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 1za4_1_A DATA FIRST_RESID 11 DATA SEQUENCE SVFDIFELTG AARKGSGRRL VKGPDPSSPA FRIEDANLIP PVPDDKFQDL DATA SEQUENCE VDAVRTEKGF LLLASLRQXK KTRGTLLALE RKDHSGQVFS VVSNGKAGTL DATA SEQUENCE DLSLTVQGKQ HVVSVEEALL ATGQWKSITL FVQEDRAQLY IDCEKXENAE DATA SEQUENCE LDVPIQSVFT RDLASIARLR IAKGGVNDNF QGVLQNVRFV FGTTPEDILR DATA SEQUENCE NKGCS 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.782 174.600 0.303 0.000 1.055 11 S CA 0.000 58.339 58.200 0.231 0.000 1.107 11 S CB 0.000 63.282 63.200 0.137 0.000 0.593 12 V N 2.777 122.755 119.914 0.107 0.000 2.555 12 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 12 V C -1.638 174.450 176.094 -0.010 0.000 1.038 12 V CA -0.448 61.931 62.300 0.133 0.000 0.887 12 V CB 1.361 33.222 31.823 0.064 0.000 0.991 12 V HN 0.429 nan 8.190 nan 0.000 0.434 13 F N 2.600 122.677 119.950 0.212 0.000 2.430 13 F HA 0.354 4.880 4.527 -0.001 0.000 0.362 13 F C 0.271 176.182 175.800 0.186 0.000 1.103 13 F CA -0.610 57.526 58.000 0.227 0.000 1.045 13 F CB 1.240 40.440 39.000 0.332 0.000 1.276 13 F HN 0.450 nan 8.300 nan 0.000 0.444 14 D N 4.707 125.251 120.400 0.240 0.000 2.380 14 D HA 0.124 4.763 4.640 -0.000 0.000 0.230 14 D C 1.289 177.707 176.300 0.196 0.000 1.154 14 D CA -0.129 53.987 54.000 0.193 0.000 0.859 14 D CB 0.876 41.772 40.800 0.161 0.000 1.045 14 D HN 0.267 nan 8.370 nan 0.000 0.495 15 I N 3.979 124.633 120.570 0.140 0.000 2.127 15 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 15 I C 2.161 178.288 176.117 0.016 0.000 1.075 15 I CA 1.109 62.439 61.300 0.050 0.000 1.334 15 I CB -1.225 36.721 38.000 -0.092 0.000 1.040 15 I HN 0.480 nan 8.210 nan 0.000 0.405 16 F N 1.104 121.093 119.950 0.066 0.000 2.120 16 F HA -0.252 4.276 4.527 0.001 0.000 0.300 16 F C 2.719 178.524 175.800 0.009 0.000 1.095 16 F CA 1.627 59.623 58.000 -0.007 0.000 1.249 16 F CB -0.286 38.753 39.000 0.065 0.000 0.995 16 F HN 0.184 nan 8.300 nan 0.000 0.480 17 E N 0.590 120.950 120.200 0.268 0.000 2.110 17 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 17 E C 2.156 178.834 176.600 0.130 0.000 0.988 17 E CA 1.001 57.510 56.400 0.180 0.000 0.804 17 E CB -0.139 29.655 29.700 0.158 0.000 0.745 17 E HN 0.421 nan 8.360 nan 0.000 0.458 18 L N 0.290 121.593 121.223 0.134 0.000 2.217 18 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 18 L C 2.651 179.571 176.870 0.084 0.000 1.107 18 L CA 1.362 56.273 54.840 0.119 0.000 0.783 18 L CB -0.503 41.656 42.059 0.167 0.000 0.919 18 L HN 0.285 nan 8.230 nan 0.000 0.442 19 T N -2.773 111.822 114.554 0.068 0.000 3.072 19 T HA 0.293 4.643 4.350 -0.000 0.000 0.266 19 T C 1.026 175.745 174.700 0.032 0.000 1.127 19 T CA 0.435 62.558 62.100 0.037 0.000 1.107 19 T CB -0.034 68.847 68.868 0.022 0.000 0.910 19 T HN 0.517 nan 8.240 nan 0.000 0.513 20 G N 0.747 109.572 108.800 0.042 0.000 2.483 20 G HA2 0.355 4.314 3.960 -0.000 0.000 0.521 20 G HA3 0.355 4.314 3.960 -0.000 0.000 0.521 20 G C -0.328 174.583 174.900 0.019 0.000 1.278 20 G CA -0.480 44.639 45.100 0.032 0.000 0.965 20 G HN 1.011 nan 8.290 nan 0.000 0.504 21 A N -0.333 122.498 122.820 0.020 0.000 2.440 21 A HA 0.764 5.084 4.320 -0.000 0.000 0.251 21 A C 1.080 178.657 177.584 -0.011 0.000 1.089 21 A CA 1.191 53.240 52.037 0.020 0.000 0.779 21 A CB 0.532 19.550 19.000 0.031 0.000 1.022 21 A HN 2.487 nan 8.150 nan 0.000 0.492 22 A N 4.052 126.860 122.820 -0.020 0.000 3.037 22 A HA 0.357 4.677 4.320 -0.000 0.000 0.272 22 A C 0.819 178.411 177.584 0.014 0.000 1.723 22 A CA -0.327 51.678 52.037 -0.054 0.000 1.413 22 A CB -0.577 18.381 19.000 -0.070 0.000 1.112 22 A HN 0.824 nan 8.150 nan 0.000 0.606 23 R N 0.672 121.177 120.500 0.007 0.000 2.726 23 R HA 0.197 4.537 4.340 -0.000 0.000 0.272 23 R C 0.373 176.685 176.300 0.019 0.000 1.097 23 R CA -0.504 55.607 56.100 0.018 0.000 1.198 23 R CB 0.632 30.941 30.300 0.014 0.000 1.114 23 R HN 0.572 nan 8.270 nan 0.000 0.550 24 K N 0.810 121.223 120.400 0.021 0.000 2.436 24 K HA -0.014 4.306 4.320 -0.000 0.000 0.282 24 K C 0.323 176.933 176.600 0.017 0.000 1.044 24 K CA 1.110 57.410 56.287 0.021 0.000 1.028 24 K CB 0.149 32.660 32.500 0.019 0.000 0.919 24 K HN 0.818 nan 8.250 nan 0.000 0.474 25 G N 2.801 111.612 108.800 0.018 0.000 2.182 25 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.248 25 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.248 25 G C 0.328 175.236 174.900 0.012 0.000 1.042 25 G CA 0.518 45.627 45.100 0.015 0.000 0.775 25 G HN 0.737 nan 8.290 nan 0.000 0.501 26 S N -1.265 114.441 115.700 0.010 0.000 2.556 26 S HA 0.465 4.935 4.470 -0.000 0.000 0.216 26 S C 2.026 176.628 174.600 0.003 0.000 0.970 26 S CA 1.115 59.315 58.200 0.000 0.000 0.912 26 S CB 0.655 63.846 63.200 -0.016 0.000 0.790 26 S HN 2.312 nan 8.310 nan 0.000 0.504 27 G N 1.795 110.604 108.800 0.015 0.000 2.175 27 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 27 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 27 G C 0.001 174.926 174.900 0.041 0.000 0.982 27 G CA -0.058 45.059 45.100 0.028 0.000 0.641 27 G HN 0.924 nan 8.290 nan 0.000 0.527 28 R N -1.292 119.224 120.500 0.027 0.000 2.774 28 R HA 0.824 5.163 4.340 -0.000 0.000 0.272 28 R C -0.775 175.576 176.300 0.085 0.000 1.000 28 R CA -1.201 54.928 56.100 0.049 0.000 0.906 28 R CB 1.478 31.758 30.300 -0.033 0.000 1.227 28 R HN 0.227 nan 8.270 nan 0.000 0.468 29 R N 2.114 122.699 120.500 0.141 0.000 2.513 29 R HA 0.291 4.630 4.340 -0.000 0.000 0.301 29 R C -1.142 175.263 176.300 0.174 0.000 0.968 29 R CA -0.904 55.279 56.100 0.138 0.000 0.872 29 R CB 1.492 31.843 30.300 0.085 0.000 1.177 29 R HN 0.658 nan 8.270 nan 0.000 0.444 30 L N 6.195 127.510 121.223 0.153 0.000 2.462 30 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 30 L C -0.521 176.312 176.870 -0.063 0.000 1.166 30 L CA 0.588 55.419 54.840 -0.016 0.000 0.880 30 L CB 1.028 43.079 42.059 -0.013 0.000 1.142 30 L HN 0.551 nan 8.230 nan 0.000 0.473 31 V N 1.616 121.447 119.914 -0.137 0.000 3.069 31 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 31 V C -0.620 175.421 176.094 -0.088 0.000 1.369 31 V CA -1.280 60.985 62.300 -0.058 0.000 1.047 31 V CB 1.414 33.251 31.823 0.024 0.000 1.098 31 V HN 0.623 nan 8.190 nan 0.000 0.473 32 K N 0.198 120.588 120.400 -0.016 0.000 2.110 32 K HA 0.763 5.083 4.320 -0.000 0.000 0.263 32 K C -0.167 176.409 176.600 -0.039 0.000 0.975 32 K CA 0.098 56.356 56.287 -0.050 0.000 0.895 32 K CB 1.697 34.178 32.500 -0.030 0.000 1.060 32 K HN 1.143 nan 8.250 nan 0.000 0.448 33 G N 0.972 109.628 108.800 -0.241 0.000 2.730 33 G HA2 0.319 4.279 3.960 -0.000 0.000 0.289 33 G HA3 0.319 4.279 3.960 -0.000 0.000 0.289 33 G C -2.069 172.423 174.900 -0.681 0.000 1.341 33 G CA -1.173 43.547 45.100 -0.634 0.000 0.932 33 G HN 0.298 nan 8.290 nan 0.000 0.481 34 P HA -0.088 nan 4.420 nan 0.000 0.217 34 P C 0.090 177.189 177.300 -0.335 0.000 1.148 34 P CA 0.988 63.745 63.100 -0.573 0.000 0.828 34 P CB 0.272 31.639 31.700 -0.555 0.000 0.783 35 D N 0.719 120.928 120.400 -0.319 0.000 2.380 35 