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 1kyq_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKSLQLAHQL KDKRILLIGG GEVGLTRLYK LXPTGCKLTL VSPDLHKSII DATA SEQUENCE PKFGKFIQNK DQPDYREDAK RFINPNWDPT KNEIYEYIRS DFKDEYLDLE DATA SEQUENCE NENDAWYIIX TCIPDHPESA RIYHLCKERF GKQQLVNVAD KPDLCDFYFG DATA SEQUENCE ANLEIGDRLQ ILISTNGLSP RFGALVRDEI RNLFTQXGDL ALEDAVVKLG DATA SEQUENCE ELRRGIRLLA PDDKDVKYRX DWARRCTDLF GIQHCHNIDV KRLLDLFKVX DATA SEQUENCE FQEQNCSLQF PPRERLLSEY CS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.107 176.094 0.022 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 K N 1.477 121.889 120.400 0.020 0.000 2.106 3 K HA 0.708 5.027 4.320 -0.001 0.000 0.246 3 K C 0.101 176.717 176.600 0.026 0.000 0.987 3 K CA -0.487 55.815 56.287 0.025 0.000 0.904 3 K CB 1.742 34.255 32.500 0.020 0.000 1.071 3 K HN 0.649 nan 8.250 nan 0.000 0.453 4 S N 0.632 116.353 115.700 0.035 0.000 2.614 4 S HA 0.256 4.726 4.470 -0.001 0.000 0.265 4 S C -0.291 174.320 174.600 0.019 0.000 1.303 4 S CA -0.659 57.558 58.200 0.028 0.000 1.000 4 S CB 0.454 63.684 63.200 0.050 0.000 0.935 4 S HN 0.377 nan 8.310 nan 0.000 0.551 5 L N 2.624 123.854 121.223 0.010 0.000 2.276 5 L HA 0.370 4.709 4.340 -0.001 0.000 0.286 5 L C -0.585 176.290 176.870 0.008 0.000 1.024 5 L CA 0.086 54.930 54.840 0.006 0.000 0.826 5 L CB 0.711 42.771 42.059 0.001 0.000 1.211 5 L HN 0.573 nan 8.230 nan 0.000 0.422 6 Q N 5.752 125.556 119.800 0.007 0.000 2.274 6 Q HA 0.608 4.947 4.340 -0.001 0.000 0.256 6 Q C -1.251 174.734 176.000 -0.025 0.000 0.927 6 Q CA -0.241 55.566 55.803 0.006 0.000 0.939 6 Q CB 1.797 30.546 28.738 0.018 0.000 1.201 6 Q HN 0.628 nan 8.270 nan 0.000 0.426 7 L N 0.923 122.120 121.223 -0.043 0.000 2.371 7 L HA 0.771 5.110 4.340 -0.001 0.000 0.262 7 L C -0.732 176.042 176.870 -0.160 0.000 1.006 7 L CA -1.176 53.579 54.840 -0.141 0.000 0.818 7 L CB 2.010 43.920 42.059 -0.249 0.000 1.354 7 L HN 0.580 nan 8.230 nan 0.000 0.415 8 A N 0.973 123.670 122.820 -0.205 0.000 2.322 8 A HA 0.434 4.753 4.320 -0.001 0.000 0.327 8 A C -0.550 176.899 177.584 -0.224 0.000 1.394 8 A CA -0.506 51.449 52.037 -0.136 0.000 0.921 8 A CB -0.228 18.728 19.000 -0.072 0.000 1.153 8 A HN 0.651 nan 8.150 nan 0.000 0.523 9 H N 2.027 121.083 119.070 -0.023 0.000 2.764 9 H HA 0.122 4.678 4.556 -0.001 0.000 0.341 9 H C -0.246 175.066 175.328 -0.026 0.000 1.072 9 H CA 0.477 56.526 56.048 0.001 0.000 1.444 9 H CB 0.955 30.753 29.762 0.059 0.000 1.458 9 H HN 0.576 nan 8.280 nan 0.000 0.572 10 Q N 4.045 123.852 119.800 0.012 0.000 2.456 10 Q HA 0.166 4.506 4.340 -0.001 0.000 0.234 10 Q C 0.886 176.842 176.000 -0.073 0.000 1.061 10 Q CA -0.209 55.574 55.803 -0.034 0.000 0.896 10 Q CB 0.676 29.375 28.738 -0.064 0.000 1.233 10 Q HN 0.583 nan 8.270 nan 0.000 0.506 11 L N 0.702 121.913 121.223 -0.020 0.000 2.628 11 L HA 0.185 4.524 4.340 -0.001 0.000 0.229 11 L C 0.924 177.794 176.870 -0.001 0.000 1.137 11 L CA -0.119 54.703 54.840 -0.030 0.000 0.909 11 L CB 0.092 42.185 42.059 0.056 0.000 1.137 11 L HN 0.316 nan 8.230 nan 0.000 0.470 12 K N 1.672 122.071 120.400 -0.001 0.000 2.453 12 K HA -0.099 4.221 4.320 -0.001 0.000 0.280 12 K C 0.055 176.676 176.600 0.036 0.000 1.045 12 K CA 0.433 56.739 56.287 0.031 0.000 1.059 12 K CB 0.240 32.742 32.500 0.004 0.000 0.901 12 K HN 0.124 nan 8.250 nan 0.000 0.475 13 D N 1.765 122.239 120.400 0.124 0.000 3.028 13 D HA -0.162 4.477 4.640 -0.001 0.000 0.207 13 D C -0.814 175.487 176.300 0.002 0.000 1.100 13 D CA 1.169 55.236 54.000 0.112 0.000 0.995 13 D CB -0.372 40.461 40.800 0.056 0.000 1.108 13 D HN 0.616 nan 8.370 nan 0.000 0.421 14 K N 0.801 121.195 120.400 -0.010 0.000 2.174 14 K HA 0.304 4.624 4.320 -0.001 0.000 0.275 14 K C 0.609 177.210 176.600 0.001 0.000 1.015 14 K CA -0.575 55.684 56.287 -0.046 0.000 0.933 14 K CB 1.238 33.669 32.500 -0.114 0.000 1.025 14 K HN -0.108 nan 8.250 nan 0.000 0.463 15 R N 2.776 123.268 120.500 -0.013 0.000 2.298 15 R HA 0.310 4.650 4.340 -0.001 0.000 0.310 15 R C -0.018 176.471 176.300 0.316 0.000 1.068 15 R CA -0.286 55.840 56.100 0.043 0.000 0.957 15 R CB 0.269 30.445 30.300 -0.206 0.000 1.003 15 R HN 0.471 nan 8.270 nan 0.000 0.454 16 I N 4.226 125.018 120.570 0.370 0.000 2.545 16 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 16 I C -0.454 175.789 176.117 0.210 0.000 1.040 16 I CA -1.167 60.316 61.300 0.304 0.000 1.068 16 I CB 1.798 39.905 38.000 0.178 0.000 1.251 16 I HN 0.298 nan 8.210 nan 0.000 0.424 17 L N 7.437 128.608 121.223 -0.086 0.000 2.298 17 L HA 0.545 4.884 4.340 -0.001 0.000 0.284 17 L C -1.214 175.543 176.870 -0.188 0.000 1.013 17 L CA -0.469 54.112 54.840 -0.432 0.000 0.824 17 L CB 1.309 42.668 42.059 -1.167 0.000 1.221 17 L HN 0.470 nan 8.230 nan 0.000 0.418 18 L N 6.807 127.976 121.223 -0.090 0.000 2.298 18 L HA 0.603 4.942 4.340 -0.001 0.000 0.284 18 L C -0.959 175.905 176.870 -0.009 0.000 1.013 18 L CA -0.033 54.789 54.840 -0.030 0.000 0.824 18 L CB 1.139 43.199 42.059 0.001 0.000 1.221 18 L HN 0.544 nan 8.230 nan 0.000 0.418 19 I N 5.570 126.132 120.570 -0.014 0.000 2.328 19 I HA 0.710 4.880 4.170 -0.001 0.000 0.287 19 I C 0.336 176.474 176.117 0.034 0.000 1.012 19 I CA -0.407 60.909 61.300 0.027 0.000 1.195 19 I CB 1.268 39.255 38.000 -0.021 0.000 1.350 19 I HN 0.792 nan 8.210 nan 0.000 0.464 20 G N 3.584 112.424 108.800 0.067 0.000 3.400 20 G HA2 0.095 4.054 3.960 -0.001 0.000 0.679 20 G HA3 0.095 4.054 3.960 -0.001 0.000 0.679 20 G C -0.148 174.782 174.900 0.050 0.000 1.239 20 G CA -0.532 44.604 45.100 0.060 0.000 1.049 20 G HN 0.960 nan 8.290 nan 0.000 0.539 21 G N 0.643 109.482 108.800 0.066 0.000 4.486 21 G HA2 0.689 4.648 3.960 -0.001 0.000 0.306 21 G HA3 0.689 4.648 3.960 -0.001 0.000 0.306 21 G C 0.775 175.704 174.900 0.048 0.000 1.331 21 G CA 0.809 45.934 45.100 0.041 0.000 1.113 21 G HN 1.239 nan 8.290 nan 0.000 0.594 22 G N -0.246 108.584 108.800 0.049 0.000 3.019 22 G HA2 0.349 4.309 3.960 -0.001 0.000 0.152 22 G HA3 0.349 4.309 3.960 -0.001 0.000 0.152 22 G C 0.851 175.796 174.900 0.074 0.000 1.320 22 G CA -0.150 45.003 45.100 0.088 0.000 1.013 22 G HN 0.103 nan 8.290 nan 0.000 0.593 23 E N -0.474 119.784 120.200 0.096 0.000 2.051 23 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 23 E C 2.772 179.361 176.600 -0.020 0.000 0.991 23 E CA 1.108 57.539 56.400 0.052 0.000 0.799 23 E CB -0.560 29.186 29.700 0.077 0.000 0.748 23 E HN 0.152 nan 8.360 nan 0.000 0.449 24 V N 1.107 121.013 119.914 -0.014 0.000 2.379 24 V HA -0.140 3.980 4.120 -0.001 0.000 0.245 24 V C 2.475 178.526 176.094 -0.073 0.000 1.044 24 V CA 1.804 64.078 62.300 -0.044 0.000 1.036 24 V CB -1.129 30.674 31.823 -0.034 0.000 0.664 24 V HN 0.324 nan 8.190 nan 0.000 0.453 25 G N 0.338 109.105 108.800 -0.055 0.000 2.476 25 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 25 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 25 G C 1.604 176.424 174.900 -0.132 0.000 1.164 25 G CA 1.414 46.470 45.100 -0.073 0.000 0.768 25 G HN 0.456 nan 8.290 nan 0.000 0.560 26 L N 1.563 122.691 121.223 -0.158 0.000 2.046 26 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 26 L C 3.141 179.862 176.870 -0.248 0.000 1.077 26 L CA 2.925 57.608 54.840 -0.262 0.000 0.747 26 L CB -1.024 40.813 42.059 -0.370 0.000 0.896 26 L HN 0.388 nan 8.230 nan 0.000 0.432 27 T N -3.425 111.077 114.554 -0.086 0.000 2.867 27 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 27 T C 2.066 176.702 174.700 -0.106 0.000 1.057 27 T CA 0.698 62.815 62.100 0.029 0.000 1.136 27 T CB -0.388 68.475 68.868 -0.008 0.000 0.874 27 T HN 0.278 nan 8.240 nan 0.000 0.466 28 R N 1.093 121.471 120.500 -0.203 0.000 2.075 28 R HA 0.181 4.521 4.340 -0.001 0.000 0.232 28 R C 2.587 178.771 176.300 -0.194 0.000 1.126 28 R CA 0.900 56.847 56.100 -0.256 0.000 0.963 28 R CB -1.200 28.987 30.300 -0.190 0.000 0.858 28 R HN 0.447 nan 8.270 nan 0.000 0.435 29 L N -0.491 120.566 121.223 -0.276 0.000 2.042 29 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 29 L C 2.380 178.958 176.870 -0.487 0.000 1.076 29 L CA 1.538 56.090 54.840 -0.480 0.000 0.749 29 L CB -0.639 40.992 42.059 -0.713 0.000 0.893 29 L HN 0.165 nan 8.230 nan 0.000 0.432 30 Y N 0.228 120.413 120.300 -0.192 0.000 2.165 30 Y HA -0.296 4.253 4.550 -0.002 0.000 0.286 30 Y C 2.619 178.491 175.900 -0.046 0.000 1.155 30 Y CA 1.324 59.392 58.100 -0.053 0.000 1.164 30 Y CB -0.134 38.337 38.460 0.018 0.000 0.978 30 Y HN 0.094 nan 8.280 nan 0.000 0.513 31 K N -0.119 120.340 120.400 0.099 0.000 2.167 31 K HA 0.010 4.329 4.320 -0.001 0.000 0.203 31 K C 0.492 177.145 176.600 0.088 0.000 1.052 31 K CA 0.344 56.694 56.287 0.106 0.000 0.956 31 K CB -0.019 32.562 32.500 0.136 0.000 0.735 31 K HN 0.165 nan 8.250 nan 0.000 0.451 35 T N -3.397 111.205 114.554 0.080 0.000 3.081 35 T HA 0.417 4.766 4.350 -0.001 0.000 0.250 35 T C 1.535 176.283 174.700 0.080 0.000 1.100 35 T CA 1.098 63.243 62.100 0.076 0.000 1.038 35 T CB -0.020 68.900 68.868 0.087 0.000 0.962 35 T HN 0.470 nan 8.240 nan 0.000 0.516 36 G N 1.199 110.062 108.800 0.105 0.000 2.159 36 