REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2abr_1_A DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSXX XMHLATVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE XMTCPIVRDP ID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.683 174.700 -0.029 0.000 1.109 6 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 6 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 7 K N 1.416 121.797 120.400 -0.032 0.000 2.208 7 K HA 0.850 5.168 4.320 -0.002 0.000 0.247 7 K C -1.152 175.411 176.600 -0.062 0.000 0.953 7 K CA -0.957 55.334 56.287 0.007 0.000 0.837 7 K CB 1.562 34.088 32.500 0.043 0.000 1.131 7 K HN 0.232 nan 8.250 nan 0.000 0.431 8 L N 0.536 121.726 121.223 -0.055 0.000 2.250 8 L HA 0.820 5.158 4.340 -0.002 0.000 0.252 8 L C -0.089 176.692 176.870 -0.148 0.000 1.054 8 L CA -0.809 53.870 54.840 -0.268 0.000 0.856 8 L CB 2.413 44.057 42.059 -0.691 0.000 1.443 8 L HN 0.996 nan 8.230 nan 0.000 0.427 9 G N -0.767 107.837 108.800 -0.327 0.000 2.350 9 G HA2 0.391 4.349 3.960 -0.002 0.000 0.304 9 G HA3 0.391 4.349 3.960 -0.002 0.000 0.304 9 G C -2.331 172.354 174.900 -0.359 0.000 1.421 9 G CA -0.639 44.334 45.100 -0.211 0.000 0.934 9 G HN 0.339 nan 8.290 nan 0.000 0.632 10 V N 2.000 121.684 119.914 -0.384 0.000 2.419 10 V HA 0.449 4.568 4.120 -0.002 0.000 0.287 10 V C -0.229 175.632 176.094 -0.388 0.000 1.017 10 V CA -0.733 61.378 62.300 -0.315 0.000 0.844 10 V CB 1.345 33.094 31.823 -0.125 0.000 1.011 10 V HN 0.834 nan 8.190 nan 0.000 0.429 11 H N 2.846 121.975 119.070 0.098 0.000 2.488 11 H HA 0.508 5.062 4.556 -0.002 0.000 0.294 11 H C 0.398 175.832 175.328 0.176 0.000 1.088 11 H CA 0.396 56.608 56.048 0.274 0.000 1.086 11 H CB 0.716 30.649 29.762 0.285 0.000 1.569 11 H HN 0.732 nan 8.280 nan 0.000 0.548 12 S N -0.813 114.936 115.700 0.082 0.000 2.640 12 S HA 0.112 4.581 4.470 -0.002 0.000 0.276 12 S C 0.215 174.774 174.600 -0.068 0.000 1.170 12 S CA -0.813 57.392 58.200 0.008 0.000 1.046 12 S CB 1.808 65.023 63.200 0.025 0.000 1.229 12 S HN 0.167 nan 8.310 nan 0.000 0.464 13 E N -0.280 119.845 120.200 -0.124 0.000 2.500 13 E HA 0.362 4.711 4.350 -0.002 0.000 0.217 13 E C 1.317 177.901 176.600 -0.026 0.000 0.848 13 E CA 0.729 57.087 56.400 -0.071 0.000 1.217 13 E CB 1.056 30.671 29.700 -0.142 0.000 1.217 13 E HN 0.608 nan 8.360 nan 0.000 0.573 14 A N 1.345 124.133 122.820 -0.055 0.000 2.108 14 A HA 0.332 4.651 4.320 -0.002 0.000 0.206 14 A C 1.451 179.035 177.584 0.001 0.000 1.212 14 A CA 0.582 52.613 52.037 -0.009 0.000 0.843 14 A CB -0.150 18.842 19.000 -0.012 0.000 0.902 14 A HN 0.124 nan 8.150 nan 0.000 0.477 15 G N 0.397 109.197 108.800 -0.001 0.000 2.568 15 G HA2 0.189 4.147 3.960 -0.002 0.000 0.231 15 G HA3 0.189 4.147 3.960 -0.002 0.000 0.231 15 G C 0.113 175.014 174.900 0.002 0.000 1.261 15 G CA -0.335 44.770 45.100 0.008 0.000 0.855 15 G HN 0.311 nan 8.290 nan 0.000 0.576 16 K N 0.524 120.923 120.400 -0.002 0.000 2.364 16 K HA -0.112 4.207 4.320 -0.002 0.000 0.265 16 K C 0.483 177.069 176.600 -0.023 0.000 1.189 16 K CA -0.134 56.145 56.287 -0.012 0.000 1.224 16 K CB -0.153 32.337 32.500 -0.015 0.000 0.813 16 K HN 0.311 nan 8.250 nan 0.000 0.490 17 L N 4.635 125.841 121.223 -0.028 0.000 2.485 17 L HA -0.016 4.322 4.340 -0.002 0.000 0.275 17 L C 1.205 178.035 176.870 -0.067 0.000 1.207 17 L CA 1.013 55.825 54.840 -0.047 0.000 0.855 17 L CB 0.546 42.581 42.059 -0.040 0.000 1.114 17 L HN 0.624 nan 8.230 nan 0.000 0.485 18 R N 2.206 122.650 120.500 -0.093 0.000 2.444 18 R HA 0.255 4.593 4.340 -0.002 0.000 0.201 18 R C -0.247 175.968 176.300 -0.141 0.000 0.861 18 R CA -0.131 55.904 56.100 -0.109 0.000 1.034 18 R CB 0.638 30.873 30.300 -0.108 0.000 1.347 18 R HN 0.552 nan 8.270 nan 0.000 0.659 19 K N 1.443 121.739 120.400 -0.172 0.000 2.581 19 K HA 0.317 4.636 4.320 -0.002 0.000 0.249 19 K C -1.594 174.896 176.600 -0.182 0.000 0.966 19 K CA -0.410 55.756 56.287 -0.201 0.000 0.811 19 K CB 2.101 34.428 32.500 -0.289 0.000 1.223 19 K HN -0.121 nan 8.250 nan 0.000 0.438 20 V N 1.561 121.394 119.914 -0.136 0.000 2.789 20 V HA 0.567 4.686 4.120 -0.002 0.000 0.311 20 V C -0.592 175.474 176.094 -0.047 0.000 1.073 20 V CA -1.067 61.179 62.300 -0.089 0.000 0.921 20 V CB 1.741 33.507 31.823 -0.096 0.000 1.009 20 V HN 0.907 nan 8.190 nan 0.000 0.426 21 M N 5.367 124.981 119.600 0.025 0.000 2.072 21 M HA 0.714 5.193 4.480 -0.002 0.000 0.331 21 M C -0.702 175.642 176.300 0.075 0.000 1.004 21 M CA -0.514 54.830 55.300 0.073 0.000 0.952 21 M CB 1.159 33.859 32.600 0.166 0.000 1.511 21 M HN 0.874 nan 8.290 nan 0.000 0.422 22 V N 2.322 122.270 119.914 0.056 0.000 3.193 22 V HA 0.825 4.944 4.120 -0.002 0.000 0.320 22 V C -0.876 175.314 176.094 0.161 0.000 1.112 22 V CA -0.851 61.525 62.300 0.126 0.000 1.026 22 V CB 1.567 33.431 31.823 0.068 0.000 1.128 22 V HN 1.018 nan 8.190 nan 0.000 0.452 23 C N 2.001 121.432 119.300 0.219 0.000 2.516 23 C HA 0.729 5.188 4.460 -0.002 0.000 0.338 23 C C 0.114 175.116 174.990 0.020 0.000 1.132 23 C CA 0.264 59.357 59.018 0.125 0.000 1.310 23 C CB 0.460 28.198 27.740 -0.005 0.000 1.898 23 C HN 1.421 nan 8.230 nan 0.000 0.452 24 S N 6.062 121.828 115.700 0.110 0.000 2.565 24 S HA 0.569 5.037 4.470 -0.002 0.000 0.274 24 S C -2.493 171.994 174.600 -0.187 0.000 1.309 24 S CA -0.601 57.375 58.200 -0.373 0.000 1.043 24 S CB 0.613 63.884 63.200 0.119 0.000 0.939 24 S HN 0.737 nan 8.310 nan 0.000 0.504 25 P HA 0.156 nan 4.420 nan 0.000 0.261 25 P C 0.213 177.482 177.300 -0.051 0.000 1.165 25 P CA 0.403 63.261 63.100 -0.403 0.000 0.759 25 P CB 0.233 31.422 31.700 -0.852 0.000 0.772 26 G N 1.803 110.813 108.800 0.349 0.000 3.252 26 G HA2 0.268 4.227 3.960 -0.002 0.000 0.181 26 G HA3 0.268 4.227 3.960 -0.002 0.000 0.181 26 G C 0.309 175.262 174.900 0.089 0.000 1.187 26 G CA -0.509 44.661 45.100 0.117 0.000 0.886 26 G HN 0.474 nan 8.290 nan 0.000 0.615 27 L N 0.687 121.913 121.223 0.006 0.000 2.201 27 L HA 0.206 4.545 4.340 -0.002 0.000 0.212 27 L C 2.738 179.590 176.870 -0.030 0.000 1.105 27 L CA 2.551 57.384 54.840 -0.013 0.000 0.775 27 L CB -0.804 41.238 42.059 -0.028 0.000 0.913 27 L HN 0.487 nan 8.230 nan 0.000 0.440 28 A N -0.936 121.822 122.820 -0.103 0.000 1.930 28 A HA -0.214 4.104 4.320 -0.002 0.000 0.217 28 A C 2.021 179.418 177.584 -0.311 0.000 1.175 28 A CA 1.655 53.542 52.037 -0.251 0.000 0.627 28 A CB -0.991 17.791 19.000 -0.364 0.000 0.815 28 A HN 0.670 nan 8.150 nan 0.000 0.443 29 H N -0.413 118.534 119.070 -0.204 0.000 2.421 29 H HA -0.092 4.462 4.556 -0.002 0.000 0.298 29 H C 2.148 177.411 175.328 -0.109 0.000 1.087 29 H CA 1.642 57.546 56.048 -0.239 0.000 1.330 29 H CB -0.146 29.476 29.762 -0.234 0.000 1.388 29 H HN 0.606 nan 8.280 nan 0.000 0.526 30 Q N 0.322 120.154 119.800 0.053 0.000 2.167 30 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 30 Q C 1.878 177.906 176.000 0.047 0.000 0.970 30 Q CA 0.896 56.732 55.803 0.055 0.000 0.855 30 Q CB 0.085 28.853 28.738 0.049 0.000 0.911 30 Q HN 0.444 nan 8.270 nan 0.000 0.438 31 R N 0.005 120.514 120.500 0.015 0.000 2.276 31 R HA 0.073 4.412 4.340 -0.002 0.000 0.203 31 R C 0.110 176.456 176.300 0.078 0.000 1.017 31 R CA 0.078 56.212 56.100 0.058 0.000 1.010 31 R CB 0.041 30.340 30.300 -0.001 0.000 0.900 31 R HN 0.173 nan 8.270 nan 0.000 0.469 32 L N 1.261 122.497 121.223 0.021 0.000 2.418 32 L HA 0.081 4.420 4.340 -0.002 0.000 0.274 32 L C 0.442 177.349 176.870 0.062 0.000 1.135 32 L CA 0.304 55.161 54.840 0.029 0.000 0.870 32 L CB 1.040 43.086 42.059 -0.022 0.000 1.154 32 L HN -0.070 nan 8.230 nan 0.000 0.462 33 T N 3.653 118.249 114.554 0.072 0.000 2.887 33 T HA 0.384 4.733 4.350 -0.002 0.000 0.288 33 T C -1.872 172.863 174.700 0.057 0.000 1.021 33 T CA -1.978 60.157 62.100 0.059 0.000 1.000 33 T CB 1.961 70.858 68.868 0.048 0.000 1.034 33 T HN 0.235 nan 8.240 nan 0.000 0.467 34 P HA -0.150 nan 4.420 nan 0.000 0.218 34 P C 1.354 178.677 177.300 0.038 0.000 1.154 34 P CA 1.417 64.544 63.100 0.044 0.000 0.872 34 P CB 0.070 31.788 31.700 0.031 0.000 0.790 35 S N -1.496 114.221 115.700 0.029 0.000 2.603 35 S HA -0.009 4.459 4.470 -0.002 0.000 0.220 35 S C 1.320 175.936 174.600 0.028 0.000 0.967 35 S CA 0.595 58.808 58.200 0.022 0.000 0.920 35 S CB -1.053 62.153 63.200 0.011 0.000 0.773 35 S HN 0.171 nan 8.310 nan 0.000 0.529 36 N N 0.355 119.081 118.700 0.044 0.000 2.145 36 N HA 0.030 4.768 4.740 -0.002 0.000 0.219 36 N C 1.360 176.914 175.510 0.074 0.000 1.266 36 N CA 0.535 53.620 53.050 0.059 0.000 0.902 36 N CB -0.685 37.849 38.487 0.078 0.000 1.078 36 N HN 0.502 nan 8.380 nan 0.000 0.513 37 C N -1.571 117.774 119.300 0.076 0.000 2.618 37 C HA 0.341 4.799 4.460 -0.002 0.000 0.264 37 C C 1.616 176.659 174.990 0.089 0.000 1.334 37 C CA -0.317 58.764 59.018 0.105 0.000 1.731 37 C CB -0.359 27.465 27.740 0.140 0.000 1.852 37 C HN 0.142 nan 8.230 nan 0.000 0.566 38 D N 2.313 122.741 120.400 0.047 0.000 2.091 38 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 38 D C 2.174 178.460 176.300 -0.024 0.000 0.980 38 D CA 2.173 56.175 54.000 0.004 0.000 0.831 38 D CB -0.332 40.465 40.800 -0.005 0.000 0.987 38 D HN 0.871 nan 8.370 nan 0.000 0.460 39 E N 0.473 120.674 120.200 0.003 0.000 2.347 39 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 39 E C 1.833 178.444 176.600 0.018 0.000 1.008 39 E CA 0.478 56.878 56.400 -0.000 0.000 0.852 39 E CB -0.175 29.540 29.700 0.025 0.000 0.783 39 E HN 0.069 nan 8.360 nan 0.000 0.505 40 L N 0.516 121.768 121.223 0.048 0.000 2.313 40 L HA 0.196 4.534 4.340 -0.002 0.000 0.214 40 L C 0.808 177.716 176.870 0.063 0.000 1.119 40 L CA 0.911 55.790 54.840 0.064 0.000 0.809 40 L CB -0.444 41.659 42.059 0.073 0.000 0.933 40 L HN 0.379 nan 8.230 nan 0.000 0.449 41 L N -1.618 119.617 121.223 0.020 0.000 3.471 41 L HA -0.269 4.070 4.340 -0.002 0.000 0.454 41 L C -0.711 176.247 176.870 0.146 0.000 1.286 41 L CA -0.023 54.797 54.840 -0.034 0.000 0.872 41 L CB -1.213 40.770 42.059 -0.127 0.000 1.842 41 L HN 0.061 nan 8.230 nan 0.000 0.801 42 F N -0.630 119.319 119.950 -0.001 0.000 2.576 42 F HA 0.338 4.863 4.527 -0.002 0.000 0.313 42 F C 1.029 176.857 175.800 0.047 0.000 1.078 42 F CA -0.380 57.657 58.000 0.063 0.000 0.921 42 F CB 1.564 40.613 39.000 0.082 0.000 1.232 42 F HN -0.032 nan 8.300 nan 0.000 0.459 43 D N 0.899 121.276 120.400 -0.038 0.000 2.349 43 D HA 0.132 4.770 4.640 -0.002 0.000 0.214 43 D C -1.135 175.215 176.300 0.084 0.000 1.063 43 D CA 0.438 54.434 54.000 -0.007 0.000 0.847 43 D CB 0.364 41.108 40.800 -0.092 0.000 0.933 43 D HN 0.299 nan 8.370 nan 0.000 0.513 44 D N -0.919 119.618 120.400 0.227 0.000 2.751 44 D HA -0.012 4.627 4.640 -0.002 0.000 0.236 44 D C -1.341 175.142 176.300 0.304 0.000 1.196 44 D CA -0.592 53.538 54.000 0.215 0.000 0.741 44 D CB 1.289 42.181 40.800 0.153 0.000 1.474 44 D HN -0.282 nan 8.370 nan 0.000 0.452 45 V N 4.253 124.284 119.914 0.194 0.000 2.381 45 V HA 0.240 4.359 4.120 -0.002 0.000 0.257 45 V C 0.893 177.096 176.094 0.181 0.000 1.057 45 V CA -0.176 62.223 62.300 0.166 0.000 1.013 45 V CB -0.897 30.989 31.823 0.106 0.000 1.069 45 V HN 0.382 nan 8.190 nan 0.000 0.484 46 I N 1.035 121.737 120.570 0.220 0.000 2.970 46 I HA 0.419 4.588 4.170 -0.002 0.000 0.310 46 I C -0.144 176.126 176.117 0.255 0.000 1.010 46 I CA -0.726 60.715 61.300 0.234 0.000 1.228 46 I CB 0.710 38.858 38.000 0.247 0.000 1.433 46 I HN 0.557 nan 8.210 nan 0.000 0.573 47 W N 4.315 125.638 121.300 0.040 0.000 2.367 47 W HA 0.460 5.119 4.660 -0.002 0.000 0.329 47 W C 0.195 176.715 176.519 0.000 0.000 1.066 47 W CA -1.170 56.187 57.345 0.021 0.000 1.435 47 W CB 0.250 29.723 29.460 0.022 0.000 1.296 47 W HN 0.412 nan 8.180 nan 0.000 0.401 48 V N 5.544 125.558 119.914 0.168 0.000 2.223 48 V HA -0.363 3.755 4.120 -0.002 0.000 0.244 48 V C 2.259 178.234 176.094 -0.198 0.000 1.045 48 V CA 2.251 64.529 62.300 -0.037 0.000 1.000 48 V CB -0.775 31.059 31.823 0.018 0.000 0.635 48 V HN 0.560 nan 8.190 nan 0.000 0.445 49 N N 0.296 118.865 118.700 -0.218 0.000 2.139 49 N HA -0.310 4.428 4.740 -0.002 0.000 0.199 49 N C 1.863 177.071 175.510 -0.503 0.000 1.003 49 N CA 2.274 55.127 53.050 -0.329 0.000 0.892 49 N CB -0.420 37.904 38.487 -0.272 0.000 1.039 49 N HN 0.573 nan 8.380 nan 0.000 0.461 50 Q N 0.123 119.410 119.800 -0.855 0.000 2.212 50 Q HA 0.265 4.603 4.340 -0.002 0.000 0.199 50 Q C 1.890 177.704 176.000 -0.309 0.000 0.950 50 Q CA 1.117 56.477 55.803 -0.738 0.000 0.863 50 Q CB -0.296 27.728 28.738 -1.189 0.000 0.944 50 Q HN 0.357 nan 8.270 nan 0.000 0.465 51 A N 0.707 123.399 122.820 -0.214 0.000 1.908 51 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 51 A C 1.998 179.549 177.584 -0.056 0.000 1.181 51 A CA 1.642 53.625 52.037 -0.090 0.000 0.627 51 A CB -0.468 18.456 19.000 -0.127 0.000 0.818 51 A HN 0.312 nan 8.150 nan 0.000 0.445 52 K N -0.884 119.443 120.400 -0.121 0.000 2.152 52 K HA -0.112 4.206 4.320 -0.002 0.000 0.206 52 K C 2.274 178.898 176.600 0.040 0.000 1.048 52 K CA 1.411 57.667 56.287 -0.052 0.000 0.933 52 K CB -0.116 32.316 32.500 -0.113 0.000 0.721 52 K HN 0.426 nan 8.250 nan 0.000 0.447 53 R N 0.054 120.536 120.500 -0.031 0.000 2.140 53 R HA -0.034 4.305 4.340 -0.002 0.000 0.213 53 R C 1.604 177.969 176.300 0.109 0.000 1.059 53 R CA 0.865 56.970 56.100 0.008 0.000 1.000 53 R CB 0.067 30.311 30.300 -0.093 0.000 0.910 53 R HN 0.170 nan 8.270 nan 0.000 0.455 54 D N -0.040 120.412 120.400 0.087 0.000 2.097 54 D HA -0.193 4.445 4.640 -0.002 0.000 0.197 54 D C 1.755 178.196 176.300 0.235 0.000 0.984 54 D CA 1.186 55.270 54.000 0.140 0.000 0.826 54 D CB -0.456 40.414 40.800 0.118 0.000 0.973 54 D HN 0.332 nan 8.370 nan 0.000 0.460 55 H N -0.318 118.849 119.070 0.162 0.000 2.319 55 H HA -0.159 4.396 4.556 -0.002 0.000 0.299 55 H C 2.134 177.605 175.328 0.237 0.000 1.092 55 H CA 1.226 57.411 56.048 0.229 0.000 1.302 55 H CB -0.378 29.476 29.762 0.153 0.000 1.373 55 