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 35 D C -1.309 174.881 176.300 -0.184 0.000 1.154 35 D CA -2.329 51.552 54.000 -0.198 0.000 0.859 35 D CB 1.112 41.817 40.800 -0.158 0.000 1.045 35 D HN 0.099 nan 8.370 nan 0.000 0.495 36 P HA -0.076 nan 4.420 nan 0.000 0.229 36 P C 0.615 177.856 177.300 -0.098 0.000 1.160 36 P CA 0.452 63.479 63.100 -0.121 0.000 0.777 36 P CB 0.217 31.859 31.700 -0.097 0.000 0.814 37 S N -2.243 113.405 115.700 -0.087 0.000 2.573 37 S HA 0.348 4.818 4.470 -0.000 0.000 0.244 37 S C 0.436 174.996 174.600 -0.066 0.000 0.984 37 S CA -0.456 57.704 58.200 -0.067 0.000 1.001 37 S CB -0.479 62.691 63.200 -0.051 0.000 0.788 37 S HN -0.000 nan 8.310 nan 0.000 0.456 38 S N 2.413 118.058 115.700 -0.092 0.000 2.533 38 S HA 0.593 5.062 4.470 -0.000 0.000 0.271 38 S C -3.106 171.400 174.600 -0.155 0.000 1.143 38 S CA -1.252 56.894 58.200 -0.090 0.000 0.891 38 S CB 1.589 64.748 63.200 -0.068 0.000 1.105 38 S HN 0.208 nan 8.310 nan 0.000 0.468 39 P HA 0.429 nan 4.420 nan 0.000 0.275 39 P C -1.251 175.680 177.300 -0.614 0.000 1.227 39 P CA -0.303 62.548 63.100 -0.415 0.000 0.781 39 P CB 0.910 32.361 31.700 -0.415 0.000 0.906 40 A N 2.910 125.291 122.820 -0.732 0.000 2.356 40 A HA 0.806 5.125 4.320 -0.000 0.000 0.323 40 A C -1.243 175.810 177.584 -0.885 0.000 1.119 40 A CA -0.634 51.073 52.037 -0.549 0.000 0.790 40 A CB 0.884 19.793 19.000 -0.153 0.000 1.273 40 A HN 0.432 nan 8.150 nan 0.000 0.452 41 F N 0.576 120.431 119.950 -0.157 0.000 2.579 41 F HA 0.483 5.011 4.527 0.002 0.000 0.325 41 F C 0.344 176.122 175.800 -0.037 0.000 1.162 41 F CA -0.447 57.424 58.000 -0.215 0.000 0.946 41 F CB 1.969 40.602 39.000 -0.611 0.000 1.211 41 F HN 0.672 nan 8.300 nan 0.000 0.447 42 R N 4.059 124.664 120.500 0.175 0.000 2.298 42 R HA 0.410 4.750 4.340 -0.000 0.000 0.310 42 R C -0.528 175.872 176.300 0.167 0.000 1.068 42 R CA -0.548 55.645 56.100 0.155 0.000 0.957 42 R CB 0.446 30.806 30.300 0.101 0.000 1.003 42 R HN 0.523 nan 8.270 nan 0.000 0.454 43 I N 5.168 125.858 120.570 0.200 0.000 2.436 43 I HA 0.001 4.171 4.170 -0.000 0.000 0.289 43 I C 0.934 177.122 176.117 0.118 0.000 1.083 43 I CA 0.612 62.024 61.300 0.187 0.000 1.372 43 I CB 0.998 39.154 38.000 0.261 0.000 1.408 43 I HN 0.852 nan 8.210 nan 0.000 0.516 44 E N 2.982 123.237 120.200 0.091 0.000 2.244 44 E HA 0.021 4.370 4.350 -0.000 0.000 0.196 44 E C -0.184 176.445 176.600 0.049 0.000 0.939 44 E CA 0.424 56.860 56.400 0.060 0.000 0.884 44 E CB 0.689 30.420 29.700 0.051 0.000 0.850 44 E HN 0.527 nan 8.360 nan 0.000 0.481 45 D N -0.784 119.649 120.400 0.054 0.000 2.362 45 D HA 0.210 4.849 4.640 -0.000 0.000 0.232 45 D C 0.112 176.442 176.300 0.049 0.000 1.329 45 D CA -0.038 53.987 54.000 0.043 0.000 0.944 45 D CB 0.889 41.706 40.800 0.029 0.000 1.471 45 D HN 0.008 nan 8.370 nan 0.000 0.533 46 A N 3.249 126.106 122.820 0.061 0.000 1.986 46 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 46 A C 1.742 179.348 177.584 0.037 0.000 1.171 46 A CA 1.307 53.381 52.037 0.062 0.000 0.640 46 A CB -0.258 18.786 19.000 0.074 0.000 0.811 46 A HN 0.551 nan 8.150 nan 0.000 0.451 47 N N 0.120 118.836 118.700 0.028 0.000 2.289 47 N HA -0.086 4.653 4.740 -0.000 0.000 0.184 47 N C 1.377 176.897 175.510 0.016 0.000 1.016 47 N CA 1.176 54.237 53.050 0.018 0.000 0.872 47 N CB -0.447 38.048 38.487 0.013 0.000 0.973 47 N HN 0.569 nan 8.380 nan 0.000 0.433 48 L N 0.381 121.616 121.223 0.019 0.000 2.418 48 L HA 0.173 4.513 4.340 -0.000 0.000 0.218 48 L C 0.547 177.425 176.870 0.013 0.000 1.125 48 L CA 0.039 54.888 54.840 0.015 0.000 0.835 48 L CB -0.077 41.991 42.059 0.016 0.000 0.953 48 L HN 0.000 nan 8.230 nan 0.000 0.454 49 I N 3.000 123.580 120.570 0.017 0.000 2.587 49 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 49 I C -1.654 174.464 176.117 0.002 0.000 1.134 49 I CA -1.581 59.727 61.300 0.013 0.000 1.410 49 I CB 0.286 38.305 38.000 0.033 0.000 1.392 49 I HN -0.108 nan 8.210 nan 0.000 0.545 50 P HA 0.139 nan 4.420 nan 0.000 0.269 50 P C -2.523 174.767 177.300 -0.016 0.000 1.209 50 P CA -1.158 61.940 63.100 -0.004 0.000 0.776 50 P CB -0.139 31.562 31.700 0.002 0.000 0.876 51 P HA 0.044 nan 4.420 nan 0.000 0.274 51 P C -0.151 177.126 177.300 -0.037 0.000 1.237 51 P CA -0.147 62.921 63.100 -0.053 0.000 0.793 51 P CB 0.524 32.185 31.700 -0.064 0.000 0.977 52 V N 3.773 123.653 119.914 -0.057 0.000 2.673 52 V HA 0.024 4.144 4.120 -0.000 0.000 0.303 52 V C -1.755 174.352 176.094 0.022 0.000 1.046 52 V CA -0.782 61.518 62.300 -0.001 0.000 1.126 52 V CB -0.506 31.321 31.823 0.008 0.000 0.934 52 V HN 0.600 nan 8.190 nan 0.000 0.487 53 P HA 0.053 nan 4.420 nan 0.000 0.266 53 P C 0.374 177.741 177.300 0.110 0.000 1.195 53 P CA -0.030 63.112 63.100 0.069 0.000 0.768 53 P CB 0.482 32.226 31.700 0.074 0.000 0.838 54 D N 1.975 122.433 120.400 0.097 0.000 2.126 54 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 54 D C 1.369 177.755 176.300 0.144 0.000 1.001 54 D CA 1.870 55.952 54.000 0.136 0.000 0.841 54 D CB -0.521 40.331 40.800 0.087 0.000 0.949 54 D HN 0.555 nan 8.370 nan 0.000 0.446 55 D N 0.804 121.264 120.400 0.099 0.000 2.117 55 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 55 D C 1.578 177.945 176.300 0.111 0.000 0.987 55 D CA 1.210 55.260 54.000 0.082 0.000 0.829 55 D CB -0.580 40.257 40.800 0.061 0.000 0.961 55 D HN 0.200 nan 8.370 nan 0.000 0.460 56 K N -1.015 119.477 120.400 0.152 0.000 2.155 56 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 56 K C 1.873 178.632 176.600 0.265 0.000 1.052 56 K CA 0.589 57.006 56.287 0.216 0.000 0.948 56 K CB -0.269 32.358 32.500 0.213 0.000 0.728 56 K HN 0.083 nan 8.250 nan 0.000 0.448 57 F N 2.554 122.536 119.950 0.052 0.000 2.186 57 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 57 F C 2.367 178.139 175.800 -0.046 0.000 1.090 57 F CA 1.296 59.290 58.000 -0.011 0.000 1.307 57 F CB -0.354 38.638 39.000 -0.014 0.000 1.019 57 F HN -0.058 nan 8.300 nan 0.000 0.489 58 Q N 0.905 120.636 119.800 -0.115 0.000 2.135 58 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 58 Q C 1.683 177.555 176.000 -0.212 0.000 0.981 58 Q CA 2.235 57.902 55.803 -0.226 0.000 0.856 58 Q CB -0.667 28.019 28.738 -0.086 0.000 0.902 58 Q HN 0.386 nan 8.270 nan 0.000 0.425 59 D N -0.554 119.802 120.400 -0.074 0.000 2.117 59 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 59 D C 1.722 177.848 176.300 -0.290 0.000 0.987 59 D CA 0.927 54.925 54.000 -0.003 0.000 0.829 59 D CB -0.300 40.712 40.800 0.353 0.000 0.961 59 D HN 0.262 nan 8.370 nan 0.000 0.460 60 L N 0.432 121.322 121.223 -0.556 0.000 2.017 60 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 60 L C 2.232 178.699 176.870 -0.672 0.000 1.073 60 L CA 1.294 55.596 54.840 -0.896 0.000 0.745 60 L CB -0.456 41.189 42.059 -0.689 0.000 0.894 60 L HN -0.099 nan 8.230 nan 0.000 0.432 61 V N -0.066 119.486 119.914 -0.603 0.000 2.255 61 V HA -0.335 3.784 4.120 -0.000 0.000 0.247 61 V C 2.306 178.188 176.094 -0.353 0.000 1.051 61 V CA 2.115 64.168 62.300 -0.413 0.000 1.018 61 V CB -0.841 30.707 