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 1gx3_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMAMDLGGYL TRIGLDGRPR PDLGTLHAIV AAHNRSIPFE NLDPLLGIPV DATA SEQUENCE ADLSAEALFA KLVDRRRGGY CYEHNGLLGY VLEELGFEVE RLSGRVVWMR DATA SEQUENCE ADDAPLPAQT HNVLSVAVPG ADGRYLVDVG FGGQTLTSPI RLEAGPVQQT DATA SEQUENCE RHEPYRLTRH GDDHTLAAQV RGEWQPLYTF TTEPRPRIDL EVGSWYVSTH DATA SEQUENCE PGSHFVTGLT VAVVTDDARY NLRGRNLAVH RSGATEHIRF DSAAQVLDAI DATA SEQUENCE VNRFGIDLGD LAGRDVQARV AEVLDT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 0 G C 0.000 174.868 174.900 -0.054 0.000 0.946 0 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 1 M N -1.137 118.429 119.600 -0.056 0.000 7.319 1 M HA 0.279 4.756 4.480 -0.006 0.000 0.103 1 M C -0.760 175.492 176.300 -0.081 0.000 0.480 1 M CA 0.847 56.102 55.300 -0.075 0.000 1.311 1 M CB -0.927 31.615 32.600 -0.097 0.000 0.421 1 M HN 2.281 nan 8.290 nan 0.000 0.567 2 A N 0.676 123.431 122.820 -0.109 0.000 2.583 2 A HA 0.639 4.955 4.320 -0.006 0.000 0.298 2 A C -0.785 176.698 177.584 -0.168 0.000 1.055 2 A CA -0.138 51.834 52.037 -0.109 0.000 0.714 2 A CB 1.335 20.291 19.000 -0.072 0.000 1.277 2 A HN 1.270 nan 8.150 nan 0.000 0.406 3 M N 1.751 121.235 119.600 -0.192 0.000 2.269 3 M HA 0.053 4.530 4.480 -0.006 0.000 0.350 3 M C -0.120 176.039 176.300 -0.235 0.000 1.429 3 M CA 0.347 55.456 55.300 -0.318 0.000 1.063 3 M CB 0.127 32.582 32.600 -0.242 0.000 1.841 3 M HN 0.747 nan 8.290 nan 0.000 0.455 4 D N 5.027 125.226 120.400 -0.335 0.000 2.671 4 D HA 0.018 4.655 4.640 -0.006 0.000 0.228 4 D C 0.908 177.279 176.300 0.118 0.000 1.102 4 D CA -0.090 53.853 54.000 -0.095 0.000 1.044 4 D CB -0.075 40.688 40.800 -0.062 0.000 1.113 4 D HN 0.626 nan 8.370 nan 0.000 0.480 5 L N 2.127 123.420 121.223 0.117 0.000 2.042 5 L HA 0.037 4.373 4.340 -0.006 0.000 0.210 5 L C 2.124 179.141 176.870 0.245 0.000 1.076 5 L CA 2.257 57.232 54.840 0.226 0.000 0.749 5 L CB -0.805 41.345 42.059 0.151 0.000 0.893 5 L HN 0.357 nan 8.230 nan 0.000 0.432 6 G N -1.112 107.781 108.800 0.154 0.000 2.442 6 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.219 6 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.219 6 G C 1.506 176.487 174.900 0.135 0.000 1.141 6 G CA 0.588 45.764 45.100 0.127 0.000 0.763 6 G HN 0.612 nan 8.290 nan 0.000 0.554 7 G N -0.289 108.610 108.800 0.166 0.000 2.408 7 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.217 7 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.217 7 G C 1.613 176.622 174.900 0.181 0.000 1.150 7 G CA 1.062 46.256 45.100 0.156 0.000 0.776 7 G HN 0.468 nan 8.290 nan 0.000 0.542 8 Y N 1.064 121.470 120.300 0.177 0.000 2.200 8 Y HA 0.041 4.586 4.550 -0.008 0.000 0.290 8 Y C 2.501 178.431 175.900 0.050 0.000 1.137 8 Y CA 1.166 59.317 58.100 0.085 0.000 1.163 8 Y CB -0.207 38.318 38.460 0.107 0.000 0.988 8 Y HN 0.094 nan 8.280 nan 0.000 0.518 9 L N -0.677 120.581 121.223 0.057 0.000 2.046 9 L HA -0.251 4.086 4.340 -0.006 0.000 0.208 9 L C 2.366 179.170 176.870 -0.110 0.000 1.077 9 L CA 1.863 56.675 54.840 -0.047 0.000 0.747 9 L CB -0.963 41.155 42.059 0.099 0.000 0.896 9 L HN 0.229 nan 8.230 nan 0.000 0.432 10 T N -0.872 113.651 114.554 -0.051 0.000 2.684 10 T HA -0.265 4.081 4.350 -0.006 0.000 0.267 10 T C 1.989 176.627 174.700 -0.103 0.000 1.036 10 T CA 1.665 63.733 62.100 -0.052 0.000 1.148 10 T CB -0.232 68.629 68.868 -0.010 0.000 0.863 10 T HN 0.152 nan 8.240 nan 0.000 0.436 11 R N 1.802 122.214 120.500 -0.147 0.000 2.117 11 R HA -0.049 4.287 4.340 -0.006 0.000 0.243 11 R C 1.989 178.145 176.300 -0.240 0.000 1.143 11 R CA 1.348 57.339 56.100 -0.183 0.000 0.968 11 R CB -0.735 29.438 30.300 -0.211 0.000 0.863 11 R HN 0.694 nan 8.270 nan 0.000 0.444 12 I N -3.409 116.954 120.570 -0.345 0.000 3.855 12 I HA 0.441 4.607 4.170 -0.006 0.000 0.327 12 I C 0.684 176.717 176.117 -0.140 0.000 1.359 12 I CA 0.390 61.522 61.300 -0.280 0.000 1.142 12 I CB 0.229 37.988 38.000 -0.402 0.000 1.041 12 I HN 0.243 nan 8.210 nan 0.000 0.403 13 G N 1.639 110.374 108.800 -0.109 0.000 2.147 13 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.244 13 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.244 13 G C -0.132 174.748 174.900 -0.032 0.000 1.005 13 G CA 0.398 45.465 45.100 -0.055 0.000 0.713 13 G HN 0.445 nan 8.290 nan 0.000 0.515 14 L N -0.022 121.179 121.223 -0.037 0.000 2.304 14 L HA 0.864 5.200 4.340 -0.006 0.000 0.268 14 L C 0.102 176.975 176.870 0.006 0.000 1.010 14 L CA -0.793 54.044 54.840 -0.004 0.000 0.813 14 L CB 1.641 43.707 42.059 0.012 0.000 1.315 14 L HN 0.380 nan 8.230 nan 0.000 0.445 15 D N -0.586 119.828 120.400 0.023 0.000 2.677 15 D HA 0.557 5.194 4.640 -0.006 0.000 0.298 15 D C -0.076 176.248 176.300 0.041 0.000 1.250 15 D CA 0.324 54.342 54.000 0.030 0.000 0.888 15 D CB 1.512 42.324 40.800 0.020 0.000 1.397 15 D HN 0.760 nan 8.370 nan 0.000 0.461 16 G N -0.207 108.616 108.800 0.040 0.000 2.697 16 G HA2 -0.064 3.893 3.960 -0.006 0.000 0.240 16 G HA3 -0.064 3.893 3.960 -0.006 0.000 0.240 16 G C -0.947 173.986 174.900 0.055 0.000 1.346 16 G CA -0.332 44.793 45.100 0.041 0.000 0.887 16 G HN 0.675 nan 8.290 nan 0.000 0.569 17 R N 0.881 121.412 120.500 0.051 0.000 2.451 17 R HA 0.513 4.849 4.340 -0.006 0.000 0.307 17 R C -2.078 174.255 176.300 0.056 0.000 0.965 17 R CA -1.238 54.898 56.100 0.060 0.000 0.865 17 R CB 1.544 31.874 30.300 0.050 0.000 1.174 17 R HN 0.673 nan 8.270 nan 0.000 0.455 18 P HA 0.439 nan 4.420 nan 0.000 0.281 18 P C -0.424 176.902 177.300 0.044 0.000 1.264 18 P CA -0.836 62.304 63.100 0.067 0.000 0.824 18 P CB 1.266 33.027 31.700 0.101 0.000 1.092 19 R N 0.950 121.464 120.500 0.024 0.000 2.694 19 R HA 0.216 4.552 4.340 -0.006 0.000 0.268 19 R C -1.859 174.408 176.300 -0.055 0.000 1.061 19 R CA -1.203 54.885 56.100 -0.020 0.000 1.133 19 R CB -0.234 30.057 30.300 -0.016 0.000 1.020 19 R HN 0.402 nan 8.270 nan 0.000 0.475 20 P HA 0.079 nan 4.420 nan 0.000 0.238 20 P C -1.526 175.494 177.300 -0.466 0.000 1.794 20 P CA -0.127 62.607 63.100 -0.610 0.000 1.088 20 P CB 0.181 31.427 31.700 -0.757 0.000 1.923 21 D N 0.788 121.134 120.400 -0.090 0.000 2.714 21 D HA 0.126 4.762 4.640 -0.006 0.000 0.278 21 D C 0.850 177.270 176.300 0.200 0.000 1.102 21 D CA -0.913 53.107 54.000 0.034 0.000 1.108 21 D CB 0.246 41.053 40.800 0.012 0.000 1.444 21 D HN -0.092 nan 8.370 nan 0.000 0.568 22 L N 0.659 121.948 121.223 0.111 0.000 2.017 22 L HA 0.153 4.489 4.340 -0.006 0.000 0.208 22 L C 2.204 179.167 176.870 0.155 0.000 1.073 22 L CA 2.631 57.519 54.840 0.080 0.000 0.745 22 L CB -1.111 40.946 42.059 -0.003 0.000 0.894 22 L HN 0.698 nan 8.230 nan 0.000 0.432 23 G N -1.803 107.049 108.800 0.087 0.000 2.469 23 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.219 23 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.219 23 G C 1.470 176.444 174.900 0.125 0.000 1.150 23 G CA 1.368 46.506 45.100 0.064 0.000 0.763 23 G HN 0.438 nan 8.290 nan 0.000 0.561 24 T N 0.843 115.490 114.554 0.155 0.000 2.746 24 T HA -0.107 4.239 4.350 -0.006 0.000 0.267 24 T C 2.254 177.045 174.700 0.151 0.000 1.039 24 T CA 1.149 63.358 62.100 0.182 0.000 1.142 24 T CB -0.234 68.787 68.868 0.254 0.000 0.866 24 T HN 0.134 nan 8.240 nan 0.000 0.444 25 L N 0.925 122.224 121.223 0.127 0.000 2.042 25 L HA -0.151 4.185 4.340 -0.006 0.000 0.210 25 L C 2.383 179.204 176.870 -0.082 0.000 1.076 25 L CA 1.876 56.637 54.840 -0.132 0.000 0.749 25 L CB -0.707 41.171 42.059 -0.301 0.000 0.893 25 L HN 0.418 nan 8.230 nan 0.000 0.432 26 H N -0.961 118.069 119.070 -0.067 0.000 2.352 26 H HA -0.110 4.443 4.556 -0.006 0.000 0.299 26 H C 2.067 177.394 175.328 -0.002 0.000 1.097 26 H CA 1.364 57.390 56.048 -0.037 0.000 1.311 26 H CB -0.096 29.651 29.762 -0.025 0.000 1.377 26 H HN 0.540 nan 8.280 nan 0.000 0.504 27 A N 1.167 124.073 122.820 0.143 0.000 1.898 27 A HA -0.100 4.216 4.320 -0.006 0.000 0.216 27 A C 2.587 180.226 177.584 0.091 0.000 1.181 27 A CA 1.002 53.101 52.037 0.104 0.000 0.620 27 A CB -0.662 18.393 19.000 0.092 0.000 0.819 27 A HN 0.253 nan 8.150 nan 0.000 0.442 28 I N -0.460 120.163 120.570 0.088 0.000 2.252 28 I HA -0.201 3.965 4.170 -0.006 0.000 0.245 28 I C 2.349 178.532 176.117 0.110 0.000 1.102 28 I CA 1.032 62.401 61.300 0.115 0.000 1.385 28 I CB -0.320 37.752 38.000 0.119 0.000 1.064 28 I HN 0.148 nan 8.210 nan 0.000 0.414 29 V N 1.146 121.079 119.914 0.031 0.000 2.295 29 V HA -0.316 3.800 4.120 -0.006 0.000 0.246 29 V C 2.736 178.874 176.094 0.073 0.000 1.049 29 V CA 2.106 64.409 62.300 0.004 0.000 1.024 29 V CB -1.025 30.742 31.823 -0.093 0.000 0.648 29 V HN 0.501 nan 8.190 nan 0.000 0.447 30 A N -0.160 122.710 122.820 0.083 0.000 1.902 30 A HA -0.110 4.207 4.320 -0.006 0.000 0.217 30 A C 2.404 180.056 177.584 0.113 0.000 1.181 30 A CA 2.155 54.256 52.037 0.106 0.000 0.623 30 A CB -0.757 18.306 19.000 0.105 0.000 0.818 30 A HN 0.576 nan 8.150 nan 0.000 0.443 31 A N -1.191 121.690 122.820 0.102 0.000 1.898 31 A HA -0.141 4.176 4.320 -0.006 0.000 0.216 31 A C 1.998 179.636 177.584 0.090 0.000 1.181 31 A CA 1.869 53.949 52.037 0.072 0.000 0.620 31 A CB -0.927 18.097 19.000 0.039 0.000 0.819 31 A HN 0.785 nan 8.150 nan 0.000 0.442 32 H N 0.037 119.128 119.070 0.035 0.000 2.319 32 H HA -0.144 4.408 4.556 -0.006 0.000 0.299 32 H C 2.144 177.523 175.328 0.084 0.000 1.092 32 H CA 1.838 57.927 56.048 0.070 0.000 1.302 32 H CB 0.010 29.860 29.762 0.146 0.000 1.373 32 H HN 0.413 nan 8.280 nan 0.000 0.497 33 N N 0.376 119.239 118.700 0.271 0.000 2.061 33 N HA -0.194 4.543 4.740 -0.006 0.000 0.193 33 N C 1.931 177.535 175.510 0.156 0.000 1.030 33 N CA 1.931 55.094 53.050 0.187 0.000 0.856 33 N CB -0.321 38.242 38.487 0.126 0.000 