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 3gwa_1_A DATA FIRST_RESID 8 DATA SEQUENCE PRAAIADIAG HLPEQVLTND VLAQLYPDWP AEKILAKTGI RERRIAAPRE DATA SEQUENCE TAADLAYEAA RKLFAQGAVG ADQVDFVILC TQAPDYVLPT SACMLQHRLG DATA SEQUENCE IPTHAGALDV NLGCSGYVYG LSLAKGLVET GAARCVLLLT ADTYSKYLHP DATA SEQUENCE LDKSVRTLFG DGASATAVIA EHGELERIGP FVFGTDGRGA PNLIVKAGLF DATA SEQUENCE REPKSADSAR EHEDASGNVR TDEHLYMNGA EVMAFSLAEV PRAADRLLAL DATA SEQUENCE AGEPRENIDC FVLHQANRFM LDALRKKMKI PEHKFPVLME HCGNTVSSTL DATA SEQUENCE PLALETMRAN GTLARGMRLM LLGFGVGYSW AGCLVNF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.302 177.300 0.003 0.000 1.155 8 P CA 0.000 63.101 63.100 0.002 0.000 0.800 8 P CB 0.000 31.701 31.700 0.002 0.000 0.726 9 R N 0.615 121.116 120.500 0.002 0.000 2.514 9 R HA 0.852 5.188 4.340 -0.006 0.000 0.301 9 R C -0.455 175.848 176.300 0.006 0.000 0.962 9 R CA -0.703 55.400 56.100 0.005 0.000 0.882 9 R CB 2.339 32.640 30.300 0.002 0.000 1.143 9 R HN 0.708 nan 8.270 nan 0.000 0.452 10 A N 1.614 124.442 122.820 0.013 0.000 2.328 10 A HA 0.685 5.001 4.320 -0.006 0.000 0.284 10 A C -0.480 177.112 177.584 0.014 0.000 1.160 10 A CA -0.208 51.839 52.037 0.016 0.000 0.818 10 A CB 0.624 19.639 19.000 0.026 0.000 1.087 10 A HN 0.737 nan 8.150 nan 0.000 0.504 11 A N 2.390 125.213 122.820 0.005 0.000 2.498 11 A HA 0.677 4.993 4.320 -0.006 0.000 0.298 11 A C -0.559 177.021 177.584 -0.007 0.000 1.075 11 A CA -0.599 51.431 52.037 -0.012 0.000 0.714 11 A CB 0.778 19.753 19.000 -0.042 0.000 1.299 11 A HN 0.751 nan 8.150 nan 0.000 0.407 12 I N 2.401 122.965 120.570 -0.010 0.000 2.406 12 I HA 0.197 4.364 4.170 -0.006 0.000 0.293 12 I C 1.425 177.502 176.117 -0.067 0.000 1.101 12 I CA 0.066 61.378 61.300 0.020 0.000 1.334 12 I CB 1.201 39.287 38.000 0.142 0.000 1.421 12 I HN 0.820 nan 8.210 nan 0.000 0.513 13 A N 4.656 127.468 122.820 -0.014 0.000 1.874 13 A HA -0.002 4.314 4.320 -0.006 0.000 0.214 13 A C 0.660 178.239 177.584 -0.009 0.000 1.189 13 A CA 1.257 53.277 52.037 -0.029 0.000 0.615 13 A CB 0.034 19.043 19.000 0.014 0.000 0.830 13 A HN 0.692 nan 8.150 nan 0.000 0.443 14 D N -2.897 117.536 120.400 0.056 0.000 2.653 14 D HA 0.563 5.199 4.640 -0.006 0.000 0.258 14 D C -1.675 174.697 176.300 0.121 0.000 1.252 14 D CA -0.347 53.706 54.000 0.089 0.000 0.777 14 D CB 1.062 41.904 40.800 0.070 0.000 1.339 14 D HN 0.082 nan 8.370 nan 0.000 0.422 15 I N 0.742 121.386 120.570 0.123 0.000 2.686 15 I HA 0.772 4.939 4.170 -0.006 0.000 0.295 15 I C -0.764 175.382 176.117 0.048 0.000 1.114 15 I CA -0.891 60.469 61.300 0.100 0.000 1.038 15 I CB 2.128 40.202 38.000 0.123 0.000 1.238 15 I HN 0.457 nan 8.210 nan 0.000 0.420 16 A N 3.517 126.345 122.820 0.014 0.000 2.398 16 A HA 0.863 5.179 4.320 -0.006 0.000 0.301 16 A C -0.465 177.114 177.584 -0.009 0.000 1.041 16 A CA -0.511 51.521 52.037 -0.008 0.000 0.711 16 A CB 1.601 20.576 19.000 -0.042 0.000 1.240 16 A HN 0.820 nan 8.150 nan 0.000 0.420 17 G N -0.149 108.651 108.800 0.001 0.000 2.461 17 G HA2 0.583 4.539 3.960 -0.006 0.000 0.329 17 G HA3 0.583 4.539 3.960 -0.006 0.000 0.329 17 G C -1.035 173.906 174.900 0.069 0.000 1.170 17 G CA -0.412 44.695 45.100 0.012 0.000 0.935 17 G HN 1.116 nan 8.290 nan 0.000 0.492 18 H N -0.238 118.811 119.070 -0.035 0.000 2.877 18 H HA 0.558 5.110 4.556 -0.006 0.000 0.347 18 H C -1.146 174.174 175.328 -0.014 0.000 1.042 18 H CA -0.641 55.391 56.048 -0.026 0.000 1.276 18 H CB 1.224 30.969 29.762 -0.030 0.000 1.681 18 H HN 0.363 nan 8.280 nan 0.000 0.521 19 L N 6.892 127.776 121.223 -0.564 0.000 2.346 19 L HA 0.538 4.874 4.340 -0.006 0.000 0.274 19 L C -2.094 174.427 176.870 -0.581 0.000 1.007 19 L CA -2.119 52.474 54.840 -0.413 0.000 0.818 19 L CB 2.028 43.967 42.059 -0.200 0.000 1.284 19 L HN 0.569 nan 8.230 nan 0.000 0.424 20 P HA 0.036 nan 4.420 nan 0.000 0.273 20 P C 0.088 177.332 177.300 -0.093 0.000 1.250 20 P CA -0.255 62.770 63.100 -0.125 0.000 0.793 20 P CB 1.196 32.883 31.700 -0.021 0.000 1.011 21 E N -0.199 119.981 120.200 -0.033 0.000 2.072 21 E HA -0.136 4.211 4.350 -0.006 0.000 0.190 21 E C 0.817 177.406 176.600 -0.018 0.000 0.982 21 E CA 0.381 56.768 56.400 -0.022 0.000 0.803 21 E CB 0.089 29.791 29.700 0.004 0.000 0.755 21 E HN 0.438 nan 8.360 nan 0.000 0.453 22 Q N 1.052 120.845 119.800 -0.011 0.000 2.300 22 Q HA 0.080 4.416 4.340 -0.006 0.000 0.280 22 Q C -1.210 174.785 176.000 -0.009 0.000 1.033 22 Q CA -0.231 55.567 55.803 -0.008 0.000 0.903 22 Q CB 1.006 29.741 28.738 -0.005 0.000 1.195 22 Q HN -0.016 nan 8.270 nan 0.000 0.386 23 V N 5.481 125.392 119.914 -0.005 0.000 2.435 23 V HA 0.285 4.402 4.120 -0.006 0.000 0.290 23 V C -0.588 175.507 176.094 0.002 0.000 1.030 23 V CA -0.846 61.455 62.300 0.002 0.000 0.881 23 V CB 1.362 33.189 31.823 0.007 0.000 0.983 23 V HN 0.645 nan 8.190 nan 0.000 0.445 24 L N 6.214 127.440 121.223 0.005 0.000 2.283 24 L HA 0.584 4.921 4.340 -0.006 0.000 0.281 24 L C 0.584 177.458 176.870 0.006 0.000 1.033 24 L CA 0.310 55.150 54.840 0.001 0.000 0.848 24 L CB 1.121 43.183 42.059 0.005 0.000 1.226 24 L HN 0.902 nan 8.230 nan 0.000 0.429 25 T N 0.183 114.739 114.554 0.003 0.000 2.918 25 T HA 0.298 4.644 4.350 -0.006 0.000 0.283 25 T C 1.088 175.792 174.700 0.007 0.000 1.001 25 T CA -0.648 61.459 62.100 0.011 0.000 1.041 25 T CB 0.800 69.676 68.868 0.014 0.000 1.028 25 T HN 0.494 nan 8.240 nan 0.000 0.511 26 N N 1.038 119.749 118.700 0.018 0.000 2.205 26 N HA -0.103 4.634 4.740 -0.006 0.000 0.186 26 N C 1.317 176.845 175.510 0.029 0.000 1.015 26 N CA 1.075 54.145 53.050 0.034 0.000 0.862 26 N CB -0.420 38.093 38.487 0.043 0.000 0.986 26 N HN 0.633 nan 8.380 nan 0.000 0.429 27 D N -0.064 120.346 120.400 0.017 0.000 2.144 27 D HA -0.058 4.578 