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 1rxu_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.005 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 5 D N 1.064 121.467 120.400 0.004 0.000 2.346 5 D HA 0.194 4.835 4.640 0.001 0.000 0.206 5 D C 0.791 177.109 176.300 0.029 0.000 1.001 5 D CA 1.379 55.389 54.000 0.016 0.000 0.871 5 D CB 0.718 41.528 40.800 0.016 0.000 0.943 5 D HN 0.627 nan 8.370 nan 0.000 0.518 6 V N -2.380 117.550 119.914 0.026 0.000 2.914 6 V HA 0.389 4.510 4.120 0.001 0.000 0.314 6 V C 0.791 176.917 176.094 0.053 0.000 1.084 6 V CA -1.052 61.280 62.300 0.053 0.000 0.963 6 V CB 1.726 33.573 31.823 0.040 0.000 1.025 6 V HN -0.086 nan 8.190 nan 0.000 0.432 7 F N 0.889 120.801 119.950 -0.064 0.000 2.186 7 F HA -0.012 4.516 4.527 0.001 0.000 0.299 7 F C 1.928 177.548 175.800 -0.299 0.000 1.090 7 F CA 2.330 60.219 58.000 -0.185 0.000 1.307 7 F CB 0.225 39.087 39.000 -0.231 0.000 1.019 7 F HN 0.839 nan 8.300 nan 0.000 0.489 8 H N -1.149 117.815 119.070 -0.177 0.000 2.430 8 H HA 0.192 4.749 4.556 0.001 0.000 0.297 8 H C 2.029 177.231 175.328 -0.210 0.000 1.016 8 H CA 0.957 56.848 56.048 -0.261 0.000 1.294 8 H CB -0.192 29.420 29.762 -0.250 0.000 1.465 8 H HN 0.088 nan 8.280 nan 0.000 0.547 9 L N -0.124 121.051 121.223 -0.080 0.000 2.291 9 L HA 0.096 4.436 4.340 0.001 0.000 0.214 9 L C 0.986 177.928 176.870 0.119 0.000 1.120 9 L CA 0.758 55.600 54.840 0.002 0.000 0.799 9 L CB -0.493 41.537 42.059 -0.048 0.000 0.925 9 L HN 0.555 nan 8.230 nan 0.000 0.446 10 G N 1.423 110.205 108.800 -0.031 0.000 2.314 10 G HA2 -0.265 3.696 3.960 0.001 0.000 0.292 10 G HA3 -0.265 3.696 3.960 0.001 0.000 0.292 10 G C -0.240 174.700 174.900 0.066 0.000 1.059 10 G CA 0.116 45.195 45.100 -0.034 0.000 0.982 10 G HN 0.260 nan 8.290 nan 0.000 0.505 11 L N -0.407 120.835 121.223 0.031 0.000 2.333 11 L HA 0.897 5.237 4.340 0.001 0.000 0.263 11 L C 0.656 177.535 176.870 0.015 0.000 1.014 11 L CA -0.630 54.228 54.840 0.030 0.000 0.820 11 L CB 2.461 44.542 42.059 0.036 0.000 1.352 11 L HN 0.375 nan 8.230 nan 0.000 0.421 12 T N -3.496 111.065 114.554 0.012 0.000 2.908 12 T HA 0.306 4.656 4.350 0.001 0.000 0.290 12 T C 0.547 175.252 174.700 0.009 0.000 1.034 12 T CA -0.846 61.259 62.100 0.009 0.000 1.010 12 T CB 2.086 70.956 68.868 0.004 0.000 1.068 12 T HN 0.637 nan 8.240 nan 0.000 0.481 13 K N 0.951 121.357 120.400 0.009 0.000 2.160 13 K HA -0.204 4.116 4.320 0.001 0.000 0.206 13 K C 2.036 178.639 176.600 0.004 0.000 1.047 13 K CA 1.604 57.896 56.287 0.008 0.000 0.930 13 K CB -0.202 32.304 32.500 0.009 0.000 0.720 13 K HN 0.708 nan 8.250 nan 0.000 0.450 14 N N 0.357 119.058 118.700 0.002 0.000 2.309 14 N HA -0.147 4.594 4.740 0.001 0.000 0.182 14 N C 0.826 176.333 175.510 -0.004 0.000 1.018 14 N CA 1.008 54.057 53.050 -0.002 0.000 0.876 14 N CB 0.069 38.555 38.487 -0.003 0.000 0.972 14 N HN 0.237 nan 8.380 nan 0.000 0.434 15 D N 0.700 121.098 120.400 -0.004 0.000 2.178 15 D HA -0.106 4.535 4.640 0.001 0.000 0.201 15 D C 1.803 178.100 176.300 -0.005 0.000 0.980 15 D CA 0.579 54.575 54.000 -0.008 0.000 0.842 15 D CB 0.051 40.848 40.800 -0.006 0.000 0.948 15 D HN 0.261 nan 8.370 nan 0.000 0.472 16 L N 0.073 121.295 121.223 -0.001 0.000 2.240 16 L HA 0.005 4.346 4.340 0.001 0.000 0.211 16 L C 0.803 177.671 176.870 -0.004 0.000 1.106 16 L CA 0.686 55.526 54.840 -0.000 0.000 0.793 16 L CB -0.345 41.713 42.059 -0.001 0.000 0.927 16 L HN -0.018 nan 8.230 nan 0.000 0.446 17 Q N -0.467 119.331 119.800 -0.004 0.000 2.468 17 Q HA -0.248 4.093 4.340 0.001 0.000 0.289 17 Q C 1.002 176.998 176.000 -0.006 0.000 1.299 17 Q CA 0.372 56.172 55.803 -0.005 0.000 0.838 17 Q CB -1.647 27.088 28.738 -0.005 0.000 1.195 17 Q HN 0.618 nan 8.270 nan 0.000 0.456 18 G N -2.263 106.533 108.800 -0.007 0.000 2.148 18 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 18 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 18 G C 0.268 175.158 174.900 -0.017 0.000 0.981 18 G CA 0.193 45.287 45.100 -0.010 0.000 0.670 18 G HN 1.183 nan 8.290 nan 0.000 0.528 19 A N -0.077 122.732 122.820 -0.019 0.000 2.531 19 A HA 0.596 4.917 4.320 0.001 0.000 0.236 19 A C 1.493 179.047 177.584 -0.050 0.000 1.062 19 A CA 1.754 53.773 52.037 -0.031 0.000 0.760 19 A CB 0.252 19.236 19.000 -0.027 0.000 0.995 19 A HN 1.550 nan 8.150 nan 0.000 0.501 20 T N 0.030 114.542 114.554 -0.069 0.000 3.016 20 T HA 0.357 4.707 4.350 0.001 0.000 0.271 20 T C 0.172 174.768 174.700 -0.172 0.000 0.968 20 T CA 0.052 62.092 62.100 -0.101 0.000 0.891 20 T CB -0.363 68.464 68.868 -0.068 0.000 1.149 20 T HN 0.499 nan 8.240 nan 0.000 0.524 21 L N 1.780 122.911 121.223 -0.154 0.000 2.334 21 L HA 0.859 5.200 4.340 0.001 0.000 0.276 21 L C -1.316 175.441 176.870 -0.188 0.000 1.014 21 L CA -0.946 53.780 54.840 -0.191 0.000 0.815 21 L CB 1.725 43.718 42.059 -0.109 0.000 1.268 21 L HN 0.222 nan 8.230 nan 0.000 0.428 22 A N 5.802 128.471 122.820 -0.251 0.000 2.359 22 A HA 0.638 4.959 4.320 0.001 0.000 0.303 22 A C -0.902 176.664 177.584 -0.031 0.000 1.066 22 A CA -0.538 51.422 52.037 -0.128 0.000 0.730 22 A CB 0.924 19.841 19.000 -0.139 0.000 1.211 22 A HN 0.667 nan 8.150 nan 0.000 0.439 23 I N 2.772 123.349 120.570 0.012 0.000 2.371 23 I HA 0.315 4.486 4.170 0.001 0.000 0.290 23 I C -0.015 176.147 176.117 0.075 0.000 1.028 23 I CA -0.438 60.886 61.300 0.039 0.000 1.345 23 I CB 1.504 39.516 38.000 0.020 0.000 1.407 23 I HN 0.464 nan 8.210 nan 0.000 0.501 24 V N 5.849 125.821 119.914 0.097 0.000 2.276 24 V HA 0.486 4.606 4.120 0.001 0.000 0.268 24 V C -2.476 173.663 176.094 0.075 0.000 1.032 24 V CA -1.911 60.457 62.300 0.114 0.000 0.810 24 V CB 0.371 32.296 31.823 0.170 0.000 1.060 24 V HN 0.467 nan 8.190 nan 0.000 0.446 25 P HA 0.331 nan 4.420 nan 0.000 0.276 25 P C 0.848 178.167 177.300 0.032 0.000 1.261 25 P CA 0.326 63.444 63.100 0.030 0.000 0.800 25 P CB 1.766 33.472 31.700 0.009 0.000 1.066 26 G N -0.621 108.187 108.800 0.014 0.000 2.490 26 G HA2 -0.032 3.928 3.960 0.001 0.000 0.211 26 G HA3 -0.032 3.928 3.960 0.001 0.000 0.211 26 G C 0.187 175.078 174.900 -0.016 0.000 1.159 26 G CA 0.360 45.462 45.100 0.004 0.000 0.819 26 G HN 0.519 nan 8.290 nan 0.000 0.539 27 D N 0.643 121.031 120.400 -0.021 0.000 2.312 27 D HA 0.292 4.933 4.640 0.001 0.000 0.252 27 D C -1.489 174.794 176.300 -0.028 0.000 1.150 27 D CA -2.377 51.603 54.000 -0.034 0.000 0.870 27 D CB 1.982 42.761 40.800 -0.035 0.000 1.153 27 D HN -0.039 nan 8.370 nan 0.000 0.457 28 P HA -0.049 nan 4.420 nan 0.000 0.222 28 P C 0.422 177.711 177.300 -0.017 0.000 1.147 28 P CA 0.691 63.785 63.100 -0.009 0.000 0.790 28 P CB 0.348 32.039 31.700 -0.015 0.000 0.780 29 D N -1.034 119.346 120.400 -0.034 0.000 2.277 29 D HA -0.059 4.582 4.640 0.001 0.000 0.208 29 D C 1.840 178.093 176.300 -0.079 0.000 0.962 29 D CA 0.594 54.566 54.000 -0.047 0.000 0.865 29 D CB -0.184 40.592 40.800 -0.040 0.000 0.939 29 D HN 0.190 nan 8.370 nan 0.000 0.510 30 R N 0.736 121.193 120.500 -0.072 0.000 2.307 30 R HA -0.004 4.337 4.340 0.001 0.000 0.199 30 R C 1.884 178.104 176.300 -0.134 0.000 1.000 30 R CA 0.073 56.120 56.100 -0.087 0.000 1.023 30 R CB 0.209 30.476 30.300 -0.054 0.000 0.908 30 R HN -0.031 nan 8.270 nan 0.000 0.473 31 V N 0.712 120.536 119.914 -0.149 0.000 2.244 31 V HA -0.245 3.876 4.120 0.001 0.000 0.244 31 V C 2.314 178.119 176.094 -0.483 0.000 1.042 31 V CA 2.112 64.290 62.300 -0.203 0.000 1.006 31 V CB -0.507 31.268 31.823 -0.080 0.000 0.641 31 V HN 0.437 nan 8.190 nan 0.000 0.446 32 E N 0.383 120.132 120.200 -0.752 0.000 2.051 32 E HA -0.316 4.035 4.350 0.001 0.000 0.192 32 E C 2.240 178.464 176.600 -0.625 0.000 0.991 32 E CA 1.633 57.313 56.400 -1.199 0.000 0.799 32 E CB -0.061 29.020 29.700 -1.030 0.000 0.748 32 E HN 0.416 nan 8.360 nan 0.000 0.449 33 K N 0.508 120.688 120.400 -0.367 0.000 2.107 33 K HA -0.172 4.149 4.320 0.001 0.000 0.211 33 K C 2.019 178.509 176.600 -0.183 0.000 1.049 33 K CA 1.764 57.920 56.287 -0.219 0.000 0.927 33 K CB -0.265 32.147 32.500 -0.147 0.000 0.714 33 K HN 0.245 nan 8.250 nan 0.000 0.452 34 I N -0.585 119.874 120.570 -0.185 0.000 2.277 34 I HA -0.188 3.983 4.170 0.001 0.000 0.243 34 I C 2.162 178.205 176.117 -0.124 0.000 1.094 34 I CA 0.988 62.215 61.300 -0.122 0.000 1.393 34 I CB -0.282 37.667 38.000 -0.086 0.000 1.078 34 I HN 0.143 nan 8.210 nan 0.000 0.417 35 A N 0.861 123.565 122.820 -0.192 0.000 1.948 35 A HA -0.233 4.087 4.320 0.001 0.000 0.220 35 A C 2.507 180.044 177.584 -0.079 0.000 1.177 35 A CA 1.961 53.931 52.037 -0.111 0.000 0.636 35 A CB -0.912 18.010 19.000 -0.130 0.000 0.815 35 A HN 0.438 nan 8.150 nan 0.000 0.449 36 A N -0.542 122.185 122.820 -0.155 