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 2wl9_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKVTELGYLG LSVSNLDAWR DYAAGIMGMQ VVDDGEDDRI YLRMDRWHHR DATA SEQUENCE IVLHADGSDD LAYIGWRVAG PVELDELAEQ LKNAGIPFEV ASDADAAERR DATA SEQUENCE VLGLVKLHDP GGNPTEIFYG PQVDTSSPFH PGRPMFGKFV TEGQGLGHII DATA SEQUENCE IREDDVEEAT RFYRLLGLEG AVEYKFXXXX XAVGTPVFMH CNDRHHSLAF DATA SEQUENCE GVGPMDKRIN HLMIEYTHLD DLGYAHDLVR QQKIDVTLQI GKHSNDEALT DATA SEQUENCE FYCANPSGWL WEPGWGSRPA PAQQEHYLRD IFGHDNEVEG YGLDIPLKG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.531 177.584 -0.088 0.000 1.274 2 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 K N 0.878 121.230 120.400 -0.080 0.000 2.340 3 K HA 0.713 5.035 4.320 0.003 0.000 0.244 3 K C 0.082 176.634 176.600 -0.080 0.000 0.973 3 K CA -0.909 55.323 56.287 -0.092 0.000 0.828 3 K CB 2.480 34.935 32.500 -0.075 0.000 1.226 3 K HN 1.061 nan 8.250 nan 0.000 0.437 4 V N -0.910 118.945 119.914 -0.099 0.000 2.843 4 V HA 0.069 4.191 4.120 0.003 0.000 0.305 4 V C 0.898 176.995 176.094 0.005 0.000 1.065 4 V CA 0.504 62.777 62.300 -0.044 0.000 1.116 4 V CB 0.896 32.687 31.823 -0.053 0.000 0.968 4 V HN 1.067 nan 8.190 nan 0.000 0.487 5 T N -0.232 114.352 114.554 0.050 0.000 2.978 5 T HA 0.325 4.676 4.350 0.003 0.000 0.248 5 T C 0.335 175.106 174.700 0.119 0.000 1.018 5 T CA 0.530 62.668 62.100 0.063 0.000 1.026 5 T CB -0.199 68.695 68.868 0.043 0.000 1.032 5 T HN 1.148 nan 8.240 nan 0.000 0.485 6 E N 0.198 120.508 120.200 0.183 0.000 2.416 6 E HA 0.459 4.811 4.350 0.003 0.000 0.280 6 E C -1.744 175.030 176.600 0.290 0.000 1.055 6 E CA -1.182 55.343 56.400 0.209 0.000 0.825 6 E CB 0.755 30.524 29.700 0.116 0.000 1.312 6 E HN 0.040 nan 8.360 nan 0.000 0.452 7 L N 2.872 124.177 121.223 0.136 0.000 2.401 7 L HA 0.405 4.747 4.340 0.003 0.000 0.283 7 L C 0.880 177.652 176.870 -0.163 0.000 1.151 7 L CA 0.751 55.442 54.840 -0.248 0.000 0.942 7 L CB 0.326 42.161 42.059 -0.372 0.000 1.283 7 L HN 0.847 nan 8.230 nan 0.000 0.442 8 G N 4.774 113.579 108.800 0.009 0.000 2.394 8 G HA2 -0.074 3.888 3.960 0.003 0.000 0.214 8 G HA3 -0.074 3.888 3.960 0.003 0.000 0.214 8 G C 0.000 174.981 174.900 0.134 0.000 1.176 8 G CA 1.073 46.343 45.100 0.284 0.000 0.786 8 G HN 0.649 nan 8.290 nan 0.000 0.533 9 Y N -2.467 117.873 120.300 0.068 0.000 2.625 9 Y HA 0.754 5.305 4.550 0.003 0.000 0.338 9 Y C -1.240 174.638 175.900 -0.037 0.000 1.123 9 Y CA -1.816 56.289 58.100 0.009 0.000 1.046 9 Y CB 1.128 39.636 38.460 0.080 0.000 1.299 9 Y HN -0.064 nan 8.280 nan 0.000 0.464 10 L N 1.742 123.091 121.223 0.211 0.000 2.370 10 L HA 0.844 5.186 4.340 0.003 0.000 0.266 10 L C -0.044 176.812 176.870 -0.023 0.000 1.002 10 L CA -1.218 53.654 54.840 0.052 0.000 0.818 10 L CB 2.468 44.505 42.059 -0.036 0.000 1.325 10 L HN 1.029 nan 8.230 nan 0.000 0.418 11 G N 2.603 111.106 108.800 -0.494 0.000 2.372 11 G HA2 0.718 4.680 3.960 0.003 0.000 0.323 11 G HA3 0.718 4.680 3.960 0.003 0.000 0.323 11 G C -1.052 173.581 174.900 -0.445 0.000 1.152 11 G CA -0.396 44.194 45.100 -0.849 0.000 0.906 11 G HN 0.352 nan 8.290 nan 0.000 0.460 12 L N 1.363 122.480 121.223 -0.178 0.000 2.365 12 L HA 0.445 4.787 4.340 0.003 0.000 0.273 12 L C 0.131 176.984 176.870 -0.029 0.000 1.000 12 L CA -0.841 53.950 54.840 -0.081 0.000 0.819 12 L CB 2.382 44.392 42.059 -0.083 0.000 1.284 12 L HN 0.381 nan 8.230 nan 0.000 0.418 13 S N 2.286 117.991 115.700 0.008 0.000 2.452 13 S HA 0.549 5.021 4.470 0.003 0.000 0.284 13 S C -0.242 174.395 174.600 0.062 0.000 1.171 13 S CA -0.596 57.627 58.200 0.039 0.000 1.064 13 S CB 1.157 64.377 63.200 0.034 0.000 0.967 13 S HN 0.417 nan 8.310 nan 0.000 0.484 14 V N 1.617 121.550 119.914 0.033 0.000 2.914 14 V HA 0.644 4.766 4.120 0.003 0.000 0.314 14 V C 0.422 176.582 176.094 0.110 0.000 1.084 14 V CA -0.648 61.702 62.300 0.083 0.000 0.963 14 V CB 1.895 33.669 31.823 -0.082 0.000 1.025 14 V HN 0.621 nan 8.190 nan 0.000 0.432 15 S N 1.607 117.400 115.700 0.154 0.000 2.470 15 S HA 0.177 4.649 4.470 0.003 0.000 0.222 15 S C 0.771 175.432 174.600 0.102 0.000 1.024 15 S CA 0.681 58.945 58.200 0.106 0.000 0.931 15 S CB -0.245 63.009 63.200 0.090 0.000 0.791 15 S HN 0.879 nan 8.310 nan 0.000 0.513 16 N N 0.987 119.782 118.700 0.157 0.000 2.609 16 N HA 0.315 5.057 4.740 0.003 0.000 0.268 16 N C 0.338 175.971 175.510 0.205 0.000 1.106 16 N CA -0.108 53.018 53.050 0.127 0.000 0.823 16 N CB 0.680 39.202 38.487 0.058 0.000 1.263 16 N HN 0.096 nan 8.380 nan 0.000 0.533 17 L N 1.090 122.396 121.223 0.139 0.000 2.017 17 L HA -0.141 4.200 4.340 0.003 0.000 0.208 17 L C 1.159 178.116 176.870 0.145 0.000 1.073 17 L CA 1.166 56.088 54.840 0.137 0.000 0.745 17 L CB -0.030 42.061 42.059 0.053 0.000 0.894 17 L HN 0.418 nan 8.230 nan 0.000 0.432 18 D N 0.178 120.630 120.400 0.086 0.000 2.149 18 D HA -0.168 4.474 4.640 0.003 0.000 0.198 18 D C 2.173 178.503 176.300 0.049 0.000 0.990 18 D CA 1.494 55.529 54.000 0.060 0.000 0.839 18 D CB -0.029 40.790 40.800 0.033 0.000 0.948 18 D HN 0.321 nan 8.370 nan 0.000 0.460 19 A N -0.276 122.556 122.820 0.020 0.000 1.969 19 A HA -0.129 4.193 4.320 0.003 0.000 0.218 19 A C 2.107 179.617 177.584 -0.123 0.000 1.169 19 A CA 0.859 52.848 52.037 -0.081 0.000 0.635 19 A CB -1.029 17.872 19.000 -0.165 0.000 0.810 19 A HN 0.279 nan 8.150 nan 0.000 0.445 20 W N 0.024 121.287 121.300 -0.061 0.000 2.418 20 W HA -0.046 4.616 4.660 0.003 0.000 0.292 20 W C 2.611 179.134 176.519 0.006 0.000 1.213 20 W CA 1.248 58.559 57.345 -0.057 0.000 1.283 20 W CB -0.038 29.377 29.460 -0.075 0.000 1.119 20 W HN 0.245 nan 8.180 nan 0.000 0.542 21 R N 0.067 120.704 120.500 0.227 0.000 2.070 21 R HA -0.164 4.178 4.340 0.003 0.000 0.233 21 R C 1.613 177.978 176.300 0.108 0.000 1.137 21 R CA 1.739 57.930 56.100 0.151 0.000 0.945 21 R CB -0.929 29.431 30.300 0.101 0.000 0.845 21 R HN 0.112 nan 8.270 nan 0.000 0.430 22 D N -0.150 120.293 120.400 0.072 0.000 2.158 22 D HA -0.205 4.437 4.640 0.003 0.000 0.197 22 D C 1.632 177.966 176.300 0.057 0.000 0.995 22 D CA 1.338 55.366 54.000 0.046 0.000 0.846 22 D CB -0.228 40.582 40.800 0.017 0.000 0.941 22 D HN 0.252 nan 8.370 nan 0.000 0.456 23 Y N 0.912 121.143 120.300 -0.116 0.000 2.177 23 Y HA 0.115 4.667 4.550 0.003 0.000 0.291 23 Y C 2.276 178.134 175.900 -0.070 0.000 1.117 23 Y CA 1.525 59.510 58.100 -0.192 0.000 1.114 23 Y CB -0.366 37.793 38.460 -0.502 0.000 1.017 23 Y HN -0.077 nan 8.280 nan 0.000 0.505 24 A N 0.240 123.092 122.820 0.053 0.000 1.897 24 A HA 0.059 4.380 4.320 0.003 0.000 0.215 24 A C 2.236 179.926 177.584 0.176 0.000 1.181 24 A CA 1.640 53.764 52.037 0.145 0.000 0.620 24 A CB -1.300 17.940 19.000 0.400 0.000 0.821 24 A HN 0.572 nan 8.150 nan 0.000 0.443 25 A N -0.626 122.281 122.820 0.145 0.000 1.844 25 A HA 0.316 4.638 4.320 0.003 0.000 0.212 25 A C 2.418 180.049 177.584 0.080 0.000 1.221 25 A CA 1.456 53.565 52.037 0.120 0.000 0.607 25 A CB -1.449 17.605 19.000 0.090 0.000 0.878 25 A HN 0.691 nan 8.150 nan 0.000 0.451 26 G N -0.277 108.556 108.800 0.055 0.000 2.450 26 G HA2 -0.141 3.821 3.960 0.003 0.000 0.220 26 G HA3 -0.141 3.821 3.960 0.003 0.000 0.220 26 G C 1.438 176.376 174.900 0.063 0.000 1.130 26 G CA 1.379 46.506 45.100 0.045 0.000 0.760 26 G HN 0.459 nan 8.290 nan 0.000 0.557 27 I N -0.521 120.068 120.570 0.032 0.000 2.900 27 I HA 0.093 4.264 4.170 0.003 0.000 0.251 27 I C 2.435 178.631 176.117 0.131 0.000 1.102 27 I CA 0.204 61.538 61.300 0.055 0.000 1.457 27 I CB -0.004 37.952 38.000 -0.072 0.000 1.285 27 I HN -0.006 nan 8.210 nan 0.000 0.459 28 M N 0.337 120.002 119.600 0.108 0.000 2.419 28 M HA 0.146 4.628 4.480 0.003 0.000 0.264 28 M C 1.643 178.239 176.300 0.494 0.000 1.082 28 M CA 1.185 56.684 55.300 0.332 0.000 1.119 28 M CB -1.069 31.731 32.600 0.332 0.000 1.398 28 M HN 0.510 nan 8.290 nan 0.000 0.453 29 G N 0.446 109.448 108.800 0.336 0.000 2.157 29 G HA2 -0.221 3.741 3.960 0.003 0.000 0.239 29 G HA3 -0.221 3.741 3.960 0.003 0.000 0.239 29 G C 0.299 175.517 174.900 0.530 0.000 0.982 29 G CA 0.086 45.386 45.100 0.333 0.000 0.650 29 G HN 0.392 nan 8.290 nan 0.000 0.527 30 M N 0.191 120.080 119.600 0.483 0.000 2.207 30 M HA 0.276 4.757 4.480 0.003 0.000 0.311 30 M C 0.732 177.193 176.300 0.269 0.000 1.127 30 M CA 0.385 55.927 55.300 0.404 0.000 1.181 30 M CB 0.584 33.328 32.600 0.239 0.000 1.409 30 M HN 0.303 nan 8.290 nan 0.000 0.461 31 Q N 1.517 121.479 119.800 0.270 0.000 2.290 31 Q HA 0.407 4.749 4.340 0.003 0.000 0.259 31 Q C -1.551 174.518 176.000 0.115 0.000 0.941 31 Q CA -0.615 55.247 55.803 0.099 0.000 0.912 31 Q CB 1.294 30.045 28.738 0.021 0.000 1.244 31 Q HN 0.554 nan 8.270 nan 0.000 0.441 32 V N 4.643 124.606 119.914 0.083 0.000 2.508 32 V HA 0.209 4.331 4.120 0.003 0.000 0.281 32 V C -0.220 175.920 176.094 0.077 0.000 1.041 32 V CA -0.295 62.058 62.300 0.088 0.000 1.016 32 V CB 1.242 33.111 31.823 0.077 0.000 0.984 32 V HN 0.585 nan 8.190 nan 0.000 0.478 33 V N 4.177 124.148 119.914 0.096 0.000 2.444 33 V HA 0.466 4.587 4.120 0.003 0.000 0.294 33 V C -0.663 175.539 176.094 0.180 0.000 1.022 33 V CA -0.532 61.823 62.300 0.092 0.000 0.850 33 V CB 1.906 33.709 31.823 -0.033 0.000 0.992 33 V HN 0.924 nan 8.190 nan 0.000 0.426 34 D N 2.836 123.321 120.400 0.142 0.000 2.505 34 D HA 0.368 5.010 4.640 0.003 0.000 0.250 34 D C -0.229 176.156 176.300 0.141 0.000 1.164 34 D CA -0.370 53.714 54.000 0.139 0.000 0.870 34 D CB 1.815 42.659 40.800 0.073 0.000 1.160 34 D HN 0.454 nan 8.370 nan 0.000 0.549 35 D N 2.452 122.970 120.400 0.195 0.000 2.388 35 D HA 0.244 4.885 4.640 0.003 0.000 0.221 35 D C 1.445 177.802 176.300 0.095 0.000 1.133 35 D CA 0.382 54.471 54.000 0.149 0.000 0.831 35 D CB 0.543 41.449 40.800 0.176 0.000 0.962 35 D HN 0.734 nan 8.370 nan 0.000 0.502 36 G N 1.221 110.066 108.800 0.076 0.000 2.175 36 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 36 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 36 G C 0.151 175.070 174.900 0.033 0.000 0.982 36 G CA -0.336 44.790 45.100 0.044 0.000 0.641 36 G HN 0.359 nan 8.290 nan 0.000 0.527 37 E N 0.932 121.155 120.200 0.039 0.000 2.384 37 E HA 0.350 4.702 4.350 0.003 0.000 0.266 37 E C 1.070 177.664 