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.256 36 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.256 36 G C 0.485 175.531 174.900 0.243 0.000 0.977 36 G CA 0.058 45.233 45.100 0.125 0.000 0.652 36 G HN 1.340 nan 8.290 nan 0.000 0.531 37 C N -0.496 118.934 119.300 0.218 0.000 2.689 37 C HA 0.714 5.173 4.460 -0.001 0.000 0.409 37 C C 0.887 176.053 174.990 0.293 0.000 1.293 37 C CA -0.742 58.400 59.018 0.206 0.000 2.136 37 C CB 1.002 28.828 27.740 0.143 0.000 2.719 37 C HN 0.578 nan 8.230 nan 0.000 0.644 38 K N 2.453 122.895 120.400 0.069 0.000 2.296 38 K HA 0.530 4.849 4.320 -0.001 0.000 0.257 38 K C -0.881 175.631 176.600 -0.147 0.000 1.088 38 K CA -0.346 55.728 56.287 -0.356 0.000 0.980 38 K CB 0.220 32.296 32.500 -0.706 0.000 1.430 38 K HN 0.844 nan 8.250 nan 0.000 0.441 39 L N 2.880 124.104 121.223 0.002 0.000 2.322 39 L HA 0.418 4.757 4.340 -0.001 0.000 0.279 39 L C -0.747 176.237 176.870 0.190 0.000 1.036 39 L CA -0.185 54.730 54.840 0.125 0.000 0.807 39 L CB 1.850 43.974 42.059 0.109 0.000 1.226 39 L HN 0.429 nan 8.230 nan 0.000 0.433 40 T N 5.723 120.416 114.554 0.231 0.000 2.758 40 T HA 0.429 4.779 4.350 -0.001 0.000 0.285 40 T C -0.746 174.020 174.700 0.111 0.000 0.981 40 T CA -0.226 62.001 62.100 0.212 0.000 0.965 40 T CB 1.030 70.082 68.868 0.306 0.000 0.927 40 T HN 0.390 nan 8.240 nan 0.000 0.448 41 L N 5.866 127.181 121.223 0.152 0.000 2.287 41 L HA 0.681 5.020 4.340 -0.001 0.000 0.287 41 L C -0.993 175.985 176.870 0.180 0.000 1.022 41 L CA -0.435 54.501 54.840 0.161 0.000 0.814 41 L CB 1.075 43.246 42.059 0.186 0.000 1.217 41 L HN 0.392 nan 8.230 nan 0.000 0.420 42 V N 4.525 124.508 119.914 0.115 0.000 2.357 42 V HA 0.776 4.895 4.120 -0.001 0.000 0.284 42 V C -0.124 176.061 176.094 0.152 0.000 1.018 42 V CA -0.267 62.077 62.300 0.074 0.000 0.841 42 V CB 1.022 32.912 31.823 0.112 0.000 0.991 42 V HN 0.853 nan 8.190 nan 0.000 0.437 43 S N 5.930 121.735 115.700 0.176 0.000 2.570 43 S HA 0.467 4.936 4.470 -0.001 0.000 0.286 43 S C -2.295 172.430 174.600 0.208 0.000 1.143 43 S CA -0.589 57.736 58.200 0.208 0.000 0.921 43 S CB 2.491 65.832 63.200 0.235 0.000 1.108 43 S HN 0.455 nan 8.310 nan 0.000 0.456 44 P HA 0.112 nan 4.420 nan 0.000 0.221 44 P C -0.333 177.054 177.300 0.145 0.000 1.150 44 P CA 0.993 64.165 63.100 0.122 0.000 0.800 44 P CB 0.045 31.799 31.700 0.090 0.000 0.787 45 D N -0.568 119.912 120.400 0.132 0.000 2.547 45 D HA 0.496 5.135 4.640 -0.001 0.000 0.231 45 D C -0.290 176.051 176.300 0.068 0.000 1.099 45 D CA -0.465 53.588 54.000 0.089 0.000 0.901 45 D CB 2.349 43.177 40.800 0.047 0.000 1.478 45 D HN -0.067 nan 8.370 nan 0.000 0.471 46 L N 0.688 121.911 121.223 0.000 0.000 2.370 46 L HA 0.241 4.580 4.340 -0.001 0.000 0.266 46 L C 0.251 177.117 176.870 -0.006 0.000 1.002 46 L CA -0.946 53.873 54.840 -0.035 0.000 0.818 46 L CB 2.433 44.384 42.059 -0.180 0.000 1.325 46 L HN 0.405 nan 8.230 nan 0.000 0.418 47 H N 2.742 121.774 119.070 -0.064 0.000 2.852 47 H HA 0.034 4.590 4.556 -0.000 0.000 0.362 47 H C 0.353 175.639 175.328 -0.069 0.000 1.122 47 H CA 0.818 56.837 56.048 -0.049 0.000 1.419 47 H CB 1.188 30.929 29.762 -0.034 0.000 1.401 47 H HN 0.569 nan 8.280 nan 0.000 0.609 48 K N 1.988 122.194 120.400 -0.323 0.000 2.211 48 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 48 K C 2.111 178.742 176.600 0.050 0.000 1.050 48 K CA 1.285 57.499 56.287 -0.121 0.000 0.945 48 K CB 0.253 32.636 32.500 -0.195 0.000 0.732 48 K HN 0.434 nan 8.250 nan 0.000 0.451 49 S N 1.214 117.097 115.700 0.306 0.000 2.453 49 S HA -0.018 4.451 4.470 -0.001 0.000 0.231 49 S C 1.845 176.424 174.600 -0.034 0.000 1.005 49 S CA 0.632 58.895 58.200 0.105 0.000 0.949 49 S CB -0.147 63.113 63.200 0.100 0.000 0.774 49 S HN 0.207 nan 8.310 nan 0.000 0.510 50 I N 1.567 122.145 120.570 0.013 0.000 2.127 50 I HA -0.220 3.949 4.170 -0.001 0.000 0.241 50 I C 2.111 178.159 176.117 -0.115 0.000 1.075 50 I CA 1.376 62.666 61.300 -0.018 0.000 1.334 50 I CB -0.470 37.511 38.000 -0.033 0.000 1.040 50 I HN 0.248 nan 8.210 nan 0.000 0.405 51 I N 0.919 121.379 120.570 -0.183 0.000 2.099 51 I HA -0.215 3.954 4.170 -0.001 0.000 0.239 51 I C -0.275 175.725 176.117 -0.196 0.000 1.066 51 I CA 1.718 62.873 61.300 -0.243 0.000 1.324 51 I CB -1.922 35.914 38.000 -0.273 0.000 1.037 51 I HN 0.204 nan 8.210 nan 0.000 0.401 52 P HA -0.158 nan 4.420 nan 0.000 0.217 52 P C 1.332 178.501 177.300 -0.219 0.000 1.150 52 P CA 1.653 64.659 63.100 -0.156 0.000 0.832 52 P CB -0.097 31.529 31.700 -0.123 0.000 0.787 53 K N -1.256 118.925 120.400 -0.366 0.000 2.076 53 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 53 K C 1.517 177.694 176.600 -0.704 0.000 1.051 53 K CA 1.283 57.149 56.287 -0.702 0.000 0.949 53 K CB -0.148 31.594 32.500 -1.263 0.000 0.726 53 K HN 0.220 nan 8.250 nan 0.000 0.443 54 F N -1.342 118.578 119.950 -0.050 0.000 2.798 54 F HA 0.277 4.803 4.527 -0.002 0.000 0.328 54 F C 0.721 176.540 175.800 0.032 0.000 1.098 54 F CA -0.662 57.340 58.000 0.003 0.000 1.172 54 F CB 1.910 40.894 39.000 -0.027 0.000 1.072 54 F HN -0.067 nan 8.300 nan 0.000 0.555 55 G N 0.660 109.477 108.800 0.027 0.000 4.379 55 G HA2 0.132 4.091 3.960 -0.001 0.000 0.243 55 G HA3 0.132 4.091 3.960 -0.001 0.000 0.243 55 G C 0.490 175.157 174.900 -0.389 0.000 1.009 55 G CA -0.382 44.593 45.100 -0.207 0.000 0.646 55 G HN 0.020 nan 8.290 nan 0.000 0.475 56 K N 0.183 120.535 120.400 -0.081 0.000 2.211 56 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 56 K C 1.940 178.496 176.600 -0.073 0.000 1.047 56 K CA 1.507 57.747 56.287 -0.078 0.000 0.935 56 K CB -0.224 32.279 32.500 0.005 0.000 0.728 56 K HN 0.657 nan 8.250 nan 0.000 0.452 57 F N 0.290 120.241 119.950 0.001 0.000 2.546 57 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 57 F C 0.619 176.394 175.800 -0.041 0.000 1.120 57 F CA -0.159 57.849 58.000 0.015 0.000 1.456 57 F CB -0.563 38.477 39.000 0.066 0.000 1.088 57 F HN -0.231 nan 8.300 nan 0.000 0.572 58 I N 2.597 122.666 120.570 -0.835 0.000 2.588 58 I HA 0.014 4.183 4.170 -0.001 0.000 0.283 58 I C 0.187 175.946 176.117 -0.597 0.000 1.119 58 I CA -0.169 60.633 61.300 -0.831 0.000 1.419 58 I CB 0.426 37.889 38.000 -0.894 0.000 1.394 58 I HN 0.130 nan 8.210 nan 0.000 0.562 59 Q N 5.744 125.113 119.800 -0.718 0.000 2.230 59 Q HA 0.184 4.523 4.340 -0.001 0.000 0.248 59 Q C -0.075 175.750 176.000 -0.291 0.000 0.915 59 Q CA -0.536 55.085 55.803 -0.305 0.000 0.900 59 Q CB 1.029 29.762 28.738 -0.009 0.000 1.229 59 Q HN 0.644 nan 8.270 nan 0.000 0.439 60 N N 1.153 119.761 118.700 -0.154 0.000 2.395 60 N HA -0.090 4.649 4.740 -0.001 0.000 0.246 60 N C 0.176 175.660 175.510 -0.043 0.000 1.246 60 N CA 0.252 53.240 53.050 -0.104 0.000 0.879 60 N CB 0.790 39.234 38.487 -0.071 0.000 1.098 60 N HN 0.423 nan 8.380 nan 0.000 0.444 61 K N 1.532 121.922 120.400 -0.017 0.000 2.209 61 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 61 K C 0.445 177.052 176.600 0.012 0.000 1.048 61 K CA 1.250 57.553 56.287 0.026 0.000 0.940 61 K CB 0.116 32.633 32.500 0.029 0.000 0.729 61 K HN 0.574 nan 8.250 nan 0.000 0.451 62 D N 1.079 121.476 120.400 -0.005 0.000 2.340 62 D HA -0.067 4.573 4.640 -0.001 0.000 0.220 62 D C 0.254 176.546 176.300 -0.013 0.000 1.039 62 D CA 0.340 54.335 54.000 -0.008 0.000 0.866 62 D CB 0.196 40.990 40.800 -0.009 0.000 0.913 62 D HN 0.288 nan 8.370 nan 0.000 0.523 63 Q N 2.026 121.820 119.800 -0.011 0.000 2.296 63 Q HA 0.190 4.529 4.340 -0.001 0.000 0.262 63 Q C -2.424 173.544 176.000 -0.054 0.000 0.981 63 Q CA -1.702 54.092 55.803 -0.015 0.000 0.905 63 Q CB 1.103 29.843 28.738 0.004 0.000 1.186 63 Q HN -0.159 nan 8.270 nan 0.000 0.399 64 P HA -0.005 nan 4.420 nan 0.000 0.265 64 P C -1.265 175.800 177.300 -0.392 0.000 1.193 64 P CA 0.301 63.229 63.100 -0.288 0.000 0.765 64 P CB 0.497 32.035 31.700 -0.271 0.000 0.823 65 D N 2.124 122.209 120.400 -0.525 0.000 2.575 65 D HA 0.144 4.783 4.640 -0.001 0.000 0.250 65 D C -0.733 175.310 176.300 -0.429 0.000 1.279 65 D CA -0.418 53.376 54.000 -0.343 0.000 0.925 65 D CB 0.758 41.490 40.800 -0.112 0.000 1.261 65 D HN 0.260 nan 8.370 nan 0.000 0.567 66 Y N 1.695 122.001 120.300 0.010 0.000 2.571 66 Y HA 0.284 4.834 4.550 -0.000 0.000 0.275 66 Y C 1.265 177.158 175.900 -0.013 0.000 1.179 66 Y CA -0.494 57.606 58.100 0.001 0.000 1.242 66 Y CB 0.305 38.768 38.460 0.005 0.000 1.126 66 Y HN -0.005 nan 8.280 nan 0.000 0.524 67 R N 1.537 122.067 120.500 0.050 0.000 2.738 67 R HA -0.015 4.325 4.340 -0.001 0.000 0.268 67 R C 1.522 177.822 176.300 0.001 0.000 1.062 67 R CA 0.294 56.401 56.100 0.011 0.000 1.158 67 R CB 0.464 30.733 30.300 -0.052 0.000 1.046 67 R HN 0.497 nan 8.270 nan 0.000 0.493 68 E N 0.413 120.611 120.200 -0.003 0.000 2.204 68 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 68 E C -0.116 176.470 176.600 -0.024 0.000 0.990 68 E CA 1.139 57.537 56.400 -0.004 0.000 0.821 68 E CB 0.113 29.811 29.700 -0.003 0.000 0.750 68 E HN 0.368 nan 8.360 nan 0.000 0.477 69 D N -0.253 120.115 120.400 -0.053 0.000 2.404 69 D HA 0.329 4.968 4.640 -0.001 0.000 0.267 69 D C -0.008 176.204 176.300 -0.147 