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 1nc4_1_C DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGNNNRPPGV PARFSGSLIG DKAALTIAGT QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTRLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS PAECS 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 0.000 175.920 176.000 -0.133 0.000 1.003 1 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 1 Q CB 0.000 28.650 28.738 -0.146 0.000 1.108 2 A N 1.630 124.312 122.820 -0.231 0.000 2.351 2 A HA 0.582 4.903 4.320 0.001 0.000 0.257 2 A C -0.436 177.051 177.584 -0.162 0.000 1.087 2 A CA -0.107 51.738 52.037 -0.320 0.000 0.798 2 A CB 0.879 19.369 19.000 -0.851 0.000 1.033 2 A HN 0.199 nan 8.150 nan 0.000 0.488 3 V N 2.088 121.955 119.914 -0.079 0.000 2.540 3 V HA 0.395 4.515 4.120 0.001 0.000 0.302 3 V C -0.395 175.741 176.094 0.070 0.000 1.035 3 V CA -0.531 61.779 62.300 0.017 0.000 0.873 3 V CB 1.630 33.469 31.823 0.025 0.000 0.992 3 V HN 0.630 nan 8.190 nan 0.000 0.428 4 V N 3.793 123.779 119.914 0.121 0.000 2.370 4 V HA 0.476 4.597 4.120 0.001 0.000 0.279 4 V C 0.267 176.437 176.094 0.125 0.000 1.029 4 V CA -0.182 62.205 62.300 0.144 0.000 0.870 4 V CB 1.788 33.715 31.823 0.173 0.000 0.984 4 V HN 0.962 nan 8.190 nan 0.000 0.451 5 T N 5.880 120.500 114.554 0.109 0.000 2.779 5 T HA 0.568 4.919 4.350 0.001 0.000 0.280 5 T C -0.446 174.321 174.700 0.111 0.000 0.987 5 T CA -0.510 61.652 62.100 0.104 0.000 0.966 5 T CB 1.371 70.290 68.868 0.086 0.000 0.933 5 T HN 0.699 nan 8.240 nan 0.000 0.442 6 Q N 1.445 121.315 119.800 0.118 0.000 2.416 6 Q HA 0.433 4.774 4.340 0.001 0.000 0.279 6 Q C -0.749 175.319 176.000 0.113 0.000 1.101 6 Q CA -1.127 54.758 55.803 0.137 0.000 0.830 6 Q CB 1.991 30.820 28.738 0.152 0.000 1.402 6 Q HN 0.542 nan 8.270 nan 0.000 0.445 7 E N 0.347 120.616 120.200 0.116 0.000 2.392 7 E HA -0.045 4.306 4.350 0.001 0.000 0.264 7 E C 0.663 177.308 176.600 0.075 0.000 1.024 7 E CA 0.280 56.732 56.400 0.086 0.000 0.903 7 E CB 0.727 30.474 29.700 0.079 0.000 0.963 7 E HN 0.668 nan 8.360 nan 0.000 0.432 8 S N 2.147 117.883 115.700 0.061 0.000 2.356 8 S HA -0.032 4.438 4.470 0.001 0.000 0.223 8 S C 0.761 175.391 174.600 0.050 0.000 1.032 8 S CA 0.517 58.748 58.200 0.053 0.000 1.005 8 S CB 0.030 63.259 63.200 0.048 0.000 0.867 8 S HN 0.611 nan 8.310 nan 0.000 0.449 9 A N -0.163 122.688 122.820 0.051 0.000 2.594 9 A HA 0.725 5.046 4.320 0.001 0.000 0.296 9 A C -1.351 176.262 177.584 0.047 0.000 1.056 9 A CA -0.881 51.189 52.037 0.054 0.000 0.693 9 A CB 0.790 19.820 19.000 0.051 0.000 1.278 9 A HN 0.349 nan 8.150 nan 0.000 0.408 10 L N 0.762 122.013 121.223 0.047 0.000 2.359 10 L HA 0.844 5.185 4.340 0.001 0.000 0.256 10 L C 0.295 177.183 176.870 0.031 0.000 1.026 10 L CA -0.755 54.103 54.840 0.030 0.000 0.828 10 L CB 2.830 44.896 42.059 0.011 0.000 1.406 10 L HN 0.994 nan 8.230 nan 0.000 0.413 11 T N -2.607 111.958 114.554 0.019 0.000 2.930 11 T HA 0.760 5.111 4.350 0.001 0.000 0.290 11 T C -0.584 174.117 174.700 0.003 0.000 1.052 11 T CA -0.715 61.398 62.100 0.023 0.000 1.017 11 T CB 2.328 71.213 68.868 0.028 0.000 1.137 11 T HN 0.651 nan 8.240 nan 0.000 0.511 12 T N -0.120 114.437 114.554 0.004 0.000 2.840 12 T HA 0.604 4.955 4.350 0.001 0.000 0.317 12 T C -1.443 173.253 174.700 -0.007 0.000 1.401 12 T CA -0.567 61.524 62.100 -0.015 0.000 1.028 12 T CB 1.622 70.466 68.868 -0.040 0.000 1.317 12 T HN 0.809 nan 8.240 nan 0.000 0.495 13 S N 3.028 118.718 115.700 -0.017 0.000 2.532 13 S HA 0.680 5.151 4.470 0.001 0.000 0.301 13 S C -2.733 171.852 174.600 -0.026 0.000 1.083 13 S CA -1.155 57.038 58.200 -0.013 0.000 1.025 13 S CB 1.649 64.844 63.200 -0.009 0.000 1.056 13 S HN 0.597 nan 8.310 nan 0.000 0.494 14 P HA 0.169 nan 4.420 nan 0.000 0.262 14 P C 0.944 178.220 177.300 -0.040 0.000 1.182 14 P CA 1.245 64.324 63.100 -0.035 0.000 0.761 14 P CB 0.196 31.877 31.700 -0.030 0.000 0.795 15 G N 1.812 110.581 108.800 -0.052 0.000 2.234 15 G HA2 -0.216 3.744 3.960 0.001 0.000 0.235 15 G HA3 -0.216 3.744 3.960 0.001 0.000 0.235 15 G C 0.208 175.070 174.900 -0.063 0.000 0.997 15 G CA -0.237 44.830 45.100 -0.054 0.000 0.623 15 G HN 0.540 nan 8.290 nan 0.000 0.514 16 E N 0.317 120.479 120.200 -0.063 0.000 2.351 16 E HA 0.547 4.897 4.350 0.001 0.000 0.255 16 E C -0.342 176.202 176.600 -0.093 0.000 1.188 16 E CA 0.094 56.454 56.400 -0.067 0.000 0.940 16 E CB 0.592 30.260 29.700 -0.054 0.000 1.094 16 E HN 0.109 nan 8.360 nan 0.000 0.474 17 T N 1.037 115.536 114.554 -0.092 0.000 2.792 17 T HA 0.399 4.750 4.350 0.001 0.000 0.280 17 T C -0.572 174.060 174.700 -0.114 0.000 0.990 17 T CA -0.721 61.309 62.100 -0.117 0.000 0.960 17 T CB 0.891 69.697 68.868 -0.104 0.000 0.939 17 T HN 0.281 nan 8.240 nan 0.000 0.439 18 V N 1.514 121.340 119.914 -0.148 0.000 2.815 18 V HA 0.860 4.981 4.120 0.001 0.000 0.314 18 V C -0.092 175.898 176.094 -0.173 0.000 1.064 18 V CA -0.839 61.376 62.300 -0.142 0.000 0.952 18 V CB 1.892 33.624 31.823 -0.151 0.000 1.020 18 V HN 0.826 nan 8.190 nan 0.000 0.439 19 T N 4.879 119.349 114.554 -0.140 0.000 2.881 19 T HA 0.677 5.028 4.350 0.001 0.000 0.291 19 T C -0.559 174.067 174.700 -0.123 0.000 0.990 19 T CA -0.352 61.659 62.100 -0.149 0.000 0.976 19 T CB 1.042 69.852 68.868 -0.096 0.000 0.970 19 T HN 0.633 nan 8.240 nan 0.000 0.438 20 L N 3.017 124.133 121.223 -0.178 0.000 2.334 20 L HA 0.790 5.131 4.340 0.001 0.000 0.276 20 L C 0.701 177.609 176.870 0.062 0.000 1.014 20 L CA -1.086 53.715 54.840 -0.066 0.000 0.815 20 L CB 1.696 43.694 42.059 -0.102 0.000 1.268 20 L HN 0.667 nan 8.230 nan 0.000 0.428 21 T N -1.798 112.885 114.554 0.215 0.000 2.950 21 T HA 0.551 4.901 4.350 0.001 0.000 0.288 21 T C -0.682 174.253 174.700 0.393 0.000 1.035 21 T CA -0.749 61.531 62.100 0.301 0.000 1.028 21 T CB 1.955 70.922 68.868 0.166 0.000 1.109 21 T HN 0.694 nan 8.240 nan 0.000 0.514 22 c N 2.459 121.257 118.600 0.330 0.000 2.442 22 c HA 0.713 5.284 4.570 0.001 0.000 0.335 22 c C -0.191 173.974 174.090 0.126 0.000 1.134 22 c CA -0.640 55.794 56.329 0.176 0.000 1.344 22 c CB -0.185 42.342 42.510 0.028 0.000 1.956 22 c HN 1.101 nan 8.230 nan 0.000 0.438 23 R N 3.633 124.197 120.500 0.108 0.000 2.532 23 R HA 0.655 4.996 4.340 0.001 0.000 0.295 23 R C -0.283 176.077 176.300 0.101 0.000 0.968 23 R CA -0.060 56.096 56.100 0.095 0.000 0.916 23 R CB 1.702 32.054 30.300 0.087 0.000 1.124 23 R HN 0.738 nan 8.270 nan 0.000 0.463 24 S N 0.494 116.257 115.700 0.105 0.000 2.578 24 S HA 0.120 4.590 4.470 0.001 0.000 0.283 24 S C 0.988 175.653 174.600 0.109 0.000 1.195 24 S CA -0.468 57.824 58.200 0.154 0.000 1.050 24 S CB 1.415 64.722 63.200 0.179 0.000 1.012 24 S HN 0.724 nan 8.310 nan 0.000 0.511 25 S N 1.985 117.740 115.700 0.090 0.000 2.496 25 S HA -0.057 4.414 4.470 0.001 0.000 0.224 25 S C 1.633 176.248 174.600 0.026 0.000 0.996 25 S CA 0.918 59.140 58.200 0.036 0.000 0.927 25 S CB -0.780 62.419 63.200 -0.002 0.000 0.774 25 S HN 0.888 nan 8.310 nan 0.000 0.524 26 T N -2.191 112.396 114.554 0.054 0.000 3.067 26 T HA 0.535 4.885 4.350 0.001 0.000 0.261 26 T C 1.192 175.921 174.700 0.049 0.000 1.110 26 T CA 0.640 62.768 62.100 0.048 0.000 1.113 26 T CB -0.190 68.735 68.868 0.095 0.000 0.917 26 T HN 0.968 nan 8.240 nan 0.000 0.499 27 G N 0.976 109.811 108.800 0.057 0.000 2.292 27 G HA2 0.391 4.352 3.960 0.001 0.000 0.194 27 G HA3 0.391 4.352 3.960 0.001 0.000 0.194 27 G C -0.690 