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 3pnw_1_V DATA FIRST_RESID 3 DATA SEQUENCE IQMTQSPSSL SASVGDRVTI TcRASQSVSS AVAWYQQKPG KAPKLLIYSA DATA SEQUENCE SSLYSGVPSR FSGSRSGTDF TLTISSLQPE DFATYYcQQH GPFYWLFTFG DATA SEQUENCE QGTKVEIKRT VAAPSVFIFP PSDSQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.135 176.117 0.030 0.000 1.063 3 I CA 0.000 61.321 61.300 0.034 0.000 1.566 3 I CB 0.000 38.012 38.000 0.019 0.000 1.214 4 Q N 4.534 124.355 119.800 0.035 0.000 2.337 4 Q HA 0.771 5.111 4.340 0.000 0.000 0.266 4 Q C -0.854 175.171 176.000 0.043 0.000 1.023 4 Q CA -0.731 55.097 55.803 0.042 0.000 0.829 4 Q CB 3.134 31.899 28.738 0.044 0.000 1.306 4 Q HN 0.543 nan 8.270 nan 0.000 0.449 5 M N 1.602 121.233 119.600 0.052 0.000 2.093 5 M HA 0.433 4.914 4.480 0.000 0.000 0.297 5 M C -1.083 175.264 176.300 0.078 0.000 0.938 5 M CA 0.062 55.395 55.300 0.055 0.000 0.920 5 M CB 1.982 34.605 32.600 0.039 0.000 1.517 5 M HN 0.601 nan 8.290 nan 0.000 0.427 6 T N 4.352 118.956 114.554 0.083 0.000 2.762 6 T HA 0.308 4.658 4.350 0.000 0.000 0.303 6 T C -0.552 174.216 174.700 0.113 0.000 0.977 6 T CA -0.341 61.814 62.100 0.092 0.000 0.961 6 T CB 0.359 69.276 68.868 0.081 0.000 0.944 6 T HN 0.681 nan 8.240 nan 0.000 0.481 7 Q N 3.160 123.035 119.800 0.125 0.000 2.296 7 Q HA 0.478 4.818 4.340 0.000 0.000 0.257 7 Q C -0.646 175.439 176.000 0.142 0.000 0.942 7 Q CA -0.536 55.361 55.803 0.157 0.000 0.939 7 Q CB 0.486 29.328 28.738 0.172 0.000 1.198 7 Q HN 0.734 nan 8.270 nan 0.000 0.429 8 S N 4.220 120.010 115.700 0.150 0.000 2.536 8 S HA 0.711 5.181 4.470 0.000 0.000 0.287 8 S C -2.743 171.923 174.600 0.109 0.000 1.101 8 S CA -1.516 56.752 58.200 0.114 0.000 0.950 8 S CB 1.770 65.026 63.200 0.092 0.000 1.056 8 S HN 0.518 nan 8.310 nan 0.000 0.481 9 P HA 0.249 nan 4.420 nan 0.000 0.276 9 P C 0.844 178.196 177.300 0.087 0.000 1.244 9 P CA -0.572 62.574 63.100 0.076 0.000 0.801 9 P CB 0.909 32.645 31.700 0.061 0.000 1.006 10 S N -0.171 115.576 115.700 0.079 0.000 2.461 10 S HA 0.024 4.494 4.470 0.000 0.000 0.228 10 S C 0.795 175.440 174.600 0.076 0.000 1.005 10 S CA 0.526 58.773 58.200 0.078 0.000 0.942 10 S CB -0.665 62.577 63.200 0.070 0.000 0.776 10 S HN 0.711 nan 8.310 nan 0.000 0.514 11 S N -0.121 115.625 115.700 0.076 0.000 2.536 11 S HA 0.708 5.178 4.470 0.000 0.000 0.271 11 S C -1.221 173.433 174.600 0.090 0.000 1.134 11 S CA -0.646 57.606 58.200 0.087 0.000 0.897 11 S CB 1.727 64.973 63.200 0.076 0.000 1.094 11 S HN 1.007 nan 8.310 nan 0.000 0.473 12 L N 1.882 123.174 121.223 0.114 0.000 2.493 12 L HA 0.874 5.214 4.340 0.000 0.000 0.265 12 L C -1.107 175.858 176.870 0.159 0.000 0.954 12 L CA -0.140 54.769 54.840 0.115 0.000 0.844 12 L CB 1.288 43.404 42.059 0.094 0.000 1.302 12 L HN 1.034 nan 8.230 nan 0.000 0.405 13 S N 3.435 119.228 115.700 0.154 0.000 2.532 13 S HA 0.865 5.335 4.470 0.000 0.000 0.318 13 S C 0.146 174.845 174.600 0.166 0.000 1.083 13 S CA 0.174 58.486 58.200 0.186 0.000 1.131 13 S CB 1.126 64.451 63.200 0.208 0.000 0.973 13 S HN 1.369 nan 8.310 nan 0.000 0.468 14 A N 2.655 125.607 122.820 0.220 0.000 2.347 14 A HA 0.937 5.258 4.320 0.000 0.000 0.301 14 A C 0.152 177.876 177.584 0.233 0.000 1.163 14 A CA -0.736 51.421 52.037 0.201 0.000 0.860 14 A CB 1.067 20.173 19.000 0.177 0.000 1.367 14 A HN 0.735 nan 8.150 nan 0.000 0.461 15 S N -1.028 114.782 115.700 0.184 0.000 2.689 15 S HA 0.644 5.114 4.470 0.000 0.000 0.306 15 S C -0.408 174.343 174.600 0.252 0.000 1.104 15 S CA -0.633 57.667 58.200 0.168 0.000 0.973 15 S CB 0.964 64.196 63.200 0.053 0.000 1.121 15 S HN 0.918 nan 8.310 nan 0.000 0.523 16 V N 1.857 121.914 119.914 0.239 0.000 2.599 16 V HA 0.479 4.599 4.120 0.000 0.000 0.300 16 V C 1.631 177.767 176.094 0.069 0.000 1.034 16 V CA 1.490 63.897 62.300 0.179 0.000 1.115 16 V CB -0.222 31.694 31.823 0.154 0.000 0.934 16 V HN 1.565 nan 8.190 nan 0.000 0.485 17 G N 3.842 112.654 108.800 0.020 0.000 2.238 17 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 17 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 17 G C -0.071 174.811 174.900 -0.030 0.000 0.996 17 G CA -0.078 45.015 45.100 -0.011 0.000 0.632 17 G HN 0.648 nan 8.290 nan 0.000 0.503 18 D N 0.492 120.880 120.400 -0.021 0.000 2.341 18 D HA 0.420 5.060 4.640 0.000 0.000 0.245 18 D C 0.761 177.009 176.300 -0.086 0.000 1.106 18 D CA -0.178 53.802 54.000 -0.035 0.000 0.905 18 D CB 0.779 41.578 40.800 -0.002 0.000 1.202 18 D HN 0.389 nan 8.370 nan 0.000 0.426 19 R N 1.680 122.130 120.500 -0.084 0.000 2.216 19 R HA 0.355 4.695 4.340 0.000 0.000 0.332 19 R C -1.335 174.893 176.300 -0.120 0.000 1.056 19 R CA -0.394 55.636 56.100 -0.117 0.000 0.901 19 R CB 0.350 30.592 30.300 -0.096 0.000 1.039 19 R HN 0.146 nan 8.270 nan 0.000 0.456 20 V N 4.300 124.110 119.914 -0.173 0.000 2.448 20 V HA 0.328 4.448 4.120 0.000 0.000 0.295 20 V C -0.368 175.602 176.094 -0.206 0.000 1.025 20 V CA -0.490 61.707 62.300 -0.172 0.000 0.859 20 V CB 2.179 33.878 31.823 -0.206 0.000 0.988 20 V HN 0.825 nan 8.190 nan 0.000 0.431 21 T N 6.452 120.912 114.554 -0.156 0.000 2.812 21 T HA 0.651 5.001 4.350 0.000 0.000 0.282 21 T C -0.377 174.245 174.700 -0.131 0.000 0.990 21 T CA -0.194 61.805 62.100 -0.169 0.000 0.960 21 T CB 1.095 69.889 68.868 -0.123 0.000 0.948 21 T HN 0.365 nan 8.240 nan 0.000 0.438 22 I N 2.752 123.214 120.570 -0.180 0.000 2.377 22 I HA 0.419 4.589 4.170 0.000 0.000 0.293 22 I C 0.169 176.315 176.117 0.047 0.000 0.987 22 I CA -0.663 60.604 61.300 -0.055 0.000 1.185 22 I CB 1.810 39.786 38.000 -0.039 0.000 1.341 22 I HN 0.502 nan 8.210 nan 0.000 0.455 23 T N 4.280 118.945 114.554 0.185 0.000 2.829 23 T HA 0.372 4.722 4.350 0.000 0.000 0.280 23 T C -0.830 174.082 174.700 0.354 0.000 0.999 23 T CA -0.378 61.883 62.100 0.268 0.000 0.983 23 T CB 1.332 70.290 68.868 0.149 0.000 0.968 23 T HN 0.509 nan 8.240 nan 0.000 0.446 24 c N 2.691 121.551 118.600 0.433 0.000 2.319 24 c HA 0.773 5.343 4.570 0.000 0.000 0.323 24 c C 0.406 174.651 174.090 0.258 0.000 1.277 24 c CA -0.738 55.761 56.329 0.284 0.000 1.517 24 c CB 0.406 42.991 42.510 0.125 0.000 2.206 24 c HN 0.817 nan 8.230 nan 0.000 0.486 25 R N 2.423 123.029 120.500 0.178 0.000 2.494 25 R HA 0.852 5.192 4.340 0.000 0.000 0.305 25 R C -0.302 176.069 176.300 0.118 0.000 0.959 25 R CA 0.094 56.287 56.100 0.154 0.000 0.864 25 R CB 1.220 31.588 30.300 0.113 0.000 1.159 25 R HN 1.065 nan 8.270 nan 0.000 0.446 26 A N 2.086 124.978 122.820 0.121 0.000 2.306 26 A HA 0.500 4.820 4.320 0.000 0.000 0.330 26 A C 1.390 179.017 177.584 0.072 0.000 1.146 26 A CA -0.012 52.072 52.037 0.079 0.000 0.827 26 A CB 1.351 20.388 19.000 0.062 0.000 1.178 26 A HN 1.210 nan 8.150 nan 0.000 0.490 27 S N 0.514 116.248 115.700 0.056 0.000 2.345 27 S HA -0.041 4.429 4.470 0.000 0.000 0.220 27 S C 0.726 175.359 174.600 0.054 0.000 1.031 27 S CA 1.271 59.501 58.200 0.051 0.000 0.996 27 S CB -0.273 62.953 63.200 0.044 0.000 0.882 27 S HN 0.727 nan 8.310 nan 0.000 0.445 28 Q N 1.151 120.985 119.800 0.057 0.000 2.307 28 Q HA 0.697 5.037 4.340 0.000 0.000 0.262 28 Q C -0.579 175.463 176.000 0.069 0.000 0.961 28 Q CA -0.572 55.273 55.803 0.070 0.000 0.882 28 Q CB 1.760 30.548 28.738 0.083 0.000 1.264 28 Q HN 0.564 nan 8.270 nan 0.000 0.446 29 S N 0.696 116.449 115.700 0.088 0.000 2.654 29 S HA 0.727 5.197 4.470 0.000 0.000 0.283 29 S C 0.068 174.715 