1.023 33 N HN 0.631 nan 8.380 nan 0.000 0.424 34 R N -0.629 119.946 120.500 0.124 0.000 2.276 34 R HA 0.280 4.616 4.340 -0.006 0.000 0.196 34 R C 1.297 177.632 176.300 0.058 0.000 0.961 34 R CA 0.732 56.891 56.100 0.098 0.000 1.024 34 R CB 0.128 30.480 30.300 0.086 0.000 0.940 34 R HN -0.031 nan 8.270 nan 0.000 0.480 35 S N 0.633 116.351 115.700 0.030 0.000 2.502 35 S HA 0.327 4.794 4.470 -0.006 0.000 0.228 35 S C 0.644 175.222 174.600 -0.037 0.000 1.061 35 S CA -0.032 58.151 58.200 -0.029 0.000 0.935 35 S CB 0.412 63.554 63.200 -0.097 0.000 0.809 35 S HN 0.149 nan 8.310 nan 0.000 0.510 36 I N 3.810 124.363 120.570 -0.028 0.000 2.382 36 I HA 0.357 4.523 4.170 -0.006 0.000 0.286 36 I C -2.751 173.496 176.117 0.216 0.000 1.002 36 I CA -2.493 58.810 61.300 0.006 0.000 1.135 36 I CB 2.095 39.990 38.000 -0.175 0.000 1.288 36 I HN -0.027 nan 8.210 nan 0.000 0.448 37 P HA 0.114 nan 4.420 nan 0.000 0.277 37 P C -0.681 176.825 177.300 0.345 0.000 1.240 37 P CA -0.287 62.958 63.100 0.240 0.000 0.798 37 P CB 0.785 32.593 31.700 0.180 0.000 0.979 38 F N 2.372 122.403 119.950 0.136 0.000 2.495 38 F HA 0.225 4.750 4.527 -0.003 0.000 0.365 38 F C 0.417 176.236 175.800 0.032 0.000 1.090 38 F CA 0.659 58.734 58.000 0.125 0.000 1.235 38 F CB 0.483 39.471 39.000 -0.020 0.000 1.119 38 F HN 0.407 nan 8.300 nan 0.000 0.562 39 E N 3.158 123.153 120.200 -0.342 0.000 2.380 39 E HA 0.201 4.547 4.350 -0.006 0.000 0.281 39 E C -1.557 174.835 176.600 -0.346 0.000 0.999 39 E CA -0.989 55.290 56.400 -0.202 0.000 0.800 39 E CB 0.838 30.461 29.700 -0.128 0.000 1.228 39 E HN 0.455 nan 8.360 nan 0.000 0.436 40 N N 3.341 121.953 118.700 -0.146 0.000 2.401 40 N HA 0.117 4.854 4.740 -0.006 0.000 0.264 40 N C 0.205 175.654 175.510 -0.102 0.000 1.238 40 N CA -0.304 52.658 53.050 -0.146 0.000 0.889 40 N CB -0.009 38.545 38.487 0.113 0.000 1.196 40 N HN 0.633 nan 8.380 nan 0.000 0.511 41 L N -0.144 121.010 121.223 -0.116 0.000 2.079 41 L HA -0.172 4.165 4.340 -0.006 0.000 0.210 41 L C 1.530 178.339 176.870 -0.101 0.000 1.081 41 L CA 1.400 56.188 54.840 -0.088 0.000 0.752 41 L CB -0.280 41.730 42.059 -0.082 0.000 0.896 41 L HN 0.082 nan 8.230 nan 0.000 0.433 42 D N -0.209 120.101 120.400 -0.150 0.000 2.077 42 D HA -0.125 4.511 4.640 -0.006 0.000 0.193 42 D C -0.502 175.719 176.300 -0.132 0.000 0.989 42 D CA 1.425 55.337 54.000 -0.146 0.000 0.831 42 D CB -1.527 39.161 40.800 -0.186 0.000 0.979 42 D HN 0.215 nan 8.370 nan 0.000 0.449 43 P HA -0.099 nan 4.420 nan 0.000 0.218 43 P C 1.807 179.076 177.300 -0.052 0.000 1.149 43 P CA 0.668 63.710 63.100 -0.097 0.000 0.817 43 P CB 0.002 31.678 31.700 -0.039 0.000 0.785 44 L N -0.549 120.654 121.223 -0.033 0.000 2.042 44 L HA -0.114 4.222 4.340 -0.006 0.000 0.210 44 L C 2.028 178.874 176.870 -0.041 0.000 1.076 44 L CA 1.849 56.674 54.840 -0.025 0.000 0.749 44 L CB -1.314 40.734 42.059 -0.017 0.000 0.893 44 L HN -0.138 nan 8.230 nan 0.000 0.432 45 L N -0.682 120.511 121.223 -0.051 0.000 2.612 45 L HA 0.272 4.608 4.340 -0.006 0.000 0.230 45 L C 1.405 178.243 176.870 -0.054 0.000 1.140 45 L CA 0.487 55.298 54.840 -0.049 0.000 0.896 45 L CB -0.579 41.451 42.059 -0.049 0.000 1.065 45 L HN 0.526 nan 8.230 nan 0.000 0.447 46 G N 0.713 109.473 108.800 -0.066 0.000 2.141 46 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.242 46 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.242 46 G C 0.173 175.027 174.900 -0.076 0.000 0.982 46 G CA -0.302 44.755 45.100 -0.073 0.000 0.662 46 G HN 0.301 nan 8.290 nan 0.000 0.527 47 I N 2.157 122.678 120.570 -0.081 0.000 2.291 47 I HA 0.273 4.439 4.170 -0.006 0.000 0.290 47 I C -1.935 174.120 176.117 -0.105 0.000 1.050 47 I CA -2.305 58.951 61.300 -0.073 0.000 1.245 47 I CB 1.352 39.311 38.000 -0.068 0.000 1.405 47 I HN -0.141 nan 8.210 nan 0.000 0.478 48 P HA 0.002 nan 4.420 nan 0.000 0.268 48 P C -0.459 176.807 177.300 -0.057 0.000 1.208 48 P CA -0.133 62.886 63.100 -0.136 0.000 0.777 48 P CB 0.612 32.253 31.700 -0.100 0.000 0.875 49 V N 2.163 122.040 119.914 -0.062 0.000 2.270 49 V HA 0.361 4.478 4.120 -0.006 0.000 0.263 49 V C 1.013 177.174 176.094 0.113 0.000 1.066 49 V CA 0.336 62.620 62.300 -0.027 0.000 0.857 49 V CB -0.069 31.656 31.823 -0.163 0.000 1.099 49 V HN 0.723 nan 8.190 nan 0.000 0.476 50 A N 3.062 125.975 122.820 0.154 0.000 2.127 50 A HA 0.251 4.568 4.320 -0.006 0.000 0.204 50 A C 0.794 178.449 177.584 0.118 0.000 1.243 50 A CA 0.187 52.361 52.037 0.229 0.000 0.887 50 A CB 0.265 19.470 19.000 0.340 0.000 0.933 50 A HN 0.612 nan 8.150 nan 0.000 0.479 51 D N 0.331 120.783 120.400 0.088 0.000 2.414 51 D HA 0.477 5.113 4.640 -0.006 0.000 0.232 51 D C -0.134 176.218 176.300 0.087 0.000 1.070 51 D CA -0.214 53.828 54.000 0.070 0.000 0.839 51 D CB 0.932 41.764 40.800 0.053 0.000 1.079 51 D HN 0.176 nan 8.370 nan 0.000 0.521 52 L N 2.756 124.043 121.223 0.107 0.000 2.872 52 L HA 0.148 4.484 4.340 -0.006 0.000 0.245 52 L C 0.972 177.990 176.870 0.246 0.000 1.211 52 L CA -0.401 54.537 54.840 0.164 0.000 1.013 52 L CB -0.047 42.104 42.059 0.154 0.000 1.326 52 L HN 0.286 nan 8.230 nan 0.000 0.525 53 S N -0.293 115.503 115.700 0.160 0.000 2.576 53 S HA 0.275 4.741 4.470 -0.006 0.000 0.272 53 S C 1.499 176.106 174.600 0.012 0.000 1.352 53 S CA 0.036 58.293 58.200 0.095 0.000 1.021 53 S CB 1.824 65.031 63.200 0.012 0.000 0.887 53 S HN 0.239 nan 8.310 nan 0.000 0.542 54 A N 1.680 124.243 122.820 -0.428 0.000 1.908 54 A HA -0.083 4.234 4.320 -0.006 0.000 0.218 54 A C 2.020 179.562 177.584 -0.070 0.000 1.181 54 A CA 1.824 53.523 52.037 -0.564 0.000 0.627 54 A CB -1.199 17.130 19.000 -1.119 0.000 0.818 54 A HN 0.916 nan 8.150 nan 0.000 0.445 55 E N 0.230 120.361 120.200 -0.116 0.000 2.058 55 E HA -0.086 4.261 4.350 -0.006 0.000 0.194 55 E C 2.243 178.871 176.600 0.046 0.000 0.997 55 E CA 1.517 57.891 56.400 -0.043 0.000 0.801 55 E CB -0.521 29.140 29.700 -0.065 0.000 0.746 55 E HN 0.592 nan 8.360 nan 0.000 0.450 56 A N 0.620 123.465 122.820 0.043 0.000 1.873 56 A HA -0.132 4.184 4.320 -0.006 0.000 0.215 56 A C 2.231 179.861 177.584 0.076 0.000 1.186 56 A CA 1.210 53.280 52.037 0.054 0.000 0.616 56 A CB -0.687 18.341 19.000 0.048 0.000 0.823 56 A HN 0.183 nan 8.150 nan 0.000 0.442 57 L N -2.244 119.047 121.223 0.113 0.000 2.056 57 L HA -0.139 4.197 4.340 -0.006 0.000 0.207 57 L C 2.505 179.400 176.870 0.041 0.000 1.078 57 L CA 1.222 56.112 54.840 0.083 0.000 0.749 57 L CB -0.631 41.510 42.059 0.137 0.000 0.901 57 L HN 0.346 nan 8.230 nan 0.000 0.433 58 F N 0.370 120.324 119.950 0.006 0.000 2.134 58 F HA -0.207 4.315 4.527 -0.008 0.000 0.299 58 F C 2.632 178.432 175.800 0.001 0.000 1.097 58 F CA 1.341 59.348 58.000 0.012 0.000 1.264 58 F CB -0.620 38.375 39.000 -0.008 0.000 1.001 58 F HN 0.006 nan 8.300 nan 0.000 0.479 59 A N -0.450 122.474 122.820 0.173 0.000 1.902 59 A HA -0.237 4.079 4.320 -0.006 0.000 0.217 59 A C 2.238 179.843 177.584 0.035 0.000 1.181 59 A CA 2.040 54.128 52.037 0.086 0.000 0.623 59 A CB -0.631 18.401 19.000 0.053 0.000 0.818 59 A HN 0.370 nan 8.150 nan 0.000 0.443 60 K N -1.183 119.222 120.400 0.009 0.000 2.044 60 K HA 0.055 4.372 4.320 -0.006 0.000 0.204 60 K C 1.646 178.210 176.600 -0.061 0.000 1.045 60 K CA 0.909 57.176 56.287 -0.033 0.000 0.951 60 K CB -0.187 32.280 32.500 -0.054 0.000 0.738 60 K HN 0.277 nan 8.250 nan 0.000 0.443 61 L N 0.486 121.655 121.223 -0.090 0.000 2.240 61 L HA -0.035 4.301 4.340 -0.006 0.000 0.211 61 L C 1.874 178.679 176.870 -0.109 0.000 1.106 61 L CA 0.765 55.524 54.840 -0.136 0.000 0.793 61 L CB 0.188 42.128 42.059 -0.198 0.000 0.927 61 L HN 0.032 nan 8.230 nan 0.000 0.446 62 V N -1.543 118.330 119.914 -0.069 0.000 2.602 62 V HA -0.009 4.108 4.120 -0.006 0.000 0.235 62 V C 1.642 177.747 176.094 0.018 0.000 1.087 62 V CA 0.845 63.134 62.300 -0.019 0.000 1.117 62 V CB -0.304 31.546 31.823 0.045 0.000 0.820 62 V HN 0.214 nan 8.190 nan 0.000 0.490 63 D N 0.399 120.828 120.400 0.050 0.000 2.312 63 D HA -0.040 4.596 4.640 -0.006 0.000 0.211 63 D C 1.981 178.287 176.300 0.009 0.000 0.964 63 D CA 0.893 54.916 54.000 0.039 0.000 0.877 63 D CB -0.017 40.815 40.800 0.053 0.000 0.924 63 D HN 0.370 nan 8.370 nan 0.000 0.515 64 R N -0.329 120.167 120.500 -0.007 0.000 2.476 64 R HA 0.266 4.602 4.340 -0.006 0.000 0.276 64 R C 0.181 176.464 176.300 -0.028 0.000 0.941 64 R CA -0.349 55.741 56.100 -0.018 0.000 1.088 64 R CB 1.053 31.340 30.300 -0.022 0.000 1.216 64 R HN -0.095 nan 8.270 nan 0.000 0.533 65 R N 1.493 121.972 120.500 -0.035 0.000 3.423 65 R HA -0.142 4.194 4.340 -0.006 0.000 0.271 65 R C -0.942 175.334 176.300 -0.040 0.000 1.093 65 R CA 0.521 56.599 56.100 -0.037 0.000 0.730 65 R CB -0.545 29.739 30.300 -0.026 0.000 1.190 65 R HN 0.017 nan 8.270 nan 0.000 0.437 66 R N -1.026 119.439 120.500 -0.058 0.000 2.832 66 R HA 0.579 4.915 4.340 -0.006 0.000 0.271 66 R C 0.656 176.899 176.300 -0.095 0.000 0.996 66 R CA 0.015 56.072 56.100 -0.072 0.000 0.977 66 R CB 1.740 31.989 30.300 -0.084 0.000 1.168 66 R HN 0.235 nan 8.270 nan 0.000 0.482 67 G N -0.997 107.744 108.800 -0.099 0.000 2.702 67 G HA2 0.696 4.652 3.960 -0.006 0.000 0.254 67 G HA3 0.696 4.652 3.960 -0.006 0.000 0.254 67 G C -0.582 174.186 174.900 -0.219 0.000 1.380 67 G CA -0.195 44.834 45.100 -0.119 0.000 1.042 67 G HN 0.636 nan 8.290 nan 0.000 0.557 68 G N -2.254 106.390 108.800 -0.260 0.000 2.548 68 G HA2 0.555 4.511 3.960 -0.006 0.000 0.301 68 G HA3 0.555 4.511 3.960 -0.006 0.000 0.301 68 G C -0.955 173.736 174.900 -0.347 0.000 1.349 68 G CA -0.337 44.565 45.100 -0.330 0.000 0.792 68 G HN 0.953 nan 8.290 nan 0.000 0.481 69 Y N -1.827 118.170 120.300 -0.505 0.000 2.564 69 Y HA 0.415 4.962 4.550 -0.004 0.000 0.347 69 Y C 2.330 