31.823 -0.459 0.000 0.641 61 V HN 0.475 nan 8.190 nan 0.000 0.445 62 D N 0.225 120.427 120.400 -0.330 0.000 2.123 62 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 62 D C 2.214 178.305 176.300 -0.350 0.000 0.992 62 D CA 1.691 55.532 54.000 -0.265 0.000 0.833 62 D CB -0.316 40.370 40.800 -0.190 0.000 0.954 62 D HN 0.459 nan 8.370 nan 0.000 0.455 63 A N 0.629 123.127 122.820 -0.537 0.000 1.902 63 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 63 A C 2.562 179.684 177.584 -0.770 0.000 1.181 63 A CA 1.158 52.689 52.037 -0.843 0.000 0.623 63 A CB -0.715 17.346 19.000 -1.564 0.000 0.818 63 A HN 0.143 nan 8.150 nan 0.000 0.443 64 V N 0.025 119.552 119.914 -0.645 0.000 2.343 64 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 64 V C 2.619 178.544 176.094 -0.282 0.000 1.051 64 V CA 2.241 64.301 62.300 -0.400 0.000 1.036 64 V CB -0.826 30.486 31.823 -0.851 0.000 0.654 64 V HN 0.522 nan 8.190 nan 0.000 0.451 65 R N -0.361 119.982 120.500 -0.262 0.000 2.105 65 R HA -0.142 4.197 4.340 -0.000 0.000 0.239 65 R C 2.362 178.587 176.300 -0.124 0.000 1.135 65 R CA 1.921 57.930 56.100 -0.153 0.000 0.967 65 R CB -0.577 29.649 30.300 -0.124 0.000 0.861 65 R HN 0.514 nan 8.270 nan 0.000 0.442 66 T N 0.173 114.636 114.554 -0.152 0.000 2.851 66 T HA -0.123 4.227 4.350 -0.000 0.000 0.262 66 T C 1.594 176.261 174.700 -0.055 0.000 1.043 66 T CA 1.114 63.152 62.100 -0.104 0.000 1.140 66 T CB 0.010 68.804 68.868 -0.123 0.000 0.872 66 T HN 0.365 nan 8.240 nan 0.000 0.446 67 E N 0.671 120.848 120.200 -0.039 0.000 2.435 67 E HA -0.047 4.302 4.350 -0.000 0.000 0.195 67 E C -0.114 176.501 176.600 0.026 0.000 1.029 67 E CA 0.245 56.681 56.400 0.061 0.000 0.865 67 E CB 0.093 29.931 29.700 0.231 0.000 0.833 67 E HN -0.018 nan 8.360 nan 0.000 0.510 68 K N -0.705 119.673 120.400 -0.036 0.000 3.117 68 K HA -0.174 4.146 4.320 -0.000 0.000 0.269 68 K C 0.048 176.576 176.600 -0.119 0.000 1.098 68 K CA 0.933 57.176 56.287 -0.072 0.000 0.785 68 K CB -2.166 30.300 32.500 -0.056 0.000 1.242 68 K HN 0.481 nan 8.250 nan 0.000 0.491 69 G N -0.643 108.097 108.800 -0.101 0.000 2.373 69 G HA2 0.445 4.405 3.960 -0.000 0.000 0.250 69 G HA3 0.445 4.405 3.960 -0.000 0.000 0.250 69 G C -1.362 173.581 174.900 0.072 0.000 1.304 69 G CA -0.175 44.797 45.100 -0.212 0.000 0.948 69 G HN 0.596 nan 8.290 nan 0.000 0.474 70 F N -2.603 117.367 119.950 0.034 0.000 2.900 70 F HA 0.808 5.335 4.527 -0.001 0.000 0.321 70 F C -2.146 173.755 175.800 0.169 0.000 1.160 70 F CA -1.343 56.712 58.000 0.091 0.000 0.890 70 F CB 1.227 40.284 39.000 0.096 0.000 1.334 70 F HN 0.883 nan 8.300 nan 0.000 0.459 71 L N 2.671 124.146 121.223 0.421 0.000 2.343 71 L HA 0.765 5.105 4.340 -0.000 0.000 0.278 71 L C -1.674 175.345 176.870 0.249 0.000 0.996 71 L CA -0.839 54.216 54.840 0.358 0.000 0.831 71 L CB 1.401 43.550 42.059 0.150 0.000 1.232 71 L HN 0.796 nan 8.230 nan 0.000 0.413 72 L N 5.750 127.125 121.223 0.253 0.000 2.305 72 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 72 L C -1.469 175.372 176.870 -0.048 0.000 1.013 72 L CA -0.165 54.616 54.840 -0.100 0.000 0.819 72 L CB 1.390 43.373 42.059 -0.127 0.000 1.227 72 L HN 0.514 nan 8.230 nan 0.000 0.417 73 L N 5.275 126.430 121.223 -0.114 0.000 2.334 73 L HA 0.964 5.303 4.340 -0.000 0.000 0.276 73 L C -0.312 176.526 176.870 -0.052 0.000 1.014 73 L CA -0.206 54.610 54.840 -0.040 0.000 0.815 73 L CB 1.769 43.815 42.059 -0.022 0.000 1.268 73 L HN 0.807 nan 8.230 nan 0.000 0.428 74 A N 1.265 124.086 122.820 0.002 0.000 2.555 74 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 74 A C -1.181 176.458 177.584 0.091 0.000 1.060 74 A CA -0.513 51.537 52.037 0.022 0.000 0.710 74 A CB 1.443 20.427 19.000 -0.027 0.000 1.282 74 A HN 0.461 nan 8.150 nan 0.000 0.399 75 S N 1.061 116.855 115.700 0.157 0.000 2.449 75 S HA 0.775 5.244 4.470 -0.000 0.000 0.310 75 S C -0.541 174.326 174.600 0.446 0.000 1.096 75 S CA -0.506 57.870 58.200 0.293 0.000 1.095 75 S CB 0.762 64.089 63.200 0.211 0.000 1.007 75 S HN 1.160 nan 8.310 nan 0.000 0.474 76 L N 0.915 122.379 121.223 0.400 0.000 2.445 76 L HA 0.759 5.099 4.340 -0.000 0.000 0.262 76 L C -0.729 176.058 176.870 -0.138 0.000 0.974 76 L CA -1.063 53.866 54.840 0.148 0.000 0.822 76 L CB 1.973 44.097 42.059 0.109 0.000 1.339 76 L HN 0.546 nan 8.230 nan 0.000 0.409 77 R N 2.423 122.618 120.500 -0.509 0.000 2.358 77 R HA 0.429 4.769 4.340 -0.000 0.000 0.309 77 R C -0.957 175.215 176.300 -0.213 0.000 1.026 77 R CA -0.268 55.435 56.100 -0.662 0.000 0.909 77 R CB 1.366 30.826 30.300 -1.400 0.000 1.153 77 R HN 0.935 nan 8.270 nan 0.000 0.515 81 K N -0.321 120.042 120.400 -0.060 0.000 3.071 81 K HA -0.202 4.118 4.320 -0.000 0.000 0.265 81 K C -0.478 176.084 176.600 -0.064 0.000 1.060 81 K CA 1.512 57.768 56.287 -0.052 0.000 0.767 81 K CB -1.711 30.764 32.500 -0.041 0.000 1.241 81 K HN 0.815 nan 8.250 nan 0.000 0.486 82 T N -2.288 112.213 114.554 -0.088 0.000 2.908 82 T HA 0.570 4.919 4.350 -0.000 0.000 0.290 82 T C -0.233 174.410 174.700 -0.095 0.000 1.034 82 T CA -1.221 60.817 62.100 -0.103 0.000 1.010 82 T CB 1.927 70.700 68.868 -0.157 0.000 1.068 82 T HN 0.176 nan 8.240 nan 0.000 0.481 83 R N 0.924 121.379 120.500 -0.075 0.000 2.207 83 R HA 0.587 4.927 4.340 -0.000 0.000 0.334 83 R C 0.085 176.354 176.300 -0.052 0.000 1.013 83 R CA -0.717 55.356 56.100 -0.046 0.000 0.858 83 R CB 1.436 31.721 30.300 -0.025 0.000 1.094 83 R HN 0.893 nan 8.270 nan 0.000 0.457 84 G N 1.795 110.581 108.800 -0.023 0.000 2.557 84 G HA2 0.212 4.171 3.960 -0.000 0.000 0.310 84 G HA3 0.212 4.171 3.960 -0.000 0.000 0.310 84 G C -0.383 174.663 174.900 0.243 0.000 1.328 84 G CA -0.359 44.778 45.100 0.062 0.000 0.945 84 G HN 0.344 nan 8.290 nan 0.000 0.494 85 T N 3.604 118.267 114.554 0.182 0.000 2.834 85 T HA 0.123 4.472 4.350 -0.000 0.000 0.298 85 T C 1.679 176.439 174.700 0.100 0.000 0.966 85 T CA -0.134 62.026 62.100 0.100 0.000 1.141 85 T CB 1.187 70.074 68.868 0.032 0.000 0.905 85 T HN 0.322 nan 8.240 nan 0.000 0.535 86 L N 2.772 123.996 121.223 0.000 0.000 2.102 86 L HA 0.333 4.673 4.340 -0.000 0.000 0.202 86 L C 0.453 177.236 176.870 -0.146 0.000 1.076 86 L CA 0.948 55.711 54.840 -0.129 0.000 0.761 86 L CB -0.071 41.913 42.059 -0.126 0.000 0.921 86 L HN 0.431 nan 8.230 nan 0.000 0.444 87 L N -1.413 119.739 121.223 -0.118 0.000 2.465 87 L HA 0.740 5.080 4.340 -0.000 0.000 0.257 87 L C -1.283 175.509 176.870 -0.129 0.000 0.988 87 L CA -0.532 54.245 54.840 -0.105 0.000 0.827 87 L CB 2.420 44.452 42.059 -0.045 0.000 1.397 87 L HN -0.081 nan 8.230 nan 0.000 0.410 88 A N 1.993 124.754 122.820 -0.099 0.000 2.574 88 A HA 0.840 5.160 4.320 -0.000 0.000 0.297 88 A C -2.019 175.519 177.584 -0.077 0.000 1.062 88 A CA -0.438 51.532 52.037 -0.111 0.000 0.686 88 A CB 1.676 20.619 19.000 -0.096 0.000 1.285 88 A HN 0.416 nan 8.150 nan 0.000 0.403 89 L N 2.319 123.517 121.223 -0.041 0.000 2.301 89 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 89 L C 0.337 177.161 176.870 -0.076 0.000 1.022 89 L CA 0.056 54.845 54.840 -0.085 0.000 0.854 