0.000 2.024 36 A HA -0.030 4.290 4.320 0.001 0.000 0.220 36 A C 1.897 179.455 177.584 -0.043 0.000 1.164 36 A CA 1.343 53.327 52.037 -0.089 0.000 0.643 36 A CB -0.446 18.480 19.000 -0.122 0.000 0.806 36 A HN 0.438 nan 8.150 nan 0.000 0.451 37 L N -1.153 120.041 121.223 -0.048 0.000 2.633 37 L HA 0.030 4.371 4.340 0.001 0.000 0.235 37 L C 0.866 177.730 176.870 -0.011 0.000 1.163 37 L CA 0.781 55.605 54.840 -0.027 0.000 0.859 37 L CB -0.816 41.225 42.059 -0.029 0.000 0.973 37 L HN 0.517 nan 8.230 nan 0.000 0.451 38 M N -1.667 117.932 119.600 -0.002 0.000 2.821 38 M HA 0.335 4.816 4.480 0.001 0.000 0.294 38 M C -0.665 175.650 176.300 0.025 0.000 1.195 38 M CA -0.899 54.408 55.300 0.013 0.000 0.784 38 M CB 1.332 33.944 32.600 0.019 0.000 1.755 38 M HN -0.195 nan 8.290 nan 0.000 0.477 39 D N 1.253 121.670 120.400 0.029 0.000 2.253 39 D HA 0.212 4.852 4.640 0.001 0.000 0.249 39 D C -0.399 175.931 176.300 0.050 0.000 1.049 39 D CA -0.122 53.898 54.000 0.033 0.000 0.929 39 D CB 0.808 41.622 40.800 0.023 0.000 1.176 39 D HN 0.406 nan 8.370 nan 0.000 0.437 40 K N -0.757 119.675 120.400 0.052 0.000 3.451 40 K HA -0.148 4.172 4.320 0.001 0.000 0.273 40 K C -2.454 174.204 176.600 0.097 0.000 0.944 40 K CA 0.171 56.494 56.287 0.059 0.000 0.734 40 K CB -1.808 30.715 32.500 0.038 0.000 1.437 40 K HN 0.324 nan 8.250 nan 0.000 0.454 41 P HA 0.216 nan 4.420 nan 0.000 0.276 41 P C -0.349 177.124 177.300 0.289 0.000 1.243 41 P CA -0.332 62.951 63.100 0.305 0.000 0.768 41 P CB 1.092 33.001 31.700 0.348 0.000 0.856 42 V N 4.145 124.155 119.914 0.159 0.000 2.686 42 V HA 0.280 4.401 4.120 0.001 0.000 0.306 42 V C 0.116 175.737 176.094 -0.788 0.000 1.065 42 V CA -0.897 61.255 62.300 -0.248 0.000 0.894 42 V CB 2.219 33.960 31.823 -0.136 0.000 1.004 42 V HN 0.415 nan 8.190 nan 0.000 0.424 43 K N 4.017 123.533 120.400 -1.475 0.000 2.322 43 K HA 0.401 4.721 4.320 0.001 0.000 0.283 43 K C 0.251 176.432 176.600 -0.698 0.000 1.042 43 K CA -0.186 55.091 56.287 -1.684 0.000 0.958 43 K CB 0.781 32.464 32.500 -1.363 0.000 0.984 43 K HN 0.653 nan 8.250 nan 0.000 0.473 44 L N 2.550 123.491 121.223 -0.469 0.000 2.347 44 L HA 0.329 4.669 4.340 0.001 0.000 0.196 44 L C 0.483 177.271 176.870 -0.137 0.000 1.072 44 L CA 0.194 54.908 54.840 -0.210 0.000 0.817 44 L CB 0.334 42.336 42.059 -0.096 0.000 1.029 44 L HN 0.777 nan 8.230 nan 0.000 0.478 45 A N -1.129 121.629 122.820 -0.103 0.000 2.610 45 A HA 0.613 4.934 4.320 0.001 0.000 0.291 45 A C -1.169 176.362 177.584 -0.089 0.000 1.086 45 A CA -0.273 51.717 52.037 -0.078 0.000 0.677 45 A CB 1.810 20.845 19.000 0.059 0.000 1.278 45 A HN -0.114 nan 8.150 nan 0.000 0.414 46 S N 0.762 116.295 115.700 -0.279 0.000 2.737 46 S HA 0.632 5.103 4.470 0.001 0.000 0.269 46 S C -1.676 172.645 174.600 -0.464 0.000 1.150 46 S CA -0.490 57.587 58.200 -0.204 0.000 1.077 46 S CB 0.252 63.391 63.200 -0.102 0.000 1.075 46 S HN 0.720 nan 8.310 nan 0.000 0.476 47 H N 3.227 122.370 119.070 0.121 0.000 2.771 47 H HA 0.539 5.096 4.556 0.001 0.000 0.361 47 H C 0.586 176.006 175.328 0.154 0.000 1.108 47 H CA -0.463 55.655 56.048 0.117 0.000 1.201 47 H CB 1.627 31.457 29.762 0.113 0.000 1.681 47 H HN 0.760 nan 8.280 nan 0.000 0.534 48 R N 0.418 121.026 120.500 0.180 0.000 3.750 48 R HA -0.242 4.099 4.340 0.001 0.000 0.495 48 R C 1.261 177.491 176.300 -0.117 0.000 0.241 48 R CA 1.979 58.102 56.100 0.038 0.000 1.551 48 R CB -0.682 29.670 30.300 0.087 0.000 0.956 48 R HN 0.803 nan 8.270 nan 0.000 0.584 49 E N 1.548 121.500 120.200 -0.413 0.000 2.502 49 E HA -0.032 4.319 4.350 0.001 0.000 0.194 49 E C -0.259 176.064 176.600 -0.462 0.000 1.062 49 E CA 0.718 56.834 56.400 -0.473 0.000 0.867 49 E CB 0.070 29.429 29.700 -0.567 0.000 0.888 49 E HN 0.295 nan 8.360 nan 0.000 0.510 50 F N 1.899 121.891 119.950 0.070 0.000 2.313 50 F HA 0.307 4.834 4.527 0.001 0.000 0.369 50 F C 0.201 176.052 175.800 0.085 0.000 1.109 50 F CA -0.534 57.516 58.000 0.084 0.000 1.132 50 F CB 1.388 40.453 39.000 0.107 0.000 1.291 50 F HN -0.326 nan 8.300 nan 0.000 0.496 51 T N 1.988 116.677 114.554 0.226 0.000 2.771 51 T HA 0.520 4.870 4.350 0.001 0.000 0.281 51 T C -0.083 174.774 174.700 0.262 0.000 0.982 51 T CA -0.567 61.658 62.100 0.209 0.000 0.978 51 T CB 1.226 70.204 68.868 0.183 0.000 0.930 51 T HN 0.397 nan 8.240 nan 0.000 0.447 52 T N 3.305 118.011 114.554 0.253 0.000 2.812 52 T HA 0.497 4.847 4.350 0.001 0.000 0.282 52 T C -1.184 173.670 174.700 0.256 0.000 0.990 52 T CA -0.618 61.626 62.100 0.241 0.000 0.960 52 T CB 0.738 69.695 68.868 0.148 0.000 0.948 52 T HN 0.464 nan 8.240 nan 0.000 0.438 53 W N 1.776 123.093 121.300 0.027 0.000 2.761 53 W HA 0.653 5.313 4.660 0.001 0.000 0.340 53 W C 0.182 176.708 176.519 0.012 0.000 1.072 53 W CA -1.069 56.285 57.345 0.015 0.000 1.215 53 W CB 1.374 30.840 29.460 0.011 0.000 1.420 53 W HN 0.381 nan 8.180 nan 0.000 0.519 54 R N 1.619 122.229 120.500 0.183 0.000 2.604 54 R HA 0.887 5.227 4.340 0.001 0.000 0.287 54 R C -0.604 175.790 176.300 0.157 0.000 0.970 54 R CA -0.349 55.824 56.100 0.123 0.000 0.946 54 R CB 1.457 31.782 30.300 0.043 0.000 1.127 54 R HN 0.644 nan 8.270 nan 0.000 0.473 55 A N 2.318 125.206 122.820 0.113 0.000 2.533 55 A HA 0.477 4.797 4.320 0.001 0.000 0.293 55 A C -1.569 176.047 177.584 0.054 0.000 1.228 55 A CA -0.689 51.407 52.037 0.098 0.000 0.689 55 A CB 1.740 20.804 19.000 0.106 0.000 1.303 55 A HN 0.694 nan 8.150 nan 0.000 0.444 56 E N -0.465 119.760 120.200 0.042 0.000 2.222 56 E HA 0.569 4.920 4.350 0.001 0.000 0.267 56 E C -2.110 174.500 176.600 0.018 0.000 0.884 56 E CA -0.625 55.789 56.400 0.025 0.000 0.764 56 E CB 2.053 31.766 29.700 0.022 0.000 1.169 56 E HN 0.391 nan 8.360 nan 0.000 0.413 57 L N 4.013 125.242 121.223 0.009 0.000 2.372 57 L HA 0.273 4.613 4.340 0.001 0.000 0.274 57 L C -1.040 175.830 176.870 0.001 0.000 0.988 57 L CA -0.097 54.745 54.840 0.004 0.000 0.833 57 L CB 1.351 43.410 42.059 0.000 0.000 1.236 57 L HN 0.545 nan 8.230 nan 0.000 0.410 58 D N 4.327 124.728 120.400 0.001 0.000 2.701 58 D HA -0.208 4.433 4.640 0.001 0.000 0.235 58 D C 1.141 177.442 176.300 0.001 0.000 1.155 58 D CA 1.532 55.532 54.000 0.000 0.000 0.649 58 D CB -0.932 39.867 40.800 -0.002 0.000 1.050 58 D HN 1.143 nan 8.370 nan 0.000 0.425 59 G N -0.802 107.999 108.800 0.003 0.000 2.148 59 G HA2 -0.344 3.617 3.960 0.001 0.000 0.254 59 G HA3 -0.344 3.617 3.960 0.001 0.000 0.254 59 G C 0.180 175.081 174.900 0.002 0.000 0.981 59 G CA 0.677 45.779 45.100 0.003 0.000 0.670 59 G HN 0.445 nan 8.290 nan 0.000 0.528 60 K N 0.321 120.721 120.400 0.001 0.000 2.316 60 K HA 0.474 4.794 4.320 0.001 0.000 0.251 60 K C -2.896 173.703 176.600 -0.001 0.000 0.934 60 K CA -2.050 54.235 56.287 -0.002 0.000 0.802 60 K CB 2.699 35.195 32.500 -0.007 0.000 1.171 60 K HN -0.059 nan 8.250 nan 0.000 0.426 61 P HA 0.136 nan 4.420 nan 0.000 0.271 61 P C -0.798 176.499 177.300 -0.005 0.000 1.216 61 P CA -0.323 62.778 63.100 0.001 0.000 0.771 61 P CB 0.674 32.373 31.700 -0.002 0.000 0.864 62 V N 4.850 124.768 119.914 0.006 0.000 2.841 62 V HA 0.376 4.497 4.120 0.001 0.000 0.310 62 V C -0.169 175.938 176.094 0.022 0.000 1.090 62 V CA -0.699 61.602 62.300 0.001 0.000 0.930 62 V CB 2.329 34.154 31.823 0.004 0.000 1.014 62 V HN 0.384 nan 8.190 nan 0.000 0.425 63 I N 4.243 124.819 120.570 0.010 0.000 2.392 63 I HA 0.475 4.646 4.170 0.001 0.000 0.295 63 I C -0.271 175.883 176.117 0.061 0.000 0.985 63 I CA -0.488 60.838 61.300 0.044 0.000 1.221 63 I CB 1.896 39.911 38.000 0.025 0.000 1.366 63 I HN 0.249 nan 8.210 nan 0.000 0.467 64 V N 5.561 125.542 119.914 0.111 0.000 2.417 64 V HA 0.419 4.540 4.120 0.001 0.000 0.291 64 V C -0.272 175.911 176.094 0.148 0.000 1.024 64 V CA -0.476 61.888 62.300 0.105 0.000 0.861 64 V CB 1.963 33.831 31.823 0.076 0.000 0.985 64 V HN 0.899 nan 8.190 nan 0.000 0.436 65 C N 5.013 124.395 119.300 0.137 0.000 2.551 65 C HA 0.678 5.138 4.460 0.001 0.000 0.332 65 C C 0.462 175.555 174.990 0.171 0.000 1.139 65 C CA -0.424 58.698 59.018 0.173 0.000 1.328 65 C CB 1.050 28.897 27.740 0.179 0.000 1.903 65 C HN 1.054 nan 8.230 nan 0.000 0.459 66 S N 3.378 119.185 115.700 0.178 0.000 2.580 66 S HA 0.395 4.865 4.470 0.001 0.000 0.274 66 S C 0.914 175.639 174.600 0.210 0.000 1.329 66 S CA 0.413 58.696 58.200 0.138 0.000 1.036 66 S CB 1.345 64.589 63.200 0.073 0.000 0.919 66 S HN 1.045 nan 8.310 nan 0.000 0.515 67 T N -1.169 113.464 114.554 0.131 0.000 2.990 67 T HA 0.533 4.884 4.350 0.001 0.000 0.249 67 T C 1.188 175.891 174.700 0.004 0.000 1.039 67 T CA 0.292 62.490 62.100 0.163 0.000 1.036 67 T CB -0.853 68.082 68.868 0.111 0.000 0.994 67 T HN 1.948 nan 8.240 nan 0.000 0.489 68 G N 1.500 