H HN 0.103 nan 8.280 nan 0.000 0.497 56 F N 1.630 121.621 119.950 0.068 0.000 2.026 56 F HA -0.272 4.254 4.527 -0.002 0.000 0.296 56 F C 2.561 178.345 175.800 -0.027 0.000 1.133 56 F CA 2.243 60.230 58.000 -0.023 0.000 1.188 56 F CB -0.699 38.306 39.000 0.007 0.000 0.968 56 F HN 0.238 nan 8.300 nan 0.000 0.476 57 D N -0.001 120.549 120.400 0.250 0.000 2.303 57 D HA -0.365 4.273 4.640 -0.002 0.000 0.190 57 D C 2.138 178.466 176.300 0.047 0.000 1.011 57 D CA 2.258 56.340 54.000 0.137 0.000 0.860 57 D CB -0.877 40.018 40.800 0.158 0.000 0.961 57 D HN 0.286 nan 8.370 nan 0.000 0.453 58 F N 1.078 120.970 119.950 -0.096 0.000 2.024 58 F HA -0.309 4.217 4.527 -0.003 0.000 0.296 58 F C 2.477 178.126 175.800 -0.251 0.000 1.137 58 F CA 1.927 59.835 58.000 -0.154 0.000 1.200 58 F CB -1.190 37.718 39.000 -0.153 0.000 0.954 58 F HN 0.032 nan 8.300 nan 0.000 0.497 59 V N 0.297 119.853 119.914 -0.596 0.000 2.277 59 V HA -0.448 3.670 4.120 -0.002 0.000 0.253 59 V C 2.365 178.110 176.094 -0.581 0.000 1.067 59 V CA 2.706 64.563 62.300 -0.740 0.000 1.047 59 V CB -1.585 29.834 31.823 -0.673 0.000 0.649 59 V HN 0.533 nan 8.190 nan 0.000 0.447 60 T N -0.879 113.322 114.554 -0.588 0.000 2.674 60 T HA -0.246 4.103 4.350 -0.002 0.000 0.265 60 T C 1.960 176.515 174.700 -0.242 0.000 1.039 60 T CA 1.810 63.643 62.100 -0.446 0.000 1.150 60 T CB -0.295 68.341 68.868 -0.386 0.000 0.864 60 T HN 0.422 nan 8.240 nan 0.000 0.427 61 K N 0.423 120.732 120.400 -0.151 0.000 2.089 61 K HA -0.129 4.189 4.320 -0.002 0.000 0.210 61 K C 2.336 178.886 176.600 -0.083 0.000 1.048 61 K CA 1.571 57.820 56.287 -0.063 0.000 0.926 61 K CB -0.233 32.285 32.500 0.031 0.000 0.714 61 K HN 0.371 nan 8.250 nan 0.000 0.448 62 M N -0.304 119.204 119.600 -0.154 0.000 2.074 62 M HA -0.155 4.323 4.480 -0.002 0.000 0.259 62 M C 2.031 178.237 176.300 -0.157 0.000 1.079 62 M CA 1.459 56.661 55.300 -0.162 0.000 1.119 62 M CB -0.422 32.021 32.600 -0.262 0.000 1.297 62 M HN 0.035 nan 8.290 nan 0.000 0.416 63 R N 0.832 121.208 120.500 -0.207 0.000 2.295 63 R HA -0.233 4.106 4.340 -0.002 0.000 0.265 63 R C 1.888 178.117 176.300 -0.118 0.000 1.203 63 R CA 2.053 58.051 56.100 -0.170 0.000 1.023 63 R CB -0.598 29.576 30.300 -0.210 0.000 0.880 63 R HN 0.669 nan 8.270 nan 0.000 0.481 64 E N 0.058 120.196 120.200 -0.103 0.000 2.190 64 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 64 E C 0.649 177.217 176.600 -0.054 0.000 0.978 64 E CA 0.126 56.485 56.400 -0.068 0.000 0.839 64 E CB -0.003 29.665 29.700 -0.053 0.000 0.787 64 E HN 0.128 nan 8.360 nan 0.000 0.473 65 R N 1.257 121.724 120.500 -0.056 0.000 4.054 65 R HA 0.146 4.484 4.340 -0.002 0.000 0.227 65 R C 0.815 177.084 176.300 -0.052 0.000 1.902 65 R CA 0.525 56.598 56.100 -0.045 0.000 1.590 65 R CB -0.562 29.716 30.300 -0.036 0.000 1.245 65 R HN 0.451 nan 8.270 nan 0.000 0.647 66 G N 0.931 109.696 108.800 -0.058 0.000 2.155 66 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.257 66 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.257 66 G C 0.250 175.107 174.900 -0.071 0.000 0.983 66 G CA 0.036 45.101 45.100 -0.058 0.000 0.676 66 G HN 0.429 nan 8.290 nan 0.000 0.528 67 I N 0.683 121.201 120.570 -0.086 0.000 2.472 67 I HA 0.315 4.483 4.170 -0.002 0.000 0.290 67 I C 0.099 176.147 176.117 -0.114 0.000 1.016 67 I CA -0.542 60.697 61.300 -0.101 0.000 1.348 67 I CB 1.195 39.128 38.000 -0.112 0.000 1.417 67 I HN 0.063 nan 8.210 nan 0.000 0.521 68 D N 6.018 126.348 120.400 -0.118 0.000 2.396 68 D HA 0.262 4.900 4.640 -0.002 0.000 0.225 68 D C -0.849 175.373 176.300 -0.130 0.000 1.121 68 D CA -0.181 53.748 54.000 -0.118 0.000 0.853 68 D CB 0.893 41.622 40.800 -0.119 0.000 1.043 68 D HN 0.038 nan 8.370 nan 0.000 0.500 69 V N 5.107 124.940 119.914 -0.136 0.000 2.439 69 V HA 0.328 4.447 4.120 -0.002 0.000 0.282 69 V C 0.324 176.365 176.094 -0.089 0.000 1.039 69 V CA -0.695 61.520 62.300 -0.142 0.000 0.913 69 V CB 1.316 33.011 31.823 -0.213 0.000 0.983 69 V HN 0.441 nan 8.190 nan 0.000 0.460 70 L N 3.801 124.993 121.223 -0.051 0.000 2.296 70 L HA 0.580 4.918 4.340 -0.002 0.000 0.286 70 L C -0.057 176.835 176.870 0.037 0.000 1.023 70 L CA -0.630 54.215 54.840 0.008 0.000 0.812 70 L CB 1.564 43.651 42.059 0.047 0.000 1.223 70 L HN 0.587 nan 8.230 nan 0.000 0.421 71 E N 2.714 122.952 120.200 0.064 0.000 2.259 71 E HA 0.123 4.471 4.350 -0.002 0.000 0.281 71 E C 0.692 177.349 176.600 0.094 0.000 1.027 71 E CA -0.130 56.333 56.400 0.105 0.000 0.838 71 E CB 1.392 31.184 29.700 0.153 0.000 1.066 71 E HN 0.591 nan 8.360 nan 0.000 0.401 72 M N 3.566 123.188 119.600 0.037 0.000 2.346 72 M HA -0.192 4.286 4.480 -0.002 0.000 0.263 72 M C 0.566 176.795 176.300 -0.118 0.000 1.064 72 M CA 1.603 56.864 55.300 -0.065 0.000 1.083 72 M CB -0.118 32.389 32.600 -0.155 0.000 1.399 72 M HN 0.762 nan 8.290 nan 0.000 0.435 73 H N -0.864 118.237 119.070 0.051 0.000 2.372 73 H HA -0.010 4.545 4.556 -0.002 0.000 0.301 73 H C 1.812 177.167 175.328 0.046 0.000 1.065 73 H CA 1.497 57.566 56.048 0.036 0.000 1.364 73 H CB 0.064 29.841 29.762 0.025 0.000 1.406 73 H HN 0.359 nan 8.280 nan 0.000 0.521 74 N N 0.553 119.363 118.700 0.184 0.000 2.039 74 N HA -0.126 4.612 4.740 -0.002 0.000 0.193 74 N C 1.898 177.500 175.510 0.152 0.000 1.044 74 N CA 0.979 54.114 53.050 0.141 0.000 0.847 74 N CB -0.526 38.039 38.487 0.131 0.000 1.030 74 N HN 0.234 nan 8.380 nan 0.000 0.422 75 L N 0.544 121.878 121.223 0.185 0.000 2.042 75 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 75 L C 2.376 179.376 176.870 0.215 0.000 1.076 75 L CA 0.805 55.822 54.840 0.295 0.000 0.749 75 L CB -0.446 41.763 42.059 0.249 0.000 0.893 75 L HN 0.203 nan 8.230 nan 0.000 0.432 76 L N -0.734 120.553 121.223 0.107 0.000 2.017 76 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 76 L C 2.628 179.535 176.870 0.062 0.000 1.073 76 L CA 1.675 56.553 54.840 0.063 0.000 0.745 76 L CB -0.364 41.702 42.059 0.012 0.000 0.894 76 L HN 0.303 nan 8.230 nan 0.000 0.432 77 T N -0.173 114.420 114.554 0.066 0.000 2.544 77 T HA -0.269 4.080 4.350 -0.002 0.000 0.264 77 T C 1.586 176.297 174.700 0.018 0.000 1.096 77 T CA 2.022 64.146 62.100 0.041 0.000 1.181 77 T CB -0.402 68.496 68.868 0.050 0.000 0.864 77 T HN 0.480 nan 8.240 nan 0.000 0.415 78 E N 0.796 121.008 120.200 0.020 0.000 2.086 78 E HA -0.187 4.162 4.350 -0.002 0.000 0.200 78 E C 2.378 178.926 176.600 -0.087 0.000 1.012 78 E CA 1.774 58.133 56.400 -0.067 0.000 0.812 78 E CB -0.884 28.709 29.700 -0.179 0.000 0.743 78 E HN 0.520 nan 8.360 nan 0.000 0.453 79 T N 3.253 117.796 114.554 -0.019 0.000 2.555 79 T HA -0.171 4.177 4.350 -0.002 0.000 0.264 79 T C 2.164 176.852 174.700 -0.020 0.000 1.083 79 T CA 1.841 63.952 62.100 0.018 0.000 1.179 79 T CB -0.559 68.369 68.868 0.099 0.000 0.863 79 T HN 0.361 nan 8.240 nan 0.000 0.412 80 I N 0.558 121.120 120.570 -0.014 0.000 3.010 80 I HA -0.124 4.045 4.170 -0.002 0.000 0.271 80 I C 2.035 178.124 176.117 -0.048 0.000 1.293 80 I CA 1.200 62.479 61.300 -0.036 0.000 1.452 80 I CB -0.883 37.105 38.000 -0.020 0.000 1.082 80 I HN 0.321 nan 8.210 nan 0.000 0.484 81 Q N 1.511 121.285 119.800 -0.043 0.000 2.172 81 Q HA -0.051 4.288 4.340 -0.002 0.000 0.200 81 Q C 0.911 176.883 176.000 -0.046 0.000 0.964 81 Q CA 0.455 56.233 55.803 -0.043 0.000 0.855 81 Q CB -0.267 28.448 28.738 -0.039 0.000 0.918 81 Q HN 0.481 nan 8.270 nan 0.000 0.444 82 N N 1.924 120.593 118.700 -0.053 0.000 2.429 82 N HA -0.027 4.712 4.740 -0.002 0.000 0.271 82 N C -2.093 173.361 175.510 -0.094 0.000 1.272 82 N CA -1.234 51.780 53.050 -0.059 0.000 0.921 82 N CB 1.066 39.525 38.487 -0.046 0.000 1.128 82 N HN -0.107 nan 8.380 nan 0.000 0.481 83 P HA -0.137 nan 4.420 nan 0.000 0.218 83 P C 0.854 178.093 177.300 -0.102 0.000 1.148 83 P CA 1.096 64.155 63.100 -0.069 0.000 0.822 83 P CB 0.285 31.960 31.700 -0.040 0.000 0.784 84 E N -0.394 119.724 120.200 -0.137 0.000 2.216 84 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 84 E C 1.835 178.196 176.600 -0.398 0.000 0.988 84 E CA 0.793 57.095 56.400 -0.163 0.000 0.834 84 E CB -0.398 29.253 29.700 -0.082 0.000 0.772 84 E HN 0.076 nan 8.360 nan 0.000 0.479 85 A N 1.037 123.444 122.820 -0.689 0.000 1.929 85 A HA -0.077 4.241 4.320 -0.002 0.000 0.216 85 A C 2.043 179.486 177.584 -0.235 0.000 1.176 85 A CA 0.754 52.205 52.037 -0.978 0.000 0.628 85 A CB -0.477 18.032 19.000 -0.819 0.000 0.816 85 A HN 0.375 nan 8.150 nan 0.000 0.444 86 L N 0.591 121.723 121.223 -0.152 0.000 1.976 86 L HA -0.146 4.192 4.340 -0.002 0.000 0.209 86 L C 2.261 179.114 176.870 -0.029 0.000 1.071 86 L CA 2.697 57.503 54.840 -0.056 0.000 0.746 86 L CB -1.055 40.969 42.059 -0.058 0.000 0.890 86 L HN 0.514 nan 8.230 nan 0.000 0.432 87 K N -1.717 118.663 120.400 -0.034 0.000 2.173 87 K HA -0.293 4.026 4.320 -0.002 0.000 0.207 87 K C 2.178 178.781 176.600 0.006 0.000 1.046 87 K CA 2.110 58.390 56.287 -0.012 0.000 0.929 87 K CB -0.598 31.904 32.500 0.003 0.000 0.720 87 K HN 0.500 nan 8.250 nan 0.000 0.453 88 W N 1.189 122.398 121.300 -0.151 0.000 2.381 88 W HA -0.066 4.593 4.660 -0.002 0.000 0.301 88 W C 1.589 178.083 176.519 -0.042 0.000 1.205 88 W CA 1.307 58.596 57.345 -0.094 0.000 1.285 88 W CB -0.122 29.235 29.460 -0.173 0.000 1.133 88 W HN -0.015 nan 8.180 nan 0.000 0.521 89 I N -0.044 120.511 120.570 -0.024 0.000 2.193 89 I HA -0.309 3.860 4.170 -0.002 0.000 0.240 89 I C 2.466 178.475 176.117 -0.179 0.000 1.084 89 I CA 1.062 62.275 61.300 -0.145 0.000 1.365 89 I CB -0.813 37.207 38.000 0.033 0.000 1.064 89 I HN -0.073 nan 8.210 nan 0.000 0.410 90 L N 0.445 121.607 121.223 -0.102 0.000 2.042 90 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 90 L C 1.972 178.777 176.870 -0.108 0.000 1.076 90 L CA 1.484 56.275 54.840 -0.081 0.000 0.749 90 L CB -0.865 41.164 42.059 -0.048 0.000 0.893 90 L HN 0.327 nan 8.230 nan 0.000 0.432 91 D N -0.232 120.084 120.400 -0.140 0.000 2.351 91 D HA -0.126 4.512 4.640 -0.002 0.000 0.216 91 D C 2.190 178.384 176.300 -0.176 0.000 0.968 91 D CA 0.936 54.854 54.000 -0.136 0.000 0.899 91 D CB 0.080 40.801 40.800 -0.133 0.000 0.907 91 D HN 0.418 nan 8.370 nan 0.000 0.514 92 R N -0.244 120.109 120.500 -0.246 0.000 2.191 92 R HA 0.148 4.487 4.340 -0.002 0.000 0.196 92 R C 2.049 178.255 176.300 -0.157 0.000 0.991 92 R CA 0.076 56.031 56.100 -0.242 0.000 1.075 92 R CB 0.185 30.246 30.300 -0.398 0.000 1.040 92 R HN -0.073 nan 8.270 nan 0.000 0.526 93 K N 0.989 121.306 120.400 -0.139 0.000 2.217 93 K HA 0.076 4.395 4.320 -0.002 0.000 0.202 93 K C 0.119 176.690 176.600 -0.049 0.000 1.051 93 K CA 0.853 57.092 56.287 -0.080 0.000 0.952 93 K CB 0.383 32.846 32.500 -0.063 0.000 0.736 93 K HN 0.030 nan 8.250 nan 0.000 0.453 94 I N 2.133 122.673 120.570 -0.051 0.000 2.390 94 I HA 0.197 4.366 4.170 -0.002 0.000 0.283 94 I C -0.604 175.496 176.117 -0.029 0.000 1.016 94 I CA -0.665 60.620 61.300 -0.026 0.000 1.151 94 I CB 1.392 39.383 38.000 -0.015 0.000 1.293 94 I HN 0.072 nan 8.210 nan 0.000 0.458 95 T N 1.130 115.671 114.554 -0.021 0.000 2.841 95 T HA 0.550 4.898 4.350 -0.002 0.000 0.296 95 T C 0.722 175.417 174.700 -0.009 0.000 1.166 95 T CA -0.370 61.718 62.100 -0.020 0.000 1.007 95 T CB 2.159 71.009 68.868 -0.029 0.000 1.253 95 T HN 0.424 nan 8.240 nan 0.000 0.511 96 A N 0.047 122.862 122.820 -0.008 0.000 2.125 96 A HA 0.050 4.369 4.320 -0.002 0.000 0.219 96 A C 1.520 179.103 177.584 -0.002 0.000 1.156 96 A CA 1.285 53.321 52.037 -0.002 0.000 0.671 96 A CB -0.784 18.215 19.000 -0.002 0.000 0.794 96 A HN 0.811 nan 8.150 nan 0.000 0.459 97 D N -1.124 119.272 120.400 -0.007 0.000 2.339 97 D HA 0.024 4.662 4.640 -0.002 0.000 0.217 97 D C 1.849 178.147 176.300 -0.003 0.000 1.050 97 D CA 1.173 55.169 54.000 -0.007 0.000 0.856 97 D CB 0.436 41.230 40.800 -0.011 0.000 0.922 97 D HN 0.599 nan 8.370 nan 0.000 0.518 98 S N -1.529 114.172 115.700 0.000 0.000 3.056 98 S HA 0.033 4.501 4.470 -0.002 0.000 0.255 98 S C 1.618 176.230 174.600 0.019 0.000 1.079 98 S CA -0.047 58.158 58.200 0.007 0.000 0.810 98 S CB 0.136 63.336 63.200 0.000 0.000 0.810 98 S HN -0.022 nan 8.310 nan 0.000 0.477 99 V N 1.973 121.897 119.914 0.017 0.000 3.174 99 V HA 0.432 4.550 4.120 -0.002 0.000 0.254 99 V C 1.283 177.393 176.094 0.027 0.000 1.120 99 V CA 0.910 63.225 62.300 0.026 0.000 1.114 99 V CB -0.633 31.204 31.823 0.023 0.000 0.756 99 V HN 1.029 nan 8.190 nan 0.000 0.467 100 G N 1.094 109.906 108.800 0.019 0.000 3.153 100 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.686 100 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.686 100 G C 0.184 175.095 174.900 0.018 0.000 0.995 100 G CA -0.287 44.826 45.100 0.021 0.000 0.783 100 G HN 0.401 nan 8.290 nan 0.000 0.551 101 L N 1.432 122.663 121.223 0.014 0.000 2.113 101 L HA -0.128 4.211 4.340 -0.002 0.000 0.221 101 L C 2.569 179.447 176.870 0.012 0.000 1.084 101 L CA 3.395 58.241 54.840 0.011 0.000 0.787 101 L CB -2.067 39.998 42.059 0.009 0.000 0.893 101 L HN 1.618 nan 8.230 nan 0.000 0.440 102 G N -0.705 108.105 108.800 0.017 0.000 2.501 102 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.220 102 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.220 102 G C 1.561 176.465 174.900 0.007 0.000 1.114 102 G CA 1.273 46.381 45.100 0.014 0.000 0.757 102 G HN 0.539 nan 8.290 nan 0.000 0.559 103 L N -0.895 120.334 121.223 0.010 0.000 2.885 103 L HA 0.102 4.441 4.340 -0.002 0.000 0.251 103 L C 2.834 179.713 176.870 0.015 0.000 1.071 103 L CA 0.850 55.694 54.840 0.007 0.000 0.956 103 L CB -0.381 41.682 42.059 0.007 0.000 1.483 103 L HN 0.153 nan 8.230 nan 0.000 0.525 104 T N -1.976 112.587 114.554 0.016 0.000 2.653 104 T HA -0.294 4.054 4.350 -0.002 0.000 0.267 104 T C 1.965 176.679 174.700 0.024 0.000 1.037 104 T CA 2.168 64.279 62.100 0.018 0.000 1.159 104 T CB -0.734 68.139 68.868 0.009 0.000 0.859 104 T HN 0.177 nan 8.240 nan 0.000 0.449 105 S N 1.672 117.384 115.700 0.019 