4.640 -0.006 0.000 0.200 27 D C 1.985 178.278 176.300 -0.010 0.000 0.978 27 D CA 0.547 54.553 54.000 0.011 0.000 0.833 27 D CB -0.177 40.629 40.800 0.010 0.000 0.961 27 D HN 0.046 nan 8.370 nan 0.000 0.470 28 V N 1.187 121.086 119.914 -0.026 0.000 2.358 28 V HA -0.175 3.941 4.120 -0.006 0.000 0.246 28 V C 2.652 178.677 176.094 -0.116 0.000 1.047 28 V CA 0.974 63.239 62.300 -0.059 0.000 1.035 28 V CB -0.383 31.408 31.823 -0.053 0.000 0.658 28 V HN 0.170 nan 8.190 nan 0.000 0.452 29 L N 0.135 121.292 121.223 -0.109 0.000 2.083 29 L HA -0.158 4.178 4.340 -0.006 0.000 0.209 29 L C 2.690 179.470 176.870 -0.150 0.000 1.083 29 L CA 1.576 56.295 54.840 -0.201 0.000 0.752 29 L CB -0.759 41.276 42.059 -0.040 0.000 0.899 29 L HN 0.367 nan 8.230 nan 0.000 0.433 30 A N -0.330 122.491 122.820 0.001 0.000 1.969 30 A HA -0.222 4.095 4.320 -0.006 0.000 0.218 30 A C 2.441 180.041 177.584 0.027 0.000 1.169 30 A CA 1.867 53.949 52.037 0.074 0.000 0.635 30 A CB -0.736 18.313 19.000 0.080 0.000 0.810 30 A HN 0.469 nan 8.150 nan 0.000 0.445 31 Q N -0.867 118.914 119.800 -0.031 0.000 2.172 31 Q HA 0.121 4.457 4.340 -0.006 0.000 0.200 31 Q C 2.098 178.057 176.000 -0.068 0.000 0.964 31 Q CA 1.612 57.394 55.803 -0.035 0.000 0.855 31 Q CB -0.800 27.914 28.738 -0.041 0.000 0.918 31 Q HN 0.628 nan 8.270 nan 0.000 0.444 32 L N -0.937 120.172 121.223 -0.189 0.000 2.131 32 L HA 0.162 4.498 4.340 -0.006 0.000 0.206 32 L C -0.207 176.561 176.870 -0.171 0.000 1.087 32 L CA 0.945 55.608 54.840 -0.294 0.000 0.767 32 L CB 0.225 41.922 42.059 -0.603 0.000 0.917 32 L HN 0.498 nan 8.230 nan 0.000 0.441 33 Y N -0.512 119.827 120.300 0.065 0.000 2.464 33 Y HA 0.406 4.952 4.550 -0.006 0.000 0.326 33 Y C -1.706 174.278 175.900 0.140 0.000 0.969 33 Y CA -3.554 54.611 58.100 0.109 0.000 1.270 33 Y CB 0.138 38.672 38.460 0.123 0.000 1.103 33 Y HN -0.019 nan 8.280 nan 0.000 0.491 34 P HA -0.177 nan 4.420 nan 0.000 0.216 34 P C 0.981 178.375 177.300 0.157 0.000 1.150 34 P CA 1.867 65.061 63.100 0.157 0.000 0.843 34 P CB 0.372 32.140 31.700 0.114 0.000 0.787 35 D N -2.980 117.544 120.400 0.208 0.000 2.349 35 D HA -0.101 4.535 4.640 -0.006 0.000 0.224 35 D C -0.196 176.124 176.300 0.034 0.000 1.029 35 D CA 0.203 54.270 54.000 0.112 0.000 0.879 35 D CB -0.528 40.335 40.800 0.105 0.000 0.906 35 D HN 0.239 nan 8.370 nan 0.000 0.528 36 W N 2.330 123.681 121.300 0.085 0.000 2.319 36 W HA 0.351 5.008 4.660 -0.005 0.000 0.288 36 W C -2.399 174.166 176.519 0.077 0.000 0.959 36 W CA -2.030 55.364 57.345 0.082 0.000 1.784 36 W CB 1.130 30.666 29.460 0.127 0.000 1.848 36 W HN -0.193 nan 8.180 nan 0.000 0.408 37 P HA 0.089 nan 4.420 nan 0.000 0.272 37 P C 0.769 178.138 177.300 0.117 0.000 1.230 37 P CA 0.337 63.500 63.100 0.105 0.000 0.788 37 P CB 1.358 33.079 31.700 0.036 0.000 0.949 38 A N 1.939 124.813 122.820 0.091 0.000 1.917 38 A HA -0.271 4.046 4.320 -0.006 0.000 0.219 38 A C 2.348 179.970 177.584 0.064 0.000 1.182 38 A CA 2.710 54.795 52.037 0.080 0.000 0.633 38 A CB -1.920 17.110 19.000 0.051 0.000 0.819 38 A HN 0.622 nan 8.150 nan 0.000 0.448 39 E N -0.015 120.208 120.200 0.038 0.000 2.110 39 E HA -0.222 4.124 4.350 -0.006 0.000 0.193 39 E C 2.058 178.665 176.600 0.011 0.000 0.988 39 E CA 1.813 58.224 56.400 0.019 0.000 0.804 39 E CB -0.601 29.101 29.700 0.003 0.000 0.745 39 E HN 0.774 nan 8.360 nan 0.000 0.458 40 K N -0.384 120.016 120.400 0.001 0.000 2.062 40 K HA -0.003 4.314 4.320 -0.006 0.000 0.205 40 K C 2.338 178.965 176.600 0.045 0.000 1.051 40 K CA 1.160 57.415 56.287 -0.053 0.000 0.941 40 K CB -0.307 32.084 32.500 -0.183 0.000 0.719 40 K HN 0.424 nan 8.250 nan 0.000 0.440 41 I N 1.247 121.931 120.570 0.189 0.000 2.163 41 I HA -0.303 3.864 4.170 -0.006 0.000 0.243 41 I C 2.392 178.596 176.117 0.144 0.000 1.085 41 I CA 0.776 62.250 61.300 0.289 0.000 1.347 41 I CB -0.251 37.910 38.000 0.268 0.000 1.044 41 I HN 0.193 nan 8.210 nan 0.000 0.408 42 L N 0.994 122.266 121.223 0.082 0.000 2.056 42 L HA -0.114 4.223 4.340 -0.006 0.000 0.207 42 L C 2.546 179.440 176.870 0.041 0.000 1.078 42 L CA 2.007 56.872 54.840 0.041 0.000 0.749 42 L CB -0.647 41.424 42.059 0.021 0.000 0.901 42 L HN 0.184 nan 8.230 nan 0.000 0.433 43 A N -0.582 122.259 122.820 0.036 0.000 1.930 43 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 43 A C 2.480 180.094 177.584 0.051 0.000 1.175 43 A CA 2.068 54.124 52.037 0.032 0.000 0.627 43 A CB -0.767 18.235 19.000 0.003 0.000 0.815 43 A HN 0.409 nan 8.150 nan 0.000 0.443 44 K N -0.779 119.643 120.400 0.038 0.000 2.243 44 K HA 0.041 4.358 4.320 -0.006 0.000 0.201 44 K C 1.918 178.556 176.600 0.063 0.000 1.051 44 K CA 1.964 58.255 56.287 0.006 0.000 0.970 44 K CB -0.967 31.551 32.500 0.031 0.000 0.755 44 K HN 0.814 nan 8.250 nan 0.000 0.465 45 T N -6.047 108.557 114.554 0.083 0.000 2.964 45 T HA 0.351 4.697 4.350 -0.006 0.000 0.250 45 T C 1.853 176.576 174.700 0.039 0.000 0.982 45 T CA 1.295 63.430 62.100 0.058 0.000 0.959 45 T CB 0.437 69.320 68.868 0.025 0.000 1.141 45 T HN 1.322 nan 8.240 nan 0.000 0.494 46 G N 1.808 110.628 108.800 0.033 0.000 2.162 46 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.260 46 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.260 46 G C -0.012 174.863 174.900 -0.043 0.000 0.976 46 G CA 0.366 45.467 45.100 0.003 0.000 0.655 46 G HN 0.701 nan 8.290 nan 0.000 0.533 47 I N -0.223 120.322 120.570 -0.042 0.000 2.336 47 I HA 0.438 4.604 4.170 -0.006 0.000 0.292 47 I C 1.312 177.382 176.117 -0.078 0.000 0.991 47 I CA -0.769 60.485 61.300 -0.077 0.000 1.227 47 I CB 1.604 39.566 38.000 -0.064 0.000 1.366 47 I HN 0.105 nan 8.210 nan 0.000 0.466 48 R N 3.888 124.297 120.500 -0.151 0.000 2.123 48 R HA 0.254 4.591 4.340 -0.006 0.000 