178.182 175.900 -0.080 0.000 1.284 69 Y CA -0.258 57.407 58.100 -0.726 0.000 1.449 69 Y CB 0.299 38.223 38.460 -0.894 0.000 1.606 69 Y HN 0.843 nan 8.280 nan 0.000 0.594 70 C N -0.807 118.569 119.300 0.126 0.000 2.398 70 C HA -0.230 4.227 4.460 -0.006 0.000 0.276 70 C C 2.225 177.240 174.990 0.041 0.000 1.222 70 C CA 1.031 60.119 59.018 0.117 0.000 1.746 70 C CB -2.171 25.616 27.740 0.078 0.000 2.039 70 C HN 0.888 nan 8.230 nan 0.000 0.470 71 Y N 2.036 122.364 120.300 0.047 0.000 2.274 71 Y HA -0.090 4.457 4.550 -0.006 0.000 0.290 71 Y C 2.715 178.679 175.900 0.107 0.000 1.145 71 Y CA 2.177 60.316 58.100 0.066 0.000 1.203 71 Y CB -0.430 38.103 38.460 0.121 0.000 0.984 71 Y HN 0.497 nan 8.280 nan 0.000 0.533 72 E N -1.287 119.106 120.200 0.322 0.000 2.051 72 E HA -0.159 4.187 4.350 -0.006 0.000 0.189 72 E C 1.963 178.597 176.600 0.056 0.000 0.979 72 E CA 0.775 57.255 56.400 0.135 0.000 0.803 72 E CB -0.204 29.511 29.700 0.024 0.000 0.761 72 E HN 0.519 nan 8.360 nan 0.000 0.451 73 H N 0.990 120.122 119.070 0.104 0.000 2.251 73 H HA -0.087 4.467 4.556 -0.004 0.000 0.294 73 H C 1.996 177.324 175.328 0.000 0.000 1.078 73 H CA 1.493 57.615 56.048 0.122 0.000 1.246 73 H CB -0.144 29.705 29.762 0.145 0.000 1.358 73 H HN 0.123 nan 8.280 nan 0.000 0.488 74 N N 0.243 118.985 118.700 0.070 0.000 2.244 74 N HA -0.090 4.646 4.740 -0.006 0.000 0.183 74 N C 2.167 177.608 175.510 -0.115 0.000 1.016 74 N CA 0.859 53.856 53.050 -0.089 0.000 0.866 74 N CB -0.627 37.753 38.487 -0.178 0.000 0.980 74 N HN 0.386 nan 8.380 nan 0.000 0.430 75 G N 1.994 110.763 108.800 -0.052 0.000 2.514 75 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.217 75 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.217 75 G C 1.584 176.430 174.900 -0.089 0.000 1.198 75 G CA 0.810 45.854 45.100 -0.094 0.000 0.780 75 G HN 0.268 nan 8.290 nan 0.000 0.565 76 L N 0.172 121.416 121.223 0.035 0.000 1.970 76 L HA -0.000 4.336 4.340 -0.006 0.000 0.212 76 L C 2.580 179.393 176.870 -0.096 0.000 1.071 76 L CA 1.965 56.814 54.840 0.015 0.000 0.751 76 L CB -0.800 41.213 42.059 -0.078 0.000 0.889 76 L HN 0.199 nan 8.230 nan 0.000 0.432 77 L N 0.068 121.228 121.223 -0.105 0.000 2.079 77 L HA -0.034 4.302 4.340 -0.006 0.000 0.210 77 L C 2.322 179.084 176.870 -0.179 0.000 1.081 77 L CA 2.071 56.805 54.840 -0.178 0.000 0.752 77 L CB -1.494 40.441 42.059 -0.207 0.000 0.896 77 L HN 0.366 nan 8.230 nan 0.000 0.433 78 G N -1.481 107.196 108.800 -0.204 0.000 2.446 78 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.217 78 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.217 78 G C 1.479 176.287 174.900 -0.153 0.000 1.168 78 G CA 1.202 46.163 45.100 -0.232 0.000 0.771 78 G HN 0.521 nan 8.290 nan 0.000 0.551 79 Y N 0.241 120.533 120.300 -0.013 0.000 2.145 79 Y HA -0.140 4.409 4.550 -0.002 0.000 0.286 79 Y C 3.113 179.033 175.900 0.033 0.000 1.145 79 Y CA 0.767 58.893 58.100 0.044 0.000 1.148 79 Y CB -0.428 38.114 38.460 0.136 0.000 0.981 79 Y HN 0.043 nan 8.280 nan 0.000 0.507 80 V N 0.448 120.427 119.914 0.109 0.000 2.287 80 V HA -0.326 3.790 4.120 -0.006 0.000 0.248 80 V C 2.241 178.373 176.094 0.063 0.000 1.053 80 V CA 1.813 64.111 62.300 -0.003 0.000 1.027 80 V CB -0.782 30.796 31.823 -0.408 0.000 0.646 80 V HN 0.408 nan 8.190 nan 0.000 0.447 81 L N -0.509 120.727 121.223 0.021 0.000 2.046 81 L HA -0.206 4.131 4.340 -0.006 0.000 0.208 81 L C 2.605 179.620 176.870 0.243 0.000 1.077 81 L CA 1.762 56.658 54.840 0.094 0.000 0.747 81 L CB -0.662 41.315 42.059 -0.137 0.000 0.896 81 L HN 0.381 nan 8.230 nan 0.000 0.432 82 E N -0.153 120.134 120.200 0.145 0.000 2.085 82 E HA -0.288 4.059 4.350 -0.006 0.000 0.194 82 E C 2.046 178.727 176.600 0.134 0.000 0.994 82 E CA 1.367 57.851 56.400 0.141 0.000 0.801 82 E CB 0.006 29.777 29.700 0.117 0.000 0.743 82 E HN 0.305 nan 8.360 nan 0.000 0.453 83 E N 0.906 121.188 120.200 0.136 0.000 2.153 83 E HA -0.144 4.202 4.350 -0.006 0.000 0.194 83 E C 1.770 178.431 176.600 0.101 0.000 0.988 83 E CA 0.908 57.371 56.400 0.105 0.000 0.811 83 E CB -0.107 29.656 29.700 0.105 0.000 0.746 83 E HN 0.232 nan 8.360 nan 0.000 0.466 84 L N -1.648 119.666 121.223 0.151 0.000 2.395 84 L HA 0.169 4.506 4.340 -0.006 0.000 0.218 84 L C 1.570 178.440 176.870 0.001 0.000 1.130 84 L CA 0.645 55.564 54.840 0.131 0.000 0.826 84 L CB 0.009 42.237 42.059 0.281 0.000 0.941 84 L HN 0.455 nan 8.230 nan 0.000 0.451 85 G N -1.223 107.584 108.800 0.011 0.000 2.205 85 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.180 85 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.180 85 G C 0.106 174.911 174.900 -0.158 0.000 1.004 85 G CA -0.693 44.345 45.100 -0.104 0.000 0.670 85 G HN 0.092 nan 8.290 nan 0.000 0.496 86 F N 1.479 121.436 119.950 0.013 0.000 2.406 86 F HA 0.582 5.105 4.527 -0.007 0.000 0.327 86 F C 0.924 176.728 175.800 0.008 0.000 1.153 86 F CA -0.387 57.618 58.000 0.008 0.000 1.218 86 F CB 0.809 39.807 39.000 -0.002 0.000 1.215 86 F HN -0.016 nan 8.300 nan 0.000 0.570 87 E N 1.692 122.011 120.200 0.198 0.000 2.175 87 E HA 0.482 4.828 4.350 -0.006 0.000 0.278 87 E C -1.735 174.918 176.600 0.089 0.000 0.969 87 E CA -0.411 56.056 56.400 0.111 0.000 0.796 87 E CB 1.669 31.413 29.700 0.074 0.000 1.104 87 E HN 0.420 nan 8.360 nan 0.000 0.395 88 V N 4.585 124.525 119.914 0.044 0.000 2.531 88 V HA 0.315 4.431 4.120 -0.006 0.000 0.301 88 V C -0.451 175.625 176.094 -0.030 0.000 1.034 88 V CA -0.806 61.490 62.300 -0.007 0.000 0.865 88 V CB 1.758 33.558 31.823 -0.039 0.000 0.995 88 V HN 0.652 nan 8.190 nan 0.000 0.424 89 E N 3.280 123.454 120.200 -0.044 0.000 2.191 89 E HA 0.616 4.963 4.350 -0.006 0.000 0.274 89 E C -0.939 175.604 176.600 -0.094 0.000 0.948 89 E CA -1.051 55.318 56.400 -0.053 0.000 0.802 89 E CB 2.101 31.781 29.700 -0.034 0.000 1.137 89 E HN 0.427 nan 8.360 nan 0.000 0.397 90 R N 2.006 122.449 120.500 -0.094 0.000 2.265 90 R HA 0.408 4.744 4.340 -0.006 0.000 0.319 90 R C -0.587 175.650 176.300 -0.104 0.000 1.006 90 R CA -0.133 55.893 56.100 -0.124 0.000 0.880 90 R CB 0.442 30.676 30.300 -0.110 0.000 1.077 90 R HN 0.350 nan 8.270 nan 0.000 0.454 91 L N 1.093 122.221 121.223 -0.157 0.000 2.322 91 L HA 0.658 4.994 4.340 -0.006 0.000 0.269 91 L C -0.009 176.767 176.870 -0.156 0.000 1.012 91 L CA -0.918 53.847 54.840 -0.126 0.000 0.815 91 L CB 2.090 44.056 42.059 -0.155 0.000 1.295 91 L HN 0.712 nan 8.230 nan 0.000 0.438 92 S N -0.404 115.260 115.700 -0.061 0.000 2.566 92 S HA 0.943 5.409 4.470 -0.006 0.000 0.298 92 S C -0.466 174.151 174.600 0.028 0.000 1.083 92 S CA -0.639 57.524 58.200 -0.061 0.000 0.978 92 S CB 2.241 65.452 63.200 0.018 0.000 1.073 92 S HN 0.865 nan 8.310 nan 0.000 0.491 93 G N 0.566 109.373 108.800 0.012 0.000 2.690 93 G HA2 0.646 4.602 3.960 -0.006 0.000 0.291 93 G HA3 0.646 4.602 3.960 -0.006 0.000 0.291 93 G C -1.606 173.382 174.900 0.146 0.000 1.403 93 G CA -1.120 44.057 45.100 0.129 0.000 0.864 93 G HN 0.719 nan 8.290 nan 0.000 0.480 94 R N 0.227 120.846 120.500 0.197 0.000 2.338 94 R HA 0.500 4.836 4.340 -0.006 0.000 0.317 94 R C -0.662 175.777 176.300 0.231 0.000 0.968 94 R CA -0.686 55.521 56.100 0.179 0.000 0.849 94 R CB 2.367 32.750 30.300 0.138 0.000 1.128 94 R HN 0.280 nan 8.270 nan 0.000 0.448 95 V N 4.170 124.219 119.914 0.225 0.000 2.488 95 V HA 0.033 4.149 4.120 -0.006 0.000 0.277 95 V C 1.121 177.360 176.094 0.242 0.000 1.046 95 V CA -0.067 62.402 62.300 0.282 0.000 0.986 95 V CB 1.304 33.312 31.823 0.309 0.000 0.989 95 V HN 0.757 nan 8.190 nan 0.000 0.475 96 V N 1.310 121.382 119.914 0.264 0.000 3.380 96 V HA 0.319 4.435 4.120 -0.006 0.000 0.307 96 V C 0.232 176.491 176.094 0.276 0.000 1.434 96 V CA -0.509 61.917 62.300 0.210 0.000 1.075 96 V CB -0.204 31.710 31.823 0.152 0.000 0.954 96 V HN 0.738 nan 8.190 nan 0.000 0.444 97 W N 3.387 124.762 121.300 0.125 0.000 2.505 97 W HA 0.421 5.077 4.660 -0.006 0.000 0.332 97 W C 0.928 177.471 176.519 0.039 0.000 1.434 97 W CA -0.423 56.986 57.345 0.107 0.000 1.320 97 W CB 0.284 29.857 29.460 0.188 0.000 1.363 97 W HN 0.346 nan 8.180 nan 0.000 0.565 98 M N 3.323 122.958 119.600 0.059 0.000 2.818 98 M HA -0.307 4.169 4.480 -0.006 0.000 0.194 98 M C 0.220 176.494 176.300 -0.044 0.000 0.586 98 M CA 1.102 56.337 55.300 -0.108 0.000 0.664 98 M CB -2.198 30.200 32.600 -0.338 0.000 2.418 98 M HN 0.518 nan 8.290 nan 0.000 0.517 99 R N 0.370 120.886 120.500 0.026 0.000 2.390 99 R HA 0.642 4.979 4.340 -0.006 0.000 0.291 99 R C 0.876 177.183 176.300 0.011 0.000 1.070 99 R CA 0.357 56.467 56.100 0.017 0.000 1.014 99 R CB 0.938 31.265 30.300 0.045 0.000 1.007 99 R HN 0.389 nan 8.270 nan 0.000 0.466 100 A N 1.694 124.512 122.820 -0.002 0.000 2.521 100 A HA -0.123 4.193 4.320 -0.006 0.000 0.237 100 A C 0.931 178.517 177.584 0.004 0.000 1.087 100 A CA 0.153 52.188 52.037 -0.003 0.000 0.777 100 A CB 0.163 19.159 19.000 -0.007 0.000 1.035 100 A HN 0.866 nan 8.150 nan 0.000 0.510 101 D N -0.588 119.812 120.400 0.001 0.000 2.117 101 D HA -0.131 4.505 4.640 -0.006 0.000 0.197 101 D C 0.703 177.002 176.300 -0.001 0.000 0.987 101 D CA 1.886 55.886 54.000 0.000 0.000 0.829 101 D CB 0.066 40.864 40.800 -0.003 0.000 0.961 101 D HN 0.638 nan 8.370 nan 0.000 0.460 102 D N -0.624 119.775 120.400 -0.001 0.000 2.643 102 D HA 0.244 4.880 4.640 -0.006 0.000 0.244 102 D C -0.058 176.244 176.300 0.003 0.000 1.257 102 D CA -0.437 53.562 54.000 -0.002 0.000 0.831 102 D CB -0.393 40.405 40.800 -0.004 0.000 1.043 102 D HN 0.125 nan 8.370 nan 0.000 0.488 103 A N 1.544 124.368 122.820 0.006 0.000 2.448 103 A HA 0.453 4.769 4.320 -0.006 0.000 0.239 103 A C -1.913 175.679 177.584 0.014 0.000 1.080 103 A CA -0.740 51.303 52.037 0.011 0.000 0.779 103 A CB -0.340 