 nan 8.240 nan 0.000 0.480 282 V N -2.072 117.891 119.914 0.082 0.000 3.528 282 V HA 0.566 4.685 4.120 -0.001 0.000 0.294 282 V C -0.176 176.055 176.094 0.228 0.000 1.404 282 V CA -0.511 61.893 62.300 0.174 0.000 1.065 282 V CB -0.251 31.722 31.823 0.251 0.000 0.904 282 V HN 0.293 nan 8.190 nan 0.000 0.435 283 F N 1.509 121.450 119.950 -0.014 0.000 2.787 283 F HA 0.760 5.286 4.527 -0.001 0.000 0.340 283 F C -0.742 174.963 175.800 -0.159 0.000 1.232 283 F CA -0.130 57.838 58.000 -0.053 0.000 1.051 283 F CB 1.598 40.627 39.000 0.049 0.000 1.330 283 F HN 0.079 nan 8.300 nan 0.000 0.522 284 S N 4.557 119.874 115.700 -0.639 0.000 2.564 284 S HA 0.660 5.129 4.470 -0.001 0.000 0.274 284 S C -1.210 173.021 174.600 -0.614 0.000 1.124 284 S CA -0.687 57.193 58.200 -0.533 0.000 0.869 284 S CB 1.835 64.822 63.200 -0.356 0.000 1.105 284 S HN 0.412 nan 8.310 nan 0.000 0.472 285 F N -0.036 119.741 119.950 -0.289 0.000 2.380 285 F HA 0.569 5.095 4.527 -0.001 0.000 0.321 285 F C 1.083 176.811 175.800 -0.119 0.000 1.103 285 F CA -0.509 57.370 58.000 -0.203 0.000 1.067 285 F CB 1.298 40.245 39.000 -0.089 0.000 1.265 285 F HN 0.744 nan 8.300 nan 0.000 0.517 286 C N -0.793 118.630 119.300 0.206 0.000 3.774 286 C HA 0.265 4.725 4.460 -0.001 0.000 0.575 286 C C -0.457 174.575 174.990 0.070 0.000 1.308 286 C CA 0.084 59.150 59.018 0.081 0.000 2.576 286 C CB 0.376 28.125 27.740 0.016 0.000 3.741 286 C HN 0.819 nan 8.230 nan 0.000 0.502 287 D N -0.855 119.602 120.400 0.094 0.000 2.643 287 D HA 0.261 4.901 4.640 -0.001 0.000 0.283 287 D C 0.389 176.703 176.300 0.023 0.000 1.242 287 D CA -0.524 53.499 54.000 0.038 0.000 0.863 287 D CB 0.945 41.760 40.800 0.024 0.000 1.382 287 D HN 0.066 nan 8.370 nan 0.000 0.444 288 R N 0.426 120.914 120.500 -0.019 0.000 2.178 288 R HA -0.190 4.149 4.340 -0.001 0.000 0.257 288 R C 0.566 176.864 176.300 -0.004 0.000 1.163 288 R CA 2.171 58.243 56.100 -0.048 0.000 0.981 288 R CB -0.350 29.934 30.300 -0.026 0.000 0.878 288 R HN 0.462 nan 8.270 nan 0.000 0.454 289 D N -1.509 118.929 120.400 0.062 0.000 2.538 289 D HA 0.087 4.726 4.640 -0.001 0.000 0.241 289 D C 0.177 176.542 176.300 0.108 0.000 1.297 289 D CA -0.253 53.805 54.000 0.096 0.000 0.804 289 D CB -0.003 40.825 40.800 0.047 0.000 1.122 289 D HN 0.105 nan 8.370 nan 0.000 0.519 290 L N 1.751 123.046 121.223 0.119 0.000 2.325 290 L HA 0.595 4.934 4.340 -0.001 0.000 0.278 290 L C -0.704 176.170 176.870 0.007 0.000 1.023 290 L CA -0.884 53.985 54.840 0.048 0.000 0.811 290 L CB 1.885 43.956 42.059 0.020 0.000 1.249 290 L HN -0.015 nan 8.230 nan 0.000 0.431 291 V N -0.180 119.646 119.914 -0.147 0.000 3.087 291 V HA 0.651 4.770 4.120 -0.001 0.000 0.306 291 V C -0.348 175.574 176.094 -0.286 0.000 1.187 291 V CA -0.561 61.505 62.300 -0.391 0.000 0.999 291 V CB 1.676 33.025 31.823 -0.790 0.000 1.049 291 V HN 0.817 nan 8.190 nan 0.000 0.431 292 T N 0.282 114.644 114.554 -0.320 0.000 2.943 292 T HA 0.852 5.201 4.350 -0.001 0.000 0.284 292 T C -0.672 173.932 174.700 -0.159 0.000 1.015 292 T CA -0.691 61.298 62.100 -0.185 0.000 1.042 292 T CB 1.652 70.437 68.868 -0.137 0.000 1.055 292 T HN 1.390 nan 8.240 nan 0.000 0.500 293 V N 2.793 122.696 119.914 -0.019 0.000 2.697 293 V HA 0.320 4.439 4.120 -0.001 0.000 0.300 293 V C -1.092 175.093 176.094 0.151 0.000 1.115 293 V CA -1.022 61.333 62.300 0.092 0.000 0.912 293 V CB 1.671 33.550 31.823 0.092 0.000 1.024 293 V HN 0.983 nan 8.190 nan 0.000 0.431 294 F N 8.906 128.889 119.950 0.055 0.000 2.490 294 F HA 0.371 4.898 4.527 -0.001 0.000 0.357 294 F C -1.518 174.326 175.800 0.073 0.000 1.166 294 F CA -1.799 56.241 58.000 0.066 0.000 1.116 294 F CB 1.346 40.390 39.000 0.074 0.000 1.171 294 F HN 0.371 nan 8.300 nan 0.000 0.576 295 P HA -0.144 nan 4.420 nan 0.000 0.217 295 P C 1.022 178.207 177.300 -0.193 0.000 1.151 295 P CA 1.286 64.296 63.100 -0.151 0.000 0.828 295 P CB 0.233 31.847 31.700 -0.143 0.000 0.788 296 E N -1.185 118.761 120.200 -0.424 0.000 2.409 296 E HA -0.064 4.285 4.350 -0.001 0.000 0.198 296 E C 1.473 178.034 176.600 -0.065 0.000 1.024 296 E CA 0.617 56.859 56.400 -0.262 0.000 0.861 296 E CB -0.257 29.228 29.700 -0.358 0.000 0.788 296 E HN 0.104 nan 8.360 nan 0.000 0.521 297 V N -1.588 118.345 119.914 0.031 0.000 2.840 297 V HA -0.063 4.057 4.120 -0.001 0.000 0.234 297 V C 1.962 178.113 176.094 0.095 0.000 1.159 297 V CA 0.281 62.682 62.300 0.169 0.000 1.194 297 V CB -0.210 31.860 31.823 0.412 0.000 0.971 297 V HN 0.024 nan 