0.209 48 R C 0.017 176.283 176.300 -0.057 0.000 1.078 48 R CA 0.665 56.692 56.100 -0.121 0.000 1.028 48 R CB 0.649 30.813 30.300 -0.227 0.000 0.939 48 R HN 0.646 nan 8.270 nan 0.000 0.463 49 E N -0.259 119.905 120.200 -0.060 0.000 2.367 49 E HA 0.360 4.707 4.350 -0.006 0.000 0.273 49 E C -1.386 175.220 176.600 0.009 0.000 0.903 49 E CA -0.893 55.517 56.400 0.016 0.000 0.764 49 E CB 2.384 32.146 29.700 0.104 0.000 1.252 49 E HN -0.006 nan 8.360 nan 0.000 0.446 50 R N 0.779 121.289 120.500 0.017 0.000 2.837 50 R HA 0.542 4.878 4.340 -0.006 0.000 0.271 50 R C -0.766 175.543 176.300 0.015 0.000 0.993 50 R CA -1.029 55.081 56.100 0.017 0.000 0.931 50 R CB 1.247 31.561 30.300 0.024 0.000 1.206 50 R HN 0.201 nan 8.270 nan 0.000 0.474 51 R N 1.472 121.976 120.500 0.006 0.000 2.474 51 R HA 0.523 4.859 4.340 -0.006 0.000 0.295 51 R C -0.453 175.847 176.300 -0.001 0.000 0.980 51 R CA -0.697 55.398 56.100 -0.008 0.000 0.934 51 R CB 1.071 31.349 30.300 -0.037 0.000 1.101 51 R HN 0.484 nan 8.270 nan 0.000 0.469 52 I N 1.466 122.033 120.570 -0.004 0.000 2.466 52 I HA 0.308 4.474 4.170 -0.006 0.000 0.289 52 I C 0.440 176.555 176.117 -0.003 0.000 1.026 52 I CA -1.246 60.054 61.300 0.000 0.000 1.078 52 I CB 1.403 39.404 38.000 0.002 0.000 1.249 52 I HN 0.590 nan 8.210 nan 0.000 0.429 53 A N 4.608 127.426 122.820 -0.002 0.000 2.498 53 A HA 0.549 4.866 4.320 -0.006 0.000 0.239 53 A C 0.772 178.355 177.584 -0.000 0.000 1.068 53 A CA 0.022 52.062 52.037 0.005 0.000 0.766 53 A CB 0.172 19.174 19.000 0.003 0.000 1.003 53 A HN 0.949 nan 8.150 nan 0.000 0.497 54 A N 3.586 126.411 122.820 0.008 0.000 2.507 54 A HA 0.423 4.740 4.320 -0.006 0.000 0.235 54 A C -0.970 176.611 177.584 -0.006 0.000 1.070 54 A CA -0.436 51.603 52.037 0.003 0.000 0.768 54 A CB -0.565 18.441 19.000 0.010 0.000 1.011 54 A HN 0.653 nan 8.150 nan 0.000 0.502 55 P HA -0.169 nan 4.420 nan 0.000 0.216 55 P C 0.912 178.202 177.300 -0.016 0.000 1.154 55 P CA 1.658 64.750 63.100 -0.014 0.000 0.865 55 P CB 0.080 31.773 31.700 -0.010 0.000 0.789 56 R N -1.090 119.403 120.500 -0.013 0.000 2.432 56 R HA 0.164 4.501 4.340 -0.006 0.000 0.260 56 R C 0.607 176.895 176.300 -0.020 0.000 0.935 56 R CA -0.133 55.957 56.100 -0.016 0.000 1.080 56 R CB 0.229 30.522 30.300 -0.012 0.000 1.155 56 R HN 0.305 nan 8.270 nan 0.000 0.531 57 E N 2.311 122.503 120.200 -0.013 0.000 2.167 57 E HA 0.061 4.407 4.350 -0.006 0.000 0.284 57 E C -0.352 176.240 176.600 -0.013 0.000 1.016 57 E CA -0.264 56.132 56.400 -0.007 0.000 0.817 57 E CB 0.930 30.639 29.700 0.015 0.000 1.080 57 E HN 0.036 nan 8.360 nan 0.000 0.397 58 T N 0.879 115.420 114.554 -0.022 0.000 2.912 58 T HA 0.502 4.848 4.350 -0.006 0.000 0.280 58 T C 1.235 175.934 174.700 -0.001 0.000 0.989 58 T CA -0.168 61.915 62.100 -0.029 0.000 0.995 58 T CB 1.606 70.435 68.868 -0.064 0.000 1.077 58 T HN 0.429 nan 8.240 nan 0.000 0.531 59 A N 0.849 123.672 122.820 0.004 0.000 1.908 59 A HA 0.113 4.429 4.320 -0.006 0.000 0.218 59 A C 2.642 180.249 177.584 0.038 0.000 1.181 59 A CA 2.142 54.198 52.037 0.032 0.000 0.627 59 A CB -1.641 17.386 19.000 0.044 0.000 0.818 59 A HN 1.305 nan 8.150 nan 0.000 0.445 60 A N -0.010 122.820 122.820 0.017 0.000 1.940 60 A HA -0.221 4.096 4.320 -0.006 0.000 0.219 60 A C 1.750 179.361 177.584 0.046 0.000 1.176 60 A CA 1.950 54.002 52.037 0.025 0.000 0.631 60 A CB -0.621 18.373 19.000 -0.010 0.000 0.814 60 A HN 0.499 nan 8.150 nan 0.000 0.446 61 D N 0.121 120.533 120.400 0.021 0.000 2.144 61 D HA -0.120 4.517 4.640 -0.006 0.000 0.199 61 D C 1.948 178.298 176.300 0.083 0.000 0.984 61 D CA 1.102 55.123 54.000 0.035 0.000 0.834 61 D CB -0.324 40.478 40.800 0.003 0.000 0.955 61 D HN 0.497 nan 8.370 nan 0.000 0.465 62 L N 0.578 121.852 121.223 0.084 0.000 2.056 62 L HA -0.077 4.260 4.340 -0.006 0.000 0.207 62 L C 2.582 179.492 176.870 0.066 0.000 1.078 62 L CA 0.965 55.882 54.840 0.129 0.000 0.749 62 L CB -0.486 41.677 42.059 0.174 0.000 0.901 62 L HN -0.037 nan 8.230 nan 0.000 0.433 63 A N -0.393 122.467 122.820 0.067 0.000 1.933 63 A HA -0.289 4.027 4.320 -0.006 0.000 0.218 63 A C 2.214 179.802 177.584 0.007 0.000 1.175 63 A CA 1.546 53.608 52.037 0.041 0.000 0.628 63 A CB -0.894 18.142 19.000 0.060 0.000 0.814 63 A HN 0.481 nan 8.150 nan 0.000 0.444 64 Y N 0.963 121.217 120.300 -0.076 0.000 2.128 64 Y HA -0.243 4.303 4.550 -0.006 0.000 0.284 64 Y C 2.313 178.116 175.900 -0.162 0.000 1.154 64 Y CA 2.335 60.378 58.100 -0.095 0.000 1.149 64 Y CB -0.113 38.302 38.460 -0.075 0.000 0.976 64 Y HN 0.337 nan 8.280 nan 0.000 0.505 65 E N 0.380 120.429 120.200 -0.252 0.000 2.110 65 E HA -0.185 4.161 4.350 -0.006 0.000 0.193 65 E C 2.435 178.781 176.600 -0.424 0.000 0.988 65 E CA 1.087 57.185 56.400 -0.503 0.000 0.804 65 E CB -0.756 28.360 29.700 -0.974 0.000 0.745 65 E HN 0.602 nan 8.360 nan 0.000 0.458 66 A N 1.634 124.294 122.820 -0.266 0.000 1.902 66 A HA -0.105 4.212 4.320 -0.006 0.000 0.217 66 A C 2.446 179.872 177.584 -0.263 0.000 1.181 66 A CA 2.175 54.127 52.037 -0.143 0.000 0.623 66 A CB -0.615 18.362 19.000 -0.037 0.000 0.818 66 A HN 0.273 nan 8.150 nan 0.000 0.443 67 A N -0.609 121.997 122.820 -0.357 0.000 1.902 67 A HA -0.144 4.173 4.320 -0.006 0.000 0.217 67 A C 2.202 179.272 177.584 -0.857 0.000 1.181 67 A CA 1.490 53.155 52.037 -0.620 0.000 0.623 67 A CB -0.452 18.246 19.000 -0.504 0.000 0.818 67 A HN 0.373 nan 8.150 nan 0.000 0.443 68 R N 0.190 120.334 120.500 -0.593 0.000 2.091 68 R HA -0.113 4.223 4.340 -0.006 0.000 0.238 68 R C 1.998 178.150 176.300 -0.246 0.000 1.136 68 R CA 1.791 57.661 56.100 -0.383 0.000 0.959 68 R CB -0.691 29.356 30.300 -0.422 0.000 0.856 68 R HN 0.626 nan 8.270 nan 0.000 0.437 69 K N 0.377 120.633 120.400 -0.240 