0.000 1.194 69 D CA -0.285 53.668 54.000 -0.077 0.000 0.910 69 D CB 1.263 42.021 40.800 -0.070 0.000 1.090 69 D HN 0.111 nan 8.370 nan 0.000 0.511 70 A N 3.353 126.094 122.820 -0.131 0.000 2.206 70 A HA -0.041 4.278 4.320 -0.001 0.000 0.211 70 A C 1.750 179.184 177.584 -0.250 0.000 1.158 70 A CA 0.730 52.655 52.037 -0.186 0.000 0.761 70 A CB -0.026 18.914 19.000 -0.100 0.000 0.801 70 A HN 0.438 nan 8.150 nan 0.000 0.473 71 K N -0.609 119.673 120.400 -0.196 0.000 2.366 71 K HA 0.029 4.348 4.320 -0.001 0.000 0.198 71 K C 1.022 177.430 176.600 -0.320 0.000 1.044 71 K CA 0.243 56.428 56.287 -0.169 0.000 0.973 71 K CB 0.138 32.568 32.500 -0.116 0.000 0.767 71 K HN 0.319 nan 8.250 nan 0.000 0.475 72 R N 0.714 120.943 120.500 -0.452 0.000 2.294 72 R HA 0.254 4.593 4.340 -0.001 0.000 0.319 72 R C -1.368 174.565 176.300 -0.613 0.000 0.984 72 R CA -0.350 55.504 56.100 -0.410 0.000 0.861 72 R CB 0.498 30.642 30.300 -0.260 0.000 1.104 72 R HN -0.169 nan 8.270 nan 0.000 0.451 73 F N 5.262 125.211 119.950 -0.002 0.000 2.477 73 F HA 0.436 4.962 4.527 -0.001 0.000 0.335 73 F C -0.104 175.777 175.800 0.135 0.000 1.130 73 F CA -0.900 57.189 58.000 0.148 0.000 0.948 73 F CB 1.477 40.661 39.000 0.308 0.000 1.154 73 F HN 0.174 nan 8.300 nan 0.000 0.439 74 I N 3.062 123.674 120.570 0.068 0.000 2.354 74 I HA 0.172 4.341 4.170 -0.001 0.000 0.292 74 I C -0.021 175.754 176.117 -0.570 0.000 0.989 74 I CA -0.756 60.357 61.300 -0.311 0.000 1.188 74 I CB 1.309 39.121 38.000 -0.314 0.000 1.342 74 I HN 0.532 nan 8.210 nan 0.000 0.457 75 N N 9.620 127.651 118.700 -1.116 0.000 2.438 75 N HA 0.075 4.814 4.740 -0.001 0.000 0.267 75 N C -1.528 173.708 175.510 -0.456 0.000 1.222 75 N CA -1.156 51.079 53.050 -1.359 0.000 0.930 75 N CB 1.185 39.035 38.487 -1.062 0.000 1.083 75 N HN 0.351 nan 8.380 nan 0.000 0.476 76 P HA -0.040 nan 4.420 nan 0.000 0.225 76 P C -0.150 177.155 177.300 0.008 0.000 1.156 76 P CA 0.842 63.898 63.100 -0.074 0.000 0.787 76 P CB 0.413 32.097 31.700 -0.026 0.000 0.802 77 N N -0.866 117.844 118.700 0.017 0.000 2.723 77 N HA 0.151 4.890 4.740 -0.001 0.000 0.290 77 N C -1.734 173.836 175.510 0.100 0.000 1.882 77 N CA -0.695 52.392 53.050 0.062 0.000 0.851 77 N CB -0.207 38.301 38.487 0.036 0.000 1.234 77 N HN -0.052 nan 8.380 nan 0.000 0.491 78 W N 2.114 123.422 121.300 0.014 0.000 2.376 78 W HA 0.452 5.111 4.660 -0.001 0.000 0.322 78 W C -0.543 176.011 176.519 0.059 0.000 1.160 78 W CA 0.050 57.434 57.345 0.066 0.000 1.218 78 W CB 0.729 30.304 29.460 0.192 0.000 1.205 78 W HN 0.433 nan 8.180 nan 0.000 0.559 79 D N 3.335 122.911 120.400 -1.375 0.000 2.653 79 D HA 0.353 4.993 4.640 -0.001 0.000 0.258 79 D C -2.518 172.801 176.300 -1.635 0.000 1.252 79 D CA -1.472 51.692 54.000 -1.392 0.000 0.777 79 D CB 1.832 42.306 40.800 -0.542 0.000 1.339 79 D HN 0.059 nan 8.370 nan 0.000 0.422 80 P HA -0.073 nan 4.420 nan 0.000 0.222 80 P C 1.167 178.301 177.300 -0.277 0.000 1.147 80 P CA 1.722 64.532 63.100 -0.484 0.000 0.790 80 P CB -0.090 31.491 31.700 -0.200 0.000 0.780 81 T N -4.226 110.159 114.554 -0.281 0.000 3.067 81 T HA 0.058 4.407 4.350 -0.001 0.000 0.261 81 T C 1.673 176.304 174.700 -0.115 0.000 1.110 81 T CA 0.395 62.406 62.100 -0.148 0.000 1.113 81 T CB -0.456 68.340 68.868 -0.120 0.000 0.917 81 T HN -0.065 nan 8.240 nan 0.000 0.499 82 K N 1.663 121.951 120.400 -0.187 0.000 2.103 82 K HA -0.044 4.276 4.320 -0.001 0.000 0.207 82 K C 0.586 177.221 176.600 0.057 0.000 1.048 82 K CA 0.848 57.091 56.287 -0.074 0.000 0.930 82 K CB -0.682 31.743 32.500 -0.126 0.000 0.716 82 K HN 0.483 nan 8.250 nan 0.000 0.444 83 N N 0.887 119.644 118.700 0.095 0.000 2.780 83 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 83 N C -1.108 174.600 175.510 0.331 0.000 1.102 83 N CA 0.834 54.007 53.050 0.206 0.000 0.697 83 N CB -0.961 37.656 38.487 0.217 0.000 1.028 83 N HN 0.374 nan 8.380 nan 0.000 0.554 84 E N -0.276 120.147 120.200 0.372 0.000 2.288 84 E HA 0.451 4.801 4.350 -0.001 0.000 0.268 84 E C 0.158 177.088 176.600 0.550 0.000 0.885 84 E CA -1.001 55.685 56.400 0.476 0.000 0.767 84 E CB 1.788 31.773 29.700 0.475 0.000 1.220 84 E HN 0.123 nan 8.360 nan 0.000 0.427 85 I N 2.488 123.332 120.570 0.456 0.000 2.815 85 I HA -0.183 3.986 4.170 -0.001 0.000 0.291 85 I C 0.776 177.138 176.117 0.408 0.000 1.209 85 I CA 0.638 62.162 61.300 0.373 0.000 1.431 85 I CB 0.185 38.370 38.000 0.308 0.000 1.351 85 I HN 0.716 nan 8.210 nan 0.000 0.585 86 Y N 5.346 125.648 120.300 0.003 0.000 2.301 86 Y HA 0.163 4.712 4.550 -0.001 0.000 0.295 86 Y C 0.815 176.687 175.900 -0.047 0.000 1.119 86 Y CA 0.666 58.572 58.100 -0.323 0.000 1.162 86 Y CB 0.449 38.410 38.460 -0.832 0.000 1.046 86 Y HN 0.606 nan 8.280 nan 0.000 0.538 87 E N -0.245 119.945 120.200 -0.017 0.000 2.290 87 E HA 0.210 4.559 4.350 -0.001 0.000 0.274 87 E C -2.264 174.481 176.600 0.243 0.000 0.889 87 E CA -0.984 55.421 56.400 0.009 0.000 0.760 87 E CB 1.576 31.258 29.700 -0.030 0.000 1.206 87 E HN 0.110 nan 8.360 nan 0.000 0.419 88 Y N 5.363 125.768 120.300 0.174 0.000 2.350 88 Y HA 0.517 5.066 4.550 -0.002 0.000 0.338 88 Y C -1.453 174.527 175.900 0.133 0.000 0.961 88 Y CA -1.021 57.159 58.100 0.134 0.000 1.100 88 Y CB 0.965 39.477 38.460 0.086 0.000 1.179 88 Y HN 0.466 nan 8.280 nan 0.000 0.454 89 I N 7.550 127.751 120.570 -0.615 0.000 2.390 89 I HA 0.386 4.555 4.170 -0.001 0.000 0.283 89 I C -0.173 175.434 176.117 -0.849 0.000 1.016 89 I CA -0.800 60.105 61.300 -0.658 0.000 1.151 89 I CB 1.355 38.969 38.000 -0.644 0.000 1.293 89 I HN 0.532 nan 8.210 nan 0.000 0.458 90 R N 5.194 125.236 120.500 -0.763 0.000 2.441 90 R HA 0.372 4.711 4.340 -0.001 0.000 0.300 90 R C -0.512 175.712 176.300 -0.127 0.000 1.284 90 R CA 0.331 56.188 56.100 -0.405 0.000 1.069 90 R CB 0.309 30.567 30.300 -0.070 0.000 1.087 90 R HN 0.739 nan 8.270 nan 0.000 0.519 91 S N 2.434 118.100 115.700 -0.057 0.000 2.633 91 S HA 0.096 4.565 4.470 -0.001 0.000 0.271 91 S C -1.745 172.928 174.600 0.122 0.000 1.112 91 S CA -1.002 57.231 58.200 0.054 0.000 0.828 91 S CB 0.896 64.158 63.200 0.104 0.000 1.086 91 S HN 0.550 nan 8.310 nan 0.000 0.461 92 D N 1.533 122.016 120.400 0.138 0.000 2.382 92 D HA 0.265 4.904 4.640 -0.001 0.000 0.240 92 D C 0.019 176.470 176.300 0.251 0.000 1.146 92 D CA 0.147 54.249 54.000 0.170 0.000 0.897 92 D CB 0.141 41.017 40.800 0.125 0.000 1.197 92 D HN 0.437 nan 8.370 nan 0.000 0.432 93 F N 1.565 121.600 119.950 0.141 0.000 2.602 93 F HA 0.035 4.560 4.527 -0.002 0.000 0.367 93 F C 0.408 176.219 175.800 0.018 0.000 1.126 93 F CA 0.518 58.620 58.000 0.170 0.000 1.321 93 F CB 0.356 39.415 39.000 0.097 0.000 1.094 93 F HN 0.025 nan 8.300 nan 0.000 0.594 94 K N 4.697 124.386 120.400 -1.184 0.000 2.426 94 K HA 0.168 4.487 4.320 -0.001 0.000 0.251 94 K C 0.107 175.831 176.600 -1.459 0.000 0.941 94 K CA -0.886 54.722 56.287 -1.132 0.000 0.808 94 K CB 1.845 33.705 32.500 -1.066 0.000 1.265 94 K HN 0.493 nan 8.250 nan 0.000 0.432 95 D N 1.754 121.733 120.400 -0.701 0.000 2.158 95 D HA -0.216 4.424 4.640 -0.001 0.000 0.197 95 D C 1.496 177.622 176.300 -0.290 0.000 0.995 95 D CA 1.465 55.267 54.000 -0.330 0.000 0.846 95 D CB 0.258 41.004 40.800 -0.091 0.000 0.941 95 D HN 0.630 nan 8.370 nan 0.000 0.456 96 E N 0.439 120.414 120.200 -0.375 0.000 2.409 96 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 96 E C 1.528 178.109 176.600 -0.031 0.000 1.024 96 E CA 0.587 56.879 56.400 -0.181 0.000 0.861 96 E CB -0.829 28.768 29.700 -0.171 0.000 0.788 96 E HN 0.563 nan 8.360 nan 0.000 0.521 97 Y N 0.865 121.087 120.300 -0.129 0.000 2.616 97 Y HA 0.055 4.604 4.550 -0.002 0.000 0.296 97 Y C 2.224 178.265 175.900 0.235 0.000 1.154 97 Y CA -0.173 57.926 58.100 -0.001 0.000 1.325 97 Y CB -0.045 38.342 38.460 -0.122 0.000 1.007 97 Y HN -0.030 nan 8.280 nan 0.000 0.542 98 L N -0.245 121.226 121.223 0.415 0.000 2.376 98 L HA -0.083 4.256 4.340 -0.001 0.000 0.219 98 L C 0.050 177.375 176.870 0.758 0.000 1.133 98 L CA 0.383 55.627 54.840 0.673 0.000 0.816 98 L CB -0.327 42.099 42.059 0.610 0.000 0.933 98 L HN 0.134 nan 8.230 nan 0.000 0.449 99 D N 1.265 121.933 120.400 0.446 0.000 2.390 99 D HA 0.261 4.900 4.640 -0.001 0.000 0.249 99 D C -0.113 176.321 176.300 0.224 0.000 1.144 99 D CA 0.313 54.491 54.000 0.298 0.000 0.880 99 D CB 1.625 42.529 40.800 0.173 0.000 1.182 99 D HN 0.015 nan 8.370 nan 0.000 0.451 100 L N 2.433 123.698 121.223 0.070 0.000 2.265 100 L HA 0.114 4.453 4.340 -0.001 0.000 0.289 100 L C 0.813 177.662 176.870 -0.035 0.000 1.033 100 L CA -0.655 54.129 54.840 -0.093 0.000 0.814 100 L CB 1.089 42.942 42.059 -0.343 0.000 1.203 100 L HN 0.112 nan 8.230 nan 0.000 0.423 101 E N 4.798 124.992 120.200 -0.011 0.000 1.939 101 E HA 0.027 4.376 4.350 -0.001 0.000 0.259 101 E C -0.785 175.799 176.600 -0.025 0.000 1.259 101 E CA 0.291 56.690 56.400 -0.002 0.000 0.971 101 E CB -0.148 29.559 29.700 0.012 0.000 1.055 101 E HN 0.539 nan 8.360 nan 0.000 0.420 102 N N 2.934 121.617 118.700 -0.028 0.000 7.717 102 N HA -0.123 4.616 4.740 -0.001 0.000 0.096 102 N C -1.301 174.181 175.510 -0.048 0.000 0.921 102 N CA -0.035 