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 3eut_1_D DATA FIRST_RESID 10 DATA SEQUENCE LGLSITGLGV QYPPYSLGPD AIDILSKRYH PESPAMKKVL AINRYTGIDQ DATA SEQUENCE RSSIGNPDHP LVNKPNPPTV KELHEVFMSD GVPLAVEASR KAMAEARLVP DATA SEQUENCE AQITHMVSTT CTDSANPGYD HYVAKELGLS DRLEKVLLHG IGXSGGLAAL DATA SEQUENCE RTAANLCLGH TARGKPARIL VLALEVSTTM VRSELESIDA LQETRIGIAL DATA SEQUENCE FSDCASAVIL SNGIGEAPGK PAIYDLLGWE NRVIPDSEHD LGFDVDPMGW DATA SEQUENCE KVVLSPRVPV LAKASLQPTY ADLLSSLQDQ LPSSYQKPAD FDWAMHPGGA DATA SEQUENCE TILSGAESAM GLTPEHMRAS YDRYINHGNS SSATIFSVLN RLREKDMDAL DATA SEQUENCE APGGKVKEYV VGCAFGPGIN VEMCMLKRR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.904 176.870 0.057 0.000 1.165 10 L CA 0.000 54.870 54.840 0.050 0.000 0.813 10 L CB 0.000 42.106 42.059 0.078 0.000 0.961 11 G N 2.080 110.907 108.800 0.046 0.000 2.160 11 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.251 11 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.251 11 G C -0.062 174.862 174.900 0.040 0.000 1.008 11 G CA 0.492 45.614 45.100 0.037 0.000 0.724 11 G HN 0.191 nan 8.290 nan 0.000 0.514 12 L N 1.337 122.595 121.223 0.058 0.000 2.282 12 L HA 0.703 5.041 4.340 -0.003 0.000 0.288 12 L C 0.554 177.450 176.870 0.043 0.000 1.033 12 L CA -0.154 54.717 54.840 0.052 0.000 0.807 12 L CB 1.853 43.967 42.059 0.091 0.000 1.209 12 L HN 0.415 nan 8.230 nan 0.000 0.423 13 S N 2.508 118.219 115.700 0.018 0.000 2.556 13 S HA 0.643 5.111 4.470 -0.003 0.000 0.271 13 S C -0.749 173.852 174.600 0.001 0.000 1.135 13 S CA -0.891 57.321 58.200 0.020 0.000 0.858 13 S CB 1.605 64.812 63.200 0.012 0.000 1.114 13 S HN 0.414 nan 8.310 nan 0.000 0.468 14 I N 2.796 123.381 120.570 0.024 0.000 2.322 14 I HA 0.208 4.376 4.170 -0.003 0.000 0.292 14 I C 1.427 177.538 176.117 -0.010 0.000 1.060 14 I CA -0.315 60.986 61.300 0.002 0.000 1.309 14 I CB 1.248 39.282 38.000 0.056 0.000 1.415 14 I HN 1.023 nan 8.210 nan 0.000 0.492 15 T N 1.070 115.601 114.554 -0.039 0.000 3.022 15 T HA 0.317 4.665 4.350 -0.003 0.000 0.250 15 T C 0.642 175.311 174.700 -0.050 0.000 1.060 15 T CA -0.103 61.971 62.100 -0.043 0.000 1.013 15 T CB 0.437 69.283 68.868 -0.038 0.000 0.982 15 T HN 0.673 nan 8.240 nan 0.000 0.508 16 G N 0.691 109.456 108.800 -0.059 0.000 2.742 16 G HA2 0.584 4.542 3.960 -0.003 0.000 0.296 16 G HA3 0.584 4.542 3.960 -0.003 0.000 0.296 16 G C -2.167 172.687 174.900 -0.077 0.000 1.436 16 G CA -0.910 44.155 45.100 -0.059 0.000 0.928 16 G HN 0.240 nan 8.290 nan 0.000 0.520 17 L N 0.316 121.504 121.223 -0.057 0.000 2.388 17 L HA 0.923 5.261 4.340 -0.003 0.000 0.264 17 L C 0.445 177.295 176.870 -0.033 0.000 0.998 17 L CA -0.502 54.299 54.840 -0.064 0.000 0.817 17 L CB 2.599 44.645 42.059 -0.022 0.000 1.338 17 L HN 0.918 nan 8.230 nan 0.000 0.414 18 G N 0.730 109.513 108.800 -0.029 0.000 2.719 18 G HA2 0.706 4.664 3.960 -0.003 0.000 0.298 18 G HA3 0.706 4.664 3.960 -0.003 0.000 0.298 18 G C -1.979 172.914 174.900 -0.011 0.000 1.411 18 G CA -0.536 44.555 45.100 -0.014 0.000 0.991 18 G HN 0.334 nan 8.290 nan 0.000 0.509 19 V N 1.016 120.917 119.914 -0.023 0.000 2.709 19 V HA 0.668 4.786 4.120 -0.003 0.000 0.308 19 V C -0.783 175.255 176.094 -0.094 0.000 1.062 19 V CA -0.775 61.478 62.300 -0.079 0.000 0.901 19 V CB 2.003 33.781 31.823 -0.074 0.000 1.003 19 V HN 0.746 nan 8.190 nan 0.000 0.425 20 Q N 3.047 122.746 119.800 -0.168 0.000 2.337 20 Q HA 0.490 4.828 4.340 -0.003 0.000 0.260 20 Q C -1.710 174.169 176.000 -0.203 0.000 0.982 20 Q CA -0.337 55.393 55.803 -0.121 0.000 0.734 20 Q CB 1.147 29.840 28.738 -0.075 0.000 1.272 20 Q HN 0.620 nan 8.270 nan 0.000 0.461 21 Y N 4.066 124.317 120.300 -0.082 0.000 2.301 21 Y HA 0.425 4.972 4.550 -0.004 0.000 0.328 21 Y C -1.624 174.237 175.900 -0.066 0.000 1.242 21 Y CA -1.631 56.421 58.100 -0.081 0.000 1.323 21 Y CB 0.533 38.928 38.460 -0.107 0.000 1.266 21 Y HN 0.525 nan 8.280 nan 0.000 0.527 22 P HA 0.081 nan 4.420 nan 0.000 0.272 22 P C -2.306 174.935 177.300 -0.098 0.000 1.240 22 P CA -1.442 61.667 63.100 0.015 0.000 0.791 22 P CB 0.640 32.384 31.700 0.074 0.000 0.978 23 P HA -0.066 nan 4.420 nan 0.000 0.220 23 P C -0.193 176.745 177.300 -0.603 0.000 1.148 23 P CA 1.456 64.164 63.100 -0.654 0.000 0.803 23 P CB -0.220 30.780 31.700 -1.166 0.000 0.782 24 Y N -1.116 119.222 120.300 0.064 0.000 2.334 24 Y HA 0.490 5.039 4.550 -0.001 0.000 0.328 24 Y C 0.832 176.755 175.900 0.039 0.000 1.130 24 Y CA -0.768 57.361 58.100 0.048 0.000 1.163 24 Y CB 0.843 39.335 38.460 0.052 0.000 1.207 24 Y HN -0.337 nan 8.280 nan 0.000 0.471 25 S N 3.372 119.167 115.700 0.158 0.000 2.519 25 S HA 0.640 5.108 4.470 -0.003 0.000 0.309 25 S C -0.945 173.690 174.600 0.059 0.000 1.100 25 S CA -0.790 57.447 58.200 0.061 0.000 1.059 25 S CB 0.479 63.673 63.200 -0.010 0.000 1.008 25 S HN 0.465 nan 8.310 nan 0.000 0.478 26 L N 2.889 124.134 121.223 0.037 0.000 2.287 26 L HA 0.640 4.978 4.340 -0.003 0.000 0.287 26 L C 0.939 177.807 176.870 -0.004 0.000 1.022 26 L CA -0.738 54.119 54.840 0.028 0.000 0.814 26 L CB 1.199 43.283 42.059 0.041 0.000 1.217 26 L HN 0.709 nan 8.230 nan 0.000 0.420 27 G N 2.159 110.957 108.800 -0.004 0.000 2.580 27 G HA2 0.352 4.309 3.960 -0.003 0.000 0.278 27 G HA3 0.352 4.309 3.960 -0.003 0.000 0.278 27 G C -1.570 173.322 174.900 -0.013 0.000 1.212 27 G CA -1.029 44.061 45.100 -0.017 0.000 0.939 27 G HN 0.477 nan 8.290 nan 0.000 0.513 28 P HA -0.139 nan 4.420 nan 0.000 0.218 28 P C 1.080 178.378 177.300 -0.004 0.000 1.146 28 P CA 1.476 64.566 63.100 -0.018 0.000 0.813 28 P CB 0.038 31.726 31.700 -0.021 0.000 0.778 29 D N 0.547 120.947 120.400 0.001 0.000 2.221 29 D HA -0.157 4.481 4.640 -0.003 0.000 0.204 29 D C 1.858 178.168 176.300 0.018 0.000 0.982 29 D CA 1.276 55.281 54.000 0.009 0.000 0.857 29 D CB -0.783 40.022 40.800 0.008 0.000 0.934 29 D HN 0.148 nan 8.370 nan 0.000 0.475 30 A N 1.385 124.218 122.820 0.021 0.000 1.908 30 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 30 A C 2.320 179.932 177.584 0.047 0.000 1.181 30 A CA 1.053 53.111 52.037 0.035 0.000 0.627 30 A CB -0.438 18.584 19.000 0.038 0.000 0.818 30 A HN 0.147 nan 8.150 nan 0.000 0.445 31 I N 0.667 121.261 120.570 0.040 0.000 2.202 31 I HA -0.176 3.992 4.170 -0.003 0.000 0.242 31 I C 1.807 177.956 176.117 0.054 0.000 1.091 31 I CA 1.407 62.737 61.300 0.051 0.000 1.368 31 I CB -1.742 36.279 38.000 0.035 0.000 1.058 31 I HN 0.273 nan 8.210 nan 0.000 0.410 32 D N 1.190 121.612 120.400 0.036 0.000 2.133 32 D HA -0.200 4.438 4.640 -0.003 0.000 0.192 32 D C 2.263 178.585 176.300 0.036 0.000 1.001 32 D CA 1.212 55.231 54.000 0.032 0.000 0.844 32 D CB -0.221 40.590 40.800 0.019 0.000 0.944 32 D HN 0.168 nan 8.370 nan 0.000 0.447 33 I N 0.517 121.108 120.570 0.035 0.000 2.127 33 I HA -0.209 3.958 4.170 -0.003 0.000 0.241 33 I C 2.628 178.771 176.117 0.044 0.000 1.075 33 I CA 0.919 62.236 61.300 0.028 0.000 1.334 33 I CB -1.238 36.780 38.000 0.031 0.000 1.040 33 I HN 0.072 nan 8.210 nan 0.000 0.405 34 L N -0.115 121.167 121.223 0.097 0.000 2.093 34 L HA -0.182 4.155 4.340 -0.003 0.000 0.208 34 L C 2.772 179.774 176.870 0.221 0.000 1.085 34 L CA 1.322 56.276 54.840 0.189 0.000 0.755 34 L CB -0.533 41.653 42.059 0.211 0.000 0.904 34 L HN 0.250 nan 8.230 nan 0.000 0.435 35 S N 0.046 115.848 115.700 0.170 0.000 2.359 35 S HA -0.279 4.189 4.470 -0.003 0.000 0.224 35 S C 2.099 176.785 174.600 0.144 0.000 1.035 35 S CA 1.799 60.115 58.200 0.194 0.000 1.018 35 S CB -0.069 63.199 63.200 0.113 0.000 0.876 35 S HN 0.284 nan 8.310 nan 0.000 0.448 36 K N 0.209 120.641 120.400 0.055 0.000 2.097 36 K HA 0.032 4.350 4.320 -0.003 0.000 0.205 36 K C 2.538 179.086 176.600 -0.087 0.000 1.050 36 K CA 0.888 57.174 56.287 -0.001 0.000 0.938 36 K CB -0.121 32.371 32.500 -0.013 0.000 0.718 36 K HN 0.257 nan 8.250 nan 0.000 0.442 37 R N -0.993 119.401 120.500 -0.177 0.000 2.092 37 R HA -0.118 4.219 4.340 -0.003 0.000 0.231 37 R C 1.033 176.896 176.300 -0.728 0.000 1.119 37 R CA 1.590 57.392 56.100 -0.496 0.000 0.970 37 R CB 0.098 29.999 30.300 -0.664 0.000 0.864 37 R HN 0.247 nan 8.270 nan 0.000 0.440 38 Y N -2.522 117.729 120.300 -0.083 0.000 2.453 38 Y HA 0.280 4.827 4.550 -0.005 0.000 0.247 38 Y C -0.311 175.267 175.900 -0.537 0.000 1.124 38 Y CA -0.257 57.677 58.100 -0.277 0.000 1.243 38 Y CB 0.729 39.004 38.460 -0.308 0.000 1.213 38 Y HN 0.010 nan 8.280 nan 0.000 0.523 39 H N -0.288 118.839 119.070 0.094 0.000 2.806 39 H HA 0.369 4.923 4.556 -0.003 0.000 0.367 39 H C -2.398 172.948 175.328 0.030 0.000 1.136 39 H CA -2.170 53.918 56.048 0.067 0.000 1.178 39 H CB 1.737 31.543 29.762 0.073 0.000 1.718 39 H HN -0.187 nan 8.280 nan 0.000 0.540 40 P HA 0.045 nan 4.420 nan 0.000 0.273 40 P C -0.537 176.812 177.300 0.082 0.000 1.250 40 P CA -0.436 62.714 63.100 0.083 0.000 0.793 40 P CB 1.044 32.784 31.700 0.066 0.000 1.011 41 E N -0.012 120.218 120.200 0.050 0.000 2.384 41 E HA 0.287 4.635 4.350 -0.003 0.000 0.266 41 E C 0.117 176.738 176.600 0.034 0.000 1.012 41 E CA 0.215 56.638 56.400 0.039 0.000 0.901 41 E CB 0.354 30.070 29.700 0.027 0.000 0.967 41 E HN 0.477 nan 8.360 nan 0.000 0.435 42 S N 1.657 117.373 115.700 0.027 0.000 2.579 42 S HA 0.354 4.822 4.470 -0.003 0.000 0.272 42 S C -2.495 172.113 174.600 0.014 0.000 1.141 42 S CA -1.405 56.806 58.200 0.019 0.000 0.843 42 S CB 1.937 65.147 63.200 0.015 0.000 1.122 42 S HN 0.086 nan 8.310 nan 0.000 0.468 43 P HA 0.001 nan 4.420 nan 0.000 0.216 43 P C 1.581 178.887 177.300 0.010 0.000 1.150 43 P CA 2.067 65.175 63.100 0.013 0.000 0.837 43 P CB -0.167 31.541 31.700 0.013 0.000 0.786 44 A N -1.208 121.615 122.820 0.005 0.000 1.930 44 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 44 A C 2.229 179.809 177.584 -0.007 0.000 1.175 44 A CA 1.918 53.955 52.037 -0.001 0.000 0.627 44 A CB -1.345 17.652 19.000 -0.006 0.000 0.815 44 A HN 0.101 nan 8.150 nan 0.000 0.443 45 M N -0.124 119.470 119.600 -0.010 0.000 2.132 45 M HA -0.042 4.436 4.480 -0.003 0.000 0.263 45 M C 1.833 178.133 176.300 -0.001 0.000 1.065 45 M CA 1.762 57.055 55.300 -0.012 0.000 1.122 45 M CB -0.424 32.171 32.600 -0.008 0.000 1.365 45 M HN 0.351 nan 8.290 nan 0.000 0.411 46 K N -0.430 119.974 120.400 0.007 0.000 2.044 46 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 46 K C 1.930 178.536 176.600 0.009 0.000 1.049 46 K CA 1.509 57.803 56.287 0.011 0.000 0.927 46 K CB -0.135 32.375 32.500 0.017 0.000 0.713 46 K HN 0.097 nan 8.250 nan 0.000 0.443 47 K N 0.454 120.859 120.400 0.009 0.000 2.057 47 K HA -0.075 4.242 4.320 -0.003 0.000 0.207 47 K C 1.979 178.569 176.600 -0.017 0.000 1.049 47 K CA 0.879 57.172 56.287 0.010 0.000 0.931 47 K CB -0.541 31.969 32.500 0.017 0.000 0.714 47 K HN -0.046 nan 8.250 nan 0.000 0.440 48 V N 0.715 120.616 119.914 -0.021 0.000 2.427 48 V HA -0.176 3.942 4.120 -0.003 0.000 0.248 48 V C 2.021 178.081 176.094 -0.057 0.000 1.051 48 V CA 1.107 63.383 62.300 -0.039 0.000 1.048 48 V CB -0.369 31.441 31.823 -0.021 0.000 0.666 48 V HN 0.119 nan 8.190 nan 0.000 0.456 49 L N 0.414 121.617 121.223 -0.033 0.000 2.131 49 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 49 L C 2.553 179.393 176.870 -0.051 0.000 1.092 49 L CA 2.173 56.995 54.840 -0.030 0.000 0.759 49 L CB -1.436 40.620 42.059 -0.005 0.000 0.903 49 L HN 0.311 nan 8.230 nan 0.000 0.435 50 A N -0.511 122.282 122.820 -0.046 0.000 1.855 50 A HA -0.148 4.170 4.320 -0.003 0.000 0.215 50 A C 2.316 179.744 177.584 -0.260 0.000 1.191 50 A CA 1.535 53.546 52.037 -0.043 0.000 0.613 50 A CB -0.643 18.388 19.000 0.051 0.000 0.829 50 A HN 0.334 nan 8.150 nan 0.000 0.442 51 I N 0.123 120.471 120.570 -0.371 0.000 2.208 51 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 51 I C 2.383 178.141 176.117 -0.599 0.000 1.097 51 I CA 1.691 62.545 61.300 -0.744 0.000 1.363 51 I CB -0.529 37.262 38.000 -0.349 0.000 1.051 51 I HN 0.433 nan 8.210 nan 0.000 0.413 52 N N 1.475 120.002 118.700 -0.290 0.000 2.182 52 N HA -0.237 4.501 4.740 -0.003 0.000 0.192 52 N C 1.723 177.136 175.510 -0.160 0.000 1.007 52 N CA 1.632 54.577 53.050 -0.175 0.000 0.873 52 N CB -0.110 38.320 38.487 -0.095 0.000 0.998 52 N HN 0.263 nan 8.380 nan 0.000 0.436 53 R N -1.132 119.263 120.500 -0.175 0.000 2.317 53 R HA 0.037 4.375 4.340 -0.003 0.000 0.208 53 R C 0.063 176.390 176.300 0.044 0.000 0.914 53 R CA 0.361 56.430 56.100 -0.053 0.000 1.060 53 R CB 0.120 30.425 30.300 0.008 0.000 1.015 53 R HN 0.543 nan 8.270 nan 0.000 0.498 54 Y N -2.642 117.664 120.300 0.010 0.000 2.696 54 Y HA 0.286 4.834 4.550 -0.003 0.000 0.255 54 Y C 1.172 177.092 175.900 0.035 0.000 1.103 54 Y CA -0.600 57.512 58.100 0.019 0.000 1.126 54 Y CB -0.411 38.059 38.460 0.018 0.000 1.197 54 Y HN -0.170 nan 8.280 nan 0.000 0.574 55 T N -3.538 111.036 114.554 0.034 0.000 2.995 55 T HA 0.236 4.584 4.350 -0.003 0.000 0.269 55 T C 1.866 176.679 174.700 0.187 0.000 1.091 55 T CA 0.986 63.129 62.100 0.071 0.000 1.128 55 T CB -0.455 68.395 68.868 -0.029 0.000 0.891 55 T HN 1.093 nan 8.240 nan 0.000 0.492 56 G N 1.233 110.120 108.800 0.146 0.000 2.175 56 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.244 56 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.244 56 G C 0.021 174.939 174.900 0.031 0.000 0.982 56 G CA 