0.000 2.057 69 K HA -0.130 4.186 4.320 -0.006 0.000 0.207 69 K C 2.100 178.629 176.600 -0.119 0.000 1.049 69 K CA 0.956 57.166 56.287 -0.127 0.000 0.931 69 K CB -0.314 32.138 32.500 -0.079 0.000 0.714 69 K HN -0.021 nan 8.250 nan 0.000 0.440 70 L N 0.542 121.631 121.223 -0.224 0.000 2.012 70 L HA -0.176 4.160 4.340 -0.006 0.000 0.210 70 L C 1.892 178.732 176.870 -0.049 0.000 1.073 70 L CA 1.759 56.489 54.840 -0.182 0.000 0.748 70 L CB -0.420 41.458 42.059 -0.303 0.000 0.891 70 L HN 0.024 nan 8.230 nan 0.000 0.431 71 F N 0.071 120.002 119.950 -0.032 0.000 2.171 71 F HA -0.067 4.456 4.527 -0.006 0.000 0.300 71 F C 2.576 178.362 175.800 -0.022 0.000 1.090 71 F CA 0.747 58.730 58.000 -0.028 0.000 1.293 71 F CB -1.729 37.244 39.000 -0.045 0.000 1.013 71 F HN 0.205 nan 8.300 nan 0.000 0.486 72 A N -0.482 122.417 122.820 0.132 0.000 2.067 72 A HA -0.174 4.143 4.320 -0.006 0.000 0.219 72 A C 2.083 179.699 177.584 0.054 0.000 1.158 72 A CA 1.060 53.140 52.037 0.071 0.000 0.661 72 A CB -0.737 18.282 19.000 0.032 0.000 0.801 72 A HN 0.461 nan 8.150 nan 0.000 0.452 73 Q N -1.637 118.194 119.800 0.052 0.000 2.369 73 Q HA 0.145 4.481 4.340 -0.006 0.000 0.206 73 Q C 1.305 177.337 176.000 0.053 0.000 0.963 73 Q CA 0.557 56.387 55.803 0.044 0.000 0.894 73 Q CB -0.078 28.682 28.738 0.037 0.000 0.965 73 Q HN 0.887 nan 8.270 nan 0.000 0.475 74 G N -0.284 108.559 108.800 0.072 0.000 2.157 74 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.248 74 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.248 74 G C 0.734 175.667 174.900 0.055 0.000 0.979 74 G CA 0.335 45.471 45.100 0.060 0.000 0.650 74 G HN 0.462 nan 8.290 nan 0.000 0.529 75 A N -1.025 121.835 122.820 0.067 0.000 1.984 75 A HA 0.641 4.958 4.320 -0.006 0.000 0.214 75 A C 1.301 178.926 177.584 0.068 0.000 1.173 75 A CA 2.167 54.237 52.037 0.055 0.000 0.673 75 A CB 0.017 19.047 19.000 0.049 0.000 0.830 75 A HN 1.885 nan 8.150 nan 0.000 0.453 76 V N -4.484 115.498 119.914 0.114 0.000 3.049 76 V HA 0.863 4.979 4.120 -0.006 0.000 0.309 76 V C -0.124 176.056 176.094 0.143 0.000 1.148 76 V CA -0.281 62.095 62.300 0.128 0.000 0.990 76 V CB 1.194 33.126 31.823 0.180 0.000 1.039 76 V HN 0.559 nan 8.190 nan 0.000 0.430 77 G N 0.005 108.778 108.800 -0.045 0.000 2.537 77 G HA2 0.678 4.635 3.960 -0.006 0.000 0.308 77 G HA3 0.678 4.635 3.960 -0.006 0.000 0.308 77 G C 0.677 175.133 174.900 -0.739 0.000 1.237 77 G CA -0.259 44.625 45.100 -0.359 0.000 0.968 77 G HN 1.463 nan 8.290 nan 0.000 0.481 78 A N 0.424 122.458 122.820 -1.310 0.000 1.948 78 A HA -0.113 4.203 4.320 -0.006 0.000 0.220 78 A C 1.992 179.349 177.584 -0.378 0.000 1.177 78 A CA 2.347 53.791 52.037 -0.988 0.000 0.636 78 A CB -0.502 18.064 19.000 -0.725 0.000 0.815 78 A HN 0.758 nan 8.150 nan 0.000 0.449 79 D N -0.592 119.643 120.400 -0.275 0.000 2.263 79 D HA -0.223 4.414 4.640 -0.006 0.000 0.208 79 D C 1.667 177.934 176.300 -0.055 0.000 0.971 79 D CA 1.497 55.422 54.000 -0.127 0.000 0.867 79 D CB -0.532 40.214 40.800 -0.090 0.000 0.929 79 D HN 0.666 nan 8.370 nan 0.000 0.492 80 Q N 0.158 119.916 119.800 -0.070 0.000 2.354 80 Q HA 0.099 4.436 4.340 -0.006 0.000 0.203 80 Q C 0.469 176.499 176.000 0.051 0.000 0.933 80 Q CA -0.013 55.793 55.803 0.004 0.000 0.901 80 Q CB 0.843 29.582 28.738 0.002 0.000 1.007 80 Q HN 0.127 nan 8.270 nan 0.000 0.495 81 V N 3.438 123.370 119.914 0.030 0.000 2.529 81 V HA -0.058 4.059 4.120 -0.006 0.000 0.292 81 V C 0.291 176.449 176.094 0.105 0.000 1.028 81 V CA 0.721 63.077 62.300 0.094 0.000 1.074 81 V CB 0.744 32.639 31.823 0.121 0.000 0.958 81 V HN 0.395 nan 8.190 nan 0.000 0.481 82 D N 2.627 123.124 120.400 0.163 0.000 2.503 82 D HA 0.190 4.827 4.640 -0.006 0.000 0.218 82 D C -0.412 176.035 176.300 0.246 0.000 1.183 82 D CA -0.107 54.016 54.000 0.204 0.000 0.827 82 D CB 0.282 41.228 40.800 0.243 0.000 1.034 82 D HN 0.334 nan 8.370 nan 0.000 0.510 83 F N 0.230 120.226 119.950 0.077 0.000 2.635 83 F HA 0.452 4.975 4.527 -0.006 0.000 0.314 83 F C -1.700 174.142 175.800 0.070 0.000 1.119 83 F CA -0.924 57.116 58.000 0.066 0.000 1.000 83 F CB 2.079 41.112 39.000 0.056 0.000 1.278 83 F HN -0.279 nan 8.300 nan 0.000 0.446 84 V N 6.260 126.264 119.914 0.151 0.000 2.487 84 V HA 0.517 4.634 4.120 -0.006 0.000 0.298 84 V C -0.399 175.843 176.094 0.246 0.000 1.028 84 V CA -0.622 61.785 62.300 0.179 0.000 0.860 84 V CB 1.789 33.657 31.823 0.075 0.000 0.991 84 V HN 0.517 nan 8.190 nan 0.000 0.427 85 I N 5.692 126.411 120.570 0.249 0.000 2.389 85 I HA 0.422 4.589 4.170 -0.006 0.000 0.288 85 I C -0.897 175.306 176.117 0.144 0.000 0.999 85 I CA -0.671 60.754 61.300 0.208 0.000 1.129 85 I CB 1.882 39.994 38.000 0.186 0.000 1.288 85 I HN 0.418 nan 8.210 nan 0.000 0.444 86 L N 7.901 129.196 121.223 0.120 0.000 2.276 86 L HA 0.451 4.788 4.340 -0.006 0.000 0.286 86 L C -0.562 176.368 176.870 0.100 0.000 1.024 86 L CA -0.114 54.788 54.840 0.104 0.000 0.826 86 L CB 1.133 43.245 42.059 0.087 0.000 1.211 86 L HN 0.731 nan 8.230 nan 0.000 0.422 87 C N 4.689 124.055 119.300 0.109 0.000 2.303 87 C HA 0.798 5.255 4.460 -0.006 0.000 0.341 87 C C 0.288 175.340 174.990 0.103 0.000 1.244 87 C CA 0.079 59.161 59.018 0.106 0.000 1.765 87 C CB -0.670 27.148 27.740 0.130 0.000 2.379 87 C HN 0.973 nan 8.230 nan 0.000 0.530 88 T N 4.157 118.769 114.554 0.096 0.000 2.889 88 T HA 0.373 4.720 4.350 -0.006 0.000 0.315 88 T C -0.326 174.444 174.700 0.117 0.000 1.291 88 T CA -0.281 61.882 62.100 0.105 0.000 1.028 88 T CB 1.762 70.683 68.868 0.089 0.000 1.235 88 T HN 0.737 nan 8.240 nan 0.000 0.491 89 Q N 1.354 121.254 119.800 0.167 0.000 2.157 89 Q HA 0.497 4.834 4.340 -0.006 0.000 0.229 89 Q C -0.073 176.051 176.000 0.208 0.000 0.827 89 Q CA -0.306 