18.669 19.000 0.014 0.000 1.026 103 A HN 0.219 nan 8.150 nan 0.000 0.499 104 P HA 0.265 nan 4.420 nan 0.000 0.272 104 P C -0.324 176.989 177.300 0.023 0.000 1.230 104 P CA -0.615 62.496 63.100 0.018 0.000 0.788 104 P CB 0.269 31.982 31.700 0.021 0.000 0.949 105 L N 3.885 125.121 121.223 0.020 0.000 2.601 105 L HA 0.128 4.465 4.340 -0.006 0.000 0.277 105 L C -2.063 174.827 176.870 0.035 0.000 1.219 105 L CA -0.677 54.178 54.840 0.026 0.000 0.915 105 L CB -1.022 41.048 42.059 0.018 0.000 1.160 105 L HN 0.334 nan 8.230 nan 0.000 0.494 106 P HA 0.369 nan 4.420 nan 0.000 0.276 106 P C -1.100 176.232 177.300 0.053 0.000 1.252 106 P CA -0.617 62.521 63.100 0.064 0.000 0.802 106 P CB 0.694 32.450 31.700 0.093 0.000 1.035 107 A N 1.190 124.039 122.820 0.050 0.000 2.406 107 A HA 0.092 4.408 4.320 -0.006 0.000 0.243 107 A C 0.082 177.702 177.584 0.060 0.000 1.082 107 A CA -0.253 51.785 52.037 0.001 0.000 0.786 107 A CB -0.437 18.523 19.000 -0.066 0.000 1.029 107 A HN 0.568 nan 8.150 nan 0.000 0.495 108 Q N 0.469 120.295 119.800 0.043 0.000 2.300 108 Q HA 0.215 4.551 4.340 -0.006 0.000 0.262 108 Q C 0.727 176.817 176.000 0.151 0.000 1.109 108 Q CA 0.708 56.566 55.803 0.091 0.000 0.905 108 Q CB 0.213 28.996 28.738 0.075 0.000 1.280 108 Q HN 0.840 nan 8.270 nan 0.000 0.426 109 T N -1.959 112.703 114.554 0.180 0.000 3.058 109 T HA 0.095 4.441 4.350 -0.006 0.000 0.278 109 T C -0.250 174.514 174.700 0.105 0.000 0.974 109 T CA -0.275 61.980 62.100 0.258 0.000 0.893 109 T CB 0.247 69.290 68.868 0.291 0.000 1.138 109 T HN 0.483 nan 8.240 nan 0.000 0.529 110 H N 1.555 120.528 119.070 -0.161 0.000 2.637 110 H HA 0.639 5.191 4.556 -0.006 0.000 0.363 110 H C -1.183 173.860 175.328 -0.474 0.000 1.131 110 H CA -1.138 54.677 56.048 -0.389 0.000 1.183 110 H CB 1.664 31.229 29.762 -0.329 0.000 1.637 110 H HN 0.308 nan 8.280 nan 0.000 0.531 111 N N 4.183 122.306 118.700 -0.962 0.000 2.314 111 N HA 0.528 5.264 4.740 -0.006 0.000 0.294 111 N C -1.258 173.714 175.510 -0.897 0.000 1.029 111 N CA -0.531 52.076 53.050 -0.738 0.000 0.845 111 N CB 1.655 39.764 38.487 -0.629 0.000 1.321 111 N HN 0.385 nan 8.380 nan 0.000 0.481 112 V N 0.768 120.264 119.914 -0.696 0.000 3.167 112 V HA 0.688 4.804 4.120 -0.006 0.000 0.310 112 V C -1.013 174.837 176.094 -0.407 0.000 1.207 112 V CA -0.881 61.054 62.300 -0.609 0.000 1.059 112 V CB 1.831 33.223 31.823 -0.718 0.000 1.079 112 V HN 0.483 nan 8.190 nan 0.000 0.446 113 L N 1.574 122.595 121.223 -0.337 0.000 2.342 113 L HA 0.769 5.105 4.340 -0.006 0.000 0.271 113 L C -0.123 176.618 176.870 -0.215 0.000 1.008 113 L CA -0.494 54.197 54.840 -0.249 0.000 0.818 113 L CB 1.982 43.910 42.059 -0.218 0.000 1.296 113 L HN 0.875 nan 8.230 nan 0.000 0.427 114 S N 1.805 117.414 115.700 -0.151 0.000 2.596 114 S HA 0.699 5.166 4.470 -0.006 0.000 0.318 114 S C -0.945 173.630 174.600 -0.042 0.000 1.097 114 S CA -0.475 57.669 58.200 -0.094 0.000 1.080 114 S CB 1.126 64.281 63.200 -0.075 0.000 0.991 114 S HN 0.308 nan 8.310 nan 0.000 0.471 115 V N 4.058 123.975 119.914 0.005 0.000 2.540 115 V HA 0.798 4.914 4.120 -0.006 0.000 0.302 115 V C 0.217 176.399 176.094 0.146 0.000 1.035 115 V CA -0.810 61.515 62.300 0.043 0.000 0.873 115 V CB 1.508 33.314 31.823 -0.030 0.000 0.992 115 V HN 1.031 nan 8.190 nan 0.000 0.428 116 A N 4.584 127.498 122.820 0.157 0.000 2.276 116 A HA 0.790 5.107 4.320 -0.006 0.000 0.316 116 A C -0.589 177.149 177.584 0.258 0.000 1.229 116 A CA -0.450 51.699 52.037 0.186 0.000 0.851 116 A CB 1.034 20.104 19.000 0.116 0.000 1.165 116 A HN 0.686 nan 8.150 nan 0.000 0.513 117 V N 4.982 125.064 119.914 0.279 0.000 2.370 117 V HA 0.294 4.410 4.120 -0.006 0.000 0.283 117 V C -2.269 173.893 176.094 0.112 0.000 1.023 117 V CA -1.657 60.806 62.300 0.271 0.000 0.857 117 V CB 1.370 33.330 31.823 0.227 0.000 0.985 117 V HN 0.780 nan 8.190 nan 0.000 0.443 118 P HA 0.201 nan 4.420 nan 0.000 0.261 118 P C 0.915 178.214 177.300 -0.000 0.000 1.183 118 P CA 1.317 64.397 63.100 -0.032 0.000 0.761 118 P CB 0.500 32.129 31.700 -0.119 0.000 0.785 119 G N 1.823 110.637 108.800 0.023 0.000 2.141 119 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.242 119 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.242 119 G C 0.132 175.072 174.900 0.066 0.000 0.982 119 G CA -0.090 45.030 45.100 0.033 0.000 0.662 119 G HN 0.876 nan 8.290 nan 0.000 0.527 120 A N -0.252 122.631 122.820 0.105 0.000 2.449 120 A HA 0.682 4.998 4.320 -0.006 0.000 0.302 120 A C -0.519 177.164 177.584 0.164 0.000 1.048 120 A CA -0.445 51.690 52.037 0.164 0.000 0.708 120 A CB 1.348 20.502 19.000 0.256 0.000 1.274 120 A HN 0.098 nan 8.150 nan 0.000 0.410 121 D N 0.888 121.367 120.400 0.132 0.000 2.339 121 D HA 0.491 5.127 4.640 -0.006 0.000 0.245 121 D C 1.195 177.527 176.300 0.054 0.000 1.115 121 D CA 1.752 55.800 54.000 0.079 0.000 0.917 121 D CB 1.211 42.040 40.800 0.049 0.000 1.192 121 D HN 1.305 nan 8.370 nan 0.000 0.428 122 G N 1.462 110.275 108.800 0.021 0.000 2.569 122 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.259 122 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.259 122 G C -0.323 174.569 174.900 -0.013 0.000 1.263 122 G CA -0.280 44.803 45.100 -0.027 0.000 0.928 122 G HN 0.609 nan 8.290 nan 0.000 0.572 123 R N -1.604 118.837 120.500 -0.099 0.000 2.888 123 R HA 0.617 4.953 4.340 -0.006 0.000 0.264 123 R C -1.598 174.551 176.300 -0.251 0.000 1.045 123 R CA -0.785 55.291 56.100 -0.039 0.000 0.962 123 R CB 1.643 31.935 30.300 -0.014 0.000 1.210 123 R HN 0.462 nan 8.270 nan 0.000 0.479 124 Y N 0.626 120.915 120.300 -0.019 0.000 2.376 124 Y HA 0.311 4.858 4.550 -0.006 0.000 0.340 124 Y C -0.342 175.504 175.900 -0.091 0.000 0.965 124 Y CA -0.902 57.169 58.100 -0.048 0.000 1.078 124 Y CB 1.641 40.061 38.460 -0.067 0.000 1.193 124 Y HN 0.317 nan 8.280 nan 0.000 0.452 125 L N 4.740 125.961 121.223 -0.004 0.000 2.360 125 L HA 0.546 4.883 4.340 -0.006 0.000 0.276 125 L C -0.974 175.841 176.870 -0.092 0.000 1.121 125 L CA -0.017 54.775 54.840 -0.081 0.000 0.845 125 L CB 0.294 42.307 42.059 -0.076 0.000 1.143 125 L HN 0.421 nan 8.230 nan 0.000 0.452 126 V N 4.661 124.484 119.914 -0.152 0.000 2.531 126 V HA 0.494 4.611 4.120 -0.006 0.000 0.301 126 V C -1.106 174.868 176.094 -0.201 0.000 1.034 126 V CA -0.582 61.610 62.300 -0.180 0.000 0.865 126 V CB 1.759 33.460 31.823 -0.204 0.000 0.995 126 V HN 0.788 nan 8.190 nan 0.000 0.424 127 D N 3.349 123.645 120.400 -0.174 0.000 2.478 127 D HA 0.313 4.949 4.640 -0.006 0.000 0.240 127 D C 0.037 176.273 176.300 -0.106 0.000 1.364 127 D CA -0.290 53.626 54.000 -0.140 0.000 0.987 127 D CB 2.075 42.841 40.800 -0.057 0.000 1.328 127 D HN 0.374 nan 8.370 nan 0.000 0.584 128 V N 1.855 121.685 119.914 -0.141 0.000 3.376 128 V HA 0.577 4.694 4.120 -0.006 0.000 0.313 128 V C 1.102 177.122 176.094 -0.123 0.000 1.393 128 V CA 0.610 62.820 62.300 -0.150 0.000 1.125 128 V CB 0.713 32.333 31.823 -0.339 0.000 1.037 128 V HN 0.462 nan 8.190 nan 0.000 0.440 129 G N -0.988 107.818 108.800 0.010 0.000 3.192 129 G HA2 0.106 4.062 3.960 -0.006 0.000 0.239 129 G HA3 0.106 4.062 3.960 -0.006 0.000 0.239 129 G C 0.696 175.797 174.900 0.335 0.000 1.084 129 G CA 0.127 45.312 45.100 0.141 0.000 0.784 129 G HN 0.434 nan 8.290 nan 0.000 0.540 130 F N 2.032 122.009 119.950 0.045 0.000 2.797 130 F HA 0.388 4.911 4.527 -0.006 0.000 0.302 130 F C 1.491 177.091 175.800 -0.334 0.000 1.130 130 F CA 0.498 58.426 58.000 -0.120 0.000 1.387 130 F CB 0.335 39.275 39.000 -0.100 0.000 1.107 130 F HN 0.326 nan 8.300 nan 0.000 0.577 131 G N 0.114 108.688 108.800 -0.377 0.000 2.475 131 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.223 131 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.223 131 G C 1.041 175.777 174.900 -0.274 0.000 1.201 131 G CA -0.269 44.423 45.100 -0.680 0.000 0.962 131 G HN 0.561 nan 8.290 nan 0.000 0.586 132 G N -0.688 107.966 108.800 -0.243 0.000 2.450 132 G HA2 0.038 3.995 3.960 -0.006 0.000 0.220 132 G HA3 0.038 3.995 3.960 -0.006 0.000 0.220 132 G C 1.425 176.288 174.900 -0.061 0.000 1.130 132 G CA 2.122 47.170 45.100 -0.085 0.000 0.760 132 G HN 0.902 nan 8.290 nan 0.000 0.557 133 Q N 0.187 119.937 119.800 -0.084 0.000 2.201 133 Q HA 0.283 4.620 4.340 -0.006 0.000 0.217 133 Q C 0.742 176.832 176.000 0.150 0.000 0.860 133 Q CA -0.220 55.576 55.803 -0.011 0.000 0.984 133 Q CB -0.334 28.282 28.738 -0.204 0.000 1.095 133 Q HN 0.233 nan 8.270 nan 0.000 0.477 134 T N -0.280 114.343 114.554 0.116 0.000 2.900 134 T HA 0.225 4.572 4.350 -0.006 0.000 0.307 134 T C 0.057 174.766 174.700 0.015 0.000 1.065 134 T CA -0.321 61.866 62.100 0.145 0.000 1.105 134 T CB 0.241 69.158 68.868 0.080 0.000 0.979 134 T HN 0.359 nan 8.240 nan 0.000 0.544 135 L N 3.401 124.563 121.223 -0.102 0.000 2.490 135 L HA 0.148 4.484 4.340 -0.006 0.000 0.274 135 L C 1.808 178.554 176.870 -0.208 0.000 1.201 135 L CA 0.131 54.750 54.840 -0.367 0.000 0.869 135 L CB 0.914 42.742 42.059 -0.386 0.000 1.123 135 L HN 0.924 nan 8.230 nan 0.000 0.484 136 T N -2.813 111.626 114.554 -0.191 0.000 3.044 136 T HA 0.234 4.580 4.350 -0.006 0.000 0.260 136 T C 0.425 175.119 174.700 -0.009 0.000 1.019 136 T CA -0.297 61.778 62.100 -0.041 0.000 0.921 136 T CB 0.288 69.199 68.868 0.072 0.000 1.053 136 T HN 0.421 nan 8.240 nan 0.000 0.533 137 S N 2.412 118.053 115.700 -0.098 0.000 2.595 137 S HA 0.668 5.134 4.470 -0.006 0.000 0.281 137 S C -3.031 171.427 174.600 -0.236 0.000 1.117 137 S CA -1.312 56.807 58.200 -0.135 0.000 0.873 137 S CB 2.200 65.383 63.200 -0.029 0.000 1.108 137 S HN 0.137 nan 8.310 nan 0.000 0.477 138 P HA 0.370 nan 4.420 nan 0.000 0.271 138 P C -0.819 176.435 177.300 -0.077 0.000 1.216 138 P CA -0.314 