89 L CB 1.019 43.066 42.059 -0.020 0.000 1.226 89 L HN 0.805 nan 8.230 nan 0.000 0.429 90 E N 3.038 123.175 120.200 -0.105 0.000 2.231 90 E HA 0.546 4.896 4.350 -0.000 0.000 0.277 90 E C -0.537 176.006 176.600 -0.095 0.000 0.999 90 E CA -0.953 55.400 56.400 -0.078 0.000 0.827 90 E CB 1.287 30.951 29.700 -0.060 0.000 1.101 90 E HN 0.314 nan 8.360 nan 0.000 0.393 91 R N 1.887 122.339 120.500 -0.081 0.000 2.594 91 R HA 0.067 4.406 4.340 -0.000 0.000 0.272 91 R C 0.828 177.020 176.300 -0.179 0.000 1.074 91 R CA -0.106 55.936 56.100 -0.098 0.000 1.105 91 R CB 0.615 30.875 30.300 -0.068 0.000 1.008 91 R HN 0.616 nan 8.270 nan 0.000 0.472 92 K N 1.207 121.498 120.400 -0.182 0.000 2.211 92 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 92 K C 0.927 177.267 176.600 -0.433 0.000 1.050 92 K CA 1.535 57.659 56.287 -0.271 0.000 0.945 92 K CB 0.063 32.473 32.500 -0.149 0.000 0.732 92 K HN 0.614 nan 8.250 nan 0.000 0.451 93 D N -0.682 119.559 120.400 -0.265 0.000 2.349 93 D HA -0.134 4.506 4.640 -0.000 0.000 0.224 93 D C 0.040 176.276 176.300 -0.107 0.000 1.029 93 D CA 0.397 54.295 54.000 -0.169 0.000 0.879 93 D CB -0.258 40.510 40.800 -0.054 0.000 0.906 93 D HN 0.217 nan 8.370 nan 0.000 0.528 94 H N -1.085 117.977 119.070 -0.013 0.000 3.415 94 H HA -0.195 4.361 4.556 -0.000 0.000 0.213 94 H C 1.415 176.735 175.328 -0.012 0.000 1.091 94 H CA 1.041 57.081 56.048 -0.014 0.000 1.182 94 H CB -2.130 27.625 29.762 -0.012 0.000 1.160 94 H HN 0.455 nan 8.280 nan 0.000 0.319 95 S N -0.243 115.486 115.700 0.047 0.000 2.453 95 S HA 0.286 4.756 4.470 -0.000 0.000 0.231 95 S C 1.403 176.015 174.600 0.019 0.000 1.005 95 S CA 1.117 59.336 58.200 0.031 0.000 0.949 95 S CB 0.930 64.136 63.200 0.011 0.000 0.774 95 S HN 1.042 nan 8.310 nan 0.000 0.510 96 G N -0.363 108.444 108.800 0.011 0.000 2.345 96 G HA2 0.338 4.298 3.960 -0.000 0.000 0.285 96 G HA3 0.338 4.298 3.960 -0.000 0.000 0.285 96 G C -2.216 172.680 174.900 -0.007 0.000 1.297 96 G CA -1.070 44.033 45.100 0.005 0.000 0.875 96 G HN 0.281 nan 8.290 nan 0.000 0.506 97 Q N -1.005 118.792 119.800 -0.006 0.000 2.274 97 Q HA 0.586 4.926 4.340 -0.000 0.000 0.260 97 Q C 0.574 176.583 176.000 0.014 0.000 0.974 97 Q CA -0.768 55.030 55.803 -0.008 0.000 0.876 97 Q CB 2.846 31.574 28.738 -0.017 0.000 1.297 97 Q HN 0.581 nan 8.270 nan 0.000 0.446 98 V N 2.741 122.670 119.914 0.025 0.000 3.354 98 V HA 0.256 4.376 4.120 -0.000 0.000 0.258 98 V C -0.706 175.487 176.094 0.164 0.000 1.159 98 V CA 0.858 63.190 62.300 0.054 0.000 1.125 98 V CB 0.248 32.073 31.823 0.004 0.000 0.774 98 V HN 0.660 nan 8.190 nan 0.000 0.464 99 F N -0.038 119.891 119.950 -0.035 0.000 2.688 99 F HA 0.650 5.177 4.527 -0.000 0.000 0.308 99 F C -0.799 175.019 175.800 0.031 0.000 1.117 99 F CA -0.108 57.899 58.000 0.012 0.000 0.976 99 F CB 1.568 40.565 39.000 -0.006 0.000 1.291 99 F HN -0.015 nan 8.300 nan 0.000 0.439 100 S N 3.053 118.267 115.700 -0.811 0.000 2.552 100 S HA 0.801 5.270 4.470 -0.000 0.000 0.272 100 S C -2.427 171.754 174.600 -0.699 0.000 1.150 100 S CA -0.791 57.004 58.200 -0.674 0.000 0.849 100 S CB 1.537 64.582 63.200 -0.258 0.000 1.113 100 S HN 0.786 nan 8.310 nan 0.000 0.458 101 V N 2.025 121.675 119.914 -0.440 0.000 2.409 101 V HA 0.610 4.730 4.120 -0.000 0.000 0.290 101 V C -0.833 175.205 176.094 -0.093 0.000 1.017 101 V CA -0.532 61.642 62.300 -0.211 0.000 0.841 101 V CB 1.312 33.066 31.823 -0.116 0.000 1.003 101 V HN 0.836 nan 8.190 nan 0.000 0.426 102 V N 3.510 123.399 119.914 -0.042 0.000 2.448 102 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 102 V C 0.420 176.537 176.094 0.039 0.000 1.025 102 V CA -0.397 61.907 62.300 0.007 0.000 0.859 102 V CB 2.125 33.945 31.823 -0.004 0.000 0.988 102 V HN 0.829 nan 8.190 nan 0.000 0.431 103 S N 4.752 120.502 115.700 0.083 0.000 2.494 103 S HA 0.147 4.617 4.470 -0.000 0.000 0.312 103 S C 0.239 174.869 174.600 0.050 0.000 1.121 103 S CA -0.463 57.790 58.200 0.088 0.000 1.068 103 S CB -0.442 62.858 63.200 0.167 0.000 1.141 103 S HN 0.731 nan 8.310 nan 0.000 0.527 104 N N 4.206 122.923 118.700 0.028 0.000 2.482 104 N HA 0.203 4.943 4.740 -0.000 0.000 0.242 104 N C 1.114 176.624 175.510 0.000 0.000 1.100 104 N CA -0.003 53.052 53.050 0.009 0.000 0.946 104 N CB 0.901 39.392 38.487 0.008 0.000 1.227 104 N HN 0.765 nan 8.380 nan 0.000 0.508 105 G N 2.704 111.494 108.800 -0.016 0.000 2.572 105 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 105 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 105 G C 1.355 176.242 174.900 -0.022 0.000 1.133 105 G CA 0.375 45.461 45.100 -0.024 0.000 0.791 105 G HN 0.493 nan 8.290 nan 0.000 0.538 106 K N 0.258 120.646 120.400 -0.021 0.000 2.167 106 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 106 K C 2.523 179.117 176.600 -0.010 0.000 1.052 106 K CA 0.899 57.175 56.287 -0.017 0.000 0.956 106 K CB 0.110 32.599 32.500 -0.018 0.000 0.735 106 K HN 0.256 nan 8.250 nan 0.000 0.451 107 A N 0.359 123.175 122.820 -0.006 0.000 2.220 107 A HA 0.256 4.575 4.320 -0.000 0.000 0.211 107 A C 1.124 178.709 177.584 0.002 0.000 1.176 107 A CA 0.632 52.668 52.037 -0.001 0.000 0.834 107 A CB 0.162 19.163 19.000 0.002 0.000 0.868 107 A HN 0.327 nan 8.150 nan 0.000 0.488 108 G N 0.334 109.135 108.800 0.002 0.000 2.289 108 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.280 108 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.280 108 G C 0.223 175.130 174.900 0.011 0.000 1.089 108 G CA 0.983 46.087 45.100 0.006 0.000 0.939 108 G HN 1.716 nan 8.290 nan 0.000 0.499 109 T N -3.334 111.228 114.554 0.014 0.000 2.841 109 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 109 T C -0.791 173.924 174.700 0.026 0.000 1.166 109 T CA -0.796 61.315 62.100 0.018 0.000 1.007 109 T CB 2.444 71.321 68.868 0.016 0.000 1.253 109 T HN 1.339 nan 8.240 nan 0.000 0.511 110 L N 1.706 122.947 121.223 0.030 0.000 2.316 110 L HA 0.592 4.932 4.340 -0.000 0.000 0.280 110 L C -1.408 175.484 176.870 0.036 0.000 1.006 110 L CA -0.270 54.593 54.840 0.038 0.000 0.836 110 L CB 0.980 43.067 42.059 0.048 0.000 1.221 110 L HN 0.641 nan 8.230 nan 0.000 0.418 111 D N 5.961 126.378 120.400 0.028 0.000 2.225 111 D HA 0.431 5.071 4.640 -0.000 0.000 0.248 111 D C -0.610 175.704 176.300 0.024 0.000 1.096 111 D CA 0.254 54.270 54.000 0.026 0.000 0.863 111 D CB 1.854 42.664 40.800 0.015 0.000 1.156 111 D HN 0.442 nan 8.370 nan 0.000 0.450 112 L N 1.658 122.915 121.223 0.057 0.000 2.316 112 L HA 0.359 4.699 4.340 -0.000 0.000 0.280 112 L C -0.096 176.845 176.870 0.119 0.000 1.006 112 L CA -0.571 54.328 54.840 0.098 0.000 0.836 112 L CB 1.378 43.554 42.059 0.194 0.000 1.221 112 L HN 0.094 nan 8.230 nan 0.000 0.418 113 S N 4.224 119.970 115.700 0.076 0.000 2.454 113 S HA 0.798 5.267 4.470 -0.000 0.000 0.306 113 S C -0.614 174.135 174.600 0.249 0.000 1.100 113 S CA -0.543 57.727 58.200 0.117 0.000 1.087 113 S CB 1.795 65.016 63.200 0.035 0.000 1.019 113 S HN 0.248 nan 8.310 nan 0.000 0.480 114 L N 2.436 123.823 121.223 0.273 0.000 2.410 114 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 