55.605 55.803 0.180 0.000 1.055 89 Q CB 1.321 30.205 28.738 0.244 0.000 1.157 89 Q HN 0.588 nan 8.270 nan 0.000 0.482 90 A N 1.829 124.749 122.820 0.166 0.000 3.370 90 A HA 0.413 4.729 4.320 -0.006 0.000 0.295 90 A C -2.676 174.944 177.584 0.061 0.000 1.030 90 A CA -1.073 51.050 52.037 0.143 0.000 0.883 90 A CB 0.287 19.361 19.000 0.124 0.000 1.191 90 A HN -0.008 nan 8.150 nan 0.000 0.507 91 P HA 0.281 nan 4.420 nan 0.000 0.274 91 P C 0.103 177.362 177.300 -0.069 0.000 1.246 91 P CA -0.155 62.947 63.100 0.005 0.000 0.795 91 P CB 0.956 32.676 31.700 0.033 0.000 1.006 92 D N -0.755 119.541 120.400 -0.175 0.000 2.097 92 D HA -0.087 4.550 4.640 -0.006 0.000 0.195 92 D C 0.192 176.171 176.300 -0.536 0.000 0.989 92 D CA 1.866 55.589 54.000 -0.461 0.000 0.827 92 D CB -0.264 40.098 40.800 -0.731 0.000 0.966 92 D HN 0.474 nan 8.370 nan 0.000 0.456 93 Y N -1.909 118.412 120.300 0.034 0.000 2.609 93 Y HA 0.274 4.820 4.550 -0.007 0.000 0.342 93 Y C 1.222 177.151 175.900 0.049 0.000 1.058 93 Y CA -1.090 57.031 58.100 0.035 0.000 1.055 93 Y CB 1.547 40.025 38.460 0.030 0.000 1.292 93 Y HN -0.443 nan 8.280 nan 0.000 0.476 94 V N 1.076 121.136 119.914 0.244 0.000 2.282 94 V HA -0.208 3.908 4.120 -0.006 0.000 0.249 94 V C 0.009 176.202 176.094 0.165 0.000 1.057 94 V CA 2.019 64.438 62.300 0.199 0.000 1.032 94 V CB -0.789 31.172 31.823 0.230 0.000 0.645 94 V HN 0.573 nan 8.190 nan 0.000 0.447 95 L N -3.255 118.064 121.223 0.160 0.000 2.556 95 L HA 0.717 5.054 4.340 -0.006 0.000 0.257 95 L C -3.031 173.869 176.870 0.051 0.000 0.955 95 L CA -1.632 53.270 54.840 0.103 0.000 0.850 95 L CB 1.346 43.431 42.059 0.042 0.000 1.398 95 L HN -0.202 nan 8.230 nan 0.000 0.412 96 P HA 0.233 nan 4.420 nan 0.000 0.276 96 P C -0.494 176.899 177.300 0.156 0.000 1.261 96 P CA -0.136 63.016 63.100 0.087 0.000 0.800 96 P CB 0.427 32.159 31.700 0.053 0.000 1.066 97 T N 1.071 115.684 114.554 0.098 0.000 2.905 97 T HA 0.003 4.349 4.350 -0.006 0.000 0.299 97 T C 1.621 176.379 174.700 0.097 0.000 1.024 97 T CA 0.387 62.539 62.100 0.087 0.000 1.151 97 T CB -0.242 68.658 68.868 0.054 0.000 0.987 97 T HN 0.295 nan 8.240 nan 0.000 0.535 98 S N 2.711 118.461 115.700 0.083 0.000 2.402 98 S HA -0.087 4.380 4.470 -0.006 0.000 0.229 98 S C 2.484 177.122 174.600 0.064 0.000 1.021 98 S CA 0.804 59.042 58.200 0.063 0.000 0.974 98 S CB -0.325 62.891 63.200 0.027 0.000 0.800 98 S HN 0.853 nan 8.310 nan 0.000 0.484 99 A N 0.507 123.365 122.820 0.062 0.000 1.978 99 A HA -0.162 4.154 4.320 -0.006 0.000 0.220 99 A C 2.331 179.945 177.584 0.050 0.000 1.170 99 A CA 1.491 53.563 52.037 0.059 0.000 0.636 99 A CB -1.222 17.810 19.000 0.054 0.000 0.810 99 A HN 0.632 nan 8.150 nan 0.000 0.448 100 C N -1.117 118.210 119.300 0.046 0.000 2.429 100 C HA -0.099 4.357 4.460 -0.006 0.000 0.277 100 C C 2.831 177.865 174.990 0.074 0.000 1.262 100 C CA 1.353 60.394 59.018 0.039 0.000 1.733 100 C CB -1.272 26.487 27.740 0.031 0.000 2.010 100 C HN 0.659 nan 8.230 nan 0.000 0.483 101 M N 0.192 119.849 119.600 0.094 0.000 2.175 101 M HA -0.088 4.388 4.480 -0.006 0.000 0.264 101 M C 2.072 178.444 176.300 0.121 0.000 1.063 101 M CA 1.573 56.947 55.300 0.124 0.000 1.119 101 M CB -0.391 32.282 32.600 0.121 0.000 1.377 101 M HN 0.365 nan 8.290 nan 0.000 0.415 102 L N -0.083 121.200 121.223 0.100 0.000 2.083 102 L HA -0.229 4.108 4.340 -0.006 0.000 0.209 102 L C 2.833 179.777 176.870 0.124 0.000 1.083 102 L CA 1.104 56.016 54.840 0.119 0.000 0.752 102 L CB -0.839 41.289 42.059 0.115 0.000 0.899 102 L HN 0.424 nan 8.230 nan 0.000 0.433 103 Q N 0.363 120.222 119.800 0.098 0.000 2.077 103 Q HA -0.327 4.010 4.340 -0.006 0.000 0.206 103 Q C 2.140 178.203 176.000 0.104 0.000 0.989 103 Q CA 2.577 58.428 55.803 0.080 0.000 0.853 103 Q CB -0.324 28.435 28.738 0.034 0.000 0.907 103 Q HN 0.611 nan 8.270 nan 0.000 0.418 104 H N 0.271 119.361 119.070 0.033 0.000 2.326 104 H HA 0.048 4.600 4.556 -0.006 0.000 0.301 104 H C 2.128 177.491 175.328 0.058 0.000 1.081 104 H CA 2.107 58.172 56.048 0.028 0.000 1.334 104 H CB -0.050 29.721 29.762 0.015 0.000 1.385 104 H HN 0.212 nan 8.280 nan 0.000 0.504 105 R N -0.251 120.143 120.500 -0.177 0.000 2.105 105 R HA -0.075 4.261 4.340 -0.006 0.000 0.239 105 R C 2.112 178.471 176.300 0.098 0.000 1.135 105 R CA 1.601 57.600 56.100 -0.168 0.000 0.967 105 R CB -0.198 30.045 30.300 -0.094 0.000 0.861 105 R HN 0.356 nan 8.270 nan 0.000 0.442 106 L N -0.608 120.714 121.223 0.165 0.000 2.558 106 L HA 0.181 4.517 4.340 -0.006 0.000 0.225 106 L C 1.028 177.953 176.870 0.092 0.000 1.128 106 L CA 0.307 55.270 54.840 0.206 0.000 0.868 106 L CB 0.228 42.444 42.059 0.262 0.000 1.006 106 L HN 0.441 nan 8.230 nan 0.000 0.454 107 G N 1.161 109.971 108.800 0.017 0.000 2.176 107 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.252 107 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.252 107 G C 0.202 175.079 174.900 -0.038 0.000 1.024 107 G CA -0.123 44.968 45.100 -0.016 0.000 0.755 107 G HN 0.291 nan 8.290 nan 0.000 0.507 108 I N 1.237 121.796 120.570 -0.018 0.000 2.575 108 I HA 0.232 4.399 4.170 -0.006 0.000 0.285 108 I C -1.386 174.667 176.117 -0.106 0.000 1.085 108 I CA -2.087 59.179 61.300 -0.058 0.000 1.403 108 I CB 0.833 38.834 38.000 0.000 0.000 1.409 108 I HN -0.071 nan 8.210 nan 0.000 0.557 109 P HA 0.003 nan 4.420 nan 0.000 0.269 109 P C 0.653 177.743 177.300 -0.350 0.000 1.215 109 P CA -0.155 62.736 63.100 -0.347 0.000 0.780 109 P CB 0.397 31.665 31.700 -0.719 0.000 0.898 110 T N -2.672 111.744 114.554 -0.231 0.000 3.113 110 T HA -0.141 4.206 4.350 -0.006 0.000 0.263 110 T C 1.284 175.929 174.700 -0.092 0.000 1.143 110 T CA 0.828 62.854 62.100 -0.122 0.000 1.090 110 T CB -1.030 67.810 68.868 -0.047 