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 1zan_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVQPSQTLSL TcTVSGFSLT NNNVNWVRQA TGRGLEWMGG DATA SEQUENCE VWAGGATDYN SALKSRLTIT RDTSKSQVFL KLQSEDTATY YcARDGGYSM DATA SEQUENCE DAWGQGTTVT VSSASTTAPS VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLA SGVHTFPAVL QSGLYTLSSS VTVPASPWAS EAVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.054 176.000 0.090 0.000 1.003 1 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 1 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 2 V N 2.335 122.316 119.914 0.112 0.000 2.521 2 V HA 0.130 4.249 4.120 -0.002 0.000 0.286 2 V C -0.054 176.144 176.094 0.173 0.000 1.034 2 V CA 0.979 63.397 62.300 0.197 0.000 1.045 2 V CB 1.211 33.107 31.823 0.121 0.000 0.974 2 V HN 0.174 nan 8.190 nan 0.000 0.480 3 Q N 4.157 124.085 119.800 0.214 0.000 2.345 3 Q HA 0.672 5.010 4.340 -0.002 0.000 0.275 3 Q C -2.103 173.987 176.000 0.150 0.000 1.063 3 Q CA -0.789 55.101 55.803 0.144 0.000 0.819 3 Q CB 2.229 31.014 28.738 0.078 0.000 1.356 3 Q HN 0.609 nan 8.270 nan 0.000 0.418 4 L N 2.513 123.808 121.223 0.121 0.000 2.386 4 L HA 0.621 4.960 4.340 -0.002 0.000 0.271 4 L C -0.966 175.937 176.870 0.054 0.000 0.993 4 L CA -0.402 54.481 54.840 0.072 0.000 0.819 4 L CB 2.157 44.255 42.059 0.065 0.000 1.294 4 L HN 0.455 nan 8.230 nan 0.000 0.414 5 K N 1.989 122.402 120.400 0.020 0.000 2.541 5 K HA 0.533 4.852 4.320 -0.002 0.000 0.250 5 K C -1.267 175.363 176.600 0.049 0.000 0.950 5 K CA -0.607 55.705 56.287 0.042 0.000 0.805 5 K CB 1.552 34.071 32.500 0.033 0.000 1.166 5 K HN 0.541 nan 8.250 nan 0.000 0.430 6 E N 1.209 121.462 120.200 0.088 0.000 2.313 6 E HA 0.322 4.670 4.350 -0.002 0.000 0.272 6 E C -0.733 175.940 176.600 0.121 0.000 1.038 6 E CA -0.283 56.208 56.400 0.152 0.000 0.863 6 E CB 1.633 31.467 29.700 0.224 0.000 1.060 6 E HN 0.596 nan 8.360 nan 0.000 0.402 7 S N 0.388 116.168 115.700 0.134 0.000 2.638 7 S HA 0.940 5.409 4.470 -0.002 0.000 0.274 7 S C -0.132 174.511 174.600 0.072 0.000 1.157 7 S CA -0.420 57.831 58.200 0.084 0.000 0.826 7 S CB 1.942 65.183 63.200 0.068 0.000 1.139 7 S HN 0.969 nan 8.310 nan 0.000 0.474 8 G N 0.269 109.090 108.800 0.035 0.000 2.339 8 G HA2 0.377 4.335 3.960 -0.002 0.000 0.381 8 G HA3 0.377 4.335 3.960 -0.002 0.000 0.381 8 G C -3.545 171.346 174.900 -0.015 0.000 1.400 8 G CA -0.940 44.164 45.100 0.007 0.000 1.002 8 G HN 0.749 nan 8.290 nan 0.000 0.633 9 P HA 0.322 nan 4.420 nan 0.000 0.261 9 P C 1.039 178.317 177.300 -0.036 0.000 1.203 9 P CA 0.811 63.894 63.100 -0.027 0.000 0.767 9 P CB 0.831 32.513 31.700 -0.031 0.000 0.785 10 G N 2.550 111.339 108.800 -0.019 0.000 3.026 10 G HA2 0.160 4.119 3.960 -0.002 0.000 0.208 10 G HA3 0.160 4.119 3.960 -0.002 0.000 0.208 10 G C -0.154 174.750 174.900 0.006 0.000 1.169 10 G CA 0.242 45.334 45.100 -0.013 0.000 0.788 10 G HN 0.428 nan 8.290 nan 0.000 0.533 11 L N 0.619 121.853 121.223 0.018 0.000 2.441 11 L HA 0.715 5.054 4.340 -0.002 0.000 0.270 11 L C -1.095 175.810 176.870 0.058 0.000 0.973 11 L CA -1.269 53.612 54.840 0.068 0.000 0.842 11 L CB 2.209 44.328 42.059 0.099 0.000 1.239 11 L HN -0.090 nan 8.230 nan 0.000 0.406 12 V N 4.942 124.893 119.914 0.063 0.000 2.760 12 V HA 0.573 4.692 4.120 -0.002 0.000 0.309 12 V C -0.840 175.278 176.094 0.041 0.000 1.077 12 V CA -0.452 61.865 62.300 0.030 0.000 0.910 12 V CB 2.201 34.013 31.823 -0.018 0.000 1.008 12 V HN 0.815 nan 8.190 nan 0.000 0.424 13 Q N 5.211 125.023 119.800 0.020 0.000 2.340 13 Q HA 0.375 4.714 4.340 -0.002 0.000 0.249 13 Q C -2.397 173.601 176.000 -0.003 0.000 0.957 13 Q CA -1.533 54.274 55.803 0.007 0.000 0.882 13 Q CB 1.193 29.926 28.738 -0.007 0.000 1.235 13 Q HN 0.591 nan 8.270 nan 0.000 0.439 14 P HA -0.054 nan 4.420 nan 0.000 0.269 14 P C 0.102 177.392 177.300 -0.016 0.000 1.211 14 P CA 0.516 63.611 63.100 -0.008 0.000 0.781 14 P CB 0.488 32.181 31.700 -0.012 0.000 0.877 15 S N -2.457 113.233 115.700 -0.016 0.000 2.524 15 S HA -0.191 4.278 4.470 -0.002 0.000 0.249 15 S C 0.767 175.351 174.600 -0.027 0.000 1.261 15 S CA 1.319 59.507 58.200 -0.021 0.000 1.551 15 S CB -1.133 62.054 63.200 -0.021 0.000 1.976 15 S HN 0.586 nan 8.310 nan 0.000 0.639 16 Q N 0.727 120.510 119.800 -0.028 0.000 2.247 16 Q HA 0.480 4.819 4.340 -0.002 0.000 0.184 16 Q C 0.360 176.332 176.000 -0.047 0.000 1.067 16 Q CA 0.352 56.134 55.803 -0.035 0.000 1.115 16 Q CB 0.186 28.906 28.738 -0.030 0.000 1.147 16 Q HN 0.400 nan 8.270 nan 0.000 0.599 17 T N 1.298 115.818 114.554 -0.057 0.000 2.823 17 T HA 0.438 4.786 4.350 -0.002 0.000 0.279 17 T C -0.575 174.066 174.700 -0.098 0.000 0.998 17 T CA -0.592 61.461 62.100 -0.078 0.000 0.994 17 T CB 0.795 69.615 68.868 -0.079 0.000 0.960 17 T HN 0.269 nan 8.240 nan 0.000 0.448 18 L N 3.052 124.195 121.223 -0.134 0.000 2.276 18 L HA 0.639 4.978 4.340 -0.002 0.000 0.286 18 L C -0.424 176.324 176.870 -0.203 0.000 1.061 18 L CA 0.269 54.996 54.840 -0.188 0.000 0.807 18 L CB 1.133 43.029 42.059 -0.273 0.000 1.177 18 L HN 0.550 nan 8.230 nan 0.000 0.429 19 S N 6.270 121.861 115.700 -0.181 0.000 2.756 19 S HA 0.683 5.152 4.470 -0.002 0.000 0.303 19 S C -0.698 173.818 174.600 -0.140 0.000 1.135 19 S CA -0.510 57.598 58.200 -0.153 0.000 1.066 19 S CB 0.731 63.870 63.200 -0.102 0.000 1.008 19 S HN 0.545 nan 8.310 nan 0.000 0.482 20 L N 2.131 123.242 121.223 -0.186 0.000 2.341 20 L HA 0.704 5.043 4.340 -0.002 0.000 0.267 20 L C -0.211 176.710 176.870 0.086 0.000 1.009 20 L CA -0.678 54.091 54.840 -0.118 0.000 0.819 20 L CB 2.443 44.307 42.059 -0.326 0.000 1.323 20 L HN 0.434 nan 8.230 nan 0.000 0.425 21 T N 0.213 114.901 114.554 0.224 0.000 2.861 21 T HA 0.297 4.646 4.350 -0.002 0.000 0.287 21 T C -1.188 173.682 174.700 0.284 0.000 1.003 21 T CA -0.357 61.911 62.100 0.280 0.000 0.977 21 T CB 1.726 70.734 68.868 0.232 0.000 0.996 21 T HN 0.608 nan 8.240 nan 0.000 0.448 22 c N 3.804 122.504 118.600 0.167 0.000 2.301 22 c HA 0.691 5.259 4.570 -0.002 0.000 0.323 22 c C 0.130 174.144 174.090 -0.126 0.000 1.265 22 c CA -0.236 56.084 56.329 -0.015 0.000 1.503 22 c CB -0.819 41.519 42.510 -0.287 0.000 2.195 22 c HN 0.920 nan 8.230 nan 0.000 0.477 23 T N 6.052 120.553 114.554 -0.088 0.000 2.749 23 T HA 0.513 4.861 4.350 -0.002 0.000 0.287 23 T C 0.086 174.706 174.700 -0.134 0.000 0.970 23 T CA -0.297 61.733 62.100 -0.117 0.000 0.980 23 T CB 1.002 69.832 68.868 -0.064 0.000 0.924 23 T HN 0.949 nan 8.240 nan 0.000 0.456 24 V N 1.327 121.104 119.914 -0.227 0.000 2.850 24 V HA 1.013 5.131 4.120 -0.002 0.000 0.315 24 V C -0.293 175.587 176.094 -0.356 0.000 1.064 24 V CA -0.875 61.228 62.300 -0.328 0.000 0.979 24 V CB 1.846 33.259 31.823 -0.684 0.000 1.039 24 V HN 0.968 nan 8.190 nan 0.000 0.452 25 S N 0.361 115.872 115.700 -0.314 0.000 2.550 25 S HA 0.821 5.289 4.470 -0.002 0.000 0.270 25 S C 0.458 175.005 174.600 -0.089 0.000 1.145 25 S CA 0.082 58.161 58.200 -0.201 0.000 0.852 25 S CB 1.159 64.308 63.200 -0.085 0.000 1.119 25 S HN 2.717 nan 8.310 nan 0.000 0.465 26 G N 0.366 109.143 108.800 -0.038 0.000 2.195 26 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.246 26 