0.000 2.354 105 S HA -0.143 4.325 4.470 -0.002 0.000 0.219 105 S C 2.155 176.777 174.600 0.037 0.000 1.035 105 S CA 1.636 59.850 58.200 0.023 0.000 1.037 105 S CB -0.445 62.764 63.200 0.015 0.000 0.956 105 S HN 0.777 nan 8.310 nan 0.000 0.428 106 E N 1.305 121.523 120.200 0.030 0.000 2.013 106 E HA -0.186 4.163 4.350 -0.002 0.000 0.202 106 E C 2.171 178.825 176.600 0.089 0.000 1.018 106 E CA 1.144 57.568 56.400 0.040 0.000 0.834 106 E CB -0.589 29.109 29.700 -0.003 0.000 0.770 106 E HN 0.308 nan 8.360 nan 0.000 0.459 107 L N 1.070 122.336 121.223 0.073 0.000 2.064 107 L HA -0.298 4.040 4.340 -0.002 0.000 0.216 107 L C 2.725 179.703 176.870 0.180 0.000 1.077 107 L CA 2.110 57.030 54.840 0.133 0.000 0.766 107 L CB -0.277 41.829 42.059 0.079 0.000 0.890 107 L HN 0.121 nan 8.230 nan 0.000 0.435 108 R N -0.845 119.716 120.500 0.103 0.000 2.062 108 R HA -0.113 4.226 4.340 -0.002 0.000 0.229 108 R C 2.390 178.734 176.300 0.073 0.000 1.128 108 R CA 1.605 57.746 56.100 0.069 0.000 0.960 108 R CB -0.359 29.960 30.300 0.033 0.000 0.855 108 R HN 0.191 nan 8.270 nan 0.000 0.432 109 S N -0.266 115.485 115.700 0.085 0.000 2.465 109 S HA -0.151 4.317 4.470 -0.002 0.000 0.241 109 S C 0.991 175.673 174.600 0.137 0.000 1.000 109 S CA 1.122 59.372 58.200 0.083 0.000 0.964 109 S CB -0.287 62.958 63.200 0.074 0.000 0.763 109 S HN 0.545 nan 8.310 nan 0.000 0.512 110 W N 1.543 122.835 121.300 -0.014 0.000 2.488 110 W HA 0.129 4.788 4.660 -0.002 0.000 0.304 110 W C 1.562 178.081 176.519 -0.000 0.000 1.175 110 W CA 0.629 57.966 57.345 -0.013 0.000 1.365 110 W CB -0.816 28.625 29.460 -0.032 0.000 1.131 110 W HN 0.175 nan 8.180 nan 0.000 0.520 111 L N 0.820 121.923 121.223 -0.200 0.000 2.043 111 L HA -0.262 4.077 4.340 -0.002 0.000 0.212 111 L C 2.425 179.117 176.870 -0.296 0.000 1.075 111 L CA 2.086 56.669 54.840 -0.429 0.000 0.752 111 L CB -0.921 41.038 42.059 -0.167 0.000 0.891 111 L HN 0.041 nan 8.230 nan 0.000 0.432 112 E N -0.444 119.671 120.200 -0.143 0.000 2.160 112 E HA -0.231 4.117 4.350 -0.002 0.000 0.195 112 E C 2.286 178.822 176.600 -0.107 0.000 0.991 112 E CA 1.476 57.819 56.400 -0.095 0.000 0.810 112 E CB -0.063 29.612 29.700 -0.043 0.000 0.742 112 E HN 0.546 nan 8.360 nan 0.000 0.466 113 S N 0.458 116.083 115.700 -0.125 0.000 2.423 113 S HA -0.082 4.387 4.470 -0.002 0.000 0.231 113 S C 1.049 175.557 174.600 -0.153 0.000 1.014 113 S CA 0.183 58.321 58.200 -0.104 0.000 0.965 113 S CB -0.415 62.755 63.200 -0.051 0.000 0.785 113 S HN 0.065 nan 8.310 nan 0.000 0.495 114 L N 2.606 123.665 121.223 -0.274 0.000 2.473 114 L HA 0.256 4.594 4.340 -0.002 0.000 0.268 114 L C 0.679 177.464 176.870 -0.141 0.000 1.215 114 L CA -0.664 54.027 54.840 -0.248 0.000 0.823 114 L CB 0.144 41.976 42.059 -0.378 0.000 1.099 114 L HN 0.379 nan 8.230 nan 0.000 0.483 115 E N 1.613 121.752 120.200 -0.102 0.000 2.366 115 E HA 0.208 4.556 4.350 -0.002 0.000 0.266 115 E C -2.277 174.279 176.600 -0.073 0.000 1.051 115 E CA -2.161 54.196 56.400 -0.072 0.000 0.884 115 E CB 0.011 29.680 29.700 -0.052 0.000 1.006 115 E HN 0.238 nan 8.360 nan 0.000 0.417 116 P HA -0.298 nan 4.420 nan 0.000 0.207 116 P C 1.344 178.620 177.300 -0.040 0.000 0.954 116 P CA 2.374 65.449 63.100 -0.042 0.000 0.990 116 P CB -0.174 31.509 31.700 -0.029 0.000 0.721 117 R N -0.041 120.440 120.500 -0.031 0.000 2.335 117 R HA -0.289 4.049 4.340 -0.002 0.000 0.263 117 R C 1.972 178.235 176.300 -0.062 0.000 1.110 117 R CA 2.622 58.703 56.100 -0.032 0.000 0.973 117 R CB -0.558 29.718 30.300 -0.040 0.000 0.915 117 R HN 0.187 nan 8.270 nan 0.000 0.466 118 K N -0.211 120.130 120.400 -0.098 0.000 2.099 118 K HA 0.003 4.322 4.320 -0.002 0.000 0.203 118 K C 2.180 178.686 176.600 -0.157 0.000 1.047 118 K CA 0.941 57.121 56.287 -0.179 0.000 0.963 118 K CB -0.252 32.137 32.500 -0.184 0.000 0.759 118 K HN 0.276 nan 8.250 nan 0.000 0.451 119 L N 1.358 122.528 121.223 -0.088 0.000 2.043 119 L HA -0.272 4.067 4.340 -0.002 0.000 0.212 119 L C 2.394 179.269 176.870 0.009 0.000 1.075 119 L CA 1.559 56.374 54.840 -0.041 0.000 0.752 119 L CB -0.386 41.624 42.059 -0.082 0.000 0.891 119 L HN 0.152 nan 8.230 nan 0.000 0.432 120 A N -0.350 122.469 122.820 -0.001 0.000 1.834 120 A HA -0.340 3.978 4.320 -0.002 0.000 0.216 120 A C 2.036 179.656 177.584 0.060 0.000 1.203 120 A CA 1.934 53.992 52.037 0.035 0.000 0.621 120 A CB -1.013 18.018 19.000 0.052 0.000 0.841 120 A HN 0.575 nan 8.150 nan 0.000 0.446 121 E N -1.709 118.514 120.200 0.038 0.000 2.276 121 E HA -0.332 4.017 4.350 -0.002 0.000 0.226 121 E C 1.780 178.361 176.600 -0.031 0.000 1.090 121 E CA 2.448 58.831 56.400 -0.029 0.000 0.930 121 E CB -0.354 29.206 29.700 -0.233 0.000 0.791 121 E HN 0.723 nan 8.360 nan 0.000 0.467 122 Y N -0.113 120.196 120.300 0.016 0.000 2.263 122 Y HA -0.061 4.487 4.550 -0.002 0.000 0.292 122 Y C 2.164 178.064 175.900 -0.000 0.000 1.130 122 Y CA 0.920 59.030 58.100 0.017 0.000 1.179 122 Y CB -0.322 38.154 38.460 0.027 0.000 0.998 122 Y HN 0.080 nan 8.280 nan 0.000 0.532 123 L N -0.370 120.940 121.223 0.144 0.000 1.990 123 L HA -0.292 4.047 4.340 -0.002 0.000 0.213 123 L C 2.128 179.015 176.870 0.028 0.000 1.072 123 L CA 1.702 56.580 54.840 0.064 0.000 0.755 123 L CB -0.805 41.274 42.059 0.034 0.000 0.889 123 L HN 0.177 nan 8.230 nan 0.000 0.432 124 I N -0.580 120.004 120.570 0.024 0.000 2.676 124 I HA -0.109 4.060 4.170 -0.002 0.000 0.259 124 I C 2.289 178.397 176.117 -0.015 0.000 1.194 124 I CA 1.113 62.406 61.300 -0.012 0.000 1.473 124 I CB -0.664 37.325 38.000 -0.019 0.000 1.096 124 I HN 0.298 nan 8.210 nan 0.000 0.443 125 G N 0.184 109.000 108.800 0.027 0.000 2.709 125 G HA2 0.432 4.390 3.960 -0.002 0.000 0.208 125 G HA3 0.432 4.390 3.960 -0.002 0.000 0.208 125 G C 0.840 175.706 174.900 -0.055 0.000 1.129 125 G CA 0.546 45.647 45.100 0.001 0.000 0.793 125 G HN 0.543 nan 8.290 nan 0.000 0.524 126 G N -1.472 107.317 108.800 -0.018 0.000 2.757 126 G HA2 0.179 4.137 3.960 -0.002 0.000 0.638 126 G HA3 0.179 4.137 3.960 -0.002 0.000 0.638 126 G C -0.934 173.969 174.900 0.005 0.000 1.344 126 G CA -0.396 44.637 45.100 -0.112 0.000 0.855 126 G HN 1.103 nan 8.290 nan 0.000 0.537 127 V N -0.111 119.770 119.914 -0.056 0.000 2.697 127 V HA 0.734 4.852 4.120 -0.002 0.000 0.300 127 V C 0.510 176.637 176.094 0.054 0.000 1.115 127 V CA -0.055 62.206 62.300 -0.066 0.000 0.912 127 V CB 1.071 32.846 31.823 -0.080 0.000 1.024 127 V HN 2.337 nan 8.190 nan 0.000 0.431 128 A N 3.027 125.908 122.820 0.102 0.000 2.294 128 A HA 0.939 5.257 4.320 -0.002 0.000 0.330 128 A C 1.362 178.941 177.584 -0.008 0.000 1.133 128 A CA 0.180 52.327 52.037 0.183 0.000 0.836 128 A CB 1.374 20.547 19.000 0.288 0.000 1.190 128 A HN 1.653 nan 8.150 nan 0.000 0.492 129 A N 1.035 123.844 122.820 -0.019 0.000 1.883 129 A HA -0.341 3.978 4.320 -0.002 0.000 0.222 129 A C 1.616 179.120 177.584 -0.134 0.000 1.339 129 A CA 2.657 54.643 52.037 -0.085 0.000 0.692 129 A CB -1.535 17.424 19.000 -0.068 0.000 0.845 129 A HN 0.926 nan 8.150 nan 0.000 0.467 130 D N -0.105 120.240 120.400 -0.092 0.000 2.600 130 D HA -0.284 4.355 4.640 -0.002 0.000 0.194 130 D C 1.286 177.492 176.300 -0.157 0.000 1.040 130 D CA 1.989 55.933 54.000 -0.093 0.000 0.871 130 D CB -0.863 39.915 40.800 -0.036 0.000 0.973 130 D HN 0.576 nan 8.370 nan 0.000 0.470 131 D N 0.421 120.711 120.400 -0.184 0.000 2.221 131 D HA -0.072 4.567 4.640 -0.002 0.000 0.204 131 D C 0.912 176.802 176.300 -0.683 0.000 0.982 131 D CA 0.253 54.070 54.000 -0.304 0.000 0.857 131 D CB -0.248 40.372 40.800 -0.301 0.000 0.934 131 D HN 0.128 nan 8.370 nan 0.000 0.475 132 L N 1.729 122.559 121.223 -0.656 0.000 2.453 132 L HA 0.153 4.492 4.340 -0.002 0.000 0.272 132 L C -1.907 174.637 176.870 -0.543 0.000 1.182 132 L CA -1.395 52.967 54.840 -0.796 0.000 0.858 132 L CB -0.160 41.611 42.059 -0.480 0.000 1.120 132 L HN -0.218 nan 8.230 nan 0.000 0.474 133 P HA 0.025 nan 4.420 nan 0.000 0.264 133 P C -0.721 176.464 177.300 -0.191 0.000 1.179 133 P CA -0.170 62.764 63.100 -0.277 0.000 0.763 133 P CB 0.335 31.918 31.700 -0.195 0.000 0.806 134 A N 3.220 125.965 122.820 -0.125 0.000 2.603 134 A HA 0.368 4.687 4.320 -0.002 0.000 0.235 134 A C 0.414 177.947 177.584 -0.085 0.000 1.035 134 A CA 1.080 53.060 52.037 -0.095 0.000 0.755 134 A CB -0.749 18.213 19.000 -0.064 0.000 0.954 134 A HN 0.664 nan 8.150 nan 0.000 0.511 135 S N 0.354 116.005 115.700 -0.082 0.000 2.608 135 S HA 0.331 4.799 4.470 -0.002 0.000 0.285 135 S C 0.177 174.738 174.600 -0.065 0.000 1.108 135 S CA 0.062 58.222 58.200 -0.067 0.000 0.858 135 S CB 0.853 64.013 63.200 -0.068 0.000 1.077 135 S HN 1.072 nan 8.310 nan 0.000 0.450 136 E N 2.562 122.731 120.200 -0.053 0.000 2.136 136 E HA -0.157 4.192 4.350 -0.002 0.000 0.202 136 E C 1.871 178.432 176.600 -0.065 0.000 1.019 136 E CA 2.752 59.120 56.400 -0.054 0.000 0.819 136 E CB -1.093 28.583 29.700 -0.041 0.000 0.739 136 E HN 0.887 nan 8.360 nan 0.000 0.458 137 G N 0.274 109.040 108.800 -0.057 0.000 2.514 137 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.217 137 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.217 137 G C 1.766 176.620 174.900 -0.077 0.000 1.198 137 G CA 1.726 46.792 45.100 -0.056 0.000 0.780 137 G HN 0.537 nan 8.290 nan 0.000 0.565 138 A N 0.859 123.627 122.820 -0.088 0.000 1.898 138 A HA -0.053 4.265 4.320 -0.002 0.000 0.216 138 A C 2.273 179.791 177.584 -0.110 0.000 1.181 138 A CA 1.743 53.720 52.037 -0.100 0.000 0.620 138 A CB -0.439 18.486 19.000 -0.124 0.000 0.819 138 A HN 0.393 nan 8.150 nan 0.000 0.442 139 N N 0.788 119.423 118.700 -0.108 0.000 2.166 139 N HA -0.148 4.590 4.740 -0.002 0.000 0.186 139 N C 1.757 177.171 175.510 -0.161 0.000 1.019 139 N CA 1.828 54.812 53.050 -0.109 0.000 0.856 139 N CB -0.541 37.896 38.487 -0.084 0.000 0.993 139 N HN 0.781 nan 8.380 nan 0.000 0.426 140 I N -1.573 118.871 120.570 -0.210 0.000 2.850 140 I HA -0.104 4.065 4.170 -0.002 0.000 0.266 140 I C 1.727 177.440 176.117 -0.674 0.000 1.257 140 I CA 0.840 61.903 61.300 -0.395 0.000 1.465 140 I CB -0.341 37.458 38.000 -0.335 0.000 1.091 140 I HN 0.015 nan 8.210 nan 0.000 0.467 141 L N 1.077 122.098 121.223 -0.336 0.000 2.145 141 L HA -0.019 4.319 4.340 -0.002 0.000 0.201 141 L C 2.648 179.462 176.870 -0.094 0.000 1.075 141 L CA 1.008 55.744 54.840 -0.174 0.000 0.773 141 L CB -0.396 41.642 42.059 -0.034 0.000 0.936 141 L HN 0.173 nan 8.230 nan 0.000 0.451 142 K N -0.088 120.251 120.400 -0.100 0.000 2.074 142 K HA -0.233 4.085 4.320 -0.002 0.000 0.209 142 K C 2.016 178.583 176.600 -0.055 0.000 1.048 142 K CA 1.541 57.784 56.287 -0.074 0.000 0.926 142 K CB -0.249 32.204 32.500 -0.079 0.000 0.713 142 K HN 0.116 nan 8.250 nan 0.000 0.444 143 M N 0.000 119.557 119.600 -0.072 0.000 2.110 143 M HA -0.266 4.212 4.480 -0.002 0.000 0.257 143 M C 1.852 178.251 176.300 0.164 0.000 1.071 143 M CA 1.846 57.187 55.300 0.068 0.000 1.096 143 M CB -0.263 32.272 32.600 -0.107 0.000 1.300 143 M HN 0.101 nan 8.290 nan 0.000 0.411 144 Y N -0.357 119.989 120.300 0.076 0.000 2.128 144 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 144 Y C 2.521 178.383 175.900 -0.063 0.000 1.154 144 Y CA 1.660 59.766 58.100 0.011 0.000 1.149 144 Y CB -1.305 37.210 38.460 0.091 0.000 0.976 144 Y HN 0.285 nan 8.280 nan 0.000 0.505 145 R N 0.771 121.338 120.500 0.112 0.000 2.132 145 R HA -0.226 4.112 4.340 -0.002 0.000 0.233 145 R C 2.034 178.301 176.300 -0.056 0.000 1.125 145 R CA 2.273 58.375 56.100 0.004 0.000 0.914 145 R CB -0.380 29.893 30.300 -0.044 0.000 0.845 145 R HN 0.415 nan 8.270 nan 0.000 0.431 146 E N -0.388 119.749 120.200 -0.104 0.000 2.005 146 E HA -0.233 4.115 4.350 -0.002 0.000 0.198 146 E C 2.148 178.644 176.600 -0.173 0.000 1.010 146 E CA 1.923 58.204 56.400 -0.197 0.000 0.825 146 E CB -0.615 28.871 29.700 -0.356 0.000 0.769 146 E HN 0.492 nan 8.360 nan 0.000 0.456 147 Y N 0.314 120.580 120.300 -0.057 0.000 2.181 147 Y HA -0.191 4.357 4.550 -0.002 0.000 0.284 147 Y C 2.286 178.127 175.900 -0.098 0.000 1.179 147 Y CA 0.930 58.995 58.100 -0.059 0.000 1.179 147 Y CB -0.010 38.427 38.460 -0.038 0.000 0.973 147 Y HN 0.042 nan 8.280 nan 0.000 0.519 148 L N -2.651 118.556 121.223 -0.026 0.000 2.920 148 L HA 0.327 4.665 4.340 -0.002 0.000 0.257 148 L C 1.681 178.387 176.870 -0.272 0.000 1.150 148 L CA 0.531 55.226 54.840 -0.242 0.000 0.959 148 L CB 0.671 42.380 42.059 -0.584 0.000 1.321 148 L HN 0.304 nan 8.230 nan 0.000 0.555 149 G N -0.118 108.597 108.800 -0.142 0.000 2.205 149 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.261 149 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.261 149 G C 0.236 175.151 174.900 0.026 0.000 0.980 149 G CA 0.176 45.243 45.100 -0.055 0.000 0.632 149 G HN 0.510 nan 8.290 nan 0.000 0.533 150 H N 1.093 120.153 119.070 -0.017 0.000 2.871 150 H HA 0.404 4.959 4.556 -0.002 0.000 0.355 150 H C 1.272 176.552 175.328 -0.081 0.000 1.092 150 H CA 0.171 56.195 56.048 -0.039 0.000 1.420 150 H CB 0.804 30.550 29.762 -0.026 0.000 1.400 150 H HN 0.381 nan 8.280 nan 0.000 0.604 151 S N 1.269 116.973 115.700 0.007 0.000 2.573 151 S HA -0.016 4.452 4.470 -0.002 0.000 0.277 151 S C 0.814 175.343 174.600 -0.118 0.000 1.346 151 S CA -0.074 58.017 58.200 -0.183 0.000 1.034 151 S CB 0.520 63.616 63.200 -0.174 0.000 0.879 151 S HN 0.750 nan 8.310 nan 0.000 0.528 152 S N 2.296 117.834 115.700 -0.269 0.000 2.902 152 S HA 0.363 4.832 4.470 -0.002 0.000 0.250 152 S C -0.763 173.839 174.600 0.003 0.000 1.046 152 S CA -0.646 57.504 58.200 -0.083 0.000 1.069 152 S CB -0.344 62.811 63.200 -0.076 0.000 0.967 152 S HN 0.491 nan 8.310 nan 0.000 0.530 153 F N 2.930 122.896 119.950 0.025 0.000 2.405 153 F HA 0.423 4.948 4.527 -0.002 0.000 0.358 153 F C 1.398 177.203 175.800 0.008 0.000 1.151 153 F CA -2.149 55.858 58.000 0.011 0.000 1.161 153 F CB 0.379 39.388 39.000 0.015 0.000 1.245 153 F HN 0.115 nan 8.300 nan 0.000 0.545 