174.236 174.900 0.043 0.000 1.329 27 G CA -0.362 44.762 45.100 0.040 0.000 1.100 27 G HN 0.796 nan 8.290 nan 0.000 0.470 28 A N -0.471 122.365 122.820 0.027 0.000 2.462 28 A HA 0.562 4.883 4.320 0.001 0.000 0.243 28 A C 0.577 178.166 177.584 0.009 0.000 1.076 28 A CA 0.343 52.392 52.037 0.020 0.000 0.773 28 A CB 0.447 19.453 19.000 0.010 0.000 1.010 28 A HN 1.638 nan 8.150 nan 0.000 0.493 29 V N 3.587 123.505 119.914 0.007 0.000 2.455 29 V HA 0.344 4.464 4.120 0.001 0.000 0.273 29 V C 1.025 177.094 176.094 -0.043 0.000 1.045 29 V CA 0.350 62.636 62.300 -0.022 0.000 0.976 29 V CB 0.349 32.173 31.823 0.002 0.000 0.993 29 V HN 1.111 nan 8.190 nan 0.000 0.475 30 T N 0.722 115.223 114.554 -0.088 0.000 2.910 30 T HA 0.262 4.613 4.350 0.001 0.000 0.279 30 T C 1.418 176.015 174.700 -0.171 0.000 0.989 30 T CA 0.144 62.180 62.100 -0.107 0.000 0.968 30 T CB 1.353 70.156 68.868 -0.109 0.000 1.135 30 T HN 0.711 nan 8.240 nan 0.000 0.562 31 T N -1.461 112.977 114.554 -0.194 0.000 2.962 31 T HA -0.112 4.239 4.350 0.001 0.000 0.270 31 T C 2.029 176.329 174.700 -0.665 0.000 1.088 31 T CA 1.220 63.141 62.100 -0.298 0.000 1.127 31 T CB -0.936 67.810 68.868 -0.203 0.000 0.883 31 T HN 0.766 nan 8.240 nan 0.000 0.493 32 S N 1.132 116.521 115.700 -0.519 0.000 2.561 32 S HA 0.064 4.535 4.470 0.001 0.000 0.225 32 S C 1.484 175.835 174.600 -0.416 0.000 0.977 32 S CA 0.401 58.261 58.200 -0.567 0.000 0.926 32 S CB -0.788 62.294 63.200 -0.198 0.000 0.769 32 S HN 0.663 nan 8.310 nan 0.000 0.533 33 N N 0.085 118.553 118.700 -0.386 0.000 2.353 33 N HA 0.201 4.942 4.740 0.001 0.000 0.185 33 N C -0.876 174.572 175.510 -0.104 0.000 1.098 33 N CA -0.152 52.727 53.050 -0.284 0.000 0.872 33 N CB -0.306 37.992 38.487 -0.315 0.000 0.970 33 N HN 0.366 nan 8.380 nan 0.000 0.467 34 Y N 0.142 120.421 120.300 -0.034 0.000 2.967 34 Y HA -0.307 4.244 4.550 0.001 0.000 0.208 34 Y C 0.481 176.480 175.900 0.166 0.000 1.214 34 Y CA -0.306 57.825 58.100 0.052 0.000 0.915 34 Y CB -2.101 36.374 38.460 0.026 0.000 1.218 34 Y HN 0.053 nan 8.280 nan 0.000 0.472 35 A N 1.685 124.611 122.820 0.178 0.000 2.561 35 A HA 0.105 4.426 4.320 0.001 0.000 0.251 35 A C 0.518 178.187 177.584 0.142 0.000 1.062 35 A CA 0.110 52.222 52.037 0.125 0.000 0.761 35 A CB 0.029 19.085 19.000 0.093 0.000 0.986 35 A HN 0.655 nan 8.150 nan 0.000 0.510 36 N N 1.231 119.940 118.700 0.015 0.000 2.370 36 N HA 0.513 5.254 4.740 0.001 0.000 0.303 36 N C -1.547 173.881 175.510 -0.136 0.000 1.103 36 N CA -0.176 52.871 53.050 -0.004 0.000 0.848 36 N CB 1.454 39.848 38.487 -0.155 0.000 1.235 36 N HN 0.721 nan 8.380 nan 0.000 0.496 37 W N 1.012 122.385 121.300 0.120 0.000 2.739 37 W HA 0.514 5.174 4.660 0.001 0.000 0.331 37 W C -0.699 175.932 176.519 0.185 0.000 1.049 37 W CA -0.543 56.916 57.345 0.190 0.000 1.234 37 W CB 1.414 30.991 29.460 0.195 0.000 1.404 37 W HN -0.015 nan 8.180 nan 0.000 0.477 38 V N 2.773 122.979 119.914 0.487 0.000 2.735 38 V HA 0.407 4.528 4.120 0.001 0.000 0.310 38 V C -0.495 175.827 176.094 0.380 0.000 1.061 38 V CA -1.213 61.314 62.300 0.379 0.000 0.913 38 V CB 1.761 33.811 31.823 0.379 0.000 1.005 38 V HN 0.511 nan 8.190 nan 0.000 0.428 39 Q N 2.753 122.656 119.800 0.172 0.000 2.293 39 Q HA 0.435 4.776 4.340 0.001 0.000 0.261 39 Q C -0.693 175.242 176.000 -0.109 0.000 0.960 39 Q CA -0.432 55.303 55.803 -0.114 0.000 0.882 39 Q CB 1.706 30.301 28.738 -0.237 0.000 1.275 39 Q HN 0.848 nan 8.270 nan 0.000 0.445 40 E N 4.447 124.518 120.200 -0.215 0.000 2.113 40 E HA 0.261 4.612 4.350 0.001 0.000 0.273 40 E C -1.212 175.157 176.600 -0.385 0.000 0.924 40 E CA -0.273 55.858 56.400 -0.449 0.000 0.764 40 E CB 1.006 30.492 29.700 -0.356 0.000 1.104 40 E HN 0.433 nan 8.360 nan 0.000 0.406 41 K N 3.990 124.165 120.400 -0.375 0.000 2.211 41 K HA 0.457 4.778 4.320 0.001 0.000 0.237 41 K C -2.513 173.919 176.600 -0.279 0.000 1.002 41 K CA -2.327 53.801 56.287 -0.265 0.000 0.885 41 K CB 1.393 33.778 32.500 -0.190 0.000 1.136 41 K HN 0.344 nan 8.250 nan 0.000 0.448 42 P HA -0.103 nan 4.420 nan 0.000 0.266 42 P C -1.223 175.944 177.300 -0.221 0.000 1.193 42 P CA 0.815 63.774 63.100 -0.236 0.000 0.770 42 P CB 0.279 31.854 31.700 -0.208 0.000 0.836 43 D N 1.400 121.642 120.400 -0.265 0.000 2.775 43 D HA -0.173 4.468 4.640 0.001 0.000 0.235 43 D C -0.294 175.937 176.300 -0.116 0.000 1.120 43 D CA 0.696 54.577 54.000 -0.198 0.000 0.708 43 D CB -2.052 38.697 40.800 -0.086 0.000 1.084 43 D HN 0.752 nan 8.370 nan 0.000 0.434 44 H N -2.848 116.156 119.070 -0.109 0.000 2.741 44 H HA -0.215 4.341 4.556 0.001 0.000 0.305 44 H C 0.443 175.692 175.328 -0.132 0.000 1.169 44 H CA 0.701 56.680 56.048 -0.114 0.000 1.144 44 H CB -1.058 28.754 29.762 0.083 0.000 1.397 44 H HN 0.284 nan 8.280 nan 0.000 0.409 45 L N 0.834 121.941 121.223 -0.193 0.000 2.260 45 L HA 0.426 4.766 4.340 0.001 0.000 0.289 45 L C -0.691 176.013 176.870 -0.277 0.000 1.057 45 L CA -0.068 54.704 54.840 -0.114 0.000 0.811 45 L CB 0.044 42.045 42.059 -0.097 0.000 1.184 45 L HN 0.118 nan 8.230 nan 0.000 0.429 46 F N 3.025 122.962 119.950 -0.022 0.000 2.444 46 F HA 0.588 5.116 4.527 0.001 0.000 0.342 46 F C 0.370 176.151 175.800 -0.032 0.000 1.121 46 F CA -0.435 57.547 58.000 -0.029 0.000 0.997 46 F CB 2.043 41.013 39.000 -0.050 0.000 1.130 46 F HN 0.358 nan 8.300 nan 0.000 0.454 47 T N 2.137 116.763 114.554 0.119 0.000 2.847 47 T HA 0.479 4.830 4.350 0.001 0.000 0.291 47 T C 0.207 174.939 174.700 0.053 0.000 0.998 47 T CA -0.906 61.222 62.100 0.047 0.000 0.967 47 T CB 1.377 70.229 68.868 -0.027 0.000 0.954 47 T HN 0.835 nan 8.240 nan 0.000 0.441 48 G N 1.743 110.574 108.800 0.051 0.000 2.398 48 G HA2 0.459 4.420 3.960 0.001 0.000 0.246 48 G HA3 0.459 4.420 3.960 0.001 0.000 0.246 48 G C 0.504 175.417 174.900 0.021 0.000 1.289 48 G CA -0.384 44.753 45.100 0.061 0.000 0.869 48 G HN 0.761 nan 8.290 nan 0.000 0.543 49 L N 1.906 123.164 121.223 0.059 0.000 2.547 49 L HA 0.396 4.737 4.340 0.001 0.000 0.218 49 L C 0.222 177.131 176.870 0.065 0.000 1.048 49 L CA 0.166 54.991 54.840 -0.025 0.000 0.859 49 L CB 0.066 42.063 42.059 -0.104 0.000 1.128 49 L HN 0.300 nan 8.230 nan 0.000 0.483 50 I N -0.111 120.565 120.570 0.177 0.000 2.647 50 I HA 0.487 4.657 4.170 0.001 0.000 0.295 50 I C 0.110 176.339 176.117 0.186 0.000 1.078 50 I CA -0.290 61.135 61.300 0.208 0.000 1.048 50 I CB 1.610 39.809 38.000 0.332 0.000 1.239 50 I HN -0.052 nan 8.210 nan 0.000 0.421 51 G N 2.031 110.916 108.800 0.142 0.000 2.552 51 G HA2 0.475 4.436 3.960 0.001 0.000 0.318 51 G HA3 0.475 4.436 3.960 0.001 0.000 0.318 51 G C 0.855 175.850 174.900 0.158 0.000 1.240 51 G CA -0.163 45.001 45.100 0.107 0.000 1.002 51 G HN 0.765 nan 8.290 nan 0.000 0.493 52 G N -1.001 107.897 108.800 0.162 0.000 2.527 52 G HA2 -0.148 3.813 3.960 0.001 0.000 0.219 52 G HA3 -0.148 3.813 3.960 0.001 0.000 0.219 52 G C 0.795 175.884 174.900 0.313 0.000 1.117 52 G CA 0.693 45.968 45.100 0.292 0.000 0.759 52 G HN 0.506 nan 8.290 nan 0.000 0.556 53 N N 0.368 119.188 118.700 0.200 0.000 2.433 53 N HA 0.146 4.887 4.740 0.001 0.000 0.270 53 N C 0.085 175.668 175.510 0.122 0.000 1.354 53 N CA -0.457 52.690 53.050 0.161 0.000 0.889 53 N CB 0.444 39.010 38.487 0.132 0.000 1.285 53 N HN -0.022 nan 8.380 nan 0.000 0.503 54 N N 0.943 119.729 118.700 0.142 0.000 2.714 54 N HA -0.173 4.568 4.740 0.001 0.000 0.250 54 N C -1.186 174.388 175.510 0.106 0.000 1.117 54 N CA 0.789 53.919 