176.600 -0.010 0.000 1.012 37 E CA 0.278 56.686 56.400 0.014 0.000 0.901 37 E CB 0.471 30.177 29.700 0.009 0.000 0.967 37 E HN 0.464 nan 8.360 nan 0.000 0.435 38 D N 1.756 122.152 120.400 -0.006 0.000 2.347 38 D HA -0.154 4.487 4.640 0.003 0.000 0.215 38 D C 0.544 176.835 176.300 -0.016 0.000 0.976 38 D CA 0.630 54.626 54.000 -0.006 0.000 0.884 38 D CB 0.107 40.909 40.800 0.003 0.000 0.915 38 D HN 0.457 nan 8.370 nan 0.000 0.526 39 D N -0.470 119.912 120.400 -0.030 0.000 2.500 39 D HA 0.040 4.682 4.640 0.003 0.000 0.217 39 D C 0.396 176.641 176.300 -0.092 0.000 1.159 39 D CA -0.403 53.581 54.000 -0.027 0.000 0.828 39 D CB 0.212 41.023 40.800 0.018 0.000 1.039 39 D HN 0.378 nan 8.370 nan 0.000 0.512 40 R N 0.204 120.596 120.500 -0.181 0.000 2.663 40 R HA 0.665 5.007 4.340 0.003 0.000 0.267 40 R C -1.111 174.949 176.300 -0.400 0.000 1.038 40 R CA -0.990 54.881 56.100 -0.381 0.000 0.886 40 R CB 1.211 31.128 30.300 -0.639 0.000 1.249 40 R HN 0.070 nan 8.270 nan 0.000 0.463 41 I N -2.110 118.168 120.570 -0.488 0.000 3.322 41 I HA 0.665 4.837 4.170 0.003 0.000 0.313 41 I C -1.486 174.256 176.117 -0.625 0.000 1.129 41 I CA -1.568 59.481 61.300 -0.419 0.000 0.963 41 I CB 2.268 40.185 38.000 -0.137 0.000 1.273 41 I HN 0.598 nan 8.210 nan 0.000 0.473 42 Y N 1.338 121.579 120.300 -0.098 0.000 2.477 42 Y HA 0.675 5.227 4.550 0.003 0.000 0.347 42 Y C -0.771 175.115 175.900 -0.025 0.000 0.981 42 Y CA -0.788 57.249 58.100 -0.105 0.000 1.033 42 Y CB 2.128 40.498 38.460 -0.150 0.000 1.245 42 Y HN 0.295 nan 8.280 nan 0.000 0.455 43 L N 3.864 125.192 121.223 0.175 0.000 2.287 43 L HA 0.588 4.930 4.340 0.003 0.000 0.287 43 L C -0.193 176.774 176.870 0.162 0.000 1.022 43 L CA -0.634 54.304 54.840 0.163 0.000 0.814 43 L CB 1.571 43.732 42.059 0.170 0.000 1.217 43 L HN 0.572 nan 8.230 nan 0.000 0.420 44 R N 3.432 124.029 120.500 0.162 0.000 2.532 44 R HA 0.567 4.908 4.340 0.003 0.000 0.295 44 R C 0.045 176.460 176.300 0.191 0.000 0.968 44 R CA -0.440 55.762 56.100 0.170 0.000 0.916 44 R CB 1.459 31.878 30.300 0.198 0.000 1.124 44 R HN 0.722 nan 8.270 nan 0.000 0.463 45 M N 1.647 121.218 119.600 -0.049 0.000 2.279 45 M HA 0.165 4.646 4.480 0.003 0.000 0.299 45 M C -0.768 175.142 176.300 -0.650 0.000 0.970 45 M CA -0.069 54.986 55.300 -0.410 0.000 1.065 45 M CB 0.824 33.014 32.600 -0.683 0.000 1.669 45 M HN 0.639 nan 8.290 nan 0.000 0.582 46 D N -1.711 118.490 120.400 -0.331 0.000 3.376 46 D HA 0.196 4.838 4.640 0.003 0.000 0.344 46 D C 0.354 176.710 176.300 0.093 0.000 1.428 46 D CA -0.691 53.173 54.000 -0.226 0.000 0.949 46 D CB 0.403 41.079 40.800 -0.206 0.000 1.451 46 D HN -0.224 nan 8.370 nan 0.000 0.578 47 R N -1.351 119.244 120.500 0.158 0.000 2.117 47 R HA -0.031 4.311 4.340 0.003 0.000 0.243 47 R C 0.110 176.604 176.300 0.324 0.000 1.143 47 R CA 0.897 57.145 56.100 0.247 0.000 0.968 47 R CB -0.329 30.120 30.300 0.249 0.000 0.863 47 R HN 0.335 nan 8.270 nan 0.000 0.444 48 W N 0.748 122.067 121.300 0.032 0.000 2.231 48 W HA -0.068 4.593 4.660 0.003 0.000 0.341 48 W C 1.643 178.181 176.519 0.031 0.000 1.298 48 W CA 0.004 57.359 57.345 0.018 0.000 1.266 48 W CB -0.176 29.265 29.460 -0.032 0.000 1.172 48 W HN 0.210 nan 8.180 nan 0.000 0.568 49 H N 1.135 120.283 119.070 0.131 0.000 2.357 49 H HA -0.204 4.354 4.556 0.003 0.000 0.296 49 H C 0.749 176.181 175.328 0.173 0.000 1.108 49 H CA 2.712 58.811 56.048 0.085 0.000 1.273 49 H CB 0.052 29.811 29.762 -0.005 0.000 1.367 49 H HN 0.395 nan 8.280 nan 0.000 0.498 50 H N -3.755 115.381 119.070 0.111 0.000 3.042 50 H HA 0.367 4.925 4.556 0.003 0.000 0.346 50 H C -0.123 175.339 175.328 0.224 0.000 1.294 50 H CA -0.997 55.106 56.048 0.092 0.000 1.141 50 H CB 1.003 30.819 29.762 0.089 0.000 1.872 50 H HN 0.061 nan 8.280 nan 0.000 0.541 51 R N 0.864 121.466 120.500 0.169 0.000 2.316 51 R HA 0.436 4.778 4.340 0.003 0.000 0.201 51 R C 0.258 176.686 176.300 0.214 0.000 0.888 51 R CA 0.152 56.298 56.100 0.077 0.000 1.041 51 R CB 0.817 31.030 30.300 -0.145 0.000 1.115 51 R HN 0.564 nan 8.270 nan 0.000 0.559 52 I N 1.060 121.793 120.570 0.271 0.000 2.582 52 I HA 0.310 4.482 4.170 0.003 0.000 0.292 52 I C -0.697 175.523 176.117 0.172 0.000 1.066 52 I CA -1.164 60.253 61.300 0.195 0.000 1.053 52 I CB 2.962 41.022 38.000 0.099 0.000 1.241 52 I HN -0.389 nan 8.210 nan 0.000 0.421 53 V N 6.633 126.573 119.914 0.042 0.000 2.398 53 V HA 0.425 4.547 4.120 0.003 0.000 0.286 53 V C -0.105 175.812 176.094 -0.294 0.000 1.026 53 V CA -0.563 61.607 62.300 -0.217 0.000 0.868 53 V CB 1.576 33.277 31.823 -0.203 0.000 0.982 53 V HN 0.451 nan 8.190 nan 0.000 0.443 54 L N 5.155 126.127 121.223 -0.418 0.000 2.262 54 L HA 0.502 4.843 4.340 0.003 0.000 0.288 54 L C -0.061 176.581 176.870 -0.381 0.000 1.035 54 L CA -0.413 54.210 54.840 -0.361 0.000 0.820 54 L CB 0.491 42.337 42.059 -0.354 0.000 1.204 54 L HN 0.613 nan 8.230 nan 0.000 0.424 55 H N 3.202 122.156 119.070 -0.193 0.000 2.652 55 H HA 0.258 4.815 4.556 0.003 0.000 0.298 55 H C 0.094 175.370 175.328 -0.087 0.000 1.076 55 H CA -0.532 55.443 56.048 -0.122 0.000 1.360 55 H CB 1.789 31.515 29.762 -0.059 0.000 1.421 55 H HN 0.698 nan 8.280 nan 0.000 0.464 56 A N 3.353 126.177 122.820 0.006 0.000 2.785 56 A HA -0.023 4.299 4.320 0.003 0.000 0.294 56 A C 0.863 178.474 177.584 0.045 0.000 1.597 56 A CA 0.052 52.098 52.037 0.015 0.000 1.283 56 A CB -0.420 18.577 19.000 -0.005 0.000 1.088 56 A HN 0.687 nan 8.150 nan 0.000 0.568 57 D N 1.257 121.690 120.400 0.055 0.000 2.457 57 D HA 0.225 4.867 4.640 0.003 0.000 0.254 57 D C 1.433 177.761 176.300 0.046 0.000 1.097 57 D CA 1.476 55.508 54.000 0.054 0.000 0.870 57 D CB 0.396 41.231 40.800 0.058 0.000 1.253 57 D HN 0.839 nan 8.370 nan 0.000 0.500 58 G N 0.556 109.388 108.800 0.053 0.000 2.195 58 G HA2 -0.227 3.735 3.960 0.003 0.000 0.246 58 G HA3 -0.227 3.735 3.960 0.003 0.000 0.246 58 G C 0.461 175.398 174.900 0.061 0.000 0.984 58 G CA 0.742 45.874 45.100 0.053 0.000 0.633 58 G HN 0.546 nan 8.290 nan 0.000 0.525 59 S N -0.386 115.354 115.700 0.066 0.000 2.707 59 S HA 0.633 5.105 4.470 0.003 0.000 0.276 59 S C -0.501 174.169 174.600 0.118 0.000 1.179 59 S CA 0.122 58.368 58.200 0.077 0.000 0.992 59 S CB 1.392 64.628 63.200 0.060 0.000 1.030 59 S HN 0.133 nan 8.310 nan 0.000 0.554 60 D N 1.479 121.969 120.400 0.150 0.000 2.945 60 D HA 0.390 5.032 4.640 0.003 0.000 0.340 60 D C -1.308 175.184 176.300 0.321 0.000 1.240 60 D CA -0.205 53.946 54.000 0.251 0.000 0.749 60 D CB 0.608 41.554 40.800 0.244 0.000 1.217 60 D HN 0.457 nan 8.370 nan 0.000 0.514 61 D N -0.024 120.513 120.400 0.229 0.000 2.752 61 D HA 0.279 4.921 4.640 0.003 0.000 0.313 61 D C -0.947 175.370 176.300 0.029 0.000 1.225 61 D CA -0.653 53.405 54.000 0.097 0.000 0.976 61 D CB 2.081 42.889 40.800 0.013 0.000 1.443 61 D HN -0.025 nan 8.370 nan 0.000 0.515 62 L N 0.901 122.036 121.223 -0.147 0.000 2.456 62 L HA 0.489 4.831 4.340 0.003 0.000 0.272 62 L C 0.626 177.451 176.870 -0.075 0.000 1.189 62 L CA 0.660 55.417 54.840 -0.139 0.000 0.846 62 L CB 0.854 42.788 42.059 -0.207 0.000 1.111 62 L HN 0.516 nan 8.230 nan 0.000 0.475 63 A N 4.231 126.984 122.820 -0.112 0.000 1.970 63 A HA 0.317 4.639 4.320 0.003 0.000 0.204 63 A C -0.412 177.213 177.584 0.069 0.000 1.325 63 A CA 0.855 52.855 52.037 -0.063 0.000 0.767 63 A CB -0.048 18.861 19.000 -0.151 0.000 0.949 63 A HN 0.831 nan 8.150 nan 0.000 0.481 64 Y N -2.651 117.670 120.300 0.034 0.000 2.592 64 Y HA 0.739 5.291 4.550 0.003 0.000 0.334 64 Y C -1.243 174.685 175.900 0.046 0.000 1.136 64 Y CA -1.796 56.335 58.100 0.052 0.000 1.042 64 Y CB 0.559 39.067 38.460 0.079 0.000 1.325 64 Y HN -0.019 nan 8.280 nan 0.000 0.457 65 I N 2.356 123.034 120.570 0.181 0.000 2.389 65 I HA 0.636 4.808 4.170 0.003 0.000 0.288 65 I C 0.153 176.169 176.117 -0.167 0.000 0.999 65 I CA -0.924 60.337 61.300 -0.065 0.000 1.129 65 I CB 2.035 39.993 38.000 -0.071 0.000 1.288 65 I HN 0.966 nan 8.210 nan 0.000 0.444 66 G N 5.737 114.223 108.800 -0.523 0.000 2.384 66 G HA2 0.464 4.425 3.960 0.003 0.000 0.316 66 G HA3 0.464 4.425 3.960 0.003 0.000 0.316 66 G C -1.543 173.107 174.900 -0.417 0.000 1.160 66 G CA -0.313 44.320 45.100 -0.778 0.000 0.936 66 G HN 0.518 nan 8.290 nan 0.000 0.455 67 W N 1.866 123.260 121.300 0.157 0.000 2.433 67 W HA 0.534 5.196 4.660 0.003 0.000 0.315 67 W C 0.759 177.189 176.519 -0.148 0.000 1.087 67 W CA -0.982 56.420 57.345 0.096 0.000 1.205 67 W CB 1.500 31.003 29.460 0.072 0.000 1.288 67 W HN 0.306 nan 8.180 nan 0.000 0.504 68 R N 2.561 122.984 120.500 -0.128 0.000 2.404 68 R HA 0.582 4.923 4.340 0.003 0.000 0.291 68 R C -0.387 175.746 176.300 -0.278 0.000 1.025 68 R CA -0.452 55.200 56.100 -0.747 0.000 0.991 68 R CB 0.955 31.017 30.300 -0.397 0.000 1.053 68 R HN 0.506 nan 8.270 nan 0.000 0.479 69 V N 0.235 119.976 119.914 -0.287 0.000 3.113 69 V HA 0.636 4.758 4.120 0.003 0.000 0.316 69 V C 0.701 176.755 176.094 -0.066 0.000 1.125 69 V CA -0.189 62.046 62.300 -0.109 0.000 1.026 69 V CB 1.428 33.209 31.823 -0.071 0.000 1.080 69 V HN 0.908 nan 8.190 nan 0.000 0.444 70 A N 0.866 123.656 122.820 -0.050 0.000 1.898 70 A HA 0.579 4.901 4.320 0.003 0.000 0.216 70 A C 1.320 178.869 177.584 -0.057 0.000 1.181 70 A CA 1.656 53.672 52.037 -0.035 0.000 0.620 70 A CB -0.804 18.170 19.000 -0.043 0.000 0.819 70 A HN 2.110 nan 8.150 nan 0.000 0.442 71 G N -3.363 105.332 108.800 -0.174 0.000 2.554 71 G HA2 0.434 4.396 3.960 0.003 0.000 0.306 71 G HA3 0.434 4.396 3.960 0.003 0.000 0.306 71 G C -2.581 171.822 174.900 -0.828 0.000 1.320 71 G CA 0.176 44.983 45.100 -0.489 0.000 0.800 71 G HN -0.139 nan 8.290 nan 0.000 0.481 72 P HA -0.015 nan 4.420 nan 0.000 0.217 72 P C 1.973 179.083 177.300 -0.317 0.000 1.151 72 P CA 1.036 63.654 63.100 -0.805 0.000 0.828 72 P CB 0.162 31.541 31.700 -0.536 0.000 0.788 73 V N 0.785 120.545 119.914 -0.257 0.000 2.295 73 V HA -0.219 3.903 4.120 0.003 0.000 0.246 73 V C 2.489 178.506 176.094 -0.129 0.000 1.049 73 V CA 2.154 64.365 62.300 -0.148 0.000 1.024 73 V CB -1.454 30.297 31.823 -0.119 0.000 0.648 73 V HN 0.083 nan 8.190 nan 0.000 0.447 74 E N 0.089 120.199 120.200 -0.149 0.000 2.106 74 E HA -0.188 4.163 4.350 0.003 0.000 