174.600 0.078 0.000 1.180 29 S CA -0.641 57.625 58.200 0.111 0.000 1.021 29 S CB 1.231 64.515 63.200 0.140 0.000 1.018 29 S HN 0.676 nan 8.310 nan 0.000 0.532 30 V N -0.523 119.450 119.914 0.097 0.000 2.919 30 V HA 0.875 4.995 4.120 0.000 0.000 0.316 30 V C 1.132 177.289 176.094 0.105 0.000 1.077 30 V CA -0.160 62.150 62.300 0.017 0.000 0.977 30 V CB 0.751 32.516 31.823 -0.096 0.000 1.039 30 V HN 0.891 nan 8.190 nan 0.000 0.441 31 S N 2.126 117.843 115.700 0.028 0.000 2.365 31 S HA -0.140 4.330 4.470 0.000 0.000 0.221 31 S C 1.696 176.379 174.600 0.139 0.000 1.037 31 S CA 2.954 61.189 58.200 0.057 0.000 1.060 31 S CB -0.565 62.633 63.200 -0.003 0.000 0.974 31 S HN 1.901 nan 8.310 nan 0.000 0.427 32 S N -2.075 113.676 115.700 0.085 0.000 2.615 32 S HA 0.590 5.060 4.470 0.000 0.000 0.277 32 S C 0.757 175.341 174.600 -0.027 0.000 1.068 32 S CA 0.731 58.995 58.200 0.107 0.000 1.315 32 S CB -0.281 62.966 63.200 0.078 0.000 1.193 32 S HN 1.101 nan 8.310 nan 0.000 0.656 33 A N 2.130 124.895 122.820 -0.093 0.000 3.052 33 A HA 0.617 4.937 4.320 0.000 0.000 0.266 33 A C -0.109 177.327 177.584 -0.247 0.000 1.855 33 A CA -0.098 51.864 52.037 -0.125 0.000 1.473 33 A CB -0.833 18.113 19.000 -0.090 0.000 1.038 33 A HN 0.472 nan 8.150 nan 0.000 0.619 34 V N 0.873 120.586 119.914 -0.335 0.000 2.531 34 V HA 0.715 4.835 4.120 0.000 0.000 0.301 34 V C 0.306 176.223 176.094 -0.295 0.000 1.034 34 V CA -0.202 61.806 62.300 -0.487 0.000 0.865 34 V CB 1.492 32.710 31.823 -1.009 0.000 0.995 34 V HN 0.824 nan 8.190 nan 0.000 0.424 35 A N 3.971 126.578 122.820 -0.355 0.000 2.384 35 A HA 0.948 5.268 4.320 0.000 0.000 0.312 35 A C -1.851 175.391 177.584 -0.570 0.000 1.113 35 A CA -0.583 51.260 52.037 -0.325 0.000 0.779 35 A CB 1.280 20.084 19.000 -0.326 0.000 1.307 35 A HN 0.788 nan 8.150 nan 0.000 0.436 36 W N 0.053 121.155 121.300 -0.331 0.000 2.656 36 W HA 0.662 5.322 4.660 0.000 0.000 0.327 36 W C -1.251 175.046 176.519 -0.369 0.000 1.041 36 W CA 0.046 57.286 57.345 -0.174 0.000 1.229 36 W CB 1.452 30.926 29.460 0.024 0.000 1.397 36 W HN 0.607 nan 8.180 nan 0.000 0.479 37 Y N 0.934 121.474 120.300 0.399 0.000 2.562 37 Y HA 0.455 5.005 4.550 0.000 0.000 0.343 37 Y C -0.003 176.043 175.900 0.243 0.000 1.025 37 Y CA -1.431 56.821 58.100 0.253 0.000 1.082 37 Y CB 1.947 40.515 38.460 0.181 0.000 1.264 37 Y HN 0.293 nan 8.280 nan 0.000 0.478 38 Q N 2.151 122.080 119.800 0.215 0.000 2.337 38 Q HA 0.417 4.757 4.340 0.000 0.000 0.266 38 Q C -1.605 174.371 176.000 -0.040 0.000 1.023 38 Q CA -0.845 54.879 55.803 -0.132 0.000 0.829 38 Q CB 2.020 30.631 28.738 -0.211 0.000 1.306 38 Q HN 0.818 nan 8.270 nan 0.000 0.449 39 Q N 3.092 122.833 119.800 -0.097 0.000 2.323 39 Q HA 0.408 4.748 4.340 0.000 0.000 0.271 39 Q C -1.590 174.384 176.000 -0.044 0.000 1.048 39 Q CA -0.558 55.239 55.803 -0.010 0.000 0.792 39 Q CB 1.827 30.636 28.738 0.119 0.000 1.280 39 Q HN 0.510 nan 8.270 nan 0.000 0.441 40 K N 3.185 123.574 120.400 -0.019 0.000 2.166 40 K HA 0.531 4.851 4.320 0.000 0.000 0.245 40 K C -2.528 174.081 176.600 0.015 0.000 0.967 40 K CA -2.072 54.216 56.287 0.001 0.000 0.863 40 K CB 1.288 33.793 32.500 0.009 0.000 1.107 40 K HN 0.414 nan 8.250 nan 0.000 0.436 41 P HA -0.044 nan 4.420 nan 0.000 0.261 41 P C 0.381 177.689 177.300 0.013 0.000 1.183 41 P CA 0.874 63.989 63.100 0.025 0.000 0.761 41 P CB 0.317 32.036 31.700 0.031 0.000 0.785 42 G N 1.406 110.210 108.800 0.007 0.000 2.155 42 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 42 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 42 G C 0.087 174.981 174.900 -0.010 0.000 0.983 42 G CA 0.058 45.157 45.100 -0.002 0.000 0.676 42 G HN 0.521 nan 8.290 nan 0.000 0.528 43 K N -0.283 120.110 120.400 -0.011 0.000 2.395 43 K HA 0.797 5.117 4.320 0.000 0.000 0.247 43 K C 0.388 176.967 176.600 -0.034 0.000 0.973 43 K CA -0.109 56.167 56.287 -0.018 0.000 0.828 43 K CB 2.001 34.496 32.500 -0.008 0.000 1.272 43 K HN 0.600 nan 8.250 nan 0.000 0.439 44 A N 2.373 125.166 122.820 -0.046 0.000 2.366 44 A HA 0.450 4.770 4.320 0.000 0.000 0.249 44 A C -2.145 175.395 177.584 -0.073 0.000 1.084 44 A CA -0.866 51.124 52.037 -0.078 0.000 0.794 44 A CB -0.630 18.322 19.000 -0.081 0.000 1.034 44 A HN 0.340 nan 8.150 nan 0.000 0.491 45 P HA 0.301 nan 4.420 nan 0.000 0.270 45 P C -0.577 176.712 177.300 -0.019 0.000 1.223 45 P CA -0.268 62.784 63.100 -0.080 0.000 0.785 45 P CB 0.484 32.040 31.700 -0.240 0.000 0.923 46 K N 1.148 121.597 120.400 0.081 0.000 2.345 46 K HA 0.373 4.693 4.320 0.000 0.000 0.255 46 K C -0.460 176.259 176.600 0.199 0.000 0.934 46 K CA -1.014 55.332 56.287 0.098 0.000 0.801 46 K CB 1.410 33.942 32.500 0.054 0.000 1.137 46 K HN 0.420 nan 8.250 nan 0.000 0.424 47 L N 3.702 124.988 121.223 0.106 0.000 2.462 47 L HA 0.248 4.588 4.340 0.000 0.000 0.272 47 L C 0.551 177.402 176.870 -0.033 0.000 1.166 47 L CA 0.562 55.365 54.840 -0.061 0.000 0.880 47 L CB -0.187 41.612 42.059 -0.433 0.000 1.142 47 L HN 0.796 nan 8.230 nan 0.000 0.473 48 L N 5.017 126.232 121.223 -0.013 0.000 2.453 48 L HA 0.304 4.644 4.340 0.000 0.000 0.190 48 L C 0.009 176.952 176.870 0.121 0.000 1.093 48 L CA -0.025 54.825 54.840 0.015 0.000 0.834 48 L CB 0.079 42.121 42.059 -0.027 0.000 1.090 48 L HN 0.422 nan 8.230 nan 0.000 0.489 49 I N -0.160 120.497 120.570 0.145 0.000 2.545 49 I HA 0.288 4.458 4.170 0.000 0.000 0.292 49 I C -1.067 175.152 176.117 0.171 0.000 1.040 49 I CA -0.644 60.760 61.300 0.173 0.000 1.068 49 I CB 1.699 39.840 38.000 0.236 0.000 1.251 49 I HN 0.049 nan 8.210 nan 0.000 0.424 50 Y N 1.367 121.703 120.300 0.061 0.000 2.536 50 Y HA 0.597 5.147 4.550 0.000 0.000 0.347 50 Y C 0.504 176.432 175.900 0.046 0.000 1.000 50 Y CA -1.621 56.485 58.100 0.010 0.000 1.051 50 Y CB 1.469 39.931 38.460 0.002 0.000 1.259 50 Y HN 0.583 nan 8.280 nan 0.000 0.468 51 S N 1.227 116.972 115.700 0.076 0.000 3.631 51 S HA -0.045 4.425 4.470 0.000 0.000 0.366 51 S C 0.926 175.537 174.600 0.018 0.000 0.993 51 S CA 1.424 59.639 58.200 0.024 0.000 1.167 51 S CB -1.860 61.368 63.200 0.046 0.000 0.909 51 S HN 2.282 nan 8.310 nan 0.000 0.478 52 A N -0.788 122.079 122.820 0.079 0.000 1.470 52 A HA -0.325 3.995 4.320 0.000 0.000 0.224 52 A C 1.677 179.381 177.584 0.201 0.000 0.453 52 A CA 2.159 54.350 52.037 0.257 0.000 1.102 52 A CB -2.219 17.006 19.000 0.375 0.000 1.462 52 A HN 2.081 nan 8.150 nan 0.000 0.719 53 S N -1.583 114.145 115.700 0.046 0.000 2.687 53 S HA 0.538 5.009 4.470 0.000 0.000 0.247 53 S C 0.344 174.875 174.600 -0.115 0.000 1.050 53 S CA 0.994 59.190 58.200 -0.007 0.000 1.063 53 S CB 0.261 63.462 63.200 0.001 0.000 1.039 53 S HN 1.144 nan 8.310 nan 0.000 0.580 54 S N 2.819 118.333 115.700 -0.310 0.000 2.499 54 S HA 0.517 4.987 4.470 0.000 0.000 0.275 54 S C -0.492 173.883 174.600 -0.374 0.000 1.257 54 S CA -0.486 57.399 58.200 -0.526 0.000 1.050 54 S CB 0.843 63.353 63.200 -1.150 0.000 0.937 54 S HN 0.455 nan 8.310 nan 0.000 0.490 55 L N 4.896 126.068 121.223 -0.085 0.000 2.367 55 L HA 0.335 4.675 4.340 0.000 0.000 0.275 55 L C -0.375 176.663 176.870 0.280 0.000 1.129 55 L CA -0.232 54.663 54.840 0.092 0.000 0.839 55 L CB -0.013 42.092 42.059 0.077 0.000 1.133 55 L HN 0.636 nan 8.230 nan 0.000 0.453 56 Y N 3.648 124.074 120.300 0.209 0.000 2.397 56 Y HA 0.161 4.711 4.550 0.000 0.000 0.335 56 Y C 0.870 176.838 175.900 0.114 0.000 1.213 56 