53.050 0.134 0.000 0.719 54 N CB -1.529 37.024 38.487 0.111 0.000 1.081 54 N HN 0.593 nan 8.380 nan 0.000 0.557 55 N N 0.348 119.108 118.700 0.099 0.000 2.498 55 N HA 0.273 5.013 4.740 0.001 0.000 0.287 55 N C -0.084 175.469 175.510 0.073 0.000 1.097 55 N CA -0.153 52.941 53.050 0.074 0.000 0.973 55 N CB 1.390 39.911 38.487 0.058 0.000 1.153 55 N HN 0.105 nan 8.380 nan 0.000 0.472 56 R N 0.888 121.425 120.500 0.061 0.000 2.428 56 R HA 0.447 4.788 4.340 0.001 0.000 0.294 56 R C -2.068 174.253 176.300 0.034 0.000 1.000 56 R CA -1.389 54.744 56.100 0.055 0.000 0.960 56 R CB 0.842 31.180 30.300 0.064 0.000 1.076 56 R HN 0.472 nan 8.270 nan 0.000 0.475 57 P HA 0.109 nan 4.420 nan 0.000 0.274 57 P C -1.838 175.469 177.300 0.012 0.000 1.237 57 P CA -1.141 61.965 63.100 0.009 0.000 0.793 57 P CB 0.471 32.169 31.700 -0.003 0.000 0.977 58 P HA -0.187 nan 4.420 nan 0.000 0.216 58 P C 1.241 178.550 177.300 0.014 0.000 1.157 58 P CA 1.969 65.076 63.100 0.012 0.000 0.880 58 P CB -0.397 31.307 31.700 0.007 0.000 0.791 59 G N -0.414 108.390 108.800 0.007 0.000 2.920 59 G HA2 0.098 4.059 3.960 0.001 0.000 0.208 59 G HA3 0.098 4.059 3.960 0.001 0.000 0.208 59 G C 0.455 175.363 174.900 0.013 0.000 1.159 59 G CA -0.065 45.040 45.100 0.009 0.000 0.784 59 G HN 0.202 nan 8.290 nan 0.000 0.535 60 V N 2.204 122.124 119.914 0.009 0.000 2.408 60 V HA 0.219 4.340 4.120 0.001 0.000 0.267 60 V C -1.783 174.377 176.094 0.110 0.000 1.047 60 V CA -1.619 60.687 62.300 0.009 0.000 0.937 60 V CB 1.410 33.194 31.823 -0.064 0.000 0.999 60 V HN 0.043 nan 8.190 nan 0.000 0.472 61 P HA 0.071 nan 4.420 nan 0.000 0.268 61 P C 0.617 178.059 177.300 0.235 0.000 1.208 61 P CA -0.024 63.210 63.100 0.223 0.000 0.777 61 P CB 0.660 32.521 31.700 0.268 0.000 0.875 62 A N 3.075 125.965 122.820 0.116 0.000 2.216 62 A HA -0.167 4.153 4.320 0.001 0.000 0.214 62 A C 1.864 179.465 177.584 0.029 0.000 1.160 62 A CA 0.972 53.053 52.037 0.074 0.000 0.725 62 A CB -0.711 18.311 19.000 0.035 0.000 0.784 62 A HN 0.490 nan 8.150 nan 0.000 0.472 63 R N -1.209 119.279 120.500 -0.021 0.000 2.120 63 R HA -0.052 4.288 4.340 0.001 0.000 0.234 63 R C -0.467 175.651 176.300 -0.304 0.000 1.123 63 R CA 0.603 56.568 56.100 -0.225 0.000 0.975 63 R CB -0.269 29.768 30.300 -0.439 0.000 0.866 63 R HN 0.528 nan 8.270 nan 0.000 0.446 64 F N 1.190 121.114 119.950 -0.044 0.000 2.411 64 F HA 0.177 4.705 4.527 0.001 0.000 0.355 64 F C 0.496 176.259 175.800 -0.060 0.000 1.117 64 F CA -0.488 57.473 58.000 -0.066 0.000 1.139 64 F CB 1.357 40.342 39.000 -0.025 0.000 1.120 64 F HN -0.109 nan 8.300 nan 0.000 0.493 65 S N 1.401 117.135 115.700 0.056 0.000 2.541 65 S HA 0.875 5.346 4.470 0.001 0.000 0.271 65 S C -0.626 173.955 174.600 -0.033 0.000 1.133 65 S CA -0.916 57.298 58.200 0.024 0.000 0.876 65 S CB 1.611 64.812 63.200 0.000 0.000 1.105 65 S HN 0.875 nan 8.310 nan 0.000 0.470 66 G N 0.528 109.338 108.800 0.017 0.000 2.432 66 G HA2 0.764 4.724 3.960 0.001 0.000 0.331 66 G HA3 0.764 4.724 3.960 0.001 0.000 0.331 66 G C -0.507 174.431 174.900 0.064 0.000 1.170 66 G CA -0.398 44.723 45.100 0.035 0.000 0.943 66 G HN 1.698 nan 8.290 nan 0.000 0.483 67 S N -0.412 115.338 115.700 0.083 0.000 2.636 67 S HA 0.598 5.069 4.470 0.001 0.000 0.268 67 S C -1.879 172.779 174.600 0.097 0.000 1.159 67 S CA -0.783 57.461 58.200 0.072 0.000 0.815 67 S CB 1.523 64.742 63.200 0.032 0.000 1.130 67 S HN 0.502 nan 8.310 nan 0.000 0.471 68 L N 1.494 122.758 121.223 0.068 0.000 2.277 68 L HA 0.590 4.931 4.340 0.001 0.000 0.284 68 L C -0.909 175.988 176.870 0.046 0.000 1.028 68 L CA -0.358 54.519 54.840 0.063 0.000 0.835 68 L CB 0.615 42.698 42.059 0.039 0.000 1.215 68 L HN 0.676 nan 8.230 nan 0.000 0.425 69 I N 3.832 124.434 120.570 0.053 0.000 2.330 69 I HA 0.524 4.695 4.170 0.001 0.000 0.289 69 I C 1.174 177.315 176.117 0.039 0.000 1.001 69 I CA -0.161 61.162 61.300 0.038 0.000 1.193 69 I CB 1.012 39.032 38.000 0.033 0.000 1.345 69 I HN 0.766 nan 8.210 nan 0.000 0.461 70 G N 6.055 114.872 108.800 0.028 0.000 2.565 70 G HA2 -0.303 3.658 3.960 0.001 0.000 0.295 70 G HA3 -0.303 3.658 3.960 0.001 0.000 0.295 70 G C 0.379 175.295 174.900 0.028 0.000 1.165 70 G CA 0.423 45.538 45.100 0.026 0.000 0.977 70 G HN 0.587 nan 8.290 nan 0.000 0.546 71 D N 1.953 122.373 120.400 0.033 0.000 2.395 71 D HA 0.284 4.925 4.640 0.001 0.000 0.213 71 D C 0.947 177.274 176.300 0.045 0.000 1.110 71 D CA 0.558 54.577 54.000 0.033 0.000 0.835 71 D CB 0.409 41.227 40.800 0.031 0.000 0.965 71 D HN 0.502 nan 8.370 nan 0.000 0.505 72 K N 0.034 120.470 120.400 0.060 0.000 2.350 72 K HA 0.777 5.097 4.320 0.001 0.000 0.241 72 K C -0.572 176.096 176.600 0.114 0.000 0.994 72 K CA -0.969 55.370 56.287 0.087 0.000 0.839 72 K CB 2.424 34.985 32.500 0.102 0.000 1.244 72 K HN -0.154 nan 8.250 nan 0.000 0.443 73 A N 0.726 123.643 122.820 0.163 0.000 2.304 73 A HA 0.770 5.090 4.320 0.001 0.000 0.301 73 A C -0.929 176.888 177.584 0.388 0.000 1.132 73 A CA -0.431 51.755 52.037 0.247 0.000 0.819 73 A CB 0.879 20.021 19.000 0.238 0.000 1.094 73 A HN 0.691 nan 8.150 nan 0.000 0.492 74 A N 1.014 124.052 122.820 0.363 0.000 2.486 74 A HA 0.647 4.968 4.320 0.001 0.000 0.300 74 A C -1.399 176.097 177.584 -0.147 0.000 1.048 74 A CA -0.425 51.728 52.037 0.194 0.000 0.696 74 A CB 1.268 20.306 19.000 0.063 0.000 1.278 74 A HN 1.517 nan 8.150 nan 0.000 0.405 75 L N 1.667 122.482 121.223 -0.680 0.000 2.305 75 L HA 0.709 5.049 4.340 0.001 0.000 0.284 75 L C -0.397 176.163 176.870 -0.516 0.000 1.013 75 L CA 0.367 54.631 54.840 -0.961 0.000 0.819 75 L CB 1.729 42.698 42.059 -1.816 0.000 1.227 75 L HN 0.625 nan 8.230 nan 0.000 0.417 76 T N 6.726 121.083 114.554 -0.327 0.000 2.758 76 T HA 0.565 4.915 4.350 0.001 0.000 0.285 76 T C -0.037 174.505 174.700 -0.265 0.000 0.981 76 T CA -0.044 61.909 62.100 -0.245 0.000 0.965 76 T CB 0.561 69.334 68.868 -0.159 0.000 0.927 76 T HN 0.415 nan 8.240 nan 0.000 0.448 77 I N 3.130 123.507 120.570 -0.322 0.000 2.371 77 I HA 0.494 4.665 4.170 0.001 0.000 0.282 77 I C 0.588 176.494 176.117 -0.351 0.000 1.031 77 I CA -0.904 60.121 61.300 -0.457 0.000 1.180 77 I CB 0.874 38.561 38.000 -0.521 0.000 1.336 77 I HN 0.612 nan 8.210 nan 0.000 0.467 78 A N 4.177 126.806 122.820 -0.319 0.000 2.340 78 A HA 0.629 4.949 4.320 0.001 0.000 0.268 78 A C 1.126 178.576 177.584 -0.223 0.000 1.100 78 A CA 0.178 52.084 52.037 -0.218 0.000 0.803 78 A CB 0.392 19.296 19.000 -0.161 0.000 1.043 78 A HN 1.098 nan 8.150 nan 0.000 0.488 79 G N 2.146 110.852 108.800 -0.156 0.000 2.371 79 G HA2 -0.108 3.853 3.960 0.001 0.000 0.299 79 G HA3 -0.108 3.853 3.960 0.001 0.000 0.299 79 G C 0.418 175.231 174.900 -0.146 0.000 1.014 79 G CA 0.679 45.702 45.100 -0.130 0.000 1.097 79 G HN 2.097 nan 8.290 nan 0.000 0.512 80 T N -2.344 112.120 114.554 -0.151 0.000 2.946 80 T HA 0.399 4.749 4.350 0.001 0.000 0.312 80 T C 0.191 174.841 174.700 -0.084 0.000 1.066 80 T CA 0.510 62.526 62.100 -0.139 0.000 1.138 80 T CB 1.749 70.547 68.868 -0.116 0.000 1.014 80 T HN 0.602 nan 8.240 nan 0.000 0.544 81 Q N 0.096 119.860 119.800 -0.060 0.000 2.416 81 Q HA 0.469 4.810 4.340 0.001 0.000 0.279 81 Q C 1.356 177.352 176.000 -0.008 0.000 1.101 81 Q CA -0.513 55.273 55.803 -0.029 0.000 0.830 81 Q CB 1.869 30.599 28.738 -0.014 0.000 1.402 81 Q HN 0.844 nan 8.270 nan 0.000 0.445 82 T N -0.037 114.507 114.554 -0.017 0.000 2.803 82 T HA -0.139 4.211 4.350 0.001 0.000 0.269 82 