154 L N 2.665 124.003 121.223 0.192 0.000 2.012 154 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 154 L C 0.721 177.643 176.870 0.086 0.000 1.073 154 L CA 1.348 56.248 54.840 0.100 0.000 0.748 154 L CB -0.593 41.496 42.059 0.051 0.000 0.891 154 L HN 0.244 nan 8.230 nan 0.000 0.431 155 L N -0.435 120.828 121.223 0.067 0.000 2.334 155 L HA 0.454 4.793 4.340 -0.002 0.000 0.273 155 L C -2.266 174.578 176.870 -0.043 0.000 1.013 155 L CA -2.297 52.555 54.840 0.019 0.000 0.816 155 L CB 0.987 43.050 42.059 0.007 0.000 1.278 155 L HN -0.125 nan 8.230 nan 0.000 0.431 156 P HA 0.336 nan 4.420 nan 0.000 0.285 156 P C -2.602 174.570 177.300 -0.213 0.000 1.259 156 P CA -1.738 61.294 63.100 -0.114 0.000 0.794 156 P CB 0.154 31.842 31.700 -0.020 0.000 0.940 157 P HA 0.169 nan 4.420 nan 0.000 0.269 157 P C -0.354 176.839 177.300 -0.178 0.000 1.209 157 P CA 0.379 63.295 63.100 -0.307 0.000 0.776 157 P CB 0.421 31.868 31.700 -0.422 0.000 0.876 158 L N 4.158 125.284 121.223 -0.162 0.000 2.783 158 L HA 0.259 4.597 4.340 -0.002 0.000 0.265 158 L C -1.618 175.158 176.870 -0.156 0.000 1.398 158 L CA -1.179 53.599 54.840 -0.103 0.000 0.802 158 L CB 1.310 43.331 42.059 -0.063 0.000 1.126 158 L HN 0.277 nan 8.230 nan 0.000 0.529 159 P HA -0.055 nan 4.420 nan 0.000 0.239 159 P C 0.546 177.731 177.300 -0.191 0.000 1.184 159 P CA 0.847 63.566 63.100 -0.635 0.000 0.760 159 P CB 0.296 31.450 31.700 -0.909 0.000 0.884 160 N N -0.492 118.260 118.700 0.087 0.000 2.353 160 N HA -0.014 4.725 4.740 -0.002 0.000 0.185 160 N C 1.478 177.073 175.510 0.142 0.000 1.098 160 N CA 0.848 54.080 53.050 0.303 0.000 0.872 160 N CB -0.115 38.594 38.487 0.370 0.000 0.970 160 N HN 0.246 nan 8.380 nan 0.000 0.467 161 T N -0.171 114.400 114.554 0.028 0.000 2.720 161 T HA -0.285 4.064 4.350 -0.002 0.000 0.268 161 T C 1.816 176.502 174.700 -0.024 0.000 1.037 161 T CA 1.296 63.397 62.100 0.002 0.000 1.144 161 T CB -0.513 68.322 68.868 -0.055 0.000 0.864 161 T HN 0.321 nan 8.240 nan 0.000 0.444 162 Q N 0.843 120.579 119.800 -0.108 0.000 2.344 162 Q HA -0.174 4.165 4.340 -0.002 0.000 0.212 162 Q C -0.212 175.600 176.000 -0.314 0.000 0.991 162 Q CA 1.137 56.791 55.803 -0.250 0.000 0.897 162 Q CB -0.561 27.968 28.738 -0.348 0.000 0.915 162 Q HN 0.601 nan 8.270 nan 0.000 0.438 163 F N 1.623 121.694 119.950 0.202 0.000 2.359 163 F HA 0.224 4.749 4.527 -0.002 0.000 0.355 163 F C 1.336 177.210 175.800 0.124 0.000 1.132 163 F CA -0.257 57.846 58.000 0.171 0.000 1.246 163 F CB 0.482 39.589 39.000 0.178 0.000 1.569 163 F HN 0.060 nan 8.300 nan 0.000 0.561 164 T N -1.730 112.973 114.554 0.250 0.000 2.904 164 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 164 T C 2.228 177.013 174.700 0.141 0.000 1.059 164 T CA 1.031 63.228 62.100 0.162 0.000 1.137 164 T CB -0.168 68.782 68.868 0.137 0.000 0.879 164 T HN 0.342 nan 8.240 nan 0.000 0.467 165 R N 2.024 122.607 120.500 0.138 0.000 2.174 165 R HA -0.188 4.150 4.340 -0.002 0.000 0.253 165 R C 1.722 178.042 176.300 0.033 0.000 1.165 165 R CA 2.231 58.362 56.100 0.052 0.000 0.984 165 R CB -0.864 29.433 30.300 -0.005 0.000 0.873 165 R HN 0.455 nan 8.270 nan 0.000 0.456 166 D N -0.894 119.547 120.400 0.068 0.000 2.110 166 D HA -0.083 4.555 4.640 -0.002 0.000 0.202 166 D C 1.822 178.154 176.300 0.053 0.000 0.975 166 D CA 2.255 56.276 54.000 0.035 0.000 0.839 166 D CB -0.505 40.364 40.800 0.115 0.000 0.996 166 D HN 0.481 nan 8.370 nan 0.000 0.464 167 T N -0.899 113.696 114.554 0.068 0.000 2.867 167 T HA -0.053 4.296 4.350 -0.002 0.000 0.268 167 T C 1.138 175.842 174.700 0.006 0.000 1.057 167 T CA 0.904 63.027 62.100 0.037 0.000 1.136 167 T CB -0.332 68.546 68.868 0.017 0.000 0.874 167 T HN 0.153 nan 8.240 nan 0.000 0.466 168 T N -0.724 113.840 114.554 0.017 0.000 2.912 168 T HA 0.613 4.961 4.350 -0.002 0.000 0.299 168 T C -0.845 173.847 174.700 -0.013 0.000 1.052 168 T CA -1.017 61.079 62.100 -0.006 0.000 0.996 168 T CB 1.384 70.285 68.868 0.055 0.000 1.070 168 T HN 0.229 nan 8.240 nan 0.000 0.465 169 C N 2.349 121.595 119.300 -0.090 0.000 2.351 169 C HA 0.636 5.094 4.460 -0.002 0.000 0.326 169 C C -0.520 174.324 174.990 -0.243 0.000 1.272 169 C CA -0.929 58.053 59.018 -0.060 0.000 1.650 169 C CB -0.315 27.427 27.740 0.004 0.000 2.257 169 C HN 0.937 nan 8.230 nan 0.000 0.505 170 W N 3.594 124.883 121.300 -0.018 0.000 2.390 170 W HA 0.687 5.345 4.660 -0.003 0.000 0.312 170 W C -0.145 176.334 176.519 -0.067 0.000 1.123 170 W CA -0.577 56.733 57.345 -0.058 0.000 1.202 170 W CB 0.413 29.791 29.460 -0.137 0.000 1.251 170 W HN 0.398 nan 8.180 nan 0.000 0.511 171 I N 4.716 125.408 120.570 0.205 0.000 2.517 171 I HA 0.164 4.332 4.170 -0.002 0.000 0.280 171 I C -1.188 175.053 176.117 0.206 0.000 1.061 171 I CA -1.337 59.957 61.300 -0.010 0.000 1.091 171 I CB 0.484 38.499 38.000 0.025 0.000 1.205 171 I HN 0.499 nan 8.210 nan 0.000 0.459 172 Y N 4.223 124.600 120.300 0.129 0.000 2.987 172 Y HA -0.232 4.316 4.550 -0.002 0.000 0.177 172 Y C 1.552 177.699 175.900 0.412 0.000 1.560 172 Y CA 0.622 58.810 58.100 0.146 0.000 0.893 172 Y CB -1.540 37.100 38.460 0.300 0.000 1.372 172 Y HN 1.048 nan 8.280 nan 0.000 0.397 173 G N -0.621 108.436 108.800 0.429 0.000 2.187 173 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.261 173 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.261 173 G C 0.450 175.634 174.900 0.474 0.000 1.000 173 G CA 0.368 45.752 45.100 0.472 0.000 0.718 173 G HN 1.530 nan 8.290 nan 0.000 0.519 174 G N -2.254 106.846 108.800 0.501 0.000 2.605 174 G HA2 0.797 4.756 3.960 -0.002 0.000 0.296 174 G HA3 0.797 4.756 3.960 -0.002 0.000 0.296 174 G C -1.326 173.389 174.900 -0.308 0.000 1.304 174 G CA -0.075 44.755 45.100 -0.450 0.000 0.941 174 G HN 1.230 nan 8.290 nan 0.000 0.475 175 V N 0.001 119.473 119.914 -0.737 0.000 2.888 175 V HA 0.783 4.901 4.120 -0.002 0.000 0.309 175 V C -0.325 175.543 176.094 -0.376 0.000 1.114 175 V CA -0.358 61.502 62.300 -0.733 0.000 0.940 175 V CB 2.527 33.384 31.823 -1.610 0.000 1.021 175 V HN 1.249 nan 8.190 nan 0.000 0.426 176 T N 4.350 118.797 114.554 -0.179 0.000 2.767 176 T HA 0.678 5.027 4.350 -0.002 0.000 0.284 176 T C -0.546 174.114 174.700 -0.065 0.000 0.973 176 T CA -0.557 61.533 62.100 -0.016 0.000 0.996 176 T CB 0.969 69.922 68.868 0.141 0.000 0.927 176 T HN 0.591 nan 8.240 nan 0.000 0.456 177 L N 3.270 124.453 121.223 -0.066 0.000 2.288 177 L HA 0.423 4.761 4.340 -0.002 0.000 0.283 177 L C 0.075 176.882 176.870 -0.104 0.000 1.072 177 L CA -1.056 53.738 54.840 -0.076 0.000 0.862 177 L CB -0.427 41.592 42.059 -0.067 0.000 1.245 177 L HN 0.544 nan 8.230 nan 0.000 0.432 178 N N 3.902 122.568 118.700 -0.056 0.000 2.530 178 N HA 0.251 4.989 4.740 -0.002 0.000 0.273 178 N C -2.442 173.007 175.510 -0.101 0.000 1.173 178 N CA -1.510 51.521 53.050 -0.032 0.000 0.967 178 N CB 0.555 39.064 38.487 0.037 0.000 1.109 178 N HN 0.289 nan 8.380 nan 0.000 0.453 179 P HA 0.185 nan 4.420 nan 0.000 0.280 179 P C -0.003 177.294 177.300 -0.006 0.000 1.386 179 P CA -0.303 62.692 63.100 -0.175 0.000 0.899 179 P CB 0.387 31.903 31.700 -0.306 0.000 1.098 180 M N 3.131 122.745 119.600 0.025 0.000 2.232 180 M HA 0.036 4.515 4.480 -0.002 0.000 0.321 180 M C 1.350 177.723 176.300 0.121 0.000 1.101 180 M CA -0.074 55.290 55.300 0.107 0.000 1.181 180 M CB -0.300 32.377 32.600 0.128 0.000 1.432 180 M HN 0.332 nan 8.290 nan 0.000 0.457 181 Y N 1.561 121.867 120.300 0.009 0.000 2.113 181 Y HA -0.096 4.452 4.550 -0.002 0.000 0.269 181 Y C 0.079 175.883 175.900 -0.160 0.000 1.098 181 Y CA 1.165 59.176 58.100 -0.149 0.000 1.083 181 Y CB -0.401 37.881 38.460 -0.296 0.000 0.997 181 Y HN 0.581 nan 8.280 nan 0.000 0.476 182 W N 2.447 123.744 121.300 -0.006 0.000 2.264 182 W HA 0.152 4.810 4.660 -0.002 0.000 0.331 182 W C -1.346 175.139 176.519 -0.057 0.000 1.364 182 W CA -1.402 55.889 57.345 -0.089 0.000 1.253 182 W CB -0.345 29.142 29.460 0.045 0.000 1.215 182 W HN 0.166 nan 8.180 nan 0.000 0.561 183 P HA -0.268 nan 4.420 nan 0.000 0.217 183 P C 1.116 178.493 177.300 0.129 0.000 1.148 183 P CA 2.177 65.332 63.100 0.092 0.000 0.834 183 P CB 0.026 31.772 31.700 0.077 0.000 0.783 184 A N -1.183 121.755 122.820 0.195 0.000 2.268 184 A HA 0.050 4.369 4.320 -0.002 0.000 0.221 184 A C 1.614 179.279 177.584 0.135 0.000 1.287 184 A CA 0.575 52.696 52.037 0.141 0.000 0.902 184 A CB -0.864 18.203 19.000 0.111 0.000 0.877 184 A HN 0.102 nan 8.150 nan 0.000 0.487 185 R N -2.095 118.490 120.500 0.141 0.000 2.366 185 R HA 0.082 4.421 4.340 -0.002 0.000 0.223 185 R C 1.190 177.549 176.300 0.097 0.000 0.861 185 R CA -0.223 55.959 56.100 0.138 0.000 1.226 185 R CB 0.049 30.478 30.300 0.215 0.000 1.693 185 R HN 0.379 nan 8.270 nan 0.000 0.451 186 R N 1.009 121.554 120.500 0.076 0.000 2.241 186 R HA -0.041 4.298 4.340 -0.002 0.000 0.224 186 R C 1.214 177.524 176.300 0.016 0.000 1.101 186 R CA 0.737 56.859 56.100 0.036 0.000 0.995 186 R CB 0.097 30.409 30.300 0.020 0.000 0.870 186 R HN 0.157 nan 8.270 nan 0.000 0.463 187 Q N 0.812 120.625 119.800 0.021 0.000 2.437 187 Q HA -0.121 4.218 4.340 -0.002 0.000 0.210 187 Q C 1.274 177.270 176.000 -0.005 0.000 0.972 187 Q CA 1.175 56.979 55.803 0.002 0.000 0.903 187 Q CB 0.191 28.930 28.738 0.002 0.000 0.967 187 Q HN 0.577 nan 8.270 nan 0.000 0.486 188 E N -0.362 119.840 120.200 0.003 0.000 2.045 188 E HA -0.056 4.292 4.350 -0.002 0.000 0.190 188 E C 1.905 178.487 176.600 -0.031 0.000 0.968 188 E CA 1.165 57.557 56.400 -0.012 0.000 0.813 188 E CB -0.271 29.434 29.700 0.008 0.000 0.780 188 E HN 0.188 nan 8.360 nan 0.000 0.455 189 T N 2.816 117.354 114.554 -0.026 0.000 2.684 189 T HA -0.311 4.038 4.350 -0.002 0.000 0.259 189 T C 1.754 176.435 174.700 -0.032 0.000 1.086 189 T CA 1.821 63.893 62.100 -0.046 0.000 1.155 189 T CB -0.656 68.185 68.868 -0.044 0.000 0.848 189 T HN 0.011 nan 8.240 nan 0.000 0.464 190 L N 1.322 122.540 121.223 -0.008 0.000 1.963 190 L HA -0.113 4.225 4.340 -0.002 0.000 0.220 190 L C 2.407 179.319 176.870 0.070 0.000 1.076 190 L CA 1.724 56.584 54.840 0.033 0.000 0.772 190 L CB -1.239 40.806 42.059 -0.022 0.000 0.892 190 L HN 0.386 nan 8.230 nan 0.000 0.435 191 L N -1.500 119.730 121.223 0.012 0.000 1.989 191 L HA -0.258 4.081 4.340 -0.002 0.000 0.211 191 L C 2.327 179.155 176.870 -0.071 0.000 1.071 191 L CA 2.025 56.866 54.840 0.003 0.000 0.749 191 L CB -1.502 40.536 42.059 -0.035 0.000 0.890 191 L HN 0.312 nan 8.230 nan 0.000 0.431 192 T N -1.049 113.400 114.554 -0.176 0.000 2.708 192 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 192 T C 1.928 176.314 174.700 -0.523 0.000 1.037 192 T CA 1.864 63.712 62.100 -0.420 0.000 1.146 192 T CB -0.400 68.182 68.868 -0.477 0.000 0.865 192 T HN 0.344 nan 8.240 nan 0.000 0.435 193 T N 2.242 116.634 114.554 -0.271 0.000 2.592 193 T HA -0.236 4.112 4.350 -0.002 0.000 0.267 193 T C 2.335 176.977 174.700 -0.097 0.000 1.060 193 T CA 1.660 63.678 62.100 -0.136 0.000 1.167 193 T CB -0.768 68.147 68.868 0.079 0.000 0.863 193 T HN 0.481 nan 8.240 nan 0.000 0.431 194 A N 0.675 123.540 122.820 0.075 0.000 1.883 194 A HA -0.083 4.235 4.320 -0.002 0.000 0.217 194 A C 2.308 179.942 177.584 0.083 0.000 1.186 194 A CA 1.581 53.692 52.037 0.124 0.000 0.624 194 A CB -0.884 18.389 19.000 0.455 0.000 0.822 194 A HN 0.535 nan 8.150 nan 0.000 0.444 195 I N -1.465 119.089 120.570 -0.025 0.000 2.069 195 I HA -0.322 3.847 4.170 -0.002 0.000 0.237 195 I C 2.286 178.364 176.117 -0.065 0.000 1.053 195 I CA 1.630 62.914 61.300 -0.027 0.000 1.311 195 I CB -0.542 37.357 38.000 -0.168 0.000 1.030 195 I HN 0.409 nan 8.210 nan 0.000 0.398 196 Y N 0.765 120.788 120.300 -0.461 0.000 2.348 196 Y HA -0.282 4.266 4.550 -0.002 0.000 0.285 196 Y C 2.412 178.270 175.900 -0.071 0.000 1.173 196 Y CA 1.212 59.047 58.100 -0.442 0.000 1.263 196 Y CB -0.973 37.325 38.460 -0.270 0.000 0.974 196 Y HN 0.303 nan 8.280 nan 0.000 0.547 197 K N -1.614 118.759 120.400 -0.045 0.000 2.334 197 K HA 0.040 4.359 4.320 -0.002 0.000 0.195 197 K C 0.889 177.109 176.600 -0.634 0.000 1.045 197 K CA 0.489 56.541 56.287 -0.391 0.000 1.004 197 K CB 0.091 32.149 32.500 -0.738 0.000 0.837 197 K HN 0.165 nan 8.250 nan 0.000 0.510 198 F N -0.716 119.216 119.950 -0.030 0.000 2.711 198 F HA 0.175 4.700 4.527 -0.002 0.000 0.296 198 F C 0.834 176.708 175.800 0.123 0.000 1.096 198 F CA -0.523 57.475 58.000 -0.004 0.000 1.280 198 F CB 0.062 39.022 39.000 -0.067 0.000 1.060 198 F HN -0.004 nan 8.300 nan 0.000 0.608 199 H N 3.821 123.042 119.070 0.250 0.000 2.848 199 H HA 0.112 4.666 4.556 -0.002 0.000 0.317 199 H C -1.946 173.540 175.328 0.264 0.000 1.046 199 H CA -2.212 53.992 56.048 0.260 0.000 1.470 199 H CB 1.359 31.309 29.762 0.312 0.000 1.483 199 H HN -0.086 nan 8.280 nan 0.000 0.548 200 P HA -0.155 nan 4.420 nan 0.000 0.218 200 P C 1.082 178.594 177.300 0.352 0.000 1.146 200 P CA 1.268 64.571 63.100 0.338 0.000 0.820 200 P CB 0.303 32.101 31.700 0.164 0.000 0.778 201 E N -2.685 117.814 120.200 0.499 0.000 2.418 201 E HA -0.074 4.275 4.350 -0.002 0.000 0.197 201 E C 1.001 177.404 176.600 -0.328 0.000 1.026 201 E CA 0.808 57.148 56.400 -0.101 0.000 0.862 201 E CB -0.093 29.323 29.700 -0.473 0.000 0.799 201 E HN 0.347 nan 8.360 nan 0.000 0.518 202 F N -0.588 119.410 119.950 0.079 0.000 2.362 202 F HA 0.237 4.763 4.527 -0.003 0.000 0.264 202 F C 2.158 178.075 175.800 0.196 0.000 0.905 202 F CA 0.277 58.355 58.000 0.131 0.000 1.142 202 F CB -0.746 38.355 39.000 0.169 0.000 1.250 202 F HN -0.166 nan 8.300 nan 0.000 0.771 203 A N 0.381 123.420 122.820 0.365 0.000 2.171 203 A HA -0.264 4.054 4.320 -0.002 0.000 0.223 203 A C 1.638 179.278 177.584 0.093 0.000 1.166 203 A CA 2.406 54.532 52.037 0.147 0.000 0.668 203 A CB -0.773 18.267 19.000 0.067 0.000 0.807 203 A HN 0.473 nan 8.150 nan 0.000 0.475 204 N N -1.282 117.492 118.700 0.123 0.000 2.407 204 N HA 0.267 5.006 4.740 -0.002 0.000 0.182 204 N C 0.803 