0.016 45.234 45.100 0.195 0.000 0.641 56 G HN 0.656 nan 8.290 nan 0.000 0.527 57 I N 1.139 121.606 120.570 -0.171 0.000 2.342 57 I HA 0.313 4.481 4.170 -0.003 0.000 0.291 57 I C 1.173 177.191 176.117 -0.164 0.000 1.010 57 I CA -0.485 60.617 61.300 -0.331 0.000 1.308 57 I CB 1.410 39.122 38.000 -0.479 0.000 1.400 57 I HN 0.025 nan 8.210 nan 0.000 0.488 58 D N 3.916 124.231 120.400 -0.142 0.000 2.201 58 D HA 0.002 4.640 4.640 -0.003 0.000 0.209 58 D C 0.178 176.412 176.300 -0.110 0.000 0.961 58 D CA 1.412 55.354 54.000 -0.097 0.000 0.861 58 D CB 0.622 41.374 40.800 -0.078 0.000 0.997 58 D HN 0.391 nan 8.370 nan 0.000 0.486 59 Q N 0.070 119.779 119.800 -0.152 0.000 2.309 59 Q HA 0.407 4.745 4.340 -0.003 0.000 0.273 59 Q C -0.887 175.022 176.000 -0.152 0.000 1.040 59 Q CA -0.491 55.228 55.803 -0.140 0.000 0.834 59 Q CB 2.602 31.243 28.738 -0.161 0.000 1.345 59 Q HN 0.068 nan 8.270 nan 0.000 0.414 60 R N 0.620 121.070 120.500 -0.084 0.000 2.494 60 R HA 0.549 4.887 4.340 -0.003 0.000 0.305 60 R C -0.410 175.906 176.300 0.026 0.000 0.959 60 R CA -0.571 55.508 56.100 -0.035 0.000 0.864 60 R CB 1.806 32.099 30.300 -0.010 0.000 1.159 60 R HN 0.457 nan 8.270 nan 0.000 0.446 61 S N 1.085 116.834 115.700 0.081 0.000 2.548 61 S HA 0.226 4.694 4.470 -0.003 0.000 0.277 61 S C -0.148 174.552 174.600 0.168 0.000 1.315 61 S CA -0.080 58.209 58.200 0.148 0.000 1.050 61 S CB 1.221 64.574 63.200 0.255 0.000 0.918 61 S HN 0.544 nan 8.310 nan 0.000 0.497 62 S N 1.079 116.884 115.700 0.175 0.000 2.564 62 S HA 0.407 4.875 4.470 -0.003 0.000 0.274 62 S C 0.808 175.545 174.600 0.230 0.000 1.124 62 S CA -0.905 57.398 58.200 0.171 0.000 0.869 62 S CB 0.667 63.953 63.200 0.144 0.000 1.105 62 S HN 0.666 nan 8.310 nan 0.000 0.472 63 I N 1.174 121.842 120.570 0.164 0.000 3.001 63 I HA 0.441 4.609 4.170 -0.003 0.000 0.268 63 I C 0.860 177.131 176.117 0.257 0.000 1.267 63 I CA 0.483 61.897 61.300 0.191 0.000 1.472 63 I CB -0.573 37.461 38.000 0.057 0.000 1.089 63 I HN 0.528 nan 8.210 nan 0.000 0.468 64 G N 1.089 109.986 108.800 0.160 0.000 2.606 64 G HA2 0.428 4.386 3.960 -0.003 0.000 0.300 64 G HA3 0.428 4.386 3.960 -0.003 0.000 0.300 64 G C -1.681 173.215 174.900 -0.006 0.000 1.360 64 G CA -0.516 44.591 45.100 0.011 0.000 0.783 64 G HN 0.372 nan 8.290 nan 0.000 0.484 65 N N -1.243 117.423 118.700 -0.057 0.000 2.518 65 N HA 0.604 5.342 4.740 -0.003 0.000 0.284 65 N C -2.187 173.349 175.510 0.044 0.000 1.230 65 N CA -1.943 51.101 53.050 -0.010 0.000 0.941 65 N CB 1.243 39.695 38.487 -0.057 0.000 1.219 65 N HN 0.087 nan 8.380 nan 0.000 0.560 66 P HA 0.003 nan 4.420 nan 0.000 0.228 66 P C -0.411 176.940 177.300 0.085 0.000 1.151 66 P CA 1.031 64.175 63.100 0.073 0.000 0.770 66 P CB 0.130 31.868 31.700 0.063 0.000 0.786 67 D N -3.028 117.406 120.400 0.057 0.000 2.328 67 D HA -0.030 4.608 4.640 -0.003 0.000 0.221 67 D C 0.575 176.902 176.300 0.044 0.000 1.072 67 D CA 0.120 54.148 54.000 0.046 0.000 0.850 67 D CB -0.705 40.099 40.800 0.006 0.000 0.922 67 D HN 0.256 nan 8.370 nan 0.000 0.516 68 H N 1.373 120.433 119.070 -0.015 0.000 3.034 68 H HA -0.014 4.542 4.556 0.001 0.000 0.324 68 H C -1.513 173.815 175.328 0.000 0.000 1.015 68 H CA -0.787 55.249 56.048 -0.020 0.000 1.429 68 H CB 1.502 31.251 29.762 -0.022 0.000 1.429 68 H HN -0.124 nan 8.280 nan 0.000 0.585 69 P HA -0.170 nan 4.420 nan 0.000 0.218 69 P C 1.768 179.151 177.300 0.137 0.000 1.148 69 P CA 0.592 63.699 63.100 0.012 0.000 0.822 69 P CB 0.206 31.854 31.700 -0.088 0.000 0.784 70 L N 0.215 121.655 121.223 0.363 0.000 2.083 70 L HA -0.109 4.229 4.340 -0.003 0.000 0.209 70 L C 1.777 178.691 176.870 0.074 0.000 1.083 70 L CA 1.737 56.693 54.840 0.194 0.000 0.752 70 L CB -0.806 41.338 42.059 0.141 0.000 0.899 70 L HN -0.076 nan 8.230 nan 0.000 0.433 71 V N -3.766 116.198 119.914 0.083 0.000 3.514 71 V HA 0.249 4.367 4.120 -0.003 0.000 0.301 71 V C 0.524 176.580 176.094 -0.063 0.000 1.346 71 V CA 0.526 62.824 62.300 -0.003 0.000 1.156 71 V CB -0.938 30.900 31.823 0.026 0.000 1.029 71 V HN 0.494 nan 8.190 nan 0.000 0.428 72 N N 0.623 119.319 118.700 -0.007 0.000 2.416 72 N HA 0.267 5.005 4.740 -0.003 0.000 0.267 72 N C -0.159 175.359 175.510 0.014 0.000 1.294 72 N CA -0.322 52.758 53.050 0.051 0.000 0.891 72 N CB 0.655 39.245 38.487 0.170 0.000 1.238 72 N HN 0.499 nan 8.380 nan 0.000 0.508 73 K N 0.221 120.568 120.400 -0.088 0.000 2.090 73 K HA 0.287 4.605 4.320 -0.003 0.000 0.250 73 K C -1.650 174.889 176.600 -0.103 0.000 1.004 73 K CA -1.698 54.554 56.287 -0.058 0.000 0.919 73 K CB 0.607 33.076 32.500 -0.051 0.000 1.045 73 K HN -0.196 nan 8.250 nan 0.000 0.471 74 P HA -0.170 nan 4.420 nan 0.000 0.217 74 P C -0.287 176.964 177.300 -0.081 0.000 1.151 74 P CA 1.512 64.601 63.100 -0.019 0.000 0.849 74 P CB 0.209 31.908 31.700 -0.001 0.000 0.787 75 N N -2.058 116.586 118.700 -0.094 0.000 2.402 75 N HA 0.338 5.076 4.740 -0.003 0.000 0.294 75 N C -2.711 172.722 175.510 -0.129 0.000 1.203 75 N CA -2.147 50.843 53.050 -0.100 0.000 0.838 75 N CB 0.199 38.652 38.487 -0.055 0.000 1.306 75 N HN -0.200 nan 8.380 nan 0.000 0.510 76 P HA 0.110 nan 4.420 nan 0.000 0.268 76 P C -2.350 174.912 177.300 -0.064 0.000 1.208 76 P CA -0.452 62.595 63.100 -0.088 0.000 0.777 76 P CB -0.279 31.392 31.700 -0.048 0.000 0.875 77 P HA 0.033 nan 4.420 nan 0.000 0.271 77 P C -0.140 177.139 177.300 -0.034 0.000 1.218 77 P CA 0.023 63.105 63.100 -0.029 0.000 0.780 77 P CB 0.145 31.841 31.700 -0.007 0.000 0.901 78 T N -1.753 112.781 114.554 -0.034 0.000 2.828 78 T HA 0.050 4.398 4.350 -0.003 0.000 0.290 78 T C 1.277 175.944 174.700 -0.055 0.000 1.019 78 T CA -0.547 61.520 62.100 -0.056 0.000 1.031 78 T CB 0.524 69.360 68.868 -0.053 0.000 1.001 78 T HN 0.157 nan 8.240 nan 0.000 0.531 79 V N 1.158 121.004 119.914 -0.112 0.000 2.568 79 V HA -0.126 3.992 4.120 -0.003 0.000 0.253 79 V C 2.633 178.711 176.094 -0.026 0.000 1.072 79 V CA 2.414 64.634 62.300 -0.134 0.000 1.084 79 V CB -0.971 30.644 31.823 -0.347 0.000 0.676 79 V HN 1.025 nan 8.190 nan 0.000 0.469 80 K N -0.237 120.150 120.400 -0.021 0.000 2.025 80 K HA -0.207 4.111 4.320 -0.003 0.000 0.207 80 K C 2.031 178.685 176.600 0.089 0.000 1.049 80 K CA 2.025 58.334 56.287 0.037 0.000 0.933 80 K CB -0.197 32.308 32.500 0.008 0.000 0.714 80 K HN 0.641 nan 8.250 nan 0.000 0.438 81 E N 0.744 120.974 120.200 0.050 0.000 2.110 81 E HA -0.165 4.182 4.350 -0.003 0.000 0.193 81 E C 2.058 178.703 176.600 0.074 0.000 0.988 81 E CA 1.094 57.526 56.400 0.055 0.000 0.804 81 E CB -0.046 29.671 29.700 0.029 0.000 0.745 81 E HN 0.290 nan 8.360 nan 0.000 0.458 82 L N 0.570 121.844 121.223 0.084 0.000 2.046 82 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 82 L C 2.783 179.760 176.870 0.178 0.000 1.077 82 L CA 1.315 56.229 54.840 0.124 0.000 0.747 82 L CB -0.697 41.449 42.059 0.145 0.000 0.896 82 L HN 0.346 nan 8.230 nan 0.000 0.432 83 H N 0.813 119.946 119.070 0.104 0.000 2.353 83 H HA -0.188 4.366 4.556 -0.003 0.000 0.300 83 H C 1.975 177.386 175.328 0.138 0.000 1.090 83 H CA 1.974 58.093 56.048 0.119 0.000 1.327 83 H CB 0.240 30.044 29.762 0.069 0.000 1.383 83 H HN 0.429 nan 8.280 nan 0.000 0.508 84 E N -0.104 120.087 120.200 -0.015 0.000 2.070 84 E HA -0.138 4.210 4.350 -0.003 0.000 0.197 84 E C 2.495 179.056 176.600 -0.066 0.000 1.004 84 E CA 1.499 57.857 56.400 -0.070 0.000 0.805 84 E CB 0.136 29.852 29.700 0.027 0.000 0.744 84 E HN 0.248 nan 8.360 nan 0.000 0.451 85 V N 0.592 120.510 119.914 0.006 0.000 2.453 85 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 85 V C 1.869 177.968 176.094 0.007 0.000 1.048 85 V CA 1.385 63.693 62.300 0.013 0.000 1.049 85 V CB -0.439 31.394 31.823 0.018 0.000 0.672 85 V HN 0.251 nan 8.190 nan 0.000 0.457 86 F N 0.178 120.061 119.950 -0.111 0.000 2.091 86 F HA -0.272 4.253 4.527 -0.004 0.000 0.299 86 F C 2.386 178.085 175.800 -0.169 0.000 1.103 86 F CA 1.980 59.905 58.000 -0.125 0.000 1.228 86 F CB -0.095 38.851 39.000 -0.090 0.000 0.984 86 F HN 0.053 nan 8.300 nan 0.000 0.477 87 M N -0.017 119.534 119.600 -0.082 0.000 2.123 87 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 87 M C 2.614 178.823 176.300 -0.150 0.000 1.069 87 M CA 1.832 57.031 55.300 -0.167 0.000 1.133 87 M CB -1.741 30.682 32.600 -0.295 0.000 1.356 87 M HN 0.363 nan 8.290 nan 0.000 0.415 88 S N -0.339 115.295 115.700 -0.110 0.000 2.387 88 S HA -0.108 4.360 4.470 -0.003 0.000 0.226 88 S C 1.227 175.791 174.600 -0.059 0.000 1.026 88 S CA 1.586 59.748 58.200 -0.063 0.000 0.972 88 S CB -0.278 62.908 63.200 -0.023 0.000 0.814 88 S HN 0.410 nan 8.310 nan 0.000 0.477 89 D N 0.541 120.892 120.400 -0.081 0.000 2.455 89 D HA 0.292 4.929 4.640 -0.003 0.000 0.228 89 D C 1.982 178.188 176.300 -0.158 0.000 1.070 89 D CA 0.666 54.624 54.000 -0.069 0.000 0.881 89 D CB -0.182 40.607 40.800 -0.018 0.000 1.087 89 D HN 0.464 nan 8.370 nan 0.000 0.498 90 G N 0.452 109.063 108.800 -0.316 0.000 2.417 90 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.212 90 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.212 90 G C 1.684 176.308 174.900 -0.460 0.000 1.187 90 G CA 0.214 44.994 45.100 -0.534 0.000 0.804 90 G HN 0.128 nan 8.290 nan 0.000 0.534 91 V N 2.337 122.010 119.914 -0.402 0.000 2.282 91 V HA -0.142 3.976 4.120 -0.003 0.000 0.249 91 V C 0.285 176.328 176.094 -0.085 0.000 1.057 91 V CA 2.435 64.626 62.300 -0.182 0.000 1.032 91 V CB -1.052 30.739 31.823 -0.053 0.000 0.645 91 V HN 0.293 nan 8.190 nan 0.000 0.447 92 P HA -0.138 nan 4.420 nan 0.000 0.218 92 P C 1.842 179.113 177.300 -0.050 0.000 1.148 92 P CA 1.388 64.463 63.100 -0.042 0.000 0.822 92 P CB -0.091 31.589 31.700 -0.034 0.000 0.784 93 L N -0.963 120.208 121.223 -0.087 0.000 2.017 93 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 93 L C 2.558 179.385 176.870 -0.071 0.000 1.073 93 L CA 1.736 56.523 54.840 -0.088 0.000 0.745 93 L CB -1.451 40.533 42.059 -0.124 0.000 0.894 93 L HN -0.054 nan 8.230 nan 0.000 0.432 94 A N -0.131 122.646 122.820 -0.072 0.000 1.902 94 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 94 A C 2.367 179.969 177.584 0.031 0.000 1.181 94 A CA 1.870 53.909 52.037 0.003 0.000 0.623 94 A CB -0.862 18.184 19.000 0.077 0.000 0.818 94 A HN 0.194 nan 8.150 nan 0.000 0.443 95 V N -0.035 119.893 119.914 0.024 0.000 2.295 95 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 95 V C 2.603 178.701 176.094 0.008 0.000 1.049 95 V CA 2.465 64.779 62.300 0.025 0.000 1.024 95 V CB -0.706 31.131 31.823 0.024 0.000 0.648 95 V HN 0.748 nan 8.190 nan 0.000 0.447 96 E N 0.726 120.923 120.200 -0.005 0.000 2.072 96 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 96 E C 2.122 178.715 176.600 -0.012 0.000 0.985 96 E CA 1.528 57.922 56.400 -0.010 0.000 0.801 96 E CB -0.480 29.210 29.700 -0.016 0.000 0.750 96 E HN 0.490 nan 8.360 nan 0.000 0.452 97 A N 0.024 122.834 122.820 -0.017 0.000 1.908 97 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 97 A C 2.421 180.002 177.584 -0.005 0.000 1.181 97 A CA 2.050 54.078 52.037 -0.016 0.000 0.627 97 A CB -0.797 18.190 19.000 -0.021 0.000 0.818 97 A HN 0.317 nan 8.150 nan 0.000 0.445 98 S N -0.490 115.213 115.700 0.006 0.000 2.355 98 S HA -0.145 4.322 4.470 -0.003 0.000 0.222 98 S C 2.067 176.663 174.600 -0.006 0.000 1.031 98 S CA 1.162 59.364 58.200 0.004 0.000 0.993 98 S CB -0.367 62.843 63.200 0.017 0.000 0.859 98 S HN 0.576 nan 8.310 nan 0.000 0.453 99 R N 1.324 121.821 120.500 -0.004 0.000 2.112 99 R HA -0.127 4.210 4.340 -0.003 0.000 0.242 99 R C 2.378 178.672 176.300 -0.011 0.000 1.137 99 R CA 1.484 57.580 56.100 -0.007 0.000 0.944 99 R CB -0.349 29.948 30.300 -0.005 0.000 0.857 99 R HN 0.392 nan 8.270 nan 0.000 0.435 100 K N 0.010 120.403 120.400 -0.012 0.000 2.057 100 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 100 K C 2.194 178.782 176.600 -0.020 0.000 1.049 100 K CA 1.365 57.644 56.287 -0.013 0.000 0.931 100 K CB -0.177 32.316 32.500 -0.011 0.000 0.714 100 K HN 0.172 nan 8.250 nan 0.000 0.440 101 A N 1.347 124.151 122.820 -0.026 0.000 1.902 101 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 101 A C 2.143 179.705 177.584 -0.037 0.000 1.181 101 A CA 1.654 53.667 52.037 -0.040 0.000 0.623 101 A CB -0.469 18.498 19.000 -0.055 0.000 0.818 101 A HN 0.199 nan 8.150 nan 0.000 0.443 102 M N -0.602 118.981 119.600 -0.028 0.000 2.175 102 M HA -0.090 4.388 4.480 -0.003 0.000 0.264 102 M C 2.531 178.818 176.300 -0.022 0.000 1.063 102 M CA 1.254 56.539 55.300 -0.025 0.000 1.119 102 M CB -0.435 32.153 32.600 -0.020 0.000 1.377 102 M HN 0.469 nan 8.290 nan 0.000 0.415 103 A N 0.433 123.241 122.820 -0.019 0.000 1.883 103 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 103 A C 2.006 179.578 177.584 -0.020 0.000 1.186 103 A CA 2.175 54.202 52.037 -0.017 0.000 0.624 103 A CB -0.859 18.133 19.000 -0.013 0.000 0.822 103 A HN 0.582 nan 8.150 nan 0.000 0.444 104 E N -0.270 119.916 120.200 -0.024 0.000 2.110 104 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 104 E C 1.901 178.482 176.600 -0.031 0.000 0.988 104 E CA 0.962 57.345 56.400 -0.028 0.000 0.804 104 E CB -0.245 29.436 29.700 -0.032 0.000 0.745 104 E HN 0.532 nan 8.360 nan 0.000 0.458 105 A N 0.557 123.358 122.820 -0.032 0.000 2.168 105 A HA 