52.990 53.050 -0.042 0.000 1.282 102 N CB -0.527 37.920 38.487 -0.066 0.000 1.251 102 N HN 0.119 nan 8.380 nan 0.000 1.364 103 E N 1.765 121.950 120.200 -0.026 0.000 2.462 103 E HA 0.332 4.681 4.350 -0.001 0.000 0.255 103 E C 0.611 177.197 176.600 -0.023 0.000 1.311 103 E CA -0.082 56.306 56.400 -0.020 0.000 1.629 103 E CB -0.071 29.636 29.700 0.012 0.000 1.510 103 E HN 0.675 nan 8.360 nan 0.000 0.438 104 N N -1.609 117.063 118.700 -0.046 0.000 2.510 104 N HA 0.024 4.763 4.740 -0.001 0.000 0.186 104 N C 0.445 175.907 175.510 -0.080 0.000 1.051 104 N CA -0.182 52.839 53.050 -0.048 0.000 0.877 104 N CB 0.031 38.491 38.487 -0.045 0.000 1.183 104 N HN -0.016 nan 8.380 nan 0.000 0.443 105 D N 0.318 120.644 120.400 -0.123 0.000 2.368 105 D HA 0.506 5.145 4.640 -0.001 0.000 0.240 105 D C -0.539 175.609 176.300 -0.254 0.000 1.169 105 D CA 0.349 54.231 54.000 -0.197 0.000 0.906 105 D CB 1.116 41.757 40.800 -0.265 0.000 1.187 105 D HN 0.432 nan 8.370 nan 0.000 0.435 106 A N 1.444 124.068 122.820 -0.326 0.000 2.612 106 A HA 0.449 4.769 4.320 -0.001 0.000 0.293 106 A C -1.760 175.576 177.584 -0.413 0.000 1.075 106 A CA -0.836 50.960 52.037 -0.402 0.000 0.680 106 A CB 0.487 19.369 19.000 -0.197 0.000 1.279 106 A HN 0.540 nan 8.150 nan 0.000 0.411 107 W N 1.382 122.517 121.300 -0.275 0.000 2.345 107 W HA 0.407 5.067 4.660 0.000 0.000 0.308 107 W C 0.829 177.291 176.519 -0.095 0.000 1.273 107 W CA 0.162 57.395 57.345 -0.186 0.000 1.243 107 W CB 0.435 29.734 29.460 -0.269 0.000 1.260 107 W HN 0.853 nan 8.180 nan 0.000 0.509 108 Y N 3.309 123.658 120.300 0.082 0.000 2.200 108 Y HA 0.130 4.679 4.550 -0.001 0.000 0.290 108 Y C 0.565 176.469 175.900 0.007 0.000 1.137 108 Y CA 1.257 59.364 58.100 0.011 0.000 1.163 108 Y CB 0.162 38.616 38.460 -0.010 0.000 0.988 108 Y HN 0.161 nan 8.280 nan 0.000 0.518 109 I N 0.589 121.161 120.570 0.003 0.000 2.619 109 I HA 0.298 4.468 4.170 -0.001 0.000 0.292 109 I C -0.859 175.268 176.117 0.016 0.000 1.100 109 I CA -0.668 60.595 61.300 -0.061 0.000 1.043 109 I CB 2.476 40.432 38.000 -0.073 0.000 1.239 109 I HN -0.184 nan 8.210 nan 0.000 0.420 113 C N 2.750 122.053 119.300 0.004 0.000 3.392 113 C HA 0.706 5.165 4.460 -0.001 0.000 0.217 113 C C -0.019 174.983 174.990 0.019 0.000 1.222 113 C CA -1.073 57.950 59.018 0.009 0.000 1.200 113 C CB -2.308 25.429 27.740 -0.005 0.000 1.818 113 C HN 1.120 nan 8.230 nan 0.000 0.586 114 I N -2.125 118.461 120.570 0.027 0.000 2.797 114 I HA 0.720 4.889 4.170 -0.001 0.000 0.307 114 I C -1.917 174.224 176.117 0.041 0.000 1.033 114 I CA -2.198 59.125 61.300 0.038 0.000 1.071 114 I CB 1.587 39.614 38.000 0.046 0.000 1.255 114 I HN -0.120 nan 8.210 nan 0.000 0.445 115 P HA 0.037 nan 4.420 nan 0.000 0.241 115 P C -0.419 176.914 177.300 0.055 0.000 1.191 115 P CA 0.709 63.834 63.100 0.040 0.000 0.771 115 P CB -0.113 31.608 31.700 0.034 0.000 0.929 116 D N -0.583 119.854 120.400 0.062 0.000 2.396 116 D HA 0.016 4.656 4.640 -0.001 0.000 0.225 116 D C 0.873 177.231 176.300 0.097 0.000 1.121 116 D CA -0.384 53.657 54.000 0.069 0.000 0.853 116 D CB 0.498 41.329 40.800 0.052 0.000 1.043 116 D HN 0.007 nan 8.370 nan 0.000 0.500 117 H N 4.877 123.948 119.070 0.002 0.000 2.333 117 H HA 0.075 4.630 4.556 -0.001 0.000 0.302 117 H C -1.234 174.094 175.328 0.000 0.000 1.075 117 H CA 1.265 57.311 56.048 -0.004 0.000 1.348 117 H CB -0.538 29.219 29.762 -0.010 0.000 1.393 117 H HN 0.356 nan 8.280 nan 0.000 0.509 118 P HA -0.119 nan 4.420 nan 0.000 0.216 118 P C 1.305 178.547 177.300 -0.098 0.000 1.150 118 P CA 1.796 64.798 63.100 -0.163 0.000 0.837 118 P CB 0.097 31.756 31.700 -0.069 0.000 0.786 119 E N -0.261 119.918 120.200 -0.036 0.000 2.106 119 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 119 E C 1.901 178.485 176.600 -0.027 0.000 0.984 119 E CA 1.516 57.912 56.400 -0.006 0.000 0.806 119 E CB -0.919 28.799 29.700 0.030 0.000 0.750 119 E HN 0.024 nan 8.360 nan 0.000 0.458 120 S N 0.107 115.787 115.700 -0.033 0.000 2.368 120 S HA -0.118 4.351 4.470 -0.001 0.000 0.225 120 S C 2.022 176.610 174.600 -0.021 0.000 1.030 120 S CA 1.020 59.204 58.200 -0.027 0.000 0.999 120 S CB -0.451 62.773 63.200 0.040 0.000 0.844 120 S HN 0.513 nan 8.310 nan 0.000 0.459 121 A N 1.803 124.571 122.820 -0.087 0.000 1.930 121 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 121 A C 2.081 179.765 177.584 0.166 0.000 1.175 121 A CA 1.414 53.443 52.037 -0.013 0.000 0.627 121 A CB -0.529 18.363 19.000 -0.181 0.000 0.815 121 A HN 0.424 nan 8.150 nan 0.000 0.443 122 R N -0.183 120.352 120.500 0.059 0.000 2.081 122 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 122 R C 1.917 178.271 176.300 0.089 0.000 1.131 122 R CA 1.789 57.938 56.100 0.081 0.000 0.960 122 R CB -0.396 29.924 30.300 0.035 0.000 0.856 122 R HN 0.559 nan 8.270 nan 0.000 0.436 123 I N -0.138 120.433 120.570 0.001 0.000 2.179 123 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 123 I C 2.258 178.348 176.117 -0.045 0.000 1.088 123 I CA 1.394 62.620 61.300 -0.124 0.000 1.357 123 I CB -0.525 37.242 38.000 -0.387 0.000 1.051 123 I HN 0.252 nan 8.210 nan 0.000 0.409 124 Y N 1.519 121.750 120.300 -0.114 0.000 2.081 124 Y HA -0.392 4.157 4.550 -0.001 0.000 0.280 124 Y C 2.666 178.468 175.900 -0.162 0.000 1.163 124 Y CA 2.236 60.246 58.100 -0.150 0.000 1.135 124 Y CB -0.526 37.821 38.460 -0.189 0.000 0.970 124 Y HN 0.183 nan 8.280 nan 0.000 0.498 125 H N -0.946 118.237 119.070 0.188 0.000 2.389 125 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 125 H C 1.956 177.274 175.328 -0.016 0.000 1.081 125 H CA 1.656 57.761 56.048 0.095 0.000 1.345 125 H CB -0.337 29.503 29.762 0.131 0.000 1.393 125 H HN 0.408 nan 8.280 nan 0.000 0.520 126 L N -0.090 121.185 121.223 0.087 0.000 2.046 126 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 126 L C 1.951 178.804 176.870 -0.029 0.000 1.077 126 L CA 1.460 56.319 54.840 0.032 0.000 0.747 126 L CB -0.663 41.436 42.059 0.068 0.000 0.896 126 L HN 0.337 nan 8.230 nan 0.000 0.432 127 C N -0.104 119.175 119.300 -0.035 0.000 2.429 127 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 127 C C 2.688 177.665 174.990 -0.021 0.000 1.262 127 C CA 0.525 59.565 59.018 0.036 0.000 1.733 127 C CB -0.929 26.827 27.740 0.027 0.000 2.010 127 C HN 0.474 nan 8.230 nan 0.000 0.483 128 K N 0.867 121.155 120.400 -0.186 0.000 2.097 128 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 128 K C 1.897 178.449 176.600 -0.080 0.000 1.050 128 K CA 1.184 57.369 56.287 -0.171 0.000 0.938 128 K CB -0.489 31.833 32.500 -0.297 0.000 0.718 128 K HN 0.673 nan 8.250 nan 0.000 0.442 129 E N 0.784 120.941 120.200 -0.071 0.000 2.072 129 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 129 E C 2.211 178.739 176.600 -0.120 0.000 0.982 129 E CA 0.685 57.051 56.400 -0.057 0.000 0.803 129 E CB 0.207 29.891 29.700 -0.027 0.000 0.755 129 E HN 0.047 nan 8.360 nan 0.000 0.453 130 R N -0.483 119.877 120.500 -0.234 0.000 2.062 130 R HA -0.047 4.292 4.340 -0.001 0.000 0.229 130 R C 1.664 177.667 176.300 -0.495 0.000 1.128 130 R CA 1.198 57.019 56.100 -0.465 0.000 0.960 130 R CB -0.156 29.614 30.300 -0.884 0.000 0.855 130 R HN 0.270 nan 8.270 nan 0.000 0.432 131 F N -0.199 119.764 119.950 0.022 0.000 2.695 131 F HA 0.283 4.809 4.527 -0.001 0.000 0.303 131 F C 1.082 176.882 175.800 0.001 0.000 1.091 131 F CA 0.192 58.209 58.000 0.027 0.000 1.300 131 F CB 0.615 39.650 39.000 0.058 0.000 1.071 131 F HN 0.160 nan 8.300 nan 0.000 0.578 132 G N 0.939 109.788 108.800 0.081 0.000 2.781 132 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.683 132 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.683 132 G C 0.323 175.234 174.900 0.018 0.000 1.390 132 G CA -0.625 44.501 45.100 0.043 0.000 0.850 132 G HN 0.270 nan 8.290 nan 0.000 0.557 133 K N 0.420 120.819 120.400 -0.002 0.000 2.362 133 K HA -0.102 4.218 4.320 -0.001 0.000 0.200 133 K C 2.668 179.259 176.600 -0.015 0.000 1.046 133 K CA 1.535 57.807 56.287 -0.024 0.000 0.952 133 K CB -0.049 32.446 32.500 -0.008 0.000 0.753 133 K HN 0.654 nan 8.250 nan 0.000 0.466 134 Q N 1.046 120.850 119.800 0.008 0.000 2.364 134 Q HA -0.157 4.183 4.340 -0.001 0.000 0.207 134 Q C 0.535 176.533 176.000 -0.004 0.000 0.970 134 Q CA 0.907 56.716 55.803 0.009 0.000 0.888 134 Q CB -0.255 28.500 28.738 0.028 0.000 0.951 134 Q HN 0.126 nan 8.270 nan 0.000 0.469 135 Q N 1.693 121.497 119.800 0.007 0.000 2.262 135 Q HA 0.208 4.547 4.340 -0.001 0.000 0.272 135 Q C -0.927 175.036 176.000 -0.063 0.000 1.076 135 Q CA 0.085 55.883 55.803 -0.008 0.000 0.905 135 Q CB 0.368 29.149 28.738 0.073 0.000 1.182 135 Q HN 0.352 nan 8.270 nan 0.000 0.390 136 L N 4.733 125.898 121.223 -0.097 0.000 2.410 136 L HA 0.273 4.612 4.340 -0.001 0.000 0.273 136 L C -0.540 176.333 176.870 0.005 0.000 1.144 136 L CA -0.396 54.422 54.840 -0.037 0.000 0.863 136 L CB 0.435 42.426 42.059 -0.113 0.000 1.140 136 L HN 0.445 nan 8.230 nan 0.000 0.463 137 V N 3.326 123.232 119.914 -0.014 0.000 2.789 137 V HA 0.466 4.586 4.120 -0.001 0.000 0.311 137 V C -0.407 175.576 176.094 -0.185 0.000 1.073 137 V CA -0.821 61.441 