Y CA -0.272 57.965 58.100 0.228 0.000 1.391 56 Y CB 0.681 39.225 38.460 0.140 0.000 1.293 56 Y HN 0.727 nan 8.280 nan 0.000 0.557 57 S N 3.890 119.215 115.700 -0.625 0.000 2.784 57 S HA 0.220 4.690 4.470 0.000 0.000 0.322 57 S C 1.010 175.355 174.600 -0.424 0.000 1.234 57 S CA 1.420 59.294 58.200 -0.542 0.000 1.064 57 S CB -0.764 62.063 63.200 -0.622 0.000 0.787 57 S HN 1.352 nan 8.310 nan 0.000 0.506 58 G N 2.252 110.948 108.800 -0.173 0.000 2.179 58 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 58 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 58 G C 0.139 175.027 174.900 -0.020 0.000 0.977 58 G CA 0.016 45.069 45.100 -0.079 0.000 0.641 58 G HN 0.769 nan 8.290 nan 0.000 0.533 59 V N 2.517 122.428 119.914 -0.005 0.000 2.488 59 V HA 0.389 4.509 4.120 0.000 0.000 0.277 59 V C -1.091 175.047 176.094 0.073 0.000 1.046 59 V CA -1.250 61.051 62.300 0.001 0.000 0.986 59 V CB 1.049 32.859 31.823 -0.021 0.000 0.989 59 V HN 0.156 nan 8.190 nan 0.000 0.475 60 P HA 0.115 nan 4.420 nan 0.000 0.266 60 P C 0.870 178.307 177.300 0.228 0.000 1.193 60 P CA 0.485 63.710 63.100 0.209 0.000 0.770 60 P CB 0.536 32.417 31.700 0.301 0.000 0.836 61 S N 2.811 118.584 115.700 0.123 0.000 2.474 61 S HA -0.184 4.286 4.470 0.000 0.000 0.235 61 S C 1.617 176.247 174.600 0.050 0.000 0.997 61 S CA 1.033 59.280 58.200 0.079 0.000 0.949 61 S CB -0.758 62.464 63.200 0.037 0.000 0.766 61 S HN 0.585 nan 8.310 nan 0.000 0.517 62 R N -0.609 119.906 120.500 0.026 0.000 2.285 62 R HA 0.121 4.461 4.340 0.000 0.000 0.213 62 R C -0.531 175.620 176.300 -0.248 0.000 1.068 62 R CA 0.180 56.206 56.100 -0.122 0.000 1.004 62 R CB -0.568 29.616 30.300 -0.194 0.000 0.873 62 R HN 0.338 nan 8.270 nan 0.000 0.467 63 F N 2.148 122.063 119.950 -0.058 0.000 2.410 63 F HA 0.255 4.782 4.527 0.000 0.000 0.348 63 F C 0.351 176.099 175.800 -0.087 0.000 1.106 63 F CA -0.136 57.816 58.000 -0.081 0.000 1.163 63 F CB 1.512 40.492 39.000 -0.033 0.000 1.129 63 F HN 0.079 nan 8.300 nan 0.000 0.516 64 S N 1.280 116.985 115.700 0.008 0.000 2.536 64 S HA 0.854 5.324 4.470 0.000 0.000 0.271 64 S C -0.669 173.866 174.600 -0.108 0.000 1.134 64 S CA -0.956 57.221 58.200 -0.039 0.000 0.897 64 S CB 1.592 64.754 63.200 -0.064 0.000 1.094 64 S HN 0.906 nan 8.310 nan 0.000 0.473 65 G N 0.255 109.011 108.800 -0.073 0.000 2.495 65 G HA2 0.683 4.643 3.960 0.000 0.000 0.318 65 G HA3 0.683 4.643 3.960 0.000 0.000 0.318 65 G C -0.907 173.997 174.900 0.007 0.000 1.257 65 G CA -0.622 44.434 45.100 -0.073 0.000 0.962 65 G HN 0.800 nan 8.290 nan 0.000 0.483 66 S N -0.544 115.178 115.700 0.036 0.000 2.740 66 S HA 0.873 5.343 4.470 0.000 0.000 0.300 66 S C -0.978 173.647 174.600 0.041 0.000 1.147 66 S CA -0.833 57.383 58.200 0.025 0.000 0.871 66 S CB 1.516 64.696 63.200 -0.034 0.000 1.173 66 S HN 1.021 nan 8.310 nan 0.000 0.510 67 R N 0.186 120.622 120.500 -0.107 0.000 2.867 67 R HA 0.622 4.962 4.340 0.000 0.000 0.288 67 R C -1.181 174.939 176.300 -0.301 0.000 1.360 67 R CA -0.312 55.551 56.100 -0.395 0.000 1.042 67 R CB 0.142 30.092 30.300 -0.583 0.000 1.287 67 R HN 0.505 nan 8.270 nan 0.000 0.404 68 S N 1.998 117.543 115.700 -0.258 0.000 2.520 68 S HA 0.711 5.181 4.470 0.000 0.000 0.324 68 S C 1.060 175.554 174.600 -0.178 0.000 1.069 68 S CA -0.198 57.899 58.200 -0.171 0.000 1.121 68 S CB 0.648 63.787 63.200 -0.101 0.000 0.971 68 S HN 1.441 nan 8.310 nan 0.000 0.463 69 G N 2.243 110.942 108.800 -0.168 0.000 2.536 69 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 69 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 69 G C 1.364 176.176 174.900 -0.147 0.000 1.152 69 G CA 1.437 46.465 45.100 -0.119 0.000 0.970 69 G HN 1.886 nan 8.290 nan 0.000 0.549 70 T N -1.127 113.387 114.554 -0.067 0.000 3.067 70 T HA 0.263 4.613 4.350 0.000 0.000 0.261 70 T C 0.500 175.216 174.700 0.027 0.000 1.110 70 T CA 1.638 63.742 62.100 0.006 0.000 1.113 70 T CB -0.000 68.895 68.868 0.046 0.000 0.917 70 T HN 0.469 nan 8.240 nan 0.000 0.499 71 D N 0.942 121.305 120.400 -0.061 0.000 2.225 71 D HA 0.480 5.120 4.640 0.000 0.000 0.248 71 D C -1.160 175.071 176.300 -0.116 0.000 1.096 71 D CA -0.458 53.551 54.000 0.016 0.000 0.863 71 D CB 0.862 41.676 40.800 0.023 0.000 1.156 71 D HN 0.264 nan 8.370 nan 0.000 0.450 72 F N 0.767 120.812 119.950 0.158 0.000 2.467 72 F HA 0.321 4.848 4.527 0.000 0.000 0.336 72 F C 0.813 176.834 175.800 0.369 0.000 1.123 72 F CA -0.704 57.445 58.000 0.249 0.000 0.964 72 F CB 1.753 40.919 39.000 0.276 0.000 1.136 72 F HN 0.048 nan 8.300 nan 0.000 0.447 73 T N 1.531 116.288 114.554 0.340 0.000 2.888 73 T HA 0.709 5.059 4.350 0.000 0.000 0.284 73 T C -1.164 173.341 174.700 -0.325 0.000 1.017 73 T CA -0.827 61.314 62.100 0.069 0.000 1.022 73 T CB 1.922 70.770 68.868 -0.032 0.000 1.013 73 T HN 0.428 nan 8.240 nan 0.000 0.465 74 L N 2.215 122.944 121.223 -0.824 0.000 2.313 74 L HA 0.659 4.999 4.340 0.000 0.000 0.283 74 L C -0.562 175.987 176.870 -0.535 0.000 1.013 74 L CA -0.027 54.207 54.840 -1.010 0.000 0.816 74 L CB 1.725 42.805 42.059 -1.632 0.000 1.236 74 L HN 0.948 nan 8.230 nan 0.000 0.419 75 T N 6.382 120.706 114.554 -0.384 0.000 2.809 75 T HA 0.566 4.916 4.350 0.000 0.000 0.284 75 T C -0.136 174.345 174.700 -0.366 0.000 0.992 75 T CA -0.150 61.762 62.100 -0.313 0.000 0.957 75 T CB 0.784 69.521 68.868 -0.218 0.000 0.942 75 T HN 0.416 nan 8.240 nan 0.000 0.439 76 I N 3.028 123.328 120.570 -0.450 0.000 2.307 76 I HA 0.178 4.348 4.170 0.000 0.000 0.289 76 I C 1.650 177.549 176.117 -0.365 0.000 1.021 76 I CA -0.589 60.365 61.300 -0.577 0.000 1.224 76 I CB 1.357 38.920 38.000 -0.728 0.000 1.376 76 I HN 0.743 nan 8.210 nan 0.000 0.470 77 S N 2.932 118.453 115.700 -0.299 0.000 2.383 77 S HA -0.083 4.387 4.470 0.000 0.000 0.227 77 S C 0.938 175.437 174.600 -0.169 0.000 1.026 77 S CA 0.404 58.487 58.200 -0.195 0.000 0.981 77 S CB 0.040 63.149 63.200 -0.150 0.000 0.818 77 S HN 0.596 nan 8.310 nan 0.000 0.472 78 S N 0.487 116.071 115.700 -0.194 0.000 2.737 78 S HA 0.525 4.995 4.470 0.000 0.000 0.269 78 S C -1.155 173.334 174.600 -0.185 0.000 1.150 78 S CA -0.809 57.302 58.200 -0.147 0.000 1.077 78 S CB 0.757 63.898 63.200 -0.099 0.000 1.075 78 S HN 0.346 nan 8.310 nan 0.000 0.476 79 L N 5.003 126.115 121.223 -0.185 0.000 2.367 79 L HA 0.497 4.837 4.340 0.000 0.000 0.275 79 L C 0.057 176.826 176.870 -0.168 0.000 1.129 79 L CA 0.766 55.450 54.840 -0.260 0.000 0.839 79 L CB 0.846 42.729 42.059 -0.293 0.000 1.133 79 L HN 0.640 nan 8.230 nan 0.000 0.453 80 Q N 5.845 125.537 119.800 -0.181 0.000 2.241 80 Q HA 0.406 4.746 4.340 0.000 0.000 0.262 80 Q C -1.798 174.214 176.000 0.020 0.000 1.014 80 Q CA -2.018 53.763 55.803 -0.037 0.000 0.885 80 Q CB 0.977 29.713 28.738 -0.003 0.000 1.311 80 Q HN 0.359 nan 8.270 nan 0.000 0.461 81 P HA -0.174 nan 4.420 nan 0.000 0.219 81 P C 0.826 178.312 177.300 0.311 0.000 1.146 81 P CA 1.306 64.623 63.100 0.362 0.000 0.808 81 P CB 0.314 32.135 31.700 0.202 0.000 0.779 82 E N -0.769 119.529 120.200 0.163 0.000 2.482 82 E HA -0.114 4.236 4.350 0.000 0.000 0.196 82 E C 0.451 177.133 176.600 0.135 0.000 1.047 82 E CA 0.811 57.297 56.400 0.143 0.000 0.869 82 E CB -0.670 29.099 29.700 0.115 0.000 0.836 82 E HN 0.245 nan 8.360 nan 0.000 0.520 83 D N 0.503 120.922 120.400 0.032 0.000 2.348 83 D HA 0.039 4.679 4.640 0.000 0.000 0.211 83 D C -0.252 176.030 176.300 -0.031 0.000 