0.020 4.338 4.320 -0.003 0.000 0.215 105 A C 0.737 178.306 177.584 -0.025 0.000 1.152 105 A CA 0.692 52.710 52.037 -0.032 0.000 0.716 105 A CB -0.205 18.774 19.000 -0.035 0.000 0.794 105 A HN 0.306 nan 8.150 nan 0.000 0.465 106 R N -2.043 118.444 120.500 -0.022 0.000 3.336 106 R HA -0.123 4.215 4.340 -0.003 0.000 0.260 106 R C -1.060 175.231 176.300 -0.015 0.000 1.032 106 R CA 0.694 56.784 56.100 -0.017 0.000 0.693 106 R CB -2.449 27.841 30.300 -0.017 0.000 1.134 106 R HN 0.535 nan 8.270 nan 0.000 0.433 107 L N -0.450 120.763 121.223 -0.016 0.000 2.342 107 L HA 0.751 5.089 4.340 -0.003 0.000 0.271 107 L C 0.564 177.426 176.870 -0.012 0.000 1.008 107 L CA -1.412 53.420 54.840 -0.013 0.000 0.818 107 L CB 1.898 43.948 42.059 -0.015 0.000 1.296 107 L HN -0.005 nan 8.230 nan 0.000 0.427 108 V N -0.637 119.270 119.914 -0.010 0.000 2.834 108 V HA 0.461 4.578 4.120 -0.003 0.000 0.313 108 V C -2.129 173.958 176.094 -0.012 0.000 1.060 108 V CA -1.581 60.713 62.300 -0.010 0.000 0.989 108 V CB 1.208 33.025 31.823 -0.009 0.000 1.041 108 V HN 0.548 nan 8.190 nan 0.000 0.459 109 P HA -0.164 nan 4.420 nan 0.000 0.217 109 P C 1.592 178.881 177.300 -0.017 0.000 1.151 109 P CA 2.526 65.615 63.100 -0.017 0.000 0.849 109 P CB -0.004 31.685 31.700 -0.019 0.000 0.787 110 A N -0.580 122.232 122.820 -0.014 0.000 2.076 110 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 110 A C 2.075 179.653 177.584 -0.009 0.000 1.160 110 A CA 1.465 53.494 52.037 -0.013 0.000 0.653 110 A CB -1.088 17.905 19.000 -0.011 0.000 0.801 110 A HN 0.285 nan 8.150 nan 0.000 0.455 111 Q N -0.624 119.172 119.800 -0.007 0.000 2.432 111 Q HA 0.119 4.457 4.340 -0.003 0.000 0.205 111 Q C -0.228 175.774 176.000 0.003 0.000 0.945 111 Q CA -0.053 55.750 55.803 0.000 0.000 0.924 111 Q CB 0.147 28.885 28.738 -0.000 0.000 1.016 111 Q HN 0.488 nan 8.270 nan 0.000 0.503 112 I N 1.981 122.547 120.570 -0.006 0.000 2.436 112 I HA -0.043 4.125 4.170 -0.003 0.000 0.289 112 I C 1.544 177.654 176.117 -0.012 0.000 1.083 112 I CA 0.607 61.904 61.300 -0.006 0.000 1.372 112 I CB 0.758 38.749 38.000 -0.015 0.000 1.408 112 I HN 0.167 nan 8.210 nan 0.000 0.516 113 T N 2.746 117.304 114.554 0.008 0.000 3.039 113 T HA 0.112 4.459 4.350 -0.003 0.000 0.250 113 T C 0.522 175.088 174.700 -0.224 0.000 1.052 113 T CA 0.492 62.555 62.100 -0.061 0.000 1.125 113 T CB 0.097 68.966 68.868 0.000 0.000 0.908 113 T HN 0.586 nan 8.240 nan 0.000 0.473 114 H N -0.412 118.589 119.070 -0.114 0.000 2.946 114 H HA 0.747 5.301 4.556 -0.004 0.000 0.365 114 H C -1.163 174.115 175.328 -0.084 0.000 1.197 114 H CA -1.074 54.909 56.048 -0.108 0.000 1.131 114 H CB 1.702 31.377 29.762 -0.145 0.000 1.849 114 H HN 0.184 nan 8.280 nan 0.000 0.555 115 M N 1.657 121.299 119.600 0.069 0.000 2.327 115 M HA 0.573 5.051 4.480 -0.003 0.000 0.298 115 M C -1.857 174.445 176.300 0.004 0.000 1.065 115 M CA -0.882 54.425 55.300 0.012 0.000 0.916 115 M CB 1.557 34.145 32.600 -0.021 0.000 1.630 115 M HN 0.386 nan 8.290 nan 0.000 0.442 116 V N 3.423 123.333 119.914 -0.007 0.000 2.409 116 V HA 0.561 4.679 4.120 -0.003 0.000 0.290 116 V C -0.649 175.451 176.094 0.010 0.000 1.017 116 V CA -0.473 61.820 62.300 -0.011 0.000 0.841 116 V CB 1.629 33.434 31.823 -0.031 0.000 1.003 116 V HN 0.933 nan 8.190 nan 0.000 0.426 117 S N 2.560 118.257 115.700 -0.005 0.000 2.600 117 S HA 0.843 5.311 4.470 -0.003 0.000 0.300 117 S C -0.289 174.350 174.600 0.065 0.000 1.087 117 S CA -0.615 57.598 58.200 0.021 0.000 0.965 117 S CB 2.280 65.398 63.200 -0.138 0.000 1.089 117 S HN 0.794 nan 8.310 nan 0.000 0.496 118 T N 0.553 115.202 114.554 0.158 0.000 2.894 118 T HA 0.734 5.082 4.350 -0.003 0.000 0.309 118 T C -1.391 173.460 174.700 0.252 0.000 1.208 118 T CA -0.283 61.905 62.100 0.146 0.000 1.016 118 T CB 1.900 70.780 68.868 0.021 0.000 1.192 118 T HN 0.636 nan 8.240 nan 0.000 0.491 119 T N 0.604 115.264 114.554 0.177 0.000 2.886 119 T HA 0.429 4.777 4.350 -0.003 0.000 0.330 119 T C 0.439 175.076 174.700 -0.105 0.000 1.488 119 T CA -0.114 62.025 62.100 0.065 0.000 1.054 119 T CB 0.489 69.437 68.868 0.133 0.000 1.348 119 T HN 0.994 nan 8.240 nan 0.000 0.489 120 C N 1.080 120.240 119.300 -0.233 0.000 3.336 120 C HA 0.432 4.890 4.460 -0.003 0.000 0.291 120 C C 1.577 176.217 174.990 -0.583 0.000 1.363 120 C CA 0.575 59.353 59.018 -0.400 0.000 1.737 120 C CB -1.581 25.946 27.740 -0.356 0.000 2.274 120 C HN 0.924 nan 8.230 nan 0.000 0.663 121 T N -3.060 111.205 114.554 -0.483 0.000 3.174 121 T HA 0.356 4.704 4.350 -0.003 0.000 0.269 121 T C -0.626 173.641 174.700 -0.723 0.000 1.017 121 T CA 0.191 61.973 62.100 -0.530 0.000 0.899 121 T CB -0.014 68.805 68.868 -0.082 0.000 1.077 121 T HN 0.506 nan 8.240 nan 0.000 0.552 122 D N 0.167 120.078 120.400 -0.814 0.000 2.602 122 D HA 0.587 5.225 4.640 -0.003 0.000 0.236 122 D C -1.692 174.563 176.300 -0.075 0.000 1.209 122 D CA -0.358 53.301 54.000 -0.568 0.000 0.831 122 D CB 2.369 42.368 40.800 -1.336 0.000 1.478 122 D HN 0.040 nan 8.370 nan 0.000 0.438 123 S N 0.757 116.553 115.700 0.160 0.000 2.619 123 S HA 0.875 5.343 4.470 -0.003 0.000 0.280 123 S C -1.753 172.846 174.600 -0.002 0.000 1.150 123 S CA -0.056 58.221 58.200 0.129 0.000 0.978 123 S CB 0.707 64.057 63.200 0.250 0.000 1.041 123 S HN 0.823 nan 8.310 nan 0.000 0.485 124 A N 4.073 126.886 122.820 -0.012 0.000 2.599 124 A HA 0.764 5.082 4.320 -0.003 0.000 0.294 124 A C -1.831 175.763 177.584 0.017 0.000 1.055 124 A CA -1.005 51.007 52.037 -0.042 0.000 0.683 124 A CB 1.312 20.364 19.000 0.086 0.000 1.278 124 A HN 0.761 nan 8.150 nan 0.000 0.412 125 N N 1.616 120.320 118.700 0.007 0.000 2.533 125 N HA 0.606 5.344 4.740 -0.003 0.000 0.289 125 N C -2.949 172.574 175.510 0.022 0.000 1.103 125 N CA -0.765 52.289 53.050 0.006 0.000 0.877 125 N CB 1.459 39.929 38.487 -0.030 0.000 1.419 125 N HN 0.552 nan 8.380 nan 0.000 0.517 126 P HA 0.202 nan 4.420 nan 0.000 0.267 126 P C 0.580 177.980 177.300 0.167 0.000 1.200 126 P CA -0.357 62.725 63.100 -0.029 0.000 0.772 126 P CB 0.433 31.920 31.700 -0.355 0.000 0.855 127 G N 0.396 109.272 108.800 0.127 0.000 2.634 127 G HA2 0.104 4.061 3.960 -0.003 0.000 0.255 127 G HA3 0.104 4.061 3.960 -0.003 0.000 0.255 127 G C 0.522 175.643 174.900 0.370 0.000 1.205 127 G CA -0.365 44.861 45.100 0.210 0.000 0.884 127 G HN 0.689 nan 8.290 nan 0.000 0.549 128 Y N -0.474 120.054 120.300 0.381 0.000 2.315 128 Y HA -0.195 4.353 4.550 -0.003 0.000 0.288 128 Y C 2.175 178.297 175.900 0.370 0.000 1.154 128 Y CA 1.751 60.131 58.100 0.467 0.000 1.229 128 Y CB -0.311 38.462 38.460 0.521 0.000 0.980 128 Y HN 0.468 nan 8.280 nan 0.000 0.540 129 D N -0.015 120.122 120.400 -0.437 0.000 2.123 129 D HA -0.335 4.303 4.640 -0.003 0.000 0.196 129 D C 2.064 178.323 176.300 -0.069 0.000 0.992 129 D CA 2.094 55.883 54.000 -0.352 0.000 0.833 129 D CB -1.255 39.314 40.800 -0.385 0.000 0.954 129 D HN 0.664 nan 8.370 nan 0.000 0.455 130 H N 0.332 119.337 119.070 -0.108 0.000 2.319 130 H HA -0.219 4.334 4.556 -0.004 0.000 0.297 130 H C 1.737 176.950 175.328 -0.191 0.000 1.097 130 H CA 1.795 57.728 56.048 -0.192 0.000 1.285 130 H CB -0.449 29.114 29.762 -0.333 0.000 1.368 130 H HN 0.246 nan 8.280 nan 0.000 0.495 131 Y N -0.066 120.321 120.300 0.146 0.000 2.293 131 Y HA -0.128 4.421 4.550 -0.002 0.000 0.291 131 Y C 3.038 178.953 175.900 0.026 0.000 1.137 131 Y CA 0.920 59.083 58.100 0.105 0.000 1.202 131 Y CB -0.313 38.268 38.460 0.203 0.000 0.990 131 Y HN 0.001 nan 8.280 nan 0.000 0.537 132 V N -0.178 119.846 119.914 0.182 0.000 2.270 132 V HA -0.310 3.808 4.120 -0.003 0.000 0.245 132 V C 2.541 178.640 176.094 0.008 0.000 1.043 132 V CA 1.736 64.101 62.300 0.110 0.000 1.014 132 V CB -1.327 30.581 31.823 0.141 0.000 0.645 132 V HN 0.449 nan 8.190 nan 0.000 0.447 133 A N -0.268 122.515 122.820 -0.062 0.000 1.940 133 A HA -0.297 4.021 4.320 -0.003 0.000 0.219 133 A C 2.341 179.847 177.584 -0.131 0.000 1.176 133 A CA 2.354 54.328 52.037 -0.105 0.000 0.631 133 A CB -0.504 18.410 19.000 -0.144 0.000 0.814 133 A HN 0.545 nan 8.150 nan 0.000 0.446 134 K N -0.607 119.673 120.400 -0.199 0.000 2.025 134 K HA -0.147 4.171 4.320 -0.003 0.000 0.207 134 K C 1.958 178.520 176.600 -0.062 0.000 1.049 134 K CA 1.330 57.512 56.287 -0.174 0.000 0.933 134 K CB -0.143 32.212 32.500 -0.242 0.000 0.714 134 K HN 0.420 nan 8.250 nan 0.000 0.438 135 E N 0.744 120.934 120.200 -0.016 0.000 2.118 135 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 135 E C 1.966 178.566 176.600 -0.000 0.000 0.992 135 E CA 1.095 57.503 56.400 0.014 0.000 0.804 135 E CB -0.037 29.689 29.700 0.043 0.000 0.741 135 E HN 0.390 nan 8.360 nan 0.000 0.458 136 L N -0.604 120.613 121.223 -0.011 0.000 2.478 136 L HA 0.028 4.366 4.340 -0.003 0.000 0.223 136 L C 1.439 178.296 176.870 -0.022 0.000 1.140 136 L CA 0.563 55.394 54.840 -0.014 0.000 0.842 136 L CB -0.213 41.837 42.059 -0.015 0.000 0.953 136 L HN 0.227 nan 8.230 nan 0.000 0.452 137 G N 0.570 109.351 108.800 -0.032 0.000 2.147 137 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.244 137 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.244 137 G C 0.282 175.158 174.900 -0.040 0.000 1.005 137 G CA -0.134 44.946 45.100 -0.034 0.000 0.713 137 G HN 0.218 nan 8.290 nan 0.000 0.515 138 L N 0.302 121.494 121.223 -0.051 0.000 2.473 138 L HA 0.395 4.733 4.340 -0.003 0.000 0.265 138 L C 1.592 178.428 176.870 -0.056 0.000 1.243 138 L CA 0.277 55.086 54.840 -0.051 0.000 0.822 138 L CB 0.370 42.395 42.059 -0.057 0.000 1.101 138 L HN 0.305 nan 8.230 nan 0.000 0.507 139 S N 0.188 115.858 115.700 -0.049 0.000 2.560 139 S HA -0.036 4.431 4.470 -0.003 0.000 0.284 139 S C 0.894 175.463 174.600 -0.051 0.000 1.327 139 S CA -0.508 57.666 58.200 -0.044 0.000 1.055 139 S CB 0.530 63.706 63.200 -0.040 0.000 0.868 139 S HN 0.724 nan 8.310 nan 0.000 0.506 140 D N 3.575 123.950 120.400 -0.042 0.000 2.392 140 D HA -0.075 4.563 4.640 -0.003 0.000 0.228 140 D C 1.142 177.421 176.300 -0.034 0.000 1.003 140 D CA 0.617 54.595 54.000 -0.037 0.000 0.917 140 D CB -0.022 40.762 40.800 -0.025 0.000 0.890 140 D HN 0.371 nan 8.370 nan 0.000 0.532 141 R N -0.280 120.197 120.500 -0.039 0.000 2.397 141 R HA 0.215 4.553 4.340 -0.003 0.000 0.241 141 R C 0.237 176.499 176.300 -0.062 0.000 0.914 141 R CA -0.654 55.420 56.100 -0.043 0.000 1.071 141 R CB -0.231 30.047 30.300 -0.037 0.000 1.116 141 R HN 0.225 nan 8.270 nan 0.000 0.524 142 L N 2.442 123.624 121.223 -0.068 0.000 2.540 142 L HA -0.030 4.308 4.340 -0.003 0.000 0.276 142 L C -0.015 176.798 176.870 -0.094 0.000 1.212 142 L CA 0.746 55.533 54.840 -0.089 0.000 0.893 142 L CB 0.381 42.396 42.059 -0.073 0.000 1.138 142 L HN 0.042 nan 8.230 nan 0.000 0.491 143 E N 5.830 125.940 120.200 -0.149 0.000 2.130 143 E HA 0.252 4.600 4.350 -0.003 0.000 0.284 143 E C -0.787 175.789 176.600 -0.041 0.000 1.018 143 E CA -0.423 55.910 56.400 -0.111 0.000 0.817 143 E CB 0.828 30.414 29.700 -0.189 0.000 1.078 143 E HN 0.475 nan 8.360 nan 0.000 0.396 144 K N 1.856 122.243 120.400 -0.021 0.000 2.207 144 K HA 0.532 4.850 4.320 -0.003 0.000 0.255 144 K C -0.932 175.665 176.600 -0.005 0.000 0.941 144 K CA -0.875 55.403 56.287 -0.014 0.000 0.825 144 K CB 2.379 34.861 32.500 -0.030 0.000 1.119 144 K HN 0.172 nan 8.250 nan 0.000 0.430 145 V N 3.635 123.545 119.914 -0.008 0.000 2.443 145 V HA 0.240 4.358 4.120 -0.003 0.000 0.293 145 V C -1.133 174.949 176.094 -0.021 0.000 1.021 145 V CA -0.892 61.402 62.300 -0.009 0.000 0.848 145 V CB 1.531 33.351 31.823 -0.005 0.000 0.998 145 V HN 0.531 nan 8.190 nan 0.000 0.424 146 L N 7.019 128.232 121.223 -0.018 0.000 2.276 146 L HA 0.588 4.926 4.340 -0.003 0.000 0.286 146 L C -0.470 176.422 176.870 0.036 0.000 1.024 146 L CA 0.199 55.034 54.840 -0.009 0.000 0.826 146 L CB 0.928 42.971 42.059 -0.027 0.000 1.211 146 L HN 0.509 nan 8.230 nan 0.000 0.422 147 L N 5.143 126.396 121.223 0.049 0.000 2.395 147 L HA 0.409 4.747 4.340 -0.003 0.000 0.269 147 L C 0.040 176.991 176.870 0.135 0.000 1.133 147 L CA -0.302 54.576 54.840 0.062 0.000 0.812 147 L CB 0.750 42.819 42.059 0.018 0.000 1.125 147 L HN 0.628 nan 8.230 nan 0.000 0.452 148 H N 0.440 119.508 119.070 -0.004 0.000 2.949 148 H HA 0.340 4.894 4.556 -0.004 0.000 0.356 148 H C 0.543 175.868 175.328 -0.006 0.000 1.212 148 H CA 0.305 56.351 56.048 -0.005 0.000 1.136 148 H CB 2.436 32.205 29.762 0.011 0.000 1.869 148 H HN 0.662 nan 8.280 nan 0.000 0.556 149 G N 1.573 110.192 108.800 -0.301 0.000 2.176 149 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.253 149 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.253 149 G C 0.809 175.644 174.900 -0.109 0.000 0.979 149 G CA 0.696 45.716 45.100 -0.134 0.000 0.641 149 G HN 0.661 nan 8.290 nan 0.000 0.530 150 I N -2.029 118.456 120.570 -0.142 0.000 4.227 150 I HA 0.555 4.723 4.170 -0.003 0.000 0.334 150 I C 1.324 177.356 176.117 -0.142 0.000 1.341 150 I CA 0.384 61.618 61.300 -0.109 0.000 1.123 150 I CB 0.243 38.191 38.000 -0.088 0.000 1.097 150 I HN 1.168 nan 8.210 nan 0.000 0.399 154 G N 1.897 110.565 108.800 -0.221 0.000 2.432 154 G HA2 0.211 4.169 3.960 -0.003 0.000 0.219 154 G HA3 0.211 4.169 3.960 -0.003 0.000 0.219 154 G C 1.337 176.105 174.900 -0.221 0.000 1.135 154 G CA 0.981 