62.300 -0.063 0.000 0.921 137 V CB 2.217 33.950 31.823 -0.150 0.000 1.009 137 V HN 0.783 nan 8.190 nan 0.000 0.426 138 N N 2.626 121.218 118.700 -0.180 0.000 2.480 138 N HA 0.400 5.140 4.740 -0.001 0.000 0.289 138 N C -1.741 173.733 175.510 -0.060 0.000 1.073 138 N CA -0.174 52.697 53.050 -0.298 0.000 0.885 138 N CB 2.297 40.431 38.487 -0.588 0.000 1.421 138 N HN 0.383 nan 8.380 nan 0.000 0.503 139 V N 2.683 122.583 119.914 -0.024 0.000 2.333 139 V HA 0.446 4.566 4.120 -0.001 0.000 0.274 139 V C 0.798 176.904 176.094 0.021 0.000 1.028 139 V CA -0.975 61.335 62.300 0.016 0.000 0.851 139 V CB 0.554 32.393 31.823 0.027 0.000 1.000 139 V HN 0.800 nan 8.190 nan 0.000 0.456 140 A N 4.250 127.087 122.820 0.029 0.000 2.584 140 A HA 0.182 4.501 4.320 -0.001 0.000 0.239 140 A C 1.016 178.601 177.584 0.001 0.000 1.043 140 A CA 0.481 52.534 52.037 0.027 0.000 0.756 140 A CB -0.354 18.652 19.000 0.010 0.000 0.963 140 A HN 1.033 nan 8.150 nan 0.000 0.511 141 D N -0.108 120.289 120.400 -0.005 0.000 3.059 141 D HA -0.110 4.529 4.640 -0.001 0.000 0.220 141 D C -0.408 175.852 176.300 -0.068 0.000 1.169 141 D CA 1.649 55.621 54.000 -0.046 0.000 0.902 141 D CB -0.573 40.194 40.800 -0.054 0.000 1.116 141 D HN 0.614 nan 8.370 nan 0.000 0.417 142 K N -0.183 120.193 120.400 -0.039 0.000 2.624 142 K HA 0.270 4.590 4.320 -0.001 0.000 0.200 142 K C -1.801 174.800 176.600 0.001 0.000 1.036 142 K CA -1.624 54.638 56.287 -0.042 0.000 1.029 142 K CB 1.849 34.347 32.500 -0.003 0.000 1.317 142 K HN -0.082 nan 8.250 nan 0.000 0.555 143 P HA -0.183 nan 4.420 nan 0.000 0.216 143 P C 0.485 177.846 177.300 0.101 0.000 1.154 143 P CA 1.312 64.492 63.100 0.133 0.000 0.865 143 P CB 0.402 32.136 31.700 0.055 0.000 0.789 144 D N -1.023 119.384 120.400 0.012 0.000 2.310 144 D HA -0.037 4.603 4.640 -0.001 0.000 0.212 144 D C 1.275 177.468 176.300 -0.179 0.000 0.965 144 D CA 0.783 54.757 54.000 -0.044 0.000 0.879 144 D CB -0.304 40.471 40.800 -0.042 0.000 0.921 144 D HN 0.275 nan 8.370 nan 0.000 0.510 145 L N 0.111 121.199 121.223 -0.224 0.000 2.928 145 L HA 0.228 4.568 4.340 -0.001 0.000 0.246 145 L C -0.363 176.408 176.870 -0.164 0.000 1.239 145 L CA -0.220 54.316 54.840 -0.506 0.000 1.035 145 L CB 0.550 42.330 42.059 -0.466 0.000 1.360 145 L HN -0.117 nan 8.230 nan 0.000 0.529 146 C N -0.378 118.872 119.300 -0.083 0.000 2.396 146 C HA 0.264 4.723 4.460 -0.001 0.000 0.321 146 C C 1.313 176.164 174.990 -0.231 0.000 1.233 146 C CA -0.847 58.079 59.018 -0.153 0.000 1.440 146 C CB 1.694 29.388 27.740 -0.076 0.000 2.110 146 C HN 0.381 nan 8.230 nan 0.000 0.473 147 D N 1.244 121.478 120.400 -0.276 0.000 2.277 147 D HA 0.064 4.703 4.640 -0.001 0.000 0.208 147 D C 0.176 176.362 176.300 -0.189 0.000 0.962 147 D CA 1.365 55.270 54.000 -0.159 0.000 0.865 147 D CB 0.282 41.088 40.800 0.011 0.000 0.939 147 D HN 0.663 nan 8.370 nan 0.000 0.510 148 F N -1.812 117.956 119.950 -0.302 0.000 2.711 148 F HA 0.538 5.065 4.527 -0.001 0.000 0.313 148 F C -1.545 174.056 175.800 -0.331 0.000 1.141 148 F CA -1.600 56.171 58.000 -0.382 0.000 0.941 148 F CB 0.798 39.630 39.000 -0.279 0.000 1.349 148 F HN -0.312 nan 8.300 nan 0.000 0.464 149 Y N 0.670 121.051 120.300 0.134 0.000 2.425 149 Y HA 0.603 5.153 4.550 -0.001 0.000 0.344 149 Y C -0.720 175.243 175.900 0.106 0.000 0.969 149 Y CA -1.272 56.877 58.100 0.083 0.000 1.052 149 Y CB 1.904 40.409 38.460 0.075 0.000 1.215 149 Y HN 0.487 nan 8.280 nan 0.000 0.451 150 F N 0.953 121.116 119.950 0.355 0.000 2.440 150 F HA 0.526 5.052 4.527 -0.000 0.000 0.323 150 F C 1.045 176.953 175.800 0.181 0.000 1.192 150 F CA 0.607 58.750 58.000 0.239 0.000 1.252 150 F CB 0.590 39.698 39.000 0.180 0.000 1.214 150 F HN 0.602 nan 8.300 nan 0.000 0.578 151 G N -0.567 108.424 108.800 0.319 0.000 3.107 151 G HA2 0.638 4.598 3.960 -0.001 0.000 0.233 151 G HA3 0.638 4.598 3.960 -0.001 0.000 0.233 151 G C -1.775 173.220 174.900 0.159 0.000 1.168 151 G CA -0.411 44.811 45.100 0.203 0.000 0.801 151 G HN 0.786 nan 8.290 nan 0.000 0.605 152 A N 0.019 122.909 122.820 0.117 0.000 2.301 152 A HA 0.721 5.040 4.320 -0.001 0.000 0.312 152 A C -0.228 177.406 177.584 0.084 0.000 1.182 152 A CA -0.600 51.489 52.037 0.087 0.000 0.826 152 A CB 0.386 19.426 19.000 0.068 0.000 1.134 152 A HN 0.510 nan 8.150 nan 0.000 0.501 153 N N 0.346 119.088 118.700 0.070 0.000 2.328 153 N HA 0.756 5.496 4.740 -0.001 0.000 0.299 153 N C -1.211 174.319 175.510 0.035 0.000 1.179 153 N CA -0.370 52.715 53.050 0.060 0.000 0.793 153 N CB 2.337 40.866 38.487 0.069 0.000 1.366 153 N HN 0.778 nan 8.380 nan 0.000 0.493 154 L N -2.362 118.873 121.223 0.021 0.000 2.612 154 L HA 0.606 4.946 4.340 -0.001 0.000 0.256 154 L C -1.298 175.558 176.870 -0.024 0.000 0.949 154 L CA -0.821 54.020 54.840 0.002 0.000 0.867 154 L CB 2.253 44.316 42.059 0.007 0.000 1.417 154 L HN 0.350 nan 8.230 nan 0.000 0.414 155 E N 2.775 122.954 120.200 -0.035 0.000 2.166 155 E HA 0.564 4.913 4.350 -0.001 0.000 0.275 155 E C -1.087 175.453 176.600 -0.100 0.000 0.941 155 E CA -0.595 55.770 56.400 -0.058 0.000 0.784 155 E CB 2.643 32.322 29.700 -0.035 0.000 1.115 155 E HN 0.561 nan 8.360 nan 0.000 0.399 156 I N 2.527 123.000 120.570 -0.163 0.000 2.377 156 I HA 0.240 4.409 4.170 -0.001 0.000 0.282 156 I C 0.524 176.548 176.117 -0.155 0.000 1.091 156 I CA -0.235 60.923 61.300 -0.237 0.000 1.207 156 I CB 0.829 38.524 38.000 -0.509 0.000 1.429 156 I HN 0.746 nan 8.210 nan 0.000 0.491 157 G N 4.535 113.278 108.800 -0.094 0.000 2.342 157 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.267 157 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.267 157 G C 0.628 175.496 174.900 -0.054 0.000 0.922 157 G CA 0.346 45.408 45.100 -0.063 0.000 1.342 157 G HN 0.870 nan 8.290 nan 0.000 0.430 158 D N -0.692 119.683 120.400 -0.041 0.000 2.824 158 D HA -0.256 4.384 4.640 -0.001 0.000 0.192 158 D C 1.714 177.995 176.300 -0.032 0.000 1.117 158 D CA 2.210 56.192 54.000 -0.029 0.000 1.001 158 D CB -0.120 40.666 40.800 -0.022 0.000 1.055 158 D HN 0.781 nan 8.370 nan 0.000 0.390 159 R N -1.122 119.352 120.500 -0.044 0.000 2.509 159 R HA 0.351 4.690 4.340 -0.001 0.000 0.297 159 R C -0.118 176.151 176.300 -0.052 0.000 0.951 159 R CA -0.068 56.007 56.100 -0.041 0.000 1.103 159 R CB 1.004 31.281 30.300 -0.038 0.000 1.283 159 R HN 0.033 nan 8.270 nan 0.000 0.534 160 L N 1.369 122.549 121.223 -0.072 0.000 2.356 160 L HA 0.435 4.775 4.340 -0.001 0.000 0.277 160 L C -0.798 176.022 176.870 -0.083 0.000 0.996 160 L CA -0.580 54.205 54.840 -0.091 0.000 0.822 160 L CB 2.092 44.063 42.059 -0.146 0.000 1.256 160 L HN -0.080 nan 8.230 nan 0.000 0.413 161 Q N 4.204 123.968 119.800 -0.059 0.000 2.353 161 Q HA 0.686 5.025 4.340 -0.001 0.000 0.268 161 Q C -1.266 174.715 176.000 -0.032 0.000 1.045 161 Q CA -0.621 55.159 55.803 -0.037 0.000 0.811 161 Q CB 3.285 32.017 28.738 -0.009 0.000 1.305 161 Q HN 0.493 nan 8.270 nan 0.000 0.447 162 I N 2.473 123.030 120.570 -0.022 0.000 2.509 162 I HA 0.408 4.577 4.170 -0.001 0.000 0.293 162 I C -1.168 174.965 176.117 0.026 0.000 1.020 162 I CA -1.006 60.291 61.300 -0.004 0.000 1.088 162 I CB 1.725 39.719 38.000 -0.010 0.000 1.267 162 I HN 0.383 nan 8.210 nan 0.000 0.430 163 L N 7.695 128.940 121.223 0.038 0.000 2.341 163 L HA 0.685 5.024 4.340 -0.001 0.000 0.278 163 L C -1.290 175.618 176.870 0.064 0.000 1.005 163 L CA -0.141 54.735 54.840 0.060 0.000 0.818 163 L CB 1.461 43.559 42.059 0.064 0.000 1.259 163 L HN 0.420 nan 8.230 nan 0.000 0.418 164 I N 3.971 124.588 120.570 0.078 0.000 2.382 164 I HA 0.512 4.682 4.170 -0.001 0.000 0.286 164 I C -0.284 175.891 176.117 0.096 0.000 1.002 164 I CA 0.232 61.580 61.300 0.080 0.000 1.135 164 I CB 1.851 39.897 38.000 0.078 0.000 1.288 164 I HN 0.587 nan 8.210 nan 0.000 0.448 165 S N 3.011 118.768 115.700 0.095 0.000 2.568 165 S HA 0.790 5.259 4.470 -0.001 0.000 0.302 165 S C -0.211 174.448 174.600 0.098 0.000 1.082 165 S CA -0.800 57.467 58.200 0.112 0.000 1.009 165 S CB 1.902 65.175 63.200 0.122 0.000 1.069 165 S HN 0.678 nan 8.310 nan 0.000 0.500 166 T N -0.004 114.610 114.554 0.101 0.000 2.856 166 T HA 0.517 4.867 4.350 -0.001 0.000 0.283 166 T C -0.905 173.840 174.700 0.074 0.000 1.008 166 T CA -1.061 61.083 62.100 0.073 0.000 0.997 166 T CB 0.755 69.665 68.868 0.069 0.000 0.992 166 T HN 0.388 nan 8.240 nan 0.000 0.454 167 N N 1.714 120.442 118.700 0.047 0.000 2.955 167 N HA 0.414 5.153 4.740 -0.001 0.000 0.242 167 N C 0.795 176.318 175.510 0.022 0.000 1.123 167 N CA -0.028 53.054 53.050 0.055 0.000 0.949 167 N CB 0.681 39.194 38.487 0.044 0.000 1.214 167 N HN 1.272 nan 8.380 nan 0.000 0.504 168 G N 1.400 110.213 108.800 0.022 0.000 2.368 168 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.290 168 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.290 168 G C -0.514 174.364 174.900 -0.036 0.000 1.098 168 G CA -0.148 44.949 45.100 -0.005 0.000 1.073 168 G HN 0.445 nan 8.290 nan 0.000 0.511 169 L N -0.528 120.677 121.223 -0.030 0.000 2.469 169 L HA 0.675 5.014 4.340 -0.001 0.000 0.256 169 L C 0.775 177.693 176.870 0.080 0.000 1.006 169 L CA -0.943 