8.190 nan 0.000 0.494 298 V N 2.094 122.086 119.914 0.130 0.000 2.223 298 V HA -0.418 3.702 4.120 -0.001 0.000 0.253 298 V C 2.553 178.693 176.094 0.077 0.000 1.061 298 V CA 3.053 65.429 62.300 0.126 0.000 1.035 298 V CB -1.024 30.919 31.823 0.199 0.000 0.653 298 V HN 0.804 nan 8.190 nan 0.000 0.454 299 K N -0.199 120.235 120.400 0.056 0.000 2.442 299 K HA -0.242 4.078 4.320 -0.001 0.000 0.200 299 K C 1.396 178.004 176.600 0.014 0.000 1.045 299 K CA 1.933 58.240 56.287 0.033 0.000 0.937 299 K CB -0.134 32.370 32.500 0.006 0.000 0.757 299 K HN 0.398 nan 8.250 nan 0.000 0.474 300 E N 0.642 120.846 120.200 0.006 0.000 2.481 300 E HA 0.216 4.566 4.350 -0.001 0.000 0.198 300 E C 0.427 177.007 176.600 -0.034 0.000 1.027 300 E CA -0.147 56.248 56.400 -0.007 0.000 0.900 300 E CB 0.195 29.898 29.700 0.004 0.000 0.993 300 E HN 0.357 nan 8.360 nan 0.000 0.482 301 I N 0.909 121.441 120.570 -0.064 0.000 2.938 301 I HA 0.020 4.189 4.170 -0.001 0.000 0.285 301 I C 0.290 176.342 176.117 -0.108 0.000 1.182 301 I CA -0.161 61.050 61.300 -0.150 0.000 1.388 301 I CB 0.784 38.564 38.000 -0.366 0.000 1.390 301 I HN -0.310 nan 8.210 nan 0.000 0.600 302 V N 5.519 125.355 119.914 -0.130 0.000 2.443 302 V HA 0.293 4.412 4.120 -0.001 0.000 0.293 302 V C -2.288 173.667 176.094 -0.232 0.000 1.021 302 V CA -1.502 60.695 62.300 -0.171 0.000 0.848 302 V CB 1.729 33.455 31.823 -0.161 0.000 0.998 302 V HN 0.601 nan 8.190 nan 0.000 0.424 303 P HA 0.482 nan 4.420 nan 0.000 0.284 303 P C -1.250 175.862 177.300 -0.313 0.000 1.253 303 P CA -0.292 62.758 63.100 -0.085 0.000 0.800 303 P CB 0.863 32.611 31.700 0.078 0.000 0.961 304 F N 0.214 120.192 119.950 0.047 0.000 2.520 304 F HA 0.332 4.859 4.527 -0.001 0.000 0.322 304 F C 0.673 176.507 175.800 0.057 0.000 1.103 304 F CA -0.381 57.643 58.000 0.039 0.000 0.926 304 F CB 2.052 41.064 39.000 0.020 0.000 1.154 304 F HN 0.110 nan 8.300 nan 0.000 0.453 305 S N 3.467 119.304 115.700 0.229 0.000 2.429 305 S HA 0.600 5.070 4.470 -0.001 0.000 0.302 305 S C -1.147 173.553 174.600 0.167 0.000 1.115 305 S CA -0.453 57.844 58.200 0.162 0.000 1.095 305 S CB 0.803 64.062 63.200 0.097 0.000 0.987 305 S HN 0.492 nan 8.310 nan 0.000 0.474 306 L N 6.430 127.755 121.223 0.170 0.000 2.353 306 L HA 0.597 4.936 4.340 -0.001 0.000 0.270 306 L C -0.432 176.541 176.870 0.172 0.000 1.003 306 L CA -0.155 54.792 54.840 0.179 0.000 0.862 306 L CB 0.592 42.770 42.059 0.198 0.000 1.221 306 L HN 0.549 nan 8.230 nan 0.000 0.430 307 R N 3.788 124.297 120.500 0.014 0.000 2.875 307 R HA 0.718 5.058 4.340 -0.001 0.000 0.251 307 R C -2.594 173.458 176.300 -0.414 0.000 1.123 307 R CA -2.114 53.842 56.100 -0.241 0.000 1.064 307 R CB 0.479 30.680 30.300 -0.166 0.000 1.205 307 R HN 0.369 nan 8.270 nan 0.000 0.503 308 P HA 0.144 nan 4.420 nan 0.000 0.278 308 P C -1.220 175.941 177.300 -0.231 0.000 1.238 308 P CA -0.036 62.761 63.100 -0.505 0.000 0.794 308 P CB 0.611 31.966 31.700 -0.576 0.000 0.955 309 D N 2.378 122.692 120.400 -0.142 0.000 2.616 309 D HA 0.249 4.889 4.640 -0.001 0.000 0.238 309 D C -2.274 173.972 176.300 -0.090 0.000 1.354 309 D CA -2.004 51.930 54.000 -0.111 0.000 0.970 309 D CB 1.372 42.103 40.800 -0.114 0.000 1.369 309 D HN -0.003 nan 8.370 nan 0.000 0.585 310 P HA 0.021 nan 4.420 nan 0.000 0.233 310 P C 1.094 178.356 177.300 -0.063 0.000 1.167 310 P CA 0.333 63.401 63.100 -0.053 0.000 0.770 310 P CB 0.468 32.144 31.700 -0.040 0.000 0.837 311 S N -1.540 114.114 115.700 -0.077 0.000 2.522 311 S HA 0.080 4.549 4.470 -0.001 0.000 0.227 311 S C 0.930 175.467 174.600 -0.105 0.000 0.986 311 S CA 0.145 58.299 58.200 -0.077 0.000 0.929 311 S CB -0.371 62.788 63.200 -0.069 0.000 0.769 311 S HN 0.085 nan 8.310 nan 0.000 0.529 312 S N -0.218 115.389 115.700 -0.155 0.000 2.600 312 S HA 0.581 5.050 4.470 -0.001 0.000 0.300 312 S C -2.005 172.456 174.600 -0.232 0.000 1.087 312 S CA -1.685 56.368 58.200 -0.245 0.000 0.965 312 S CB 1.171 64.112 63.200 -0.432 0.000 1.089 312 S HN -0.022 nan 8.310 nan 0.000 0.496 313 P HA -0.165 nan 4.420 nan 0.000 0.206 313 P C 0.654 177.917 177.300 -0.062 0.000 1.142 313 P CA 1.806 64.856 63.100 -0.084 0.000 0.946 313 P CB -0.336 31.370 31.700 0.011 0.000 0.777 314 Y N -2.118 118.196 120.300 0.023 0.000 2.473 314 Y HA 0.464 5.013 4.550 -0.001 0.000 0.329 314 Y C 1.368 177.296 175.900 0.046 0.000 1.207 314 Y CA -0.306 57.814 58.100 0.033 0.000 1.266 314 Y CB -1.555 36.923 38.460 0.030 0.000 1.091 314 Y HN 0.122 nan 8.280 nan 