45.971 45.100 -0.184 0.000 0.767 154 G HN 0.822 nan 8.290 nan 0.000 0.550 155 G N 1.109 109.704 108.800 -0.343 0.000 2.480 155 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.216 155 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.216 155 G C 1.766 176.446 174.900 -0.368 0.000 1.200 155 G CA 0.815 45.568 45.100 -0.579 0.000 0.782 155 G HN 0.406 nan 8.290 nan 0.000 0.554 156 L N 0.600 121.664 121.223 -0.264 0.000 2.093 156 L HA 0.001 4.339 4.340 -0.003 0.000 0.208 156 L C 3.404 180.199 176.870 -0.126 0.000 1.085 156 L CA 0.858 55.614 54.840 -0.140 0.000 0.755 156 L CB -0.444 41.533 42.059 -0.137 0.000 0.904 156 L HN 0.333 nan 8.230 nan 0.000 0.435 157 A N 0.228 122.964 122.820 -0.139 0.000 1.933 157 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 157 A C 2.538 180.053 177.584 -0.116 0.000 1.175 157 A CA 1.651 53.615 52.037 -0.122 0.000 0.628 157 A CB -0.528 18.410 19.000 -0.105 0.000 0.814 157 A HN 0.392 nan 8.150 nan 0.000 0.444 158 A N -0.553 122.213 122.820 -0.089 0.000 1.898 158 A HA 0.013 4.330 4.320 -0.003 0.000 0.216 158 A C 2.110 179.668 177.584 -0.043 0.000 1.181 158 A CA 1.624 53.633 52.037 -0.047 0.000 0.620 158 A CB -0.606 18.396 19.000 0.003 0.000 0.819 158 A HN 0.604 nan 8.150 nan 0.000 0.442 159 L N 0.018 121.246 121.223 0.008 0.000 2.012 159 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 159 L C 2.498 179.225 176.870 -0.238 0.000 1.073 159 L CA 2.510 57.331 54.840 -0.033 0.000 0.748 159 L CB -0.603 41.498 42.059 0.071 0.000 0.891 159 L HN 0.493 nan 8.230 nan 0.000 0.431 160 R N -1.413 118.903 120.500 -0.306 0.000 2.073 160 R HA -0.157 4.181 4.340 -0.003 0.000 0.234 160 R C 2.037 178.022 176.300 -0.526 0.000 1.134 160 R CA 2.026 57.774 56.100 -0.587 0.000 0.952 160 R CB -0.460 29.559 30.300 -0.469 0.000 0.850 160 R HN 0.419 nan 8.270 nan 0.000 0.433 161 T N 0.692 115.066 114.554 -0.301 0.000 2.720 161 T HA -0.130 4.218 4.350 -0.003 0.000 0.268 161 T C 1.840 176.396 174.700 -0.239 0.000 1.037 161 T CA 1.412 63.379 62.100 -0.222 0.000 1.144 161 T CB -0.342 68.446 68.868 -0.134 0.000 0.864 161 T HN 0.474 nan 8.240 nan 0.000 0.444 162 A N 1.406 124.086 122.820 -0.233 0.000 1.933 162 A HA 0.131 4.449 4.320 -0.003 0.000 0.218 162 A C 2.635 180.041 177.584 -0.297 0.000 1.175 162 A CA 1.833 53.723 52.037 -0.245 0.000 0.628 162 A CB -1.051 17.839 19.000 -0.184 0.000 0.814 162 A HN 0.518 nan 8.150 nan 0.000 0.444 163 A N 0.488 123.079 122.820 -0.382 0.000 1.877 163 A HA -0.200 4.118 4.320 -0.003 0.000 0.216 163 A C 1.932 179.332 177.584 -0.306 0.000 1.186 163 A CA 1.707 53.482 52.037 -0.438 0.000 0.620 163 A CB -0.610 17.822 19.000 -0.946 0.000 0.822 163 A HN 0.569 nan 8.150 nan 0.000 0.443 164 N N 0.212 118.727 118.700 -0.309 0.000 2.188 164 N HA -0.083 4.655 4.740 -0.003 0.000 0.184 164 N C 1.696 177.142 175.510 -0.107 0.000 1.018 164 N CA 1.365 54.342 53.050 -0.122 0.000 0.858 164 N CB -0.472 37.964 38.487 -0.085 0.000 0.989 164 N HN 0.514 nan 8.380 nan 0.000 0.426 165 L N 0.201 121.311 121.223 -0.188 0.000 2.056 165 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 165 L C 2.559 179.245 176.870 -0.306 0.000 1.078 165 L CA 0.698 55.389 54.840 -0.248 0.000 0.749 165 L CB -0.563 41.258 42.059 -0.397 0.000 0.901 165 L HN 0.169 nan 8.230 nan 0.000 0.433 166 C N 0.138 119.253 119.300 -0.307 0.000 2.398 166 C HA -0.197 4.261 4.460 -0.003 0.000 0.276 166 C C 2.796 177.764 174.990 -0.037 0.000 1.222 166 C CA 0.863 59.764 59.018 -0.195 0.000 1.746 166 C CB -0.805 26.849 27.740 -0.143 0.000 2.039 166 C HN 0.425 nan 8.230 nan 0.000 0.470 167 L N 0.371 121.587 121.223 -0.011 0.000 2.093 167 L HA -0.038 4.300 4.340 -0.003 0.000 0.208 167 L C 2.793 179.705 176.870 0.071 0.000 1.085 167 L CA 1.558 56.428 54.840 0.051 0.000 0.755 167 L CB -1.159 40.949 42.059 0.081 0.000 0.904 167 L HN 0.523 nan 8.230 nan 0.000 0.435 168 G N -1.159 107.681 108.800 0.066 0.000 2.469 168 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.219 168 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.219 168 G C 1.408 176.419 174.900 0.185 0.000 1.150 168 G CA 0.785 45.953 45.100 0.113 0.000 0.763 168 G HN 0.456 nan 8.290 nan 0.000 0.561 169 H N -0.265 118.829 119.070 0.040 0.000 2.423 169 H HA -0.045 4.509 4.556 -0.003 0.000 0.297 169 H C 2.909 178.258 175.328 0.035 0.000 1.075 169 H CA 1.260 57.343 56.048 0.057 0.000 1.342 169 H CB 0.199 30.018 29.762 0.096 0.000 1.395 169 H HN 0.312 nan 8.280 nan 0.000 0.530 170 T N 0.569 115.206 114.554 0.137 0.000 2.788 170 T HA -0.143 4.205 4.350 -0.003 0.000 0.268 170 T C 2.247 176.976 174.700 0.048 0.000 1.044 170 T CA 0.938 63.084 62.100 0.076 0.000 1.139 170 T CB -0.317 68.591 68.868 0.065 0.000 0.867 170 T HN 0.417 nan 8.240 nan 0.000 0.454 171 A N 1.341 124.192 122.820 0.050 0.000 2.019 171 A HA -0.068 4.250 4.320 -0.003 0.000 0.219 171 A C 2.213 179.803 177.584 0.011 0.000 1.164 171 A CA 1.285 53.340 52.037 0.031 0.000 0.644 171 A CB -0.304 18.718 19.000 0.036 0.000 0.805 171 A HN 0.383 nan 8.150 nan 0.000 0.449 172 R N -1.595 118.902 120.500 -0.005 0.000 2.393 172 R HA 0.311 4.648 4.340 -0.003 0.000 0.244 172 R C 1.077 177.351 176.300 -0.044 0.000 0.920 172 R CA 0.616 56.691 56.100 -0.040 0.000 1.076 172 R CB 0.148 30.393 30.300 -0.092 0.000 1.119 172 R HN 0.579 nan 8.270 nan 0.000 0.524 173 G N 1.547 110.337 108.800 -0.016 0.000 2.225 173 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.267 173 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.267 173 G C -0.290 174.602 174.900 -0.013 0.000 1.024 173 G CA 0.348 45.444 45.100 -0.007 0.000 0.784 173 G HN 0.268 nan 8.290 nan 0.000 0.507 174 K N 0.446 120.830 120.400 -0.026 0.000 2.138 174 K HA 0.501 4.818 4.320 -0.003 0.000 0.263 174 K C -2.424 174.236 176.600 0.100 0.000 0.965 174 K CA -2.230 54.042 56.287 -0.025 0.000 0.868 174 K CB 1.597 33.954 32.500 -0.239 0.000 1.083 174 K HN -0.037 nan 8.250 nan 0.000 0.443 175 P HA -0.000 nan 4.420 nan 0.000 0.268 175 P C -1.465 175.978 177.300 0.238 0.000 1.205 175 P CA -0.045 63.133 63.100 0.129 0.000 0.771 175 P CB 0.831 32.579 31.700 0.080 0.000 0.858 176 A N 3.796 126.708 122.820 0.152 0.000 2.359 176 A HA 0.679 4.997 4.320 -0.003 0.000 0.303 176 A C -0.638 176.961 177.584 0.025 0.000 1.066 176 A CA -0.616 51.472 52.037 0.086 0.000 0.730 176 A CB 1.231 20.211 19.000 -0.033 0.000 1.211 176 A HN 0.332 nan 8.150 nan 0.000 0.439 177 R N 2.792 123.310 120.500 0.030 0.000 2.435 177 R HA 0.485 4.823 4.340 -0.003 0.000 0.308 177 R C -1.421 174.879 176.300 -0.000 0.000 0.975 177 R CA -0.246 55.854 56.100 -0.000 0.000 0.867 177 R CB 1.199 31.501 30.300 0.003 0.000 1.171 177 R HN 0.700 nan 8.270 nan 0.000 0.470 178 I N 3.844 124.388 120.570 -0.043 0.000 2.406 178 I HA 0.240 4.408 4.170 -0.003 0.000 0.290 178 I C -0.109 175.977 176.117 -0.051 0.000 0.999 178 I CA -1.287 59.985 61.300 -0.047 0.000 1.124 178 I CB 1.933 39.853 38.000 -0.134 0.000 1.289 178 I HN 0.232 nan 8.210 nan 0.000 0.441 179 L N 8.776 129.982 121.223 -0.028 0.000 2.315 179 L HA 0.344 4.682 4.340 -0.003 0.000 0.283 179 L C -0.514 176.346 176.870 -0.016 0.000 1.089 179 L CA 0.131 54.954 54.840 -0.029 0.000 0.833 179 L CB 0.937 42.988 42.059 -0.015 0.000 1.170 179 L HN 0.311 nan 8.230 nan 0.000 0.442 180 V N 6.872 126.774 119.914 -0.021 0.000 2.384 180 V HA 0.498 4.615 4.120 -0.003 0.000 0.287 180 V C -0.396 175.794 176.094 0.161 0.000 1.020 180 V CA -0.571 61.760 62.300 0.052 0.000 0.850 180 V CB 1.317 33.159 31.823 0.032 0.000 0.987 180 V HN 0.674 nan 8.190 nan 0.000 0.436 181 L N 4.852 126.187 121.223 0.187 0.000 2.408 181 L HA 0.968 5.306 4.340 -0.003 0.000 0.268 181 L C -0.266 176.735 176.870 0.219 0.000 0.986 181 L CA -0.351 54.617 54.840 0.213 0.000 0.820 181 L CB 1.886 44.044 42.059 0.164 0.000 1.303 181 L HN 0.725 nan 8.230 nan 0.000 0.411 182 A N 4.610 127.539 122.820 0.182 0.000 2.356 182 A HA 0.819 5.136 4.320 -0.003 0.000 0.310 182 A C -1.950 175.667 177.584 0.056 0.000 1.075 182 A CA -0.470 51.621 52.037 0.090 0.000 0.746 182 A CB 1.453 20.401 19.000 -0.086 0.000 1.221 182 A HN 0.801 nan 8.150 nan 0.000 0.443 183 L N 1.790 123.030 121.223 0.028 0.000 2.438 183 L HA 0.723 5.061 4.340 -0.003 0.000 0.270 183 L C -1.200 175.632 176.870 -0.062 0.000 0.972 183 L CA -0.101 54.667 54.840 -0.120 0.000 0.831 183 L CB 1.832 43.660 42.059 -0.385 0.000 1.273 183 L HN 0.667 nan 8.230 nan 0.000 0.405 184 E N 4.633 124.802 120.200 -0.052 0.000 2.272 184 E HA 0.575 4.923 4.350 -0.003 0.000 0.269 184 E C -1.393 175.232 176.600 0.041 0.000 0.877 184 E CA -0.595 55.823 56.400 0.030 0.000 0.755 184 E CB 2.846 32.544 29.700 -0.003 0.000 1.192 184 E HN 0.380 nan 8.360 nan 0.000 0.422 185 V N 2.419 122.418 119.914 0.142 0.000 2.340 185 V HA 0.117 4.235 4.120 -0.003 0.000 0.277 185 V C 0.853 177.032 176.094 0.141 0.000 1.017 185 V CA -0.264 62.108 62.300 0.120 0.000 0.820 185 V CB 1.074 32.970 31.823 0.123 0.000 1.028 185 V HN 0.798 nan 8.190 nan 0.000 0.436 186 S N 1.420 117.188 115.700 0.114 0.000 2.506 186 S HA -0.075 4.393 4.470 -0.003 0.000 0.219 186 S C 1.835 176.513 174.600 0.130 0.000 1.031 186 S CA 0.645 58.915 58.200 0.116 0.000 0.911 186 S CB 0.158 63.397 63.200 0.065 0.000 0.812 186 S HN 0.770 nan 8.310 nan 0.000 0.497 187 T N 1.057 115.680 114.554 0.116 0.000 2.962 187 T HA -0.117 4.231 4.350 -0.003 0.000 0.270 187 T C 1.956 176.698 174.700 0.070 0.000 1.088 187 T CA 1.708 63.868 62.100 0.100 0.000 1.127 187 T CB -1.475 67.445 68.868 0.088 0.000 0.883 187 T HN 0.603 nan 8.240 nan 0.000 0.493 188 T N -0.009 114.581 114.554 0.059 0.000 3.051 188 T HA 0.104 4.452 4.350 -0.003 0.000 0.269 188 T C 1.604 176.339 174.700 0.058 0.000 1.127 188 T CA 0.571 62.690 62.100 0.031 0.000 1.107 188 T CB -0.694 68.194 68.868 0.032 0.000 0.898 188 T HN 0.402 nan 8.240 nan 0.000 0.517 189 M N 0.775 120.432 119.600 0.094 0.000 2.505 189 M HA 0.280 4.758 4.480 -0.003 0.000 0.230 189 M C 2.030 178.380 176.300 0.083 0.000 1.153 189 M CA -0.130 55.228 55.300 0.097 0.000 0.997 189 M CB 0.135 32.823 32.600 0.147 0.000 1.606 189 M HN 0.168 nan 8.290 nan 0.000 0.481 190 V N 0.940 120.899 119.914 0.076 0.000 2.332 190 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 190 V C 2.388 178.525 176.094 0.072 0.000 1.055 190 V CA 1.997 64.344 62.300 0.079 0.000 1.038 190 V CB -0.281 31.590 31.823 0.079 0.000 0.651 190 V HN 0.480 nan 8.190 nan 0.000 0.450 191 R N -0.089 120.440 120.500 0.047 0.000 2.115 191 R HA -0.070 4.268 4.340 -0.003 0.000 0.230 191 R C 2.617 178.948 176.300 0.051 0.000 1.111 191 R CA 1.484 57.608 56.100 0.041 0.000 0.976 191 R CB -1.135 29.134 30.300 -0.051 0.000 0.870 191 R HN 0.643 nan 8.270 nan 0.000 0.445 192 S N 0.966 116.685 115.700 0.032 0.000 2.356 192 S HA -0.136 4.332 4.470 -0.003 0.000 0.223 192 S C 1.717 176.334 174.600 0.029 0.000 1.032 192 S CA 1.102 59.315 58.200 0.021 0.000 1.005 192 S CB 0.084 63.290 63.200 0.009 0.000 0.867 192 S HN 0.196 nan 8.310 nan 0.000 0.449 193 E N 1.083 121.311 120.200 0.046 0.000 2.106 193 E HA -0.014 4.334 4.350 -0.003 0.000 0.192 193 E C 2.193 178.796 176.600 0.005 0.000 0.984 193 E CA 0.799 57.225 56.400 0.043 0.000 0.806 193 E CB -0.515 29.230 29.700 0.075 0.000 0.750 193 E HN 0.546 nan 8.360 nan 0.000 0.458 194 L N 0.661 121.889 121.223 0.009 0.000 2.042 194 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 194 L C 2.638 179.349 176.870 -0.266 0.000 1.076 194 L CA 1.472 56.260 54.840 -0.087 0.000 0.749 194 L CB -0.399 41.704 42.059 0.073 0.000 0.893 194 L HN 0.148 nan 8.230 nan 0.000 0.432 195 E N -0.060 120.110 120.200 -0.049 0.000 2.058 195 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 195 E C 2.232 178.804 176.600 -0.047 0.000 0.997 195 E CA 1.699 58.103 56.400 0.007 0.000 0.801 195 E CB 0.084 29.837 29.700 0.089 0.000 0.746 195 E HN 0.326 nan 8.360 nan 0.000 0.450 196 S N 0.177 115.858 115.700 -0.032 0.000 2.356 196 S HA -0.147 4.321 4.470 -0.003 0.000 0.223 196 S C 1.936 176.513 174.600 -0.038 0.000 1.032 196 S CA 1.247 59.434 58.200 -0.022 0.000 1.005 196 S CB -0.276 62.923 63.200 -0.002 0.000 0.867 196 S HN 0.283 nan 8.310 nan 0.000 0.449 197 I N 1.480 122.013 120.570 -0.062 0.000 2.127 197 I HA -0.251 3.917 4.170 -0.003 0.000 0.241 197 I C 2.405 178.470 176.117 -0.087 0.000 1.075 197 I CA 1.723 62.983 61.300 -0.066 0.000 1.334 197 I CB -0.436 37.519 38.000 -0.074 0.000 1.040 197 I HN 0.268 nan 8.210 nan 0.000 0.405 198 D N 0.652 120.952 120.400 -0.168 0.000 2.084 198 D HA -0.179 4.458 4.640 -0.003 0.000 0.194 198 D C 2.153 178.428 176.300 -0.042 0.000 0.990 198 D CA 1.666 55.586 54.000 -0.134 0.000 0.826 198 D CB 0.017 40.663 40.800 -0.257 0.000 0.971 198 D HN 0.306 nan 8.370 nan 0.000 0.453 199 A N 0.003 122.806 122.820 -0.028 0.000 1.858 199 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 199 A C 2.332 179.916 177.584 -0.000 0.000 1.190 199 A CA 1.203 53.241 52.037 0.002 0.000 0.617 199 A CB -0.803 18.203 19.000 0.010 0.000 0.827 199 A HN 0.373 nan 8.150 nan 0.000 0.443 200 L N -1.571 119.648 121.223 -0.006 0.000 2.492 200 L HA -0.006 4.332 4.340 -0.003 0.000 0.223 200 L C 0.378 177.248 176.870 0.001 0.000 1.132 200 L CA 0.101 54.941 54.840 -0.000 0.000 0.850 200 L CB -0.246 41.814 42.059 