53.866 54.840 -0.052 0.000 0.832 169 L CB 2.037 43.998 42.059 -0.162 0.000 1.421 169 L HN 0.353 nan 8.230 nan 0.000 0.410 170 S N 1.732 117.564 115.700 0.221 0.000 2.573 170 S HA 0.195 4.664 4.470 -0.001 0.000 0.277 170 S C -1.431 173.300 174.600 0.219 0.000 1.346 170 S CA -0.820 57.505 58.200 0.209 0.000 1.034 170 S CB 0.793 64.135 63.200 0.237 0.000 0.879 170 S HN 0.504 nan 8.310 nan 0.000 0.528 171 P HA -0.134 nan 4.420 nan 0.000 0.219 171 P C 1.431 178.764 177.300 0.054 0.000 1.146 171 P CA 0.764 63.905 63.100 0.067 0.000 0.808 171 P CB 0.013 31.725 31.700 0.021 0.000 0.779 172 R N 0.312 120.812 120.500 0.001 0.000 2.133 172 R HA -0.189 4.151 4.340 -0.001 0.000 0.245 172 R C 2.158 178.337 176.300 -0.202 0.000 1.137 172 R CA 1.868 57.884 56.100 -0.141 0.000 0.947 172 R CB -1.871 28.269 30.300 -0.268 0.000 0.865 172 R HN 0.151 nan 8.270 nan 0.000 0.437 173 F N -0.859 119.093 119.950 0.004 0.000 2.216 173 F HA -0.021 4.506 4.527 -0.001 0.000 0.300 173 F C 2.414 178.223 175.800 0.015 0.000 1.085 173 F CA 1.470 59.475 58.000 0.009 0.000 1.326 173 F CB -0.785 38.219 39.000 0.008 0.000 1.027 173 F HN 0.277 nan 8.300 nan 0.000 0.497 174 G N -0.492 108.410 108.800 0.170 0.000 2.402 174 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 174 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 174 G C 1.887 176.828 174.900 0.068 0.000 1.162 174 G CA 0.725 45.893 45.100 0.113 0.000 0.777 174 G HN 0.433 nan 8.290 nan 0.000 0.539 175 A N 0.526 123.366 122.820 0.033 0.000 1.930 175 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 175 A C 2.416 180.000 177.584 0.001 0.000 1.175 175 A CA 1.138 53.180 52.037 0.009 0.000 0.627 175 A CB -0.354 18.636 19.000 -0.018 0.000 0.815 175 A HN 0.350 nan 8.150 nan 0.000 0.443 176 L N -0.757 120.456 121.223 -0.016 0.000 2.093 176 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 176 L C 2.456 179.344 176.870 0.030 0.000 1.085 176 L CA 0.819 55.651 54.840 -0.013 0.000 0.755 176 L CB -0.475 41.557 42.059 -0.045 0.000 0.904 176 L HN 0.229 nan 8.230 nan 0.000 0.435 177 V N -0.104 119.846 119.914 0.060 0.000 2.427 177 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 177 V C 2.699 178.829 176.094 0.061 0.000 1.051 177 V CA 1.640 63.982 62.300 0.069 0.000 1.048 177 V CB -0.601 31.275 31.823 0.088 0.000 0.666 177 V HN 0.460 nan 8.190 nan 0.000 0.456 178 R N 0.285 120.818 120.500 0.055 0.000 2.073 178 R HA -0.197 4.142 4.340 -0.001 0.000 0.234 178 R C 1.981 178.310 176.300 0.048 0.000 1.134 178 R CA 2.240 58.371 56.100 0.052 0.000 0.952 178 R CB -0.423 29.902 30.300 0.043 0.000 0.850 178 R HN 0.483 nan 8.270 nan 0.000 0.433 179 D N 0.350 120.769 120.400 0.033 0.000 2.117 179 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 179 D C 1.805 178.125 176.300 0.033 0.000 0.987 179 D CA 1.157 55.172 54.000 0.026 0.000 0.829 179 D CB -0.280 40.525 40.800 0.009 0.000 0.961 179 D HN 0.268 nan 8.370 nan 0.000 0.460 180 E N 0.642 120.862 120.200 0.034 0.000 2.058 180 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 180 E C 2.175 178.804 176.600 0.047 0.000 0.997 180 E CA 0.738 57.157 56.400 0.032 0.000 0.801 180 E CB -0.328 29.392 29.700 0.033 0.000 0.746 180 E HN 0.309 nan 8.360 nan 0.000 0.450 181 I N -0.078 120.539 120.570 0.079 0.000 2.252 181 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 181 I C 2.652 178.891 176.117 0.203 0.000 1.102 181 I CA 1.305 62.692 61.300 0.144 0.000 1.385 181 I CB -0.286 37.813 38.000 0.166 0.000 1.064 181 I HN 0.078 nan 8.210 nan 0.000 0.414 182 R N 1.241 121.824 120.500 0.138 0.000 2.096 182 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 182 R C 2.066 178.431 176.300 0.108 0.000 1.127 182 R CA 1.800 57.980 56.100 0.133 0.000 0.968 182 R CB -0.153 30.189 30.300 0.071 0.000 0.861 182 R HN 0.314 nan 8.270 nan 0.000 0.440 183 N N 1.002 119.737 118.700 0.058 0.000 2.120 183 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 183 N C 1.651 177.157 175.510 -0.006 0.000 1.024 183 N CA 1.258 54.322 53.050 0.023 0.000 0.852 183 N CB -0.487 38.004 38.487 0.006 0.000 1.003 183 N HN 0.186 nan 8.380 nan 0.000 0.424 184 L N 0.141 121.341 121.223 -0.039 0.000 1.990 184 L HA -0.115 4.225 4.340 -0.001 0.000 0.213 184 L C 1.766 178.461 176.870 -0.292 0.000 1.072 184 L CA 1.716 56.444 54.840 -0.185 0.000 0.755 184 L CB -0.835 41.062 42.059 -0.271 0.000 0.889 184 L HN 0.037 nan 8.230 nan 0.000 0.432 185 F N -0.721 119.220 119.950 -0.014 0.000 2.325 185 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 185 F C 2.344 178.131 175.800 -0.021 0.000 1.090 185 F CA 1.385 59.373 58.000 -0.020 0.000 1.392 185 F CB -1.005 37.983 39.000 -0.020 0.000 1.053 185 F HN 0.049 nan 8.300 nan 0.000 0.521 186 T N -0.537 114.085 114.554 0.113 0.000 2.708 186 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 186 T C 1.125 175.835 174.700 0.017 0.000 1.037 186 T CA 0.865 62.999 62.100 0.058 0.000 1.146 186 T CB -0.311 68.582 68.868 0.040 0.000 0.865 186 T HN 0.215 nan 8.240 nan 0.000 0.435 190 D N 0.190 120.570 120.400 -0.033 0.000 2.531 190 D HA 0.141 4.781 4.640 -0.001 0.000 0.239 190 D C 1.421 177.634 176.300 -0.146 0.000 1.144 190 D CA 0.272 54.227 54.000 -0.076 0.000 0.869 190 D CB 0.777 41.522 40.800 -0.092 0.000 1.160 190 D HN 0.271 nan 8.370 nan 0.000 0.484 191 L N 2.983 124.126 121.223 -0.133 0.000 2.556 191 L HA 0.247 4.586 4.340 -0.001 0.000 0.226 191 L C 1.255 177.972 176.870 -0.255 0.000 1.089 191 L CA 0.195 54.941 54.840 -0.157 0.000 0.864 191 L CB -0.196 41.851 42.059 -0.020 0.000 1.067 191 L HN 0.600 nan 8.230 nan 0.000 0.477 192 A N 1.008 123.701 122.820 -0.211 0.000 2.466 192 A HA -0.203 4.117 4.320 -0.001 0.000 0.295 192 A C 1.270 178.829 177.584 -0.042 0.000 1.465 192 A CA 0.362 52.312 52.037 -0.145 0.000 0.744 192 A CB -1.565 17.298 19.000 -0.228 0.000 1.098 192 A HN 0.255 nan 8.150 nan 0.000 0.402 193 L N -0.036 121.169 121.223 -0.030 0.000 2.083 193 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 193 L C 2.389 179.261 176.870 0.003 0.000 1.083 193 L CA 2.282 57.119 54.840 -0.005 0.000 0.752 193 L CB -1.455 40.593 42.059 -0.019 0.000 0.899 193 L HN 0.809 nan 8.230 nan 0.000 0.433 194 E N 0.168 120.366 120.200 -0.004 0.000 2.055 194 E HA -0.275 4.074 4.350 -0.001 0.000 0.209 194 E C 1.694 178.301 176.600 0.012 0.000 1.036 194 E CA 1.958 58.358 56.400 0.000 0.000 0.849 194 E CB 0.043 29.742 29.700 -0.002 0.000 0.767 194 E HN 0.514 nan 8.360 nan 0.000 0.461 195 D N -0.259 120.158 120.400 0.028 0.000 2.144 195 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 195 D C 1.752 178.081 176.300 0.049 0.000 0.978 195 D CA 1.115 55.141 54.000 0.045 0.000 0.833 195 D CB -0.320 40.530 40.800 0.082 0.000 0.961 195 D HN 0.206 nan 8.370 nan 0.000 0.470 196 A N 0.786 123.647 122.820 0.069 0.000 1.902 196 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 196 A C 2.539 180.130 177.584 0.010 0.000 1.181 196 A CA 1.120 53.188 52.037 0.051 0.000 0.623 196 A CB -0.792 18.250 19.000 0.070 0.000 0.818 196 A HN 0.132 nan 8.150 nan 0.000 0.443 197 V N -0.264 119.654 119.914 0.007 0.000 2.255 197 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 197 V C 2.601 178.689 176.094 -0.010 0.000 1.051 197 V CA 2.178 64.475 62.300 -0.006 0.000 1.018 197 V CB -0.909 30.910 31.823 -0.008 0.000 0.641 197 V HN 0.389 nan 8.190 nan 0.000 0.445 198 V N -0.178 119.732 119.914 -0.005 0.000 2.219 198 V HA -0.373 3.746 4.120 -0.001 0.000 0.248 198 V C 2.410 178.494 176.094 -0.016 0.000 1.053 198 V CA 2.569 64.863 62.300 -0.009 0.000 1.009 198 V CB -0.837 30.984 31.823 -0.003 0.000 0.636 198 V HN 0.533 nan 8.190 nan 0.000 0.445 199 K N -0.352 120.037 120.400 -0.019 0.000 2.113 199 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 199 K C 2.063 178.637 176.600 -0.042 0.000 1.047 199 K CA 1.440 57.707 56.287 -0.034 0.000 0.928 199 K CB -0.356 32.113 32.500 -0.053 0.000 0.716 199 K HN 0.389 nan 8.250 nan 0.000 0.446 200 L N -0.066 121.134 121.223 -0.040 0.000 2.141 200 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 200 L C 2.501 179.350 176.870 -0.035 0.000 1.094 200 L CA 1.185 56.001 54.840 -0.040 0.000 0.763 200 L CB -0.937 41.101 42.059 -0.035 0.000 0.908 200 L HN 0.364 nan 8.230 nan 0.000 0.437 201 G N 0.965 109.747 108.800 -0.030 0.000 2.511 201 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.216 201 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.216 201 G C 1.372 176.251 174.900 -0.035 0.000 1.218 201 G CA 0.886 45.967 45.100 -0.031 0.000 0.788 201 G HN 0.589 nan 8.290 nan 0.000 0.560 202 E N 0.357 120.538 120.200 -0.031 0.000 2.204 202 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 202 E C 2.429 179.005 176.600 -0.041 0.000 0.990 202 E CA 0.896 57.277 56.400 -0.032 0.000 0.821 202 E CB -0.352 29.335 29.700 -0.022 0.000 0.750 202 E HN 0.372 nan 8.360 nan 0.000 0.477 203 L N 1.732 122.932 121.223 -0.039 0.000 1.970 203 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 203 L C 2.595 179.415 176.870 -0.083 0.000 1.071 203 L CA 1.887 56.704 54.840 -0.039 0.000 0.751 203 L CB -0.446 41.608 42.059 -0.009 0.000 0.889 203 