110.255 108.800 -0.076 0.000 2.796 68 G HA2 -0.105 3.856 3.960 0.001 0.000 0.571 68 G HA3 -0.105 3.856 3.960 0.001 0.000 0.571 68 G C -0.625 174.236 174.900 -0.065 0.000 1.370 68 G CA -0.570 44.450 45.100 -0.134 0.000 0.856 68 G HN 0.630 nan 8.290 nan 0.000 0.538 69 I N 2.254 122.784 120.570 -0.066 0.000 2.416 69 I HA 0.503 4.673 4.170 0.001 0.000 0.288 69 I C 1.168 177.273 176.117 -0.020 0.000 1.051 69 I CA 1.349 62.627 61.300 -0.035 0.000 1.375 69 I CB 0.483 38.457 38.000 -0.043 0.000 1.407 69 I HN 1.989 nan 8.210 nan 0.000 0.516 70 G N 3.990 112.788 108.800 -0.004 0.000 2.612 70 G HA2 -0.065 3.896 3.960 0.001 0.000 0.686 70 G HA3 -0.065 3.896 3.960 0.001 0.000 0.686 70 G C 0.502 175.405 174.900 0.006 0.000 1.274 70 G CA -0.495 44.607 45.100 0.002 0.000 0.849 70 G HN 0.894 nan 8.290 nan 0.000 0.595 71 G N 0.496 109.298 108.800 0.004 0.000 2.545 71 G HA2 0.007 3.967 3.960 0.001 0.000 0.217 71 G HA3 0.007 3.967 3.960 0.001 0.000 0.217 71 G C 0.182 175.087 174.900 0.010 0.000 1.218 71 G CA 2.344 47.446 45.100 0.003 0.000 0.787 71 G HN 0.727 nan 8.290 nan 0.000 0.571 72 P HA -0.187 nan 4.420 nan 0.000 0.213 72 P C 2.545 179.874 177.300 0.047 0.000 1.176 72 P CA 2.830 65.934 63.100 0.006 0.000 0.919 72 P CB -0.369 31.330 31.700 -0.002 0.000 0.791 73 S N -2.086 113.656 115.700 0.071 0.000 2.399 73 S HA -0.149 4.321 4.470 0.001 0.000 0.231 73 S C 1.947 176.684 174.600 0.229 0.000 1.022 73 S CA 1.953 60.263 58.200 0.183 0.000 0.983 73 S CB -2.001 61.250 63.200 0.085 0.000 0.803 73 S HN 0.121 nan 8.310 nan 0.000 0.480 74 T N 3.093 117.714 114.554 0.111 0.000 2.684 74 T HA -0.146 4.204 4.350 0.001 0.000 0.267 74 T C 2.333 177.036 174.700 0.005 0.000 1.036 74 T CA 2.041 64.180 62.100 0.066 0.000 1.148 74 T CB -0.860 68.011 68.868 0.005 0.000 0.863 74 T HN 0.803 nan 8.240 nan 0.000 0.436 75 S N 1.245 116.948 115.700 0.005 0.000 2.419 75 S HA -0.065 4.406 4.470 0.001 0.000 0.235 75 S C 2.059 176.663 174.600 0.007 0.000 1.019 75 S CA 0.851 59.058 58.200 0.011 0.000 0.982 75 S CB -0.787 62.514 63.200 0.168 0.000 0.789 75 S HN 0.531 nan 8.310 nan 0.000 0.490 76 I N 2.024 122.582 120.570 -0.020 0.000 2.162 76 I HA -0.069 4.102 4.170 0.001 0.000 0.238 76 I C 3.185 179.178 176.117 -0.208 0.000 1.076 76 I CA 1.069 62.280 61.300 -0.148 0.000 1.353 76 I CB -1.002 36.811 38.000 -0.311 0.000 1.063 76 I HN 0.435 nan 8.210 nan 0.000 0.408 77 A N 0.838 123.546 122.820 -0.185 0.000 1.892 77 A HA -0.179 4.142 4.320 0.001 0.000 0.218 77 A C 2.439 179.994 177.584 -0.049 0.000 1.188 77 A CA 2.083 54.027 52.037 -0.156 0.000 0.631 77 A CB -1.079 17.981 19.000 0.100 0.000 0.822 77 A HN 0.260 nan 8.150 nan 0.000 0.447 78 V N 0.115 119.964 119.914 -0.109 0.000 2.295 78 V HA -0.258 3.863 4.120 0.001 0.000 0.246 78 V C 2.625 178.635 176.094 -0.139 0.000 1.049 78 V CA 2.476 64.603 62.300 -0.288 0.000 1.024 78 V CB -0.838 30.620 31.823 -0.607 0.000 0.648 78 V HN 0.765 nan 8.190 nan 0.000 0.447 79 E N 1.037 121.182 120.200 -0.091 0.000 2.049 79 E HA -0.267 4.083 4.350 0.001 0.000 0.198 79 E C 2.075 178.699 176.600 0.040 0.000 1.007 79 E CA 2.216 58.616 56.400 -0.000 0.000 0.809 79 E CB -0.350 29.378 29.700 0.046 0.000 0.749 79 E HN 0.698 nan 8.360 nan 0.000 0.450 80 E N -0.220 119.990 120.200 0.017 0.000 2.152 80 E HA -0.088 4.263 4.350 0.001 0.000 0.192 80 E C 2.318 178.957 176.600 0.065 0.000 0.983 80 E CA 0.857 57.275 56.400 0.031 0.000 0.818 80 E CB -0.125 29.568 29.700 -0.012 0.000 0.758 80 E HN 0.312 nan 8.360 nan 0.000 0.467 81 L N 0.664 121.954 121.223 0.112 0.000 2.141 81 L HA -0.131 4.210 4.340 0.001 0.000 0.209 81 L C 2.533 179.519 176.870 0.194 0.000 1.094 81 L CA 0.778 55.721 54.840 0.170 0.000 0.763 81 L CB -0.342 41.896 42.059 0.298 0.000 0.908 81 L HN 0.134 nan 8.230 nan 0.000 0.437 82 A N -0.524 122.454 122.820 0.262 0.000 1.898 82 A HA -0.223 4.098 4.320 0.001 0.000 0.216 82 A C 2.209 179.862 177.584 0.114 0.000 1.181 82 A CA 1.270 53.442 52.037 0.224 0.000 0.620 82 A CB -0.392 18.733 19.000 0.208 0.000 0.819 82 A HN 0.443 nan 8.150 nan 0.000 0.442 83 Q N -1.032 118.822 119.800 0.089 0.000 2.135 83 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 83 Q C 1.344 177.374 176.000 0.049 0.000 0.981 83 Q CA 1.081 56.921 55.803 0.061 0.000 0.856 83 Q CB -0.248 28.523 28.738 0.055 0.000 0.902 83 Q HN 0.462 nan 8.270 nan 0.000 0.425 84 L N -1.127 120.126 121.223 0.051 0.000 2.599 84 L HA 0.091 4.432 4.340 0.001 0.000 0.230 84 L C 1.328 178.211 176.870 0.022 0.000 1.141 84 L CA 1.539 56.399 54.840 0.033 0.000 0.877 84 L CB -0.112 41.967 42.059 0.032 0.000 1.009 84 L HN 0.414 nan 8.230 nan 0.000 0.447 85 G N -1.503 107.313 108.800 0.028 0.000 2.192 85 G HA2 -0.181 3.780 3.960 0.001 0.000 0.193 85 G HA3 -0.181 3.780 3.960 0.001 0.000 0.193 85 G C 0.404 175.291 174.900 -0.022 0.000 0.999 85 G CA -0.403 44.702 45.100 0.009 0.000 0.659 85 G HN 0.088 nan 8.290 nan 0.000 0.503 86 I N 1.051 121.595 120.570 -0.043 0.000 2.618 86 I HA 0.293 4.464 4.170 0.001 0.000 0.284 86 I C 1.322 177.329 176.117 -0.182 0.000 1.146 86 I CA 0.267 61.447 61.300 -0.199 0.000 1.425 86 I CB 1.024 38.801 38.000 -0.372 0.000 1.383 86 I HN 0.066 nan 8.210 nan 0.000 0.562 87 R N 2.904 123.267 120.500 -0.229 0.000 2.453 87 R HA 0.189 4.530 4.340 0.001 0.000 0.233 87 R C -0.092 176.149 176.300 -0.099 0.000 0.895 87 R CA 0.293 56.346 56.100 -0.078 0.000 1.028 87 R CB 0.399 30.683 30.300 -0.027 0.000 1.255 87 R HN 0.532 nan 8.270 nan 0.000 0.571 88 T N 1.234 115.609 114.554 -0.299 0.000 2.824 88 T HA 0.595 4.946 4.350 0.001 0.000 0.282 88 T C -0.871 173.585 174.700 -0.406 0.000 0.993 88 T CA -0.286 61.703 62.100 -0.185 0.000 0.967 88 T CB 1.294 70.101 68.868 -0.102 0.000 0.960 88 T HN -0.157 nan 8.240 nan 0.000 0.441 89 F N 2.565 122.512 119.950 -0.005 0.000 2.477 89 F HA 0.530 5.058 4.527 0.002 0.000 0.335 89 F C -0.209 175.586 175.800 -0.007 0.000 1.130 89 F CA -1.053 56.943 58.000 -0.005 0.000 0.948 89 F CB 1.302 40.294 39.000 -0.013 0.000 1.154 89 F HN 0.189 nan 8.300 nan 0.000 0.439 90 L N 4.408 125.707 121.223 0.127 0.000 2.294 90 L HA 0.511 4.852 4.340 0.001 0.000 0.283 90 L C 0.032 176.949 176.870 0.080 0.000 1.015 90 L CA -0.644 54.242 54.840 0.077 0.000 0.831 90 L CB 1.637 43.713 42.059 0.028 0.000 1.217 90 L HN 0.607 nan 8.230 nan 0.000 0.420 91 R N 3.908 124.447 120.500 0.066 0.000 2.308 91 R HA 0.450 4.790 4.340 0.001 0.000 0.305 91 R C -0.889 175.428 176.300 0.027 0.000 1.053 91 R CA -0.432 55.698 56.100 0.049 0.000 0.957 91 R CB 1.198 31.520 30.300 0.036 0.000 1.022 91 R HN 0.466 nan 8.270 nan 0.000 0.461 92 I N 4.102 124.686 120.570 0.024 0.000 2.418 92 I HA 0.507 4.678 4.170 0.001 0.000 0.287 92 I C -0.614 175.510 176.117 0.011 0.000 1.008 92 I CA -0.028 61.279 61.300 0.012 0.000 1.104 92 I CB 1.318 39.322 38.000 0.007 0.000 1.264 92 I HN 0.838 nan 8.210 nan 0.000 0.438 93 G N 4.615 113.420 108.800 0.008 0.000 2.818 93 G HA2 0.700 4.661 3.960 0.001 0.000 0.286 93 G HA3 0.700 4.661 3.960 0.001 0.000 0.286 93 G C -1.002 173.905 174.900 0.012 0.000 1.364 93 G CA -0.421 44.685 45.100 0.010 0.000 0.938 93 G HN 0.585 nan 8.290 nan 0.000 0.490 94 T N -2.714 111.851 114.554 0.018 0.000 2.885 94 T HA 0.736 5.087 4.350 0.001 0.000 0.285 94 T C -0.417 174.302 174.700 0.032 0.000 1.019 94 T CA -0.652 61.463 62.100 0.025 0.000 1.010 94 T CB 2.052 70.936 68.868 0.028 0.000 1.022 94 T HN 0.825 nan 8.240 nan 0.000 0.466 95 T N 0.203 114.774 114.554 0.029 0.000 2.843 95 T HA 0.694 5.045 4.350 0.001 0.000 0.302 95 T C -0.440 174.274 174.700 0.023 0.000 1.232 95 T CA -0.429 61.687 62.100 0.027 0.000 1.009 95 T CB 1.424 70.297 68.868 0.010 0.000 1.254 95 T HN 1.150 nan 8.240 nan 0.000 0.504 96 G N 1.454 110.268 108.800 0.022 0.000 2.335 96 G HA2 0.639 4.600 3.960 0.001 0.000 0.314 96 G HA3 0.639 4.600 3.960 0.001 0.000 0.314 96 G C 0.005 174.905 174.900 -0.001 0.000 1.129 96 G CA -0.240 44.868 45.100 0.015 0.000 0.912 96 G HN 0.987 nan 8.290 nan 0.000 0.443 97 A N 2.062 124.862 122.820 -0.034 0.000 2.425 97 A HA 0.497 4.818 4.320 0.001 0.000 0.249 97 A C 1.138 178.677 177.584 -0.075 0.000 1.084 97 A CA -0.276 51.709 52.037 -0.087 0.000 0.781 97 A CB 0.192 19.115 19.000 -0.128 0.000 1.019 97 A HN 1.269 nan 8.150 nan 0.000 0.490 98 I N -1.942 118.559 120.570 -0.115 0.000 4.082 98 I HA 0.222 4.393 4.170 0.001 0.000 0.337 98 I C -0.001 176.066 176.117 -0.084 0.000 1.352 98 I CA -0.308 60.947 61.300 -0.075 0.000 1.097 98 I CB 0.165 38.105 38.000 -0.099 0.000 1.048 98 I HN 0.338 nan 8.210 nan 0.000 0.393 99 Q N 2.919 122.623 119.800 -0.161 0.000 2.241 99 Q HA 0.353 4.693 4.340 0.001 0.000 0.254 99 Q C -1.779 174.096 176.000 -0.209 0.000 0.917 