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 3ltw_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLTGYLDRIN YRGATDPTLD VLRDLVSAHT GAIAFENLDP LMGVPVDDLS DATA SEQUENCE AEALADKLVD RRRGGYCYEH NGLIGYVLAE LGYRVRRLAG RVVWLAPPDA DATA SEQUENCE PTPAQTHTVL AVTFPGCQGP YLVDVGFGGM TPTAPLRLET GTVQQTALEP DATA SEQUENCE YRLDDRGDGL VLQAMVRDEW QALYEFSTLT RPQVDLRVGS WFVSTHPTSH DATA SEQUENCE FVTGLMAATV ADDARWNLMG RNLAIHRRGG TEKILLEDAA AVVDTLGDRF DATA SEQUENCE GINVADVGER GRLEARIDKV CF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.341 176.300 0.069 0.000 2.045 4 D CA 0.000 54.020 54.000 0.033 0.000 0.868 4 D CB 0.000 40.802 40.800 0.004 0.000 0.688 5 L N 1.982 123.243 121.223 0.063 0.000 2.042 5 L HA 0.002 4.344 4.340 0.003 0.000 0.210 5 L C 2.148 179.106 176.870 0.147 0.000 1.076 5 L CA 2.681 57.580 54.840 0.097 0.000 0.749 5 L CB -0.973 41.127 42.059 0.068 0.000 0.893 5 L HN 0.159 nan 8.230 nan 0.000 0.432 6 T N -0.577 114.039 114.554 0.104 0.000 2.708 6 T HA -0.128 4.224 4.350 0.003 0.000 0.266 6 T C 1.702 176.460 174.700 0.096 0.000 1.037 6 T CA 1.325 63.483 62.100 0.095 0.000 1.146 6 T CB -0.958 67.948 68.868 0.064 0.000 0.865 6 T HN 0.606 nan 8.240 nan 0.000 0.435 7 G N -0.022 108.832 108.800 0.090 0.000 2.440 7 G HA2 -0.279 3.683 3.960 0.003 0.000 0.218 7 G HA3 -0.279 3.683 3.960 0.003 0.000 0.218 7 G C 1.383 176.341 174.900 0.097 0.000 1.154 7 G CA 1.028 46.173 45.100 0.077 0.000 0.767 7 G HN 0.575 nan 8.290 nan 0.000 0.552 8 Y N 1.103 121.418 120.300 0.024 0.000 2.145 8 Y HA -0.011 4.540 4.550 0.002 0.000 0.286 8 Y C 2.569 178.492 175.900 0.039 0.000 1.145 8 Y CA 1.440 59.557 58.100 0.029 0.000 1.148 8 Y CB -0.256 38.227 38.460 0.038 0.000 0.981 8 Y HN 0.108 nan 8.280 nan 0.000 0.507 9 L N -0.025 121.245 121.223 0.077 0.000 2.141 9 L HA -0.182 4.160 4.340 0.003 0.000 0.209 9 L C 2.070 178.940 176.870 0.000 0.000 1.094 9 L CA 1.747 56.607 54.840 0.034 0.000 0.763 9 L CB -0.571 41.598 42.059 0.184 0.000 0.908 9 L HN 0.253 nan 8.230 nan 0.000 0.437 10 D N 0.047 120.448 120.400 0.002 0.000 2.149 10 D HA -0.207 4.435 4.640 0.003 0.000 0.201 10 D C 2.256 178.524 176.300 -0.055 0.000 0.972 10 D CA 0.782 54.776 54.000 -0.010 0.000 0.835 10 D CB 0.174 40.977 40.800 0.005 0.000 0.966 10 D HN -0.026 nan 8.370 nan 0.000 0.476 11 R N 0.740 121.181 120.500 -0.098 0.000 2.081 11 R HA -0.062 4.280 4.340 0.003 0.000 0.235 11 R C 2.122 178.318 176.300 -0.172 0.000 1.131 11 R CA 1.718 57.741 56.100 -0.129 0.000 0.960 11 R CB -0.730 29.485 30.300 -0.141 0.000 0.856 11 R HN 0.494 nan 8.270 nan 0.000 0.436 12 I N -2.239 118.174 120.570 -0.262 0.000 3.684 12 I HA 0.252 4.424 4.170 0.003 0.000 0.304 12 I C -0.645 175.430 176.117 -0.069 0.000 1.278 12 I CA 0.214 61.386 61.300 -0.215 0.000 1.272 12 I CB -0.517 37.276 38.000 -0.345 0.000 1.029 12 I HN 0.151 nan 8.210 nan 0.000 0.458 13 N N 0.573 119.246 118.700 -0.045 0.000 2.727 13 N HA -0.304 4.438 4.740 0.003 0.000 0.249 13 N C -0.424 175.110 175.510 0.040 0.000 1.048 13 N CA 0.598 53.644 53.050 -0.007 0.000 0.714 13 N CB -1.724 36.749 38.487 -0.022 0.000 0.959 13 N HN 0.702 nan 8.380 nan 0.000 0.544 14 Y N -0.342 119.924 120.300 -0.056 0.000 2.304 14 Y HA 0.570 5.122 4.550 0.003 0.000 0.328 14 Y C 1.225 177.120 175.900 -0.008 0.000 1.123 14 Y CA 0.335 58.421 58.100 -0.023 0.000 1.218 14 Y CB 0.725 39.180 38.460 -0.009 0.000 1.207 14 Y HN 0.196 nan 8.280 nan 0.000 0.495 15 R N 3.255 123.428 120.500 -0.545 0.000 2.517 15 R HA 0.370 4.712 4.340 0.003 0.000 0.265 15 R C 0.814 176.863 176.300 -0.419 0.000 0.921 15 R CA 0.447 56.348 56.100 -0.332 0.000 1.054 15 R CB -0.549 29.631 30.300 -0.201 0.000 1.340 15 R HN 0.884 nan 8.270 nan 0.000 0.551 16 G N 0.216 108.483 108.800 -0.888 0.000 2.486 16 G HA2 0.495 4.457 3.960 0.003 0.000 0.272 16 G HA3 0.495 4.457 3.960 0.003 0.000 0.272 16 G C 0.652 175.515 174.900 -0.062 0.000 1.426 16 G CA 0.178 45.003 45.100 -0.459 0.000 1.058 16 G HN 0.892 nan 8.290 nan 0.000 0.531 17 A N -1.634 121.229 122.820 0.071 0.000 2.346 17 A HA 0.513 4.835 4.320 0.003 0.000 0.252 17 A C 1.199 178.933 177.584 0.249 0.000 1.089 17 A CA 0.695 52.812 52.037 0.134 0.000 0.797 17 A CB 0.278 19.323 19.000 0.074 0.000 1.047 17 A HN 1.235 nan 8.150 nan 0.000 0.494 18 T N -1.696 112.953 114.554 0.158 0.000 3.200 18 T HA 0.283 4.635 4.350 0.003 0.000 0.284 18 T C -0.447 174.290 174.700 0.061 0.000 1.009 18 T CA -0.040 62.140 62.100 0.134 0.000 0.907 18 T CB -0.575 68.368 68.868 0.124 0.000 1.120 18 T HN 0.560 nan 8.240 nan 0.000 0.534 19 D N 4.059 124.477 120.400 0.030 0.000 2.341 19 D HA 0.260 4.902 4.640 0.003 0.000 0.245 19 D C -2.312 173.908 176.300 -0.134 0.000 1.106 19 D CA -1.532 52.443 54.000 -0.041 0.000 0.905 19 D CB 0.822 41.603 40.800 -0.032 0.000 1.202 19 D HN 0.120 nan 8.370 nan 0.000 0.426 20 P HA 0.031 nan 4.420 nan 0.000 0.256 20 P C -0.677 176.279 177.300 -0.573 0.000 1.688 20 P CA -0.132 62.481 63.100 -0.811 0.000 1.162 20 P CB -0.248 30.953 31.700 -0.831 0.000 1.870 21 T N -0.922 113.374 114.554 -0.429 0.000 2.858 21 T HA 0.308 4.660 4.350 0.003 0.000 0.285 21 T C 0.838 175.089 174.700 -0.750 0.000 1.052 21 T CA -0.835 60.992 62.100 -0.454 0.000 1.009 21 T CB 1.036 69.806 68.868 -0.164 0.000 1.241 21 T HN -0.006 nan 8.240 nan 0.000 0.542 22 L N 0.587 121.418 121.223 -0.653 0.000 2.056 22 L HA 0.104 4.446 4.340 0.003 0.000 0.207 22 L C 1.862 178.576 176.870 -0.260 0.000 1.078 22 L CA 1.994 56.528 54.840 -0.509 0.000 0.749 22 L CB -1.122 40.873 42.059 -0.108 0.000 0.901 22 L HN 0.715 nan 8.230 nan 0.000 0.433 23 D N -0.912 119.407 120.400 -0.136 0.000 2.117 23 D HA -0.147 4.495 4.640 0.003 0.000 0.197 23 D C 2.341 178.628 176.300 -0.022 0.000 0.987 23 D CA 1.504 55.472 54.000 -0.053 0.000 0.829 23 D CB -0.190 40.602 40.800 -0.014 0.000 0.961 23 D HN 0.245 nan 8.370 nan 0.000 0.460 24 V N 0.932 120.835 119.914 -0.020 0.000 2.358 24 V HA -0.195 3.927 4.120 0.003 0.000 0.246 24 V C 2.436 178.514 176.094 -0.026 0.000 1.047 24 V CA 0.954 63.289 62.300 0.060 0.000 1.035 24 V CB -0.389 31.489 31.823 0.091 0.000 0.658 24 V HN 0.144 nan 8.190 nan 0.000 0.452 25 L N 0.222 121.367 121.223 -0.131 0.000 2.042 25 L HA -0.168 4.174 4.340 0.003 0.000 0.210 25 L C 2.567 179.332 176.870 -0.174 0.000 1.076 25 L CA 1.947 56.625 54.840 -0.271 0.000 0.749 25 L CB -0.639 41.169 42.059 -0.419 0.000 0.893 25 L HN 0.186 nan 8.230 nan 0.000 0.432 26 R N -0.490 119.937 120.500 -0.122 0.000 2.073 26 R HA -0.156 4.186 4.340 0.003 0.000 0.234 26 R C 1.925 178.231 176.300 0.010 0.000 1.134 26 R CA 1.692 57.760 56.100 -0.053 0.000 0.952 26 R CB -0.532 29.748 30.300 -0.033 0.000 0.850 26 R HN 0.403 nan 8.270 nan 0.000 0.433 27 D N 0.447 120.886 120.400 0.064 0.000 2.178 27 D HA -0.105 4.537 4.640 0.003 0.000 0.202 27 D C 1.905 178.334 176.300 0.215 0.000 0.974 27 D CA 0.922 55.031 54.000 0.181 0.000 0.841 27 D CB -0.049 40.933 40.800 0.303 0.000 0.953 27 D HN 0.174 nan 8.370 nan 0.000 0.478 28 L N 0.021 121.269 121.223 0.042 0.000 2.044 28 L HA -0.111 4.231 4.340 0.003 0.000 0.205 28 L C 2.455 179.343 176.870 0.030 0.000 1.075 28 L CA 0.542 55.331 54.840 -0.084 0.000 0.747 28 L CB -0.279 41.644 42.059 -0.226 0.000 0.903 28 L HN -0.062 nan 8.230 nan 0.000 0.435 29 V N -0.888 119.020 119.914 -0.010 0.000 2.343 29 V HA -0.283 3.839 4.120 0.003 0.000 0.247 29 V C 2.583 178.722 176.094 0.075 0.000 1.051 29 V CA 2.008 64.312 62.300 0.007 0.000 1.036 29 V CB -0.346 31.446 31.823 -0.052 0.000 0.654 29 V HN 0.372 nan 8.190 nan 0.000 0.451 30 S N 0.049 115.793 115.700 0.074 0.000 2.356 30 S HA -0.149 4.323 4.470 0.003 0.000 0.223 30 S C 2.211 176.877 174.600 0.110 0.000 1.032 30 S CA 1.428 59.680 58.200 0.087 0.000 1.005 30 S CB -0.455 62.791 63.200 0.077 0.000 0.867 30 S HN 0.657 nan 8.310 nan 0.000 0.449 31 A N 0.792 123.692 122.820 0.134 0.000 1.898 31 A HA -0.145 4.177 4.320 0.003 0.000 0.216 31 A C 1.839 179.483 177.584 0.100 0.000 1.181 31 A CA 1.958 54.069 52.037 0.124 0.000 0.620 31 A CB -0.958 18.160 19.000 0.195 0.000 0.819 31 A HN 0.676 nan 8.150 nan 0.000 0.442 32 H N 0.321 119.414 119.070 0.039 0.000 2.293 32 H HA -0.127 4.431 4.556 0.003 0.000 0.300 32 H C 2.383 177.765 175.328 0.091 0.000 1.082 32 H CA 2.705 58.790 56.048 0.062 0.000 1.308 32 H CB -0.069 29.772 29.762 0.131 0.000 1.375 32 H HN 0.536 nan 8.280 nan 0.000 0.495 33 T N -2.903 111.824 114.554 0.289 0.000 2.962 33 T HA -0.030 4.322 4.350 0.003 0.000 0.270 33 T C 2.140 176.921 174.700 0.134 0.000 1.088 33 T CA 0.836 63.063 62.100 0.211 0.000 1.127 33 T CB -0.501 68.457 68.868 0.149 0.000 0.883 33 T HN 0.438 nan 8.240 nan 0.000 0.493 34 G N 0.073 108.932 108.800 0.097 0.000 2.777 34 G HA2 0.449 4.411 3.960 0.003 0.000 0.211 34 G HA3 0.449 4.411 3.960 0.003 0.000 0.211 34 G C 1.415 176.328 174.900 0.022 0.000 1.149 34 G CA 0.419 45.555 45.100 0.060 0.000 0.785 34 G HN 0.695 nan 8.290 nan 0.000 0.536 35 A N -0.130 122.692 122.820 0.004 0.000 2.026 35 A HA 0.526 4.848 4.320 0.003 0.000 0.201 35 A C 0.716 178.280 177.584 -0.033 0.000 1.318 35 A CA 0.032 52.045 52.037 -0.039 0.000 0.857 35 A CB 0.394 19.344 19.000 -0.084 0.000 0.939 35 A HN 0.195 nan 8.150 nan 0.000 0.476 36 I N 1.448 121.995 120.570 -0.038 0.000 2.328 36 I HA 0.480 4.652 4.170 0.003 0.000 0.287 36 I C 0.476 176.743 176.117 0.250 0.000 1.012 36 I CA -0.677 60.646 61.300 0.038 0.000 1.195 36 I CB 1.468 39.407 38.000 -0.102 0.000 1.350 36 I HN 0.237 nan 8.210 nan 0.000 0.464 37 A N 6.334 129.299 122.820 