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 2wl3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKVTELGYLG LSVSNLDAWR DYAAGIXGXQ VVDDGEDDRI YLRXDRWHHR DATA SEQUENCE IVLHADGSDD LAYIGWRVAG PVELDELAEQ LKNAGIPFEV ASDADAAERR DATA SEQUENCE VLGLVKLHDP GGNPTEIFYG PQVDTSSPFH PGRPXFGKFV TEGQGLGHII DATA SEQUENCE IREDDVEEAT RFYRLLGLEG AVEYKFALPN GAVGTPVFXH CNDRHHSLAF DATA SEQUENCE GVGPXDKRIN HLXIEYTHLD DLGYAHDLVR QQKIDVTLQI GKHSNDEALT DATA SEQUENCE FYCANPSGWL WEPGWGSRPA PAQQEHYLRD IFGH 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 0.000 177.529 177.584 -0.092 0.000 1.274 2 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 2 A CB 0.000 18.953 19.000 -0.077 0.000 0.831 3 K N 0.700 121.047 120.400 -0.088 0.000 2.509 3 K HA 0.681 5.001 4.320 0.001 0.000 0.266 3 K C -0.700 175.843 176.600 -0.095 0.000 0.987 3 K CA -1.003 55.220 56.287 -0.107 0.000 0.868 3 K CB 2.369 34.810 32.500 -0.098 0.000 1.421 3 K HN 0.455 nan 8.250 nan 0.000 0.444 4 V N 1.726 121.569 119.914 -0.118 0.000 2.763 4 V HA -0.062 4.059 4.120 0.001 0.000 0.306 4 V C 1.354 177.436 176.094 -0.021 0.000 1.059 4 V CA 0.864 63.123 62.300 -0.069 0.000 1.138 4 V CB 0.976 32.730 31.823 -0.114 0.000 0.940 4 V HN 1.114 nan 8.190 nan 0.000 0.489 5 T N 0.008 114.576 114.554 0.024 0.000 2.969 5 T HA 0.271 4.622 4.350 0.001 0.000 0.250 5 T C 0.228 174.984 174.700 0.094 0.000 1.021 5 T CA 0.314 62.440 62.100 0.044 0.000 1.003 5 T CB 0.150 69.037 68.868 0.032 0.000 1.040 5 T HN 0.864 nan 8.240 nan 0.000 0.492 6 E N 0.312 120.602 120.200 0.150 0.000 2.409 6 E HA 0.456 4.807 4.350 0.001 0.000 0.280 6 E C -1.738 175.012 176.600 0.250 0.000 1.079 6 E CA -1.220 55.285 56.400 0.175 0.000 0.840 6 E CB 0.746 30.506 29.700 0.101 0.000 1.309 6 E HN 0.050 nan 8.360 nan 0.000 0.447 7 L N 2.545 123.841 121.223 0.122 0.000 2.407 7 L HA 0.425 4.766 4.340 0.001 0.000 0.282 7 L C 0.774 177.553 176.870 -0.151 0.000 1.110 7 L CA 0.888 55.594 54.840 -0.223 0.000 0.863 7 L CB 0.575 42.417 42.059 -0.362 0.000 1.207 7 L HN 0.836 nan 8.230 nan 0.000 0.454 8 G N 5.015 113.802 108.800 -0.022 0.000 2.417 8 G HA2 0.013 3.974 3.960 0.001 0.000 0.212 8 G HA3 0.013 3.974 3.960 0.001 0.000 0.212 8 G C -0.140 174.874 174.900 0.189 0.000 1.187 8 G CA 0.926 46.207 45.100 0.301 0.000 0.804 8 G HN 0.686 nan 8.290 nan 0.000 0.534 9 Y N -2.362 118.003 120.300 0.107 0.000 2.638 9 Y HA 0.750 5.301 4.550 0.002 0.000 0.335 9 Y C -1.397 174.504 175.900 0.002 0.000 1.155 9 Y CA -1.786 56.337 58.100 0.038 0.000 1.046 9 Y CB 1.108 39.632 38.460 0.106 0.000 1.303 9 Y HN -0.056 nan 8.280 nan 0.000 0.460 10 L N 1.970 123.336 121.223 0.238 0.000 2.386 10 L HA 0.795 5.136 4.340 0.001 0.000 0.271 10 L C 0.042 176.943 176.870 0.051 0.000 0.993 10 L CA -1.160 53.728 54.840 0.079 0.000 0.819 10 L CB 2.386 44.440 42.059 -0.008 0.000 1.294 10 L HN 1.037 nan 8.230 nan 0.000 0.414 11 G N 2.868 111.435 108.800 -0.388 0.000 2.343 11 G HA2 0.633 4.594 3.960 0.001 0.000 0.319 11 G HA3 0.633 4.594 3.960 0.001 0.000 0.319 11 G C -1.215 173.404 174.900 -0.468 0.000 1.126 11 G CA -0.276 44.291 45.100 -0.889 0.000 0.889 11 G HN 0.204 nan 8.290 nan 0.000 0.457 12 L N 1.224 122.318 121.223 -0.215 0.000 2.385 12 L HA 0.491 4.831 4.340 0.001 0.000 0.273 12 L C 0.261 177.085 176.870 -0.077 0.000 0.990 12 L CA -0.597 54.169 54.840 -0.123 0.000 0.821 12 L CB 2.213 44.194 42.059 -0.130 0.000 1.279 12 L HN 0.423 nan 8.230 nan 0.000 0.412 13 S N 2.319 117.993 115.700 -0.044 0.000 2.475 13 S HA 0.745 5.216 4.470 0.001 0.000 0.281 13 S C -0.234 174.368 174.600 0.004 0.000 1.198 13 S CA -0.606 57.590 58.200 -0.007 0.000 1.063 13 S CB 1.177 64.378 63.200 0.001 0.000 0.972 13 S HN 0.471 nan 8.310 nan 0.000 0.486 14 V N 0.839 120.739 119.914 -0.023 0.000 3.074 14 V HA 0.807 4.927 4.120 0.001 0.000 0.314 14 V C 0.442 176.572 176.094 0.061 0.000 1.117 14 V CA -0.652 61.660 62.300 0.020 0.000 1.014 14 V CB 1.878 33.609 31.823 -0.153 0.000 1.057 14 V HN 0.782 nan 8.190 nan 0.000 0.438 15 S N 0.061 115.827 115.700 0.111 0.000 2.540 15 S HA 0.329 4.800 4.470 0.001 0.000 0.222 15 S C 0.447 175.095 174.600 0.081 0.000 1.008 15 S CA 0.345 58.593 58.200 0.080 0.000 0.939 15 S CB -0.277 62.966 63.200 0.072 0.000 0.865 15 S HN 1.004 nan 8.310 nan 0.000 0.499 16 N N 0.917 119.694 118.700 0.129 0.000 2.653 16 N HA 0.381 5.122 4.740 0.001 0.000 0.261 16 N C 0.273 175.892 175.510 0.181 0.000 1.216 16 N CA -0.354 52.764 53.050 0.115 0.000 0.784 16 N CB 0.595 39.125 38.487 0.072 0.000 1.327 16 N HN 0.151 nan 8.380 nan 0.000 0.539 17 L N 0.941 122.235 121.223 0.118 0.000 2.012 17 L HA -0.175 4.166 4.340 0.001 0.000 0.210 17 L C 1.077 178.030 176.870 0.138 0.000 1.073 17 L CA 1.463 56.374 54.840 0.119 0.000 0.748 17 L CB -0.073 42.012 42.059 0.042 0.000 0.891 17 L HN 0.445 nan 8.230 nan 0.000 0.431 18 D N -0.131 120.320 120.400 0.085 0.000 2.123 18 D HA -0.178 4.463 4.640 0.001 0.000 0.196 18 D C 2.193 178.526 176.300 0.055 0.000 0.992 18 D CA 1.462 55.499 54.000 0.062 0.000 0.833 18 D CB -0.057 40.763 40.800 0.034 0.000 0.954 18 D HN 0.332 nan 8.370 nan 0.000 0.455 19 A N -0.333 122.503 122.820 0.027 0.000 1.902 19 A HA -0.166 4.155 4.320 0.001 0.000 0.217 19 A C 2.053 179.586 177.584 -0.085 0.000 1.181 19 A CA 1.213 53.212 52.037 -0.064 0.000 0.623 19 A CB -1.218 17.693 19.000 -0.148 0.000 0.818 19 A HN 0.351 nan 8.150 nan 0.000 0.443 20 W N -0.075 121.187 121.300 -0.065 0.000 2.358 20 W HA -0.137 4.524 4.660 0.001 0.000 0.303 20 W C 2.678 179.205 176.519 0.013 0.000 1.208 20 W CA 1.732 59.038 57.345 -0.065 0.000 1.274 20 W CB -0.158 29.251 29.460 -0.085 0.000 1.138 20 W HN 0.264 nan 8.180 nan 0.000 0.515 21 R N -0.051 120.594 120.500 0.241 0.000 2.080 21 R HA -0.191 4.150 4.340 0.001 0.000 0.236 21 R C 1.620 177.995 176.300 0.124 0.000 1.137 21 R CA 1.919 58.118 56.100 0.166 0.000 0.943 21 R CB -0.842 29.526 30.300 0.112 0.000 0.846 21 R HN 0.114 nan 8.270 nan 0.000 0.431 22 D N -0.523 119.927 120.400 0.083 0.000 2.144 22 D HA -0.184 4.457 4.640 0.001 0.000 0.199 22 D C 1.560 177.893 176.300 0.056 0.000 0.984 22 D CA 1.157 55.188 54.000 0.053 0.000 0.834 22 D CB -0.232 40.582 40.800 0.024 0.000 0.955 22 D HN 0.274 nan 8.370 nan 0.000 0.465 23 Y N 1.031 121.261 120.300 -0.118 0.000 2.177 23 Y HA 0.077 4.627 4.550 0.001 0.000 0.291 23 Y C 2.283 178.137 175.900 -0.076 0.000 1.117 23 Y CA 1.603 59.582 58.100 -0.201 0.000 1.114 23 Y CB -0.313 37.834 38.460 -0.522 0.000 1.017 23 Y HN -0.070 nan 8.280 nan 0.000 0.505 24 A N 0.160 123.059 122.820 0.132 0.000 1.929 24 A HA 0.055 4.376 4.320 0.001 0.000 0.216 24 A C 2.183 179.897 177.584 0.217 0.000 1.176 24 A CA 1.692 53.865 52.037 0.226 0.000 0.628 24 A CB -1.224 18.055 19.000 0.466 0.000 0.816 24 A HN 0.589 nan 8.150 nan 0.000 0.444 25 A N -0.887 122.038 122.820 0.175 0.000 1.881 25 A HA 0.375 4.696 4.320 0.001 0.000 0.210 25 A C 2.388 180.040 177.584 0.112 0.000 1.239 25 A CA 1.260 53.392 52.037 0.158 0.000 0.629 25 A CB -1.367 17.711 19.000 0.130 0.000 0.906 25 A HN 0.685 nan 8.150 nan 0.000 0.460 26 G N -0.171 108.675 108.800 0.077 0.000 2.450 26 G HA2 -0.003 3.958 3.960 0.001 0.000 0.220 26 G HA3 -0.003 3.958 3.960 0.001 0.000 0.220 26 G C 0.818 175.758 174.900 0.067 0.000 1.130 26 G CA 0.985 46.120 45.100 0.058 0.000 0.760 26 G HN 0.440 nan 8.290 nan 0.000 0.557 32 V N 3.916 123.907 119.914 0.128 0.000 2.479 32 V HA 0.217 4.338 4.120 0.001 0.000 0.281 32 V C -0.101 176.054 176.094 0.102 0.000 1.031 32 V CA 0.075 62.444 62.300 0.116 0.000 1.038 32 V CB 1.117 32.999 31.823 0.098 0.000 0.981 32 V HN 0.528 nan 8.190 nan 0.000 0.478 33 V N 4.703 124.684 119.914 0.113 0.000 2.384 33 V HA 0.432 4.553 4.120 0.001 0.000 0.287 33 V C -0.367 175.837 176.094 0.183 0.000 1.020 33 V CA -0.565 61.798 62.300 0.107 0.000 0.850 33 V CB 1.826 33.642 31.823 -0.012 0.000 0.987 33 V HN 0.887 nan 8.190 nan 0.000 0.436 34 D N 3.018 123.503 120.400 0.143 0.000 2.471 34 D HA 0.321 4.962 4.640 0.001 0.000 0.245 34 D C -0.135 176.251 176.300 0.143 0.000 1.116 34 D CA -0.372 53.707 54.000 0.131 0.000 0.853 34 D CB 1.879 42.721 40.800 0.069 0.000 1.123 34 D HN 0.443 nan 8.370 nan 0.000 0.540 35 D N 2.309 122.828 120.400 0.200 0.000 2.336 35 D HA 0.215 4.856 4.640 0.001 0.000 0.228 35 D C 1.370 177.728 176.300 0.096 0.000 1.120 35 D CA 0.393 54.490 54.000 0.161 0.000 0.839 35 D CB 0.230 41.160 40.800 0.216 0.000 0.932 35 D HN 0.758 nan 8.370 nan 0.000 0.509 36 G N 1.325 110.167 108.800 0.071 0.000 2.143 36 G HA2 -0.312 3.649 3.960 0.001 0.000 0.248 36 G HA3 -0.312 3.649 3.960 0.001 0.000 0.248 36 G C 0.194 175.112 174.900 0.031 0.000 0.991 36 G CA -0.063 45.061 45.100 0.041 0.000 0.689 36 G HN 0.355 nan 8.290 nan 0.000 0.522 37 E N -0.317 119.903 120.200 0.033 0.000 2.366 37 E HA 0.363 4.713 4.350 0.001 0.000 0.266 37 E C 0.922 177.515 176.600 -0.013 0.000 1.051 37 E CA -0.402 56.004 56.400 0.010 0.000 0.884 37 E CB 0.542 30.244 29.700 0.003 0.000 1.006 37 E HN 0.140 nan 8.360 nan 0.000 0.417 38 D N 1.262 121.657 120.400 -0.009 0.000 2.117 38 D HA -0.164 4.477 4.640 0.001 0.000 0.197 38 D C 0.796 177.082 176.300 -0.023 0.000 0.987 38 D CA 1.398 55.392 54.000 -0.009 0.000 0.829 38 D CB 0.119 40.919 40.800 0.001 0.000 