0.998 83 D CA 0.134 54.150 54.000 0.025 0.000 0.873 83 D CB -0.214 40.478 40.800 -0.181 0.000 0.925 83 D HN 0.128 nan 8.370 nan 0.000 0.524 84 F N 1.369 121.426 119.950 0.179 0.000 2.494 84 F HA 0.416 4.943 4.527 0.000 0.000 0.369 84 F C 0.926 176.797 175.800 0.118 0.000 1.098 84 F CA -0.259 57.834 58.000 0.155 0.000 1.154 84 F CB 0.305 39.360 39.000 0.091 0.000 1.103 84 F HN -0.167 nan 8.300 nan 0.000 0.549 85 A N 1.745 124.710 122.820 0.241 0.000 2.438 85 A HA 0.716 5.036 4.320 0.000 0.000 0.301 85 A C -0.926 176.648 177.584 -0.018 0.000 1.101 85 A CA -0.914 51.140 52.037 0.028 0.000 0.621 85 A CB 0.633 19.530 19.000 -0.172 0.000 1.350 85 A HN 0.325 nan 8.150 nan 0.000 0.496 86 T N 0.961 115.419 114.554 -0.161 0.000 2.829 86 T HA 0.640 4.990 4.350 0.000 0.000 0.282 86 T C -1.392 173.073 174.700 -0.391 0.000 0.990 86 T CA 0.335 62.333 62.100 -0.170 0.000 1.028 86 T CB 0.287 69.064 68.868 -0.152 0.000 0.951 86 T HN 0.347 nan 8.240 nan 0.000 0.460 87 Y N 1.505 121.737 120.300 -0.114 0.000 2.409 87 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 87 Y C -0.608 175.239 175.900 -0.088 0.000 1.033 87 Y CA -1.054 57.079 58.100 0.055 0.000 1.094 87 Y CB 1.304 39.892 38.460 0.213 0.000 1.210 87 Y HN 0.572 nan 8.280 nan 0.000 0.456 88 Y N 1.186 121.756 120.300 0.449 0.000 2.425 88 Y HA 0.520 5.070 4.550 0.000 0.000 0.344 88 Y C 0.028 176.064 175.900 0.226 0.000 0.969 88 Y CA -1.498 56.801 58.100 0.332 0.000 1.052 88 Y CB 1.406 40.026 38.460 0.268 0.000 1.215 88 Y HN 0.795 nan 8.280 nan 0.000 0.451 89 c N 1.564 120.158 118.600 -0.010 0.000 2.382 89 c HA 0.788 5.358 4.570 0.000 0.000 0.363 89 c C -0.419 173.595 174.090 -0.128 0.000 1.213 89 c CA -0.578 55.375 56.329 -0.625 0.000 2.363 89 c CB 1.105 42.896 42.510 -1.198 0.000 2.397 89 c HN 0.924 nan 8.230 nan 0.000 0.573 90 Q N 1.293 120.916 119.800 -0.296 0.000 2.305 90 Q HA 0.432 4.772 4.340 0.000 0.000 0.271 90 Q C -1.482 174.321 176.000 -0.328 0.000 1.046 90 Q CA -0.123 55.506 55.803 -0.290 0.000 0.798 90 Q CB 1.791 30.453 28.738 -0.127 0.000 1.286 90 Q HN 0.953 nan 8.270 nan 0.000 0.435 91 Q N 3.070 122.686 119.800 -0.307 0.000 2.312 91 Q HA 0.264 4.604 4.340 0.000 0.000 0.263 91 Q C -1.567 174.295 176.000 -0.230 0.000 0.995 91 Q CA -0.629 55.009 55.803 -0.275 0.000 0.853 91 Q CB 1.395 29.980 28.738 -0.256 0.000 1.300 91 Q HN 0.731 nan 8.270 nan 0.000 0.448 92 H N 3.241 122.093 119.070 -0.363 0.000 2.488 92 H HA 0.453 5.009 4.556 0.000 0.000 0.322 92 H C 0.275 175.300 175.328 -0.505 0.000 1.078 92 H CA 1.089 56.770 56.048 -0.610 0.000 1.260 92 H CB 0.907 30.252 29.762 -0.695 0.000 1.425 92 H HN 0.998 nan 8.280 nan 0.000 0.471 93 G N 5.440 113.653 108.800 -0.978 0.000 2.553 93 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 93 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 93 G C -2.765 171.953 174.900 -0.304 0.000 1.277 93 G CA -0.296 44.428 45.100 -0.625 0.000 0.910 93 G HN 0.611 nan 8.290 nan 0.000 0.576 94 P HA 0.614 nan 4.420 nan 0.000 0.283 94 P C 0.470 177.666 177.300 -0.173 0.000 1.271 94 P CA 0.086 63.017 63.100 -0.282 0.000 0.841 94 P CB 0.685 32.247 31.700 -0.229 0.000 1.122 95 F N -3.420 116.355 119.950 -0.291 0.000 2.635 95 F HA -0.273 4.254 4.527 0.000 0.000 0.502 95 F C 0.024 175.453 175.800 -0.618 0.000 0.538 95 F CA 1.617 59.355 58.000 -0.437 0.000 1.064 95 F CB -2.208 36.480 39.000 -0.521 0.000 1.751 95 F HN 0.251 nan 8.300 nan 0.000 0.268 96 Y N -2.217 118.082 120.300 -0.001 0.000 2.512 96 Y HA 0.421 4.971 4.550 0.000 0.000 0.348 96 Y C -0.470 175.330 175.900 -0.167 0.000 0.990 96 Y CA -1.880 56.208 58.100 -0.020 0.000 1.033 96 Y CB 0.686 39.144 38.460 -0.004 0.000 1.259 96 Y HN 0.038 nan 8.280 nan 0.000 0.461 97 W N 5.399 126.677 121.300 -0.035 0.000 2.290 97 W HA 0.591 5.251 4.660 0.000 0.000 0.408 97 W C -1.328 175.058 176.519 -0.221 0.000 0.966 97 W CA 0.110 57.340 57.345 -0.192 0.000 1.579 97 W CB -0.161 29.285 29.460 -0.024 0.000 1.662 97 W HN 0.334 nan 8.180 nan 0.000 0.341 98 L N 3.549 124.515 121.223 -0.429 0.000 2.327 98 L HA 0.638 4.978 4.340 0.000 0.000 0.258 98 L C -0.902 175.570 176.870 -0.663 0.000 1.024 98 L CA -1.314 53.360 54.840 -0.277 0.000 0.825 98 L CB 1.682 43.662 42.059 -0.133 0.000 1.386 98 L HN -0.135 nan 8.230 nan 0.000 0.417 99 F N -0.708 119.155 119.950 -0.145 0.000 2.507 99 F HA 0.559 5.086 4.527 0.000 0.000 0.325 99 F C -0.131 175.498 175.800 -0.285 0.000 1.116 99 F CA -0.517 57.313 58.000 -0.283 0.000 0.930 99 F CB 2.412 41.228 39.000 -0.307 0.000 1.146 99 F HN 0.199 nan 8.300 nan 0.000 0.447 100 T N 3.957 118.398 114.554 -0.190 0.000 2.809 100 T HA 0.534 4.884 4.350 0.000 0.000 0.284 100 T C -0.848 173.709 174.700 -0.238 0.000 0.992 100 T CA -0.495 61.529 62.100 -0.126 0.000 0.957 100 T CB 0.491 69.317 68.868 -0.071 0.000 0.942 100 T HN 0.132 nan 8.240 nan 0.000 0.439 101 F N 1.455 121.425 119.950 0.032 0.000 2.399 101 F HA 0.596 5.123 4.527 0.000 0.000 0.334 101 F C 1.364 177.197 175.800 0.055 0.000 1.097 101 F CA -0.627 57.389 58.000 0.028 0.000 1.076 101 F CB 0.948 39.938 39.000 -0.017 0.000 1.162 101 F HN 0.683 nan 8.300 nan 0.000 0.495 102 G N 1.196 110.148 108.800 0.254 0.000 2.664 102 G HA2 0.170 4.130 3.960 0.000 0.000 0.242 102 G HA3 0.170 4.130 3.960 0.000 0.000 0.242 102 G C 0.198 175.291 174.900 0.321 0.000 1.225 102 G CA -0.425 44.808 45.100 0.221 0.000 0.849 102 G HN 0.725 nan 8.290 nan 0.000 0.581 103 Q N -0.263 119.679 119.800 0.238 0.000 2.472 103 Q HA 0.346 4.686 4.340 0.000 0.000 0.208 103 Q C 1.198 177.343 176.000 0.241 0.000 0.958 103 Q CA 0.958 56.903 55.803 0.235 0.000 0.932 103 Q CB 0.265 29.094 28.738 0.152 0.000 1.007 103 Q HN 1.200 nan 8.270 nan 0.000 0.508 104 G N -0.773 108.119 108.800 0.153 0.000 2.617 104 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 104 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 104 G C -0.756 174.125 174.900 -0.032 0.000 1.214 104 G CA -0.735 44.254 45.100 -0.184 0.000 0.796 104 G HN -0.039 nan 8.290 nan 0.000 0.654 105 T N 1.566 116.103 114.554 -0.028 0.000 2.840 105 T HA 0.531 4.881 4.350 0.000 0.000 0.287 105 T C 0.047 174.808 174.700 0.102 0.000 0.991 105 T CA -0.650 61.499 62.100 0.083 0.000 0.964 105 T CB 1.768 70.725 68.868 0.150 0.000 0.954 105 T HN 0.676 nan 8.240 nan 0.000 0.438 106 K N 3.485 123.943 120.400 0.097 0.000 2.267 106 K HA 0.462 4.782 4.320 0.000 0.000 0.282 106 K C -0.686 176.030 176.600 0.193 0.000 1.078 106 K CA -0.501 55.865 56.287 0.132 0.000 0.903 106 K CB 0.476 33.040 32.500 0.105 0.000 1.111 106 K HN 0.366 nan 8.250 nan 0.000 0.475 107 V N 5.064 125.139 119.914 0.269 0.000 2.368 107 V HA 0.201 4.321 4.120 0.000 0.000 0.266 107 V C -0.023 176.329 176.094 0.431 0.000 1.045 107 V CA -0.426 62.065 62.300 0.319 0.000 0.899 107 V CB 0.805 32.807 31.823 0.298 0.000 1.006 107 V HN 0.795 nan 8.190 nan 0.000 0.470 108 E N 3.853 124.268 120.200 0.359 0.000 2.235 108 E HA 0.560 4.910 4.350 0.000 0.000 0.265 108 E C -0.764 175.879 176.600 0.072 0.000 0.940 108 E CA -0.991 55.556 56.400 0.244 0.000 0.819 108 E CB 2.634 32.479 29.700 0.241 0.000 1.206 108 E HN 0.541 nan 8.360 nan 0.000 0.409 109 I N 2.208 122.569 120.570 -0.348 0.000 2.436 109 I HA 0.065 4.235 4.170 0.000 0.000 0.289 109 I C 0.385 176.378 176.117 -0.206 0.000 1.083 109 I CA -0.064 60.894 61.300 -0.570 0.000 1.372 109 I CB 0.078 37.621 38.000 -0.763 0.000 1.408 109 