0.241 0.000 2.425 37 A HA 0.238 4.559 4.320 0.003 0.000 0.242 37 A C -0.554 177.302 177.584 0.453 0.000 1.077 37 A CA -0.025 52.212 52.037 0.333 0.000 0.781 37 A CB 0.206 19.407 19.000 0.335 0.000 1.020 37 A HN 0.649 nan 8.150 nan 0.000 0.494 38 F N 1.257 121.366 119.950 0.266 0.000 2.427 38 F HA 0.505 5.035 4.527 0.005 0.000 0.352 38 F C 0.382 176.279 175.800 0.163 0.000 1.100 38 F CA 0.258 58.414 58.000 0.261 0.000 1.191 38 F CB 0.707 39.785 39.000 0.129 0.000 1.128 38 F HN 0.776 nan 8.300 nan 0.000 0.533 39 E N 2.986 122.980 120.200 -0.343 0.000 2.407 39 E HA 0.234 4.586 4.350 0.003 0.000 0.279 39 E C -1.601 174.752 176.600 -0.412 0.000 1.012 39 E CA -0.994 55.259 56.400 -0.244 0.000 0.800 39 E CB 0.929 30.566 29.700 -0.104 0.000 1.276 39 E HN 0.452 nan 8.360 nan 0.000 0.452 40 N N 2.274 120.859 118.700 -0.192 0.000 2.433 40 N HA 0.126 4.868 4.740 0.003 0.000 0.270 40 N C 0.140 175.595 175.510 -0.092 0.000 1.354 40 N CA -0.275 52.677 53.050 -0.163 0.000 0.889 40 N CB 0.004 38.565 38.487 0.123 0.000 1.285 40 N HN 0.603 nan 8.380 nan 0.000 0.503 41 L N -0.292 120.865 121.223 -0.110 0.000 2.131 41 L HA -0.131 4.211 4.340 0.003 0.000 0.210 41 L C 1.425 178.247 176.870 -0.081 0.000 1.092 41 L CA 1.272 56.069 54.840 -0.071 0.000 0.759 41 L CB -0.254 41.766 42.059 -0.065 0.000 0.903 41 L HN 0.073 nan 8.230 nan 0.000 0.435 42 D N -0.059 120.263 120.400 -0.130 0.000 2.077 42 D HA -0.110 4.532 4.640 0.003 0.000 0.193 42 D C -0.407 175.829 176.300 -0.106 0.000 0.989 42 D CA 1.293 55.217 54.000 -0.126 0.000 0.831 42 D CB -1.446 39.252 40.800 -0.170 0.000 0.979 42 D HN 0.170 nan 8.370 nan 0.000 0.449 43 P HA -0.107 nan 4.420 nan 0.000 0.216 43 P C 1.661 178.948 177.300 -0.023 0.000 1.150 43 P CA 0.685 63.747 63.100 -0.064 0.000 0.837 43 P CB 0.017 31.718 31.700 0.002 0.000 0.786 44 L N -1.584 119.638 121.223 -0.002 0.000 2.083 44 L HA -0.066 4.276 4.340 0.003 0.000 0.209 44 L C 1.813 178.678 176.870 -0.009 0.000 1.083 44 L CA 2.002 56.849 54.840 0.012 0.000 0.752 44 L CB -0.917 41.158 42.059 0.026 0.000 0.899 44 L HN -0.090 nan 8.230 nan 0.000 0.433 45 M N -0.610 118.975 119.600 -0.025 0.000 2.563 45 M HA 0.291 4.773 4.480 0.003 0.000 0.231 45 M C 1.404 177.684 176.300 -0.034 0.000 1.136 45 M CA 0.781 56.065 55.300 -0.026 0.000 1.026 45 M CB -1.104 31.479 32.600 -0.028 0.000 1.597 45 M HN 0.454 nan 8.290 nan 0.000 0.495 46 G N 0.883 109.656 108.800 -0.045 0.000 2.136 46 G HA2 -0.182 3.780 3.960 0.003 0.000 0.242 46 G HA3 -0.182 3.780 3.960 0.003 0.000 0.242 46 G C -0.037 174.826 174.900 -0.061 0.000 0.989 46 G CA -0.014 45.051 45.100 -0.058 0.000 0.682 46 G HN 0.345 nan 8.290 nan 0.000 0.522 47 V N 1.722 121.597 119.914 -0.064 0.000 2.333 47 V HA 0.430 4.552 4.120 0.003 0.000 0.274 47 V C -1.548 174.497 176.094 -0.082 0.000 1.028 47 V CA -1.668 60.598 62.300 -0.057 0.000 0.851 47 V CB 1.536 33.328 31.823 -0.052 0.000 1.000 47 V HN 0.115 nan 8.190 nan 0.000 0.456 48 P HA 0.167 nan 4.420 nan 0.000 0.272 48 P C -0.561 176.727 177.300 -0.020 0.000 1.230 48 P CA -0.160 62.891 63.100 -0.082 0.000 0.788 48 P CB 0.685 32.371 31.700 -0.023 0.000 0.949 49 V N 3.067 122.971 119.914 -0.016 0.000 2.259 49 V HA 0.179 4.301 4.120 0.003 0.000 0.267 49 V C 0.618 176.788 176.094 0.126 0.000 1.051 49 V CA 0.196 62.498 62.300 0.004 0.000 0.830 49 V CB 0.347 32.103 31.823 -0.113 0.000 1.080 49 V HN 0.714 nan 8.190 nan 0.000 0.467 50 D N 1.335 121.827 120.400 0.153 0.000 2.525 50 D HA 0.054 4.696 4.640 0.003 0.000 0.231 50 D C 0.043 176.399 176.300 0.093 0.000 1.216 50 D CA -0.161 53.949 54.000 0.183 0.000 0.813 50 D CB 0.773 41.768 40.800 0.324 0.000 1.108 50 D HN 0.411 nan 8.370 nan 0.000 0.524 51 D N 1.192 121.635 120.400 0.072 0.000 2.427 51 D HA 0.253 4.895 4.640 0.003 0.000 0.226 51 D C 0.440 176.782 176.300 0.070 0.000 1.076 51 D CA -0.429 53.602 54.000 0.053 0.000 0.849 51 D CB 1.156 41.975 40.800 0.032 0.000 1.052 51 D HN 0.072 nan 8.370 nan 0.000 0.515 52 L N 2.579 123.858 121.223 0.093 0.000 2.872 52 L HA 0.130 4.472 4.340 0.003 0.000 0.245 52 L C 1.055 178.050 176.870 0.208 0.000 1.211 52 L CA -0.332 54.600 54.840 0.153 0.000 1.013 52 L CB -0.002 42.157 42.059 0.166 0.000 1.326 52 L HN 0.239 nan 8.230 nan 0.000 0.525 53 S N -0.427 115.332 115.700 0.099 0.000 2.600 53 S HA 0.345 4.817 4.470 0.003 0.000 0.265 53 S C 1.498 175.996 174.600 -0.170 0.000 1.325 53 S CA -0.015 58.177 58.200 -0.013 0.000 1.002 53 S CB 1.853 65.020 63.200 -0.056 0.000 0.921 53 S HN 0.202 nan 8.310 nan 0.000 0.554 54 A N 1.393 123.824 122.820 -0.649 0.000 1.908 54 A HA 0.030 4.352 4.320 0.003 0.000 0.218 54 A C 2.410 179.835 177.584 -0.264 0.000 1.181 54 A CA 2.052 53.650 52.037 -0.732 0.000 0.627 54 A CB -1.990 16.432 19.000 -0.963 0.000 0.818 54 A HN 1.195 nan 8.150 nan 0.000 0.445 55 E N -0.411 119.672 120.200 -0.195 0.000 2.047 55 E HA 0.053 4.405 4.350 0.003 0.000 0.191 55 E C 2.303 178.869 176.600 -0.057 0.000 0.987 55 E CA 1.957 58.296 56.400 -0.102 0.000 0.799 55 E CB -1.127 28.523 29.700 -0.083 0.000 0.752 55 E HN 1.000 nan 8.360 nan 0.000 0.449 56 A N 0.256 123.049 122.820 -0.045 0.000 1.898 56 A HA 0.107 4.429 4.320 0.003 0.000 0.216 56 A C 2.496 180.077 177.584 -0.004 0.000 1.181 56 A CA 1.420 53.447 52.037 -0.017 0.000 0.620 56 A CB -0.289 18.709 19.000 -0.003 0.000 0.819 56 A HN 0.442 nan 8.150 nan 0.000 0.442 57 L N -0.977 120.254 121.223 0.013 0.000 2.109 57 L HA -0.110 4.232 4.340 0.003 0.000 0.207 57 L C 3.033 179.921 176.870 0.031 0.000 1.086 57 L CA 0.940 55.802 54.840 0.037 0.000 0.760 57 L CB -0.553 41.569 42.059 0.106 0.000 0.910 57 L HN 0.426 nan 8.230 nan 0.000 0.437 58 A N 0.077 122.910 122.820 0.022 0.000 1.930 58 A HA -0.258 4.064 4.320 0.003 0.000 0.217 58 A C 1.927 179.524 177.584 0.020 0.000 1.175 58 A CA 1.885 53.944 52.037 0.036 0.000 0.627 58 A CB -0.551 18.459 19.000 0.018 0.000 0.815 58 A HN 0.439 nan 8.150 nan 0.000 0.443 59 D N -0.472 119.928 120.400 0.000 0.000 2.104 59 D HA -0.202 4.440 4.640 0.003 0.000 0.194 59 D C 1.967 178.262 176.300 -0.009 0.000 0.994 59 D CA 1.885 55.882 54.000 -0.006 0.000 0.830 59 D CB -0.062 40.731 40.800 -0.013 0.000 0.959 59 D HN 0.483 nan 8.370 nan 0.000 0.452 60 K N -0.762 119.629 120.400 -0.015 0.000 2.005 60 K HA -0.044 4.278 4.320 0.003 0.000 0.206 60 K C 2.053 178.633 176.600 -0.033 0.000 1.044 60 K CA 0.671 56.939 56.287 -0.031 0.000 0.942 60 K CB -0.118 32.354 32.500 -0.048 0.000 0.727 60 K HN 0.103 nan 8.250 nan 0.000 0.439 61 L N 0.439 121.646 121.223 -0.028 0.000 2.313 61 L HA -0.055 4.287 4.340 0.003 0.000 0.214 61 L C 1.806 178.671 176.870 -0.008 0.000 1.119 61 L CA 0.694 55.511 54.840 -0.037 0.000 0.809 61 L CB 0.269 42.298 42.059 -0.049 0.000 0.933 61 L HN 0.045 nan 8.230 nan 0.000 0.449 62 V N -1.768 118.158 119.914 0.021 0.000 2.735 62 V HA 0.003 4.125 4.120 0.003 0.000 0.234 62 V C 1.734 177.833 176.094 0.007 0.000 1.121 62 V CA 0.722 63.039 62.300 0.027 0.000 1.160 62 V CB -0.245 31.628 31.823 0.084 0.000 0.908 62 V HN 0.189 nan 8.190 nan 0.000 0.495 63 D N 0.595 121.000 120.400 0.010 0.000 2.144 63 D HA -0.105 4.537 4.640 0.003 0.000 0.200 63 D C 2.164 178.460 176.300 -0.006 0.000 0.978 63 D CA 1.207 55.209 54.000 0.002 0.000 0.833 63 D CB -0.086 40.715 40.800 0.002 0.000 0.961 63 D HN 0.286 nan 8.370 nan 0.000 0.470 64 R N -0.087 120.407 120.500 -0.011 0.000 2.317 64 R HA 0.242 4.583 4.340 0.003 0.000 0.208 64 R C 0.133 176.422 176.300 -0.018 0.000 0.914 64 R CA -0.168 55.923 56.100 -0.016 0.000 1.060 64 R CB 0.386 30.674 30.300 -0.020 0.000 1.015 64 R HN 0.000 nan 8.270 nan 0.000 0.498 65 R N 0.952 121.440 120.500 -0.019 0.000 3.422 65 R HA -0.174 4.168 4.340 0.003 0.000 0.267 65 R C -0.516 175.772 176.300 -0.021 0.000 1.074 65 R CA 0.588 56.676 56.100 -0.021 0.000 0.718 65 R CB -1.130 29.160 30.300 -0.017 0.000 1.157 65 R HN 0.107 nan 8.270 nan 0.000 0.440 66 R N -0.360 120.121 120.500 -0.031 0.000 2.691 66 R HA 0.525 4.867 4.340 0.003 0.000 0.259 66 R C 1.045 177.316 176.300 -0.049 0.000 1.048 66 R CA 0.144 56.220 56.100 -0.039 0.000 1.086 66 R CB 1.057 31.323 30.300 -0.058 0.000 1.166 66 R HN 0.211 nan 8.270 nan 0.000 0.526 67 G N -1.242 107.530 108.800 -0.047 0.000 2.641 67 G HA2 0.635 4.597 3.960 0.003 0.000 0.239 67 G HA3 0.635 4.597 3.960 0.003 0.000 0.239 67 G C -0.496 174.306 174.900 -0.163 0.000 1.402 67 G CA -0.058 45.013 45.100 -0.047 0.000 1.046 67 G HN 0.651 nan 8.290 nan 0.000 0.565 68 G N -2.342 106.346 108.800 -0.188 0.000 2.428 68 G HA2 0.545 4.507 3.960 0.003 0.000 0.304 68 G HA3 0.545 4.507 3.960 0.003 0.000 0.304 68 G C -1.019 173.716 174.900 -0.276 0.000 1.303 68 G CA -0.216 44.699 45.100 -0.308 0.000 0.825 68 G HN 1.025 nan 8.290 nan 0.000 0.484 69 Y N -2.029 118.075 120.300 -0.327 0.000 2.780 69 Y HA 0.448 4.999 4.550 0.001 0.000 0.340 69 Y C 2.359 178.357 175.900 0.163 0.000 1.216 69 Y CA -0.229 57.667 58.100 -0.340 0.000 1.245 69 Y CB 0.304 38.378 38.460 -0.644 0.000 1.492 69 Y HN 0.888 nan 8.280 nan 0.000 0.660 70 C N -0.871 118.674 119.300 0.407 0.000 2.398 70 C HA -0.228 4.234 4.460 0.003 0.000 0.276 70 C C 2.193 177.232 174.990 0.081 0.000 1.222 70 C CA 1.031 60.177 59.018 0.213 0.000 1.746 70 C CB -2.133 25.670 27.740 0.104 0.000 2.039 70 C HN 0.870 nan 8.230 nan 0.000 0.470 71 Y N 1.947 122.353 120.300 0.176 0.000 2.274 71 Y HA -0.062 4.492 4.550 0.007 0.000 0.290 71 Y C 2.718 178.723 175.900 0.176 0.000 1.145 71 Y CA 2.129 60.323 58.100 0.157 0.000 1.203 71 Y CB -0.457 