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 3grw_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.040 121.627 120.570 0.029 0.000 2.371 2 I HA 0.184 4.347 4.170 -0.012 0.000 0.290 2 I C 0.444 176.574 176.117 0.021 0.000 1.028 2 I CA -0.306 61.013 61.300 0.031 0.000 1.345 2 I CB 1.085 39.110 38.000 0.042 0.000 1.407 2 I HN 0.117 nan 8.210 nan 0.000 0.501 3 Q N 6.784 126.600 119.800 0.027 0.000 2.257 3 Q HA 0.445 4.778 4.340 -0.012 0.000 0.255 3 Q C -1.197 174.821 176.000 0.030 0.000 0.920 3 Q CA -0.795 55.027 55.803 0.031 0.000 0.927 3 Q CB 1.210 29.971 28.738 0.037 0.000 1.229 3 Q HN 0.480 nan 8.270 nan 0.000 0.433 4 M N 2.961 122.578 119.600 0.029 0.000 2.167 4 M HA 0.335 4.808 4.480 -0.012 0.000 0.333 4 M C -0.979 175.355 176.300 0.056 0.000 1.030 4 M CA -0.392 54.923 55.300 0.025 0.000 0.963 4 M CB 1.388 33.974 32.600 -0.024 0.000 1.589 4 M HN 0.506 nan 8.290 nan 0.000 0.431 5 T N 3.345 117.941 114.554 0.070 0.000 2.791 5 T HA 0.432 4.775 4.350 -0.012 0.000 0.288 5 T C -0.038 174.724 174.700 0.103 0.000 0.999 5 T CA -0.526 61.623 62.100 0.082 0.000 0.952 5 T CB 1.391 70.303 68.868 0.073 0.000 0.938 5 T HN 0.498 nan 8.240 nan 0.000 0.444 6 Q N 2.035 121.903 119.800 0.114 0.000 2.230 6 Q HA 0.635 4.968 4.340 -0.012 0.000 0.253 6 Q C -0.370 175.707 176.000 0.128 0.000 0.919 6 Q CA -0.628 55.263 55.803 0.148 0.000 0.908 6 Q CB 1.260 30.096 28.738 0.162 0.000 1.245 6 Q HN 0.815 nan 8.270 nan 0.000 0.437 7 S N 1.803 117.587 115.700 0.139 0.000 2.546 7 S HA 0.709 5.172 4.470 -0.012 0.000 0.274 7 S C -2.770 171.890 174.600 0.101 0.000 1.121 7 S CA -1.478 56.785 58.200 0.104 0.000 0.887 7 S CB 1.989 65.238 63.200 0.082 0.000 1.094 7 S HN 0.351 nan 8.310 nan 0.000 0.474 8 P HA 0.293 nan 4.420 nan 0.000 0.278 8 P C 0.956 178.302 177.300 0.077 0.000 1.266 8 P CA -0.584 62.558 63.100 0.070 0.000 0.807 8 P CB 0.850 32.584 31.700 0.057 0.000 1.094 9 S N -0.645 115.094 115.700 0.066 0.000 2.423 9 S HA -0.002 4.461 4.470 -0.012 0.000 0.231 9 S C 0.853 175.491 174.600 0.063 0.000 1.014 9 S CA 0.843 59.080 58.200 0.062 0.000 0.965 9 S CB -0.803 62.428 63.200 0.052 0.000 0.785 9 S HN 0.749 nan 8.310 nan 0.000 0.495 10 S N 0.300 116.041 115.700 0.067 0.000 2.596 10 S HA 0.766 5.229 4.470 -0.012 0.000 0.270 10 S C -1.299 173.352 174.600 0.085 0.000 1.155 10 S CA -0.847 57.402 58.200 0.081 0.000 0.827 10 S CB 1.600 64.845 63.200 0.074 0.000 1.130 10 S HN 1.054 nan 8.310 nan 0.000 0.467 11 L N -1.799 119.490 121.223 0.109 0.000 2.582 11 L HA 0.910 5.243 4.340 -0.012 0.000 0.257 11 L C -1.054 175.906 176.870 0.151 0.000 0.974 11 L CA -0.677 54.227 54.840 0.107 0.000 0.851 11 L CB 1.650 43.759 42.059 0.084 0.000 1.424 11 L HN 0.594 nan 8.230 nan 0.000 0.412 12 S N 0.752 116.542 115.700 0.150 0.000 2.454 12 S HA 0.983 5.446 4.470 -0.012 0.000 0.306 12 S C -0.304 174.403 174.600 0.177 0.000 1.100 12 S CA -0.018 58.297 58.200 0.190 0.000 1.087 12 S CB 1.528 64.848 63.200 0.200 0.000 1.019 12 S HN 1.115 nan 8.310 nan 0.000 0.480 13 A N 2.160 125.123 122.820 0.238 0.000 2.593 13 A HA 0.868 5.181 4.320 -0.012 0.000 0.290 13 A C -0.694 177.049 177.584 0.265 0.000 1.126 13 A CA -0.755 51.411 52.037 0.216 0.000 0.695 13 A CB 1.380 20.488 19.000 0.181 0.000 1.290 13 A HN 0.611 nan 8.150 nan 0.000 0.414 14 S N -0.337 115.473 115.700 0.184 0.000 2.593 14 S HA 0.535 4.998 4.470 -0.012 0.000 0.297 14 S C -0.028 174.692 174.600 0.199 0.000 1.112 14 S CA -0.591 57.716 58.200 0.179 0.000 1.043 14 S CB 1.568 64.814 63.200 0.076 0.000 1.054 14 S HN 0.799 nan 8.310 nan 0.000 0.516 15 V N 2.432 122.489 119.914 0.238 0.000 2.681 15 V HA 0.240 4.353 4.120 -0.012 0.000 0.306 15 V C 1.554 177.674 176.094 0.044 0.000 1.077 15 V CA 1.888 64.268 62.300 0.133 0.000 1.224 15 V CB -0.314 31.587 31.823 0.130 0.000 0.879 15 V HN 1.327 nan 8.190 nan 0.000 0.494 16 G N 3.619 112.414 108.800 -0.008 0.000 2.234 16 G HA2 -0.185 3.768 3.960 -0.012 0.000 0.235 16 G HA3 -0.185 3.768 3.960 -0.012 0.000 0.235 16 G C -0.037 174.837 174.900 -0.044 0.000 0.997 16 G CA 0.052 45.134 45.100 -0.029 0.000 0.623 16 G HN 0.675 nan 8.290 nan 0.000 0.514 17 D N 0.452 120.830 120.400 -0.036 0.000 2.362 17 D HA 0.441 5.074 4.640 -0.012 0.000 0.242 17 D C 0.818 177.065 176.300 -0.088 0.000 1.132 17 D CA -0.181 53.793 54.000 -0.044 0.000 0.907 17 D CB 0.751 41.543 40.800 -0.014 0.000 1.195 17 D HN 0.431 nan 8.370 nan 0.000 0.429 18 R N 1.065 121.514 120.500 -0.085 0.000 2.265 18 R HA 0.386 4.719 4.340 -0.012 0.000 0.314 18 R C -1.192 175.040 176.300 -0.112 0.000 1.053 18 R CA -0.405 55.628 56.100 -0.112 0.000 0.931 18 R CB 0.418 30.663 30.300 -0.093 0.000 1.024 18 R HN 0.137 nan 8.270 nan 0.000 0.457 19 V N 3.700 123.520 119.914 -0.157 0.000 2.555 19 V HA 0.401 4.514 4.120 -0.012 0.000 0.302 19 V C -0.426 175.562 176.094 -0.177 0.000 1.038 19 V CA -0.595 61.612 62.300 -0.154 0.000 0.887 19 V CB 2.243 33.948 31.823 -0.197 0.000 0.991 19 V HN 0.833 nan 8.190 nan 0.000 0.434 20 T N 5.957 120.430 114.554 -0.135 0.000 2.890 20 T HA 0.638 4.981 4.350 -0.012 0.000 0.295 20 T C -0.538 174.100 174.700 -0.104 0.000 0.993 20 T CA -0.140 61.879 62.100 -0.135 0.000 0.979 20 T CB 0.875 69.689 68.868 -0.089 0.000 0.967 20 T HN 0.376 nan 8.240 nan 0.000 0.441 21 I N 3.364 123.845 120.570 -0.147 0.000 2.441 21 I HA 0.503 4.666 4.170 -0.012 0.000 0.295 21 I C 0.684 176.833 176.117 0.053 0.000 0.994 21 I CA -0.787 60.484 61.300 -0.048 0.000 1.144 21 I CB 2.108 40.059 38.000 -0.082 0.000 1.314 21 I HN 0.617 nan 8.210 nan 0.000 0.445 22 T N 2.058 116.720 114.554 0.180 0.000 2.918 22 T HA 0.583 4.926 4.350 -0.012 0.000 0.286 22 T C -0.817 174.109 174.700 0.377 0.000 1.026 22 T CA -0.734 61.527 62.100 0.268 0.000 1.031 22 T CB 1.813 70.773 68.868 0.154 0.000 1.046 22 T HN 0.695 nan 8.240 nan 0.000 0.479 23 c N 2.987 121.834 118.600 0.412 0.000 2.481 23 c HA 0.777 5.340 4.570 -0.012 0.000 0.324 23 c C -0.468 173.793 174.090 0.284 0.000 1.170 23 c CA -0.682 55.823 56.329 0.293 0.000 1.361 23 c CB 0.519 43.122 42.510 0.155 0.000 1.977 23 c HN 1.188 nan 8.230 nan 0.000 0.459 24 R N 4.452 125.066 120.500 0.190 0.000 2.393 24 R HA 0.708 5.041 4.340 -0.012 0.000 0.315 24 R C -0.178 176.206 176.300 0.140 0.000 0.952 24 R CA -0.131 56.073 56.100 0.175 0.000 0.842 24 R CB 1.404 31.771 30.300 0.112 0.000 1.163 24 R HN 0.935 nan 8.270 nan 0.000 0.450 25 A N 2.420 125.346 122.820 0.177 0.000 2.354 25 A HA 0.190 4.503 4.320 -0.012 0.000 0.269 25 A C 1.099 178.727 177.584 0.072 0.000 1.109 25 A CA -0.071 52.030 52.037 0.106 0.000 0.800 25 A CB 0.801 19.875 19.000 0.124 0.000 1.045 25 A HN 0.997 nan 8.150 nan 0.000 0.489 26 S N 1.050 116.780 115.700 0.049 0.000 2.447 26 S HA -0.034 4.429 4.470 -0.012 0.000 0.233 26 S C 0.637 175.257 174.600 0.033 0.000 1.006 26 S CA 1.132 59.355 58.200 0.040 0.000 0.957 26 S CB -0.475 62.746 63.200 0.036 0.000 0.773 26 S HN 0.944 nan 8.310 nan 0.000 0.507 27 Q N -0.288 119.530 119.800 0.030 0.000 2.565 27 Q HA 0.482 4.815 4.340 -0.012 0.000 0.294 27 Q C -1.864 174.125 176.000 -0.018 0.000 1.005 27 Q CA -1.096 54.716 55.803 0.014 0.000 0.771 27 Q CB 0.332 29.086 28.738 0.027 0.000 1.486 27 Q HN -0.001 nan 8.270 nan 0.000 0.422 28 D N 0.670 121.033 120.400 -0.061 0.000 2.487 28 D HA 0.073 4.706 4.640 -0.012 0.000 0.243 28 D C 0.392 176.443 176.300 -0.415 0.000 1.154 28 D CA 0.258 54.168 54.000 -0.149 0.000 0.876 28 D