0.002 0.000 0.966 200 L HN 0.358 nan 8.230 nan 0.000 0.454 201 Q N 1.174 120.971 119.800 -0.006 0.000 2.453 201 Q HA -0.201 4.137 4.340 -0.003 0.000 0.294 201 Q C -0.005 175.996 176.000 0.002 0.000 1.295 201 Q CA 1.154 56.955 55.803 -0.003 0.000 0.853 201 Q CB -1.687 27.053 28.738 0.003 0.000 1.193 201 Q HN 0.789 nan 8.270 nan 0.000 0.461 202 E N -1.748 118.453 120.200 0.002 0.000 2.221 202 E HA 0.583 4.931 4.350 -0.003 0.000 0.268 202 E C -0.204 176.401 176.600 0.009 0.000 0.933 202 E CA -0.690 55.715 56.400 0.010 0.000 0.809 202 E CB 1.027 30.737 29.700 0.016 0.000 1.190 202 E HN 0.117 nan 8.360 nan 0.000 0.406 203 T N 0.990 115.553 114.554 0.015 0.000 2.855 203 T HA 0.308 4.655 4.350 -0.003 0.000 0.290 203 T C -0.120 174.593 174.700 0.022 0.000 0.941 203 T CA -0.805 61.303 62.100 0.014 0.000 1.030 203 T CB -0.212 68.666 68.868 0.016 0.000 0.935 203 T HN 0.372 nan 8.240 nan 0.000 0.564 204 R N 3.197 123.712 120.500 0.024 0.000 2.265 204 R HA 0.432 4.770 4.340 -0.003 0.000 0.328 204 R C 1.238 177.568 176.300 0.049 0.000 0.969 204 R CA -0.627 55.499 56.100 0.044 0.000 0.832 204 R CB 0.993 31.322 30.300 0.049 0.000 1.139 204 R HN 0.833 nan 8.270 nan 0.000 0.457 205 I N -0.518 120.087 120.570 0.059 0.000 3.883 205 I HA 0.243 4.410 4.170 -0.003 0.000 0.326 205 I C 1.469 177.642 176.117 0.093 0.000 1.283 205 I CA 0.173 61.501 61.300 0.047 0.000 1.161 205 I CB 0.388 38.397 38.000 0.016 0.000 1.012 205 I HN 0.623 nan 8.210 nan 0.000 0.421 206 G N 3.503 112.406 108.800 0.172 0.000 2.476 206 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.218 206 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.218 206 G C 1.595 176.673 174.900 0.296 0.000 1.164 206 G CA 1.597 46.893 45.100 0.328 0.000 0.768 206 G HN 0.715 nan 8.290 nan 0.000 0.560 207 I N -0.735 119.941 120.570 0.176 0.000 2.399 207 I HA -0.031 4.137 4.170 -0.003 0.000 0.254 207 I C 2.646 178.818 176.117 0.093 0.000 1.146 207 I CA 1.475 62.856 61.300 0.135 0.000 1.412 207 I CB -0.351 37.701 38.000 0.086 0.000 1.076 207 I HN 0.148 nan 8.210 nan 0.000 0.432 208 A N 0.867 123.719 122.820 0.052 0.000 2.169 208 A HA 0.295 4.613 4.320 -0.003 0.000 0.212 208 A C 2.189 179.743 177.584 -0.050 0.000 1.153 208 A CA 0.627 52.657 52.037 -0.011 0.000 0.756 208 A CB -0.228 18.742 19.000 -0.049 0.000 0.813 208 A HN 0.521 nan 8.150 nan 0.000 0.471 209 L N -2.675 118.519 121.223 -0.048 0.000 2.526 209 L HA 0.335 4.673 4.340 -0.003 0.000 0.210 209 L C -0.037 176.679 176.870 -0.258 0.000 1.048 209 L CA -0.107 54.599 54.840 -0.223 0.000 0.852 209 L CB 0.002 41.812 42.059 -0.415 0.000 1.128 209 L HN 0.227 nan 8.230 nan 0.000 0.482 210 F N 0.770 120.732 119.950 0.021 0.000 2.379 210 F HA 0.367 4.892 4.527 -0.004 0.000 0.332 210 F C 0.792 176.616 175.800 0.041 0.000 1.096 210 F CA -0.426 57.593 58.000 0.031 0.000 1.105 210 F CB 1.526 40.538 39.000 0.021 0.000 1.189 210 F HN -0.070 nan 8.300 nan 0.000 0.515 211 S N 0.110 115.967 115.700 0.261 0.000 2.720 211 S HA 0.625 5.093 4.470 -0.003 0.000 0.287 211 S C -1.779 172.938 174.600 0.194 0.000 1.168 211 S CA -1.181 57.136 58.200 0.195 0.000 0.832 211 S CB 2.057 65.357 63.200 0.167 0.000 1.166 211 S HN 0.386 nan 8.310 nan 0.000 0.493 212 D N 0.098 120.604 120.400 0.176 0.000 2.185 212 D HA 0.694 5.331 4.640 -0.003 0.000 0.247 212 D C -0.743 175.627 176.300 0.116 0.000 1.027 212 D CA -0.125 53.947 54.000 0.121 0.000 0.861 212 D CB 1.527 42.380 40.800 0.089 0.000 1.202 212 D HN 0.730 nan 8.370 nan 0.000 0.453 213 C N 1.080 120.366 119.300 -0.022 0.000 3.302 213 C HA 0.716 5.174 4.460 -0.003 0.000 0.347 213 C C -1.616 173.249 174.990 -0.209 0.000 1.218 213 C CA -0.331 58.558 59.018 -0.215 0.000 1.234 213 C CB 0.859 28.368 27.740 -0.385 0.000 1.551 213 C HN 0.759 nan 8.230 nan 0.000 0.501 214 A N 2.886 125.556 122.820 -0.250 0.000 2.386 214 A HA 0.988 5.306 4.320 -0.003 0.000 0.311 214 A C -0.412 177.084 177.584 -0.147 0.000 1.068 214 A CA 0.252 52.193 52.037 -0.160 0.000 0.743 214 A CB 1.515 20.439 19.000 -0.125 0.000 1.258 214 A HN 2.120 nan 8.150 nan 0.000 0.429 215 S N 0.139 115.820 115.700 -0.032 0.000 2.556 215 S HA 0.915 5.383 4.470 -0.003 0.000 0.271 215 S C -0.681 174.052 174.600 0.222 0.000 1.135 215 S CA -0.089 58.149 58.200 0.063 0.000 0.858 215 S CB 1.625 64.875 63.200 0.083 0.000 1.114 215 S HN 2.386 nan 8.310 nan 0.000 0.468 216 A N 0.887 123.806 122.820 0.166 0.000 2.572 216 A HA 0.905 5.223 4.320 -0.003 0.000 0.295 216 A C -0.523 176.948 177.584 -0.188 0.000 1.072 216 A CA -0.402 51.679 52.037 0.074 0.000 0.691 216 A CB 1.373 20.393 19.000 0.034 0.000 1.291 216 A HN 2.214 nan 8.150 nan 0.000 0.404 217 V N -0.648 119.026 119.914 -0.399 0.000 3.102 217 V HA 0.807 4.925 4.120 -0.003 0.000 0.312 217 V C -1.007 174.948 176.094 -0.233 0.000 1.135 217 V CA -1.018 61.039 62.300 -0.404 0.000 1.022 217 V CB 1.882 33.302 31.823 -0.671 0.000 1.056 217 V HN 0.704 nan 8.190 nan 0.000 0.436 218 I N 3.496 123.967 120.570 -0.165 0.000 2.321 218 I HA 0.465 4.632 4.170 -0.003 0.000 0.291 218 I C -0.448 175.602 176.117 -0.112 0.000 0.998 218 I CA -0.317 60.916 61.300 -0.112 0.000 1.227 218 I CB 1.191 39.147 38.000 -0.073 0.000 1.368 218 I HN 0.627 nan 8.210 nan 0.000 0.466 219 L N 6.357 127.514 121.223 -0.109 0.000 2.282 219 L HA 0.486 4.823 4.340 -0.003 0.000 0.288 219 L C 0.086 176.911 176.870 -0.075 0.000 1.033 219 L CA 0.307 55.088 54.840 -0.097 0.000 0.807 219 L CB 1.549 43.534 42.059 -0.123 0.000 1.209 219 L HN 0.649 nan 8.230 nan 0.000 0.423 220 S N 2.771 118.441 115.700 -0.050 0.000 2.532 220 S HA 0.438 4.906 4.470 -0.003 0.000 0.301 220 S C 0.485 175.073 174.600 -0.019 0.000 1.083 220 S CA -0.603 57.578 58.200 -0.031 0.000 1.025 220 S CB 1.012 64.200 63.200 -0.019 0.000 1.056 220 S HN 0.783 nan 8.310 nan 0.000 0.494 221 N N 2.537 121.234 118.700 -0.005 0.000 2.280 221 N HA 0.189 4.927 4.740 -0.003 0.000 0.192 221 N C 1.226 176.750 175.510 0.023 0.000 1.109 221 N CA 0.893 53.951 53.050 0.013 0.000 0.855 221 N CB -0.102 38.401 38.487 0.026 0.000 0.974 221 N HN 1.131 nan 8.380 nan 0.000 0.482 222 G N 0.568 109.378 108.800 0.016 0.000 2.267 222 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.257 222 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.257 222 G C 0.012 174.923 174.900 0.019 0.000 0.998 222 G CA 0.259 45.368 45.100 0.015 0.000 0.620 222 G HN 0.399 nan 8.290 nan 0.000 0.529 223 I N 1.876 122.463 120.570 0.028 0.000 2.517 223 I HA 0.363 4.531 4.170 -0.003 0.000 0.285 223 I C 1.702 177.835 176.117 0.026 0.000 1.106 223 I CA 1.461 62.779 61.300 0.030 0.000 1.402 223 I CB 0.452 38.477 38.000 0.041 0.000 1.399 223 I HN 0.976 nan 8.210 nan 0.000 0.535 224 G N 4.291 113.102 108.800 0.018 0.000 2.147 224 G HA2 -0.199 3.758 3.960 -0.003 0.000 0.244 224 G HA3 -0.199 3.758 3.960 -0.003 0.000 0.244 224 G C 0.069 174.975 174.900 0.009 0.000 1.005 224 G CA -0.362 44.746 45.100 0.013 0.000 0.713 224 G HN 0.636 nan 8.290 nan 0.000 0.515 225 E N -0.026 120.179 120.200 0.008 0.000 2.248 225 E HA 0.607 4.955 4.350 -0.003 0.000 0.272 225 E C 0.775 177.375 176.600 0.000 0.000 1.008 225 E CA -0.068 56.333 56.400 0.002 0.000 0.856 225 E CB 1.546 31.247 29.700 0.001 0.000 1.120 225 E HN 0.717 nan 8.360 nan 0.000 0.397 226 A N 3.914 126.733 122.820 -0.003 0.000 2.565 226 A HA 0.132 4.450 4.320 -0.003 0.000 0.237 226 A C -1.957 175.625 177.584 -0.004 0.000 1.053 226 A CA -0.803 51.231 52.037 -0.004 0.000 0.755 226 A CB -0.633 18.363 19.000 -0.007 0.000 0.980 226 A HN 0.274 nan 8.150 nan 0.000 0.506 227 P HA 0.144 nan 4.420 nan 0.000 0.263 227 P C 0.703 177.999 177.300 -0.005 0.000 1.195 227 P CA 1.589 64.688 63.100 -0.003 0.000 0.762 227 P CB 0.246 31.945 31.700 -0.002 0.000 0.799 228 G N 2.119 110.916 108.800 -0.006 0.000 2.333 228 G HA2 -0.283 3.674 3.960 -0.003 0.000 0.296 228 G HA3 -0.283 3.674 3.960 -0.003 0.000 0.296 228 G C 0.077 174.969 174.900 -0.014 0.000 1.059 228 G CA 0.058 45.152 45.100 -0.010 0.000 1.050 228 G HN 0.723 nan 8.290 nan 0.000 0.508 229 K N 1.126 121.518 120.400 -0.013 0.000 2.401 229 K HA 0.461 4.779 4.320 -0.003 0.000 0.278 229 K C -0.954 175.632 176.600 -0.024 0.000 1.018 229 K CA -1.276 55.002 56.287 -0.016 0.000 0.981 229 K CB 0.612 33.105 32.500 -0.012 0.000 0.933 229 K HN 0.219 nan 8.250 nan 0.000 0.477 230 P HA 0.246 nan 4.420 nan 0.000 0.274 230 P C -1.379 175.894 177.300 -0.044 0.000 1.237 230 P CA -0.535 62.541 63.100 -0.041 0.000 0.793 230 P CB 1.472 33.147 31.700 -0.043 0.000 0.977 231 A N 0.796 123.580 122.820 -0.060 0.000 2.583 231 A HA 0.564 4.882 4.320 -0.003 0.000 0.289 231 A C 0.582 178.098 177.584 -0.113 0.000 1.151 231 A CA -0.573 51.426 52.037 -0.064 0.000 0.695 231 A CB 0.425 19.402 19.000 -0.039 0.000 1.290 231 A HN 0.304 nan 8.150 nan 0.000 0.419 232 I N -0.981 119.503 120.570 -0.143 0.000 2.628 232 I HA 0.150 4.318 4.170 -0.003 0.000 0.255 232 I C -0.321 175.502 176.117 -0.490 0.000 1.119 232 I CA 1.100 62.205 61.300 -0.325 0.000 1.448 232 I CB -0.125 37.676 38.000 -0.332 0.000 1.133 232 I HN 0.523 nan 8.210 nan 0.000 0.438 233 Y N -0.104 120.160 120.300 -0.061 0.000 2.524 233 Y HA 0.433 4.981 4.550 -0.004 0.000 0.347 233 Y C -0.707 175.161 175.900 -0.054 0.000 1.005 233 Y CA -1.629 56.434 58.100 -0.063 0.000 1.025 233 Y CB 1.188 39.617 38.460 -0.051 0.000 1.275 233 Y HN -0.145 nan 8.280 nan 0.000 0.460 234 D N 2.202 122.668 120.400 0.110 0.000 2.177 234 D HA 0.265 4.903 4.640 -0.003 0.000 0.247 234 D C -1.025 175.328 176.300 0.089 0.000 1.063 234 D CA -0.485 53.556 54.000 0.070 0.000 0.867 234 D CB 2.556 43.375 40.800 0.032 0.000 1.168 234 D HN 0.332 nan 8.370 nan 0.000 0.445 235 L N 3.097 124.376 121.223 0.093 0.000 2.261 235 L HA 0.179 4.517 4.340 -0.003 0.000 0.289 235 L C 0.470 177.435 176.870 0.159 0.000 1.059 235 L CA 0.019 54.938 54.840 0.131 0.000 0.816 235 L CB 0.386 42.532 42.059 0.144 0.000 1.191 235 L HN 0.405 nan 8.230 nan 0.000 0.431 236 L N 4.420 125.712 121.223 0.115 0.000 2.298 236 L HA 0.476 4.814 4.340 -0.003 0.000 0.209 236 L C 1.059 177.880 176.870 -0.081 0.000 1.084 236 L CA 0.523 55.388 54.840 0.041 0.000 0.816 236 L CB -0.309 41.777 42.059 0.045 0.000 0.967 236 L HN 0.784 nan 8.230 nan 0.000 0.460 237 G N -1.153 107.614 108.800 -0.055 0.000 2.441 237 G HA2 0.416 4.373 3.960 -0.003 0.000 0.294 237 G HA3 0.416 4.373 3.960 -0.003 0.000 0.294 237 G C -2.609 172.275 174.900 -0.027 0.000 1.393 237 G CA -0.383 44.489 45.100 -0.379 0.000 0.796 237 G HN 0.112 nan 8.290 nan 0.000 0.494 238 W N -1.053 120.201 121.300 -0.076 0.000 3.275 238 W HA 0.829 5.487 4.660 -0.003 0.000 0.306 238 W C -1.160 175.313 176.519 -0.076 0.000 1.259 238 W CA -1.045 56.251 57.345 -0.082 0.000 1.194 238 W CB 1.207 30.627 29.460 -0.067 0.000 1.375 238 W HN 0.541 nan 8.180 nan 0.000 0.564 239 E N 2.217 122.507 120.200 0.148 0.000 2.340 239 E HA 0.398 4.745 4.350 -0.003 0.000 0.273 239 E C -1.156 175.492 176.600 0.080 0.000 0.891 239 E CA -0.917 55.527 56.400 0.075 0.000 0.757 239 E CB 2.517 32.215 29.700 -0.003 0.000 1.231 239 E HN 0.561 nan 8.360 nan 0.000 0.439 240 N N 0.962 119.703 118.700 0.068 0.000 2.308 240 N HA 0.491 5.229 4.740 -0.003 0.000 0.283 240 N C -0.823 174.705 175.510 0.031 0.000 1.105 240 N CA -0.724 52.347 53.050 0.035 0.000 0.840 240 N CB 2.565 41.075 38.487 0.038 0.000 1.633 240 N HN 0.256 nan 8.380 nan 0.000 0.476 241 R N 0.666 121.179 120.500 0.022 0.000 2.643 241 R HA 0.420 4.758 4.340 -0.003 0.000 0.269 241 R C -1.337 174.985 176.300 0.037 0.000 1.037 241 R CA -0.727 55.393 56.100 0.034 0.000 0.894 241 R CB 2.272 32.598 30.300 0.043 0.000 1.238 241 R HN 0.429 nan 8.270 nan 0.000 0.459 242 V N 3.626 123.563 119.914 0.039 0.000 2.394 242 V HA 0.418 4.536 4.120 -0.003 0.000 0.282 242 V C 0.633 176.757 176.094 0.050 0.000 1.031 242 V CA -0.694 61.632 62.300 0.044 0.000 0.881 242 V CB 1.601 33.446 31.823 0.037 0.000 0.982 242 V HN 0.541 nan 8.190 nan 0.000 0.451 243 I N 7.683 128.288 120.570 0.058 0.000 2.421 243 I HA 0.201 4.369 4.170 -0.003 0.000 0.291 243 I C -2.048 174.096 176.117 0.045 0.000 1.089 243 I CA -1.449 59.883 61.300 0.053 0.000 1.354 243 I CB 0.891 38.924 38.000 0.055 0.000 1.413 243 I HN 0.418 nan 8.210 nan 0.000 0.513 244 P HA -0.005 nan 4.420 nan 0.000 0.268 244 P C -0.388 176.947 177.300 0.058 0.000 1.208 244 P CA 0.182 63.310 63.100 0.048 0.000 0.777 244 P CB 0.310 32.035 31.700 0.042 0.000 0.875 245 D N 0.040 120.485 120.400 0.076 0.000 2.772 245 D HA -0.134 4.504 4.640 -0.003 0.000 0.233 245 D C 0.054 176.452 176.300 0.162 0.000 1.143 245 D CA 1.638 55.711 54.000 0.122 0.000 0.700 245 D CB -1.836 39.028 40.800 0.106 0.000 1.076 245 D HN 0.477 nan 8.370 nan 0.000 0.430 246 S N -2.440 113.306 115.700 0.076 0.000 2.846 246 S HA 0.254 4.722 4.470 -0.003 0.000 0.249 246 S C 1.260 175.808 174.600 -0.087 0.000 1.028 246 S CA -0.523 57.632 58.200 -0.075 0.000 1.043 246 S CB 0.724 63.886 63.200 -0.064 0.000 0.990 246 S HN 0.022 nan 8.310 nan 0.000 0.564 247 E N 2.511 122.752 120.200 0.069 0.000 2.118 247 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 247 E C 1.865 178.511 176.600 0.077 0.000 0.992 247 E CA 1.776 58.225 56.400 0.082 0.000 0.804 247 E CB -0.414 29.359 29.700 0.121 0.000 0.741 247 E HN 0.882 