114 L C -0.084 176.924 176.870 0.230 0.000 0.983 114 L CA -0.186 54.840 54.840 0.310 0.000 0.822 114 L CB 2.130 44.365 42.059 0.293 0.000 1.285 114 L HN 0.544 nan 8.230 nan 0.000 0.409 115 T N 2.452 117.104 114.554 0.164 0.000 2.791 115 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 115 T C -0.755 174.001 174.700 0.093 0.000 0.999 115 T CA -0.401 61.757 62.100 0.096 0.000 0.952 115 T CB 1.186 70.080 68.868 0.044 0.000 0.938 115 T HN 0.211 nan 8.240 nan 0.000 0.444 116 V N 4.499 124.483 119.914 0.116 0.000 2.577 116 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 116 V C 0.144 176.281 176.094 0.071 0.000 1.042 116 V CA -0.858 61.500 62.300 0.098 0.000 0.872 116 V CB 1.600 33.501 31.823 0.131 0.000 0.998 116 V HN 1.017 nan 8.190 nan 0.000 0.423 117 Q N 3.158 122.981 119.800 0.039 0.000 2.494 117 Q HA -0.262 4.078 4.340 -0.000 0.000 0.266 117 Q C 1.238 177.244 176.000 0.009 0.000 1.053 117 Q CA 1.099 56.917 55.803 0.025 0.000 1.029 117 Q CB -1.533 27.226 28.738 0.035 0.000 1.423 117 Q HN 1.684 nan 8.270 nan 0.000 0.516 118 G N -0.641 108.160 108.800 0.001 0.000 2.253 118 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 118 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 118 G C 0.022 174.896 174.900 -0.042 0.000 0.998 118 G CA 0.410 45.502 45.100 -0.015 0.000 0.621 118 G HN 0.276 nan 8.290 nan 0.000 0.524 119 K N 1.011 121.372 120.400 -0.065 0.000 2.227 119 K HA 0.477 4.797 4.320 -0.000 0.000 0.280 119 K C 0.112 176.545 176.600 -0.278 0.000 1.041 119 K CA -0.349 55.833 56.287 -0.174 0.000 0.905 119 K CB 1.492 33.868 32.500 -0.206 0.000 1.068 119 K HN 0.343 nan 8.250 nan 0.000 0.470 120 Q N 3.201 122.849 119.800 -0.254 0.000 2.278 120 Q HA 0.141 4.481 4.340 -0.000 0.000 0.257 120 Q C -1.234 174.606 176.000 -0.267 0.000 0.928 120 Q CA -0.638 55.055 55.803 -0.183 0.000 0.932 120 Q CB 0.636 29.335 28.738 -0.066 0.000 1.221 120 Q HN 0.584 nan 8.270 nan 0.000 0.434 121 H N 1.517 120.614 119.070 0.045 0.000 2.481 121 H HA 0.493 5.049 4.556 -0.000 0.000 0.333 121 H C -0.985 174.376 175.328 0.055 0.000 1.066 121 H CA -0.675 55.399 56.048 0.044 0.000 1.209 121 H CB 1.679 31.470 29.762 0.047 0.000 1.445 121 H HN 0.284 nan 8.280 nan 0.000 0.488 122 V N 4.495 124.497 119.914 0.147 0.000 2.540 122 V HA 0.405 4.524 4.120 -0.000 0.000 0.302 122 V C -0.529 175.617 176.094 0.088 0.000 1.035 122 V CA -0.751 61.611 62.300 0.102 0.000 0.873 122 V CB 1.914 33.772 31.823 0.058 0.000 0.992 122 V HN 0.509 nan 8.190 nan 0.000 0.428 123 V N 2.961 122.924 119.914 0.082 0.000 2.656 123 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 123 V C -0.080 176.044 176.094 0.050 0.000 1.051 123 V CA -0.420 61.916 62.300 0.061 0.000 0.893 123 V CB 2.445 34.303 31.823 0.057 0.000 0.999 123 V HN 0.866 nan 8.190 nan 0.000 0.426 124 S N 2.662 118.383 115.700 0.035 0.000 2.462 124 S HA 0.540 5.010 4.470 -0.000 0.000 0.294 124 S C -0.295 174.318 174.600 0.022 0.000 1.144 124 S CA -0.492 57.725 58.200 0.028 0.000 1.088 124 S CB 1.655 64.868 63.200 0.021 0.000 1.009 124 S HN 0.472 nan 8.310 nan 0.000 0.484 125 V N 4.505 124.432 119.914 0.022 0.000 2.353 125 V HA 0.176 4.296 4.120 -0.000 0.000 0.264 125 V C 0.583 176.682 176.094 0.009 0.000 1.049 125 V CA -0.450 61.857 62.300 0.012 0.000 0.896 125 V CB 0.179 32.010 31.823 0.013 0.000 1.025 125 V HN 0.830 nan 8.190 nan 0.000 0.475 126 E N 3.693 123.895 120.200 0.003 0.000 2.410 126 E HA 0.165 4.515 4.350 -0.000 0.000 0.255 126 E C 0.130 176.731 176.600 0.001 0.000 1.194 126 E CA -0.345 56.057 56.400 0.003 0.000 0.955 126 E CB 0.270 29.971 29.700 0.001 0.000 0.988 126 E HN 0.567 nan 8.360 nan 0.000 0.461 127 E N -1.198 119.004 120.200 0.004 0.000 2.228 127 E HA -0.238 4.112 4.350 -0.000 0.000 0.213 127 E C -1.040 175.565 176.600 0.009 0.000 1.282 127 E CA 1.005 57.408 56.400 0.006 0.000 0.707 127 E CB -1.541 28.160 29.700 0.002 0.000 1.150 127 E HN 0.528 nan 8.360 nan 0.000 0.362 128 A N 1.235 124.063 122.820 0.014 0.000 3.216 128 A HA 0.496 4.816 4.320 -0.000 0.000 0.321 128 A C -0.071 177.529 177.584 0.027 0.000 1.042 128 A CA -0.486 51.564 52.037 0.022 0.000 0.838 128 A CB 0.585 19.598 19.000 0.023 0.000 1.136 128 A HN 0.193 nan 8.150 nan 0.000 0.483 129 L N 1.804 123.041 121.223 0.025 0.000 2.260 129 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 129 L C 0.355 177.245 176.870 0.033 0.000 1.057 129 L CA -0.290 54.564 54.840 0.023 0.000 0.811 129 L CB 1.143 43.210 42.059 0.013 0.000 1.184 129 L HN 0.709 nan 8.230 nan 0.000 0.429 130 L N 4.174 125.421 121.223 0.039 0.000 2.766 130 L HA 0.344 4.684 4.340 -0.000 0.000 0.242 130 L C 1.048 177.940 176.870 0.037 0.000 1.136 130 L CA -0.083 54.790 54.840 0.055 0.000 0.933 130 L CB 0.318 42.427 42.059 0.084 0.000 1.241 130 L HN 0.605 nan 8.230 nan 0.000 0.522 131 A N 1.505 124.330 122.820 0.009 0.000 3.015 131 A HA 0.498 4.818 4.320 -0.000 0.000 0.293 131 A C 0.398 177.958 177.584 -0.039 0.000 1.572 131 A CA -0.088 51.930 52.037 -0.031 0.000 1.274 131 A CB -0.863 18.107 19.000 -0.049 0.000 1.156 131 A HN 0.276 nan 8.150 nan 0.000 0.562 132 T N -2.497 112.033 114.554 -0.040 0.000 2.893 132 T HA 0.542 4.891 4.350 -0.000 0.000 0.291 132 T C 0.964 175.622 174.700 -0.070 0.000 1.028 132 T CA 0.081 62.158 62.100 -0.039 0.000 0.995 132 T CB 1.612 70.472 68.868 -0.012 0.000 1.051 132 T HN 0.576 nan 8.240 nan 0.000 0.470 133 G N 1.056 109.814 108.800 -0.069 0.000 2.740 133 G HA2 0.142 4.102 3.960 -0.000 0.000 0.208 133 G HA3 0.142 4.102 3.960 -0.000 0.000 0.208 133 G C 0.380 175.211 174.900 -0.116 0.000 1.148 133 G CA 0.286 45.329 45.100 -0.095 0.000 0.795 133 G HN 0.625 nan 8.290 nan 0.000 0.526 134 Q N -1.431 118.315 119.800 -0.089 0.000 2.418 134 Q HA 0.341 4.681 4.340 -0.000 0.000 0.276 134 Q C -0.943 175.010 176.000 -0.078 0.000 1.081 134 Q CA -1.096 54.671 55.803 -0.060 0.000 0.864 134 Q CB 0.964 29.726 28.738 0.039 0.000 1.384 134 Q HN 0.369 nan 8.270 nan 0.000 0.467 135 W N 1.452 122.777 121.300 0.041 0.000 2.253 135 W HA 0.229 4.887 4.660 -0.003 0.000 0.322 135 W C 0.602 177.148 176.519 0.046 0.000 1.342 135 W CA 0.231 57.604 57.345 0.047 0.000 1.218 135 W CB 0.629 30.109 29.460 0.033 0.000 1.205 135 W HN 0.014 nan 8.180 nan 0.000 0.551 136 K N 2.199 122.799 120.400 0.334 0.000 2.443 136 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 136 K C -1.032 175.710 176.600 0.237 0.000 0.972 136 K CA -1.140 55.280 56.287 0.221 0.000 0.833 136 K CB 2.311 34.897 32.500 0.143 0.000 1.317 136 K HN 0.246 nan 8.250 nan 0.000 0.441 137 S N 1.881 117.679 115.700 0.164 0.000 2.532 137 S HA 0.669 5.139 4.470 -0.000 0.000 0.299 137 S C -0.771 173.898 174.600 0.115 0.000 1.105 137 S CA -0.853 57.428 58.200 0.135 0.000 1.018 137 S CB 0.488 63.746 63.200 0.097 0.000 1.021 137 S HN 0.568 nan 8.310 nan 0.000 0.483 138 I N 1.391 122.024 120.570 0.106 0.000 2.740 138 I HA 0.767 4.937 4.170 -0.000 0.000 0.303 138 I C -0.942 175.241 176.117 0.110 0.000 1.044 138 I CA -0.541 60.826 61.300 0.112 0.000 1.064 138 I CB 2.554 40.614 38.000 