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 1f4w_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGTVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GATNNRAAGV PVRFSGSLIG GKAALTITGA QTEDEAIYFc ALWYSGHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTNPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.866 176.000 -0.223 0.000 1.003 1 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 1 Q CB 0.000 28.588 28.738 -0.250 0.000 1.108 2 A N 0.514 123.104 122.820 -0.384 0.000 2.483 2 A HA 0.436 4.818 4.320 0.104 0.000 0.238 2 A C -0.530 176.982 177.584 -0.120 0.000 1.070 2 A CA 0.073 51.913 52.037 -0.329 0.000 0.770 2 A CB 0.194 18.770 19.000 -0.707 0.000 1.008 2 A HN 0.286 nan 8.150 nan 0.000 0.497 3 V N 3.319 123.206 119.914 -0.045 0.000 2.378 3 V HA 0.330 4.512 4.120 0.104 0.000 0.288 3 V C -0.224 175.908 176.094 0.062 0.000 1.016 3 V CA -0.469 61.843 62.300 0.019 0.000 0.840 3 V CB 1.398 33.233 31.823 0.020 0.000 0.994 3 V HN 0.627 nan 8.190 nan 0.000 0.431 4 V N 4.730 124.703 119.914 0.098 0.000 2.394 4 V HA 0.610 4.792 4.120 0.104 0.000 0.282 4 V C 0.430 176.589 176.094 0.108 0.000 1.031 4 V CA -0.133 62.237 62.300 0.117 0.000 0.881 4 V CB 1.822 33.731 31.823 0.144 0.000 0.982 4 V HN 0.997 nan 8.190 nan 0.000 0.451 5 T N 3.592 118.203 114.554 0.096 0.000 2.887 5 T HA 0.738 5.150 4.350 0.104 0.000 0.288 5 T C -0.828 173.933 174.700 0.101 0.000 1.021 5 T CA -0.578 61.579 62.100 0.094 0.000 1.000 5 T CB 2.183 71.097 68.868 0.078 0.000 1.034 5 T HN 0.643 nan 8.240 nan 0.000 0.467 6 Q N 0.939 120.803 119.800 0.107 0.000 2.495 6 Q HA 0.440 4.843 4.340 0.104 0.000 0.287 6 Q C -1.131 174.931 176.000 0.104 0.000 1.078 6 Q CA -1.088 54.791 55.803 0.128 0.000 0.793 6 Q CB 2.190 31.012 28.738 0.141 0.000 1.459 6 Q HN 0.693 nan 8.270 nan 0.000 0.422 7 E N 0.306 120.570 120.200 0.106 0.000 2.398 7 E HA 0.006 4.418 4.350 0.104 0.000 0.263 7 E C 0.341 176.978 176.600 0.062 0.000 1.046 7 E CA 0.265 56.708 56.400 0.071 0.000 0.908 7 E CB 0.778 30.512 29.700 0.056 0.000 0.963 7 E HN 0.485 nan 8.360 nan 0.000 0.431 8 S N 0.893 116.619 115.700 0.043 0.000 2.387 8 S HA 0.161 4.693 4.470 0.104 0.000 0.226 8 S C 0.187 174.800 174.600 0.021 0.000 1.026 8 S CA 0.821 59.040 58.200 0.032 0.000 0.972 8 S CB 0.154 63.368 63.200 0.024 0.000 0.814 8 S HN 0.590 nan 8.310 nan 0.000 0.477 9 A N 0.260 123.089 122.820 0.015 0.000 2.589 9 A HA 0.683 5.066 4.320 0.104 0.000 0.296 9 A C -2.020 175.561 177.584 -0.004 0.000 1.062 9 A CA -0.545 51.493 52.037 0.002 0.000 0.686 9 A CB 1.151 20.140 19.000 -0.018 0.000 1.282 9 A HN 0.231 nan 8.150 nan 0.000 0.404 10 L N 0.337 121.556 121.223 -0.008 0.000 2.466 10 L HA 0.807 5.209 4.340 0.104 0.000 0.258 10 L C -0.259 176.595 176.870 -0.027 0.000 0.973 10 L CA 0.070 54.899 54.840 -0.019 0.000 0.826 10 L CB 2.300 44.348 42.059 -0.018 0.000 1.372 10 L HN 0.810 nan 8.230 nan 0.000 0.409 11 T N 0.881 115.412 114.554 -0.038 0.000 2.861 11 T HA 0.745 5.157 4.350 0.104 0.000 0.287 11 T C -0.615 174.066 174.700 -0.033 0.000 1.003 11 T CA -0.364 61.711 62.100 -0.042 0.000 0.977 11 T CB 1.898 70.728 68.868 -0.064 0.000 0.996 11 T HN 0.666 nan 8.240 nan 0.000 0.448 12 T N 0.941 115.484 114.554 -0.019 0.000 2.812 12 T HA 0.670 5.082 4.350 0.104 0.000 0.294 12 T C -0.944 173.757 174.700 0.002 0.000 1.159 12 T CA -0.448 61.640 62.100 -0.020 0.000 1.008 12 T CB 1.715 70.561 68.868 -0.038 0.000 1.289 12 T HN 0.442 nan 8.240 nan 0.000 0.514 13 S N 2.241 117.939 115.700 -0.003 0.000 2.593 13 S HA 0.719 5.251 4.470 0.104 0.000 0.297 13 S C -2.639 171.961 174.600 0.001 0.000 1.112 13 S CA -1.213 56.993 58.200 0.010 0.000 1.043 13 S CB 1.539 64.741 63.200 0.004 0.000 1.054 13 S HN 0.590 nan 8.310 nan 0.000 0.516 14 P HA 0.307 nan 4.420 nan 0.000 0.276 14 P C 0.738 178.028 177.300 -0.015 0.000 1.230 14 P CA 0.433 63.532 63.100 -0.001 0.000 0.776 14 P CB 0.480 32.186 31.700 0.011 0.000 0.888 15 G N 1.381 110.163 108.800 -0.031 0.000 2.234 15 G HA2 -0.230 3.792 3.960 0.104 0.000 0.235 15 G HA3 -0.230 3.792 3.960 0.104 0.000 0.235 15 G C 0.252 175.125 174.900 -0.046 0.000 0.997 15 G CA 0.050 45.128 45.100 -0.036 0.000 0.623 15 G HN 0.584 nan 8.290 nan 0.000 0.514 16 E N 0.293 120.464 120.200 -0.048 0.000 2.322 16 E HA 0.676 5.088 4.350 0.104 0.000 0.257 16 E C -0.046 176.506 176.600 -0.081 0.000 1.155 16 E CA 0.165 56.532 56.400 -0.055 0.000 0.936 16 E CB 0.746 30.419 29.700 -0.045 0.000 1.130 16 E HN 0.103 nan 8.360 nan 0.000 0.465 17 T N 0.882 115.386 114.554 -0.082 0.000 2.807 17 T HA 0.539 4.951 4.350 0.104 0.000 0.279 17 T C -1.126 173.511 174.700 -0.104 0.000 0.993 17 T CA -0.717 61.321 62.100 -0.105 0.000 0.970 17 T CB 0.942 69.755 68.868 -0.092 0.000 0.950 17 T HN 0.269 nan 8.240 nan 0.000 0.441 18 V N 1.531 121.364 119.914 -0.135 0.000 3.040 18 V HA 0.818 5.000 4.120 0.104 0.000 0.312 18 V C -0.197 175.802 176.094 -0.159 0.000 1.115 18 V CA -0.934 61.288 62.300 -0.130 0.000 0.998 18 V CB 2.282 34.018 31.823 -0.146 0.000 1.042 18 V HN 0.844 nan 8.190 nan 0.000 0.433 19 T N 3.700 118.174 114.554 -0.133 0.000 2.886 19 T HA 0.707 5.119 4.350 0.104 0.000 0.292 19 T C -0.808 173.815 174.700 -0.128 0.000 1.012 19 T CA -0.425 61.586 62.100 -0.149 0.000 0.982 19 T CB 1.271 70.076 68.868 -0.103 0.000 1.018 19 T HN 0.564 nan 8.240 nan 0.000 0.451 20 L N 3.127 124.242 121.223 -0.180 0.000 2.334 20 L HA 0.754 5.156 4.340 0.104 0.000 0.276 20 L C 0.587 177.494 176.870 0.061 0.000 1.014 20 L CA -1.045 53.749 54.840 -0.076 0.000 0.815 20 L CB 1.841 43.838 42.059 -0.102 0.000 1.268 20 L HN 0.723 nan 8.230 nan 0.000 0.428 21 T N -1.549 113.127 114.554 0.203 0.000 2.932 21 T HA 0.569 4.981 4.350 0.104 0.000 0.289 21 T C -0.705 174.209 174.700 0.356 0.000 1.039 21 T CA -0.760 61.502 62.100 0.270 0.000 1.024 21 T CB 2.036 70.993 68.868 0.147 0.000 1.090 21 T HN 0.707 nan 8.240 nan 0.000 0.496 22 c N 1.739 120.522 118.600 0.305 0.000 2.505 22 c HA 0.903 5.535 4.570 0.104 0.000 0.342 22 c C 0.162 174.325 174.090 0.123 0.000 1.121 22 c CA -0.037 56.397 56.329 0.174 0.000 1.306 22 c CB -0.453 42.084 42.510 0.045 0.000 1.897 22 c HN 1.449 nan 8.230 nan 0.000 0.446 23 R N 3.139 123.700 120.500 0.103 0.000 2.711 23 R HA 0.913 5.315 4.340 0.104 0.000 0.284 23 R C -0.214 176.145 176.300 0.098 0.000 0.968 23 R CA 0.170 56.326 56.100 0.093 0.000 0.924 23 R CB 1.553 31.903 30.300 0.083 0.000 1.162 23 R HN 1.163 nan 8.270 nan 0.000 0.465 24 S N -0.307 115.458 115.700 0.108 0.000 2.565 24 S HA 0.355 4.887 4.470 0.104 0.000 0.290 24 S C 1.292 175.944 174.600 0.088 0.000 1.150 24 S CA 0.152 58.434 58.200 0.136 0.000 1.058 24 S CB 1.320 64.651 63.200 0.218 0.000 1.032 24 S HN 1.169 nan 8.310 nan 0.000 0.510 25 S N 2.791 118.525 115.700 0.057 0.000 2.453 25 S HA -0.069 4.463 4.470 0.104 0.000 0.231 25 S C 1.681 176.290 174.600 0.016 0.000 1.005 25 S CA 1.274 59.489 58.200 0.025 0.000 0.949 25 S CB -0.909 62.292 63.200 0.003 0.000 0.774 25 S HN 0.736 nan 8.310 nan 0.000 0.510 26 T N 1.003 115.568 114.554 0.018 0.000 2.977 26 T HA 0.258 4.670 4.350 0.104 0.000 0.271 26 T C 1.307 176.033 174.700 0.044 0.000 1.105 26 T CA 1.534 63.645 62.100 0.018 0.000 1.116 26 T CB -0.673 68.218 68.868 0.038 0.000 0.878 26 T HN 0.860 nan 8.240 nan 0.000 0.509 27 G N -0.473 