99 Q CA -2.126 53.564 55.803 -0.188 0.000 0.919 99 Q CB 1.614 30.131 28.738 -0.368 0.000 1.237 99 Q HN 0.061 nan 8.270 nan 0.000 0.434 100 P HA -0.139 nan 4.420 nan 0.000 0.223 100 P C 0.770 178.050 177.300 -0.032 0.000 1.151 100 P CA 1.351 64.433 63.100 -0.031 0.000 0.787 100 P CB 0.139 31.858 31.700 0.032 0.000 0.788 101 H N -1.194 117.843 119.070 -0.055 0.000 2.551 101 H HA 0.205 4.761 4.556 0.001 0.000 0.266 101 H C 0.711 175.990 175.328 -0.082 0.000 0.964 101 H CA -0.229 55.792 56.048 -0.045 0.000 1.180 101 H CB -0.558 29.186 29.762 -0.029 0.000 1.408 101 H HN 0.117 nan 8.280 nan 0.000 0.563 102 I N 3.211 123.448 120.570 -0.555 0.000 2.371 102 I HA 0.045 4.216 4.170 0.001 0.000 0.290 102 I C -0.164 175.868 176.117 -0.141 0.000 1.028 102 I CA -0.294 60.745 61.300 -0.434 0.000 1.345 102 I CB 0.734 38.374 38.000 -0.600 0.000 1.407 102 I HN 0.109 nan 8.210 nan 0.000 0.501 103 N N 4.969 123.666 118.700 -0.004 0.000 2.430 103 N HA 0.323 5.064 4.740 0.001 0.000 0.298 103 N C -0.608 174.920 175.510 0.028 0.000 1.130 103 N CA -0.590 52.473 53.050 0.022 0.000 0.894 103 N CB 2.143 40.664 38.487 0.056 0.000 1.209 103 N HN 0.162 nan 8.380 nan 0.000 0.503 104 V N 0.883 120.811 119.914 0.024 0.000 2.557 104 V HA 0.251 4.372 4.120 0.001 0.000 0.301 104 V C 1.564 177.687 176.094 0.048 0.000 1.026 104 V CA 1.194 63.512 62.300 0.030 0.000 1.137 104 V CB 0.001 31.840 31.823 0.027 0.000 0.917 104 V HN 1.064 nan 8.190 nan 0.000 0.484 105 G N 3.579 112.413 108.800 0.058 0.000 2.284 105 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 105 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 105 G C -0.046 174.907 174.900 0.089 0.000 1.009 105 G CA -0.040 45.115 45.100 0.090 0.000 0.625 105 G HN 0.668 nan 8.290 nan 0.000 0.501 106 D N 0.552 120.994 120.400 0.070 0.000 2.400 106 D HA 0.454 5.095 4.640 0.001 0.000 0.238 106 D C 0.510 176.822 176.300 0.020 0.000 1.157 106 D CA 0.174 54.212 54.000 0.063 0.000 0.889 106 D CB 1.663 42.569 40.800 0.176 0.000 1.199 106 D HN 0.237 nan 8.370 nan 0.000 0.436 107 V N 2.609 122.500 119.914 -0.040 0.000 2.398 107 V HA 0.301 4.422 4.120 0.001 0.000 0.286 107 V C 0.107 176.197 176.094 -0.007 0.000 1.026 107 V CA -0.708 61.552 62.300 -0.065 0.000 0.868 107 V CB 1.153 32.873 31.823 -0.170 0.000 0.982 107 V HN 0.271 nan 8.190 nan 0.000 0.443 108 L N 5.569 126.796 121.223 0.007 0.000 2.296 108 L HA 0.598 4.938 4.340 0.001 0.000 0.286 108 L C -0.571 176.297 176.870 -0.003 0.000 1.023 108 L CA -0.757 54.098 54.840 0.025 0.000 0.812 108 L CB 1.828 43.898 42.059 0.019 0.000 1.223 108 L HN 0.324 nan 8.230 nan 0.000 0.421 109 V N 2.057 121.970 119.914 -0.002 0.000 2.394 109 V HA 0.291 4.412 4.120 0.001 0.000 0.282 109 V C 0.351 176.440 176.094 -0.008 0.000 1.031 109 V CA -0.355 61.936 62.300 -0.014 0.000 0.881 109 V CB 1.675 33.480 31.823 -0.029 0.000 0.982 109 V HN 0.736 nan 8.190 nan 0.000 0.451 110 T N 3.538 118.084 114.554 -0.012 0.000 2.771 110 T HA 0.239 4.590 4.350 0.001 0.000 0.291 110 T C 1.270 175.965 174.700 -0.007 0.000 0.954 110 T CA 0.054 62.146 62.100 -0.013 0.000 1.045 110 T CB 1.308 70.165 68.868 -0.019 0.000 0.917 110 T HN 0.944 nan 8.240 nan 0.000 0.484 111 T N 0.680 115.232 114.554 -0.002 0.000 2.976 111 T HA 0.505 4.856 4.350 0.001 0.000 0.257 111 T C 0.760 175.466 174.700 0.009 0.000 1.051 111 T CA 0.236 62.343 62.100 0.011 0.000 1.141 111 T CB 0.178 69.059 68.868 0.021 0.000 0.881 111 T HN 0.761 nan 8.240 nan 0.000 0.461 112 A N 0.008 122.825 122.820 -0.006 0.000 2.586 112 A HA 0.704 5.024 4.320 0.001 0.000 0.290 112 A C -1.134 176.429 177.584 -0.034 0.000 1.086 112 A CA -0.829 51.201 52.037 -0.012 0.000 0.665 112 A CB 1.275 20.268 19.000 -0.012 0.000 1.279 112 A HN 0.184 nan 8.150 nan 0.000 0.423 113 S N -0.456 115.222 115.700 -0.037 0.000 2.536 113 S HA 0.584 5.054 4.470 0.001 0.000 0.298 113 S C -0.541 174.005 174.600 -0.089 0.000 1.083 113 S CA -0.510 57.649 58.200 -0.068 0.000 0.995 113 S CB 1.713 64.885 63.200 -0.048 0.000 1.058 113 S HN 0.892 nan 8.310 nan 0.000 0.488 114 V N 3.394 123.202 119.914 -0.176 0.000 2.439 114 V HA 0.187 4.308 4.120 0.001 0.000 0.271 114 V C 0.635 176.649 176.094 -0.134 0.000 1.040 114 V CA -0.012 62.147 62.300 -0.235 0.000 1.002 114 V CB -0.134 31.344 31.823 -0.575 0.000 1.000 114 V HN 0.687 nan 8.190 nan 0.000 0.477 115 R N 5.400 125.877 120.500 -0.038 0.000 2.878 115 R HA 0.273 4.614 4.340 0.001 0.000 0.239 115 R C 0.020 176.368 176.300 0.080 0.000 1.515 115 R CA -0.063 56.055 56.100 0.031 0.000 1.210 115 R CB -0.037 30.305 30.300 0.070 0.000 1.209 115 R HN 0.673 nan 8.270 nan 0.000 0.610 116 L N 2.620 123.894 121.223 0.085 0.000 2.978 116 L HA 0.166 4.507 4.340 0.001 0.000 0.239 116 L C 0.132 177.096 176.870 0.156 0.000 1.293 116 L CA -0.301 54.657 54.840 0.197 0.000 1.085 116 L CB -0.712 41.510 42.059 0.271 0.000 1.432 116 L HN 0.505 nan 8.230 nan 0.000 0.512 117 D N -1.476 118.992 120.400 0.113 0.000 2.533 117 D HA 0.317 4.957 4.640 0.001 0.000 0.247 117 D C 0.666 177.019 176.300 0.088 0.000 1.056 117 D CA -0.395 53.654 54.000 0.082 0.000 1.054 117 D CB 1.967 42.799 40.800 0.053 0.000 1.400 117 D HN -0.056 nan 8.370 nan 0.000 0.533 118 G N -0.896 107.940 108.800 0.059 0.000 2.651 118 G HA2 0.211 4.172 3.960 0.001 0.000 0.207 118 G HA3 0.211 4.172 3.960 0.001 0.000 0.207 118 G C 1.301 176.214 174.900 0.021 0.000 1.131 118 G CA 0.657 45.794 45.100 0.060 0.000 0.816 118 G HN 0.610 nan 8.290 nan 0.000 0.534 119 A N 1.774 124.564 122.820 -0.050 0.000 1.930 119 A HA -0.016 4.305 4.320 0.001 0.000 0.217 119 A C 2.705 180.400 177.584 0.185 0.000 1.175 119 A CA 2.440 54.418 52.037 -0.100 0.000 0.627 119 A CB -0.815 18.179 19.000 -0.011 0.000 0.815 119 A HN 0.770 nan 8.150 nan 0.000 0.443 120 S N 0.439 116.253 115.700 0.189 0.000 2.387 120 S HA -0.197 4.273 4.470 0.001 0.000 0.230 120 S C 1.812 176.569 174.600 0.261 0.000 1.035 120 S CA 1.701 60.044 58.200 0.239 0.000 1.014 120 S CB -0.886 62.396 63.200 0.137 0.000 0.836 120 S HN 0.476 nan 8.310 nan 0.000 0.466 121 L N 0.695 122.052 121.223 0.223 0.000 2.191 121 L HA -0.060 4.281 4.340 0.001 0.000 0.212 121 L C 2.568 179.533 176.870 0.159 0.000 1.103 121 L CA 1.411 56.364 54.840 0.189 0.000 0.769 121 L CB -0.816 41.350 42.059 0.179 0.000 0.908 121 L HN 0.516 nan 8.230 nan 0.000 0.438 122 H N -1.628 117.403 119.070 -0.065 0.000 2.555 122 H HA -0.028 4.529 4.556 0.001 0.000 0.269 122 H C 1.473 176.500 175.328 -0.501 0.000 0.988 122 H CA 0.714 56.587 56.048 -0.292 0.000 1.178 122 H CB 0.336 29.854 29.762 -0.406 0.000 1.373 122 H HN 0.344 nan 8.280 nan 0.000 0.588 123 F N -0.208 119.769 119.950 0.044 0.000 2.637 123 F HA 0.418 4.946 4.527 0.001 0.000 0.284 123 F C 0.929 176.647 175.800 -0.137 0.000 1.105 123 F CA 0.113 58.080 58.000 -0.056 0.000 1.356 123 F CB 0.944 39.895 39.000 -0.081 0.000 1.096 123 F HN -0.036 nan 8.300 nan 0.000 0.616 124 A N 0.149 122.999 122.820 0.051 0.000 2.589 124 A HA 0.595 4.916 4.320 0.001 0.000 0.296 124 A C -2.787 174.826 177.584 0.047 0.000 1.062 124 A CA -1.393 50.606 52.037 -0.062 0.000 0.686 124 A CB 0.552 19.339 19.000 -0.355 0.000 1.282 124 A HN -0.185 nan 8.150 nan 0.000 0.404 125 P HA 0.098 nan 4.420 nan 0.000 0.271 125 P C 0.878 178.262 177.300 0.140 0.000 1.233 125 P CA -0.252 62.902 63.100 0.091 0.000 0.789 125 P CB 0.657 32.406 31.700 0.082 0.000 0.951 126 L N 1.684 122.977 121.223 0.116 0.000 2.127 126 L HA -0.198 4.143 4.340 0.001 0.000 0.211 126 L C 2.242 179.191 176.870 0.132 0.000 1.089 126 L CA 1.852 56.765 54.840 0.122 0.000 0.757 126 L CB -1.234 40.884 42.059 0.098 0.000 0.899 126 L HN 0.448 nan 8.230 nan 0.000 0.434 127 E N -1.027 119.248 120.200 0.125 0.000 2.409 127 E HA -0.244 4.107 4.350 0.001 0.000 0.198 127 E C 0.695 177.368 176.600 0.122 0.000 1.024 127 E CA 0.122 56.584 56.400 0.103 0.000 0.861 127 E CB -0.744 29.006 29.700 0.082 0.000 0.788 127 E HN 0.436 nan 8.360 nan 0.000 0.521 128 F N 4.129 124.102 119.950 0.038 0.000 2.456 128 F HA 0.223 4.751 4.527 0.001 0.000 0.358 128 F C -2.010 173.810 175.800 0.032 0.000 1.095 128 F CA -2.709 55.313 58.000 0.036 0.000 1.216 128 F CB 0.786 39.813 39.000 0.045 0.000 1.125 128 F HN -0.178 nan 8.300 nan 0.000 0.549 129 P HA 0.105 nan 4.420 nan 0.000 0.276 129 P C -1.049 176.271 177.300 0.034 0.000 1.243 129 P CA -0.275 62.740 63.100 -0.142 0.000 0.768 129 P CB 1.133 32.678 31.700 -0.257 0.000 0.856 130 A N 4.236 127.109 122.820 0.088 0.000 3.048 130 A HA 0.214 4.535 4.320 0.001 0.000 0.264 130 A C 0.357 177.971 177.584 0.051 0.000 1.796 130 A CA -0.289 51.810 52.037 0.103 0.000 1.445 130 A CB -1.023 18.016 19.000 0.064 0.000 1.074 130 A HN 0.483 nan 8.150 nan 