0.961 38 D HN 0.480 nan 8.370 nan 0.000 0.460 39 D N -1.441 118.937 120.400 -0.037 0.000 2.469 39 D HA 0.032 4.673 4.640 0.001 0.000 0.213 39 D C 0.219 176.455 176.300 -0.105 0.000 1.135 39 D CA -0.251 53.727 54.000 -0.036 0.000 0.834 39 D CB 0.210 41.017 40.800 0.013 0.000 1.009 39 D HN 0.264 nan 8.370 nan 0.000 0.507 40 R N 0.257 120.643 120.500 -0.191 0.000 2.629 40 R HA 0.597 4.937 4.340 0.001 0.000 0.266 40 R C -1.281 174.764 176.300 -0.426 0.000 1.051 40 R CA -1.004 54.864 56.100 -0.387 0.000 0.895 40 R CB 1.042 30.964 30.300 -0.630 0.000 1.246 40 R HN 0.088 nan 8.270 nan 0.000 0.459 41 I N -1.487 118.787 120.570 -0.494 0.000 3.206 41 I HA 0.667 4.837 4.170 0.001 0.000 0.313 41 I C -1.473 174.270 176.117 -0.624 0.000 1.103 41 I CA -1.509 59.535 61.300 -0.427 0.000 0.985 41 I CB 2.293 40.206 38.000 -0.146 0.000 1.240 41 I HN 0.629 nan 8.210 nan 0.000 0.464 42 Y N 1.617 121.851 120.300 -0.110 0.000 2.524 42 Y HA 0.708 5.259 4.550 0.002 0.000 0.344 42 Y C -0.674 175.206 175.900 -0.033 0.000 1.012 42 Y CA -0.857 57.166 58.100 -0.128 0.000 1.068 42 Y CB 2.044 40.384 38.460 -0.199 0.000 1.249 42 Y HN 0.319 nan 8.280 nan 0.000 0.468 43 L N 3.213 124.546 121.223 0.183 0.000 2.333 43 L HA 0.630 4.971 4.340 0.001 0.000 0.280 43 L C -0.144 176.831 176.870 0.175 0.000 1.004 43 L CA -0.602 54.343 54.840 0.175 0.000 0.820 43 L CB 1.877 44.045 42.059 0.181 0.000 1.247 43 L HN 0.638 nan 8.230 nan 0.000 0.416 47 R N -1.351 119.243 120.500 0.156 0.000 2.159 47 R HA 0.003 4.344 4.340 0.001 0.000 0.237 47 R C 0.132 176.629 176.300 0.327 0.000 1.131 47 R CA 0.844 57.092 56.100 0.247 0.000 0.982 47 R CB -0.299 30.145 30.300 0.240 0.000 0.868 47 R HN 0.296 nan 8.270 nan 0.000 0.453 48 W N 1.070 122.384 121.300 0.024 0.000 2.193 48 W HA -0.038 4.621 4.660 -0.002 0.000 0.338 48 W C 1.793 178.328 176.519 0.027 0.000 1.310 48 W CA -0.581 56.771 57.345 0.012 0.000 1.243 48 W CB -0.146 29.288 29.460 -0.042 0.000 1.165 48 W HN 0.121 nan 8.180 nan 0.000 0.566 49 H N 1.639 120.795 119.070 0.142 0.000 2.362 49 H HA -0.213 4.344 4.556 0.001 0.000 0.294 49 H C 0.322 175.757 175.328 0.178 0.000 1.113 49 H CA 2.537 58.639 56.048 0.090 0.000 1.253 49 H CB 0.214 29.972 29.762 -0.008 0.000 1.363 49 H HN 0.542 nan 8.280 nan 0.000 0.494 50 H N -3.673 115.468 119.070 0.119 0.000 2.987 50 H HA 0.276 4.834 4.556 0.003 0.000 0.316 50 H C -0.177 175.268 175.328 0.196 0.000 1.380 50 H CA -0.897 55.193 56.048 0.070 0.000 1.160 50 H CB 0.866 30.636 29.762 0.012 0.000 1.865 50 H HN -0.019 nan 8.280 nan 0.000 0.521 51 R N 0.905 121.473 120.500 0.113 0.000 2.287 51 R HA 0.437 4.778 4.340 0.001 0.000 0.197 51 R C 0.300 176.744 176.300 0.240 0.000 0.900 51 R CA 0.242 56.367 56.100 0.040 0.000 1.052 51 R CB 0.731 30.930 30.300 -0.168 0.000 1.117 51 R HN 0.562 nan 8.270 nan 0.000 0.568 52 I N 1.171 121.931 120.570 0.317 0.000 2.533 52 I HA 0.299 4.470 4.170 0.001 0.000 0.290 52 I C -0.634 175.601 176.117 0.198 0.000 1.056 52 I CA -1.108 60.335 61.300 0.238 0.000 1.057 52 I CB 2.857 40.938 38.000 0.134 0.000 1.240 52 I HN -0.385 nan 8.210 nan 0.000 0.423 53 V N 6.827 126.794 119.914 0.088 0.000 2.427 53 V HA 0.420 4.541 4.120 0.001 0.000 0.286 53 V C -0.038 175.894 176.094 -0.270 0.000 1.034 53 V CA -0.539 61.658 62.300 -0.171 0.000 0.893 53 V CB 1.726 33.486 31.823 -0.104 0.000 0.982 53 V HN 0.469 nan 8.190 nan 0.000 0.452 54 L N 5.046 126.009 121.223 -0.433 0.000 2.301 54 L HA 0.470 4.811 4.340 0.001 0.000 0.278 54 L C -0.215 176.410 176.870 -0.409 0.000 1.022 54 L CA -0.428 54.179 54.840 -0.387 0.000 0.854 54 L CB 0.519 42.350 42.059 -0.380 0.000 1.226 54 L HN 0.647 nan 8.230 nan 0.000 0.429 55 H N 3.299 122.242 119.070 -0.213 0.000 2.782 55 H HA 0.216 4.773 4.556 0.001 0.000 0.285 55 H C 0.266 175.529 175.328 -0.109 0.000 1.093 55 H CA -0.382 55.584 56.048 -0.138 0.000 1.410 55 H CB 1.589 31.306 29.762 -0.076 0.000 1.439 55 H HN 0.652 nan 8.280 nan 0.000 0.469 56 A N 3.852 126.662 122.820 -0.018 0.000 3.063 56 A HA -0.002 4.319 4.320 0.001 0.000 0.263 56 A C 0.809 178.406 177.584 0.022 0.000 1.736 56 A CA -0.436 51.596 52.037 -0.008 0.000 1.408 56 A CB -0.669 18.317 19.000 -0.024 0.000 1.108 56 A HN 0.691 nan 8.150 nan 0.000 0.621 57 D N -0.773 119.650 120.400 0.037 0.000 2.389 57 D HA 0.283 4.924 4.640 0.001 0.000 0.206 57 D C 1.147 177.464 176.300 0.029 0.000 1.055 57 D CA 0.868 54.889 54.000 0.035 0.000 0.856 57 D CB 0.089 40.911 40.800 0.037 0.000 0.957 57 D HN 0.762 nan 8.370 nan 0.000 0.509 58 G N -0.645 108.175 108.800 0.033 0.000 2.278 58 G HA2 -0.216 3.745 3.960 0.001 0.000 0.210 58 G HA3 -0.216 3.745 3.960 0.001 0.000 0.210 58 G C 0.454 175.380 174.900 0.043 0.000 1.000 58 G CA 0.098 45.219 45.100 0.035 0.000 0.635 58 G HN 0.396 nan 8.290 nan 0.000 0.495 59 S N 0.846 116.571 115.700 0.042 0.000 2.652 59 S HA 0.577 5.048 4.470 0.001 0.000 0.270 59 S C -0.744 173.903 174.600 0.078 0.000 1.243 59 S CA -0.299 57.931 58.200 0.050 0.000 0.999 59 S CB 1.246 64.466 63.200 0.033 0.000 0.973 59 S HN 0.273 nan 8.310 nan 0.000 0.544 60 D N 2.092 122.554 120.400 0.102 0.000 2.412 60 D HA 0.439 5.080 4.640 0.001 0.000 0.276 60 D C -0.905 175.506 176.300 0.187 0.000 1.196 60 D CA -0.137 53.970 54.000 0.179 0.000 0.905 60 D CB 0.702 41.624 40.800 0.203 0.000 1.081 60 D HN 0.358 nan 8.370 nan 0.000 0.502 61 D N 0.333 120.809 120.400 0.126 0.000 2.692 61 D HA 0.203 4.844 4.640 0.001 0.000 0.303 61 D C -1.205 175.062 176.300 -0.056 0.000 1.278 61 D CA -0.641 53.357 54.000 -0.003 0.000 0.852 61 D CB 1.998 42.779 40.800 -0.032 0.000 1.375 61 D HN 0.047 nan 8.370 nan 0.000 0.453 62 L N 1.234 122.347 121.223 -0.184 0.000 2.367 62 L HA 0.552 4.893 4.340 0.001 0.000 0.275 62 L C 0.885 177.680 176.870 -0.126 0.000 1.129 62 L CA 0.482 55.214 54.840 -0.180 0.000 0.839 62 L CB 0.943 42.861 42.059 -0.235 0.000 1.133 62 L HN 0.536 nan 8.230 nan 0.000 0.453 63 A N 4.806 127.520 122.820 -0.177 0.000 1.887 63 A HA 0.241 4.562 4.320 0.001 0.000 0.210 63 A C -0.252 177.317 177.584 -0.025 0.000 1.221 63 A CA 1.108 53.056 52.037 -0.147 0.000 0.635 63 A CB -0.175 18.668 19.000 -0.261 0.000 0.881 63 A HN 0.791 nan 8.150 nan 0.000 0.456 64 Y N -3.105 117.204 120.300 0.015 0.000 2.609 64 Y HA 0.757 5.307 4.550 0.001 0.000 0.336 64 Y C -1.131 174.777 175.900 0.013 0.000 1.129 64 Y CA -1.954 56.162 58.100 0.027 0.000 1.040 64 Y CB 0.679 39.177 38.460 0.064 0.000 1.310 64 Y HN -0.024 nan 8.280 nan 0.000 0.460 65 I N 2.011 122.668 120.570 0.144 0.000 2.389 65 I HA 0.635 4.806 4.170 0.001 0.000 0.288 65 I C 0.090 176.078 176.117 -0.216 0.000 0.999 65 I CA -0.880 60.359 61.300 -0.102 0.000 1.129 65 I CB 2.086 40.006 38.000 -0.133 0.000 1.288 65 I HN 0.956 nan 8.210 nan 0.000 0.444 66 G N 5.551 114.002 108.800 -0.580 0.000 2.335 66 G HA2 0.478 4.439 3.960 0.001 0.000 0.314 66 G HA3 0.478 4.439 3.960 0.001 0.000 0.314 66 G C -1.619 173.060 174.900 -0.368 0.000 1.129 66 G CA -0.314 44.352 45.100 -0.723 0.000 0.912 66 G HN 0.507 nan 8.290 nan 0.000 0.443 67 W N 1.987 123.341 121.300 0.090 0.000 2.391 67 W HA 0.510 5.170 4.660 0.000 0.000 0.311 67 W C 0.752 177.090 176.519 -0.302 0.000 1.087 67 W CA -1.001 56.343 57.345 -0.002 0.000 1.209 67 W CB 1.355 30.818 29.460 0.005 0.000 1.273 67 W HN 0.296 nan 8.180 nan 0.000 0.482 68 R N 2.777 123.110 120.500 -0.279 0.000 2.441 68 R HA 0.498 4.839 4.340 0.001 0.000 0.284 68 R C -0.345 175.790 176.300 -0.274 0.000 1.070 68 R CA -0.333 55.314 56.100 -0.754 0.000 1.047 68 R CB 0.780 30.836 30.300 -0.407 0.000 1.016 68 R HN 0.524 nan 8.270 nan 0.000 0.477 69 V N 0.403 120.160 119.914 -0.262 0.000 3.046 69 V HA 0.584 4.705 4.120 0.001 0.000 0.316 69 V C 0.813 176.877 176.094 -0.051 0.000 1.104 69 V CA -0.250 61.990 62.300 -0.099 0.000 1.006 69 V CB 1.472 33.257 31.823 -0.064 0.000 1.058 69 V HN 0.893 nan 8.190 nan 0.000 0.440 70 A N 1.000 123.799 122.820 -0.035 0.000 2.015 70 A HA 0.558 4.878 4.320 0.001 0.000 0.219 70 A C 1.302 178.870 177.584 -0.026 0.000 1.163 70 A CA 1.601 53.627 52.037 -0.019 0.000 0.646 70 A CB -0.776 18.207 19.000 -0.029 0.000 0.806 70 A HN 2.206 nan 8.150 nan 0.000 0.448 71 G N -3.457 105.283 108.800 -0.099 0.000 2.342 71 G HA2 0.405 4.366 3.960 0.001 0.000 0.297 71 G HA3 0.405 4.366 3.960 0.001 0.000 0.297 71 G C -2.584 171.912 174.900 -0.673 0.000 1.313 71 G CA 0.071 44.961 45.100 -0.349 0.000 0.830 71 G HN -0.161 nan 8.290 nan 0.000 0.506 72 P HA -0.063 nan 4.420 nan 0.000 0.215 72 P C 2.111 179.214 177.300 -0.328 0.000 1.157 72 P CA 1.494 64.082 63.100 -0.853 0.000 0.868 72 P CB 0.041 31.358 31.700 -0.638 0.000 0.788 73 V N 0.740 120.505 119.914 -0.248 0.000 2.252 73 V HA -0.248 3.873 4.120 0.001 0.000 0.249 73 V C 2.548 178.567 176.094 -0.125 0.000 1.056 73 V CA 2.314 64.528 62.300 -0.143 0.000 1.022 73 V CB -1.538 30.218 31.823 -0.113 0.000 0.641 73 V HN 0.077 nan 8.190 nan 0.000 0.445 74 E N -0.123 119.993 120.200 -0.140 0.000 2.118 74 E HA -0.218 4.133 4.350 0.001 0.000 0.195 74 E C 1.887 178.431 176.600 -0.092 0.000 0.992 74 E CA 1.067 57.403 56.400 -0.106 0.000 0.804 74 E CB -0.463 29.178 29.700 -0.098 0.000 0.741 74 E HN 0.451 nan 8.360 nan 0.000 0.458 75 L N 0.960 122.132 121.223 -0.085 0.000 2.027 75 L HA -0.159 