0.192 74 E C 1.924 178.462 176.600 -0.104 0.000 0.984 74 E CA 0.900 57.230 56.400 -0.116 0.000 0.806 74 E CB -0.449 29.186 29.700 -0.110 0.000 0.750 74 E HN 0.412 nan 8.360 nan 0.000 0.458 75 L N 1.265 122.427 121.223 -0.102 0.000 2.017 75 L HA -0.187 4.155 4.340 0.003 0.000 0.208 75 L C 1.153 177.982 176.870 -0.068 0.000 1.073 75 L CA 1.971 56.785 54.840 -0.043 0.000 0.745 75 L CB -0.509 41.592 42.059 0.071 0.000 0.894 75 L HN -0.000 nan 8.230 nan 0.000 0.432 76 D N -0.450 119.910 120.400 -0.065 0.000 2.144 76 D HA -0.176 4.466 4.640 0.003 0.000 0.199 76 D C 2.122 178.374 176.300 -0.080 0.000 0.984 76 D CA 1.342 55.307 54.000 -0.058 0.000 0.834 76 D CB -0.028 40.750 40.800 -0.037 0.000 0.955 76 D HN 0.524 nan 8.370 nan 0.000 0.465 77 E N -0.217 119.932 120.200 -0.085 0.000 2.072 77 E HA -0.125 4.227 4.350 0.003 0.000 0.191 77 E C 1.921 178.453 176.600 -0.113 0.000 0.985 77 E CA 0.228 56.577 56.400 -0.085 0.000 0.801 77 E CB -0.012 29.641 29.700 -0.078 0.000 0.750 77 E HN 0.086 nan 8.360 nan 0.000 0.452 78 L N 1.029 122.172 121.223 -0.134 0.000 2.046 78 L HA -0.091 4.250 4.340 0.003 0.000 0.208 78 L C 2.204 178.923 176.870 -0.252 0.000 1.077 78 L CA 1.942 56.677 54.840 -0.175 0.000 0.747 78 L CB -0.892 41.068 42.059 -0.164 0.000 0.896 78 L HN 0.032 nan 8.230 nan 0.000 0.432 79 A N -1.026 121.613 122.820 -0.302 0.000 1.933 79 A HA -0.243 4.079 4.320 0.003 0.000 0.218 79 A C 2.252 179.607 177.584 -0.382 0.000 1.175 79 A CA 1.705 53.401 52.037 -0.568 0.000 0.628 79 A CB -0.588 18.121 19.000 -0.484 0.000 0.814 79 A HN 0.496 nan 8.150 nan 0.000 0.444 80 E N -0.008 120.096 120.200 -0.159 0.000 2.106 80 E HA -0.179 4.173 4.350 0.003 0.000 0.192 80 E C 2.143 178.714 176.600 -0.047 0.000 0.984 80 E CA 1.580 57.951 56.400 -0.049 0.000 0.806 80 E CB -0.280 29.402 29.700 -0.030 0.000 0.750 80 E HN 0.718 nan 8.360 nan 0.000 0.458 81 Q N -0.333 119.410 119.800 -0.094 0.000 2.084 81 Q HA -0.121 4.220 4.340 0.003 0.000 0.202 81 Q C 2.308 178.268 176.000 -0.066 0.000 0.978 81 Q CA 1.349 57.102 55.803 -0.083 0.000 0.844 81 Q CB -0.105 28.564 28.738 -0.116 0.000 0.898 81 Q HN 0.346 nan 8.270 nan 0.000 0.426 82 L N 0.597 121.749 121.223 -0.118 0.000 2.017 82 L HA -0.225 4.117 4.340 0.003 0.000 0.208 82 L C 2.573 179.543 176.870 0.167 0.000 1.073 82 L CA 1.290 56.110 54.840 -0.033 0.000 0.745 82 L CB -0.446 41.490 42.059 -0.204 0.000 0.894 82 L HN 0.181 nan 8.230 nan 0.000 0.432 83 K N 0.249 120.805 120.400 0.260 0.000 2.026 83 K HA -0.201 4.121 4.320 0.003 0.000 0.208 83 K C 1.940 178.623 176.600 0.138 0.000 1.048 83 K CA 1.729 58.206 56.287 0.317 0.000 0.929 83 K CB 0.012 32.709 32.500 0.329 0.000 0.713 83 K HN 0.222 nan 8.250 nan 0.000 0.439 84 N N 0.724 119.471 118.700 0.079 0.000 2.061 84 N HA -0.177 4.565 4.740 0.003 0.000 0.193 84 N C 1.512 177.043 175.510 0.036 0.000 1.030 84 N CA 1.728 54.802 53.050 0.040 0.000 0.856 84 N CB -0.439 38.056 38.487 0.012 0.000 1.023 84 N HN 0.314 nan 8.380 nan 0.000 0.424 85 A N -0.608 122.234 122.820 0.036 0.000 2.168 85 A HA 0.334 4.656 4.320 0.003 0.000 0.215 85 A C 1.494 179.110 177.584 0.053 0.000 1.152 85 A CA 1.083 53.141 52.037 0.034 0.000 0.716 85 A CB -0.527 18.485 19.000 0.021 0.000 0.794 85 A HN 0.406 nan 8.150 nan 0.000 0.465 86 G N -1.048 107.798 108.800 0.076 0.000 2.136 86 G HA2 -0.213 3.749 3.960 0.003 0.000 0.242 86 G HA3 -0.213 3.749 3.960 0.003 0.000 0.242 86 G C 0.016 174.970 174.900 0.090 0.000 0.989 86 G CA 0.182 45.325 45.100 0.071 0.000 0.682 86 G HN 0.485 nan 8.290 nan 0.000 0.522 87 I N 1.788 122.446 120.570 0.145 0.000 2.352 87 I HA 0.286 4.457 4.170 0.003 0.000 0.290 87 I C -1.732 174.532 176.117 0.245 0.000 1.036 87 I CA -2.220 59.188 61.300 0.181 0.000 1.336 87 I CB 1.078 39.217 38.000 0.232 0.000 1.407 87 I HN -0.127 nan 8.210 nan 0.000 0.497 88 P HA 0.144 nan 4.420 nan 0.000 0.268 88 P C -0.999 176.424 177.300 0.205 0.000 1.204 88 P CA 0.196 63.337 63.100 0.068 0.000 0.768 88 P CB 0.256 31.977 31.700 0.035 0.000 0.842 89 F N -0.956 119.033 119.950 0.065 0.000 2.668 89 F HA 0.633 5.162 4.527 0.003 0.000 0.309 89 F C -1.029 174.805 175.800 0.057 0.000 1.117 89 F CA -1.323 56.719 58.000 0.070 0.000 0.951 89 F CB 1.712 40.754 39.000 0.070 0.000 1.323 89 F HN 0.206 nan 8.300 nan 0.000 0.451 90 E N 1.700 122.053 120.200 0.255 0.000 2.210 90 E HA 0.553 4.905 4.350 0.003 0.000 0.266 90 E C -1.733 175.020 176.600 0.256 0.000 0.883 90 E CA -0.989 55.502 56.400 0.150 0.000 0.761 90 E CB 2.345 32.098 29.700 0.088 0.000 1.156 90 E HN 0.690 nan 8.360 nan 0.000 0.412 91 V N 3.864 123.913 119.914 0.225 0.000 2.405 91 V HA 0.261 4.383 4.120 0.003 0.000 0.264 91 V C 0.571 176.733 176.094 0.115 0.000 1.048 91 V CA -0.196 62.220 62.300 0.193 0.000 0.966 91 V CB 0.365 32.300 31.823 0.188 0.000 1.015 91 V HN 0.762 nan 8.190 nan 0.000 0.477 92 A N 5.035 127.916 122.820 0.101 0.000 2.386 92 A HA 0.541 4.863 4.320 0.003 0.000 0.248 92 A C 0.870 178.481 177.584 0.046 0.000 1.082 92 A CA 0.009 52.083 52.037 0.060 0.000 0.789 92 A CB 0.282 19.310 19.000 0.047 0.000 1.025 92 A HN 1.037 nan 8.150 nan 0.000 0.490 93 S N 1.049 116.766 115.700 0.028 0.000 2.589 93 S HA 0.110 4.582 4.470 0.003 0.000 0.265 93 S C 0.382 174.988 174.600 0.009 0.000 1.342 93 S CA 0.145 58.357 58.200 0.019 0.000 1.005 93 S CB 0.503 63.709 63.200 0.011 0.000 0.909 93 S HN 0.616 nan 8.310 nan 0.000 0.555 94 D N 1.665 122.069 120.400 0.007 0.000 2.133 94 D HA -0.116 4.526 4.640 0.003 0.000 0.195 94 D C 2.152 178.440 176.300 -0.019 0.000 0.997 94 D CA 2.055 56.052 54.000 -0.006 0.000 0.840 94 D CB -0.826 39.972 40.800 -0.002 0.000 0.947 94 D HN 0.741 nan 8.370 nan 0.000 0.452 95 A N 0.570 123.382 122.820 -0.014 0.000 2.015 95 A HA -0.153 4.169 4.320 0.003 0.000 0.219 95 A C 1.745 179.314 177.584 -0.025 0.000 1.163 95 A CA 1.457 53.482 52.037 -0.019 0.000 0.646 95 A CB -0.192 18.800 19.000 -0.012 0.000 0.806 95 A HN 0.035 nan 8.150 nan 0.000 0.448 96 D N 0.107 120.494 120.400 -0.021 0.000 2.123 96 D HA 0.027 4.668 4.640 0.003 0.000 0.200 96 D C 2.264 178.537 176.300 -0.044 0.000 0.976 96 D CA 1.375 55.357 54.000 -0.030 0.000 0.831 96 D CB -0.410 40.378 40.800 -0.019 0.000 0.974 96 D HN 0.389 nan 8.370 nan 0.000 0.469 97 A N 1.191 123.988 122.820 -0.038 0.000 1.877 97 A HA -0.073 4.248 4.320 0.003 0.000 0.216 97 A C 2.315 179.849 177.584 -0.084 0.000 1.186 97 A CA 2.271 54.275 52.037 -0.057 0.000 0.620 97 A CB -0.776 18.190 19.000 -0.057 0.000 0.822 97 A HN 0.228 nan 8.150 nan 0.000 0.443 98 A N -0.406 122.371 122.820 -0.072 0.000 1.933 98 A HA -0.204 4.118 4.320 0.003 0.000 0.218 98 A C 2.028 179.561 177.584 -0.085 0.000 1.175 98 A CA 1.842 53.830 52.037 -0.082 0.000 0.628 98 A CB -0.578 18.384 19.000 -0.063 0.000 0.814 98 A HN 0.696 nan 8.150 nan 0.000 0.444 99 E N -0.248 119.914 120.200 -0.064 0.000 2.058 99 E HA -0.223 4.129 4.350 0.003 0.000 0.194 99 E C 1.660 178.222 176.600 -0.062 0.000 0.997 99 E CA 1.083 57.455 56.400 -0.047 0.000 0.801 99 E CB -0.083 29.599 29.700 -0.031 0.000 0.746 99 E HN 0.446 nan 8.360 nan 0.000 0.450 100 R N 0.193 120.627 120.500 -0.110 0.000 2.313 100 R HA 0.059 4.401 4.340 0.003 0.000 0.199 100 R C 0.059 176.252 176.300 -0.178 0.000 0.958 100 R CA 0.110 56.100 56.100 -0.183 0.000 1.047 100 R CB 0.063 30.195 30.300 -0.280 0.000 0.955 100 R HN 0.145 nan 8.270 nan 0.000 0.481 101 R N -0.279 120.132 120.500 -0.147 0.000 3.332 101 R HA -0.110 4.231 4.340 0.003 0.000 0.263 101 R C -0.018 176.159 176.300 -0.205 0.000 1.053 101 R CA 0.908 56.902 56.100 -0.176 0.000 0.705 101 R CB -2.987 27.213 30.300 -0.167 0.000 1.166 101 R HN 0.297 nan 8.270 nan 0.000 0.427 102 V N -4.083 115.721 119.914 -0.183 0.000 3.102 102 V HA 0.565 4.687 4.120 0.003 0.000 0.312 102 V C 1.425 177.402 176.094 -0.195 0.000 1.135 102 V CA -1.144 61.055 62.300 -0.169 0.000 1.022 102 V CB 2.444 34.213 31.823 -0.089 0.000 1.056 102 V HN 0.013 nan 8.190 nan 0.000 0.436 103 L N 1.309 122.343 121.223 -0.314 0.000 2.249 103 L HA 0.556 4.898 4.340 0.003 0.000 0.207 103 L C 1.228 177.847 176.870 -0.419 0.000 1.090 103 L CA 1.401 56.020 54.840 -0.369 0.000 0.802 103 L CB -0.070 41.745 42.059 -0.407 0.000 0.947 103 L HN 0.972 nan 8.230 nan 0.000 0.453 104 G N -0.170 108.260 108.800 -0.617 0.000 2.719 104 G HA2 0.580 4.542 3.960 0.003 0.000 0.298 104 G HA3 0.580 4.542 3.960 0.003 0.000 0.298 104 G C -2.185 172.701 174.900 -0.023 0.000 1.411 104 G CA -0.233 44.713 45.100 -0.257 0.000 0.991 104 G HN -0.157 nan 8.290 nan 0.000 0.509 105 L N 1.597 122.872 121.223 0.087 0.000 2.482 105 L HA 0.797 5.138 4.340 0.003 0.000 0.263 105 L C -1.296 175.662 176.870 0.147 0.000 0.957 105 L CA -0.704 54.223 54.840 0.145 0.000 0.836 105 L CB 2.435 44.553 42.059 0.097 0.000 1.324 105 L HN 0.432 nan 8.230 nan 0.000 0.406 106 V N 4.366 124.381 119.914 0.168 0.000 2.487 106 V HA 0.557 4.679 4.120 0.003 0.000 0.298 106 V C -0.507 175.684 176.094 0.161 0.000 1.028 106 V CA -0.731 61.664 62.300 0.160 0.000 0.860 106 V CB 1.987 33.869 31.823 0.098 0.000 0.991 106 V HN 0.683 nan 8.190 nan 0.000 0.427 107 K N 5.681 126.173 120.400 0.154 0.000 2.244 107 K HA 0.849 5.171 4.320 0.003 0.000 0.260 107 K C -0.745 175.925 176.600 0.117 0.000 0.951 107 K CA -0.459 55.887 56.287 0.098 0.000 0.826 107 K CB 2.020 34.545 32.500 0.042 0.000 1.108 107 K HN 0.651 nan 8.250 nan 0.000 0.433 108 L N -1.184 120.063 121.223 0.039 0.000 2.598 108 L HA 0.637 4.979 4.340 0.003 0.000 0.246 108 L C -1.306 175.428 176.870 -0.227 0.000 1.124 108 L CA -1.097 53.784 54.840 0.069 0.000 1.019 108 L CB 1.439 43.636 42.059 0.230 0.000 1.583 108 L HN 0.511 nan 8.230 nan 0.000 0.386 109 H N -0.742 118.358 119.070 0.050 0.000 2.961 109 H HA 0.544 5.102 4.556 0.003 0.000 0.371 109 H C -1.487 173.648 175.328 -0.322 0.000 1.190 109 H CA -0.530 55.484 56.048 -0.057 0.000 1.138 109 H CB 1.517 31.241 29.762 -0.064 0.000 1.816 109 H HN 0.795 nan 8.280 nan 0.000 0.551 110 D N 1.508 121.706 120.400 -0.337 0.000 2.411 110 D HA 0.113 4.755 4.640 0.003 0.000 0.251 110 D C -1.807 174.129 176.300 -0.605 0.000 1.201 110 D CA -2.252 51.169 54.000 -0.966 0.000 0.996 110 D CB 0.523 40.936 40.800 -0.646 0.000 1.101 110 D HN 0.189 