62.630 63.100 -0.259 0.000 0.776 138 P CB 0.159 31.613 31.700 -0.409 0.000 0.881 139 I N -1.105 119.497 120.570 0.054 0.000 2.892 139 I HA 0.581 4.747 4.170 -0.006 0.000 0.306 139 I C -0.127 176.030 176.117 0.068 0.000 1.078 139 I CA -1.838 59.528 61.300 0.110 0.000 1.032 139 I CB 2.318 40.338 38.000 0.035 0.000 1.229 139 I HN 0.094 nan 8.210 nan 0.000 0.435 140 R N 2.808 123.268 120.500 -0.067 0.000 2.537 140 R HA 0.200 4.536 4.340 -0.006 0.000 0.280 140 R C -0.453 175.739 176.300 -0.180 0.000 1.058 140 R CA -0.672 55.206 56.100 -0.370 0.000 1.057 140 R CB 0.542 30.683 30.300 -0.267 0.000 0.973 140 R HN 0.449 nan 8.270 nan 0.000 0.438 141 L N 4.032 125.133 121.223 -0.204 0.000 2.384 141 L HA 0.146 4.482 4.340 -0.006 0.000 0.258 141 L C -0.336 176.520 176.870 -0.023 0.000 1.266 141 L CA 0.546 55.352 54.840 -0.056 0.000 1.162 141 L CB -0.914 41.114 42.059 -0.052 0.000 1.375 141 L HN 0.660 nan 8.230 nan 0.000 0.420 142 E N 2.830 123.036 120.200 0.009 0.000 2.317 142 E HA 0.588 4.934 4.350 -0.006 0.000 0.270 142 E C -1.200 175.420 176.600 0.034 0.000 0.899 142 E CA -0.625 55.784 56.400 0.015 0.000 0.814 142 E CB 1.472 31.154 29.700 -0.031 0.000 1.296 142 E HN 0.578 nan 8.360 nan 0.000 0.404 143 A N 2.882 125.725 122.820 0.038 0.000 2.440 143 A HA 0.656 4.972 4.320 -0.006 0.000 0.251 143 A C 1.075 178.631 177.584 -0.046 0.000 1.089 143 A CA 0.898 52.925 52.037 -0.018 0.000 0.779 143 A CB 0.410 19.352 19.000 -0.097 0.000 1.022 143 A HN 1.078 nan 8.150 nan 0.000 0.492 144 G N 2.191 110.952 108.800 -0.065 0.000 2.981 144 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.198 144 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.198 144 G C -2.398 172.459 174.900 -0.071 0.000 1.806 144 G CA -0.087 44.969 45.100 -0.074 0.000 1.374 144 G HN 0.854 nan 8.290 nan 0.000 0.555 145 P HA 0.586 nan 4.420 nan 0.000 0.279 145 P C 0.080 177.384 177.300 0.007 0.000 1.239 145 P CA -0.371 62.721 63.100 -0.014 0.000 0.789 145 P CB 1.597 33.303 31.700 0.010 0.000 0.933 146 V N 3.888 123.820 119.914 0.030 0.000 2.529 146 V HA 0.013 4.130 4.120 -0.006 0.000 0.292 146 V C 0.656 176.841 176.094 0.152 0.000 1.028 146 V CA 0.444 62.820 62.300 0.127 0.000 1.074 146 V CB -0.436 31.508 31.823 0.202 0.000 0.958 146 V HN 0.506 nan 8.190 nan 0.000 0.481 147 Q N 3.881 123.801 119.800 0.199 0.000 2.333 147 Q HA 0.424 4.760 4.340 -0.006 0.000 0.267 147 Q C -0.876 175.247 176.000 0.205 0.000 1.012 147 Q CA -0.902 55.005 55.803 0.174 0.000 0.824 147 Q CB 2.314 31.141 28.738 0.148 0.000 1.290 147 Q HN 0.594 nan 8.270 nan 0.000 0.449 148 Q N 1.474 121.371 119.800 0.162 0.000 2.340 148 Q HA 0.286 4.623 4.340 -0.006 0.000 0.249 148 Q C 0.216 176.305 176.000 0.149 0.000 0.957 148 Q CA 0.240 56.133 55.803 0.150 0.000 0.882 148 Q CB 1.319 30.123 28.738 0.110 0.000 1.235 148 Q HN 0.843 nan 8.270 nan 0.000 0.439 149 T N -2.631 112.013 114.554 0.149 0.000 2.716 149 T HA 0.442 4.789 4.350 -0.006 0.000 0.286 149 T C 0.784 175.558 174.700 0.124 0.000 1.052 149 T CA -0.870 61.306 62.100 0.126 0.000 1.024 149 T CB 1.133 70.046 68.868 0.075 0.000 1.349 149 T HN 0.511 nan 8.240 nan 0.000 0.525 150 R N -0.240 120.342 120.500 0.137 0.000 2.241 150 R HA 0.015 4.352 4.340 -0.006 0.000 0.224 150 R C 1.310 177.529 176.300 -0.135 0.000 1.101 150 R CA 1.269 57.397 56.100 0.048 0.000 0.995 150 R CB -0.271 30.098 30.300 0.114 0.000 0.870 150 R HN 0.632 nan 8.270 nan 0.000 0.463 151 H N -0.475 118.642 119.070 0.078 0.000 5.104 151 H HA 0.214 4.766 4.556 -0.006 0.000 0.167 151 H C -0.098 175.290 175.328 0.101 0.000 1.341 151 H CA -0.653 55.449 56.048 0.090 0.000 0.513 151 H CB 0.052 29.879 29.762 0.107 0.000 1.576 151 H HN -0.108 nan 8.280 nan 0.000 0.320 152 E N 1.754 122.135 120.200 0.301 0.000 2.314 152 E HA 0.240 4.587 4.350 -0.006 0.000 0.262 152 E C -2.468 174.267 176.600 0.225 0.000 1.093 152 E CA -1.811 54.684 56.400 0.157 0.000 0.908 152 E CB 0.290 30.009 29.700 0.033 0.000 1.091 152 E HN 0.185 nan 8.360 nan 0.000 0.425 153 P HA 0.037 nan 4.420 nan 0.000 0.268 153 P C -1.219 176.233 177.300 0.252 0.000 1.205 153 P CA 0.376 63.585 63.100 0.183 0.000 0.771 153 P CB 0.290 32.042 31.700 0.087 0.000 0.858 154 Y N 1.240 121.672 120.300 0.220 0.000 2.602 154 Y HA 0.688 5.234 4.550 -0.006 0.000 0.342 154 Y C 0.636 176.736 175.900 0.334 0.000 1.029 154 Y CA -0.700 57.578 58.100 0.297 0.000 1.080 154 Y CB 2.205 40.737 38.460 0.119 0.000 1.284 154 Y HN 0.212 nan 8.280 nan 0.000 0.485 155 R N 1.476 122.200 120.500 0.373 0.000 2.566 155 R HA 0.618 4.954 4.340 -0.006 0.000 0.271 155 R C -2.380 173.935 176.300 0.026 0.000 1.071 155 R CA -0.589 55.560 56.100 0.081 0.000 0.915 155 R CB 1.333 31.467 30.300 -0.276 0.000 1.228 155 R HN 0.760 nan 8.270 nan 0.000 0.449 156 L N 3.306 124.543 121.223 0.023 0.000 2.289 156 L HA 0.539 4.876 4.340 -0.006 0.000 0.285 156 L C 0.015 176.853 176.870 -0.054 0.000 1.049 156 L CA -0.484 54.371 54.840 0.025 0.000 0.804 156 L CB 1.998 44.125 42.059 0.114 0.000 1.195 156 L HN 0.825 nan 8.230 nan 0.000 0.428 157 T N 0.322 114.818 114.554 -0.095 0.000 2.924 157 T HA 0.640 4.986 4.350 -0.006 0.000 0.291 157 T C -0.566 174.002 174.700 -0.219 0.000 1.045 157 T CA -0.992 61.021 62.100 -0.145 0.000 1.015 157 T CB 2.392 71.173 68.868 -0.146 0.000 1.103 157 T HN 0.545 nan 8.240 nan 0.000 0.496 158 R N 0.548 120.890 120.500 -0.263 0.000 2.628 158 R HA 0.382 4.718 4.340 -0.006 0.000 0.288 158 R C -1.652 174.522 176.300 -0.209 0.000 0.980 158 R CA -0.689 55.172 56.100 -0.398 0.000 0.891 158 R CB 1.200 31.175 30.300 -0.541 0.000 1.188 158 R HN 0.918 nan 8.270 nan 0.000 0.450 159 H N 3.545 122.470 119.070 -0.242 0.000 2.991 159 H HA 0.312 4.864 4.556 -0.006 0.000 0.304 159 H C 0.051 175.294 175.328 -0.143 0.000 1.040 159 H CA 0.879 56.833 56.048 -0.156 0.000 1.410 159 H CB 1.092 30.786 29.762 -0.114 0.000 1.529 159 H HN 0.985 nan 8.280 nan 0.000 0.509 160 G N 4.825 113.424 108.800 -0.336 0.000 2.512 160 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.254 160 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.254 160 G C 0.565 175.391 174.900 -0.123 0.000 1.199 160 G CA 0.271 45.267 45.100 -0.172 0.000 0.941 160 G HN 0.569 nan 8.290 nan 0.000 0.569 161 D N 1.350 121.724 120.400 -0.044 0.000 2.340 161 D HA 0.132 4.769 4.640 -0.006 0.000 0.220 161 D C 0.082 176.395 176.300 0.022 0.000 1.039 161 D CA 0.356 54.357 54.000 0.002 0.000 0.866 161 D CB -0.193 40.630 40.800 0.038 0.000 0.913 161 D HN 0.350 nan 8.370 nan 0.000 0.523 162 D N 0.165 120.542 120.400 -0.037 0.000 2.316 162 D HA 0.107 4.744 4.640 -0.006 0.000 0.245 162 D C -0.049 176.126 176.300 -0.209 0.000 1.171 162 D CA 0.086 54.050 54.000 -0.060 0.000 0.856 162 D CB 0.583 41.373 40.800 -0.016 0.000 1.090 162 D HN 0.146 nan 8.370 nan 0.000 0.476 163 H N 1.625 120.427 119.070 -0.446 0.000 2.467 163 H HA 0.377 4.929 4.556 -0.006 0.000 0.331 163 H C -0.224 174.835 175.328 -0.449 0.000 1.120 163 H CA -0.327 55.382 56.048 -0.564 0.000 1.270 163 H CB 1.464 30.576 29.762 -1.083 0.000 1.466 163 H HN 0.260 nan 8.280 nan 0.000 0.504 164 T N 3.864 118.326 114.554 -0.153 0.000 2.792 164 T HA 0.178 4.525 4.350 -0.006 0.000 0.280 164 T C -0.249 174.419 174.700 -0.054 0.000 0.990 164 T CA -0.676 61.380 62.100 -0.075 0.000 0.960 164 T CB 1.186 70.012 68.868 -0.069 0.000 0.939 164 T HN 0.181 nan 8.240 nan 0.000 0.439 165 L N 3.874 125.038 121.223 -0.100 0.000 2.292 165 L HA 0.791 5.127 4.340 -0.006 0.000 0.284 165 L C -0.221 176.525 176.870 -0.207 0.000 1.065 165 L CA -0.137 54.602 54.840 -0.169 0.000 0.806 165 L CB 0.335 42.136 42.059 -0.430 0.000 1.175 165 L HN 0.774 nan 8.230 nan 0.000 0.431 166 A N 4.237 127.018 122.820 -0.064 0.000 2.401 166 A HA 0.957 5.274 4.320 -0.006 0.000 0.310 166 A C -1.066 176.527 177.584 0.014 0.000 1.075 166 A CA -0.190 51.850 52.037 0.006 0.000 0.746 166 A CB 1.483 20.552 19.000 0.116 0.000 1.277 166 A HN 1.029 nan 8.150 nan 0.000 0.425 167 A N 0.753 123.452 122.820 -0.200 0.000 2.350 167 A HA 0.664 4.980 4.320 -0.006 0.000 0.324 167 A C -0.350 176.936 177.584 -0.497 0.000 1.118 167 A CA -0.514 51.110 52.037 -0.687 0.000 0.783 167 A CB 0.983 19.322 19.000 -1.102 0.000 1.236 167 A HN 0.829 nan 8.150 nan 0.000 0.457 168 Q N 2.046 121.270 119.800 -0.960 0.000 2.472 168 Q HA 0.420 4.757 4.340 -0.006 0.000 0.227 168 Q C -1.293 174.384 176.000 -0.538 0.000 1.156 168 Q CA -0.121 54.986 55.803 -1.160 0.000 0.924 168 Q CB 0.332 28.052 28.738 -1.696 0.000 1.354 168 Q HN 0.521 nan 8.270 nan 0.000 0.525 169 V N 5.788 125.509 119.914 -0.322 0.000 2.333 169 V HA 0.244 4.360 4.120 -0.006 0.000 0.274 169 V C 0.304 176.327 176.094 -0.117 0.000 1.028 169 V CA -0.501 61.721 62.300 -0.130 0.000 0.851 169 V CB 0.949 32.792 31.823 0.034 0.000 1.000 169 V HN 0.919 nan 8.190 nan 0.000 0.456 170 R N 3.978 124.407 120.500 -0.120 0.000 3.405 170 R HA -0.252 4.085 4.340 -0.006 0.000 0.258 170 R C 1.246 177.471 176.300 -0.126 0.000 1.030 170 R CA 0.626 56.653 56.100 -0.123 0.000 0.691 170 R CB -1.790 28.431 30.300 -0.132 0.000 1.093 170 R HN 1.438 nan 8.270 nan 0.000 0.448 171 G N -0.899 107.796 108.800 -0.175 0.000 2.241 171 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.244 171 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.244 171 G C -0.040 174.745 174.900 -0.193 0.000 0.998 171 G CA 0.423 45.420 45.100 -0.172 0.000 0.621 171 G HN 0.451 nan 8.290 nan 0.000 0.519 172 E N -0.474 119.618 120.200 -0.181 0.000 2.158 172 E HA 0.427 4.774 4.350 -0.006 0.000 0.271 172 E C -0.688 175.833 176.600 -0.131 0.000 0.911 172 E CA -1.050 55.293 56.400 -0.095 0.000 0.767 172 E CB 0.952 30.642 29.700 -0.016 0.000 1.120 172 E HN 0.296 nan 8.360 nan 0.000 0.405 173 W N 2.570 