108.360 108.800 0.056 0.000 3.145 27 G HA2 -0.072 3.950 3.960 0.104 0.000 0.195 27 G HA3 -0.072 3.950 3.960 0.104 0.000 0.195 27 G C 0.011 174.942 174.900 0.052 0.000 2.278 27 G CA 0.038 45.166 45.100 0.047 0.000 1.441 27 G HN 0.466 nan 8.290 nan 0.000 0.452 28 T N 1.000 115.590 114.554 0.059 0.000 3.032 28 T HA 0.578 4.990 4.350 0.104 0.000 0.312 28 T C -0.304 174.425 174.700 0.048 0.000 1.078 28 T CA -0.221 61.909 62.100 0.049 0.000 1.028 28 T CB 2.631 71.519 68.868 0.034 0.000 1.091 28 T HN 0.750 nan 8.240 nan 0.000 0.457 29 V N 3.995 123.937 119.914 0.045 0.000 2.715 29 V HA 0.566 4.748 4.120 0.104 0.000 0.299 29 V C 1.039 177.134 176.094 0.001 0.000 1.054 29 V CA -0.150 62.163 62.300 0.022 0.000 1.077 29 V CB 0.970 32.814 31.823 0.036 0.000 0.972 29 V HN 1.135 nan 8.190 nan 0.000 0.484 30 T N -0.320 114.213 114.554 -0.035 0.000 2.742 30 T HA 0.235 4.647 4.350 0.104 0.000 0.282 30 T C 0.930 175.569 174.700 -0.103 0.000 1.025 30 T CA 0.228 62.297 62.100 -0.051 0.000 1.020 30 T CB 1.460 70.297 68.868 -0.052 0.000 1.317 30 T HN 0.466 nan 8.240 nan 0.000 0.538 31 T N 0.069 114.545 114.554 -0.130 0.000 2.881 31 T HA -0.023 4.389 4.350 0.104 0.000 0.270 31 T C 1.677 176.106 174.700 -0.452 0.000 1.068 31 T CA 1.676 63.639 62.100 -0.228 0.000 1.131 31 T CB -0.927 67.835 68.868 -0.178 0.000 0.871 31 T HN 0.571 nan 8.240 nan 0.000 0.479 32 S N 1.046 116.551 115.700 -0.325 0.000 2.603 32 S HA 0.114 4.646 4.470 0.104 0.000 0.220 32 S C 1.344 175.852 174.600 -0.153 0.000 0.967 32 S CA 0.142 58.146 58.200 -0.327 0.000 0.920 32 S CB -0.311 62.843 63.200 -0.077 0.000 0.773 32 S HN 0.650 nan 8.310 nan 0.000 0.529 33 N N 0.192 118.777 118.700 -0.192 0.000 2.353 33 N HA 0.124 4.926 4.740 0.104 0.000 0.185 33 N C -0.672 174.894 175.510 0.094 0.000 1.098 33 N CA -0.139 52.848 53.050 -0.106 0.000 0.872 33 N CB -0.074 38.287 38.487 -0.210 0.000 0.970 33 N HN 0.237 nan 8.380 nan 0.000 0.467 34 Y N 0.331 120.630 120.300 -0.001 0.000 3.007 34 Y HA -0.307 4.305 4.550 0.103 0.000 0.212 34 Y C 0.615 176.607 175.900 0.155 0.000 1.180 34 Y CA -0.198 57.928 58.100 0.042 0.000 1.076 34 Y CB -2.371 36.055 38.460 -0.057 0.000 1.254 34 Y HN 0.085 nan 8.280 nan 0.000 0.534 35 A N 1.075 124.000 122.820 0.176 0.000 2.591 35 A HA 0.052 4.434 4.320 0.104 0.000 0.244 35 A C 0.656 178.300 177.584 0.100 0.000 1.031 35 A CA 0.429 52.531 52.037 0.109 0.000 0.767 35 A CB 0.061 19.097 19.000 0.061 0.000 0.942 35 A HN 0.629 nan 8.150 nan 0.000 0.514 36 N N 0.682 119.340 118.700 -0.070 0.000 2.362 36 N HA 0.564 5.366 4.740 0.104 0.000 0.299 36 N C -1.576 173.762 175.510 -0.286 0.000 1.170 36 N CA -0.192 52.797 53.050 -0.102 0.000 0.825 36 N CB 1.430 39.753 38.487 -0.275 0.000 1.299 36 N HN 0.716 nan 8.380 nan 0.000 0.502 37 W N 0.813 122.153 121.300 0.068 0.000 2.715 37 W HA 0.465 5.185 4.660 0.099 0.000 0.331 37 W C -0.771 175.841 176.519 0.155 0.000 1.031 37 W CA -0.535 56.899 57.345 0.149 0.000 1.237 37 W CB 1.245 30.808 29.460 0.172 0.000 1.378 37 W HN -0.028 nan 8.180 nan 0.000 0.454 38 V N 3.098 123.266 119.914 0.423 0.000 2.555 38 V HA 0.409 4.591 4.120 0.104 0.000 0.302 38 V C -0.236 176.096 176.094 0.397 0.000 1.038 38 V CA -1.085 61.436 62.300 0.368 0.000 0.887 38 V CB 1.703 33.751 31.823 0.374 0.000 0.991 38 V HN 0.510 nan 8.190 nan 0.000 0.434 39 Q N 2.741 122.664 119.800 0.206 0.000 2.245 39 Q HA 0.474 4.876 4.340 0.104 0.000 0.256 39 Q C -0.718 175.268 176.000 -0.023 0.000 0.942 39 Q CA -0.464 55.306 55.803 -0.055 0.000 0.896 39 Q CB 1.648 30.280 28.738 -0.177 0.000 1.272 39 Q HN 0.825 nan 8.270 nan 0.000 0.442 40 E N 3.885 123.994 120.200 -0.151 0.000 2.185 40 E HA 0.285 4.697 4.350 0.104 0.000 0.261 40 E C -1.321 175.107 176.600 -0.286 0.000 0.879 40 E CA -0.436 55.758 56.400 -0.343 0.000 0.756 40 E CB 1.112 30.665 29.700 -0.245 0.000 1.152 40 E HN 0.409 nan 8.360 nan 0.000 0.416 41 K N 4.058 124.284 120.400 -0.289 0.000 2.156 41 K HA 0.431 4.813 4.320 0.104 0.000 0.250 41 K C -2.503 173.975 176.600 -0.203 0.000 0.955 41 K CA -2.342 53.833 56.287 -0.188 0.000 0.855 41 K CB 1.546 33.969 32.500 -0.128 0.000 1.101 41 K HN 0.369 nan 8.250 nan 0.000 0.434 42 P HA -0.088 nan 4.420 nan 0.000 0.260 42 P C -1.113 176.087 177.300 -0.167 0.000 1.172 42 P CA 0.774 63.784 63.100 -0.151 0.000 0.760 42 P CB 0.221 31.861 31.700 -0.100 0.000 0.773 43 D N 1.739 121.995 120.400 -0.240 0.000 2.892 43 D HA -0.120 4.582 4.640 0.104 0.000 0.224 43 D C -0.305 175.873 176.300 -0.202 0.000 1.057 43 D CA 0.163 54.025 54.000 -0.229 0.000 0.779 43 D CB -2.283 38.456 40.800 -0.101 0.000 1.069 43 D HN 0.720 nan 8.370 nan 0.000 0.441 44 H N -1.911 117.082 119.070 -0.129 0.000 2.655 44 H HA -0.218 4.357 4.556 0.031 0.000 0.313 44 H C 0.309 175.495 175.328 -0.237 0.000 1.141 44 H CA 0.553 56.490 56.048 -0.186 0.000 1.138 44 H CB -0.948 28.823 29.762 0.016 0.000 1.446 44 H HN 0.242 nan 8.280 nan 0.000 0.415 45 L N 1.359 122.424 121.223 -0.264 0.000 2.264 45 L HA 0.374 4.776 4.340 0.104 0.000 0.287 45 L C -0.495 176.195 176.870 -0.300 0.000 1.039 45 L CA -0.061 54.681 54.840 -0.164 0.000 0.829 45 L CB 0.141 42.136 42.059 -0.107 0.000 1.211 45 L HN 0.100 nan 8.230 nan 0.000 0.427 46 F N 2.253 122.207 119.950 0.006 0.000 2.421 46 F HA 0.611 5.197 4.527 0.099 0.000 0.337 46 F C 0.533 176.325 175.800 -0.012 0.000 1.105 46 F CA -0.421 57.576 58.000 -0.004 0.000 1.049 46 F CB 1.911 40.895 39.000 -0.027 0.000 1.139 46 F HN 0.250 nan 8.300 nan 0.000 0.479 47 T N 1.678 116.332 114.554 0.167 0.000 2.937 47 T HA 0.450 4.862 4.350 0.104 0.000 0.297 47 T C -0.037 174.714 174.700 0.084 0.000 0.991 47 T CA -0.929 61.219 62.100 0.081 0.000 0.990 47 T CB 1.481 70.354 68.868 0.009 0.000 0.991 47 T HN 0.857 nan 8.240 nan 0.000 0.440 48 G N 2.216 111.053 108.800 0.060 0.000 2.358 48 G HA2 0.440 4.462 3.960 0.104 0.000 0.273 48 G HA3 0.440 4.462 3.960 0.104 0.000 0.273 48 G C 0.442 175.364 174.900 0.037 0.000 1.215 48 G CA -0.308 44.825 45.100 0.055 0.000 0.910 48 G HN 0.526 nan 8.290 nan 0.000 0.467 49 L N 2.808 124.071 121.223 0.067 0.000 2.262 49 L HA 0.408 4.810 4.340 0.104 0.000 0.197 49 L C 1.055 177.969 176.870 0.075 0.000 1.073 49 L CA 0.852 55.694 54.840 0.004 0.000 0.800 49 L CB -0.248 41.800 42.059 -0.019 0.000 0.987 49 L HN 0.378 nan 8.230 nan 0.000 0.470 50 I N -1.121 119.555 120.570 0.176 0.000 2.582 50 I HA 0.562 4.794 4.170 0.104 0.000 0.292 50 I C 0.025 176.254 176.117 0.187 0.000 1.066 50 I CA -0.279 61.142 61.300 0.202 0.000 1.053 50 I CB 1.344 39.537 38.000 0.321 0.000 1.241 50 I HN 0.106 nan 8.210 nan 0.000 0.421 51 G N 2.740 111.626 108.800 0.143 0.000 2.658 51 G HA2 0.602 4.624 3.960 0.104 0.000 0.292 51 G HA3 0.602 4.624 3.960 0.104 0.000 0.292 51 G C -0.038 174.963 174.900 0.168 0.000 1.320 51 G CA -0.247 44.930 45.100 0.128 0.000 0.933 51 G HN 0.990 nan 8.290 nan 0.000 0.476 52 A N -0.267 122.691 122.820 0.230 0.000 2.640 52 A HA -0.038 4.344 4.320 0.104 0.000 0.300 52 A C 1.650 179.324 177.584 0.150 0.000 1.499 52 A CA 2.120 54.316 52.037 0.265 0.000 0.759 52 A CB -2.149 17.006 19.000 0.259 0.000 1.048 52 A HN 2.451 nan 8.150 nan 0.000 0.450 53 T N -2.001 112.652 114.554 0.166 0.000 12.655 53 T HA -0.370 4.042 4.350 0.104 0.000 0.417 53 T C 0.796 175.601 174.700 0.175 0.000 1.457 53 T CA 