L HN -0.036 nan 8.230 nan 0.000 0.432 204 R N -0.774 119.680 120.500 -0.075 0.000 2.115 204 R HA -0.238 4.101 4.340 -0.001 0.000 0.239 204 R C 2.341 178.569 176.300 -0.120 0.000 1.133 204 R CA 2.257 58.297 56.100 -0.100 0.000 0.935 204 R CB -0.560 29.700 30.300 -0.067 0.000 0.853 204 R HN 0.386 nan 8.270 nan 0.000 0.433 205 R N -0.341 120.108 120.500 -0.085 0.000 2.103 205 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 205 R C 2.529 178.770 176.300 -0.099 0.000 1.132 205 R CA 1.651 57.705 56.100 -0.077 0.000 0.925 205 R CB -1.065 29.205 30.300 -0.050 0.000 0.842 205 R HN 0.430 nan 8.270 nan 0.000 0.430 206 G N 1.413 110.158 108.800 -0.091 0.000 2.606 206 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.221 206 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.221 206 G C 1.415 176.217 174.900 -0.165 0.000 1.152 206 G CA 1.604 46.647 45.100 -0.094 0.000 0.765 206 G HN 0.287 nan 8.290 nan 0.000 0.595 207 I N -0.351 120.033 120.570 -0.309 0.000 2.493 207 I HA -0.037 4.132 4.170 -0.001 0.000 0.254 207 I C 2.831 178.708 176.117 -0.400 0.000 1.160 207 I CA 0.869 61.808 61.300 -0.602 0.000 1.445 207 I CB -0.193 37.269 38.000 -0.896 0.000 1.086 207 I HN 0.080 nan 8.210 nan 0.000 0.433 208 R N 0.954 121.311 120.500 -0.240 0.000 2.073 208 R HA -0.010 4.330 4.340 -0.001 0.000 0.229 208 R C 2.311 178.554 176.300 -0.095 0.000 1.120 208 R CA 0.967 56.977 56.100 -0.150 0.000 0.967 208 R CB -0.035 30.202 30.300 -0.105 0.000 0.862 208 R HN 0.251 nan 8.270 nan 0.000 0.436 209 L N 0.366 121.543 121.223 -0.076 0.000 2.042 209 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 209 L C 1.965 178.834 176.870 -0.002 0.000 1.076 209 L CA 1.442 56.263 54.840 -0.031 0.000 0.749 209 L CB -0.395 41.652 42.059 -0.021 0.000 0.893 209 L HN 0.319 nan 8.230 nan 0.000 0.432 210 L N -1.138 120.084 121.223 -0.001 0.000 2.509 210 L HA 0.031 4.370 4.340 -0.001 0.000 0.222 210 L C 2.620 179.506 176.870 0.028 0.000 1.123 210 L CA 0.196 55.088 54.840 0.087 0.000 0.856 210 L CB -0.557 41.620 42.059 0.196 0.000 0.985 210 L HN 0.159 nan 8.230 nan 0.000 0.456 211 A N 0.914 123.672 122.820 -0.104 0.000 1.879 211 A HA -0.244 4.075 4.320 -0.001 0.000 0.234 211 A C -0.851 176.583 177.584 -0.250 0.000 1.742 211 A CA 1.752 53.660 52.037 -0.215 0.000 0.775 211 A CB -2.001 16.936 19.000 -0.106 0.000 0.849 211 A HN 0.373 nan 8.150 nan 0.000 0.487 212 P HA -0.132 nan 4.420 nan 0.000 0.014 212 P C -0.153 177.273 177.300 0.211 0.000 0.521 212 P CA 1.118 64.381 63.100 0.270 0.000 1.035 212 P CB -1.107 30.886 31.700 0.489 0.000 1.909 213 D N 0.946 121.406 120.400 0.099 0.000 1.360 213 D HA -0.162 4.478 4.640 -0.001 0.000 0.240 213 D C 0.337 176.678 176.300 0.069 0.000 1.245 213 D CA 1.031 55.065 54.000 0.057 0.000 1.077 213 D CB -0.104 40.722 40.800 0.044 0.000 2.249 213 D HN 0.300 nan 8.370 nan 0.000 0.623 214 D N 1.395 121.826 120.400 0.052 0.000 2.479 214 D HA 0.012 4.652 4.640 -0.001 0.000 0.257 214 D C 0.972 177.310 176.300 0.064 0.000 1.230 214 D CA 0.877 54.908 54.000 0.051 0.000 0.912 214 D CB 0.819 41.641 40.800 0.037 0.000 1.130 214 D HN 0.376 nan 8.370 nan 0.000 0.515 215 K N 1.073 121.517 120.400 0.074 0.000 3.006 215 K HA -0.119 4.201 4.320 -0.001 0.000 0.360 215 K C 0.182 176.840 176.600 0.097 0.000 0.612 215 K CA 0.509 56.841 56.287 0.075 0.000 1.511 215 K CB -0.623 31.913 32.500 0.060 0.000 0.977 215 K HN 0.283 nan 8.250 nan 0.000 0.599 216 D N 0.859 121.340 120.400 0.135 0.000 2.262 216 D HA 0.047 4.686 4.640 -0.001 0.000 0.212 216 D C 0.610 177.046 176.300 0.227 0.000 0.964 216 D CA 0.091 54.193 54.000 0.170 0.000 0.875 216 D CB 0.181 41.100 40.800 0.198 0.000 0.996 216 D HN -0.037 nan 8.370 nan 0.000 0.497 217 V N 1.605 121.634 119.914 0.192 0.000 2.624 217 V HA -0.086 4.034 4.120 -0.001 0.000 0.240 217 V C 1.257 177.417 176.094 0.111 0.000 1.041 217 V CA 1.264 63.648 62.300 0.141 0.000 1.237 217 V CB -0.979 30.893 31.823 0.082 0.000 1.155 217 V HN 0.327 nan 8.190 nan 0.000 0.479 218 K N 2.632 123.119 120.400 0.145 0.000 2.026 218 K HA -0.057 4.262 4.320 -0.001 0.000 0.125 218 K C 1.314 178.032 176.600 0.198 0.000 2.119 218 K CA -0.014 56.353 56.287 0.134 0.000 1.133 218 K CB -0.252 32.325 32.500 0.128 0.000 2.262 218 K HN 0.358 nan 8.250 nan 0.000 0.449 219 Y N 2.922 123.308 120.300 0.142 0.000 2.200 219 Y HA 0.104 4.653 4.550 -0.001 0.000 0.290 219 Y C 0.989 177.048 175.900 0.265 0.000 1.137 219 Y CA 1.373 59.605 58.100 0.220 0.000 1.163 219 Y CB -0.013 38.595 38.460 0.247 0.000 0.988 219 Y HN -0.033 nan 8.280 nan 0.000 0.518 223 W N 2.851 124.079 121.300 -0.120 0.000 2.408 223 W HA 0.151 4.811 4.660 -0.001 0.000 0.311 223 W C 2.462 179.006 176.519 0.042 0.000 1.190 223 W CA 2.421 59.736 57.345 -0.049 0.000 1.321 223 W CB -0.082 29.185 29.460 -0.320 0.000 1.143 223 W HN 0.007 nan 8.180 nan 0.000 0.501 224 A N 0.507 123.483 122.820 0.260 0.000 1.972 224 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 224 A C 2.098 179.642 177.584 -0.067 0.000 1.169 224 A CA 1.720 53.826 52.037 0.115 0.000 0.635 224 A CB -0.782 18.261 19.000 0.073 0.000 0.810 224 A HN 0.368 nan 8.150 nan 0.000 0.446 225 R N -0.589 119.870 120.500 -0.067 0.000 2.062 225 R HA -0.049 4.290 4.340 -0.001 0.000 0.229 225 R C 2.425 178.613 176.300 -0.188 0.000 1.128 225 R CA 1.470 57.514 56.100 -0.093 0.000 0.960 225 R CB -0.305 29.969 30.300 -0.044 0.000 0.855 225 R HN 0.538 nan 8.270 nan 0.000 0.432 226 R N -0.078 120.266 120.500 -0.260 0.000 2.092 226 R HA -0.132 4.208 4.340 -0.001 0.000 0.231 226 R C 2.513 178.315 176.300 -0.831 0.000 1.119 226 R CA 1.656 57.496 56.100 -0.434 0.000 0.970 226 R CB -0.594 29.515 30.300 -0.318 0.000 0.864 226 R HN 0.345 nan 8.270 nan 0.000 0.440 227 C N 0.344 119.015 119.300 -1.047 0.000 2.453 227 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 227 C C 2.865 177.668 174.990 -0.312 0.000 1.262 227 C CA 1.766 60.166 59.018 -1.029 0.000 1.718 227 C CB -1.013 26.181 27.740 -0.910 0.000 2.031 227 C HN 0.757 nan 8.230 nan 0.000 0.480 228 T N -1.576 112.861 114.554 -0.196 0.000 2.904 228 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 228 T C 1.291 175.977 174.700 -0.023 0.000 1.059 228 T CA 1.813 63.892 62.100 -0.035 0.000 1.137 228 T CB -0.554 68.282 68.868 -0.054 0.000 0.879 228 T HN 0.488 nan 8.240 nan 0.000 0.467 229 D N 1.555 121.884 120.400 -0.118 0.000 2.117 229 D HA 0.030 4.670 4.640 -0.001 0.000 0.197 229 D C 2.069 178.303 176.300 -0.109 0.000 0.987 229 D CA 0.742 54.683 54.000 -0.099 0.000 0.829 229 D CB -0.371 40.354 40.800 -0.125 0.000 0.961 229 D HN 0.366 nan 8.370 nan 0.000 0.460 230 L N -0.586 120.509 121.223 -0.214 0.000 2.141 230 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 230 L C 2.147 178.885 176.870 -0.221 0.000 1.094 230 L CA 0.658 55.338 54.840 -0.267 0.000 0.763 230 L CB -0.242 41.551 42.059 -0.443 0.000 0.908 230 L HN -0.033 nan 8.230 nan 0.000 0.437 231 F N -0.149 119.735 119.950 -0.109 0.000 2.234 231 F HA 0.164 4.690 4.527 -0.001 0.000 0.296 231 F C 1.743 177.597 175.800 0.091 0.000 1.089 231 F CA 0.772 58.781 58.000 0.015 0.000 1.343 231 F CB -0.647 38.358 39.000 0.009 0.000 1.040 231 F HN 0.139 nan 8.300 nan 0.000 0.498 232 G N 0.591 109.499 108.800 0.180 0.000 2.829 232 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.628 232 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.628 232 G C 0.397 175.358 174.900 0.102 0.000 1.412 232 G CA -0.196 44.965 45.100 0.103 0.000 0.864 232 G HN 0.251 nan 8.290 nan 0.000 0.544 233 I N 0.203 120.816 120.570 0.071 0.000 2.493 233 I HA -0.056 4.113 4.170 -0.001 0.000 0.254 233 I C 2.600 178.754 176.117 0.061 0.000 1.160 233 I CA 2.610 63.961 61.300 0.084 0.000 1.445 233 I CB -0.175 37.905 38.000 0.134 0.000 1.086 233 I HN 0.705 nan 8.210 nan 0.000 0.433 234 Q N -0.636 119.137 119.800 -0.044 0.000 2.119 234 Q HA -0.201 4.138 4.340 -0.001 0.000 0.201 234 Q C 1.316 177.188 176.000 -0.213 0.000 0.972 234 Q CA 1.439 57.114 55.803 -0.212 0.000 0.847 234 Q CB 0.032 28.494 28.738 -0.459 0.000 0.903 234 Q HN 0.613 nan 8.270 nan 0.000 0.433 235 H N -2.332 116.873 119.070 0.224 0.000 2.827 235 H HA 0.135 4.691 4.556 -0.001 0.000 0.269 235 H C 1.927 177.295 175.328 0.065 0.000 1.031 235 H CA -0.083 56.077 56.048 0.186 0.000 1.202 235 H CB 0.096 30.015 29.762 0.261 0.000 1.511 235 H HN 0.298 nan 8.280 nan 0.000 0.517 236 C N 1.856 121.255 119.300 0.165 0.000 2.403 236 C HA -0.165 4.295 4.460 -0.001 0.000 0.279 236 C C 2.906 177.870 174.990 -0.043 0.000 1.269 236 C CA 1.551 60.568 59.018 -0.002 0.000 1.774 236 C CB -1.053 26.701 27.740 0.022 0.000 1.993 236 C HN 0.725 nan 8.230 nan 0.000 0.496 237 H N 0.091 119.159 119.070 -0.004 0.000 2.489 237 H HA -0.050 4.506 4.556 -0.001 0.000 0.293 237 H C 1.195 176.524 175.328 0.002 0.000 1.066 237 H CA 1.725 57.770 56.048 -0.005 0.000 1.305 237 H CB -0.512 29.258 29.762 0.012 0.000 1.386 237 H HN 0.433 nan 8.280 nan 0.000 0.551 238 N N 0.932 119.198 118.700 -0.723 0.000 2.273 238 N HA 0.133 4.872 4.740 -0.001 0.000 0.231 238 N C 0.181 175.548 175.510 -0.239 0.000 1.134 238 N CA -0.350 52.403 