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.246 26 G C -0.199 174.829 174.900 0.212 0.000 0.984 26 G CA 0.515 45.671 45.100 0.095 0.000 0.633 26 G HN 2.045 nan 8.290 nan 0.000 0.525 27 F N -0.840 119.101 119.950 -0.015 0.000 2.693 27 F HA 0.826 5.352 4.527 -0.002 0.000 0.309 27 F C -0.503 175.287 175.800 -0.017 0.000 1.129 27 F CA -0.934 57.056 58.000 -0.015 0.000 0.948 27 F CB 1.104 40.092 39.000 -0.020 0.000 1.315 27 F HN 0.406 nan 8.300 nan 0.000 0.447 28 S N 1.552 117.337 115.700 0.141 0.000 2.525 28 S HA 0.518 4.987 4.470 -0.002 0.000 0.290 28 S C 0.539 175.210 174.600 0.118 0.000 1.152 28 S CA -0.811 57.403 58.200 0.022 0.000 1.072 28 S CB 1.125 64.348 63.200 0.039 0.000 1.027 28 S HN 0.836 nan 8.310 nan 0.000 0.500 29 L N 3.367 124.599 121.223 0.016 0.000 2.362 29 L HA -0.023 4.316 4.340 -0.002 0.000 0.219 29 L C 2.724 179.648 176.870 0.091 0.000 1.134 29 L CA 1.311 56.196 54.840 0.075 0.000 0.807 29 L CB -0.896 41.164 42.059 0.002 0.000 0.927 29 L HN 0.919 nan 8.230 nan 0.000 0.447 30 T N -2.614 111.981 114.554 0.068 0.000 2.881 30 T HA -0.163 4.186 4.350 -0.002 0.000 0.270 30 T C 1.098 175.845 174.700 0.078 0.000 1.068 30 T CA 1.374 63.513 62.100 0.065 0.000 1.131 30 T CB -0.377 68.520 68.868 0.048 0.000 0.871 30 T HN 0.633 nan 8.240 nan 0.000 0.479 31 N N 0.312 119.068 118.700 0.094 0.000 2.377 31 N HA 0.202 4.940 4.740 -0.002 0.000 0.259 31 N C -0.790 174.767 175.510 0.078 0.000 1.332 31 N CA -0.580 52.517 53.050 0.079 0.000 0.877 31 N CB 0.540 39.065 38.487 0.064 0.000 1.299 31 N HN 0.201 nan 8.380 nan 0.000 0.501 32 N N 0.756 119.526 118.700 0.116 0.000 2.357 32 N HA 0.315 5.053 4.740 -0.002 0.000 0.284 32 N C -1.463 174.125 175.510 0.131 0.000 1.236 32 N CA -0.490 52.613 53.050 0.089 0.000 0.774 32 N CB 1.950 40.522 38.487 0.142 0.000 1.534 32 N HN 0.083 nan 8.380 nan 0.000 0.478 33 N N 0.233 118.988 118.700 0.093 0.000 2.405 33 N HA 0.454 5.193 4.740 -0.002 0.000 0.299 33 N C -0.952 174.664 175.510 0.177 0.000 1.075 33 N CA -0.285 52.913 53.050 0.247 0.000 0.884 33 N CB 2.294 40.906 38.487 0.208 0.000 1.194 33 N HN 0.150 nan 8.380 nan 0.000 0.491 34 V N 2.243 122.268 119.914 0.184 0.000 2.531 34 V HA 0.409 4.528 4.120 -0.002 0.000 0.301 34 V C -0.221 175.840 176.094 -0.055 0.000 1.034 34 V CA -0.904 61.392 62.300 -0.008 0.000 0.865 34 V CB 1.712 33.480 31.823 -0.092 0.000 0.995 34 V HN 0.579 nan 8.190 nan 0.000 0.424 35 N N 2.508 121.137 118.700 -0.117 0.000 2.404 35 N HA 0.510 5.249 4.740 -0.002 0.000 0.297 35 N C -1.516 173.808 175.510 -0.311 0.000 1.163 35 N CA -0.524 52.491 53.050 -0.059 0.000 0.864 35 N CB 2.517 41.118 38.487 0.190 0.000 1.247 35 N HN 0.567 nan 8.380 nan 0.000 0.510 36 W N 0.693 121.905 121.300 -0.145 0.000 2.532 36 W HA 0.529 5.187 4.660 -0.003 0.000 0.321 36 W C -0.585 175.892 176.519 -0.070 0.000 1.037 36 W CA -0.541 56.761 57.345 -0.072 0.000 1.220 36 W CB 1.408 30.833 29.460 -0.059 0.000 1.361 36 W HN -0.021 nan 8.180 nan 0.000 0.468 37 V N 4.578 124.681 119.914 0.315 0.000 2.709 37 V HA 0.590 4.709 4.120 -0.002 0.000 0.308 37 V C -0.248 176.050 176.094 0.339 0.000 1.062 37 V CA -1.308 61.177 62.300 0.309 0.000 0.901 37 V CB 1.910 33.957 31.823 0.374 0.000 1.003 37 V HN 0.562 nan 8.190 nan 0.000 0.425 38 R N 3.400 123.993 120.500 0.155 0.000 2.803 38 R HA 0.779 5.117 4.340 -0.002 0.000 0.276 38 R C -1.092 175.231 176.300 0.038 0.000 0.978 38 R CA -0.854 55.184 56.100 -0.104 0.000 0.939 38 R CB 2.427 32.434 30.300 -0.489 0.000 1.179 38 R HN 0.702 nan 8.270 nan 0.000 0.472 39 Q N 2.210 122.023 119.800 0.022 0.000 2.303 39 Q HA 0.525 4.863 4.340 -0.002 0.000 0.267 39 Q C -1.800 174.215 176.000 0.026 0.000 1.011 39 Q CA -0.529 55.327 55.803 0.088 0.000 0.740 39 Q CB 2.080 30.945 28.738 0.212 0.000 1.250 39 Q HN 0.822 nan 8.270 nan 0.000 0.458 40 A N 2.942 125.774 122.820 0.021 0.000 2.337 40 A HA 0.617 4.936 4.320 -0.002 0.000 0.329 40 A C -0.167 177.446 177.584 0.047 0.000 1.146 40 A CA -0.544 51.511 52.037 0.030 0.000 0.800 40 A CB 1.371 20.387 19.000 0.026 0.000 1.220 40 A HN 0.708 nan 8.150 nan 0.000 0.472 41 T N 1.455 116.041 114.554 0.055 0.000 2.866 41 T HA 0.371 4.720 4.350 -0.002 0.000 0.293 41 T C 1.520 176.249 174.700 0.048 0.000 1.005 41 T CA 1.853 63.986 62.100 0.054 0.000 1.162 41 T CB 0.207 69.112 68.868 0.061 0.000 0.968 41 T HN 2.084 nan 8.240 nan 0.000 0.530 42 G N 3.620 112.446 108.800 0.044 0.000 2.179 42 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.260 42 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.260 42 G C 0.616 175.540 174.900 0.040 0.000 0.977 42 G CA 0.192 45.316 45.100 0.039 0.000 0.641 42 G HN 0.686 nan 8.290 nan 0.000 0.533 43 R N 0.130 120.656 120.500 0.043 0.000 2.659 43 R HA 0.449 4.787 4.340 -0.002 0.000 0.418 43 R C 1.719 178.051 176.300 0.052 0.000 1.076 43 R CA 0.349 56.477 56.100 0.047 0.000 1.093 43 R CB 0.314 30.643 30.300 0.048 0.000 1.400 43 R HN 0.973 nan 8.270 nan 0.000 0.583 44 G N 1.711 110.539 108.800 0.047 0.000 2.582 44 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.369 44 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.369 44 G C -0.040 174.900 174.900 0.067 0.000 1.370 44 G CA 0.025 45.153 45.100 0.048 0.000 0.955 44 G HN 0.205 nan 8.290 nan 0.000 0.525 45 L N 0.492 121.763 121.223 0.080 0.000 2.325 45 L HA 0.640 4.979 4.340 -0.002 0.000 0.279 45 L C 0.361 177.322 176.870 0.151 0.000 1.054 45 L CA -0.368 54.548 54.840 0.126 0.000 0.804 45 L CB 1.722 43.867 42.059 0.142 0.000 1.200 45 L HN 0.729 nan 8.230 nan 0.000 0.436 46 E N 1.809 122.114 120.200 0.175 0.000 2.218 46 E HA 0.149 4.498 4.350 -0.002 0.000 0.263 46 E C -1.666 175.095 176.600 0.268 0.000 0.879 46 E CA -0.772 55.744 56.400 0.194 0.000 0.762 46 E CB 1.459 31.234 29.700 0.126 0.000 1.166 46 E HN 0.478 nan 8.360 nan 0.000 0.415 47 W N 6.792 128.168 121.300 0.127 0.000 2.304 47 W HA 0.158 4.816 4.660 -0.002 0.000 0.313 47 W C 0.246 176.857 176.519 0.152 0.000 1.323 47 W CA 0.014 57.444 57.345 0.141 0.000 1.223 47 W CB 0.669 30.203 29.460 0.123 0.000 1.237 47 W HN 0.720 nan 8.180 nan 0.000 0.535 48 M N 4.629 124.009 119.600 -0.366 0.000 2.447 48 M HA 0.308 4.787 4.480 -0.002 0.000 0.266 48 M C 1.113 176.950 176.300 -0.772 0.000 1.120 48 M CA 1.278 56.377 55.300 -0.335 0.000 1.166 48 M CB -0.066 32.485 32.600 -0.081 0.000 1.349 48 M HN 0.597 nan 8.290 nan 0.000 0.463 49 G N -0.925 106.990 108.800 -1.476 0.000 2.343 49 G HA2 0.442 4.400 3.960 -0.002 0.000 0.289 49 G HA3 0.442 4.400 3.960 -0.002 0.000 0.289 49 G C -1.563 172.845 174.900 -0.819 0.000 1.295 49 G CA -0.468 43.721 45.100 -1.519 0.000 0.869 49 G HN 0.430 nan 8.290 nan 0.000 0.522 50 G N -2.206 106.171 108.800 -0.706 0.000 2.623 50 G HA2 0.715 4.674 3.960 -0.002 0.000 0.290 50 G HA3 0.715 4.674 3.960 -0.002 0.000 0.290 50 G C -1.758 172.368 174.900 -1.290 0.000 1.437 50 G CA 0.234 44.889 45.100 -0.742 0.000 0.798 50 G HN 1.807 nan 8.290 nan 0.000 0.488 51 V N 0.845 120.244 119.914 -0.859 0.000 2.444 51 V HA 0.718 4.837 4.120 -0.002 0.000 0.294 51 V C -0.838 175.100 176.094 -0.261 0.000 1.022 51 V CA -0.996 60.903 62.300 -0.669 0.000 0.850 51 V CB 0.656 32.330 31.823 -0.249 