176.347 175.510 0.057 0.000 1.079 204 N CA 0.772 53.860 53.050 0.064 0.000 0.882 204 N CB -0.154 38.365 38.487 0.054 0.000 1.106 204 N HN 0.471 nan 8.380 nan 0.000 0.461 205 A N 0.778 123.659 122.820 0.102 0.000 2.267 205 A HA 0.290 4.608 4.320 -0.002 0.000 0.271 205 A C 0.258 177.944 177.584 0.171 0.000 1.131 205 A CA -0.123 51.978 52.037 0.106 0.000 0.818 205 A CB 0.466 19.495 19.000 0.049 0.000 1.118 205 A HN 0.049 nan 8.150 nan 0.000 0.501 206 E N -0.671 119.636 120.200 0.178 0.000 2.214 206 E HA 0.637 4.986 4.350 -0.002 0.000 0.274 206 E C -1.275 175.540 176.600 0.357 0.000 0.977 206 E CA -0.013 56.470 56.400 0.139 0.000 0.827 206 E CB 1.711 31.456 29.700 0.076 0.000 1.130 206 E HN 0.688 nan 8.360 nan 0.000 0.394 207 F N -1.289 118.666 119.950 0.009 0.000 2.845 207 F HA 0.249 4.774 4.527 -0.003 0.000 0.330 207 F C -1.114 174.583 175.800 -0.171 0.000 1.130 207 F CA -1.034 56.963 58.000 -0.004 0.000 0.914 207 F CB 0.333 39.427 39.000 0.158 0.000 1.331 207 F HN 0.300 nan 8.300 nan 0.000 0.463 208 E N 1.288 121.300 120.200 -0.314 0.000 2.302 208 E HA 0.702 5.050 4.350 -0.002 0.000 0.255 208 E C -0.797 175.381 176.600 -0.704 0.000 1.099 208 E CA -0.888 55.123 56.400 -0.648 0.000 0.929 208 E CB 1.150 30.301 29.700 -0.914 0.000 1.203 208 E HN 0.619 nan 8.360 nan 0.000 0.459 209 I N 2.637 122.860 120.570 -0.579 0.000 2.833 209 I HA 0.095 4.264 4.170 -0.002 0.000 0.286 209 I C -0.123 175.890 176.117 -0.172 0.000 1.287 209 I CA -0.271 60.806 61.300 -0.372 0.000 1.046 209 I CB -0.125 37.751 38.000 -0.206 0.000 1.612 209 I HN 0.750 nan 8.210 nan 0.000 0.585 210 W N 2.203 123.537 121.300 0.057 0.000 2.302 210 W HA -0.233 4.426 4.660 -0.001 0.000 0.320 210 W C 0.749 177.367 176.519 0.165 0.000 1.241 210 W CA 0.838 58.233 57.345 0.085 0.000 1.264 210 W CB -0.254 29.246 29.460 0.067 0.000 1.154 210 W HN 0.312 nan 8.180 nan 0.000 0.483 211 Y N -0.049 120.366 120.300 0.191 0.000 2.421 211 Y HA 0.581 5.130 4.550 -0.002 0.000 0.339 211 Y C 0.162 176.100 175.900 0.063 0.000 0.996 211 Y CA -1.087 57.086 58.100 0.122 0.000 1.046 211 Y CB 1.666 40.192 38.460 0.110 0.000 1.226 211 Y HN 0.065 nan 8.280 nan 0.000 0.445 212 G N 4.495 113.074 108.800 -0.368 0.000 2.306 212 G HA2 0.369 4.327 3.960 -0.002 0.000 0.340 212 G HA3 0.369 4.327 3.960 -0.002 0.000 0.340 212 G C -2.432 172.386 174.900 -0.138 0.000 1.630 212 G CA -0.839 44.070 45.100 -0.317 0.000 0.937 212 G HN 0.638 nan 8.290 nan 0.000 0.693 213 D N 2.699 123.056 120.400 -0.073 0.000 2.369 213 D HA 0.332 4.971 4.640 -0.002 0.000 0.212 213 D C -1.834 174.512 176.300 0.077 0.000 1.326 213 D CA -1.043 52.987 54.000 0.050 0.000 0.933 213 D CB 2.450 43.301 40.800 0.086 0.000 1.516 213 D HN 0.034 nan 8.370 nan 0.000 0.557 214 P HA -0.159 nan 4.420 nan 0.000 0.218 214 P C 0.826 178.153 177.300 0.045 0.000 1.150 214 P CA 1.080 64.199 63.100 0.032 0.000 0.841 214 P CB 0.480 32.219 31.700 0.065 0.000 0.784 215 D N -0.856 119.586 120.400 0.071 0.000 2.097 215 D HA -0.073 4.565 4.640 -0.002 0.000 0.197 215 D C 0.990 177.320 176.300 0.050 0.000 0.984 215 D CA 0.978 55.006 54.000 0.046 0.000 0.826 215 D CB -0.363 40.473 40.800 0.059 0.000 0.973 215 D HN 0.202 nan 8.370 nan 0.000 0.460 216 K N 1.121 121.571 120.400 0.082 0.000 2.355 216 K HA 0.019 4.338 4.320 -0.002 0.000 0.270 216 K C -0.427 176.228 176.600 0.092 0.000 1.003 216 K CA -0.234 56.054 56.287 0.002 0.000 0.957 216 K CB 0.713 33.091 32.500 -0.203 0.000 0.939 216 K HN -0.131 nan 8.250 nan 0.000 0.482 217 D N 1.302 121.704 120.400 0.004 0.000 2.280 217 D HA 0.045 4.683 4.640 -0.002 0.000 0.243 217 D C -0.106 176.200 176.300 0.011 0.000 1.129 217 D CA -0.083 53.952 54.000 0.058 0.000 0.848 217 D CB 0.574 41.384 40.800 0.017 0.000 1.107 217 D HN 0.488 nan 8.370 nan 0.000 0.471 218 H N 3.745 122.812 119.070 -0.004 0.000 2.524 218 H HA 0.222 4.776 4.556 -0.003 0.000 0.299 218 H C 1.554 176.900 175.328 0.030 0.000 1.074 218 H CA -0.119 55.940 56.048 0.019 0.000 1.115 218 H CB 0.271 30.049 29.762 0.026 0.000 1.522 218 H HN 0.693 nan 8.280 nan 0.000 0.543 219 G N 1.224 110.074 108.800 0.083 0.000 2.648 219 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.357 219 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.357 219 G C 1.317 176.254 174.900 0.062 0.000 1.342 219 G CA 0.924 46.053 45.100 0.048 0.000 0.978 219 G HN 0.418 nan 8.290 nan 0.000 0.532 220 S N 0.355 116.086 115.700 0.051 0.000 2.522 220 S HA 0.160 4.629 4.470 -0.002 0.000 0.227 220 S C 1.543 176.193 174.600 0.083 0.000 0.986 220 S CA 0.945 59.176 58.200 0.053 0.000 0.929 220 S CB -0.015 63.203 63.200 0.030 0.000 0.769 220 S HN 0.672 nan 8.310 nan 0.000 0.529 221 S N 3.547 119.318 115.700 0.118 0.000 3.007 221 S HA 0.057 4.526 4.470 -0.002 0.000 0.312 221 S C 0.477 175.195 174.600 0.196 0.000 1.068 221 S CA 0.000 58.307 58.200 0.177 0.000 1.597 221 S CB -0.753 62.633 63.200 0.310 0.000 1.495 221 S HN 0.596 nan 8.310 nan 0.000 0.612 222 T N 1.707 116.345 114.554 0.139 0.000 2.792 222 T HA 0.663 5.011 4.350 -0.002 0.000 0.280 222 T C -0.576 174.193 174.700 0.115 0.000 0.990 222 T CA -0.891 61.294 62.100 0.142 0.000 0.960 222 T CB 1.107 70.096 68.868 0.201 0.000 0.939 222 T HN 0.324 nan 8.240 nan 0.000 0.439 223 L N 2.333 123.631 121.223 0.125 0.000 2.431 223 L HA 0.666 5.004 4.340 -0.002 0.000 0.266 223 L C -1.023 175.909 176.870 0.104 0.000 0.978 223 L CA -0.560 54.343 54.840 0.105 0.000 0.822 223 L CB 2.197 44.338 42.059 0.136 0.000 1.310 223 L HN 0.917 nan 8.230 nan 0.000 0.409 224 E N 1.401 121.658 120.200 0.096 0.000 2.256 224 E HA 0.416 4.764 4.350 -0.002 0.000 0.267 224 E C 0.586 177.204 176.600 0.029 0.000 0.892 224 E CA -0.167 56.287 56.400 0.091 0.000 0.775 224 E CB 2.173 31.981 29.700 0.179 0.000 1.207 224 E HN 0.835 nan 8.360 nan 0.000 0.420 225 G N 1.757 110.554 108.800 -0.005 0.000 2.440 225 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.218 225 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.218 225 G C 1.239 176.101 174.900 -0.062 0.000 1.154 225 G CA 0.775 45.864 45.100 -0.017 0.000 0.767 225 G HN 0.661 nan 8.290 nan 0.000 0.552 226 G N -0.098 108.546 108.800 -0.260 0.000 2.564 226 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.216 226 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.216 226 G C 1.030 175.900 174.900 -0.050 0.000 1.124 226 G CA 0.941 45.836 45.100 -0.342 0.000 0.764 226 G HN 0.342 nan 8.290 nan 0.000 0.550 227 D N -0.447 119.966 120.400 0.022 0.000 2.388 227 D HA 0.248 4.887 4.640 -0.002 0.000 0.221 227 D C -0.169 176.191 176.300 0.099 0.000 1.133 227 D CA 0.118 54.184 54.000 0.109 0.000 0.831 227 D CB 1.089 41.958 40.800 0.115 0.000 0.962 227 D HN 0.042 nan 8.370 nan 0.000 0.502 228 V N 1.310 121.289 119.914 0.108 0.000 2.612 228 V HA 0.416 4.535 4.120 -0.002 0.000 0.301 228 V C -0.482 175.692 176.094 0.133 0.000 1.059 228 V CA -0.496 61.865 62.300 0.101 0.000 0.886 228 V CB 2.203 34.063 31.823 0.061 0.000 1.007 228 V HN -0.072 nan 8.190 nan 0.000 0.426 229 M N 7.462 127.149 119.600 0.144 0.000 2.106 229 M HA 0.401 4.880 4.480 -0.002 0.000 0.288 229 M C -2.905 173.432 176.300 0.061 0.000 0.941 229 M CA -1.418 53.977 55.300 0.159 0.000 0.934 229 M CB 3.195 35.975 32.600 0.300 0.000 1.551 229 M HN 0.309 nan 8.290 nan 0.000 0.437 230 P HA 0.196 nan 4.420 nan 0.000 0.262 230 P C 0.301 177.537 177.300 -0.106 0.000 1.620 230 P CA -0.189 62.770 63.100 -0.234 0.000 1.089 230 P CB -0.321 31.022 31.700 -0.596 0.000 1.601 231 I N 0.244 120.823 120.570 0.014 0.000 2.876 231 I HA 0.258 4.427 4.170 -0.002 0.000 0.264 231 I C 1.051 177.181 176.117 0.023 0.000 1.204 231 I CA 0.592 61.851 61.300 -0.068 0.000 1.485 231 I CB -0.262 37.667 38.000 -0.118 0.000 1.103 231 I HN 0.338 nan 8.210 nan 0.000 0.446 232 G N 1.967 110.896 108.800 0.216 0.000 2.401 232 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.068 232 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.068 232 G C -1.200 173.826 174.900 0.210 0.000 0.911 232 G CA -0.128 45.108 45.100 0.226 0.000 1.242 232 G HN 0.332 nan 8.290 nan 0.000 0.504 233 N N 1.956 120.703 118.700 0.078 0.000 2.549 233 N HA 0.428 5.166 4.740 -0.002 0.000 0.267 233 N C 1.053 176.551 175.510 -0.019 0.000 1.182 233 N CA 0.583 53.623 53.050 -0.015 0.000 1.019 233 N CB 0.282 38.761 38.487 -0.012 0.000 1.380 233 N HN 1.931 nan 8.380 nan 0.000 0.505 234 G N 0.093 108.821 108.800 -0.119 0.000 2.258 234 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.274 234 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.274 234 G C -0.385 174.581 174.900 0.110 0.000 1.021 234 G CA 0.496 45.560 45.100 -0.060 0.000 0.798 234 G HN 0.530 nan 8.290 nan 0.000 0.507 235 V N 0.059 120.086 119.914 0.189 0.000 2.398 235 V HA 0.591 4.710 4.120 -0.002 0.000 0.286 235 V C 0.239 176.482 176.094 0.247 0.000 1.026 235 V CA -0.740 61.672 62.300 0.187 0.000 0.868 235 V CB 1.993 33.899 31.823 0.137 0.000 0.982 235 V HN 0.182 nan 8.190 nan 0.000 0.443 236 V N 6.637 126.677 119.914 0.211 0.000 2.407 236 V HA 0.437 4.555 4.120 -0.002 0.000 0.291 236 V C -0.079 176.105 176.094 0.150 0.000 1.018 236 V CA -0.538 61.859 62.300 0.162 0.000 0.842 236 V CB 1.733 33.630 31.823 0.123 0.000 0.996 236 V HN 0.621 nan 8.190 nan 0.000 0.426 237 L N 6.195 127.517 121.223 0.164 0.000 2.349 237 L HA 0.587 4.926 4.340 -0.002 0.000 0.275 237 L C -0.509 176.446 176.870 0.142 0.000 1.115 237 L CA -0.155 54.800 54.840 0.192 0.000 0.820 237 L CB 0.934 43.156 42.059 0.272 0.000 1.135 237 L HN 0.494 nan 8.230 nan 0.000 0.445 238 I N 2.069 122.704 120.570 0.108 0.000 2.560 238 I HA 0.221 4.390 4.170 -0.002 0.000 0.283 238 I C 0.321 176.446 176.117 0.013 0.000 1.115 238 I CA -0.316 61.018 61.300 0.056 0.000 1.066 238 I CB 1.962 39.975 38.000 0.022 0.000 1.221 238 I HN 0.651 nan 8.210 nan 0.000 0.450 239 G N 7.057 115.859 108.800 0.003 0.000 2.364 239 G HA2 0.419 4.377 3.960 -0.002 0.000 0.267 239 G HA3 0.419 4.377 3.960 -0.002 0.000 0.267 239 G C -0.340 174.529 174.900 -0.052 0.000 1.233 239 G CA -0.368 44.701 45.100 -0.052 0.000 0.885 239 G HN 0.596 nan 8.290 nan 0.000 0.490 240 M N 4.267 123.816 119.600 -0.085 0.000 2.101 240 M HA 0.622 5.100 4.480 -0.002 0.000 0.340 240 M C 0.208 176.446 176.300 -0.104 0.000 1.057 240 M CA -0.339 54.898 55.300 -0.105 0.000 0.984 240 M CB 1.403 33.909 32.600 -0.157 0.000 1.560 240 M HN 0.588 nan 8.290 nan 0.000 0.435 241 G N 3.249 111.982 108.800 -0.110 0.000 3.409 241 G HA2 0.132 4.091 3.960 -0.002 0.000 0.168 241 G HA3 0.132 4.091 3.960 -0.002 0.000 0.168 241 G C -0.018 174.790 174.900 -0.154 0.000 1.403 241 G CA 0.043 45.076 45.100 -0.112 0.000 1.195 241 G HN 0.572 nan 8.290 nan 0.000 0.751 242 E N -0.825 119.249 120.200 -0.211 0.000 2.514 242 E HA 0.358 4.706 4.350 -0.002 0.000 0.215 242 E C 2.092 178.304 176.600 -0.647 0.000 0.946 242 E CA 0.140 56.330 56.400 -0.350 0.000 1.038 242 E CB 0.620 30.165 29.700 -0.259 0.000 1.069 242 E HN 0.304 nan 8.360 nan 0.000 0.503 243 R N -1.000 119.250 120.500 -0.417 0.000 2.191 243 R HA 0.364 4.703 4.340 -0.002 0.000 0.196 243 R C -0.052 176.139 176.300 -0.181 0.000 0.991 243 R CA 0.349 56.214 56.100 -0.392 0.000 1.075 243 R CB 0.598 30.801 30.300 -0.162 0.000 1.040 243 R HN -0.130 nan 8.270 nan 0.000 0.526 244 S N 0.559 116.199 115.700 -0.101 0.000 2.437 244 S HA 0.231 4.700 4.470 -0.002 0.000 0.305 244 S C -0.608 173.945 174.600 -0.078 0.000 1.109 244 S CA -0.615 57.558 58.200 -0.044 0.000 1.099 244 S CB 1.825 65.020 63.200 -0.008 0.000 1.004 244 S HN 0.268 nan 8.310 nan 0.000 0.475 245 S N 2.987 118.656 115.700 -0.051 0.000 2.451 245 S HA 0.323 4.791 4.470 -0.002 0.000 0.301 245 S C 1.187 175.736 174.600 -0.084 0.000 1.116 245 S CA -0.891 57.272 58.200 -0.060 0.000 1.093 245 S CB 1.047 64.240 63.200 -0.011 0.000 1.017 245 S HN 0.834 nan 8.310 nan 0.000 0.482 246 R N 2.881 123.312 120.500 -0.114 0.000 2.140 246 R HA -0.281 4.057 4.340 -0.002 0.000 0.250 246 R C 1.550 177.773 176.300 -0.128 0.000 1.150 246 R CA 2.357 58.370 56.100 -0.144 0.000 0.966 246 R CB -0.861 29.338 30.300 -0.168 0.000 0.869 246 R HN 0.709 nan 8.270 nan 0.000 0.445 247 Q N 0.534 120.283 119.800 -0.085 0.000 2.096 247 Q HA -0.179 4.159 4.340 -0.002 0.000 0.208 247 Q C 2.196 178.150 176.000 -0.077 0.000 0.993 247 Q CA 2.809 58.577 55.803 -0.059 0.000 0.862 247 Q CB -0.305 28.428 28.738 -0.008 0.000 0.915 247 Q HN 0.605 nan 8.270 nan 0.000 0.416 248 A N 0.123 122.892 122.820 -0.086 0.000 1.831 248 A HA -0.106 4.212 4.320 -0.002 0.000 0.213 248 A C 2.009 179.385 177.584 -0.347 0.000 1.223 248 A CA 1.022 52.902 52.037 -0.260 0.000 0.604 248 A CB -0.873 18.043 19.000 -0.141 0.000 0.878 248 A HN 0.343 nan 8.150 nan 0.000 0.450 249 I N -0.179 120.252 120.570 -0.233 0.000 2.317 249 I HA -0.446 3.723 4.170 -0.002 0.000 0.244 249 I C 2.453 178.426 176.117 -0.240 0.000 0.986 249 I CA 1.726 62.901 61.300 -0.210 0.000 1.286 249 I CB -0.573 37.332 38.000 -0.159 0.000 0.983 249 I HN 0.492 nan 8.210 nan 0.000 0.422 250 G N -0.957 107.708 108.800 -0.225 0.000 2.404 250 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.215 250 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.215 250 G C 1.439 176.203 174.900 -0.227 0.000 1.174 250 G CA 0.520 45.495 45.100 -0.208 0.000 0.780 250 G HN 0.443 nan 8.290 nan 0.000 0.537 251 Q N -0.151 119.493 119.800 -0.259 0.000 2.096 251 Q HA -0.091 4.247 4.340 -0.002 0.000 0.204 251 Q C 2.798 178.614 176.000 -0.308 0.000 0.982 251 Q CA 1.573 57.231 55.803 -0.242 0.000 0.850 251 Q CB -0.241 28.364 28.738 -0.221 0.000 0.901 251 Q HN 0.393 nan 8.270 nan 0.000 0.422 252 V N 0.574 120.207 119.914 -0.468 0.000 2.594 252 V HA -0.246 3.872 4.120 -0.002 0.000 0.253 252 V C 2.025 177.917 176.094 -0.335 0.000 1.069 252 V CA 1.617 63.710 62.300 -0.344 0.000 1.082 252 V CB -0.967 30.666 31.823 -0.317 0.000 0.680 252 V HN 0.376 nan 8.190 nan 0.000 0.469 253 A N -0.561 122.009 