I HN 0.226 nan 8.210 nan 0.000 0.516 110 K N 7.973 128.319 120.400 -0.091 0.000 2.339 110 K HA 0.287 4.607 4.320 0.000 0.000 0.286 110 K C -0.122 176.322 176.600 -0.259 0.000 1.050 110 K CA -0.295 55.961 56.287 -0.050 0.000 0.956 110 K CB 0.622 33.161 32.500 0.065 0.000 0.990 110 K HN 0.678 nan 8.250 nan 0.000 0.475 111 R N 0.801 120.955 120.500 -0.576 0.000 2.987 111 R HA 0.450 4.790 4.340 0.000 0.000 0.248 111 R C -0.748 175.343 176.300 -0.349 0.000 1.264 111 R CA -0.995 54.804 56.100 -0.501 0.000 1.026 111 R CB 0.213 30.148 30.300 -0.609 0.000 1.286 111 R HN 0.541 nan 8.270 nan 0.000 0.483 112 T N -1.165 113.278 114.554 -0.185 0.000 2.898 112 T HA 0.265 4.615 4.350 0.000 0.000 0.301 112 T C 0.521 175.270 174.700 0.080 0.000 1.049 112 T CA -0.820 61.265 62.100 -0.024 0.000 1.095 112 T CB 0.965 69.828 68.868 -0.008 0.000 0.976 112 T HN 0.288 nan 8.240 nan 0.000 0.539 113 V N 2.018 122.050 119.914 0.197 0.000 2.599 113 V HA 0.448 4.568 4.120 0.000 0.000 0.300 113 V C 0.753 176.997 176.094 0.250 0.000 1.034 113 V CA 0.051 62.537 62.300 0.310 0.000 1.115 113 V CB -0.075 31.885 31.823 0.227 0.000 0.934 113 V HN 1.221 nan 8.190 nan 0.000 0.485 114 A N 4.953 127.971 122.820 0.330 0.000 2.335 114 A HA 0.834 5.154 4.320 0.000 0.000 0.304 114 A C 0.092 177.816 177.584 0.234 0.000 1.118 114 A CA -0.273 51.902 52.037 0.230 0.000 0.757 114 A CB 1.204 20.310 19.000 0.177 0.000 1.188 114 A HN 1.255 nan 8.150 nan 0.000 0.460 115 A N 4.215 127.122 122.820 0.146 0.000 2.407 115 A HA 0.650 4.971 4.320 0.000 0.000 0.248 115 A C -2.194 175.379 177.584 -0.018 0.000 1.082 115 A CA -1.114 50.947 52.037 0.041 0.000 0.785 115 A CB -0.357 18.675 19.000 0.054 0.000 1.020 115 A HN 0.614 nan 8.150 nan 0.000 0.489 116 P HA 0.200 nan 4.420 nan 0.000 0.275 116 P C -0.551 176.715 177.300 -0.057 0.000 1.227 116 P CA -0.166 62.907 63.100 -0.045 0.000 0.781 116 P CB 0.939 32.476 31.700 -0.271 0.000 0.906 117 S N 1.104 116.810 115.700 0.010 0.000 2.523 117 S HA 0.313 4.783 4.470 0.000 0.000 0.275 117 S C 0.271 174.704 174.600 -0.279 0.000 1.281 117 S CA -0.565 57.550 58.200 -0.142 0.000 1.050 117 S CB 0.424 63.632 63.200 0.012 0.000 0.937 117 S HN 0.209 nan 8.310 nan 0.000 0.492 118 V N 4.092 123.688 119.914 -0.530 0.000 2.483 118 V HA 0.620 4.740 4.120 0.000 0.000 0.295 118 V C -0.835 174.790 176.094 -0.782 0.000 1.035 118 V CA -0.620 61.422 62.300 -0.429 0.000 0.896 118 V CB 0.686 32.341 31.823 -0.280 0.000 0.986 118 V HN 0.770 nan 8.190 nan 0.000 0.447 119 F N 3.744 123.646 119.950 -0.080 0.000 2.569 119 F HA 0.636 5.163 4.527 0.000 0.000 0.312 119 F C -0.322 175.313 175.800 -0.275 0.000 1.109 119 F CA -0.492 57.378 58.000 -0.215 0.000 0.919 119 F CB 1.872 40.718 39.000 -0.257 0.000 1.211 119 F HN 0.299 nan 8.300 nan 0.000 0.446 120 I N 2.983 123.443 120.570 -0.183 0.000 2.441 120 I HA 0.572 4.742 4.170 0.000 0.000 0.295 120 I C -1.609 174.344 176.117 -0.274 0.000 0.994 120 I CA -0.725 60.554 61.300 -0.035 0.000 1.144 120 I CB 1.325 39.445 38.000 0.201 0.000 1.314 120 I HN 0.451 nan 8.210 nan 0.000 0.445 121 F N 7.281 127.378 119.950 0.244 0.000 2.507 121 F HA 0.518 5.045 4.527 0.000 0.000 0.328 121 F C -2.252 173.522 175.800 -0.043 0.000 1.136 121 F CA -2.242 55.799 58.000 0.068 0.000 0.930 121 F CB 1.195 40.226 39.000 0.053 0.000 1.166 121 F HN 0.250 nan 8.300 nan 0.000 0.436 122 P HA 0.171 nan 4.420 nan 0.000 0.272 122 P C -2.528 174.635 177.300 -0.228 0.000 1.240 122 P CA -1.168 61.625 63.100 -0.511 0.000 0.791 122 P CB -0.091 31.070 31.700 -0.899 0.000 0.978 123 P HA 0.039 nan 4.420 nan 0.000 0.271 123 P C -0.306 176.858 177.300 -0.227 0.000 1.216 123 P CA -0.014 62.904 63.100 -0.303 0.000 0.776 123 P CB 0.287 31.672 31.700 -0.525 0.000 0.881 124 S N -0.275 115.329 115.700 -0.159 0.000 2.572 124 S HA 0.182 4.652 4.470 0.000 0.000 0.279 124 S C 1.427 175.966 174.600 -0.102 0.000 1.341 124 S CA 0.258 58.392 58.200 -0.111 0.000 1.043 124 S CB -0.281 62.864 63.200 -0.091 0.000 0.887 124 S HN 0.569 nan 8.310 nan 0.000 0.516 125 D N 1.781 122.140 120.400 -0.067 0.000 2.218 125 D HA -0.091 4.549 4.640 0.000 0.000 0.204 125 D C 2.186 178.460 176.300 -0.043 0.000 0.976 125 D CA 1.652 55.626 54.000 -0.044 0.000 0.853 125 D CB -0.912 39.874 40.800 -0.023 0.000 0.939 125 D HN 0.804 nan 8.370 nan 0.000 0.481 126 S N -0.715 114.956 115.700 -0.047 0.000 2.368 126 S HA -0.232 4.238 4.470 0.000 0.000 0.224 126 S C 2.137 176.706 174.600 -0.052 0.000 1.029 126 S CA 1.522 59.696 58.200 -0.044 0.000 0.988 126 S CB -0.264 62.910 63.200 -0.043 0.000 0.838 126 S HN 0.640 nan 8.310 nan 0.000 0.462 127 Q N 0.945 120.703 119.800 -0.071 0.000 2.050 127 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 127 Q C 2.268 178.220 176.000 -0.080 0.000 0.980 127 Q CA 1.411 57.165 55.803 -0.082 0.000 0.840 127 Q CB -0.302 28.370 28.738 -0.110 0.000 0.898 127 Q HN 0.596 nan 8.270 nan 0.000 0.424 128 L N 0.574 121.742 121.223 -0.091 0.000 2.079 128 L HA -0.233 4.107 4.340 0.000 0.000 0.210 128 L C 2.888 179.740 176.870 -0.029 0.000 1.081 128 L CA 1.819 56.620 54.840 -0.065 0.000 0.752 128 L CB -0.707 41.322 42.059 -0.050 0.000 0.896 128 L HN 0.244 nan 8.230 nan 0.000 0.433 129 K N -0.093 120.291 120.400 -0.027 0.000 2.283 129 K HA -0.133 4.187 4.320 0.000 0.000 0.202 129 K C 2.108 178.697 176.600 -0.018 0.000 1.048 129 K CA 1.546 57.823 56.287 -0.016 0.000 0.948 129 K CB -0.894 31.596 32.500 -0.016 0.000 0.742 129 K HN 0.588 nan 8.250 nan 0.000 0.458 130 S N -2.487 113.197 115.700 -0.027 0.000 2.478 130 S HA 0.358 4.828 4.470 0.000 0.000 0.222 130 S C 1.779 176.365 174.600 -0.022 0.000 1.008 130 S CA 1.068 59.253 58.200 -0.025 0.000 0.928 130 S CB 0.315 63.497 63.200 -0.031 0.000 0.781 130 S HN 1.425 nan 8.310 nan 0.000 0.518 131 G N -0.385 108.400 108.800 -0.024 0.000 2.318 131 G HA2 -0.057 3.903 3.960 0.000 0.000 0.172 131 G HA3 -0.057 3.903 3.960 0.000 0.000 0.172 131 G C 0.102 174.990 174.900 -0.020 0.000 1.002 131 G CA -0.004 45.087 45.100 -0.015 0.000 0.697 131 G HN 0.649 nan 8.290 nan 0.000 0.483 132 T N 0.207 114.735 114.554 -0.043 0.000 2.930 132 T HA 0.783 5.133 4.350 0.000 0.000 0.290 132 T C -0.392 174.238 174.700 -0.117 0.000 1.052 132 T CA 0.205 62.271 62.100 -0.057 0.000 1.017 132 T CB 2.153 70.990 68.868 -0.052 0.000 1.137 132 T HN 1.417 nan 8.240 nan 0.000 0.511 133 A N 1.494 124.227 122.820 -0.145 0.000 2.545 133 A HA 0.646 4.966 4.320 0.000 0.000 0.300 133 A C -0.193 177.245 177.584 -0.243 0.000 1.252 133 A CA -0.650 51.203 52.037 -0.306 0.000 0.753 133 A CB 0.549 19.257 19.000 -0.487 0.000 1.144 133 A HN 0.588 nan 8.150 nan 0.000 0.457 134 S N 1.137 116.709 115.700 -0.212 0.000 2.438 134 S HA 0.484 4.954 4.470 0.000 0.000 0.293 134 S C 0.038 174.551 174.600 -0.145 0.000 1.141 134 S CA -0.387 57.720 58.200 -0.154 0.000 1.080 134 S CB 1.099 64.239 63.200 -0.101 0.000 0.978 134 S HN 0.550 nan 8.310 nan 0.000 0.479 135 V N 4.513 124.342 119.914 -0.141 0.000 2.398 135 V HA 0.440 4.560 4.120 0.000 0.000 0.286 135 V C -0.136 176.027 176.094 0.115 0.000 1.026 135 V CA -0.681 61.609 62.300 -0.017 0.000 0.868 135 V CB 1.407 33.167 31.823 -0.105 0.000 0.982 135 V HN 0.628 nan 8.190 nan 0.000 0.443 136 V N 3.942 124.074 119.914 0.362 0.000 2.459 136 V HA 0.399 4.519 4.120 0.000 0.000 0.295 136 V C -0.142 176.364 176.094 0.686 0.000 1.029 136 V CA -0.478 62.110 62.300 0.480 