nan 8.360 nan 0.000 0.458 248 H N -0.393 118.698 119.070 0.035 0.000 2.547 248 H HA 0.095 4.649 4.556 -0.004 0.000 0.272 248 H C 0.553 175.904 175.328 0.038 0.000 0.989 248 H CA 0.907 56.976 56.048 0.036 0.000 1.214 248 H CB 0.097 29.876 29.762 0.029 0.000 1.389 248 H HN 0.158 nan 8.280 nan 0.000 0.577 249 D N 0.622 120.788 120.400 -0.390 0.000 2.289 249 D HA 0.068 4.706 4.640 -0.003 0.000 0.207 249 D C 0.144 176.395 176.300 -0.081 0.000 0.966 249 D CA 0.317 54.160 54.000 -0.261 0.000 0.868 249 D CB 0.713 41.333 40.800 -0.301 0.000 0.943 249 D HN 0.236 nan 8.370 nan 0.000 0.514 250 L N -0.446 120.755 121.223 -0.037 0.000 2.526 250 L HA 0.573 4.911 4.340 -0.003 0.000 0.263 250 L C -0.767 176.130 176.870 0.046 0.000 0.943 250 L CA -0.147 54.703 54.840 0.016 0.000 0.859 250 L CB 2.154 44.220 42.059 0.012 0.000 1.313 250 L HN 0.009 nan 8.230 nan 0.000 0.406 251 G N 2.527 111.376 108.800 0.081 0.000 2.451 251 G HA2 0.531 4.489 3.960 -0.003 0.000 0.292 251 G HA3 0.531 4.489 3.960 -0.003 0.000 0.292 251 G C -2.389 172.657 174.900 0.243 0.000 1.427 251 G CA -0.465 44.710 45.100 0.125 0.000 0.792 251 G HN 0.402 nan 8.290 nan 0.000 0.498 252 F N 1.615 121.579 119.950 0.023 0.000 3.164 252 F HA 0.408 4.932 4.527 -0.004 0.000 0.375 252 F C -1.285 174.621 175.800 0.177 0.000 1.257 252 F CA -1.477 56.553 58.000 0.051 0.000 1.171 252 F CB 1.620 40.576 39.000 -0.074 0.000 1.588 252 F HN 0.250 nan 8.300 nan 0.000 0.604 253 D N 3.705 124.171 120.400 0.111 0.000 2.225 253 D HA 0.223 4.861 4.640 -0.003 0.000 0.248 253 D C -0.077 176.179 176.300 -0.073 0.000 1.096 253 D CA 0.007 54.041 54.000 0.058 0.000 0.863 253 D CB 2.766 43.578 40.800 0.019 0.000 1.156 253 D HN 0.254 nan 8.370 nan 0.000 0.450 254 V N 2.179 122.032 119.914 -0.101 0.000 2.872 254 V HA 0.075 4.193 4.120 -0.003 0.000 0.307 254 V C -0.097 175.743 176.094 -0.423 0.000 1.072 254 V CA 0.765 62.747 62.300 -0.531 0.000 1.148 254 V CB 1.236 32.849 31.823 -0.351 0.000 0.954 254 V HN 0.658 nan 8.190 nan 0.000 0.490 255 D N 4.359 124.422 120.400 -0.561 0.000 2.654 255 D HA 0.484 5.122 4.640 -0.003 0.000 0.231 255 D C -2.124 173.960 176.300 -0.361 0.000 1.239 255 D CA -0.867 52.919 54.000 -0.356 0.000 0.790 255 D CB 2.243 42.873 40.800 -0.284 0.000 1.480 255 D HN 0.259 nan 8.370 nan 0.000 0.442 256 P HA -0.116 nan 4.420 nan 0.000 0.220 256 P C 0.936 178.120 177.300 -0.194 0.000 1.144 256 P CA 1.144 64.124 63.100 -0.200 0.000 0.800 256 P CB 0.099 31.720 31.700 -0.132 0.000 0.772 257 M N -1.814 117.671 119.600 -0.192 0.000 2.453 257 M HA 0.266 4.744 4.480 -0.003 0.000 0.239 257 M C 1.108 177.302 176.300 -0.177 0.000 1.151 257 M CA 0.406 55.618 55.300 -0.147 0.000 0.989 257 M CB 0.427 32.970 32.600 -0.095 0.000 1.548 257 M HN 0.062 nan 8.290 nan 0.000 0.479 258 G N 0.450 109.042 108.800 -0.346 0.000 2.460 258 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.208 258 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.208 258 G C -1.633 172.782 174.900 -0.807 0.000 1.185 258 G CA -0.833 44.001 45.100 -0.443 0.000 1.262 258 G HN 0.357 nan 8.290 nan 0.000 0.522 259 W N 1.290 122.324 121.300 -0.444 0.000 2.998 259 W HA 0.629 5.287 4.660 -0.004 0.000 0.335 259 W C -0.532 175.598 176.519 -0.649 0.000 1.110 259 W CA -0.794 56.078 57.345 -0.787 0.000 1.230 259 W CB 2.140 30.554 29.460 -1.744 0.000 1.405 259 W HN 0.204 nan 8.180 nan 0.000 0.493 260 K N 2.316 122.579 120.400 -0.227 0.000 2.185 260 K HA 0.406 4.723 4.320 -0.003 0.000 0.269 260 K C -0.223 176.451 176.600 0.123 0.000 0.987 260 K CA -0.802 55.464 56.287 -0.036 0.000 0.865 260 K CB 2.246 34.731 32.500 -0.026 0.000 1.090 260 K HN 0.173 nan 8.250 nan 0.000 0.450 261 V N 2.832 122.892 119.914 0.244 0.000 2.637 261 V HA 0.112 4.230 4.120 -0.003 0.000 0.296 261 V C 0.358 176.562 176.094 0.184 0.000 1.046 261 V CA -0.613 61.869 62.300 0.304 0.000 1.066 261 V CB 1.114 33.081 31.823 0.240 0.000 0.968 261 V HN 0.356 nan 8.190 nan 0.000 0.483 262 V N 6.157 126.175 119.914 0.173 0.000 2.448 262 V HA 0.611 4.728 4.120 -0.003 0.000 0.295 262 V C -0.489 175.664 176.094 0.099 0.000 1.025 262 V CA -0.500 61.871 62.300 0.118 0.000 0.859 262 V CB 1.502 33.390 31.823 0.109 0.000 0.988 262 V HN 0.656 nan 8.190 nan 0.000 0.431 263 L N 5.226 126.497 121.223 0.079 0.000 2.580 263 L HA 0.634 4.972 4.340 -0.003 0.000 0.266 263 L C -0.076 176.818 176.870 0.040 0.000 0.955 263 L CA 0.192 55.068 54.840 0.061 0.000 0.886 263 L CB 2.143 44.252 42.059 0.084 0.000 1.263 263 L HN 0.777 nan 8.230 nan 0.000 0.406 264 S N 3.919 119.627 115.700 0.013 0.000 2.722 264 S HA 0.743 5.211 4.470 -0.003 0.000 0.292 264 S C -2.024 172.577 174.600 0.000 0.000 1.135 264 S CA -1.035 57.171 58.200 0.010 0.000 1.003 264 S CB 1.356 64.550 63.200 -0.011 0.000 1.067 264 S HN 0.574 nan 8.310 nan 0.000 0.546 265 P HA 0.081 nan 4.420 nan 0.000 0.226 265 P C 0.920 178.209 177.300 -0.018 0.000 1.153 265 P CA 0.756 63.856 63.100 0.000 0.000 0.777 265 P CB 0.019 31.725 31.700 0.010 0.000 0.794 266 R N -0.849 119.635 120.500 -0.027 0.000 2.236 266 R HA 0.012 4.350 4.340 -0.003 0.000 0.208 266 R C 1.905 178.165 176.300 -0.067 0.000 1.036 266 R CA 0.488 56.563 56.100 -0.042 0.000 1.001 266 R CB -0.861 29.413 30.300 -0.044 0.000 0.896 266 R HN 0.097 nan 8.270 nan 0.000 0.464 267 V N 1.960 121.831 119.914 -0.071 0.000 2.252 267 V HA -0.192 3.926 4.120 -0.003 0.000 0.249 267 V C -0.807 175.202 176.094 -0.143 0.000 1.056 267 V CA 1.924 64.166 62.300 -0.097 0.000 1.022 267 V CB -1.190 30.590 31.823 -0.071 0.000 0.641 267 V HN 0.237 nan 8.190 nan 0.000 0.445 268 P HA -0.069 nan 4.420 nan 0.000 0.218 268 P C 1.870 179.077 177.300 -0.156 0.000 1.149 268 P CA 1.092 64.098 63.100 -0.157 0.000 0.817 268 P CB -0.087 31.547 31.700 -0.110 0.000 0.785 269 V N -0.492 119.355 119.914 -0.111 0.000 2.358 269 V HA -0.190 3.927 4.120 -0.003 0.000 0.246 269 V C 2.458 178.492 176.094 -0.100 0.000 1.047 269 V CA 1.522 63.768 62.300 -0.091 0.000 1.035 269 V CB -1.196 30.592 31.823 -0.058 0.000 0.658 269 V HN 0.047 nan 8.190 nan 0.000 0.452 270 L N 0.114 121.274 121.223 -0.106 0.000 2.056 270 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 270 L C 2.748 179.533 176.870 -0.142 0.000 1.078 270 L CA 1.453 56.239 54.840 -0.090 0.000 0.749 270 L CB -0.831 41.184 42.059 -0.074 0.000 0.901 270 L HN 0.340 nan 8.230 nan 0.000 0.433 271 A N 0.400 123.037 122.820 -0.304 0.000 1.858 271 A HA -0.260 4.058 4.320 -0.003 0.000 0.216 271 A C 2.413 179.746 177.584 -0.418 0.000 1.190 271 A CA 2.037 53.664 52.037 -0.684 0.000 0.617 271 A CB -0.516 17.844 19.000 -1.067 0.000 0.827 271 A HN 0.335 nan 8.150 nan 0.000 0.443 272 K N -0.229 120.005 120.400 -0.277 0.000 2.032 272 K HA -0.144 4.174 4.320 -0.003 0.000 0.209 272 K C 2.024 178.587 176.600 -0.062 0.000 1.048 272 K CA 1.511 57.710 56.287 -0.146 0.000 0.927 272 K CB -0.366 32.054 32.500 -0.132 0.000 0.712 272 K HN 0.351 nan 8.250 nan 0.000 0.441 273 A N 0.752 123.541 122.820 -0.052 0.000 2.067 273 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 273 A C 2.005 179.612 177.584 0.038 0.000 1.158 273 A CA 1.742 53.773 52.037 -0.010 0.000 0.661 273 A CB -0.507 18.485 19.000 -0.013 0.000 0.801 273 A HN 0.592 nan 8.150 nan 0.000 0.452 274 S N -0.292 115.454 115.700 0.076 0.000 2.461 274 S HA 0.020 4.488 4.470 -0.003 0.000 0.228 274 S C 1.772 176.484 174.600 0.186 0.000 1.005 274 S CA 0.843 59.134 58.200 0.152 0.000 0.942 274 S CB -0.617 62.737 63.200 0.257 0.000 0.776 274 S HN 0.456 nan 8.310 nan 0.000 0.514 275 L N 0.951 122.286 121.223 0.186 0.000 1.989 275 L HA -0.173 4.165 4.340 -0.003 0.000 0.211 275 L C 3.172 180.152 176.870 0.184 0.000 1.071 275 L CA 1.995 56.959 54.840 0.206 0.000 0.749 275 L CB -0.797 41.339 42.059 0.128 0.000 0.890 275 L HN 0.380 nan 8.230 nan 0.000 0.431 276 Q N -0.270 119.596 119.800 0.110 0.000 2.014 276 Q HA -0.195 4.143 4.340 -0.003 0.000 0.207 276 Q C -0.517 175.587 176.000 0.173 0.000 0.993 276 Q CA 2.518 58.391 55.803 0.116 0.000 0.850 276 Q CB -0.762 28.010 28.738 0.057 0.000 0.916 276 Q HN 0.362 nan 8.270 nan 0.000 0.417 277 P HA -0.090 nan 4.420 nan 0.000 0.219 277 P C 0.881 178.245 177.300 0.108 0.000 1.150 277 P CA 1.403 64.566 63.100 0.106 0.000 0.814 277 P CB -0.053 31.693 31.700 0.076 0.000 0.787 278 T N -0.776 113.855 114.554 0.129 0.000 2.777 278 T HA -0.189 4.159 4.350 -0.003 0.000 0.266 278 T C 1.766 176.531 174.700 0.107 0.000 1.040 278 T CA 1.238 63.400 62.100 0.104 0.000 1.141 278 T CB -1.173 67.762 68.868 0.112 0.000 0.868 278 T HN 0.086 nan 8.240 nan 0.000 0.444 279 Y N 2.185 122.516 120.300 0.051 0.000 2.145 279 Y HA -0.027 4.521 4.550 -0.004 0.000 0.286 279 Y C 2.552 178.454 175.900 0.003 0.000 1.145 279 Y CA 1.014 59.134 58.100 0.032 0.000 1.148 279 Y CB -0.683 37.855 38.460 0.130 0.000 0.981 279 Y HN 0.172 nan 8.280 nan 0.000 0.507 280 A N 0.323 123.224 122.820 0.136 0.000 1.908 280 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 280 A C 1.920 179.457 177.584 -0.078 0.000 1.181 280 A CA 2.129 54.181 52.037 0.025 0.000 0.627 280 A CB -0.906 18.157 19.000 0.104 0.000 0.818 280 A HN 0.569 nan 8.150 nan 0.000 0.445 281 D N -0.507 119.865 120.400 -0.048 0.000 2.097 281 D HA -0.121 4.517 4.640 -0.003 0.000 0.195 281 D C 1.872 178.093 176.300 -0.131 0.000 0.989 281 D CA 1.285 55.243 54.000 -0.069 0.000 0.827 281 D CB -0.521 40.259 40.800 -0.034 0.000 0.966 281 D HN 0.329 nan 8.370 nan 0.000 0.456 282 L N 0.421 121.542 121.223 -0.170 0.000 1.990 282 L HA -0.187 4.151 4.340 -0.003 0.000 0.213 282 L C 2.099 178.804 176.870 -0.275 0.000 1.072 282 L CA 1.552 56.254 54.840 -0.230 0.000 0.755 282 L CB -0.665 41.236 42.059 -0.263 0.000 0.889 282 L HN -0.025 nan 8.230 nan 0.000 0.432 283 L N -0.577 120.427 121.223 -0.364 0.000 2.093 283 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 283 L C 2.808 179.568 176.870 -0.182 0.000 1.085 283 L CA 1.751 56.402 54.840 -0.314 0.000 0.755 283 L CB -0.911 40.898 42.059 -0.418 0.000 0.904 283 L HN 0.576 nan 8.230 nan 0.000 0.435 284 S N -1.429 114.181 115.700 -0.150 0.000 2.399 284 S HA -0.204 4.264 4.470 -0.003 0.000 0.231 284 S C 2.100 176.639 174.600 -0.103 0.000 1.022 284 S CA 1.216 59.358 58.200 -0.098 0.000 0.983 284 S CB -0.875 62.282 63.200 -0.071 0.000 0.803 284 S HN 0.514 nan 8.310 nan 0.000 0.480 285 S N 1.418 117.039 115.700 -0.132 0.000 2.555 285 S HA 0.102 4.570 4.470 -0.003 0.000 0.230 285 S C 0.883 175.396 174.600 -0.146 0.000 0.978 285 S CA 0.464 58.578 58.200 -0.144 0.000 0.934 285 S CB -0.645 62.444 63.200 -0.185 0.000 0.766 285 S HN 0.810 nan 8.310 nan 0.000 0.533 286 L N -0.729 120.413 121.223 -0.134 0.000 3.443 286 L HA 0.453 4.791 4.340 -0.003 0.000 0.339 286 L C 1.010 177.827 176.870 -0.088 0.000 1.326 286 L CA -0.279 54.491 54.840 -0.116 0.000 0.920 286 L CB -0.570 41.410 42.059 -0.132 0.000 1.364 286 L HN 0.254 nan 8.230 nan 0.000 0.612 287 Q N -0.957 118.798 119.800 -0.074 0.000 2.436 287 Q HA -0.060 4.278 4.340 -0.003 0.000 0.209 287 Q C 0.309 176.286 176.000 -0.038 0.000 0.965 287 Q CA 1.440 57.212 55.803 -0.052 0.000 0.910 287 Q CB -0.043 28.671 28.738 -0.040 0.000 0.980 287 Q HN 0.436 nan 8.270 nan 0.000 0.491 288 D N 0.764 121.140 120.400 -0.040 0.000 2.347 288 D HA -0.047 4.591 4.640 -0.003 0.000 0.213 288 D C 1.092 177.377 176.300 -0.025 0.000 0.985 288 D CA 0.711 54.695 54.000 -0.028 0.000 0.879 288 D CB 0.272 41.056 40.800 -0.027 0.000 0.919 288 D HN 0.472 nan 8.370 nan 0.000 0.526 289 Q N -0.641 119.138 119.800 -0.036 0.000 2.317 289 Q HA 0.250 4.587 4.340 -0.003 0.000 0.220 289 Q C 0.153 176.127 176.000 -0.043 0.000 0.873 289 Q CA 0.095 55.883 55.803 -0.024 0.000 0.936 289 Q CB 1.337 30.061 28.738 -0.024 0.000 1.105 289 Q HN 0.188 nan 8.270 nan 0.000 0.520 290 L N 1.976 123.149 121.223 -0.085 0.000 2.325 290 L HA 0.476 4.814 4.340 -0.003 0.000 0.278 290 L C -2.200 174.621 176.870 -0.081 0.000 1.023 290 L CA -2.259 52.473 54.840 -0.180 0.000 0.811 290 L CB 0.796 42.738 42.059 -0.195 0.000 1.249 290 L HN -0.132 nan 8.230 nan 0.000 0.431 291 P HA 0.039 nan 4.420 nan 0.000 0.269 291 P C 0.505 177.830 177.300 0.042 0.000 1.215 291 P CA -0.329 62.800 63.100 0.048 0.000 0.780 291 P CB 0.656 32.458 31.700 0.169 0.000 0.898 292 S N -0.617 115.099 115.700 0.026 0.000 2.507 292 S HA -0.113 4.355 4.470 -0.003 0.000 0.235 292 S C 1.477 176.060 174.600 -0.028 0.000 0.988 292 S CA 0.901 59.105 58.200 0.007 0.000 0.944 292 S CB -1.053 62.150 63.200 0.005 0.000 0.762 292 S HN 0.509 nan 8.310 nan 0.000 0.526 293 S N -0.422 115.243 115.700 -0.059 0.000 2.603 293 S HA 0.204 4.672 4.470 -0.003 0.000 0.220 293 S C -0.295 173.996 174.600 -0.516 0.000 0.967 293 S CA -0.557 57.507 58.200 -0.228 0.000 0.920 293 S CB -0.625 62.434 63.200 -0.235 0.000 0.773 293 S HN 0.562 nan 8.310 nan 0.000 0.529 294 Y N 1.364 121.541 120.300 -0.205 0.000 2.705 294 Y HA 0.482 5.030 4.550 -0.004 0.000 0.355 294 Y C 0.916 176.743 175.900 -0.122 0.000 1.039 294 Y CA -0.683 57.161 58.100 -0.425 0.000 1.233 294 Y CB 0.964 39.019 38.460 -0.675 0.000 1.103 294 Y HN 0.210 nan 8.280 nan 0.000 0.624 295 Q N 0.939 120.818 119.800 0.131 0.000 2.519 295 Q HA 0.134 4.472 4.340 -0.003 0.000 0.248 295 Q C 0.102 176.375 176.000 0.456 0.000 0.804 295 