0.000 0.501 315 G N 0.818 109.569 108.800 -0.082 0.000 2.337 315 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.290 315 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.290 315 G C -0.203 174.706 174.900 0.015 0.000 1.003 315 G CA 0.852 45.933 45.100 -0.032 0.000 0.825 315 G HN 0.537 nan 8.290 nan 0.000 0.509 316 M N -0.749 118.846 119.600 -0.008 0.000 2.433 316 M HA 0.416 4.895 4.480 -0.001 0.000 0.290 316 M C -0.584 175.740 176.300 0.039 0.000 1.173 316 M CA -0.944 54.424 55.300 0.113 0.000 0.905 316 M CB 2.473 35.293 32.600 0.368 0.000 1.692 316 M HN 0.169 nan 8.290 nan 0.000 0.462 317 N N 2.351 121.077 118.700 0.043 0.000 2.225 317 N HA 0.697 5.436 4.740 -0.001 0.000 0.298 317 N C -2.143 173.418 175.510 0.086 0.000 1.076 317 N CA -0.609 52.467 53.050 0.044 0.000 0.792 317 N CB 2.073 40.550 38.487 -0.017 0.000 1.498 317 N HN 0.767 nan 8.380 nan 0.000 0.474 318 I N 2.324 122.957 120.570 0.105 0.000 2.448 318 I HA 0.492 4.662 4.170 -0.001 0.000 0.281 318 I C -0.943 175.263 176.117 0.148 0.000 1.027 318 I CA -0.531 60.844 61.300 0.125 0.000 1.111 318 I CB 0.439 38.492 38.000 0.089 0.000 1.236 318 I HN 0.509 nan 8.210 nan 0.000 0.452 319 R N 5.942 126.544 120.500 0.169 0.000 2.732 319 R HA 0.583 4.922 4.340 -0.001 0.000 0.278 319 R C -0.618 175.823 176.300 0.235 0.000 0.976 319 R CA -1.028 55.172 56.100 0.168 0.000 0.963 319 R CB 1.967 32.320 30.300 0.088 0.000 1.150 319 R HN 0.524 nan 8.270 nan 0.000 0.478 320 R N 1.545 122.140 120.500 0.158 0.000 2.346 320 R HA 0.149 4.489 4.340 -0.001 0.000 0.311 320 R C -0.779 175.435 176.300 -0.143 0.000 0.983 320 R CA -0.369 55.675 56.100 -0.093 0.000 0.880 320 R CB 1.048 31.318 30.300 -0.049 0.000 1.100 320 R HN 0.575 nan 8.270 nan 0.000 0.453 321 E N 3.312 123.371 120.200 -0.235 0.000 2.171 321 E HA 0.086 4.436 4.350 -0.001 0.000 0.271 321 E C -0.160 176.369 176.600 -0.118 0.000 0.916 321 E CA -0.614 55.714 56.400 -0.122 0.000 0.774 321 E CB 2.032 31.685 29.700 -0.079 0.000 1.128 321 E HN 0.572 nan 8.360 nan 0.000 0.403 322 E N 1.484 121.642 120.200 -0.070 0.000 2.299 322 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 322 E C -0.088 176.488 176.600 -0.040 0.000 0.998 322 E CA 0.626 56.992 56.400 -0.056 0.000 0.851 322 E CB 0.314 29.992 29.700 -0.037 0.000 0.795 322 E HN 0.369 nan 8.360 nan 0.000 0.492 323 K N 1.529 121.910 120.400 -0.032 0.000 2.319 323 K HA 0.068 4.387 4.320 -0.001 0.000 0.265 323 K C 0.570 177.165 176.600 -0.009 0.000 1.000 323 K CA 0.020 56.296 56.287 -0.018 0.000 0.943 323 K CB 0.132 32.623 32.500 -0.016 0.000 0.950 323 K HN -0.018 nan 8.250 nan 0.000 0.485 324 T N -0.592 113.965 114.554 0.005 0.000 2.937 324 T HA -0.080 4.269 4.350 -0.001 0.000 0.316 324 T C 1.007 175.745 174.700 0.063 0.000 1.079 324 T CA -0.473 61.649 62.100 0.036 0.000 1.131 324 T CB 0.201 69.089 68.868 0.034 0.000 1.000 324 T HN 0.514 nan 8.240 nan 0.000 0.549 325 F N 2.633 122.544 119.950 -0.065 0.000 2.063 325 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 325 F C 2.027 177.791 175.800 -0.060 0.000 1.109 325 F CA 1.517 59.464 58.000 -0.090 0.000 1.212 325 F CB -0.712 38.208 39.000 -0.134 0.000 0.973 325 F HN 0.612 nan 8.300 nan 0.000 0.480 326 L N -0.097 121.035 121.223 -0.151 0.000 2.051 326 L HA -0.304 4.035 4.340 -0.001 0.000 0.214 326 L C 2.513 179.302 176.870 -0.136 0.000 1.076 326 L CA 2.020 56.764 54.840 -0.160 0.000 0.758 326 L CB -0.690 41.373 42.059 0.008 0.000 0.890 326 L HN 0.295 nan 8.230 nan 0.000 0.433 327 E N -0.780 119.373 120.200 -0.079 0.000 2.015 327 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 327 E C 2.216 178.775 176.600 -0.067 0.000 0.991 327 E CA 1.364 57.734 56.400 -0.050 0.000 0.802 327 E CB -0.099 29.587 29.700 -0.023 0.000 0.759 327 E HN 0.191 nan 8.360 nan 0.000 0.447 328 V N 1.086 120.955 119.914 -0.076 0.000 2.252 328 V HA -0.335 3.784 4.120 -0.001 0.000 0.255 328 V C 2.375 178.409 176.094 -0.099 0.000 1.071 328 V CA 1.881 64.140 62.300 -0.068 0.000 1.050 328 V CB -0.587 31.216 31.823 -0.033 0.000 0.654 328 V HN 0.170 nan 8.190 nan 0.000 0.448 329 V N -0.186 119.592 119.914 -0.228 0.000 2.343 329 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 329 V C 2.618 178.703 176.094 -0.015 0.000 1.051 329 V CA 1.923 64.127 62.300 -0.159 0.000 1.036 329 V CB -1.274 30.385 31.823 -0.273 0.000 0.654 329 V HN 0.594 nan 8.190 nan 0.000 0.451 330 A N 0.000 122.807 122.820 -0.022 0.000 1.842 330 A HA -0.358 3.961 4.320 -0.001 0.000 0.217 