122.820 -0.417 0.000 1.843 253 A HA -0.188 4.130 4.320 -0.002 0.000 0.213 253 A C 2.223 179.276 177.584 -0.884 0.000 1.202 253 A CA 1.325 52.912 52.037 -0.749 0.000 0.607 253 A CB -0.580 18.080 19.000 -0.566 0.000 0.847 253 A HN 0.465 nan 8.150 nan 0.000 0.445 254 Q N 0.042 119.583 119.800 -0.433 0.000 2.443 254 Q HA -0.160 4.179 4.340 -0.002 0.000 0.213 254 Q C 1.991 177.910 176.000 -0.134 0.000 0.982 254 Q CA 1.562 57.252 55.803 -0.188 0.000 0.894 254 Q CB -0.092 28.626 28.738 -0.032 0.000 0.947 254 Q HN 0.681 nan 8.270 nan 0.000 0.480 255 S N -0.788 114.808 115.700 -0.174 0.000 2.404 255 S HA 0.020 4.489 4.470 -0.002 0.000 0.223 255 S C 1.856 176.363 174.600 -0.155 0.000 1.040 255 S CA -0.061 58.113 58.200 -0.043 0.000 0.957 255 S CB -0.055 63.207 63.200 0.103 0.000 0.826 255 S HN 0.461 nan 8.310 nan 0.000 0.491 256 L N 0.402 121.376 121.223 -0.415 0.000 1.989 256 L HA -0.076 4.262 4.340 -0.002 0.000 0.211 256 L C 2.405 179.105 176.870 -0.284 0.000 1.071 256 L CA 1.655 56.143 54.840 -0.587 0.000 0.749 256 L CB -0.681 40.988 42.059 -0.650 0.000 0.890 256 L HN 0.332 nan 8.230 nan 0.000 0.431 257 F N 0.216 120.093 119.950 -0.122 0.000 2.031 257 F HA -0.176 4.350 4.527 -0.001 0.000 0.295 257 F C 2.719 178.493 175.800 -0.042 0.000 1.133 257 F CA 0.851 58.809 58.000 -0.071 0.000 1.188 257 F CB -1.703 37.278 39.000 -0.031 0.000 0.974 257 F HN 0.023 nan 8.300 nan 0.000 0.473 258 A N -0.728 122.198 122.820 0.177 0.000 2.148 258 A HA -0.261 4.057 4.320 -0.002 0.000 0.222 258 A C 1.983 179.624 177.584 0.094 0.000 1.161 258 A CA 2.025 54.133 52.037 0.118 0.000 0.662 258 A CB -0.940 18.120 19.000 0.100 0.000 0.799 258 A HN 0.387 nan 8.150 nan 0.000 0.466 259 K N -1.927 118.516 120.400 0.072 0.000 2.399 259 K HA 0.342 4.660 4.320 -0.002 0.000 0.204 259 K C 1.045 177.687 176.600 0.071 0.000 1.023 259 K CA 0.732 57.079 56.287 0.101 0.000 1.127 259 K CB -0.135 32.482 32.500 0.196 0.000 0.856 259 K HN 0.574 nan 8.250 nan 0.000 0.514 260 G N 0.145 108.974 108.800 0.048 0.000 2.284 260 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.261 260 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.261 260 G C 1.145 176.038 174.900 -0.011 0.000 0.997 260 G CA 0.580 45.700 45.100 0.033 0.000 0.621 260 G HN 0.432 nan 8.290 nan 0.000 0.534 261 A N -0.138 122.624 122.820 -0.096 0.000 1.892 261 A HA 0.482 4.800 4.320 -0.002 0.000 0.218 261 A C 1.591 179.096 177.584 -0.131 0.000 1.188 261 A CA 2.752 54.670 52.037 -0.199 0.000 0.631 261 A CB -0.327 18.206 19.000 -0.778 0.000 0.822 261 A HN 2.420 nan 8.150 nan 0.000 0.447 262 A N -1.764 121.036 122.820 -0.032 0.000 2.606 262 A HA 0.600 4.919 4.320 -0.002 0.000 0.293 262 A C 0.006 177.702 177.584 0.187 0.000 1.082 262 A CA 0.045 52.116 52.037 0.057 0.000 0.685 262 A CB 0.606 19.704 19.000 0.164 0.000 1.284 262 A HN 0.273 nan 8.150 nan 0.000 0.408 263 E N 0.149 120.392 120.200 0.071 0.000 2.489 263 E HA 0.257 4.606 4.350 -0.002 0.000 0.204 263 E C 0.390 176.918 176.600 -0.119 0.000 1.006 263 E CA 0.037 56.399 56.400 -0.064 0.000 0.936 263 E CB 0.710 30.365 29.700 -0.074 0.000 1.002 263 E HN 0.509 nan 8.360 nan 0.000 0.488 264 R N 0.627 121.180 120.500 0.089 0.000 2.633 264 R HA 0.267 4.606 4.340 -0.002 0.000 0.255 264 R C -2.097 174.365 176.300 0.269 0.000 1.106 264 R CA -0.427 55.742 56.100 0.115 0.000 0.959 264 R CB 1.843 32.162 30.300 0.032 0.000 1.259 264 R HN -0.056 nan 8.270 nan 0.000 0.453 265 V N 5.843 125.957 119.914 0.332 0.000 2.394 265 V HA 0.416 4.534 4.120 -0.002 0.000 0.282 265 V C 0.266 176.469 176.094 0.182 0.000 1.031 265 V CA -0.573 61.863 62.300 0.226 0.000 0.881 265 V CB 1.521 33.453 31.823 0.181 0.000 0.982 265 V HN 0.583 nan 8.190 nan 0.000 0.451 266 I N 5.377 126.048 120.570 0.170 0.000 2.276 266 I HA 0.197 4.366 4.170 -0.002 0.000 0.290 266 I C 0.142 176.373 176.117 0.190 0.000 1.109 266 I CA -0.489 60.925 61.300 0.190 0.000 1.229 266 I CB 0.906 39.024 38.000 0.197 0.000 1.452 266 I HN 0.285 nan 8.210 nan 0.000 0.497 267 V N 5.610 125.620 119.914 0.161 0.000 2.539 267 V HA -0.069 4.049 4.120 -0.002 0.000 0.300 267 V C 1.106 177.295 176.094 0.157 0.000 1.019 267 V CA 0.132 62.490 62.300 0.097 0.000 1.160 267 V CB 0.394 32.206 31.823 -0.019 0.000 0.901 267 V HN 0.830 nan 8.190 nan 0.000 0.481 268 A N 5.357 128.193 122.820 0.027 0.000 2.621 268 A HA 0.596 4.915 4.320 -0.002 0.000 0.329 268 A C 0.889 178.383 177.584 -0.151 0.000 1.458 268 A CA 0.031 51.965 52.037 -0.173 0.000 1.052 268 A CB -0.107 18.611 19.000 -0.471 0.000 1.142 268 A HN 1.039 nan 8.150 nan 0.000 0.523 269 G N 2.316 111.122 108.800 0.009 0.000 2.346 269 G HA2 0.438 4.397 3.960 -0.002 0.000 0.275 269 G HA3 0.438 4.397 3.960 -0.002 0.000 0.275 269 G C -0.065 174.809 174.900 -0.044 0.000 1.190 269 G CA -0.196 44.940 45.100 0.060 0.000 1.015 269 G HN 0.679 nan 8.290 nan 0.000 0.441 270 L N 4.232 125.416 121.223 -0.065 0.000 2.312 270 L HA 0.287 4.626 4.340 -0.002 0.000 0.281 270 L C -1.705 175.143 176.870 -0.036 0.000 1.070 270 L CA -1.791 53.008 54.840 -0.067 0.000 0.805 270 L CB 1.625 43.642 42.059 -0.071 0.000 1.174 270 L HN 0.337 nan 8.230 nan 0.000 0.434 271 P HA 0.028 nan 4.420 nan 0.000 0.269 271 P C -0.946 176.344 177.300 -0.016 0.000 1.217 271 P CA -0.333 62.758 63.100 -0.013 0.000 0.783 271 P CB 0.346 32.042 31.700 -0.008 0.000 0.898 272 K N 1.471 121.864 120.400 -0.011 0.000 2.484 272 K HA 0.382 4.700 4.320 -0.002 0.000 0.280 272 K C 0.455 177.050 176.600 -0.009 0.000 1.013 272 K CA 0.286 56.564 56.287 -0.014 0.000 1.029 272 K CB -0.107 32.390 32.500 -0.005 0.000 0.902 272 K HN 0.711 nan 8.250 nan 0.000 0.481 278 H N 0.016 119.101 119.070 0.025 0.000 2.834 278 H HA 0.496 5.051 4.556 -0.003 0.000 0.369 278 H C 0.440 175.800 175.328 0.054 0.000 1.174 278 H CA -0.942 55.130 56.048 0.039 0.000 1.165 278 H CB 2.302 32.102 29.762 0.063 0.000 1.820 278 H HN 0.618 nan 8.280 nan 0.000 0.558 279 L N 1.551 122.901 121.223 0.212 0.000 1.970 279 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 279 L C 2.106 179.112 176.870 0.226 0.000 1.071 279 L CA 2.325 57.263 54.840 0.162 0.000 0.751 279 L CB -0.992 41.151 42.059 0.140 0.000 0.889 279 L HN 0.823 nan 8.230 nan 0.000 0.432 280 A N -2.468 120.486 122.820 0.223 0.000 2.272 280 A HA -0.166 4.152 4.320 -0.002 0.000 0.213 280 A C 2.119 179.740 177.584 0.061 0.000 1.183 280 A CA 1.844 53.939 52.037 0.097 0.000 0.719 280 A CB -0.922 18.160 19.000 0.136 0.000 0.771 280 A HN 0.567 nan 8.150 nan 0.000 0.484 281 T N -1.615 113.022 114.554 0.138 0.000 3.037 281 T HA 0.134 4.483 4.350 -0.002 0.000 0.252 281 T C 1.377 176.113 174.700 0.060 0.000 1.073 281 T CA 1.334 63.487 62.100 0.089 0.000 1.091 281 T CB 0.125 69.055 68.868 0.104 0.000 0.935 281 T HN 0.679 nan 8.240 nan 0.000 0.488 282 V N -2.164 117.834 119.914 0.140 0.000 3.398 282 V HA 0.575 4.693 4.120 -0.002 0.000 0.298 282 V C -0.314 175.945 176.094 0.275 0.000 1.496 282 V CA -0.667 61.764 62.300 0.218 0.000 1.044 282 V CB -0.070 31.940 31.823 0.312 0.000 0.880 282 V HN 0.247 nan 8.190 nan 0.000 0.443 283 F N 1.055 121.031 119.950 0.043 0.000 2.607 283 F HA 0.805 5.330 4.527 -0.003 0.000 0.322 283 F C -0.871 174.881 175.800 -0.079 0.000 1.176 283 F CA -0.061 57.946 58.000 0.013 0.000 0.977 283 F CB 1.917 40.996 39.000 0.132 0.000 1.242 283 F HN 0.000 nan 8.300 nan 0.000 0.465 284 S N 4.839 120.114 115.700 -0.708 0.000 2.541 284 S HA 0.601 5.069 4.470 -0.002 0.000 0.271 284 S C -1.421 172.772 174.600 -0.678 0.000 1.133 284 S CA -0.592 57.284 58.200 -0.541 0.000 0.876 284 S CB 1.569 64.572 63.200 -0.327 0.000 1.105 284 S HN 0.456 nan 8.310 nan 0.000 0.470 285 F N 0.765 120.512 119.950 -0.339 0.000 2.394 285 F HA 0.341 4.866 4.527 -0.003 0.000 0.340 285 F C 0.991 176.709 175.800 -0.138 0.000 1.105 285 F CA -0.523 57.343 58.000 -0.224 0.000 1.124 285 F CB 0.898 39.837 39.000 -0.101 0.000 1.145 285 F HN 0.662 nan 8.300 nan 0.000 0.505 286 C N 0.612 119.929 119.300 0.028 0.000 3.336 286 C HA 0.344 4.802 4.460 -0.002 0.000 0.291 286 C C -0.159 174.862 174.990 0.052 0.000 1.363 286 C CA -0.161 58.871 59.018 0.025 0.000 1.737 286 C CB -0.973 26.746 27.740 -0.036 0.000 2.274 286 C HN 0.828 nan 8.230 nan 0.000 0.663 287 D N -0.943 119.519 120.400 0.104 0.000 2.808 287 D HA 0.105 4.743 4.640 -0.002 0.000 0.294 287 D C 0.366 176.738 176.300 0.120 0.000 1.278 287 D CA -0.648 53.401 54.000 0.082 0.000 0.756 287 D CB 0.649 41.471 40.800 0.037 0.000 1.271 287 D HN -0.179 nan 8.370 nan 0.000 0.425 288 R N -0.150 120.393 120.500 0.073 0.000 2.174 288 R HA -0.202 4.137 4.340 -0.002 0.000 0.253 288 R C 0.326 176.692 176.300 0.110 0.000 1.165 288 R CA 2.587 58.728 56.100 0.068 0.000 0.984 288 R CB 0.042 30.366 30.300 0.040 0.000 0.873 288 R HN 0.404 nan 8.270 nan 0.000 0.456 289 D N -1.863 118.601 120.400 0.107 0.000 2.822 289 D HA 0.012 4.650 4.640 -0.002 0.000 0.327 289 D C -0.667 175.671 176.300 0.063 0.000 1.577 289 D CA -0.224 53.844 54.000 0.112 0.000 0.785 289 D CB -0.391 40.447 40.800 0.064 0.000 1.199 289 D HN 0.030 nan 8.370 nan 0.000 0.443 290 L N 1.742 123.002 121.223 0.061 0.000 2.319 290 L HA 0.629 4.967 4.340 -0.002 0.000 0.281 290 L C -0.878 175.909 176.870 -0.137 0.000 1.005 290 L CA -0.740 54.082 54.840 -0.029 0.000 0.828 290 L CB 1.500 43.547 42.059 -0.019 0.000 1.227 290 L HN 0.061 nan 8.230 nan 0.000 0.415 291 V N 1.929 121.683 119.914 -0.266 0.000 3.001 291 V HA 0.780 4.899 4.120 -0.002 0.000 0.314 291 V C -0.120 175.775 176.094 -0.332 0.000 1.099 291 V CA -0.414 61.590 62.300 -0.493 0.000 0.989 291 V CB 2.001 33.248 31.823 -0.959 0.000 1.040 291 V HN 0.824 nan 8.190 nan 0.000 0.434 292 T N 1.260 115.600 114.554 -0.357 0.000 2.867 292 T HA 0.828 5.177 4.350 -0.002 0.000 0.282 292 T C -0.059 174.529 174.700 -0.187 0.000 1.000 292 T CA 0.020 61.993 62.100 -0.210 0.000 1.042 292 T CB 1.361 70.128 68.868 -0.167 0.000 0.973 292 T HN 2.031 nan 8.240 nan 0.000 0.465 293 V N 0.047 119.942 119.914 -0.032 0.000 3.105 293 V HA 0.906 5.025 4.120 -0.002 0.000 0.311 293 V C -1.609 174.608 176.094 0.205 0.000 1.282 293 V CA -1.383 60.980 62.300 0.105 0.000 1.065 293 V CB 1.902 33.824 31.823 0.165 0.000 1.136 293 V HN 0.892 nan 8.190 nan 0.000 0.469 294 F N 1.821 121.811 119.950 0.068 0.000 2.810 294 F HA 0.719 5.244 4.527 -0.002 0.000 0.373 294 F C -2.528 173.317 175.800 0.075 0.000 1.174 294 F CA -2.549 55.490 58.000 0.065 0.000 1.141 294 F CB 1.766 40.809 39.000 0.072 0.000 1.420 294 F HN 0.328 nan 8.300 nan 0.000 0.518 295 P HA -0.197 nan 4.420 nan 0.000 0.216 295 P C 1.192 178.305 177.300 -0.311 0.000 1.150 295 P CA 1.570 64.562 63.100 -0.181 0.000 0.843 295 P CB 0.398 32.033 31.700 -0.109 0.000 0.787 296 E N -1.186 118.643 120.200 -0.618 0.000 2.187 296 E HA -0.141 4.207 4.350 -0.002 0.000 0.199 296 E C 1.798 178.225 176.600 -0.287 0.000 1.004 296 E CA 1.130 57.244 56.400 -0.478 0.000 0.813 296 E CB -0.797 28.527 29.700 -0.626 0.000 0.736 296 E HN 0.143 nan 8.360 nan 0.000 0.468 297 V N -1.568 118.184 119.914 -0.270 0.000 3.219 297 V HA -0.008 4.111 4.120 -0.002 0.000 0.240 297 V C 1.863 177.946 176.094 -0.017 0.000 1.222 297 V CA 0.313 62.578 62.300 -0.060 0.000 1.181 297 V CB 0.385 32.258 31.823 0.083 0.000 0.941 297 V HN 0.027 nan 8.190 nan 0.000 0.471 298 V N 1.914 121.843 119.914 0.024 0.000 2.392 298 V HA -0.295 3.824 4.120 -0.002 0.000 0.249 298 V C 2.443 178.575 176.094 0.063 0.000 1.059 298 V CA 2.608 64.961 62.300 0.089 0.000 1.051 298 V CB -0.814 31.123 31.823 0.191 0.000 0.658 298 V HN 0.755 nan 8.190 nan 0.000 0.455 299 K N 0.589 120.995 120.400 0.010 0.000 2.365 299 K HA -0.132 4.187 4.320 -0.002 0.000 0.199 299 K C 1.639 178.239 176.600 0.000 0.000 1.045 299 K CA 1.850 58.141 56.287 0.008 0.000 0.962 299 K CB 0.008 32.495 32.500 -0.022 0.000 0.759 299 K HN 0.518 nan 8.250 nan 0.000 0.469 300 E N 1.006 121.197 120.200 -0.015 0.000 2.812 300 E HA 0.162 4.510 4.350 -0.002 0.000 0.211 300 E C -0.634 175.948 176.600 -0.029 0.000 0.986 300 E CA -0.337 56.050 56.400 -0.022 0.000 1.119 300 E CB 0.529 30.211 29.700 -0.030 0.000 1.046 300 E HN 0.467 nan 8.360 nan 0.000 0.474 301 I N 0.104 120.649 120.570 -0.042 0.000 2.428 301 I HA 0.348 4.516 4.170 -0.002 0.000 0.296 301 I C -0.930 175.157 176.117 -0.049 0.000 0.985 301 I CA -0.729 60.520 61.300 -0.086 0.000 1.260 301 I CB 1.548 39.401 38.000 -0.245 0.000 1.389 301 I HN -0.279 nan 8.210 nan 0.000 0.484 302 V N 8.861 128.758 119.914 -0.030 0.000 2.328 302 V HA 0.419 4.537 4.120 -0.002 0.000 0.278 302 V C -2.006 174.075 176.094 -0.021 0.000 1.021 302 V CA -1.438 60.828 62.300 -0.057 0.000 0.838 302 V CB 0.910 32.677 31.823 -0.093 0.000 0.999 302 V HN 0.708 nan 8.190 nan 0.000 0.447 303 P HA 0.451 nan 4.420 nan 0.000 0.276 303 P C -1.143 176.094 177.300 -0.105 0.000 1.261 303 P CA -0.377 62.797 63.100 0.124 0.000 0.800 303 P CB 0.949 32.777 31.700 0.214 0.000 1.066 304 F N -1.155 118.829 119.950 0.057 0.000 2.607 304 F HA 0.203 4.729 4.527 -0.002 0.000 0.322 304 F C 0.262 176.094 175.800 0.054 0.000 1.176 304 F CA -0.599 57.426 58.000 0.042 0.000 0.977 304 F CB 1.855 40.869 39.000 0.024 0.000 1.242 304 F HN 0.032 nan 8.300 nan 0.000 0.465 305 S N 3.454 119.262 115.700 0.180 0.000 2.489 305 S HA 0.484 4.952 4.470 -0.002 0.000 0.277 305 S C -0.849 173.842 174.600 0.151 0.000 1.230 305 S CA -0.359 57.927 58.200 0.143 0.000 1.053 305 S CB 0.837 64.084 63.200 0.079 0.000 0.955 305 S HN 0.425 nan 8.310 nan 0.000 0.488 306 L N 6.419 127.737 121.223 0.158 0.000 2.295 306 L HA 0.533 4.871 4.340 -0.002 0.000 0.281 306 L C -0.369 176.581 176.870 0.134 0.000 1.018 306 L CA -0.125 54.818 54.840 0.172 0.000 0.841 306 L CB 0.393 42.575 42.059 0.204 0.000 1.218 306 L HN 0.643 nan 8.230 nan 0.000 0.424 307 R N 4.958 125.450 120.500 -0.014 0.000 2.854 307 R HA 0.752 5.090 4.340 -0.002 0.000 0.271 307 R C -2.690 173.383 176.300 -0.378 0.000 0.994 307 R CA -2.060 53.854 