0.000 0.874 136 V CB 1.752 33.777 31.823 0.337 0.000 0.985 136 V HN 1.013 nan 8.190 nan 0.000 0.438 137 c N 7.187 126.179 118.600 0.654 0.000 2.319 137 c HA 0.755 5.325 4.570 0.000 0.000 0.323 137 c C -0.504 173.778 174.090 0.319 0.000 1.277 137 c CA -0.636 55.920 56.329 0.378 0.000 1.517 137 c CB 0.258 42.774 42.510 0.010 0.000 2.206 137 c HN 0.836 nan 8.230 nan 0.000 0.486 138 L N 7.133 128.561 121.223 0.343 0.000 2.287 138 L HA 0.719 5.059 4.340 0.000 0.000 0.287 138 L C -1.098 175.948 176.870 0.293 0.000 1.022 138 L CA -0.062 54.999 54.840 0.368 0.000 0.814 138 L CB 1.142 43.512 42.059 0.519 0.000 1.217 138 L HN 0.592 nan 8.230 nan 0.000 0.420 139 L N 5.383 126.760 121.223 0.256 0.000 2.277 139 L HA 0.481 4.821 4.340 0.000 0.000 0.284 139 L C -0.288 176.840 176.870 0.430 0.000 1.028 139 L CA 0.019 54.990 54.840 0.218 0.000 0.835 139 L CB 0.857 42.923 42.059 0.012 0.000 1.215 139 L HN 0.630 nan 8.230 nan 0.000 0.425 140 N N 2.852 121.785 118.700 0.390 0.000 2.419 140 N HA 0.355 5.095 4.740 0.000 0.000 0.277 140 N C -0.434 175.258 175.510 0.304 0.000 1.006 140 N CA -0.174 53.088 53.050 0.354 0.000 0.923 140 N CB 0.626 39.354 38.487 0.402 0.000 1.140 140 N HN 0.386 nan 8.380 nan 0.000 0.488 141 N N 1.528 120.330 118.700 0.171 0.000 2.746 141 N HA -0.213 4.527 4.740 0.000 0.000 0.250 141 N C -1.336 174.242 175.510 0.113 0.000 1.055 141 N CA 0.832 53.923 53.050 0.069 0.000 0.699 141 N CB -1.662 36.873 38.487 0.080 0.000 0.919 141 N HN 0.493 nan 8.380 nan 0.000 0.548 142 F N -1.560 118.427 119.950 0.062 0.000 2.541 142 F HA 0.836 5.363 4.527 0.000 0.000 0.331 142 F C -0.253 175.701 175.800 0.257 0.000 1.057 142 F CA -1.323 56.697 58.000 0.032 0.000 0.975 142 F CB 1.268 40.106 39.000 -0.269 0.000 1.246 142 F HN 0.018 nan 8.300 nan 0.000 0.484 143 Y N 1.820 122.348 120.300 0.380 0.000 2.480 143 Y HA 0.490 5.040 4.550 0.000 0.000 0.329 143 Y C -2.945 173.249 175.900 0.489 0.000 1.127 143 Y CA -2.330 56.011 58.100 0.400 0.000 1.037 143 Y CB 2.375 40.949 38.460 0.190 0.000 1.320 143 Y HN 0.513 nan 8.280 nan 0.000 0.446 144 P HA 0.081 nan 4.420 nan 0.000 0.279 144 P C 0.456 177.727 177.300 -0.048 0.000 1.282 144 P CA -0.080 62.600 63.100 -0.700 0.000 0.788 144 P CB 1.033 32.395 31.700 -0.563 0.000 1.139 145 R N -0.749 119.530 120.500 -0.368 0.000 2.193 145 R HA -0.106 4.234 4.340 0.000 0.000 0.229 145 R C 0.361 176.702 176.300 0.067 0.000 1.110 145 R CA 1.195 57.054 56.100 -0.402 0.000 0.988 145 R CB -1.543 28.174 30.300 -0.973 0.000 0.871 145 R HN 0.582 nan 8.270 nan 0.000 0.458 146 E N -0.009 120.192 120.200 0.003 0.000 2.290 146 E HA 0.540 4.890 4.350 0.000 0.000 0.277 146 E C -0.477 176.151 176.600 0.047 0.000 1.035 146 E CA 0.616 57.014 56.400 -0.004 0.000 0.873 146 E CB 1.452 31.104 29.700 -0.079 0.000 1.029 146 E HN 0.531 nan 8.360 nan 0.000 0.419 147 A N 3.333 126.164 122.820 0.018 0.000 2.572 147 A HA 0.648 4.968 4.320 0.000 0.000 0.295 147 A C -1.154 176.391 177.584 -0.065 0.000 1.072 147 A CA -0.868 51.137 52.037 -0.053 0.000 0.691 147 A CB 1.568 20.406 19.000 -0.270 0.000 1.291 147 A HN 0.415 nan 8.150 nan 0.000 0.404 148 K N 1.426 121.775 120.400 -0.085 0.000 2.376 148 K HA 0.655 4.975 4.320 0.000 0.000 0.257 148 K C -1.654 174.884 176.600 -0.104 0.000 0.939 148 K CA -0.392 55.851 56.287 -0.073 0.000 0.809 148 K CB 1.645 34.107 32.500 -0.063 0.000 1.121 148 K HN 0.501 nan 8.250 nan 0.000 0.425 149 V N 4.045 123.903 119.914 -0.094 0.000 2.495 149 V HA 0.353 4.473 4.120 0.000 0.000 0.298 149 V C -0.692 175.317 176.094 -0.140 0.000 1.031 149 V CA -0.834 61.371 62.300 -0.158 0.000 0.871 149 V CB 1.541 33.273 31.823 -0.152 0.000 0.988 149 V HN 0.785 nan 8.190 nan 0.000 0.432 150 Q N 3.053 122.729 119.800 -0.208 0.000 2.325 150 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 150 Q C -1.546 174.334 176.000 -0.200 0.000 1.020 150 Q CA -0.392 55.335 55.803 -0.126 0.000 0.785 150 Q CB 2.405 31.094 28.738 -0.081 0.000 1.259 150 Q HN 0.746 nan 8.270 nan 0.000 0.452 151 W N 2.572 123.873 121.300 0.001 0.000 2.315 151 W HA 0.350 5.010 4.660 0.000 0.000 0.316 151 W C 0.144 176.643 176.519 -0.034 0.000 1.211 151 W CA -0.274 57.074 57.345 0.005 0.000 1.201 151 W CB 0.967 30.450 29.460 0.038 0.000 1.184 151 W HN 0.194 nan 8.180 nan 0.000 0.544 152 K N 2.446 122.970 120.400 0.207 0.000 2.426 152 K HA 0.524 4.844 4.320 0.000 0.000 0.254 152 K C -1.429 175.135 176.600 -0.061 0.000 0.936 152 K CA -0.924 55.384 56.287 0.034 0.000 0.801 152 K CB 2.255 34.735 32.500 -0.033 0.000 1.139 152 K HN 0.137 nan 8.250 nan 0.000 0.424 153 V N 3.487 123.283 119.914 -0.197 0.000 2.325 153 V HA 0.125 4.245 4.120 0.000 0.000 0.280 153 V C -0.432 175.369 176.094 -0.488 0.000 1.016 153 V CA -0.694 61.320 62.300 -0.476 0.000 0.818 153 V CB 0.974 32.492 31.823 -0.508 0.000 1.019 153 V HN 0.885 nan 8.190 nan 0.000 0.434 154 D N 4.479 124.632 120.400 -0.412 0.000 2.716 154 D HA -0.184 4.456 4.640 0.000 0.000 0.239 154 D C 0.868 177.063 176.300 -0.175 0.000 1.125 154 D CA 1.054 54.905 54.000 -0.247 0.000 0.681 154 D CB -0.765 39.922 40.800 -0.187 0.000 1.070 154 D HN 0.886 nan 8.370 nan 0.000 0.432 155 N N -3.246 115.360 118.700 -0.156 0.000 2.778 155 N HA -0.237 4.503 4.740 0.000 0.000 0.249 155 N C 0.181 175.635 175.510 -0.094 0.000 1.069 155 N CA 1.417 54.404 53.050 -0.105 0.000 0.831 155 N CB -1.368 37.072 38.487 -0.080 0.000 1.142 155 N HN 0.612 nan 8.380 nan 0.000 0.573 156 A N 0.647 123.393 122.820 -0.123 0.000 2.252 156 A HA 0.563 4.883 4.320 0.000 0.000 0.309 156 A C 0.348 177.890 177.584 -0.070 0.000 1.285 156 A CA -0.540 51.437 52.037 -0.100 0.000 0.900 156 A CB 0.671 19.590 19.000 -0.136 0.000 1.157 156 A HN 0.242 nan 8.150 nan 0.000 0.536 157 L N 2.848 124.050 121.223 -0.035 0.000 2.462 157 L HA 0.178 4.518 4.340 0.000 0.000 0.272 157 L C 0.110 176.990 176.870 0.016 0.000 1.166 157 L CA 0.623 55.462 54.840 -0.002 0.000 0.880 157 L CB 0.368 42.426 42.059 -0.003 0.000 1.142 157 L HN 0.670 nan 8.230 nan 0.000 0.473 158 Q N 3.391 123.229 119.800 0.062 0.000 2.259 158 Q HA 0.387 4.727 4.340 0.000 0.000 0.249 158 Q C -0.571 175.475 176.000 0.076 0.000 0.914 158 Q CA -0.167 55.678 55.803 0.069 0.000 0.904 158 Q CB 1.606 30.412 28.738 0.113 0.000 1.213 158 Q HN 0.704 nan 8.270 nan 0.000 0.428 159 S N -0.571 115.160 115.700 0.051 0.000 2.538 159 S HA 0.590 5.060 4.470 0.000 0.000 0.288 159 S C 0.576 175.201 174.600 0.041 0.000 1.108 159 S CA 0.421 58.650 58.200 0.049 0.000 0.971 159 S CB 1.040 64.259 63.200 0.033 0.000 1.041 159 S HN 0.859 nan 8.310 nan 0.000 0.483 160 G N 4.159 112.987 108.800 0.047 0.000 2.284 160 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 160 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 160 G C 0.441 175.359 174.900 0.029 0.000 0.997 160 G CA 0.712 45.834 45.100 0.036 0.000 0.621 160 G HN 1.073 nan 8.290 nan 0.000 0.534 161 N N 0.652 119.365 118.700 0.022 0.000 2.276 161 N HA 0.311 5.051 4.740 0.000 0.000 0.212 161 N C 0.453 175.942 175.510 -0.034 0.000 1.127 161 N CA 0.838 53.885 53.050 -0.005 0.000 0.834 161 N CB 0.145 38.624 38.487 -0.014 0.000 1.014 161 N HN 0.967 nan 8.380 nan 0.000 0.491 162 S N -1.154 114.552 115.700 0.010 0.000 2.599 162 S HA 0.559 5.029 4.470 0.000 0.000 0.294 162 S C -0.832 173.811 174.600 0.071 0.000 1.094 162 S CA -0.865 57.349 58.200 0.023 0.000 0.931 162 S CB 2.304 65.568 63.200 0.106 