4.182 4.340 0.001 0.000 0.206 75 L C 1.276 178.114 176.870 -0.053 0.000 1.074 75 L CA 1.916 56.741 54.840 -0.024 0.000 0.745 75 L CB -0.493 41.635 42.059 0.115 0.000 0.898 75 L HN -0.013 nan 8.230 nan 0.000 0.433 76 D N -0.330 120.040 120.400 -0.050 0.000 2.116 76 D HA -0.227 4.414 4.640 0.001 0.000 0.193 76 D C 2.128 178.390 176.300 -0.064 0.000 0.998 76 D CA 1.706 55.681 54.000 -0.042 0.000 0.836 76 D CB -0.033 40.748 40.800 -0.032 0.000 0.951 76 D HN 0.458 nan 8.370 nan 0.000 0.449 77 E N -0.205 119.952 120.200 -0.072 0.000 2.085 77 E HA -0.144 4.207 4.350 0.001 0.000 0.194 77 E C 2.234 178.774 176.600 -0.101 0.000 0.994 77 E CA 0.448 56.803 56.400 -0.075 0.000 0.801 77 E CB -0.100 29.557 29.700 -0.073 0.000 0.743 77 E HN 0.255 nan 8.360 nan 0.000 0.453 78 L N 0.187 121.335 121.223 -0.125 0.000 2.093 78 L HA -0.176 4.165 4.340 0.001 0.000 0.208 78 L C 2.458 179.181 176.870 -0.245 0.000 1.085 78 L CA 0.868 55.606 54.840 -0.170 0.000 0.755 78 L CB -0.328 41.630 42.059 -0.168 0.000 0.904 78 L HN 0.179 nan 8.230 nan 0.000 0.435 79 A N -0.305 122.347 122.820 -0.281 0.000 1.883 79 A HA -0.292 4.029 4.320 0.001 0.000 0.217 79 A C 2.096 179.522 177.584 -0.264 0.000 1.186 79 A CA 2.068 53.808 52.037 -0.496 0.000 0.624 79 A CB -0.501 18.297 19.000 -0.336 0.000 0.822 79 A HN 0.384 nan 8.150 nan 0.000 0.444 80 E N -0.229 119.916 120.200 -0.092 0.000 2.106 80 E HA -0.166 4.185 4.350 0.001 0.000 0.192 80 E C 2.196 178.787 176.600 -0.015 0.000 0.984 80 E CA 1.450 57.849 56.400 -0.002 0.000 0.806 80 E CB -0.239 29.459 29.700 -0.003 0.000 0.750 80 E HN 0.740 nan 8.360 nan 0.000 0.458 81 Q N -0.447 119.312 119.800 -0.069 0.000 2.124 81 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 81 Q C 2.177 178.143 176.000 -0.056 0.000 0.977 81 Q CA 1.162 56.923 55.803 -0.069 0.000 0.850 81 Q CB -0.050 28.624 28.738 -0.106 0.000 0.901 81 Q HN 0.322 nan 8.270 nan 0.000 0.429 82 L N 0.451 121.623 121.223 -0.086 0.000 2.044 82 L HA -0.170 4.171 4.340 0.001 0.000 0.205 82 L C 2.529 179.494 176.870 0.158 0.000 1.075 82 L CA 1.106 55.938 54.840 -0.013 0.000 0.747 82 L CB -0.404 41.568 42.059 -0.145 0.000 0.903 82 L HN 0.139 nan 8.230 nan 0.000 0.435 83 K N 0.370 120.928 120.400 0.263 0.000 2.032 83 K HA -0.197 4.124 4.320 0.001 0.000 0.209 83 K C 1.754 178.427 176.600 0.121 0.000 1.048 83 K CA 1.730 58.182 56.287 0.276 0.000 0.927 83 K CB -0.016 32.663 32.500 0.299 0.000 0.712 83 K HN 0.234 nan 8.250 nan 0.000 0.441 84 N N 0.180 118.925 118.700 0.074 0.000 2.520 84 N HA -0.077 4.663 4.740 0.001 0.000 0.185 84 N C 0.890 176.416 175.510 0.028 0.000 1.068 84 N CA 0.924 53.996 53.050 0.037 0.000 0.911 84 N CB 0.130 38.627 38.487 0.016 0.000 0.961 84 N HN 0.269 nan 8.380 nan 0.000 0.446 85 A N -0.593 122.249 122.820 0.037 0.000 2.308 85 A HA 0.466 4.786 4.320 0.001 0.000 0.217 85 A C 1.341 178.955 177.584 0.049 0.000 1.216 85 A CA 0.400 52.456 52.037 0.031 0.000 0.864 85 A CB -0.227 18.784 19.000 0.019 0.000 0.902 85 A HN 0.186 nan 8.150 nan 0.000 0.499 86 G N -0.215 108.624 108.800 0.065 0.000 2.221 86 G HA2 -0.235 3.726 3.960 0.001 0.000 0.265 86 G HA3 -0.235 3.726 3.960 0.001 0.000 0.265 86 G C -0.036 174.910 174.900 0.077 0.000 1.041 86 G CA 0.478 45.614 45.100 0.059 0.000 0.807 86 G HN 0.475 nan 8.290 nan 0.000 0.502 87 I N 2.233 122.881 120.570 0.130 0.000 2.315 87 I HA 0.307 4.478 4.170 0.001 0.000 0.291 87 I C -1.438 174.818 176.117 0.233 0.000 1.006 87 I CA -2.417 58.985 61.300 0.170 0.000 1.265 87 I CB 1.534 39.660 38.000 0.210 0.000 1.387 87 I HN -0.038 nan 8.210 nan 0.000 0.475 88 P HA 0.241 nan 4.420 nan 0.000 0.275 88 P C -1.140 176.288 177.300 0.213 0.000 1.227 88 P CA 0.100 63.243 63.100 0.073 0.000 0.781 88 P CB 0.554 32.270 31.700 0.027 0.000 0.906 89 F N -1.682 118.303 119.950 0.059 0.000 2.668 89 F HA 0.572 5.101 4.527 0.004 0.000 0.309 89 F C -1.008 174.823 175.800 0.052 0.000 1.117 89 F CA -1.408 56.631 58.000 0.065 0.000 0.951 89 F CB 1.606 40.645 39.000 0.064 0.000 1.323 89 F HN 0.292 nan 8.300 nan 0.000 0.451 90 E N 1.947 122.287 120.200 0.233 0.000 2.151 90 E HA 0.557 4.908 4.350 0.001 0.000 0.275 90 E C -1.588 175.160 176.600 0.247 0.000 0.936 90 E CA -0.941 55.539 56.400 0.134 0.000 0.777 90 E CB 2.006 31.760 29.700 0.090 0.000 1.108 90 E HN 0.677 nan 8.360 nan 0.000 0.401 91 V N 4.073 124.108 119.914 0.202 0.000 2.387 91 V HA 0.261 4.382 4.120 0.001 0.000 0.260 91 V C 0.620 176.784 176.094 0.116 0.000 1.054 91 V CA -0.280 62.141 62.300 0.201 0.000 0.967 91 V CB 0.233 32.165 31.823 0.181 0.000 1.036 91 V HN 0.787 nan 8.190 nan 0.000 0.481 92 A N 5.078 127.961 122.820 0.104 0.000 2.445 92 A HA 0.520 4.841 4.320 0.001 0.000 0.242 92 A C 0.905 178.518 177.584 0.047 0.000 1.075 92 A CA 0.165 52.238 52.037 0.060 0.000 0.777 92 A CB 0.235 19.262 19.000 0.045 0.000 1.013 92 A HN 1.025 nan 8.150 nan 0.000 0.493 93 S N 0.938 116.655 115.700 0.027 0.000 2.661 93 S HA 0.210 4.681 4.470 0.001 0.000 0.265 93 S C 0.346 174.950 174.600 0.007 0.000 1.225 93 S CA 0.017 58.229 58.200 0.020 0.000 0.986 93 S CB 0.405 63.612 63.200 0.013 0.000 1.008 93 S HN 0.608 nan 8.310 nan 0.000 0.565 94 D N 0.796 121.198 120.400 0.003 0.000 2.218 94 D HA 0.006 4.647 4.640 0.001 0.000 0.204 94 D C 2.004 178.289 176.300 -0.025 0.000 0.976 94 D CA 1.563 55.556 54.000 -0.012 0.000 0.853 94 D CB -0.696 40.100 40.800 -0.006 0.000 0.939 94 D HN 0.652 nan 8.370 nan 0.000 0.481 95 A N 0.729 123.538 122.820 -0.018 0.000 1.970 95 A HA -0.111 4.210 4.320 0.001 0.000 0.216 95 A C 1.763 179.329 177.584 -0.031 0.000 1.170 95 A CA 1.027 53.050 52.037 -0.024 0.000 0.645 95 A CB -0.044 18.947 19.000 -0.015 0.000 0.816 95 A HN -0.020 nan 8.150 nan 0.000 0.447 96 D N 0.390 120.774 120.400 -0.026 0.000 2.144 96 D HA -0.029 4.612 4.640 0.001 0.000 0.200 96 D C 2.197 178.462 176.300 -0.057 0.000 0.978 96 D CA 1.419 55.398 54.000 -0.036 0.000 0.833 96 D CB -0.314 40.474 40.800 -0.021 0.000 0.961 96 D HN 0.411 nan 8.370 nan 0.000 0.470 97 A N 1.152 123.939 122.820 -0.055 0.000 1.930 97 A HA 0.005 4.325 4.320 0.001 0.000 0.217 97 A C 2.326 179.843 177.584 -0.111 0.000 1.175 97 A CA 1.917 53.903 52.037 -0.086 0.000 0.627 97 A CB -0.610 18.336 19.000 -0.090 0.000 0.815 97 A HN 0.218 nan 8.150 nan 0.000 0.443 98 A N -0.136 122.630 122.820 -0.089 0.000 1.908 98 A HA -0.223 4.098 4.320 0.001 0.000 0.218 98 A C 2.034 179.558 177.584 -0.099 0.000 1.181 98 A CA 1.863 53.843 52.037 -0.096 0.000 0.627 98 A CB -0.559 18.400 19.000 -0.069 0.000 0.818 98 A HN 0.688 nan 8.150 nan 0.000 0.445 99 E N -0.747 119.408 120.200 -0.075 0.000 2.204 99 E HA -0.176 4.175 4.350 0.001 0.000 0.194 99 E C 1.651 178.210 176.600 -0.068 0.000 0.989 99 E CA 0.682 57.051 56.400 -0.051 0.000 0.824 99 E CB 0.000 29.682 29.700 -0.030 0.000 0.756 99 E HN 0.368 nan 8.360 nan 0.000 0.477 100 R N 0.243 120.663 120.500 -0.133 0.000 2.317 100 R HA 0.104 4.445 4.340 0.001 0.000 0.208 100 R C 0.069 176.225 176.300 -0.241 0.000 0.914 100 R CA 0.038 56.004 56.100 -0.222 0.000 1.060 100 R CB 0.171 30.297 30.300 -0.289 0.000 1.015 100 R HN 0.096 nan 8.270 nan 0.000 0.498 101 R N -0.164 120.218 120.500 -0.198 0.000 3.422 101 R HA -0.112 4.229 4.340 0.001 0.000 0.267 101 R C 0.050 176.190 176.300 -0.267 0.000 1.074 101 R CA 0.887 56.847 56.100 -0.232 0.000 0.718 101 R CB -3.066 27.093 30.300 -0.234 0.000 1.157 101 R HN 0.273 nan 8.270 nan 0.000 0.440 102 V N -4.234 115.531 119.914 -0.249 0.000 3.126 102 V HA 0.544 4.665 4.120 0.001 0.000 0.314 102 V C 1.576 177.531 176.094 -0.231 0.000 1.138 102 V CA -1.144 61.015 62.300 -0.234 0.000 1.034 102 V CB 2.332 34.033 31.823 -0.204 0.000 1.075 102 V HN 0.009 nan 8.190 nan 0.000 0.442 103 L N 0.983 122.005 121.223 -0.334 0.000 2.270 103 L HA 0.546 4.886 4.340 0.001 0.000 0.210 103 L C 1.152 177.726 176.870 -0.494 0.000 1.104 103 L CA 1.374 55.977 54.840 -0.396 0.000 0.804 103 L CB 0.014 41.844 42.059 -0.381 0.000 0.937 103 L HN 1.005 nan 8.230 nan 0.000 0.450 104 G N -0.076 108.302 108.800 -0.703 0.000 2.720 104 G HA2 0.597 4.558 3.960 0.001 0.000 0.295 104 G HA3 0.597 4.558 3.960 0.001 0.000 0.295 104 G C -1.729 173.113 174.900 -0.096 0.000 1.437 104 G CA -0.364 44.534 45.100 -0.336 0.000 0.886 104 G HN 0.000 nan 8.290 nan 0.000 0.509 105 L N -1.369 119.888 121.223 0.057 0.000 2.775 105 L HA 0.927 5.268 4.340 0.001 0.000 0.263 105 L C -1.764 175.187 176.870 0.134 0.000 1.017 105 L CA -1.169 53.755 54.840 0.140 0.000 0.891 105 L CB 1.720 43.877 42.059 0.164 0.000 1.482 105 L HN 0.516 nan 8.230 nan 0.000 0.410 106 V N 1.268 121.269 119.914 0.144 0.000 2.604 106 V HA 0.600 4.720 4.120 0.001 0.000 0.305 106 V C -0.551 175.632 176.094 0.149 0.000 1.043 106 V CA -0.509 61.877 62.300 0.143 0.000 0.888 106 V CB 2.186 34.033 31.823 0.041 0.000 0.995 106 V HN 0.758 nan 8.190 nan 0.000 0.429 107 K N 5.685 126.182 120.400 0.162 0.000 2.270 107 K HA 0.901 5.222 4.320 0.001 0.000 0.255 107 K C -0.973 175.705 176.600 0.131 0.000 0.936 107 K CA -0.543 55.811 56.287 0.112 0.000 0.809 107 K CB 2.261 34.797 32.500 0.059 0.000 1.131 107 K HN 0.627 nan 8.250 nan 0.000 0.427 108 L N -1.656 119.591 121.223 0.040 0.000 3.042 108 L HA 0.547 4.888 4.340 0.001 0.000 0.282 108 L C -1.612 