CB 1.267 41.986 40.800 -0.135 0.000 1.161 28 D HN 0.538 nan 8.370 nan 0.000 0.478 29 V N 1.385 121.078 119.914 -0.368 0.000 3.070 29 V HA 0.308 4.421 4.120 -0.012 0.000 0.345 29 V C 1.012 176.855 176.094 -0.417 0.000 1.403 29 V CA 0.328 62.242 62.300 -0.645 0.000 1.155 29 V CB -0.680 31.022 31.823 -0.202 0.000 1.140 29 V HN 0.697 nan 8.190 nan 0.000 0.505 30 S N 2.313 117.845 115.700 -0.280 0.000 4.114 30 S HA -0.326 4.137 4.470 -0.012 0.000 0.618 30 S C 1.224 175.927 174.600 0.172 0.000 1.937 30 S CA 3.105 61.289 58.200 -0.026 0.000 4.228 30 S CB -1.632 61.593 63.200 0.042 0.000 0.216 30 S HN 2.066 nan 8.310 nan 0.000 0.528 31 T N -0.688 113.977 114.554 0.185 0.000 3.266 31 T HA 0.733 5.076 4.350 -0.012 0.000 0.278 31 T C 0.017 174.796 174.700 0.133 0.000 1.010 31 T CA 0.695 62.947 62.100 0.252 0.000 0.909 31 T CB 0.572 69.590 68.868 0.250 0.000 1.122 31 T HN 1.316 nan 8.240 nan 0.000 0.536 32 A N 1.385 124.245 122.820 0.067 0.000 3.135 32 A HA 0.636 4.949 4.320 -0.012 0.000 0.253 32 A C -0.001 177.517 177.584 -0.109 0.000 1.638 32 A CA -0.400 51.662 52.037 0.041 0.000 1.295 32 A CB -0.587 18.499 19.000 0.144 0.000 1.106 32 A HN 0.465 nan 8.150 nan 0.000 0.648 33 V N 0.588 120.390 119.914 -0.186 0.000 2.588 33 V HA 0.710 4.823 4.120 -0.012 0.000 0.304 33 V C 0.294 176.273 176.094 -0.192 0.000 1.042 33 V CA -0.340 61.739 62.300 -0.367 0.000 0.877 33 V CB 1.540 32.854 31.823 -0.849 0.000 0.996 33 V HN 0.741 nan 8.190 nan 0.000 0.425 34 A N 3.920 126.596 122.820 -0.240 0.000 2.330 34 A HA 0.928 5.242 4.320 -0.012 0.000 0.329 34 A C -1.702 175.685 177.584 -0.328 0.000 1.135 34 A CA -0.548 51.386 52.037 -0.171 0.000 0.817 34 A CB 1.106 20.012 19.000 -0.157 0.000 1.269 34 A HN 0.799 nan 8.150 nan 0.000 0.469 35 W N -0.148 121.045 121.300 -0.178 0.000 2.702 35 W HA 0.650 5.302 4.660 -0.012 0.000 0.331 35 W C -1.266 175.098 176.519 -0.259 0.000 1.049 35 W CA 0.059 57.371 57.345 -0.055 0.000 1.230 35 W CB 1.550 31.038 29.460 0.046 0.000 1.408 35 W HN 0.601 nan 8.180 nan 0.000 0.492 36 Y N 1.235 121.792 120.300 0.427 0.000 2.485 36 Y HA 0.370 4.914 4.550 -0.011 0.000 0.345 36 Y C 0.016 176.072 175.900 0.259 0.000 0.998 36 Y CA -1.285 56.985 58.100 0.283 0.000 1.059 36 Y CB 2.139 40.758 38.460 0.264 0.000 1.234 36 Y HN 0.282 nan 8.280 nan 0.000 0.461 37 Q N 2.900 122.825 119.800 0.208 0.000 2.293 37 Q HA 0.395 4.728 4.340 -0.012 0.000 0.261 37 Q C -1.505 174.484 176.000 -0.019 0.000 0.960 37 Q CA -0.802 54.931 55.803 -0.117 0.000 0.882 37 Q CB 1.796 30.404 28.738 -0.218 0.000 1.275 37 Q HN 0.811 nan 8.270 nan 0.000 0.445 38 Q N 3.082 122.847 119.800 -0.059 0.000 2.323 38 Q HA 0.407 4.740 4.340 -0.012 0.000 0.271 38 Q C -1.643 174.345 176.000 -0.019 0.000 1.048 38 Q CA -0.641 55.173 55.803 0.018 0.000 0.792 38 Q CB 1.762 30.581 28.738 0.135 0.000 1.280 38 Q HN 0.458 nan 8.270 nan 0.000 0.441 39 K N 3.146 123.545 120.400 -0.002 0.000 2.166 39 K HA 0.524 4.837 4.320 -0.012 0.000 0.245 39 K C -2.584 174.031 176.600 0.024 0.000 0.967 39 K CA -1.994 54.301 56.287 0.014 0.000 0.863 39 K CB 1.290 33.802 32.500 0.021 0.000 1.107 39 K HN 0.381 nan 8.250 nan 0.000 0.436 40 P HA 0.031 nan 4.420 nan 0.000 0.264 40 P C 0.244 177.556 177.300 0.019 0.000 1.193 40 P CA 0.755 63.874 63.100 0.031 0.000 0.763 40 P CB 0.566 32.289 31.700 0.038 0.000 0.810 41 G N 1.422 110.229 108.800 0.012 0.000 2.184 41 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.264 41 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.264 41 G C 0.094 174.992 174.900 -0.004 0.000 0.975 41 G CA 0.038 45.140 45.100 0.003 0.000 0.642 41 G HN 0.532 nan 8.290 nan 0.000 0.536 42 K N -0.074 120.324 120.400 -0.003 0.000 2.350 42 K HA 0.812 5.125 4.320 -0.012 0.000 0.241 42 K C 0.363 176.950 176.600 -0.022 0.000 0.994 42 K CA -0.191 56.091 56.287 -0.008 0.000 0.839 42 K CB 1.838 34.339 32.500 0.001 0.000 1.244 42 K HN 0.642 nan 8.250 nan 0.000 0.443 43 A N 2.055 124.859 122.820 -0.027 0.000 2.386 43 A HA 0.397 4.710 4.320 -0.012 0.000 0.248 43 A C -2.167 175.398 177.584 -0.031 0.000 1.082 43 A CA -0.920 51.090 52.037 -0.045 0.000 0.789 43 A CB -0.640 18.335 19.000 -0.040 0.000 1.025 43 A HN 0.338 nan 8.150 nan 0.000 0.490 44 P HA 0.171 nan 4.420 nan 0.000 0.268 44 P C -0.693 176.655 177.300 0.080 0.000 1.208 44 P CA 0.200 63.303 63.100 0.005 0.000 0.777 44 P CB 0.412 32.037 31.700 -0.124 0.000 0.875 45 K N 1.720 122.205 120.400 0.142 0.000 2.345 45 K HA 0.386 4.699 4.320 -0.012 0.000 0.255 45 K C -0.711 175.965 176.600 0.127 0.000 0.934 45 K CA -1.138 55.207 56.287 0.097 0.000 0.801 45 K CB 1.840 34.352 32.500 0.020 0.000 1.137 45 K HN 0.285 nan 8.250 nan 0.000 0.424 46 L N 4.068 125.287 121.223 -0.006 0.000 2.410 46 L HA 0.096 4.429 4.340 -0.012 0.000 0.273 46 L C 0.368 177.121 176.870 -0.194 0.000 1.152 46 L CA 0.572 55.267 54.840 -0.243 0.000 0.855 46 L CB 0.242 42.071 42.059 -0.385 0.000 1.129 46 L HN 0.733 nan 8.230 nan 0.000 0.463 47 L N 5.055 126.184 121.223 -0.156 0.000 2.433 47 L HA 0.378 4.711 4.340 -0.012 0.000 0.200 47 L C 0.100 177.002 176.870 0.053 0.000 1.059 47 L CA 0.138 54.925 54.840 -0.088 0.000 0.835 47 L CB 0.169 42.131 42.059 -0.162 0.000 1.076 47 L HN 0.458 nan 8.230 nan 0.000 0.481 48 I N -0.717 119.903 120.570 0.085 0.000 2.656 48 I HA 0.258 4.421 4.170 -0.012 0.000 0.292 48 I C -1.361 174.872 176.117 0.194 0.000 1.144 48 I CA -0.843 60.548 61.300 0.152 0.000 1.038 48 I CB 2.476 40.592 38.000 0.193 0.000 1.244 48 I HN -0.043 nan 8.210 nan 0.000 0.420 49 Y N 1.633 122.038 120.300 0.175 0.000 2.633 49 Y HA 0.617 5.160 4.550 -0.012 0.000 0.339 49 Y C 0.607 176.633 175.900 0.209 0.000 1.045 49 Y CA -1.563 56.612 58.100 0.126 0.000 1.098 49 Y CB 1.293 39.807 38.460 0.090 0.000 1.296 49 Y HN 0.533 nan 8.280 nan 0.000 0.494 50 S N 0.361 116.232 115.700 0.286 0.000 3.549 50 S HA -0.116 4.347 4.470 -0.012 0.000 0.366 50 S C 0.985 175.750 174.600 0.275 0.000 1.012 50 S CA 1.499 59.843 58.200 0.239 0.000 1.141 50 S CB -1.927 61.385 63.200 0.187 0.000 0.910 50 S HN 2.186 nan 8.310 nan 0.000 0.471 51 A N -1.060 121.895 122.820 0.224 0.000 2.617 51 A HA -0.336 3.977 4.320 -0.012 0.000 0.236 51 A C 1.597 179.338 177.584 0.262 0.000 0.551 51 A CA 2.365 54.581 52.037 0.298 0.000 1.144 51 A CB -2.246 16.994 19.000 0.400 0.000 1.384 51 A HN 2.082 nan 8.150 nan 0.000 0.694 52 S N -2.432 113.368 115.700 0.166 0.000 2.893 52 S HA 0.625 5.088 4.470 -0.012 0.000 0.258 52 S C -0.143 174.321 174.600 -0.226 0.000 1.034 52 S CA 0.064 58.250 58.200 -0.023 0.000 1.167 52 S CB -0.018 63.124 63.200 -0.096 0.000 1.137 52 S HN 0.689 nan 8.310 nan 0.000 0.650 53 F N 2.235 122.027 119.950 -0.262 0.000 2.405 53 F HA 0.594 5.114 4.527 -0.012 0.000 0.355 53 F C -0.055 175.490 175.800 -0.425 0.000 1.121 53 F CA -1.270 56.452 58.000 -0.464 0.000 1.112 53 F CB 1.202 39.633 39.000 -0.948 0.000 1.126 53 F HN 0.098 nan 8.300 nan 0.000 0.481 54 L N 5.558 126.740 121.223 -0.068 0.000 2.319 54 L HA 0.213 4.546 4.340 -0.012 0.000 0.280 54 L C -0.609 176.362 176.870 0.168 0.000 1.099 54 L CA -0.293 54.577 54.840 0.049 0.000 0.828 54 L CB -0.103 41.983 42.059 0.044 0.000 1.150 54 L HN 0.499 nan 8.230 nan 0.000 0.442 55 Y N 3.647 124.039 120.300 0.153 0.000 2.480 55 Y HA 0.101 4.644 4.550 -0.011 0.000 0.338 55 Y C 0.859 176.844 175.900 0.141 0.000 1.220 55 Y CA 0.193 58.433 58.100 0.235 0.000 1.430 55 Y CB 0.681 39.251 38.460 0.184 