0.000 0.992 51 V HN 0.710 nan 8.190 nan 0.000 0.426 52 W N 4.451 125.751 121.300 -0.001 0.000 2.213 52 W HA 0.558 5.217 4.660 -0.003 0.000 0.356 52 W C 1.523 178.046 176.519 0.007 0.000 1.273 52 W CA -0.626 56.718 57.345 -0.002 0.000 1.391 52 W CB 1.052 30.509 29.460 -0.006 0.000 1.187 52 W HN 0.678 nan 8.180 nan 0.000 0.649 53 A N 1.033 124.022 122.820 0.282 0.000 1.997 53 A HA -0.156 4.162 4.320 -0.002 0.000 0.221 53 A C 1.924 179.585 177.584 0.130 0.000 1.172 53 A CA 2.145 54.279 52.037 0.161 0.000 0.645 53 A CB -1.268 17.798 19.000 0.111 0.000 0.813 53 A HN 0.878 nan 8.150 nan 0.000 0.454 54 G N -2.983 105.905 108.800 0.146 0.000 3.088 54 G HA2 0.397 4.356 3.960 -0.002 0.000 0.217 54 G HA3 0.397 4.356 3.960 -0.002 0.000 0.217 54 G C 1.093 176.049 174.900 0.095 0.000 1.159 54 G CA 0.639 45.803 45.100 0.108 0.000 0.760 54 G HN 1.653 nan 8.290 nan 0.000 0.550 55 G N -1.043 107.815 108.800 0.096 0.000 2.194 55 G HA2 0.100 4.059 3.960 -0.002 0.000 0.236 55 G HA3 0.100 4.059 3.960 -0.002 0.000 0.236 55 G C 0.700 175.610 174.900 0.017 0.000 0.987 55 G CA 0.248 45.377 45.100 0.049 0.000 0.635 55 G HN 1.303 nan 8.290 nan 0.000 0.520 56 A N 0.172 123.032 122.820 0.067 0.000 2.406 56 A HA 0.732 5.050 4.320 -0.002 0.000 0.243 56 A C 0.852 178.305 177.584 -0.218 0.000 1.082 56 A CA 1.526 53.591 52.037 0.046 0.000 0.786 56 A CB 0.285 19.415 19.000 0.218 0.000 1.029 56 A HN 1.907 nan 8.150 nan 0.000 0.495 57 T N -1.139 113.259 114.554 -0.260 0.000 2.896 57 T HA 0.730 5.079 4.350 -0.002 0.000 0.297 57 T C -1.304 173.155 174.700 -0.401 0.000 1.108 57 T CA -0.865 60.867 62.100 -0.614 0.000 1.004 57 T CB 1.995 70.564 68.868 -0.498 0.000 1.159 57 T HN 0.553 nan 8.240 nan 0.000 0.499 58 D N 0.157 120.218 120.400 -0.564 0.000 2.756 58 D HA 0.463 5.102 4.640 -0.002 0.000 0.226 58 D C -1.466 174.618 176.300 -0.359 0.000 1.186 58 D CA -0.216 53.750 54.000 -0.056 0.000 0.845 58 D CB 2.534 43.653 40.800 0.531 0.000 1.610 58 D HN 0.562 nan 8.370 nan 0.000 0.465 59 Y N 0.051 120.439 120.300 0.147 0.000 2.576 59 Y HA 0.202 4.750 4.550 -0.003 0.000 0.346 59 Y C 0.708 176.688 175.900 0.133 0.000 1.018 59 Y CA -1.063 57.008 58.100 -0.048 0.000 1.050 59 Y CB 1.229 39.659 38.460 -0.050 0.000 1.280 59 Y HN 0.211 nan 8.280 nan 0.000 0.474 60 N N 0.591 119.391 118.700 0.168 0.000 2.458 60 N HA -0.041 4.697 4.740 -0.002 0.000 0.258 60 N C 0.502 176.147 175.510 0.226 0.000 1.219 60 N CA 0.656 53.874 53.050 0.279 0.000 0.902 60 N CB 1.327 39.902 38.487 0.146 0.000 1.076 60 N HN 0.771 nan 8.380 nan 0.000 0.455 61 S N 3.296 119.127 115.700 0.218 0.000 2.359 61 S HA -0.169 4.299 4.470 -0.002 0.000 0.224 61 S C 1.853 176.511 174.600 0.097 0.000 1.035 61 S CA 1.596 59.886 58.200 0.149 0.000 1.018 61 S CB -0.383 62.896 63.200 0.131 0.000 0.876 61 S HN 0.796 nan 8.310 nan 0.000 0.448 62 A N 0.945 123.820 122.820 0.091 0.000 1.933 62 A HA 0.052 4.370 4.320 -0.002 0.000 0.218 62 A C 1.989 179.594 177.584 0.035 0.000 1.175 62 A CA 1.101 53.173 52.037 0.059 0.000 0.628 62 A CB -0.533 18.505 19.000 0.063 0.000 0.814 62 A HN 0.479 nan 8.150 nan 0.000 0.444 63 L N -1.210 120.037 121.223 0.040 0.000 2.509 63 L HA 0.027 4.366 4.340 -0.002 0.000 0.222 63 L C 2.258 179.089 176.870 -0.066 0.000 1.123 63 L CA 0.668 55.508 54.840 -0.000 0.000 0.856 63 L CB -0.264 41.805 42.059 0.016 0.000 0.985 63 L HN 0.417 nan 8.230 nan 0.000 0.456 64 K N 1.077 121.444 120.400 -0.055 0.000 2.059 64 K HA -0.259 4.060 4.320 -0.002 0.000 0.212 64 K C 2.283 178.733 176.600 -0.250 0.000 1.050 64 K CA 2.083 58.255 56.287 -0.192 0.000 0.927 64 K CB -0.073 32.397 32.500 -0.051 0.000 0.714 64 K HN 0.362 nan 8.250 nan 0.000 0.447 65 S N 0.441 116.063 115.700 -0.132 0.000 2.469 65 S HA -0.152 4.317 4.470 -0.002 0.000 0.238 65 S C 1.478 175.999 174.600 -0.130 0.000 0.998 65 S CA 1.116 59.246 58.200 -0.117 0.000 0.957 65 S CB -0.334 62.828 63.200 -0.063 0.000 0.764 65 S HN 0.562 nan 8.310 nan 0.000 0.514 66 R N -0.574 119.841 120.500 -0.141 0.000 2.566 66 R HA 0.531 4.870 4.340 -0.002 0.000 0.388 66 R C -0.533 175.674 176.300 -0.154 0.000 0.989 66 R CA -0.547 55.477 56.100 -0.126 0.000 1.164 66 R CB -0.141 30.110 30.300 -0.081 0.000 1.459 66 R HN 0.372 nan 8.270 nan 0.000 0.553 67 L N 0.843 121.926 121.223 -0.234 0.000 2.365 67 L HA 0.602 4.940 4.340 -0.002 0.000 0.273 67 L C -1.428 175.250 176.870 -0.321 0.000 1.000 67 L CA -0.044 54.661 54.840 -0.224 0.000 0.819 67 L CB 2.612 44.583 42.059 -0.147 0.000 1.284 67 L HN 0.117 nan 8.230 nan 0.000 0.418 68 T N 6.040 120.520 114.554 -0.124 0.000 2.937 68 T HA 0.612 4.961 4.350 -0.002 0.000 0.297 68 T C -0.588 174.175 174.700 0.105 0.000 0.991 68 T CA -0.147 61.951 62.100 -0.004 0.000 0.990 68 T CB 0.920 69.762 68.868 -0.043 0.000 0.991 68 T HN 0.425 nan 8.240 nan 0.000 0.440 69 I N 3.574 124.290 120.570 0.244 0.000 2.433 69 I HA 0.572 4.740 4.170 -0.002 0.000 0.292 69 I C 0.575 176.763 176.117 0.118 0.000 1.001 69 I CA -0.549 60.833 61.300 0.136 0.000 1.119 69 I CB 2.018 40.055 38.000 0.063 0.000 1.289 69 I HN 0.726 nan 8.210 nan 0.000 0.438 70 T N 3.112 117.775 114.554 0.182 0.000 2.716 70 T HA 0.828 5.176 4.350 -0.002 0.000 0.286 70 T C -0.594 174.256 174.700 0.250 0.000 1.052 70 T CA -1.035 61.182 62.100 0.194 0.000 1.024 70 T CB 2.368 71.365 68.868 0.216 0.000 1.349 70 T HN 0.790 nan 8.240 nan 0.000 0.525 71 R N -0.621 120.020 120.500 0.234 0.000 2.752 71 R HA 0.689 5.028 4.340 -0.002 0.000 0.271 71 R C -2.229 174.198 176.300 0.211 0.000 1.026 71 R CA -0.874 55.303 56.100 0.128 0.000 0.901 71 R CB 1.360 31.665 30.300 0.007 0.000 1.243 71 R HN 0.606 nan 8.270 nan 0.000 0.463 72 D N 0.668 121.147 120.400 0.133 0.000 2.389 72 D HA 0.208 4.847 4.640 -0.002 0.000 0.256 72 D C -0.022 176.301 176.300 0.038 0.000 1.239 72 D CA -0.430 53.662 54.000 0.153 0.000 0.925 72 D CB 1.976 42.937 40.800 0.268 0.000 1.145 72 D HN 0.578 nan 8.370 nan 0.000 0.542 73 T N 0.808 115.378 114.554 0.027 0.000 2.759 73 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 73 T C 1.943 176.636 174.700 -0.012 0.000 1.042 73 T CA 1.959 64.057 62.100 -0.003 0.000 1.140 73 T CB 0.025 68.900 68.868 0.012 0.000 0.864 73 T HN 0.525 nan 8.240 nan 0.000 0.455 74 S N 1.492 117.197 115.700 0.008 0.000 2.399 74 S HA -0.060 4.408 4.470 -0.002 0.000 0.231 74 S C 1.677 176.274 174.600 -0.006 0.000 1.022 74 S CA 0.810 59.012 58.200 0.004 0.000 0.983 74 S CB -0.287 62.923 63.200 0.017 0.000 0.803 74 S HN 0.526 nan 8.310 nan 0.000 0.480 75 K N 0.750 121.150 120.400 0.000 0.000 2.358 75 K HA 0.330 4.648 4.320 -0.002 0.000 0.197 75 K C -0.036 176.528 176.600 -0.061 0.000 1.025 75 K CA 0.308 56.590 56.287 -0.009 0.000 1.104 75 K CB 0.317 32.841 32.500 0.041 0.000 0.855 75 K HN 0.241 nan 8.250 nan 0.000 0.531 76 S N 1.860 117.503 115.700 -0.094 0.000 3.706 76 S HA -0.173 4.296 4.470 -0.002 0.000 0.363 76 S C -0.652 173.825 174.600 -0.206 0.000 0.999 76 S CA 0.756 58.855 58.200 -0.169 0.000 1.143 76 S CB -1.159 61.922 63.200 -0.198 0.000 0.902 76 S HN 0.445 nan 8.310 nan 0.000 0.476 77 Q N -0.323 119.339 119.800 -0.230 0.000 2.356 77 Q HA 0.708 5.046 4.340 -0.002 0.000 0.270 77 Q C -0.626 