330 A C 2.198 179.791 177.584 0.015 0.000 1.206 330 A CA 2.411 54.458 52.037 0.017 0.000 0.630 330 A CB -0.902 18.100 19.000 0.004 0.000 0.839 330 A HN 0.568 nan 8.150 nan 0.000 0.447 331 E N -0.079 120.121 120.200 0.000 0.000 2.164 331 E HA -0.270 4.079 4.350 -0.001 0.000 0.206 331 E C 2.178 178.787 176.600 0.015 0.000 1.032 331 E CA 2.288 58.691 56.400 0.005 0.000 0.832 331 E CB -0.180 29.519 29.700 -0.001 0.000 0.742 331 E HN 0.794 nan 8.360 nan 0.000 0.460 332 S N -0.373 115.339 115.700 0.021 0.000 2.447 332 S HA -0.083 4.386 4.470 -0.001 0.000 0.233 332 S C 1.604 176.229 174.600 0.042 0.000 1.006 332 S CA 0.779 59.001 58.200 0.036 0.000 0.957 332 S CB -0.135 63.095 63.200 0.050 0.000 0.773 332 S HN 0.295 nan 8.310 nan 0.000 0.507 333 L N 1.108 122.357 121.223 0.043 0.000 2.685 333 L HA 0.431 4.771 4.340 -0.001 0.000 0.233 333 L C 1.503 178.386 176.870 0.021 0.000 1.173 333 L CA 0.094 54.954 54.840 0.034 0.000 0.961 333 L CB -0.631 41.452 42.059 0.040 0.000 1.217 333 L HN 0.494 nan 8.230 nan 0.000 0.478 334 G N 1.015 109.826 108.800 0.018 0.000 2.179 334 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 334 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 334 G C -0.017 174.890 174.900 0.011 0.000 1.010 334 G CA 0.046 45.153 45.100 0.011 0.000 0.736 334 G HN 0.295 nan 8.290 nan 0.000 0.513 335 L N -0.652 120.580 121.223 0.016 0.000 2.296 335 L HA 0.417 4.756 4.340 -0.001 0.000 0.286 335 L C 1.744 178.622 176.870 0.013 0.000 1.023 335 L CA -0.820 54.030 54.840 0.018 0.000 0.812 335 L CB 1.403 43.481 42.059 0.031 0.000 1.223 335 L HN 0.134 nan 8.230 nan 0.000 0.421 336 K N 2.550 122.956 120.400 0.010 0.000 2.127 336 K HA -0.211 4.108 4.320 -0.001 0.000 0.212 336 K C -0.052 176.553 176.600 0.008 0.000 1.050 336 K CA 1.936 58.227 56.287 0.007 0.000 0.929 336 K CB 0.100 32.603 32.500 0.005 0.000 0.715 336 K HN 0.642 nan 8.250 nan 0.000 0.457 337 K N -2.138 118.270 120.400 0.013 0.000 3.120 337 K HA 0.043 4.362 4.320 -0.001 0.000 0.337 337 K C -1.652 174.961 176.600 0.022 0.000 1.147 337 K CA -0.672 55.623 56.287 0.014 0.000 0.901 337 K CB -0.130 32.374 32.500 0.007 0.000 1.386 337 K HN -0.089 nan 8.250 nan 0.000 0.391 338 L N 2.594 123.832 121.223 0.024 0.000 2.326 338 L HA 0.447 4.786 4.340 -0.001 0.000 0.278 338 L C 0.544 177.422 176.870 0.013 0.000 1.092 338 L CA -0.842 54.017 54.840 0.032 0.000 0.810 338 L CB 0.985 43.067 42.059 0.038 0.000 1.153 338 L HN 0.528 nan 8.230 nan 0.000 0.439 339 R N 1.917 122.424 120.500 0.012 0.000 2.537 339 R HA 0.389 4.728 4.340 -0.001 0.000 0.280 339 R C -0.999 175.289 176.300 -0.020 0.000 1.058 339 R CA -0.155 55.943 56.100 -0.003 0.000 1.057 339 R CB 0.853 31.152 30.300 -0.003 0.000 0.973 339 R HN 0.338 nan 8.270 nan 0.000 0.438 340 V N 3.765 123.664 119.914 -0.024 0.000 2.686 340 V HA 0.285 4.405 4.120 -0.001 0.000 0.306 340 V C -0.511 175.562 176.094 -0.035 0.000 1.065 340 V CA -0.890 61.387 62.300 -0.039 0.000 0.894 340 V CB 2.136 33.946 31.823 -0.021 0.000 1.004 340 V HN 0.412 nan 8.190 nan 0.000 0.424 341 V N 4.344 124.229 119.914 -0.049 0.000 2.417 341 V HA 0.436 4.555 4.120 -0.001 0.000 0.291 341 V C 0.070 176.150 176.094 -0.024 0.000 1.024 341 V CA -0.589 61.687 62.300 -0.040 0.000 0.861 341 V CB 1.723 33.510 31.823 -0.060 0.000 0.985 341 V HN 0.970 nan 8.190 nan 0.000 0.436 342 E N 2.988 123.190 120.200 0.003 0.000 2.277 342 E HA 0.541 4.891 4.350 -0.001 0.000 0.274 342 E C -0.000 176.628 176.600 0.046 0.000 1.022 342 E CA -0.498 55.914 56.400 0.020 0.000 0.853 342 E CB 1.808 31.515 29.700 0.012 0.000 1.086 342 E HN 0.771 nan 8.360 nan 0.000 0.397 343 T N -0.717 113.872 114.554 0.059 0.000 2.292 343 T HA 0.440 4.789 4.350 -0.001 0.000 0.205 343 T C 0.927 175.666 174.700 0.066 0.000 0.863 343 T CA -0.245 61.886 62.100 0.053 0.000 1.243 343 T CB -0.367 68.526 68.868 0.042 0.000 3.036 343 T HN 0.475 nan 8.240 nan 0.000 0.446 350 A N 0.762 123.558 122.820 -0.040 0.000 2.901 350 A HA 0.533 4.852 4.320 -0.001 0.000 0.212 350 A C 0.845 178.421 177.584 -0.013 0.000 2.026 350 A CA 0.919 52.953 52.037 -0.005 0.000 0.806 350 A CB -0.036 18.991 19.000 0.044 0.000 1.353 350 A HN 0.227 nan 8.150 nan 0.000 0.496 351 E N -0.008 120.197 120.200 0.009 0.000 2.815 351 E HA 0.173 4.522 4.350 -0.001 0.000 0.211 351 E C -0.324 176.216 176.600 -0.101 0.000 1.004 351 E CA -0.299 56.108 56.400 0.013 0.000 1.173 351 E CB 0.413 30.170 29.700 0.094 0.000 1.163 351 E HN 0.293 nan 8.360 nan 0.000 0.449 352 