0.000 1.311 55 Y HN 0.717 nan 8.280 nan 0.000 0.575 56 S N 3.379 118.866 115.700 -0.355 0.000 2.549 56 S HA 0.323 4.786 4.470 -0.012 0.000 0.286 56 S C 0.929 175.546 174.600 0.027 0.000 1.314 56 S CA 0.714 58.821 58.200 -0.155 0.000 1.062 56 S CB 0.264 63.314 63.200 -0.250 0.000 0.865 56 S HN 1.224 nan 8.310 nan 0.000 0.498 57 G N 1.760 110.596 108.800 0.060 0.000 2.199 57 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.254 57 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.254 57 G C 0.135 175.106 174.900 0.117 0.000 0.982 57 G CA 0.014 45.170 45.100 0.092 0.000 0.632 57 G HN 0.717 nan 8.290 nan 0.000 0.529 58 V N 2.760 122.757 119.914 0.139 0.000 2.530 58 V HA 0.421 4.534 4.120 -0.012 0.000 0.282 58 V C -1.212 174.980 176.094 0.163 0.000 1.048 58 V CA -1.150 61.226 62.300 0.126 0.000 0.997 58 V CB 1.179 33.059 31.823 0.097 0.000 0.987 58 V HN 0.173 nan 8.190 nan 0.000 0.477 59 P HA 0.091 nan 4.420 nan 0.000 0.267 59 P C 0.686 178.126 177.300 0.234 0.000 1.200 59 P CA -0.029 63.209 63.100 0.229 0.000 0.772 59 P CB 0.479 32.336 31.700 0.262 0.000 0.855 60 S N 2.493 118.257 115.700 0.106 0.000 2.555 60 S HA -0.126 4.337 4.470 -0.012 0.000 0.230 60 S C 1.495 176.094 174.600 -0.003 0.000 0.978 60 S CA 0.159 58.392 58.200 0.056 0.000 0.934 60 S CB -0.668 62.543 63.200 0.018 0.000 0.766 60 S HN 0.546 nan 8.310 nan 0.000 0.533 61 R N 0.423 120.885 120.500 -0.063 0.000 2.193 61 R HA 0.036 4.369 4.340 -0.012 0.000 0.229 61 R C -0.323 175.784 176.300 -0.322 0.000 1.110 61 R CA 0.550 56.518 56.100 -0.220 0.000 0.988 61 R CB -0.692 29.414 30.300 -0.323 0.000 0.871 61 R HN 0.386 nan 8.270 nan 0.000 0.458 62 F N 2.087 121.989 119.950 -0.079 0.000 2.412 62 F HA 0.263 4.783 4.527 -0.012 0.000 0.348 62 F C 0.597 176.328 175.800 -0.115 0.000 1.102 62 F CA -0.085 57.849 58.000 -0.109 0.000 1.196 62 F CB 1.458 40.420 39.000 -0.064 0.000 1.144 62 F HN 0.124 nan 8.300 nan 0.000 0.541 63 S N 1.204 116.910 115.700 0.009 0.000 2.570 63 S HA 0.907 5.370 4.470 -0.012 0.000 0.270 63 S C -0.786 173.747 174.600 -0.112 0.000 1.149 63 S CA -0.785 57.386 58.200 -0.049 0.000 0.837 63 S CB 1.690 64.844 63.200 -0.078 0.000 1.124 63 S HN 0.959 nan 8.310 nan 0.000 0.465 64 G N 0.328 109.083 108.800 -0.075 0.000 2.563 64 G HA2 0.755 4.708 3.960 -0.012 0.000 0.302 64 G HA3 0.755 4.708 3.960 -0.012 0.000 0.302 64 G C -0.792 174.126 174.900 0.030 0.000 1.301 64 G CA -0.469 44.609 45.100 -0.038 0.000 0.965 64 G HN 1.589 nan 8.290 nan 0.000 0.480 65 S N -0.883 114.872 115.700 0.091 0.000 2.618 65 S HA 0.972 5.435 4.470 -0.012 0.000 0.277 65 S C -0.147 174.538 174.600 0.142 0.000 1.138 65 S CA -0.198 58.049 58.200 0.079 0.000 0.844 65 S CB 1.908 65.108 63.200 0.001 0.000 1.127 65 S HN 2.579 nan 8.310 nan 0.000 0.474 66 G N -0.305 108.514 108.800 0.032 0.000 2.362 66 G HA2 0.425 4.378 3.960 -0.012 0.000 0.656 66 G HA3 0.425 4.378 3.960 -0.012 0.000 0.656 66 G C -0.888 173.876 174.900 -0.227 0.000 1.376 66 G CA -0.153 44.816 45.100 -0.217 0.000 0.971 66 G HN 1.498 nan 8.290 nan 0.000 0.636 67 S N -1.028 114.361 115.700 -0.519 0.000 2.552 67 S HA 0.855 5.318 4.470 -0.012 0.000 0.272 67 S C 0.964 175.364 174.600 -0.333 0.000 1.150 67 S CA 1.387 59.448 58.200 -0.233 0.000 0.849 67 S CB 1.086 64.250 63.200 -0.059 0.000 1.113 67 S HN 2.928 nan 8.310 nan 0.000 0.458 68 G N 2.316 111.081 108.800 -0.057 0.000 2.950 68 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.299 68 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.299 68 G C 0.949 175.869 174.900 0.034 0.000 1.310 68 G CA 1.604 46.675 45.100 -0.048 0.000 0.994 68 G HN 1.880 nan 8.290 nan 0.000 0.575 69 T N -2.408 112.094 114.554 -0.087 0.000 2.975 69 T HA 0.420 4.763 4.350 -0.012 0.000 0.257 69 T C 0.042 174.736 174.700 -0.010 0.000 1.003 69 T CA 1.074 63.208 62.100 0.056 0.000 0.932 69 T CB 0.678 69.561 68.868 0.026 0.000 1.087 69 T HN 0.476 nan 8.240 nan 0.000 0.512 70 D N 0.934 121.082 120.400 -0.419 0.000 2.492 70 D HA 0.533 5.166 4.640 -0.012 0.000 0.248 70 D C -1.462 174.475 176.300 -0.605 0.000 1.101 70 D CA -0.270 53.554 54.000 -0.293 0.000 0.840 70 D CB 1.613 42.315 40.800 -0.165 0.000 1.209 70 D HN 0.228 nan 8.370 nan 0.000 0.524 71 F N 0.435 120.464 119.950 0.131 0.000 2.576 71 F HA 0.445 4.965 4.527 -0.012 0.000 0.313 71 F C 0.563 176.543 175.800 0.299 0.000 1.078 71 F CA -0.747 57.385 58.000 0.220 0.000 0.921 71 F CB 2.366 41.523 39.000 0.262 0.000 1.232 71 F HN 0.030 nan 8.300 nan 0.000 0.459 72 T N 1.154 115.941 114.554 0.388 0.000 2.912 72 T HA 0.636 4.979 4.350 -0.012 0.000 0.299 72 T C -1.681 172.934 174.700 -0.142 0.000 1.052 72 T CA -0.797 61.394 62.100 0.151 0.000 0.996 72 T CB 1.837 70.719 68.868 0.024 0.000 1.070 72 T HN 0.670 nan 8.240 nan 0.000 0.465 73 L N 2.661 123.524 121.223 -0.600 0.000 2.322 73 L HA 0.653 4.986 4.340 -0.012 0.000 0.281 73 L C -0.958 175.623 176.870 -0.482 0.000 1.014 73 L CA -0.284 54.022 54.840 -0.891 0.000 0.815 73 L CB 1.610 42.619 42.059 -1.750 0.000 1.247 73 L HN 0.998 nan 8.230 nan 0.000 0.421 74 T N 6.172 120.521 114.554 -0.341 0.000 2.824 74 T HA 0.563 4.906 4.350 -0.012 0.000 0.282 74 T C -0.081 174.447 174.700 -0.287 0.000 0.993 74 T CA -0.280 61.661 62.100 -0.264 0.000 0.967 74 T CB 1.584 70.338 68.868 -0.189 0.000 0.960 74 T HN 0.424 nan 8.240 nan 0.000 0.441 75 I N 2.782 123.147 120.570 -0.342 0.000 2.330 75 I HA 0.215 4.378 4.170 -0.012 0.000 0.289 75 I C 1.606 177.523 176.117 -0.333 0.000 1.001 75 I CA -0.608 60.415 61.300 -0.463 0.000 1.193 75 I CB 1.685 39.339 38.000 -0.576 0.000 1.345 75 I HN 0.763 nan 8.210 nan 0.000 0.461 76 S N 3.088 118.607 115.700 -0.302 0.000 2.383 76 S HA -0.069 4.394 4.470 -0.012 0.000 0.227 76 S C 0.921 175.413 174.600 -0.179 0.000 1.026 76 S CA 0.549 58.627 58.200 -0.203 0.000 0.981 76 S CB 0.074 63.174 63.200 -0.166 0.000 0.818 76 S HN 0.613 nan 8.310 nan 0.000 0.472 77 S N 0.371 115.945 115.700 -0.210 0.000 2.609 77 S HA 0.486 4.949 4.470 -0.012 0.000 0.250 77 S C -1.042 173.439 174.600 -0.198 0.000 1.112 77 S CA -0.839 57.263 58.200 -0.163 0.000 1.102 77 S CB 0.586 63.715 63.200 -0.118 0.000 1.124 77 S HN 0.425 nan 8.310 nan 0.000 0.460 78 L N 4.701 125.804 121.223 -0.200 0.000 2.453 78 L HA 0.453 4.786 4.340 -0.012 0.000 0.272 78 L C 0.029 176.787 176.870 -0.187 0.000 1.182 78 L CA 0.957 55.640 54.840 -0.261 0.000 0.858 78 L CB 0.655 42.540 42.059 -0.290 0.000 1.120 78 L HN 0.633 nan 8.230 nan 0.000 0.474 79 Q N 5.570 125.252 119.800 -0.196 0.000 2.248 79 Q HA 0.380 4.713 4.340 -0.012 0.000 0.263 79 Q C -1.823 174.162 176.000 -0.026 0.000 1.007 79 Q CA -2.003 53.756 55.803 -0.073 0.000 0.877 79 Q CB 1.132 29.846 28.738 -0.039 0.000 1.315 79 Q HN 0.382 nan 8.270 nan 0.000 0.454 80 P HA -0.216 nan 4.420 nan 0.000 0.217 80 P C 0.844 178.302 177.300 0.262 0.000 1.148 80 P CA 1.508 64.773 63.100 0.276 0.000 0.834 80 P CB 0.314 32.114 31.700 0.168 0.000 0.783 81 E N -1.030 119.254 120.200 0.139 0.000 2.511 81 E HA -0.108 4.235 4.350 -0.012 0.000 0.196 81 E C 0.428 177.109 176.600 0.135 0.000 1.066 81 E CA 0.817 57.300 56.400 0.137 0.000 0.871 81 E CB -0.657 29.110 29.700 0.111 0.000 0.863 81 E HN 0.263 nan 8.360 nan 0.000 0.520 82 D N 0.460 120.887 120.400 0.045 0.000 2.354 82 D HA 0.069 4.702 4.640 -0.012 0.000 0.209 82 D C -0.243 176.068 176.300 0.019 0.000 1.015 82 D CA 0.027 54.064 54.000 0.061 0.000 0.867 82 D CB -0.228 40.520 