0.000 0.922 110 T HN 0.566 nan 8.240 nan 0.000 0.521 111 H N 0.334 119.397 119.070 -0.012 0.000 2.547 111 H HA 0.558 5.110 4.556 -0.006 0.000 0.266 111 H C 0.810 176.123 175.328 -0.025 0.000 0.988 111 H CA -0.107 55.933 56.048 -0.013 0.000 1.147 111 H CB -0.315 29.447 29.762 -0.000 0.000 1.365 111 H HN 0.477 nan 8.280 nan 0.000 0.589 112 A N 1.684 124.445 122.820 -0.099 0.000 2.425 112 A HA 0.446 4.763 4.320 -0.006 0.000 0.249 112 A C 0.988 178.451 177.584 -0.201 0.000 1.084 112 A CA 0.137 52.131 52.037 -0.071 0.000 0.781 112 A CB 0.161 19.097 19.000 -0.107 0.000 1.019 112 A HN 0.542 nan 8.150 nan 0.000 0.490 113 G N -0.268 108.270 108.800 -0.436 0.000 2.539 113 G HA2 0.640 4.597 3.960 -0.006 0.000 0.258 113 G HA3 0.640 4.597 3.960 -0.006 0.000 0.258 113 G C -0.125 174.191 174.900 -0.973 0.000 1.202 113 G CA 0.315 44.834 45.100 -0.969 0.000 0.851 113 G HN 1.881 nan 8.290 nan 0.000 0.556 114 A N 0.349 122.764 122.820 -0.675 0.000 2.540 114 A HA 0.701 5.018 4.320 -0.006 0.000 0.297 114 A C -0.964 176.545 177.584 -0.125 0.000 1.056 114 A CA -0.526 51.324 52.037 -0.313 0.000 0.700 114 A CB 1.284 20.195 19.000 -0.148 0.000 1.280 114 A HN 1.935 nan 8.150 nan 0.000 0.398 115 L N -1.203 120.029 121.223 0.015 0.000 2.622 115 L HA 0.892 5.229 4.340 -0.006 0.000 0.258 115 L C -1.524 175.400 176.870 0.089 0.000 0.996 115 L CA -0.759 54.123 54.840 0.069 0.000 0.858 115 L CB 1.423 43.551 42.059 0.116 0.000 1.449 115 L HN 0.337 nan 8.230 nan 0.000 0.411 116 D N 0.774 121.218 120.400 0.073 0.000 2.163 116 D HA 0.687 5.324 4.640 -0.006 0.000 0.248 116 D C -0.774 175.564 176.300 0.064 0.000 1.035 116 D CA -0.098 53.946 54.000 0.072 0.000 0.872 116 D CB 2.533 43.371 40.800 0.063 0.000 1.183 116 D HN 0.477 nan 8.370 nan 0.000 0.445 117 V N 2.656 122.607 119.914 0.063 0.000 2.495 117 V HA 0.277 4.394 4.120 -0.006 0.000 0.298 117 V C 0.047 176.164 176.094 0.038 0.000 1.031 117 V CA -0.925 61.399 62.300 0.040 0.000 0.871 117 V CB 1.846 33.693 31.823 0.040 0.000 0.988 117 V HN 0.423 nan 8.190 nan 0.000 0.432 118 N N 5.739 124.449 118.700 0.017 0.000 2.500 118 N HA 0.576 5.312 4.740 -0.006 0.000 0.236 118 N C -1.247 174.262 175.510 -0.002 0.000 1.022 118 N CA 0.046 53.109 53.050 0.022 0.000 0.935 118 N CB 0.486 38.983 38.487 0.017 0.000 1.147 118 N HN 0.668 nan 8.380 nan 0.000 0.512 119 L N 1.078 122.317 121.223 0.028 0.000 2.568 119 L HA 0.585 4.921 4.340 -0.006 0.000 0.257 119 L C 0.940 177.860 176.870 0.084 0.000 1.024 119 L CA -0.951 53.904 54.840 0.027 0.000 0.854 119 L CB 2.092 44.146 42.059 -0.009 0.000 1.460 119 L HN 0.496 nan 8.230 nan 0.000 0.409 120 G N -0.740 108.118 108.800 0.097 0.000 3.374 120 G HA2 0.125 4.082 3.960 -0.006 0.000 0.200 120 G HA3 0.125 4.082 3.960 -0.006 0.000 0.200 120 G C 1.045 175.963 174.900 0.030 0.000 1.801 120 G CA 0.585 45.743 45.100 0.097 0.000 0.842 120 G HN 0.728 nan 8.290 nan 0.000 0.688 121 C N 1.562 120.825 119.300 -0.062 0.000 2.409 121 C HA 0.054 4.511 4.460 -0.006 0.000 0.284 121 C C 3.074 177.954 174.990 -0.183 0.000 1.354 121 C CA 1.203 60.008 59.018 -0.356 0.000 1.787 121 C CB -1.239 26.088 27.740 -0.688 0.000 1.900 121 C HN 0.557 nan 8.230 nan 0.000 0.520 122 S N 0.729 116.485 115.700 0.093 0.000 2.575 122 S HA 0.190 4.656 4.470 -0.006 0.000 0.215 122 S C 1.748 176.577 174.600 0.381 0.000 0.966 122 S CA 0.750 59.133 58.200 0.304 0.000 0.911 122 S CB -0.434 63.074 63.200 0.513 0.000 0.780 122 S HN 0.562 nan 8.310 nan 0.000 0.514 123 G N 0.738 109.692 108.800 0.257 0.000 2.432 123 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.219 123 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.219 123 G C 1.155 176.239 174.900 0.307 0.000 1.135 123 G CA 0.851 46.106 45.100 0.259 0.000 0.767 123 G HN 0.558 nan 8.290 nan 0.000 0.550 124 Y N 1.053 121.452 120.300 0.166 0.000 2.200 124 Y HA -0.057 4.489 4.550 -0.006 0.000 0.290 124 Y C 2.833 178.851 175.900 0.198 0.000 1.137 124 Y CA 1.252 59.444 58.100 0.153 0.000 1.163 124 Y CB -0.194 38.333 38.460 0.112 0.000 0.988 124 Y HN 0.046 nan 8.280 nan 0.000 0.518 125 V N -0.871 119.197 119.914 0.256 0.000 2.307 125 V HA -0.312 3.804 4.120 -0.006 0.000 0.245 125 V C 1.963 178.198 176.094 0.234 0.000 1.045 125 V CA 2.025 64.452 62.300 0.213 0.000 1.024 125 V CB -1.082 30.869 31.823 0.212 0.000 0.651 125 V HN 0.368 nan 8.190 nan 0.000 0.449 126 Y N 1.593 122.025 120.300 0.220 0.000 2.165 126 Y HA -0.153 4.394 4.550 -0.004 0.000 0.286 126 Y C 2.579 178.483 175.900 0.008 0.000 1.155 126 Y CA 1.738 59.914 58.100 0.128 0.000 1.164 126 Y CB -1.115 37.390 38.460 0.074 0.000 0.978 126 Y HN 0.269 nan 8.280 nan 0.000 0.513 127 G N -0.225 108.673 108.800 0.163 0.000 2.440 127 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.218 127 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.218 127 G C 1.679 176.553 174.900 -0.043 0.000 1.154 127 G CA 1.147 46.270 45.100 0.039 0.000 0.767 127 G HN 0.371 nan 8.290 nan 0.000 0.552 128 L N 1.414 122.591 121.223 -0.077 0.000 2.083 128 L HA -0.114 4.222 4.340 -0.006 0.000 0.209 128 L C 3.345 180.229 176.870 0.023 0.000 1.083 128 L CA 1.469 56.298 54.840 -0.019 0.000 0.752 128 L CB -0.432 41.649 42.059 0.037 0.000 0.899 128 L HN 0.464 nan 8.230 nan 0.000 0.433 129 S N 0.198 115.791 115.700 -0.178 0.000 2.368 129 S HA -0.169 4.298 4.470 -0.006 0.000 0.225 129 S C 1.949 176.380 174.600 -0.282 0.000 1.030 129 S CA 0.978 58.800 58.200 -0.631 0.000 0.999 129 S CB -0.652 62.042 63.200 -0.844 0.000 0.844 129 S HN 0.371 nan 8.310 nan 0.000 0.459 130 L N 1.329 122.453 121.223 -0.165 0.000 2.056 130 L HA 0.014 4.351 4.340 -0.006 0.000 0.207 130 L C 3.281 180.055 176.870 -0.160 0.000 1.078 130 L CA 1.172 55.925 54.840 -0.145 0.000 0.749 130 L