R N 1.745 122.009 120.500 -0.393 0.000 2.399 352 R HA -0.013 4.326 4.340 -0.001 0.000 0.324 352 R C 0.975 177.103 176.300 -0.287 0.000 1.030 352 R CA 0.274 55.922 56.100 -0.754 0.000 0.984 352 R CB 0.247 30.151 30.300 -0.659 0.000 0.961 352 R HN 0.343 nan 8.270 nan 0.000 0.433 353 E N 2.626 122.727 120.200 -0.165 0.000 2.051 353 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 353 E C 0.093 176.676 176.600 -0.028 0.000 0.991 353 E CA 1.363 57.739 56.400 -0.041 0.000 0.799 353 E CB 0.305 30.019 29.700 0.023 0.000 0.748 353 E HN 0.680 nan 8.360 nan 0.000 0.449 354 Q N -1.497 118.284 119.800 -0.032 0.000 2.462 354 Q HA 0.179 4.518 4.340 -0.001 0.000 0.285 354 Q C -1.391 174.637 176.000 0.046 0.000 1.035 354 Q CA -0.953 54.870 55.803 0.033 0.000 0.799 354 Q CB 0.643 29.421 28.738 0.066 0.000 1.452 354 Q HN 0.101 nan 8.270 nan 0.000 0.404 355 W N 3.708 124.987 121.300 -0.036 0.000 2.193 355 W HA 0.317 4.976 4.660 -0.001 0.000 0.338 355 W C -0.961 175.571 176.519 0.022 0.000 1.310 355 W CA 1.320 58.655 57.345 -0.016 0.000 1.243 355 W CB 0.730 30.192 29.460 0.004 0.000 1.165 355 W HN 0.861 nan 8.180 nan 0.000 0.566 356 D N 3.628 123.379 120.400 -1.083 0.000 2.663 356 D HA 0.141 4.781 4.640 -0.001 0.000 0.233 356 D C -2.036 173.553 176.300 -1.185 0.000 1.240 356 D CA -0.739 52.632 54.000 -1.049 0.000 0.774 356 D CB 1.355 41.950 40.800 -0.340 0.000 1.443 356 D HN 0.302 nan 8.370 nan 0.000 0.441 357 D N 0.330 120.216 120.400 -0.856 0.000 2.453 357 D HA 0.415 5.054 4.640 -0.001 0.000 0.238 357 D C 0.738 176.933 176.300 -0.175 0.000 1.088 357 D CA -0.533 53.218 54.000 -0.416 0.000 0.854 357 D CB 1.652 42.310 40.800 -0.236 0.000 1.076 357 D HN 0.579 nan 8.370 nan 0.000 0.533 358 G N 3.309 112.041 108.800 -0.114 0.000 2.880 358 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.209 358 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.209 358 G C 0.878 175.732 174.900 -0.076 0.000 1.157 358 G CA -0.151 44.904 45.100 -0.075 0.000 0.779 358 G HN 0.407 nan 8.290 nan 0.000 0.539 359 N N 0.590 119.249 118.700 -0.068 0.000 2.294 359 N HA 0.011 4.751 4.740 -0.001 0.000 0.248 359 N C 0.520 175.966 175.510 -0.107 0.000 1.300 359 N CA 0.018 53.018 53.050 -0.084 0.000 0.925 359 N CB 0.101 38.558 38.487 -0.050 0.000 1.188 359 N HN 0.201 nan 8.380 nan 0.000 0.512 360 N N -0.944 117.675 118.700 -0.135 0.000 2.782 360 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 360 N C -0.514 174.954 175.510 -0.070 0.000 1.101 360 N CA 0.054 53.037 53.050 -0.113 0.000 0.764 360 N CB -0.905 37.543 38.487 -0.066 0.000 1.122 360 N HN 0.378 nan 8.380 nan 0.000 0.561 361 V N -1.345 118.513 119.914 -0.093 0.000 2.715 361 V HA 0.500 4.620 4.120 -0.001 0.000 0.299 361 V C 0.936 177.071 176.094 0.069 0.000 1.054 361 V CA -0.466 61.802 62.300 -0.052 0.000 1.077 361 V CB 1.724 33.511 31.823 -0.061 0.000 0.972 361 V HN 0.016 nan 8.190 nan 0.000 0.484 362 V N 5.463 125.446 119.914 0.115 0.000 2.509 362 V HA 0.371 4.491 4.120 -0.001 0.000 0.284 362 V C 0.331 176.505 176.094 0.133 0.000 1.047 362 V CA -0.302 62.113 62.300 0.192 0.000 0.952 362 V CB 1.240 33.187 31.823 0.206 0.000 0.988 362 V HN 1.230 nan 8.190 nan 0.000 0.469 363 C N 6.714 126.095 119.300 0.135 0.000 2.514 363 C HA 0.311 4.770 4.460 -0.001 0.000 0.392 363 C C 1.680 176.704 174.990 0.058 0.000 1.294 363 C CA -0.434 58.634 59.018 0.084 0.000 1.957 363 C CB 0.028 27.817 27.740 0.082 0.000 2.541 363 C HN 0.938 nan 8.230 nan 0.000 0.569 364 L N 2.254 123.495 121.223 0.030 0.000 2.307 364 L HA 0.150 4.489 4.340 -0.001 0.000 0.211 364 L C 0.949 177.819 176.870 -0.001 0.000 1.099 364 L CA 0.856 55.697 54.840 0.003 0.000 0.816 364 L CB -0.307 41.741 42.059 -0.017 0.000 0.952 364 L HN 0.884 nan 8.230 nan 0.000 0.455 365 E N -1.931 118.272 120.200 0.006 0.000 2.412 365 E HA 0.190 4.539 4.350 -0.001 0.000 0.283 365 E C -2.898 173.702 176.600 0.000 0.000 1.160 365 E CA -1.514 54.885 56.400 -0.001 0.000 0.918 365 E CB 0.483 30.178 29.700 -0.010 0.000 1.194 365 E HN -0.317 nan 8.360 nan 0.000 0.428 366 P HA 0.048 nan 4.420 nan 0.000 0.259 366 P C 0.751 178.049 177.300 -0.003 0.000 1.163 366 P CA 2.439 65.535 63.100 -0.007 0.000 0.760 366 P CB 0.304 31.995 31.700 -0.015 0.000 0.762 367 G N 1.519 110.321 108.800 0.002 0.000 2.162 367 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.260 367 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.260 367 G C -0.064 174.835 174.900 -0.002 0.000 0.976 367 G CA -0.074 