123.863 121.300 -0.012 0.000 2.303 173 W HA 0.079 4.735 4.660 -0.006 0.000 0.318 173 W C 0.364 176.883 176.519 -0.001 0.000 1.362 173 W CA 0.021 57.349 57.345 -0.027 0.000 1.234 173 W CB 0.562 30.004 29.460 -0.031 0.000 1.248 173 W HN 0.239 nan 8.180 nan 0.000 0.546 174 Q N 4.976 124.926 119.800 0.251 0.000 2.310 174 Q HA 0.282 4.618 4.340 -0.006 0.000 0.270 174 Q C -2.319 173.793 176.000 0.187 0.000 1.025 174 Q CA -2.252 53.692 55.803 0.235 0.000 0.772 174 Q CB 2.116 31.049 28.738 0.324 0.000 1.253 174 Q HN 0.036 nan 8.270 nan 0.000 0.450 175 P HA 0.004 nan 4.420 nan 0.000 0.268 175 P C -0.170 177.178 177.300 0.080 0.000 1.204 175 P CA 0.339 63.487 63.100 0.080 0.000 0.768 175 P CB 0.846 32.598 31.700 0.087 0.000 0.842 176 L N 2.629 123.768 121.223 -0.140 0.000 2.453 176 L HA 0.228 4.564 4.340 -0.006 0.000 0.190 176 L C 0.217 177.055 176.870 -0.054 0.000 1.093 176 L CA 0.560 55.235 54.840 -0.275 0.000 0.834 176 L CB -0.249 41.364 42.059 -0.743 0.000 1.090 176 L HN 0.428 nan 8.230 nan 0.000 0.489 177 Y N -1.767 118.482 120.300 -0.085 0.000 2.656 177 Y HA 0.593 5.140 4.550 -0.005 0.000 0.334 177 Y C -0.569 175.401 175.900 0.116 0.000 1.179 177 Y CA -1.599 56.514 58.100 0.021 0.000 1.050 177 Y CB 0.709 39.153 38.460 -0.026 0.000 1.308 177 Y HN -0.058 nan 8.280 nan 0.000 0.456 178 T N 0.068 114.852 114.554 0.383 0.000 2.912 178 T HA 0.867 5.213 4.350 -0.006 0.000 0.288 178 T C -1.036 173.909 174.700 0.409 0.000 1.030 178 T CA -0.575 61.683 62.100 0.262 0.000 1.020 178 T CB 1.765 70.700 68.868 0.112 0.000 1.056 178 T HN 1.164 nan 8.240 nan 0.000 0.480 179 F N -1.462 118.598 119.950 0.182 0.000 2.713 179 F HA 0.778 5.302 4.527 -0.005 0.000 0.311 179 F C -0.507 175.362 175.800 0.115 0.000 1.141 179 F CA -1.035 57.037 58.000 0.121 0.000 0.939 179 F CB 1.059 40.113 39.000 0.091 0.000 1.325 179 F HN 0.875 nan 8.300 nan 0.000 0.453 180 T N -2.807 111.867 114.554 0.199 0.000 2.949 180 T HA 0.495 4.841 4.350 -0.006 0.000 0.287 180 T C 0.396 175.209 174.700 0.190 0.000 1.034 180 T CA -0.022 62.147 62.100 0.115 0.000 1.018 180 T CB 1.377 70.299 68.868 0.090 0.000 1.135 180 T HN 1.075 nan 8.240 nan 0.000 0.532 181 T N -2.274 112.333 114.554 0.089 0.000 3.235 181 T HA 0.214 4.560 4.350 -0.006 0.000 0.251 181 T C 0.361 175.090 174.700 0.048 0.000 1.060 181 T CA -0.412 61.728 62.100 0.067 0.000 0.949 181 T CB -0.508 68.359 68.868 -0.001 0.000 1.020 181 T HN 0.796 nan 8.240 nan 0.000 0.564 182 E N 3.045 123.278 120.200 0.055 0.000 2.220 182 E HA 0.185 4.531 4.350 -0.006 0.000 0.272 182 E C -2.441 174.174 176.600 0.024 0.000 1.099 182 E CA -2.329 54.093 56.400 0.036 0.000 0.907 182 E CB 0.439 30.163 29.700 0.039 0.000 1.022 182 E HN 0.211 nan 8.360 nan 0.000 0.428 183 P HA -0.000 nan 4.420 nan 0.000 0.265 183 P C -1.069 176.234 177.300 0.006 0.000 1.193 183 P CA 0.152 63.252 63.100 -0.000 0.000 0.765 183 P CB 0.500 32.200 31.700 -0.001 0.000 0.823 184 R N 4.119 124.618 120.500 -0.000 0.000 2.393 184 R HA 0.458 4.794 4.340 -0.006 0.000 0.310 184 R C -2.232 174.074 176.300 0.011 0.000 0.968 184 R CA -2.090 54.017 56.100 0.011 0.000 0.867 184 R CB 0.406 30.716 30.300 0.018 0.000 1.124 184 R HN 0.401 nan 8.270 nan 0.000 0.450 185 P HA 0.192 nan 4.420 nan 0.000 0.274 185 P C 0.444 177.763 177.300 0.033 0.000 1.237 185 P CA -0.486 62.628 63.100 0.023 0.000 0.793 185 P CB 1.145 32.859 31.700 0.023 0.000 0.977 186 R N 0.803 121.328 120.500 0.041 0.000 2.103 186 R HA -0.181 4.156 4.340 -0.006 0.000 0.242 186 R C 2.023 178.352 176.300 0.048 0.000 1.142 186 R CA 1.399 57.534 56.100 0.057 0.000 0.960 186 R CB -0.661 29.692 30.300 0.087 0.000 0.858 186 R HN 0.357 nan 8.270 nan 0.000 0.439 187 I N 1.493 122.084 120.570 0.035 0.000 2.286 187 I HA -0.230 3.936 4.170 -0.006 0.000 0.248 187 I C 1.001 177.131 176.117 0.022 0.000 1.115 187 I CA 1.701 63.014 61.300 0.021 0.000 1.392 187 I CB -0.255 37.751 38.000 0.010 0.000 1.065 187 I HN 0.182 nan 8.210 nan 0.000 0.418 188 D N 0.059 120.478 120.400 0.031 0.000 2.144 188 D HA -0.123 4.513 4.640 -0.006 0.000 0.200 188 D C 2.311 178.646 176.300 0.058 0.000 0.978 188 D CA 1.301 55.325 54.000 0.040 0.000 0.833 188 D CB -0.267 40.558 40.800 0.042 0.000 0.961 188 D HN 0.346 nan 8.370 nan 0.000 0.470 189 L N 0.707 121.973 121.223 0.072 0.000 2.056 189 L HA -0.131 4.205 4.340 -0.006 0.000 0.207 189 L C 2.281 179.096 176.870 -0.091 0.000 1.078 189 L CA 1.131 56.035 54.840 0.107 0.000 0.749 189 L CB -0.441 41.727 42.059 0.182 0.000 0.901 189 L HN 0.002 nan 8.230 nan 0.000 0.433 190 E N -0.166 120.013 120.200 -0.036 0.000 2.118 190 E HA -0.196 4.150 4.350 -0.006 0.000 0.195 190 E C 2.285 178.891 176.600 0.010 0.000 0.992 190 E CA 1.302 57.681 56.400 -0.036 0.000 0.804 190 E CB -0.115 29.591 29.700 0.010 0.000 0.741 190 E HN 0.273 nan 8.360 nan 0.000 0.458 191 V N 0.797 120.728 119.914 0.028 0.000 2.343 191 V HA -0.206 3.910 4.120 -0.006 0.000 0.247 191 V C 2.333 178.516 176.094 0.149 0.000 1.051 191 V CA 1.992 64.348 62.300 0.093 0.000 1.036 191 V CB -0.978 30.878 31.823 0.055 0.000 0.654 191 V HN 0.416 nan 8.190 nan 0.000 0.451 192 G N -1.115 107.722 108.800 0.062 0.000 2.459 192 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.217 192 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.217 192 G C 1.936 176.835 174.900 -0.001 0.000 1.183 192 G CA 1.268 46.429 45.100 0.101 0.000 0.776 192 G HN 0.480 nan 8.290 nan 0.000 0.552 193 S N -0.897 114.490 115.700 -0.521 0.000 2.399 193 S HA -0.121 4.345 4.470 -0.006 0.000 0.231 193 S C 1.856 176.520 174.600 0.106 0.000 1.022 193 S CA 1.406 59.363 58.200 -0.405 0.000 0.983 193 S CB -0.421 62.417 63.200 -0.603 0.000 0.803 193 S HN 0.587 nan 8.310 nan 0.000 0.480 194 W N 0.740 122.040 121.300 0.000 0.000 2.335 194 W HA -0.247 4.407 4.660 -0.010 0.000 0.311 194 W C 1.960 178.578 176.519 0.164 0.000 1.213 194 W CA 1.599 58.990 57.345 0.077 0.000 1.274 194 W CB -0.882 28.619 29.460 0.067 0.000 1.148 194 W HN 0.485 nan 8.180 nan 0.000 0.498 195 Y N 1.262 121.669 120.300 0.179 0.000 2.097 195 Y HA -0.294 4.253 4.550 -0.007 0.000 0.282 195 Y C 2.517 178.481 175.900 0.107 0.000 1.152 195 Y CA 3.113 61.288 58.100 0.125 0.000 1.136 195 Y CB -0.870 37.687 38.460 0.161 0.000 0.975 195 Y HN -0.243 nan 8.280 nan 0.000 0.498 196 V N -0.016 120.058 119.914 0.267 0.000 2.490 196 V HA -0.251 3.866 4.120 -0.006 0.000 0.250 196 V C 2.290 178.531 176.094 0.246 0.000 1.061 196 V CA 2.018 64.482 62.300 0.274 0.000 1.064 196 V CB -0.931 31.118 31.823 0.376 0.000 0.670 196 V HN 0.643 nan 8.190 nan 0.000 0.461 197 S N -0.669 115.126 115.700 0.159 0.000 2.575 197 S HA -0.026 4.440 4.470 -0.006 0.000 0.215 197 S C 1.508 175.993 174.600 -0.192 0.000 0.966 197 S CA 0.751 58.983 58.200 0.053 0.000 0.911 197 S CB 0.127 63.341 63.200 0.023 0.000 0.780 197 S HN 0.723 nan 8.310 nan 0.000 0.514 198 T N -3.162 111.198 114.554 -0.323 0.000 3.029 198 T HA 0.222 4.568 4.350 -0.006 0.000 0.256 198 T C 0.378 174.897 174.700 -0.301 0.000 0.914 198 T CA -0.321 61.521 62.100 -0.430 0.000 0.880 198 T CB -0.615 67.736 68.868 -0.862 0.000 1.246 198 T HN 0.463 nan 8.240 nan 0.000 0.523 199 H N 4.140 122.979 119.070 -0.386 0.000 2.964 199 H HA 0.170 4.722 4.556 -0.006 0.000 0.328 199 H C -1.710 173.480 175.328 -0.230 0.000 1.030 199 H CA -1.069 54.758 56.048 -0.368 0.000 1.445 199 H CB 1.646 30.962 29.762 -0.742 0.000 1.449 199 H HN 0.061 nan 8.280 nan 0.000 0.581 200 P HA -0.061 nan 4.420 nan 0.000 0.222 200 P C 1.226 178.479 177.300 -0.079 0.000 1.147 200 P CA 1.250 64.200 63.100 -0.250 0.000 0.790 200 P CB -0.003 31.535 31.700 -0.269 0.000 0.780 201 G N -0.614 108.250 108.800 0.108 0.000 2.813 201 G HA2 -0.056 3.900 3.960 -0.006 0.000 0.209 201 G HA3 -0.056 3.900 3.960 -0.006 0.000 0.209 201 G C 0.604 175.582 174.900 0.130 0.000 1.150 201 G CA 0.017 45.234 45.100 0.193 0.000 0.785 201 G HN 0.347 nan 8.290 nan 0.000 0.535 202 S N -0.412 115.353 115.700 0.109 0.000 2.549 202 S HA 0.035 4.502 4.470 -0.006 0.000 0.283 202 S C 1.445 176.061 174.600 0.026 0.000 1.320 202 S CA -0.406 57.829 58.200 0.058 0.000 1.058 202 S CB 0.343 63.579 63.200 0.061 0.000 0.882 202 S HN 0.460 nan 8.310 nan 0.000 0.498 203 H N 3.736 122.699 119.070 -0.179 0.000 2.426 203 H HA -0.131 4.422 4.556 -0.006 0.000 0.298 203 H C 0.705 175.778 175.328 -0.425 0.000 1.107 203 H CA 2.047 57.865 56.048 -0.383 0.000 1.298 203 H CB -0.009 29.341 29.762 -0.686 0.000 1.377 203 H HN 0.816 nan 8.280 nan 0.000 0.519 204 F N -0.726 119.305 119.950 0.134 0.000 2.797 204 F HA 0.008 4.532 4.527 -0.005 0.000 0.302 204 F C 2.037 177.863 175.800 0.043 0.000 1.130 204 F CA -0.158 57.912 58.000 0.118 0.000 1.387 204 F CB 0.538 39.724 39.000 0.310 0.000 1.107 204 F HN -0.019 nan 8.300 nan 0.000 0.577 205 V N -1.087 118.885 119.914 0.096 0.000 3.379 205 V HA -0.100 4.016 4.120 -0.006 0.000 0.249 205 V C 2.181 178.259 176.094 -0.025 0.000 1.184 205 V CA 1.671 63.985 62.300 0.022 0.000 1.106 205 V CB -0.168 31.647 31.823 -0.014 0.000 0.826 205 V HN 0.417 nan 8.190 nan 0.000 0.465 206 T N -2.323 112.199 114.554 -0.054 0.000 3.100 206 T HA 0.434 4.780 4.350 -0.006 0.000 0.253 206 T C 0.754 175.402 174.700 -0.087 0.000 1.118 206 T CA 0.755 62.815 62.100 -0.066 0.000 1.058 206 T CB 0.429 69.263 68.868 -0.056 0.000 0.953 206 T HN 0.551 nan 8.240 nan 0.000 0.515 207 G N 0.440 109.168 108.800 -0.119 0.000 2.619 207 G HA2 0.538 4.495 3.960 -0.006 0.000 0.305 207 G HA3 0.538 4.495 3.960 -0.006 0.000 0.305 207 G C -2.292 172.566 174.900 -0.070 0.000 1.330 207 G CA -0.951 44.083 45.100 -0.111 0.000 0.789 207 G HN 0.319 nan 8.290 nan 0.000 0.487 208 L N 0.550 121.750 121.223 -0.039 0.000 2.296 208 L HA 0.822 5.158 4.340 -0.006 