0.000 0.621 131 V N 1.901 121.847 119.914 0.054 0.000 2.427 131 V HA 0.671 4.792 4.120 0.001 0.000 0.286 131 V C 0.632 176.757 176.094 0.052 0.000 1.034 131 V CA -0.281 62.037 62.300 0.029 0.000 0.893 131 V CB 1.081 32.900 31.823 -0.006 0.000 0.982 131 V HN 0.904 nan 8.190 nan 0.000 0.452 132 A N 5.256 128.101 122.820 0.042 0.000 2.425 132 A HA 0.248 4.569 4.320 0.001 0.000 0.242 132 A C 0.397 178.024 177.584 0.072 0.000 1.077 132 A CA -0.093 51.972 52.037 0.047 0.000 0.781 132 A CB 0.128 19.144 19.000 0.027 0.000 1.020 132 A HN 1.003 nan 8.150 nan 0.000 0.494 133 D N 0.948 121.392 120.400 0.074 0.000 2.424 133 D HA -0.022 4.619 4.640 0.001 0.000 0.244 133 D C 0.665 177.031 176.300 0.110 0.000 1.134 133 D CA -0.081 53.979 54.000 0.100 0.000 0.881 133 D CB 0.374 41.226 40.800 0.086 0.000 1.191 133 D HN 0.471 nan 8.370 nan 0.000 0.445 134 F N 3.683 123.641 119.950 0.014 0.000 2.134 134 F HA -0.126 4.402 4.527 0.001 0.000 0.299 134 F C 2.113 177.918 175.800 0.008 0.000 1.097 134 F CA 1.337 59.342 58.000 0.008 0.000 1.264 134 F CB 0.194 39.198 39.000 0.005 0.000 1.001 134 F HN 0.524 nan 8.300 nan 0.000 0.479 135 E N -0.445 119.757 120.200 0.002 0.000 2.051 135 E HA -0.250 4.101 4.350 0.001 0.000 0.192 135 E C 2.341 178.862 176.600 -0.132 0.000 0.991 135 E CA 1.717 58.064 56.400 -0.088 0.000 0.799 135 E CB -0.450 29.267 29.700 0.028 0.000 0.748 135 E HN 0.460 nan 8.360 nan 0.000 0.449 136 C N 0.245 119.506 119.300 -0.066 0.000 2.432 136 C HA -0.129 4.331 4.460 0.001 0.000 0.277 136 C C 2.850 177.783 174.990 -0.095 0.000 1.249 136 C CA 1.218 60.202 59.018 -0.056 0.000 1.725 136 C CB -1.050 26.685 27.740 -0.007 0.000 2.028 136 C HN 0.525 nan 8.230 nan 0.000 0.477 137 T N 0.560 115.041 114.554 -0.121 0.000 2.684 137 T HA -0.194 4.156 4.350 0.001 0.000 0.267 137 T C 1.794 176.375 174.700 -0.198 0.000 1.036 137 T CA 2.284 64.302 62.100 -0.137 0.000 1.148 137 T CB -0.612 68.183 68.868 -0.121 0.000 0.863 137 T HN 0.594 nan 8.240 nan 0.000 0.436 138 T N 1.855 116.203 114.554 -0.343 0.000 2.720 138 T HA -0.067 4.283 4.350 0.001 0.000 0.268 138 T C 2.371 176.959 174.700 -0.187 0.000 1.037 138 T CA 1.245 63.144 62.100 -0.337 0.000 1.144 138 T CB -0.590 67.967 68.868 -0.519 0.000 0.864 138 T HN 0.452 nan 8.240 nan 0.000 0.444 139 A N 1.024 123.753 122.820 -0.152 0.000 1.883 139 A HA -0.023 4.297 4.320 0.001 0.000 0.217 139 A C 2.305 179.843 177.584 -0.077 0.000 1.186 139 A CA 1.319 53.300 52.037 -0.093 0.000 0.624 139 A CB -0.856 18.102 19.000 -0.071 0.000 0.822 139 A HN 0.472 nan 8.150 nan 0.000 0.444 140 L N -0.794 120.382 121.223 -0.078 0.000 1.994 140 L HA -0.162 4.179 4.340 0.001 0.000 0.208 140 L C 2.574 179.403 176.870 -0.069 0.000 1.071 140 L CA 1.216 56.018 54.840 -0.064 0.000 0.745 140 L CB -0.622 41.404 42.059 -0.055 0.000 0.892 140 L HN 0.240 nan 8.230 nan 0.000 0.431 141 V N -0.164 119.701 119.914 -0.081 0.000 2.287 141 V HA -0.327 3.794 4.120 0.001 0.000 0.248 141 V C 2.418 178.471 176.094 -0.069 0.000 1.053 141 V CA 2.014 64.268 62.300 -0.076 0.000 1.027 141 V CB -0.426 31.347 31.823 -0.083 0.000 0.646 141 V HN 0.446 nan 8.190 nan 0.000 0.447 142 E N -0.316 119.841 120.200 -0.071 0.000 2.072 142 E HA -0.143 4.208 4.350 0.001 0.000 0.191 142 E C 2.338 178.910 176.600 -0.047 0.000 0.985 142 E CA 1.164 57.530 56.400 -0.056 0.000 0.801 142 E CB -0.369 29.297 29.700 -0.056 0.000 0.750 142 E HN 0.585 nan 8.360 nan 0.000 0.452 143 A N 1.391 124.182 122.820 -0.048 0.000 1.892 143 A HA -0.237 4.083 4.320 0.001 0.000 0.218 143 A C 2.380 179.939 177.584 -0.041 0.000 1.188 143 A CA 2.016 54.030 52.037 -0.038 0.000 0.631 143 A CB -0.829 18.149 19.000 -0.037 0.000 0.822 143 A HN 0.329 nan 8.150 nan 0.000 0.447 144 A N -0.825 121.961 122.820 -0.057 0.000 1.972 144 A HA -0.144 4.177 4.320 0.001 0.000 0.219 144 A C 2.115 179.659 177.584 -0.065 0.000 1.169 144 A CA 2.004 53.995 52.037 -0.077 0.000 0.635 144 A CB -0.389 18.553 19.000 -0.097 0.000 0.810 144 A HN 0.557 nan 8.150 nan 0.000 0.446 145 K N 0.176 120.544 120.400 -0.053 0.000 2.057 145 K HA -0.123 4.197 4.320 0.001 0.000 0.206 145 K C 2.353 178.937 176.600 -0.026 0.000 1.050 145 K CA 1.555 57.817 56.287 -0.042 0.000 0.935 145 K CB -0.163 32.314 32.500 -0.039 0.000 0.715 145 K HN 0.608 nan 8.250 nan 0.000 0.439 146 S N 0.721 116.407 115.700 -0.022 0.000 2.447 146 S HA -0.128 4.342 4.470 0.001 0.000 0.233 146 S C 1.797 176.397 174.600 -0.000 0.000 1.006 146 S CA 1.049 59.242 58.200 -0.012 0.000 0.957 146 S CB -0.492 62.700 63.200 -0.013 0.000 0.773 146 S HN 0.484 nan 8.310 nan 0.000 0.507 147 I N -2.014 118.559 120.570 0.004 0.000 3.883 147 I HA 0.582 4.752 4.170 0.001 0.000 0.326 147 I C 1.415 177.565 176.117 0.056 0.000 1.283 147 I CA 0.429 61.749 61.300 0.034 0.000 1.161 147 I CB -0.105 37.926 38.000 0.052 0.000 1.012 147 I HN 0.320 nan 8.210 nan 0.000 0.421 148 G N 1.157 109.970 108.800 0.023 0.000 2.179 148 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 148 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 148 G C 0.596 175.511 174.900 0.025 0.000 0.977 148 G CA 0.013 45.127 45.100 0.024 0.000 0.641 148 G HN 1.031 nan 8.290 nan 0.000 0.533 149 A N 0.503 123.319 122.820 -0.007 0.000 2.531 149 A HA 0.546 4.867 4.320 0.001 0.000 0.236 149 A C 1.071 178.587 177.584 -0.113 0.000 1.062 149 A CA 1.513 53.478 52.037 -0.120 0.000 0.760 149 A CB 0.180 18.912 19.000 -0.446 0.000 0.995 149 A HN 1.885 nan 8.150 nan 0.000 0.501 150 T N 1.582 116.080 114.554 -0.094 0.000 2.737 150 T HA 0.498 4.848 4.350 0.001 0.000 0.296 150 T C 0.045 174.607 174.700 -0.230 0.000 0.922 150 T CA 0.036 62.059 62.100 -0.129 0.000 1.079 150 T CB -0.281 68.546 68.868 -0.067 0.000 0.892 150 T HN 0.583 nan 8.240 nan 0.000 0.514 151 T N 5.214 119.580 114.554 -0.312 0.000 2.863 151 T HA 0.463 4.814 4.350 0.001 0.000 0.285 151 T C -0.935 173.488 174.700 -0.463 0.000 1.009 151 T CA -0.746 61.177 62.100 -0.296 0.000 0.989 151 T CB 0.961 69.727 68.868 -0.169 0.000 1.004 151 T HN 0.713 nan 8.240 nan 0.000 0.455 152 H N 0.869 119.927 119.070 -0.019 0.000 2.529 152 H HA 0.568 5.125 4.556 0.001 0.000 0.348 152 H C -1.020 174.301 175.328 -0.011 0.000 1.079 152 H CA -0.530 55.519 56.048 0.002 0.000 1.198 152 H CB 1.815 31.584 29.762 0.012 0.000 1.521 152 H HN 0.249 nan 8.280 nan 0.000 0.514 153 V N 2.170 122.148 119.914 0.106 0.000 2.495 153 V HA 0.730 4.851 4.120 0.001 0.000 0.298 153 V C 0.524 176.650 176.094 0.053 0.000 1.031 153 V CA -0.226 62.104 62.300 0.050 0.000 0.871 153 V CB 1.468 33.303 31.823 0.020 0.000 0.988 153 V HN 1.096 nan 8.190 nan 0.000 0.432 154 G N 2.990 111.807 108.800 0.028 0.000 2.336 154 G HA2 0.403 4.364 3.960 0.001 0.000 0.286 154 G HA3 0.403 4.364 3.960 0.001 0.000 0.286 154 G C -1.468 173.426 174.900 -0.010 0.000 1.269 154 G CA -0.481 44.628 45.100 0.016 0.000 0.873 154 G HN 0.501 nan 8.290 nan 0.000 0.494 155 V N 0.485 120.384 119.914 -0.024 0.000 2.686 155 V HA 0.642 4.763 4.120 0.001 0.000 0.295 155 V C 0.391 176.428 176.094 -0.095 0.000 1.057 155 V CA 0.019 62.286 62.300 -0.055 0.000 1.012 155 V CB 1.412 33.201 31.823 -0.056 0.000 1.006 155 V HN 0.791 nan 8.190 nan 0.000 0.477 156 T N 3.207 117.690 114.554 -0.118 0.000 2.841 156 T HA 0.631 4.982 4.350 0.001 0.000 0.283 156 T C -0.151 174.413 174.700 -0.227 0.000 1.000 156 T CA -0.277 61.730 62.100 -0.155 0.000 0.977 156 T CB 1.620 70.431 68.868 -0.096 0.000 0.979 156 T HN 0.917 nan 8.240 nan 0.000 0.446 157 A N 2.329 124.950 122.820 -0.331 0.000 2.302 157 A HA 0.597 4.918 4.320 0.001 0.000 0.295 157 A C 0.405 177.922 177.584 -0.113 0.000 1.235 157 A CA -0.382 51.419 52.037 -0.393 0.000 0.876 157 A CB 0.246 18.812 19.000 -0.723 0.000 1.133 157 A HN 0.625 nan 8.150 nan 0.000 0.533 158 S N 2.225 117.876 115.700 -0.082 0.000 2.448 158 S HA 0.523 4.994 4.470 0.001 0.000 0.320 158 S C -0.037 174.577 174.600 0.023 0.000 1.071 158 S CA -0.298 57.897 58.200 -0.008 0.000 1.113 158 S CB 0.338 63.525 63.200 -0.021 0.000 0.972 158 S HN 1.041 nan 8.310 nan 0.000 0.465 159 S N 3.384 119.101 115.700 0.029 0.000 2.501 159 S HA 0.380 4.850 4.470 0.001 0.000 0.301 159 S C 0.405 174.991 174.600 -0.024 0.000 1.096 159 S CA -0.608 57.590 58.200 -0.003 0.000 1.063 159 S CB 1.319 64.453 63.200 -0.111 0.000 1.042 159 S HN 0.684 nan 8.310 nan 0.000 0.494 160 D N 1.952 122.346 120.400 -0.010 0.000 2.371 160 D HA 0.103 4.743 4.640 0.001 0.000 0.221 160 D C 0.753 177.038 176.300 -0.025 0.000 0.986 160 D CA 0.914 54.912 54.000 -0.003 0.000 0.899 160 D CB 0.141 40.958 40.800 0.028 0.000 0.902 160 D HN 0.737 nan 8.370 nan 0.000 0.530 161 T N -3.857 110.646 114.554 -0.085 0.000 2.916 161 T HA 0.296 4.647 4.350 0.001 