56.100 -0.310 0.000 0.945 307 R CB 0.717 30.895 30.300 -0.204 0.000 1.194 307 R HN 0.310 nan 8.270 nan 0.000 0.476 308 P HA 0.078 nan 4.420 nan 0.000 0.272 308 P C -1.081 176.128 177.300 -0.152 0.000 1.230 308 P CA 0.121 62.982 63.100 -0.398 0.000 0.788 308 P CB 0.583 32.000 31.700 -0.472 0.000 0.949 309 D N 1.162 121.534 120.400 -0.046 0.000 2.548 309 D HA 0.233 4.872 4.640 -0.002 0.000 0.214 309 D C -2.227 174.063 176.300 -0.017 0.000 1.345 309 D CA -1.638 52.344 54.000 -0.031 0.000 0.945 309 D CB 0.780 41.570 40.800 -0.017 0.000 1.499 309 D HN -0.060 nan 8.370 nan 0.000 0.579 310 P HA -0.053 nan 4.420 nan 0.000 0.218 310 P C 0.775 178.058 177.300 -0.029 0.000 1.148 310 P CA 0.759 63.849 63.100 -0.017 0.000 0.822 310 P CB 0.198 31.889 31.700 -0.016 0.000 0.784 311 S N -1.632 114.046 115.700 -0.037 0.000 2.815 311 S HA 0.343 4.812 4.470 -0.002 0.000 0.254 311 S C 0.255 174.810 174.600 -0.075 0.000 1.197 311 S CA -0.336 57.836 58.200 -0.046 0.000 1.216 311 S CB -1.061 62.117 63.200 -0.037 0.000 0.871 311 S HN 0.007 nan 8.310 nan 0.000 0.473 312 S N 0.180 115.817 115.700 -0.104 0.000 2.565 312 S HA 0.622 5.090 4.470 -0.002 0.000 0.269 312 S C -2.336 172.127 174.600 -0.227 0.000 1.153 312 S CA -1.093 56.986 58.200 -0.202 0.000 0.835 312 S CB 0.982 64.010 63.200 -0.287 0.000 1.122 312 S HN 0.170 nan 8.310 nan 0.000 0.462 313 P HA -0.061 nan 4.420 nan 0.000 0.208 313 P C 0.949 178.164 177.300 -0.141 0.000 1.195 313 P CA 1.536 64.510 63.100 -0.211 0.000 0.927 313 P CB -0.273 31.299 31.700 -0.213 0.000 0.778 314 Y N -1.877 118.440 120.300 0.028 0.000 2.632 314 Y HA 0.400 4.948 4.550 -0.003 0.000 0.301 314 Y C 1.374 177.305 175.900 0.051 0.000 1.172 314 Y CA -0.440 57.681 58.100 0.035 0.000 1.328 314 Y CB -1.601 36.877 38.460 0.030 0.000 1.016 314 Y HN 0.096 nan 8.280 nan 0.000 0.529 315 G N 0.676 109.521 108.800 0.075 0.000 2.246 315 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.273 315 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.273 315 G C -0.335 174.712 174.900 0.246 0.000 1.055 315 G CA 0.611 45.782 45.100 0.118 0.000 0.851 315 G HN 0.463 nan 8.290 nan 0.000 0.500 316 M N -0.617 119.215 119.600 0.386 0.000 2.569 316 M HA 0.410 4.889 4.480 -0.002 0.000 0.279 316 M C -0.735 175.781 176.300 0.360 0.000 1.253 316 M CA -0.930 54.578 55.300 0.346 0.000 0.867 316 M CB 2.325 35.148 32.600 0.372 0.000 1.727 316 M HN 0.116 nan 8.290 nan 0.000 0.467 317 N N 2.416 121.236 118.700 0.200 0.000 2.258 317 N HA 0.612 5.351 4.740 -0.002 0.000 0.299 317 N C -1.889 173.707 175.510 0.144 0.000 1.047 317 N CA -0.433 52.723 53.050 0.177 0.000 0.814 317 N CB 1.921 40.464 38.487 0.095 0.000 1.413 317 N HN 0.703 nan 8.380 nan 0.000 0.478 318 I N 0.923 121.583 120.570 0.150 0.000 2.354 318 I HA 0.430 4.599 4.170 -0.002 0.000 0.286 318 I C 0.136 176.345 176.117 0.153 0.000 1.007 318 I CA -0.839 60.557 61.300 0.159 0.000 1.167 318 I CB 1.170 39.270 38.000 0.166 0.000 1.320 318 I HN 0.348 nan 8.210 nan 0.000 0.458 319 R N 5.732 126.305 120.500 0.121 0.000 2.312 319 R HA 0.416 4.754 4.340 -0.002 0.000 0.311 319 R C -0.093 176.241 176.300 0.056 0.000 1.004 319 R CA -0.589 55.557 56.100 0.078 0.000 0.902 319 R CB 1.384 31.707 30.300 0.039 0.000 1.073 319 R HN 0.733 nan 8.270 nan 0.000 0.457 320 R N 2.245 122.728 120.500 -0.029 0.000 2.641 320 R HA 0.057 4.395 4.340 -0.002 0.000 0.269 320 R C -0.546 175.647 176.300 -0.177 0.000 1.074 320 R CA -0.131 55.810 56.100 -0.264 0.000 1.133 320 R CB 0.671 30.761 30.300 -0.350 0.000 1.029 320 R HN 0.634 nan 8.270 nan 0.000 0.488 321 E N 2.098 122.166 120.200 -0.219 0.000 2.212 321 E HA 0.107 4.456 4.350 -0.002 0.000 0.270 321 E C -0.055 176.473 176.600 -0.120 0.000 0.956 321 E CA -0.581 55.749 56.400 -0.117 0.000 0.825 321 E CB 1.613 31.275 29.700 -0.063 0.000 1.167 321 E HN 0.600 nan 8.360 nan 0.000 0.400 322 E N 0.745 120.901 120.200 -0.073 0.000 2.290 322 E HA 0.028 4.377 4.350 -0.002 0.000 0.197 322 E C -0.235 176.342 176.600 -0.038 0.000 0.948 322 E CA 0.315 56.679 56.400 -0.059 0.000 0.895 322 E CB 0.379 30.053 29.700 -0.044 0.000 0.865 322 E HN 0.356 nan 8.360 nan 0.000 0.486 323 K N 2.062 122.445 120.400 -0.029 0.000 2.469 323 K HA 0.045 4.363 4.320 -0.002 0.000 0.274 323 K C 0.575 177.173 176.600 -0.003 0.000 0.983 323 K CA 0.143 56.420 56.287 -0.016 0.000 0.974 323 K CB -0.000 32.490 32.500 -0.016 0.000 0.913 323 K HN -0.039 nan 8.250 nan 0.000 0.493 324 T N -0.122 114.437 114.554 0.009 0.000 2.940 324 T HA -0.068 4.281 4.350 -0.002 0.000 0.309 324 T C 1.001 175.741 174.700 0.066 0.000 1.056 324 T CA -0.554 61.571 62.100 0.042 0.000 1.137 324 T CB 0.225 69.118 68.868 0.041 0.000 0.976 324 T HN 0.524 nan 8.240 nan 0.000 0.547 325 F N 3.100 123.018 119.950 -0.053 0.000 2.048 325 F HA -0.236 4.290 4.527 -0.002 0.000 0.296 325 F C 2.063 177.824 175.800 -0.065 0.000 1.109 325 F CA 1.960 59.914 58.000 -0.076 0.000 1.214 325 F CB -0.750 38.183 39.000 -0.112 0.000 0.963 325 F HN 0.635 nan 8.300 nan 0.000 0.491 326 L N -0.170 120.967 121.223 -0.144 0.000 2.064 326 L HA -0.326 4.012 4.340 -0.002 0.000 0.216 326 L C 2.484 179.254 176.870 -0.167 0.000 1.077 326 L CA 2.182 56.912 54.840 -0.184 0.000 0.766 326 L CB -0.713 41.351 42.059 0.008 0.000 0.890 326 L HN 0.373 nan 8.230 nan 0.000 0.435 327 E N -0.894 119.250 120.200 -0.093 0.000 2.016 327 E HA -0.179 4.169 4.350 -0.002 0.000 0.190 327 E C 2.138 178.691 176.600 -0.079 0.000 0.985 327 E CA 1.329 57.693 56.400 -0.060 0.000 0.802 327 E CB -0.227 29.456 29.700 -0.027 0.000 0.762 327 E HN 0.232 nan 8.360 nan 0.000 0.448 328 V N 1.637 121.502 119.914 -0.082 0.000 2.242 328 V HA -0.356 3.762 4.120 -0.002 0.000 0.257 328 V C 2.470 178.498 176.094 -0.111 0.000 1.073 328 V CA 2.157 64.412 62.300 -0.075 0.000 1.058 328 V CB -0.950 30.851 31.823 -0.037 0.000 0.664 328 V HN 0.144 nan 8.190 nan 0.000 0.451 329 V N 0.148 119.910 119.914 -0.255 0.000 2.332 329 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 329 V C 2.677 178.751 176.094 -0.034 0.000 1.055 329 V CA 2.130 64.317 62.300 -0.187 0.000 1.038 329 V CB -1.353 30.256 31.823 -0.357 0.000 0.651 329 V HN 0.609 nan 8.190 nan 0.000 0.450 330 A N -0.071 122.725 122.820 -0.039 0.000 1.877 330 A HA -0.254 4.064 4.320 -0.002 0.000 0.216 330 A C 2.338 179.930 177.584 0.012 0.000 1.186 330 A CA 1.784 53.826 52.037 0.009 0.000 0.620 330 A CB -0.536 18.463 19.000 -0.001 0.000 0.822 330 A HN 0.574 nan 8.150 nan 0.000 0.443 331 E N 0.639 120.836 120.200 -0.004 0.000 2.409 331 E HA -0.130 4.219 4.350 -0.002 0.000 0.198 331 E C 1.685 178.290 176.600 0.008 0.000 1.024 331 E CA 1.445 57.846 56.400 0.001 0.000 0.861 331 E CB -0.073 29.623 29.700 -0.006 0.000 0.788 331 E HN 0.692 nan 8.360 nan 0.000 0.521 332 S N -0.673 115.036 115.700 0.015 0.000 2.497 332 S HA 0.036 4.504 4.470 -0.002 0.000 0.218 332 S C 1.604 176.228 174.600 0.039 0.000 1.023 332 S CA -0.326 57.890 58.200 0.027 0.000 0.913 332 S CB 0.127 63.348 63.200 0.035 0.000 0.800 332 S HN 0.147 nan 8.310 nan 0.000 0.505 333 L N 2.268 123.519 121.223 0.047 0.000 2.591 333 L HA 0.449 4.788 4.340 -0.002 0.000 0.228 333 L C 1.382 178.274 176.870 0.037 0.000 1.133 333 L CA 0.707 55.579 54.840 0.053 0.000 0.880 333 L CB -0.756 41.353 42.059 0.084 0.000 1.033 333 L HN 0.584 nan 8.230 nan 0.000 0.450 334 G N 0.597 109.413 108.800 0.027 0.000 2.333 334 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.296 334 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.296 334 G C -0.172 174.741 174.900 0.021 0.000 1.059 334 G CA 0.481 45.592 45.100 0.018 0.000 1.050 334 G HN 0.275 nan 8.290 nan 0.000 0.508 335 L N -1.204 120.034 121.223 0.024 0.000 2.354 335 L HA 0.498 4.837 4.340 -0.002 0.000 0.264 335 L C 1.588 178.468 176.870 0.017 0.000 1.008 335 L CA -1.169 53.686 54.840 0.025 0.000 0.819 335 L CB 1.601 43.684 42.059 0.040 0.000 1.339 335 L HN 0.113 nan 8.230 nan 0.000 0.420 336 K N 0.948 121.356 120.400 0.013 0.000 1.969 336 K HA -0.152 4.167 4.320 -0.002 0.000 0.216 336 K C 0.004 176.607 176.600 0.006 0.000 1.048 336 K CA 1.936 58.227 56.287 0.007 0.000 0.948 336 K CB 0.179 32.682 32.500 0.006 0.000 0.726 336 K HN 0.598 nan 8.250 nan 0.000 0.442 337 K N -1.354 119.051 120.400 0.007 0.000 2.466 337 K HA 0.389 4.708 4.320 -0.002 0.000 0.277 337 K C -1.147 175.459 176.600 0.010 0.000 1.039 337 K CA -0.800 55.490 56.287 0.005 0.000 0.904 337 K CB 0.762 33.263 32.500 0.001 0.000 1.506 337 K HN -0.125 nan 8.250 nan 0.000 0.441 338 L N 1.919 123.146 121.223 0.006 0.000 2.264 338 L HA 0.420 4.759 4.340 -0.002 0.000 0.289 338 L C -0.064 176.801 176.870 -0.009 0.000 1.044 338 L CA -0.810 54.033 54.840 0.005 0.000 0.807 338 L CB 1.239 43.300 42.059 0.003 0.000 1.192 338 L HN 0.527 nan 8.230 nan 0.000 0.425 339 R N 2.795 123.288 120.500 -0.013 0.000 2.449 339 R HA 0.305 4.644 4.340 -0.002 0.000 0.296 339 R C -1.024 175.247 176.300 -0.049 0.000 1.047 339 R CA -0.099 55.987 56.100 -0.025 0.000 1.018 339 R CB 0.893 31.180 30.300 -0.021 0.000 0.962 339 R HN 0.304 nan 8.270 nan 0.000 0.428 340 V N 4.499 124.387 119.914 -0.043 0.000 2.577 340 V HA 0.256 4.375 4.120 -0.002 0.000 0.303 340 V C -0.347 175.717 176.094 -0.049 0.000 1.042 340 V CA -0.815 61.453 62.300 -0.053 0.000 0.872 340 V CB 2.214 34.022 31.823 -0.026 0.000 0.998 340 V HN 0.410 nan 8.190 nan 0.000 0.423 341 V N 4.085 123.957 119.914 -0.069 0.000 2.398 341 V HA 0.456 4.575 4.120 -0.002 0.000 0.286 341 V C -0.023 176.048 176.094 -0.038 0.000 1.026 341 V CA -0.602 61.660 62.300 -0.063 0.000 0.868 341 V CB 1.781 33.547 31.823 -0.094 0.000 0.982 341 V HN 0.875 nan 8.190 nan 0.000 0.443 342 E N 3.189 123.386 120.200 -0.004 0.000 2.113 342 E HA 0.563 4.911 4.350 -0.002 0.000 0.273 342 E C -0.491 176.153 176.600 0.073 0.000 0.924 342 E CA -0.276 56.149 56.400 0.043 0.000 0.764 342 E CB 1.789 31.520 29.700 0.051 0.000 1.104 342 E HN 0.861 nan 8.360 nan 0.000 0.406 343 T N 0.008 114.620 114.554 0.097 0.000 3.032 343 T HA 0.725 5.073 4.350 -0.002 0.000 0.312 343 T C 0.118 174.906 174.700 0.148 0.000 1.078 343 T CA -0.217 61.931 62.100 0.080 0.000 1.028 343 T CB 1.751 70.608 68.868 -0.019 0.000 1.091 343 T HN 0.717 nan 8.240 nan 0.000 0.457 353 E N 1.307 121.357 120.200 -0.250 0.000 2.162 353 E HA -0.001 4.348 4.350 -0.002 0.000 0.193 353 E C 0.533 177.097 176.600 -0.060 0.000 0.953 353 E CA 0.620 56.963 56.400 -0.095 0.000 0.849 353 E CB 0.542 30.223 29.700 -0.032 0.000 0.810 353 E HN 0.305 nan 8.360 nan 0.000 0.470 354 Q N -0.874 118.885 119.800 -0.069 0.000 2.647 354 Q HA 0.185 4.524 4.340 -0.002 0.000 0.283 354 Q C -1.806 174.239 176.000 0.075 0.000 0.943 354 Q CA -0.926 54.896 55.803 0.032 0.000 0.813 354 Q CB 0.466 29.240 28.738 0.060 0.000 1.477 354 Q HN 0.121 nan 8.270 nan 0.000 0.393 355 W N 3.384 124.665 121.300 -0.031 0.000 2.190 355 W HA 0.449 5.108 4.660 -0.002 0.000 0.330 355 W C -0.986 175.545 176.519 0.021 0.000 1.299 355 W CA 1.108 58.452 57.345 -0.003 0.000 1.215 355 W CB 0.879 30.344 29.460 0.008 0.000 1.147 355 W HN 0.848 nan 8.180 nan 0.000 0.563 356 D N 3.639 123.507 120.400 -0.886 0.000 2.736 356 D HA 0.107 4.745 4.640 -0.002 0.000 0.223 356 D C -1.845 173.680 176.300 -1.292 0.000 1.231 356 D CA -0.724 52.638 54.000 -1.063 0.000 0.818 356 D CB 1.411 41.998 40.800 -0.354 0.000 1.587 356 D HN 0.242 nan 8.370 nan 0.000 0.463 357 D N 1.011 120.725 120.400 -1.145 0.000 2.479 357 D HA 0.338 4.976 4.640 -0.002 0.000 0.218 357 D C 1.155 177.292 176.300 -0.271 0.000 1.131 357 D CA -0.350 53.312 54.000 -0.563 0.000 0.916 357 D CB 1.023 41.569 40.800 -0.422 0.000 1.022 357 D HN 0.604 nan 8.370 nan 0.000 0.515 358 G N 3.178 111.860 108.800 -0.196 0.000 2.882 358 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.206 358 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.206 358 G C 1.014 175.858 174.900 -0.094 0.000 1.155 358 G CA -0.120 44.913 45.100 -0.113 0.000 0.800 358 G HN 0.316 nan 8.290 nan 0.000 0.524 359 N N 0.617 119.258 118.700 -0.099 0.000 2.328 359 N HA 0.043 4.782 4.740 -0.002 0.000 0.277 359 N C 0.990 176.456 175.510 -0.073 0.000 1.286 359 N CA -0.366 52.630 53.050 -0.090 0.000 0.949 359 N CB -0.112 38.328 38.487 -0.080 0.000 1.136 359 N HN 0.203 nan 8.380 nan 0.000 0.550 360 N N -0.786 117.866 118.700 -0.079 0.000 2.725 360 N HA -0.186 4.552 4.740 -0.002 0.000 0.249 360 N C -0.991 174.504 175.510 -0.025 0.000 1.103 360 N CA 0.114 53.140 53.050 -0.040 0.000 0.707 360 N CB -0.977 37.523 38.487 0.022 0.000 1.043 360 N HN 0.282 nan 8.380 nan 0.000 0.553 361 V N -1.200 118.674 119.914 -0.066 0.000 2.775 361 V HA 0.540 4.659 4.120 -0.002 0.000 0.299 361 V C 0.980 177.100 176.094 0.044 0.000 1.062 361 V CA -0.623 61.642 62.300 -0.057 0.000 1.063 361 V CB 1.773 33.551 31.823 -0.074 0.000 0.994 361 V HN 0.057 nan 8.190 nan 0.000 0.483 362 V N 4.069 124.022 119.914 0.066 0.000 2.555 362 V HA 0.471 4.590 4.120 -0.002 0.000 0.302 362 V C -0.033 176.121 176.094 0.100 0.000 1.038 362 V CA -0.406 61.987 62.300 0.156 0.000 0.887 362 V CB 1.515 33.440 31.823 0.171 0.000 0.991 362 V HN 1.171 nan 8.190 nan 0.000 0.434 363 C N 7.243 126.608 119.300 0.108 0.000 2.373 363 C HA 0.329 4.788 4.460 -0.002 0.000 0.354 363 C C 1.755 176.772 174.990 0.045 0.000 1.249 363 C CA -0.520 58.537 59.018 0.066 0.000 1.784 363 C CB -0.600 27.180 27.740 0.067 0.000 2.408 363 C HN 0.914 nan 8.230 nan 0.000 0.542 364 L N 2.185 123.427 121.223 0.031 0.000 2.240 364 L HA 0.077 4.416 4.340 -0.002 0.000 0.211 364 L C 1.291 178.162 176.870 0.001 0.000 1.106 364 L CA 1.155 56.001 54.840 0.010 0.000 0.793 364 L CB -0.477 41.585 42.059 0.005 0.000 0.927 364 L HN 0.793 nan 8.230 nan 0.000 0.446 365 E N -1.136 119.068 120.200 0.007 0.000 2.456 365 E HA 0.371 4.720 4.350 -0.002 0.000 0.278 365 E C -2.863 173.744 176.600 0.012 0.000 1.034 365 E CA -2.447 53.955 56.400 0.004 0.000 0.846 365 E CB 0.743 30.441 29.700 -0.002 