45.026 45.100 -0.001 0.000 0.655 367 G HN 0.547 nan 8.290 nan 0.000 0.533 368 V N 0.118 120.033 119.914 0.002 0.000 2.443 368 V HA 0.782 4.902 4.120 -0.001 0.000 0.293 368 V C -0.260 175.841 176.094 0.012 0.000 1.021 368 V CA -0.641 61.659 62.300 0.001 0.000 0.848 368 V CB 1.883 33.702 31.823 -0.005 0.000 0.998 368 V HN 0.413 nan 8.190 nan 0.000 0.424 369 V N 5.064 124.986 119.914 0.014 0.000 3.087 369 V HA 0.590 4.709 4.120 -0.001 0.000 0.306 369 V C -1.039 175.076 176.094 0.035 0.000 1.187 369 V CA -0.483 61.834 62.300 0.027 0.000 0.999 369 V CB 3.034 34.869 31.823 0.019 0.000 1.049 369 V HN 0.550 nan 8.190 nan 0.000 0.431 370 V N 3.814 123.765 119.914 0.062 0.000 2.384 370 V HA 0.925 5.045 4.120 -0.001 0.000 0.287 370 V C 0.532 176.631 176.094 0.009 0.000 1.020 370 V CA 0.477 62.828 62.300 0.085 0.000 0.850 370 V CB 1.193 33.148 31.823 0.220 0.000 0.987 370 V HN 1.069 nan 8.190 nan 0.000 0.436 371 G N 2.879 111.666 108.800 -0.022 0.000 2.949 371 G HA2 0.569 4.529 3.960 -0.001 0.000 0.285 371 G HA3 0.569 4.529 3.960 -0.001 0.000 0.285 371 G C -1.585 173.292 174.900 -0.038 0.000 1.395 371 G CA -0.708 44.320 45.100 -0.119 0.000 0.901 371 G HN 0.442 nan 8.290 nan 0.000 0.519 372 Y N 0.962 121.257 120.300 -0.008 0.000 2.319 372 Y HA 0.118 4.667 4.550 -0.001 0.000 0.328 372 Y C 1.836 177.737 175.900 0.002 0.000 1.133 372 Y CA -0.529 57.567 58.100 -0.006 0.000 1.265 372 Y CB 1.581 40.033 38.460 -0.013 0.000 1.218 372 Y HN 0.761 nan 8.280 nan 0.000 0.508 373 D N 2.249 122.771 120.400 0.202 0.000 2.126 373 D HA -0.326 4.313 4.640 -0.001 0.000 0.190 373 D C 1.668 178.015 176.300 0.079 0.000 1.001 373 D CA 2.010 56.072 54.000 0.103 0.000 0.841 373 D CB -0.363 40.480 40.800 0.072 0.000 0.949 373 D HN 0.663 nan 8.370 nan 0.000 0.446 374 R N 0.307 120.848 120.500 0.068 0.000 2.159 374 R HA -0.033 4.306 4.340 -0.001 0.000 0.237 374 R C 0.648 176.979 176.300 0.051 0.000 1.131 374 R CA 1.041 57.169 56.100 0.046 0.000 0.982 374 R CB -0.946 29.365 30.300 0.019 0.000 0.868 374 R HN 0.057 nan 8.270 nan 0.000 0.453 375 N N 1.649 120.388 118.700 0.066 0.000 3.254 375 N HA -0.030 4.709 4.740 -0.001 0.000 0.308 375 N C 0.291 175.824 175.510 0.038 0.000 1.281 375 N CA 0.853 53.923 53.050 0.034 0.000 1.212 375 N CB 0.935 39.438 38.487 0.026 0.000 1.478 375 N HN 0.537 nan 8.380 nan 0.000 0.548 376 T N -2.951 111.634 114.554 0.053 0.000 2.951 376 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 376 T C 1.768 176.503 174.700 0.059 0.000 1.073 376 T CA 0.638 62.768 62.100 0.050 0.000 1.134 376 T CB -0.292 68.608 68.868 0.054 0.000 0.884 376 T HN 0.395 nan 8.240 nan 0.000 0.479 377 Y N 2.235 122.516 120.300 -0.032 0.000 2.184 377 Y HA -0.007 4.543 4.550 -0.001 0.000 0.290 377 Y C 2.599 178.473 175.900 -0.043 0.000 1.129 377 Y CA 1.876 59.955 58.100 -0.035 0.000 1.144 377 Y CB -0.650 37.785 38.460 -0.043 0.000 0.995 377 Y HN 0.186 nan 8.280 nan 0.000 0.513 378 T N 0.889 115.432 114.554 -0.018 0.000 2.674 378 T HA -0.185 4.164 4.350 -0.001 0.000 0.265 378 T C 1.563 176.180 174.700 -0.139 0.000 1.039 378 T CA 1.678 63.711 62.100 -0.111 0.000 1.150 378 T CB -0.430 68.423 68.868 -0.026 0.000 0.864 378 T HN 0.299 nan 8.240 nan 0.000 0.427 379 N N 0.567 119.220 118.700 -0.078 0.000 2.443 379 N HA -0.041 4.699 4.740 -0.001 0.000 0.184 379 N C 1.866 177.326 175.510 -0.083 0.000 1.037 379 N CA 0.867 53.880 53.050 -0.061 0.000 0.896 379 N CB -0.465 38.009 38.487 -0.021 0.000 0.959 379 N HN 0.378 nan 8.380 nan 0.000 0.442 380 T N 0.663 115.141 114.554 -0.126 0.000 2.851 380 T HA 0.072 4.422 4.350 -0.001 0.000 0.262 380 T C 2.055 176.657 174.700 -0.162 0.000 1.043 380 T CA 0.469 62.488 62.100 -0.135 0.000 1.140 380 T CB -0.080 68.695 68.868 -0.155 0.000 0.872 380 T HN 0.104 nan 8.240 nan 0.000 0.446 381 L N 0.552 121.631 121.223 -0.240 0.000 1.994 381 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 381 L C 2.396 179.192 176.870 -0.122 0.000 1.071 381 L CA 0.786 55.505 54.840 -0.201 0.000 0.745 381 L CB -0.746 41.166 42.059 -0.245 0.000 0.892 381 L HN 0.166 nan 8.230 nan 0.000 0.431 382 L N -0.098 121.059 121.223 -0.109 0.000 2.054 382 L HA -0.306 4.034 4.340 -0.001 0.000 0.220 382 L C 2.780 179.615 176.870 -0.059 0.000 1.081 382 L CA 1.873 56.669 54.840 -0.073 0.000 0.780 382 L CB -0.927 41.094 42.059 -0.062 0.000 0.893 382 L HN 0.222 nan 8.230 nan 0.000 0.438 383 R N -1.144 119.319 120.500 -0.062 0.000 2.066 383 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 