0.000 0.292 161 T C 0.529 175.165 174.700 -0.107 0.000 1.055 161 T CA -0.888 61.174 62.100 -0.064 0.000 1.009 161 T CB 1.275 70.092 68.868 -0.086 0.000 1.118 161 T HN -0.112 nan 8.240 nan 0.000 0.497 162 F N -0.172 119.650 119.950 -0.214 0.000 2.473 162 F HA 0.205 4.733 4.527 0.001 0.000 0.294 162 F C 0.988 176.462 175.800 -0.543 0.000 1.103 162 F CA 0.659 58.418 58.000 -0.402 0.000 1.442 162 F CB -0.027 38.687 39.000 -0.476 0.000 1.097 162 F HN 0.659 nan 8.300 nan 0.000 0.547 163 Y N 0.717 120.982 120.300 -0.059 0.000 2.344 163 Y HA 0.157 4.708 4.550 0.001 0.000 0.261 163 Y C -0.461 175.267 175.900 -0.286 0.000 1.080 163 Y CA 0.446 58.467 58.100 -0.132 0.000 1.151 163 Y CB -1.990 36.476 38.460 0.011 0.000 1.059 163 Y HN -0.208 nan 8.280 nan 0.000 0.490 164 P HA -0.075 nan 4.420 nan 0.000 0.216 164 P C 1.530 178.547 177.300 -0.471 0.000 1.153 164 P CA 2.182 65.139 63.100 -0.237 0.000 0.844 164 P CB -0.209 31.412 31.700 -0.132 0.000 0.787 165 G N -0.051 108.342 108.800 -0.678 0.000 2.509 165 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 165 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 165 G C 1.362 175.814 174.900 -0.746 0.000 1.124 165 G CA 0.290 44.699 45.100 -1.151 0.000 0.776 165 G HN 0.377 nan 8.290 nan 0.000 0.547 166 Q N -0.516 118.831 119.800 -0.756 0.000 2.204 166 Q HA 0.199 4.539 4.340 0.001 0.000 0.209 166 Q C 0.069 175.722 176.000 -0.578 0.000 0.861 166 Q CA -0.306 54.797 55.803 -1.166 0.000 0.971 166 Q CB 0.391 28.346 28.738 -1.305 0.000 1.095 166 Q HN 0.552 nan 8.270 nan 0.000 0.486 167 E N 1.555 121.548 120.200 -0.344 0.000 2.238 167 E HA -0.249 4.101 4.350 0.001 0.000 0.219 167 E C -0.811 175.638 176.600 -0.252 0.000 1.275 167 E CA 0.190 56.445 56.400 -0.242 0.000 0.714 167 E CB -0.351 29.362 29.700 0.021 0.000 1.154 167 E HN 0.337 nan 8.360 nan 0.000 0.363 168 R N -0.108 120.226 120.500 -0.277 0.000 2.308 168 R HA 0.164 4.504 4.340 0.001 0.000 0.305 168 R C 0.353 176.567 176.300 -0.143 0.000 1.053 168 R CA -0.041 55.994 56.100 -0.109 0.000 0.957 168 R CB 0.462 30.738 30.300 -0.039 0.000 1.022 168 R HN 0.208 nan 8.270 nan 0.000 0.461 169 Y N -0.448 119.889 120.300 0.062 0.000 2.442 169 Y HA 0.025 4.576 4.550 0.001 0.000 0.250 169 Y C 0.805 176.737 175.900 0.053 0.000 1.113 169 Y CA -0.069 58.062 58.100 0.052 0.000 1.273 169 Y CB 0.550 39.030 38.460 0.033 0.000 1.138 169 Y HN 0.507 nan 8.280 nan 0.000 0.522 170 D N 1.538 122.061 120.400 0.206 0.000 2.801 170 D HA 0.070 4.711 4.640 0.001 0.000 0.232 170 D C 0.012 176.378 176.300 0.110 0.000 1.128 170 D CA 0.198 54.286 54.000 0.147 0.000 1.003 170 D CB -0.288 40.596 40.800 0.140 0.000 1.110 170 D HN 0.239 nan 8.370 nan 0.000 0.477 171 T N -2.729 111.864 114.554 0.064 0.000 2.888 171 T HA 0.161 4.511 4.350 0.001 0.000 0.288 171 T C 1.073 175.775 174.700 0.003 0.000 1.063 171 T CA -0.853 61.234 62.100 -0.021 0.000 1.010 171 T CB 0.686 69.525 68.868 -0.049 0.000 1.214 171 T HN 0.073 nan 8.240 nan 0.000 0.533 172 Y N 1.690 121.919 120.300 -0.118 0.000 2.102 172 Y HA -0.199 4.351 4.550 0.001 0.000 0.280 172 Y C 2.603 178.482 175.900 -0.035 0.000 1.178 172 Y CA 2.817 60.872 58.100 -0.075 0.000 1.146 172 Y CB -0.498 37.906 38.460 -0.093 0.000 0.968 172 Y HN 0.756 nan 8.280 nan 0.000 0.504 173 S N -1.511 114.101 115.700 -0.147 0.000 2.483 173 S HA 0.234 4.704 4.470 0.001 0.000 0.221 173 S C 1.836 176.384 174.600 -0.086 0.000 1.030 173 S CA 0.478 58.560 58.200 -0.197 0.000 0.925 173 S CB -0.300 62.896 63.200 -0.007 0.000 0.795 173 S HN 1.047 nan 8.310 nan 0.000 0.511 174 G N 2.222 111.016 108.800 -0.010 0.000 2.168 174 G HA2 -0.310 3.650 3.960 0.001 0.000 0.257 174 G HA3 -0.310 3.650 3.960 0.001 0.000 0.257 174 G C -0.002 174.995 174.900 0.162 0.000 0.997 174 G CA 0.458 45.605 45.100 0.078 0.000 0.708 174 G HN 0.980 nan 8.290 nan 0.000 0.520 175 R N -1.486 119.073 120.500 0.098 0.000 2.778 175 R HA 0.823 5.164 4.340 0.001 0.000 0.277 175 R C -0.966 175.354 176.300 0.033 0.000 0.977 175 R CA -1.107 55.071 56.100 0.130 0.000 0.950 175 R CB 2.268 32.626 30.300 0.095 0.000 1.165 175 R HN 0.186 nan 8.270 nan 0.000 0.474 176 V N 2.482 122.422 119.914 0.043 0.000 2.444 176 V HA 0.190 4.311 4.120 0.001 0.000 0.294 176 V C 0.133 176.288 176.094 0.102 0.000 1.022 176 V CA -1.070 61.212 62.300 -0.030 0.000 0.850 176 V CB 1.772 33.455 31.823 -0.232 0.000 0.992 176 V HN 0.676 nan 8.190 nan 0.000 0.426 177 V N 6.483 126.478 119.914 0.135 0.000 2.790 177 V HA -0.070 4.051 4.120 0.001 0.000 0.304 177 V C 1.988 178.192 176.094 0.183 0.000 1.142 177 V CA 1.091 63.492 62.300 0.169 0.000 1.282 177 V CB 0.605 32.557 31.823 0.215 0.000 0.877 177 V HN 1.008 nan 8.190 nan 0.000 0.504 178 R N 3.928 124.506 120.500 0.130 0.000 2.134 178 R HA -0.278 4.063 4.340 0.001 0.000 0.248 178 R C 1.947 178.288 176.300 0.069 0.000 1.143 178 R CA 2.786 58.941 56.100 0.093 0.000 0.957 178 R CB -0.637 29.703 30.300 0.067 0.000 0.867 178 R HN 1.007 nan 8.270 nan 0.000 0.441 179 H N -0.962 118.085 119.070 -0.038 0.000 2.394 179 H HA -0.181 4.375 4.556 0.001 0.000 0.297 179 H C 1.169 176.311 175.328 -0.311 0.000 1.113 179 H CA 2.551 58.473 56.048 -0.210 0.000 1.277 179 H CB -0.199 29.362 29.762 -0.335 0.000 1.370 179 H HN 0.311 nan 8.280 nan 0.000 0.506 180 F N -0.325 119.654 119.950 0.048 0.000 2.704 180 F HA 0.220 4.748 4.527 0.002 0.000 0.304 180 F C 0.876 176.666 175.800 -0.016 0.000 1.094 180 F CA -0.297 57.709 58.000 0.010 0.000 1.275 180 F CB 0.384 39.430 39.000 0.077 0.000 1.073 180 F HN -0.190 nan 8.300 nan 0.000 0.586 181 K N 1.010 121.493 120.400 0.139 0.000 2.419 181 K HA 0.163 4.484 4.320 0.001 0.000 0.282 181 K C 1.106 177.740 176.600 0.055 0.000 1.056 181 K CA 0.923 57.292 56.287 0.136 0.000 1.035 181 K CB 0.037 32.607 32.500 0.117 0.000 0.921 181 K HN 0.413 nan 8.250 nan 0.000 0.472 182 G N 2.087 110.941 108.800 0.090 0.000 2.162 182 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 182 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 182 G C 0.899 175.741 174.900 -0.095 0.000 0.976 182 G CA 0.820 45.923 45.100 0.006 0.000 0.655 182 G HN 0.689 nan 8.290 nan 0.000 0.533 183 S N -0.718 114.933 115.700 -0.081 0.000 2.402 183 S HA 0.033 4.503 4.470 0.001 0.000 0.229 183 S C 2.261 176.641 174.600 -0.368 0.000 1.021 183 S CA 1.639 59.654 58.200 -0.307 0.000 0.974 183 S CB -0.245 62.949 63.200 -0.010 0.000 0.800 183 S HN 0.686 nan 8.310 nan 0.000 0.484 184 M N 1.448 121.080 119.600 0.052 0.000 2.117 184 M HA -0.082 4.399 4.480 0.001 0.000 0.262 184 M C 2.380 178.710 176.300 0.049 0.000 1.065 184 M CA 2.038 57.465 55.300 0.212 0.000 1.114 184 M CB -0.279 32.512 32.600 0.318 0.000 1.361 184 M HN 0.524 nan 8.290 nan 0.000 0.408 185 E N 0.002 120.195 120.200 -0.011 0.000 2.118 185 E HA -0.242 4.109 4.350 0.001 0.000 0.195 185 E C 1.813 178.361 176.600 -0.086 0.000 0.992 185 E CA 1.374 57.756 56.400 -0.031 0.000 0.804 185 E CB -0.006 29.674 29.700 -0.033 0.000 0.741 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 E N -0.281 119.781 120.200 -0.231 0.000 2.072 186 E HA -0.178 4.173 4.350 0.001 0.000 0.191 186 E C 1.840 178.349 176.600 -0.151 0.000 0.985 186 E CA 1.148 57.368 56.400 -0.299 0.000 0.801 186 E CB -0.272 29.094 29.700 -0.557 0.000 0.750 186 E HN 0.515 nan 8.360 nan 0.000 0.452 187 W N 1.373 122.665 121.300 -0.013 0.000 2.363 187 W HA -0.143 4.517 4.660 0.001 0.000 0.296 187 W C 2.541 179.019 176.519 -0.068 0.000 1.212 187 W CA 0.101 57.414 57.345 -0.055 0.000 1.260 187 W CB -0.160 29.228 29.460 -0.119 0.000 1.131 187 W HN 0.151 nan 8.180 nan 0.000 0.530 188 Q N 0.393 120.281 119.800 0.147 0.000 2.050 188 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 188 Q C 2.529 178.565 176.000 0.060 0.000 0.980 188 Q CA 1.795 57.641 55.803 0.071 0.000 0.840 188 Q CB -0.587 28.176 28.738 0.042 0.000 0.898 188 Q HN 0.312 nan 8.270 nan 0.000 0.424 189 A N 0.551 123.397 122.820 0.042 0.000 1.972 189 A HA -0.154 4.167 4.320 0.001 0.000 0.219 189 A C 1.835 179.449 177.584 0.048 0.000 1.169 189 A CA 1.330 53.385 52.037 0.030 0.000 0.635 189 A CB -0.395 18.607 19.000 0.002 0.000 0.810 189 A HN 0.328 nan 8.150 nan 0.000 0.446 190 M N -1.094 118.557 119.600 0.084 0.000 2.628 190 M HA 0.195 4.676 4.480 0.001 0.000 0.232 190 M C 1.293 177.642 176.300 0.081 0.000 1.128 190 M CA 0.721 56.080 55.300 0.098 0.000 1.040 190 M CB 0.177 32.877 32.600 0.167 0.000 1.608 190 M HN 0.589 nan 8.290 nan 0.000 0.507 191 G N 0.550 109.392 108.800 0.070 0.000 2.162 191 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 191 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 191 G C 0.118 175.035 174.900 0.028 0.000 0.976 191 G CA -0.109 45.023 