T C 0.905 175.601 174.700 -0.006 0.000 1.052 82 T CA 1.933 64.019 62.100 -0.025 0.000 1.136 82 T CB 0.049 68.884 68.868 -0.056 0.000 0.864 82 T HN 0.633 nan 8.240 nan 0.000 0.467 83 E N 0.466 120.672 120.200 0.011 0.000 2.511 83 E HA -0.038 4.313 4.350 0.001 0.000 0.196 83 E C 0.817 177.471 176.600 0.089 0.000 1.066 83 E CA 0.424 56.841 56.400 0.029 0.000 0.871 83 E CB -0.150 29.566 29.700 0.026 0.000 0.863 83 E HN 0.555 nan 8.360 nan 0.000 0.520 84 D N 1.530 122.003 120.400 0.123 0.000 2.349 84 D HA -0.045 4.596 4.640 0.001 0.000 0.215 84 D C 0.226 176.680 176.300 0.257 0.000 1.016 84 D CA 0.202 54.349 54.000 0.245 0.000 0.870 84 D CB 0.030 40.944 40.800 0.191 0.000 0.917 84 D HN 0.356 nan 8.370 nan 0.000 0.524 85 E N 0.842 121.124 120.200 0.137 0.000 2.383 85 E HA 0.279 4.630 4.350 0.001 0.000 0.257 85 E C -0.488 176.153 176.600 0.069 0.000 1.079 85 E CA -0.270 56.200 56.400 0.117 0.000 0.934 85 E CB 0.206 29.946 29.700 0.067 0.000 0.978 85 E HN 0.130 nan 8.360 nan 0.000 0.462 86 A N 4.298 127.168 122.820 0.084 0.000 2.457 86 A HA 0.469 4.790 4.320 0.001 0.000 0.305 86 A C -1.443 176.072 177.584 -0.114 0.000 1.110 86 A CA -0.834 51.143 52.037 -0.100 0.000 0.616 86 A CB 0.713 19.540 19.000 -0.288 0.000 1.371 86 A HN 0.512 nan 8.150 nan 0.000 0.525 87 I N 0.359 120.771 120.570 -0.264 0.000 2.412 87 I HA 0.477 4.648 4.170 0.001 0.000 0.296 87 I C -1.487 174.394 176.117 -0.394 0.000 0.987 87 I CA -0.402 60.770 61.300 -0.214 0.000 1.180 87 I CB 1.481 39.379 38.000 -0.170 0.000 1.340 87 I HN 0.563 nan 8.210 nan 0.000 0.455 88 Y N 5.409 125.661 120.300 -0.080 0.000 2.328 88 Y HA 0.484 5.034 4.550 0.001 0.000 0.333 88 Y C -0.576 175.355 175.900 0.052 0.000 0.958 88 Y CA -0.540 57.633 58.100 0.122 0.000 1.167 88 Y CB 1.239 39.847 38.460 0.247 0.000 1.151 88 Y HN 0.300 nan 8.280 nan 0.000 0.470 89 F N 2.885 123.089 119.950 0.424 0.000 2.443 89 F HA 0.586 5.114 4.527 0.002 0.000 0.335 89 F C 0.341 176.239 175.800 0.164 0.000 1.104 89 F CA -0.972 57.217 58.000 0.315 0.000 1.013 89 F CB 1.078 40.258 39.000 0.301 0.000 1.136 89 F HN 0.543 nan 8.300 nan 0.000 0.470 90 c N 1.308 119.917 118.600 0.015 0.000 2.486 90 c HA 1.007 5.577 4.570 0.001 0.000 0.348 90 c C -0.369 173.617 174.090 -0.173 0.000 1.203 90 c CA -0.801 55.174 56.329 -0.590 0.000 1.911 90 c CB 0.804 42.509 42.510 -1.342 0.000 2.340 90 c HN 1.082 nan 8.230 nan 0.000 0.511 91 A N 1.985 124.627 122.820 -0.297 0.000 2.459 91 A HA 0.763 5.084 4.320 0.001 0.000 0.296 91 A C -1.134 176.476 177.584 0.043 0.000 1.039 91 A CA -0.463 51.414 52.037 -0.267 0.000 0.698 91 A CB 0.714 19.235 19.000 -0.798 0.000 1.261 91 A HN 0.996 nan 8.150 nan 0.000 0.405 92 L N 2.089 123.369 121.223 0.094 0.000 2.334 92 L HA 0.541 4.882 4.340 0.001 0.000 0.273 92 L C -0.326 176.408 176.870 -0.228 0.000 1.013 92 L CA -0.636 54.177 54.840 -0.045 0.000 0.816 92 L CB 1.873 43.764 42.059 -0.280 0.000 1.278 92 L HN 0.853 nan 8.230 nan 0.000 0.431 93 W N 2.877 123.671 121.300 -0.843 0.000 2.390 93 W HA 0.335 4.995 4.660 0.001 0.000 0.312 93 W C -1.645 174.314 176.519 -0.933 0.000 1.123 93 W CA -0.488 56.141 57.345 -1.194 0.000 1.202 93 W CB 1.098 29.747 29.460 -1.352 0.000 1.251 93 W HN 0.444 nan 8.180 nan 0.000 0.511 94 Y N 5.607 125.192 120.300 -1.192 0.000 2.747 94 Y HA 0.087 4.638 4.550 0.001 0.000 0.362 94 Y C 1.204 176.447 175.900 -1.094 0.000 1.026 94 Y CA 0.021 57.541 58.100 -0.967 0.000 1.135 94 Y CB 0.525 38.501 38.460 -0.807 0.000 1.175 94 Y HN 0.642 nan 8.280 nan 0.000 0.643 95 S N -0.020 115.030 115.700 -1.082 0.000 1.794 95 S HA -0.400 4.071 4.470 0.001 0.000 0.226 95 S C 0.969 175.116 174.600 -0.756 0.000 0.924 95 S CA 2.490 60.300 58.200 -0.650 0.000 1.546 95 S CB -1.050 62.002 63.200 -0.246 0.000 2.033 95 S HN 0.944 nan 8.310 nan 0.000 0.543 96 N N 0.870 119.010 118.700 -0.933 0.000 2.081 96 N HA 0.171 4.911 4.740 0.001 0.000 0.230 96 N C -0.280 174.961 175.510 -0.450 0.000 1.351 96 N CA -0.032 52.694 53.050 -0.539 0.000 0.840 96 N CB 0.673 39.091 38.487 -0.115 0.000 1.189 96 N HN 0.791 nan 8.380 nan 0.000 0.503 97 H N -1.961 116.507 119.070 -1.003 0.000 3.068 97 H HA 0.244 4.800 4.556 0.001 0.000 0.342 97 H C -2.067 173.081 175.328 -0.300 0.000 1.284 97 H CA -0.889 54.945 56.048 -0.358 0.000 1.181 97 H CB 0.185 29.867 29.762 -0.134 0.000 1.898 97 H HN 0.046 nan 8.280 nan 0.000 0.540 98 W N 1.192 122.556 121.300 0.106 0.000 2.512 98 W HA 0.576 5.237 4.660 0.001 0.000 0.335 98 W C -0.520 176.021 176.519 0.036 0.000 1.088 98 W CA -0.683 56.696 57.345 0.057 0.000 1.236 98 W CB 2.016 31.486 29.460 0.016 0.000 1.307 98 W HN 0.365 nan 8.180 nan 0.000 0.567 99 V N 3.908 123.981 119.914 0.265 0.000 2.525 99 V HA 0.335 4.456 4.120 0.001 0.000 0.299 99 V C -0.539 175.640 176.094 0.142 0.000 1.034 99 V CA -1.193 61.254 62.300 0.245 0.000 0.863 99 V CB 0.671 32.663 31.823 0.282 0.000 0.999 99 V HN 0.307 nan 8.190 nan 0.000 0.423 100 F N 2.252 122.314 119.950 0.186 0.000 2.382 100 F HA 0.634 5.162 4.527 0.001 0.000 0.331 100 F C 1.343 177.245 175.800 0.170 0.000 1.121 100 F CA 0.538 58.624 58.000 0.145 0.000 1.183 100 F CB 1.036 40.075 39.000 0.065 0.000 1.207 100 F HN 0.591 nan 8.300 nan 0.000 0.555 101 G N 0.343 109.391 108.800 0.412 0.000 2.580 101 G HA2 0.380 4.340 3.960 0.001 0.000 0.278 101 G HA3 0.380 4.340 3.960 0.001 0.000 0.278 101 G C 0.938 176.079 174.900 0.402 0.000 1.212 101 G CA -0.319 44.965 45.100 0.307 0.000 0.939 101 G HN 0.899 nan 8.290 nan 0.000 0.513 102 G N -1.503 107.459 108.800 0.270 0.000 2.650 102 G HA2 0.467 4.428 3.960 0.001 0.000 0.214 102 G HA3 0.467 4.428 3.960 0.001 0.000 0.214 102 G C 0.987 175.989 174.900 0.170 0.000 1.136 102 G CA 0.967 46.224 45.100 0.261 0.000 0.789 102 G HN 1.964 nan 8.290 nan 0.000 0.536 103 G N -1.691 107.108 108.800 -0.002 0.000 2.692 103 G HA2 0.130 4.090 3.960 0.001 0.000 0.686 103 G HA3 0.130 4.090 3.960 0.001 0.000 0.686 103 G C -0.564 174.234 174.900 -0.170 0.000 1.243 103 G CA -0.372 44.441 45.100 -0.480 0.000 0.782 103 G HN 0.638 nan 8.290 nan 0.000 0.625 104 T N 1.357 115.849 114.554 -0.103 0.000 2.840 104 T HA 0.556 4.907 4.350 0.001 0.000 0.287 104 T C 0.417 175.163 174.700 0.077 0.000 0.991 104 T CA -0.631 61.500 62.100 0.052 0.000 0.964 104 T CB 1.515 70.478 68.868 0.159 0.000 0.954 104 T HN 0.728 nan 8.240 nan 0.000 0.438 105 R N 3.129 123.663 120.500 0.057 0.000 2.216 105 R HA 0.457 4.798 4.340 0.001 0.000 0.332 105 R C -0.885 175.491 176.300 0.126 0.000 1.056 105 R CA -0.679 55.467 56.100 0.078 0.000 0.901 105 R CB 0.224 30.556 30.300 0.053 0.000 1.039 105 R HN 0.413 nan 8.270 nan 0.000 0.456 106 L N 4.239 125.579 121.223 0.195 0.000 2.272 106 L HA 0.367 4.708 4.340 0.001 0.000 0.289 106 L C -0.881 176.073 176.870 0.140 0.000 1.032 106 L CA 0.249 55.191 54.840 0.171 0.000 0.810 106 L CB 1.961 44.158 42.059 0.229 0.000 1.205 106 L HN 0.582 nan 8.230 nan 0.000 0.422 107 T N 4.513 119.129 114.554 0.104 0.000 2.794 107 T HA 0.491 4.842 4.350 0.001 0.000 0.280 107 T C -0.516 174.237 174.700 0.088 0.000 0.987 107 T CA -0.372 61.794 62.100 0.109 0.000 0.993 107 T CB 1.372 70.304 68.868 0.106 0.000 0.939 107 T HN 0.316 nan 8.240 nan 0.000 0.449 108 V N 5.584 125.553 119.914 0.091 0.000 2.364 108 V HA 0.338 4.459 4.120 0.001 0.000 0.272 108 V C 0.393 176.528 176.094 0.068 0.000 1.036 108 V CA -0.730 61.603 62.300 0.055 0.000 0.880 108 V CB 0.596 32.436 31.823 0.029 0.000 0.991 108 V HN 0.731 