nan 8.370 nan 0.000 0.504 111 P HA 0.066 nan 4.420 nan 0.000 0.222 111 P C 1.189 178.360 177.300 -0.214 0.000 1.147 111 P CA 1.491 64.387 63.100 -0.340 0.000 0.790 111 P CB 0.051 31.585 31.700 -0.277 0.000 0.780 112 G N -1.422 107.259 108.800 -0.198 0.000 3.088 112 G HA2 0.255 4.216 3.960 0.003 0.000 0.212 112 G HA3 0.255 4.216 3.960 0.003 0.000 0.212 112 G C 1.116 175.967 174.900 -0.082 0.000 1.173 112 G CA 0.325 45.353 45.100 -0.120 0.000 0.779 112 G HN 0.370 nan 8.290 nan 0.000 0.540 113 G N -0.189 108.558 108.800 -0.088 0.000 2.162 113 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 113 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 113 G C 0.143 175.092 174.900 0.082 0.000 0.976 113 G CA 0.051 45.125 45.100 -0.042 0.000 0.655 113 G HN 0.618 nan 8.290 nan 0.000 0.533 114 N N 1.965 120.707 118.700 0.071 0.000 2.470 114 N HA 0.466 5.208 4.740 0.003 0.000 0.268 114 N C -2.662 172.950 175.510 0.169 0.000 1.136 114 N CA -1.179 51.942 53.050 0.117 0.000 0.961 114 N CB 0.935 39.477 38.487 0.092 0.000 1.067 114 N HN 0.085 nan 8.380 nan 0.000 0.468 115 P HA 0.030 nan 4.420 nan 0.000 0.262 115 P C -0.937 176.397 177.300 0.057 0.000 1.199 115 P CA 0.326 63.415 63.100 -0.019 0.000 0.763 115 P CB 0.644 32.400 31.700 0.094 0.000 0.790 116 T N 3.594 118.146 114.554 -0.004 0.000 2.879 116 T HA 0.366 4.718 4.350 0.003 0.000 0.290 116 T C -0.587 174.229 174.700 0.193 0.000 0.993 116 T CA -0.687 61.539 62.100 0.210 0.000 0.975 116 T CB 1.315 70.384 68.868 0.334 0.000 0.981 116 T HN 0.285 nan 8.240 nan 0.000 0.439 117 E N 2.329 122.687 120.200 0.264 0.000 2.256 117 E HA 0.628 4.980 4.350 0.003 0.000 0.267 117 E C -0.840 175.977 176.600 0.361 0.000 0.892 117 E CA -0.844 55.709 56.400 0.255 0.000 0.775 117 E CB 2.495 32.335 29.700 0.232 0.000 1.207 117 E HN 0.465 nan 8.360 nan 0.000 0.420 118 I N 3.074 123.839 120.570 0.324 0.000 2.465 118 I HA 0.493 4.664 4.170 0.003 0.000 0.291 118 I C -0.760 175.570 176.117 0.355 0.000 1.014 118 I CA -0.887 60.600 61.300 0.313 0.000 1.093 118 I CB 0.815 38.910 38.000 0.159 0.000 1.267 118 I HN 0.485 nan 8.210 nan 0.000 0.431 119 F N 5.516 125.572 119.950 0.176 0.000 2.662 119 F HA 0.784 5.312 4.527 0.003 0.000 0.312 119 F C -1.513 174.413 175.800 0.209 0.000 1.113 119 F CA -1.075 57.022 58.000 0.161 0.000 0.951 119 F CB 1.382 40.491 39.000 0.181 0.000 1.344 119 F HN 0.425 nan 8.300 nan 0.000 0.462 120 Y N -0.682 119.690 120.300 0.120 0.000 2.609 120 Y HA 0.757 5.309 4.550 0.003 0.000 0.342 120 Y C 0.139 176.135 175.900 0.159 0.000 1.058 120 Y CA -1.824 56.276 58.100 0.001 0.000 1.055 120 Y CB 1.704 40.144 38.460 -0.034 0.000 1.292 120 Y HN 1.565 nan 8.280 nan 0.000 0.476 121 G N 2.308 111.186 108.800 0.130 0.000 2.385 121 G HA2 -0.165 3.797 3.960 0.003 0.000 0.294 121 G HA3 -0.165 3.797 3.960 0.003 0.000 0.294 121 G C -2.725 172.108 174.900 -0.112 0.000 1.070 121 G CA -0.468 44.624 45.100 -0.013 0.000 1.172 121 G HN 0.663 nan 8.290 nan 0.000 0.516 122 P HA 0.154 nan 4.420 nan 0.000 0.272 122 P C 0.132 177.180 177.300 -0.420 0.000 1.223 122 P CA -0.192 62.654 63.100 -0.423 0.000 0.784 122 P CB 0.812 31.858 31.700 -1.090 0.000 0.923 123 Q N 1.262 120.863 119.800 -0.332 0.000 2.297 123 Q HA 0.249 4.591 4.340 0.003 0.000 0.267 123 Q C -1.160 174.720 176.000 -0.199 0.000 1.006 123 Q CA -0.202 55.467 55.803 -0.223 0.000 0.896 123 Q CB 0.316 28.939 28.738 -0.192 0.000 1.186 123 Q HN 0.201 nan 8.270 nan 0.000 0.392 124 V N 4.688 124.519 119.914 -0.140 0.000 2.384 124 V HA 0.164 4.285 4.120 0.003 0.000 0.287 124 V C -0.760 175.352 176.094 0.031 0.000 1.020 124 V CA -0.690 61.578 62.300 -0.053 0.000 0.850 124 V CB 1.761 33.545 31.823 -0.065 0.000 0.987 124 V HN 0.780 nan 8.190 nan 0.000 0.436 125 D N 3.203 123.662 120.400 0.097 0.000 2.973 125 D HA 0.182 4.824 4.640 0.003 0.000 0.263 125 D C 1.410 177.770 176.300 0.101 0.000 1.266 125 D CA -0.030 54.030 54.000 0.101 0.000 0.975 125 D CB 1.056 41.937 40.800 0.136 0.000 1.032 125 D HN 0.524 nan 8.370 nan 0.000 0.510 126 T N -0.668 113.936 114.554 0.083 0.000 2.737 126 T HA -0.198 4.154 4.350 0.003 0.000 0.269 126 T C 2.087 176.830 174.700 0.072 0.000 1.040 126 T CA 1.691 63.840 62.100 0.083 0.000 1.142 126 T CB 0.005 68.912 68.868 0.065 0.000 0.861 126 T HN 0.377 nan 8.240 nan 0.000 0.456 127 S N 0.270 116.004 115.700 0.057 0.000 2.481 127 S HA 0.080 4.551 4.470 0.003 0.000 0.231 127 S C 1.197 175.824 174.600 0.044 0.000 0.996 127 S CA 0.221 58.448 58.200 0.044 0.000 0.942 127 S CB -0.056 63.164 63.200 0.033 0.000 0.768 127 S HN 0.226 nan 8.310 nan 0.000 0.520 128 S N 3.744 119.480 115.700 0.060 0.000 2.577 128 S HA 0.488 4.959 4.470 0.003 0.000 0.294 128 S C -2.747 171.904 174.600 0.086 0.000 1.161 128 S CA -1.859 56.375 58.200 0.056 0.000 1.143 128 S CB 0.509 63.741 63.200 0.054 0.000 0.991 128 S HN 0.262 nan 8.310 nan 0.000 0.475 129 P HA 0.074 nan 4.420 nan 0.000 0.267 129 P C -0.123 177.283 177.300 0.176 0.000 1.200 129 P CA -0.382 62.795 63.100 0.128 0.000 0.772 129 P CB 0.195 31.949 31.700 0.091 0.000 0.855 130 F N 3.165 123.179 119.950 0.107 0.000 2.612 130 F HA 0.030 4.558 4.527 0.002 0.000 0.389 130 F C 0.213 176.120 175.800 0.178 0.000 1.055 130 F CA 0.539 58.619 58.000 0.132 0.000 1.232 130 F CB -0.096 38.984 39.000 0.133 0.000 1.044 130 F HN 0.347 nan 8.300 nan 0.000 0.560 131 H N 7.876 126.526 119.070 -0.700 0.000 2.860 131 H HA 0.446 5.004 4.556 0.003 0.000 0.312 131 H C -2.670 172.189 175.328 -0.782 0.000 0.995 131 H CA -2.683 53.011 56.048 -0.590 0.000 1.311 131 H CB 1.018 30.625 29.762 -0.259 0.000 1.478 131 H HN 0.370 nan 8.280 nan 0.000 0.508 132 P HA 0.106 nan 4.420 nan 0.000 0.272 132 P C 0.934 177.984 177.300 -0.416 0.000 1.223 132 P CA 0.010 62.739 63.100 -0.619 0.000 0.784 132 P CB 1.168 32.702 31.700 -0.276 0.000 0.923 133 G N 2.074 110.778 108.800 -0.160 0.000 2.534 133 G HA2 -0.067 3.895 3.960 0.003 0.000 0.217 133 G HA3 -0.067 3.895 3.960 0.003 0.000 0.217 133 G C 0.545 175.386 174.900 -0.098 0.000 1.128 133 G CA 0.302 45.344 45.100 -0.097 0.000 0.784 133 G HN 0.643 nan 8.290 nan 0.000 0.542 134 R N -1.660 118.765 120.500 -0.125 0.000 2.817 134 R HA 0.610 4.952 4.340 0.003 0.000 0.268 134 R C -3.431 172.706 176.300 -0.272 0.000 1.027 134 R CA -2.301 53.712 56.100 -0.145 0.000 0.928 134 R CB -0.298 29.969 30.300 -0.054 0.000 1.228 134 R HN -0.258 nan 8.270 nan 0.000 0.469 135 P HA 0.113 nan 4.420 nan 0.000 0.265 135 P C -0.868 176.082 177.300 -0.584 0.000 1.193 135 P CA 0.288 63.150 63.100 -0.397 0.000 0.765 135 P CB 0.480 31.978 31.700 -0.336 0.000 0.823 136 M N 2.565 121.891 119.600 -0.457 0.000 2.395 136 M HA 0.320 4.802 4.480 0.003 0.000 0.307 136 M C 0.437 176.490 176.300 -0.411 0.000 1.091 136 M CA -0.554 54.493 55.300 -0.421 0.000 0.919 136 M CB 1.706 34.171 32.600 -0.224 0.000 1.662 136 M HN 0.237 nan 8.290 nan 0.000 0.440 137 F N 0.569 120.330 119.950 -0.314 0.000 2.186 137 F HA 0.046 4.574 4.527 0.002 0.000 0.299 137 F C 1.644 177.116 175.800 -0.548 0.000 1.090 137 F CA 1.372 59.188 58.000 -0.307 0.000 1.307 137 F CB -0.062 38.806 39.000 -0.220 0.000 1.019 137 F HN 0.679 nan 8.300 nan 0.000 0.489 138 G N -1.353 107.209 108.800 -0.397 0.000 3.310 138 G HA2 0.545 4.506 3.960 0.003 0.000 0.174 138 G HA3 0.545 4.506 3.960 0.003 0.000 0.174 138 G C -0.723 174.078 174.900 -0.164 0.000 1.097 138 G CA -0.581 44.195 45.100 -0.540 0.000 0.795 138 G HN -0.086 nan 8.290 nan 0.000 0.670 139 K N -1.253 119.105 120.400 -0.070 0.000 2.250 139 K HA 0.546 4.868 4.320 0.003 0.000 0.261 139 K C -1.555 174.929 176.600 -0.193 0.000 1.047 139 K CA -0.708 55.526 56.287 -0.088 0.000 0.884 139 K CB 1.495 33.992 32.500 -0.005 0.000 1.476 139 K HN 0.236 nan 8.250 nan 0.000 0.445 140 F N 0.859 120.772 119.950 -0.062 0.000 2.397 140 F HA 0.255 4.784 4.527 0.004 0.000 0.331 140 F C 0.311 176.053 175.800 -0.097 0.000 1.090 140 F CA -0.792 57.153 58.000 -0.092 0.000 1.065 140 F CB 1.218 40.080 39.000 -0.230 0.000 1.184 140 F HN -0.046 nan 8.300 nan 0.000 0.499 141 V N 2.226 122.200 119.914 0.101 0.000 2.389 141 V HA 0.218 4.340 4.120 0.003 0.000 0.264 141 V C 0.453 176.520 176.094 -0.045 0.000 1.049 141 V CA 0.613 62.922 62.300 0.015 0.000 0.932 141 V CB 0.281 32.097 31.823 -0.012 0.000 1.011 141 V HN 1.070 nan 8.190 nan 0.000 0.475 142 T N 0.571 115.078 114.554 -0.078 0.000 3.154 142 T HA 0.121 4.473 4.350 0.003 0.000 0.258 142 T C 0.597 175.211 174.700 -0.142 0.000 0.899 142 T CA -0.199 61.802 62.100 -0.164 0.000 0.908 142 T CB -0.113 68.592 68.868 -0.271 0.000 1.260 142 T HN 0.427 nan 8.240 nan 0.000 0.521 143 E N 2.597 122.751 120.200 -0.077 0.000 2.614 143 E HA 0.384 4.735 4.350 0.003 0.000 0.245 143 E C 1.392 177.990 176.600 -0.003 0.000 1.039 143 E CA 1.207 57.595 56.400 -0.021 0.000 0.948 143 E CB -0.700 29.008 29.700 0.014 0.000 0.937 143 E HN 0.735 nan 8.360 nan 0.000 0.498 144 G N 4.193 113.005 108.800 0.020 0.000 2.155 144 G HA2 -0.364 3.598 3.960 0.003 0.000 0.257 144 G HA3 -0.364 3.598 3.960 0.003 0.000 0.257 144 G C 0.680 175.591 174.900 0.018 0.000 0.983 144 G CA 0.683 45.806 45.100 0.038 0.000 0.676 144 G HN 0.594 nan 8.290 nan 0.000 0.528 145 Q N -0.967 118.821 119.800 -0.020 0.000 2.140 145 Q HA 0.441 4.783 4.340 0.003 0.000 0.227 145 Q C 1.308 177.276 176.000 -0.053 0.000 0.798 145 Q CA 0.348 56.139 55.803 -0.021 0.000 0.987 145 Q CB 1.458 30.177 28.738 -0.031 0.000 1.161 145 Q HN 1.624 nan 8.270 nan 0.000 0.480 146 G N 1.486 110.215 108.800 -0.117 0.000 2.796 146 G HA2 -0.308 3.654 3.960 0.003 0.000 0.226 146 G HA3 -0.308 3.654 3.960 0.003 0.000 0.226 146 G C 0.330 175.073 174.900 -0.261 0.000 1.381 146 G CA -0.032 44.950 45.100 -0.196 0.000 0.867 146 G HN 0.370 nan 8.290 nan 0.000 0.552 147 L N -1.306 119.738 121.223 -0.297 0.000 2.313 147 L HA 0.561 4.902 4.340 0.003 0.000 0.214 147 L C 1.259 177.948 176.870 -0.301 0.000 1.119 147 L CA 1.859 56.501 54.840 -0.330 0.000 0.809 147 L CB -0.333 41.532 42.059 -0.324 0.000 0.933 147 L HN 2.323 nan 8.230 nan 0.000 0.449 148 G N -0.606 108.051 108.800 -0.238 0.000 2.398 148 G HA2 0.148 4.110 3.960 0.003 0.000 0.251 148 G HA3 0.148 4.110 3.960 0.003 0.000 0.251 148 G C -1.500 173.314 