CB -0.974 41.026 42.059 -0.099 0.000 0.901 130 L HN 0.483 nan 8.230 nan 0.000 0.433 131 A N 0.302 123.051 122.820 -0.118 0.000 1.877 131 A HA -0.255 4.062 4.320 -0.006 0.000 0.216 131 A C 2.419 179.952 177.584 -0.084 0.000 1.186 131 A CA 1.986 53.960 52.037 -0.106 0.000 0.620 131 A CB -0.489 18.483 19.000 -0.047 0.000 0.822 131 A HN 0.334 nan 8.150 nan 0.000 0.443 132 K N -0.537 119.836 120.400 -0.044 0.000 2.032 132 K HA -0.139 4.178 4.320 -0.006 0.000 0.209 132 K C 2.051 178.624 176.600 -0.045 0.000 1.048 132 K CA 1.605 57.888 56.287 -0.008 0.000 0.927 132 K CB -0.626 31.917 32.500 0.072 0.000 0.712 132 K HN 0.374 nan 8.250 nan 0.000 0.441 133 G N 1.589 110.337 108.800 -0.088 0.000 2.446 133 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.217 133 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.217 133 G C 1.549 176.386 174.900 -0.106 0.000 1.168 133 G CA 0.972 46.016 45.100 -0.094 0.000 0.771 133 G HN 0.249 nan 8.290 nan 0.000 0.551 134 L N 0.015 121.140 121.223 -0.163 0.000 2.046 134 L HA -0.077 4.260 4.340 -0.006 0.000 0.208 134 L C 3.014 179.819 176.870 -0.109 0.000 1.077 134 L CA 0.486 55.207 54.840 -0.199 0.000 0.747 134 L CB -0.483 41.333 42.059 -0.406 0.000 0.896 134 L HN 0.104 nan 8.230 nan 0.000 0.432 135 V N -0.223 119.644 119.914 -0.079 0.000 2.307 135 V HA -0.240 3.876 4.120 -0.006 0.000 0.245 135 V C 2.159 178.241 176.094 -0.020 0.000 1.045 135 V CA 1.751 64.032 62.300 -0.033 0.000 1.024 135 V CB -0.417 31.396 31.823 -0.015 0.000 0.651 135 V HN 0.461 nan 8.190 nan 0.000 0.449 136 E N 0.066 120.253 120.200 -0.021 0.000 2.481 136 E HA -0.077 4.269 4.350 -0.006 0.000 0.195 136 E C 1.833 178.426 176.600 -0.012 0.000 1.047 136 E CA 1.162 57.556 56.400 -0.010 0.000 0.867 136 E CB -0.042 29.658 29.700 0.001 0.000 0.858 136 E HN 0.784 nan 8.360 nan 0.000 0.513 137 T N -3.246 111.295 114.554 -0.023 0.000 3.069 137 T HA 0.286 4.632 4.350 -0.006 0.000 0.252 137 T C 1.468 176.160 174.700 -0.012 0.000 1.053 137 T CA 0.248 62.337 62.100 -0.018 0.000 0.964 137 T CB 0.671 69.523 68.868 -0.027 0.000 1.005 137 T HN 0.185 nan 8.240 nan 0.000 0.532 138 G N 0.949 109.743 108.800 -0.010 0.000 2.148 138 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.254 138 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.254 138 G C 1.033 175.939 174.900 0.009 0.000 0.981 138 G CA 0.027 45.127 45.100 0.000 0.000 0.670 138 G HN 1.056 nan 8.290 nan 0.000 0.528 139 A N -0.995 121.825 122.820 0.001 0.000 2.067 139 A HA 0.717 5.034 4.320 -0.006 0.000 0.217 139 A C 1.409 179.036 177.584 0.071 0.000 1.156 139 A CA 1.990 54.043 52.037 0.027 0.000 0.683 139 A CB -0.005 18.991 19.000 -0.007 0.000 0.808 139 A HN 2.304 nan 8.150 nan 0.000 0.455 140 A N -1.777 121.068 122.820 0.042 0.000 2.604 140 A HA 0.690 5.006 4.320 -0.006 0.000 0.295 140 A C 0.246 177.863 177.584 0.054 0.000 1.067 140 A CA -0.617 51.473 52.037 0.088 0.000 0.683 140 A CB 0.766 19.831 19.000 0.109 0.000 1.281 140 A HN 0.157 nan 8.150 nan 0.000 0.407 141 R N -0.392 120.151 120.500 0.071 0.000 2.335 141 R HA 0.231 4.568 4.340 -0.006 0.000 0.210 141 R C -0.232 176.105 176.300 0.061 0.000 0.892 141 R CA 0.723 56.853 56.100 0.051 0.000 1.048 141 R CB 0.880 31.205 30.300 0.041 0.000 1.067 141 R HN 0.630 nan 8.270 nan 0.000 0.524 142 C N 1.450 120.805 119.300 0.091 0.000 3.027 142 C HA 0.370 4.827 4.460 -0.006 0.000 0.350 142 C C -0.725 174.349 174.990 0.141 0.000 1.042 142 C CA -0.594 58.485 59.018 0.102 0.000 1.350 142 C CB 0.176 27.975 27.740 0.099 0.000 1.809 142 C HN -0.007 nan 8.230 nan 0.000 0.513 143 V N 6.138 126.127 119.914 0.124 0.000 2.406 143 V HA 0.330 4.447 4.120 -0.006 0.000 0.272 143 V C 0.180 176.366 176.094 0.153 0.000 1.043 143 V CA -0.344 62.048 62.300 0.155 0.000 0.915 143 V CB 1.371 33.238 31.823 0.073 0.000 0.988 143 V HN 0.716 nan 8.190 nan 0.000 0.466 144 L N 7.051 128.387 121.223 0.188 0.000 2.282 144 L HA 0.463 4.799 4.340 -0.006 0.000 0.287 144 L C -0.482 176.478 176.870 0.150 0.000 1.075 144 L CA -0.077 54.861 54.840 0.164 0.000 0.839 144 L CB 0.845 43.014 42.059 0.185 0.000 1.219 144 L HN 0.630 nan 8.230 nan 0.000 0.434 145 L N 6.571 127.872 121.223 0.129 0.000 2.261 145 L HA 0.497 4.833 4.340 -0.006 0.000 0.289 145 L C -1.100 175.857 176.870 0.145 0.000 1.059 145 L CA 0.109 55.027 54.840 0.130 0.000 0.816 145 L CB 0.553 42.669 42.059 0.096 0.000 1.191 145 L HN 0.526 nan 8.230 nan 0.000 0.431 146 L N 4.705 126.007 121.223 0.132 0.000 2.317 146 L HA 0.672 5.008 4.340 -0.006 0.000 0.281 146 L C 0.199 177.149 176.870 0.135 0.000 1.024 146 L CA -0.611 54.297 54.840 0.114 0.000 0.810 146 L CB 1.903 44.012 42.059 0.082 0.000 1.240 146 L HN 0.690 nan 8.230 nan 0.000 0.427 147 T N -0.133 114.499 114.554 0.131 0.000 2.856 147 T HA 0.898 5.244 4.350 -0.006 0.000 0.283 147 T C -0.588 174.163 174.700 0.085 0.000 1.008 147 T CA -0.793 61.382 62.100 0.124 0.000 0.997 147 T CB 2.261 71.213 68.868 0.141 0.000 0.992 147 T HN 0.822 nan 8.240 nan 0.000 0.454 148 A N 2.353 125.222 122.820 0.081 0.000 2.532 148 A HA 0.663 4.980 4.320 -0.006 0.000 0.296 148 A C -1.701 175.926 177.584 0.073 0.000 1.058 148 A CA -0.838 51.242 52.037 0.070 0.000 0.729 148 A CB 1.381 20.423 19.000 0.071 0.000 1.285 148 A HN 0.827 nan 8.150 nan 0.000 0.396 149 D N 1.358 121.794 120.400 0.060 0.000 2.756 149 D HA 0.620 5.257 4.640 -0.006 0.000 0.226 149 D C -0.693 175.640 176.300 0.055 0.000 1.186 149 D CA 0.143 54.191 54.000 0.080 0.000 0.845 149 D CB 2.316 43.146 40.800 0.049 0.000 1.610 149 D HN 0.659 nan 8.370 nan 0.000 0.465 150 T N -0.697 113.886 114.554 0.049 0.000 3.504 150 T HA 0.151 4.497 4.350 -0.006 0.000 0.286 150 T C 0.591 175.182 174.700 -0.183 0.000 1.530 150 T CA -0.506 61.570 