nan 8.190 nan 0.000 0.460 109 L N 3.715 124.972 121.223 0.056 0.000 2.475 109 L HA 0.541 4.882 4.340 0.001 0.000 0.253 109 L C 1.558 178.455 176.870 0.046 0.000 1.198 109 L CA 0.649 55.528 54.840 0.066 0.000 0.814 109 L CB 0.230 42.318 42.059 0.047 0.000 1.134 109 L HN 0.871 nan 8.230 nan 0.000 0.478 110 G N 0.038 108.874 108.800 0.061 0.000 2.162 110 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 110 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 110 G C 0.253 175.166 174.900 0.022 0.000 0.976 110 G CA -0.143 44.982 45.100 0.041 0.000 0.655 110 G HN 0.631 nan 8.290 nan 0.000 0.533 111 Q N 1.419 121.223 119.800 0.007 0.000 2.313 111 Q HA 0.362 4.703 4.340 0.001 0.000 0.266 111 Q C -1.652 174.334 176.000 -0.024 0.000 0.989 111 Q CA -1.095 54.629 55.803 -0.132 0.000 0.890 111 Q CB 0.927 29.389 28.738 -0.459 0.000 1.200 111 Q HN 0.403 nan 8.270 nan 0.000 0.396 112 P HA -0.029 nan 4.420 nan 0.000 0.269 112 P C -0.713 176.695 177.300 0.181 0.000 1.215 112 P CA -0.131 63.008 63.100 0.066 0.000 0.780 112 P CB 0.773 32.487 31.700 0.025 0.000 0.898 113 K N 1.202 121.733 120.400 0.219 0.000 2.448 113 K HA 0.173 4.494 4.320 0.001 0.000 0.278 113 K C -0.269 176.479 176.600 0.247 0.000 1.009 113 K CA 0.061 56.521 56.287 0.288 0.000 0.995 113 K CB 0.131 32.745 32.500 0.189 0.000 0.917 113 K HN 0.409 nan 8.250 nan 0.000 0.481 114 S N 2.366 118.261 115.700 0.325 0.000 2.647 114 S HA 0.252 4.723 4.470 0.001 0.000 0.300 114 S C -1.130 173.573 174.600 0.173 0.000 1.129 114 S CA -0.713 57.614 58.200 0.211 0.000 1.029 114 S CB 1.241 64.552 63.200 0.184 0.000 1.007 114 S HN 0.610 nan 8.310 nan 0.000 0.484 115 S N 5.805 121.564 115.700 0.100 0.000 2.576 115 S HA 0.385 4.856 4.470 0.001 0.000 0.276 115 S C -2.305 172.270 174.600 -0.040 0.000 1.339 115 S CA -0.735 57.478 58.200 0.022 0.000 1.039 115 S CB 0.476 63.696 63.200 0.033 0.000 0.902 115 S HN 0.691 nan 8.310 nan 0.000 0.516 116 P HA 0.090 nan 4.420 nan 0.000 0.271 116 P C -0.813 176.483 177.300 -0.006 0.000 1.216 116 P CA -0.231 62.855 63.100 -0.024 0.000 0.776 116 P CB 0.678 32.273 31.700 -0.175 0.000 0.881 117 S N 2.170 117.892 115.700 0.037 0.000 2.423 117 S HA 0.328 4.799 4.470 0.001 0.000 0.317 117 S C -0.468 174.128 174.600 -0.006 0.000 1.065 117 S CA -0.682 57.522 58.200 0.007 0.000 1.111 117 S CB -0.303 62.907 63.200 0.017 0.000 0.968 117 S HN 0.366 nan 8.310 nan 0.000 0.474 118 V N 5.778 125.662 119.914 -0.050 0.000 2.513 118 V HA 0.810 4.930 4.120 0.001 0.000 0.299 118 V C -0.626 175.392 176.094 -0.128 0.000 1.035 118 V CA -0.020 62.230 62.300 -0.084 0.000 0.889 118 V CB 1.935 33.687 31.823 -0.118 0.000 0.988 118 V HN 0.883 nan 8.190 nan 0.000 0.440 119 T N 7.829 122.282 114.554 -0.168 0.000 2.881 119 T HA 0.556 4.907 4.350 0.001 0.000 0.290 119 T C -1.054 173.422 174.700 -0.373 0.000 1.000 119 T CA -0.287 61.619 62.100 -0.324 0.000 0.978 119 T CB 1.373 69.976 68.868 -0.442 0.000 0.997 119 T HN 0.709 nan 8.240 nan 0.000 0.443 120 L N 3.829 124.822 121.223 -0.384 0.000 2.305 120 L HA 0.709 5.050 4.340 0.001 0.000 0.284 120 L C -1.668 175.050 176.870 -0.253 0.000 1.013 120 L CA -0.669 54.042 54.840 -0.215 0.000 0.819 120 L CB 0.212 42.214 42.059 -0.095 0.000 1.227 120 L HN 0.586 nan 8.230 nan 0.000 0.417 121 F N 6.519 126.496 119.950 0.046 0.000 2.450 121 F HA 0.659 5.186 4.527 0.001 0.000 0.332 121 F C -1.843 173.956 175.800 -0.001 0.000 1.093 121 F CA -1.669 56.346 58.000 0.024 0.000 1.003 121 F CB 1.544 40.550 39.000 0.010 0.000 1.151 121 F HN 0.437 nan 8.300 nan 0.000 0.474 122 P HA 0.236 nan 4.420 nan 0.000 0.278 122 P C -2.746 174.436 177.300 -0.197 0.000 1.266 122 P CA -1.819 61.245 63.100 -0.059 0.000 0.807 122 P CB 0.522 32.241 31.700 0.031 0.000 1.094 123 P HA 0.047 nan 4.420 nan 0.000 0.275 123 P C 0.143 177.263 177.300 -0.300 0.000 1.228 123 P CA 0.069 62.908 63.100 -0.435 0.000 0.786 123 P CB 0.381 31.660 31.700 -0.702 0.000 0.927 124 S N 0.826 116.414 115.700 -0.187 0.000 2.593 124 S HA 0.076 4.546 4.470 0.001 0.000 0.269 124 S C 1.531 176.066 174.600 -0.108 0.000 1.334 124 S CA 0.043 58.174 58.200 -0.115 0.000 1.015 124 S CB 0.100 63.246 63.200 -0.091 0.000 0.912 124 S HN 0.545 nan 8.310 nan 0.000 0.541 125 S N 0.662 116.331 115.700 -0.053 0.000 2.423 125 S HA -0.119 4.352 4.470 0.001 0.000 0.231 125 S C 1.278 175.860 174.600 -0.031 0.000 1.014 125 S CA 0.919 59.104 58.200 -0.025 0.000 0.965 125 S CB -0.705 62.500 63.200 0.008 0.000 0.785 125 S HN 0.799 nan 8.310 nan 0.000 0.495 126 E N 1.529 121.706 120.200 -0.039 0.000 2.106 126 E HA -0.057 4.294 4.350 0.001 0.000 0.192 126 E C 2.071 178.644 176.600 -0.047 0.000 0.984 126 E CA 1.157 57.536 56.400 -0.036 0.000 0.806 126 E CB -0.180 29.499 29.700 -0.036 0.000 0.750 126 E HN 0.733 nan 8.360 nan 0.000 0.458 127 E N 0.128 120.286 120.200 -0.070 0.000 2.158 127 E HA -0.138 4.213 4.350 0.001 0.000 0.191 127 E C 1.546 178.098 176.600 -0.079 0.000 0.982 127 E CA 0.373 56.724 56.400 -0.082 0.000 0.823 127 E CB 0.151 29.784 29.700 -0.112 0.000 0.766 127 E HN 0.126 nan 8.360 nan 0.000 0.468 128 L N 1.653 122.826 121.223 -0.084 0.000 2.191 128 L HA -0.136 4.204 4.340 0.001 0.000 0.212 128 L C 1.836 178.701 176.870 -0.008 0.000 1.103 128 L CA 1.586 56.395 54.840 -0.053 0.000 0.769 128 L CB -0.541 41.497 42.059 -0.035 0.000 0.908 128 L HN 0.153 nan 8.230 nan 0.000 0.438 129 E N -1.388 118.805 120.200 -0.011 0.000 2.347 129 E HA -0.122 4.229 4.350 0.001 0.000 0.196 129 E C 1.601 178.199 176.600 -0.004 0.000 1.008 129 E CA 1.230 57.629 56.400 -0.001 0.000 0.852 129 E CB -0.019 29.680 29.700 -0.003 0.000 0.783 129 E HN 0.576 nan 8.360 nan 0.000 0.505 130 T N -2.077 112.467 114.554 -0.016 0.000 3.107 130 T HA 0.080 4.431 4.350 0.001 0.000 0.249 130 T C 0.531 175.224 174.700 -0.012 0.000 1.096 130 T CA 0.076 62.166 62.100 -0.017 0.000 1.012 130 T CB 0.035 68.885 68.868 -0.029 0.000 0.977 130 T HN 0.003 nan 8.240 nan 0.000 0.527 131 N N 0.120 118.819 118.700 -0.003 0.000 2.901 131 N HA -0.111 4.630 4.740 0.001 0.000 0.248 131 N C -1.050 174.463 175.510 0.004 0.000 1.044 131 N CA 0.804 53.861 53.050 0.011 0.000 0.847 131 N CB -0.689 37.806 38.487 0.014 0.000 1.127 131 N HN 0.425 nan 8.380 nan 0.000 0.562 132 K N 0.011 120.397 120.400 -0.023 0.000 2.318 132 K HA 0.870 5.191 4.320 0.001 0.000 0.249 132 K C -0.596 175.948 176.600 -0.093 0.000 0.942 132 K CA -0.522 55.738 56.287 -0.045 0.000 0.808 132 K CB 2.061 34.527 32.500 -0.056 0.000 1.189 132 K HN 0.100 nan 8.250 nan 0.000 0.428 133 A N 1.420 124.175 122.820 -0.108 0.000 2.353 133 A HA 0.612 4.932 4.320 0.001 0.000 0.299 133 A C -0.923 176.548 177.584 -0.188 0.000 1.089 133 A CA -0.561 51.343 52.037 -0.221 0.000 0.736 133 A CB 0.911 19.771 19.000 -0.232 0.000 1.195 133 A HN 0.499 nan 8.150 nan 0.000 0.447 134 T N 3.837 118.268 114.554 -0.205 0.000 2.809 134 T HA 0.527 4.878 4.350 0.001 0.000 0.284 134 T C -0.365 174.273 174.700 -0.103 0.000 0.992 134 T CA -0.299 61.732 62.100 -0.115 0.000 0.957 134 T CB 0.656 69.497 68.868 -0.045 0.000 0.942 134 T HN 0.489 nan 8.240 nan 0.000 0.439 135 L N 3.134 124.315 121.223 -0.070 0.000 2.307 135 L HA 0.671 5.011 4.340 0.001 0.000 0.282 135 L C -0.375 176.624 176.870 0.215 0.000 1.051 135 L CA -1.149 53.719 54.840 0.045 0.000 0.804 135 L CB 1.350 43.482 42.059 0.121 0.000 1.197 135 L HN 0.321 nan 8.230 nan 0.000 0.431 136 V N 2.048 122.123 119.914 0.269 0.000 2.384 136 V HA 0.219 