0.000 0.286 208 L C -0.324 176.578 176.870 0.053 0.000 1.023 208 L CA -0.168 54.684 54.840 0.020 0.000 0.812 208 L CB 1.853 43.920 42.059 0.014 0.000 1.223 208 L HN 0.498 nan 8.230 nan 0.000 0.421 209 T N 4.450 119.098 114.554 0.157 0.000 2.848 209 T HA 0.740 5.087 4.350 -0.006 0.000 0.285 209 T C -1.171 173.663 174.700 0.224 0.000 0.995 209 T CA -0.418 61.819 62.100 0.228 0.000 0.970 209 T CB 1.582 70.734 68.868 0.472 0.000 0.976 209 T HN 0.346 nan 8.240 nan 0.000 0.441 210 V N 1.894 121.840 119.914 0.053 0.000 2.760 210 V HA 0.964 5.080 4.120 -0.006 0.000 0.309 210 V C -0.463 175.487 176.094 -0.240 0.000 1.077 210 V CA -0.771 61.419 62.300 -0.183 0.000 0.910 210 V CB 1.717 33.183 31.823 -0.595 0.000 1.008 210 V HN 1.143 nan 8.190 nan 0.000 0.424 211 A N 3.152 125.917 122.820 -0.092 0.000 2.609 211 A HA 1.002 5.318 4.320 -0.006 0.000 0.291 211 A C -1.603 176.145 177.584 0.272 0.000 1.096 211 A CA -0.695 51.408 52.037 0.111 0.000 0.684 211 A CB 2.303 21.337 19.000 0.057 0.000 1.282 211 A HN 1.411 nan 8.150 nan 0.000 0.412 212 V N -0.124 120.027 119.914 0.396 0.000 3.225 212 V HA 0.649 4.765 4.120 -0.006 0.000 0.293 212 V C -1.782 174.510 176.094 0.330 0.000 1.405 212 V CA -0.336 62.163 62.300 0.332 0.000 1.038 212 V CB 2.344 34.367 31.823 0.332 0.000 1.123 212 V HN 1.239 nan 8.190 nan 0.000 0.447 213 V N 3.988 124.040 119.914 0.230 0.000 2.524 213 V HA 0.598 4.715 4.120 -0.006 0.000 0.297 213 V C 0.159 176.377 176.094 0.207 0.000 1.035 213 V CA 0.086 62.500 62.300 0.189 0.000 0.867 213 V CB 1.904 33.737 31.823 0.015 0.000 1.004 213 V HN 1.113 nan 8.190 nan 0.000 0.426 214 T N -0.498 114.225 114.554 0.281 0.000 2.884 214 T HA 0.329 4.676 4.350 -0.006 0.000 0.277 214 T C 0.734 175.614 174.700 0.300 0.000 0.976 214 T CA -0.459 61.794 62.100 0.254 0.000 0.956 214 T CB 1.296 70.321 68.868 0.262 0.000 1.113 214 T HN 0.441 nan 8.240 nan 0.000 0.554 215 D N 0.229 120.746 120.400 0.195 0.000 2.182 215 D HA -0.065 4.572 4.640 -0.006 0.000 0.201 215 D C 1.277 177.620 176.300 0.073 0.000 0.986 215 D CA 1.242 55.311 54.000 0.115 0.000 0.847 215 D CB -0.112 40.715 40.800 0.045 0.000 0.942 215 D HN 0.589 nan 8.370 nan 0.000 0.467 216 D N -0.678 119.797 120.400 0.125 0.000 2.389 216 D HA 0.303 4.940 4.640 -0.006 0.000 0.206 216 D C 0.280 176.643 176.300 0.105 0.000 1.055 216 D CA 0.239 54.289 54.000 0.083 0.000 0.856 216 D CB 0.957 41.795 40.800 0.062 0.000 0.957 216 D HN 0.077 nan 8.370 nan 0.000 0.509 217 A N 0.385 123.297 122.820 0.154 0.000 2.574 217 A HA 0.639 4.955 4.320 -0.006 0.000 0.297 217 A C -0.920 176.647 177.584 -0.028 0.000 1.062 217 A CA -0.748 51.274 52.037 -0.026 0.000 0.686 217 A CB 1.612 20.430 19.000 -0.304 0.000 1.285 217 A HN -0.109 nan 8.150 nan 0.000 0.403 218 R N 0.873 121.298 120.500 -0.125 0.000 2.255 218 R HA 0.505 4.841 4.340 -0.006 0.000 0.326 218 R C -1.714 174.454 176.300 -0.221 0.000 0.986 218 R CA -0.164 55.882 56.100 -0.091 0.000 0.847 218 R CB 1.079 31.330 30.300 -0.082 0.000 1.111 218 R HN 0.660 nan 8.270 nan 0.000 0.452 219 Y N 1.594 121.934 120.300 0.068 0.000 2.331 219 Y HA 0.299 4.845 4.550 -0.005 0.000 0.338 219 Y C 0.085 176.087 175.900 0.170 0.000 0.992 219 Y CA -0.837 57.346 58.100 0.139 0.000 1.121 219 Y CB 1.564 40.162 38.460 0.230 0.000 1.184 219 Y HN 0.503 nan 8.280 nan 0.000 0.469 220 N N 3.124 121.966 118.700 0.236 0.000 2.480 220 N HA 0.402 5.138 4.740 -0.006 0.000 0.289 220 N C -2.309 173.307 175.510 0.177 0.000 1.073 220 N CA -0.556 52.584 53.050 0.151 0.000 0.885 220 N CB 1.208 39.711 38.487 0.026 0.000 1.421 220 N HN 0.571 nan 8.380 nan 0.000 0.503 221 L N 2.861 124.184 121.223 0.167 0.000 2.313 221 L HA 0.720 5.057 4.340 -0.006 0.000 0.283 221 L C -0.851 176.082 176.870 0.105 0.000 1.013 221 L CA -0.487 54.456 54.840 0.171 0.000 0.816 221 L CB 0.935 43.110 42.059 0.194 0.000 1.236 221 L HN 0.585 nan 8.230 nan 0.000 0.419 222 R N 4.162 124.726 120.500 0.106 0.000 2.473 222 R HA 0.726 5.062 4.340 -0.006 0.000 0.303 222 R C 0.348 176.693 176.300 0.074 0.000 1.002 222 R CA 0.325 56.468 56.100 0.072 0.000 0.884 222 R CB 1.034 31.370 30.300 0.060 0.000 1.173 222 R HN 1.002 nan 8.270 nan 0.000 0.464 223 G N 4.681 113.517 108.800 0.061 0.000 2.591 223 G HA2 -0.461 3.496 3.960 -0.006 0.000 0.298 223 G HA3 -0.461 3.496 3.960 -0.006 0.000 0.298 223 G C 0.543 175.525 174.900 0.137 0.000 1.195 223 G CA 0.608 45.750 45.100 0.069 0.000 0.989 223 G HN 0.772 nan 8.290 nan 0.000 0.551 224 R N 0.892 121.479 120.500 0.145 0.000 2.307 224 R HA 0.152 4.489 4.340 -0.006 0.000 0.199 224 R C 0.296 176.737 176.300 0.235 0.000 1.000 224 R CA 0.964 57.207 56.100 0.238 0.000 1.023 224 R CB -0.149 30.252 30.300 0.168 0.000 0.908 224 R HN 0.348 nan 8.270 nan 0.000 0.473 225 N N 1.735 120.523 118.700 0.148 0.000 2.457 225 N HA 0.132 4.869 4.740 -0.006 0.000 0.250 225 N C -1.516 174.066 175.510 0.121 0.000 0.982 225 N CA -0.481 52.621 53.050 0.086 0.000 0.941 225 N CB 1.879 40.408 38.487 0.069 0.000 1.120 225 N HN 0.065 nan 8.380 nan 0.000 0.505 226 L N 2.497 123.760 121.223 0.066 0.000 2.264 226 L HA 0.610 4.946 4.340 -0.006 0.000 0.289 226 L C -0.433 176.480 176.870 0.072 0.000 1.044 226 L CA -0.738 54.177 54.840 0.125 0.000 0.807 226 L CB 0.758 42.897 42.059 0.134 0.000 1.192 226 L HN 0.528 nan 8.230 nan 0.000 0.425 227 A N 5.232 128.092 122.820 0.067 0.000 2.331 227 A HA 0.798 5.115 4.320 -0.006 0.000 0.320 227 A C -1.277 176.224 177.584 -0.138 0.000 1.138 227 A CA -0.542 51.445 52.037 -0.084 0.000 0.790 227 A CB 1.371 20.369 19.000 -0.002 0.000 1.206 227 A HN 0.508 nan 8.150 nan 0.000 0.470 228 V N 3.438 123.219 119.914 -0.222 0.000 2.483 228 V HA 0.330 4.446 4.120 -0.006 0.000 0.297 228 V C -0.539 175.486 176.094 -0.115 0.000 1.027 228 V CA -0.424 61.713 62.300 -0.272 0.000 0.855 228 V CB 1.261 32.887 31.823 -0.328 0.000 0.995 228 V HN 0.958 nan 8.190 nan 0.000 0.424 229 H N 4.933 123.865 119.070 -0.230 0.000 2.556 229 H HA 0.608 5.161 4.556 -0.006 0.000 0.310 229 H C -0.191 175.062 175.328 -0.125 0.000 1.057 229 H CA -0.678 55.286 56.048 -0.139 0.000 1.264 229 H CB 1.458 31.183 29.762 -0.063 0.000 1.404 229 H HN 0.538 nan 8.280 nan 0.000 0.462 230 R N 1.216 121.717 120.500 0.002 0.000 2.919 230 R HA 0.265 4.601 4.340 -0.006 0.000 0.260 230 R C -0.418 175.877 176.300 -0.009 0.000 1.067 230 R CA -0.961 55.133 56.100 -0.010 0.000 1.003 230 R CB 1.877 32.154 30.300 -0.038 0.000 1.192 230 R HN 0.371 nan 8.270 nan 0.000 0.488 231 S N 0.113 115.812 115.700 -0.003 0.000 2.481 231 S HA 0.294 4.761 4.470 -0.006 0.000 0.282 231 S C 1.009 175.595 174.600 -0.023 0.000 1.243 231 S CA 1.324 59.516 58.200 -0.013 0.000 1.078 231 S CB -0.065 63.128 63.200 -0.012 0.000 0.916 231 S HN 0.830 nan 8.310 nan 0.000 0.495 232 G N 2.810 111.590 108.800 -0.033 0.000 2.194 232 G HA2 0.098 4.055 3.960 -0.006 0.000 0.236 232 G HA3 0.098 4.055 3.960 -0.006 0.000 0.236 232 G C 0.065 174.941 174.900 -0.039 0.000 0.987 232 G CA -0.228 44.852 45.100 -0.033 0.000 0.635 232 G HN 1.679 nan 8.290 nan 0.000 0.520 233 A N -1.502 121.288 122.820 -0.050 0.000 2.590 233 A HA 0.790 5.106 4.320 -0.006 0.000 0.294 233 A C -0.540 177.001 177.584 -0.072 0.000 1.046 233 A CA 0.594 52.599 52.037 -0.052 0.000 0.684 233 A CB 0.857 19.835 19.000 -0.036 0.000 1.279 233 A HN 1.015 nan 8.150 nan 0.000 0.415 234 T N 1.737 116.246 114.554 -0.075 0.000 2.856 234 T HA 0.611 4.957 4.350 -0.006 0.000 0.283 234 T C -0.661 173.960 174.700 -0.132 0.000 1.008 234 T CA -0.323 61.715 62.100 -0.104 0.000 0.997 234 T CB 1.294 70.107 68.868 -0.092 0.000 0.992 234 T HN 0.616 nan 8.240 nan 0.000 0.454 235 E N 1.898 121.962 120.200 -0.226 0.000 2.207 235 E HA 0.449 4.795 4.350 -0.006 0.000 0.270 235 E C -0.894 175.451 176.600 -0.425 0.000 0.927 235 E CA -1.031 55.249 56.400 -0.200 0.000 0.799 235 E CB 1.508 31.139 29.700 -0.115 0.000 1.172 235 E HN 0.551 nan 8.360 nan 0.000 0.404 236 H N 1.779 120.837 119.070 -0.021 0.000 2.744 236 H HA 0.405 4.958 4.556 -0.006 0.000 0.339 236 H C -0.893 174.379 175.328 -0.092 0.000 1.004 236 H CA -0.574 55.450 56.048 -0.040 0.000 1.257 236 H CB 1.221 30.966 29.762 -0.028 0.000 1.552 236 H HN 0.370 nan 8.280 nan 0.000 0.522 237 I N 2.806 123.332 120.570 -0.074 0.000 2.389 237 I HA 0.261 4.427 4.170 -0.006 0.000 0.288 237 I C 0.266 176.155 176.117 -0.379 0.000 0.999 237 I CA -0.354 60.783 61.300 -0.271 0.000 1.129 237 I CB 1.808 39.554 38.000 -0.423 0.000 1.288 237 I HN 0.223 nan 8.210 nan 0.000 0.444 238 R N 6.821 127.156 120.500 -0.275 0.000 2.246 238 R HA 0.480 4.816 4.340 -0.006 0.000 0.332 238 R C -1.295 174.923 176.300 -0.138 0.000 0.974 238 R CA -0.512 55.485 56.100 -0.173 0.000 0.837 238 R CB 0.685 30.953 30.300 -0.054 0.000 1.145 238 R HN 0.407 nan 8.270 nan 0.000 0.467 239 F N 2.545 122.528 119.950 0.056 0.000 2.399 239 F HA 0.069 4.592 4.527 -0.005 0.000 0.342 239 F C 1.466 177.287 175.800 0.035 0.000 1.106 239 F CA -0.496 57.533 58.000 0.048 0.000 1.196 239 F CB 1.110 40.143 39.000 0.055 0.000 1.163 239 F HN 0.541 nan 8.300 nan 0.000 0.547 240 D N 0.266 120.811 120.400 0.242 0.000 2.178 240 D HA -0.056 4.580 4.640 -0.006 0.000 0.202 240 D C 0.761 177.122 176.300 0.102 0.000 0.974 240 D CA 1.180 55.258 54.000 0.131 0.000 0.841 240 D CB 0.191 41.050 40.800 0.098 0.000 0.953 240 D HN 0.449 nan 8.370 nan 0.000 0.478 241 S N -2.101 113.661 115.700 0.103 0.000 2.661 241 S HA 0.595 5.061 4.470 -0.006 0.000 0.268 241 S C 0.581 175.199 174.600 0.030 0.000 1.162 241 S CA -0.148 58.085 58.200 0.056 0.000 0.817 241 S CB 1.221 64.442 63.200 0.034 0.000 1.141 241 S HN -0.081 nan 8.310 nan 0.000 0.477 242 A N 0.506 123.331 122.820 0.008 0.000 2.067 242 A HA 0.404 4.721 4.320 -0.006 0.000 