175.003 176.000 -0.618 0.000 1.058 77 Q CA -0.814 54.737 55.803 -0.419 0.000 0.802 77 Q CB 2.396 30.856 28.738 -0.462 0.000 1.303 77 Q HN 0.212 nan 8.270 nan 0.000 0.444 78 V N 2.664 122.228 119.914 -0.583 0.000 2.628 78 V HA 0.577 4.696 4.120 -0.002 0.000 0.306 78 V C -1.062 174.798 176.094 -0.391 0.000 1.045 78 V CA -0.593 61.470 62.300 -0.394 0.000 0.905 78 V CB 1.109 32.842 31.823 -0.149 0.000 0.997 78 V HN 0.564 nan 8.190 nan 0.000 0.436 79 F N 3.968 124.070 119.950 0.253 0.000 2.546 79 F HA 0.735 5.261 4.527 -0.002 0.000 0.320 79 F C -0.238 175.595 175.800 0.055 0.000 1.076 79 F CA -0.794 57.311 58.000 0.175 0.000 0.928 79 F CB 1.827 40.856 39.000 0.048 0.000 1.189 79 F HN 0.302 nan 8.300 nan 0.000 0.465 80 L N 2.718 123.887 121.223 -0.090 0.000 2.362 80 L HA 0.679 5.018 4.340 -0.002 0.000 0.275 80 L C -1.451 175.242 176.870 -0.294 0.000 0.998 80 L CA -0.382 54.160 54.840 -0.497 0.000 0.820 80 L CB 1.629 42.833 42.059 -1.426 0.000 1.270 80 L HN 0.650 nan 8.230 nan 0.000 0.415 81 K N 5.379 125.649 120.400 -0.216 0.000 2.468 81 K HA 0.799 5.118 4.320 -0.002 0.000 0.252 81 K C -1.869 174.630 176.600 -0.169 0.000 0.932 81 K CA -0.647 55.536 56.287 -0.173 0.000 0.794 81 K CB 2.446 34.876 32.500 -0.117 0.000 1.241 81 K HN 0.339 nan 8.250 nan 0.000 0.428 82 L N 1.582 122.790 121.223 -0.025 0.000 2.789 82 L HA 0.272 4.611 4.340 -0.002 0.000 0.254 82 L C -1.450 175.422 176.870 0.003 0.000 0.952 82 L CA -0.583 54.251 54.840 -0.010 0.000 0.942 82 L CB 2.092 44.141 42.059 -0.018 0.000 1.502 82 L HN 0.546 nan 8.230 nan 0.000 0.425 83 Q N -0.023 119.789 119.800 0.019 0.000 2.605 83 Q HA 0.567 4.905 4.340 -0.002 0.000 0.296 83 Q C 0.619 176.642 176.000 0.038 0.000 1.056 83 Q CA -0.583 55.233 55.803 0.021 0.000 0.778 83 Q CB 1.918 30.666 28.738 0.017 0.000 1.497 83 Q HN 0.614 nan 8.270 nan 0.000 0.443 84 S N 0.880 116.601 115.700 0.034 0.000 2.378 84 S HA -0.243 4.226 4.470 -0.002 0.000 0.229 84 S C 1.503 176.141 174.600 0.064 0.000 1.052 84 S CA 2.205 60.433 58.200 0.047 0.000 1.084 84 S CB -0.159 63.060 63.200 0.031 0.000 0.950 84 S HN 0.639 nan 8.310 nan 0.000 0.440 85 E N 1.285 121.518 120.200 0.055 0.000 2.463 85 E HA -0.119 4.230 4.350 -0.002 0.000 0.201 85 E C 0.730 177.379 176.600 0.081 0.000 1.045 85 E CA 1.073 57.510 56.400 0.061 0.000 0.872 85 E CB -0.772 28.957 29.700 0.049 0.000 0.797 85 E HN 0.595 nan 8.360 nan 0.000 0.538 86 D N 0.367 120.826 120.400 0.097 0.000 2.340 86 D HA 0.035 4.673 4.640 -0.002 0.000 0.220 86 D C 0.037 176.465 176.300 0.213 0.000 1.039 86 D CA 0.519 54.610 54.000 0.152 0.000 0.866 86 D CB 0.124 41.001 40.800 0.128 0.000 0.913 86 D HN 0.309 nan 8.370 nan 0.000 0.523 87 T N 1.336 115.985 114.554 0.158 0.000 2.834 87 T HA 0.482 4.831 4.350 -0.002 0.000 0.298 87 T C 0.222 175.016 174.700 0.156 0.000 0.966 87 T CA -0.032 62.172 62.100 0.174 0.000 1.141 87 T CB 1.102 70.057 68.868 0.146 0.000 0.905 87 T HN 0.149 nan 8.240 nan 0.000 0.535 88 A N 3.189 126.125 122.820 0.193 0.000 2.456 88 A HA 0.626 4.945 4.320 -0.002 0.000 0.294 88 A C -0.546 177.082 177.584 0.073 0.000 1.057 88 A CA -0.981 51.090 52.037 0.056 0.000 0.623 88 A CB 0.706 19.625 19.000 -0.134 0.000 1.338 88 A HN 0.543 nan 8.150 nan 0.000 0.464 89 T N 1.265 115.794 114.554 -0.041 0.000 2.767 89 T HA 0.599 4.947 4.350 -0.002 0.000 0.288 89 T C -1.331 173.237 174.700 -0.219 0.000 0.963 89 T CA 0.433 62.492 62.100 -0.069 0.000 1.019 89 T CB 0.028 68.816 68.868 -0.133 0.000 0.923 89 T HN 0.331 nan 8.240 nan 0.000 0.468 90 Y N 2.336 122.560 120.300 -0.127 0.000 2.330 90 Y HA 0.532 5.081 4.550 -0.001 0.000 0.336 90 Y C -0.360 175.533 175.900 -0.011 0.000 1.036 90 Y CA -0.953 57.172 58.100 0.043 0.000 1.125 90 Y CB 0.914 39.442 38.460 0.114 0.000 1.194 90 Y HN 0.573 nan 8.280 nan 0.000 0.469 91 Y N 1.257 121.814 120.300 0.428 0.000 2.499 91 Y HA 0.595 5.144 4.550 -0.001 0.000 0.347 91 Y C -0.127 175.823 175.900 0.083 0.000 0.987 91 Y CA -1.408 56.877 58.100 0.308 0.000 1.044 91 Y CB 1.546 40.245 38.460 0.398 0.000 1.245 91 Y HN 0.702 nan 8.280 nan 0.000 0.461 92 c N 0.555 119.103 118.600 -0.086 0.000 2.454 92 c HA 1.035 5.603 4.570 -0.002 0.000 0.336 92 c C -0.200 173.650 174.090 -0.401 0.000 1.189 92 c CA -0.900 55.057 56.329 -0.620 0.000 1.877 92 c CB 0.504 42.340 42.510 -1.124 0.000 2.348 92 c HN 1.032 nan 8.230 nan 0.000 0.508 93 A N 2.337 124.833 122.820 -0.539 0.000 2.547 93 A HA 0.818 5.137 4.320 -0.002 0.000 0.297 93 A C -0.740 176.571 177.584 -0.455 0.000 1.056 93 A CA -0.520 51.107 52.037 -0.683 0.000 0.688 93 A CB 1.281 19.365 19.000 -1.527 0.000 1.282 93 A HN 1.051 nan 8.150 nan 0.000 0.400 94 R N 1.376 121.645 120.500 -0.385 0.000 2.428 94 R HA 0.516 4.855 4.340 -0.002 0.000 0.294 94 R C -1.451 174.675 176.300 -0.289 0.000 1.000 94 R CA 0.101 56.011 56.100 -0.317 0.000 0.960 94 R CB 1.072 31.056 30.300 -0.526 0.000 1.076 94 R HN 0.921 nan 8.270 nan 0.000 0.475 95 D N 1.198 121.473 120.400 -0.209 0.000 2.738 95 D HA 0.317 4.956 4.640 -0.002 0.000 0.237 95 D C 0.452 176.638 176.300 -0.190 0.000 1.123 95 D CA -0.873 53.012 54.000 -0.192 0.000 0.856 95 D CB 1.822 42.517 40.800 -0.174 0.000 1.552 95 D HN 0.521 nan 8.370 nan 0.000 0.480 96 G N 0.937 109.626 108.800 -0.184 0.000 2.777 96 G HA2 0.448 4.407 3.960 -0.002 0.000 0.211 96 G HA3 0.448 4.407 3.960 -0.002 0.000 0.211 96 G C 0.995 175.809 174.900 -0.142 0.000 1.149 96 G CA 0.154 45.161 45.100 -0.155 0.000 0.785 96 G HN 1.100 nan 8.290 nan 0.000 0.536 97 G N -0.246 108.430 108.800 -0.207 0.000 2.601 97 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.252 97 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.252 97 G C 0.618 175.397 174.900 -0.202 0.000 1.294 97 G CA 0.251 45.173 45.100 -0.296 0.000 0.912 97 G HN 0.137 nan 8.290 nan 0.000 0.574 98 Y N 1.696 121.943 120.300 -0.088 0.000 2.403 98 Y HA -0.029 4.520 4.550 -0.003 0.000 0.291 98 Y C 3.258 179.127 175.900 -0.052 0.000 1.143 98 Y CA 1.945 60.005 58.100 -0.067 0.000 1.257 98 Y CB -0.492 37.933 38.460 -0.057 0.000 0.984 98 Y HN 0.648 nan 8.280 nan 0.000 0.550 99 S N -1.073 114.680 115.700 0.088 0.000 2.436 99 S HA -0.030 4.438 4.470 -0.002 0.000 0.228 99 S C 0.966 175.574 174.600 0.013 0.000 1.014 99 S CA 0.251 58.478 58.200 0.046 0.000 0.950 99 S CB -0.423 62.796 63.200 0.030 0.000 0.784 99 S HN 0.271 nan 8.310 nan 0.000 0.504 100 M N 3.844 123.434 119.600 -0.018 0.000 2.319 100 M HA 0.192 4.671 4.480 -0.002 0.000 0.343 100 M C 0.579 176.924 176.300 0.074 0.000 1.364 100 M CA -0.314 54.934 55.300 -0.086 0.000 1.292 100 M CB 0.775 33.227 32.600 -0.246 0.000 1.432 100 M HN 0.336 nan 8.290 nan 0.000 0.448 101 D N 1.503 121.892 120.400 -0.019 0.000 2.333 101 D HA 0.056 4.695 4.640 -0.002 0.000 0.208 101 D C 0.088 176.448 176.300 0.100 0.000 0.984 101 D CA 0.254 54.284 54.000 0.050 0.000 0.873 101 D CB 0.537 41.319 40.800 -0.030 0.000 0.935 101 D HN 0.462 nan 8.370 nan 0.000 0.521 102 A N 0.006 122.831 122.820 0.008 0.000 2.359 102 A HA 0.536 4.855 4.320 -0.002 0.000 0.303 102 A C -1.870 175.723 177.584 0.015 0.000 1.066 102 A CA -0.827 51.249 52.037 0.064 0.000 0.730 102 A CB 1.030 19.994 19.000 -0.060 