40.800 -0.086 0.000 0.933 82 D HN 0.135 nan 8.370 nan 0.000 0.520 83 F N 1.328 121.381 119.950 0.172 0.000 2.533 83 F HA 0.381 4.901 4.527 -0.011 0.000 0.378 83 F C 1.002 176.867 175.800 0.109 0.000 1.070 83 F CA -0.106 57.984 58.000 0.149 0.000 1.172 83 F CB 0.461 39.515 39.000 0.090 0.000 1.085 83 F HN -0.146 nan 8.300 nan 0.000 0.552 84 A N 1.942 124.903 122.820 0.235 0.000 2.361 84 A HA 0.658 4.971 4.320 -0.012 0.000 0.297 84 A C -0.971 176.600 177.584 -0.023 0.000 1.036 84 A CA -0.960 51.091 52.037 0.024 0.000 0.589 84 A CB 0.505 19.401 19.000 -0.174 0.000 1.418 84 A HN 0.367 nan 8.150 nan 0.000 0.539 85 T N 0.634 115.095 114.554 -0.155 0.000 2.859 85 T HA 0.675 5.018 4.350 -0.012 0.000 0.281 85 T C -1.455 173.030 174.700 -0.358 0.000 1.005 85 T CA 0.237 62.245 62.100 -0.153 0.000 1.025 85 T CB 0.547 69.336 68.868 -0.131 0.000 0.977 85 T HN 0.381 nan 8.240 nan 0.000 0.458 86 Y N 1.028 121.282 120.300 -0.075 0.000 2.409 86 Y HA 0.555 5.098 4.550 -0.011 0.000 0.343 86 Y C -0.788 175.131 175.900 0.032 0.000 0.973 86 Y CA -1.032 57.137 58.100 0.115 0.000 1.064 86 Y CB 1.492 40.081 38.460 0.214 0.000 1.207 86 Y HN 0.595 nan 8.280 nan 0.000 0.452 87 Y N 1.804 122.405 120.300 0.501 0.000 2.391 87 Y HA 0.520 5.063 4.550 -0.012 0.000 0.341 87 Y C 0.112 176.173 175.900 0.268 0.000 0.965 87 Y CA -1.270 57.050 58.100 0.367 0.000 1.067 87 Y CB 1.423 40.071 38.460 0.313 0.000 1.199 87 Y HN 0.790 nan 8.280 nan 0.000 0.450 88 c N 2.088 120.678 118.600 -0.016 0.000 2.362 88 c HA 0.800 5.363 4.570 -0.012 0.000 0.363 88 c C -0.531 173.431 174.090 -0.213 0.000 1.220 88 c CA -0.494 55.459 56.329 -0.626 0.000 2.379 88 c CB 1.398 43.157 42.510 -1.253 0.000 2.351 88 c HN 0.866 nan 8.230 nan 0.000 0.582 89 Q N 1.387 120.958 119.800 -0.382 0.000 2.320 89 Q HA 0.390 4.723 4.340 -0.012 0.000 0.272 89 Q C -1.696 174.063 176.000 -0.401 0.000 1.023 89 Q CA -0.007 55.529 55.803 -0.444 0.000 0.855 89 Q CB 2.294 30.681 28.738 -0.585 0.000 1.367 89 Q HN 1.004 nan 8.270 nan 0.000 0.406 90 Q N 0.795 120.386 119.800 -0.349 0.000 2.245 90 Q HA 0.584 4.917 4.340 -0.012 0.000 0.256 90 Q C -0.535 175.357 176.000 -0.180 0.000 0.942 90 Q CA -0.328 55.326 55.803 -0.248 0.000 0.896 90 Q CB 1.825 30.454 28.738 -0.181 0.000 1.272 90 Q HN 0.497 nan 8.270 nan 0.000 0.442 91 S N 1.409 117.049 115.700 -0.101 0.000 2.751 91 S HA 0.115 4.578 4.470 -0.012 0.000 0.247 91 S C 0.035 174.641 174.600 0.010 0.000 1.103 91 S CA -0.570 57.593 58.200 -0.061 0.000 1.090 91 S CB -0.388 62.769 63.200 -0.072 0.000 0.928 91 S HN 0.675 nan 8.310 nan 0.000 0.502 92 Y N 3.490 123.742 120.300 -0.080 0.000 2.200 92 Y HA 0.056 4.599 4.550 -0.012 0.000 0.290 92 Y C 1.130 177.010 175.900 -0.034 0.000 1.137 92 Y CA 1.808 59.881 58.100 -0.044 0.000 1.163 92 Y CB -0.369 38.072 38.460 -0.033 0.000 0.988 92 Y HN 0.580 nan 8.280 nan 0.000 0.518 93 T N -3.058 111.446 114.554 -0.083 0.000 2.807 93 T HA 0.537 4.880 4.350 -0.012 0.000 0.277 93 T C -0.447 174.204 174.700 -0.081 0.000 1.006 93 T CA -0.750 61.266 62.100 -0.139 0.000 1.006 93 T CB 1.680 70.514 68.868 -0.056 0.000 1.274 93 T HN -0.056 nan 8.240 nan 0.000 0.569 94 T N 3.085 117.596 114.554 -0.072 0.000 2.779 94 T HA 0.629 4.972 4.350 -0.012 0.000 0.280 94 T C -2.378 172.302 174.700 -0.033 0.000 0.987 94 T CA -0.815 61.255 62.100 -0.051 0.000 0.966 94 T CB 1.081 69.919 68.868 -0.050 0.000 0.933 94 T HN 0.681 nan 8.240 nan 0.000 0.442 95 P HA 0.402 nan 4.420 nan 0.000 0.284 95 P C -2.886 174.389 177.300 -0.042 0.000 1.253 95 P CA -1.838 61.246 63.100 -0.026 0.000 0.800 95 P CB 0.227 31.921 31.700 -0.010 0.000 0.961 96 P HA 0.129 nan 4.420 nan 0.000 0.271 96 P C -0.365 176.846 177.300 -0.149 0.000 1.216 96 P CA 0.240 63.263 63.100 -0.128 0.000 0.776 96 P CB 0.395 31.996 31.700 -0.165 0.000 0.881 97 T N -0.515 113.917 114.554 -0.203 0.000 2.900 97 T HA 0.682 5.025 4.350 -0.012 0.000 0.295 97 T C -0.636 173.914 174.700 -0.250 0.000 1.044 97 T CA -0.603 61.422 62.100 -0.125 0.000 0.995 97 T CB 0.748 69.598 68.868 -0.030 0.000 1.072 97 T HN 0.047 nan 8.240 nan 0.000 0.473 98 F N 0.614 120.533 119.950 -0.051 0.000 2.432 98 F HA 0.681 5.201 4.527 -0.011 0.000 0.329 98 F C 1.331 177.138 175.800 0.011 0.000 1.076 98 F CA -0.399 57.578 58.000 -0.039 0.000 1.018 98 F CB 1.456 40.406 39.000 -0.083 0.000 1.201 98 F HN 0.997 nan 8.300 nan 0.000 0.489 99 G N 0.594 109.536 108.800 0.237 0.000 2.616 99 G HA2 0.235 4.188 3.960 -0.012 0.000 0.268 99 G HA3 0.235 4.188 3.960 -0.012 0.000 0.268 99 G C 0.348 175.435 174.900 0.311 0.000 1.213 99 G CA -0.448 44.773 45.100 0.201 0.000 0.926 99 G HN 0.634 nan 8.290 nan 0.000 0.523 100 Q N -0.169 119.762 119.800 0.219 0.000 2.403 100 Q HA 0.276 4.609 4.340 -0.012 0.000 0.203 100 Q C 0.712 176.820 176.000 0.180 0.000 0.932 100 Q CA 0.841 56.774 55.803 0.217 0.000 0.945 100 Q CB -0.182 28.636 28.738 0.132 0.000 1.045 100 Q HN 1.815 nan 8.270 nan 0.000 0.511 101 G N 0.155 108.979 108.800 0.040 0.000 2.697 101 G HA2 -0.091 3.862 3.960 -0.012 0.000 0.686 101 G HA3 -0.091 3.862 3.960 -0.012 0.000 0.686 101 G C -1.030 173.802 174.900 -0.113 0.000 1.179 101 G CA -0.354 44.514 45.100 -0.387 0.000 0.765 101 G HN 0.169 nan 8.290 nan 0.000 0.649 102 T N 1.744 116.250 114.554 -0.080 0.000 2.890 102 T HA 0.498 4.841 4.350 -0.012 0.000 0.295 102 T C 0.068 174.827 174.700 0.097 0.000 0.993 102 T CA -0.628 61.511 62.100 0.065 0.000 0.979 102 T CB 1.630 70.587 68.868 0.149 0.000 0.967 102 T HN 0.669 nan 8.240 nan 0.000 0.441 103 K N 3.240 123.694 120.400 0.089 0.000 2.285 103 K HA 0.488 4.801 4.320 -0.012 0.000 0.286 103 K C -0.669 176.044 176.600 0.188 0.000 1.072 103 K CA -0.470 55.893 56.287 0.128 0.000 0.913 103 K CB 0.510 33.071 32.500 0.101 0.000 1.067 103 K HN 0.338 nan 8.250 nan 0.000 0.479 104 V N 5.109 125.182 119.914 0.265 0.000 2.348 104 V HA 0.214 4.327 4.120 -0.012 0.000 0.270 104 V C -0.123 176.229 176.094 0.430 0.000 1.037 104 V CA -0.462 62.023 62.300 0.308 0.000 0.872 104 V CB 0.967 32.964 31.823 0.290 0.000 1.002 104 V HN 0.820 nan 8.190 nan 0.000 0.464 105 E N 3.908 124.335 120.200 0.379 0.000 2.299 105 E HA 0.617 4.960 4.350 -0.012 0.000 0.260 105 E C -0.972 175.717 176.600 0.148 0.000 0.944 105 E CA -1.026 55.543 56.400 0.281 0.000 0.815 105 E CB 2.624 32.467 29.700 0.237 0.000 1.252 105 E HN 0.533 nan 8.360 nan 0.000 0.418 106 I N 1.578 121.990 120.570 -0.263 0.000 2.325 106 I HA 0.212 4.375 4.170 -0.012 0.000 0.291 106 I C 0.239 176.246 176.117 -0.184 0.000 1.019 106 I CA -0.458 60.517 61.300 -0.543 0.000 1.302 106 I CB 0.570 38.074 38.000 -0.828 0.000 1.401 106 I HN 0.203 nan 8.210 nan 0.000 0.485 107 K N 6.974 127.325 120.400 -0.081 0.000 2.350 107 K HA 0.363 4.676 4.320 -0.012 0.000 0.279 107 K C -0.200 176.241 176.600 -0.263 0.000 1.027 107 K CA -0.167 56.090 56.287 -0.051 0.000 0.969 107 K CB 0.703 33.230 32.500 0.044 0.000 0.954 107 K HN 0.715 nan 8.250 nan 0.000 0.474 108 R N 0.097 120.289 120.500 -0.512 0.000 2.810 108 R HA 0.356 4.689 4.340 -0.012 0.000 0.266 108 R C -0.988 175.100 176.300 -0.353 0.000 1.061 108 R CA -1.043 54.768 56.100 -0.482 0.000 0.943 108 R CB 0.237 30.171 30.300 -0.610 0.000 1.237 108 R HN 0.543 nan 8.270 nan 0.000 0.459 109 T N -0.870 113.571 114.554 -0.188 0.000 2.898 109 T HA 0.264 4.607 4.350 -0.012 0.000 0.301 109 T C 0.644 175.405 174.700 0.101 0.000 1.049 109 T CA -0.795 61.293 62.100 -0.021 0.000 