0.101 0.000 1.249 138 I HN 0.416 nan 8.210 nan 0.000 0.433 139 T N 6.380 121.032 114.554 0.163 0.000 2.930 139 T HA 0.439 4.789 4.350 -0.000 0.000 0.313 139 T C -0.841 174.018 174.700 0.266 0.000 1.019 139 T CA -0.200 62.007 62.100 0.178 0.000 1.004 139 T CB 0.950 69.904 68.868 0.144 0.000 0.987 139 T HN 0.501 nan 8.240 nan 0.000 0.456 140 L N 4.897 126.255 121.223 0.224 0.000 2.262 140 L HA 0.655 4.995 4.340 -0.000 0.000 0.288 140 L C -1.248 175.808 176.870 0.309 0.000 1.035 140 L CA -0.747 54.240 54.840 0.246 0.000 0.820 140 L CB 0.262 42.458 42.059 0.229 0.000 1.204 140 L HN 0.534 nan 8.230 nan 0.000 0.424 141 F N 6.237 126.245 119.950 0.097 0.000 2.385 141 F HA 0.614 5.141 4.527 -0.000 0.000 0.360 141 F C -0.850 174.885 175.800 -0.107 0.000 1.122 141 F CA -0.805 57.207 58.000 0.020 0.000 1.090 141 F CB 1.129 40.187 39.000 0.096 0.000 1.150 141 F HN 0.151 nan 8.300 nan 0.000 0.472 142 V N 6.465 125.937 119.914 -0.737 0.000 2.448 142 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 142 V C -0.802 174.701 176.094 -0.986 0.000 1.025 142 V CA -0.640 61.151 62.300 -0.848 0.000 0.859 142 V CB 1.597 32.863 31.823 -0.929 0.000 0.988 142 V HN 0.739 nan 8.190 nan 0.000 0.431 143 Q N 3.209 122.541 119.800 -0.780 0.000 2.263 143 Q HA 0.522 4.862 4.340 -0.000 0.000 0.266 143 Q C -0.130 175.677 176.000 -0.321 0.000 1.002 143 Q CA -0.177 55.293 55.803 -0.554 0.000 0.790 143 Q CB 1.766 30.142 28.738 -0.605 0.000 1.272 143 Q HN 0.781 nan 8.270 nan 0.000 0.435 144 E N 1.509 121.574 120.200 -0.225 0.000 3.130 144 E HA -0.266 4.083 4.350 -0.000 0.000 0.381 144 E C -0.581 175.931 176.600 -0.146 0.000 1.488 144 E CA 2.446 58.758 56.400 -0.146 0.000 1.362 144 E CB -0.865 28.767 29.700 -0.113 0.000 1.656 144 E HN 0.968 nan 8.360 nan 0.000 0.504 145 D N 0.815 121.143 120.400 -0.121 0.000 2.462 145 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 145 D C -0.122 176.114 176.300 -0.107 0.000 1.173 145 D CA -0.013 53.925 54.000 -0.103 0.000 0.831 145 D CB -0.110 40.642 40.800 -0.079 0.000 1.001 145 D HN 0.206 nan 8.370 nan 0.000 0.499 146 R N 0.451 120.861 120.500 -0.149 0.000 2.338 146 R HA 0.741 5.081 4.340 -0.000 0.000 0.317 146 R C -0.717 175.466 176.300 -0.194 0.000 0.968 146 R CA -0.722 55.292 56.100 -0.143 0.000 0.849 146 R CB 2.145 32.366 30.300 -0.132 0.000 1.128 146 R HN 0.076 nan 8.270 nan 0.000 0.448 147 A N 3.081 125.826 122.820 -0.126 0.000 2.342 147 A HA 0.425 4.745 4.320 -0.000 0.000 0.323 147 A C -0.880 176.662 177.584 -0.071 0.000 1.125 147 A CA -0.702 51.266 52.037 -0.115 0.000 0.785 147 A CB 1.334 20.304 19.000 -0.050 0.000 1.221 147 A HN 0.682 nan 8.150 nan 0.000 0.463 148 Q N 0.979 120.757 119.800 -0.038 0.000 2.304 148 Q HA 0.527 4.867 4.340 -0.000 0.000 0.270 148 Q C -1.652 174.301 176.000 -0.077 0.000 1.035 148 Q CA -0.705 55.062 55.803 -0.060 0.000 0.781 148 Q CB 2.640 31.415 28.738 0.062 0.000 1.261 148 Q HN 0.651 nan 8.270 nan 0.000 0.444 149 L N 2.563 123.657 121.223 -0.215 0.000 2.346 149 L HA 0.551 4.890 4.340 -0.000 0.000 0.276 149 L C -1.945 174.738 176.870 -0.311 0.000 1.006 149 L CA -0.409 54.356 54.840 -0.126 0.000 0.817 149 L CB 1.081 43.120 42.059 -0.034 0.000 1.272 149 L HN 0.475 nan 8.230 nan 0.000 0.421 150 Y N 5.345 125.682 120.300 0.062 0.000 2.338 150 Y HA 0.580 5.129 4.550 -0.001 0.000 0.333 150 Y C -0.413 175.515 175.900 0.047 0.000 0.968 150 Y CA -0.621 57.507 58.100 0.048 0.000 1.123 150 Y CB 1.608 40.091 38.460 0.039 0.000 1.165 150 Y HN 0.394 nan 8.280 nan 0.000 0.452 151 I N 4.729 125.400 120.570 0.169 0.000 2.328 151 I HA 0.210 4.379 4.170 -0.000 0.000 0.287 151 I C -0.276 175.912 176.117 0.118 0.000 1.012 151 I CA -0.111 61.264 61.300 0.125 0.000 1.195 151 I CB 0.687 38.739 38.000 0.088 0.000 1.350 151 I HN 0.770 nan 8.210 nan 0.000 0.464 152 D N 3.498 123.964 120.400 0.110 0.000 4.230 152 D HA -0.280 4.360 4.640 -0.000 0.000 0.138 152 D C 0.298 176.644 176.300 0.078 0.000 0.772 152 D CA 1.634 55.684 54.000 0.084 0.000 1.136 152 D CB -0.584 40.262 40.800 0.077 0.000 0.547 152 D HN 0.564 nan 8.370 nan 0.000 0.537 153 C N 2.301 121.644 119.300 0.071 0.000 2.778 153 C HA 0.396 4.856 4.460 -0.000 0.000 0.252 153 C C 0.569 175.609 174.990 0.083 0.000 1.693 153 C CA -0.658 58.399 59.018 0.065 0.000 1.724 153 C CB -0.676 27.086 27.740 0.037 0.000 3.153 153 C HN 0.203 nan 8.230 nan 0.000 0.493 154 E N 1.033 121.296 120.200 0.105 0.000 2.561 154 E HA 0.317 4.667 4.350 -0.000 0.000 0.254 154 E C 0.054 176.719 176.600 0.108 0.000 1.213 154 E CA -0.615 55.838 56.400 0.089 0.000 0.995 154 E CB 0.953 30.695 29.700 0.070 0.000 1.233 154 E HN 0.396 nan 8.360 nan 0.000 0.556 158 N N 0.149 118.799 118.700 -0.082 0.000 2.381 158 N HA 0.906 5.646 4.740 -0.000 0.000 0.294 158 N C -1.298 174.189 175.510 -0.038 0.000 1.216 158 N CA -0.638 52.373 53.050 -0.064 0.000 0.803 158 N CB 2.213 40.669 38.487 -0.052 0.000 1.372 158 N HN 0.537 nan 8.380 nan 0.000 0.500 159 A N 0.200 123.000 122.820 -0.033 0.000 2.594 159 A HA 0.536 4.855 4.320 -0.000 0.000 0.296 159 A C -1.642 175.927 177.584 -0.025 0.000 1.061 159 A CA -0.679 51.346 52.037 -0.019 0.000 0.689 159 A CB 1.047 20.045 19.000 -0.005 0.000 1.280 159 A HN 0.630 nan 8.150 nan 0.000 0.406 160 E N 1.172 121.361 120.200 -0.019 0.000 2.166 160 E HA 0.563 4.912 4.350 -0.000 0.000 0.275 160 E C -0.841 175.747 176.600 -0.020 0.000 0.941 160 E CA -0.491 55.893 56.400 -0.027 0.000 0.784 160 E CB 1.818 31.502 29.700 -0.026 0.000 1.115 160 E HN 0.569 nan 8.360 nan 0.000 0.399 161 L N 2.252 123.456 121.223 -0.032 0.000 2.421 161 L HA 0.170 4.509 4.340 -0.000 0.000 0.263 161 L C 1.092 177.921 176.870 -0.069 0.000 1.122 161 L CA -0.381 54.442 54.840 -0.029 0.000 0.804 161 L CB 0.611 42.655 42.059 -0.026 0.000 1.150 161 L HN 0.611 nan 8.230 nan 0.000 0.457 162 D N 0.252 120.581 120.400 -0.118 0.000 2.317 162 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 162 D C -0.001 176.144 176.300 -0.258 0.000 0.966 162 D CA 0.736 54.610 54.000 -0.210 0.000 0.876 162 D CB 0.593 41.188 40.800 -0.342 0.000 0.927 162 D HN 0.288 nan 8.370 nan 0.000 0.519 163 V N -2.650 117.134 119.914 -0.217 0.000 3.114 163 V HA 0.557 4.676 4.120 -0.000 0.000 0.308 163 V C -2.915 173.126 176.094 -0.087 0.000 1.168 163 V CA -2.070 60.138 62.300 -0.153 0.000 1.015 163 V CB 2.236 33.962 31.823 -0.161 0.000 1.050 163 V HN -0.276 nan 8.190 nan 0.000 0.433 164 P HA 0.285 nan 4.420 nan 0.000 0.274 164 P C 0.713 177.989 177.300 -0.040 0.000 1.231 164 P CA -0.102 62.961 63.100 -0.062 0.000 0.790 164 P CB 1.498 33.165 31.700 -0.055 0.000 0.951 165 I N 2.160 122.693 120.570 -0.061 0.000 2.335 165 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 165 I C 2.229 178.399 176.117 0.089 0.000 1.129 165 I CA 1.627 62.915 61.300 -0.020 0.000 1.402 165 I CB -0.829 37.097 38.000 -0.123 0.000 1.069 165 I HN 0.374 nan 8.210 nan 0.000 0.424 166 Q N -0.337 119.476 119.800 0.022 0.000 2.364 166 Q HA -0.161 4.178 4.340 -0.000 0.000 0.207 166 Q C 2.073 178.127 176.000 0.089 0.000 0.970 166 Q CA 1.628 57.467 55.803 0.059 