45.100 0.054 0.000 0.655 191 G HN 0.331 nan 8.290 nan 0.000 0.533 192 V N 1.609 121.537 119.914 0.022 0.000 2.644 192 V HA 0.075 4.196 4.120 0.001 0.000 0.305 192 V C 1.942 177.979 176.094 -0.095 0.000 1.053 192 V CA 1.353 63.619 62.300 -0.056 0.000 1.186 192 V CB 0.997 32.759 31.823 -0.102 0.000 0.895 192 V HN 0.422 nan 8.190 nan 0.000 0.490 193 M N 3.186 122.715 119.600 -0.119 0.000 2.236 193 M HA 0.056 4.536 4.480 0.001 0.000 0.266 193 M C 0.685 176.874 176.300 -0.185 0.000 1.070 193 M CA 1.211 56.423 55.300 -0.147 0.000 1.137 193 M CB -0.031 32.501 32.600 -0.115 0.000 1.378 193 M HN 0.981 nan 8.290 nan 0.000 0.426 194 N N -1.946 116.624 118.700 -0.217 0.000 3.046 194 N HA 0.149 4.890 4.740 0.001 0.000 0.243 194 N C -2.006 173.342 175.510 -0.270 0.000 1.452 194 N CA -0.667 52.261 53.050 -0.204 0.000 0.882 194 N CB 1.078 39.502 38.487 -0.105 0.000 1.425 194 N HN -0.114 nan 8.380 nan 0.000 0.517 195 Y N -0.058 120.184 120.300 -0.097 0.000 2.360 195 Y HA 0.483 5.034 4.550 0.001 0.000 0.337 195 Y C 0.384 176.221 175.900 -0.104 0.000 1.039 195 Y CA -0.110 57.918 58.100 -0.120 0.000 1.109 195 Y CB 1.490 39.861 38.460 -0.148 0.000 1.201 195 Y HN 0.805 nan 8.280 nan 0.000 0.458 196 E N 0.040 120.299 120.200 0.097 0.000 2.368 196 E HA 0.513 4.863 4.350 0.001 0.000 0.257 196 E C -0.977 175.641 176.600 0.029 0.000 1.022 196 E CA -0.708 55.719 56.400 0.045 0.000 0.886 196 E CB 1.181 30.896 29.700 0.025 0.000 1.740 196 E HN 0.446 nan 8.360 nan 0.000 0.456 197 M N -0.660 118.953 119.600 0.021 0.000 2.300 197 M HA 0.310 4.791 4.480 0.001 0.000 0.313 197 M C 0.051 176.356 176.300 0.008 0.000 0.988 197 M CA 0.286 55.594 55.300 0.014 0.000 1.012 197 M CB 0.687 33.300 32.600 0.023 0.000 1.586 197 M HN 0.526 nan 8.290 nan 0.000 0.562 198 E N -0.777 119.425 120.200 0.004 0.000 2.500 198 E HA 0.067 4.417 4.350 0.001 0.000 0.217 198 E C 1.823 178.414 176.600 -0.016 0.000 0.848 198 E CA 0.617 57.014 56.400 -0.005 0.000 1.217 198 E CB 0.338 30.037 29.700 -0.001 0.000 1.217 198 E HN 0.302 nan 8.360 nan 0.000 0.573 199 S N 1.016 116.707 115.700 -0.014 0.000 2.368 199 S HA -0.157 4.314 4.470 0.001 0.000 0.225 199 S C 2.245 176.831 174.600 -0.024 0.000 1.030 199 S CA 1.043 59.231 58.200 -0.020 0.000 0.999 199 S CB -0.391 62.798 63.200 -0.019 0.000 0.844 199 S HN 0.236 nan 8.310 nan 0.000 0.459 200 A N 1.940 124.751 122.820 -0.015 0.000 1.873 200 A HA -0.089 4.232 4.320 0.001 0.000 0.218 200 A C 2.488 180.068 177.584 -0.006 0.000 1.193 200 A CA 2.363 54.399 52.037 -0.002 0.000 0.629 200 A CB -1.819 17.188 19.000 0.011 0.000 0.826 200 A HN 0.582 nan 8.150 nan 0.000 0.447 201 T N -0.046 114.496 114.554 -0.018 0.000 2.674 201 T HA -0.137 4.214 4.350 0.001 0.000 0.265 201 T C 1.879 176.485 174.700 -0.157 0.000 1.039 201 T CA 1.532 63.600 62.100 -0.053 0.000 1.150 201 T CB -0.469 68.381 68.868 -0.030 0.000 0.864 201 T HN 0.348 nan 8.240 nan 0.000 0.427 202 L N 1.113 122.256 121.223 -0.132 0.000 1.970 202 L HA -0.054 4.287 4.340 0.001 0.000 0.212 202 L C 2.241 179.009 176.870 -0.170 0.000 1.071 202 L CA 1.743 56.474 54.840 -0.180 0.000 0.751 202 L CB -0.753 41.240 42.059 -0.111 0.000 0.889 202 L HN 0.250 nan 8.230 nan 0.000 0.432 203 L N -1.315 119.858 121.223 -0.084 0.000 2.017 203 L HA -0.210 4.130 4.340 0.001 0.000 0.208 203 L C 2.405 179.261 176.870 -0.023 0.000 1.073 203 L CA 1.846 56.666 54.840 -0.034 0.000 0.745 203 L CB -1.321 40.741 42.059 0.006 0.000 0.894 203 L HN 0.322 nan 8.230 nan 0.000 0.432 204 T N 0.728 115.268 114.554 -0.024 0.000 2.708 204 T HA -0.232 4.119 4.350 0.001 0.000 0.266 204 T C 1.863 176.464 174.700 -0.166 0.000 1.037 204 T CA 2.028 64.134 62.100 0.010 0.000 1.146 204 T CB -0.283 68.618 68.868 0.054 0.000 0.865 204 T HN 0.456 nan 8.240 nan 0.000 0.435 205 M N 0.152 119.508 119.600 -0.407 0.000 2.229 205 M HA -0.017 4.464 4.480 0.001 0.000 0.264 205 M C 2.235 178.276 176.300 -0.431 0.000 1.063 205 M CA 1.491 56.320 55.300 -0.784 0.000 1.114 205 M CB -1.036 30.537 32.600 -1.712 0.000 1.387 205 M HN 0.186 nan 8.290 nan 0.000 0.420 206 C N 1.292 120.420 119.300 -0.285 0.000 2.500 206 C HA 0.181 4.642 4.460 0.001 0.000 0.279 206 C C 3.289 178.262 174.990 -0.028 0.000 1.288 206 C CA 0.952 59.884 59.018 -0.142 0.000 1.710 206 C CB -1.078 26.606 27.740 -0.092 0.000 2.052 206 C HN 0.765 nan 8.230 nan 0.000 0.488 207 A N 1.056 123.893 122.820 0.028 0.000 1.972 207 A HA -0.144 4.177 4.320 0.001 0.000 0.219 207 A C 2.167 179.844 177.584 0.156 0.000 1.169 207 A CA 2.224 54.356 52.037 0.158 0.000 0.635 207 A CB -0.610 18.579 19.000 0.315 0.000 0.810 207 A HN 0.713 nan 8.150 nan 0.000 0.446 208 S N -1.900 113.773 115.700 -0.045 0.000 2.575 208 S HA 0.151 4.622 4.470 0.001 0.000 0.215 208 S C 0.922 175.479 174.600 -0.071 0.000 0.966 208 S CA 0.272 58.352 58.200 -0.199 0.000 0.911 208 S CB 0.060 62.938 63.200 -0.537 0.000 0.780 208 S HN 0.629 nan 8.310 nan 0.000 0.514 209 Q N 0.548 120.331 119.800 -0.028 0.000 2.089 209 Q HA 0.354 4.694 4.340 0.001 0.000 0.248 209 Q C 0.500 176.519 176.000 0.033 0.000 0.828 209 Q CA -0.076 55.730 55.803 0.004 0.000 1.102 209 Q CB 0.935 29.670 28.738 -0.004 0.000 1.221 209 Q HN 0.601 nan 8.270 nan 0.000 0.455 210 G N 1.680 110.509 108.800 0.048 0.000 2.305 210 G HA2 -0.277 3.684 3.960 0.001 0.000 0.287 210 G HA3 -0.277 3.684 3.960 0.001 0.000 0.287 210 G C -0.199 174.746 174.900 0.074 0.000 1.036 210 G CA 0.386 45.524 45.100 0.063 0.000 0.887 210 G HN 0.301 nan 8.290 nan 0.000 0.505 211 L N -0.379 120.894 121.223 0.083 0.000 2.341 211 L HA 0.530 4.870 4.340 0.001 0.000 0.278 211 L C 0.976 177.929 176.870 0.139 0.000 1.005 211 L CA -1.121 53.800 54.840 0.137 0.000 0.818 211 L CB 1.476 43.649 42.059 0.190 0.000 1.259 211 L HN 0.101 nan 8.230 nan 0.000 0.418 212 R N 2.426 123.010 120.500 0.141 0.000 2.401 212 R HA 0.605 4.945 4.340 0.001 0.000 0.299 212 R C -0.385 176.014 176.300 0.165 0.000 1.064 212 R CA -0.235 55.936 56.100 0.120 0.000 1.000 212 R CB 0.864 31.209 30.300 0.077 0.000 0.973 212 R HN 0.679 nan 8.270 nan 0.000 0.438 213 A N 1.755 124.649 122.820 0.122 0.000 2.435 213 A HA 0.788 5.109 4.320 0.001 0.000 0.304 213 A C -0.515 177.110 177.584 0.069 0.000 1.064 213 A CA -0.616 51.493 52.037 0.121 0.000 0.727 213 A CB 2.185 21.231 19.000 0.077 0.000 1.284 213 A HN 0.745 nan 8.150 nan 0.000 0.415 214 G N -0.257 108.580 108.800 0.061 0.000 2.574 214 G HA2 0.667 4.628 3.960 0.001 0.000 0.299 214 G HA3 0.667 4.628 3.960 0.001 0.000 0.299 214 G C -1.164 173.750 174.900 0.024 0.000 1.298 214 G CA -0.554 44.562 45.100 0.026 0.000 0.952 214 G HN 1.106 nan 8.290 nan 0.000 0.477 215 M N 1.895 121.499 119.600 0.007 0.000 2.213 215 M HA 0.696 5.177 4.480 0.001 0.000 0.286 215 M C -1.878 174.419 176.300 -0.006 0.000 1.008 215 M CA -0.794 54.509 55.300 0.004 0.000 0.937 215 M CB 1.906 34.505 32.600 -0.001 0.000 1.600 215 M HN 0.679 nan 8.290 nan 0.000 0.450 216 V N 4.178 124.089 119.914 -0.005 0.000 2.841 216 V HA 1.049 5.170 4.120 0.001 0.000 0.310 216 V C -1.554 174.535 176.094 -0.008 0.000 1.090 216 V CA 0.159 62.451 62.300 -0.013 0.000 0.930 216 V CB 1.984 33.793 31.823 -0.022 0.000 1.014 216 V HN 1.205 nan 8.190 nan 0.000 0.425 217 A N 3.640 126.454 122.820 -0.010 0.000 2.556 217 A HA 0.943 5.263 4.320 0.001 0.000 0.294 217 A C -0.266 177.315 177.584 -0.005 0.000 1.091 217 A CA -0.183 51.851 52.037 -0.003 0.000 0.704 217 A CB 1.894 20.894 19.000 0.000 0.000 1.300 217 A HN 1.575 nan 8.150 nan 0.000 0.406 218 G N -0.168 108.635 108.800 0.005 0.000 2.356 218 G HA2 0.535 4.496 3.960 0.001 0.000 0.322 218 G HA3 0.535 4.496 3.960 0.001 0.000 0.322 218 G C -0.594 174.317 174.900 0.019 0.000 1.125 218 G CA -0.377 44.731 45.100 0.013 0.000 0.885 218 G HN 0.892 nan 8.290 nan 0.000 0.467 219 V N 3.150 123.077 119.914 0.021 0.000 2.508 219 V HA 0.159 4.279 4.120 0.001 0.000 0.281 219 V C 1.229 177.339 176.094 0.026 0.000 1.041 219 V CA 0.067 62.378 62.300 0.017 0.000 1.016 219 V CB 0.898 32.727 31.823 0.010 0.000 0.984 219 V HN 0.775 nan 8.190 nan 0.000 0.478 220 I N 3.115 123.700 120.570 0.026 0.000 4.154 220 I HA 0.597 4.768 4.170 0.001 0.000 0.334 220 I C 0.003 176.138 176.117 0.031 0.000 1.371 220 I CA 0.103 61.421 61.300 0.031 0.000 1.110 220 I CB 1.214 39.235 38.000 0.034 0.000 1.085 220 I HN 0.411 nan 8.210 nan 0.000 0.398 221 V N 1.389 121.318 119.914 0.024 0.000 3.023 221 V HA 0.415 4.536 4.120 0.001 0.000 0.294 221 V C -1.829 174.269 176.094 0.007 0.000 1.324 221 V CA -0.527 61.785 62.300 0.021 0.000 0.979 221 V CB 2.258 34.101 31.823 0.032 0.000 1.093 221 V HN 0.359 nan 8.190 nan 0.000 0.434 222 N N 5.272 123.974 118.700 0.004 0.000 2.425 222 N HA 0.377 5.118 4.740 