1.095 109 T CB 0.855 69.718 68.868 -0.009 0.000 0.976 109 T HN 0.322 nan 8.240 nan 0.000 0.539 110 V N 1.848 121.883 119.914 0.202 0.000 2.617 110 V HA 0.414 4.527 4.120 -0.012 0.000 0.304 110 V C 0.746 176.984 176.094 0.239 0.000 1.040 110 V CA 0.274 62.749 62.300 0.293 0.000 1.149 110 V CB -0.295 31.649 31.823 0.203 0.000 0.914 110 V HN 1.247 nan 8.190 nan 0.000 0.487 111 A N 4.747 127.759 122.820 0.321 0.000 2.375 111 A HA 0.814 5.127 4.320 -0.012 0.000 0.295 111 A C 0.008 177.724 177.584 0.219 0.000 1.066 111 A CA -0.182 51.987 52.037 0.219 0.000 0.722 111 A CB 1.213 20.314 19.000 0.168 0.000 1.206 111 A HN 1.362 nan 8.150 nan 0.000 0.435 112 A N 4.316 127.221 122.820 0.142 0.000 2.462 112 A HA 0.614 4.927 4.320 -0.012 0.000 0.243 112 A C -2.107 175.452 177.584 -0.043 0.000 1.076 112 A CA -0.938 51.127 52.037 0.046 0.000 0.773 112 A CB -0.426 18.603 19.000 0.049 0.000 1.010 112 A HN 0.606 nan 8.150 nan 0.000 0.493 113 P HA 0.146 nan 4.420 nan 0.000 0.271 113 P C -0.497 176.716 177.300 -0.144 0.000 1.216 113 P CA -0.069 62.956 63.100 -0.125 0.000 0.776 113 P CB 0.814 32.294 31.700 -0.366 0.000 0.881 114 S N 1.331 116.953 115.700 -0.130 0.000 2.489 114 S HA 0.298 4.761 4.470 -0.012 0.000 0.277 114 S C 0.144 174.376 174.600 -0.612 0.000 1.230 114 S CA -0.531 57.461 58.200 -0.346 0.000 1.053 114 S CB 0.339 63.400 63.200 -0.231 0.000 0.955 114 S HN 0.196 nan 8.310 nan 0.000 0.488 115 V N 5.139 124.621 119.914 -0.720 0.000 2.417 115 V HA 0.562 4.675 4.120 -0.012 0.000 0.291 115 V C -0.901 174.758 176.094 -0.724 0.000 1.024 115 V CA -0.571 61.398 62.300 -0.551 0.000 0.861 115 V CB 0.489 32.123 31.823 -0.316 0.000 0.985 115 V HN 0.714 nan 8.190 nan 0.000 0.436 116 F N 4.465 124.391 119.950 -0.041 0.000 2.551 116 F HA 0.678 5.199 4.527 -0.010 0.000 0.316 116 F C -0.176 175.526 175.800 -0.163 0.000 1.089 116 F CA -0.873 57.045 58.000 -0.136 0.000 0.915 116 F CB 1.911 40.820 39.000 -0.151 0.000 1.186 116 F HN 0.305 nan 8.300 nan 0.000 0.456 117 I N 2.516 123.031 120.570 -0.093 0.000 2.509 117 I HA 0.557 4.720 4.170 -0.012 0.000 0.293 117 I C -1.742 174.209 176.117 -0.277 0.000 1.020 117 I CA -0.724 60.582 61.300 0.010 0.000 1.088 117 I CB 1.395 39.530 38.000 0.225 0.000 1.267 117 I HN 0.438 nan 8.210 nan 0.000 0.430 118 F N 7.643 127.688 119.950 0.158 0.000 2.460 118 F HA 0.518 5.039 4.527 -0.010 0.000 0.341 118 F C -2.223 173.513 175.800 -0.108 0.000 1.130 118 F CA -2.169 55.827 58.000 -0.007 0.000 0.962 118 F CB 1.184 40.194 39.000 0.017 0.000 1.171 118 F HN 0.257 nan 8.300 nan 0.000 0.436 119 P HA 0.151 nan 4.420 nan 0.000 0.271 119 P C -2.552 174.638 177.300 -0.183 0.000 1.233 119 P CA -1.157 61.671 63.100 -0.453 0.000 0.789 119 P CB -0.092 31.119 31.700 -0.814 0.000 0.951 120 P HA 0.034 nan 4.420 nan 0.000 0.265 120 P C -0.165 177.039 177.300 -0.160 0.000 1.193 120 P CA 0.496 63.444 63.100 -0.254 0.000 0.765 120 P CB 0.100 31.516 31.700 -0.473 0.000 0.823 121 S N 1.921 117.554 115.700 -0.111 0.000 2.563 121 S HA -0.039 4.424 4.470 -0.012 0.000 0.284 121 S C 1.202 175.764 174.600 -0.063 0.000 1.331 121 S CA -0.101 58.056 58.200 -0.073 0.000 1.047 121 S CB 0.041 63.203 63.200 -0.064 0.000 0.859 121 S HN 0.462 nan 8.310 nan 0.000 0.514 122 D N 2.303 122.682 120.400 -0.035 0.000 2.149 122 D HA -0.115 4.518 4.640 -0.012 0.000 0.198 122 D C 1.715 178.002 176.300 -0.021 0.000 0.990 122 D CA 1.242 55.232 54.000 -0.016 0.000 0.839 122 D CB -0.069 40.728 40.800 -0.004 0.000 0.948 122 D HN 0.675 nan 8.370 nan 0.000 0.460 123 E N 0.589 120.772 120.200 -0.028 0.000 2.077 123 E HA -0.222 4.121 4.350 -0.012 0.000 0.193 123 E C 2.100 178.680 176.600 -0.035 0.000 0.989 123 E CA 0.765 57.148 56.400 -0.028 0.000 0.800 123 E CB -0.141 29.541 29.700 -0.031 0.000 0.746 123 E HN 0.353 nan 8.360 nan 0.000 0.452 124 Q N 0.570 120.340 119.800 -0.050 0.000 2.046 124 Q HA -0.168 4.165 4.340 -0.012 0.000 0.200 124 Q C 2.204 178.171 176.000 -0.055 0.000 0.975 124 Q CA 0.764 56.531 55.803 -0.059 0.000 0.836 124 Q CB 0.065 28.752 28.738 -0.085 0.000 0.896 124 Q HN 0.161 nan 8.270 nan 0.000 0.428 125 L N 1.705 122.893 121.223 -0.058 0.000 2.127 125 L HA -0.209 4.124 4.340 -0.012 0.000 0.211 125 L C 2.177 179.044 176.870 -0.006 0.000 1.089 125 L CA 2.072 56.889 54.840 -0.038 0.000 0.757 125 L CB -0.663 41.387 42.059 -0.014 0.000 0.899 125 L HN 0.332 nan 8.230 nan 0.000 0.434 126 K N -2.067 118.330 120.400 -0.006 0.000 2.209 126 K HA -0.048 4.265 4.320 -0.012 0.000 0.204 126 K C 1.530 178.130 176.600 -0.000 0.000 1.048 126 K CA 1.523 57.812 56.287 0.002 0.000 0.940 126 K CB -0.494 32.005 32.500 -0.001 0.000 0.729 126 K HN 0.124 nan 8.250 nan 0.000 0.451 127 S N 0.202 115.897 115.700 -0.009 0.000 2.631 127 S HA 0.198 4.661 4.470 -0.012 0.000 0.217 127 S C 1.129 175.724 174.600 -0.007 0.000 0.958 127 S CA 0.145 58.339 58.200 -0.010 0.000 0.920 127 S CB 0.473 63.663 63.200 -0.017 0.000 0.776 127 S HN 0.700 nan 8.310 nan 0.000 0.517 128 G N 1.147 109.946 108.800 -0.001 0.000 2.157 128 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.248 128 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.248 128 G C 0.179 175.078 174.900 -0.001 0.000 0.979 128 G CA 0.377 45.480 45.100 0.006 0.000 0.650 128 G HN 0.547 nan 8.290 nan 0.000 0.529 129 T N -0.392 114.149 114.554 -0.022 0.000 2.907 129 T HA 0.812 5.155 4.350 -0.012 0.000 0.292 129 T C -0.593 174.051 174.700 -0.094 0.000 1.043 129 T CA 0.651 62.725 62.100 -0.043 0.000 1.003 129 T CB 1.551 70.393 68.868 -0.043 0.000 1.084 129 T HN 1.651 nan 8.240 nan 0.000 0.483 130 A N 2.416 125.157 122.820 -0.132 0.000 2.375 130 A HA 0.701 5.014 4.320 -0.012 0.000 0.295 130 A C -0.600 176.846 177.584 -0.230 0.000 1.066 130 A CA -0.602 51.273 52.037 -0.269 0.000 0.722 130 A CB 1.396 20.147 19.000 -0.416 0.000 1.206 130 A HN 0.663 nan 8.150 nan 0.000 0.435 131 S N 1.144 116.710 115.700 -0.223 0.000 2.498 131 S HA 0.572 5.035 4.470 -0.012 0.000 0.317 131 S C -0.324 174.179 174.600 -0.162 0.000 1.090 131 S CA -0.502 57.600 58.200 -0.164 0.000 1.089 131 S CB 1.392 64.531 63.200 -0.101 0.000 0.997 131 S HN 0.658 nan 8.310 nan 0.000 0.470 132 V N 3.704 123.526 119.914 -0.154 0.000 2.398 132 V HA 0.493 4.606 4.120 -0.012 0.000 0.286 132 V C -0.276 175.926 176.094 0.180 0.000 1.026 132 V CA -0.719 61.577 62.300 -0.006 0.000 0.868 132 V CB 1.387 33.188 31.823 -0.037 0.000 0.982 132 V HN 0.643 nan 8.190 nan 0.000 0.443 133 V N 4.109 124.245 119.914 0.370 0.000 2.384 133 V HA 0.362 4.475 4.120 -0.012 0.000 0.287 133 V C -0.085 176.370 176.094 0.601 0.000 1.020 133 V CA -0.440 62.127 62.300 0.444 0.000 0.850 133 V CB 1.652 33.637 31.823 0.270 0.000 0.987 133 V HN 1.040 nan 8.190 nan 0.000 0.436 134 c N 7.337 126.267 118.600 0.549 0.000 2.303 134 c HA 0.672 5.235 4.570 -0.012 0.000 0.326 134 c C -0.399 173.842 174.090 0.252 0.000 1.285 134 c CA -0.561 55.938 56.329 0.282 0.000 1.675 134 c CB -0.006 42.437 42.510 -0.112 0.000 2.289 134 c HN 0.924 nan 8.230 nan 0.000 0.512 135 L N 6.635 128.023 121.223 0.275 0.000 2.325 135 L HA 0.614 4.947 4.340 -0.012 0.000 0.281 135 L C -1.419 175.555 176.870 0.174 0.000 1.004 135 L CA -0.567 54.451 54.840 0.297 0.000 0.823 135 L CB 1.479 43.840 42.059 0.503 0.000 1.236 135 L HN 0.641 nan 8.230 nan 0.000 0.415 136 L N 5.208 126.516 121.223 0.142 0.000 2.277 136 L HA 0.419 4.752 4.340 -0.012 0.000 0.284 136 L C -0.244 176.800 176.870 