0.000 1.093 162 S HN 0.137 nan 8.310 nan 0.000 0.488 163 Q N 0.507 120.357 119.800 0.083 0.000 2.356 163 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 163 Q C -1.166 174.907 176.000 0.123 0.000 1.058 163 Q CA -0.617 55.237 55.803 0.086 0.000 0.802 163 Q CB 2.585 31.357 28.738 0.056 0.000 1.303 163 Q HN 0.729 nan 8.270 nan 0.000 0.444 164 E N 0.796 121.063 120.200 0.113 0.000 2.207 164 E HA 0.579 4.929 4.350 0.000 0.000 0.270 164 E C -1.140 175.520 176.600 0.101 0.000 0.927 164 E CA -0.568 55.907 56.400 0.124 0.000 0.799 164 E CB 2.335 32.106 29.700 0.118 0.000 1.172 164 E HN 0.304 nan 8.360 nan 0.000 0.404 165 S N 1.414 117.181 115.700 0.112 0.000 2.548 165 S HA 0.462 4.932 4.470 0.000 0.000 0.276 165 S C -1.670 173.000 174.600 0.117 0.000 1.129 165 S CA -0.679 57.579 58.200 0.097 0.000 0.931 165 S CB 1.733 64.983 63.200 0.083 0.000 1.068 165 S HN 0.286 nan 8.310 nan 0.000 0.480 166 V N 4.641 124.617 119.914 0.104 0.000 2.735 166 V HA 0.806 4.926 4.120 0.000 0.000 0.310 166 V C 0.200 176.358 176.094 0.107 0.000 1.061 166 V CA -0.171 62.201 62.300 0.120 0.000 0.913 166 V CB 1.917 33.804 31.823 0.107 0.000 1.005 166 V HN 1.117 nan 8.190 nan 0.000 0.428 167 T N 3.064 117.687 114.554 0.115 0.000 2.813 167 T HA 0.424 4.774 4.350 0.000 0.000 0.297 167 T C 0.103 174.900 174.700 0.162 0.000 1.036 167 T CA -0.480 61.681 62.100 0.100 0.000 1.044 167 T CB 0.724 69.627 68.868 0.058 0.000 0.993 167 T HN 0.735 nan 8.240 nan 0.000 0.535 168 E N 0.680 120.949 120.200 0.114 0.000 2.392 168 E HA 0.079 4.429 4.350 0.000 0.000 0.259 168 E C 0.268 176.879 176.600 0.018 0.000 1.108 168 E CA -0.273 56.206 56.400 0.132 0.000 0.916 168 E CB 0.539 30.286 29.700 0.079 0.000 0.989 168 E HN 0.741 nan 8.360 nan 0.000 0.432 169 Q N 1.397 121.145 119.800 -0.086 0.000 2.308 169 Q HA -0.135 4.205 4.340 0.000 0.000 0.313 169 Q C -0.581 175.268 176.000 -0.251 0.000 1.075 169 Q CA 0.461 55.994 55.803 -0.449 0.000 0.995 169 Q CB 0.315 28.822 28.738 -0.384 0.000 1.107 169 Q HN 0.318 nan 8.270 nan 0.000 0.380 170 D N 1.131 121.364 120.400 -0.279 0.000 2.414 170 D HA -0.023 4.617 4.640 0.000 0.000 0.242 170 D C 0.720 176.931 176.300 -0.148 0.000 1.129 170 D CA 0.616 54.516 54.000 -0.167 0.000 0.885 170 D CB 0.890 41.599 40.800 -0.151 0.000 1.198 170 D HN 0.589 nan 8.370 nan 0.000 0.437 171 S N 1.958 117.602 115.700 -0.093 0.000 2.425 171 S HA -0.060 4.410 4.470 0.000 0.000 0.225 171 S C 2.130 176.688 174.600 -0.071 0.000 1.024 171 S CA 0.731 58.889 58.200 -0.071 0.000 0.951 171 S CB -0.447 62.734 63.200 -0.031 0.000 0.796 171 S HN 0.519 nan 8.310 nan 0.000 0.498 172 K N 2.480 122.842 120.400 -0.065 0.000 1.973 172 K HA -0.086 4.234 4.320 0.000 0.000 0.210 172 K C 1.641 178.193 176.600 -0.080 0.000 1.045 172 K CA 1.751 58.003 56.287 -0.058 0.000 0.937 172 K CB -1.469 31.005 32.500 -0.043 0.000 0.721 172 K HN 0.771 nan 8.250 nan 0.000 0.438 173 D N -2.412 117.930 120.400 -0.096 0.000 2.433 173 D HA 0.174 4.814 4.640 0.000 0.000 0.211 173 D C 0.061 176.264 176.300 -0.163 0.000 1.114 173 D CA 0.650 54.586 54.000 -0.107 0.000 0.837 173 D CB 0.305 41.061 40.800 -0.073 0.000 0.984 173 D HN 0.197 nan 8.370 nan 0.000 0.505 174 S N -0.858 114.717 115.700 -0.208 0.000 3.476 174 S HA -0.179 4.291 4.470 0.000 0.000 0.309 174 S C 0.532 174.934 174.600 -0.331 0.000 1.222 174 S CA 1.098 59.120 58.200 -0.295 0.000 0.922 174 S CB -2.502 60.500 63.200 -0.331 0.000 1.023 174 S HN 0.870 nan 8.310 nan 0.000 0.591 175 T N -1.212 113.167 114.554 -0.291 0.000 2.936 175 T HA 0.750 5.100 4.350 0.000 0.000 0.282 175 T C -0.351 174.033 174.700 -0.526 0.000 1.003 175 T CA -0.650 61.285 62.100 -0.275 0.000 1.005 175 T CB 1.065 69.863 68.868 -0.117 0.000 1.097 175 T HN 0.156 nan 8.240 nan 0.000 0.532 176 Y N -0.253 119.838 120.300 -0.349 0.000 2.487 176 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 176 Y C 0.632 176.100 175.900 -0.720 0.000 1.076 176 Y CA -0.859 56.932 58.100 -0.516 0.000 1.115 176 Y CB 2.254 40.345 38.460 -0.614 0.000 1.235 176 Y HN 0.747 nan 8.280 nan 0.000 0.468 177 S N 2.302 117.888 115.700 -0.191 0.000 2.600 177 S HA 0.751 5.221 4.470 0.000 0.000 0.300 177 S C -1.535 173.179 174.600 0.191 0.000 1.087 177 S CA -0.843 57.367 58.200 0.016 0.000 0.965 177 S CB 1.902 65.157 63.200 0.092 0.000 1.089 177 S HN 0.590 nan 8.310 nan 0.000 0.496 178 L N 2.018 123.479 121.223 0.396 0.000 2.455 178 L HA 0.712 5.052 4.340 0.000 0.000 0.264 178 L C -0.895 176.133 176.870 0.263 0.000 0.968 178 L CA -0.293 54.749 54.840 0.337 0.000 0.827 178 L CB 1.990 44.311 42.059 0.436 0.000 1.317 178 L HN 0.803 nan 8.230 nan 0.000 0.407 179 S N 1.903 117.729 115.700 0.211 0.000 2.472 179 S HA 0.674 5.144 4.470 0.000 0.000 0.303 179 S C -0.595 174.137 174.600 0.219 0.000 1.099 179 S CA -0.612 57.717 58.200 0.215 0.000 1.077 179 S CB 1.748 65.056 63.200 0.181 0.000 1.031 179 S HN 0.628 nan 8.310 nan 0.000 0.487 180 S N 2.170 118.042 115.700 0.285 0.000 2.596 180 S HA 0.581 5.051 4.470 0.000 0.000 0.318 180 S C -0.798 174.104 174.600 0.503 0.000 1.097 180 S CA -0.478 57.950 58.200 0.380 0.000 1.080 180 S CB 0.566 64.015 63.200 0.416 0.000 0.991 180 S HN 0.784 nan 8.310 nan 0.000 0.471 181 T N 5.790 120.520 114.554 0.293 0.000 2.756 181 T HA 0.409 4.759 4.350 0.000 0.000 0.290 181 T C -0.580 174.073 174.700 -0.079 0.000 0.985 181 T CA -0.398 61.781 62.100 0.132 0.000 0.955 181 T CB 0.845 69.757 68.868 0.073 0.000 0.930 181 T HN 0.565 nan 8.240 nan 0.000 0.451 182 L N 4.319 125.292 121.223 -0.418 0.000 2.276 182 L HA 0.540 4.880 4.340 0.000 0.000 0.286 182 L C -0.124 176.568 176.870 -0.296 0.000 1.061 182 L CA 0.265 54.755 54.840 -0.584 0.000 0.807 182 L CB 0.948 42.266 42.059 -1.235 0.000 1.177 182 L HN 0.588 nan 8.230 nan 0.000 0.429 183 T N 6.389 120.840 114.554 -0.172 0.000 2.807 183 T HA 0.683 5.033 4.350 0.000 0.000 0.279 183 T C -0.348 174.324 174.700 -0.047 0.000 0.993 183 T CA -0.434 61.607 62.100 -0.098 0.000 0.970 183 T CB 0.980 69.809 68.868 -0.065 0.000 0.950 183 T HN 0.452 nan 8.240 nan 0.000 0.441 184 L N 0.921 122.137 121.223 -0.012 0.000 2.303 184 L HA 0.802 5.142 4.340 0.000 0.000 0.256 184 L C 0.870 177.768 176.870 0.046 0.000 1.034 184 L CA -1.453 53.420 54.840 0.055 0.000 0.832 184 L CB 1.168 43.324 42.059 0.162 0.000 1.403 184 L HN 0.727 nan 8.230 nan 0.000 0.419 185 S N 0.032 115.773 115.700 0.068 0.000 2.584 185 S HA 0.113 4.583 4.470 0.000 0.000 0.270 185 S C 0.947 175.605 174.600 0.096 0.000 1.346 185 S CA -0.073 58.163 58.200 0.059 0.000 1.018 185 S CB 0.393 63.626 63.200 0.055 0.000 0.899 185 S HN 0.715 nan 8.310 nan 0.000 0.542 186 K N 0.726 121.167 120.400 0.068 0.000 2.074 186 K HA -0.152 4.168 4.320 0.000 0.000 0.209 186 K C 2.134 178.817 176.600 0.139 0.000 1.048 186 K CA 1.706 58.054 56.287 0.103 0.000 0.926 186 K CB -0.477 32.055 32.500 0.054 0.000 0.713 186 K HN 0.744 nan 8.250 nan 0.000 0.444 187 A N 1.248 124.120 122.820 0.087 0.000 1.877 187 A HA -0.186 4.134 4.320 0.000 0.000 0.216 187 A C 1.726 179.347 177.584 0.061 0.000 1.186 187 A CA 2.057 54.131 52.037 0.061 0.000 0.620 187 A CB -0.600 18.422 19.000 0.036 0.000 0.822 187 A HN 0.388 nan 8.150 nan 0.000 0.443 188 D N -2.092 118.364 120.400 0.093 0.000 2.144 188 D HA -0.113 4.527 4.640 0.000 0.000 0.200 188 D C 1.648 178.067 176.300 0.198 0.000 0.978 188 D CA 1.227 55.296 54.000 0.115 0.000 0.833 