Q CA -0.124 55.840 55.803 0.269 0.000 0.979 295 Q CB 1.055 29.873 28.738 0.133 0.000 1.282 295 Q HN 0.445 nan 8.270 nan 0.000 0.558 296 K N 0.646 121.270 120.400 0.373 0.000 2.118 296 K HA 0.376 4.694 4.320 -0.003 0.000 0.254 296 K C -2.448 174.446 176.600 0.490 0.000 0.961 296 K CA -1.811 54.695 56.287 0.365 0.000 0.876 296 K CB 1.791 34.393 32.500 0.170 0.000 1.077 296 K HN -0.332 nan 8.250 nan 0.000 0.440 297 P HA -0.266 nan 4.420 nan 0.000 0.216 297 P C 1.012 178.639 177.300 0.545 0.000 1.154 297 P CA 2.144 65.441 63.100 0.329 0.000 0.865 297 P CB -0.026 31.572 31.700 -0.171 0.000 0.789 298 A N -0.543 122.409 122.820 0.220 0.000 2.125 298 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 298 A C 1.732 179.571 177.584 0.426 0.000 1.156 298 A CA 1.653 53.795 52.037 0.175 0.000 0.671 298 A CB -1.182 17.828 19.000 0.017 0.000 0.794 298 A HN 0.114 nan 8.150 nan 0.000 0.459 299 D N -0.984 119.597 120.400 0.301 0.000 2.264 299 D HA 0.038 4.675 4.640 -0.003 0.000 0.208 299 D C 0.091 176.422 176.300 0.052 0.000 0.966 299 D CA 0.670 54.679 54.000 0.015 0.000 0.864 299 D CB -0.087 40.550 40.800 -0.272 0.000 0.933 299 D HN 0.485 nan 8.370 nan 0.000 0.499 300 F N 0.778 121.026 119.950 0.496 0.000 2.450 300 F HA 0.267 4.792 4.527 -0.004 0.000 0.328 300 F C 0.991 177.080 175.800 0.482 0.000 1.068 300 F CA -1.100 57.176 58.000 0.461 0.000 1.007 300 F CB 0.956 40.097 39.000 0.235 0.000 1.251 300 F HN -0.387 nan 8.300 nan 0.000 0.492 301 D N 0.266 120.968 120.400 0.503 0.000 2.264 301 D HA 0.138 4.776 4.640 -0.003 0.000 0.249 301 D C -1.278 175.209 176.300 0.311 0.000 1.070 301 D CA 0.056 54.306 54.000 0.417 0.000 0.912 301 D CB 0.989 41.952 40.800 0.271 0.000 1.193 301 D HN 0.324 nan 8.370 nan 0.000 0.427 302 W N 0.873 122.321 121.300 0.248 0.000 2.336 302 W HA 0.506 5.164 4.660 -0.004 0.000 0.315 302 W C -0.271 176.325 176.519 0.130 0.000 1.016 302 W CA -0.815 56.640 57.345 0.183 0.000 1.318 302 W CB 1.231 30.798 29.460 0.178 0.000 1.247 302 W HN 0.321 nan 8.180 nan 0.000 0.414 303 A N 5.749 128.684 122.820 0.192 0.000 2.798 303 A HA 0.488 4.806 4.320 -0.003 0.000 0.316 303 A C -0.105 177.577 177.584 0.163 0.000 1.506 303 A CA -0.276 51.848 52.037 0.144 0.000 1.162 303 A CB -0.235 18.792 19.000 0.045 0.000 1.138 303 A HN 0.580 nan 8.150 nan 0.000 0.532 304 M N 2.472 122.193 119.600 0.203 0.000 2.264 304 M HA 0.167 4.645 4.480 -0.003 0.000 0.352 304 M C 0.194 176.566 176.300 0.120 0.000 1.173 304 M CA -0.294 55.121 55.300 0.192 0.000 1.075 304 M CB 1.073 33.781 32.600 0.180 0.000 1.621 304 M HN 0.768 nan 8.290 nan 0.000 0.457 305 H N 6.254 125.360 119.070 0.061 0.000 2.955 305 H HA 0.186 4.740 4.556 -0.004 0.000 0.290 305 H C -2.140 173.191 175.328 0.006 0.000 1.047 305 H CA -1.122 54.946 56.048 0.033 0.000 1.484 305 H CB 0.737 30.514 29.762 0.025 0.000 1.501 305 H HN 0.248 nan 8.280 nan 0.000 0.521 306 P HA 0.073 nan 4.420 nan 0.000 0.237 306 P C 1.017 177.943 177.300 -0.623 0.000 1.788 306 P CA -0.038 62.738 63.100 -0.540 0.000 1.061 306 P CB -0.138 31.350 31.700 -0.353 0.000 1.967 307 G N 1.687 110.187 108.800 -0.499 0.000 2.432 307 G HA2 0.124 4.082 3.960 -0.003 0.000 0.219 307 G HA3 0.124 4.082 3.960 -0.003 0.000 0.219 307 G C 0.698 175.451 174.900 -0.244 0.000 1.135 307 G CA 0.651 45.598 45.100 -0.254 0.000 0.767 307 G HN 0.689 nan 8.290 nan 0.000 0.550 308 G N -3.040 105.532 108.800 -0.381 0.000 2.356 308 G HA2 0.555 4.513 3.960 -0.003 0.000 0.294 308 G HA3 0.555 4.513 3.960 -0.003 0.000 0.294 308 G C 0.556 175.116 174.900 -0.567 0.000 1.423 308 G CA 0.072 44.961 45.100 -0.352 0.000 0.806 308 G HN 0.639 nan 8.290 nan 0.000 0.527 309 A N -0.524 122.079 122.820 -0.362 0.000 1.908 309 A HA 0.013 4.331 4.320 -0.003 0.000 0.218 309 A C 2.568 180.041 177.584 -0.184 0.000 1.181 309 A CA 3.476 55.357 52.037 -0.260 0.000 0.627 309 A CB -1.183 17.841 19.000 0.041 0.000 0.818 309 A HN 1.863 nan 8.150 nan 0.000 0.445 310 T N -2.417 112.060 114.554 -0.128 0.000 3.072 310 T HA 0.032 4.380 4.350 -0.003 0.000 0.266 310 T C 1.607 176.217 174.700 -0.150 0.000 1.127 310 T CA 0.946 62.984 62.100 -0.103 0.000 1.107 310 T CB -0.287 68.541 68.868 -0.066 0.000 0.910 310 T HN 0.223 nan 8.240 nan 0.000 0.513 311 I N 1.266 121.711 120.570 -0.209 0.000 2.286 311 I HA 0.061 4.229 4.170 -0.003 0.000 0.245 311 I C 2.461 178.455 176.117 -0.206 0.000 1.104 311 I CA 0.777 61.945 61.300 -0.221 0.000 1.397 311 I CB -1.114 36.748 38.000 -0.230 0.000 1.072 311 I HN 0.324 nan 8.210 nan 0.000 0.417 312 L N 0.677 121.735 121.223 -0.276 0.000 2.056 312 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 312 L C 2.730 179.535 176.870 -0.109 0.000 1.078 312 L CA 1.665 56.347 54.840 -0.264 0.000 0.749 312 L CB -0.694 41.018 42.059 -0.579 0.000 0.901 312 L HN 0.302 nan 8.230 nan 0.000 0.433 313 S N -0.230 115.428 115.700 -0.070 0.000 2.406 313 S HA -0.060 4.407 4.470 -0.003 0.000 0.228 313 S C 2.098 176.656 174.600 -0.070 0.000 1.020 313 S CA 0.703 58.890 58.200 -0.022 0.000 0.965 313 S CB -0.881 62.318 63.200 -0.001 0.000 0.798 313 S HN 0.399 nan 8.310 nan 0.000 0.488 314 G N 1.940 110.681 108.800 -0.099 0.000 2.446 314 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.217 314 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.217 314 G C 1.715 176.536 174.900 -0.132 0.000 1.168 314 G CA 0.998 46.030 45.100 -0.113 0.000 0.771 314 G HN 0.780 nan 8.290 nan 0.000 0.551 315 A N 0.901 123.632 122.820 -0.148 0.000 1.908 315 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 315 A C 2.173 179.601 177.584 -0.259 0.000 1.181 315 A CA 2.071 53.985 52.037 -0.205 0.000 0.627 315 A CB -0.466 18.418 19.000 -0.195 0.000 0.818 315 A HN 0.490 nan 8.150 nan 0.000 0.445 316 E N -0.665 119.424 120.200 -0.185 0.000 2.085 316 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 316 E C 2.319 178.818 176.600 -0.168 0.000 0.994 316 E CA 1.356 57.653 56.400 -0.173 0.000 0.801 316 E CB -0.204 29.451 29.700 -0.075 0.000 0.743 316 E HN 0.612 nan 8.360 nan 0.000 0.453 317 S N 0.185 115.807 115.700 -0.131 0.000 2.355 317 S HA -0.098 4.370 4.470 -0.003 0.000 0.222 317 S C 2.093 176.618 174.600 -0.125 0.000 1.031 317 S CA 1.073 59.207 58.200 -0.110 0.000 0.993 317 S CB -0.126 63.024 63.200 -0.084 0.000 0.859 317 S HN 0.313 nan 8.310 nan 0.000 0.453 318 A N 1.032 123.767 122.820 -0.141 0.000 1.969 318 A HA 0.133 4.451 4.320 -0.003 0.000 0.218 318 A C 1.934 179.416 177.584 -0.169 0.000 1.169 318 A CA 1.311 53.269 52.037 -0.132 0.000 0.635 318 A CB -0.274 18.654 19.000 -0.121 0.000 0.810 318 A HN 0.578 nan 8.150 nan 0.000 0.445 319 M N -1.550 117.899 119.600 -0.251 0.000 2.313 319 M HA 0.223 4.701 4.480 -0.003 0.000 0.273 319 M C 1.064 177.185 176.300 -0.299 0.000 1.049 319 M CA 0.630 55.735 55.300 -0.325 0.000 1.004 319 M CB -0.342 31.933 32.600 -0.541 0.000 1.461 319 M HN 0.698 nan 8.290 nan 0.000 0.514 320 G N 2.485 111.142 108.800 -0.238 0.000 2.298 320 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.287 320 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.287 320 G C -0.321 174.410 174.900 -0.281 0.000 1.075 320 G CA 0.061 45.041 45.100 -0.200 0.000 0.960 320 G HN 0.438 nan 8.290 nan 0.000 0.502 321 L N -0.066 120.953 121.223 -0.339 0.000 2.322 321 L HA 0.810 5.148 4.340 -0.003 0.000 0.269 321 L C 1.096 177.833 176.870 -0.223 0.000 1.012 321 L CA -0.638 53.911 54.840 -0.485 0.000 0.815 321 L CB 1.945 43.668 42.059 -0.560 0.000 1.295 321 L HN 0.377 nan 8.230 nan 0.000 0.438 322 T N -2.950 111.565 114.554 -0.065 0.000 2.902 322 T HA 0.346 4.694 4.350 -0.003 0.000 0.280 322 T C -2.076 172.715 174.700 0.152 0.000 0.992 322 T CA -1.895 60.271 62.100 0.109 0.000 1.015 322 T CB 1.624 70.616 68.868 0.206 0.000 1.044 322 T HN 0.307 nan 8.240 nan 0.000 0.520 323 P HA -0.046 nan 4.420 nan 0.000 0.219 323 P C 0.964 178.349 177.300 0.141 0.000 1.146 323 P CA 0.954 64.090 63.100 0.059 0.000 0.808 323 P CB 0.044 31.590 31.700 -0.256 0.000 0.779 324 E N -2.121 118.153 120.200 0.122 0.000 2.285 324 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 324 E C 1.688 178.378 176.600 0.149 0.000 0.997 324 E CA 0.776 57.241 56.400 0.109 0.000 0.845 324 E CB -0.914 28.812 29.700 0.042 0.000 0.782 324 E HN 0.437 nan 8.360 nan 0.000 0.491 325 H N -0.645 118.513 119.070 0.146 0.000 2.457 325 H HA 0.013 4.566 4.556 -0.004 0.000 0.297 325 H C 0.770 176.266 175.328 0.280 0.000 1.092 325 H CA 1.218 57.397 56.048 0.218 0.000 1.309 325 H CB 0.036 29.903 29.762 0.175 0.000 1.382 325 H HN 0.107 nan 8.280 nan 0.000 0.535 326 M N 0.722 120.542 119.600 0.366 0.000 2.771 326 M HA 0.156 4.634 4.480 -0.003 0.000 0.341 326 M C 1.324 177.824 176.300 0.334 0.000 1.226 326 M CA -0.178 55.321 55.300 0.331 0.000 0.955 326 M CB 0.643 33.393 32.600 0.250 0.000 1.318 326 M HN 0.248 nan 8.290 nan 0.000 0.514 327 R N 0.492 121.160 120.500 0.280 0.000 2.103 327 R HA -0.116 4.222 4.340 -0.003 0.000 0.242 327 R C 1.827 178.268 176.300 0.235 0.000 1.142 327 R CA 1.936 58.182 56.100 0.244 0.000 0.960 327 R CB -0.831 29.561 30.300 0.154 0.000 0.858 327 R HN 0.367 nan 8.270 nan 0.000 0.439 328 A N 1.092 124.033 122.820 0.202 0.000 1.968 328 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 328 A C 2.229 179.916 177.584 0.172 0.000 1.169 328 A CA 1.390 53.535 52.037 0.180 0.000 0.638 328 A CB -0.275 18.826 19.000 0.168 0.000 0.812 328 A HN 0.428 nan 8.150 nan 0.000 0.446 329 S N -1.194 114.594 115.700 0.148 0.000 2.355 329 S HA -0.137 4.330 4.470 -0.003 0.000 0.222 329 S C 1.791 176.405 174.600 0.024 0.000 1.031 329 S CA 1.420 59.651 58.200 0.051 0.000 0.993 329 S CB -0.621 62.558 63.200 -0.035 0.000 0.859 329 S HN 0.669 nan 8.310 nan 0.000 0.453 330 Y N 1.720 122.080 120.300 0.101 0.000 2.165 330 Y HA -0.231 4.317 4.550 -0.004 0.000 0.286 330 Y C 2.482 178.465 175.900 0.138 0.000 1.155 330 Y CA 1.573 59.743 58.100 0.117 0.000 1.164 330 Y CB -0.419 38.092 38.460 0.084 0.000 0.978 330 Y HN 0.297 nan 8.280 nan 0.000 0.513 331 D N -0.489 120.073 120.400 0.269 0.000 2.104 331 D HA -0.187 4.451 4.640 -0.003 0.000 0.194 331 D C 2.142 178.553 176.300 0.186 0.000 0.994 331 D CA 1.326 55.442 54.000 0.193 0.000 0.830 331 D CB 0.089 40.989 40.800 0.167 0.000 0.959 331 D HN -0.065 nan 8.370 nan 0.000 0.452 332 R N -0.814 119.815 120.500 0.214 0.000 2.073 332 R HA -0.117 4.221 4.340 -0.003 0.000 0.234 332 R C 2.130 178.555 176.300 0.208 0.000 1.134 332 R CA 1.238 57.490 56.100 0.254 0.000 0.952 332 R CB -1.282 29.160 30.300 0.237 0.000 0.850 332 R HN 0.396 nan 8.270 nan 0.000 0.433 333 Y N 0.570 120.892 120.300 0.036 0.000 2.114 333 Y HA -0.143 4.405 4.550 -0.003 0.000 0.284 333 Y C 1.951 177.845 175.900 -0.011 0.000 1.143 333 Y CA 1.597 59.682 58.100 -0.023 0.000 1.135 333 Y CB -0.307 38.092 38.460 -0.102 0.000 0.980 333 Y HN -0.036 nan 8.280 nan 0.000 0.499 334 I N 0.183 120.781 120.570 0.047 0.000 2.226 334 I HA -0.343 3.825 4.170 -0.003 0.000 0.245 334 I C 1.482 177.504 176.117 -0.159 0.000 1.100 334 I CA 2.116 63.386 61.300 -0.051 0.000 1.374 334 I CB -0.376 37.668 38.000 0.074 0.000 1.057 334 I HN 0.292 nan 8.210 nan 0.000 0.413 335 N N -1.605 116.988 118.700 -0.180 0.000 2.405 335 N HA 0.001 4.739 4.740 -0.003 0.000 0.175 335 N C 1.311 176.424 175.510 -0.662 0.000 1.051 335 N CA 0.532 53.344 53.050 -0.396 0.000 0.899 335 N CB 0.329 38.546 38.487 -0.449 0.000 1.000 335 N HN 0.326 nan 8.380 nan 0.000 0.451 336 H N -1.337 117.610 119.070 -0.204 0.000 3.643 336 H HA 0.294 4.848 4.556 -0.004 0.000 0.256 336 H C 1.101 176.351 175.328 -0.129 0.000 1.107 336 H CA 0.639 56.538 56.048 -0.247 0.000 1.175 336 H CB 1.026 30.516 29.762 -0.453 0.000 1.519 336 H HN 0.168 nan 8.280 nan 0.000 0.565 337 G N 2.010 110.753 108.800 -0.096 0.000 2.725 337 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.220 337 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.220 337 G C -0.324 174.561 174.900 -0.025 0.000 1.357 337 G CA -0.289 44.702 45.100 -0.181 0.000 0.866 337 G HN 0.352 nan 8.290 nan 0.000 0.548 338 N N 0.438 119.096 118.700 -0.070 0.000 2.415 338 N HA 0.436 5.174 4.740 -0.003 0.000 0.246 338 N C 0.764 176.360 175.510 0.142 0.000 1.078 338 N CA 0.394 53.429 53.050 -0.024 0.000 0.942 338 N CB 0.609 38.905 38.487 -0.319 0.000 1.140 338 N HN 0.524 nan 8.380 nan 0.000 0.501 339 S N 1.596 117.431 115.700 0.224 0.000 2.602 339 S HA 0.087 4.555 4.470 -0.003 0.000 0.246 339 S C 0.720 175.449 174.600 0.215 0.000 1.009 339 S CA -0.154 58.185 58.200 0.232 0.000 1.052 339 S CB -0.537 62.771 63.200 0.181 0.000 0.778 339 S HN 0.765 nan 8.310 nan 0.000 0.455 340 S N 2.519 118.427 115.700 0.346 0.000 3.949 340 S HA -0.325 4.142 4.470 -0.003 0.000 0.626 340 S C 1.821 176.410 174.600 -0.018 0.000 2.168 340 S CA 1.868 60.192 58.200 0.207 0.000 4.124 340 S CB -1.736 61.489 63.200 0.042 0.000 0.220 340 S HN 0.972 nan 8.310 nan 0.000 0.750 341 S N 1.503 117.120 115.700 -0.139 0.000 2.442 341 S HA 0.170 4.637 4.470 -0.003 0.000 0.236 341 S C 1.832 176.284 174.600 -0.247 0.000 1.007 341 S CA 1.593 59.653 58.200 -0.234 0.000 0.965 341 S CB -0.804 62.273 63.200 -0.204 0.000 0.773 341 S HN 1.625 nan 8.310 nan 0.000 0.504 342 A N 1.235 123.971 122.820 -0.140 0.000 2.169 342 A HA 0.170 4.487 4.320 -0.003 