0.289 0.000 1.028 136 L CA -0.057 54.821 54.840 0.063 0.000 0.835 136 L CB 1.079 43.058 42.059 -0.133 0.000 1.215 136 L HN 0.487 nan 8.230 nan 0.000 0.425 137 N N 2.999 121.845 118.700 0.243 0.000 2.400 137 N HA 0.368 5.101 4.740 -0.012 0.000 0.288 137 N C -0.391 175.272 175.510 0.254 0.000 1.024 137 N CA -0.231 52.992 53.050 0.288 0.000 0.894 137 N CB 0.816 39.513 38.487 0.350 0.000 1.173 137 N HN 0.502 nan 8.380 nan 0.000 0.487 138 N N 1.675 120.479 118.700 0.174 0.000 2.726 138 N HA -0.218 4.515 4.740 -0.012 0.000 0.253 138 N C -1.260 174.324 175.510 0.123 0.000 1.059 138 N CA 0.423 53.520 53.050 0.077 0.000 0.701 138 N CB -1.276 37.258 38.487 0.078 0.000 0.899 138 N HN 0.403 nan 8.380 nan 0.000 0.548 139 F N -0.798 119.173 119.950 0.036 0.000 2.575 139 F HA 0.824 5.344 4.527 -0.013 0.000 0.330 139 F C -0.508 175.428 175.800 0.227 0.000 1.056 139 F CA -1.204 56.791 58.000 -0.009 0.000 0.964 139 F CB 1.107 39.918 39.000 -0.316 0.000 1.258 139 F HN 0.027 nan 8.300 nan 0.000 0.484 140 Y N 2.289 122.774 120.300 0.309 0.000 2.480 140 Y HA 0.494 5.036 4.550 -0.012 0.000 0.329 140 Y C -2.929 173.257 175.900 0.477 0.000 1.127 140 Y CA -2.175 56.138 58.100 0.354 0.000 1.037 140 Y CB 2.403 40.955 38.460 0.153 0.000 1.320 140 Y HN 0.543 nan 8.280 nan 0.000 0.446 141 P HA 0.223 nan 4.420 nan 0.000 0.289 141 P C 0.015 177.304 177.300 -0.018 0.000 1.299 141 P CA -0.061 62.606 63.100 -0.722 0.000 0.766 141 P CB 1.164 32.485 31.700 -0.631 0.000 1.226 142 R N -0.473 119.849 120.500 -0.298 0.000 2.115 142 R HA -0.094 4.239 4.340 -0.012 0.000 0.230 142 R C 0.225 176.566 176.300 0.067 0.000 1.111 142 R CA 1.115 56.983 56.100 -0.388 0.000 0.976 142 R CB -0.447 29.315 30.300 -0.896 0.000 0.870 142 R HN 0.446 nan 8.270 nan 0.000 0.445 143 E N 0.261 120.461 120.200 0.001 0.000 2.351 143 E HA 0.279 4.622 4.350 -0.012 0.000 0.266 143 E C -1.059 175.581 176.600 0.066 0.000 1.031 143 E CA 0.516 56.916 56.400 0.000 0.000 0.911 143 E CB 1.482 31.141 29.700 -0.068 0.000 0.986 143 E HN 0.387 nan 8.360 nan 0.000 0.446 144 A N 3.485 126.318 122.820 0.022 0.000 2.574 144 A HA 0.559 4.872 4.320 -0.012 0.000 0.297 144 A C -1.152 176.391 177.584 -0.068 0.000 1.062 144 A CA -0.885 51.125 52.037 -0.044 0.000 0.686 144 A CB 1.522 20.364 19.000 -0.263 0.000 1.285 144 A HN 0.385 nan 8.150 nan 0.000 0.403 145 K N 1.758 122.108 120.400 -0.082 0.000 2.274 145 K HA 0.677 4.990 4.320 -0.012 0.000 0.262 145 K C -1.650 174.886 176.600 -0.106 0.000 0.961 145 K CA -0.350 55.894 56.287 -0.073 0.000 0.833 145 K CB 1.597 34.061 32.500 -0.059 0.000 1.102 145 K HN 0.508 nan 8.250 nan 0.000 0.436 146 V N 4.535 124.389 119.914 -0.099 0.000 2.531 146 V HA 0.345 4.458 4.120 -0.012 0.000 0.301 146 V C -0.724 175.292 176.094 -0.131 0.000 1.034 146 V CA -0.867 61.339 62.300 -0.157 0.000 0.865 146 V CB 1.642 33.360 31.823 -0.175 0.000 0.995 146 V HN 0.779 nan 8.190 nan 0.000 0.424 147 Q N 2.786 122.479 119.800 -0.178 0.000 2.365 147 Q HA 0.480 4.813 4.340 -0.012 0.000 0.269 147 Q C -1.625 174.279 176.000 -0.160 0.000 1.061 147 Q CA -0.567 55.183 55.803 -0.089 0.000 0.816 147 Q CB 3.041 31.751 28.738 -0.047 0.000 1.325 147 Q HN 0.717 nan 8.270 nan 0.000 0.446 148 W N 1.690 122.989 121.300 -0.002 0.000 2.469 148 W HA 0.416 5.069 4.660 -0.012 0.000 0.320 148 W C -0.078 176.421 176.519 -0.034 0.000 1.086 148 W CA -0.387 56.959 57.345 0.002 0.000 1.211 148 W CB 1.319 30.797 29.460 0.029 0.000 1.298 148 W HN 0.233 nan 8.180 nan 0.000 0.525 149 K N 2.170 122.692 120.400 0.204 0.000 2.397 149 K HA 0.624 4.937 4.320 -0.012 0.000 0.253 149 K C -1.404 175.181 176.600 -0.026 0.000 0.932 149 K CA -0.967 55.350 56.287 0.050 0.000 0.795 149 K CB 2.461 34.952 32.500 -0.015 0.000 1.159 149 K HN 0.135 nan 8.250 nan 0.000 0.424 150 V N 3.016 122.829 119.914 -0.168 0.000 2.444 150 V HA 0.105 4.218 4.120 -0.012 0.000 0.294 150 V C -0.379 175.470 176.094 -0.408 0.000 1.022 150 V CA -0.740 61.299 62.300 -0.434 0.000 0.850 150 V CB 1.472 32.955 31.823 -0.566 0.000 0.992 150 V HN 0.866 nan 8.190 nan 0.000 0.426 151 D N 4.288 124.457 120.400 -0.385 0.000 2.706 151 D HA -0.239 4.394 4.640 -0.012 0.000 0.230 151 D C 1.008 177.222 176.300 -0.142 0.000 1.184 151 D CA 1.456 55.332 54.000 -0.206 0.000 0.628 151 D CB -0.737 39.995 40.800 -0.112 0.000 1.019 151 D HN 0.932 nan 8.370 nan 0.000 0.415 152 N N -2.285 116.335 118.700 -0.134 0.000 2.936 152 N HA -0.253 4.480 4.740 -0.012 0.000 0.236 152 N C -0.248 175.217 175.510 -0.074 0.000 0.930 152 N CA 1.375 54.373 53.050 -0.087 0.000 0.966 152 N CB -0.681 37.767 38.487 -0.064 0.000 1.090 152 N HN 0.572 nan 8.380 nan 0.000 0.592 153 A N 0.416 123.178 122.820 -0.096 0.000 2.289 153 A HA 0.501 4.814 4.320 -0.012 0.000 0.298 153 A C 0.317 177.869 177.584 -0.053 0.000 1.208 153 A CA -0.476 51.517 52.037 -0.073 0.000 0.845 153 A CB 0.596 19.543 19.000 -0.089 0.000 1.125 153 A HN 0.324 nan 8.150 nan 0.000 0.517 154 L N 2.863 124.072 121.223 -0.024 0.000 2.462 154 L HA 0.080 4.413 4.340 -0.012 0.000 0.272 154 L C -0.120 176.759 176.870 0.015 0.000 1.166 154 L CA -0.015 54.828 54.840 0.005 0.000 0.880 154 L CB 0.581 42.643 42.059 0.005 0.000 1.142 154 L HN 0.720 nan 8.230 nan 0.000 0.473 155 Q N 3.165 122.998 119.800 0.056 0.000 2.260 155 Q HA 0.426 4.759 4.340 -0.012 0.000 0.242 155 Q C -0.414 175.625 176.000 0.064 0.000 0.932 155 Q CA -0.282 55.553 55.803 0.052 0.000 0.891 155 Q CB 1.914 30.700 28.738 0.080 0.000 1.222 155 Q HN 0.717 nan 8.270 nan 0.000 0.453 156 S N -2.088 113.637 115.700 0.040 0.000 2.543 156 S HA 0.615 5.078 4.470 -0.012 0.000 0.271 156 S C 0.345 174.962 174.600 0.029 0.000 1.148 156 S CA -0.065 58.160 58.200 0.042 0.000 0.914 156 S CB 1.634 64.853 63.200 0.031 0.000 1.096 156 S HN 0.969 nan 8.310 nan 0.000 0.471 157 G N 2.379 111.199 108.800 0.033 0.000 2.148 157 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.254 157 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.254 157 G C 0.063 174.969 174.900 0.010 0.000 0.981 157 G CA 0.480 45.594 45.100 0.022 0.000 0.670 157 G HN 1.632 nan 8.290 nan 0.000 0.528 158 N N -0.475 118.225 118.700 -0.000 0.000 2.377 158 N HA 0.374 5.107 4.740 -0.012 0.000 0.259 158 N C 0.053 175.517 175.510 -0.076 0.000 1.332 158 N CA 0.518 53.546 53.050 -0.036 0.000 0.877 158 N CB 0.208 38.666 38.487 -0.049 0.000 1.299 158 N HN 0.882 nan 8.380 nan 0.000 0.501 159 S N -1.051 114.639 115.700 -0.016 0.000 2.569 159 S HA 0.635 5.098 4.470 -0.012 0.000 0.280 159 S C -1.027 173.619 174.600 0.076 0.000 1.111 159 S CA -0.745 57.466 58.200 0.019 0.000 0.887 159 S CB 2.460 65.738 63.200 0.131 0.000 1.095 159 S HN 0.123 nan 8.310 nan 0.000 0.476 160 Q N 0.338 120.195 119.800 0.095 0.000 2.359 160 Q HA 0.468 4.801 4.340 -0.012 0.000 0.274 160 Q C -1.355 174.718 176.000 0.123 0.000 1.074 160 Q CA -0.569 55.288 55.803 0.090 0.000 0.810 160 Q CB 2.762 31.534 28.738 0.057 0.000 1.342 160 Q HN 0.747 nan 8.270 nan 0.000 0.427 161 E N 0.705 120.970 120.200 0.108 0.000 2.207 161 E HA 0.591 4.934 4.350 -0.012 0.000 0.270 161 E C -1.200 175.455 176.600 0.091 0.000 0.927 161 E CA -0.503 55.964 56.400 0.112 0.000 0.799 161 E CB 2.303 32.062 29.700 0.099 0.000 1.172 161 E HN 0.292 nan 8.360 nan 0.000 0.404 162 S N 1.284 117.044 115.700 0.100 0.000 2.540 162 S HA 0.569 5.032 4.470 -0.012 0.000 0.275 162 S C -1.459 173.205 174.600 0.106 0.000 1.123 162 S CA -0.610 57.642 