38.125 38.460 0.203 0.000 0.984 71 Y HN 0.482 nan 8.280 nan 0.000 0.533 72 E N -1.385 119.036 120.200 0.368 0.000 2.086 72 E HA -0.138 4.214 4.350 0.003 0.000 0.190 72 E C 1.910 178.577 176.600 0.112 0.000 0.975 72 E CA 0.690 57.190 56.400 0.166 0.000 0.813 72 E CB -0.119 29.590 29.700 0.015 0.000 0.768 72 E HN 0.548 nan 8.360 nan 0.000 0.457 73 H N 0.659 119.847 119.070 0.196 0.000 2.299 73 H HA 0.019 4.577 4.556 0.003 0.000 0.302 73 H C 1.832 177.201 175.328 0.069 0.000 1.078 73 H CA 1.121 57.299 56.048 0.217 0.000 1.323 73 H CB 0.092 30.016 29.762 0.270 0.000 1.381 73 H HN 0.093 nan 8.280 nan 0.000 0.498 74 N N 0.328 119.105 118.700 0.129 0.000 2.396 74 N HA -0.071 4.671 4.740 0.003 0.000 0.180 74 N C 2.076 177.529 175.510 -0.096 0.000 1.028 74 N CA 0.718 53.740 53.050 -0.048 0.000 0.893 74 N CB -0.360 38.049 38.487 -0.131 0.000 0.967 74 N HN 0.359 nan 8.380 nan 0.000 0.440 75 G N 1.517 110.303 108.800 -0.024 0.000 2.433 75 G HA2 -0.196 3.766 3.960 0.003 0.000 0.216 75 G HA3 -0.196 3.766 3.960 0.003 0.000 0.216 75 G C 1.567 176.424 174.900 -0.072 0.000 1.186 75 G CA 0.480 45.534 45.100 -0.077 0.000 0.779 75 G HN 0.240 nan 8.290 nan 0.000 0.543 76 L N 0.618 121.898 121.223 0.096 0.000 1.994 76 L HA 0.120 4.462 4.340 0.003 0.000 0.208 76 L C 2.599 179.453 176.870 -0.028 0.000 1.071 76 L CA 1.541 56.465 54.840 0.140 0.000 0.745 76 L CB -0.498 41.667 42.059 0.176 0.000 0.892 76 L HN 0.265 nan 8.230 nan 0.000 0.431 77 I N -0.800 119.729 120.570 -0.068 0.000 2.361 77 I HA -0.187 3.985 4.170 0.003 0.000 0.251 77 I C 2.198 178.186 176.117 -0.214 0.000 1.133 77 I CA 1.287 62.472 61.300 -0.192 0.000 1.413 77 I CB -0.515 37.331 38.000 -0.258 0.000 1.073 77 I HN 0.412 nan 8.210 nan 0.000 0.424 78 G N -0.190 108.477 108.800 -0.222 0.000 2.418 78 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 78 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 78 G C 1.404 176.166 174.900 -0.230 0.000 1.158 78 G CA 0.882 45.824 45.100 -0.264 0.000 0.771 78 G HN 0.451 nan 8.290 nan 0.000 0.545 79 Y N 0.112 120.353 120.300 -0.098 0.000 2.242 79 Y HA -0.072 4.479 4.550 0.002 0.000 0.291 79 Y C 3.030 178.857 175.900 -0.121 0.000 1.137 79 Y CA 0.508 58.555 58.100 -0.088 0.000 1.181 79 Y CB -0.163 38.248 38.460 -0.082 0.000 0.989 79 Y HN 0.043 nan 8.280 nan 0.000 0.527 80 V N 0.391 120.261 119.914 -0.074 0.000 2.295 80 V HA -0.313 3.809 4.120 0.003 0.000 0.246 80 V C 2.195 178.245 176.094 -0.073 0.000 1.049 80 V CA 1.745 63.934 62.300 -0.184 0.000 1.024 80 V CB -0.736 30.766 31.823 -0.535 0.000 0.648 80 V HN 0.402 nan 8.190 nan 0.000 0.447 81 L N 0.073 121.240 121.223 -0.092 0.000 2.083 81 L HA -0.152 4.190 4.340 0.003 0.000 0.209 81 L C 2.744 179.717 176.870 0.172 0.000 1.083 81 L CA 1.503 56.337 54.840 -0.011 0.000 0.752 81 L CB -0.845 41.071 42.059 -0.239 0.000 0.899 81 L HN 0.366 nan 8.230 nan 0.000 0.433 82 A N 0.053 122.924 122.820 0.086 0.000 1.902 82 A HA -0.263 4.058 4.320 0.003 0.000 0.217 82 A C 2.201 179.843 177.584 0.097 0.000 1.181 82 A CA 1.971 54.070 52.037 0.102 0.000 0.623 82 A CB -0.461 18.587 19.000 0.080 0.000 0.818 82 A HN 0.389 nan 8.150 nan 0.000 0.443 83 E N 0.109 120.357 120.200 0.080 0.000 2.150 83 E HA -0.075 4.277 4.350 0.003 0.000 0.193 83 E C 1.665 178.302 176.600 0.061 0.000 0.985 83 E CA 0.987 57.422 56.400 0.059 0.000 0.814 83 E CB -0.351 29.372 29.700 0.038 0.000 0.752 83 E HN 0.609 nan 8.360 nan 0.000 0.466 84 L N -1.559 119.722 121.223 0.097 0.000 2.478 84 L HA 0.189 4.531 4.340 0.003 0.000 0.223 84 L C 1.473 178.347 176.870 0.007 0.000 1.140 84 L CA 0.626 55.519 54.840 0.088 0.000 0.842 84 L CB 0.046 42.216 42.059 0.185 0.000 0.953 84 L HN 0.457 nan 8.230 nan 0.000 0.452 85 G N -1.974 106.844 108.800 0.029 0.000 2.205 85 G HA2 -0.235 3.727 3.960 0.003 0.000 0.180 85 G HA3 -0.235 3.727 3.960 0.003 0.000 0.180 85 G C -0.087 174.776 174.900 -0.060 0.000 1.004 85 G CA -0.712 44.362 45.100 -0.044 0.000 0.670 85 G HN 0.140 nan 8.290 nan 0.000 0.496 86 Y N 0.960 121.288 120.300 0.047 0.000 2.336 86 Y HA 0.544 5.096 4.550 0.004 0.000 0.331 86 Y C 1.169 177.106 175.900 0.061 0.000 1.211 86 Y CA 0.513 58.663 58.100 0.084 0.000 1.346 86 Y CB 0.572 39.070 38.460 0.064 0.000 1.271 86 Y HN 0.463 nan 8.280 nan 0.000 0.538 87 R N 2.054 122.688 120.500 0.224 0.000 2.234 87 R HA 0.626 4.968 4.340 0.003 0.000 0.324 87 R C -1.350 175.021 176.300 0.120 0.000 1.054 87 R CA -0.624 55.555 56.100 0.130 0.000 0.912 87 R CB -0.075 30.276 30.300 0.085 0.000 1.030 87 R HN 0.590 nan 8.270 nan 0.000 0.455 88 V N 4.385 124.340 119.914 0.068 0.000 2.409 88 V HA 0.543 4.665 4.120 0.003 0.000 0.291 88 V C -0.050 176.042 176.094 -0.005 0.000 1.020 88 V CA -0.868 61.444 62.300 0.020 0.000 0.848 88 V CB 1.602 33.409 31.823 -0.025 0.000 0.990 88 V HN 0.909 nan 8.190 nan 0.000 0.430 89 R N 4.192 124.686 120.500 -0.010 0.000 2.437 89 R HA 0.593 4.935 4.340 0.003 0.000 0.310 89 R C -0.610 175.663 176.300 -0.045 0.000 0.955 89 R CA -0.805 55.285 56.100 -0.017 0.000 0.851 89 R CB 2.315 32.617 30.300 0.005 0.000 1.161 89 R HN 0.612 nan 8.270 nan 0.000 0.446 90 R N 3.513 123.980 120.500 -0.055 0.000 2.254 90 R HA 0.385 4.727 4.340 0.003 0.000 0.318 90 R C -0.247 176.020 176.300 -0.055 0.000 1.031 90 R CA -0.329 55.722 56.100 -0.080 0.000 0.905 90 R CB 0.759 31.009 30.300 -0.083 0.000 1.050 90 R HN 0.335 nan 8.270 nan 0.000 0.456 91 L N 1.313 122.482 121.223 -0.089 0.000 2.303 91 L HA 0.776 5.118 4.340 0.003 0.000 0.266 91 L C -0.076 176.740 176.870 -0.090 0.000 1.011 91 L CA -1.208 53.604 54.840 -0.046 0.000 0.818 91 L CB 1.856 43.914 42.059 -0.001 0.000 1.326 91 L HN 0.596 nan 8.230 nan 0.000 0.435 92 A N 0.052 122.866 122.820 -0.010 0.000 2.355 92 A HA 0.910 5.232 4.320 0.003 0.000 0.324 92 A C -0.306 177.309 177.584 0.052 0.000 1.117 92 A CA -0.292 51.737 52.037 -0.013 0.000 0.785 92 A CB 1.623 20.651 19.000 0.047 0.000 1.254 92 A HN 0.784 nan 8.150 nan 0.000 0.453 93 G N 0.441 109.256 108.800 0.025 0.000 2.619 93 G HA2 0.621 4.583 3.960 0.003 0.000 0.296 93 G HA3 0.621 4.583 3.960 0.003 0.000 0.296 93 G C -1.159 173.848 174.900 0.179 0.000 1.334 93 G CA -0.853 44.337 45.100 0.149 0.000 0.934 93 G HN 0.741 nan 8.290 nan 0.000 0.476 94 R N 0.301 120.938 120.500 0.229 0.000 2.387 94 R HA 0.503 4.845 4.340 0.003 0.000 0.314 94 R C -0.797 175.666 176.300 0.271 0.000 0.958 94 R CA -0.710 55.517 56.100 0.212 0.000 0.846 94 R CB 2.454 32.850 30.300 0.160 0.000 1.147 94 R HN 0.275 nan 8.270 nan 0.000 0.447 95 V N 4.082 124.164 119.914 0.281 0.000 2.432 95 V HA 0.061 4.183 4.120 0.003 0.000 0.271 95 V C 1.008 177.287 176.094 0.308 0.000 1.046 95 V CA -0.164 62.347 62.300 0.352 0.000 0.945 95 V CB 1.333 33.400 31.823 0.408 0.000 0.992 95 V HN 0.750 nan 8.190 nan 0.000 0.471 96 V N 1.232 121.335 119.914 0.314 0.000 3.159 96 V HA 0.318 4.440 4.120 0.003 0.000 0.333 96 V C 0.111 176.393 176.094 0.313 0.000 1.424 96 V CA -0.618 61.832 62.300 0.251 0.000 1.125 96 V CB -0.196 31.734 31.823 0.178 0.000 1.075 96 V HN 0.744 nan 8.190 nan 0.000 0.482 97 W N 2.136 123.540 121.300 0.173 0.000 2.347 97 W HA 0.459 5.120 4.660 0.002 0.000 0.333 97 W C 1.003 177.567 176.519 0.077 0.000 1.383 97 W CA -0.258 57.178 57.345 0.150 0.000 1.283 97 W CB 0.064 29.671 29.460 0.245 0.000 1.253 97 W HN 0.340 nan 8.180 nan 0.000 0.563 98 L N 2.724 124.043 121.223 0.159 0.000 5.051 98 L HA -0.312 4.030 4.340 0.003 0.000 0.432 98 L C 0.875 177.745 176.870 -0.001 0.000 1.055 98 L CA 0.936 55.740 54.840 -0.061 0.000 1.095 98 L CB -2.114 39.744 42.059 -0.335 0.000 1.957 98 L HN 0.583 nan 8.230 nan 0.000 0.727 99 A N 0.656 123.517 122.820 0.068 0.000 2.327 99 A HA 0.698 5.020 4.320 0.003 0.000 0.283 99 A C -1.576 176.044 177.584 0.060 0.000 1.127 99 A CA -0.902 51.170 52.037 0.059 0.000 0.810 99 A CB 0.260 19.311 19.000 0.085 0.000 1.066 99 A HN 0.117 nan 8.150 nan 0.000 0.492 100 P HA 0.223 nan 4.420 nan 0.000 0.274 100 P C -2.066 175.258 177.300 0.041 0.000 1.246 100 P CA -1.180 61.942 63.100 0.037 0.000 0.795 100 P CB 0.139 31.853 31.700 0.024 0.000 1.006 101 P HA -0.133 nan 4.420 nan 0.000 0.222 101 P C 0.623 177.940 177.300 0.027 0.000 1.147 101 P CA 1.345 64.463 63.100 0.031 0.000 0.790 101 P CB -0.087 31.626 31.700 0.022 0.000 0.780 102 D N -0.720 119.695 120.400 0.024 0.000 2.325 102 D HA 0.157 4.799 4.640 0.003 0.000 0.225 102 D C 0.593 176.909 176.300 0.026 0.000 1.096 102 D CA -0.412 53.601 54.000 0.022 0.000 0.844 102 D CB -0.518 40.292 40.800 0.016 0.000 0.925 102 D HN 0.023 nan 8.370 nan 0.000 0.513 103 A N 1.980 124.820 122.820 0.033 0.000 2.425 103 A HA 0.414 4.736 4.320 0.003 0.000 0.242 103 A C -1.767 175.841 177.584 0.040 0.000 1.077 103 A CA -0.892 51.169 52.037 0.039 0.000 0.781 103 A CB -0.322 18.708 19.000 0.050 0.000 1.020 103 A HN 0.145 nan 8.150 nan 0.000 0.494 104 P HA 0.133 nan 4.420 nan 0.000 0.269 104 P C -0.259 177.070 177.300 0.047 0.000 1.209 104 P CA -0.013 63.110 63.100 0.039 0.000 0.776 104 P CB -0.001 31.722 31.700 0.038 0.000 0.876 105 T N 4.915 119.494 114.554 0.040 0.000 2.822 105 T HA 0.140 4.492 4.350 0.003 0.000 0.288 105 T C -1.807 172.924 174.700 0.051 0.000 0.991 105 T CA -0.209 61.918 62.100 0.044 0.000 1.176 105 T CB -0.924 67.962 68.868 0.031 0.000 0.951 105 T HN 0.396 nan 8.240 nan 0.000 0.526 106 P HA 0.471 nan 4.420 nan 0.000 0.276 106 P C -0.530 176.810 177.300 0.068 0.000 1.244 106 P CA -0.741 62.413 63.100 0.090 0.000 0.801 106 P CB 0.486 32.266 31.700 0.134 0.000 