0.000 0.212 342 A C 2.171 179.696 177.584 -0.099 0.000 1.153 342 A CA 1.083 53.035 52.037 -0.143 0.000 0.756 342 A CB -0.981 17.951 19.000 -0.112 0.000 0.813 342 A HN 0.559 nan 8.150 nan 0.000 0.471 343 T N 0.210 114.764 114.554 0.000 0.000 2.777 343 T HA -0.119 4.229 4.350 -0.003 0.000 0.266 343 T C 1.789 176.544 174.700 0.093 0.000 1.040 343 T CA 1.451 63.620 62.100 0.115 0.000 1.141 343 T CB -0.295 68.738 68.868 0.276 0.000 0.868 343 T HN 0.374 nan 8.240 nan 0.000 0.444 344 I N 0.831 121.406 120.570 0.007 0.000 2.226 344 I HA -0.112 4.056 4.170 -0.003 0.000 0.245 344 I C 1.590 177.775 176.117 0.113 0.000 1.100 344 I CA 1.307 62.612 61.300 0.008 0.000 1.374 344 I CB -0.386 37.549 38.000 -0.108 0.000 1.057 344 I HN 0.072 nan 8.210 nan 0.000 0.413 345 F N -0.218 119.732 119.950 0.000 0.000 2.259 345 F HA -0.079 4.446 4.527 -0.004 0.000 0.298 345 F C 2.919 178.725 175.800 0.010 0.000 1.088 345 F CA 1.190 59.184 58.000 -0.009 0.000 1.358 345 F CB -1.741 37.243 39.000 -0.026 0.000 1.040 345 F HN 0.115 nan 8.300 nan 0.000 0.505 346 S N 0.072 115.878 115.700 0.176 0.000 2.370 346 S HA -0.130 4.338 4.470 -0.003 0.000 0.226 346 S C 2.292 176.989 174.600 0.161 0.000 1.033 346 S CA 1.373 59.647 58.200 0.123 0.000 1.011 346 S CB -0.478 62.771 63.200 0.081 0.000 0.852 346 S HN 0.090 nan 8.310 nan 0.000 0.457 347 V N 2.020 122.031 119.914 0.161 0.000 2.307 347 V HA -0.120 3.998 4.120 -0.003 0.000 0.245 347 V C 2.385 178.573 176.094 0.157 0.000 1.045 347 V CA 1.758 64.152 62.300 0.156 0.000 1.024 347 V CB -0.653 31.252 31.823 0.137 0.000 0.651 347 V HN 0.477 nan 8.190 nan 0.000 0.449 348 L N 0.193 121.508 121.223 0.154 0.000 2.093 348 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 348 L C 2.428 179.442 176.870 0.240 0.000 1.085 348 L CA 1.822 56.747 54.840 0.142 0.000 0.755 348 L CB -0.708 41.373 42.059 0.036 0.000 0.904 348 L HN 0.437 nan 8.230 nan 0.000 0.435 349 N N 0.567 119.381 118.700 0.190 0.000 2.058 349 N HA -0.237 4.501 4.740 -0.003 0.000 0.191 349 N C 1.947 177.542 175.510 0.142 0.000 1.037 349 N CA 1.331 54.474 53.050 0.155 0.000 0.848 349 N CB -0.028 38.526 38.487 0.112 0.000 1.021 349 N HN -0.017 nan 8.380 nan 0.000 0.422 350 R N 0.244 120.832 120.500 0.147 0.000 2.081 350 R HA -0.021 4.317 4.340 -0.003 0.000 0.235 350 R C 2.066 178.448 176.300 0.137 0.000 1.131 350 R CA 0.974 57.157 56.100 0.137 0.000 0.960 350 R CB -1.074 29.317 30.300 0.152 0.000 0.856 350 R HN 0.390 nan 8.270 nan 0.000 0.436 351 L N 1.157 122.478 121.223 0.163 0.000 2.129 351 L HA -0.168 4.170 4.340 -0.003 0.000 0.212 351 L C 1.579 178.536 176.870 0.145 0.000 1.087 351 L CA 2.023 56.964 54.840 0.169 0.000 0.757 351 L CB -0.334 41.848 42.059 0.205 0.000 0.896 351 L HN 0.269 nan 8.230 nan 0.000 0.434 352 R N -0.462 120.119 120.500 0.136 0.000 2.320 352 R HA 0.212 4.550 4.340 -0.003 0.000 0.211 352 R C 0.161 176.481 176.300 0.033 0.000 0.931 352 R CA 0.048 56.182 56.100 0.057 0.000 1.071 352 R CB -1.022 29.258 30.300 -0.033 0.000 1.025 352 R HN 0.376 nan 8.270 nan 0.000 0.495 353 E N 1.193 121.426 120.200 0.056 0.000 2.313 353 E HA 0.149 4.496 4.350 -0.003 0.000 0.272 353 E C 0.163 176.787 176.600 0.039 0.000 1.038 353 E CA -0.737 55.689 56.400 0.043 0.000 0.863 353 E CB 0.984 30.717 29.700 0.056 0.000 1.060 353 E HN -0.068 nan 8.360 nan 0.000 0.402 354 K N 2.048 122.464 120.400 0.027 0.000 2.160 354 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 354 K C 0.980 177.598 176.600 0.029 0.000 1.047 354 K CA 1.514 57.814 56.287 0.023 0.000 0.930 354 K CB -0.203 32.306 32.500 0.015 0.000 0.720 354 K HN 0.492 nan 8.250 nan 0.000 0.450 355 D N 0.126 120.548 120.400 0.035 0.000 2.144 355 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 355 D C 1.804 178.132 176.300 0.047 0.000 0.984 355 D CA 0.929 54.953 54.000 0.039 0.000 0.834 355 D CB 0.002 40.827 40.800 0.042 0.000 0.955 355 D HN 0.058 nan 8.370 nan 0.000 0.465 356 M N 0.572 120.207 119.600 0.058 0.000 2.288 356 M HA -0.049 4.428 4.480 -0.003 0.000 0.266 356 M C 1.094 177.429 176.300 0.058 0.000 1.072 356 M CA 0.955 56.297 55.300 0.070 0.000 1.132 356 M CB -0.486 32.170 32.600 0.093 0.000 1.386 356 M HN -0.040 nan 8.290 nan 0.000 0.432 357 D N 1.278 121.708 120.400 0.048 0.000 2.116 357 D HA -0.138 4.500 4.640 -0.003 0.000 0.193 357 D C 1.924 178.242 176.300 0.030 0.000 0.998 357 D CA 1.846 55.869 54.000 0.038 0.000 0.836 357 D CB -0.225 40.592 40.800 0.028 0.000 0.951 357 D HN 0.343 nan 8.370 nan 0.000 0.449 358 A N 0.016 122.852 122.820 0.027 0.000 2.125 358 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 358 A C 2.070 179.665 177.584 0.020 0.000 1.156 358 A CA 0.752 52.802 52.037 0.020 0.000 0.671 358 A CB -0.443 18.568 19.000 0.018 0.000 0.794 358 A HN 0.266 nan 8.150 nan 0.000 0.459 359 L N -0.653 120.587 121.223 0.027 0.000 2.667 359 L HA 0.262 4.600 4.340 -0.003 0.000 0.232 359 L C 1.170 178.052 176.870 0.020 0.000 1.138 359 L CA -0.274 54.581 54.840 0.025 0.000 0.921 359 L CB -0.226 41.855 42.059 0.036 0.000 1.180 359 L HN 0.344 nan 8.230 nan 0.000 0.487 360 A N 1.136 123.966 122.820 0.017 0.000 2.531 360 A HA 0.255 4.573 4.320 -0.003 0.000 0.236 360 A C -2.160 175.405 177.584 -0.032 0.000 1.062 360 A CA -0.807 51.229 52.037 -0.001 0.000 0.760 360 A CB -0.532 18.473 19.000 0.009 0.000 0.995 360 A HN -0.024 nan 8.150 nan 0.000 0.501 361 P HA 0.215 nan 4.420 nan 0.000 0.262 361 P C 0.950 178.219 177.300 -0.051 0.000 1.199 361 P CA 1.806 64.842 63.100 -0.105 0.000 0.763 361 P CB 0.389 31.890 31.700 -0.332 0.000 0.790 362 G N 3.514 112.305 108.800 -0.015 0.000 2.168 362 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.257 362 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.257 362 G C 0.914 175.811 174.900 -0.005 0.000 0.997 362 G CA 0.549 45.647 45.100 -0.004 0.000 0.708 362 G HN 1.014 nan 8.290 nan 0.000 0.520 363 G N -1.421 107.376 108.800 -0.006 0.000 2.166 363 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 363 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 363 G C 0.330 175.232 174.900 0.003 0.000 0.986 363 G CA 1.017 46.117 45.100 0.000 0.000 0.683 363 G HN 1.013 nan 8.290 nan 0.000 0.527 364 K N 0.983 121.381 120.400 -0.003 0.000 2.299 364 K HA 0.503 4.821 4.320 -0.003 0.000 0.268 364 K C 0.380 176.994 176.600 0.023 0.000 1.075 364 K CA -0.583 55.708 56.287 0.007 0.000 0.936 364 K CB 1.635 34.133 32.500 -0.003 0.000 1.228 364 K HN 0.129 nan 8.250 nan 0.000 0.454 365 V N 4.353 124.290 119.914 0.038 0.000 2.508 365 V HA 0.054 4.172 4.120 -0.003 0.000 0.281 365 V C 0.668 176.820 176.094 0.097 0.000 1.041 365 V CA -0.307 62.028 62.300 0.059 0.000 1.016 365 V CB 0.365 32.216 31.823 0.047 0.000 0.984 365 V HN 0.396 nan 8.190 nan 0.000 0.478 366 K N 3.664 124.147 120.400 0.138 0.000 2.144 366 K HA 0.266 4.584 4.320 -0.003 0.000 0.270 366 K C 0.912 177.611 176.600 0.165 0.000 1.005 366 K CA -0.317 56.110 56.287 0.232 0.000 0.932 366 K CB 1.307 33.997 32.500 0.317 0.000 1.021 366 K HN 0.740 nan 8.250 nan 0.000 0.462 367 E N 1.065 121.356 120.200 0.152 0.000 2.385 367 E HA -0.027 4.321 4.350 -0.003 0.000 0.194 367 E C -0.600 175.702 176.600 -0.496 0.000 1.013 367 E CA 0.525 56.823 56.400 -0.170 0.000 0.866 367 E CB 0.358 29.938 29.700 -0.200 0.000 0.832 367 E HN 0.428 nan 8.360 nan 0.000 0.500 368 Y N -0.670 119.508 120.300 -0.203 0.000 2.409 368 Y HA 0.443 4.991 4.550 -0.003 0.000 0.343 368 Y C -0.658 175.361 175.900 0.198 0.000 0.973 368 Y CA -1.100 56.963 58.100 -0.062 0.000 1.064 368 Y CB 2.115 40.455 38.460 -0.200 0.000 1.207 368 Y HN -0.327 nan 8.280 nan 0.000 0.452 369 V N 3.847 123.909 119.914 0.247 0.000 2.531 369 V HA 0.416 4.534 4.120 -0.003 0.000 0.301 369 V C -0.744 175.287 176.094 -0.105 0.000 1.034 369 V CA -0.993 61.364 62.300 0.095 0.000 0.865 369 V CB 1.820 33.664 31.823 0.036 0.000 0.995 369 V HN 0.517 nan 8.190 nan 0.000 0.424 370 V N 3.855 123.541 119.914 -0.381 0.000 2.383 370 V HA 0.619 4.737 4.120 -0.003 0.000 0.275 370 V C 0.899 176.758 176.094 -0.391 0.000 1.036 370 V CA -0.151 61.779 62.300 -0.617 0.000 0.889 370 V CB 1.410 32.407 31.823 -1.377 0.000 0.985 370 V HN 0.977 nan 8.190 nan 0.000 0.459 371 G N 2.884 111.544 108.800 -0.233 0.000 2.377 371 G HA2 0.499 4.457 3.960 -0.003 0.000 0.299 371 G HA3 0.499 4.457 3.960 -0.003 0.000 0.299 371 G C -0.818 174.028 174.900 -0.090 0.000 1.150 371 G CA -0.265 44.766 45.100 -0.114 0.000 0.847 371 G HN 0.839 nan 8.290 nan 0.000 0.501 372 C N 1.415 120.704 119.300 -0.019 0.000 2.782 372 C HA 0.888 5.345 4.460 -0.003 0.000 0.328 372 C C -0.148 174.773 174.990 -0.115 0.000 1.145 372 C CA 0.268 59.246 59.018 -0.068 0.000 1.358 372 C CB 0.373 28.177 27.740 0.108 0.000 1.841 372 C HN 1.292 nan 8.230 nan 0.000 0.477 373 A N 3.906 126.515 122.820 -0.352 0.000 2.606 373 A HA 0.960 5.278 4.320 -0.003 0.000 0.293 373 A C -1.685 175.530 177.584 -0.615 0.000 1.082 373 A CA -0.381 51.474 52.037 -0.303 0.000 0.685 373 A CB 0.987 19.855 19.000 -0.219 0.000 1.284 373 A HN 0.765 nan 8.150 nan 0.000 0.408 374 F N -0.027 119.918 119.950 -0.009 0.000 2.576 374 F HA 0.800 5.325 4.527 -0.004 0.000 0.313 374 F C 0.753 176.522 175.800 -0.052 0.000 1.078 374 F CA 0.010 58.002 58.000 -0.012 0.000 0.921 374 F CB 2.863 41.877 39.000 0.022 0.000 1.232 374 F HN 0.988 nan 8.300 nan 0.000 0.459 375 G N 0.662 109.534 108.800 0.120 0.000 2.663 375 G HA2 0.630 4.588 3.960 -0.003 0.000 0.299 375 G HA3 0.630 4.588 3.960 -0.003 0.000 0.299 375 G C -3.355 171.565 174.900 0.035 0.000 1.372 375 G CA -1.851 43.269 45.100 0.033 0.000 0.781 375 G HN 0.231 nan 8.290 nan 0.000 0.491 376 P HA 0.274 nan 4.420 nan 0.000 0.263 376 P C 0.817 178.127 177.300 0.016 0.000 1.175 376 P CA 1.880 64.987 63.100 0.011 0.000 0.761 376 P CB 1.085 32.785 31.700 -0.000 0.000 0.794 377 G N 2.604 111.419 108.800 0.026 0.000 4.278 377 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.160 377 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.160 377 G C -0.238 174.681 174.900 0.032 0.000 2.002 377 G CA -0.451 44.667 45.100 0.030 0.000 1.013 377 G HN 0.447 nan 8.290 nan 0.000 0.315 378 I N 2.901 123.490 120.570 0.031 0.000 2.471 378 I HA 0.260 4.428 4.170 -0.003 0.000 0.286 378 I C -0.588 175.571 176.117 0.070 0.000 1.079 378 I CA -0.454 60.877 61.300 0.052 0.000 1.398 378 I CB 0.879 38.913 38.000 0.057 0.000 1.403 378 I HN 0.121 nan 8.210 nan 0.000 0.530 379 N N 5.737 124.477 118.700 0.065 0.000 2.438 379 N HA 0.420 5.158 4.740 -0.003 0.000 0.282 379 N C -0.798 174.743 175.510 0.051 0.000 1.037 379 N CA -0.366 52.708 53.050 0.041 0.000 0.942 379 N CB 2.023 40.510 38.487 0.000 0.000 1.136 379 N HN 0.187 nan 8.380 nan 0.000 0.481 380 V N 1.786 121.712 119.914 0.019 0.000 2.513 380 V HA 0.436 4.554 4.120 -0.003 0.000 0.299 380 V C -0.099 175.904 176.094 -0.152 0.000 1.035 380 V CA -0.680 61.558 62.300 -0.103 0.000 0.889 380 V CB 1.834 33.664 31.823 0.012 0.000 0.988 380 V HN 0.501 nan 8.190 nan 0.000 0.440 381 E N 4.234 124.272 120.200 -0.271 0.000 2.248 381 E HA 0.630 4.978 4.350 -0.003 0.000 0.267 381 E C -1.033 175.455 176.600 -0.186 0.000 0.877 381 E CA -0.574 55.722 56.400 -0.173 0.000 0.759 381 E CB 3.062 32.667 29.700 -0.160 0.000 1.182 381 E HN 0.626 nan 8.360 nan 0.000 0.418 382 M N 2.099 121.646 119.600 -0.087 0.000 2.433 382 M HA 0.464 4.942 4.480 -0.003 0.000 0.290 382 M C -1.438 174.849 176.300 -0.020 0.000 1.173 382 M CA -0.544 54.711 55.300 -0.076 0.000 0.905 382 M CB 1.654 34.219 32.600 -0.058 0.000 1.692 382 M HN 0.844 nan 8.290 nan 0.000 0.462 383 C N 2.441 121.710 119.300 -0.052 0.000 3.090 383 C HA 0.916 5.373 4.460 -0.003 0.000 0.305 383 C C -0.939 174.000 174.990 -0.086 0.000 1.292 383 C CA -0.971 58.049 59.018 0.004 0.000 1.482 383 C CB 1.705 29.474 27.740 0.048 0.000 1.897 383 C HN 0.991 nan 8.230 nan 0.000 0.469 384 M N 2.656 122.227 119.600 -0.048 0.000 2.181 384 M HA 0.766 5.244 4.480 -0.003 0.000 0.323 384 M C -1.423 174.885 176.300 0.013 0.000 1.004 384 M CA -0.989 54.269 55.300 -0.069 0.000 0.941 384 M CB 0.756 33.304 32.600 -0.087 0.000 1.579 384 M HN 0.788 nan 8.290 nan 0.000 0.427 385 L N 3.915 125.145 121.223 0.012 0.000 2.346 385 L HA 0.612 4.950 4.340 -0.003 0.000 0.274 385 L C -0.485 176.429 176.870 0.072 0.000 1.007 385 L CA -0.836 54.020 54.840 0.026 0.000 0.818 385 L CB 2.004 43.993 42.059 -0.117 0.000 1.284 385 L HN 0.633 nan 8.230 nan 0.000 0.424 386 K N 3.318 123.732 120.400 0.024 0.000 2.263 386 K HA 0.357 4.674 4.320 -0.003 0.000 0.272 386 K C -0.502 176.055 176.600 -0.072 0.000 1.033 386 K CA -0.674 55.478 56.287 -0.224 0.000 0.884 386 K CB 1.129 33.458 32.500 -0.284 0.000 1.107 386 K HN 0.511 nan 8.250 nan 0.000 0.460 387 R N 4.233 124.677 120.500 -0.092 0.000 2.340 387 R HA 0.165 4.503 4.340 -0.003 0.000 0.300 387 R C -0.118 176.070 176.300 -0.187 0.000 1.069 387 R CA -0.525 55.536 56.100 -0.065 0.000 0.984 387 R CB 0.612 30.917 30.300 0.008 0.000 1.003 387 R HN 0.597 nan 8.270 nan 0.000 0.459 388 R N 0.000 120.371 120.500 -0.214 0.000 2.786 388 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 388 R CA 0.000 56.001 56.100 -0.165 0.000 0.921 388 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 388 R HN 0.000 nan 8.270 nan 0.000 0.535