383 R C 2.275 178.546 176.300 -0.048 0.000 1.131 383 R CA 1.228 57.299 56.100 -0.048 0.000 0.955 383 R CB -0.284 29.989 30.300 -0.045 0.000 0.851 383 R HN 0.179 nan 8.270 nan 0.000 0.432 384 K N 0.972 121.334 120.400 -0.063 0.000 2.020 384 K HA -0.120 4.199 4.320 -0.001 0.000 0.212 384 K C 1.663 178.236 176.600 -0.044 0.000 1.050 384 K CA 1.802 58.056 56.287 -0.056 0.000 0.929 384 K CB -0.338 32.118 32.500 -0.072 0.000 0.714 384 K HN 0.181 nan 8.250 nan 0.000 0.443 385 A N -0.460 122.330 122.820 -0.049 0.000 2.247 385 A HA 0.205 4.524 4.320 -0.001 0.000 0.205 385 A C 1.051 178.619 177.584 -0.028 0.000 1.261 385 A CA 0.935 52.950 52.037 -0.036 0.000 0.853 385 A CB -1.072 17.904 19.000 -0.039 0.000 0.793 385 A HN 0.523 nan 8.150 nan 0.000 0.487 386 G N -1.697 107.086 108.800 -0.028 0.000 2.137 386 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.237 386 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.237 386 G C 0.012 174.901 174.900 -0.018 0.000 1.002 386 G CA 0.119 45.206 45.100 -0.021 0.000 0.702 386 G HN 0.911 nan 8.290 nan 0.000 0.515 387 V N -0.071 119.830 119.914 -0.021 0.000 2.532 387 V HA 0.510 4.629 4.120 -0.001 0.000 0.295 387 V C 0.725 176.809 176.094 -0.017 0.000 1.041 387 V CA -0.900 61.390 62.300 -0.016 0.000 0.926 387 V CB 1.978 33.791 31.823 -0.017 0.000 0.992 387 V HN 0.383 nan 8.190 nan 0.000 0.457 388 E N 2.418 122.612 120.200 -0.012 0.000 2.180 388 E HA 0.338 4.688 4.350 -0.001 0.000 0.283 388 E C -1.301 175.295 176.600 -0.006 0.000 1.061 388 E CA -0.267 56.127 56.400 -0.010 0.000 0.861 388 E CB 1.264 30.958 29.700 -0.009 0.000 1.056 388 E HN 0.521 nan 8.360 nan 0.000 0.407 389 V N 7.219 127.130 119.914 -0.006 0.000 2.328 389 V HA 0.285 4.404 4.120 -0.001 0.000 0.278 389 V C 0.221 176.321 176.094 0.010 0.000 1.021 389 V CA -0.526 61.774 62.300 -0.000 0.000 0.838 389 V CB 0.982 32.801 31.823 -0.008 0.000 0.999 389 V HN 0.638 nan 8.190 nan 0.000 0.447 390 I N 4.990 125.573 120.570 0.021 0.000 2.428 390 I HA 0.416 4.586 4.170 -0.001 0.000 0.289 390 I C 0.825 176.977 176.117 0.058 0.000 1.019 390 I CA 0.136 61.455 61.300 0.032 0.000 1.351 390 I CB 1.848 39.866 38.000 0.029 0.000 1.412 390 I HN 0.730 nan 8.210 nan 0.000 0.513 391 T N 5.172 119.765 114.554 0.066 0.000 2.950 391 T HA 0.820 5.170 4.350 -0.001 0.000 0.288 391 T C -0.311 174.466 174.700 0.129 0.000 1.035 391 T CA -0.703 61.456 62.100 0.099 0.000 1.028 391 T CB 2.121 71.041 68.868 0.088 0.000 1.109 391 T HN 0.549 nan 8.240 nan 0.000 0.514 392 I N -2.302 118.378 120.570 0.184 0.000 3.354 392 I HA 0.672 4.842 4.170 -0.001 0.000 0.316 392 I C -0.771 175.453 176.117 0.177 0.000 1.182 392 I CA -1.163 60.248 61.300 0.185 0.000 0.942 392 I CB 1.748 39.898 38.000 0.250 0.000 1.299 392 I HN 0.659 nan 8.210 nan 0.000 0.473 393 S N 1.158 116.919 115.700 0.103 0.000 2.448 393 S HA 0.533 5.003 4.470 -0.001 0.000 0.279 393 S C 0.955 175.470 174.600 -0.143 0.000 1.195 393 S CA 0.180 58.385 58.200 0.009 0.000 1.051 393 S CB 0.949 64.151 63.200 0.005 0.000 0.948 393 S HN 0.760 nan 8.310 nan 0.000 0.493 394 A N 4.394 127.013 122.820 -0.336 0.000 2.015 394 A HA 0.008 4.327 4.320 -0.001 0.000 0.219 394 A C 2.322 179.703 177.584 -0.339 0.000 1.163 394 A CA 1.552 53.137 52.037 -0.754 0.000 0.646 394 A CB -0.804 17.770 19.000 -0.711 0.000 0.806 394 A HN 0.764 nan 8.150 nan 0.000 0.448 395 S N -0.532 115.078 115.700 -0.149 0.000 2.399 395 S HA -0.222 4.247 4.470 -0.001 0.000 0.235 395 S C 1.818 176.414 174.600 -0.006 0.000 1.063 395 S CA 1.964 60.138 58.200 -0.042 0.000 1.070 395 S CB -0.147 63.065 63.200 0.020 0.000 0.904 395 S HN 0.700 nan 8.310 nan 0.000 0.456 396 E N -0.840 119.356 120.200 -0.007 0.000 2.357 396 E HA 0.223 4.573 4.350 -0.001 0.000 0.202 396 E C 1.992 178.630 176.600 0.064 0.000 0.855 396 E CA -0.047 56.388 56.400 0.059 0.000 1.048 396 E CB -0.742 29.006 29.700 0.080 0.000 1.037 396 E HN 0.236 nan 8.360 nan 0.000 0.499 397 L N 1.273 122.518 121.223 0.036 0.000 2.043 397 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 397 L C 2.249 179.198 176.870 0.132 0.000 1.075 397 L CA 2.258 57.166 54.840 0.114 0.000 0.752 397 L CB -1.402 40.752 42.059 0.158 0.000 0.891 397 L HN 0.257 nan 8.230 nan 0.000 0.432 398 G N -1.751 106.975 108.800 -0.124 0.000 2.572 398 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.216 398 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.216 398 G C 1.623 176.537 174.900 0.023 0.000 1.133 398 G CA -0.120 44.913 