175.116 176.870 -0.236 0.000 1.032 108 L CA -1.169 53.701 54.840 0.049 0.000 1.001 108 L CB 1.409 43.598 42.059 0.216 0.000 1.587 108 L HN 0.546 nan 8.230 nan 0.000 0.368 109 H N -0.197 118.898 119.070 0.041 0.000 2.637 109 H HA 0.593 5.150 4.556 0.002 0.000 0.363 109 H C -1.345 173.761 175.328 -0.370 0.000 1.131 109 H CA -0.391 55.608 56.048 -0.081 0.000 1.183 109 H CB 1.564 31.277 29.762 -0.082 0.000 1.637 109 H HN 0.791 nan 8.280 nan 0.000 0.531 110 D N 2.396 122.545 120.400 -0.418 0.000 2.387 110 D HA 0.098 4.739 4.640 0.001 0.000 0.251 110 D C -1.789 174.130 176.300 -0.635 0.000 1.141 110 D CA -2.300 51.038 54.000 -1.104 0.000 0.987 110 D CB 0.678 41.016 40.800 -0.770 0.000 1.116 110 D HN 0.187 nan 8.370 nan 0.000 0.491 111 P HA -0.011 nan 4.420 nan 0.000 0.217 111 P C 1.214 178.384 177.300 -0.217 0.000 1.148 111 P CA 1.939 64.835 63.100 -0.340 0.000 0.828 111 P CB 0.010 31.544 31.700 -0.277 0.000 0.783 112 G N -1.804 106.874 108.800 -0.205 0.000 3.124 112 G HA2 0.256 4.217 3.960 0.001 0.000 0.212 112 G HA3 0.256 4.217 3.960 0.001 0.000 0.212 112 G C 1.057 175.908 174.900 -0.081 0.000 1.181 112 G CA 0.332 45.358 45.100 -0.124 0.000 0.803 112 G HN 0.403 nan 8.290 nan 0.000 0.529 113 G N -0.219 108.533 108.800 -0.080 0.000 2.148 113 G HA2 -0.273 3.688 3.960 0.001 0.000 0.254 113 G HA3 -0.273 3.688 3.960 0.001 0.000 0.254 113 G C 0.089 175.060 174.900 0.119 0.000 0.981 113 G CA 0.001 45.095 45.100 -0.010 0.000 0.670 113 G HN 0.603 nan 8.290 nan 0.000 0.528 114 N N 2.092 120.833 118.700 0.068 0.000 2.411 114 N HA 0.473 5.213 4.740 0.001 0.000 0.259 114 N C -2.653 172.908 175.510 0.085 0.000 1.103 114 N CA -1.314 51.787 53.050 0.084 0.000 0.954 114 N CB 1.040 39.566 38.487 0.065 0.000 1.085 114 N HN 0.094 nan 8.380 nan 0.000 0.485 115 P HA -0.002 nan 4.420 nan 0.000 0.263 115 P C -0.850 176.455 177.300 0.008 0.000 1.195 115 P CA 0.355 63.370 63.100 -0.141 0.000 0.762 115 P CB 0.639 32.347 31.700 0.013 0.000 0.799 116 T N 3.702 118.242 114.554 -0.024 0.000 2.879 116 T HA 0.334 4.685 4.350 0.001 0.000 0.290 116 T C -0.661 174.155 174.700 0.193 0.000 0.993 116 T CA -0.719 61.497 62.100 0.193 0.000 0.975 116 T CB 1.173 70.222 68.868 0.302 0.000 0.981 116 T HN 0.312 nan 8.240 nan 0.000 0.439 117 E N 2.949 123.300 120.200 0.252 0.000 2.256 117 E HA 0.629 4.979 4.350 0.001 0.000 0.267 117 E C -0.832 175.971 176.600 0.340 0.000 0.892 117 E CA -0.950 55.593 56.400 0.238 0.000 0.775 117 E CB 2.557 32.377 29.700 0.200 0.000 1.207 117 E HN 0.459 nan 8.360 nan 0.000 0.420 118 I N 2.848 123.594 120.570 0.293 0.000 2.466 118 I HA 0.459 4.630 4.170 0.001 0.000 0.289 118 I C -0.781 175.509 176.117 0.288 0.000 1.026 118 I CA -0.953 60.503 61.300 0.259 0.000 1.078 118 I CB 0.753 38.819 38.000 0.110 0.000 1.249 118 I HN 0.508 nan 8.210 nan 0.000 0.429 119 F N 5.649 125.685 119.950 0.142 0.000 2.643 119 F HA 0.780 5.310 4.527 0.005 0.000 0.314 119 F C -1.358 174.534 175.800 0.154 0.000 1.096 119 F CA -1.113 56.953 58.000 0.110 0.000 0.953 119 F CB 1.347 40.419 39.000 0.120 0.000 1.345 119 F HN 0.403 nan 8.300 nan 0.000 0.468 120 Y N -0.584 119.801 120.300 0.142 0.000 2.602 120 Y HA 0.777 5.328 4.550 0.002 0.000 0.342 120 Y C 0.243 176.254 175.900 0.184 0.000 1.029 120 Y CA -1.848 56.270 58.100 0.031 0.000 1.080 120 Y CB 1.694 40.146 38.460 -0.014 0.000 1.284 120 Y HN 1.502 nan 8.280 nan 0.000 0.485 121 G N 2.140 111.042 108.800 0.169 0.000 2.368 121 G HA2 -0.170 3.791 3.960 0.001 0.000 0.290 121 G HA3 -0.170 3.791 3.960 0.001 0.000 0.290 121 G C -2.696 172.142 174.900 -0.103 0.000 1.098 121 G CA -0.527 44.587 45.100 0.024 0.000 1.073 121 G HN 0.683 nan 8.290 nan 0.000 0.511 122 P HA 0.121 nan 4.420 nan 0.000 0.269 122 P C 0.221 177.264 177.300 -0.427 0.000 1.215 122 P CA -0.030 62.798 63.100 -0.454 0.000 0.780 122 P CB 0.791 31.784 31.700 -1.179 0.000 0.898 123 Q N 1.113 120.713 119.800 -0.334 0.000 2.311 123 Q HA 0.244 4.585 4.340 0.001 0.000 0.272 123 Q C -1.064 174.825 176.000 -0.184 0.000 1.012 123 Q CA -0.050 55.622 55.803 -0.219 0.000 0.891 123 Q CB 0.372 28.995 28.738 -0.191 0.000 1.201 123 Q HN 0.229 nan 8.270 nan 0.000 0.391 124 V N 4.340 124.186 119.914 -0.113 0.000 2.483 124 V HA 0.165 4.286 4.120 0.001 0.000 0.297 124 V C -1.103 175.016 176.094 0.043 0.000 1.027 124 V CA -0.841 61.444 62.300 -0.025 0.000 0.855 124 V CB 1.936 33.727 31.823 -0.053 0.000 0.995 124 V HN 0.749 nan 8.190 nan 0.000 0.424 125 D N 2.871 123.334 120.400 0.105 0.000 2.524 125 D HA 0.202 4.843 4.640 0.001 0.000 0.222 125 D C 1.351 177.712 176.300 0.102 0.000 1.142 125 D CA -0.025 54.036 54.000 0.102 0.000 0.973 125 D CB 1.166 42.047 40.800 0.134 0.000 1.025 125 D HN 0.730 nan 8.370 nan 0.000 0.519 126 T N -2.971 111.630 114.554 0.079 0.000 3.169 126 T HA -0.044 4.306 4.350 0.001 0.000 0.250 126 T C 1.483 176.223 174.700 0.067 0.000 1.111 126 T CA 0.030 62.178 62.100 0.080 0.000 1.010 126 T CB 0.011 68.919 68.868 0.067 0.000 0.984 126 T HN 0.135 nan 8.240 nan 0.000 0.537 127 S N -0.015 115.721 115.700 0.060 0.000 2.492 127 S HA 0.273 4.744 4.470 0.001 0.000 0.218 127 S C 0.988 175.618 174.600 0.050 0.000 1.016 127 S CA -0.475 57.753 58.200 0.048 0.000 0.916 127 S CB 0.114 63.335 63.200 0.036 0.000 0.791 127 S HN 0.296 nan 8.310 nan 0.000 0.513 128 S N 4.107 119.847 115.700 0.067 0.000 2.532 128 S HA 0.465 4.936 4.470 0.001 0.000 0.256 128 S C -2.690 171.971 174.600 0.102 0.000 1.298 128 S CA -1.645 56.594 58.200 0.066 0.000 1.166 128 S CB 0.531 63.769 63.200 0.062 0.000 1.022 128 S HN 0.275 nan 8.310 nan 0.000 0.480 129 P HA 0.079 nan 4.420 nan 0.000 0.270 129 P C -0.023 177.407 177.300 0.217 0.000 1.223 129 P CA -0.466 62.730 63.100 0.160 0.000 0.785 129 P CB 0.282 32.062 31.700 0.133 0.000 0.923 130 F N 2.558 122.581 119.950 0.122 0.000 2.604 130 F HA -0.027 4.501 4.527 0.003 0.000 0.393 130 F C 0.292 176.199 175.800 0.177 0.000 1.043 130 F CA 0.634 58.719 58.000 0.142 0.000 1.227 130 F CB -0.352 38.733 39.000 0.140 0.000 1.016 130 F HN 0.357 nan 8.300 nan 0.000 0.556 131 H N 7.812 126.541 119.070 -0.569 0.000 2.887 131 H HA 0.436 4.993 4.556 0.001 0.000 0.300 131 H C -2.601 172.293 175.328 -0.723 0.000 1.038 131 H CA -2.445 53.286 56.048 -0.529 0.000 1.352 131 H CB 0.834 30.463 29.762 -0.222 0.000 1.473 131 H HN 0.367 nan 8.280 nan 0.000 0.503 132 P HA 0.101 nan 4.420 nan 0.000 0.272 132 P C 0.879 177.929 177.300 -0.417 0.000 1.223 132 P CA 0.035 62.705 63.100 -0.717 0.000 0.784 132 P CB 1.169 32.611 31.700 -0.429 0.000 0.923 133 G N 1.741 110.456 108.800 -0.141 0.000 2.813 133 G HA2 0.019 3.980 3.960 0.001 0.000 0.209 133 G HA3 0.019 3.980 3.960 0.001 0.000 0.209 133 G C 0.477 175.347 174.900 -0.050 0.000 1.150 133 G CA 0.007 45.072 45.100 -0.059 0.000 0.785 133 G HN 0.617 nan 8.290 nan 0.000 0.535 134 R N -0.840 119.613 120.500 -0.079 0.000 2.771 134 R HA 0.657 4.998 4.340 0.001 0.000 0.274 134 R C -3.068 173.085 176.300 -0.245 0.000 0.987 134 R CA -1.961 54.082 56.100 -0.095 0.000 0.908 134 R CB -0.231 30.085 30.300 0.026 0.000 1.213 134 R HN -0.219 nan 8.270 nan 0.000 0.468 138 G N 0.265 108.870 108.800 -0.325 0.000 3.356 138 G HA2 0.672 4.632 3.960 0.001 0.000 0.178 138 G HA3 0.672 4.632 3.960 0.001 0.000 0.178 138 G C -0.675 174.205 174.900 -0.033 0.000 1.130 138 G CA 0.534 45.426 45.100 -0.346 0.000 0.800 138 G HN 0.293 nan 8.290 nan 0.000 0.669 139 K N -1.402 119.046 120.400 0.081 0.000 2.137 139 K HA 0.771 5.092 4.320 0.001 0.000 0.251 139 K C -1.504 175.023 176.600 -0.123 0.000 1.048 139 K CA -0.870 55.420 56.287 0.005 0.000 0.873 139 K CB 0.539 33.086 32.500 0.078 0.000 1.442 139 K HN 0.332 nan 8.250 nan 0.000 0.467 140 F N 0.494 120.435 119.950 -0.015 0.000 2.397 140 F HA 0.502 5.029 4.527 0.000 0.000 0.331 140 F C 0.587 176.332 175.800 -0.091 0.000 1.090 140 F CA -0.991 56.954 58.000 -0.091 0.000 1.065 140 F CB 2.153 41.000 39.000 -0.255 0.000 1.184 140 F HN 0.131 nan 8.300 nan 0.000 0.499 141 V N 2.262 122.242 119.914 0.110 0.000 2.405 141 V HA 0.197 4.318 4.120 0.001 0.000 0.264 141 V C 0.557 176.624 176.094 -0.045 0.000 1.048 141 V CA 0.604 62.918 62.300 0.024 0.000 0.966 141 V CB 0.367 32.192 31.823 0.002 0.000 1.015 141 V HN 1.037 nan 8.190 nan 0.000 0.477 142 T N 0.338 114.848 114.554 -0.073 0.000 3.028 142 T HA 0.181 4.532 4.350 0.001 0.000 0.262 142 T C 0.454 175.085 174.700 -0.114 0.000 0.916 142 T CA -0.339 61.672 62.100 -0.148 0.000 0.873 142 T CB 0.230 68.941 68.868 -0.263 0.000 1.232 142 T HN 0.370 nan 8.240 nan 0.000 0.529 143 E N 2.142 122.313 120.200 -0.049 0.000 2.351 143 E HA 0.477 4.827 4.350 0.001 0.000 0.266 143 E C 1.345 177.952 176.600 0.013 0.000 1.031 143 E CA 0.845 57.244 56.400 -0.002 0.000 0.911 143 E CB 0.142 29.855 29.700 0.023 0.000 0.986 143 E HN 0.603 nan 8.360 nan 0.000 0.446 144 G N 4.159 112.984 108.800 0.041 0.000 2.233 144 G HA2 -0.353 3.608 3.960 0.001 0.000 0.270 144 G HA3 -0.353 3.608 3.960 0.001 0.000 0.270 144 G C 0.622 175.538 174.900 0.027 0.000 1.011 144 G CA 0.893 46.024 45.100 0.052 0.000 0.762 144 G HN 0.588 nan 8.290 nan 0.000 0.511 145 Q N -1.442 118.354 119.800 -0.008 0.000 2.143 145 Q HA 0.413 4.754 4.340 0.001 0.000 0.242 145 Q C 1.303 177.273 176.000 -0.050 0.000 