0.000 1.460 365 E HN -0.302 nan 8.360 nan 0.000 0.463 366 P HA 0.097 nan 4.420 nan 0.000 0.260 366 P C 0.536 177.843 177.300 0.013 0.000 1.207 366 P CA 1.725 64.835 63.100 0.016 0.000 0.780 366 P CB 0.124 31.832 31.700 0.013 0.000 0.789 367 G N 1.772 110.582 108.800 0.016 0.000 2.176 367 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.232 367 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.232 367 G C -0.150 174.750 174.900 0.000 0.000 0.986 367 G CA -0.202 44.903 45.100 0.007 0.000 0.643 367 G HN 0.514 nan 8.290 nan 0.000 0.522 368 V N 0.385 120.301 119.914 0.004 0.000 2.483 368 V HA 0.841 4.959 4.120 -0.002 0.000 0.297 368 V C -0.235 175.862 176.094 0.006 0.000 1.027 368 V CA -0.556 61.745 62.300 0.001 0.000 0.855 368 V CB 1.784 33.607 31.823 -0.000 0.000 0.995 368 V HN 0.645 nan 8.190 nan 0.000 0.424 369 V N 5.139 125.053 119.914 -0.001 0.000 3.087 369 V HA 0.610 4.728 4.120 -0.002 0.000 0.306 369 V C -1.095 174.988 176.094 -0.017 0.000 1.187 369 V CA -0.446 61.854 62.300 -0.001 0.000 0.999 369 V CB 2.975 34.793 31.823 -0.009 0.000 1.049 369 V HN 0.604 nan 8.190 nan 0.000 0.431 370 V N 4.866 124.767 119.914 -0.022 0.000 2.350 370 V HA 0.836 4.954 4.120 -0.002 0.000 0.276 370 V C 0.698 176.684 176.094 -0.180 0.000 1.028 370 V CA 0.403 62.657 62.300 -0.077 0.000 0.860 370 V CB 0.713 32.515 31.823 -0.034 0.000 0.990 370 V HN 1.045 nan 8.190 nan 0.000 0.453 371 G N 2.603 111.291 108.800 -0.187 0.000 2.788 371 G HA2 0.603 4.562 3.960 -0.002 0.000 0.293 371 G HA3 0.603 4.562 3.960 -0.002 0.000 0.293 371 G C -1.328 173.405 174.900 -0.277 0.000 1.305 371 G CA -0.826 44.126 45.100 -0.247 0.000 1.005 371 G HN 0.471 nan 8.290 nan 0.000 0.496 372 Y N 0.652 120.902 120.300 -0.082 0.000 2.411 372 Y HA 0.071 4.620 4.550 -0.002 0.000 0.333 372 Y C 1.959 177.833 175.900 -0.044 0.000 1.186 372 Y CA -0.158 57.904 58.100 -0.064 0.000 1.381 372 Y CB 1.361 39.789 38.460 -0.053 0.000 1.273 372 Y HN 0.692 nan 8.280 nan 0.000 0.546 373 D N 2.542 123.049 120.400 0.178 0.000 2.178 373 D HA -0.218 4.420 4.640 -0.002 0.000 0.202 373 D C 1.810 178.157 176.300 0.077 0.000 0.974 373 D CA 1.172 55.228 54.000 0.093 0.000 0.841 373 D CB -0.332 40.518 40.800 0.084 0.000 0.953 373 D HN 0.702 nan 8.370 nan 0.000 0.478 374 R N 1.071 121.620 120.500 0.082 0.000 2.120 374 R HA -0.080 4.258 4.340 -0.002 0.000 0.234 374 R C 0.782 177.108 176.300 0.043 0.000 1.123 374 R CA 1.000 57.129 56.100 0.048 0.000 0.975 374 R CB -0.651 29.660 30.300 0.018 0.000 0.866 374 R HN -0.011 nan 8.270 nan 0.000 0.446 375 N N 2.127 120.855 118.700 0.047 0.000 2.530 375 N HA -0.073 4.666 4.740 -0.002 0.000 0.216 375 N C 0.921 176.450 175.510 0.030 0.000 1.315 375 N CA 1.003 54.063 53.050 0.017 0.000 0.858 375 N CB 0.273 38.760 38.487 -0.001 0.000 1.138 375 N HN 0.503 nan 8.380 nan 0.000 0.473 376 T N -1.732 112.851 114.554 0.048 0.000 2.684 376 T HA -0.335 4.014 4.350 -0.002 0.000 0.267 376 T C 1.765 176.501 174.700 0.060 0.000 1.032 376 T CA 1.223 63.353 62.100 0.051 0.000 1.155 376 T CB -0.625 68.281 68.868 0.064 0.000 0.857 376 T HN 0.378 nan 8.240 nan 0.000 0.457 377 Y N 2.148 122.430 120.300 -0.031 0.000 2.109 377 Y HA -0.041 4.507 4.550 -0.002 0.000 0.285 377 Y C 2.857 178.732 175.900 -0.041 0.000 1.131 377 Y CA 2.038 60.118 58.100 -0.033 0.000 1.121 377 Y CB -0.926 37.511 38.460 -0.039 0.000 0.987 377 Y HN 0.256 nan 8.280 nan 0.000 0.495 378 T N 0.866 115.297 114.554 -0.204 0.000 2.720 378 T HA -0.229 4.119 4.350 -0.002 0.000 0.268 378 T C 1.529 176.104 174.700 -0.208 0.000 1.037 378 T CA 1.905 63.844 62.100 -0.268 0.000 1.144 378 T CB -0.584 68.209 68.868 -0.125 0.000 0.864 378 T HN 0.492 nan 8.240 nan 0.000 0.444 379 N N 0.241 118.867 118.700 -0.123 0.000 2.192 379 N HA -0.114 4.625 4.740 -0.002 0.000 0.188 379 N C 1.890 177.335 175.510 -0.109 0.000 1.013 379 N CA 1.556 54.551 53.050 -0.092 0.000 0.863 379 N CB -0.208 38.250 38.487 -0.047 0.000 0.990 379 N HN 0.276 nan 8.380 nan 0.000 0.430 380 T N 0.755 115.223 114.554 -0.144 0.000 2.770 380 T HA 0.056 4.404 4.350 -0.002 0.000 0.263 380 T C 1.905 176.506 174.700 -0.166 0.000 1.039 380 T CA 0.569 62.589 62.100 -0.132 0.000 1.142 380 T CB -0.168 68.633 68.868 -0.112 0.000 0.868 380 T HN 0.113 nan 8.240 nan 0.000 0.435 381 L N 0.562 121.623 121.223 -0.270 0.000 2.042 381 L HA -0.111 4.227 4.340 -0.002 0.000 0.210 381 L C 2.387 179.169 176.870 -0.147 0.000 1.076 381 L CA 0.806 55.509 54.840 -0.228 0.000 0.749 381 L CB -0.626 41.246 42.059 -0.312 0.000 0.893 381 L HN 0.211 nan 8.230 nan 0.000 0.432 382 L N -0.235 120.903 121.223 -0.142 0.000 2.046 382 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 382 L C 2.738 179.563 176.870 -0.076 0.000 1.077 382 L CA 1.717 56.497 54.840 -0.101 0.000 0.747 382 L CB -0.862 41.139 42.059 -0.096 0.000 0.896 382 L HN 0.137 nan 8.230 nan 0.000 0.432 383 R N -0.641 119.814 120.500 -0.075 0.000 2.081 383 R HA -0.139 4.199 4.340 -0.002 0.000 0.235 383 R C 2.188 178.458 176.300 -0.050 0.000 1.131 383 R CA 1.067 57.134 56.100 -0.054 0.000 0.960 383 R CB -0.245 30.027 30.300 -0.047 0.000 0.856 383 R HN 0.323 nan 8.270 nan 0.000 0.436 384 K N 0.395 120.757 120.400 -0.062 0.000 2.059 384 K HA -0.172 4.146 4.320 -0.002 0.000 0.212 384 K C 1.821 178.394 176.600 -0.045 0.000 1.050 384 K CA 1.700 57.956 56.287 -0.053 0.000 0.927 384 K CB -0.269 32.191 32.500 -0.066 0.000 0.714 384 K HN 0.184 nan 8.250 nan 0.000 0.447 385 A N 0.510 123.299 122.820 -0.052 0.000 2.276 385 A HA 0.251 4.570 4.320 -0.002 0.000 0.212 385 A C 1.094 178.659 177.584 -0.033 0.000 1.230 385 A CA 0.720 52.731 52.037 -0.043 0.000 0.844 385 A CB -0.384 18.585 19.000 -0.053 0.000 0.860 385 A HN 0.460 nan 8.150 nan 0.000 0.486 386 G N -1.135 107.647 108.800 -0.030 0.000 2.212 386 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.255 386 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.255 386 G C -0.122 174.766 174.900 -0.021 0.000 1.062 386 G CA 0.121 45.208 45.100 -0.022 0.000 0.815 386 G HN 0.920 nan 8.290 nan 0.000 0.497 387 V N -0.087 119.811 119.914 -0.027 0.000 2.513 387 V HA 0.558 4.676 4.120 -0.002 0.000 0.299 387 V C 0.556 176.635 176.094 -0.025 0.000 1.035 387 V CA -0.964 61.322 62.300 -0.025 0.000 0.889 387 V CB 2.000 33.803 31.823 -0.032 0.000 0.988 387 V HN 0.455 nan 8.190 nan 0.000 0.440 388 E N 3.107 123.297 120.200 -0.018 0.000 2.259 388 E HA 0.395 4.743 4.350 -0.002 0.000 0.281 388 E C -1.389 175.199 176.600 -0.019 0.000 1.037 388 E CA -0.330 56.060 56.400 -0.016 0.000 0.854 388 E CB 1.480 31.173 29.700 -0.011 0.000 1.051 388 E HN 0.509 nan 8.360 nan 0.000 0.409 389 V N 7.405 127.306 119.914 -0.023 0.000 2.304 389 V HA 0.258 4.376 4.120 -0.002 0.000 0.278 389 V C 0.025 176.106 176.094 -0.022 0.000 1.018 389 V CA -0.562 61.722 62.300 -0.028 0.000 0.814 389 V CB 0.642 32.442 31.823 -0.039 0.000 1.021 389 V HN 0.610 nan 8.190 nan 0.000 0.440 390 I N 4.429 124.988 120.570 -0.018 0.000 2.474 390 I HA 0.430 4.598 4.170 -0.002 0.000 0.287 390 I C 0.754 176.855 176.117 -0.026 0.000 1.048 390 I CA 0.153 61.447 61.300 -0.009 0.000 1.383 390 I CB 1.343 39.347 38.000 0.008 0.000 1.412 390 I HN 0.645 nan 8.210 nan 0.000 0.531 391 T N 4.915 119.461 114.554 -0.015 0.000 2.829 391 T HA 0.785 5.134 4.350 -0.002 0.000 0.280 391 T C -0.452 174.242 174.700 -0.010 0.000 0.999 391 T CA -0.783 61.302 62.100 -0.025 0.000 0.983 391 T CB 1.503 70.373 68.868 0.003 0.000 0.968 391 T HN 0.494 nan 8.240 nan 0.000 0.446 392 I N 0.003 120.546 120.570 -0.045 0.000 2.863 392 I HA 0.753 4.921 4.170 -0.002 0.000 0.311 392 I C 0.505 176.705 176.117 0.137 0.000 1.026 392 I CA -1.180 60.129 61.300 0.015 0.000 1.077 392 I CB 1.804 39.749 38.000 -0.092 0.000 1.262 392 I HN 0.698 nan 8.210 nan 0.000 0.461 393 S N 1.835 117.624 115.700 0.148 0.000 2.589 393 S HA 0.541 5.009 4.470 -0.002 0.000 0.265 393 S C 0.642 175.364 174.600 0.203 0.000 1.342 393 S CA 0.259 58.550 58.200 0.151 0.000 1.005 393 S CB 1.129 64.388 63.200 0.098 0.000 0.909 393 S HN 0.921 nan 8.310 nan 0.000 0.555 394 A N 1.803 124.643 122.820 0.034 0.000 2.551 394 A HA 0.366 4.684 4.320 -0.002 0.000 0.252 394 A C 1.790 179.283 177.584 -0.151 0.000 1.199 394 A CA 0.183 52.059 52.037 -0.268 0.000 0.972 394 A CB -0.335 18.395 19.000 -0.450 0.000 1.153 394 A HN 0.678 nan 8.150 nan 0.000 0.559 395 S N 0.223 115.913 115.700 -0.018 0.000 2.423 395 S HA -0.076 4.392 4.470 -0.002 0.000 0.231 395 S C 1.681 176.317 174.600 0.060 0.000 1.014 395 S CA 1.575 59.794 58.200 0.031 0.000 0.965 395 S CB 0.036 63.285 63.200 0.080 0.000 0.785 395 S HN 0.581 nan 8.310 nan 0.000 0.495 396 E N -0.067 120.168 120.200 0.059 0.000 2.756 396 E HA 0.238 4.587 4.350 -0.002 0.000 0.192 396 E C 1.698 178.358 176.600 0.101 0.000 1.022 396 E CA -0.011 56.448 56.400 0.098 0.000 1.224 396 E CB -0.695 29.059 29.700 0.090 0.000 1.252 396 E HN 0.188 nan 8.360 nan 0.000 0.494 397 L N 1.463 122.749 121.223 0.106 0.000 2.349 397 L HA -0.030 4.309 4.340 -0.002 0.000 0.220 397 L C 2.070 179.027 176.870 0.144 0.000 1.130 397 L CA 1.738 56.687 54.840 0.183 0.000 0.791 397 L CB -1.591 40.635 42.059 0.280 0.000 0.918 397 L HN 0.207 nan 8.230 nan 0.000 0.444 398 G N -1.536 107.210 108.800 -0.090 0.000 2.464 398 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.217 398 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.217 398 G C 1.666 176.511 174.900 -0.091 0.000 1.138 398 G CA -0.079 44.832 45.100 -0.315 0.000 0.793 398 G HN 0.169 nan 8.290 nan 0.000 0.539 399 R N 0.860 121.361 120.500 0.002 0.000 2.316 399 R HA 0.066 4.405 4.340 -0.002 0.000 0.202 399 R C 2.329 178.635 176.300 0.010 0.000 1.029 399 R CA 0.068 56.188 56.100 0.034 0.000 1.018 399 R CB -0.814 29.543 30.300 0.095 0.000 0.888 399 R HN 0.279 nan 8.270 nan 0.000 0.471 400 G N -0.208 108.632 108.800 0.065 0.000 3.026 400 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.208 400 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.208 400 G C 0.339 175.209 174.900 -0.050 0.000 1.169 400 G CA -0.133 44.981 45.100 0.023 0.000 0.788 400 G HN 0.272 nan 8.290 nan 0.000 0.533 401 R N -1.893 118.572 120.500 -0.058 0.000 4.010 401 R HA -0.166 4.173 4.340 -0.002 0.000 0.409 401 R C 0.946 177.184 176.300 -0.103 0.000 1.120 401 R CA 1.032 57.076 56.100 -0.094 0.000 1.244 401 R CB -1.829 28.381 30.300 -0.150 0.000 1.799 401 R HN 0.523 nan 8.270 nan 0.000 0.559 402 G N -0.702 108.038 108.800 -0.100 0.000 2.473 402 G HA2 0.656 4.614 3.960 -0.002 0.000 0.321 402 G HA3 0.656 4.614 3.960 -0.002 0.000 0.321 402 G C 0.158 175.192 174.900 0.223 0.000 1.200 402 G CA 0.091 45.141 45.100 -0.083 0.000 0.963 402 G HN 0.190 nan 8.290 nan 0.000 0.483 403 G N -0.579 108.319 108.800 0.163 0.000 2.736 403 G HA2 0.470 4.429 3.960 -0.002 0.000 0.229 403 G HA3 0.470 4.429 3.960 -0.002 0.000 0.229 403 G C 1.236 176.130 174.900 -0.010 0.000 1.380 403 G CA 0.370 45.501 45.100 0.051 0.000 1.040 403 G HN 1.000 nan 8.290 nan 0.000 0.568 404 G N -1.505 107.179 108.800 -0.194 0.000 2.402 404 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.216 404 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.216 404 G C 0.972 175.951 174.900 0.132 0.000 1.162 404 G CA 0.621 45.648 45.100 -0.122 0.000 0.777 404 G HN 0.601 nan 8.290 nan 0.000 0.539 408 T N -2.774 111.913 114.554 0.221 0.000 2.894 408 T HA 0.541 4.890 4.350 -0.002 0.000 0.309 408 T C -1.085 173.660 174.700 0.075 0.000 1.208 408 T CA -0.753 61.426 62.100 0.132 0.000 1.016 408 T CB 2.416 71.351 68.868 0.112 0.000 1.192 408 T HN 0.177 nan 8.240 nan 0.000 0.491 409 C N 3.806 123.153 119.300 0.078 0.000 2.816 409 C HA 0.531 4.989 4.460 -0.002 0.000 0.255 409 C C -2.717 172.324 174.990 0.085 0.000 1.141 409 C CA -1.802 57.288 59.018 0.119 0.000 1.554 409 C CB -0.875 26.990 27.740 0.209 0.000 1.778 409 C HN 0.737 nan 8.230 nan 0.000 0.429 410 P HA 0.030 nan 4.420 nan 0.000 0.253 410 P C 0.533 177.756 177.300 -0.128 0.000 1.159 410 P CA 1.061 64.134 63.100 -0.044 0.000 0.779 410 P CB 0.181 31.863 31.700 -0.029 0.000 0.745 411 I N 2.677 123.031 120.570 -0.361 0.000 2.927 411 I HA 0.015 4.183 4.170 -0.002 0.000 0.268 411 I C 0.377 176.018 176.117 -0.793 0.000 1.153 411 I CA 0.714 61.457 61.300 -0.928 0.000 1.459 411 I CB 0.506 38.060 38.000 -0.744 0.000 1.149 411 I HN 0.020 nan 8.210 nan 0.000 0.443 412 V N 2.031 121.677 119.914 -0.446 0.000 2.532 412 V HA 0.430 4.548 4.120 -0.002 0.000 0.294 412 V C -0.652 175.334 176.094 -0.179 0.000 1.036 412 V CA -0.594 61.516 62.300 -0.318 0.000 0.876 412 V CB 1.848 33.494 31.823 -0.295 0.000 1.012 412 V HN 0.247 nan 8.190 nan 0.000 0.432 413 R N 2.524 122.953 120.500 -0.118 0.000 2.584 413 R HA 0.514 4.853 4.340 -0.002 0.000 0.276 413 R C -1.512 174.819 176.300 0.051 0.000 1.046 413 R CA -0.623 55.449 56.100 -0.046 0.000 0.906 413 R CB 1.987 32.254 30.300 -0.055 0.000 1.215 413 R HN 0.580 nan 8.270 nan 0.000 0.449 414 D N 5.139 125.571 120.400 0.054 0.000 2.372 414 D HA 0.210 4.849 4.640 -0.002 0.000 0.243 414 D C -2.013 174.354 176.300 0.112 0.000 1.121 414 D CA -1.354 52.700 54.000 0.090 0.000 0.898 414 D CB 1.258 42.079 40.800 0.035 0.000 1.202 414 D HN 0.324 nan 8.370 nan 0.000 0.428 415 P HA 0.208 nan 4.420 nan 0.000 0.296 415 P C 0.444 177.778 177.300 0.057 0.000 1.295 415 P CA -0.028 63.146 63.100 0.123 0.000 0.754 415 P CB 0.843 32.581 31.700 0.065 0.000 1.311 416 I N -3.417 117.178 120.570 0.042 0.000 4.738 416 I HA 0.158 4.326 4.170 -0.002 0.000 0.315 416 I C 0.611 176.735 176.117 0.012 0.000 1.214 416 I CA 0.117 61.429 61.300 0.020 0.000 1.337 416 I CB -0.036 37.971 38.000 0.012 0.000 1.433 416 I HN 0.124 nan 8.210 nan 0.000 0.472 417 D N 0.000 120.408 120.400 0.014 0.000 6.856 417 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 417 D CA 0.000 54.003 54.000 0.005 0.000 0.868 417 D CB 0.000 40.804 40.800 0.007 0.000 0.688 417 D HN 0.000 nan 8.370 nan 0.000 0.683