45.100 -0.111 0.000 0.791 398 G HN 0.226 nan 8.290 nan 0.000 0.538 399 R N 0.729 121.244 120.500 0.024 0.000 2.323 399 R HA 0.010 4.349 4.340 -0.001 0.000 0.198 399 R C 2.298 178.618 176.300 0.034 0.000 0.988 399 R CA 0.569 56.695 56.100 0.043 0.000 1.041 399 R CB -0.145 30.196 30.300 0.067 0.000 0.926 399 R HN 0.305 nan 8.270 nan 0.000 0.476 400 G N 0.618 109.472 108.800 0.090 0.000 2.848 400 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.208 400 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.208 400 G C 0.329 175.209 174.900 -0.032 0.000 1.152 400 G CA -0.412 44.696 45.100 0.013 0.000 0.789 400 G HN 0.245 nan 8.290 nan 0.000 0.531 401 R N -0.782 119.700 120.500 -0.030 0.000 3.127 401 R HA -0.140 4.199 4.340 -0.001 0.000 0.247 401 R C 0.262 176.470 176.300 -0.154 0.000 0.896 401 R CA 0.735 56.789 56.100 -0.077 0.000 0.624 401 R CB -1.804 28.405 30.300 -0.151 0.000 1.154 401 R HN 0.704 nan 8.270 nan 0.000 0.474 402 G N -1.055 107.749 108.800 0.006 0.000 2.503 402 G HA2 0.488 4.448 3.960 -0.001 0.000 0.305 402 G HA3 0.488 4.448 3.960 -0.001 0.000 0.305 402 G C -0.332 174.660 174.900 0.153 0.000 1.575 402 G CA -0.187 44.876 45.100 -0.062 0.000 0.890 402 G HN 0.383 nan 8.290 nan 0.000 0.612 403 G N -0.333 108.447 108.800 -0.033 0.000 2.971 403 G HA2 0.610 4.569 3.960 -0.001 0.000 0.235 403 G HA3 0.610 4.569 3.960 -0.001 0.000 0.235 403 G C 1.360 176.088 174.900 -0.287 0.000 1.351 403 G CA 0.334 45.226 45.100 -0.346 0.000 1.039 403 G HN 1.482 nan 8.290 nan 0.000 0.563 404 G N -1.377 107.153 108.800 -0.451 0.000 2.507 404 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.221 404 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.221 404 G C 0.949 175.848 174.900 -0.001 0.000 1.119 404 G CA 0.983 45.886 45.100 -0.329 0.000 0.751 404 G HN 0.605 nan 8.290 nan 0.000 0.574 408 T N -1.140 113.531 114.554 0.196 0.000 2.887 408 T HA 0.597 4.946 4.350 -0.001 0.000 0.288 408 T C -0.651 174.106 174.700 0.096 0.000 1.021 408 T CA -0.763 61.436 62.100 0.166 0.000 1.000 408 T CB 2.771 71.736 68.868 0.161 0.000 1.034 408 T HN 0.301 nan 8.240 nan 0.000 0.467 409 C N 4.854 124.227 119.300 0.121 0.000 2.437 409 C HA 0.594 5.053 4.460 -0.001 0.000 0.307 409 C C -2.904 172.153 174.990 0.111 0.000 1.093 409 C CA -1.864 57.239 59.018 0.143 0.000 1.463 409 C CB -0.541 27.330 27.740 0.219 0.000 1.926 409 C HN 0.744 nan 8.230 nan 0.000 0.420 410 P HA 0.306 nan 4.420 nan 0.000 0.271 410 P C 0.315 177.524 177.300 -0.152 0.000 1.216 410 P CA 0.275 63.362 63.100 -0.023 0.000 0.771 410 P CB 0.713 32.411 31.700 -0.004 0.000 0.864 411 I N 1.224 121.595 120.570 -0.332 0.000 3.812 411 I HA 0.076 4.245 4.170 -0.001 0.000 0.292 411 I C 0.019 175.815 176.117 -0.535 0.000 1.206 411 I CA 0.392 61.221 61.300 -0.785 0.000 1.370 411 I CB 0.519 38.053 38.000 -0.777 0.000 1.328 411 I HN 0.016 nan 8.210 nan 0.000 0.453 412 V N 2.713 122.451 119.914 -0.294 0.000 2.376 412 V HA 0.460 4.579 4.120 -0.001 0.000 0.287 412 V C -0.479 175.582 176.094 -0.056 0.000 1.015 412 V CA -0.518 61.691 62.300 -0.151 0.000 0.834 412 V CB 1.601 33.340 31.823 -0.139 0.000 1.001 412 V HN 0.214 nan 8.190 nan 0.000 0.428 413 R N 3.063 123.579 120.500 0.026 0.000 2.515 413 R HA 0.391 4.730 4.340 -0.001 0.000 0.291 413 R C -1.195 175.197 176.300 0.153 0.000 1.046 413 R CA -0.628 55.508 56.100 0.059 0.000 0.914 413 R CB 1.541 31.865 30.300 0.039 0.000 1.191 413 R HN 0.680 nan 8.270 nan 0.000 0.435 414 D N 5.502 125.958 120.400 0.092 0.000 2.382 414 D HA 0.129 4.769 4.640 -0.001 0.000 0.240 414 D C -1.981 174.378 176.300 0.098 0.000 1.146 414 D CA -0.974 53.073 54.000 0.078 0.000 0.897 414 D CB 0.792 41.600 40.800 0.014 0.000 1.197 414 D HN 0.354 nan 8.370 nan 0.000 0.432 415 P HA 0.197 nan 4.420 nan 0.000 0.275 415 P C -0.223 177.094 177.300 0.028 0.000 1.266 415 P CA -0.425 62.727 63.100 0.087 0.000 0.793 415 P CB 0.518 32.241 31.700 0.039 0.000 1.074 416 I N -2.413 118.166 120.570 0.016 0.000 2.315 416 I HA 0.486 4.655 4.170 -0.001 0.000 0.291 416 I C 0.174 176.284 176.117 -0.011 0.000 1.006 416 I CA -0.373 60.921 61.300 -0.009 0.000 1.265 416 I CB 0.175 38.157 38.000 -0.030 0.000 1.387 416 I HN 0.266 nan 8.210 nan 0.000 0.475 417 D N 0.000 120.391 120.400 -0.015 0.000 6.856 417 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 417 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 417 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 417 D HN 0.000 nan 8.370 nan 0.000 0.683