0.790 145 Q CA 0.304 56.098 55.803 -0.015 0.000 0.954 145 Q CB 1.609 30.331 28.738 -0.028 0.000 1.155 145 Q HN 1.632 nan 8.270 nan 0.000 0.474 146 G N 1.601 110.336 108.800 -0.109 0.000 2.725 146 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 146 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 146 G C 0.382 175.124 174.900 -0.263 0.000 1.357 146 G CA -0.062 44.925 45.100 -0.189 0.000 0.866 146 G HN 0.250 nan 8.290 nan 0.000 0.548 147 L N -1.665 119.375 121.223 -0.305 0.000 2.141 147 L HA 0.562 4.903 4.340 0.001 0.000 0.209 147 L C 1.503 178.183 176.870 -0.318 0.000 1.094 147 L CA 2.581 57.217 54.840 -0.341 0.000 0.763 147 L CB -0.729 41.137 42.059 -0.323 0.000 0.908 147 L HN 2.385 nan 8.230 nan 0.000 0.437 148 G N -1.361 107.280 108.800 -0.265 0.000 2.399 148 G HA2 0.222 4.183 3.960 0.001 0.000 0.256 148 G HA3 0.222 4.183 3.960 0.001 0.000 0.256 148 G C -1.564 173.216 174.900 -0.200 0.000 1.236 148 G CA -0.210 44.721 45.100 -0.281 0.000 0.914 148 G HN 0.730 nan 8.290 nan 0.000 0.482 149 H N -0.811 118.138 119.070 -0.202 0.000 2.747 149 H HA 0.796 5.352 4.556 0.001 0.000 0.371 149 H C -0.691 174.532 175.328 -0.174 0.000 1.161 149 H CA -0.765 55.162 56.048 -0.202 0.000 1.167 149 H CB 2.393 31.920 29.762 -0.391 0.000 1.732 149 H HN 0.874 nan 8.280 nan 0.000 0.544 150 I N -0.010 120.591 120.570 0.052 0.000 2.785 150 I HA 0.533 4.704 4.170 0.001 0.000 0.302 150 I C -0.894 175.149 176.117 -0.123 0.000 1.069 150 I CA -1.377 59.870 61.300 -0.088 0.000 1.045 150 I CB 2.537 40.479 38.000 -0.098 0.000 1.236 150 I HN 0.456 nan 8.210 nan 0.000 0.429 151 I N 5.365 125.777 120.570 -0.264 0.000 2.362 151 I HA 0.490 4.661 4.170 0.001 0.000 0.289 151 I C -0.264 175.817 176.117 -0.059 0.000 0.994 151 I CA -0.658 60.554 61.300 -0.146 0.000 1.158 151 I CB 1.735 39.669 38.000 -0.111 0.000 1.315 151 I HN 0.600 nan 8.210 nan 0.000 0.451 152 I N 3.009 123.591 120.570 0.021 0.000 3.002 152 I HA 0.587 4.758 4.170 0.001 0.000 0.310 152 I C -0.216 175.935 176.117 0.058 0.000 1.087 152 I CA -1.188 60.124 61.300 0.020 0.000 1.017 152 I CB 1.978 39.998 38.000 0.034 0.000 1.226 152 I HN 0.536 nan 8.210 nan 0.000 0.443 153 R N 2.674 123.182 120.500 0.014 0.000 2.347 153 R HA 0.270 4.611 4.340 0.001 0.000 0.304 153 R C -1.092 175.198 176.300 -0.016 0.000 1.072 153 R CA 0.005 56.113 56.100 0.014 0.000 0.980 153 R CB 0.567 30.863 30.300 -0.006 0.000 0.986 153 R HN 0.636 nan 8.270 nan 0.000 0.448 154 E N 3.859 124.052 120.200 -0.011 0.000 2.260 154 E HA 0.027 4.378 4.350 0.001 0.000 0.266 154 E C -0.430 176.153 176.600 -0.029 0.000 0.887 154 E CA -0.512 55.836 56.400 -0.086 0.000 0.777 154 E CB 1.823 31.367 29.700 -0.261 0.000 1.205 154 E HN 0.786 nan 8.360 nan 0.000 0.414 155 D N 0.765 121.140 120.400 -0.042 0.000 2.194 155 D HA -0.120 4.521 4.640 0.001 0.000 0.204 155 D C -0.013 176.278 176.300 -0.014 0.000 0.964 155 D CA 0.626 54.615 54.000 -0.018 0.000 0.846 155 D CB 0.479 41.263 40.800 -0.026 0.000 0.962 155 D HN 0.181 nan 8.370 nan 0.000 0.490 156 D N 0.203 120.580 120.400 -0.039 0.000 2.454 156 D HA 0.173 4.813 4.640 0.001 0.000 0.247 156 D C 1.049 177.337 176.300 -0.021 0.000 1.129 156 D CA -0.615 53.371 54.000 -0.023 0.000 0.877 156 D CB 2.007 42.784 40.800 -0.038 0.000 1.082 156 D HN -0.237 nan 8.370 nan 0.000 0.537 157 V N 3.582 123.525 119.914 0.049 0.000 2.379 157 V HA -0.122 3.999 4.120 0.001 0.000 0.245 157 V C 2.306 178.500 176.094 0.167 0.000 1.044 157 V CA 1.318 63.710 62.300 0.154 0.000 1.036 157 V CB -0.226 31.725 31.823 0.212 0.000 0.664 157 V HN 0.601 nan 8.190 nan 0.000 0.453 158 E N -0.155 120.105 120.200 0.100 0.000 2.106 158 E HA -0.258 4.093 4.350 0.001 0.000 0.192 158 E C 2.248 178.891 176.600 0.072 0.000 0.984 158 E CA 1.291 57.745 56.400 0.089 0.000 0.806 158 E CB 0.083 29.814 29.700 0.052 0.000 0.750 158 E HN 0.694 nan 8.360 nan 0.000 0.458 159 E N -0.105 120.114 120.200 0.031 0.000 2.072 159 E HA -0.173 4.178 4.350 0.001 0.000 0.191 159 E C 1.879 178.489 176.600 0.016 0.000 0.985 159 E CA 1.002 57.407 56.400 0.009 0.000 0.801 159 E CB -0.040 29.641 29.700 -0.032 0.000 0.750 159 E HN 0.261 nan 8.360 nan 0.000 0.452 160 A N 0.132 122.929 122.820 -0.038 0.000 1.873 160 A HA -0.167 4.154 4.320 0.001 0.000 0.215 160 A C 2.375 180.099 177.584 0.234 0.000 1.186 160 A CA 1.963 53.954 52.037 -0.077 0.000 0.616 160 A CB -1.031 17.624 19.000 -0.576 0.000 0.823 160 A HN 0.312 nan 8.150 nan 0.000 0.442 161 T N 0.143 114.889 114.554 0.321 0.000 2.597 161 T HA -0.228 4.123 4.350 0.001 0.000 0.267 161 T C 2.032 176.864 174.700 0.219 0.000 1.053 161 T CA 1.821 64.150 62.100 0.381 0.000 1.165 161 T CB -0.344 68.689 68.868 0.275 0.000 0.863 161 T HN 0.525 nan 8.240 nan 0.000 0.427 162 R N -0.068 120.513 120.500 0.134 0.000 2.091 162 R HA -0.080 4.261 4.340 0.001 0.000 0.238 162 R C 2.278 178.600 176.300 0.037 0.000 1.136 162 R CA 1.547 57.687 56.100 0.067 0.000 0.959 162 R CB -0.660 29.670 30.300 0.049 0.000 0.856 162 R HN 0.419 nan 8.270 nan 0.000 0.437 163 F N 0.407 120.291 119.950 -0.110 0.000 2.134 163 F HA -0.220 4.309 4.527 0.004 0.000 0.299 163 F C 1.549 177.159 175.800 -0.317 0.000 1.097 163 F CA 1.403 59.249 58.000 -0.257 0.000 1.264 163 F CB -0.205 38.548 39.000 -0.411 0.000 1.001 163 F HN -0.076 nan 8.300 nan 0.000 0.479 164 Y N 0.044 120.257 120.300 -0.145 0.000 2.519 164 Y HA 0.132 4.682 4.550 0.000 0.000 0.287 164 Y C 2.349 178.076 175.900 -0.288 0.000 1.128 164 Y CA 0.597 58.519 58.100 -0.297 0.000 1.282 164 Y CB -0.403 38.024 38.460 -0.054 0.000 1.027 164 Y HN -0.032 nan 8.280 nan 0.000 0.551 165 R N -0.856 119.605 120.500 -0.064 0.000 2.119 165 R HA -0.078 4.263 4.340 0.001 0.000 0.222 165 R C 1.950 178.149 176.300 -0.167 0.000 1.088 165 R CA 0.736 56.776 56.100 -0.101 0.000 0.984 165 R CB -0.370 29.898 30.300 -0.053 0.000 0.884 165 R HN 0.267 nan 8.270 nan 0.000 0.447 166 L N 0.781 121.868 121.223 -0.227 0.000 2.017 166 L HA -0.141 4.199 4.340 0.001 0.000 0.208 166 L C 1.762 178.443 176.870 -0.315 0.000 1.073 166 L CA 1.596 56.282 54.840 -0.257 0.000 0.745 166 L CB -0.318 41.571 42.059 -0.285 0.000 0.894 166 L HN 0.049 nan 8.230 nan 0.000 0.432 167 L N 0.031 120.979 121.223 -0.457 0.000 2.261 167 L HA 0.020 4.361 4.340 0.001 0.000 0.216 167 L C 1.842 178.529 176.870 -0.305 0.000 1.114 167 L CA 1.621 56.197 54.840 -0.441 0.000 0.777 167 L CB -0.956 40.735 42.059 -0.613 0.000 0.910 167 L HN 0.577 nan 8.230 nan 0.000 0.440 168 G N -2.346 106.301 108.800 -0.255 0.000 2.205 168 G HA2 -0.197 3.764 3.960 0.001 0.000 0.180 168 G HA3 -0.197 3.764 3.960 0.001 0.000 0.180 168 G C 0.237 175.021 174.900 -0.193 0.000 1.004 168 G CA -0.171 44.814 45.100 -0.192 0.000 0.670 168 G HN 0.171 nan 8.290 nan 0.000 0.496 169 L N 1.322 122.407 121.223 -0.230 0.000 2.467 169 L HA 0.542 4.883 4.340 0.001 0.000 0.270 169 L C 0.680 177.405 176.870 -0.242 0.000 1.205 169 L CA 0.267 54.962 54.840 -0.243 0.000 0.828 169 L CB 0.547 42.452 42.059 -0.256 0.000 1.101 169 L HN 0.319 nan 8.230 nan 0.000 0.479 170 E N 0.703 120.668 120.200 -0.391 0.000 2.312 170 E HA 0.832 5.183 4.350 0.001 0.000 0.267 170 E C -0.280 176.058 176.600 -0.438 0.000 0.894 170 E CA -0.798 55.368 56.400 -0.389 0.000 0.773 170 E CB 2.273 31.723 29.700 -0.416 0.000 1.241 170 E HN 0.695 nan 8.360 nan 0.000 0.432 171 G N -0.017 108.674 108.800 -0.181 0.000 2.362 171 G HA2 0.498 4.459 3.960 0.001 0.000 0.288 171 G HA3 0.498 4.459 3.960 0.001 0.000 0.288 171 G C -1.654 173.232 174.900 -0.025 0.000 1.305 171 G CA -0.154 44.914 45.100 -0.053 0.000 0.910 171 G HN 0.846 nan 8.290 nan 0.000 0.518 172 A N -2.066 120.750 122.820 -0.005 0.000 2.483 172 A HA 0.841 5.162 4.320 0.001 0.000 0.306 172 A C -0.505 177.080 177.584 0.001 0.000 1.137 172 A CA 0.168 52.198 52.037 -0.012 0.000 0.626 172 A CB 0.287 19.275 19.000 -0.020 0.000 1.352 172 A HN 2.049 nan 8.150 nan 0.000 0.508 173 V N 1.623 121.529 119.914 -0.013 0.000 2.617 173 V HA 0.056 4.177 4.120 0.001 0.000 0.304 173 V C 1.026 177.124 176.094 0.007 0.000 1.040 173 V CA 1.144 63.449 62.300 0.008 0.000 1.149 173 V CB 0.535 32.326 31.823 -0.053 0.000 0.914 173 V HN 0.888 nan 8.190 nan 0.000 0.487 174 E N 2.803 123.051 120.200 0.079 0.000 2.465 174 E HA 0.173 4.524 4.350 0.001 0.000 0.209 174 E C -0.889 175.543 176.600 -0.280 0.000 0.951 174 E CA 0.326 56.642 56.400 -0.141 0.000 0.997 174 E CB 0.903 30.408 29.700 -0.326 0.000 1.025 174 E HN 0.733 nan 8.360 nan 0.000 0.500 175 Y N -0.013 120.369 120.300 0.137 0.000 2.562 175 Y HA 0.380 4.932 4.550 0.002 0.000 0.345 175 Y C -0.504 175.452 175.900 0.095 0.000 1.045 175 Y CA -0.931 57.297 58.100 0.213 0.000 1.028 175 Y CB 1.833 40.489 38.460 0.326 0.000 1.297 175 Y HN -0.360 nan 8.280 nan 0.000 0.463 176 K N 2.815 123.397 120.400 0.303 0.000 2.324 176 K HA 0.712 5.033 4.320 0.001 0.000 0.253 176 K C -1.746 174.954 176.600 0.166 0.000 0.932 176 K CA -0.660 55.660 56.287 0.055 0.000 0.799 176 K CB 1.805 34.342 32.500 0.062 0.000 1.154 176 K HN 0.499 nan 8.250 nan 0.000 0.425 177 F N -0.567 119.462 119.950 0.132 0.000 2.619 177 F HA 0.677 5.205 4.527 0.001 0.000 0.308 177 F C -0.664 175.180 175.800 0.073 0.000 1.097 177 F CA -1.619 56.441 58.000 0.100 0.000 0.953 177 F CB 