53.050 -0.495 0.000 0.856 238 N CB -0.065 38.091 38.487 -0.552 0.000 1.068 238 N HN 0.518 nan 8.380 nan 0.000 0.510 239 I N -2.670 117.726 120.570 -0.290 0.000 2.519 239 I HA 0.310 4.479 4.170 -0.001 0.000 0.287 239 I C -0.074 175.961 176.117 -0.136 0.000 1.047 239 I CA -0.570 60.523 61.300 -0.344 0.000 1.381 239 I CB 0.855 38.465 38.000 -0.650 0.000 1.417 239 I HN -0.114 nan 8.210 nan 0.000 0.540 240 D N 5.519 125.901 120.400 -0.030 0.000 2.441 240 D HA 0.167 4.806 4.640 -0.001 0.000 0.221 240 D C 0.999 177.334 176.300 0.057 0.000 1.156 240 D CA -0.368 53.649 54.000 0.027 0.000 0.896 240 D CB 1.585 42.421 40.800 0.060 0.000 1.028 240 D HN 0.520 nan 8.370 nan 0.000 0.509 241 V N 4.962 124.888 119.914 0.020 0.000 2.324 241 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 241 V C 2.588 178.733 176.094 0.084 0.000 1.060 241 V CA 1.613 63.936 62.300 0.038 0.000 1.042 241 V CB -0.455 31.371 31.823 0.006 0.000 0.650 241 V HN 0.584 nan 8.190 nan 0.000 0.450 242 K N 0.081 120.525 120.400 0.073 0.000 2.057 242 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 242 K C 2.402 179.084 176.600 0.136 0.000 1.049 242 K CA 1.501 57.838 56.287 0.084 0.000 0.931 242 K CB -0.107 32.427 32.500 0.057 0.000 0.714 242 K HN 0.407 nan 8.250 nan 0.000 0.440 243 R N 0.323 120.923 120.500 0.166 0.000 2.092 243 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 243 R C 2.452 179.033 176.300 0.468 0.000 1.119 243 R CA 1.086 57.337 56.100 0.251 0.000 0.970 243 R CB -0.264 30.130 30.300 0.157 0.000 0.864 243 R HN 0.213 nan 8.270 nan 0.000 0.440 244 L N 0.559 122.048 121.223 0.443 0.000 2.109 244 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 244 L C 2.320 179.410 176.870 0.367 0.000 1.086 244 L CA 0.950 56.068 54.840 0.462 0.000 0.760 244 L CB -0.325 41.975 42.059 0.401 0.000 0.910 244 L HN 0.183 nan 8.230 nan 0.000 0.437 245 L N -0.499 120.858 121.223 0.223 0.000 2.083 245 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 245 L C 2.111 179.085 176.870 0.173 0.000 1.083 245 L CA 1.060 55.982 54.840 0.137 0.000 0.752 245 L CB -0.582 41.525 42.059 0.081 0.000 0.899 245 L HN 0.280 nan 8.230 nan 0.000 0.433 246 D N -0.119 120.395 120.400 0.189 0.000 2.178 246 D HA -0.148 4.491 4.640 -0.001 0.000 0.202 246 D C 2.042 178.456 176.300 0.190 0.000 0.974 246 D CA 0.909 55.008 54.000 0.166 0.000 0.841 246 D CB -0.008 40.885 40.800 0.155 0.000 0.953 246 D HN 0.156 nan 8.370 nan 0.000 0.478 247 L N -0.164 121.235 121.223 0.293 0.000 2.109 247 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 247 L C 1.966 178.953 176.870 0.196 0.000 1.086 247 L CA 1.197 56.211 54.840 0.289 0.000 0.760 247 L CB -0.542 41.716 42.059 0.332 0.000 0.910 247 L HN -0.058 nan 8.230 nan 0.000 0.437 248 F N 0.721 120.621 119.950 -0.084 0.000 2.084 248 F HA -0.191 4.335 4.527 -0.001 0.000 0.296 248 F C 2.536 178.214 175.800 -0.204 0.000 1.111 248 F CA 2.205 59.863 58.000 -0.570 0.000 1.224 248 F CB -0.509 37.764 39.000 -1.213 0.000 0.991 248 F HN 0.119 nan 8.300 nan 0.000 0.471 249 K N 0.565 120.842 120.400 -0.205 0.000 2.052 249 K HA -0.185 4.134 4.320 -0.001 0.000 0.215 249 K C 0.859 177.357 176.600 -0.171 0.000 1.053 249 K CA 1.748 57.948 56.287 -0.143 0.000 0.934 249 K CB -0.672 31.847 32.500 0.033 0.000 0.717 249 K HN 0.195 nan 8.250 nan 0.000 0.450 253 Q N 1.820 121.177 119.800 -0.738 0.000 2.552 253 Q HA 0.083 4.422 4.340 -0.001 0.000 0.191 253 Q C 0.160 175.950 176.000 -0.349 0.000 1.171 253 Q CA 0.444 55.869 55.803 -0.630 0.000 1.183 253 Q CB -0.216 28.271 28.738 -0.418 0.000 2.088 253 Q HN 0.386 nan 8.270 nan 0.000 0.621 254 E N 0.517 120.571 120.200 -0.242 0.000 1.868 254 E HA -0.348 4.002 4.350 -0.001 0.000 0.194 254 E C -0.021 176.501 176.600 -0.131 0.000 1.368 254 E CA 1.181 57.486 56.400 -0.157 0.000 0.652 254 E CB -0.966 28.668 29.700 -0.111 0.000 1.052 254 E HN 0.539 nan 8.360 nan 0.000 0.307 255 Q N -0.873 118.838 119.800 -0.149 0.000 1.518 255 Q HA 0.038 4.378 4.340 -0.001 0.000 0.149 255 Q C -0.740 175.185 176.000 -0.125 0.000 0.714 255 Q CA -0.234 55.504 55.803 -0.108 0.000 0.699 255 Q CB 0.501 29.194 28.738 -0.075 0.000 1.172 255 Q HN 0.346 nan 8.270 nan 0.000 0.352 256 N N 0.579 119.165 118.700 -0.190 0.000 2.663 256 N HA -0.161 4.578 4.740 -0.001 0.000 0.263 256 N C -0.696 174.674 175.510 -0.234 0.000 1.109 256 N CA 0.916 53.841 53.050 -0.208 0.000 0.701 256 N CB -1.421 36.983 38.487 -0.139 0.000 0.879 256 N HN 0.486 nan 8.380 nan 0.000 0.550 257 C N 0.035 119.105 119.300 -0.383 0.000 3.409 257 C HA -0.195 4.264 4.460 -0.001 0.000 0.273 257 C C 1.446 176.338 174.990 -0.162 0.000 1.375 257 C CA 1.006 59.615 59.018 -0.681 0.000 2.175 257 C CB -2.388 24.735 27.740 -1.029 0.000 1.410 257 C HN 0.699 nan 8.230 nan 0.000 0.550 258 S N -0.518 115.195 115.700 0.022 0.000 2.579 258 S HA 0.455 4.925 4.470 -0.001 0.000 0.275 258 S C 0.426 175.202 174.600 0.293 0.000 1.345 258 S CA -0.228 58.034 58.200 0.103 0.000 1.031 258 S CB 0.596 63.818 63.200 0.036 0.000 0.892 258 S HN 0.612 nan 8.310 nan 0.000 0.529 259 L N 2.709 124.058 121.223 0.211 0.000 3.135 259 L HA 0.393 4.732 4.340 -0.001 0.000 0.279 259 L C 0.386 177.338 176.870 0.137 0.000 1.200 259 L CA 0.581 55.569 54.840 0.246 0.000 1.016 259 L CB 0.074 42.329 42.059 0.327 0.000 1.391 259 L HN 0.726 nan 8.230 nan 0.000 0.588 260 Q N 0.513 120.344 119.800 0.051 0.000 2.835 260 Q HA 0.224 4.563 4.340 -0.001 0.000 0.235 260 Q C -0.491 175.520 176.000 0.020 0.000 1.313 260 Q CA -0.360 55.487 55.803 0.073 0.000 1.053 260 Q CB 0.036 28.804 28.738 0.050 0.000 1.443 260 Q HN 0.173 nan 8.270 nan 0.000 0.576 261 F N 1.948 121.883 119.950 -0.024 0.000 2.587 261 F HA 0.032 4.558 4.527 -0.001 0.000 0.327 261 F C -1.251 174.520 175.800 -0.048 0.000 1.232 261 F CA -1.269 56.693 58.000 -0.063 0.000 1.353 261 F CB -0.314 38.579 39.000 -0.179 0.000 1.156 261 F HN 0.343 nan 8.300 nan 0.000 0.599 262 P HA 0.175 nan 4.420 nan 0.000 0.274 262 P C -2.585 174.742 177.300 0.044 0.000 1.237 262 P CA -1.214 61.935 63.100 0.081 0.000 0.793 262 P CB -0.303 31.453 31.700 0.094 0.000 0.977 263 P HA 0.019 nan 4.420 nan 0.000 0.266 263 P C 1.122 178.385 177.300 -0.062 0.000 1.193 263 P CA 0.065 63.155 63.100 -0.016 0.000 0.770 263 P CB 0.436 32.132 31.700 -0.008 0.000 0.836 264 R N 2.535 122.974 120.500 -0.102 0.000 2.113 264 R HA -0.270 4.069 4.340 -0.001 0.000 0.244 264 R C 1.921 178.124 176.300 -0.161 0.000 1.142 264 R CA 2.224 58.220 56.100 -0.174 0.000 0.953 264 R CB -0.425 29.780 30.300 -0.158 0.000 0.860 264 R HN 0.532 nan 8.270 nan 0.000 0.438 265 E N -0.147 119.994 120.200 -0.098 0.000 2.097 265 E HA -0.283 4.067 4.350 -0.001 0.000 0.196 265 E C 2.132 178.694 176.600 -0.062 0.000 1.000 265 E CA 1.821 58.173 56.400 -0.079 0.000 0.804 265 E CB -0.033 29.640 29.700 -0.046 0.000 0.740 265 E HN 0.263 nan 8.360 nan 0.000 0.454 266 R N -0.292 120.190 120.500 -0.030 0.000 2.075 266 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 266 R C 2.360 178.704 176.300 0.073 0.000 1.126 266 R CA 1.081 57.196 56.100 0.025 0.000 0.963 266 R CB -0.387 29.946 30.300 0.055 0.000 0.858 266 R HN 0.221 nan 8.270 nan 0.000 0.435 267 L N 0.775 122.002 121.223 0.007 0.000 2.043 267 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 267 L C 1.905 178.750 176.870 -0.042 0.000 1.075 267 L CA 1.740 56.574 54.840 -0.010 0.000 0.752 267 L CB -0.375 41.478 42.059 -0.344 0.000 0.891 267 L HN 0.279 nan 8.230 nan 0.000 0.432 268 L N -1.291 119.798 121.223 -0.225 0.000 2.141 268 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 268 L C 2.439 179.292 176.870 -0.028 0.000 1.094 268 L CA 1.325 56.056 54.840 -0.183 0.000 0.763 268 L CB -0.655 41.217 42.059 -0.312 0.000 0.908 268 L HN 0.452 nan 8.230 nan 0.000 0.437 269 S N -1.252 114.443 115.700 -0.008 0.000 2.421 269 S HA -0.054 4.415 4.470 -0.001 0.000 0.224 269 S C 1.638 176.241 174.600 0.006 0.000 1.035 269 S CA 0.226 58.426 58.200 -0.000 0.000 0.953 269 S CB -0.065 63.128 63.200 -0.011 0.000 0.810 269 S HN 0.421 nan 8.310 nan 0.000 0.497 270 E N -0.261 119.952 120.200 0.021 0.000 2.318 270 E HA 0.104 4.454 4.350 -0.001 0.000 0.193 270 E C 0.180 176.583 176.600 -0.328 0.000 0.998 270 E CA 0.516 56.817 56.400 -0.165 0.000 0.859 270 E CB 0.075 29.628 29.700 -0.245 0.000 0.812 270 E HN 0.678 nan 8.360 nan 0.000 0.492 271 Y N -1.056 119.327 120.300 0.139 0.000 2.641 271 Y HA 0.233 4.782 4.550 -0.001 0.000 0.248 271 Y C 0.341 176.375 175.900 0.223 0.000 1.170 271 Y CA -0.719 57.511 58.100 0.217 0.000 1.201 271 Y CB 0.477 39.154 38.460 0.361 0.000 1.232 271 Y HN -0.036 nan 8.280 nan 0.000 0.537 272 C N 0.447 119.905 119.300 0.262 0.000 2.351 272 C HA 0.546 5.005 4.460 -0.001 0.000 0.359 272 C C 1.066 176.092 174.990 0.060 0.000 1.193 272 C CA -0.492 58.623 59.018 0.163 0.000 2.270 272 C CB 0.834 28.653 27.740 0.132 0.000 2.369 272 C HN 0.406 nan 8.230 nan 0.000 0.553 273 S N 0.000 115.707 115.700 0.012 0.000 2.498 273 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 273 S CA 0.000 58.203 58.200 0.004 0.000 1.107 273 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517