2.563 64.760 62.100 0.162 0.000 2.398 53 T CB -1.435 67.475 68.868 0.069 0.000 2.819 53 T HN 1.973 nan 8.240 nan 0.000 0.750 54 N N 0.356 119.132 118.700 0.125 0.000 2.217 54 N HA 0.141 4.943 4.740 0.104 0.000 0.239 54 N C -1.104 174.460 175.510 0.091 0.000 1.330 54 N CA -0.469 52.643 53.050 0.103 0.000 0.838 54 N CB 0.500 39.028 38.487 0.069 0.000 1.287 54 N HN 0.288 nan 8.380 nan 0.000 0.498 55 N N 2.086 120.847 118.700 0.101 0.000 2.439 55 N HA 0.131 4.933 4.740 0.104 0.000 0.249 55 N C -0.699 174.863 175.510 0.087 0.000 1.003 55 N CA -0.337 52.762 53.050 0.082 0.000 0.942 55 N CB 1.538 40.069 38.487 0.074 0.000 1.115 55 N HN 0.275 nan 8.380 nan 0.000 0.505 56 R N 1.568 122.115 120.500 0.077 0.000 2.490 56 R HA 0.510 4.912 4.340 0.104 0.000 0.280 56 R C 0.090 176.423 176.300 0.055 0.000 1.077 56 R CA -0.465 55.680 56.100 0.075 0.000 1.065 56 R CB 0.488 30.837 30.300 0.083 0.000 1.003 56 R HN 0.590 nan 8.270 nan 0.000 0.470 57 A N 3.168 126.015 122.820 0.044 0.000 2.310 57 A HA 0.459 4.841 4.320 0.104 0.000 0.260 57 A C -0.171 177.429 177.584 0.027 0.000 1.112 57 A CA 0.053 52.107 52.037 0.029 0.000 0.804 57 A CB 0.171 19.182 19.000 0.018 0.000 1.081 57 A HN 0.920 nan 8.150 nan 0.000 0.499 58 A N -1.176 121.657 122.820 0.022 0.000 2.425 58 A HA 0.521 4.903 4.320 0.104 0.000 0.249 58 A C 1.538 179.135 177.584 0.021 0.000 1.084 58 A CA 0.658 52.708 52.037 0.022 0.000 0.781 58 A CB -0.538 18.473 19.000 0.018 0.000 1.019 58 A HN 2.705 nan 8.150 nan 0.000 0.490 59 G N 0.600 109.415 108.800 0.026 0.000 2.320 59 G HA2 -0.224 3.798 3.960 0.104 0.000 0.242 59 G HA3 -0.224 3.798 3.960 0.104 0.000 0.242 59 G C 0.393 175.314 174.900 0.035 0.000 1.033 59 G CA 0.178 45.294 45.100 0.027 0.000 0.620 59 G HN 1.477 nan 8.290 nan 0.000 0.517 60 V N 3.905 123.836 119.914 0.029 0.000 2.529 60 V HA 0.342 4.524 4.120 0.104 0.000 0.292 60 V C -1.027 175.139 176.094 0.121 0.000 1.028 60 V CA -0.706 61.614 62.300 0.033 0.000 1.074 60 V CB 0.808 32.621 31.823 -0.017 0.000 0.958 60 V HN 0.264 nan 8.190 nan 0.000 0.481 61 P HA -0.024 nan 4.420 nan 0.000 0.267 61 P C 0.869 178.313 177.300 0.239 0.000 1.201 61 P CA 0.116 63.341 63.100 0.209 0.000 0.775 61 P CB 0.584 32.437 31.700 0.255 0.000 0.854 62 V N 3.194 123.183 119.914 0.125 0.000 2.759 62 V HA -0.201 3.981 4.120 0.104 0.000 0.256 62 V C 2.173 178.289 176.094 0.038 0.000 1.080 62 V CA 1.610 63.958 62.300 0.081 0.000 1.101 62 V CB -0.935 30.914 31.823 0.043 0.000 0.698 62 V HN 0.565 nan 8.190 nan 0.000 0.477 63 R N -1.108 119.380 120.500 -0.020 0.000 2.285 63 R HA -0.053 4.349 4.340 0.104 0.000 0.213 63 R C 0.226 176.334 176.300 -0.319 0.000 1.068 63 R CA 0.544 56.534 56.100 -0.184 0.000 1.004 63 R CB -0.496 29.633 30.300 -0.284 0.000 0.873 63 R HN 0.429 nan 8.270 nan 0.000 0.467 64 F N 1.881 121.808 119.950 -0.037 0.000 2.404 64 F HA 0.296 4.885 4.527 0.104 0.000 0.345 64 F C 0.615 176.373 175.800 -0.070 0.000 1.110 64 F CA -0.269 57.691 58.000 -0.066 0.000 1.130 64 F CB 1.622 40.607 39.000 -0.025 0.000 1.129 64 F HN 0.080 nan 8.300 nan 0.000 0.500 65 S N 1.373 117.091 115.700 0.029 0.000 2.607 65 S HA 0.937 5.470 4.470 0.104 0.000 0.273 65 S C -0.721 173.855 174.600 -0.041 0.000 1.148 65 S CA -0.758 57.449 58.200 0.012 0.000 0.833 65 S CB 1.737 64.930 63.200 -0.012 0.000 1.130 65 S HN 0.910 nan 8.310 nan 0.000 0.470 66 G N -0.024 108.778 108.800 0.004 0.000 2.569 66 G HA2 0.825 4.847 3.960 0.104 0.000 0.300 66 G HA3 0.825 4.847 3.960 0.104 0.000 0.300 66 G C -0.743 174.183 174.900 0.043 0.000 1.269 66 G CA -0.377 44.729 45.100 0.011 0.000 0.959 66 G HN 1.852 nan 8.290 nan 0.000 0.478 67 S N -0.849 114.893 115.700 0.070 0.000 2.643 67 S HA 0.616 5.148 4.470 0.104 0.000 0.266 67 S C -1.972 172.683 174.600 0.092 0.000 1.130 67 S CA -0.867 57.370 58.200 0.062 0.000 0.817 67 S CB 1.358 64.572 63.200 0.024 0.000 1.107 67 S HN 0.576 nan 8.310 nan 0.000 0.471 68 L N 1.538 122.801 121.223 0.066 0.000 2.313 68 L HA 0.657 5.060 4.340 0.104 0.000 0.283 68 L C -0.685 176.213 176.870 0.048 0.000 1.013 68 L CA -0.719 54.161 54.840 0.066 0.000 0.816 68 L CB 0.836 42.921 42.059 0.044 0.000 1.236 68 L HN 0.772 nan 8.230 nan 0.000 0.419 69 I N 1.916 122.519 120.570 0.055 0.000 2.512 69 I HA 0.353 4.585 4.170 0.104 0.000 0.287 69 I C 0.812 176.953 176.117 0.040 0.000 1.069 69 I CA -0.794 60.530 61.300 0.039 0.000 1.056 69 I CB 1.949 39.970 38.000 0.035 0.000 1.229 69 I HN 0.743 nan 8.210 nan 0.000 0.429 70 G N 4.217 113.035 108.800 0.029 0.000 2.366 70 G HA2 -0.108 3.914 3.960 0.104 0.000 0.299 70 G HA3 -0.108 3.914 3.960 0.104 0.000 0.299 70 G C 1.007 175.927 174.900 0.035 0.000 1.020 70 G CA 0.792 45.909 45.100 0.028 0.000 1.026 70 G HN 1.635 nan 8.290 nan 0.000 0.512 71 G N -1.618 107.203 108.800 0.035 0.000 2.184 71 G HA2 -0.264 3.759 3.960 0.104 0.000 0.264 71 G HA3 -0.264 3.759 3.960 0.104 0.000 0.264 71 G C 0.340 175.272 174.900 0.053 0.000 0.975 71 G CA 1.251 46.374 45.100 0.039 0.000 0.642 71 G HN 1.173 nan 8.290 nan 0.000 0.536 72 K N -0.061 120.379 120.400 0.066 0.000 2.328 72 K HA 0.793 5.175 4.320 0.104 0.000 0.246 72 K C 0.081 176.755 176.600 0.124 0.000 0.955 72 K CA -0.287 56.055 56.287 0.092 0.000 0.817 72 K CB 2.274 34.834 32.500 0.101 0.000 1.208 72 K HN 0.501 nan 8.250 nan 0.000 0.432 73 A N 0.930 123.852 122.820 0.171 0.000 2.293 73 A HA 0.746 5.128 4.320 0.104 0.000 0.302 73 A C -0.768 177.059 177.584 0.405 0.000 1.119 73 A CA -0.420 51.775 52.037 0.263 0.000 0.823 73 A CB 0.816 19.977 19.000 0.267 0.000 1.097 73 A HN 0.749 nan 8.150 nan 0.000 0.491 74 A N 0.791 123.829 122.820 0.364 0.000 2.475 74 A HA 0.663 5.045 4.320 0.104 0.000 0.301 74 A C -1.336 176.149 177.584 -0.164 0.000 1.059 74 A CA -0.437 51.708 52.037 0.179 0.000 0.710 74 A CB 1.255 20.284 19.000 0.048 0.000 1.288 74 A HN 1.426 nan 8.150 nan 0.000 0.408 75 L N 1.400 122.220 121.223 -0.673 0.000 2.313 75 L HA 0.740 5.142 4.340 0.104 0.000 0.283 75 L C -0.364 176.218 176.870 -0.481 0.000 1.013 75 L CA 0.399 54.694 54.840 -0.908 0.000 0.816 75 L CB 1.916 42.963 42.059 -1.686 0.000 1.236 75 L HN 0.672 nan 8.230 nan 0.000 0.419 76 T N 6.305 120.667 114.554 -0.320 0.000 2.807 76 T HA 0.589 5.001 4.350 0.104 0.000 0.279 76 T C -0.194 174.335 174.700 -0.286 0.000 0.993 76 T CA -0.153 61.797 62.100 -0.251 0.000 0.970 76 T CB 0.973 69.740 68.868 -0.168 0.000 0.950 76 T HN 0.400 nan 8.240 nan 0.000 0.441 77 I N 3.055 123.427 120.570 -0.331 0.000 2.371 77 I HA 0.218 4.450 4.170 0.104 0.000 0.282 77 I C 0.262 176.189 176.117 -0.317 0.000 1.031 77 I CA -0.635 60.386 61.300 -0.464 0.000 1.180 77 I CB 1.121 38.786 38.000 -0.558 0.000 1.336 77 I HN 0.500 nan 8.210 nan 0.000 0.467 78 T N 4.842 119.233 114.554 -0.273 0.000 2.738 78 T HA 0.345 4.757 4.350 0.104 0.000 0.294 78 T C 0.862 175.460 174.700 -0.169 0.000 0.914 78 T CA 0.140 62.133 62.100 -0.179 0.000 1.052 78 T CB 0.511 69.298 68.868 -0.134 0.000 0.897 78 T HN 1.022 nan 8.240 nan 0.000 0.522 79 G N 2.939 111.656 108.800 -0.139 0.000 2.325 79 G HA2 0.034 4.056 3.960 0.104 0.000 0.248 79 G HA3 0.034 4.056 3.960 0.104 0.000 0.248 79 G C 0.211 175.031 174.900 -0.133 0.000 1.108 79 G CA -0.508 44.524 45.100 -0.112 0.000 0.881 79 G HN 1.127 nan 8.290 nan 0.000 0.494 80 A N -0.088 122.647 122.820 -0.142 0.000 2.561 80 A HA 0.512 4.894 4.320 0.104 0.000 0.234 80 A C 0.689 178.234 177.584 -0.066 0.000 1.055 80 A CA 0.692 52.648 52.037 -0.135 0.000 0.756 80 A CB 0.356 19.295 19.000 -0.102 0.000 0.986 80 A HN 0.577 nan 8.150 nan 0.000 0.505 81 Q N 0.590 120.369 119.800 -0.035 0.000 2.378 81 Q HA 0.344 4.746 4.340 0.104 0.000 0.276 81 Q C 1.129 177.157 176.000 0.047 0.000 1.083 81 Q CA -0.524 55.284 55.803 0.009 0.000 0.856 81 Q CB 1.099 29.848 28.738 0.017 0.000 1.383 81 Q HN 0.779 nan 8.270 nan 0.000 0.458 82 T N 1.333 115.917 114.554 0.050 0.000 2.759 82 T HA -0.140 4.272 4.350 0.104 0.000 0.269 82 T C 1.099 175.847 174.700 0.080 0.000 1.042 82 T CA 1.708 63.846 62.100 0.063 0.000 1.140 82 T CB 0.113 69.005 68.868 0.040 0.000 0.864 82 T HN 0.515 nan 8.240 nan 0.000 0.455 83 E N 0.886 121.134 120.200 0.081 0.000 2.511 83 E HA -0.049 4.364 4.350 0.104 0.000 0.196 83 E C 0.444 177.132 176.600 0.147 0.000 1.066 83 E CA 0.466 56.921 56.400 0.092 0.000 0.871 83 E CB -0.089 29.657 29.700 0.077 0.000 0.863 83 E HN 0.423 nan 8.360 nan 0.000 0.520 84 D N 1.523 122.032 120.400 0.180 0.000 2.339 84 D HA -0.041 4.661 4.640 0.104 0.000 0.217 84 D C 0.144 176.631 176.300 0.311 0.000 1.050 84 D CA 0.163 54.338 54.000 0.292 0.000 0.856 84 D CB 0.036 40.983 40.800 0.245 0.000 0.922 84 D HN 0.401 nan 8.370 nan 0.000 0.518 85 E N 1.051 121.380 120.200 0.214 0.000 2.161 85 E HA 0.306 4.718 4.350 0.104 0.000 0.263 85 E C -0.539 176.166 176.600 0.174 0.000 1.185 85 E CA -0.279 56.246 56.400 0.208 0.000 0.938 85 E CB 0.148 29.965 29.700 0.196 0.000 1.023 85 E HN 0.117 nan 8.360 nan 0.000 0.433 86 A N 4.428 127.356 122.820 0.179 0.000 2.483 86 A HA 0.487 4.869 4.320 0.104 0.000 0.306 86 A C -1.743 175.792 177.584 -0.081 0.000 1.137 86 A CA -0.863 51.164 52.037 -0.018 0.000 0.626 86 A CB 0.863 19.736 19.000 -0.211 0.000 1.352 86 A HN 0.410 nan 8.150 nan 0.000 0.508 87 I N 0.233 120.652 120.570 -0.252 0.000 2.441 87 I HA 0.488 4.720 4.170 0.104 0.000 0.295 87 I C -1.367 174.483 176.117 -0.445 0.000 0.994 87 I CA -0.610 60.555 61.300 -0.224 0.000 1.144 87 I CB 0.550 38.436 38.000 -0.189 0.000 1.314 87 I HN 0.558 nan 8.210 nan 0.000 0.445 88 Y N 5.373 125.646 120.300 -0.045 0.000 2.328 88 Y HA 0.531 5.151 4.550 0.115 0.000 0.333 88 Y C -0.394 175.558 175.900 0.087 0.000 0.958 88 Y CA -0.490 57.708 58.100 0.162 0.000 1.167 88 Y CB 1.545 40.172 38.460 0.279 0.000 1.151 88 Y HN 0.300 nan 8.280 nan 0.000 0.470 89 F N 1.716 121.921 119.950 0.424 0.000 2.458 89 F HA 0.577 5.155 4.527 0.086 0.000 0.330 89 F C 0.128 176.005 175.800 0.128 0.000 1.082 89 F CA -0.814 57.380 58.000 0.322 0.000 0.995 89 F CB 1.182 40.406 39.000 0.373 0.000 1.170 89 F HN 0.405 nan 8.300 nan 0.000 0.478 90 c N 2.371 121.018 118.600 0.078 0.000 2.391 90 c HA 0.940 5.573 4.570 0.104 0.000 0.339 90 c C -0.515 173.372 174.090 -0.339 0.000 1.205 90 c CA -0.258 55.770 56.329 -0.502 0.000 1.937 90 c CB 0.045 42.253 42.510 -0.504 0.000 2.341 90 c HN 0.906 nan 8.230 nan 0.000 0.516 91 A N 5.415 127.942 122.820 -0.489 0.000 2.437 91 A HA 0.732 5.114 4.320 0.104 0.000 0.293 91 A C -1.510 176.061 177.584 -0.021 0.000 1.038 91 A CA -0.391 51.336 52.037 -0.516 0.000 0.708 91 A CB 0.771 18.957 19.000 -1.356 0.000 1.251 91 A HN 0.854 nan 8.150 nan 0.000 0.409 92 L N 2.770 124.084 121.223 0.152 0.000 2.313 92 L HA 0.420 4.822 4.340 0.104 0.000 0.283 92 L C -0.368 176.573 176.870 0.117 0.000 1.013 92 L CA -0.512 54.400 54.840 0.120 0.000 0.816 92 L CB 1.615 43.658 42.059 -0.026 0.000 1.236 92 L HN 0.846 nan 8.230 nan 0.000 0.419 93 W N 4.539 125.612 121.300 -0.378 0.000 2.322 93 W HA 0.288 5.008 4.660 0.101 0.000 0.307 93 W C -1.696 174.492 176.519 -0.553 0.000 1.220 93 W CA -0.335 56.562 57.345 -0.748 0.000 1.210 93 W CB 0.913 29.798 29.460 -0.959 0.000 1.223 93 W HN 0.421 nan 8.180 nan 0.000 0.511 94 Y N 4.417 124.334 120.300 -0.637 0.000 2.681 94 Y HA 0.095 4.706 4.550 0.102 0.000 0.347 94 Y C 0.737 176.232 175.900 -0.675 0.000 1.029 94 Y CA -0.613 57.191 58.100 -0.493 0.000 1.279 94 Y CB 0.788 39.073 38.460 -0.291 0.000 1.096 94 Y HN 0.471 nan 8.280 nan 0.000 0.580 95 S N 1.864 117.214 115.700 -0.584 0.000 3.682 95 S HA -0.175 4.357 4.470 0.104 0.000 0.354 95 S C 1.306 175.589 174.600 -0.529 0.000 1.034 95 S CA 1.266 59.223 58.200 -0.405 0.000 1.084 95 S CB -1.414 61.658 63.200 -0.212 0.000 0.903 95 S HN 1.542 nan 8.310 nan 0.000 0.470 96 G N -0.581 107.403 108.800 -1.360 0.000 2.213 96 G HA2 -0.244 3.778 3.960 0.104 0.000 0.236 96 G HA3 -0.244 3.778 3.960 0.104 0.000 0.236 96 G C -0.363 173.920 174.900 -1.029 0.000 0.991 96 G CA 0.203 44.689 45.100 -1.023 0.000 0.629 96 G HN 0.800 nan 8.290 nan 0.000 0.517 97 H N -0.907 117.535 119.070 -1.046 0.000 2.469 97 H HA 0.614 5.232 4.556 0.103 0.000 0.342 97 H C -0.548 174.511 175.328 -0.448 0.000 1.115 97 H CA -0.781 54.956 56.048 -0.518 0.000 1.204 97 H CB 0.685 30.297 29.762 -0.250 0.000 1.492 97 H HN 0.326 nan 8.280 nan 0.000 0.499 98 W N 2.422 123.763 121.300 0.069 0.000 2.365 98 W HA 0.531 5.257 4.660 0.109 0.000 0.316 98 W C -0.623 175.978 176.519 0.138 0.000 1.164 98 W CA -0.557 56.866 57.345 0.130 0.000 1.204 98 W CB 1.224 30.758 29.460 0.123 0.000 1.213 98 W HN 0.227 nan 8.180 nan 0.000 0.539 99 V N 4.628 124.774 119.914 0.388 0.000 2.483 99 V HA 0.375 4.557 4.120 0.104 0.000 0.297 99 V C -0.627 175.598 176.094 0.219 0.000 1.027 99 V CA -1.101 61.388 62.300 0.314 0.000 0.855 99 V CB 0.691 32.687 31.823 0.288 0.000 0.995 99 V HN 0.297 nan 8.190 nan 0.000 0.424 100 F N 2.173 122.228 119.950 0.174 0.000 2.397 100 F HA 0.731 5.328 4.527 0.117 0.000 0.331 100 F C 1.175 177.064 175.800 0.149 0.000 1.090 100 F CA 0.028 58.109 58.000 0.134 0.000 1.065 100 F CB 1.656 40.698 39.000 0.070 0.000 1.184 100 F HN 0.599 nan 8.300 nan 0.000 0.499 101 G N 0.486 109.494 108.800 0.346 0.000 2.580 101 G HA2 0.381 4.403 3.960 0.104 0.000 0.278 101 G HA3 0.381 4.403 3.960 0.104 0.000 0.278 101 G C 0.936 176.054 174.900 0.363 0.000 1.212 101 G CA -0.343 44.916 45.100 0.265 0.000 0.939 101 G HN 0.897 nan 8.290 nan 0.000 0.513 102 G N -1.507 107.444 108.800 0.252 0.000 2.679 102 G HA2 0.465 4.487 3.960 0.104 0.000 0.212 102 G HA3 0.465 4.487 3.960 0.104 0.000 0.212 102 G C 0.964 175.958 174.900 0.156 0.000 1.137 102 G CA 0.972 46.218 45.100 0.244 0.000 0.787 102 G HN 1.956 nan 8.290 nan 0.000 0.534 103 G N -1.732 107.079 108.800 0.019 0.000 2.788 103 G HA2 0.129 4.151 3.960 0.104 0.000 0.686 103 G HA3 0.129 4.151 3.960 0.104 0.000 0.686 103 G C -0.567 174.236 174.900 -0.160 0.000 1.147 103 G CA -0.389 44.440 45.100 -0.452 0.000 0.755 103 G HN 0.539 nan 8.290 nan 0.000 0.634 104 T N 2.793 117.297 114.554 -0.084 0.000 2.824 104 T HA 0.559 4.971 4.350 0.104 0.000 0.282 104 T C 0.200 174.932 174.700 0.055 0.000 0.993 104 T CA -0.710 61.418 62.100 0.046 0.000 0.967 104 T CB 1.337 70.295 68.868 0.150 0.000 0.960 104 T HN 0.603 nan 8.240 nan 0.000 0.441 105 K N 2.740 123.160 120.400 0.034 0.000 2.262 105 K HA 0.446 4.828 4.320 0.104 0.000 0.282 105 K C -0.775 175.872 176.600 0.078 0.000 1.066 105 K CA -0.807 55.506 56.287 0.042 0.000 0.901 105 K CB 1.084 33.582 32.500 -0.004 0.000 1.089 105 K HN 0.259 nan 8.250 nan 0.000 0.476 106 L N 2.527 123.846 121.223 0.161 0.000 2.282 106 L