188 D CB -0.321 40.569 40.800 0.150 0.000 0.961 188 D HN 0.564 nan 8.370 nan 0.000 0.470 189 Y N 1.423 121.802 120.300 0.132 0.000 2.224 189 Y HA -0.106 4.444 4.550 -0.000 0.000 0.289 189 Y C 1.411 177.439 175.900 0.212 0.000 1.146 189 Y CA 1.452 59.674 58.100 0.204 0.000 1.182 189 Y CB 0.071 38.577 38.460 0.077 0.000 0.983 189 Y HN -0.054 nan 8.280 nan 0.000 0.524 190 E N -0.545 119.678 120.200 0.038 0.000 2.437 190 E HA 0.009 4.359 4.350 0.000 0.000 0.189 190 E C 1.573 178.117 176.600 -0.093 0.000 1.054 190 E CA -0.115 56.251 56.400 -0.057 0.000 0.874 190 E CB 0.228 29.958 29.700 0.050 0.000 1.011 190 E HN 0.457 nan 8.360 nan 0.000 0.474 191 K N -0.080 120.218 120.400 -0.170 0.000 2.076 191 K HA 0.022 4.342 4.320 0.000 0.000 0.204 191 K C 0.563 176.928 176.600 -0.391 0.000 1.051 191 K CA 0.721 56.800 56.287 -0.347 0.000 0.949 191 K CB 0.244 32.385 32.500 -0.598 0.000 0.726 191 K HN 0.146 nan 8.250 nan 0.000 0.443 192 H N -0.176 118.856 119.070 -0.063 0.000 2.533 192 H HA 0.181 4.737 4.556 0.000 0.000 0.343 192 H C 0.488 175.740 175.328 -0.127 0.000 1.160 192 H CA -0.137 55.825 56.048 -0.143 0.000 1.218 192 H CB 2.163 31.761 29.762 -0.274 0.000 1.566 192 H HN -0.085 nan 8.280 nan 0.000 0.522 193 K N 1.073 121.457 120.400 -0.027 0.000 2.161 193 K HA 0.153 4.473 4.320 0.000 0.000 0.205 193 K C -0.048 176.526 176.600 -0.042 0.000 1.035 193 K CA 0.268 56.555 56.287 0.001 0.000 0.970 193 K CB 0.579 33.077 32.500 -0.003 0.000 0.866 193 K HN 0.223 nan 8.250 nan 0.000 0.461 194 V N 2.724 122.518 119.914 -0.200 0.000 2.385 194 V HA 0.187 4.307 4.120 0.000 0.000 0.269 194 V C -1.074 174.733 176.094 -0.478 0.000 1.043 194 V CA -0.453 61.708 62.300 -0.232 0.000 0.906 194 V CB 0.361 32.090 31.823 -0.157 0.000 0.995 194 V HN 0.144 nan 8.190 nan 0.000 0.467 195 Y N 3.180 123.219 120.300 -0.435 0.000 2.356 195 Y HA 0.707 5.257 4.550 -0.000 0.000 0.334 195 Y C 0.388 176.124 175.900 -0.273 0.000 0.958 195 Y CA -0.435 57.416 58.100 -0.415 0.000 1.196 195 Y CB 1.816 39.778 38.460 -0.830 0.000 1.137 195 Y HN 0.714 nan 8.280 nan 0.000 0.485 196 A N 2.259 125.107 122.820 0.047 0.000 2.343 196 A HA 0.605 4.925 4.320 0.000 0.000 0.316 196 A C -1.225 176.324 177.584 -0.058 0.000 1.104 196 A CA -0.701 51.332 52.037 -0.008 0.000 0.768 196 A CB 0.836 19.799 19.000 -0.063 0.000 1.213 196 A HN 0.847 nan 8.150 nan 0.000 0.456 197 c N 2.723 121.168 118.600 -0.257 0.000 2.251 197 c HA 0.635 5.205 4.570 0.000 0.000 0.323 197 c C 0.044 173.909 174.090 -0.375 0.000 1.241 197 c CA -0.361 55.597 56.329 -0.619 0.000 1.601 197 c CB -0.740 41.295 42.510 -0.792 0.000 2.251 197 c HN 0.904 nan 8.230 nan 0.000 0.488 198 E N 4.592 124.591 120.200 -0.336 0.000 2.134 198 E HA 0.573 4.923 4.350 0.000 0.000 0.278 198 E C -1.174 175.292 176.600 -0.224 0.000 0.959 198 E CA -0.362 55.903 56.400 -0.224 0.000 0.783 198 E CB 1.220 30.825 29.700 -0.157 0.000 1.095 198 E HN 0.636 nan 8.360 nan 0.000 0.399 199 V N 4.292 124.089 119.914 -0.194 0.000 2.417 199 V HA 0.341 4.461 4.120 0.000 0.000 0.291 199 V C -0.156 175.861 176.094 -0.128 0.000 1.024 199 V CA -0.636 61.556 62.300 -0.181 0.000 0.861 199 V CB 1.822 33.520 31.823 -0.209 0.000 0.985 199 V HN 0.744 nan 8.190 nan 0.000 0.436 200 T N 4.707 119.196 114.554 -0.107 0.000 2.797 200 T HA 0.564 4.914 4.350 0.000 0.000 0.279 200 T C -0.772 173.909 174.700 -0.033 0.000 0.991 200 T CA -0.346 61.713 62.100 -0.069 0.000 0.979 200 T CB 0.737 69.564 68.868 -0.068 0.000 0.943 200 T HN 0.784 nan 8.240 nan 0.000 0.444 201 H N 1.558 120.548 119.070 -0.133 0.000 3.046 201 H HA 0.198 4.754 4.556 0.000 0.000 0.363 201 H C 0.580 175.866 175.328 -0.070 0.000 1.203 201 H CA -0.447 55.522 56.048 -0.132 0.000 1.169 201 H CB 1.806 31.448 29.762 -0.200 0.000 1.851 201 H HN 0.633 nan 8.280 nan 0.000 0.546 202 Q N 2.237 121.741 119.800 -0.494 0.000 2.118 202 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 202 Q C 1.793 177.766 176.000 -0.045 0.000 0.998 202 Q CA 2.290 57.935 55.803 -0.264 0.000 0.872 202 Q CB -0.203 28.338 28.738 -0.328 0.000 0.925 202 Q HN 0.815 nan 8.270 nan 0.000 0.414 203 G N -0.315 108.573 108.800 0.147 0.000 2.679 203 G HA2 0.037 3.997 3.960 0.000 0.000 0.212 203 G HA3 0.037 3.997 3.960 0.000 0.000 0.212 203 G C 0.262 175.246 174.900 0.140 0.000 1.137 203 G CA 0.076 45.310 45.100 0.224 0.000 0.787 203 G HN 0.071 nan 8.290 nan 0.000 0.534 204 L N 0.807 122.096 121.223 0.111 0.000 2.309 204 L HA 0.280 4.620 4.340 0.000 0.000 0.282 204 L C 1.403 178.281 176.870 0.013 0.000 1.036 204 L CA -0.601 54.263 54.840 0.040 0.000 0.806 204 L CB 2.114 44.183 42.059 0.017 0.000 1.220 204 L HN 0.094 nan 8.230 nan 0.000 0.429 205 S N -0.513 115.188 115.700 0.002 0.000 2.527 205 S HA 0.080 4.550 4.470 0.000 0.000 0.222 205 S C 0.539 175.129 174.600 -0.016 0.000 0.985 205 S CA 0.123 58.319 58.200 -0.007 0.000 0.921 205 S CB -0.101 63.097 63.200 -0.005 0.000 0.772 205 S HN 0.714 nan 8.310 nan 0.000 0.529 206 S N 0.017 115.704 115.700 -0.022 0.000 2.565 206 S HA 0.621 5.091 4.470 0.000 0.000 0.269 206 S C -3.583 170.992 174.600 -0.041 0.000 1.153 206 S CA -1.514 56.668 58.200 -0.031 0.000 0.835 206 S CB 0.506 63.688 63.200 -0.030 0.000 1.122 206 S HN -0.027 nan 8.310 nan 0.000 0.462 207 P HA 0.246 nan 4.420 nan 0.000 0.263 207 P C -0.865 176.389 177.300 -0.076 0.000 1.195 207 P CA -0.265 62.795 63.100 -0.066 0.000 0.762 207 P CB 0.337 31.996 31.700 -0.069 0.000 0.799 208 V N 4.757 124.615 119.914 -0.093 0.000 2.432 208 V HA 0.184 4.304 4.120 0.000 0.000 0.271 208 V C 0.453 176.468 176.094 -0.131 0.000 1.046 208 V CA 0.312 62.546 62.300 -0.110 0.000 0.945 208 V CB 0.942 32.690 31.823 -0.126 0.000 0.992 208 V HN 0.539 nan 8.190 nan 0.000 0.471 209 T N 6.362 120.845 114.554 -0.118 0.000 2.770 209 T HA 0.466 4.816 4.350 0.000 0.000 0.283 209 T C -0.342 174.290 174.700 -0.115 0.000 0.988 209 T CA -0.859 61.166 62.100 -0.125 0.000 0.957 209 T CB 0.983 69.792 68.868 -0.100 0.000 0.930 209 T HN 0.430 nan 8.240 nan 0.000 0.443 210 K N 2.394 122.717 120.400 -0.129 0.000 2.156 210 K HA 0.827 5.148 4.320 0.000 0.000 0.254 210 K C -0.214 176.366 176.600 -0.032 0.000 0.950 210 K CA -0.770 55.466 56.287 -0.085 0.000 0.849 210 K CB 1.903 34.339 32.500 -0.106 0.000 1.100 210 K HN 0.775 nan 8.250 nan 0.000 0.434 211 S N 0.433 116.152 115.700 0.032 0.000 2.643 211 S HA 0.817 5.287 4.470 0.000 0.000 0.270 211 S C -0.995 173.722 174.600 0.194 0.000 1.166 211 S CA -1.037 57.196 58.200 0.056 0.000 0.815 211 S CB 1.112 64.299 63.200 -0.021 0.000 1.139 211 S HN 0.573 nan 8.310 nan 0.000 0.472 212 F N -1.393 118.645 119.950 0.147 0.000 2.741 212 F HA 0.687 5.214 4.527 -0.000 0.000 0.313 212 F C -1.731 174.176 175.800 0.178 0.000 1.153 212 F CA -0.998 57.086 58.000 0.140 0.000 0.931 212 F CB 1.014 40.098 39.000 0.140 0.000 1.335 212 F HN 0.598 nan 8.300 nan 0.000 0.460 213 N N 1.986 120.945 118.700 0.431 0.000 2.342 213 N HA 0.347 5.087 4.740 0.000 0.000 0.293 213 N C -0.772 175.018 175.510 0.467 0.000 1.026 213 N CA -0.823 52.425 53.050 0.330 0.000 0.857 213 N CB 2.703 41.291 38.487 0.169 0.000 1.256 213 N HN 0.692 nan 8.380 nan 0.000 0.484 214 R N 0.000 120.758 120.500 0.430 0.000 2.786 214 R HA 0.000 4.340 4.340 0.000 0.000 0.208 214 R CA 0.000 56.312 56.100 0.353 0.000 0.921 214 R CB 0.000 30.383 30.300 0.139 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535