1.006 107 A N 1.469 124.323 122.820 0.056 0.000 2.406 107 A HA 0.080 4.402 4.320 0.003 0.000 0.243 107 A C 0.155 177.778 177.584 0.065 0.000 1.082 107 A CA -0.246 51.788 52.037 -0.005 0.000 0.786 107 A CB -0.332 18.608 19.000 -0.100 0.000 1.029 107 A HN 0.567 nan 8.150 nan 0.000 0.495 108 Q N 0.877 120.701 119.800 0.039 0.000 2.534 108 Q HA 0.177 4.519 4.340 0.003 0.000 0.223 108 Q C 0.403 176.501 176.000 0.165 0.000 1.239 108 Q CA 0.506 56.368 55.803 0.098 0.000 0.936 108 Q CB -0.030 28.752 28.738 0.073 0.000 1.457 108 Q HN 0.835 nan 8.270 nan 0.000 0.547 109 T N -2.941 111.746 114.554 0.221 0.000 3.145 109 T HA 0.104 4.456 4.350 0.003 0.000 0.281 109 T C -0.150 174.684 174.700 0.223 0.000 1.003 109 T CA -0.320 61.975 62.100 0.326 0.000 0.901 109 T CB 0.153 69.241 68.868 0.366 0.000 1.112 109 T HN 0.375 nan 8.240 nan 0.000 0.535 110 H N 1.002 120.038 119.070 -0.056 0.000 2.621 110 H HA 0.728 5.285 4.556 0.002 0.000 0.360 110 H C -1.106 173.973 175.328 -0.415 0.000 1.163 110 H CA -0.302 55.565 56.048 -0.302 0.000 1.194 110 H CB 2.253 31.860 29.762 -0.258 0.000 1.649 110 H HN 0.129 nan 8.280 nan 0.000 0.532 111 T N 4.226 118.160 114.554 -1.032 0.000 2.881 111 T HA 0.603 4.955 4.350 0.003 0.000 0.290 111 T C -1.142 173.014 174.700 -0.906 0.000 1.000 111 T CA -0.194 61.429 62.100 -0.796 0.000 0.978 111 T CB -0.008 68.530 68.868 -0.550 0.000 0.997 111 T HN 0.565 nan 8.240 nan 0.000 0.443 112 V N 2.977 122.491 119.914 -0.668 0.000 3.155 112 V HA 0.827 4.949 4.120 0.003 0.000 0.313 112 V C -1.306 174.587 176.094 -0.335 0.000 1.162 112 V CA -1.199 60.774 62.300 -0.546 0.000 1.048 112 V CB 1.800 33.228 31.823 -0.659 0.000 1.092 112 V HN 0.842 nan 8.190 nan 0.000 0.447 113 L N 1.439 122.507 121.223 -0.258 0.000 2.365 113 L HA 0.883 5.225 4.340 0.003 0.000 0.273 113 L C 0.042 176.852 176.870 -0.100 0.000 1.000 113 L CA -0.842 53.900 54.840 -0.163 0.000 0.819 113 L CB 1.920 43.888 42.059 -0.153 0.000 1.284 113 L HN 0.963 nan 8.230 nan 0.000 0.418 114 A N 3.348 126.142 122.820 -0.043 0.000 2.260 114 A HA 0.753 5.075 4.320 0.003 0.000 0.314 114 A C -0.625 176.986 177.584 0.046 0.000 1.257 114 A CA -0.441 51.607 52.037 0.020 0.000 0.871 114 A CB 0.951 19.975 19.000 0.041 0.000 1.166 114 A HN 0.412 nan 8.150 nan 0.000 0.522 115 V N 2.892 122.868 119.914 0.104 0.000 2.540 115 V HA 0.701 4.823 4.120 0.003 0.000 0.302 115 V C 0.276 176.520 176.094 0.250 0.000 1.035 115 V CA -0.184 62.215 62.300 0.166 0.000 0.873 115 V CB 1.929 33.832 31.823 0.132 0.000 0.992 115 V HN 1.093 nan 8.190 nan 0.000 0.428 116 T N 1.498 116.188 114.554 0.227 0.000 2.916 116 T HA 0.935 5.287 4.350 0.003 0.000 0.292 116 T C -0.854 173.997 174.700 0.251 0.000 1.064 116 T CA -0.666 61.494 62.100 0.099 0.000 1.011 116 T CB 2.202 71.064 68.868 -0.011 0.000 1.152 116 T HN 0.646 nan 8.240 nan 0.000 0.510 117 F N -2.418 117.604 119.950 0.119 0.000 2.686 117 F HA 0.760 5.289 4.527 0.003 0.000 0.311 117 F C -3.270 172.517 175.800 -0.021 0.000 1.128 117 F CA -3.037 54.959 58.000 -0.006 0.000 0.946 117 F CB -0.126 38.820 39.000 -0.090 0.000 1.336 117 F HN 0.332 nan 8.300 nan 0.000 0.457 118 P HA 0.256 nan 4.420 nan 0.000 0.258 118 P C 0.669 178.028 177.300 0.099 0.000 1.187 118 P CA 1.645 64.782 63.100 0.061 0.000 0.767 118 P CB 0.432 32.155 31.700 0.039 0.000 0.770 119 G N 2.206 111.016 108.800 0.017 0.000 2.175 119 G HA2 -0.259 3.703 3.960 0.003 0.000 0.244 119 G HA3 -0.259 3.703 3.960 0.003 0.000 0.244 119 G C 0.372 175.265 174.900 -0.012 0.000 0.982 119 G CA -0.177 44.941 45.100 0.029 0.000 0.641 119 G HN 0.846 nan 8.290 nan 0.000 0.527 120 C N -0.515 118.658 119.300 -0.212 0.000 2.644 120 C HA 0.784 5.246 4.460 0.003 0.000 0.417 120 C C 1.772 176.677 174.990 -0.142 0.000 1.304 120 C CA 1.034 59.833 59.018 -0.365 0.000 2.035 120 C CB 0.629 27.709 27.740 -1.101 0.000 2.673 120 C HN 1.395 nan 8.230 nan 0.000 0.602 121 Q N 2.641 122.423 119.800 -0.030 0.000 2.311 121 Q HA 0.436 4.778 4.340 0.003 0.000 0.203 121 Q C 1.028 176.990 176.000 -0.063 0.000 0.954 121 Q CA 1.438 57.229 55.803 -0.020 0.000 0.885 121 Q CB -0.347 28.406 28.738 0.024 0.000 0.963 121 Q HN 1.877 nan 8.270 nan 0.000 0.471 122 G N -0.950 107.794 108.800 -0.094 0.000 2.559 122 G HA2 0.536 4.498 3.960 0.003 0.000 0.291 122 G HA3 0.536 4.498 3.960 0.003 0.000 0.291 122 G C -3.186 171.613 174.900 -0.168 0.000 1.424 122 G CA -0.378 44.634 45.100 -0.148 0.000 0.786 122 G HN 0.089 nan 8.290 nan 0.000 0.485 123 P HA 0.387 nan 4.420 nan 0.000 0.274 123 P C -1.563 175.649 177.300 -0.146 0.000 1.231 123 P CA -0.034 63.032 63.100 -0.055 0.000 0.790 123 P CB 0.801 32.482 31.700 -0.032 0.000 0.951 124 Y N 0.259 120.583 120.300 0.040 0.000 2.409 124 Y HA 0.378 4.929 4.550 0.003 0.000 0.343 124 Y C 0.340 176.254 175.900 0.024 0.000 0.973 124 Y CA -1.086 57.050 58.100 0.059 0.000 1.064 124 Y CB 1.915 40.453 38.460 0.131 0.000 1.207 124 Y HN 0.174 nan 8.280 nan 0.000 0.452 125 L N 4.174 125.474 121.223 0.129 0.000 2.319 125 L HA 0.595 4.937 4.340 0.003 0.000 0.280 125 L C -1.102 175.771 176.870 0.004 0.000 1.099 125 L CA -0.152 54.706 54.840 0.030 0.000 0.828 125 L CB 0.426 42.483 42.059 -0.003 0.000 1.150 125 L HN 0.424 nan 8.230 nan 0.000 0.442 126 V N 4.806 124.684 119.914 -0.060 0.000 2.444 126 V HA 0.463 4.585 4.120 0.003 0.000 0.294 126 V C -0.976 175.036 176.094 -0.137 0.000 1.022 126 V CA -0.519 61.722 62.300 -0.098 0.000 0.850 126 V CB 1.542 33.292 31.823 -0.121 0.000 0.992 126 V HN 0.771 nan 8.190 nan 0.000 0.426 127 D N 3.633 123.965 120.400 -0.114 0.000 2.479 127 D HA 0.343 4.985 4.640 0.003 0.000 0.246 127 D C 0.092 176.369 176.300 -0.038 0.000 1.336 127 D CA -0.298 53.654 54.000 -0.081 0.000 0.967 127 D CB 2.111 42.901 40.800 -0.016 0.000 1.275 127 D HN 0.366 nan 8.370 nan 0.000 0.577 128 V N 1.773 121.657 119.914 -0.050 0.000 3.214 128 V HA 0.600 4.722 4.120 0.003 0.000 0.330 128 V C 0.987 177.070 176.094 -0.018 0.000 1.403 128 V CA 0.508 62.784 62.300 -0.040 0.000 1.143 128 V CB 0.782 32.501 31.823 -0.174 0.000 1.098 128 V HN 0.461 nan 8.190 nan 0.000 0.463 129 G N -0.612 108.251 108.800 0.106 0.000 3.441 129 G HA2 0.196 4.158 3.960 0.003 0.000 0.263 129 G HA3 0.196 4.158 3.960 0.003 0.000 0.263 129 G C -0.003 175.100 174.900 0.338 0.000 1.014 129 G CA -0.096 45.148 45.100 0.241 0.000 0.833 129 G HN 0.391 nan 8.290 nan 0.000 0.514 130 F N 3.447 123.420 119.950 0.039 0.000 2.605 130 F HA 0.525 5.054 4.527 0.004 0.000 0.352 130 F C 1.152 176.764 175.800 -0.314 0.000 1.236 130 F CA -1.470 56.441 58.000 -0.149 0.000 1.267 130 F CB -0.078 38.844 39.000 -0.130 0.000 1.632 130 F HN 0.031 nan 8.300 nan 0.000 0.639 131 G N 2.115 110.325 108.800 -0.982 0.000 2.178 131 G HA2 0.335 4.297 3.960 0.003 0.000 0.244 131 G HA3 0.335 4.297 3.960 0.003 0.000 0.244 131 G C 0.956 175.398 174.900 -0.763 0.000 1.213 131 G CA 0.407 44.669 45.100 -1.398 0.000 0.912 131 G HN 1.393 nan 8.290 nan 0.000 0.474 132 G N 2.141 110.756 108.800 -0.307 0.000 2.397 132 G HA2 -0.238 3.724 3.960 0.003 0.000 0.211 132 G HA3 -0.238 3.724 3.960 0.003 0.000 0.211 132 G C 0.835 175.707 174.900 -0.047 0.000 1.077 132 G CA 0.582 45.650 45.100 -0.053 0.000 0.649 132 G HN 0.748 nan 8.290 nan 0.000 0.511 133 M N 1.747 121.250 119.600 -0.162 0.000 2.848 133 M HA 0.369 4.850 4.480 0.003 0.000 0.420 133 M C 0.462 176.901 176.300 0.230 0.000 1.304 133 M CA -0.026 55.253 55.300 -0.035 0.000 0.844 133 M CB 0.386 32.767 32.600 -0.366 0.000 1.451 133 M HN 0.225 nan 8.290 nan 0.000 0.511 134 T N 4.523 119.188 114.554 0.185 0.000 2.888 134 T HA 0.224 4.576 4.350 0.003 0.000 0.301 134 T C -2.289 172.463 174.700 0.087 0.000 1.001 134 T CA -0.656 61.555 62.100 0.185 0.000 1.147 134 T CB 0.720 69.660 68.868 0.120 0.000 0.931 134 T HN 0.135 nan 8.240 nan 0.000 0.541 135 P HA 0.140 nan 4.420 nan 0.000 0.271 135 P C 0.532 177.747 177.300 -0.141 0.000 1.226 135 P CA -0.215 62.658 63.100 -0.379 0.000 0.765 135 P CB 0.509 31.740 31.700 -0.781 0.000 0.835 136 T N -0.177 114.346 114.554 -0.051 0.000 3.272 136 T HA 0.466 4.818 4.350 0.003 0.000 0.250 136 T C 0.537 175.232 174.700 -0.008 0.000 1.082 136 T CA -0.315 61.790 62.100 0.008 0.000 0.968 136 T CB -0.188 68.717 68.868 0.061 0.000 1.015 136 T HN 0.514 nan 8.240 nan 0.000 0.563 137 A N 1.940 124.726 122.820 -0.056 0.000 2.539 137 A HA 0.780 5.102 4.320 0.003 0.000 0.296 137 A C -3.013 174.538 177.584 -0.054 0.000 1.073 137 A CA -2.136 49.880 52.037 -0.036 0.000 0.700 137 A CB 1.354 20.354 19.000 -0.001 0.000 1.296 137 A HN 0.147 nan 8.150 nan 0.000 0.405 138 P HA 0.361 nan 4.420 nan 0.000 0.271 138 P C -0.997 176.396 177.300 0.156 0.000 1.216 138 P CA 0.303 63.423 63.100 0.034 0.000 0.771 138 P CB 0.508 32.193 31.700 -0.025 0.000 0.864 139 L N 3.670 124.993 121.223 0.166 0.000 2.329 139 L HA 0.451 4.793 4.340 0.003 0.000 0.279 139 L C 1.122 178.069 176.870 0.129 0.000 1.014 139 L CA -1.061 53.863 54.840 0.140 0.000 0.814 139 L CB 1.391 43.455 42.059 0.008 0.000 1.257 139 L HN 0.240 nan 8.230 nan 0.000 0.424 140 R N 1.962 122.456 120.500 -0.010 0.000 2.504 140 R HA -0.003 4.339 4.340 0.003 0.000 0.291 140 R C -0.142 176.034 176.300 -0.207 0.000 0.974 140 R CA -0.390 55.486 56.100 -0.373 0.000 1.077 140 R CB 0.266 30.423 30.300 -0.239 0.000 0.926 140 R HN 0.307 nan 8.270 nan 0.000 0.407 141 L N 5.129 126.204 121.223 -0.246 0.000 2.437 141 L HA 0.047 4.389 4.340 0.003 0.000 0.243 141 L C -0.112 176.700 176.870 -0.096 0.000 1.346 141 L CA 0.686 55.473 54.840 -0.089 0.000 1.233 141 L CB -0.812 41.224 42.059 -0.038 0.000 1.436 141 L HN 0.612 nan 8.230 nan 0.000 0.416 142 E N -0.332 119.815 120.200 -0.088 0.000 2.356 142 E HA 0.581 4.933 4.350 0.003 0.000 0.275 142 E C -0.894 175.663 176.600 -0.072 0.000 0.904 142 E CA -0.912 55.438 56.400 -0.084 0.000 0.757 142 E CB 1.095 30.738 29.700 -0.096 0.000 1.232 142 E HN 0.226 nan 8.360 nan 0.000 0.442 143 T N -0.873 113.633 114.554 -0.079 0.000 2.909 143 T HA 0.581 4.933 4.350 0.003 0.000 0.286 143 T C 1.098 175.744 174.700 -0.090 0.000 1.002 143 T CA 0.165 62.211 62.100 -0.090 0.000 1.074 143 T CB 1.235 70.045 68.868 -0.098 0.000 0.984 143 T HN 1.168 nan 8.240 nan 0.000 0.495 144 G N 2.034 110.767 108.800 -0.112 0.000 2.317 144 G HA2 -0.255 3.707 3.960 0.003 0.000 0.227 144 G HA3 -0.255 3.707 3.960 0.003 0.000 0.227 144 G C 0.305 175.140 174.900 -0.108 0.000 1.042 144 G CA -0.002 45.027 45.100 -0.118 0.000 0.623 144 G HN 1.095 nan 8.290 nan 0.000 0.509 145 T N 2.080 116.590 114.554 -0.073 0.000 2.851 145 T HA 0.499 4.851 4.350 0.003 0.000 0.298 145 T C 0.498 175.186 174.700 -0.019 0.000 0.977 145 T CA -0.098 61.980 62.100 -0.037 0.000 1.126 145 T CB 2.409 71.266 68.868 -0.017 0.000 0.916 145 T HN 0.570 nan 8.240 nan 0.000 0.529 146 V N 4.791 124.715 119.914 0.017 0.000 2.455 146 V HA 0.159 4.281 4.120 0.003 0.000 0.273 146 V C 0.394 176.568 176.094 0.134 0.000 1.045 146 V CA -0.179 62.184 62.300 0.104 0.000 0.976 146 V CB 0.495 32.418 31.823 0.167 0.000 0.993 146 V HN 0.826 nan 8.190 nan 0.000 0.475 147 Q N 3.748 123.658 119.800 0.184 0.000 2.413 147 Q HA 0.360 4.701 4.340 0.003 0.000 0.258 147 Q C -0.626 175.501 176.000 0.212 0.000 1.037 147 Q CA -0.629 55.277 55.803 0.171 0.000 0.764 147 Q CB 1.949 30.777 28.738 0.150 0.000 1.217 147 Q HN 0.697 nan 8.270 nan 0.000 0.490 148 Q N 2.137 122.033 119.800 0.161 0.000 2.304 148 Q HA 0.159 4.501 4.340 0.003 0.000 0.260 148 Q C -0.166 175.919 176.000 0.141 0.000 0.965 148 Q CA 0.314 56.204 55.803 0.144 0.000 0.898 148 Q CB 0.902 29.699 28.738 0.098 0.000 1.196 148 Q HN 0.677 nan 8.270 nan 0.000 0.402 149 T N -0.121 114.531 114.554 0.164 0.000 2.864 149 T HA 0.679 5.031 4.350 0.003 0.000 0.276 149 T C 0.911 175.672 174.700 0.101 0.000 1.006 149 T CA -0.260 61.921 62.100 0.135 0.000 0.970 149 T CB 0.532 69.502 68.868 0.171 0.000 1.420 149 T HN 0.536 nan 8.240 nan 0.000 0.601 150 A N -0.481 122.393 122.820 0.090 0.000 2.121 150 A HA 0.287 4.609 4.320 0.003 0.000 0.218 150 A C 1.484 179.114 177.584 0.076 0.000 1.154 150 A CA 0.816 52.898 52.037 0.075 0.000 0.679 150 A CB -0.960 18.082 19.000 0.070 0.000 0.795 150 A HN 0.691 nan 8.150 nan 0.000 0.458 151 L N -2.067 119.214 121.223 0.097 0.000 2.692 151 L HA 0.349 4.691 4.340 0.003 0.000 0.213 151 L C 0.053 176.952 176.870 0.050 0.000 1.546 151 L CA -0.786 54.102 54.840 0.079 0.000 2.855 151 L CB -0.347 41.773 42.059 0.102 0.000 2.652 151 L HN 0.009 nan 8.230 nan 0.000 0.901 152 E N 1.589 121.811 120.200 0.036 0.000 2.373 152 E HA 0.205 4.557 4.350 0.003 0.000 0.263 152 E C -2.412 174.153 176.600 -0.058 0.000 1.073 152 E CA -1.631 54.703 56.400 -0.111 0.000 0.894 152 E CB 0.017 29.534 29.700 -0.305 0.000 1.008 152 E HN 0.088 nan 8.360 nan 0.000 0.420 153 P HA 0.158 nan 4.420 nan 0.000 0.281 153 P C -1.268 176.001 177.300 -0.051 0.000 1.249 153 P CA -0.192 62.914 63.100 0.009 0.000 0.810 153 P CB 0.500 32.197 31.700 -0.004 0.000 1.008 154 Y N 0.285 120.707 120.300 0.203 0.000 2.570 154 Y HA 0.658 5.209 4.550 0.003 0.000 0.345 154 Y C 0.829 176.879 175.900 0.249 0.000 1.014 154 Y CA -0.639 57.608 58.100 0.244 0.000 1.063 154 Y CB 2.481 40.992 38.460 0.085 0.000 1.272 154 Y HN 0.265 nan 8.280 nan 0.000 0.477 155 R N 1.860 122.526 120.500 0.277 0.000 2.566 155 R HA 0.597 4.938 4.340 0.003 0.000 0.271 155 R C -2.306 173.962 176.300 -0.054 0.000 1.071 155 R CA -0.605 55.478 56.100 -0.028 0.000 0.915 155 R CB 1.440 31.455 30.300 -0.475 0.000 1.228 155 R HN 0.762 nan 8.270 nan 0.000 0.449 156 L N 3.309 124.494 121.223 -0.063 0.000 2.322 156 L HA 0.537 4.879 4.340 0.003 0.000 0.279 156 L C -0.530 176.265 176.870 -0.124 0.000 1.036 156 L CA -0.543 54.255 54.840 -0.069 0.000 0.807 156 L CB 1.742 43.788 42.059 -0.022 0.000 1.226 156 L HN 0.563 nan 8.230 nan 0.000 0.433 157 D N 0.690 121.008 120.400 -0.137 0.000 2.645 157 D HA 0.148 4.790 4.640 0.003 0.000 0.228 157 D C -1.365 174.848 176.300 -0.146 0.000 1.148 157 D CA -0.468 53.445 54.000 -0.144 0.000 0.860 157 D CB 2.712 43.419 40.800 -0.156 0.000 1.548 157 D HN 0.408 nan 8.370 nan 0.000 0.460 158 D N 0.671 120.993 120.400 -0.131 0.000 2.336 158 D HA 0.296 4.938 4.640 0.003 0.000 0.249 158 D C -0.418 175.814 176.300 -0.113 0.000 1.213 158 D CA 0.061 53.984 54.000 -0.129 0.000 0.870 158 D CB 0.407 41.143 40.800 -0.107 0.000 1.076 158 D HN 0.407 nan 8.370 nan 0.000 0.483 159 R N 2.432 122.858 120.500 -0.123 0.000 2.352 159 R HA 0.583 4.925 4.340 0.003 0.000 0.304 159 R C 0.934 177.185 176.300 -0.081 0.000 1.104 159 R CA -0.052 55.993 56.100 -0.092 0.000 0.991 159 R CB 0.418 30.668 30.300 -0.085 0.000 1.140 159 R HN 0.759 nan 8.270 nan 0.000 0.540 160 G N 0.383 109.143 108.800 -0.065 0.000 2.543 160 G HA2 -0.269 3.693 3.960 0.003 0.000 0.286 160 G HA3 -0.269 3.693 3.960 0.003 0.000 0.286 160 G C 1.059 175.922 174.900 -0.061 0.000 1.153 160 G CA 1.267 46.335 45.100 -0.053 0.000 0.968 160 G HN 1.547 nan 8.290 nan 0.000 0.544 161 D N 1.129 121.495 120.400 -0.057 0.000 2.328 161 D HA 0.565 5.207 4.640 0.003 0.000 0.221 161 D C 1.338 177.589 176.300 -0.083 0.000 1.072 161 D CA 1.723 55.688 54.000 -0.058 0.000 0.850 161 D CB 0.135 40.912 40.800 -0.039 0.000 0.922 161 D HN 1.492 nan 8.370 nan 0.000 0.516 162 G N -1.097 107.633 108.800 -0.116 0.000 3.085 162 G HA2 0.659 4.621 3.960 0.003 0.000 0.264 162 G HA3 0.659 4.621 3.960 0.003 0.000 0.264 162 G C -0.981 173.753 174.900 -0.277 0.000 1.206 162 G CA -0.458 44.525 45.100 -0.195 0.000 0.809 162 G HN 0.302 nan 8.290 nan 0.000 0.592 163 L N -0.691 120.242 121.223 -0.483 0.000 2.309 163 L HA 0.807 5.149 4.340 0.003 0.000 0.261 163 L C -0.947 175.664 176.870 -0.431 0.000 1.021 163 L CA -1.219 53.309 54.840 -0.520 0.000 0.823 163 L CB 2.259 43.867 42.059 -0.752 0.000 1.366 163 L HN 0.391 nan 8.230 nan 0.000 0.423 164 V N 2.254 122.022 119.914 -0.242 0.000 2.577 164 V HA 0.475 4.597 4.120 0.003 0.000 0.303 164 V C -1.088 174.949 176.094 -0.096 0.000 1.042 164 V CA -0.630 61.601 62.300 -0.115 0.000 0.872 164 V CB 2.052 33.828 31.823 -0.079 0.000 0.998 164 V HN 0.539 nan 8.190 nan 0.000 0.423 165 L N 6.936 128.075 121.223 -0.141 0.000 2.290 165 L HA 0.560 4.902 4.340 0.003 0.000 0.284 165 L C -0.045 176.700 176.870 -0.208 0.000 1.078 165 L CA 0.741 55.449 54.840 -0.220 0.000 0.815 165 L CB 1.165 42.904 42.059 -0.533 0.000 1.162 165 L HN 0.773 nan 8.230 nan 0.000 0.435 166 Q N 3.686 123.453 119.800 -0.055 0.000 2.387 166 Q HA 0.883 5.225 4.340 0.003 0.000 0.273 166 Q C -1.340 174.752 176.000 0.153 0.000 1.089 166 Q CA -1.083 54.745 55.803 0.041 0.000 0.824 166 Q CB 2.306 31.085 28.738 0.068 0.000 1.367 166 Q HN 0.808 nan 8.270 nan 0.000 0.443 167 A N 1.813 124.677 122.820 0.074 0.000 2.486 167 A HA 0.541 4.863 4.320 0.003 0.000 0.300 167 A C -0.916 176.460 177.584 -0.347 0.000 1.048 167 A CA -0.699 51.176 52.037 -0.271 0.000 0.696 167 A CB 1.504 20.049 19.000 -0.760 0.000 1.278 167 A HN 0.679 nan 8.150 nan 0.000 0.405 168 M N 3.031 122.152 119.600 -0.799 0.000 2.455 168 M HA 0.197 4.679 4.480 0.003 0.000 0.331 168 M C -0.821 175.187 176.300 -0.486 0.000 1.481 168 M CA 0.261 55.025 55.300 -0.893 0.000 1.362 168 M CB -0.202 31.693 32.600 -1.174 0.000 1.564 168 M HN 0.420 nan 8.290 nan 0.000 0.458 169 V N 4.500 124.228 119.914 -0.310 0.000 2.398 169 V HA 0.647 4.768 4.120 0.003 0.000 0.286 169 V C 1.031 177.034 176.094 -0.153 0.000 1.026 169 V CA 0.310 62.500 62.300 -0.184 0.000 0.868 169 V CB 0.855 32.652 31.823 -0.044 0.000 0.982 169 V HN 1.062 nan 8.190 nan 0.000 0.443 170 R N 3.292 123.706 120.500 -0.142 0.000 3.951 170 R HA -0.357 3.985 4.340 0.003 0.000 0.335 170 R C 1.224 177.444 176.300 -0.134 0.000 0.258 170 R CA 2.970 59.004 56.100 -0.110 0.000 1.115 170 R CB -2.085 28.172 30.300 -0.072 0.000 0.967 170 R HN 1.472 nan 8.270 nan 0.000 0.574 171 D N 2.275 122.607 120.400 -0.113 0.000 2.469 171 D HA 0.469 5.110 4.640 0.003 0.000 0.213 171 D C 0.556 176.782 176.300 -0.124 0.000 1.135 171 D CA 1.200 55.133 54.000 -0.112 0.000 0.834 171 D CB 0.196 40.957 40.800 -0.066 0.000 1.009 171 D HN 1.202 nan 8.370 nan 0.000 0.507 172 E N -1.854 118.261 120.200 -0.141 0.000 2.383 172 E HA 0.493 4.845 4.350 0.003 0.000 0.275 172 E C -1.464 175.050 176.600 -0.143 0.000 0.918 172 E CA -1.194 55.147 56.400 -0.098 0.000 0.764 172 E CB 1.028 30.729 29.700 0.001 0.000 1.252 172 E HN 0.271 nan 8.360 nan 0.000 0.449 173 W N 2.019 123.300 121.300 -0.032 0.000 2.446 173 W HA 0.160 4.822 4.660 0.003 0.000 0.316 173 W C 0.045 176.550 176.519 -0.023 0.000 1.376 173 W CA -0.148 57.170 57.345 -0.046 0.000 1.300 173 W CB 0.917 30.350 29.460 -0.046 0.000 1.351 173 W HN 0.232 nan 8.180 nan 0.000 0.530 174 Q N 3.008 122.925 119.800 0.194 0.000 2.322 174 Q HA 0.482 4.824 4.340 0.003 0.000 0.265 174 Q C -0.171 175.913 176.000 0.139 0.000 0.985 174 Q CA -0.672 55.235 55.803 0.173 0.000 0.849 174 Q CB 1.883 30.749 28.738 0.213 0.000 1.274 174 Q HN 0.543 nan 8.270 nan 0.000 0.449 175 A N 4.009 126.909 122.820 0.134 0.000 2.451 175 A HA 0.251 