4.339 4.120 0.001 0.000 0.287 136 V C -0.224 176.034 176.094 0.273 0.000 1.020 136 V CA -0.548 61.886 62.300 0.222 0.000 0.850 136 V CB 1.918 33.855 31.823 0.190 0.000 0.987 136 V HN 0.907 nan 8.190 nan 0.000 0.436 137 c N 6.091 124.804 118.600 0.189 0.000 2.258 137 c HA 0.655 5.226 4.570 0.001 0.000 0.321 137 c C 0.901 174.990 174.090 -0.002 0.000 1.168 137 c CA -0.350 56.010 56.329 0.052 0.000 1.531 137 c CB -0.402 42.046 42.510 -0.103 0.000 2.095 137 c HN 1.025 nan 8.230 nan 0.000 0.449 138 T N 4.122 118.698 114.554 0.036 0.000 2.856 138 T HA 0.679 5.029 4.350 0.001 0.000 0.292 138 T C -0.528 174.189 174.700 0.029 0.000 0.980 138 T CA -0.397 61.736 62.100 0.056 0.000 1.091 138 T CB 0.686 69.645 68.868 0.152 0.000 0.936 138 T HN 0.589 nan 8.240 nan 0.000 0.503 139 I N 3.356 123.973 120.570 0.078 0.000 2.468 139 I HA 0.410 4.581 4.170 0.001 0.000 0.284 139 I C 0.334 176.608 176.117 0.261 0.000 1.038 139 I CA -0.775 60.604 61.300 0.131 0.000 1.083 139 I CB 1.980 40.043 38.000 0.106 0.000 1.223 139 I HN 0.959 nan 8.210 nan 0.000 0.443 140 T N -0.245 114.427 114.554 0.197 0.000 2.907 140 T HA 0.391 4.742 4.350 0.001 0.000 0.290 140 T C -0.133 174.638 174.700 0.119 0.000 1.066 140 T CA -0.632 61.543 62.100 0.124 0.000 1.012 140 T CB 1.873 70.769 68.868 0.047 0.000 1.184 140 T HN 0.647 nan 8.240 nan 0.000 0.522 141 D N 0.488 120.880 120.400 -0.014 0.000 2.708 141 D HA -0.147 4.494 4.640 0.001 0.000 0.236 141 D C -0.467 175.872 176.300 0.066 0.000 1.146 141 D CA 0.798 54.792 54.000 -0.011 0.000 0.662 141 D CB -1.607 39.200 40.800 0.010 0.000 1.059 141 D HN 0.642 nan 8.370 nan 0.000 0.428 142 F N -0.852 119.112 119.950 0.023 0.000 2.443 142 F HA 0.687 5.214 4.527 0.001 0.000 0.335 142 F C -0.596 175.323 175.800 0.199 0.000 1.104 142 F CA -1.391 56.567 58.000 -0.069 0.000 1.013 142 F CB 1.218 39.977 39.000 -0.400 0.000 1.136 142 F HN -0.092 nan 8.300 nan 0.000 0.470 143 Y N 3.793 124.269 120.300 0.295 0.000 2.396 143 Y HA 0.540 5.091 4.550 0.001 0.000 0.332 143 Y C -2.953 173.192 175.900 0.408 0.000 1.034 143 Y CA -2.690 55.607 58.100 0.328 0.000 1.057 143 Y CB 2.475 41.062 38.460 0.212 0.000 1.220 143 Y HN 0.453 nan 8.280 nan 0.000 0.440 144 P HA 0.165 nan 4.420 nan 0.000 0.272 144 P C 0.012 177.213 177.300 -0.165 0.000 1.230 144 P CA 0.025 62.788 63.100 -0.562 0.000 0.788 144 P CB 0.792 32.246 31.700 -0.411 0.000 0.949 145 G N 0.634 109.038 108.800 -0.660 0.000 3.284 145 G HA2 0.310 4.270 3.960 0.001 0.000 0.251 145 G HA3 0.310 4.270 3.960 0.001 0.000 0.251 145 G C -0.637 174.159 174.900 -0.173 0.000 0.913 145 G CA 0.249 44.870 45.100 -0.799 0.000 1.947 145 G HN 0.442 nan 8.290 nan 0.000 0.635 146 V N 1.065 121.031 119.914 0.087 0.000 2.655 146 V HA 0.644 4.764 4.120 0.001 0.000 0.301 146 V C -0.694 175.383 176.094 -0.028 0.000 1.082 146 V CA -0.596 61.713 62.300 0.014 0.000 0.899 146 V CB 2.128 33.909 31.823 -0.070 0.000 1.014 146 V HN 0.561 nan 8.190 nan 0.000 0.429 147 V N 2.968 122.801 119.914 -0.134 0.000 3.078 147 V HA 0.976 5.097 4.120 0.001 0.000 0.311 147 V C -0.367 175.649 176.094 -0.129 0.000 1.138 147 V CA -0.186 61.974 62.300 -0.233 0.000 1.007 147 V CB 2.065 33.543 31.823 -0.576 0.000 1.045 147 V HN 1.062 nan 8.190 nan 0.000 0.432 148 T N -0.178 114.309 114.554 -0.112 0.000 2.841 148 T HA 0.825 5.176 4.350 0.001 0.000 0.283 148 T C -0.751 173.902 174.700 -0.078 0.000 1.000 148 T CA -0.691 61.370 62.100 -0.065 0.000 0.977 148 T CB 1.500 70.339 68.868 -0.048 0.000 0.979 148 T HN 1.019 nan 8.240 nan 0.000 0.446 149 V N 2.864 122.754 119.914 -0.041 0.000 2.495 149 V HA 0.574 4.695 4.120 0.001 0.000 0.298 149 V C -0.702 175.394 176.094 0.003 0.000 1.031 149 V CA -0.765 61.497 62.300 -0.064 0.000 0.871 149 V CB 1.764 33.562 31.823 -0.042 0.000 0.988 149 V HN 0.986 nan 8.190 nan 0.000 0.432 150 D N 2.405 122.764 120.400 -0.068 0.000 2.619 150 D HA 0.455 5.095 4.640 0.001 0.000 0.241 150 D C -1.416 174.862 176.300 -0.036 0.000 1.087 150 D CA -0.193 53.824 54.000 0.030 0.000 0.851 150 D CB 2.694 43.497 40.800 0.005 0.000 1.474 150 D HN 0.445 nan 8.370 nan 0.000 0.478 151 W N 1.059 122.368 121.300 0.015 0.000 2.761 151 W HA 0.426 5.087 4.660 0.001 0.000 0.340 151 W C 0.107 176.635 176.519 0.014 0.000 1.072 151 W CA -0.659 56.703 57.345 0.028 0.000 1.215 151 W CB 1.791 31.282 29.460 0.051 0.000 1.420 151 W HN -0.096 nan 8.180 nan 0.000 0.519 152 K N 1.664 122.223 120.400 0.264 0.000 2.443 152 K HA 0.651 4.972 4.320 0.001 0.000 0.252 152 K C -1.551 175.097 176.600 0.081 0.000 0.933 152 K CA -0.936 55.427 56.287 0.127 0.000 0.792 152 K CB 2.616 35.152 32.500 0.059 0.000 1.185 152 K HN 0.172 nan 8.250 nan 0.000 0.425 153 V N 3.426 123.324 119.914 -0.027 0.000 2.407 153 V HA 0.132 4.252 4.120 0.001 0.000 0.291 153 V C -0.562 175.449 176.094 -0.139 0.000 1.018 153 V CA -0.543 61.631 62.300 -0.210 0.000 0.842 153 V CB 1.390 33.003 31.823 -0.349 0.000 0.996 153 V HN 0.889 nan 8.190 nan 0.000 0.426 154 D N 4.448 124.764 120.400 -0.140 0.000 2.772 154 D HA -0.198 4.443 4.640 0.001 0.000 0.233 154 D C 1.355 177.640 176.300 -0.026 0.000 1.143 154 D CA 1.860 55.825 54.000 -0.057 0.000 0.700 154 D CB -1.176 39.621 40.800 -0.004 0.000 1.076 154 D HN 1.360 nan 8.370 nan 0.000 0.430 155 G N -1.883 106.903 108.800 -0.023 0.000 2.234 155 G HA2 -0.330 3.631 3.960 0.001 0.000 0.260 155 G HA3 -0.330 3.631 3.960 0.001 0.000 0.260 155 G C 0.532 175.432 174.900 -0.000 0.000 0.987 155 G CA 0.605 45.701 45.100 -0.007 0.000 0.625 155 G HN 0.562 nan 8.290 nan 0.000 0.532 156 T N 3.439 117.991 114.554 -0.003 0.000 2.780 156 T HA 0.513 4.864 4.350 0.001 0.000 0.294 156 T C -2.310 172.399 174.700 0.014 0.000 0.949 156 T CA -0.751 61.351 62.100 0.004 0.000 1.074 156 T CB 1.893 70.764 68.868 0.004 0.000 0.910 156 T HN 0.065 nan 8.240 nan 0.000 0.501 157 P HA 0.139 nan 4.420 nan 0.000 0.267 157 P C -0.536 176.791 177.300 0.045 0.000 1.205 157 P CA -0.262 62.864 63.100 0.044 0.000 0.765 157 P CB 0.376 32.097 31.700 0.035 0.000 0.828 158 V N 3.652 123.612 119.914 0.077 0.000 2.649 158 V HA 0.170 4.291 4.120 0.001 0.000 0.292 158 V C 1.366 177.491 176.094 0.051 0.000 1.055 158 V CA 0.527 62.859 62.300 0.053 0.000 1.023 158 V CB 0.934 32.798 31.823 0.068 0.000 0.992 158 V HN 0.713 nan 8.190 nan 0.000 0.480 159 T N 0.385 114.953 114.554 0.023 0.000 3.043 159 T HA 0.273 4.624 4.350 0.001 0.000 0.272 159 T C 0.140 174.845 174.700 0.008 0.000 0.990 159 T CA -0.129 61.985 62.100 0.022 0.000 0.897 159 T CB 0.225 69.104 68.868 0.018 0.000 1.111 159 T HN 0.573 nan 8.240 nan 0.000 0.529 160 Q N -0.036 119.757 119.800 -0.010 0.000 2.345 160 Q HA 0.505 4.846 4.340 0.001 0.000 0.275 160 Q C 0.201 176.167 176.000 -0.056 0.000 1.063 160 Q CA -0.104 55.685 55.803 -0.023 0.000 0.819 160 Q CB 1.526 30.255 28.738 -0.016 0.000 1.356 160 Q HN 0.425 nan 8.270 nan 0.000 0.418 161 G N 2.390 111.156 108.800 -0.056 0.000 2.136 161 G HA2 -0.232 3.728 3.960 0.001 0.000 0.242 161 G HA3 -0.232 3.728 3.960 0.001 0.000 0.242 161 G C -0.230 174.589 174.900 -0.134 0.000 0.989 161 G CA 0.478 45.527 45.100 -0.084 0.000 0.682 161 G HN 0.442 nan 8.290 nan 0.000 0.522 162 M N -0.085 119.448 119.600 -0.111 0.000 2.300 162 M HA 0.655 5.136 4.480 0.001 0.000 0.348 162 M C -0.088 176.221 176.300 0.016 0.000 1.151 162 M CA -0.399 54.826 55.300 -0.124 0.000 1.046 162 M CB 2.041 34.597 32.600 -0.074 0.000 1.647 162 M HN 0.221 nan 8.290 nan 0.000 0.451 163 E