0.001 0.000 0.268 222 N C 0.623 176.137 175.510 0.006 0.000 0.991 222 N CA -0.584 52.461 53.050 -0.008 0.000 0.931 222 N CB 1.661 40.136 38.487 -0.019 0.000 1.130 222 N HN 0.624 nan 8.380 nan 0.000 0.493 223 R N 1.071 121.578 120.500 0.012 0.000 2.280 223 R HA -0.033 4.307 4.340 0.001 0.000 0.207 223 R C 1.371 177.693 176.300 0.038 0.000 1.043 223 R CA 0.800 56.921 56.100 0.035 0.000 1.006 223 R CB -0.623 29.720 30.300 0.073 0.000 0.885 223 R HN 0.678 nan 8.270 nan 0.000 0.467 224 T N -2.636 111.930 114.554 0.021 0.000 3.118 224 T HA 0.005 4.356 4.350 0.001 0.000 0.260 224 T C 1.475 176.188 174.700 0.022 0.000 1.139 224 T CA 0.621 62.734 62.100 0.022 0.000 1.085 224 T CB 0.209 69.084 68.868 0.011 0.000 0.934 224 T HN 0.276 nan 8.240 nan 0.000 0.518 225 Q N -0.143 119.671 119.800 0.022 0.000 2.619 225 Q HA 0.310 4.651 4.340 0.001 0.000 0.230 225 Q C 0.423 176.440 176.000 0.029 0.000 0.871 225 Q CA 0.122 55.938 55.803 0.022 0.000 0.934 225 Q CB 0.645 29.394 28.738 0.018 0.000 1.183 225 Q HN 0.483 nan 8.270 nan 0.000 0.631 226 Q N -0.368 119.451 119.800 0.032 0.000 2.528 226 Q HA 0.285 4.626 4.340 0.001 0.000 0.289 226 Q C -0.016 176.010 176.000 0.042 0.000 1.091 226 Q CA -0.319 55.508 55.803 0.040 0.000 0.797 226 Q CB 2.193 30.955 28.738 0.040 0.000 1.466 226 Q HN 0.048 nan 8.270 nan 0.000 0.436 227 E N -0.007 120.225 120.200 0.053 0.000 2.127 227 E HA 0.092 4.443 4.350 0.001 0.000 0.191 227 E C -0.000 176.631 176.600 0.052 0.000 0.964 227 E CA 0.543 56.969 56.400 0.044 0.000 0.832 227 E CB 0.643 30.389 29.700 0.078 0.000 0.790 227 E HN 0.325 nan 8.360 nan 0.000 0.465 228 I N 2.285 122.909 120.570 0.090 0.000 2.404 228 I HA 0.288 4.459 4.170 0.001 0.000 0.293 228 I C -2.323 173.846 176.117 0.087 0.000 0.992 228 I CA -3.086 58.287 61.300 0.123 0.000 1.149 228 I CB 0.876 38.964 38.000 0.147 0.000 1.315 228 I HN -0.192 nan 8.210 nan 0.000 0.446 229 P HA 0.112 nan 4.420 nan 0.000 0.270 229 P C -0.651 176.678 177.300 0.049 0.000 1.223 229 P CA -0.210 62.927 63.100 0.061 0.000 0.785 229 P CB 0.447 32.185 31.700 0.063 0.000 0.923 230 N N 0.505 119.227 118.700 0.037 0.000 2.524 230 N HA 0.216 4.956 4.740 0.001 0.000 0.283 230 N C 0.991 176.515 175.510 0.023 0.000 1.142 230 N CA -0.369 52.699 53.050 0.029 0.000 0.984 230 N CB 1.019 39.520 38.487 0.024 0.000 1.155 230 N HN 0.347 nan 8.380 nan 0.000 0.467 231 A N 1.232 124.063 122.820 0.018 0.000 2.067 231 A HA -0.174 4.147 4.320 0.001 0.000 0.219 231 A C 1.891 179.480 177.584 0.009 0.000 1.158 231 A CA 1.140 53.184 52.037 0.011 0.000 0.661 231 A CB -0.466 18.538 19.000 0.007 0.000 0.801 231 A HN 0.849 nan 8.150 nan 0.000 0.452 232 E N -0.647 119.559 120.200 0.010 0.000 2.058 232 E HA -0.222 4.129 4.350 0.001 0.000 0.194 232 E C 1.444 178.047 176.600 0.006 0.000 0.997 232 E CA 1.811 58.215 56.400 0.007 0.000 0.801 232 E CB -0.569 29.136 29.700 0.008 0.000 0.746 232 E HN 0.360 nan 8.360 nan 0.000 0.450 233 T N -1.049 113.511 114.554 0.009 0.000 3.182 233 T HA 0.286 4.636 4.350 0.001 0.000 0.277 233 T C 1.367 176.075 174.700 0.013 0.000 1.013 233 T CA -0.326 61.779 62.100 0.009 0.000 0.900 233 T CB -0.178 68.698 68.868 0.012 0.000 1.098 233 T HN 0.117 nan 8.240 nan 0.000 0.543 234 M N 0.249 119.857 119.600 0.012 0.000 2.159 234 M HA 0.007 4.488 4.480 0.001 0.000 0.263 234 M C 2.128 178.434 176.300 0.010 0.000 1.063 234 M CA 1.674 56.982 55.300 0.014 0.000 1.110 234 M CB 0.007 32.613 32.600 0.011 0.000 1.374 234 M HN 0.174 nan 8.290 nan 0.000 0.411 235 K N -0.704 119.698 120.400 0.002 0.000 2.186 235 K HA -0.090 4.230 4.320 0.001 0.000 0.202 235 K C 1.967 178.565 176.600 -0.003 0.000 1.052 235 K CA 0.677 56.961 56.287 -0.004 0.000 0.965 235 K CB -0.025 32.469 32.500 -0.011 0.000 0.746 235 K HN 0.361 nan 8.250 nan 0.000 0.457 236 Q N 0.197 119.994 119.800 -0.004 0.000 2.224 236 Q HA -0.100 4.241 4.340 0.001 0.000 0.203 236 Q C 1.297 177.302 176.000 0.008 0.000 0.970 236 Q CA 1.305 57.100 55.803 -0.013 0.000 0.865 236 Q CB 0.253 28.981 28.738 -0.017 0.000 0.922 236 Q HN 0.261 nan 8.270 nan 0.000 0.445 237 T N 0.071 114.647 114.554 0.037 0.000 2.937 237 T HA -0.096 4.255 4.350 0.001 0.000 0.260 237 T C 1.461 176.210 174.700 0.082 0.000 1.051 237 T CA 0.844 62.992 62.100 0.081 0.000 1.141 237 T CB -0.031 68.874 68.868 0.062 0.000 0.879 237 T HN 0.366 nan 8.240 nan 0.000 0.459 238 E N 1.185 121.410 120.200 0.042 0.000 2.049 238 E HA -0.167 4.184 4.350 0.001 0.000 0.198 238 E C 2.245 178.866 176.600 0.035 0.000 1.007 238 E CA 1.357 57.773 56.400 0.028 0.000 0.809 238 E CB -0.130 29.574 29.700 0.007 0.000 0.749 238 E HN 0.267 nan 8.360 nan 0.000 0.450 239 S N -0.559 115.157 115.700 0.026 0.000 2.440 239 S HA -0.173 4.297 4.470 0.001 0.000 0.238 239 S C 1.579 176.220 174.600 0.068 0.000 1.010 239 S CA 0.859 59.070 58.200 0.018 0.000 0.972 239 S CB -0.343 62.847 63.200 -0.017 0.000 0.774 239 S HN 0.361 nan 8.310 nan 0.000 0.501 240 H N 1.474 120.536 119.070 -0.014 0.000 2.284 240 H HA 0.189 4.746 4.556 0.001 0.000 0.304 240 H C 2.294 177.614 175.328 -0.013 0.000 1.069 240 H CA 1.511 57.552 56.048 -0.013 0.000 1.327 240 H CB -0.763 28.994 29.762 -0.008 0.000 1.387 240 H HN 0.343 nan 8.280 nan 0.000 0.498 241 A N 0.076 122.952 122.820 0.093 0.000 1.969 241 A HA -0.072 4.249 4.320 0.001 0.000 0.218 241 A C 2.838 180.430 177.584 0.013 0.000 1.169 241 A CA 1.415 53.455 52.037 0.005 0.000 0.635 241 A CB -0.839 18.160 19.000 -0.002 0.000 0.810 241 A HN 0.271 nan 8.150 nan 0.000 0.445 242 V N 0.016 119.945 119.914 0.026 0.000 2.287 242 V HA -0.306 3.815 4.120 0.001 0.000 0.248 242 V C 2.509 178.610 176.094 0.011 0.000 1.053 242 V CA 2.508 64.814 62.300 0.009 0.000 1.027 242 V CB -0.655 31.167 31.823 -0.002 0.000 0.646 242 V HN 0.610 nan 8.190 nan 0.000 0.447 243 K N -0.324 120.096 120.400 0.032 0.000 2.044 243 K HA -0.213 4.107 4.320 0.001 0.000 0.210 243 K C 1.871 178.482 176.600 0.019 0.000 1.049 243 K CA 1.953 58.260 56.287 0.033 0.000 0.927 243 K CB -0.373 32.168 32.500 0.069 0.000 0.713 243 K HN 0.421 nan 8.250 nan 0.000 0.443 244 I N -0.558 120.020 120.570 0.012 0.000 2.179 244 I HA -0.257 3.914 4.170 0.001 0.000 0.242 244 I C 2.158 178.265 176.117 -0.017 0.000 1.088 244 I CA 0.853 62.145 61.300 -0.014 0.000 1.357 244 I CB -0.256 37.717 38.000 -0.046 0.000 1.051 244 I HN 0.016 nan 8.210 nan 0.000 0.409 245 V N 0.208 120.115 119.914 -0.013 0.000 2.407 245 V HA -0.214 3.907 4.120 0.001 0.000 0.248 245 V C 2.366 178.454 176.094 -0.010 0.000 1.055 245 V CA 1.684 63.977 62.300 -0.012 0.000 1.049 245 V CB 0.085 31.905 31.823 -0.005 0.000 0.662 245 V HN 0.229 nan 8.190 nan 0.000 0.455 246 V N -0.044 119.865 119.914 -0.008 0.000 2.358 246 V HA -0.202 3.919 4.120 0.001 0.000 0.246 246 V C 2.496 178.584 176.094 -0.010 0.000 1.047 246 V CA 2.217 64.512 62.300 -0.008 0.000 1.035 246 V CB -0.641 31.177 31.823 -0.008 0.000 0.658 246 V HN 0.663 nan 8.190 nan 0.000 0.452 247 E N 1.009 121.203 120.200 -0.010 0.000 2.077 247 E HA -0.168 4.183 4.350 0.001 0.000 0.193 247 E C 2.115 178.704 176.600 -0.018 0.000 0.989 247 E CA 1.704 58.097 56.400 -0.012 0.000 0.800 247 E CB -0.509 29.185 29.700 -0.010 0.000 0.746 247 E HN 0.490 nan 8.360 nan 0.000 0.452 248 A N 0.818 123.625 122.820 -0.022 0.000 1.933 248 A HA -0.052 4.269 4.320 0.001 0.000 0.218 248 A C 2.449 180.018 177.584 -0.025 0.000 1.175 248 A CA 2.095 54.115 52.037 -0.028 0.000 0.628 248 A CB -1.040 17.941 19.000 -0.032 0.000 0.814 248 A HN 0.397 nan 8.150 nan 0.000 0.444 249 A N -0.343 122.465 122.820 -0.020 0.000 1.883 249 A HA -0.191 4.130 4.320 0.001 0.000 0.217 249 A C 2.214 179.786 177.584 -0.020 0.000 1.186 249 A CA 1.739 53.764 52.037 -0.021 0.000 0.624 249 A CB -0.517 18.472 19.000 -0.018 0.000 0.822 249 A HN 0.524 nan 8.150 nan 0.000 0.444 250 R N -0.846 119.644 120.500 -0.016 0.000 2.113 250 R HA -0.159 4.181 4.340 0.001 0.000 0.244 250 R C 2.396 178.687 176.300 -0.015 0.000 1.142 250 R CA 2.030 58.121 56.100 -0.014 0.000 0.953 250 R CB -0.245 30.048 30.300 -0.011 0.000 0.860 250 R HN 0.499 nan 8.270 nan 0.000 0.438 251 R N -0.218 120.271 120.500 -0.019 0.000 2.237 251 R HA -0.032 4.308 4.340 0.001 0.000 0.219 251 R C 1.558 177.846 176.300 -0.021 0.000 1.080 251 R CA 0.781 56.869 56.100 -0.021 0.000 0.995 251 R CB 0.083 30.367 30.300 -0.028 0.000 0.875 251 R HN 0.222 nan 8.270 nan 0.000 0.462 252 L N 0.204 121.413 121.223 -0.022 0.000 2.607 252 L HA 0.174 4.514 4.340 0.001 0.000 0.228 252 L C 0.386 177.244 176.870 -0.020 0.000 1.123 252 L CA -0.220 54.607 54.840 -0.021 0.000 0.890 252 L CB 0.180 42.224 42.059 -0.025 0.000 1.103 252 L HN 0.040 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502