4.573 4.320 0.003 0.000 0.266 175 A C 0.795 178.423 177.584 0.074 0.000 1.119 175 A CA -0.053 52.025 52.037 0.068 0.000 0.786 175 A CB 0.076 19.118 19.000 0.069 0.000 1.061 175 A HN 0.875 nan 8.150 nan 0.000 0.503 176 L N 1.748 122.906 121.223 -0.109 0.000 2.185 176 L HA 0.201 4.543 4.340 0.003 0.000 0.198 176 L C 0.329 177.178 176.870 -0.034 0.000 1.079 176 L CA 0.665 55.381 54.840 -0.206 0.000 0.780 176 L CB -0.382 41.306 42.059 -0.617 0.000 0.955 176 L HN 0.890 nan 8.230 nan 0.000 0.462 177 Y N -1.129 119.105 120.300 -0.111 0.000 2.592 177 Y HA 0.505 5.058 4.550 0.005 0.000 0.334 177 Y C -1.100 174.876 175.900 0.127 0.000 1.136 177 Y CA -1.840 56.267 58.100 0.013 0.000 1.042 177 Y CB 0.557 38.987 38.460 -0.049 0.000 1.325 177 Y HN 0.078 nan 8.280 nan 0.000 0.457 178 E N 3.125 123.531 120.200 0.343 0.000 2.191 178 E HA 0.707 5.059 4.350 0.003 0.000 0.274 178 E C -1.474 175.359 176.600 0.389 0.000 0.948 178 E CA -0.809 55.742 56.400 0.250 0.000 0.802 178 E CB 2.434 32.194 29.700 0.099 0.000 1.137 178 E HN 0.676 nan 8.360 nan 0.000 0.397 179 F N -0.792 119.231 119.950 0.121 0.000 2.631 179 F HA 0.568 5.097 4.527 0.003 0.000 0.308 179 F C -0.802 175.023 175.800 0.042 0.000 1.097 179 F CA -1.208 56.849 58.000 0.094 0.000 0.952 179 F CB 1.785 40.861 39.000 0.128 0.000 1.307 179 F HN 0.405 nan 8.300 nan 0.000 0.450 180 S N 0.115 115.887 115.700 0.118 0.000 2.585 180 S HA 0.397 4.869 4.470 0.003 0.000 0.277 180 S C 0.807 175.487 174.600 0.132 0.000 1.241 180 S CA 0.140 58.354 58.200 0.023 0.000 1.041 180 S CB 1.069 64.291 63.200 0.037 0.000 0.987 180 S HN 1.011 nan 8.310 nan 0.000 0.512 181 T N 2.612 117.193 114.554 0.046 0.000 3.169 181 T HA 0.291 4.642 4.350 0.003 0.000 0.250 181 T C 0.500 175.239 174.700 0.066 0.000 1.111 181 T CA -0.097 62.063 62.100 0.101 0.000 1.010 181 T CB -0.629 68.266 68.868 0.044 0.000 0.984 181 T HN 0.460 nan 8.240 nan 0.000 0.537 182 L N 2.492 123.744 121.223 0.049 0.000 2.380 182 L HA 0.270 4.612 4.340 0.003 0.000 0.273 182 L C 0.563 177.456 176.870 0.037 0.000 1.138 182 L CA -0.537 54.323 54.840 0.033 0.000 0.832 182 L CB 0.422 42.494 42.059 0.022 0.000 1.124 182 L HN 0.078 nan 8.230 nan 0.000 0.454 183 T N 3.834 118.403 114.554 0.025 0.000 2.902 183 T HA 0.151 4.503 4.350 0.003 0.000 0.301 183 T C 0.191 174.902 174.700 0.019 0.000 1.012 183 T CA -0.333 61.778 62.100 0.019 0.000 1.151 183 T CB 0.032 68.908 68.868 0.013 0.000 0.946 183 T HN 0.307 nan 8.240 nan 0.000 0.542 184 R N 4.095 124.605 120.500 0.018 0.000 2.393 184 R HA 0.393 4.735 4.340 0.003 0.000 0.310 184 R C -2.390 173.923 176.300 0.022 0.000 0.968 184 R CA -2.662 53.452 56.100 0.023 0.000 0.867 184 R CB 0.705 31.025 30.300 0.032 0.000 1.124 184 R HN 0.456 nan 8.270 nan 0.000 0.450 185 P HA 0.043 nan 4.420 nan 0.000 0.269 185 P C 0.320 177.641 177.300 0.035 0.000 1.215 185 P CA -0.232 62.883 63.100 0.026 0.000 0.780 185 P CB 0.920 32.633 31.700 0.022 0.000 0.898 186 Q N 1.318 121.141 119.800 0.039 0.000 2.152 186 Q HA -0.145 4.197 4.340 0.003 0.000 0.206 186 Q C 1.865 177.895 176.000 0.049 0.000 0.985 186 Q CA 1.554 57.388 55.803 0.053 0.000 0.863 186 Q CB -1.145 27.632 28.738 0.065 0.000 0.904 186 Q HN 0.326 nan 8.270 nan 0.000 0.422 187 V N 0.374 120.308 119.914 0.034 0.000 2.407 187 V HA -0.260 3.862 4.120 0.003 0.000 0.248 187 V C 1.067 177.176 176.094 0.025 0.000 1.055 187 V CA 2.355 64.668 62.300 0.021 0.000 1.049 187 V CB -0.360 31.468 31.823 0.008 0.000 0.662 187 V HN 0.403 nan 8.190 nan 0.000 0.455 188 D N -0.042 120.379 120.400 0.036 0.000 2.144 188 D HA -0.120 4.522 4.640 0.003 0.000 0.199 188 D C 2.036 178.380 176.300 0.072 0.000 0.984 188 D CA 1.509 55.537 54.000 0.047 0.000 0.834 188 D CB -0.259 40.570 40.800 0.048 0.000 0.955 188 D HN 0.467 nan 8.370 nan 0.000 0.465 189 L N 0.047 121.326 121.223 0.093 0.000 2.109 189 L HA -0.035 4.307 4.340 0.003 0.000 0.207 189 L C 2.556 179.395 176.870 -0.051 0.000 1.086 189 L CA 0.721 55.656 54.840 0.158 0.000 0.760 189 L CB -0.297 41.897 42.059 0.226 0.000 0.910 189 L HN -0.061 nan 8.230 nan 0.000 0.437 190 R N 0.209 120.700 120.500 -0.016 0.000 2.081 190 R HA -0.133 4.209 4.340 0.003 0.000 0.235 190 R C 2.232 178.534 176.300 0.004 0.000 1.131 190 R CA 1.338 57.420 56.100 -0.031 0.000 0.960 190 R CB -0.149 30.153 30.300 0.003 0.000 0.856 190 R HN 0.132 nan 8.270 nan 0.000 0.436 191 V N 0.158 120.089 119.914 0.029 0.000 2.343 191 V HA -0.162 3.960 4.120 0.003 0.000 0.247 191 V C 2.342 178.523 176.094 0.145 0.000 1.051 191 V CA 2.081 64.437 62.300 0.093 0.000 1.036 191 V CB -0.764 31.093 31.823 0.057 0.000 0.654 191 V HN 0.666 nan 8.190 nan 0.000 0.451 192 G N -1.397 107.438 108.800 0.059 0.000 2.402 192 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 192 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 192 G C 1.926 176.809 174.900 -0.029 0.000 1.162 192 G CA 1.140 46.302 45.100 0.103 0.000 0.777 192 G HN 0.477 nan 8.290 nan 0.000 0.539 193 S N -0.877 114.493 115.700 -0.549 0.000 2.383 193 S HA -0.109 4.362 4.470 0.003 0.000 0.227 193 S C 1.875 176.501 174.600 0.044 0.000 1.026 193 S CA 1.338 59.206 58.200 -0.555 0.000 0.981 193 S CB -0.437 62.317 63.200 -0.743 0.000 0.818 193 S HN 0.587 nan 8.310 nan 0.000 0.472 194 W N 0.884 122.160 121.300 -0.040 0.000 2.335 194 W HA -0.225 4.426 4.660 -0.014 0.000 0.311 194 W C 1.846 178.448 176.519 0.139 0.000 1.213 194 W CA 1.380 58.758 57.345 0.056 0.000 1.274 194 W CB -0.790 28.702 29.460 0.053 0.000 1.148 194 W HN 0.436 nan 8.180 nan 0.000 0.498 195 F N 0.967 120.989 119.950 0.120 0.000 2.069 195 F HA -0.242 4.292 4.527 0.011 0.000 0.298 195 F C 2.300 178.125 175.800 0.043 0.000 1.113 195 F CA 2.434 60.473 58.000 0.066 0.000 1.214 195 F CB -1.073 37.990 39.000 0.104 0.000 0.978 195 F HN -0.275 nan 8.300 nan 0.000 0.474 196 V N -0.170 119.855 119.914 0.184 0.000 3.041 196 V HA -0.131 3.991 4.120 0.003 0.000 0.260 196 V C 2.015 178.225 176.094 0.194 0.000 1.105 196 V CA 1.767 64.182 62.300 0.191 0.000 1.125 196 V CB -0.520 31.514 31.823 0.351 0.000 0.730 196 V HN 0.595 nan 8.190 nan 0.000 0.479 197 S N -1.795 113.954 115.700 0.081 0.000 2.524 197 S HA 0.002 4.474 4.470 0.003 0.000 0.215 197 S C 1.470 175.943 174.600 -0.212 0.000 0.986 197 S CA 0.606 58.820 58.200 0.023 0.000 0.911 197 S CB 0.458 63.680 63.200 0.037 0.000 0.805 197 S HN 0.693 nan 8.310 nan 0.000 0.501 198 T N -2.852 111.471 114.554 -0.385 0.000 2.980 198 T HA 0.245 4.597 4.350 0.003 0.000 0.252 198 T C 0.408 174.884 174.700 -0.373 0.000 0.962 198 T CA -0.278 61.513 62.100 -0.516 0.000 0.932 198 T CB -0.567 67.662 68.868 -1.065 0.000 1.188 198 T HN 0.437 nan 8.240 nan 0.000 0.500 199 H N 4.007 122.791 119.070 -0.476 0.000 2.929 199 H HA 0.174 4.740 4.556 0.015 0.000 0.317 199 H C -1.522 173.622 175.328 -0.306 0.000 1.031 199 H CA -1.254 54.519 56.048 -0.457 0.000 1.466 199 H CB 1.710 30.943 29.762 -0.882 0.000 1.482 199 H HN 0.062 nan 8.280 nan 0.000 0.561 200 P HA -0.149 nan 4.420 nan 0.000 0.221 200 P C 1.228 178.469 177.300 -0.099 0.000 1.145 200 P CA 1.527 64.485 63.100 -0.237 0.000 0.795 200 P CB 0.054 31.592 31.700 -0.269 0.000 0.775 201 T N -4.932 109.650 114.554 0.047 0.000 3.067 201 T HA 0.069 4.421 4.350 0.003 0.000 0.257 201 T C 1.089 175.710 174.700 -0.130 0.000 1.105 201 T CA -0.078 62.041 62.100 0.031 0.000 1.104 201 T CB -0.722 68.218 68.868 0.120 0.000 0.925 201 T HN 0.004 nan 8.240 nan 0.000 0.498 202 S N 0.945 116.558 115.700 -0.144 0.000 2.552 202 S HA -0.009 4.463 4.470 0.003 0.000 0.289 202 S C 1.168 175.643 174.600 -0.209 0.000 1.304 202 S CA -0.493 57.571 58.200 -0.227 0.000 1.063 202 S CB 0.067 63.205 63.200 -0.104 0.000 0.848 202 S HN 0.470 nan 8.310 nan 0.000 0.499 203 H N 4.638 123.605 119.070 -0.171 0.000 2.491 203 H HA -0.040 4.519 4.556 0.005 0.000 0.290 203 H C 1.136 176.293 175.328 -0.285 0.000 1.050 203 H CA 1.290 57.167 56.048 -0.285 0.000 1.309 203 H CB -0.218 29.280 29.762 -0.440 0.000 1.392 203 H HN 0.758 nan 8.280 nan 0.000 0.554 204 F N -0.445 119.606 119.950 0.168 0.000 2.743 204 F HA 0.000 4.526 4.527 -0.002 0.000 0.297 204 F C 2.136 177.976 175.800 0.066 0.000 1.131 204 F CA -0.047 58.046 58.000 0.155 0.000 1.426 204 F CB 0.318 39.467 39.000 0.247 0.000 1.116 204 F HN -0.084 nan 8.300 nan 0.000 0.583 205 V N -0.826 119.173 119.914 0.142 0.000 2.672 205 V HA -0.133 3.989 4.120 0.003 0.000 0.242 205 V C 2.341 178.451 176.094 0.027 0.000 1.059 205 V CA 1.926 64.254 62.300 0.048 0.000 1.081 205 V CB -0.545 31.263 31.823 -0.024 0.000 0.752 205 V HN 0.417 nan 8.190 nan 0.000 0.472 206 T N -2.111 112.456 114.554 0.022 0.000 3.043 206 T HA 0.308 4.660 4.350 0.003 0.000 0.263 206 T C 0.823 175.539 174.700 0.028 0.000 1.094 206 T CA 0.848 62.959 62.100 0.017 0.000 1.127 206 T CB 0.193 69.071 68.868 0.017 0.000 0.905 206 T HN 0.524 nan 8.240 nan 0.000 0.490 207 G N 0.509 109.334 108.800 0.042 0.000 2.766 207 G HA2 0.612 4.573 3.960 0.003 0.000 0.288 207 G HA3 0.612 4.573 3.960 0.003 0.000 0.288 207 G C -2.056 172.886 174.900 0.070 0.000 1.408 207 G CA -1.003 44.119 45.100 0.037 0.000 0.852 207 G HN 0.355 nan 8.290 nan 0.000 0.487 208 L N 0.148 121.406 121.223 0.057 0.000 2.322 208 L HA 0.898 5.240 4.340 0.003 0.000 0.281 208 L C -0.358 176.569 176.870 0.097 0.000 1.014 208 L CA -0.720 54.167 54.840 0.078 0.000 0.815 208 L CB 1.568 43.656 42.059 0.047 0.000 1.247 208 L HN 0.598 nan 8.230 nan 0.000 0.421 209 M N 4.902 124.610 119.600 0.179 0.000 2.326 209 M HA 