N 1.608 121.864 120.200 0.093 0.000 2.294 163 E HA 0.352 4.703 4.350 0.001 0.000 0.272 163 E C -1.612 175.136 176.600 0.247 0.000 0.896 163 E CA -0.347 56.147 56.400 0.157 0.000 0.802 163 E CB 1.776 31.556 29.700 0.133 0.000 1.267 163 E HN 0.628 nan 8.360 nan 0.000 0.406 164 T N 2.762 117.436 114.554 0.200 0.000 2.824 164 T HA 0.369 4.720 4.350 0.001 0.000 0.280 164 T C 0.048 174.845 174.700 0.161 0.000 0.995 164 T CA -0.672 61.539 62.100 0.185 0.000 1.009 164 T CB 1.359 70.321 68.868 0.156 0.000 0.955 164 T HN 0.566 nan 8.240 nan 0.000 0.452 165 T N 1.680 116.331 114.554 0.161 0.000 2.849 165 T HA 0.324 4.675 4.350 0.001 0.000 0.284 165 T C 0.102 174.884 174.700 0.138 0.000 1.004 165 T CA -1.015 61.177 62.100 0.153 0.000 1.021 165 T CB 0.580 69.545 68.868 0.162 0.000 1.013 165 T HN 0.303 nan 8.240 nan 0.000 0.527 166 Q N 1.576 121.452 119.800 0.127 0.000 2.352 166 Q HA 0.265 4.606 4.340 0.001 0.000 0.260 166 Q C -2.275 173.819 176.000 0.158 0.000 0.976 166 Q CA -1.700 54.178 55.803 0.124 0.000 0.881 166 Q CB 0.453 29.254 28.738 0.104 0.000 1.235 166 Q HN 0.538 nan 8.270 nan 0.000 0.419 167 P HA 0.014 nan 4.420 nan 0.000 0.267 167 P C -0.740 176.706 177.300 0.243 0.000 1.209 167 P CA 0.332 63.594 63.100 0.269 0.000 0.763 167 P CB 0.643 32.518 31.700 0.291 0.000 0.816 168 S N 2.977 118.781 115.700 0.174 0.000 2.451 168 S HA 0.288 4.758 4.470 0.001 0.000 0.301 168 S C -0.268 174.302 174.600 -0.051 0.000 1.116 168 S CA -0.844 57.400 58.200 0.074 0.000 1.093 168 S CB 0.335 63.549 63.200 0.024 0.000 1.017 168 S HN 0.229 nan 8.310 nan 0.000 0.482 169 K N 3.350 123.633 120.400 -0.194 0.000 2.368 169 K HA 0.173 4.493 4.320 0.001 0.000 0.282 169 K C 0.136 176.514 176.600 -0.369 0.000 1.035 169 K CA -0.078 55.873 56.287 -0.561 0.000 0.973 169 K CB 0.414 32.585 32.500 -0.549 0.000 0.957 169 K HN 0.661 nan 8.250 nan 0.000 0.474 170 Q N 0.656 120.221 119.800 -0.392 0.000 2.237 170 Q HA 0.058 4.399 4.340 0.001 0.000 0.219 170 Q C 1.300 177.167 176.000 -0.222 0.000 0.999 170 Q CA -0.237 55.419 55.803 -0.245 0.000 0.959 170 Q CB 1.222 29.836 28.738 -0.206 0.000 1.173 170 Q HN 0.835 nan 8.270 nan 0.000 0.527 171 S N 0.378 115.984 115.700 -0.156 0.000 2.423 171 S HA -0.155 4.316 4.470 0.001 0.000 0.231 171 S C 1.122 175.650 174.600 -0.120 0.000 1.014 171 S CA 1.407 59.530 58.200 -0.129 0.000 0.965 171 S CB -0.297 62.846 63.200 -0.095 0.000 0.785 171 S HN 0.771 nan 8.310 nan 0.000 0.495 172 N N 1.792 120.419 118.700 -0.122 0.000 2.434 172 N HA 0.033 4.773 4.740 0.001 0.000 0.196 172 N C -0.026 175.402 175.510 -0.136 0.000 1.183 172 N CA 0.476 53.460 53.050 -0.110 0.000 0.849 172 N CB -0.899 37.535 38.487 -0.089 0.000 0.992 172 N HN 0.355 nan 8.380 nan 0.000 0.460 173 N N -1.165 117.432 118.700 -0.171 0.000 2.967 173 N HA -0.184 4.557 4.740 0.001 0.000 0.218 173 N C -0.633 174.771 175.510 -0.176 0.000 0.870 173 N CA 1.101 54.041 53.050 -0.183 0.000 1.030 173 N CB -1.042 37.364 38.487 -0.135 0.000 1.027 173 N HN 0.543 nan 8.380 nan 0.000 0.603 174 K N -0.352 119.955 120.400 -0.155 0.000 2.118 174 K HA 0.383 4.704 4.320 0.001 0.000 0.240 174 K C -0.225 176.173 176.600 -0.335 0.000 1.035 174 K CA -0.076 56.190 56.287 -0.035 0.000 0.899 174 K CB 0.369 32.850 32.500 -0.031 0.000 1.085 174 K HN -0.001 nan 8.250 nan 0.000 0.498 175 Y N 0.113 120.142 120.300 -0.452 0.000 2.587 175 Y HA 0.455 5.006 4.550 0.002 0.000 0.337 175 Y C 0.180 175.445 175.900 -1.058 0.000 1.065 175 Y CA -1.103 56.553 58.100 -0.740 0.000 1.126 175 Y CB 1.606 39.566 38.460 -0.834 0.000 1.279 175 Y HN 0.471 nan 8.280 nan 0.000 0.489 176 M N 1.125 120.459 119.600 -0.443 0.000 2.593 176 M HA 1.028 5.509 4.480 0.001 0.000 0.290 176 M C -1.725 174.664 176.300 0.147 0.000 1.244 176 M CA -0.799 54.427 55.300 -0.124 0.000 0.857 176 M CB 3.009 35.579 32.600 -0.050 0.000 1.738 176 M HN 0.690 nan 8.290 nan 0.000 0.461 177 A N 1.021 124.008 122.820 0.278 0.000 2.601 177 A HA 0.839 5.160 4.320 0.001 0.000 0.291 177 A C -1.340 176.326 177.584 0.137 0.000 1.075 177 A CA -0.254 51.923 52.037 0.234 0.000 0.671 177 A CB 1.531 20.722 19.000 0.319 0.000 1.277 177 A HN 1.291 nan 8.150 nan 0.000 0.417 178 S N -0.017 115.724 115.700 0.067 0.000 2.538 178 S HA 0.806 5.277 4.470 0.001 0.000 0.288 178 S C -0.571 173.962 174.600 -0.113 0.000 1.108 178 S CA -0.259 57.902 58.200 -0.066 0.000 0.971 178 S CB 1.675 64.773 63.200 -0.170 0.000 1.041 178 S HN 1.650 nan 8.310 nan 0.000 0.483 179 S N 1.584 117.225 115.700 -0.099 0.000 2.501 179 S HA 0.726 5.197 4.470 0.001 0.000 0.301 179 S C -1.741 172.903 174.600 0.073 0.000 1.096 179 S CA -0.535 57.734 58.200 0.114 0.000 1.063 179 S CB 0.431 63.832 63.200 0.336 0.000 1.042 179 S HN 0.655 nan 8.310 nan 0.000 0.494 180 Y N 2.821 123.274 120.300 0.255 0.000 2.376 180 Y HA 0.608 5.159 4.550 0.001 0.000 0.340 180 Y C -0.453 175.248 175.900 -0.333 0.000 0.965 180 Y CA -0.957 57.163 58.100 0.034 0.000 1.078 180 Y CB 1.695 40.153 38.460 -0.003 0.000 1.193 180 Y HN 0.503 nan 8.280 nan 0.000 0.452 181 L N 4.568 125.516 121.223 -0.460 0.000 2.316 181 L HA 0.579 4.920 4.340 0.001 0.000 0.280 181 L C -0.280 176.413 176.870 -0.295 0.000 1.006 181 L CA -0.359 54.049 54.840 -0.720 0.000 0.836 181 L CB 1.032 42.319 42.059 -1.287 0.000 1.221 181 L HN 0.680 nan 8.230 nan 0.000 0.418 182 T N 4.636 119.072 114.554 -0.197 0.000 2.794 182 T HA 0.770 5.120 4.350 0.001 0.000 0.280 182 T C -0.316 174.335 174.700 -0.081 0.000 0.987 182 T CA -0.657 61.372 62.100 -0.117 0.000 0.993 182 T CB 0.967 69.776 68.868 -0.099 0.000 0.939 182 T HN 0.728 nan 8.240 nan 0.000 0.449 183 L N -0.199 120.999 121.223 -0.042 0.000 2.600 183 L HA 0.833 5.173 4.340 0.001 0.000 0.257 183 L C -0.070 176.822 176.870 0.037 0.000 1.048 183 L CA -1.446 53.405 54.840 0.018 0.000 0.869 183 L CB 1.467 43.576 42.059 0.083 0.000 1.482 183 L HN 0.707 nan 8.230 nan 0.000 0.408 184 T N -2.197 112.399 114.554 0.071 0.000 2.828 184 T HA 0.480 4.831 4.350 0.001 0.000 0.290 184 T C 1.178 175.960 174.700 0.136 0.000 1.019 184 T CA 0.018 62.164 62.100 0.076 0.000 1.031 184 T CB 1.438 70.351 68.868 0.075 0.000 1.001 184 T HN 0.876 nan 8.240 nan 0.000 0.531 185 A N 0.867 123.758 122.820 0.119 0.000 1.969 185 A HA -0.005 4.316 4.320 0.001 0.000 0.218 185 A C 2.484 180.207 177.584 0.232 0.000 1.169 185 A CA 0.938 53.087 52.037 0.187 0.000 0.635 185 A CB -0.658 18.415 19.000 0.123 0.000 0.810 185 A HN 0.750 nan 8.150 nan 0.000 0.445 186 R N 0.005 120.598 120.500 0.155 0.000 2.081 186 R HA 0.005 4.346 4.340 0.001 0.000 0.235 186 R C 2.345 178.743 176.300 0.164 0.000 1.131 186 R CA 1.593 57.770 56.100 0.128 0.000 0.960 186 R CB -0.817 29.536 30.300 0.088 0.000 0.856 186 R HN 0.488 nan 8.270 nan 0.000 0.436 187 A N 0.109 123.053 122.820 0.207 0.000 1.930 187 A HA -0.161 4.160 4.320 0.001 0.000 0.217 187 A C 1.986 179.820 177.584 0.417 0.000 1.175 187 A CA 1.113 53.324 52.037 0.289 0.000 0.627 187 A CB -0.950 18.188 19.000 0.230 0.000 0.815 187 A HN 0.650 nan 8.150 nan 0.000 0.443 188 W N 1.044 122.460 121.300 0.193 0.000 2.363 188 W HA -0.158 4.503 4.660 0.001 0.000 0.296 188 W C 1.530 178.178 176.519 0.214 0.000 1.212 188 W CA 1.759 59.224 57.345 0.200 0.000 1.260 188 W CB -0.148 29.342 29.460 0.049 0.000 1.131 188 W HN 0.525 nan 8.180 nan 0.000 0.530 189 E N 0.071 120.285 120.200 0.024 0.000 2.072 189 E HA -0.195 4.155 4.350 0.001 0.000 0.191 189 E C 2.180 178.718 176.600 -0.104 0.000 