174.900 -0.143 0.000 1.277 148 G CA -0.188 44.765 45.100 -0.246 0.000 0.927 148 G HN 0.647 nan 8.290 nan 0.000 0.477 149 H N -0.921 118.064 119.070 -0.142 0.000 2.865 149 H HA 0.800 5.358 4.556 0.003 0.000 0.372 149 H C -0.789 174.486 175.328 -0.089 0.000 1.173 149 H CA -0.677 55.316 56.048 -0.091 0.000 1.147 149 H CB 2.425 32.112 29.762 -0.126 0.000 1.805 149 H HN 1.035 nan 8.280 nan 0.000 0.553 150 I N -0.136 120.526 120.570 0.154 0.000 2.730 150 I HA 0.518 4.690 4.170 0.003 0.000 0.298 150 I C -1.118 174.980 176.117 -0.031 0.000 1.089 150 I CA -1.271 60.015 61.300 -0.023 0.000 1.041 150 I CB 2.510 40.470 38.000 -0.066 0.000 1.235 150 I HN 0.453 nan 8.210 nan 0.000 0.423 151 I N 6.165 126.605 120.570 -0.217 0.000 2.321 151 I HA 0.472 4.644 4.170 0.003 0.000 0.291 151 I C -0.077 176.009 176.117 -0.051 0.000 0.998 151 I CA -0.674 60.563 61.300 -0.105 0.000 1.227 151 I CB 1.619 39.574 38.000 -0.075 0.000 1.368 151 I HN 0.602 nan 8.210 nan 0.000 0.466 152 I N 3.337 123.924 120.570 0.028 0.000 3.067 152 I HA 0.583 4.755 4.170 0.003 0.000 0.312 152 I C -0.224 175.923 176.117 0.050 0.000 1.073 152 I CA -1.195 60.116 61.300 0.019 0.000 1.016 152 I CB 1.842 39.863 38.000 0.034 0.000 1.227 152 I HN 0.501 nan 8.210 nan 0.000 0.456 153 R N 2.244 122.750 120.500 0.010 0.000 2.347 153 R HA 0.282 4.624 4.340 0.003 0.000 0.304 153 R C -1.116 175.173 176.300 -0.018 0.000 1.072 153 R CA -0.131 55.973 56.100 0.007 0.000 0.980 153 R CB 0.571 30.864 30.300 -0.010 0.000 0.986 153 R HN 0.620 nan 8.270 nan 0.000 0.448 154 E N 3.590 123.779 120.200 -0.018 0.000 2.241 154 E HA 0.057 4.409 4.350 0.003 0.000 0.263 154 E C -0.492 176.083 176.600 -0.041 0.000 0.882 154 E CA -0.476 55.872 56.400 -0.086 0.000 0.769 154 E CB 1.922 31.478 29.700 -0.239 0.000 1.185 154 E HN 0.698 nan 8.360 nan 0.000 0.415 155 D N 0.421 120.791 120.400 -0.051 0.000 2.194 155 D HA -0.114 4.528 4.640 0.003 0.000 0.204 155 D C 0.198 176.482 176.300 -0.027 0.000 0.964 155 D CA 0.654 54.636 54.000 -0.030 0.000 0.846 155 D CB 0.359 41.138 40.800 -0.035 0.000 0.962 155 D HN 0.137 nan 8.370 nan 0.000 0.490 156 D N 0.139 120.509 120.400 -0.050 0.000 2.464 156 D HA 0.133 4.775 4.640 0.003 0.000 0.243 156 D C 1.110 177.385 176.300 -0.042 0.000 1.104 156 D CA -0.492 53.487 54.000 -0.036 0.000 0.883 156 D CB 1.674 42.448 40.800 -0.044 0.000 1.050 156 D HN -0.174 nan 8.370 nan 0.000 0.524 157 V N 3.398 123.325 119.914 0.021 0.000 2.332 157 V HA -0.207 3.915 4.120 0.003 0.000 0.248 157 V C 2.313 178.483 176.094 0.127 0.000 1.055 157 V CA 1.697 64.063 62.300 0.109 0.000 1.038 157 V CB -0.260 31.683 31.823 0.200 0.000 0.651 157 V HN 0.559 nan 8.190 nan 0.000 0.450 158 E N -0.320 119.928 120.200 0.081 0.000 2.072 158 E HA -0.205 4.146 4.350 0.003 0.000 0.191 158 E C 2.307 178.941 176.600 0.057 0.000 0.985 158 E CA 1.114 57.561 56.400 0.078 0.000 0.801 158 E CB -0.032 29.698 29.700 0.050 0.000 0.750 158 E HN 0.650 nan 8.360 nan 0.000 0.452 159 E N -0.135 120.074 120.200 0.015 0.000 2.077 159 E HA -0.210 4.142 4.350 0.003 0.000 0.193 159 E C 1.980 178.578 176.600 -0.004 0.000 0.989 159 E CA 0.851 57.249 56.400 -0.002 0.000 0.800 159 E CB -0.080 29.596 29.700 -0.039 0.000 0.746 159 E HN 0.274 nan 8.360 nan 0.000 0.452 160 A N 0.715 123.489 122.820 -0.075 0.000 1.898 160 A HA -0.163 4.159 4.320 0.003 0.000 0.216 160 A C 2.354 180.025 177.584 0.145 0.000 1.181 160 A CA 1.816 53.769 52.037 -0.139 0.000 0.620 160 A CB -0.766 17.860 19.000 -0.623 0.000 0.819 160 A HN 0.184 nan 8.150 nan 0.000 0.442 161 T N -0.122 114.571 114.554 0.232 0.000 2.708 161 T HA -0.150 4.202 4.350 0.003 0.000 0.266 161 T C 2.054 176.878 174.700 0.206 0.000 1.037 161 T CA 1.529 63.849 62.100 0.367 0.000 1.146 161 T CB -0.261 68.786 68.868 0.299 0.000 0.865 161 T HN 0.510 nan 8.240 nan 0.000 0.435 162 R N 0.016 120.592 120.500 0.126 0.000 2.081 162 R HA -0.046 4.296 4.340 0.003 0.000 0.235 162 R C 2.259 178.583 176.300 0.039 0.000 1.131 162 R CA 1.437 57.576 56.100 0.065 0.000 0.960 162 R CB -0.620 29.709 30.300 0.048 0.000 0.856 162 R HN 0.391 nan 8.270 nan 0.000 0.436 163 F N 0.588 120.473 119.950 -0.109 0.000 2.095 163 F HA -0.249 4.279 4.527 0.003 0.000 0.298 163 F C 1.718 177.345 175.800 -0.289 0.000 1.104 163 F CA 1.474 59.330 58.000 -0.241 0.000 1.232 163 F CB -0.344 38.423 39.000 -0.388 0.000 0.987 163 F HN -0.075 nan 8.300 nan 0.000 0.475 164 Y N 0.344 120.585 120.300 -0.098 0.000 2.373 164 Y HA -0.030 4.522 4.550 0.003 0.000 0.293 164 Y C 2.554 178.280 175.900 -0.290 0.000 1.129 164 Y CA 1.226 59.164 58.100 -0.270 0.000 1.226 164 Y CB -0.619 37.810 38.460 -0.052 0.000 1.000 164 Y HN -0.031 nan 8.280 nan 0.000 0.549 165 R N -0.533 119.937 120.500 -0.050 0.000 2.096 165 R HA -0.181 4.160 4.340 0.003 0.000 0.235 165 R C 2.088 178.290 176.300 -0.164 0.000 1.127 165 R CA 1.434 57.478 56.100 -0.093 0.000 0.968 165 R CB -0.679 29.593 30.300 -0.046 0.000 0.861 165 R HN 0.282 nan 8.270 nan 0.000 0.440 166 L N 0.704 121.789 121.223 -0.229 0.000 2.083 166 L HA -0.125 4.217 4.340 0.003 0.000 0.209 166 L C 1.742 178.418 176.870 -0.324 0.000 1.083 166 L CA 1.555 56.238 54.840 -0.262 0.000 0.752 166 L CB -0.238 41.651 42.059 -0.283 0.000 0.899 166 L HN 0.059 nan 8.230 nan 0.000 0.433 167 L N -0.096 120.852 121.223 -0.458 0.000 2.376 167 L HA 0.168 4.510 4.340 0.003 0.000 0.219 167 L C 1.805 178.500 176.870 -0.291 0.000 1.133 167 L CA 1.280 55.863 54.840 -0.429 0.000 0.816 167 L CB -0.787 40.915 42.059 -0.595 0.000 0.933 167 L HN 0.515 nan 8.230 nan 0.000 0.449 168 G N -1.992 106.666 108.800 -0.236 0.000 2.192 168 G HA2 -0.203 3.759 3.960 0.003 0.000 0.193 168 G HA3 -0.203 3.759 3.960 0.003 0.000 0.193 168 G C 0.178 174.984 174.900 -0.155 0.000 0.999 168 G CA -0.211 44.789 45.100 -0.167 0.000 0.659 168 G HN 0.160 nan 8.290 nan 0.000 0.503 169 L N 1.313 122.421 121.223 -0.193 0.000 2.467 169 L HA 0.560 4.902 4.340 0.003 0.000 0.270 169 L C 0.641 177.397 176.870 -0.189 0.000 1.205 169 L CA 0.406 55.133 54.840 -0.190 0.000 0.828 169 L CB 0.561 42.492 42.059 -0.213 0.000 1.101 169 L HN 0.240 nan 8.230 nan 0.000 0.479 170 E N 0.907 120.915 120.200 -0.320 0.000 2.272 170 E HA 0.778 5.130 4.350 0.003 0.000 0.269 170 E C -0.353 175.893 176.600 -0.589 0.000 0.877 170 E CA -0.679 55.504 56.400 -0.362 0.000 0.755 170 E CB 2.323 31.863 29.700 -0.267 0.000 1.192 170 E HN 0.719 nan 8.360 nan 0.000 0.422 171 G N 0.407 109.038 108.800 -0.282 0.000 2.324 171 G HA2 0.562 4.523 3.960 0.003 0.000 0.293 171 G HA3 0.562 4.523 3.960 0.003 0.000 0.293 171 G C -1.727 173.135 174.900 -0.063 0.000 1.297 171 G CA -0.053 44.943 45.100 -0.174 0.000 0.853 171 G HN 0.727 nan 8.290 nan 0.000 0.535 172 A N -1.818 120.988 122.820 -0.023 0.000 2.588 172 A HA 0.846 5.168 4.320 0.003 0.000 0.309 172 A C -0.597 176.991 177.584 0.006 0.000 1.173 172 A CA 0.052 52.081 52.037 -0.012 0.000 0.631 172 A CB 0.406 19.402 19.000 -0.006 0.000 1.364 172 A HN 1.951 nan 8.150 nan 0.000 0.526 173 V N 1.360 121.275 119.914 0.001 0.000 2.617 173 V HA 0.068 4.190 4.120 0.003 0.000 0.304 173 V C 0.874 177.011 176.094 0.072 0.000 1.040 173 V CA 1.265 63.584 62.300 0.031 0.000 1.149 173 V CB 0.498 32.309 31.823 -0.021 0.000 0.914 173 V HN 0.910 nan 8.190 nan 0.000 0.487 174 E N 2.884 123.209 120.200 0.208 0.000 2.539 174 E HA 0.213 4.565 4.350 0.003 0.000 0.215 174 E C -1.000 175.587 176.600 -0.023 0.000 0.965 174 E CA 0.131 56.592 56.400 0.102 0.000 1.019 174 E CB 0.855 30.626 29.700 0.119 0.000 1.059 174 E HN 0.727 nan 8.360 nan 0.000 0.496 175 Y N 0.183 120.505 120.300 0.036 0.000 2.534 175 Y HA 0.360 4.912 4.550 0.003 0.000 0.345 175 Y C -0.666 175.100 175.900 -0.223 0.000 1.031 175 Y CA -0.963 57.049 58.100 -0.146 0.000 1.022 175 Y CB 1.908 40.181 38.460 -0.312 0.000 1.292 175 Y HN -0.349 nan 8.280 nan 0.000 0.459 176 K N 3.401 123.725 120.400 -0.126 0.000 2.572 176 K HA 0.413 4.735 4.320 0.003 0.000 0.244 176 K C -1.506 175.035 176.600 -0.099 0.000 0.965 176 K CA -0.364 55.867 56.287 -0.093 0.000 0.943 176 K CB 0.976 33.430 32.500 -0.077 0.000 1.154 176 K HN 0.328 nan 8.250 nan 0.000 0.447 184 V N 1.826 121.777 119.914 0.060 0.000 2.370 184 V HA 0.679 4.801 4.120 0.003 0.000 0.283 184 V C 0.982 177.130 176.094 0.091 0.000 1.023 184 V CA 0.043 62.390 62.300 0.078 0.000 0.857 184 V CB 1.583 33.437 31.823 0.052 0.000 0.985 184 V HN 1.395 nan 8.190 nan 0.000 0.443 185 G N 2.586 111.471 108.800 0.142 0.000 2.333 185 G HA2 0.505 4.467 3.960 0.003 0.000 0.290 185 G HA3 0.505 4.467 3.960 0.003 0.000 0.290 185 G C 0.237 175.237 174.900 0.166 0.000 1.150 185 G CA -0.116 45.082 45.100 0.163 0.000 0.895 185 G HN 0.811 nan 8.290 nan 0.000 0.444 186 T N 1.307 115.926 114.554 0.109 0.000 3.327 186 T HA 0.469 4.821 4.350 0.003 0.000 0.373 186 T C -2.520 172.221 174.700 0.068 0.000 1.589 186 T CA -1.815 60.331 62.100 0.075 0.000 1.497 186 T CB 1.570 70.453 68.868 0.024 0.000 1.032 186 T HN 0.343 nan 8.240 nan 0.000 0.640 187 P HA 0.273 nan 4.420 nan 0.000 0.271 187 P C -0.292 176.927 177.300 -0.135 0.000 1.216 187 P CA -0.313 62.758 63.100 -0.048 0.000 0.776 187 P CB 1.069 32.756 31.700 -0.021 0.000 0.881 188 V N 4.398 124.032 119.914 -0.465 0.000 2.427 188 V HA 0.366 4.488 4.120 0.003 0.000 0.286 188 V C 0.008 175.572 176.094 -0.884 0.000 1.034 188 V CA -0.181 61.798 62.300 -0.534 0.000 0.893 188 V CB 0.312 31.744 31.823 -0.651 0.000 0.982 188 V HN 0.365 nan 8.190 nan 0.000 0.452 189 F N 4.545 124.275 119.950 -0.367 0.000 2.520 189 F HA 0.742 5.271 4.527 0.003 0.000 0.322 189 F C 0.145 175.817 175.800 -0.214 0.000 1.103 189 F CA -0.574 57.227 58.000 -0.332 0.000 0.926 189 F CB 1.960 40.777 39.000 -0.306 0.000 1.154 189 F HN 0.230 nan 8.300 nan 0.000 0.453 190 M N 4.088 123.689 119.600 0.002 0.000 2.457 190 M HA 0.434 4.916 4.480 0.003 0.000 0.300 190 M C -1.093 175.222 176.300 0.026 0.000 1.141 190 M CA -0.739 54.507 55.300 -0.091 0.000 0.901 190 M CB 2.742 35.260 32.600 -0.137 0.000 1.687 190 M HN 0.649 nan 8.290 nan 0.000 0.449 191 H N 0.018 119.107 119.070 0.031 0.000 2.797 191 H HA 0.629 5.188 4.556 0.003 0.000 0.372 191 H C -0.360 174.975 175.328 0.013 0.000 1.168 191 H CA -1.015 55.058 56.048 