1.005 40.058 39.000 0.087 0.000 1.287 177 F HN 0.425 nan 8.300 nan 0.000 0.446 178 A N 3.182 126.174 122.820 0.287 0.000 2.450 178 A HA 0.571 4.892 4.320 0.001 0.000 0.255 178 A C -0.724 176.996 177.584 0.227 0.000 1.096 178 A CA -0.148 52.000 52.037 0.184 0.000 0.778 178 A CB 0.059 19.138 19.000 0.132 0.000 1.031 178 A HN 0.648 nan 8.150 nan 0.000 0.494 179 L N 4.152 125.472 121.223 0.162 0.000 2.375 179 L HA 0.436 4.777 4.340 0.001 0.000 0.268 179 L C -0.946 175.981 176.870 0.094 0.000 1.058 179 L CA -1.433 53.494 54.840 0.146 0.000 0.803 179 L CB 0.367 42.500 42.059 0.123 0.000 1.212 179 L HN 0.482 nan 8.230 nan 0.000 0.451 180 P HA -0.204 nan 4.420 nan 0.000 0.217 180 P C 0.516 177.844 177.300 0.047 0.000 1.158 180 P CA 1.588 64.722 63.100 0.057 0.000 0.887 180 P CB -0.088 31.642 31.700 0.050 0.000 0.792 181 N N -1.421 117.307 118.700 0.046 0.000 2.383 181 N HA 0.076 4.817 4.740 0.001 0.000 0.192 181 N C 1.231 176.761 175.510 0.034 0.000 1.141 181 N CA 0.782 53.854 53.050 0.036 0.000 0.851 181 N CB -0.600 37.907 38.487 0.033 0.000 0.976 181 N HN 0.293 nan 8.380 nan 0.000 0.465 182 G N -1.259 107.564 108.800 0.039 0.000 2.175 182 G HA2 -0.190 3.771 3.960 0.001 0.000 0.244 182 G HA3 -0.190 3.771 3.960 0.001 0.000 0.244 182 G C 0.307 175.225 174.900 0.030 0.000 0.982 182 G CA 0.143 45.264 45.100 0.035 0.000 0.641 182 G HN 0.797 nan 8.290 nan 0.000 0.527 183 A N -0.691 122.149 122.820 0.032 0.000 2.327 183 A HA 0.724 5.044 4.320 0.001 0.000 0.255 183 A C 0.379 177.969 177.584 0.011 0.000 1.099 183 A CA 0.573 52.622 52.037 0.020 0.000 0.801 183 A CB 0.938 19.953 19.000 0.024 0.000 1.062 183 A HN 1.209 nan 8.150 nan 0.000 0.496 184 V N 0.640 120.538 119.914 -0.027 0.000 2.444 184 V HA 0.541 4.662 4.120 0.001 0.000 0.294 184 V C 0.794 176.783 176.094 -0.175 0.000 1.022 184 V CA -0.209 62.038 62.300 -0.088 0.000 0.850 184 V CB 1.201 32.975 31.823 -0.083 0.000 0.992 184 V HN 1.178 nan 8.190 nan 0.000 0.426 185 G N 2.512 111.091 108.800 -0.367 0.000 2.403 185 G HA2 0.517 4.478 3.960 0.001 0.000 0.259 185 G HA3 0.517 4.478 3.960 0.001 0.000 0.259 185 G C 0.188 174.665 174.900 -0.704 0.000 1.244 185 G CA 0.055 44.814 45.100 -0.570 0.000 0.849 185 G HN 0.840 nan 8.290 nan 0.000 0.532 186 T N 0.693 115.053 114.554 -0.323 0.000 3.305 186 T HA 0.463 4.814 4.350 0.001 0.000 0.348 186 T C -2.613 172.080 174.700 -0.012 0.000 1.394 186 T CA -1.631 60.367 62.100 -0.170 0.000 1.549 186 T CB 1.657 70.458 68.868 -0.112 0.000 0.962 186 T HN 0.368 nan 8.240 nan 0.000 0.609 187 P HA 0.290 nan 4.420 nan 0.000 0.268 187 P C -0.287 177.100 177.300 0.144 0.000 1.205 187 P CA -0.307 62.895 63.100 0.170 0.000 0.771 187 P CB 1.029 32.973 31.700 0.407 0.000 0.858 188 V N 4.209 124.009 119.914 -0.189 0.000 2.427 188 V HA 0.385 4.506 4.120 0.001 0.000 0.286 188 V C 0.227 176.002 176.094 -0.532 0.000 1.034 188 V CA -0.077 62.035 62.300 -0.312 0.000 0.893 188 V CB 0.279 31.795 31.823 -0.512 0.000 0.982 188 V HN 0.430 nan 8.190 nan 0.000 0.452 192 C N 0.601 119.956 119.300 0.092 0.000 3.626 192 C HA 0.470 4.931 4.460 0.001 0.000 0.276 192 C C -0.006 175.038 174.990 0.089 0.000 1.694 192 C CA 0.270 59.305 59.018 0.028 0.000 1.785 192 C CB -1.721 26.022 27.740 0.004 0.000 3.152 192 C HN 0.936 nan 8.230 nan 0.000 0.571 193 N N -0.829 117.960 118.700 0.148 0.000 3.465 193 N HA 0.210 4.951 4.740 0.001 0.000 0.332 193 N C -0.416 175.145 175.510 0.086 0.000 1.492 193 N CA -0.243 52.868 53.050 0.102 0.000 0.867 193 N CB -0.233 38.299 38.487 0.076 0.000 1.899 193 N HN -0.205 nan 8.380 nan 0.000 0.502 194 D N -0.667 119.761 120.400 0.046 0.000 2.218 194 D HA -0.063 4.578 4.640 0.001 0.000 0.204 194 D C 0.157 176.468 176.300 0.018 0.000 0.976 194 D CA 0.858 54.869 54.000 0.018 0.000 0.853 194 D CB -0.094 40.713 40.800 0.012 0.000 0.939 194 D HN 0.342 nan 8.370 nan 0.000 0.481 195 R N 0.084 120.608 120.500 0.040 0.000 2.522 195 R HA -0.048 4.293 4.340 0.001 0.000 0.284 195 R C 1.297 177.649 176.300 0.087 0.000 1.032 195 R CA -0.040 56.096 56.100 0.059 0.000 1.049 195 R CB 0.378 30.708 30.300 0.050 0.000 0.956 195 R HN 0.136 nan 8.270 nan 0.000 0.422 196 H N 3.243 122.342 119.070 0.049 0.000 2.267 196 H HA -0.223 4.334 4.556 0.002 0.000 0.291 196 H C -0.143 175.305 175.328 0.199 0.000 1.094 196 H CA 2.670 58.765 56.048 0.078 0.000 1.227 196 H CB 0.004 29.860 29.762 0.157 0.000 1.351 196 H HN 0.774 nan 8.280 nan 0.000 0.483 197 H N -4.242 114.897 119.070 0.116 0.000 2.980 197 H HA 0.573 5.129 4.556 0.000 0.000 0.367 197 H C 0.144 175.584 175.328 0.187 0.000 1.206 197 H CA -0.417 55.699 56.048 0.114 0.000 1.126 197 H CB 1.767 31.624 29.762 0.158 0.000 1.838 197 H HN 0.020 nan 8.280 nan 0.000 0.552 198 S N 0.602 116.408 115.700 0.176 0.000 2.506 198 S HA 0.165 4.636 4.470 0.001 0.000 0.219 198 S C -0.435 174.288 174.600 0.204 0.000 1.031 198 S CA -0.041 58.264 58.200 0.175 0.000 0.911 198 S CB 0.270 63.655 63.200 0.308 0.000 0.812 198 S HN 0.496 nan 8.310 nan 0.000 0.497 199 L N 0.739 122.088 121.223 0.211 0.000 2.472 199 L HA 0.810 5.151 4.340 0.001 0.000 0.260 199 L C -1.602 175.232 176.870 -0.060 0.000 0.963 199 L CA -0.304 54.610 54.840 0.123 0.000 0.829 199 L CB 1.641 43.764 42.059 0.106 0.000 1.348 199 L HN -0.007 nan 8.230 nan 0.000 0.408 200 A N 3.070 125.764 122.820 -0.211 0.000 2.556 200 A HA 0.975 5.296 4.320 0.001 0.000 0.294 200 A C -1.508 175.874 177.584 -0.337 0.000 1.091 200 A CA -0.310 51.325 52.037 -0.671 0.000 0.704 200 A CB 1.354 19.584 19.000 -1.283 0.000 1.300 200 A HN 0.990 nan 8.150 nan 0.000 0.406 201 F N -2.767 117.009 119.950 -0.290 0.000 2.877 201 F HA 0.709 5.237 4.527 0.001 0.000 0.319 201 F C 0.773 176.529 175.800 -0.073 0.000 1.174 201 F CA -0.457 57.466 58.000 -0.128 0.000 0.903 201 F CB 0.846 39.814 39.000 -0.053 0.000 1.357 201 F HN 1.851 nan 8.300 nan 0.000 0.472 202 G N -0.135 108.836 108.800 0.285 0.000 2.132 202 G HA2 -0.094 3.867 3.960 0.001 0.000 0.228 202 G HA3 -0.094 3.867 3.960 0.001 0.000 0.228 202 G C 0.130 175.126 174.900 0.160 0.000 1.000 202 G CA 0.232 45.451 45.100 0.198 0.000 0.693 202 G HN 1.854 nan 8.290 nan 0.000 0.515 203 V N -2.169 117.841 119.914 0.160 0.000 3.633 203 V HA 0.648 4.769 4.120 0.001 0.000 0.283 203 V C 1.473 177.674 176.094 0.178 0.000 1.305 203 V CA 0.781 63.199 62.300 0.197 0.000 1.153 203 V CB -0.424 31.488 31.823 0.150 0.000 0.950 203 V HN 2.298 nan 8.190 nan 0.000 0.432 204 G N 1.009 109.898 108.800 0.148 0.000 2.483 204 G HA2 0.001 3.962 3.960 0.001 0.000 0.521 204 G HA3 0.001 3.962 3.960 0.001 0.000 0.521 204 G C -2.022 172.931 174.900 0.089 0.000 1.278 204 G CA -0.433 44.739 45.100 0.119 0.000 0.965 204 G HN 0.551 nan 8.290 nan 0.000 0.504 208 K N 0.398 120.801 120.400 0.004 0.000 2.295 208 K HA 0.579 4.900 4.320 0.001 0.000 0.239 208 K C 0.827 177.384 176.600 -0.073 0.000 0.991 208 K CA -0.783 55.480 56.287 -0.040 0.000 0.845 208 K CB 2.331 34.792 32.500 -0.065 0.000 1.197 208 K HN -0.213 nan 8.250 nan 0.000 0.441 209 R N 0.303 120.737 120.500 -0.110 0.000 2.115 209 R HA 0.028 4.369 4.340 0.001 0.000 0.230 209 R C 0.755 176.960 176.300 -0.157 0.000 1.111 209 R CA 1.037 57.072 56.100 -0.108 0.000 0.976 209 R CB -0.057 30.182 30.300 -0.102 0.000 0.870 209 R HN 0.453 nan 8.270 nan 0.000 0.445 210 I N 0.191 120.580 120.570 -0.302 0.000 2.441 210 I HA 0.089 4.259 4.170 0.001 0.000 0.295 210 I C 0.400 176.342 176.117 -0.293 0.000 0.994 210 I CA -0.359 60.700 61.300 -0.402 0.000 1.144 210 I CB 1.826 39.366 38.000 -0.767 0.000 1.314 210 I HN -0.110 nan 8.210 nan 0.000 0.445 211 N N 4.578 123.236 118.700 -0.069 0.000 2.420 211 N HA 0.084 4.825 4.740 0.001 0.000 0.185 211 N C -0.269 175.523 175.510 0.471 0.000 1.033 211 N CA 0.695 53.849 53.050 0.173 0.000 0.879 211 N CB 0.245 38.847 38.487 0.192 0.000 1.071 211 N HN 0.715 nan 8.380 nan 0.000 0.437 212 H N -1.723 117.576 119.070 0.382 0.000 2.990 212 H HA 0.481 5.038 4.556 0.001 0.000 0.343 212 H C -1.645 173.956 175.328 0.454 0.000 1.270 212 H CA -0.927 55.457 56.048 0.561 0.000 1.118 212 H CB 0.977 31.032 29.762 0.489 0.000 1.861 212 H HN 0.138 nan 8.280 nan 0.000 0.544 216 E N 3.127 123.204 120.200 -0.205 0.000 2.210 216 E HA 0.518 4.868 4.350 0.001 0.000 0.266 216 E C -1.938 174.652 176.600 -0.017 0.000 0.883 216 E CA -0.646 55.700 56.400 -0.091 0.000 0.761 216 E CB 1.762 31.424 29.700 -0.064 0.000 1.156 216 E HN 0.550 nan 8.360 nan 0.000 0.412 217 Y N 1.392 121.813 120.300 0.202 0.000 2.320 217 Y HA 0.070 4.621 4.550 0.001 0.000 0.324 217 Y C 1.923 177.990 175.900 0.277 0.000 1.190 217 Y CA -0.088 58.113 58.100 0.168 0.000 1.215 217 Y CB 1.641 40.198 38.460 0.162 0.000 1.221 217 Y HN 0.628 nan 8.280 nan 0.000 0.486 218 T N -2.203 112.590 114.554 0.398 0.000 2.995 218 T HA -0.041 4.310 4.350 0.001 0.000 0.269 218 T C 0.228 175.174 174.700 0.410 0.000 1.091 218 T CA 1.056 63.362 62.100 0.343 0.000 1.128 218 T CB -0.312 68.741 68.868 0.308 0.000 0.891 218 T HN 0.563 nan 8.240 nan 0.000 0.492 219 H N -0.013 119.255 119.070 0.330 0.000 2.529 219 H HA 0.378 4.935 4.556 0.002 0.000 0.348 219 H C 0.378 175.555 175.328 -0.251 0.000 1.079 219 H CA -0.899 55.186 56.048 0.062 0.000 1.198 219 H CB 2.368 32.122 29.762 -0.012 0.000 1.521 