0.000 0.888 166 Q CB -1.130 27.597 28.738 -0.019 0.000 0.951 166 Q HN 0.545 nan 8.270 nan 0.000 0.469 167 S N 0.311 116.043 115.700 0.053 0.000 2.399 167 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 167 S C 1.884 176.507 174.600 0.039 0.000 1.022 167 S CA 1.082 59.302 58.200 0.034 0.000 0.983 167 S CB -0.056 63.153 63.200 0.014 0.000 0.803 167 S HN 0.304 nan 8.310 nan 0.000 0.480 168 V N 0.434 120.380 119.914 0.053 0.000 2.446 168 V HA 0.142 4.262 4.120 -0.000 0.000 0.244 168 V C 0.856 176.868 176.094 -0.136 0.000 1.039 168 V CA 0.862 63.132 62.300 -0.051 0.000 1.045 168 V CB -0.736 31.002 31.823 -0.142 0.000 0.681 168 V HN 0.493 nan 8.190 nan 0.000 0.459 169 F N 1.788 121.692 119.950 -0.078 0.000 2.662 169 F HA 0.226 4.753 4.527 -0.001 0.000 0.365 169 F C 1.184 176.924 175.800 -0.099 0.000 1.222 169 F CA 0.040 57.979 58.000 -0.102 0.000 1.315 169 F CB -0.811 38.101 39.000 -0.147 0.000 1.711 169 F HN -0.021 nan 8.300 nan 0.000 0.651 170 T N 0.123 114.682 114.554 0.008 0.000 2.802 170 T HA 0.094 4.444 4.350 -0.000 0.000 0.305 170 T C 1.896 176.580 174.700 -0.027 0.000 1.053 170 T CA -0.288 61.808 62.100 -0.007 0.000 1.058 170 T CB 0.844 69.702 68.868 -0.017 0.000 0.988 170 T HN 0.576 nan 8.240 nan 0.000 0.539 171 R N 0.579 121.061 120.500 -0.030 0.000 2.083 171 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 171 R C 0.857 177.127 176.300 -0.050 0.000 1.137 171 R CA 1.868 57.942 56.100 -0.044 0.000 0.951 171 R CB -0.114 30.165 30.300 -0.035 0.000 0.851 171 R HN 0.641 nan 8.270 nan 0.000 0.434 172 D N 0.394 120.773 120.400 -0.035 0.000 2.460 172 D HA -0.003 4.637 4.640 -0.000 0.000 0.229 172 D C 1.151 177.440 176.300 -0.017 0.000 1.170 172 D CA -0.002 53.983 54.000 -0.026 0.000 0.827 172 D CB 0.378 41.168 40.800 -0.016 0.000 0.973 172 D HN 0.041 nan 8.370 nan 0.000 0.496 173 L N 1.417 122.622 121.223 -0.032 0.000 2.046 173 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 173 L C 2.063 178.992 176.870 0.098 0.000 1.077 173 L CA 1.544 56.385 54.840 0.001 0.000 0.747 173 L CB -0.498 41.530 42.059 -0.050 0.000 0.896 173 L HN 0.065 nan 8.230 nan 0.000 0.432 174 A N -1.484 121.376 122.820 0.066 0.000 2.178 174 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 174 A C 2.314 179.973 177.584 0.125 0.000 1.157 174 A CA 1.420 53.584 52.037 0.213 0.000 0.689 174 A CB -0.810 18.250 19.000 0.100 0.000 0.787 174 A HN 0.644 nan 8.150 nan 0.000 0.465 175 S N -0.714 115.020 115.700 0.057 0.000 2.535 175 S HA 0.168 4.638 4.470 -0.000 0.000 0.214 175 S C 1.297 175.906 174.600 0.015 0.000 0.980 175 S CA 0.493 58.711 58.200 0.029 0.000 0.907 175 S CB -0.453 62.754 63.200 0.011 0.000 0.790 175 S HN 0.897 nan 8.310 nan 0.000 0.510 176 I N -2.802 117.779 120.570 0.019 0.000 4.439 176 I HA 0.722 4.892 4.170 -0.000 0.000 0.331 176 I C 0.247 176.352 176.117 -0.019 0.000 1.345 176 I CA -0.638 60.658 61.300 -0.007 0.000 1.193 176 I CB 0.760 38.753 38.000 -0.011 0.000 1.221 176 I HN 0.272 nan 8.210 nan 0.000 0.429 177 A N 1.999 124.827 122.820 0.013 0.000 2.566 177 A HA 0.916 5.236 4.320 -0.000 0.000 0.292 177 A C -0.948 176.588 177.584 -0.080 0.000 1.112 177 A CA -0.853 51.165 52.037 -0.032 0.000 0.707 177 A CB 1.481 20.472 19.000 -0.014 0.000 1.302 177 A HN 0.407 nan 8.150 nan 0.000 0.409 178 R N 0.235 120.601 120.500 -0.222 0.000 2.651 178 R HA 0.716 5.055 4.340 -0.000 0.000 0.278 178 R C -1.757 174.241 176.300 -0.503 0.000 1.010 178 R CA -0.790 55.085 56.100 -0.375 0.000 0.896 178 R CB 1.361 31.542 30.300 -0.198 0.000 1.211 178 R HN 0.588 nan 8.270 nan 0.000 0.456 179 L N 2.396 123.178 121.223 -0.735 0.000 2.319 179 L HA 0.408 4.747 4.340 -0.000 0.000 0.280 179 L C -0.670 176.049 176.870 -0.252 0.000 1.099 179 L CA 0.091 54.620 54.840 -0.519 0.000 0.828 179 L CB 0.497 42.213 42.059 -0.572 0.000 1.150 179 L HN 0.574 nan 8.230 nan 0.000 0.442 180 R N 5.408 125.805 120.500 -0.171 0.000 2.670 180 R HA 0.530 4.869 4.340 -0.000 0.000 0.289 180 R C -1.012 175.220 176.300 -0.114 0.000 0.965 180 R CA -0.811 55.218 56.100 -0.118 0.000 0.899 180 R CB 2.073 32.320 30.300 -0.089 0.000 1.173 180 R HN 0.759 nan 8.270 nan 0.000 0.456 181 I N 0.688 121.181 120.570 -0.129 0.000 2.460 181 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 181 I C 0.677 176.731 176.117 -0.104 0.000 0.989 181 I CA 0.449 61.638 61.300 -0.186 0.000 1.173 181 I CB 1.547 39.314 38.000 -0.389 0.000 1.338 181 I HN 0.897 nan 8.210 nan 0.000 0.456 182 A N 4.518 127.285 122.820 -0.089 0.000 3.413 182 A HA -0.296 4.024 4.320 -0.000 0.000 0.268 182 A C 0.551 178.178 177.584 0.073 0.000 1.128 182 A CA 1.791 53.846 52.037 0.031 0.000 1.062 182 A CB -1.841 17.222 19.000 0.104 0.000 1.121 182 A HN 0.732 nan 8.150 nan 0.000 0.895 183 K N -0.721 119.690 120.400 0.018 0.000 2.376 183 K HA 0.565 4.884 4.320 -0.000 0.000 0.257 183 K C 0.535 177.134 176.600 -0.003 0.000 0.939 183 K CA 0.113 56.411 56.287 0.018 0.000 0.809 183 K CB 1.266 33.770 32.500 0.008 0.000 1.121 183 K HN 0.639 nan 8.250 nan 0.000 0.425 184 G N 2.287 111.090 108.800 0.005 0.000 3.310 184 G HA2 0.436 4.396 3.960 -0.000 0.000 0.174 184 G HA3 0.436 4.396 3.960 -0.000 0.000 0.174 184 G C -0.103 174.794 174.900 -0.005 0.000 1.097 184 G CA -0.386 44.707 45.100 -0.011 0.000 0.795 184 G HN 0.706 nan 8.290 nan 0.000 0.670 185 G N -0.912 107.884 108.800 -0.007 0.000 2.750 185 G HA2 0.337 4.297 3.960 -0.000 0.000 0.250 185 G HA3 0.337 4.297 3.960 -0.000 0.000 0.250 185 G C 1.347 176.246 174.900 -0.002 0.000 1.230 185 G CA 0.463 45.559 45.100 -0.005 0.000 0.883 185 G HN 0.727 nan 8.290 nan 0.000 0.573 186 V N 0.940 120.852 119.914 -0.003 0.000 2.250 186 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 186 V C 2.151 178.242 176.094 -0.005 0.000 1.060 186 V CA 2.557 64.854 62.300 -0.004 0.000 1.030 186 V CB -0.745 31.075 31.823 -0.006 0.000 0.643 186 V HN 0.761 nan 8.190 nan 0.000 0.445 187 N N -0.450 118.245 118.700 -0.008 0.000 2.268 187 N HA 0.047 4.787 4.740 -0.000 0.000 0.204 187 N C 0.058 175.560 175.510 -0.014 0.000 1.124 187 N CA 0.078 53.121 53.050 -0.012 0.000 0.838 187 N CB 0.266 38.743 38.487 -0.016 0.000 0.994 187 N HN 0.430 nan 8.380 nan 0.000 0.489 188 D N -0.010 120.386 120.400 -0.005 0.000 2.427 188 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 188 D C -0.351 175.962 176.300 0.022 0.000 1.157 188 D CA -0.044 53.956 54.000 0.000 0.000 0.828 188 D CB -0.079 40.722 40.800 0.002 0.000 0.974 188 D HN 0.105 nan 8.370 nan 0.000 0.498 189 N N 0.750 119.464 118.700 0.023 0.000 2.492 189 N HA 0.016 4.756 4.740 -0.000 0.000 0.262 189 N C -0.242 175.317 175.510 0.082 0.000 1.202 189 N CA -0.173 52.913 53.050 0.059 0.000 0.926 189 N CB 0.346 38.860 38.487 0.046 0.000 1.078 189 N HN 0.055 nan 8.380 nan 0.000 0.454 190 F N 1.516 121.466 119.950 -0.000 0.000 2.578 190 F HA -0.013 4.513 4.527 -0.002 0.000 0.376 190 F C 0.558 176.362 175.800 0.006 0.000 1.085 190 F CA 0.237 58.240 58.000 0.004 0.000 1.260 190 F CB 0.377 39.388 39.000 0.019 0.000 1.095 190 F HN 0.324 nan 8.300 nan 0.000 0.573 191 Q N 5.128 