HA 0.307 4.709 4.340 0.104 0.000 0.288 106 L C -0.692 176.249 176.870 0.119 0.000 1.033 106 L CA 0.241 55.169 54.840 0.147 0.000 0.807 106 L CB 1.774 43.978 42.059 0.241 0.000 1.209 106 L HN 0.485 nan 8.230 nan 0.000 0.423 107 T N 4.565 119.152 114.554 0.055 0.000 2.779 107 T HA 0.549 4.961 4.350 0.104 0.000 0.280 107 T C -0.714 174.029 174.700 0.072 0.000 0.987 107 T CA -0.354 61.779 62.100 0.056 0.000 0.966 107 T CB 1.345 70.176 68.868 -0.062 0.000 0.933 107 T HN 0.333 nan 8.240 nan 0.000 0.442 108 V N 5.460 125.454 119.914 0.134 0.000 2.304 108 V HA 0.284 4.466 4.120 0.104 0.000 0.278 108 V C 0.284 176.490 176.094 0.187 0.000 1.018 108 V CA -0.878 61.491 62.300 0.114 0.000 0.814 108 V CB 0.834 32.713 31.823 0.094 0.000 1.021 108 V HN 0.811 nan 8.190 nan 0.000 0.440 109 L N 4.591 125.922 121.223 0.180 0.000 2.780 109 L HA 0.030 4.432 4.340 0.104 0.000 0.275 109 L C 1.492 178.489 176.870 0.212 0.000 1.153 109 L CA 0.668 55.684 54.840 0.293 0.000 0.993 109 L CB -0.107 42.066 42.059 0.191 0.000 1.319 109 L HN 0.790 nan 8.230 nan 0.000 0.479 110 G N 3.645 112.552 108.800 0.179 0.000 3.393 110 G HA2 0.240 4.262 3.960 0.104 0.000 0.255 110 G HA3 0.240 4.262 3.960 0.104 0.000 0.255 110 G C 0.201 175.070 174.900 -0.050 0.000 1.097 110 G CA 0.008 45.125 45.100 0.028 0.000 0.780 110 G HN 0.709 nan 8.290 nan 0.000 0.540 111 Q N -0.936 118.839 119.800 -0.043 0.000 2.756 111 Q HA 0.438 4.840 4.340 0.104 0.000 0.295 111 Q C -3.289 172.750 176.000 0.066 0.000 0.903 111 Q CA -1.749 54.008 55.803 -0.076 0.000 0.768 111 Q CB 0.701 29.293 28.738 -0.245 0.000 1.472 111 Q HN -0.090 nan 8.270 nan 0.000 0.416 112 P HA 0.118 nan 4.420 nan 0.000 0.271 112 P C -1.003 176.435 177.300 0.229 0.000 1.218 112 P CA -0.143 63.029 63.100 0.121 0.000 0.780 112 P CB 0.472 32.213 31.700 0.069 0.000 0.901 113 K N 1.026 121.570 120.400 0.240 0.000 2.448 113 K HA 0.284 4.666 4.320 0.104 0.000 0.278 113 K C 0.331 177.089 176.600 0.263 0.000 1.009 113 K CA 0.388 56.846 56.287 0.285 0.000 0.995 113 K CB 0.219 32.814 32.500 0.158 0.000 0.917 113 K HN 0.405 nan 8.250 nan 0.000 0.481 114 S N 1.597 117.501 115.700 0.340 0.000 2.571 114 S HA 0.235 4.767 4.470 0.104 0.000 0.284 114 S C -0.745 173.988 174.600 0.221 0.000 1.128 114 S CA -0.761 57.578 58.200 0.231 0.000 0.970 114 S CB 1.556 64.862 63.200 0.177 0.000 1.039 114 S HN 0.460 nan 8.310 nan 0.000 0.485 115 S N 4.840 120.630 115.700 0.151 0.000 2.565 115 S HA 0.451 4.983 4.470 0.104 0.000 0.276 115 S C -2.348 172.251 174.600 -0.001 0.000 1.326 115 S CA -0.904 57.346 58.200 0.083 0.000 1.045 115 S CB 0.518 63.776 63.200 0.097 0.000 0.918 115 S HN 0.692 nan 8.310 nan 0.000 0.505 116 P HA 0.073 nan 4.420 nan 0.000 0.268 116 P C -0.815 176.483 177.300 -0.003 0.000 1.205 116 P CA -0.232 62.858 63.100 -0.017 0.000 0.771 116 P CB 0.520 32.111 31.700 -0.181 0.000 0.858 117 S N 2.350 118.071 115.700 0.034 0.000 2.429 117 S HA 0.448 4.980 4.470 0.104 0.000 0.302 117 S C -0.443 174.149 174.600 -0.013 0.000 1.115 117 S CA -0.604 57.598 58.200 0.003 0.000 1.095 117 S CB 0.304 63.512 63.200 0.013 0.000 0.987 117 S HN 0.180 nan 8.310 nan 0.000 0.474 118 V N 4.140 124.022 119.914 -0.053 0.000 2.513 118 V HA 0.660 4.842 4.120 0.104 0.000 0.299 118 V C -0.071 175.949 176.094 -0.122 0.000 1.035 118 V CA -0.564 61.682 62.300 -0.089 0.000 0.889 118 V CB 2.032 33.784 31.823 -0.119 0.000 0.988 118 V HN 1.029 nan 8.190 nan 0.000 0.440 119 T N 5.355 119.808 114.554 -0.168 0.000 2.879 119 T HA 0.568 4.981 4.350 0.104 0.000 0.290 119 T C -1.061 173.410 174.700 -0.382 0.000 0.993 119 T CA -0.337 61.579 62.100 -0.307 0.000 0.975 119 T CB 1.572 70.205 68.868 -0.392 0.000 0.981 119 T HN 0.450 nan 8.240 nan 0.000 0.439 120 L N 3.746 124.751 121.223 -0.362 0.000 2.313 120 L HA 0.782 5.184 4.340 0.104 0.000 0.283 120 L C -1.770 174.943 176.870 -0.263 0.000 1.013 120 L CA -0.680 54.034 54.840 -0.208 0.000 0.816 120 L CB 0.340 42.364 42.059 -0.057 0.000 1.236 120 L HN 0.506 nan 8.230 nan 0.000 0.419 121 F N 6.145 126.135 119.950 0.065 0.000 2.443 121 F HA 0.672 5.260 4.527 0.101 0.000 0.335 121 F C -1.903 173.903 175.800 0.010 0.000 1.104 121 F CA -1.916 56.107 58.000 0.039 0.000 1.013 121 F CB 1.297 40.311 39.000 0.023 0.000 1.136 121 F HN 0.446 nan 8.300 nan 0.000 0.470 122 P HA 0.224 nan 4.420 nan 0.000 0.276 122 P C -2.747 174.452 177.300 -0.168 0.000 1.244 122 P CA -1.568 61.523 63.100 -0.014 0.000 0.801 122 P CB 0.323 32.086 31.700 0.104 0.000 1.006 123 P HA 0.032 nan 4.420 nan 0.000 0.269 123 P C 0.221 177.344 177.300 -0.295 0.000 1.209 123 P CA 0.165 62.994 63.100 -0.451 0.000 0.776 123 P CB 0.103 31.327 31.700 -0.792 0.000 0.876 124 S N 0.432 116.013 115.700 -0.199 0.000 2.632 124 S HA 0.199 4.731 4.470 0.104 0.000 0.271 124 S C 1.241 175.775 174.600 -0.110 0.000 1.260 124 S CA -0.356 57.769 58.200 -0.124 0.000 1.010 124 S CB 0.656 63.794 63.200 -0.103 0.000 0.965 124 S HN 0.301 nan 8.310 nan 0.000 0.534 125 S N 1.225 116.889 115.700 -0.060 0.000 2.383 125 S HA -0.129 4.403 4.470 0.104 0.000 0.229 125 S C 1.687 176.262 174.600 -0.041 0.000 1.030 125 S CA 1.610 59.789 58.200 -0.035 0.000 1.002 125 S CB -0.527 62.668 63.200 -0.008 0.000 0.829 125 S HN 0.854 nan 8.310 nan 0.000 0.467 126 E N 0.885 121.057 120.200 -0.047 0.000 2.106 126 E HA -0.178 4.234 4.350 0.104 0.000 0.192 126 E C 2.142 178.709 176.600 -0.055 0.000 0.984 126 E CA 0.998 57.371 56.400 -0.044 0.000 0.806 126 E CB -0.099 29.575 29.700 -0.043 0.000 0.750 126 E HN 0.615 nan 8.360 nan 0.000 0.458 127 E N 1.089 121.241 120.200 -0.080 0.000 2.152 127 E HA -0.148 4.264 4.350 0.104 0.000 0.192 127 E C 2.054 178.603 176.600 -0.084 0.000 0.983 127 E CA 0.348 56.695 56.400 -0.088 0.000 0.818 127 E CB 0.042 29.672 29.700 -0.117 0.000 0.758 127 E HN 0.233 nan 8.360 nan 0.000 0.467 128 L N 1.064 122.233 121.223 -0.090 0.000 2.127 128 L HA -0.177 4.225 4.340 0.104 0.000 0.211 128 L C 2.300 179.156 176.870 -0.022 0.000 1.089 128 L CA 0.888 55.691 54.840 -0.062 0.000 0.757 128 L CB -0.300 41.728 42.059 -0.052 0.000 0.899 128 L HN 0.106 nan 8.230 nan 0.000 0.434 129 E N -0.345 119.843 120.200 -0.021 0.000 2.209 129 E HA -0.183 4.229 4.350 0.104 0.000 0.196 129 E C 2.115 178.707 176.600 -0.013 0.000 0.993 129 E CA 1.679 58.072 56.400 -0.011 0.000 0.819 129 E CB -0.576 29.116 29.700 -0.013 0.000 0.745 129 E HN 0.548 nan 8.360 nan 0.000 0.477 130 T N -2.702 111.837 114.554 -0.024 0.000 3.129 130 T HA 0.059 4.471 4.350 0.104 0.000 0.251 130 T C 0.256 174.945 174.700 -0.018 0.000 1.117 130 T CA 0.361 62.447 62.100 -0.023 0.000 1.034 130 T CB -0.474 68.374 68.868 -0.034 0.000 0.968 130 T HN 0.203 nan 8.240 nan 0.000 0.526 131 N N -0.150 118.543 118.700 -0.011 0.000 2.818 131 N HA -0.134 4.668 4.740 0.104 0.000 0.250 131 N C -0.814 174.693 175.510 -0.004 0.000 1.108 131 N CA 0.626 53.678 53.050 0.002 0.000 0.745 131 N CB -0.986 37.507 38.487 0.009 0.000 1.104 131 N HN 0.520 nan 8.380 nan 0.000 0.557 132 K N -0.073 120.308 120.400 -0.032 0.000 2.477 132 K HA 0.847 5.229 4.320 0.104 0.000 0.255 132 K C -1.230 175.311 176.600 -0.098 0.000 0.952 132 K CA -0.532 55.727 56.287 -0.047 0.000 0.826 132 K CB 2.156 34.625 32.500 -0.052 0.000 1.331 132 K HN 0.107 nan 8.250 nan 0.000 0.437 133 A N 1.436 124.186 122.820 -0.117 0.000 2.385 133 A HA 0.508 4.890 4.320 0.104 0.000 0.290 133 A C -1.045 176.416 177.584 -0.206 0.000 1.094 133 A CA -0.606 51.286 52.037 -0.241 0.000 0.729 133 A CB 1.242 20.038 19.000 -0.340 0.000 1.194 133 A HN 0.510 nan 8.150 nan 0.000 0.442 134 T N 3.975 118.407 114.554 -0.204 0.000 2.758 134 T HA 0.495 4.907 4.350 0.104 0.000 0.285 134 T C -0.122 174.515 174.700 -0.106 0.000 0.981 134 T CA -0.153 61.877 62.100 -0.117 0.000 0.965 134 T CB 0.312 69.144 68.868 -0.060 0.000 0.927 134 T HN 0.476 nan 8.240 nan 0.000 0.448 135 L N 3.707 124.881 121.223 -0.082 0.000 2.307 135 L HA 0.616 5.018 4.340 0.104 0.000 0.282 135 L C -0.360 176.623 176.870 0.188 0.000 1.051 135 L CA -0.957 53.892 54.840 0.016 0.000 0.804 135 L CB 1.442 43.523 42.059 0.037 0.000 1.197 135 L HN 0.318 nan 8.230 nan 0.000 0.431 136 V N 2.156 122.237 119.914 0.277 0.000 2.448 136 V HA 0.270 4.452 4.120 0.104 0.000 0.295 136 V C -0.410 175.860 176.094 0.292 0.000 1.025 136 V CA -0.574 61.892 62.300 0.276 0.000 0.859 136 V CB 2.058 34.061 31.823 0.300 0.000 0.988 136 V HN 0.870 nan 8.190 nan 0.000 0.431 137 c N 5.449 124.160 118.600 0.186 0.000 2.293 137 c HA 0.738 5.371 4.570 0.104 0.000 0.323 137 c C 0.640 174.717 174.090 -0.022 0.000 1.240 137 c CA -0.281 56.065 56.329 0.028 0.000 1.497 137 c CB 0.072 42.504 42.510 -0.130 0.000 2.171 137 c HN 1.022 nan 8.230 nan 0.000 0.465 138 T N 4.068 118.620 114.554 -0.003 0.000 2.824 138 T HA 0.748 5.160 4.350 0.104 0.000 0.280 138 T C -0.655 174.048 174.700 0.005 0.000 0.995 138 T CA -0.510 61.609 62.100 0.032 0.000 1.009 138 T CB 1.045 69.980 68.868 0.113 0.000 0.955 138 T HN 0.549 nan 8.240 nan 0.000 0.452 139 I N 3.156 123.759 120.570 0.055 0.000 2.468 139 I HA 0.446 4.678 4.170 0.104 0.000 0.284 139 I C 0.318 176.580 176.117 0.242 0.000 1.038 139 I CA -0.705 60.652 61.300 0.094 0.000 1.083 139 I CB 2.038 40.064 38.000 0.044 0.000 1.223 139 I HN 0.968 nan 8.210 nan 0.000 0.443 140 T N -0.414 114.261 114.554 0.201 0.000 2.858 140 T HA 0.423 4.835 4.350 0.104 0.000 0.285 140 T C -0.143 174.649 174.700 0.154 0.000 1.052 140 T CA -0.630 61.564 62.100 0.157 0.000 1.009 140 T CB 1.823 70.728 68.868 0.062 0.000 1.241 140 T HN 0.589 nan 8.240 nan 0.000 0.542 141 D N 0.188 120.588 120.400 -0.001 0.000 2.772 141 D HA -0.133 4.569 4.640 0.104 0.000 0.233 141 D C -0.342 175.988 176.300 0.049 0.000 1.143 141 D CA 0.979 54.972 54.000 -0.012 0.000 0.700 141 D CB -1.653 39.161 40.800 0.023 0.000 1.076 141 D HN 0.627 nan 8.370 nan 0.000 0.430 142 F N -1.004 118.954 119.950 0.014 0.000 2.470 142 F HA 0.742 5.331 4.527 0.103 0.000 0.329 142 F C -0.529 175.402 175.800 0.218 0.000 1.072 142 F CA -1.339 56.610 58.000 -0.085 0.000 0.989 142 F CB 1.380 40.113 39.000 -0.445 0.000 1.193 142 F HN -0.084 nan 8.300 nan 0.000 0.481 143 Y N 2.142 122.617 120.300 0.290 0.000 2.376 143 Y HA 0.425 5.034 4.550 0.099 0.000 0.321 143 Y C -2.962 173.181 175.900 0.405 0.000 1.189 143 Y CA -2.252 56.046 58.100 0.330 0.000 1.069 143 Y CB 2.185 40.760 38.460 0.192 0.000 1.292 143 Y HN 0.457 nan 8.280 nan 0.000 0.430 144 P HA 0.143 nan 4.420 nan 0.000 0.271 144 P C 0.365 177.688 177.300 0.039 0.000 1.244 144 P CA 0.211 62.986 63.100 -0.542 0.000 0.793 144 P CB 0.724 32.172 31.700 -0.419 0.000 0.984 145 G N -0.437 108.171 108.800 -0.318 0.000 3.318 145 G HA2 0.267 4.290 3.960 0.104 0.000 0.230 145 G HA3 0.267 4.290 3.960 0.104 0.000 0.230 145 G C -0.215 174.627 174.900 -0.097 0.000 1.317 145 G CA 0.125 44.844 45.100 -0.635 0.000 1.197 145 G HN 0.478 nan 8.290 nan 0.000 0.514 146 V N -0.791 119.193 119.914 0.117 0.000 2.577 146 V HA 0.804 4.986 4.120 0.104 0.000 0.303 146 V C -0.422 175.691 176.094 0.032 0.000 1.042 146 V CA -0.731 61.597 62.300 0.047 0.000 0.872 146 V CB 1.881 33.684 31.823 -0.033 0.000 0.998 146 V HN 0.391 nan 8.190 nan 0.000 0.423 147 V N 2.539 122.406 119.914 -0.080 0.000 3.158 147 V HA 0.878 5.060 4.120 0.104 0.000 0.311 147 V C -0.197 175.825 176.094 -0.120 0.000 1.181 147 V CA -0.539 61.639 62.300 -0.202 0.000 1.054 147 V CB 1.810 33.322 31.823 -0.518 0.000 1.085 147 V HN 0.932 nan 8.190 nan 0.000 0.446 148 T N 1.286 115.765 114.554 -0.125 0.000 2.921 148 T HA 0.665 5.077 4.350 0.104 0.000 0.297 148 T C -0.913 173.721 174.700 -0.111 0.000 1.013 148 T CA -0.261 61.790 62.100 -0.082 0.000 0.990 148 T CB 1.443 70.276 68.868 -0.058 0.000 1.023 148 T HN 1.574 nan 8.240 nan 0.000 0.447 149 V N 1.159 121.021 119.914 -0.087 0.000 2.540 149 V HA 0.821 5.003 4.120 0.104 0.000 0.302 149 V C -1.098 174.930 176.094 -0.110 0.000 1.035 149 V CA -0.693 61.519 62.300 -0.147 0.000 0.873 149 V CB 2.051 33.782 31.823 -0.153 0.000 0.992 149 V HN 0.758 nan 8.190 nan 0.000 0.428 150 D N 3.561 123.855 120.400 -0.177 0.000 2.575 150 D HA 0.506 5.208 4.640 0.104 0.000 0.236 150 D C -1.453 174.744 176.300 -0.172 0.000 1.075 150 D CA 0.126 54.085 54.000 -0.067 0.000 0.860 150 D CB 2.397 43.175 40.800 -0.037 0.000 1.475 150 D HN 0.707 nan 8.370 nan 0.000 0.474 151 W N 1.096 122.403 121.300 0.012 0.000 2.689 151 W HA 0.412 5.132 4.660 0.099 0.000 0.340 151 W C 0.264 176.792 176.519 0.014 0.000 1.060 151 W CA -0.655 56.706 57.345 0.027 0.000 1.218 151 W CB 1.754 31.243 29.460 0.048 0.000 1.410 151 W HN -0.181 nan 8.180 nan 0.000 0.528 152 K N 1.909 122.477 120.400 0.280 0.000 2.464 152 K HA 0.682 5.064 4.320 0.104 0.000 0.253 152 K C -1.623 175.037 176.600 0.100 0.000 0.933 152 K CA -1.135 55.232 56.287 0.133 0.000 0.801 152 K CB 2.605 35.136 32.500 0.050 0.000 1.271 152 K HN 0.235 nan 8.250 nan 0.000 0.430 153 V N 2.278 122.172 119.914 -0.034 0.000 2.443 153 V HA 0.126 4.309 4.120 0.104 0.000 0.293 153 V C -0.422 175.538 176.094 -0.222 0.000 1.021 153 V CA -0.699 61.458 62.300 -0.238 0.000 0.848 153 V CB 1.288 32.902 31.823 -0.348 0.000 0.998 153 V HN 0.833 nan 8.190 nan 0.000 0.424 154 D N 4.223 124.490 120.400 -0.221 0.000 2.751 154 D HA -0.204 4.498 4.640 0.104 0.000 0.233 154 D C 1.392 177.657 176.300 -0.058 0.000 1.149 154 D CA 1.898 55.834 54.000 -0.107 0.000 0.682 154 D CB -1.065 39.718 40.800 -0.028 0.000 1.068 154 D HN 1.452 nan 8.370 nan 0.000 0.429 155 G N -1.696 107.074 108.800 -0.051 0.000 2.179 155 G HA2 -0.323 3.699 3.960 0.104 0.000 0.260 155 G HA3 -0.323 3.699 3.960 0.104 0.000 0.260 155 G C 0.478 175.368 174.900 -0.017 0.000 0.977 155 G CA 0.668 45.752 45.100 -0.026 0.000 0.641 155 G HN 0.544 nan 8.290 nan 0.000 0.533 156 T N 2.582 117.121 114.554 -0.025 0.000 2.799 156 T HA 0.532 4.944 4.350 0.104 0.000 0.286 156 T C -2.311 172.391 174.700 0.003 0.000 0.973 156 T CA -0.974 61.118 62.100 -0.013 0.000 1.035 156 T CB 2.099 70.954 68.868 -0.021 0.000 0.932 156 T HN 0.019 nan 8.240 nan 0.000 0.469 157 P HA 0.113 nan 4.420 nan 0.000 0.264 157 P C -0.711 176.619 177.300 0.050 0.000 1.193 157 P CA -0.186 62.940 63.100 0.043 0.000 0.763 157 P CB 0.391 32.111 31.700 0.034 0.000 0.810 158 V N 3.974 123.944 119.914 0.093 0.000 2.432 158 V HA 0.132 4.314 4.120 0.104 0.000 0.275 158 V C 1.303 177.439 176.094 0.069 0.000 1.043 158 V CA 0.577 62.922 62.300 0.075 0.000 0.925 158 V CB 1.104 32.998 31.823 0.118 0.000 0.985 158 V HN 0.560 nan 8.190 nan 0.000 0.466 159 T N 4.056 118.633 114.554 0.038 0.000 3.044 159 T HA 0.187 4.599 4.350 0.104 0.000 0.260 159 T C 