0.000 1.211 102 A HN 0.133 nan 8.150 nan 0.000 0.439 103 W N 1.346 122.629 121.300 -0.029 0.000 2.781 103 W HA 0.623 5.283 4.660 -0.000 0.000 0.345 103 W C 0.709 177.260 176.519 0.052 0.000 1.085 103 W CA -0.094 57.246 57.345 -0.008 0.000 1.198 103 W CB 1.861 31.282 29.460 -0.065 0.000 1.423 103 W HN 1.003 nan 8.180 nan 0.000 0.532 104 G N 1.036 110.030 108.800 0.324 0.000 2.621 104 G HA2 0.239 4.198 3.960 -0.002 0.000 0.271 104 G HA3 0.239 4.198 3.960 -0.002 0.000 0.271 104 G C 0.588 175.713 174.900 0.374 0.000 1.236 104 G CA -0.337 44.922 45.100 0.266 0.000 0.958 104 G HN 0.491 nan 8.290 nan 0.000 0.512 105 Q N -0.323 119.633 119.800 0.259 0.000 2.451 105 Q HA 0.235 4.573 4.340 -0.002 0.000 0.206 105 Q C 0.869 177.008 176.000 0.232 0.000 0.947 105 Q CA 0.934 56.884 55.803 0.245 0.000 0.937 105 Q CB -0.510 28.311 28.738 0.137 0.000 1.025 105 Q HN 1.835 nan 8.270 nan 0.000 0.511 106 G N 0.306 109.187 108.800 0.136 0.000 2.716 106 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.686 106 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.686 106 G C -1.058 173.772 174.900 -0.117 0.000 1.337 106 G CA -0.082 44.838 45.100 -0.300 0.000 0.829 106 G HN 0.397 nan 8.290 nan 0.000 0.599 107 T N 0.817 115.319 114.554 -0.086 0.000 2.879 107 T HA 0.675 5.023 4.350 -0.002 0.000 0.290 107 T C 0.459 175.183 174.700 0.040 0.000 0.993 107 T CA 0.415 62.522 62.100 0.011 0.000 0.975 107 T CB 1.049 69.956 68.868 0.065 0.000 0.981 107 T HN 0.972 nan 8.240 nan 0.000 0.439 108 T N 3.986 118.556 114.554 0.027 0.000 2.851 108 T HA 0.477 4.826 4.350 -0.002 0.000 0.298 108 T C -0.285 174.460 174.700 0.075 0.000 0.977 108 T CA -0.308 61.824 62.100 0.054 0.000 1.126 108 T CB 0.667 69.546 68.868 0.019 0.000 0.916 108 T HN 0.448 nan 8.240 nan 0.000 0.529 109 V N 3.894 123.892 119.914 0.140 0.000 2.531 109 V HA 0.467 4.586 4.120 -0.002 0.000 0.301 109 V C 0.070 176.241 176.094 0.127 0.000 1.034 109 V CA -0.754 61.605 62.300 0.098 0.000 0.865 109 V CB 2.260 34.106 31.823 0.038 0.000 0.995 109 V HN 0.964 nan 8.190 nan 0.000 0.424 110 T N 4.185 118.800 114.554 0.102 0.000 2.792 110 T HA 0.537 4.886 4.350 -0.002 0.000 0.280 110 T C -0.476 174.319 174.700 0.158 0.000 0.990 110 T CA -0.398 61.792 62.100 0.151 0.000 0.960 110 T CB 1.649 70.613 68.868 0.161 0.000 0.939 110 T HN 0.314 nan 8.240 nan 0.000 0.439 111 V N 3.329 123.334 119.914 0.151 0.000 2.328 111 V HA 0.746 4.865 4.120 -0.002 0.000 0.278 111 V C 0.051 176.219 176.094 0.123 0.000 1.021 111 V CA -0.295 62.072 62.300 0.112 0.000 0.838 111 V CB 1.034 32.903 31.823 0.077 0.000 0.999 111 V HN 0.938 nan 8.190 nan 0.000 0.447 112 S N 2.740 118.513 115.700 0.122 0.000 2.565 112 S HA 0.384 4.853 4.470 -0.002 0.000 0.269 112 S C 0.738 175.306 174.600 -0.053 0.000 1.153 112 S CA 0.156 58.383 58.200 0.045 0.000 0.835 112 S CB 2.170 65.438 63.200 0.112 0.000 1.122 112 S HN 0.868 nan 8.310 nan 0.000 0.462 113 S N 1.883 117.503 115.700 -0.134 0.000 2.548 113 S HA 0.440 4.908 4.470 -0.002 0.000 0.215 113 S C 0.916 175.360 174.600 -0.259 0.000 0.976 113 S CA 0.297 58.410 58.200 -0.145 0.000 0.908 113 S CB -0.300 62.834 63.200 -0.111 0.000 0.781 113 S HN 1.167 nan 8.310 nan 0.000 0.519 114 A N 1.679 124.198 122.820 -0.501 0.000 2.466 114 A HA 0.579 4.897 4.320 -0.002 0.000 0.238 114 A C 0.406 177.602 177.584 -0.648 0.000 1.074 114 A CA -0.257 51.336 52.037 -0.740 0.000 0.774 114 A CB 0.136 18.361 19.000 -1.292 0.000 1.015 114 A HN 0.408 nan 8.150 nan 0.000 0.498 115 S N -0.077 115.421 115.700 -0.337 0.000 2.593 115 S HA 0.452 4.921 4.470 -0.002 0.000 0.297 115 S C 0.148 174.853 174.600 0.176 0.000 1.112 115 S CA -0.486 57.685 58.200 -0.048 0.000 1.043 115 S CB 1.332 64.525 63.200 -0.013 0.000 1.054 115 S HN 0.742 nan 8.310 nan 0.000 0.516 116 T N 3.658 118.399 114.554 0.311 0.000 2.831 116 T HA 0.216 4.565 4.350 -0.002 0.000 0.291 116 T C -0.124 174.753 174.700 0.294 0.000 0.981 116 T CA 0.467 62.802 62.100 0.392 0.000 1.174 116 T CB -0.253 68.767 68.868 0.253 0.000 0.929 116 T HN 0.567 nan 8.240 nan 0.000 0.532 117 T N 2.798 117.568 114.554 0.361 0.000 2.921 117 T HA 0.626 4.975 4.350 -0.002 0.000 0.297 117 T C 0.056 174.900 174.700 0.240 0.000 1.013 117 T CA -0.767 61.480 62.100 0.244 0.000 0.990 117 T CB 1.634 70.611 68.868 0.182 0.000 1.023 117 T HN 0.701 nan 8.240 nan 0.000 0.447 118 A N 4.661 127.589 122.820 0.180 0.000 2.351 118 A HA 0.696 5.015 4.320 -0.002 0.000 0.257 118 A C -2.099 175.497 177.584 0.020 0.000 1.087 118 A CA -1.249 50.859 52.037 0.120 0.000 0.798 118 A CB -0.232 18.837 19.000 0.114 0.000 1.033 118 A HN 0.574 nan 8.150 nan 0.000 0.488 119 P HA 0.276 nan 4.420 nan 0.000 0.276 119 P C -0.548 176.706 177.300 -0.076 0.000 1.252 119 P CA -0.279 62.804 63.100 -0.028 0.000 0.802 119 P CB 1.131 32.762 31.700 -0.116 0.000 1.035 120 S N -0.039 115.596 115.700 -0.110 0.000 2.475 120 S HA 0.421 4.889 4.470 -0.002 0.000 0.298 120 S C -0.239 174.071 174.600 -0.483 0.000 1.119 120 S CA -0.600 57.428 58.200 -0.285 0.000 1.085 120 S CB 0.900 63.938 63.200 -0.270 0.000 1.028 120 S HN 0.204 nan 8.310 nan 0.000 0.489 121 V N 4.272 123.865 119.914 -0.534 0.000 2.409 121 V HA 0.452 4.571 4.120 -0.002 0.000 0.291 121 V C -1.392 174.403 176.094 -0.497 0.000 1.020 121 V CA -0.637 61.409 62.300 -0.423 0.000 0.848 121 V CB 0.534 32.221 31.823 -0.226 0.000 0.990 121 V HN 0.779 nan 8.190 nan 0.000 0.430 122 Y N 5.913 126.237 120.300 0.041 0.000 2.468 122 Y HA 0.621 5.169 4.550 -0.003 0.000 0.342 122 Y C -2.177 173.764 175.900 0.068 0.000 1.021 122 Y CA -3.114 55.017 58.100 0.051 0.000 1.079 122 Y CB 1.817 40.309 38.460 0.052 0.000 1.226 122 Y HN 0.401 nan 8.280 nan 0.000 0.460 123 P HA 0.311 nan 4.420 nan 0.000 0.282 123 P C -1.093 176.313 177.300 0.177 0.000 1.249 123 P CA -0.294 62.923 63.100 0.196 0.000 0.806 123 P CB 1.564 33.372 31.700 0.181 0.000 0.984 124 L N 1.935 123.256 121.223 0.162 0.000 2.324 124 L HA 0.620 4.958 4.340 -0.002 0.000 0.274 124 L C 0.235 177.142 176.870 0.062 0.000 1.012 124 L CA -0.622 54.283 54.840 0.108 0.000 0.859 124 L CB 1.324 43.446 42.059 0.104 0.000 1.224 124 L HN 0.381 nan 8.230 nan 0.000 0.429 125 A N 4.147 127.008 122.820 0.068 0.000 2.350 125 A HA 0.856 5.175 4.320 -0.002 0.000 0.324 125 A C -2.507 175.104 177.584 0.045 0.000 1.118 125 A CA -1.627 50.445 52.037 0.059 0.000 0.783 125 A CB 0.774 19.884 19.000 0.185 0.000 1.236 125 A HN 0.443 nan 8.150 nan 0.000 0.457 126 P HA 0.269 nan 4.420 nan 0.000 0.257 126 P C 0.344 177.690 177.300 0.076 0.000 1.189 126 P CA 0.885 64.003 63.100 0.029 0.000 0.780 126 P CB 0.522 32.245 31.700 0.037 0.000 0.772 135 M N 2.216 121.820 119.600 0.007 0.000 2.535 135 M HA 0.694 5.173 4.480 -0.002 0.000 0.314 135 M C -1.218 175.062 176.300 -0.033 0.000 1.153 135 M CA -0.517 54.776 55.300 -0.013 0.000 0.924 135 M CB 2.014 34.599 32.600 -0.025 0.000 1.710 135 M HN 0.124 nan 8.290 nan 0.000 0.451 136 V N 1.181 121.049 119.914 -0.078 0.000 2.656 136 V HA 0.580 4.698 4.120 -0.002 0.000 0.307 136 V C -0.205 175.742 176.094 -0.244 0.000 1.051 136 V CA -0.607 61.593 62.300 -0.167 0.000 0.893 136 V CB 2.236 33.898 31.823 -0.268 0.000 0.999 