0.824 5.305 4.480 0.003 0.000 0.292 209 M C -1.660 174.791 176.300 0.252 0.000 1.081 209 M CA -0.367 55.078 55.300 0.241 0.000 0.919 209 M CB 1.920 34.771 32.600 0.418 0.000 1.634 209 M HN 0.826 nan 8.290 nan 0.000 0.451 210 A N 3.332 126.212 122.820 0.099 0.000 2.449 210 A HA 1.018 5.340 4.320 0.003 0.000 0.302 210 A C -1.707 175.928 177.584 0.085 0.000 1.048 210 A CA -0.435 51.577 52.037 -0.041 0.000 0.708 210 A CB 1.786 20.379 19.000 -0.679 0.000 1.274 210 A HN 1.085 nan 8.150 nan 0.000 0.410 211 A N 0.665 123.698 122.820 0.356 0.000 2.547 211 A HA 0.908 5.230 4.320 0.003 0.000 0.297 211 A C -0.516 177.408 177.584 0.566 0.000 1.056 211 A CA 0.073 52.415 52.037 0.508 0.000 0.688 211 A CB 1.635 20.775 19.000 0.234 0.000 1.282 211 A HN 1.723 nan 8.150 nan 0.000 0.400 212 T N -0.067 114.810 114.554 0.539 0.000 2.787 212 T HA 0.650 5.002 4.350 0.003 0.000 0.297 212 T C -1.776 173.087 174.700 0.273 0.000 1.221 212 T CA -0.247 62.049 62.100 0.327 0.000 1.006 212 T CB 1.549 70.544 68.868 0.211 0.000 1.328 212 T HN 1.104 nan 8.240 nan 0.000 0.509 213 V N 1.763 121.793 119.914 0.193 0.000 2.531 213 V HA 0.895 5.017 4.120 0.003 0.000 0.301 213 V C -0.326 175.851 176.094 0.138 0.000 1.034 213 V CA -0.582 61.838 62.300 0.200 0.000 0.865 213 V CB 1.170 33.090 31.823 0.162 0.000 0.995 213 V HN 1.176 nan 8.190 nan 0.000 0.424 214 A N 2.383 125.319 122.820 0.193 0.000 2.771 214 A HA 0.696 5.018 4.320 0.003 0.000 0.301 214 A C -0.094 177.611 177.584 0.202 0.000 1.194 214 A CA 0.455 52.547 52.037 0.090 0.000 0.837 214 A CB 0.918 19.841 19.000 -0.129 0.000 1.438 214 A HN 0.914 nan 8.150 nan 0.000 0.436 215 D N 0.552 121.050 120.400 0.163 0.000 2.415 215 D HA 0.213 4.855 4.640 0.003 0.000 0.269 215 D C 0.401 176.770 176.300 0.116 0.000 1.099 215 D CA 0.838 54.906 54.000 0.115 0.000 0.865 215 D CB 0.150 40.992 40.800 0.070 0.000 1.359 215 D HN 0.391 nan 8.370 nan 0.000 0.506 216 D N 0.156 120.626 120.400 0.116 0.000 2.358 216 D HA 0.535 5.177 4.640 0.003 0.000 0.224 216 D C 0.221 176.576 176.300 0.092 0.000 1.123 216 D CA 0.569 54.623 54.000 0.091 0.000 0.833 216 D CB 1.167 42.007 40.800 0.066 0.000 0.946 216 D HN 0.608 nan 8.370 nan 0.000 0.505 217 A N 0.143 123.047 122.820 0.141 0.000 2.539 217 A HA 0.710 5.032 4.320 0.003 0.000 0.296 217 A C -0.666 177.024 177.584 0.178 0.000 1.073 217 A CA -0.861 51.233 52.037 0.096 0.000 0.700 217 A CB 1.639 20.631 19.000 -0.013 0.000 1.296 217 A HN -0.016 nan 8.150 nan 0.000 0.405 218 R N 1.187 121.753 120.500 0.109 0.000 2.338 218 R HA 0.262 4.603 4.340 0.003 0.000 0.317 218 R C -1.397 174.980 176.300 0.128 0.000 0.968 218 R CA -0.263 55.960 56.100 0.204 0.000 0.849 218 R CB 1.309 31.746 30.300 0.228 0.000 1.128 218 R HN 0.743 nan 8.270 nan 0.000 0.448 219 W N 3.948 125.303 121.300 0.092 0.000 2.283 219 W HA 0.277 4.939 4.660 0.002 0.000 0.317 219 W C -0.489 176.211 176.519 0.300 0.000 1.042 219 W CA -0.481 56.908 57.345 0.072 0.000 1.348 219 W CB 0.970 30.314 29.460 -0.193 0.000 1.216 219 W HN 0.529 nan 8.180 nan 0.000 0.404 220 N N 3.590 122.519 118.700 0.381 0.000 2.372 220 N HA 0.434 5.176 4.740 0.003 0.000 0.291 220 N C -1.414 174.287 175.510 0.319 0.000 1.024 220 N CA -0.787 52.484 53.050 0.370 0.000 0.873 220 N CB 2.319 40.992 38.487 0.309 0.000 1.206 220 N HN 0.157 nan 8.380 nan 0.000 0.486 221 L N 2.855 124.231 121.223 0.254 0.000 2.343 221 L HA 0.535 4.877 4.340 0.003 0.000 0.278 221 L C -1.463 175.444 176.870 0.062 0.000 0.996 221 L CA -0.382 54.539 54.840 0.135 0.000 0.831 221 L CB 1.358 43.426 42.059 0.015 0.000 1.232 221 L HN 0.525 nan 8.230 nan 0.000 0.413 222 M N 5.244 124.867 119.600 0.039 0.000 2.027 222 M HA 0.635 5.117 4.480 0.003 0.000 0.329 222 M C 0.707 176.991 176.300 -0.026 0.000 0.971 222 M CA 0.296 55.596 55.300 0.000 0.000 0.933 222 M CB 0.829 33.409 32.600 -0.033 0.000 1.392 222 M HN 0.809 nan 8.290 nan 0.000 0.394 223 G N 3.235 112.024 108.800 -0.017 0.000 2.574 223 G HA2 -0.348 3.614 3.960 0.003 0.000 0.301 223 G HA3 -0.348 3.614 3.960 0.003 0.000 0.301 223 G C 0.734 175.614 174.900 -0.033 0.000 1.166 223 G CA 0.561 45.638 45.100 -0.039 0.000 0.971 223 G HN 0.788 nan 8.290 nan 0.000 0.542 224 R N 1.069 121.496 120.500 -0.123 0.000 2.334 224 R HA 0.253 4.595 4.340 0.003 0.000 0.216 224 R C 0.116 176.391 176.300 -0.042 0.000 0.905 224 R CA 0.305 56.348 56.100 -0.095 0.000 1.064 224 R CB -0.057 30.020 30.300 -0.372 0.000 1.046 224 R HN 0.370 nan 8.270 nan 0.000 0.508 225 N N 2.023 120.698 118.700 -0.042 0.000 2.500 225 N HA 0.114 4.856 4.740 0.003 0.000 0.236 225 N C -1.341 174.186 175.510 0.028 0.000 1.022 225 N CA -0.408 52.630 53.050 -0.020 0.000 0.935 225 N CB 1.863 40.322 38.487 -0.047 0.000 1.147 225 N HN 0.081 nan 8.380 nan 0.000 0.512 226 L N 2.411 123.666 121.223 0.053 0.000 2.275 226 L HA 0.610 4.952 4.340 0.003 0.000 0.288 226 L C -0.488 176.377 176.870 -0.008 0.000 1.046 226 L CA -0.539 54.359 54.840 0.096 0.000 0.805 226 L CB 0.994 43.155 42.059 0.169 0.000 1.193 226 L HN 0.509 nan 8.230 nan 0.000 0.426 227 A N 5.886 128.669 122.820 -0.062 0.000 2.343 227 A HA 0.776 5.098 4.320 0.003 0.000 0.308 227 A C -1.085 176.190 177.584 -0.516 0.000 1.092 227 A CA -0.430 51.430 52.037 -0.295 0.000 0.751 227 A CB 0.742 19.557 19.000 -0.310 0.000 1.203 227 A HN 0.599 nan 8.150 nan 0.000 0.452 228 I N 4.011 124.190 120.570 -0.651 0.000 2.359 228 I HA 0.255 4.427 4.170 0.003 0.000 0.284 228 I C -0.388 175.338 176.117 -0.652 0.000 1.018 228 I CA -0.075 60.724 61.300 -0.835 0.000 1.173 228 I CB 0.826 38.230 38.000 -0.993 0.000 1.326 228 I HN 0.521 nan 8.210 nan 0.000 0.462 229 H N 6.800 125.704 119.070 -0.278 0.000 2.652 229 H HA 0.518 5.075 4.556 0.003 0.000 0.298 229 H C -0.034 175.202 175.328 -0.153 0.000 1.076 229 H CA -0.310 55.642 56.048 -0.159 0.000 1.360 229 H CB 0.933 30.650 29.762 -0.075 0.000 1.421 229 H HN 0.448 nan 8.280 nan 0.000 0.464 230 R N 0.792 121.273 120.500 -0.033 0.000 2.875 230 R HA 0.436 4.777 4.340 0.003 0.000 0.251 230 R C 1.569 177.864 176.300 -0.008 0.000 1.123 230 R CA -0.609 55.470 56.100 -0.035 0.000 1.064 230 R CB 0.869 31.128 30.300 -0.067 0.000 1.205 230 R HN 0.631 nan 8.270 nan 0.000 0.503 231 R N 0.632 121.128 120.500 -0.007 0.000 2.096 231 R HA -0.073 4.269 4.340 0.003 0.000 0.235 231 R C 1.949 178.238 176.300 -0.018 0.000 1.127 231 R CA 2.127 58.220 56.100 -0.011 0.000 0.968 231 R CB -1.765 28.533 30.300 -0.004 0.000 0.861 231 R HN 0.839 nan 8.270 nan 0.000 0.440 232 G N -0.919 107.871 108.800 -0.018 0.000 2.394 232 G HA2 0.350 4.312 3.960 0.003 0.000 0.214 232 G HA3 0.350 4.312 3.960 0.003 0.000 0.214 232 G C 0.953 175.839 174.900 -0.022 0.000 1.176 232 G CA 1.285 46.373 45.100 -0.020 0.000 0.786 232 G HN 1.102 nan 8.290 nan 0.000 0.533 233 G N -2.239 106.547 108.800 -0.025 0.000 2.500 233 G HA2 0.480 4.442 3.960 0.003 0.000 0.299 233 G HA3 0.480 4.442 3.960 0.003 0.000 0.299 233 G C -1.652 173.235 174.900 -0.022 0.000 1.242 233 G CA 0.083 45.170 45.100 -0.021 0.000 0.859 233 G HN 0.244 nan 8.290 nan 0.000 0.481 234 T N 0.893 115.429 114.554 -0.031 0.000 2.921 234 T HA 0.580 4.932 4.350 0.003 0.000 0.297 234 T C -0.999 173.633 174.700 -0.113 0.000 1.013 234 T CA -0.528 61.530 62.100 -0.071 0.000 0.990 234 T CB 1.706 70.594 68.868 0.034 0.000 1.023 234 T HN 0.754 nan 8.240 nan 0.000 0.447 235 E N -0.074 120.015 120.200 -0.185 0.000 2.199 235 E HA 0.746 5.098 4.350 0.003 0.000 0.269 235 E C -0.669 175.826 176.600 -0.174 0.000 0.899 235 E CA -1.182 55.128 56.400 -0.151 0.000 0.772 235 E CB 1.067 30.688 29.700 -0.132 0.000 1.155 235 E HN 0.510 nan 8.360 nan 0.000 0.408 236 K N 3.563 123.896 120.400 -0.111 0.000 2.244 236 K HA 0.546 4.868 4.320 0.003 0.000 0.260 236 K C -0.857 175.712 176.600 -0.052 0.000 0.951 236 K CA -0.639 55.593 56.287 -0.092 0.000 0.826 236 K CB 0.957 33.416 32.500 -0.069 0.000 1.108 236 K HN 0.600 nan 8.250 nan 0.000 0.433 237 I N 2.651 123.202 120.570 -0.031 0.000 2.389 237 I HA 0.336 4.508 4.170 0.003 0.000 0.288 237 I C -0.253 175.875 176.117 0.018 0.000 0.999 237 I CA -0.884 60.419 61.300 0.005 0.000 1.129 237 I CB 1.910 39.929 38.000 0.032 0.000 1.288 237 I HN 0.526 nan 8.210 nan 0.000 0.444 238 L N 7.194 128.427 121.223 0.017 0.000 2.268 238 L HA 0.409 4.751 4.340 0.003 0.000 0.289 238 L C -0.310 176.595 176.870 0.058 0.000 1.064 238 L CA -0.578 54.273 54.840 0.019 0.000 0.824 238 L CB 0.647 42.709 42.059 0.005 0.000 1.202 238 L HN 0.499 nan 8.230 nan 0.000 0.433 239 L N 4.614 125.887 121.223 0.084 0.000 2.416 239 L HA 0.048 4.390 4.340 0.003 0.000 0.272 239 L C 1.707 178.710 176.870 0.221 0.000 1.161 239 L CA -0.236 54.691 54.840 0.145 0.000 0.845 239 L CB 0.850 43.013 42.059 0.173 0.000 1.119 239 L HN 0.657 nan 8.230 nan 0.000 0.464 240 E N 2.007 122.317 120.200 0.183 0.000 2.047 240 E HA -0.119 4.233 4.350 0.003 0.000 0.191 240 E C -0.243 176.478 176.600 0.201 0.000 0.987 240 E CA 1.020 57.524 56.400 0.174 0.000 0.799 240 E CB -0.099 29.652 29.700 0.086 0.000 0.752 240 E HN 0.826 nan 8.360 nan 0.000 0.449 241 D N -1.895 118.555 120.400 0.084 0.000 2.664 241 D HA 0.471 5.113 4.640 0.003 0.000 0.292 241 D C 0.411 176.540 176.300 -0.285 0.000 1.214 241 D CA -0.129 53.667 54.000 -0.340 0.000 0.932 241 D CB 0.678 41.312 40.800 -0.275 0.000 1.420 241 D HN -0.005 nan 8.370 nan 0.000 0.471 242 A N 0.041 122.534 122.820 -0.545 0.000 1.933 242 A HA 0.129 4.450 4.320 0.003 0.000 0.218 242 A C 2.122 179.673 177.584 -0.054 0.000 1.175 242 A CA 2.458 