0.131 174.846 174.700 0.026 0.000 1.019 159 T CA 0.101 62.223 62.100 0.038 0.000 0.921 159 T CB -0.173 68.713 68.868 0.029 0.000 1.053 159 T HN 0.861 nan 8.240 nan 0.000 0.533 160 Q N -1.332 118.473 119.800 0.008 0.000 2.472 160 Q HA 0.514 4.917 4.340 0.104 0.000 0.281 160 Q C 0.073 176.053 176.000 -0.033 0.000 0.997 160 Q CA -0.425 55.376 55.803 -0.002 0.000 0.828 160 Q CB 1.362 30.102 28.738 0.004 0.000 1.443 160 Q HN 0.077 nan 8.270 nan 0.000 0.390 161 G N 1.672 110.449 108.800 -0.038 0.000 2.144 161 G HA2 -0.177 3.846 3.960 0.104 0.000 0.218 161 G HA3 -0.177 3.846 3.960 0.104 0.000 0.218 161 G C -0.158 174.672 174.900 -0.117 0.000 0.988 161 G CA 0.332 45.392 45.100 -0.068 0.000 0.659 161 G HN 0.845 nan 8.290 nan 0.000 0.522 162 M N -0.738 118.807 119.600 -0.093 0.000 2.528 162 M HA 0.959 5.501 4.480 0.104 0.000 0.321 162 M C -1.095 175.234 176.300 0.048 0.000 1.153 162 M CA -0.801 54.436 55.300 -0.104 0.000 0.951 162 M CB 2.181 34.684 32.600 -0.162 0.000 1.705 162 M HN 0.011 nan 8.290 nan 0.000 0.451 163 E N 1.513 121.795 120.200 0.136 0.000 2.311 163 E HA 0.590 5.002 4.350 0.104 0.000 0.281 163 E C -1.843 174.916 176.600 0.265 0.000 0.905 163 E CA -0.077 56.435 56.400 0.186 0.000 0.778 163 E CB 2.194 32.001 29.700 0.178 0.000 1.240 163 E HN 0.823 nan 8.360 nan 0.000 0.410 164 T N 2.670 117.350 114.554 0.211 0.000 2.824 164 T HA 0.522 4.934 4.350 0.104 0.000 0.282 164 T C -0.322 174.476 174.700 0.163 0.000 0.993 164 T CA -0.806 61.403 62.100 0.181 0.000 0.967 164 T CB 1.234 70.194 68.868 0.153 0.000 0.960 164 T HN 0.546 nan 8.240 nan 0.000 0.441 165 T N 1.488 116.139 114.554 0.161 0.000 2.882 165 T HA 0.343 4.755 4.350 0.104 0.000 0.287 165 T C 0.332 175.116 174.700 0.141 0.000 1.014 165 T CA -0.910 61.285 62.100 0.157 0.000 1.049 165 T CB 0.351 69.317 68.868 0.164 0.000 1.001 165 T HN 0.326 nan 8.240 nan 0.000 0.525 166 N N 2.652 121.433 118.700 0.136 0.000 2.513 166 N HA 0.288 5.090 4.740 0.104 0.000 0.268 166 N C -2.475 173.131 175.510 0.160 0.000 1.180 166 N CA -1.516 51.614 53.050 0.132 0.000 0.948 166 N CB 0.266 38.824 38.487 0.120 0.000 1.083 166 N HN 0.492 nan 8.380 nan 0.000 0.455 167 P HA -0.035 nan 4.420 nan 0.000 0.261 167 P C -0.567 176.881 177.300 0.247 0.000 1.173 167 P CA 0.316 63.568 63.100 0.253 0.000 0.760 167 P CB 0.402 32.230 31.700 0.214 0.000 0.783 168 S N 2.078 117.920 115.700 0.237 0.000 2.526 168 S HA 0.475 5.007 4.470 0.104 0.000 0.293 168 S C -0.582 174.062 174.600 0.073 0.000 1.092 168 S CA -1.058 57.240 58.200 0.164 0.000 0.980 168 S CB 1.511 64.762 63.200 0.086 0.000 1.048 168 S HN 0.220 nan 8.310 nan 0.000 0.483 169 K N 1.915 122.270 120.400 -0.075 0.000 2.339 169 K HA 0.207 4.589 4.320 0.104 0.000 0.286 169 K C 0.360 176.782 176.600 -0.296 0.000 1.050 169 K CA -0.192 55.828 56.287 -0.444 0.000 0.956 169 K CB 0.530 32.754 32.500 -0.460 0.000 0.990 169 K HN 0.682 nan 8.250 nan 0.000 0.475 170 Q N 0.331 119.929 119.800 -0.337 0.000 2.272 170 Q HA 0.038 4.440 4.340 0.104 0.000 0.192 170 Q C 1.285 177.171 176.000 -0.190 0.000 1.059 170 Q CA -0.054 55.622 55.803 -0.212 0.000 1.084 170 Q CB 0.914 29.535 28.738 -0.195 0.000 1.139 170 Q HN 0.812 nan 8.270 nan 0.000 0.593 171 S N -0.199 115.420 115.700 -0.135 0.000 2.436 171 S HA -0.112 4.421 4.470 0.104 0.000 0.228 171 S C 1.054 175.582 174.600 -0.121 0.000 1.014 171 S CA 1.049 59.182 58.200 -0.112 0.000 0.950 171 S CB -0.263 62.891 63.200 -0.078 0.000 0.784 171 S HN 0.711 nan 8.310 nan 0.000 0.504 172 N N 1.990 120.612 118.700 -0.131 0.000 2.434 172 N HA 0.065 4.867 4.740 0.104 0.000 0.196 172 N C 0.034 175.432 175.510 -0.187 0.000 1.183 172 N CA 0.236 53.205 53.050 -0.134 0.000 0.849 172 N CB -0.954 37.466 38.487 -0.112 0.000 0.992 172 N HN 0.375 nan 8.380 nan 0.000 0.460 173 N N -0.980 117.579 118.700 -0.235 0.000 2.909 173 N HA -0.169 4.633 4.740 0.104 0.000 0.242 173 N C -0.891 174.388 175.510 -0.386 0.000 0.975 173 N CA 0.953 53.817 53.050 -0.311 0.000 0.921 173 N CB -1.024 37.312 38.487 -0.252 0.000 1.112 173 N HN 0.609 nan 8.380 nan 0.000 0.581 174 K N -0.213 119.997 120.400 -0.315 0.000 2.148 174 K HA 0.484 4.866 4.320 0.104 0.000 0.239 174 K C -0.087 176.233 176.600 -0.466 0.000 1.018 174 K CA -0.318 55.840 56.287 -0.214 0.000 0.923 174 K CB 0.579 33.021 32.500 -0.097 0.000 1.117 174 K HN -0.047 nan 8.250 nan 0.000 0.477 175 Y N 0.204 120.240 120.300 -0.441 0.000 2.602 175 Y HA 0.488 5.092 4.550 0.090 0.000 0.330 175 Y C 0.281 175.680 175.900 -0.835 0.000 1.114 175 Y CA -1.063 56.655 58.100 -0.638 0.000 1.182 175 Y CB 1.565 39.574 38.460 -0.753 0.000 1.305 175 Y HN 0.501 nan 8.280 nan 0.000 0.502 176 M N 0.836 120.270 119.600 -0.278 0.000 2.520 176 M HA 0.976 5.518 4.480 0.104 0.000 0.283 176 M C -1.919 174.519 176.300 0.229 0.000 1.237 176 M CA -0.814 54.484 55.300 -0.003 0.000 0.885 176 M CB 2.779 35.388 32.600 0.015 0.000 1.727 176 M HN 0.652 nan 8.290 nan 0.000 0.468 177 A N 1.093 124.108 122.820 0.325 0.000 2.609 177 A HA 0.897 5.279 4.320 0.104 0.000 0.291 177 A C -1.487 176.177 177.584 0.134 0.000 1.096 177 A CA -0.669 51.516 52.037 0.246 0.000 0.684 177 A CB 2.111 21.275 19.000 0.273 0.000 1.282 177 A HN 0.823 nan 8.150 nan 0.000 0.412 178 S N -0.518 115.228 115.700 0.077 0.000 2.548 178 S HA 0.821 5.353 4.470 0.104 0.000 0.286 178 S C -0.785 173.749 174.600 -0.110 0.000 1.098 178 S CA -0.292 57.881 58.200 -0.046 0.000 0.930 178 S CB 1.622 64.781 63.200 -0.069 0.000 1.070 178 S HN 1.209 nan 8.310 nan 0.000 0.480 179 S N 1.773 117.361 115.700 -0.186 0.000 2.536 179 S HA 0.775 5.307 4.470 0.104 0.000 0.287 179 S C -2.096 172.455 174.600 -0.082 0.000 1.101 179 S CA -0.398 57.809 58.200 0.011 0.000 0.950 179 S CB 0.578 63.939 63.200 0.269 0.000 1.056 179 S HN 0.575 nan 8.310 nan 0.000 0.481 180 Y N 2.408 122.874 120.300 0.277 0.000 2.409 180 Y HA 0.651 5.260 4.550 0.098 0.000 0.343 180 Y C -0.461 175.243 175.900 -0.326 0.000 0.973 180 Y CA -0.951 57.176 58.100 0.046 0.000 1.064 180 Y CB 1.691 40.153 38.460 0.003 0.000 1.207 180 Y HN 0.522 nan 8.280 nan 0.000 0.452 181 L N 3.233 124.195 121.223 -0.436 0.000 2.319 181 L HA 0.635 5.037 4.340 0.104 0.000 0.281 181 L C -0.657 176.049 176.870 -0.274 0.000 1.005 181 L CA -0.183 54.246 54.840 -0.684 0.000 0.828 181 L CB 1.321 42.640 42.059 -1.232 0.000 1.227 181 L HN 0.608 nan 8.230 nan 0.000 0.415 182 T N 6.654 121.098 114.554 -0.183 0.000 2.781 182 T HA 0.562 4.974 4.350 0.104 0.000 0.305 182 T C 0.062 174.722 174.700 -0.066 0.000 1.001 182 T CA -0.213 61.824 62.100 -0.105 0.000 0.950 182 T CB 0.237 69.055 68.868 -0.082 0.000 0.955 182 T HN 0.442 nan 8.240 nan 0.000 0.471 183 L N 2.297 123.498 121.223 -0.037 0.000 2.298 183 L HA 0.656 5.058 4.340 0.104 0.000 0.268 183 L C 1.097 177.988 176.870 0.034 0.000 1.010 183 L CA -1.225 53.635 54.840 0.034 0.000 0.812 183 L CB 1.576 43.705 42.059 0.116 0.000 1.331 183 L HN 0.574 nan 8.230 nan 0.000 0.450 184 T N -2.530 112.069 114.554 0.075 0.000 2.899 184 T HA 0.399 4.811 4.350 0.104 0.000 0.284 184 T C 0.878 175.644 174.700 0.109 0.000 1.004 184 T CA -0.148 61.992 62.100 0.065 0.000 1.043 184 T CB 1.644 70.552 68.868 0.066 0.000 1.013 184 T HN 0.636 nan 8.240 nan 0.000 0.518 185 A N 1.091 123.964 122.820 0.088 0.000 2.015 185 A HA 0.143 4.525 4.320 0.104 