136 V HN 0.886 nan 8.190 nan 0.000 0.426 137 T N 5.973 120.381 114.554 -0.243 0.000 2.779 137 T HA 0.755 5.104 4.350 -0.002 0.000 0.280 137 T C -0.407 174.106 174.700 -0.312 0.000 0.987 137 T CA -0.188 61.767 62.100 -0.242 0.000 0.966 137 T CB 0.760 69.551 68.868 -0.128 0.000 0.933 137 T HN 0.381 nan 8.240 nan 0.000 0.442 138 L N 1.648 122.639 121.223 -0.386 0.000 2.230 138 L HA 1.005 5.343 4.340 -0.002 0.000 0.255 138 L C 0.567 177.290 176.870 -0.246 0.000 1.039 138 L CA -1.057 53.567 54.840 -0.359 0.000 0.846 138 L CB 2.201 43.956 42.059 -0.506 0.000 1.419 138 L HN 0.823 nan 8.230 nan 0.000 0.435 139 G N -0.874 107.930 108.800 0.006 0.000 2.430 139 G HA2 0.511 4.469 3.960 -0.002 0.000 0.300 139 G HA3 0.511 4.469 3.960 -0.002 0.000 0.300 139 G C -1.941 173.239 174.900 0.467 0.000 1.330 139 G CA -0.218 45.046 45.100 0.274 0.000 0.813 139 G HN 0.931 nan 8.290 nan 0.000 0.487 140 c N -1.012 117.866 118.600 0.463 0.000 2.783 140 c HA 0.838 5.407 4.570 -0.002 0.000 0.312 140 c C -0.805 173.409 174.090 0.206 0.000 1.182 140 c CA -1.109 55.375 56.329 0.258 0.000 1.432 140 c CB 0.659 43.227 42.510 0.098 0.000 1.933 140 c HN 1.073 nan 8.230 nan 0.000 0.473 141 L N 3.823 125.155 121.223 0.183 0.000 2.265 141 L HA 0.692 5.030 4.340 -0.002 0.000 0.289 141 L C -0.367 176.579 176.870 0.127 0.000 1.033 141 L CA -0.145 54.809 54.840 0.191 0.000 0.814 141 L CB 1.326 43.534 42.059 0.249 0.000 1.203 141 L HN 0.725 nan 8.230 nan 0.000 0.423 142 V N 5.892 125.878 119.914 0.121 0.000 2.288 142 V HA 0.383 4.502 4.120 -0.002 0.000 0.266 142 V C 0.136 176.355 176.094 0.208 0.000 1.048 142 V CA -0.578 61.764 62.300 0.071 0.000 0.842 142 V CB 0.492 32.322 31.823 0.011 0.000 1.064 142 V HN 0.747 nan 8.190 nan 0.000 0.472 143 K N 3.163 123.655 120.400 0.152 0.000 2.207 143 K HA 0.644 4.963 4.320 -0.002 0.000 0.255 143 K C 0.757 177.466 176.600 0.181 0.000 0.941 143 K CA 0.144 56.553 56.287 0.205 0.000 0.825 143 K CB 1.588 34.243 32.500 0.258 0.000 1.119 143 K HN 0.826 nan 8.250 nan 0.000 0.430 144 G N 3.180 112.057 108.800 0.128 0.000 2.298 144 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.287 144 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.287 144 G C -0.749 174.216 174.900 0.108 0.000 1.075 144 G CA 0.912 46.057 45.100 0.075 0.000 0.960 144 G HN 0.648 nan 8.290 nan 0.000 0.502 145 Y N -2.071 118.265 120.300 0.060 0.000 2.567 145 Y HA 0.889 5.437 4.550 -0.003 0.000 0.333 145 Y C -0.441 175.608 175.900 0.248 0.000 1.106 145 Y CA -2.996 55.098 58.100 -0.009 0.000 1.157 145 Y CB 1.558 39.817 38.460 -0.335 0.000 1.277 145 Y HN 0.497 nan 8.280 nan 0.000 0.490 146 F N 3.249 123.340 119.950 0.235 0.000 2.654 146 F HA 0.615 5.140 4.527 -0.003 0.000 0.314 146 F C -3.095 172.969 175.800 0.440 0.000 1.116 146 F CA -1.983 56.212 58.000 0.326 0.000 1.017 146 F CB 2.306 41.401 39.000 0.159 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.448 147 P HA 0.273 nan 4.420 nan 0.000 0.314 147 P C -1.016 176.212 177.300 -0.120 0.000 1.306 147 P CA -0.286 62.280 63.100 -0.890 0.000 0.782 147 P CB 1.320 32.398 31.700 -1.036 0.000 1.337 148 E N 0.182 120.178 120.200 -0.341 0.000 2.392 148 E HA 0.243 4.591 4.350 -0.002 0.000 0.259 148 E C -1.707 174.843 176.600 -0.084 0.000 1.108 148 E CA -0.794 55.483 56.400 -0.204 0.000 0.916 148 E CB -0.149 29.303 29.700 -0.414 0.000 0.989 148 E HN 0.454 nan 8.360 nan 0.000 0.432 149 P HA 0.394 nan 4.420 nan 0.000 0.310 149 P C -1.022 176.272 177.300 -0.010 0.000 1.292 149 P CA -0.592 62.496 63.100 -0.020 0.000 0.861 149 P CB 1.478 33.147 31.700 -0.052 0.000 1.337 150 V N -3.677 116.157 119.914 -0.132 0.000 3.074 150 V HA 0.912 5.030 4.120 -0.002 0.000 0.314 150 V C -0.374 175.638 176.094 -0.135 0.000 1.117 150 V CA -0.740 61.432 62.300 -0.213 0.000 1.014 150 V CB 1.198 32.695 31.823 -0.544 0.000 1.057 150 V HN 0.841 nan 8.190 nan 0.000 0.438 151 T N -0.534 113.948 114.554 -0.120 0.000 2.876 151 T HA 0.840 5.188 4.350 -0.002 0.000 0.289 151 T C -0.857 173.778 174.700 -0.108 0.000 1.014 151 T CA -0.701 61.346 62.100 -0.087 0.000 0.986 151 T CB 1.597 70.425 68.868 -0.067 0.000 1.021 151 T HN 0.995 nan 8.240 nan 0.000 0.458 152 V N 2.803 122.665 119.914 -0.087 0.000 2.656 152 V HA 0.819 4.938 4.120 -0.002 0.000 0.307 152 V C 0.282 176.314 176.094 -0.104 0.000 1.051 152 V CA -0.691 61.529 62.300 -0.133 0.000 0.893 152 V CB 1.862 33.626 31.823 -0.097 0.000 0.999 152 V HN 1.337 nan 8.190 nan 0.000 0.426 153 T N -0.284 114.152 114.554 -0.197 0.000 2.887 153 T HA 0.748 5.097 4.350 -0.002 0.000 0.292 153 T C -1.576 172.958 174.700 -0.276 0.000 1.087 153 T CA -0.732 61.312 62.100 -0.092 0.000 1.009 153 T CB 2.003 70.844 68.868 -0.046 0.000 1.203 153 T HN 0.460 nan 8.240 nan 0.000 0.518 154 W N 0.870 122.157 121.300 -0.021 0.000 2.538 154 W HA 0.556 5.214 4.660 -0.003 0.000 0.322 154 W C -0.106 176.411 176.519 -0.004 0.000 1.028 154 W CA -0.340 56.998 57.345 -0.011 0.000 1.228 154 W CB 0.984 30.434 29.460 -0.017 0.000 1.356 154 W HN 0.840 nan 8.180 nan 0.000 0.452 155 N N 1.993 120.788 118.700 0.158 0.000 2.725 155 N HA -0.238 4.501 4.740 -0.002 0.000 0.251 155 N C 0.188 175.735 175.510 0.062 0.000 1.031 155 N CA 1.627 54.741 53.050 0.106 0.000 0.720 155 N CB -1.534 37.037 38.487 0.139 0.000 0.930 155 N HN 0.489 nan 8.380 nan 0.000 0.543 156 S N -2.605 113.107 115.700 0.020 0.000 3.581 156 S HA -0.140 4.328 4.470 -0.002 0.000 0.354 156 S C 1.429 176.042 174.600 0.021 0.000 1.059 156 S CA 1.787 59.989 58.200 0.004 0.000 1.060 156 S CB -1.554 61.646 63.200 0.001 0.000 0.908 156 S HN 1.605 nan 8.310 nan 0.000 0.475 157 G N -0.221 108.608 108.800 0.047 0.000 2.213 157 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.236 157 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.236 157 G C 1.004 175.935 174.900 0.052 0.000 0.991 157 G CA 1.049 46.178 45.100 0.048 0.000 0.629 157 G HN 1.509 nan 8.290 nan 0.000 0.517 158 S N -0.283 115.452 115.700 0.058 0.000 2.419 158 S HA 0.121 4.590 4.470 -0.002 0.000 0.233 158 S C 1.876 176.509 174.600 0.054 0.000 1.016 158 S CA 1.540 59.770 58.200 0.051 0.000 0.974 158 S CB -0.218 63.014 63.200 0.054 0.000 0.786 158 S HN 0.672 nan 8.310 nan 0.000 0.492 159 L N 1.020 122.293 121.223 0.084 0.000 2.872 159 L HA 0.433 4.771 4.340 -0.002 0.000 0.245 159 L C 2.192 179.075 176.870 0.022 0.000 1.211 159 L CA 0.227 55.100 54.840 0.055 0.000 1.013 159 L CB -0.272 41.838 42.059 0.085 0.000 1.326 159 L HN 0.344 nan 8.230 nan 0.000 0.525 160 A N -0.147 122.690 122.820 0.029 0.000 1.985 160 A HA -0.238 4.080 4.320 -0.002 0.000 0.223 160 A C 1.608 179.163 177.584 -0.049 0.000 1.189 160 A CA 1.741 53.781 52.037 0.005 0.000 0.658 160 A CB -0.359 18.643 19.000 0.003 0.000 0.820 160 A HN 0.418 nan 8.150 nan 0.000 0.464 161 S N -1.212 114.453 115.700 -0.057 0.000 2.528 161 S HA 0.431 4.899 4.470 -0.002 0.000 0.277 161 S C 1.100 175.614 174.600 -0.142 0.000 1.297 161 S CA 0.640 58.787 58.200 -0.088 0.000 1.052 161 S CB 0.286 63.450 63.200 -0.061 0.000 0.917 161 S HN 2.032 nan 8.310 nan 0.000 0.492 162 G N 2.882 111.562 108.800 -0.201 0.000 2.136 162 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.242 