58.200 0.087 0.000 0.907 162 S CB 1.349 64.595 63.200 0.076 0.000 1.081 162 S HN 0.226 nan 8.310 nan 0.000 0.476 163 V N 3.293 123.265 119.914 0.097 0.000 2.709 163 V HA 0.574 4.687 4.120 -0.012 0.000 0.308 163 V C 0.450 176.609 176.094 0.110 0.000 1.062 163 V CA -0.858 61.513 62.300 0.118 0.000 0.901 163 V CB 1.879 33.760 31.823 0.097 0.000 1.003 163 V HN 1.023 nan 8.190 nan 0.000 0.425 164 T N 0.581 115.208 114.554 0.122 0.000 2.828 164 T HA 0.427 4.770 4.350 -0.012 0.000 0.290 164 T C 0.003 174.801 174.700 0.163 0.000 1.019 164 T CA -0.661 61.502 62.100 0.105 0.000 1.031 164 T CB 0.949 69.857 68.868 0.066 0.000 1.001 164 T HN 0.593 nan 8.240 nan 0.000 0.531 165 E N 0.966 121.232 120.200 0.110 0.000 2.392 165 E HA 0.097 4.440 4.350 -0.012 0.000 0.256 165 E C 0.357 176.939 176.600 -0.031 0.000 1.145 165 E CA -0.255 56.209 56.400 0.107 0.000 0.929 165 E CB 0.379 30.117 29.700 0.063 0.000 0.998 165 E HN 0.641 nan 8.360 nan 0.000 0.442 166 Q N 1.001 120.705 119.800 -0.160 0.000 2.283 166 Q HA -0.071 4.262 4.340 -0.012 0.000 0.301 166 Q C -0.329 175.532 176.000 -0.231 0.000 1.063 166 Q CA 0.468 56.027 55.803 -0.406 0.000 0.952 166 Q CB 0.229 28.729 28.738 -0.396 0.000 1.166 166 Q HN 0.337 nan 8.270 nan 0.000 0.381 167 D N 0.399 120.653 120.400 -0.244 0.000 2.472 167 D HA -0.065 4.568 4.640 -0.012 0.000 0.237 167 D C 0.865 177.089 176.300 -0.126 0.000 1.141 167 D CA 0.520 54.432 54.000 -0.147 0.000 0.875 167 D CB 0.829 41.547 40.800 -0.136 0.000 1.192 167 D HN 0.511 nan 8.370 nan 0.000 0.450 168 S N 2.849 118.501 115.700 -0.080 0.000 2.419 168 S HA -0.169 4.294 4.470 -0.012 0.000 0.233 168 S C 1.372 175.934 174.600 -0.064 0.000 1.016 168 S CA 0.855 59.019 58.200 -0.060 0.000 0.974 168 S CB -0.050 63.130 63.200 -0.034 0.000 0.786 168 S HN 0.522 nan 8.310 nan 0.000 0.492 169 K N 0.904 121.264 120.400 -0.067 0.000 2.262 169 K HA 0.078 4.391 4.320 -0.012 0.000 0.200 169 K C 0.977 177.527 176.600 -0.082 0.000 1.058 169 K CA 1.076 57.327 56.287 -0.061 0.000 0.974 169 K CB 0.043 32.517 32.500 -0.043 0.000 0.910 169 K HN 0.543 nan 8.250 nan 0.000 0.484 170 D N -1.103 119.236 120.400 -0.101 0.000 2.469 170 D HA 0.069 4.702 4.640 -0.012 0.000 0.213 170 D C -0.187 176.004 176.300 -0.182 0.000 1.135 170 D CA -0.075 53.854 54.000 -0.120 0.000 0.834 170 D CB 0.608 41.357 40.800 -0.085 0.000 1.009 170 D HN -0.113 nan 8.370 nan 0.000 0.507 171 S N -0.717 114.852 115.700 -0.219 0.000 3.445 171 S HA -0.194 4.269 4.470 -0.012 0.000 0.319 171 S C 0.613 174.991 174.600 -0.372 0.000 1.209 171 S CA 1.109 59.123 58.200 -0.311 0.000 0.934 171 S CB -2.740 60.251 63.200 -0.348 0.000 0.999 171 S HN 0.834 nan 8.310 nan 0.000 0.582 172 T N -1.256 113.113 114.554 -0.308 0.000 2.881 172 T HA 0.709 5.052 4.350 -0.012 0.000 0.278 172 T C -0.136 174.246 174.700 -0.531 0.000 0.982 172 T CA -0.649 61.273 62.100 -0.296 0.000 0.989 172 T CB 0.818 69.603 68.868 -0.138 0.000 1.058 172 T HN 0.191 nan 8.240 nan 0.000 0.529 173 Y N -0.545 119.525 120.300 -0.385 0.000 2.496 173 Y HA 0.627 5.170 4.550 -0.012 0.000 0.331 173 Y C 0.714 176.231 175.900 -0.638 0.000 1.140 173 Y CA -0.812 56.956 58.100 -0.552 0.000 1.166 173 Y CB 2.216 40.212 38.460 -0.774 0.000 1.249 173 Y HN 0.696 nan 8.280 nan 0.000 0.479 174 S N 1.936 117.576 115.700 -0.100 0.000 2.568 174 S HA 0.722 5.185 4.470 -0.012 0.000 0.293 174 S C -1.678 173.078 174.600 0.260 0.000 1.089 174 S CA -0.792 57.486 58.200 0.130 0.000 0.945 174 S CB 1.775 65.053 63.200 0.130 0.000 1.077 174 S HN 0.566 nan 8.310 nan 0.000 0.485 175 L N 2.310 123.767 121.223 0.389 0.000 2.455 175 L HA 0.708 5.041 4.340 -0.012 0.000 0.264 175 L C -0.823 176.178 176.870 0.218 0.000 0.968 175 L CA -0.279 54.743 54.840 0.303 0.000 0.827 175 L CB 1.980 44.257 42.059 0.364 0.000 1.317 175 L HN 0.772 nan 8.230 nan 0.000 0.407 176 S N 2.132 117.938 115.700 0.176 0.000 2.472 176 S HA 0.690 5.153 4.470 -0.012 0.000 0.303 176 S C -0.629 174.079 174.600 0.180 0.000 1.099 176 S CA -0.572 57.733 58.200 0.176 0.000 1.077 176 S CB 1.781 65.070 63.200 0.148 0.000 1.031 176 S HN 0.619 nan 8.310 nan 0.000 0.487 177 S N 2.068 117.907 115.700 0.231 0.000 2.519 177 S HA 0.651 5.114 4.470 -0.012 0.000 0.309 177 S C -0.923 173.967 174.600 0.484 0.000 1.100 177 S CA -0.449 57.948 58.200 0.329 0.000 1.059 177 S CB 0.944 64.334 63.200 0.317 0.000 1.008 177 S HN 0.810 nan 8.310 nan 0.000 0.478 178 T N 5.472 120.225 114.554 0.332 0.000 2.815 178 T HA 0.386 4.729 4.350 -0.012 0.000 0.289 178 T C -0.767 173.912 174.700 -0.034 0.000 1.000 178 T CA -0.392 61.814 62.100 0.177 0.000 0.958 178 T CB 0.900 69.823 68.868 0.090 0.000 0.944 178 T HN 0.554 nan 8.240 nan 0.000 0.442 179 L N 4.334 125.335 121.223 -0.370 0.000 2.281 179 L HA 0.501 4.834 4.340 -0.012 0.000 0.285 179 L C -0.046 176.634 176.870 -0.317 0.000 1.074 179 L CA 0.387 54.855 54.840 -0.619 0.000 0.817 179 L CB 0.703 41.949 42.059 -1.355 0.000 1.168 179 L HN 0.564 nan 8.230 nan 0.000 0.434 180 T N 6.163 120.598 114.554 -0.198 0.000 2.779 180 T HA 0.684 5.027 4.350 -0.012 0.000 0.280 180 T C -0.840 173.813 174.700 -0.079 0.000 0.987 180 T CA -0.391 61.638 62.100 -0.119 0.000 0.966 180 T CB 1.106 69.930 68.868 -0.074 0.000 0.933 180 T HN 0.252 nan 8.240 nan 0.000 0.442 181 L N 2.615 123.808 121.223 -0.050 0.000 2.393 181 L HA 0.589 4.922 4.340 -0.012 0.000 0.260 181 L C 0.511 177.397 176.870 0.026 0.000 1.002 181 L CA -0.781 54.073 54.840 0.022 0.000 0.818 181 L CB 2.159 44.286 42.059 0.113 0.000 1.369 181 L HN 0.808 nan 8.230 nan 0.000 0.412 182 S N 0.968 116.700 115.700 0.053 0.000 2.584 182 S HA 0.157 4.620 4.470 -0.012 0.000 0.270 182 S C 1.138 175.794 174.600 0.092 0.000 1.346 182 S CA 0.004 58.234 58.200 0.051 0.000 1.018 182 S CB 0.661 63.891 63.200 0.049 0.000 0.899 182 S HN 0.704 nan 8.310 nan 0.000 0.542 183 K N 1.521 121.965 120.400 0.073 0.000 2.044 183 K HA -0.197 4.116 4.320 -0.012 0.000 0.210 183 K C 2.221 178.911 176.600 0.149 0.000 1.049 183 K CA 1.550 57.907 56.287 0.116 0.000 0.927 183 K CB -0.994 31.549 32.500 0.071 0.000 0.713 183 K HN 0.792 nan 8.250 nan 0.000 0.443 184 A N 1.731 124.608 122.820 0.094 0.000 1.873 184 A HA -0.238 4.075 4.320 -0.012 0.000 0.218 184 A C 1.826 179.462 177.584 0.086 0.000 1.193 184 A CA 2.241 54.321 52.037 0.071 0.000 0.629 184 A CB -0.879 18.147 19.000 0.044 0.000 0.826 184 A HN 0.462 nan 8.150 nan 0.000 0.447 185 D N -1.993 118.476 120.400 0.115 0.000 2.144 185 D HA -0.158 4.475 4.640 -0.012 0.000 0.199 185 D C 1.685 178.143 176.300 0.265 0.000 0.984 185 D CA 1.508 55.602 54.000 0.157 0.000 0.834 185 D CB -0.443 40.458 40.800 0.168 0.000 0.955 185 D HN 0.660 nan 8.370 nan 0.000 0.465 186 Y N 1.498 121.891 120.300 0.155 0.000 2.165 186 Y HA -0.198 4.347 4.550 -0.009 0.000 0.286 186 Y C 1.996 178.029 175.900 0.222 0.000 1.155 186 Y CA 1.642 59.869 58.100 0.213 0.000 1.164 186 Y CB 0.118 38.623 38.460 0.075 0.000 0.978 186 Y HN -0.030 nan 8.280 nan 0.000 0.513 187 E N -0.309 119.919 120.200 0.046 0.000 2.347 187 E HA -0.136 4.207 4.350 -0.012 0.000 0.196 187 E C 1.708 178.248 176.600 -0.100 0.000 1.008 187 E CA 0.337 56.699 56.400 -0.062 0.000 0.852 187 E CB 0.075 29.788 29.700 0.023 0.000 0.783 187 E HN 0.206 nan 8.360 nan 0.000 0.505 188 K N 0.345 120.665 120.400 -0.134 0.000 2.504 188 K HA 0.018 4.331 4.320 -0.012 0.000 0.195 188 K C 0.242 176.494 176.600 -0.579 0.000 1.036 188 K CA 