0.000 0.219 185 A C 2.697 180.401 177.584 0.200 0.000 1.163 185 A CA 1.697 53.821 52.037 0.145 0.000 0.646 185 A CB -1.357 17.697 19.000 0.090 0.000 0.806 185 A HN 1.109 nan 8.150 nan 0.000 0.448 186 R N -0.493 120.090 120.500 0.138 0.000 2.070 186 R HA 0.110 4.512 4.340 0.104 0.000 0.233 186 R C 2.594 178.978 176.300 0.140 0.000 1.137 186 R CA 2.207 58.377 56.100 0.116 0.000 0.945 186 R CB -1.721 28.624 30.300 0.076 0.000 0.845 186 R HN 0.925 nan 8.270 nan 0.000 0.430 187 A N 0.303 123.232 122.820 0.181 0.000 1.892 187 A HA -0.217 4.165 4.320 0.104 0.000 0.218 187 A C 2.315 180.131 177.584 0.387 0.000 1.188 187 A CA 1.745 53.940 52.037 0.264 0.000 0.631 187 A CB -1.003 18.160 19.000 0.270 0.000 0.822 187 A HN 0.872 nan 8.150 nan 0.000 0.447 188 W N 0.759 122.170 121.300 0.186 0.000 2.338 188 W HA -0.221 4.502 4.660 0.105 0.000 0.304 188 W C 2.014 178.659 176.519 0.210 0.000 1.212 188 W CA 2.770 60.236 57.345 0.201 0.000 1.264 188 W CB -0.396 29.084 29.460 0.033 0.000 1.142 188 W HN 0.510 nan 8.180 nan 0.000 0.512 189 E N 0.860 121.084 120.200 0.040 0.000 2.150 189 E HA -0.189 4.223 4.350 0.104 0.000 0.193 189 E C 2.099 178.610 176.600 -0.147 0.000 0.985 189 E CA 2.384 58.706 56.400 -0.130 0.000 0.814 189 E CB -1.227 28.489 29.700 0.027 0.000 0.752 189 E HN 0.473 nan 8.360 nan 0.000 0.466 190 R N 0.255 120.684 120.500 -0.118 0.000 2.313 190 R HA 0.237 4.639 4.340 0.104 0.000 0.199 190 R C 0.515 176.518 176.300 -0.495 0.000 0.958 190 R CA 0.959 56.898 56.100 -0.267 0.000 1.047 190 R CB -0.755 29.376 30.300 -0.280 0.000 0.955 190 R HN 0.722 nan 8.270 nan 0.000 0.481 191 H N -1.961 117.066 119.070 -0.071 0.000 2.670 191 H HA 0.415 5.034 4.556 0.104 0.000 0.361 191 H C 0.825 176.026 175.328 -0.211 0.000 1.169 191 H CA 0.043 56.001 56.048 -0.149 0.000 1.198 191 H CB 2.555 32.188 29.762 -0.215 0.000 1.700 191 H HN 0.178 nan 8.280 nan 0.000 0.542 192 S N -0.418 115.201 115.700 -0.134 0.000 2.549 192 S HA 0.181 4.713 4.470 0.104 0.000 0.225 192 S C 0.492 175.024 174.600 -0.113 0.000 1.039 192 S CA -0.223 57.905 58.200 -0.119 0.000 0.942 192 S CB 0.664 63.810 63.200 -0.090 0.000 0.881 192 S HN 0.333 nan 8.310 nan 0.000 0.503 193 S N 0.355 115.892 115.700 -0.272 0.000 2.532 193 S HA 0.751 5.283 4.470 0.104 0.000 0.299 193 S C -2.041 172.323 174.600 -0.393 0.000 1.105 193 S CA -0.517 57.582 58.200 -0.169 0.000 1.018 193 S CB 0.813 63.956 63.200 -0.096 0.000 1.021 193 S HN 0.369 nan 8.310 nan 0.000 0.483 194 Y N 1.740 122.111 120.300 0.119 0.000 2.373 194 Y HA 0.562 5.174 4.550 0.103 0.000 0.336 194 Y C 0.269 176.276 175.900 0.177 0.000 0.979 194 Y CA -0.612 57.605 58.100 0.195 0.000 1.080 194 Y CB 2.349 40.993 38.460 0.306 0.000 1.190 194 Y HN 0.525 nan 8.280 nan 0.000 0.446 195 S N 1.958 117.831 115.700 0.288 0.000 2.538 195 S HA 0.519 5.051 4.470 0.104 0.000 0.288 195 S C -1.471 173.110 174.600 -0.031 0.000 1.108 195 S CA -0.629 57.642 58.200 0.118 0.000 0.971 195 S CB 1.493 64.714 63.200 0.035 0.000 1.041 195 S HN 0.761 nan 8.310 nan 0.000 0.483 196 c N 4.062 122.512 118.600 -0.250 0.000 2.319 196 c HA 0.650 5.282 4.570 0.104 0.000 0.323 196 c C -0.690 173.141 174.090 -0.433 0.000 1.277 196 c CA -0.289 55.609 56.329 -0.720 0.000 1.517 196 c CB -0.183 41.855 42.510 -0.785 0.000 2.206 196 c HN 0.911 nan 8.230 nan 0.000 0.486 197 Q N 3.878 123.430 119.800 -0.414 0.000 2.331 197 Q HA 0.647 5.049 4.340 0.104 0.000 0.267 197 Q C -1.128 174.723 176.000 -0.248 0.000 1.006 197 Q CA -0.465 55.188 55.803 -0.250 0.000 0.818 197 Q CB 2.341 30.980 28.738 -0.163 0.000 1.276 197 Q HN 0.664 nan 8.270 nan 0.000 0.450 198 V N 2.253 122.044 119.914 -0.205 0.000 2.409 198 V HA 0.384 4.566 4.120 0.104 0.000 0.291 198 V C -0.243 175.768 176.094 -0.138 0.000 1.020 198 V CA -0.630 61.552 62.300 -0.197 0.000 0.848 198 V CB 1.787 33.472 31.823 -0.230 0.000 0.990 198 V HN 0.739 nan 8.190 nan 0.000 0.430 199 T N 4.978 119.459 114.554 -0.121 0.000 2.743 199 T HA 0.383 4.795 4.350 0.104 0.000 0.292 199 T C -0.579 174.091 174.700 -0.049 0.000 0.972 199 T CA -0.086 61.969 62.100 -0.076 0.000 0.967 199 T CB -0.142 68.683 68.868 -0.071 0.000 0.926 199 T HN 0.744 nan 8.240 nan 0.000 0.459 200 H N 3.259 122.244 119.070 -0.141 0.000 2.689 200 H HA 0.157 4.774 4.556 0.103 0.000 0.346 200 H C -0.336 174.946 175.328 -0.077 0.000 1.037 200 H CA -0.534 55.431 56.048 -0.137 0.000 1.234 200 H CB 0.891 30.564 29.762 -0.148 0.000 1.572 200 H HN 0.595 nan 8.280 nan 0.000 0.524 201 E N 3.465 123.391 120.200 -0.458 0.000 2.328 201 E HA -0.225 4.187 4.350 0.104 0.000 0.233 201 E C 0.965 177.464 176.600 -0.167 0.000 1.219 201 E CA 1.161 57.352 56.400 -0.348 0.000 0.717 201 E CB -1.651 27.761 29.700 -0.480 0.000 1.210 201 E HN 1.130 nan 8.360 nan 0.000 0.381 202 G N -2.140 106.591 108.800 -0.115 0.000 2.184 202 G HA2 -0.366 3.656 3.960 0.104 0.000 0.264 202 G HA3 -0.366 3.656 3.960 0.104 0.000 0.264 202 G C 0.215 175.085 174.900 -0.049 0.000 0.975 202 G CA 1.420 46.478 45.100 -0.070 0.000 0.642 202 G HN 1.234 nan 8.290 nan 0.000 0.536 203 H N -0.802 118.243 119.070 -0.041 0.000 2.492 203 H HA 0.853 5.471 4.556 0.104 0.000 0.345 203 H C 0.069 175.385 175.328 -0.020 0.000 1.136 203 H CA 0.322 56.358 56.048 -0.019 0.000 1.202 203 H CB 1.472 31.236 29.762 0.004 0.000 1.524 203 H HN 0.391 nan 8.280 nan 0.000 0.506 204 T N 2.749 117.286 114.554 -0.029 0.000 2.758 204 T HA 0.469 4.881 4.350 0.104 0.000 0.285 204 T C -0.323 174.348 174.700 -0.048 0.000 0.981 204 T CA -0.333 61.740 62.100 -0.046 0.000 0.965 204 T CB 0.744 69.582 68.868 -0.051 0.000 0.927 204 T HN 0.573 nan 8.240 nan 0.000 0.448 205 V N 4.654 124.528 119.914 -0.066 0.000 2.398 205 V HA 0.462 4.644 4.120 0.104 0.000 0.286 205 V C 0.055 176.093 176.094 -0.094 0.000 1.026 205 V CA -0.731 61.529 62.300 -0.068 0.000 0.868 205 V CB 1.360 33.142 31.823 -0.068 0.000 0.982 205 V HN 0.942 nan 8.190 nan 0.000 0.443 206 E N 4.446 124.597 120.200 -0.082 0.000 2.222 206 E HA 0.745 5.157 4.350 0.104 0.000 0.267 206 E C -1.194 175.355 176.600 -0.084 0.000 0.884 206 E CA -1.088 55.254 56.400 -0.096 0.000 0.764 206 E CB 2.203 31.855 29.700 -0.079 0.000 1.169 206 E HN 0.357 nan 8.360 nan 0.000 0.413 207 K N 1.367 121.705 120.400 -0.105 0.000 2.324 207 K HA 0.534 4.916 4.320 0.104 0.000 0.253 207 K C -1.390 175.185 176.600 -0.042 0.000 0.932 207 K CA -0.536 55.703 56.287 -0.079 0.000 0.799 207 K CB 2.185 34.620 32.500 -0.109 0.000 1.154 207 K HN 0.681 nan 8.250 nan 0.000 0.425 208 S N 2.153 117.853 115.700 0.001 0.000 2.618 208 S HA 0.868 5.400 4.470 0.104 0.000 0.277 208 S C -1.574 173.084 174.600 0.097 0.000 1.138 208 S CA -0.942 57.294 58.200 0.061 0.000 0.844 208 S CB 0.905 64.132 63.200 0.045 0.000 1.127 208 S HN 0.426 nan 8.310 nan 0.000 0.474 209 L N -0.728 120.601 121.223 0.176 0.000 2.466 209 L HA 0.951 5.353 4.340 0.104 0.000 0.258 209 L C -0.460 176.552 176.870 0.238 0.000 0.973 209 L CA -0.587 54.372 54.840 0.198 0.000 0.826 209 L CB 1.532 43.726 42.059 0.224 0.000 1.372 209 L HN 0.803 nan 8.230 nan 0.000 0.409 210 S N 0.000 115.801 115.700 0.168 0.000 2.498 210 S HA 0.000 4.532 4.470 0.104 0.000 0.327 210 S CA 0.000 58.274 58.200 0.123 0.000 1.107 210 S CB 0.000 63.234 63.200 0.057 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517