162 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.242 162 G C -0.034 174.628 174.900 -0.398 0.000 0.989 162 G CA 0.096 45.029 45.100 -0.278 0.000 0.682 162 G HN 0.992 nan 8.290 nan 0.000 0.522 163 V N 1.919 121.600 119.914 -0.387 0.000 2.481 163 V HA 0.609 4.728 4.120 -0.002 0.000 0.286 163 V C 0.089 175.912 176.094 -0.451 0.000 1.042 163 V CA -0.727 61.360 62.300 -0.355 0.000 0.928 163 V CB 1.595 33.336 31.823 -0.137 0.000 0.986 163 V HN 0.358 nan 8.190 nan 0.000 0.462 164 H N 2.037 120.991 119.070 -0.193 0.000 2.744 164 H HA 0.425 4.979 4.556 -0.003 0.000 0.339 164 H C -0.666 174.409 175.328 -0.422 0.000 1.004 164 H CA -0.394 55.439 56.048 -0.359 0.000 1.257 164 H CB 2.083 31.573 29.762 -0.453 0.000 1.552 164 H HN 0.542 nan 8.280 nan 0.000 0.522 165 T N 5.151 119.540 114.554 -0.275 0.000 2.809 165 T HA 0.319 4.668 4.350 -0.002 0.000 0.296 165 T C 0.135 174.681 174.700 -0.257 0.000 1.015 165 T CA -0.533 61.479 62.100 -0.147 0.000 0.954 165 T CB 0.079 68.948 68.868 0.001 0.000 0.950 165 T HN 0.177 nan 8.240 nan 0.000 0.450 166 F N 3.396 123.411 119.950 0.107 0.000 2.382 166 F HA 0.411 4.936 4.527 -0.004 0.000 0.331 166 F C -1.701 174.148 175.800 0.082 0.000 1.121 166 F CA -2.487 55.562 58.000 0.081 0.000 1.183 166 F CB -0.029 39.012 39.000 0.069 0.000 1.207 166 F HN 0.316 nan 8.300 nan 0.000 0.555 167 P HA 0.111 nan 4.420 nan 0.000 0.266 167 P C -0.810 176.604 177.300 0.191 0.000 1.195 167 P CA -0.144 63.056 63.100 0.167 0.000 0.768 167 P CB 0.429 32.212 31.700 0.139 0.000 0.838 168 A N 2.848 125.772 122.820 0.174 0.000 2.386 168 A HA 0.476 4.794 4.320 -0.002 0.000 0.248 168 A C 0.169 177.888 177.584 0.224 0.000 1.082 168 A CA -0.163 52.005 52.037 0.217 0.000 0.789 168 A CB -0.014 19.116 19.000 0.217 0.000 1.025 168 A HN 0.468 nan 8.150 nan 0.000 0.490 169 V N -0.169 119.871 119.914 0.209 0.000 2.864 169 V HA 0.791 4.909 4.120 -0.002 0.000 0.314 169 V C -0.536 175.620 176.094 0.103 0.000 1.073 169 V CA -1.062 61.328 62.300 0.150 0.000 0.956 169 V CB 1.416 33.290 31.823 0.086 0.000 1.023 169 V HN 0.836 nan 8.190 nan 0.000 0.435 170 L N 2.462 123.691 121.223 0.009 0.000 2.325 170 L HA 0.734 5.073 4.340 -0.002 0.000 0.279 170 L C -0.224 176.581 176.870 -0.108 0.000 1.054 170 L CA 0.271 55.014 54.840 -0.162 0.000 0.804 170 L CB 1.450 43.374 42.059 -0.224 0.000 1.200 170 L HN 1.040 nan 8.230 nan 0.000 0.436 171 Q N 2.191 121.908 119.800 -0.139 0.000 2.296 171 Q HA 0.353 4.692 4.340 -0.002 0.000 0.254 171 Q C -0.615 175.322 176.000 -0.105 0.000 0.936 171 Q CA -0.239 55.511 55.803 -0.088 0.000 0.834 171 Q CB 1.354 30.062 28.738 -0.050 0.000 1.340 171 Q HN 0.689 nan 8.270 nan 0.000 0.428 172 S N 2.883 118.525 115.700 -0.096 0.000 3.631 172 S HA -0.225 4.243 4.470 -0.002 0.000 0.366 172 S C 0.913 175.430 174.600 -0.140 0.000 0.993 172 S CA 1.350 59.492 58.200 -0.098 0.000 1.167 172 S CB -1.649 61.508 63.200 -0.072 0.000 0.909 172 S HN 1.511 nan 8.310 nan 0.000 0.478 173 G N -0.968 107.724 108.800 -0.180 0.000 2.245 173 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.264 173 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.264 173 G C 0.012 174.741 174.900 -0.286 0.000 0.985 173 G CA 0.544 45.494 45.100 -0.249 0.000 0.625 173 G HN 0.730 nan 8.290 nan 0.000 0.536 174 L N -0.291 120.789 121.223 -0.239 0.000 2.331 174 L HA 0.689 5.028 4.340 -0.002 0.000 0.275 174 L C 0.190 176.853 176.870 -0.345 0.000 1.022 174 L CA -1.448 53.267 54.840 -0.208 0.000 0.812 174 L CB 1.186 43.190 42.059 -0.091 0.000 1.257 174 L HN 0.050 nan 8.230 nan 0.000 0.435 175 Y N 0.199 120.309 120.300 -0.317 0.000 2.335 175 Y HA 0.487 5.036 4.550 -0.003 0.000 0.323 175 Y C 0.647 176.273 175.900 -0.458 0.000 1.224 175 Y CA -0.516 57.284 58.100 -0.500 0.000 1.241 175 Y CB 1.876 39.755 38.460 -0.968 0.000 1.235 175 Y HN 0.515 nan 8.280 nan 0.000 0.492 176 T N 1.799 116.372 114.554 0.032 0.000 2.952 176 T HA 0.702 5.051 4.350 -0.002 0.000 0.305 176 T C -1.346 173.502 174.700 0.246 0.000 1.064 176 T CA -0.848 61.351 62.100 0.166 0.000 1.008 176 T CB 1.344 70.284 68.868 0.120 0.000 1.078 176 T HN 0.757 nan 8.240 nan 0.000 0.459 177 L N 1.147 122.556 121.223 0.310 0.000 2.424 177 L HA 0.886 5.225 4.340 -0.002 0.000 0.258 177 L C -1.073 175.944 176.870 0.246 0.000 0.995 177 L CA -0.575 54.432 54.840 0.277 0.000 0.821 177 L CB 2.244 44.486 42.059 0.305 0.000 1.383 177 L HN 0.881 nan 8.230 nan 0.000 0.410 178 S N 1.758 117.627 115.700 0.283 0.000 2.503 178 S HA 0.709 5.177 4.470 -0.002 0.000 0.301 178 S C -1.051 173.808 174.600 0.432 0.000 1.087 178 S CA -0.360 58.024 58.200 0.306 0.000 1.042 178 S CB 1.714 65.051 63.200 0.228 0.000 1.043 178 S HN 0.746 nan 8.310 nan 0.000 0.489 179 S N 2.422 118.354 115.700 0.386 0.000 2.532 179 S HA 0.732 5.200 4.470 -0.002 0.000 0.299 179 S C -0.775 174.099 174.600 0.457 0.000 1.105 179 S CA -0.522 57.925 58.200 0.411 0.000 1.018 179 S CB 1.085 64.531 63.200 0.411 0.000 1.021 179 S HN 1.021 nan 8.310 nan 0.000 0.483 180 S N 2.871 118.733 115.700 0.271 0.000 2.600 180 S HA 0.869 5.337 4.470 -0.002 0.000 0.300 180 S C -0.962 173.402 174.600 -0.392 0.000 1.087 180 S CA -0.752 57.456 58.200 0.014 0.000 0.965 180 S CB 1.617 64.901 63.200 0.140 0.000 1.089 180 S HN 0.980 nan 8.310 nan 0.000 0.496 181 V N 1.276 120.748 119.914 -0.737 0.000 2.760 181 V HA 0.712 4.830 4.120 -0.002 0.000 0.309 181 V C -1.113 174.679 176.094 -0.503 0.000 1.077 181 V CA -0.147 61.661 62.300 -0.819 0.000 0.910 181 V CB 2.289 33.225 31.823 -1.478 0.000 1.008 181 V HN 1.141 nan 8.190 nan 0.000 0.424 182 T N 6.086 120.438 114.554 -0.336 0.000 2.770 182 T HA 0.686 5.035 4.350 -0.002 0.000 0.283 182 T C -0.519 174.069 174.700 -0.187 0.000 0.988 182 T CA -0.278 61.687 62.100 -0.226 0.000 0.957 182 T CB 1.262 70.048 68.868 -0.136 0.000 0.930 182 T HN 1.083 nan 8.240 nan 0.000 0.443 183 V N 1.717 121.537 119.914 -0.157 0.000 3.102 183 V HA 0.807 4.926 4.120 -0.002 0.000 0.312 183 V C -3.105 172.970 176.094 -0.031 0.000 1.135 183 V CA -3.407 58.844 62.300 -0.082 0.000 1.022 183 V CB 1.713 33.504 31.823 -0.053 0.000 1.056 183 V HN 0.452 nan 8.190 nan 0.000 0.436 184 P HA 0.242 nan 4.420 nan 0.000 0.267 184 P C 0.793 178.138 177.300 0.074 0.000 1.200 184 P CA 0.690 63.806 63.100 0.028 0.000 0.772 184 P CB 0.937 32.654 31.700 0.028 0.000 0.855 185 A N 2.580 125.447 122.820 0.079 0.000 2.032 185 A HA -0.212 4.106 4.320 -0.002 0.000 0.221 185 A C 2.085 179.759 177.584 0.150 0.000 1.165 185 A CA 2.244 54.363 52.037 0.137 0.000 0.645 185 A CB -1.480 17.580 19.000 0.101 0.000 0.807 185 A HN 0.553 nan 8.150 nan 0.000 0.453 186 S N 0.430 116.188 115.700 0.095 0.000 2.343 186 S HA -0.093 4.375 4.470 -0.002 0.000 0.219 186 S C -0.107 174.548 174.600 0.091 0.000 1.033 186 S CA 1.642 59.886 58.200 0.072 0.000 1.014 186 S CB -1.423 61.805 63.200 0.047 0.000 0.915 186 S HN 0.450 nan 8.310 nan 0.000 0.435 187 P HA -0.173 nan 4.420 nan 0.000 0.215 187 P C 1.275 178.697 177.300 0.203 0.000 1.157 187 P CA 1.116 64.291 63.100 0.125 0.000 0.874 187 P CB -0.218 31.550 31.700 0.113 0.000 0.790 188 W N 0.143 121.447 121.300 0.007 0.000 2.331 188 W HA -0.226 4.433 4.660 -0.001 0.000 0.291 188 W C 1.732 178.261 176.519 0.017 0.000 1.214 188 W CA 1.226 58.578 57.345 0.013 0.000 1.228 188 W CB -0.089 29.374 29.460 0.005 0.000 1.135 188 W HN -0.063 nan 8.180 nan 0.000 0.537 189 A N -0.374 122.418 122.820 -0.046 0.000 1.997 189 A HA -0.048 4.270 4.320 -0.002 0.000 0.212 189 A C 1.639 179.150 177.584 -0.122 0.000 1.178 189 A CA 1.167 53.087 52.037 -0.194 0.000 0.698 189 A CB -0.799 18.140 19.000 -0.103 0.000 0.842 189 A HN 0.217 nan 8.150 nan 0.000 0.458 190 S N -0.804 114.873 115.700 -0.039 0.000 2.588 190 S HA 0.444 4.913 4.470 -0.002 0.000 0.245 190 S C -0.240 174.359 174.600 -0.000 0.000 1.021 190 S CA 0.046 58.232 58.200 -0.023 0.000 1.006 190 S CB -0.173 63.024 63.200 -0.004 0.000 0.830 190 S HN 0.538 nan 8.310 nan 0.000 0.468 191 E N 0.272 120.477 120.200 0.009 0.000 2.478 191 E HA 0.522 4.871 4.350 -0.002 0.000 0.293 191 E C -1.130 175.517 176.600 0.079 0.000 1.011 191 E CA -0.678 55.748 56.400 0.044 0.000 0.834 191 E CB 1.200 30.939 29.700 0.065 0.000 1.226 191 E HN 0.311 nan 8.360 nan 0.000 0.419 192 A N 2.567 125.432 122.820 0.075 0.000 2.477 192 A HA 0.480 4.799 4.320 -0.002 0.000 0.246 192 A C -0.448 177.243 177.584 0.179 0.000 1.078 192 A CA -0.179 51.925 52.037 0.112 0.000 0.770 192 A CB 0.599 19.645 19.000 0.076 0.000 1.011 192 A HN 0.310 nan 8.150 nan 0.000 0.494 193 V N 2.942 123.016 119.914 0.267 0.000 2.444 193 V HA 0.559 4.677 4.120 -0.002 0.000 0.294 193 V C 0.034 176.317 176.094 0.315 0.000 1.022 193 V CA -0.276 62.219 62.300 0.325 0.000 0.850 193 V CB 1.718 33.783 31.823 0.403 0.000 0.992 193 V HN 0.973 nan 8.190 nan 0.000 0.426 194 T N 3.407 118.112 114.554 0.250 0.000 2.861 194 T HA 0.387 4.735 4.350 -0.002 0.000 0.287 194 T C -0.393 174.198 174.700 -0.181 0.000 1.003 194 T CA -0.425 61.718 62.100 0.071 0.000 0.977 194 T CB 1.411 70.289 68.868 0.017 0.000 0.996 194 T HN 0.953 nan 8.240 nan 0.000 0.448 195 c N 3.288 121.574 118.600 -0.522 0.000 2.295 195 c HA 0.717 5.286 4.570 -0.002 0.000 0.331 195 c C -0.219 173.543 174.090 -0.546 0.000 1.280 195 c CA -1.022 54.658 56.329 -1.081 0.000 1.746 195 c CB -1.235 40.312 42.510 -1.604 0.000 2.328 195 c HN 0.893 nan 8.230 nan 0.000 0.521 196 N N 2.906 121.322 118.700 -0.474 0.000 2.444 196 N HA 0.568 5.307 4.740 -0.002 0.000 0.262 196 N C -0.978 174.376 175.510 -0.261 0.000 0.974 196 N CA -0.473 52.413 53.050 -0.273 0.000 0.933 196 N CB 1.799 40.175 38.487 -0.184 0.000 1.137 196 N HN 0.638 nan 8.380 nan 0.000 0.498 197 V N 1.185 120.970 119.914 -0.215 0.000 2.459 197 V HA 0.798 4.916 4.120 -0.002 0.000 0.295 197 V C -0.125 175.886 176.094 -0.139 0.000 1.029 197 V CA -0.825 61.360 62.300 -0.192 0.000 0.874 197 V CB 1.255 32.957 31.823 -0.203 0.000 0.985 197 V HN 0.763 nan 8.190 nan 0.000 0.438 198 A N 3.177 125.923 122.820 -0.122 0.000 2.343 198 A HA 0.681 5.000 4.320 -0.002 0.000 0.316 198 A C -0.638 176.922 177.584 -0.041 0.000 1.104 198 A CA -0.491 51.500 52.037 -0.077 0.000 0.768 198 A CB 0.785 19.741 19.000 -0.073 0.000 1.213 198 A HN 0.991 nan 8.150 nan 0.000 0.456 199 H N 4.431 123.418 119.070 -0.140 0.000 2.675 199 H HA 0.268 4.823 4.556 -0.003 0.000 0.258 199 H C -2.264 173.015 175.328 -0.081 0.000 1.271 199 H CA -1.912 54.052 56.048 -0.141 0.000 1.462 199 H CB 1.487 31.165 29.762 -0.141 0.000 1.467 199 H HN 0.390 nan 8.280 nan 0.000 0.501 200 P HA -0.239 nan 4.420 nan 0.000 0.216 200 P C 1.483 178.599 177.300 -0.306 0.000 1.167 200 P CA 2.391 65.356 63.100 -0.225 0.000 0.914 200 P CB 0.156 31.757 31.700 -0.164 0.000 0.793 201 A N -0.349 122.179 122.820 -0.487 0.000 1.997 201 A HA -0.221 4.097 4.320 -0.002 0.000 0.221 201 A C 2.112 179.536 177.584 -0.267 0.000 1.172 201 A CA 2.520 54.334 52.037 -0.373 0.000 0.645 201 A CB -1.489 17.291 19.000 -0.367 0.000 0.813 201 A HN 0.394 nan 8.150 nan 0.000 0.454 202 S N -2.318 113.180 115.700 -0.336 0.000 2.568 202 S HA 0.313 4.782 4.470 -0.002 0.000 0.232 202 S C 0.528 175.114 174.600 -0.023 0.000 0.975 202 S CA 0.717 58.895 58.200 -0.037 0.000 0.949 202 S CB -0.304 63.019 63.200 0.205 0.000 0.829 202 S HN 0.757 nan 8.310 nan 0.000 0.479 203 S N 1.025 116.679 115.700 -0.078 0.000 3.581 203 S HA -0.132 4.336 4.470 -0.002 0.000 0.354 203 S C 0.115 174.703 174.600 -0.019 0.000 1.059 203 S CA 1.115 59.287 58.200 -0.047 0.000 1.060 203 S CB -2.228 60.954 63.200 -0.030 0.000 0.908 203 S HN 0.820 nan 8.310 nan 0.000 0.475 204 T N 1.659 116.211 114.554 -0.004 0.000 2.885 204 T HA 0.601 4.950 4.350 -0.002 0.000 0.285 204 T C -0.202 174.494 174.700 -0.006 0.000 1.019 204 T CA -0.742 61.365 62.100 0.013 0.000 1.010 204 T CB 1.829 70.729 68.868 0.054 0.000 1.022 204 T HN 0.139 nan 8.240 nan 0.000 0.466 205 K N 1.761 122.147 120.400 -0.023 0.000 2.507 205 K HA 0.656 4.974 4.320 -0.002 0.000 0.251 205 K C -1.522 175.046 176.600 -0.053 0.000 0.943 205 K CA -0.731 55.530 56.287 -0.044 0.000 0.794 205 K CB 2.419 34.892 32.500 -0.045 0.000 1.188 205 K HN 0.301 nan 8.250 nan 0.000 0.428 206 V N 2.454 122.322 119.914 -0.078 0.000 2.540 206 V HA 0.311 4.430 4.120 -0.002 0.000 0.302 206 V C -0.857 175.172 176.094 -0.109 0.000 1.035 206 V CA -0.923 61.326 62.300 -0.086 0.000 0.873 206 V CB 1.993 33.755 31.823 -0.101 0.000 0.992 206 V HN 0.691 nan 8.190 nan 0.000 0.428 207 D N 3.616 123.962 120.400 -0.090 0.000 2.344 207 D HA 0.433 5.071 4.640 -0.002 0.000 0.239 207 D C -0.479 175.771 176.300 -0.084 0.000 1.064 207 D CA -0.541 53.400 54.000 -0.099 0.000 0.829 207 D CB 2.396 43.155 40.800 -0.069 0.000 1.129 207 D HN 0.418 nan 8.370 nan 0.000 0.506 208 K N 2.071 122.406 120.400 -0.109 0.000 2.425 208 K HA 0.197 4.516 4.320 -0.002 0.000 0.259 208 K C -0.571 176.018 176.600 -0.020 0.000 0.978 208 K CA -0.739 55.512 56.287 -0.060 0.000 0.883 208 K CB 1.099 33.556 32.500 -0.073 0.000 1.110 208 K HN 0.086 nan 8.250 nan 0.000 0.436 209 K N 5.558 125.977 120.400 0.032 0.000 2.322 209 K HA 0.203 4.522 4.320 -0.002 0.000 0.283 209 K C -0.440 176.249 176.600 0.149 0.000 1.042 209 K CA -0.559 55.782 56.287 0.089 0.000 0.958 209 K CB 0.509 33.057 32.500 0.079 0.000 0.984 209 K HN 0.567 nan 8.250 nan 0.000 0.473 210 I N 6.309 127.026 120.570 0.244 0.000 2.301 210 I HA 0.100 4.268 4.170 -0.002 0.000 0.292 210 I C 0.194 176.553 176.117 0.403 0.000 1.046 210 I CA -0.624 60.866 61.300 0.317 0.000 1.282 210 I CB 0.491 38.709 38.000 0.363 0.000 1.409 210 I HN 0.315 nan 8.210 nan 0.000 0.484 211 V N 5.510 125.602 119.914 0.296 0.000 2.667 211 V HA 0.671 4.790 4.120 -0.002 0.000 0.308 211 V C -2.389 173.859 176.094 0.257 0.000 1.048 211 V CA -2.276 60.150 62.300 0.210 0.000 0.928 211 V CB 1.135 33.016 31.823 0.096 0.000 1.004 211 V HN 0.493 nan 8.190 nan 0.000 0.444 212 P HA 0.200 nan 4.420 nan 0.000 0.266 212 P C -0.002 177.381 177.300 0.139 0.000 1.193 212 P CA 0.123 63.323 63.100 0.167 0.000 0.770 212 P CB 0.393 32.041 31.700 -0.086 0.000 0.836 213 R N 0.000 120.595 120.500 0.158 0.000 2.786 213 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 213 R CA 0.000 56.163 56.100 0.105 0.000 0.921 213 R CB 0.000 30.361 30.300 0.102 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535