0.219 242 A C 2.250 179.805 177.584 -0.048 0.000 1.158 242 A CA 1.734 53.761 52.037 -0.016 0.000 0.661 242 A CB -1.546 17.448 19.000 -0.011 0.000 0.801 242 A HN 1.535 nan 8.150 nan 0.000 0.452 243 A N -0.543 122.255 122.820 -0.037 0.000 1.902 243 A HA -0.200 4.116 4.320 -0.006 0.000 0.217 243 A C 2.088 179.612 177.584 -0.100 0.000 1.181 243 A CA 1.923 53.929 52.037 -0.051 0.000 0.623 243 A CB -0.459 18.526 19.000 -0.026 0.000 0.818 243 A HN 0.508 nan 8.150 nan 0.000 0.443 244 Q N -0.561 119.164 119.800 -0.125 0.000 2.123 244 Q HA -0.021 4.316 4.340 -0.006 0.000 0.199 244 Q C 2.062 177.696 176.000 -0.609 0.000 0.966 244 Q CA 1.383 57.026 55.803 -0.268 0.000 0.845 244 Q CB -0.493 28.164 28.738 -0.135 0.000 0.907 244 Q HN 0.440 nan 8.270 nan 0.000 0.439 245 V N 0.227 119.867 119.914 -0.458 0.000 2.295 245 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 245 V C 1.962 177.912 176.094 -0.239 0.000 1.049 245 V CA 1.437 63.495 62.300 -0.404 0.000 1.024 245 V CB -0.495 31.256 31.823 -0.120 0.000 0.648 245 V HN 0.272 nan 8.190 nan 0.000 0.447 246 L N 0.351 121.482 121.223 -0.153 0.000 2.042 246 L HA -0.219 4.117 4.340 -0.006 0.000 0.210 246 L C 2.245 179.060 176.870 -0.092 0.000 1.076 246 L CA 2.418 57.204 54.840 -0.090 0.000 0.749 246 L CB -0.814 41.206 42.059 -0.064 0.000 0.893 246 L HN 0.477 nan 8.230 nan 0.000 0.432 247 D N -1.042 119.279 120.400 -0.132 0.000 2.149 247 D HA -0.209 4.428 4.640 -0.006 0.000 0.198 247 D C 2.133 178.377 176.300 -0.094 0.000 0.990 247 D CA 1.236 55.173 54.000 -0.106 0.000 0.839 247 D CB 0.108 40.838 40.800 -0.116 0.000 0.948 247 D HN 0.323 nan 8.370 nan 0.000 0.460 248 A N 0.037 122.760 122.820 -0.161 0.000 1.897 248 A HA -0.057 4.259 4.320 -0.006 0.000 0.215 248 A C 2.364 180.045 177.584 0.162 0.000 1.181 248 A CA 0.980 52.997 52.037 -0.034 0.000 0.620 248 A CB -0.744 18.214 19.000 -0.070 0.000 0.821 248 A HN 0.365 nan 8.150 nan 0.000 0.443 249 I N -0.417 120.234 120.570 0.135 0.000 2.151 249 I HA -0.262 3.904 4.170 -0.006 0.000 0.243 249 I C 2.352 178.546 176.117 0.128 0.000 1.080 249 I CA 1.486 62.883 61.300 0.162 0.000 1.339 249 I CB -0.299 37.723 38.000 0.036 0.000 1.039 249 I HN 0.178 nan 8.210 nan 0.000 0.409 250 V N 0.803 120.746 119.914 0.049 0.000 2.273 250 V HA -0.209 3.908 4.120 -0.006 0.000 0.242 250 V C 1.809 177.913 176.094 0.015 0.000 1.035 250 V CA 2.333 64.647 62.300 0.023 0.000 1.013 250 V CB -0.794 31.026 31.823 -0.005 0.000 0.652 250 V HN 0.429 nan 8.190 nan 0.000 0.452 251 N N -0.408 118.290 118.700 -0.004 0.000 2.278 251 N HA -0.002 4.734 4.740 -0.006 0.000 0.181 251 N C 2.007 177.477 175.510 -0.066 0.000 1.023 251 N CA 0.640 53.673 53.050 -0.029 0.000 0.862 251 N CB -0.093 38.375 38.487 -0.031 0.000 1.003 251 N HN 0.302 nan 8.380 nan 0.000 0.431 252 R N -0.088 120.350 120.500 -0.104 0.000 2.073 252 R HA 0.049 4.385 4.340 -0.006 0.000 0.229 252 R C 1.072 177.128 176.300 -0.406 0.000 1.120 252 R CA 1.073 56.998 56.100 -0.292 0.000 0.967 252 R CB -0.226 29.799 30.300 -0.460 0.000 0.862 252 R HN 0.249 nan 8.270 nan 0.000 0.436 253 F N -0.530 119.383 119.950 -0.062 0.000 2.746 253 F HA 0.242 4.765 4.527 -0.006 0.000 0.297 253 F C 1.424 177.196 175.800 -0.045 0.000 1.113 253 F CA 0.415 58.381 58.000 -0.057 0.000 1.367 253 F CB 0.720 39.711 39.000 -0.014 0.000 1.111 253 F HN 0.208 nan 8.300 nan 0.000 0.590 254 G N 1.781 110.635 108.800 0.090 0.000 2.179 254 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.257 254 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.257 254 G C 0.180 175.105 174.900 0.041 0.000 1.010 254 G CA -0.106 45.018 45.100 0.040 0.000 0.736 254 G HN 0.324 nan 8.290 nan 0.000 0.513 255 I N 0.739 121.345 120.570 0.060 0.000 2.371 255 I HA 0.182 4.349 4.170 -0.006 0.000 0.290 255 I C 0.262 176.382 176.117 0.005 0.000 1.028 255 I CA -0.548 60.767 61.300 0.025 0.000 1.345 255 I CB 1.051 39.065 38.000 0.023 0.000 1.407 255 I HN 0.031 nan 8.210 nan 0.000 0.501 256 D N 7.123 127.517 120.400 -0.009 0.000 2.402 256 D HA 0.117 4.753 4.640 -0.006 0.000 0.235 256 D C 0.867 177.155 176.300 -0.019 0.000 1.226 256 D CA 0.086 54.078 54.000 -0.014 0.000 0.918 256 D CB 0.691 41.481 40.800 -0.017 0.000 1.043 256 D HN 0.428 nan 8.370 nan 0.000 0.506 257 L N 2.859 124.072 121.223 -0.018 0.000 2.465 257 L HA 0.064 4.400 4.340 -0.006 0.000 0.224 257 L C 2.396 179.253 176.870 -0.021 0.000 1.145 257 L CA 0.557 55.384 54.840 -0.022 0.000 0.834 257 L CB -0.144 41.902 42.059 -0.021 0.000 0.944 257 L HN 0.486 nan 8.230 nan 0.000 0.451 258 G N 0.436 109.225 108.800 -0.018 0.000 2.485 258 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.221 258 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.221 258 G C 1.313 176.202 174.900 -0.019 0.000 1.115 258 G CA 1.070 46.160 45.100 -0.017 0.000 0.751 258 G HN 0.500 nan 8.290 nan 0.000 0.567 259 D N 0.362 120.749 120.400 -0.022 0.000 2.348 259 D HA -0.041 4.595 4.640 -0.006 0.000 0.216 259 D C 1.742 178.026 176.300 -0.027 0.000 0.970 259 D CA 0.221 54.207 54.000 -0.024 0.000 0.889 259 D CB -0.229 40.554 40.800 -0.027 0.000 0.912 259 D HN 0.353 nan 8.370 nan 0.000 0.524 260 L N 0.776 121.982 121.223 -0.028 0.000 2.928 260 L HA 0.397 4.733 4.340 -0.006 0.000 0.246 260 L C 0.706 177.562 176.870 -0.023 0.000 1.239 260 L CA -0.578 54.244 54.840 -0.029 0.000 1.035 260 L CB 0.384 42.423 42.059 -0.034 0.000 1.360 260 L HN -0.065 nan 8.230 nan 0.000 0.529 261 A N -0.070 122.738 122.820 -0.020 0.000 2.520 261 A HA 0.447 4.763 4.320 -0.006 0.000 0.245 261 A C 1.431 179.005 177.584 -0.016 0.000 1.072 261 A CA 0.838 52.864 52.037 -0.017 0.000 0.761 261 A CB -0.030 18.961 19.000 -0.015 0.000 1.004 261 A HN 0.662 nan 8.150 nan 0.000 0.499 262 G N 2.061 110.852 108.800 -0.015 0.000 2.213 262 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.236 262 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.236 262 G C 0.929 175.819 174.900 -0.015 0.000 0.991 262 G CA 0.620 45.712 45.100 -0.014 0.000 0.629 262 G HN 0.795 nan 8.290 nan 0.000 0.517 263 R N 0.236 120.725 120.500 -0.018 0.000 2.312 263 R HA 0.264 4.601 4.340 -0.006 0.000 0.205 263 R C 0.615 176.903 176.300 -0.020 0.000 0.904 263 R CA 0.293 56.381 56.100 -0.020 0.000 1.052 263 R CB 0.268 30.553 30.300 -0.024 0.000 1.014 263 R HN 0.242 nan 8.270 nan 0.000 0.503 264 D N 0.435 120.824 120.400 -0.019 0.000 2.956 264 D HA -0.124 4.513 4.640 -0.006 0.000 0.240 264 D C 0.695 176.982 176.300 -0.021 0.000 1.141 264 D CA 0.157 54.146 54.000 -0.018 0.000 0.820 264 D CB -0.670 40.121 40.800 -0.016 0.000 0.988 264 D HN -0.045 nan 8.370 nan 0.000 0.417 265 V N 1.290 121.191 119.914 -0.023 0.000 2.332 265 V HA -0.285 3.832 4.120 -0.006 0.000 0.248 265 V C 2.664 178.744 176.094 -0.023 0.000 1.055 265 V CA 2.543 64.828 62.300 -0.025 0.000 1.038 265 V CB -0.388 31.418 31.823 -0.028 0.000 0.651 265 V HN 0.529 nan 8.190 nan 0.000 0.450 266 Q N -0.190 119.597 119.800 -0.022 0.000 2.096 266 Q HA -0.221 4.115 4.340 -0.006 0.000 0.204 266 Q C 2.252 178.242 176.000 -0.017 0.000 0.982 266 Q CA 1.972 57.762 55.803 -0.021 0.000 0.850 266 Q CB -0.295 28.431 28.738 -0.021 0.000 0.901 266 Q HN 0.656 nan 8.270 nan 0.000 0.422 267 A N 0.505 123.315 122.820 -0.016 0.000 1.969 267 A HA -0.191 4.125 4.320 -0.006 0.000 0.218 267 A C 2.015 179.590 177.584 -0.014 0.000 1.169 267 A CA 1.549 53.578 52.037 -0.013 0.000 0.635 267 A CB -0.460 18.533 19.000 -0.013 0.000 0.810 267 A HN 0.258 nan 8.150 nan 0.000 0.445 268 R N -0.047 120.442 120.500 -0.017 0.000 2.062 268 R HA -0.029 4.308 4.340 -0.006 0.000 0.229 268 R C 1.810 178.100 176.300 -0.016 0.000 1.128 268 R CA 1.932 58.021 56.100 -0.019 0.000 0.960 268 R CB -1.225 29.061 30.300 -0.023 0.000 0.855 268 R HN 0.226 nan 8.270 nan 0.000 0.432 269 V N 1.188 121.092 119.914 -0.016 0.000 2.332 269 V HA -0.248 3.868 4.120 -0.006 0.000 0.248 269 V C 2.333 178.424 176.094 -0.004 0.000 1.055 269 V CA 2.012 64.306 62.300 -0.011 0.000 1.038 269 V CB -1.032 30.782 31.823 -0.015 0.000 0.651 269 V HN 0.531 nan 8.190 nan 0.000 0.450 270 A N -0.578 122.238 122.820 -0.005 0.000 2.019 270 A HA -0.238 4.078 4.320 -0.006 0.000 0.219 270 A C 2.117 179.701 177.584 0.000 0.000 1.164 270 A CA 1.781 53.818 52.037 -0.000 0.000 0.644 270 A CB -0.421 18.578 19.000 -0.002 0.000 0.805 270 A HN 0.667 nan 8.150 nan 0.000 0.449 271 E N -0.601 119.596 120.200 -0.005 0.000 2.358 271 E HA -0.016 4.331 4.350 -0.006 0.000 0.195 271 E C 0.990 177.585 176.600 -0.008 0.000 1.010 271 E CA 1.037 57.433 56.400 -0.007 0.000 0.856 271 E CB 0.081 29.774 29.700 -0.012 0.000 0.795 271 E HN 0.618 nan 8.360 nan 0.000 0.504 272 V N -1.828 118.082 119.914 -0.006 0.000 2.988 272 V HA 0.214 4.330 4.120 -0.006 0.000 0.356 272 V C 1.155 177.250 176.094 0.002 0.000 1.380 272 V CA -0.146 62.148 62.300 -0.010 0.000 1.184 272 V CB -0.487 31.323 31.823 -0.022 0.000 1.204 272 V HN 0.108 nan 8.190 nan 0.000 0.530 273 L N -0.277 120.954 121.223 0.014 0.000 2.127 273 L HA 0.011 4.347 4.340 -0.006 0.000 0.211 273 L C 1.497 178.384 176.870 0.029 0.000 1.089 273 L CA 1.644 56.503 54.840 0.032 0.000 0.757 273 L CB -0.238 41.846 42.059 0.042 0.000 0.899 273 L HN 0.431 nan 8.230 nan 0.000 0.434 274 D N -1.072 119.337 120.400 0.014 0.000 2.501 274 D HA 0.097 4.733 4.640 -0.006 0.000 0.224 274 D C 0.771 177.070 176.300 -0.001 0.000 1.202 274 D CA 0.275 54.280 54.000 0.009 0.000 0.829 274 D CB 0.612 41.417 40.800 0.007 0.000 1.023 274 D HN 0.305 nan 8.370 nan 0.000 0.499 275 T N 0.000 114.548 114.554 -0.010 0.000 3.816 275 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 275 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 275 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658