124.573 119.800 -0.591 0.000 2.394 191 Q HA 0.573 4.912 4.340 -0.000 0.000 0.259 191 Q C 0.171 175.867 176.000 -0.507 0.000 1.021 191 Q CA -0.187 55.394 55.803 -0.369 0.000 0.805 191 Q CB 1.463 30.036 28.738 -0.274 0.000 1.226 191 Q HN 1.033 nan 8.270 nan 0.000 0.476 192 G N 0.510 109.238 108.800 -0.120 0.000 2.288 192 G HA2 0.035 3.994 3.960 -0.000 0.000 0.227 192 G HA3 0.035 3.994 3.960 -0.000 0.000 0.227 192 G C -1.572 173.470 174.900 0.236 0.000 1.339 192 G CA -0.691 44.406 45.100 -0.004 0.000 1.057 192 G HN 0.361 nan 8.290 nan 0.000 0.470 193 V N 0.870 120.904 119.914 0.201 0.000 2.680 193 V HA 0.807 4.926 4.120 -0.000 0.000 0.309 193 V C 0.041 176.225 176.094 0.150 0.000 1.052 193 V CA -0.618 61.767 62.300 0.143 0.000 0.908 193 V CB 1.502 33.325 31.823 0.001 0.000 1.001 193 V HN 0.723 nan 8.190 nan 0.000 0.431 194 L N 3.294 124.677 121.223 0.266 0.000 2.341 194 L HA 0.774 5.114 4.340 -0.000 0.000 0.267 194 L C -0.639 176.511 176.870 0.467 0.000 1.009 194 L CA -0.457 54.572 54.840 0.314 0.000 0.819 194 L CB 2.226 44.465 42.059 0.299 0.000 1.323 194 L HN 0.739 nan 8.230 nan 0.000 0.425 195 Q N 1.559 121.624 119.800 0.443 0.000 2.352 195 Q HA 0.255 4.595 4.340 -0.000 0.000 0.270 195 Q C -1.119 175.021 176.000 0.232 0.000 1.006 195 Q CA -0.556 55.419 55.803 0.288 0.000 0.880 195 Q CB 1.687 30.471 28.738 0.077 0.000 1.392 195 Q HN 0.718 nan 8.270 nan 0.000 0.401 196 N N 1.189 120.030 118.700 0.235 0.000 2.714 196 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 196 N C -0.984 174.590 175.510 0.107 0.000 1.024 196 N CA 0.399 53.541 53.050 0.155 0.000 0.726 196 N CB -0.705 37.822 38.487 0.066 0.000 0.908 196 N HN 0.235 nan 8.380 nan 0.000 0.542 197 V N 1.343 121.324 119.914 0.110 0.000 2.387 197 V HA 0.249 4.368 4.120 -0.000 0.000 0.260 197 V C 0.726 176.780 176.094 -0.066 0.000 1.054 197 V CA 0.348 62.617 62.300 -0.053 0.000 0.967 197 V CB 0.479 32.188 31.823 -0.190 0.000 1.036 197 V HN 0.262 nan 8.190 nan 0.000 0.481 198 R N 3.814 124.248 120.500 -0.110 0.000 2.771 198 R HA 0.607 4.947 4.340 -0.000 0.000 0.274 198 R C -1.532 174.656 176.300 -0.188 0.000 0.987 198 R CA -0.707 55.365 56.100 -0.047 0.000 0.908 198 R CB 2.282 32.608 30.300 0.043 0.000 1.213 198 R HN 0.455 nan 8.270 nan 0.000 0.468 199 F N 1.189 121.170 119.950 0.051 0.000 2.404 199 F HA 0.402 4.929 4.527 0.000 0.000 0.354 199 F C -0.086 175.644 175.800 -0.117 0.000 1.122 199 F CA -0.699 57.231 58.000 -0.117 0.000 1.080 199 F CB 1.817 40.731 39.000 -0.143 0.000 1.131 199 F HN 0.023 nan 8.300 nan 0.000 0.471 200 V N 5.007 124.837 119.914 -0.141 0.000 2.495 200 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 200 V C -0.569 175.347 176.094 -0.296 0.000 1.031 200 V CA -0.981 61.270 62.300 -0.083 0.000 0.871 200 V CB 1.533 33.350 31.823 -0.010 0.000 0.988 200 V HN 0.483 nan 8.190 nan 0.000 0.432 201 F N 1.150 121.236 119.950 0.227 0.000 2.579 201 F HA 0.738 5.265 4.527 0.000 0.000 0.324 201 F C 1.131 177.002 175.800 0.118 0.000 1.058 201 F CA 0.038 58.148 58.000 0.184 0.000 0.944 201 F CB 2.063 41.174 39.000 0.185 0.000 1.245 201 F HN 0.706 nan 8.300 nan 0.000 0.477 202 G N 1.152 110.131 108.800 0.297 0.000 2.153 202 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.252 202 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.252 202 G C -0.241 174.713 174.900 0.089 0.000 0.994 202 G CA 0.325 45.525 45.100 0.165 0.000 0.698 202 G HN 0.777 nan 8.290 nan 0.000 0.521 203 T N -0.497 114.095 114.554 0.063 0.000 2.883 203 T HA 0.777 5.127 4.350 -0.000 0.000 0.296 203 T C 0.087 174.722 174.700 -0.108 0.000 1.117 203 T CA 0.090 62.180 62.100 -0.017 0.000 1.006 203 T CB 2.194 71.052 68.868 -0.017 0.000 1.191 203 T HN 0.992 nan 8.240 nan 0.000 0.508 204 T N -1.139 113.304 114.554 -0.184 0.000 2.932 204 T HA 0.537 4.887 4.350 -0.000 0.000 0.289 204 T C -2.108 172.378 174.700 -0.358 0.000 1.039 204 T CA -2.132 59.747 62.100 -0.368 0.000 1.024 204 T CB 1.779 70.471 68.868 -0.294 0.000 1.090 204 T HN 0.263 nan 8.240 nan 0.000 0.496 205 P HA -0.066 nan 4.420 nan 0.000 0.222 205 P C 1.057 178.127 177.300 -0.384 0.000 1.147 205 P CA 0.922 63.794 63.100 -0.380 0.000 0.790 205 P CB 0.240 31.743 31.700 -0.329 0.000 0.780 206 E N 0.966 120.979 120.200 -0.312 0.000 2.031 206 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 206 E C 1.728 178.219 176.600 -0.182 0.000 0.994 206 E CA 1.121 57.382 56.400 -0.232 0.000 0.800 206 E CB -1.075 28.532 29.700 -0.155 0.000 0.752 206 E HN 0.363 nan 8.360 nan 0.000 0.447 207 D N 0.942 121.249 120.400 -0.156 0.000 2.117 207 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 207 D C 2.217 178.451 176.300 -0.110 0.000 0.987 207 D CA 0.671 54.603 54.000 -0.113 0.000 0.829 207 D CB -0.172 40.574 40.800 -0.091 0.000 0.961 207 D HN 0.184 nan 8.370 nan 0.000 0.460 208 I N 0.839 121.330 120.570 -0.132 0.000 2.394 208 I HA -0.205 3.964 4.170 -0.000 0.000 0.251 208 I C 2.405 178.452 176.117 -0.117 0.000 1.136 208 I CA 0.521 61.755 61.300 -0.110 0.000 1.425 208 I CB -0.073 37.863 38.000 -0.106 0.000 1.079 208 I HN -0.022 nan 8.210 nan 0.000 0.425 209 L N 0.140 121.263 121.223 -0.167 0.000 2.093 209 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 209 L C 2.722 179.531 176.870 -0.101 0.000 1.085 209 L CA 1.290 56.034 54.840 -0.159 0.000 0.755 209 L CB -0.489 41.422 42.059 -0.247 0.000 0.904 209 L HN 0.201 nan 8.230 nan 0.000 0.435 210 R N -0.185 120.258 120.500 -0.094 0.000 2.062 210 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 210 R C 1.956 178.225 176.300 -0.053 0.000 1.128 210 R CA 1.152 57.213 56.100 -0.065 0.000 0.960 210 R CB -0.368 29.895 30.300 -0.061 0.000 0.855 210 R HN 0.357 nan 8.270 nan 0.000 0.432 211 N N 0.833 119.500 118.700 -0.055 0.000 2.443 211 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 211 N C 1.344 176.830 175.510 -0.041 0.000 1.037 211 N CA 0.910 53.934 53.050 -0.044 0.000 0.896 211 N CB 0.028 38.489 38.487 -0.044 0.000 0.959 211 N HN 0.067 nan 8.380 nan 0.000 0.442 212 K N -0.219 120.154 120.400 -0.045 0.000 2.361 212 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 212 K C 0.906 177.487 176.600 -0.031 0.000 1.039 212 K CA 0.459 56.723 56.287 -0.038 0.000 1.001 212 K CB 0.277 32.754 32.500 -0.038 0.000 0.795 212 K HN 0.308 nan 8.250 nan 0.000 0.495 213 G N 0.544 109.325 108.800 -0.032 0.000 2.192 213 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.193 213 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.193 213 G C 0.556 175.444 174.900 -0.021 0.000 0.999 213 G CA 0.049 45.135 45.100 -0.024 0.000 0.659 213 G HN 0.250 nan 8.290 nan 0.000 0.503 214 C N 1.062 120.346 119.300 -0.026 0.000 2.711 214 C HA 0.882 5.342 4.460 -0.000 0.000 0.306 214 C C 1.292 176.268 174.990 -0.023 0.000 1.479 214 C CA 0.841 59.846 59.018 -0.021 0.000 2.271 214 C CB 0.496 28.218 27.740 -0.031 0.000 2.155 214 C HN 2.259 nan 8.230 nan 0.000 0.674 215 S N 0.000 115.691 115.700 -0.016 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 215 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517