54.383 52.037 -0.186 0.000 0.628 242 A CB -1.356 17.520 19.000 -0.206 0.000 0.814 242 A HN 0.740 nan 8.150 nan 0.000 0.444 243 A N -0.170 122.601 122.820 -0.082 0.000 1.933 243 A HA 0.150 4.472 4.320 0.003 0.000 0.218 243 A C 2.465 180.054 177.584 0.008 0.000 1.175 243 A CA 2.047 54.065 52.037 -0.031 0.000 0.628 243 A CB -0.901 18.074 19.000 -0.042 0.000 0.814 243 A HN 1.053 nan 8.150 nan 0.000 0.444 244 A N -0.690 122.143 122.820 0.022 0.000 1.968 244 A HA 0.089 4.411 4.320 0.003 0.000 0.217 244 A C 2.180 179.822 177.584 0.097 0.000 1.169 244 A CA 1.523 53.597 52.037 0.061 0.000 0.638 244 A CB -0.733 18.312 19.000 0.074 0.000 0.812 244 A HN 0.351 nan 8.150 nan 0.000 0.446 245 V N -0.331 119.653 119.914 0.116 0.000 2.343 245 V HA -0.224 3.898 4.120 0.003 0.000 0.247 245 V C 2.563 178.717 176.094 0.101 0.000 1.051 245 V CA 2.006 64.387 62.300 0.136 0.000 1.036 245 V CB -0.745 31.184 31.823 0.177 0.000 0.654 245 V HN 0.373 nan 8.190 nan 0.000 0.451 246 V N 0.153 120.110 119.914 0.071 0.000 2.343 246 V HA -0.247 3.875 4.120 0.003 0.000 0.247 246 V C 2.304 178.436 176.094 0.063 0.000 1.051 246 V CA 2.113 64.444 62.300 0.053 0.000 1.036 246 V CB -0.734 31.106 31.823 0.030 0.000 0.654 246 V HN 0.545 nan 8.190 nan 0.000 0.451 247 D N 0.114 120.551 120.400 0.062 0.000 2.123 247 D HA -0.155 4.487 4.640 0.003 0.000 0.196 247 D C 2.287 178.642 176.300 0.092 0.000 0.992 247 D CA 2.010 56.047 54.000 0.062 0.000 0.833 247 D CB -0.466 40.364 40.800 0.051 0.000 0.954 247 D HN 0.410 nan 8.370 nan 0.000 0.455 248 T N 1.157 115.791 114.554 0.133 0.000 2.746 248 T HA -0.077 4.275 4.350 0.003 0.000 0.267 248 T C 2.257 177.150 174.700 0.323 0.000 1.039 248 T CA 0.541 62.769 62.100 0.215 0.000 1.142 248 T CB -0.293 68.738 68.868 0.271 0.000 0.866 248 T HN 0.122 nan 8.240 nan 0.000 0.444 249 L N 0.561 121.923 121.223 0.231 0.000 2.083 249 L HA -0.022 4.320 4.340 0.003 0.000 0.209 249 L C 2.930 179.907 176.870 0.177 0.000 1.083 249 L CA 1.386 56.340 54.840 0.191 0.000 0.752 249 L CB -0.789 41.300 42.059 0.051 0.000 0.899 249 L HN 0.363 nan 8.230 nan 0.000 0.433 250 G N -0.931 107.937 108.800 0.113 0.000 2.395 250 G HA2 -0.240 3.721 3.960 0.003 0.000 0.214 250 G HA3 -0.240 3.721 3.960 0.003 0.000 0.214 250 G C 1.174 176.106 174.900 0.053 0.000 1.177 250 G CA 0.806 45.947 45.100 0.069 0.000 0.794 250 G HN 0.303 nan 8.290 nan 0.000 0.532 251 D N 0.377 120.805 120.400 0.046 0.000 2.165 251 D HA 0.037 4.679 4.640 0.003 0.000 0.213 251 D C 2.917 179.178 176.300 -0.064 0.000 0.983 251 D CA 1.940 55.936 54.000 -0.006 0.000 0.881 251 D CB -0.444 40.351 40.800 -0.008 0.000 1.028 251 D HN 0.147 nan 8.370 nan 0.000 0.457 252 R N -0.218 120.229 120.500 -0.089 0.000 2.096 252 R HA -0.047 4.295 4.340 0.003 0.000 0.235 252 R C 2.422 178.439 176.300 -0.472 0.000 1.127 252 R CA 1.866 57.757 56.100 -0.349 0.000 0.968 252 R CB -1.767 28.289 30.300 -0.407 0.000 0.861 252 R HN 0.382 nan 8.270 nan 0.000 0.440 253 F N -0.686 119.215 119.950 -0.082 0.000 2.749 253 F HA 0.364 4.895 4.527 0.006 0.000 0.300 253 F C 1.912 177.696 175.800 -0.028 0.000 1.103 253 F CA 0.462 58.441 58.000 -0.035 0.000 1.342 253 F CB 0.599 39.622 39.000 0.037 0.000 1.098 253 F HN 0.433 nan 8.300 nan 0.000 0.586 254 G N 1.783 110.635 108.800 0.087 0.000 2.198 254 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 254 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 254 G C 0.086 175.018 174.900 0.053 0.000 1.025 254 G CA -0.043 45.078 45.100 0.036 0.000 0.769 254 G HN 0.331 nan 8.290 nan 0.000 0.507 255 I N 0.196 120.815 120.570 0.081 0.000 2.365 255 I HA 0.175 4.347 4.170 0.003 0.000 0.291 255 I C 0.665 176.797 176.117 0.026 0.000 1.004 255 I CA -0.937 60.394 61.300 0.051 0.000 1.311 255 I CB 1.211 39.243 38.000 0.054 0.000 1.401 255 I HN 0.086 nan 8.210 nan 0.000 0.491 256 N N 6.015 124.720 118.700 0.008 0.000 2.498 256 N HA 0.006 4.748 4.740 0.003 0.000 0.277 256 N C 0.943 176.451 175.510 -0.003 0.000 1.208 256 N CA -0.161 52.889 53.050 0.000 0.000 1.029 256 N CB 0.602 39.084 38.487 -0.007 0.000 1.403 256 N HN 0.522 nan 8.380 nan 0.000 0.500 257 V N 1.332 121.248 119.914 0.004 0.000 2.759 257 V HA -0.052 4.070 4.120 0.003 0.000 0.256 257 V C 1.971 178.062 176.094 -0.005 0.000 1.080 257 V CA 1.572 63.872 62.300 0.001 0.000 1.101 257 V CB -1.168 30.661 31.823 0.010 0.000 0.698 257 V HN 0.483 nan 8.190 nan 0.000 0.477 258 A N 0.889 123.706 122.820 -0.004 0.000 2.015 258 A HA -0.231 4.091 4.320 0.003 0.000 0.219 258 A C 1.933 179.511 177.584 -0.010 0.000 1.163 258 A CA 1.841 53.874 52.037 -0.007 0.000 0.646 258 A CB -0.833 18.164 19.000 -0.006 0.000 0.806 258 A HN 0.656 nan 8.150 nan 0.000 0.448 259 D N -0.523 119.870 120.400 -0.013 0.000 2.178 259 D HA -0.116 4.526 4.640 0.003 0.000 0.201 259 D C 1.646 177.934 176.300 -0.020 0.000 0.980 259 D CA 1.378 55.367 54.000 -0.017 0.000 0.842 259 D CB -0.010 40.778 40.800 -0.021 0.000 0.948 259 D HN 0.163 nan 8.370 nan 0.000 0.472 260 V N -0.641 119.261 119.914 -0.021 0.000 2.407 260 V HA 0.161 4.283 4.120 0.003 0.000 0.248 260 V C 1.550 177.633 176.094 -0.018 0.000 1.055 260 V CA 1.372 63.658 62.300 -0.023 0.000 1.049 260 V CB -0.688 31.121 31.823 -0.023 0.000 0.662 260 V HN 0.565 nan 8.190 nan 0.000 0.455 261 G N -1.384 107.408 108.800 -0.014 0.000 2.288 261 G HA2 0.299 4.261 3.960 0.003 0.000 0.227 261 G HA3 0.299 4.261 3.960 0.003 0.000 0.227 261 G C -0.378 174.516 174.900 -0.010 0.000 1.339 261 G CA -0.181 44.913 45.100 -0.012 0.000 1.057 261 G HN 0.515 nan 8.290 nan 0.000 0.470 262 E N 0.117 120.312 120.200 -0.009 0.000 2.376 262 E HA 0.482 4.834 4.350 0.003 0.000 0.266 262 E C 1.330 177.925 176.600 -0.008 0.000 1.009 262 E CA 0.698 57.093 56.400 -0.008 0.000 0.902 262 E CB 0.584 30.279 29.700 -0.008 0.000 0.972 262 E HN 0.862 nan 8.360 nan 0.000 0.439 263 R N 1.958 122.454 120.500 -0.007 0.000 2.120 263 R HA -0.097 4.245 4.340 0.003 0.000 0.234 263 R C 2.400 178.694 176.300 -0.009 0.000 1.123 263 R CA 1.858 57.954 56.100 -0.007 0.000 0.975 263 R CB -0.526 29.770 30.300 -0.005 0.000 0.866 263 R HN 0.710 nan 8.270 nan 0.000 0.446 264 G N -0.344 108.450 108.800 -0.011 0.000 2.442 264 G HA2 -0.348 3.614 3.960 0.003 0.000 0.219 264 G HA3 -0.348 3.614 3.960 0.003 0.000 0.219 264 G C 1.779 176.671 174.900 -0.012 0.000 1.141 264 G CA 1.133 46.224 45.100 -0.014 0.000 0.763 264 G HN 0.509 nan 8.290 nan 0.000 0.554 265 R N 0.002 120.496 120.500 -0.010 0.000 2.090 265 R HA 0.271 4.613 4.340 0.003 0.000 0.228 265 R C 2.437 178.734 176.300 -0.006 0.000 1.110 265 R CA 1.531 57.626 56.100 -0.008 0.000 0.973 265 R CB -1.060 29.235 30.300 -0.008 0.000 0.869 265 R HN 0.435 nan 8.270 nan 0.000 0.440 266 L N 0.971 122.191 121.223 -0.005 0.000 2.056 266 L HA -0.013 4.329 4.340 0.003 0.000 0.207 266 L C 2.176 179.049 176.870 0.005 0.000 1.078 266 L CA 2.144 56.984 54.840 -0.000 0.000 0.749 266 L CB -0.353 41.705 42.059 -0.001 0.000 0.901 266 L HN 0.544 nan 8.230 nan 0.000 0.433 267 E N -0.370 119.828 120.200 -0.003 0.000 2.077 267 E HA -0.224 4.128 4.350 0.003 0.000 0.193 267 E C 2.151 178.742 176.600 -0.016 0.000 0.989 267 E CA 1.193 57.585 56.400 -0.013 0.000 0.800 267 E CB -0.304 29.379 29.700 -0.029 0.000 0.746 267 E HN 0.653 nan 8.360 nan 0.000 0.452 268 A N 1.269 124.081 122.820 -0.014 0.000 1.930 268 A HA -0.182 4.140 4.320 0.003 0.000 0.217 268 A C 2.082 179.670 177.584 0.008 0.000 1.175 268 A CA 1.520 53.551 52.037 -0.010 0.000 0.627 268 A CB -0.313 18.681 19.000 -0.011 0.000 0.815 268 A HN 0.005 nan 8.150 nan 0.000 0.443 269 R N 0.250 120.757 120.500 0.012 0.000 2.075 269 R HA 0.046 4.388 4.340 0.003 0.000 0.232 269 R C 1.714 178.042 176.300 0.047 0.000 1.126 269 R CA 1.693 57.806 56.100 0.022 0.000 0.963 269 R CB -0.734 29.574 30.300 0.014 0.000 0.858 269 R HN 0.528 nan 8.270 nan 0.000 0.435 270 I N 0.491 121.096 120.570 0.059 0.000 2.286 270 I HA -0.223 3.949 4.170 0.003 0.000 0.248 270 I C 1.825 178.057 176.117 0.191 0.000 1.115 270 I CA 1.664 63.032 61.300 0.113 0.000 1.392 270 I CB -0.377 37.692 38.000 0.114 0.000 1.065 270 I HN 0.264 nan 8.210 nan 0.000 0.418 271 D N 1.407 121.871 120.400 0.106 0.000 2.117 271 D HA -0.197 4.445 4.640 0.003 0.000 0.197 271 D C 2.294 178.682 176.300 0.147 0.000 0.987 271 D CA 2.089 56.142 54.000 0.090 0.000 0.829 271 D CB 0.091 40.860 40.800 -0.052 0.000 0.961 271 D HN 0.192 nan 8.370 nan 0.000 0.460 272 K N -0.157 120.295 120.400 0.087 0.000 2.217 272 K HA 0.087 4.409 4.320 0.003 0.000 0.202 272 K C 2.238 178.883 176.600 0.074 0.000 1.051 272 K CA 1.227 57.555 56.287 0.069 0.000 0.952 272 K CB -0.671 31.851 32.500 0.037 0.000 0.736 272 K HN 0.166 nan 8.250 nan 0.000 0.453 273 V N -0.687 119.277 119.914 0.084 0.000 2.492 273 V HA -0.124 3.998 4.120 0.003 0.000 0.241 273 V C 2.289 178.412 176.094 0.049 0.000 1.041 273 V CA 1.349 63.683 62.300 0.057 0.000 1.057 273 V CB 0.438 32.289 31.823 0.047 0.000 0.711 273 V HN 0.713 nan 8.190 nan 0.000 0.468 274 C N -1.376 117.977 119.300 0.088 0.000 2.590 274 C HA 0.342 4.804 4.460 0.003 0.000 0.272 274 C C 0.966 175.837 174.990 -0.199 0.000 1.338 274 C CA -0.550 58.444 59.018 -0.039 0.000 1.746 274 C CB -0.856 26.867 27.740 -0.027 0.000 2.020 274 C HN 0.353 nan 8.230 nan 0.000 0.531 275 F N 0.000 119.951 119.950 0.001 0.000 2.286 275 F HA 0.000 4.527 4.527 0.001 0.000 0.279 275 F CA 0.000 58.001 58.000 0.001 0.000 1.383 275 F CB 0.000 39.002 39.000 0.003 0.000 1.145 275 F HN 0.000 nan 8.300 nan 0.000 0.574