219 H HN -0.013 nan 8.280 nan 0.000 0.514 220 L N 2.650 123.427 121.223 -0.744 0.000 2.131 220 L HA -0.125 4.215 4.340 0.001 0.000 0.210 220 L C 1.486 178.076 176.870 -0.467 0.000 1.092 220 L CA 1.760 56.042 54.840 -0.931 0.000 0.759 220 L CB -0.307 40.949 42.059 -1.339 0.000 0.903 220 L HN 0.634 nan 8.230 nan 0.000 0.435 221 D N -0.592 119.523 120.400 -0.474 0.000 2.263 221 D HA -0.175 4.466 4.640 0.001 0.000 0.208 221 D C 1.292 177.444 176.300 -0.246 0.000 0.971 221 D CA 1.181 54.833 54.000 -0.580 0.000 0.867 221 D CB 0.023 40.007 40.800 -1.360 0.000 0.929 221 D HN 0.485 nan 8.370 nan 0.000 0.492 222 D N 0.567 120.858 120.400 -0.181 0.000 2.162 222 D HA -0.067 4.574 4.640 0.001 0.000 0.203 222 D C 2.209 178.198 176.300 -0.519 0.000 0.967 222 D CA 0.079 53.889 54.000 -0.318 0.000 0.840 222 D CB -0.066 40.334 40.800 -0.668 0.000 0.972 222 D HN 0.131 nan 8.370 nan 0.000 0.482 223 L N 1.140 122.150 121.223 -0.357 0.000 2.012 223 L HA -0.046 4.294 4.340 0.001 0.000 0.210 223 L C 2.186 179.145 176.870 0.149 0.000 1.073 223 L CA 2.244 57.125 54.840 0.068 0.000 0.748 223 L CB -1.009 41.197 42.059 0.246 0.000 0.891 223 L HN 0.041 nan 8.230 nan 0.000 0.431 224 G N -1.747 107.066 108.800 0.021 0.000 2.446 224 G HA2 -0.395 3.566 3.960 0.001 0.000 0.217 224 G HA3 -0.395 3.566 3.960 0.001 0.000 0.217 224 G C 1.595 176.572 174.900 0.128 0.000 1.168 224 G CA 1.140 46.259 45.100 0.031 0.000 0.771 224 G HN 0.540 nan 8.290 nan 0.000 0.551 225 Y N 1.794 122.113 120.300 0.032 0.000 2.097 225 Y HA -0.069 4.482 4.550 0.002 0.000 0.282 225 Y C 3.085 179.021 175.900 0.060 0.000 1.152 225 Y CA 1.912 60.051 58.100 0.065 0.000 1.136 225 Y CB -0.368 38.150 38.460 0.096 0.000 0.975 225 Y HN 0.270 nan 8.280 nan 0.000 0.498 226 A N -0.227 122.785 122.820 0.321 0.000 1.873 226 A HA -0.335 3.986 4.320 0.001 0.000 0.218 226 A C 2.296 180.033 177.584 0.256 0.000 1.193 226 A CA 2.119 54.347 52.037 0.318 0.000 0.629 226 A CB -1.587 17.680 19.000 0.444 0.000 0.826 226 A HN 0.762 nan 8.150 nan 0.000 0.447 227 H N -0.329 118.822 119.070 0.134 0.000 2.319 227 H HA -0.185 4.372 4.556 0.001 0.000 0.297 227 H C 1.625 176.841 175.328 -0.188 0.000 1.097 227 H CA 2.212 58.111 56.048 -0.247 0.000 1.285 227 H CB -0.170 29.369 29.762 -0.373 0.000 1.368 227 H HN 0.416 nan 8.280 nan 0.000 0.495 228 D N 0.409 120.765 120.400 -0.074 0.000 2.117 228 D HA -0.110 4.531 4.640 0.001 0.000 0.197 228 D C 2.646 178.831 176.300 -0.192 0.000 0.987 228 D CA 0.677 54.588 54.000 -0.149 0.000 0.829 228 D CB -0.288 40.424 40.800 -0.147 0.000 0.961 228 D HN 0.368 nan 8.370 nan 0.000 0.460 229 L N -0.139 120.980 121.223 -0.173 0.000 2.141 229 L HA -0.115 4.226 4.340 0.001 0.000 0.209 229 L C 2.427 179.236 176.870 -0.102 0.000 1.094 229 L CA 0.398 55.156 54.840 -0.136 0.000 0.763 229 L CB -0.148 41.857 42.059 -0.091 0.000 0.908 229 L HN -0.045 nan 8.230 nan 0.000 0.437 230 V N 0.196 120.049 119.914 -0.102 0.000 2.427 230 V HA -0.284 3.836 4.120 0.001 0.000 0.248 230 V C 3.206 179.209 176.094 -0.151 0.000 1.051 230 V CA 2.237 64.487 62.300 -0.084 0.000 1.048 230 V CB -0.939 30.874 31.823 -0.017 0.000 0.666 230 V HN 0.543 nan 8.190 nan 0.000 0.456 231 R N -0.359 119.987 120.500 -0.256 0.000 2.092 231 R HA -0.146 4.195 4.340 0.001 0.000 0.231 231 R C 2.084 178.303 176.300 -0.134 0.000 1.119 231 R CA 1.790 57.757 56.100 -0.221 0.000 0.970 231 R CB -1.024 29.111 30.300 -0.275 0.000 0.864 231 R HN 0.667 nan 8.270 nan 0.000 0.440 232 Q N -0.090 119.635 119.800 -0.126 0.000 2.167 232 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 232 Q C 1.198 177.156 176.000 -0.071 0.000 0.970 232 Q CA 1.575 57.322 55.803 -0.093 0.000 0.855 232 Q CB 0.257 28.934 28.738 -0.101 0.000 0.911 232 Q HN 0.743 nan 8.270 nan 0.000 0.438 233 Q N -0.782 118.977 119.800 -0.067 0.000 2.172 233 Q HA 0.131 4.471 4.340 0.001 0.000 0.217 233 Q C -0.222 175.754 176.000 -0.040 0.000 0.832 233 Q CA 0.489 56.264 55.803 -0.047 0.000 1.010 233 Q CB 1.103 29.820 28.738 -0.035 0.000 1.133 233 Q HN 0.310 nan 8.270 nan 0.000 0.489 234 K N 0.676 121.046 120.400 -0.049 0.000 3.077 234 K HA -0.210 4.111 4.320 0.001 0.000 0.264 234 K C -0.145 176.441 176.600 -0.023 0.000 1.008 234 K CA 1.116 57.379 56.287 -0.040 0.000 0.740 234 K CB -2.864 29.616 32.500 -0.034 0.000 1.273 234 K HN 0.419 nan 8.250 nan 0.000 0.477 235 I N 0.760 121.324 120.570 -0.010 0.000 2.764 235 I HA 0.230 4.401 4.170 0.001 0.000 0.294 235 I C 0.398 176.537 176.117 0.036 0.000 1.045 235 I CA -0.785 60.526 61.300 0.018 0.000 1.340 235 I CB 1.196 39.237 38.000 0.068 0.000 1.436 235 I HN 0.295 nan 8.210 nan 0.000 0.567 236 D N 3.921 124.347 120.400 0.043 0.000 2.325 236 D HA 0.180 4.821 4.640 0.001 0.000 0.251 236 D C -0.566 175.813 176.300 0.131 0.000 1.196 236 D CA 0.042 54.080 54.000 0.063 0.000 0.866 236 D CB 1.140 41.968 40.800 0.046 0.000 1.101 236 D HN -0.006 nan 8.370 nan 0.000 0.476 237 V N 3.550 123.554 119.914 0.149 0.000 2.320 237 V HA 0.071 4.192 4.120 0.001 0.000 0.265 237 V C 1.678 177.885 176.094 0.189 0.000 1.048 237 V CA -0.248 62.200 62.300 0.247 0.000 0.865 237 V CB 0.545 32.502 31.823 0.223 0.000 1.043 237 V HN 0.674 nan 8.190 nan 0.000 0.474 238 T N 2.539 117.208 114.554 0.192 0.000 2.951 238 T HA 0.150 4.501 4.350 0.001 0.000 0.268 238 T C 0.461 175.226 174.700 0.107 0.000 1.073 238 T CA 0.745 62.920 62.100 0.124 0.000 1.134 238 T CB 0.027 68.956 68.868 0.101 0.000 0.884 238 T HN 0.326 nan 8.240 nan 0.000 0.479 239 L N 1.309 122.643 121.223 0.186 0.000 2.406 239 L HA 0.635 4.976 4.340 0.001 0.000 0.272 239 L C 0.365 177.444 176.870 0.349 0.000 0.980 239 L CA -1.043 53.905 54.840 0.181 0.000 0.831 239 L CB 1.620 43.664 42.059 -0.025 0.000 1.253 239 L HN 0.224 nan 8.230 nan 0.000 0.406 240 Q N 2.480 122.445 119.800 0.276 0.000 2.471 240 Q HA 0.431 4.771 4.340 0.001 0.000 0.223 240 Q C 0.025 176.207 176.000 0.304 0.000 1.045 240 Q CA -0.424 55.539 55.803 0.267 0.000 0.956 240 Q CB 0.282 29.116 28.738 0.160 0.000 1.249 240 Q HN 0.517 nan 8.270 nan 0.000 0.549 241 I N 1.117 121.819 120.570 0.219 0.000 2.989 241 I HA 0.351 4.522 4.170 0.001 0.000 0.311 241 I C 1.073 177.174 176.117 -0.027 0.000 1.221 241 I CA 2.255 63.646 61.300 0.152 0.000 1.449 241 I CB -0.186 37.855 38.000 0.068 0.000 1.325 241 I HN 0.857 nan 8.210 nan 0.000 0.557 242 G N 5.316 113.888 108.800 -0.380 0.000 2.451 242 G HA2 0.397 4.358 3.960 0.001 0.000 0.292 242 G HA3 0.397 4.358 3.960 0.001 0.000 0.292 242 G C -1.559 172.512 174.900 -1.382 0.000 1.427 242 G CA -0.932 43.489 45.100 -1.130 0.000 0.792 242 G HN 0.365 nan 8.290 nan 0.000 0.498 243 K N 0.867 120.326 120.400 -1.569 0.000 2.323 243 K HA 0.352 4.673 4.320 0.001 0.000 0.259 243 K C -0.682 175.612 176.600 -0.510 0.000 0.947 243 K CA -0.773 54.995 56.287 -0.866 0.000 0.819 243 K CB 1.058 33.083 32.500 -0.792 0.000 1.109 243 K HN 0.580 nan 8.250 nan 0.000 0.429 244 H N 0.965 120.004 119.070 -0.051 0.000 2.707 244 H HA 0.022 4.579 4.556 0.001 0.000 0.359 244 H C 1.019 176.247 175.328 -0.166 0.000 1.113 244 H CA 0.178 56.219 56.048 -0.011 0.000 1.422 244 H CB 1.496 31.300 29.762 0.070 0.000 1.443 244 H HN 0.608 nan 8.280 nan 0.000 0.591 245 S N 1.776 117.428 115.700 -0.080 0.000 2.382 245 S HA -0.184 4.287 4.470 0.001 0.000 0.228 245 S C 1.859 175.976 174.600 -0.806 0.000 1.027 245 S CA 1.463 59.361 58.200 -0.505 0.000 0.991 245 S CB 0.028 62.759 63.200 -0.783 0.000 0.823 245 S HN 0.716 nan 8.310 nan 0.000 0.469 246 N N 2.772 121.076 118.700 -0.659 0.000 2.124 246 N HA -0.123 4.618 4.740 0.001 0.000 0.189 246 N C 1.036 176.038 175.510 -0.845 0.000 1.050 246 N CA 1.889 54.568 53.050 -0.619 0.000 0.848 246 N CB -1.221 37.008 38.487 -0.429 0.000 1.027 246 N HN 0.420 nan 8.380 nan 0.000 0.435 247 D N -0.379 119.548 120.400 -0.789 0.000 2.347 247 D HA -0.089 4.551 4.640 0.001 0.000 0.215 247 D C -0.222 175.941 176.300 -0.228 0.000 0.976 247 D CA 0.202 53.845 54.000 -0.595 0.000 0.884 247 D CB -0.794 39.967 40.800 -0.065 0.000 0.915 247 D HN 0.563 nan 8.370 nan 0.000 0.526 248 E N -0.744 119.345 120.200 -0.186 0.000 2.294 248 E HA -0.217 4.134 4.350 0.001 0.000 0.228 248 E C -0.440 176.116 176.600 -0.073 0.000 1.253 248 E CA 0.361 56.689 56.400 -0.119 0.000 0.716 248 E CB -1.412 28.220 29.700 -0.113 0.000 1.184 248 E HN 0.578 nan 8.360 nan 0.000 0.374 249 A N 0.549 123.359 122.820 -0.017 0.000 2.295 249 A HA 0.618 4.939 4.320 0.001 0.000 0.318 249 A C -0.286 177.315 177.584 0.028 0.000 1.134 249 A CA -0.605 51.440 52.037 0.014 0.000 0.827 249 A CB 0.928 19.978 19.000 0.084 0.000 1.136 249 A HN 0.190 nan 8.150 nan 0.000 0.493 250 L N 2.665 123.948 121.223 0.099 0.000 2.261 250 L HA 0.559 4.900 4.340 0.001 0.000 0.289 250 L C 0.357 177.356 176.870 0.216 0.000 1.059 250 L CA 0.723 55.656 54.840 0.155 0.000 0.816 250 L CB 0.649 42.904 42.059 0.326 0.000 1.191 250 L HN 0.880 nan 8.230 nan 0.000 0.431 251 T N 1.557 116.227 114.554 0.193 0.000 2.900 251 T HA 0.685 5.036 4.350 0.001 0.000 0.303 251 T C -0.703 174.223 174.700 0.378 0.000 1.142 251 T CA -0.686 61.550 62.100 0.227 0.000 1.007 251 T CB 1.419 70.359 68.868 0.120 0.000 1.156 251 T HN 0.377 nan 8.240 nan 0.000 0.490 252 F N 0.199 120.272 119.950 0.206 0.000 