0.665 56.750 56.287 -0.336 0.000 0.984 188 K CB 0.088 32.340 32.500 -0.414 0.000 0.788 188 K HN 0.239 nan 8.250 nan 0.000 0.488 189 H N -1.127 117.906 119.070 -0.061 0.000 2.894 189 H HA 0.238 4.787 4.556 -0.012 0.000 0.368 189 H C 0.674 175.941 175.328 -0.102 0.000 1.181 189 H CA -0.583 55.393 56.048 -0.121 0.000 1.146 189 H CB 2.370 31.991 29.762 -0.235 0.000 1.839 189 H HN -0.249 nan 8.280 nan 0.000 0.557 190 K N 0.639 121.037 120.400 -0.004 0.000 2.273 190 K HA 0.188 4.501 4.320 -0.012 0.000 0.206 190 K C -0.097 176.487 176.600 -0.027 0.000 1.072 190 K CA 0.428 56.717 56.287 0.003 0.000 0.953 190 K CB 0.698 33.193 32.500 -0.009 0.000 1.043 190 K HN 0.198 nan 8.250 nan 0.000 0.477 191 V N 2.441 122.233 119.914 -0.203 0.000 2.394 191 V HA 0.267 4.380 4.120 -0.012 0.000 0.282 191 V C -1.178 174.598 176.094 -0.530 0.000 1.031 191 V CA -0.636 61.515 62.300 -0.248 0.000 0.881 191 V CB 0.795 32.521 31.823 -0.162 0.000 0.982 191 V HN 0.122 nan 8.190 nan 0.000 0.451 192 Y N 2.725 122.761 120.300 -0.440 0.000 2.331 192 Y HA 0.759 5.305 4.550 -0.008 0.000 0.334 192 Y C 0.261 176.042 175.900 -0.199 0.000 0.960 192 Y CA -0.501 57.384 58.100 -0.358 0.000 1.130 192 Y CB 2.155 40.208 38.460 -0.678 0.000 1.164 192 Y HN 0.744 nan 8.280 nan 0.000 0.458 193 A N 2.111 125.002 122.820 0.120 0.000 2.422 193 A HA 0.746 5.059 4.320 -0.012 0.000 0.302 193 A C -0.981 176.567 177.584 -0.061 0.000 1.041 193 A CA -0.785 51.269 52.037 0.029 0.000 0.708 193 A CB 0.411 19.389 19.000 -0.037 0.000 1.257 193 A HN 0.941 nan 8.150 nan 0.000 0.414 194 c N 0.923 119.341 118.600 -0.304 0.000 2.351 194 c HA 0.847 5.410 4.570 -0.012 0.000 0.326 194 c C -0.247 173.638 174.090 -0.342 0.000 1.272 194 c CA -0.668 55.300 56.329 -0.602 0.000 1.650 194 c CB 0.624 42.479 42.510 -1.091 0.000 2.257 194 c HN 0.937 nan 8.230 nan 0.000 0.505 195 E N 2.262 122.284 120.200 -0.296 0.000 2.158 195 E HA 0.619 4.962 4.350 -0.012 0.000 0.271 195 E C -1.342 175.139 176.600 -0.199 0.000 0.911 195 E CA -0.382 55.901 56.400 -0.195 0.000 0.767 195 E CB 1.785 31.405 29.700 -0.134 0.000 1.120 195 E HN 0.734 nan 8.360 nan 0.000 0.405 196 V N 3.792 123.600 119.914 -0.176 0.000 2.448 196 V HA 0.350 4.463 4.120 -0.012 0.000 0.295 196 V C -0.249 175.771 176.094 -0.123 0.000 1.025 196 V CA -0.626 61.569 62.300 -0.175 0.000 0.859 196 V CB 1.937 33.632 31.823 -0.213 0.000 0.988 196 V HN 0.706 nan 8.190 nan 0.000 0.431 197 T N 4.160 118.652 114.554 -0.104 0.000 2.779 197 T HA 0.665 5.008 4.350 -0.012 0.000 0.280 197 T C -0.950 173.733 174.700 -0.030 0.000 0.987 197 T CA -0.392 61.668 62.100 -0.066 0.000 0.966 197 T CB 0.875 69.703 68.868 -0.066 0.000 0.933 197 T HN 0.892 nan 8.240 nan 0.000 0.442 198 H N 0.662 119.657 119.070 -0.126 0.000 3.079 198 H HA 0.277 4.826 4.556 -0.011 0.000 0.356 198 H C 0.781 176.072 175.328 -0.062 0.000 1.221 198 H CA -0.572 55.405 56.048 -0.119 0.000 1.185 198 H CB 1.665 31.319 29.762 -0.180 0.000 1.882 198 H HN 0.528 nan 8.280 nan 0.000 0.543 199 Q N 2.384 121.813 119.800 -0.618 0.000 2.197 199 Q HA -0.101 4.232 4.340 -0.012 0.000 0.207 199 Q C 1.302 177.240 176.000 -0.103 0.000 0.984 199 Q CA 1.966 57.569 55.803 -0.333 0.000 0.869 199 Q CB -0.308 28.198 28.738 -0.387 0.000 0.906 199 Q HN 0.876 nan 8.270 nan 0.000 0.426 200 G N -0.224 108.628 108.800 0.087 0.000 2.848 200 G HA2 0.107 4.060 3.960 -0.012 0.000 0.208 200 G HA3 0.107 4.060 3.960 -0.012 0.000 0.208 200 G C -0.072 174.906 174.900 0.129 0.000 1.152 200 G CA -0.106 45.118 45.100 0.207 0.000 0.789 200 G HN 0.114 nan 8.290 nan 0.000 0.531 201 L N 0.939 122.216 121.223 0.090 0.000 2.333 201 L HA 0.350 4.683 4.340 -0.012 0.000 0.280 201 L C 1.427 178.301 176.870 0.005 0.000 1.004 201 L CA -0.618 54.243 54.840 0.036 0.000 0.820 201 L CB 1.738 43.812 42.059 0.024 0.000 1.247 201 L HN 0.090 nan 8.230 nan 0.000 0.416 202 S N 0.648 116.347 115.700 -0.001 0.000 2.453 202 S HA 0.051 4.514 4.470 -0.012 0.000 0.231 202 S C 0.652 175.242 174.600 -0.017 0.000 1.005 202 S CA 0.538 58.732 58.200 -0.010 0.000 0.949 202 S CB -0.075 63.121 63.200 -0.007 0.000 0.774 202 S HN 0.681 nan 8.310 nan 0.000 0.510 203 S N 0.320 116.008 115.700 -0.020 0.000 2.588 203 S HA 0.730 5.193 4.470 -0.012 0.000 0.275 203 S C -3.467 171.112 174.600 -0.035 0.000 1.130 203 S CA -1.656 56.528 58.200 -0.027 0.000 0.855 203 S CB 0.958 64.143 63.200 -0.026 0.000 1.116 203 S HN 0.036 nan 8.310 nan 0.000 0.472 204 P HA 0.289 nan 4.420 nan 0.000 0.266 204 P C -1.066 176.196 177.300 -0.064 0.000 1.195 204 P CA -0.358 62.708 63.100 -0.057 0.000 0.768 204 P CB 0.415 32.079 31.700 -0.060 0.000 0.838 205 V N 3.312 123.177 119.914 -0.082 0.000 2.483 205 V HA 0.357 4.470 4.120 -0.012 0.000 0.295 205 V C 0.228 176.258 176.094 -0.107 0.000 1.035 205 V CA -0.100 62.146 62.300 -0.090 0.000 0.896 205 V CB 1.855 33.615 31.823 -0.104 0.000 0.986 205 V HN 0.521 nan 8.190 nan 0.000 0.447 206 T N 4.748 119.247 114.554 -0.092 0.000 2.792 206 T HA 0.520 4.863 4.350 -0.012 0.000 0.280 206 T C -0.510 174.139 174.700 -0.084 0.000 0.990 206 T CA -0.645 61.397 62.100 -0.096 0.000 0.960 206 T CB 1.402 70.225 68.868 -0.075 0.000 0.939 206 T HN 0.481 nan 8.240 nan 0.000 0.439 207 K N 2.241 122.585 120.400 -0.094 0.000 2.292 207 K HA 0.721 5.034 4.320 -0.012 0.000 0.257 207 K C -0.707 175.894 176.600 0.001 0.000 0.940 207 K CA -0.466 55.791 56.287 -0.050 0.000 0.811 207 K CB 1.163 33.618 32.500 -0.075 0.000 1.120 207 K HN 0.759 nan 8.250 nan 0.000 0.428 208 S N 1.968 117.704 115.700 0.061 0.000 2.596 208 S HA 0.819 5.282 4.470 -0.012 0.000 0.270 208 S C -1.131 173.595 174.600 0.211 0.000 1.155 208 S CA -0.986 57.267 58.200 0.089 0.000 0.827 208 S CB 0.799 64.002 63.200 0.004 0.000 1.130 208 S HN 0.473 nan 8.310 nan 0.000 0.467 209 F N -0.751 119.288 119.950 0.149 0.000 2.643 209 F HA 0.771 5.293 4.527 -0.008 0.000 0.314 209 F C -1.273 174.636 175.800 0.182 0.000 1.096 209 F CA -1.087 56.997 58.000 0.140 0.000 0.953 209 F CB 1.018 40.099 39.000 0.136 0.000 1.345 209 F HN 0.484 nan 8.300 nan 0.000 0.468 210 N N 1.723 120.624 118.700 0.336 0.000 2.408 210 N HA 0.276 5.009 4.740 -0.012 0.000 0.280 210 N C -0.936 174.814 175.510 0.400 0.000 1.002 210 N CA -0.668 52.522 53.050 0.233 0.000 0.907 210 N CB 1.994 40.568 38.487 0.145 0.000 1.161 210 N HN 0.739 nan 8.380 nan 0.000 0.488 211 R N 1.164 121.871 120.500 0.345 0.000 2.538 211 R HA 0.130 4.463 4.340 -0.012 0.000 0.282 211 R C 0.499 176.929 176.300 0.216 0.000 1.009 211 R CA 0.610 56.920 56.100 0.349 0.000 1.063 211 R CB -0.114 30.248 30.300 0.102 0.000 0.945 211 R HN 0.769 nan 8.270 nan 0.000 0.414 212 G N 3.525 112.450 108.800 0.208 0.000 2.363 212 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.286 212 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.286 212 G C -0.398 174.565 174.900 0.106 0.000 0.975 212 G CA 0.702 45.879 45.100 0.127 0.000 1.309 212 G HN 0.710 nan 8.290 nan 0.000 0.491 213 E N -0.512 119.755 120.200 0.113 0.000 2.291 213 E HA 0.634 4.977 4.350 -0.012 0.000 0.276 213 E C -0.468 176.177 176.600 0.074 0.000 0.896 213 E CA -0.633 55.824 56.400 0.095 0.000 0.774 213 E CB 1.827 31.599 29.700 0.121 0.000 1.227 213 E HN 0.439 nan 8.360 nan 0.000 0.413 214 C N 0.000 119.332 119.300 0.054 0.000 2.653 214 C HA 0.000 4.453 4.460 -0.012 0.000 0.325 214 C CA 0.000 59.043 59.018 0.041 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568