0.985 189 E CA 0.906 57.242 56.400 -0.107 0.000 0.801 189 E CB -0.218 29.492 29.700 0.017 0.000 0.750 189 E HN -0.007 nan 8.360 nan 0.000 0.452 190 R N 0.315 120.795 120.500 -0.033 0.000 2.280 190 R HA 0.057 4.397 4.340 0.001 0.000 0.207 190 R C 0.399 176.498 176.300 -0.334 0.000 1.043 190 R CA 0.587 56.593 56.100 -0.158 0.000 1.006 190 R CB -0.052 30.149 30.300 -0.166 0.000 0.885 190 R HN 0.324 nan 8.270 nan 0.000 0.467 191 H N -1.372 117.665 119.070 -0.054 0.000 2.621 191 H HA 0.188 4.745 4.556 0.001 0.000 0.360 191 H C 0.807 176.070 175.328 -0.108 0.000 1.163 191 H CA -0.097 55.890 56.048 -0.101 0.000 1.194 191 H CB 2.222 31.890 29.762 -0.156 0.000 1.649 191 H HN -0.035 nan 8.280 nan 0.000 0.532 192 S N 0.805 116.486 115.700 -0.032 0.000 2.748 192 S HA 0.013 4.484 4.470 0.001 0.000 0.241 192 S C 0.930 175.559 174.600 0.048 0.000 1.064 192 S CA -0.162 58.029 58.200 -0.015 0.000 0.892 192 S CB 0.199 63.375 63.200 -0.041 0.000 0.810 192 S HN 0.394 nan 8.310 nan 0.000 0.555 193 S N 0.716 116.376 115.700 -0.067 0.000 2.438 193 S HA 0.631 5.102 4.470 0.001 0.000 0.293 193 S C -1.804 172.705 174.600 -0.151 0.000 1.141 193 S CA -0.576 57.616 58.200 -0.014 0.000 1.080 193 S CB 0.050 63.238 63.200 -0.021 0.000 0.978 193 S HN 0.391 nan 8.310 nan 0.000 0.479 194 Y N 2.538 122.918 120.300 0.134 0.000 2.373 194 Y HA 0.501 5.052 4.550 0.001 0.000 0.336 194 Y C 0.232 176.238 175.900 0.176 0.000 0.979 194 Y CA -0.614 57.611 58.100 0.207 0.000 1.080 194 Y CB 2.155 40.804 38.460 0.315 0.000 1.190 194 Y HN 0.745 nan 8.280 nan 0.000 0.446 195 S N 1.511 117.382 115.700 0.284 0.000 2.547 195 S HA 0.583 5.054 4.470 0.001 0.000 0.281 195 S C -1.247 173.307 174.600 -0.077 0.000 1.118 195 S CA -0.792 57.468 58.200 0.100 0.000 0.947 195 S CB 1.384 64.603 63.200 0.031 0.000 1.053 195 S HN 0.816 nan 8.310 nan 0.000 0.482 196 c N 4.065 122.439 118.600 -0.376 0.000 2.281 196 c HA 0.602 5.173 4.570 0.001 0.000 0.325 196 c C -0.436 173.355 174.090 -0.499 0.000 1.282 196 c CA -0.106 55.688 56.329 -0.892 0.000 1.640 196 c CB -0.288 41.553 42.510 -1.115 0.000 2.288 196 c HN 0.949 nan 8.230 nan 0.000 0.507 197 Q N 4.474 124.009 119.800 -0.441 0.000 2.322 197 Q HA 0.597 4.938 4.340 0.001 0.000 0.265 197 Q C -1.054 174.802 176.000 -0.240 0.000 0.985 197 Q CA -0.535 55.116 55.803 -0.253 0.000 0.849 197 Q CB 2.289 30.935 28.738 -0.154 0.000 1.274 197 Q HN 0.648 nan 8.270 nan 0.000 0.449 198 V N 2.438 122.236 119.914 -0.194 0.000 2.378 198 V HA 0.343 4.464 4.120 0.001 0.000 0.288 198 V C -0.183 175.840 176.094 -0.119 0.000 1.016 198 V CA -0.607 61.585 62.300 -0.180 0.000 0.840 198 V CB 1.730 33.425 31.823 -0.213 0.000 0.994 198 V HN 0.745 nan 8.190 nan 0.000 0.431 199 T N 4.140 118.633 114.554 -0.102 0.000 2.767 199 T HA 0.529 4.879 4.350 0.001 0.000 0.284 199 T C -0.800 173.886 174.700 -0.025 0.000 0.973 199 T CA -0.174 61.894 62.100 -0.054 0.000 0.996 199 T CB 0.477 69.309 68.868 -0.060 0.000 0.927 199 T HN 0.825 nan 8.240 nan 0.000 0.456 200 H N 2.091 121.103 119.070 -0.098 0.000 2.934 200 H HA 0.290 4.847 4.556 0.002 0.000 0.340 200 H C -0.360 174.963 175.328 -0.008 0.000 1.008 200 H CA -0.363 55.627 56.048 -0.096 0.000 1.317 200 H CB 0.630 30.315 29.762 -0.128 0.000 1.670 200 H HN 0.524 nan 8.280 nan 0.000 0.516 201 E N 3.952 123.915 120.200 -0.394 0.000 2.269 201 E HA -0.221 4.130 4.350 0.001 0.000 0.223 201 E C 0.947 177.491 176.600 -0.093 0.000 1.244 201 E CA 1.373 57.616 56.400 -0.262 0.000 0.713 201 E CB -1.666 27.850 29.700 -0.306 0.000 1.178 201 E HN 1.209 nan 8.360 nan 0.000 0.370 202 G N 0.205 108.932 108.800 -0.122 0.000 2.162 202 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 202 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 202 G C -0.008 174.707 174.900 -0.308 0.000 0.976 202 G CA 0.700 45.687 45.100 -0.188 0.000 0.655 202 G HN 0.524 nan 8.290 nan 0.000 0.533 203 H N 0.247 119.295 119.070 -0.038 0.000 2.547 203 H HA 0.487 5.044 4.556 0.001 0.000 0.342 203 H C -0.509 174.807 175.328 -0.020 0.000 1.048 203 H CA -0.004 56.033 56.048 -0.018 0.000 1.204 203 H CB 1.770 31.535 29.762 0.005 0.000 1.493 203 H HN 0.131 nan 8.280 nan 0.000 0.511 204 T N 3.446 118.041 114.554 0.068 0.000 2.795 204 T HA 0.320 4.671 4.350 0.001 0.000 0.282 204 T C 0.251 174.954 174.700 0.006 0.000 0.980 204 T CA -0.628 61.478 62.100 0.010 0.000 1.012 204 T CB 1.166 70.019 68.868 -0.026 0.000 0.936 204 T HN 0.187 nan 8.240 nan 0.000 0.457 205 V N 3.483 123.379 119.914 -0.030 0.000 2.409 205 V HA 0.463 4.584 4.120 0.001 0.000 0.291 205 V C 0.096 176.138 176.094 -0.086 0.000 1.020 205 V CA -0.839 61.432 62.300 -0.049 0.000 0.848 205 V CB 1.530 33.319 31.823 -0.057 0.000 0.990 205 V HN 0.874 nan 8.190 nan 0.000 0.430 206 E N 4.266 124.421 120.200 -0.076 0.000 2.195 206 E HA 0.582 4.933 4.350 0.001 0.000 0.271 206 E C -1.159 175.386 176.600 -0.092 0.000 0.923 206 E CA -0.888 55.455 56.400 -0.096 0.000 0.790 206 E CB 1.412 31.070 29.700 -0.070 0.000 1.155 206 E HN 0.417 nan 8.360 nan 0.000 0.402 207 K N 1.678 122.007 120.400 -0.118 0.000 2.427 207 K HA 0.497 4.817 4.320 0.001 0.000 0.252 207 K C -1.352 175.205 176.600 -0.070 0.000 0.931 207 K CA -0.743 55.484 56.287 -0.101 0.000 0.793 207 K CB 2.178 34.595 32.500 -0.138 0.000 1.211 207 K HN 0.534 nan 8.250 nan 0.000 0.426 208 S N 1.385 117.074 115.700 -0.018 0.000 2.661 208 S HA 0.695 5.166 4.470 0.001 0.000 0.285 208 S C -0.916 173.740 174.600 0.092 0.000 1.138 208 S CA -0.809 57.422 58.200 0.051 0.000 0.855 208 S CB 1.729 64.961 63.200 0.054 0.000 1.136 208 S HN 0.368 nan 8.310 nan 0.000 0.484 209 L N 1.364 122.697 121.223 0.182 0.000 2.410 209 L HA 0.730 5.071 4.340 0.001 0.000 0.270 209 L C -0.475 176.541 176.870 0.244 0.000 0.983 209 L CA -0.194 54.777 54.840 0.219 0.000 0.822 209 L CB 2.151 44.389 42.059 0.298 0.000 1.285 209 L HN 0.602 nan 8.230 nan 0.000 0.409 210 S N 1.421 117.223 115.700 0.170 0.000 2.794 210 S HA 0.499 4.970 4.470 0.001 0.000 0.299 210 S C -2.259 172.393 174.600 0.086 0.000 1.179 210 S CA -0.695 57.579 58.200 0.124 0.000 0.838 210 S CB 2.036 65.284 63.200 0.079 0.000 1.206 210 S HN 0.369 nan 8.310 nan 0.000 0.523 211 P HA 0.176 nan 4.420 nan 0.000 0.225 211 P C 0.509 177.830 177.300 0.034 0.000 1.156 211 P CA 0.597 63.712 63.100 0.025 0.000 0.787 211 P CB 0.022 31.724 31.700 0.003 0.000 0.802 212 A N -0.680 122.162 122.820 0.037 0.000 2.261 212 A HA -0.006 4.315 4.320 0.001 0.000 0.208 212 A C 0.721 178.330 177.584 0.042 0.000 1.223 212 A CA 0.659 52.716 52.037 0.034 0.000 0.833 212 A CB -0.586 18.430 19.000 0.027 0.000 0.830 212 A HN 0.069 nan 8.150 nan 0.000 0.483 213 E N -1.059 119.175 120.200 0.058 0.000 2.232 213 E HA 0.330 4.680 4.350 0.001 0.000 0.264 213 E C -0.602 176.042 176.600 0.072 0.000 0.973 213 E CA -0.772 55.669 56.400 0.068 0.000 0.849 213 E CB 1.044 30.799 29.700 0.092 0.000 1.198 213 E HN 0.261 nan 8.360 nan 0.000 0.407 214 C N 1.168 120.511 119.300 0.072 0.000 2.644 214 C HA 0.475 4.936 4.460 0.001 0.000 0.417 214 C C 0.831 175.878 174.990 0.096 0.000 1.304 214 C CA -0.129 58.932 59.018 0.072 0.000 2.035 214 C CB -0.313 27.465 27.740 0.063 0.000 2.673 214 C HN 0.516 nan 8.230 nan 0.000 0.602 215 S N 0.000 115.755 115.700 0.091 0.000 2.498 215 S HA 0.000 4.471 4.470 0.001 0.000 0.327 215 S CA 0.000 58.268 58.200 0.113 0.000 1.107 215 S CB 0.000 63.280 63.200 0.134 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517