2.540 252 F HA 0.789 5.317 4.527 0.002 0.000 0.317 252 F C -1.529 174.386 175.800 0.191 0.000 1.104 252 F CA -1.724 56.440 58.000 0.274 0.000 0.913 252 F CB 0.997 40.173 39.000 0.294 0.000 1.170 252 F HN 0.645 nan 8.300 nan 0.000 0.450 253 Y N 2.784 123.190 120.300 0.177 0.000 2.301 253 Y HA 0.532 5.083 4.550 0.001 0.000 0.325 253 Y C 0.684 176.706 175.900 0.202 0.000 1.203 253 Y CA -0.197 57.942 58.100 0.065 0.000 1.255 253 Y CB 1.423 39.898 38.460 0.026 0.000 1.232 253 Y HN 1.119 nan 8.280 nan 0.000 0.501 254 C N 0.343 119.812 119.300 0.282 0.000 3.292 254 C HA 0.866 5.327 4.460 0.001 0.000 0.338 254 C C -0.795 174.309 174.990 0.189 0.000 1.323 254 C CA -1.334 57.856 59.018 0.287 0.000 1.232 254 C CB 0.437 28.424 27.740 0.411 0.000 1.517 254 C HN 1.096 nan 8.230 nan 0.000 0.470 255 A N 2.709 125.584 122.820 0.091 0.000 2.328 255 A HA 0.672 4.993 4.320 0.001 0.000 0.284 255 A C 0.225 177.557 177.584 -0.421 0.000 1.160 255 A CA -0.060 51.919 52.037 -0.097 0.000 0.818 255 A CB -0.010 18.943 19.000 -0.079 0.000 1.087 255 A HN 1.340 nan 8.150 nan 0.000 0.504 256 N N 2.273 120.473 118.700 -0.834 0.000 2.447 256 N HA 0.507 5.248 4.740 0.001 0.000 0.271 256 N C -2.528 172.186 175.510 -1.326 0.000 1.226 256 N CA -1.942 50.031 53.050 -1.796 0.000 0.980 256 N CB 0.128 37.286 38.487 -2.214 0.000 1.206 256 N HN 0.153 nan 8.380 nan 0.000 0.558 257 P HA 0.031 nan 4.420 nan 0.000 0.230 257 P C 0.285 177.322 177.300 -0.437 0.000 1.158 257 P CA 0.948 63.474 63.100 -0.957 0.000 0.769 257 P CB 0.187 31.177 31.700 -1.182 0.000 0.807 258 S N -1.625 113.916 115.700 -0.265 0.000 2.593 258 S HA 0.274 4.745 4.470 0.001 0.000 0.217 258 S C 1.630 176.312 174.600 0.138 0.000 0.966 258 S CA 0.726 59.028 58.200 0.170 0.000 0.914 258 S CB -0.648 62.888 63.200 0.559 0.000 0.776 258 S HN 0.333 nan 8.310 nan 0.000 0.523 259 G N 1.169 109.930 108.800 -0.066 0.000 2.175 259 G HA2 -0.201 3.760 3.960 0.001 0.000 0.244 259 G HA3 -0.201 3.760 3.960 0.001 0.000 0.244 259 G C 0.096 175.097 174.900 0.169 0.000 0.982 259 G CA 0.193 45.317 45.100 0.039 0.000 0.641 259 G HN 0.516 nan 8.290 nan 0.000 0.527 260 W N -0.298 121.027 121.300 0.042 0.000 2.848 260 W HA 0.820 5.480 4.660 0.001 0.000 0.396 260 W C -0.266 176.340 176.519 0.145 0.000 1.553 260 W CA -1.595 55.820 57.345 0.117 0.000 1.488 260 W CB 0.177 29.741 29.460 0.172 0.000 1.732 260 W HN 0.059 nan 8.180 nan 0.000 0.681 261 L N 0.731 122.267 121.223 0.521 0.000 2.307 261 L HA 0.340 4.681 4.340 0.001 0.000 0.284 261 L C -0.948 176.258 176.870 0.560 0.000 1.023 261 L CA -0.491 54.593 54.840 0.407 0.000 0.810 261 L CB 1.111 43.460 42.059 0.484 0.000 1.231 261 L HN 0.220 nan 8.230 nan 0.000 0.423 262 W N 1.898 123.211 121.300 0.021 0.000 2.496 262 W HA 0.354 5.016 4.660 0.004 0.000 0.327 262 W C 0.290 176.734 176.519 -0.126 0.000 1.086 262 W CA -0.796 56.552 57.345 0.005 0.000 1.222 262 W CB 1.217 30.696 29.460 0.032 0.000 1.304 262 W HN 0.411 nan 8.180 nan 0.000 0.547 263 E N 5.524 125.647 120.200 -0.130 0.000 2.546 263 E HA 0.258 4.609 4.350 0.001 0.000 0.227 263 E C -2.285 174.070 176.600 -0.408 0.000 1.009 263 E CA -2.083 54.016 56.400 -0.502 0.000 0.813 263 E CB 0.815 29.936 29.700 -0.965 0.000 1.269 263 E HN -0.029 nan 8.360 nan 0.000 0.432 264 P HA 0.193 nan 4.420 nan 0.000 0.271 264 P C -0.207 177.025 177.300 -0.113 0.000 1.216 264 P CA 0.088 63.041 63.100 -0.245 0.000 0.771 264 P CB 1.489 33.118 31.700 -0.118 0.000 0.864 265 G N 1.012 109.824 108.800 0.020 0.000 2.695 265 G HA2 0.556 4.516 3.960 0.001 0.000 0.290 265 G HA3 0.556 4.516 3.960 0.001 0.000 0.290 265 G C -2.629 172.462 174.900 0.319 0.000 1.410 265 G CA -0.716 44.475 45.100 0.151 0.000 0.844 265 G HN 0.531 nan 8.290 nan 0.000 0.478 266 W N -0.515 120.855 121.300 0.117 0.000 3.138 266 W HA 0.521 5.184 4.660 0.005 0.000 0.331 266 W C 0.497 177.057 176.519 0.069 0.000 1.166 266 W CA 0.072 57.484 57.345 0.113 0.000 1.212 266 W CB 1.830 31.371 29.460 0.135 0.000 1.399 266 W HN 1.808 nan 8.180 nan 0.000 0.514 267 G N 3.016 111.233 108.800 -0.971 0.000 2.289 267 G HA2 -0.190 3.771 3.960 0.001 0.000 0.280 267 G HA3 -0.190 3.771 3.960 0.001 0.000 0.280 267 G C -0.062 174.576 174.900 -0.436 0.000 1.089 267 G CA 0.222 44.675 45.100 -1.078 0.000 0.939 267 G HN 0.748 nan 8.290 nan 0.000 0.499 268 S N -0.594 114.952 115.700 -0.257 0.000 2.564 268 S HA 0.566 5.037 4.470 0.001 0.000 0.278 268 S C 1.144 175.681 174.600 -0.104 0.000 1.333 268 S CA 0.201 58.337 58.200 -0.107 0.000 1.048 268 S CB 0.350 63.539 63.200 -0.018 0.000 0.900 268 S HN 0.959 nan 8.310 nan 0.000 0.505 269 R N 3.535 124.000 120.500 -0.058 0.000 2.596 269 R HA 0.662 5.003 4.340 0.001 0.000 0.267 269 R C -2.864 173.458 176.300 0.038 0.000 1.026 269 R CA -1.826 54.253 56.100 -0.036 0.000 1.087 269 R CB -0.310 29.965 30.300 -0.041 0.000 1.132 269 R HN 0.287 nan 8.270 nan 0.000 0.531 270 P HA 0.078 nan 4.420 nan 0.000 0.272 270 P C -0.867 176.469 177.300 0.060 0.000 1.240 270 P CA -0.414 62.702 63.100 0.026 0.000 0.791 270 P CB 0.591 32.284 31.700 -0.012 0.000 0.978 271 A N 2.691 125.458 122.820 -0.089 0.000 2.492 271 A HA 0.358 4.679 4.320 0.001 0.000 0.254 271 A C -1.935 175.533 177.584 -0.193 0.000 1.091 271 A CA -0.889 50.971 52.037 -0.295 0.000 0.768 271 A CB -1.497 16.920 19.000 -0.972 0.000 1.028 271 A HN 0.416 nan 8.150 nan 0.000 0.498 272 P HA 0.117 nan 4.420 nan 0.000 0.267 272 P C 1.119 178.382 177.300 -0.060 0.000 1.201 272 P CA 0.654 63.733 63.100 -0.036 0.000 0.775 272 P CB 0.598 32.302 31.700 0.007 0.000 0.854 273 A N 2.518 125.321 122.820 -0.028 0.000 1.927 273 A HA -0.231 4.089 4.320 0.001 0.000 0.220 273 A C 0.762 178.346 177.584 0.001 0.000 1.185 273 A CA 1.765 53.795 52.037 -0.011 0.000 0.639 273 A CB -0.676 18.321 19.000 -0.004 0.000 0.820 273 A HN 0.716 nan 8.150 nan 0.000 0.451 274 Q N -1.892 117.905 119.800 -0.005 0.000 2.413 274 Q HA 0.484 4.825 4.340 0.001 0.000 0.276 274 Q C -0.886 175.108 176.000 -0.009 0.000 1.099 274 Q CA -1.061 54.742 55.803 -0.001 0.000 0.814 274 Q CB 1.379 30.114 28.738 -0.006 0.000 1.379 274 Q HN 0.332 nan 8.270 nan 0.000 0.436 275 Q N 2.070 121.867 119.800 -0.006 0.000 2.330 275 Q HA 0.029 4.370 4.340 0.001 0.000 0.279 275 Q C -1.163 174.803 176.000 -0.057 0.000 1.024 275 Q CA 0.908 56.698 55.803 -0.022 0.000 0.900 275 Q CB 0.449 29.177 28.738 -0.016 0.000 1.221 275 Q HN 0.563 nan 8.270 nan 0.000 0.396 276 E N 2.214 122.344 120.200 -0.117 0.000 2.433 276 E HA 0.514 4.865 4.350 0.001 0.000 0.278 276 E C -1.010 175.339 176.600 -0.419 0.000 0.976 276 E CA -1.010 55.254 56.400 -0.226 0.000 0.793 276 E CB 1.340 30.887 29.700 -0.255 0.000 1.311 276 E HN 0.783 nan 8.360 nan 0.000 0.460 277 H N -0.602 118.058 119.070 -0.682 0.000 2.949 277 H HA 0.521 5.077 4.556 0.001 0.000 0.356 277 H C -1.605 173.108 175.328 -1.024 0.000 1.212 277 H CA -0.918 54.615 56.048 -0.859 0.000 1.136 277 H CB 1.117 30.645 29.762 -0.389 0.000 1.869 277 H HN 0.643 nan 8.280 nan 0.000 0.556 278 Y N -0.182 119.940 120.300 -0.297 0.000 2.545 278 Y HA 0.315 4.865 4.550 0.000 0.000 0.348 278 Y C 1.091 177.047 175.900 0.093 0.000 1.002 278 Y CA -1.077 56.904 58.100 -0.198 0.000 1.039 278 Y CB 2.241 40.563 38.460 -0.229 0.000 1.271 278 Y HN 0.354 nan 8.280 nan 0.000 0.467 279 L N 0.719 122.101 121.223 0.265 0.000 2.298 279 L HA 0.262 4.603 4.340 0.001 0.000 0.209 279 L C 0.626 177.702 176.870 0.343 0.000 1.084 279 L CA 0.646 55.664 54.840 0.298 0.000 0.816 279 L CB 0.040 42.211 42.059 0.187 0.000 0.967 279 L HN 0.656 nan 8.230 nan 0.000 0.460 280 R N -1.583 119.101 120.500 0.307 0.000 2.885 280 R HA 0.478 4.819 4.340 0.001 0.000 0.260 280 R C -1.234 175.212 176.300 0.243 0.000 1.107 280 R CA -0.975 55.267 56.100 0.238 0.000 0.978 280 R CB 1.008 31.391 30.300 0.137 0.000 1.227 280 R HN -0.274 nan 8.270 nan 0.000 0.473 281 D N -0.353 120.127 120.400 0.133 0.000 2.432 281 D HA 0.293 4.934 4.640 0.001 0.000 0.258 281 D C 1.292 177.603 176.300 0.019 0.000 1.146 281 D CA -0.535 53.513 54.000 0.081 0.000 1.015 281 D CB 1.362 42.196 40.800 0.056 0.000 1.107 281 D HN 0.472 nan 8.370 nan 0.000 0.529 282 I N -0.560 119.981 120.570 -0.048 0.000 2.185 282 I HA -0.034 4.137 4.170 0.001 0.000 0.235 282 I C 0.811 176.983 176.117 0.091 0.000 1.069 282 I CA 1.014 62.311 61.300 -0.005 0.000 1.354 282 I CB -0.032 37.950 38.000 -0.030 0.000 1.093 282 I HN 0.355 nan 8.210 nan 0.000 0.411 283 F N -0.592 119.304 119.950 -0.090 0.000 2.686 283 F HA 0.716 5.244 4.527 0.001 0.000 0.311 283 F C 0.062 175.759 175.800 -0.172 0.000 1.128 283 F CA -0.416 57.525 58.000 -0.099 0.000 0.946 283 F CB 0.616 39.567 39.000 -0.081 0.000 1.336 283 F HN 0.253 nan 8.300 nan 0.000 0.457 284 G N 0.980 109.876 108.800 0.161 0.000 2.539 284 G HA2 0.090 4.051 3.960 0.001 0.000 0.256 284 G HA3 0.090 4.051 3.960 0.001 0.000 0.256 284 G C -0.407 174.465 174.900 -0.047 0.000 1.233 284 G CA 0.357 45.479 45.100 0.037 0.000 0.936 284 G HN 1.892 nan 8.290 nan 0.000 0.571 285 H N 0.000 119.045 119.070 -0.041 0.000 2.539 285 H HA 0.000 4.557 4.556 0.001 0.000 0.296 285 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 285 H CB 0.000 29.646 29.762 -0.194 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496