0.041 0.000 1.163 191 H CB 1.867 31.628 29.762 -0.003 0.000 1.778 191 H HN 1.034 nan 8.280 nan 0.000 0.551 192 C N 0.481 119.886 119.300 0.175 0.000 3.865 192 C HA 0.382 4.843 4.460 0.003 0.000 0.297 192 C C -0.230 174.824 174.990 0.108 0.000 1.758 192 C CA -0.059 59.018 59.018 0.097 0.000 1.778 192 C CB -1.631 26.142 27.740 0.055 0.000 3.158 192 C HN 0.929 nan 8.230 nan 0.000 0.598 193 N N -0.834 117.940 118.700 0.124 0.000 3.496 193 N HA 0.220 4.962 4.740 0.003 0.000 0.331 193 N C -0.369 175.165 175.510 0.040 0.000 1.532 193 N CA -0.282 52.812 53.050 0.073 0.000 0.863 193 N CB -0.282 38.246 38.487 0.069 0.000 1.927 193 N HN -0.196 nan 8.380 nan 0.000 0.529 194 D N -0.731 119.678 120.400 0.015 0.000 2.309 194 D HA -0.078 4.563 4.640 0.003 0.000 0.212 194 D C 0.035 176.329 176.300 -0.010 0.000 0.968 194 D CA 0.698 54.690 54.000 -0.013 0.000 0.882 194 D CB -0.002 40.791 40.800 -0.012 0.000 0.918 194 D HN 0.314 nan 8.370 nan 0.000 0.503 195 R N 0.883 121.396 120.500 0.022 0.000 2.401 195 R HA -0.048 4.294 4.340 0.003 0.000 0.299 195 R C 1.715 178.060 176.300 0.074 0.000 1.064 195 R CA -0.191 55.936 56.100 0.045 0.000 1.000 195 R CB 0.371 30.703 30.300 0.053 0.000 0.973 195 R HN 0.123 nan 8.270 nan 0.000 0.438 196 H N 3.811 122.885 119.070 0.006 0.000 2.297 196 H HA -0.234 4.324 4.556 0.003 0.000 0.289 196 H C -0.408 175.038 175.328 0.198 0.000 1.105 196 H CA 2.617 58.691 56.048 0.044 0.000 1.219 196 H CB 0.141 29.951 29.762 0.080 0.000 1.351 196 H HN 0.813 nan 8.280 nan 0.000 0.481 197 H N -3.877 115.349 119.070 0.260 0.000 2.996 197 H HA 0.461 5.019 4.556 0.003 0.000 0.368 197 H C 0.098 175.564 175.328 0.229 0.000 1.185 197 H CA -0.256 55.928 56.048 0.227 0.000 1.160 197 H CB 1.362 31.299 29.762 0.292 0.000 1.820 197 H HN -0.100 nan 8.280 nan 0.000 0.547 198 S N 1.025 116.897 115.700 0.288 0.000 2.497 198 S HA 0.138 4.609 4.470 0.003 0.000 0.218 198 S C -0.214 174.585 174.600 0.331 0.000 1.023 198 S CA 0.014 58.386 58.200 0.288 0.000 0.913 198 S CB 0.217 63.644 63.200 0.378 0.000 0.800 198 S HN 0.512 nan 8.310 nan 0.000 0.505 199 L N 0.685 122.100 121.223 0.320 0.000 2.445 199 L HA 0.828 5.170 4.340 0.003 0.000 0.262 199 L C -1.543 175.349 176.870 0.036 0.000 0.974 199 L CA -0.412 54.550 54.840 0.204 0.000 0.822 199 L CB 1.651 43.788 42.059 0.129 0.000 1.339 199 L HN -0.017 nan 8.230 nan 0.000 0.409 200 A N 3.205 125.963 122.820 -0.102 0.000 2.587 200 A HA 0.958 5.280 4.320 0.003 0.000 0.293 200 A C -1.527 175.866 177.584 -0.319 0.000 1.087 200 A CA -0.290 51.404 52.037 -0.572 0.000 0.692 200 A CB 1.302 19.756 19.000 -0.910 0.000 1.291 200 A HN 1.050 nan 8.150 nan 0.000 0.407 201 F N -2.446 117.301 119.950 -0.339 0.000 2.817 201 F HA 0.699 5.228 4.527 0.003 0.000 0.317 201 F C 0.664 176.369 175.800 -0.158 0.000 1.168 201 F CA -0.443 57.448 58.000 -0.182 0.000 0.911 201 F CB 0.898 39.844 39.000 -0.090 0.000 1.337 201 F HN 1.908 nan 8.300 nan 0.000 0.464 202 G N 0.363 109.303 108.800 0.232 0.000 2.248 202 G HA2 0.033 3.995 3.960 0.003 0.000 0.263 202 G HA3 0.033 3.995 3.960 0.003 0.000 0.263 202 G C -0.176 174.756 174.900 0.054 0.000 1.082 202 G CA 0.101 45.284 45.100 0.138 0.000 0.863 202 G HN 1.968 nan 8.290 nan 0.000 0.495 203 V N -2.261 117.680 119.914 0.045 0.000 3.177 203 V HA 0.715 4.837 4.120 0.003 0.000 0.342 203 V C 1.369 177.486 176.094 0.038 0.000 1.379 203 V CA 0.507 62.827 62.300 0.034 0.000 1.191 203 V CB -0.273 31.561 31.823 0.018 0.000 1.167 203 V HN 2.358 nan 8.190 nan 0.000 0.471 204 G N 1.132 109.959 108.800 0.045 0.000 2.698 204 G HA2 -0.102 3.860 3.960 0.003 0.000 0.225 204 G HA3 -0.102 3.860 3.960 0.003 0.000 0.225 204 G C -2.677 172.243 174.900 0.033 0.000 1.345 204 G CA -0.466 44.656 45.100 0.036 0.000 0.871 204 G HN 0.539 nan 8.290 nan 0.000 0.540 205 P HA 0.471 nan 4.420 nan 0.000 0.267 205 P C -0.050 177.267 177.300 0.027 0.000 1.205 205 P CA 0.403 63.517 63.100 0.023 0.000 0.765 205 P CB 0.470 32.180 31.700 0.017 0.000 0.828 206 M N 2.490 122.105 119.600 0.026 0.000 2.393 206 M HA 0.192 4.674 4.480 0.003 0.000 0.316 206 M C 0.140 176.452 176.300 0.021 0.000 1.087 206 M CA -0.461 54.858 55.300 0.031 0.000 0.937 206 M CB 2.134 34.751 32.600 0.029 0.000 1.668 206 M HN 0.282 nan 8.290 nan 0.000 0.438 207 D N 0.320 120.736 120.400 0.026 0.000 2.369 207 D HA 0.176 4.817 4.640 0.003 0.000 0.211 207 D C -0.297 176.016 176.300 0.021 0.000 1.077 207 D CA 0.224 54.236 54.000 0.020 0.000 0.842 207 D CB 0.377 41.188 40.800 0.019 0.000 0.947 207 D HN 0.292 nan 8.370 nan 0.000 0.509 208 K N -0.606 119.802 120.400 0.013 0.000 2.439 208 K HA 0.481 4.803 4.320 0.003 0.000 0.260 208 K C 0.422 176.988 176.600 -0.055 0.000 1.032 208 K CA -0.931 55.345 56.287 -0.018 0.000 0.882 208 K CB 2.086 34.574 32.500 -0.021 0.000 1.420 208 K HN -0.290 nan 8.250 nan 0.000 0.455 209 R N 0.180 120.623 120.500 -0.094 0.000 2.189 209 R HA 0.149 4.490 4.340 0.003 0.000 0.218 209 R C 0.658 176.867 176.300 -0.152 0.000 1.074 209 R CA 0.823 56.865 56.100 -0.097 0.000 0.991 209 R CB 0.046 30.297 30.300 -0.082 0.000 0.883 209 R HN 0.415 nan 8.270 nan 0.000 0.457 210 I N 0.086 120.482 120.570 -0.290 0.000 2.545 210 I HA 0.111 4.283 4.170 0.003 0.000 0.292 210 I C 0.201 176.150 176.117 -0.279 0.000 1.040 210 I CA -0.498 60.569 61.300 -0.388 0.000 1.068 210 I CB 1.971 39.528 38.000 -0.739 0.000 1.251 210 I HN -0.115 nan 8.210 nan 0.000 0.424 211 N N 4.940 123.606 118.700 -0.057 0.000 2.333 211 N HA 0.065 4.807 4.740 0.003 0.000 0.183 211 N C -0.209 175.597 175.510 0.493 0.000 1.030 211 N CA 0.759 53.929 53.050 0.201 0.000 0.867 211 N CB 0.226 38.853 38.487 0.233 0.000 1.027 211 N HN 0.712 nan 8.380 nan 0.000 0.435 212 H N -1.750 117.546 119.070 0.377 0.000 3.017 212 H HA 0.421 4.979 4.556 0.003 0.000 0.346 212 H C -1.907 173.680 175.328 0.431 0.000 1.286 212 H CA -1.063 55.333 56.048 0.580 0.000 1.120 212 H CB 0.722 30.803 29.762 0.532 0.000 1.860 212 H HN 0.092 nan 8.280 nan 0.000 0.542 213 L N 2.719 124.254 121.223 0.519 0.000 2.362 213 L HA 0.474 4.816 4.340 0.003 0.000 0.275 213 L C -0.822 175.983 176.870 -0.108 0.000 0.998 213 L CA -0.818 54.059 54.840 0.062 0.000 0.820 213 L CB 1.577 43.554 42.059 -0.136 0.000 1.270 213 L HN 0.773 nan 8.230 nan 0.000 0.415 214 M N 7.163 126.596 119.600 -0.278 0.000 2.268 214 M HA 0.677 5.159 4.480 0.003 0.000 0.344 214 M C -1.238 174.755 176.300 -0.512 0.000 1.106 214 M CA -0.292 54.735 55.300 -0.455 0.000 1.010 214 M CB 1.166 33.349 32.600 -0.696 0.000 1.649 214 M HN 0.532 nan 8.290 nan 0.000 0.443 215 I N 0.451 120.747 120.570 -0.457 0.000 2.530 215 I HA 0.725 4.896 4.170 0.003 0.000 0.297 215 I C -1.154 174.771 176.117 -0.321 0.000 1.011 215 I CA -0.643 60.409 61.300 -0.412 0.000 1.107 215 I CB 2.040 39.748 38.000 -0.488 0.000 1.285 215 I HN 0.915 nan 8.210 nan 0.000 0.436 216 E N 4.506 124.583 120.200 -0.205 0.000 2.176 216 E HA 0.395 4.747 4.350 0.003 0.000 0.267 216 E C -1.774 174.795 176.600 -0.052 0.000 0.893 216 E CA -0.713 55.611 56.400 -0.127 0.000 0.761 216 E CB 1.403 31.053 29.700 -0.083 0.000 1.133 216 E HN 0.603 nan 8.360 nan 0.000 0.409 217 Y N 1.701 122.082 120.300 0.135 0.000 2.301 217 Y HA 0.056 4.608 4.550 0.003 0.000 0.325 217 Y C 1.959 177.984 175.900 0.208 0.000 1.203 217 Y CA -0.140 58.006 58.100 0.077 0.000 1.255 217 Y CB 1.512 40.031 38.460 0.098 0.000 1.232 217 Y HN 0.635 nan 8.280 nan 0.000 0.501 218 T N -1.930 112.840 114.554 0.360 0.000 2.904 218 T HA -0.083 4.269 4.350 0.003 0.000 0.267 218 T C 0.156 175.198 174.700 0.570 0.000 1.059 218 T CA 1.167 63.497 62.100 0.384 0.000 1.137 218 T CB -0.381 68.711 68.868 0.373 0.000 0.879 218 T HN 0.514 nan 8.240 nan 0.000 0.467 219 H N 0.200 119.462 119.070 0.320 0.000 2.466 219 H HA 0.534 5.092 4.556 0.003 0.000 0.338 219 H C 0.615 175.827 175.328 -0.193 0.000 1.091 219 H CA -1.353 54.768 56.048 0.121 0.000 1.207 219 H CB 1.637 31.407 29.762 0.012 0.000 1.466 219 H HN -0.015 nan 8.280 nan 0.000 0.493 220 L N 1.811 122.599 121.223 -0.725 0.000 2.081 220 L HA -0.169 4.173 4.340 0.003 0.000 0.212 220 L C 1.106 177.652 176.870 -0.540 0.000 1.080 220 L CA 1.873 56.047 54.840 -1.110 0.000 0.754 220 L CB -0.294 40.870 42.059 -1.493 0.000 0.893 220 L HN 0.649 nan 8.230 nan 0.000 0.433 221 D N -0.391 119.695 120.400 -0.522 0.000 2.178 221 D HA -0.167 4.475 4.640 0.003 0.000 0.201 221 D C 1.774 177.823 176.300 -0.418 0.000 0.980 221 D CA 1.173 54.765 54.000 -0.681 0.000 0.842 221 D CB -0.188 39.759 40.800 -1.422 0.000 0.948 221 D HN 0.437 nan 8.370 nan 0.000 0.472 222 D N -0.013 120.219 120.400 -0.280 0.000 2.178 222 D HA -0.101 4.541 4.640 0.003 0.000 0.202 222 D C 2.139 178.091 176.300 -0.580 0.000 0.974 222 D CA 0.221 53.971 54.000 -0.417 0.000 0.841 222 D CB -0.050 40.265 40.800 -0.809 0.000 0.953 222 D HN 0.174 nan 8.370 nan 0.000 0.478 223 L N 0.741 121.785 121.223 -0.298 0.000 2.056 223 L HA 0.030 4.372 4.340 0.003 0.000 0.207 223 L C 2.217 179.182 176.870 0.159 0.000 1.078 223 L CA 1.949 56.870 54.840 0.135 0.000 0.749 223 L CB -0.825 41.408 42.059 0.290 0.000 0.901 223 L HN 0.011 nan 8.230 nan 0.000 0.433 224 G N -1.702 107.105 108.800 0.012 0.000 2.418 224 G HA2 -0.372 3.590 3.960 0.003 0.000 0.217 224 G HA3 -0.372 3.590 3.960 0.003 0.000 0.217 224 G C 1.604 176.563 174.900 0.098 0.000 1.158 224 G CA 1.030 46.143 45.100 0.021 0.000 0.771 224 G HN 0.533 nan 8.290 nan 0.000 0.545 225 Y N 1.703 122.000 120.300 -0.005 0.000 2.128 225 Y HA -0.071 4.481 4.550 0.003 0.000 0.284 225 Y C 3.028 178.958 175.900 0.049 0.000 1.154 225 Y CA 1.760 59.886 58.100 0.043 0.000 1.149 225 Y CB -0.129 38.386 38.460 0.092 0.000 0.976 225 Y HN 0.263 nan 8.280 nan 0.000 0.505 226 A N -0.558 122.477 122.820 0.357 0.000 1.877 226 A HA -0.261 4.060 4.320 0.003 0.000 0.216 226 A C 2.245 180.009 177.584 0.300 0.000 1.186 226 A CA 1.840 54.099 52.037 0.370 0.000 0.620 226 A CB -1.386 17.910 19.000 0.493 0.000 0.822 226 A HN 0.735 nan 8.150 nan 0.000 0.443 227 H N -0.225 118.929 119.070 0.140 0.000 2.319 227 H HA -0.161 4.397 4.556 0.003 0.000 0.299 227 H C 1.521 176.736 175.328 -0.189 0.000 1.092 227 H CA 1.985 57.884 56.048 -0.248 0.000 1.302 227 H CB -0.091 29.419 29.762 -0.419 0.000 1.373 227 H HN 0.389 nan 8.280 nan 0.000 0.497 228 D N 0.749 121.069 120.400 -0.133 0.000 2.104 228 D HA -0.152 4.490 4.640 0.003 0.000 0.194 228 D C 2.643 178.827 176.300 -0.194 0.000 0.994 228 D CA 0.708 54.594 54.000 -0.189 0.000 0.830 228 D CB -0.453 40.252 40.800 -0.158 0.000 0.959 228 D HN 0.353 nan 8.370 nan 0.000 0.452 229 L N 0.191 121.334 121.223 -0.135 0.000 2.046 229 L HA -0.160 4.182 4.340 0.003 0.000 0.208 229 L C 2.493 179.324 176.870 -0.064 0.000 1.077 229 L CA 0.596 55.385 54.840 -0.086 0.000 0.747 229 L CB -0.173 41.880 42.059 -0.011 0.000 0.896 229 L HN -0.034 nan 8.230 nan 0.000 0.432 230 V N -0.316 119.567 119.914 -0.053 0.000 2.332 230 V HA -0.284 3.838 4.120 0.003 0.000 0.248 230 V C 2.676 178.700 176.094 -0.117 0.000 1.055 230 V CA 1.627 63.911 62.300 -0.027 0.000 1.038 230 V CB -0.637 31.236 31.823 0.084 0.000 0.651 230 V HN 0.435 nan 8.190 nan 0.000 0.450 231 R N -0.307 120.042 120.500 -0.251 0.000 2.073 231 R HA -0.140 4.202 4.340 0.003 0.000 0.229 231 R C 2.267 178.485 176.300 -0.137 0.000 1.120 231 R CA 1.440 57.402 56.100 -0.230 0.000 0.967 231 R CB -0.682 29.418 30.300 -0.334 0.000 0.862 231 R HN 0.628 nan 8.270 nan 0.000 0.436 232 Q N 1.044 120.767 119.800 -0.128 0.000 2.124 232 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 232 Q C 1.282 177.243 176.000 -0.065 0.000 0.977 232 Q CA 1.415 57.163 55.803 -0.091 0.000 0.850 232 Q CB 0.176 28.857 28.738 -0.096 0.000 0.901 232 Q HN 0.418 nan 8.270 nan 0.000 0.429 233 Q N -0.336 119.431 119.800 -0.055 0.000 2.320 233 Q HA 0.060 4.402 4.340 0.003 0.000 0.201 233 Q C -0.283 175.698 176.000 -0.032 0.000 0.910 233 Q CA -0.022 55.760 55.803 -0.035 0.000 0.946 233 Q CB 0.531 29.258 28.738 -0.017 0.000 1.062 233 Q HN 0.230 nan 8.270 nan 0.000 0.503 234 K N 0.415 120.790 120.400 -0.041 0.000 3.088 234 K HA -0.194 4.128 4.320 0.003 0.000 0.273 234 K C -0.449 176.138 176.600 -0.022 0.000 1.111 234 K CA 0.464 56.731 56.287 -0.033 0.000 0.803 234 K CB -1.696 30.788 32.500 -0.026 0.000 1.226 234 K HN 0.344 nan 8.250 nan 0.000 0.485 235 I N 1.868 122.428 120.570 -0.016 0.000 2.556 235 I HA -0.025 4.147 4.170 0.003 0.000 0.284 235 I C 0.838 176.954 176.117 -0.001 0.000 1.114 235 I CA -0.217 61.079 61.300 -0.007 0.000 1.418 235 I CB 0.354 38.372 38.000 0.030 0.000 1.394 235 I HN -0.012 nan 8.210 nan 0.000 0.552 236 D N 5.695 126.088 120.400 -0.012 0.000 2.531 236 D HA 0.054 4.695 4.640 0.003 0.000 0.239 236 D C -0.425 175.853 176.300 -0.037 0.000 1.144 236 D CA 0.363 54.354 54.000 -0.015 0.000 0.869 236 D CB 0.791 41.592 40.800 0.001 0.000 1.160 236 D HN 0.034 nan 8.370 nan 0.000 0.484 237 V N 2.944 122.875 119.914 0.028 0.000 2.394 237 V HA 0.184 4.306 4.120 0.003 0.000 0.282 237 V C 1.544 177.682 176.094 0.073 0.000 1.031 237 V CA -0.342 62.020 62.300 0.105 0.000 0.881 237 V CB 1.500 33.420 31.823 0.163 0.000 0.982 237 V HN 0.744 nan 8.190 nan 0.000 0.451 238 T N 2.727 117.317 114.554 0.060 0.000 3.039 238 T HA 0.326 4.678 4.350 0.003 0.000 0.250 238 T C 0.341 175.085 174.700 0.074 0.000 1.052 238 T CA 0.385 62.516 62.100 0.050 0.000 1.125 238 T CB 0.078 68.946 68.868 -0.000 0.000 0.908 238 T HN 0.296 nan 8.240 nan 0.000 0.473 239 L N 1.680 122.986 121.223 0.138 0.000 2.409 239 L HA 0.503 4.845 4.340 0.003 0.000 0.272 239 L C -0.303 176.759 176.870 0.321 0.000 0.980 239 L CA -1.041 53.891 54.840 0.153 0.000 0.826 239 L CB 2.513 44.551 42.059 -0.036 0.000 1.268 239 L HN 0.115 nan 8.230 nan 0.000 0.407 240 Q N 1.588 121.548 119.800 0.268 0.000 2.500 240 Q HA 0.354 4.696 4.340 0.003 0.000 0.215 240 Q C -0.249 175.936 176.000 0.308 0.000 1.062 240 Q CA -0.529 55.427 55.803 0.256 0.000 0.996 240 Q CB 1.063 29.893 28.738 0.155 0.000 1.239 240 Q HN 0.430 nan 8.270 nan 0.000 0.578 241 I N 1.029 121.692 120.570 0.154 0.000 2.906 241 I HA -0.033 4.138 4.170 0.003 0.000 0.301 241 I C 0.786 176.856 176.117 -0.077 0.000 1.221 241 I CA 0.969 62.307 61.300 0.065 0.000 1.435 241 I CB -0.254 37.688 38.000 -0.097 0.000 1.345 241 I HN 0.657 nan 8.210 nan 0.000 0.558 242 G N 5.611 114.131 108.800 -0.466 0.000 2.489 242 G HA2 0.502 4.463 3.960 0.003 0.000 0.305 242 G HA3 0.502 4.463 3.960 0.003 0.000 0.305 242 G C -1.638 172.400 174.900 -1.437 0.000 1.311 242 G CA -0.776 43.637 45.100 -1.145 0.000 0.813 242 G HN 0.438 nan 8.290 nan 0.000 0.480 243 K N 0.557 120.086 120.400 -1.451 0.000 2.541 243 K HA 0.365 4.687 4.320 0.003 0.000 0.250 243 K C -1.084 175.282 176.600 -0.389 0.000 0.950 243 K CA -0.841 54.953 56.287 -0.822 0.000 0.805 243 K CB 1.494 33.486 32.500 -0.847 0.000 1.166 243 K HN 0.549 nan 8.250 nan 0.000 0.430 244 H N 0.748 119.828 119.070 0.016 0.000 2.615 244 H HA 0.056 4.614 4.556 0.003 0.000 0.363 244 H C 0.855 176.120 175.328 -0.106 0.000 1.148 244 H CA 0.108 56.204 56.048 0.080 0.000 1.401 244 H CB 1.586 31.422 29.762 0.124 0.000 1.461 244 H HN 0.581 nan 8.280 nan 0.000 0.588 245 S N 1.562 117.257 115.700 -0.008 0.000 2.423 245 S HA -0.155 4.317 4.470 0.003 0.000 0.231 245 S C 1.884 175.964 174.600 -0.867 0.000 1.014 245 S CA 1.025 58.938 58.200 -0.479 0.000 0.965 245 S CB 0.073 62.859 63.200 -0.690 0.000 0.785 245 S HN 0.703 nan 8.310 nan 0.000 0.495 246 N N 2.924 121.185 118.700 -0.731 0.000 2.092 246 N HA -0.139 4.603 4.740 0.003 0.000 0.189 246 N C 0.997 176.103 175.510 -0.673 0.000 1.040 246 N CA 1.920 54.598 53.050 -0.620 0.000 0.845 246 N CB -0.947 37.317 38.487 -0.370 0.000 1.017 246 N HN 0.464 nan 8.380 nan 0.000 0.426 247 D N -0.632 119.340 120.400 -0.714 0.000 2.346 247 D HA -0.020 4.621 4.640 0.003 0.000 0.206 247 D C -0.029 176.139 176.300 -0.221 0.000 1.001 247 D CA 0.111 53.745 54.000 -0.611 0.000 0.871 247 D CB -0.553 40.027 40.800 -0.366 0.000 0.943 247 D HN 0.487 nan 8.370 nan 0.000 0.518 248 E N -0.871 119.221 120.200 -0.179 0.000 2.805 248 E HA -0.237 4.115 4.350 0.003 0.000 0.266 248 E C -0.246 176.301 176.600 -0.089 0.000 1.092 248 E CA 0.508 56.836 56.400 -0.121 0.000 0.781 248 E CB -1.647 27.993 29.700 -0.099 0.000 1.379 248 E HN 0.556 nan 8.360 nan 0.000 0.433 249 A N 0.725 123.506 122.820 -0.065 0.000 2.340 249 A HA 0.457 4.779 4.320 0.003 0.000 0.268 249 A C -0.004 177.573 177.584 -0.012 0.000 1.100 249 A CA -0.463 51.554 52.037 -0.033 0.000 0.803 249 A CB 0.641 19.642 19.000 0.003 0.000 1.043 249 A HN 0.168 nan 8.150 nan 0.000 0.488 250 L N 3.122 124.403 121.223 0.097 0.000 2.325 250 L HA 0.505 4.847 4.340 0.003 0.000 0.284 250 L C 0.597 177.554 176.870 0.146 0.000 1.089 250 L CA 1.070 55.983 54.840 0.122 0.000 0.836 250 L CB 0.265 42.522 42.059 0.330 0.000 1.184 250 L HN 0.910 nan 8.230 nan 0.000 0.444 251 T N 1.824 116.432 114.554 0.090 0.000 2.883 251 T HA 0.735 5.087 4.350 0.003 0.000 0.301 251 T C -0.621 174.265 174.700 0.311 0.000 1.158 251 T CA -0.717 61.467 62.100 0.140 0.000 1.007 251 T CB 1.405 70.280 68.868 0.012 0.000 1.186 251 T HN 0.389 nan 8.240 nan 0.000 0.499 252 F N -0.572 119.427 119.950 0.081 0.000 2.620 252 F HA 0.857 5.385 4.527 0.002 0.000 0.320 252 F C -1.995 173.814 175.800 0.015 0.000 1.069 252 F CA -1.817 56.284 58.000 0.168 0.000 0.953 252 F CB 1.376 40.498 39.000 0.204 0.000 1.322 252 F HN 0.629 nan 8.300 nan 0.000 0.479 253 Y N 1.706 122.091 120.300 0.141 0.000 2.331 253 Y HA 0.568 5.120 4.550 0.003 0.000 0.334 253 Y C -0.056 175.901 175.900 0.096 0.000 0.960 253 Y CA -0.864 57.232 58.100 -0.007 0.000 1.130 253 Y CB 1.761 40.193 38.460 -0.048 0.000 1.164 253 Y HN 1.086 nan 8.280 nan 0.000 0.458 254 C N 0.612 120.005 119.300 0.156 0.000 2.889 254 C HA 0.967 5.429 4.460 0.003 0.000 0.307 254 C C 0.233 175.201 174.990 -0.037 0.000 1.251 254 C CA -1.163 57.931 59.018 0.128 0.000 1.593 254 C CB 0.628 28.573 27.740 0.341 0.000 2.104 254 C HN 1.027 nan 8.230 nan 0.000 0.476 255 A N 2.619 125.307 122.820 -0.219 0.000 2.407 255 A HA 0.582 4.904 4.320 0.003 0.000 0.248 255 A C 0.225 177.527 177.584 -0.470 0.000 1.082 255 A CA -0.029 51.806 52.037 -0.335 0.000 0.785 255 A CB -0.082 18.742 19.000 -0.294 0.000 1.020 255 A HN 1.217 nan 8.150 nan 0.000 0.489 256 N N 0.885 119.144 118.700 -0.735 0.000 2.471 256 N HA 0.560 5.302 4.740 0.003 0.000 0.288 256 N C -2.757 172.000 175.510 -1.256 0.000 1.220 256 N CA -2.270 49.851 53.050 -1.549 0.000 0.893 256 N CB 0.496 37.903 38.487 -1.799 0.000 1.256 256 N HN 0.094 nan 8.380 nan 0.000 0.534 257 P HA -0.050 nan 4.420 nan 0.000 0.222 257 P C 0.283 177.281 177.300 -0.504 0.000 1.142 257 P CA 1.202 63.689 63.100 -1.021 0.000 0.788 257 P CB 0.183 31.067 31.700 -1.360 0.000 0.767 258 S N -2.163 113.307 115.700 -0.385 0.000 2.575 258 S HA 0.305 4.777 4.470 0.003 0.000 0.215 258 S C 1.547 176.194 174.600 0.078 0.000 0.966 258 S CA 0.564 58.791 58.200 0.045 0.000 0.911 258 S CB -0.451 62.974 63.200 0.374 0.000 0.780 258 S HN 0.319 nan 8.310 nan 0.000 0.514 259 G N 1.422 110.189 108.800 -0.054 0.000 2.157 259 G HA2 -0.209 3.753 3.960 0.003 0.000 0.248 259 G HA3 -0.209 3.753 3.960 0.003 0.000 0.248 259 G C 0.123 175.238 174.900 0.359 0.000 0.979 259 G CA 0.352 45.536 45.100 0.140 0.000 0.650 259 G HN 0.530 nan 8.290 nan 0.000 0.529 260 W N -0.784 120.647 121.300 0.218 0.000 3.057 260 W HA 0.832 5.494 4.660 0.003 0.000 0.517 260 W C -0.243 176.433 176.519 0.262 0.000 1.448 260 W CA -1.348 56.175 57.345 0.297 0.000 1.218 260 W CB 0.268 29.892 29.460 0.273 0.000 2.655 260 W HN 0.064 nan 8.180 nan 0.000 0.703 261 L N 0.051 121.666 121.223 0.653 0.000 2.346 261 L HA 0.421 4.763 4.340 0.003 0.000 0.274 261 L C -1.173 176.082 176.870 0.642 0.000 1.007 261 L CA -0.536 54.569 54.840 0.442 0.000 0.818 261 L CB 1.839 44.187 42.059 0.481 0.000 1.284 261 L HN 0.219 nan 8.230 nan 0.000 0.424 262 W N 1.346 122.692 121.300 0.075 0.000 2.606 262 W HA 0.412 5.074 4.660 0.003 0.000 0.332 262 W C 0.007 176.434 176.519 -0.154 0.000 1.052 262 W CA -0.800 56.576 57.345 0.053 0.000 1.223 262 W CB 1.443 30.952 29.460 0.081 0.000 1.383 262 W HN 0.371 nan 8.180 nan 0.000 0.524 263 E N 4.372 124.491 120.200 -0.135 0.000 2.489 263 E HA 0.327 4.679 4.350 0.003 0.000 0.232 263 E C -2.429 173.887 176.600 -0.472 0.000 0.990 263 E CA -2.107 53.959 56.400 -0.556 0.000 0.768 263 E CB 1.125 30.277 29.700 -0.913 0.000 1.270 263 E HN -0.083 nan 8.360 nan 0.000 0.423 264 P HA 0.249 nan 4.420 nan 0.000 0.271 264 P C -0.337 176.858 177.300 -0.175 0.000 1.216 264 P CA -0.024 62.891 63.100 -0.309 0.000 0.776 264 P CB 1.446 33.059 31.700 -0.144 0.000 0.881 265 G N 0.862 109.640 108.800 -0.036 0.000 2.645 265 G HA2 0.595 4.556 3.960 0.003 0.000 0.292 265 G HA3 0.595 4.556 3.960 0.003 0.000 0.292 265 G C -2.629 172.438 174.900 0.279 0.000 1.415 265 G CA -0.651 44.515 45.100 0.109 0.000 0.785 265 G HN 0.534 nan 8.290 nan 0.000 0.483 266 W N -1.042 120.296 121.300 0.063 0.000 3.363 266 W HA 0.494 5.155 4.660 0.001 0.000 0.306 266 W C 0.530 177.072 176.519 0.037 0.000 1.253 266 W CA 0.288 57.678 57.345 0.076 0.000 1.195 266 W CB 1.376 30.905 29.460 0.114 0.000 1.366 266 W HN 1.988 nan 8.180 nan 0.000 0.551 267 G N 2.687 110.853 108.800 -1.056 0.000 2.198 267 G HA2 -0.213 3.749 3.960 0.003 0.000 0.257 267 G HA3 -0.213 3.749 3.960 0.003 0.000 0.257 267 G C 0.009 174.615 174.900 -0.489 0.000 1.042 267 G CA 0.280 44.663 45.100 -1.195 0.000 0.791 267 G HN 0.666 nan 8.290 nan 0.000 0.502 268 S N -0.238 115.286 115.700 -0.292 0.000 2.560 268 S HA 0.444 4.916 4.470 0.003 0.000 0.284 268 S C 1.054 175.577 174.600 -0.128 0.000 1.327 268 S CA 0.312 58.426 58.200 -0.143 0.000 1.055 268 S CB 0.591 63.752 63.200 -0.065 0.000 0.868 268 S HN 0.930 nan 8.310 nan 0.000 0.506 269 R N 2.344 122.804 120.500 -0.067 0.000 2.607 269 R HA 0.627 4.969 4.340 0.003 0.000 0.261 269 R C -3.088 173.232 176.300 0.034 0.000 1.051 269 R CA -1.985 54.094 56.100 -0.034 0.000 1.110 269 R CB -0.480 29.805 30.300 -0.025 0.000 1.158 269 R HN 0.229 nan 8.270 nan 0.000 0.543 270 P HA 0.099 nan 4.420 nan 0.000 0.274 270 P C -0.844 176.433 177.300 -0.039 0.000 1.237 270 P CA -0.374 62.712 63.100 -0.024 0.000 0.793 270 P CB 0.757 32.425 31.700 -0.054 0.000 0.977 271 A N 3.295 125.975 122.820 -0.234 0.000 2.511 271 A HA 0.317 4.639 4.320 0.003 0.000 0.242 271 A C -1.927 175.484 177.584 -0.288 0.000 1.069 271 A CA -0.702 51.042 52.037 -0.489 0.000 0.763 271 A CB -1.531 16.837 19.000 -1.052 0.000 1.001 271 A HN 0.425 nan 8.150 nan 0.000 0.498 272 P HA 0.205 nan 4.420 nan 0.000 0.269 272 P C 0.880 178.121 177.300 -0.098 0.000 1.209 272 P CA 0.543 63.596 63.100 -0.080 0.000 0.776 272 P CB 0.749 32.441 31.700 -0.012 0.000 0.876 273 A N 2.696 125.480 122.820 -0.059 0.000 1.978 273 A HA -0.165 4.157 4.320 0.003 0.000 0.220 273 A C 0.726 178.303 177.584 -0.012 0.000 1.170 273 A CA 1.502 53.517 52.037 -0.037 0.000 0.636 273 A CB -0.464 18.521 19.000 -0.025 0.000 0.810 273 A HN 0.670 nan 8.150 nan 0.000 0.448 274 Q N -1.034 118.758 119.800 -0.014 0.000 2.375 274 Q HA 0.442 4.783 4.340 0.003 0.000 0.271 274 Q C -1.062 174.933 176.000 -0.009 0.000 1.074 274 Q CA -1.030 54.770 55.803 -0.006 0.000 0.808 274 Q CB 1.445 30.175 28.738 -0.013 0.000 1.327 274 Q HN 0.304 nan 8.270 nan 0.000 0.441 275 Q N 1.800 121.598 119.800 -0.003 0.000 2.300 275 Q HA 0.010 4.352 4.340 0.003 0.000 0.280 275 Q C -1.053 174.910 176.000 -0.061 0.000 1.033 275 Q CA 1.216 57.011 55.803 -0.012 0.000 0.903 275 Q CB 0.530 29.266 28.738 -0.004 0.000 1.195 275 Q HN 0.438 nan 8.270 nan 0.000 0.386 276 E N 2.566 122.695 120.200 -0.119 0.000 2.359 276 E HA 0.418 4.769 4.350 0.003 0.000 0.266 276 E C -0.996 175.311 176.600 -0.488 0.000 0.920 276 E CA -0.917 55.302 56.400 -0.303 0.000 0.788 276 E CB 1.562 31.067 29.700 -0.326 0.000 1.279 276 E HN 0.805 nan 8.360 nan 0.000 0.438 277 H N -0.307 118.290 119.070 -0.789 0.000 2.946 277 H HA 0.483 5.041 4.556 0.003 0.000 0.365 277 H C -1.488 173.117 175.328 -1.205 0.000 1.197 277 H CA -0.718 54.770 56.048 -0.935 0.000 1.131 277 H CB 1.045 30.549 29.762 -0.431 0.000 1.849 277 H HN 0.535 nan 8.280 nan 0.000 0.555 278 Y N 0.025 120.084 120.300 -0.401 0.000 2.634 278 Y HA 0.323 4.874 4.550 0.003 0.000 0.340 278 Y C 0.112 175.854 175.900 -0.262 0.000 1.058 278 Y CA -1.073 56.758 58.100 -0.449 0.000 1.081 278 Y CB 1.401 39.454 38.460 -0.678 0.000 1.295 278 Y HN 0.353 nan 8.280 nan 0.000 0.487 279 L N 0.561 121.812 121.223 0.046 0.000 2.672 279 L HA 0.378 4.719 4.340 0.003 0.000 0.236 279 L C 0.023 177.022 176.870 0.215 0.000 1.092 279 L CA 0.371 55.263 54.840 0.087 0.000 0.887 279 L CB 0.046 42.161 42.059 0.094 0.000 1.168 279 L HN 0.750 nan 8.230 nan 0.000 0.502 280 R N -3.189 117.494 120.500 0.306 0.000 2.728 280 R HA 0.448 4.789 4.340 0.003 0.000 0.274 280 R C -1.379 175.177 176.300 0.427 0.000 1.030 280 R CA -0.911 55.449 56.100 0.433 0.000 0.876 280 R CB 0.491 30.963 30.300 0.287 0.000 1.259 280 R HN -0.324 nan 8.270 nan 0.000 0.468 281 D N 0.052 120.692 120.400 0.401 0.000 2.371 281 D HA 0.260 4.901 4.640 0.003 0.000 0.242 281 D C 1.092 177.476 176.300 0.140 0.000 1.218 281 D CA -0.434 53.741 54.000 0.291 0.000 0.945 281 D CB 0.749 41.724 40.800 0.292 0.000 1.137 281 D HN 0.509 nan 8.370 nan 0.000 0.464 282 I N -0.514 120.076 120.570 0.033 0.000 2.130 282 I HA -0.029 4.143 4.170 0.003 0.000 0.234 282 I C 0.759 176.955 176.117 0.131 0.000 1.067 282 I CA 0.994 62.321 61.300 0.046 0.000 1.339 282 I CB -0.088 37.913 38.000 0.003 0.000 1.073 282 I HN 0.365 nan 8.210 nan 0.000 0.405 283 F N -0.936 119.003 119.950 -0.019 0.000 2.685 283 F HA 0.741 5.270 4.527 0.003 0.000 0.315 283 F C 0.334 176.082 175.800 -0.086 0.000 1.126 283 F CA -0.528 57.453 58.000 -0.032 0.000 0.950 283 F CB 0.381 39.358 39.000 -0.038 0.000 1.360 283 F HN 0.234 nan 8.300 nan 0.000 0.469 284 G N 0.764 109.697 108.800 0.221 0.000 2.582 284 G HA2 -0.206 3.755 3.960 0.003 0.000 0.288 284 G HA3 -0.206 3.755 3.960 0.003 0.000 0.288 284 G C -0.079 174.842 174.900 0.035 0.000 1.247 284 G CA 0.651 45.807 45.100 0.094 0.000 0.972 284 G HN 1.937 nan 8.290 nan 0.000 0.557 285 H N 0.390 119.459 119.070 -0.001 0.000 2.776 285 H HA -0.138 4.420 4.556 0.003 0.000 0.300 285 H C 0.518 175.860 175.328 0.023 0.000 1.161 285 H CA 1.386 57.433 56.048 -0.002 0.000 1.147 285 H CB -1.958 27.757 29.762 -0.079 0.000 1.366 285 H HN 0.730 nan 8.280 nan 0.000 0.397 286 D N 0.676 121.168 120.400 0.152 0.000 2.488 286 D HA 0.053 4.695 4.640 0.003 0.000 0.238 286 D C 0.591 176.944 176.300 0.089 0.000 1.138 286 D CA 0.109 54.171 54.000 0.103 0.000 0.873 286 D CB 0.319 41.172 40.800 0.089 0.000 1.183 286 D HN 0.392 nan 8.370 nan 0.000 0.458 287 N N 1.670 120.404 118.700 0.057 0.000 2.458 287 N HA 0.081 4.823 4.740 0.003 0.000 0.258 287 N C 0.611 176.157 175.510 0.060 0.000 1.219 287 N CA 0.149 53.225 53.050 0.044 0.000 0.902 287 N CB 1.444 39.945 38.487 0.024 0.000 1.076 287 N HN 0.530 nan 8.380 nan 0.000 0.455 288 E N 1.222 121.464 120.200 0.070 0.000 2.933 288 E HA 0.227 4.579 4.350 0.003 0.000 0.246 288 E C -0.705 175.943 176.600 0.080 0.000 1.066 288 E CA -0.213 56.231 56.400 0.073 0.000 0.984 288 E CB 0.562 30.311 29.700 0.082 0.000 2.860 288 E HN 0.204 nan 8.360 nan 0.000 0.586 289 V N 3.094 123.069 119.914 0.101 0.000 2.389 289 V HA 0.175 4.297 4.120 0.003 0.000 0.264 289 V C -0.196 176.019 176.094 0.203 0.000 1.049 289 V CA 0.139 62.525 62.300 0.142 0.000 0.932 289 V CB 0.711 32.634 31.823 0.166 0.000 1.011 289 V HN 0.309 nan 8.190 nan 0.000 0.475 290 E N 2.859 123.150 120.200 0.152 0.000 2.376 290 E HA 0.518 4.869 4.350 0.003 0.000 0.254 290 E C 1.147 177.831 176.600 0.139 0.000 1.213 290 E CA 0.382 56.864 56.400 0.137 0.000 0.945 290 E CB 0.757 30.497 29.700 0.067 0.000 1.057 290 E HN 0.915 nan 8.360 nan 0.000 0.479 291 G N 0.353 109.196 108.800 0.071 0.000 2.134 291 G HA2 -0.267 3.694 3.960 0.003 0.000 0.209 291 G HA3 -0.267 3.694 3.960 0.003 0.000 0.209 291 G C -0.003 174.782 174.900 -0.191 0.000 0.993 291 G CA -0.086 44.973 45.100 -0.068 0.000 0.669 291 G HN 0.491 nan 8.290 nan 0.000 0.519 292 Y N 0.039 120.372 120.300 0.055 0.000 2.584 292 Y HA 0.425 4.977 4.550 0.003 0.000 0.254 292 Y C 1.976 177.931 175.900 0.092 0.000 1.177 292 Y CA 0.365 58.520 58.100 0.091 0.000 1.216 292 Y CB 1.025 39.554 38.460 0.114 0.000 1.172 292 Y HN 0.948 nan 8.280 nan 0.000 0.529 293 G N 0.562 109.452 108.800 0.149 0.000 2.157 293 G HA2 -0.265 3.697 3.960 0.003 0.000 0.248 293 G HA3 -0.265 3.697 3.960 0.003 0.000 0.248 293 G C 0.131 175.066 174.900 0.059 0.000 0.979 293 G CA 0.200 45.359 45.100 0.099 0.000 0.650 293 G HN 0.333 nan 8.290 nan 0.000 0.529 294 L N 0.918 122.166 121.223 0.042 0.000 3.096 294 L HA 0.334 4.676 4.340 0.003 0.000 0.272 294 L C -0.418 176.411 176.870 -0.068 0.000 1.311 294 L CA -0.511 54.292 54.840 -0.062 0.000 0.943 294 L CB 0.775 42.734 42.059 -0.167 0.000 1.348 294 L HN -0.065 nan 8.230 nan 0.000 0.562 295 D N 2.524 122.902 120.400 -0.036 0.000 3.134 295 D HA 0.268 4.910 4.640 0.003 0.000 0.248 295 D C 0.169 176.432 176.300 -0.063 0.000 1.273 295 D CA 0.240 54.223 54.000 -0.030 0.000 0.904 295 D CB 0.158 40.957 40.800 -0.001 0.000 1.089 295 D HN 0.358 nan 8.370 nan 0.000 0.478 296 I N -3.390 117.109 120.570 -0.119 0.000 2.646 296 I HA 0.578 4.749 4.170 0.003 0.000 0.299 296 I C -2.749 173.276 176.117 -0.155 0.000 1.036 296 I CA -2.904 58.296 61.300 -0.167 0.000 1.074 296 I CB 2.351 40.164 38.000 -0.311 0.000 1.258 296 I HN -0.333 nan 8.210 nan 0.000 0.430 297 P HA 0.307 nan 4.420 nan 0.000 0.277 297 P C 0.340 177.599 177.300 -0.069 0.000 1.354 297 P CA -0.147 62.922 63.100 -0.052 0.000 0.891 297 P CB 0.812 32.511 31.700 -0.000 0.000 1.058 298 L N 2.142 123.331 121.223 -0.056 0.000 2.313 298 L HA -0.104 4.237 4.340 0.003 0.000 0.214 298 L C 2.369 179.354 176.870 0.191 0.000 1.119 298 L CA 1.618 56.464 54.840 0.010 0.000 0.809 298 L CB -0.377 41.706 42.059 0.040 0.000 0.933 298 L HN 0.277 nan 8.230 nan 0.000 0.449 299 K N -0.028 120.459 120.400 0.145 0.000 2.370 299 K HA 0.518 4.840 4.320 0.003 0.000 0.194 299 K C 0.820 177.505 176.600 0.142 0.000 1.070 299 K CA 0.678 57.061 56.287 0.160 0.000 0.998 299 K CB 0.496 33.074 32.500 0.131 0.000 0.911 299 K HN 0.391 nan 8.250 nan 0.000 0.533 300 G N 0.000 108.870 108.800 0.116 0.000 5.446 300 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 300 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 300 G CA 0.000 45.161 45.100 0.102 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925