62.100 -0.040 0.000 1.652 150 T CB -0.473 68.354 68.868 -0.069 0.000 0.895 150 T HN 0.156 nan 8.240 nan 0.000 0.674 151 Y N 2.285 122.374 120.300 -0.352 0.000 2.315 151 Y HA -0.164 4.385 4.550 -0.003 0.000 0.288 151 Y C 2.856 178.446 175.900 -0.517 0.000 1.154 151 Y CA 1.183 58.946 58.100 -0.560 0.000 1.229 151 Y CB -0.551 37.647 38.460 -0.438 0.000 0.980 151 Y HN 0.743 nan 8.280 nan 0.000 0.540 152 S N -0.279 115.341 115.700 -0.132 0.000 2.402 152 S HA -0.251 4.215 4.470 -0.006 0.000 0.233 152 S C 1.813 176.318 174.600 -0.158 0.000 1.030 152 S CA 1.406 59.556 58.200 -0.083 0.000 1.003 152 S CB -0.422 62.759 63.200 -0.031 0.000 0.813 152 S HN 0.480 nan 8.310 nan 0.000 0.477 153 K N 0.440 120.648 120.400 -0.320 0.000 2.365 153 K HA -0.027 4.290 4.320 -0.006 0.000 0.199 153 K C 0.554 177.042 176.600 -0.186 0.000 1.045 153 K CA 1.189 57.322 56.287 -0.256 0.000 0.962 153 K CB -0.180 32.166 32.500 -0.257 0.000 0.759 153 K HN 0.892 nan 8.250 nan 0.000 0.469 154 Y N -1.117 119.157 120.300 -0.044 0.000 2.719 154 Y HA 0.377 4.925 4.550 -0.003 0.000 0.251 154 Y C -0.205 175.758 175.900 0.105 0.000 1.159 154 Y CA -0.961 57.111 58.100 -0.047 0.000 1.166 154 Y CB -0.514 37.846 38.460 -0.167 0.000 1.219 154 Y HN -0.249 nan 8.280 nan 0.000 0.551 155 L N 2.436 123.784 121.223 0.208 0.000 2.276 155 L HA 0.272 4.608 4.340 -0.006 0.000 0.286 155 L C 0.493 177.508 176.870 0.242 0.000 1.061 155 L CA -0.638 54.344 54.840 0.236 0.000 0.807 155 L CB 0.622 42.778 42.059 0.161 0.000 1.177 155 L HN 0.328 nan 8.230 nan 0.000 0.429 156 H N 6.275 125.359 119.070 0.023 0.000 2.848 156 H HA 0.065 4.617 4.556 -0.006 0.000 0.341 156 H C -1.639 173.652 175.328 -0.062 0.000 1.060 156 H CA -1.233 54.643 56.048 -0.287 0.000 1.444 156 H CB 1.751 31.203 29.762 -0.515 0.000 1.446 156 H HN 0.400 nan 8.280 nan 0.000 0.583 157 P HA -0.138 nan 4.420 nan 0.000 0.218 157 P C 1.034 178.464 177.300 0.218 0.000 1.146 157 P CA 1.147 64.236 63.100 -0.019 0.000 0.813 157 P CB 0.323 31.947 31.700 -0.128 0.000 0.778 158 L N -1.001 120.459 121.223 0.395 0.000 2.818 158 L HA 0.252 4.588 4.340 -0.006 0.000 0.243 158 L C 0.623 177.540 176.870 0.079 0.000 1.185 158 L CA -0.162 54.868 54.840 0.317 0.000 0.988 158 L CB -0.183 42.035 42.059 0.265 0.000 1.292 158 L HN -0.204 nan 8.230 nan 0.000 0.519 159 D N 1.059 121.513 120.400 0.090 0.000 2.494 159 D HA 0.088 4.725 4.640 -0.006 0.000 0.217 159 D C 1.042 177.245 176.300 -0.162 0.000 1.153 159 D CA 0.009 53.983 54.000 -0.043 0.000 0.954 159 D CB 0.782 41.609 40.800 0.046 0.000 1.034 159 D HN 0.125 nan 8.370 nan 0.000 0.518 160 K N 0.507 120.620 120.400 -0.479 0.000 2.147 160 K HA -0.129 4.188 4.320 -0.006 0.000 0.205 160 K C 1.948 178.189 176.600 -0.599 0.000 1.049 160 K CA 1.105 56.888 56.287 -0.840 0.000 0.936 160 K CB -0.037 31.606 32.500 -1.427 0.000 0.722 160 K HN 0.314 nan 8.250 nan 0.000 0.446 161 S N 0.955 116.411 115.700 -0.407 0.000 2.440 161 S HA -0.113 4.354 4.470 -0.006 0.000 0.238 161 S C 2.061 176.573 174.600 -0.146 0.000 1.010 161 S CA 1.283 59.319 58.200 -0.272 0.000 0.972 161 S CB -0.534 62.594 63.200 -0.119 0.000 0.774 161 S HN 0.251 nan 8.310 nan 0.000 0.501 162 V N -2.247 117.644 119.914 -0.038 0.000 3.455 162 V HA 0.381 4.497 4.120 -0.006 0.000 0.250 162 V C 2.259 178.463 176.094 0.183 0.000 1.230 162 V CA -0.035 62.365 62.300 0.167 0.000 1.105 162 V CB -0.643 31.407 31.823 0.379 0.000 0.850 162 V HN 0.231 nan 8.190 nan 0.000 0.461 163 R N 1.852 122.407 120.500 0.092 0.000 2.148 163 R HA -0.046 4.291 4.340 -0.006 0.000 0.223 163 R C 2.401 178.730 176.300 0.049 0.000 1.088 163 R CA 1.791 57.961 56.100 0.117 0.000 0.985 163 R CB -0.521 29.875 30.300 0.159 0.000 0.880 163 R HN 0.790 nan 8.270 nan 0.000 0.451 164 T N -1.280 113.240 114.554 -0.056 0.000 2.995 164 T HA -0.052 4.295 4.350 -0.006 0.000 0.269 164 T C 1.693 176.333 174.700 -0.100 0.000 1.091 164 T CA 0.569 62.617 62.100 -0.086 0.000 1.128 164 T CB 0.063 68.808 68.868 -0.206 0.000 0.891 164 T HN 0.038 nan 8.240 nan 0.000 0.492 165 L N -0.816 120.312 121.223 -0.159 0.000 2.262 165 L HA 0.494 4.830 4.340 -0.006 0.000 0.197 165 L C -0.016 176.664 176.870 -0.316 0.000 1.073 165 L CA 0.538 55.183 54.840 -0.325 0.000 0.800 165 L CB -0.114 41.582 42.059 -0.605 0.000 0.987 165 L HN 0.171 nan 8.230 nan 0.000 0.470 166 F N -0.090 119.876 119.950 0.026 0.000 2.412 166 F HA 0.548 5.073 4.527 -0.005 0.000 0.348 166 F C 0.958 176.762 175.800 0.006 0.000 1.102 166 F CA -0.217 57.797 58.000 0.023 0.000 1.196 166 F CB 0.587 39.647 39.000 0.100 0.000 1.144 166 F HN 0.018 nan 8.300 nan 0.000 0.541 167 G N 1.497 110.407 108.800 0.185 0.000 2.498 167 G HA2 0.513 4.469 3.960 -0.006 0.000 0.312 167 G HA3 0.513 4.469 3.960 -0.006 0.000 0.312 167 G C -1.599 173.344 174.900 0.072 0.000 1.230 167 G CA -0.774 44.382 45.100 0.093 0.000 0.968 167 G HN 0.405 nan 8.290 nan 0.000 0.481 168 D N -0.754 119.668 120.400 0.037 0.000 2.229 168 D HA 0.714 5.351 4.640 -0.006 0.000 0.249 168 D C 0.572 176.874 176.300 0.004 0.000 1.027 168 D CA 0.440 54.451 54.000 0.018 0.000 0.923 168 D CB 1.830 42.636 40.800 0.011 0.000 1.174 168 D HN 0.808 nan 8.370 nan 0.000 0.443 169 G N -1.322 107.485 108.800 0.012 0.000 2.328 169 G HA2 0.629 4.586 3.960 -0.006 0.000 0.295 169 G HA3 0.629 4.586 3.960 -0.006 0.000 0.295 169 G C -1.959 172.964 174.900 0.040 0.000 1.413 169 G CA -0.132 44.974 45.100 0.010 0.000 0.817 169 G HN 0.637 nan 8.290 nan 0.000 0.546 170 A N -0.877 121.977 122.820 0.055 0.000 2.609 170 A HA 1.053 5.369 4.320 -0.006 0.000 0.291 170 A C -0.164 177.448 177.584 0.047 0.000 1.096 170 A CA 0.335 52.411 52.037 0.066 0.000 0.684 170 A CB 1.534 20.594 19.000 0.100 0.000 1.282 170 A HN 2.460 nan 8.150 nan 0.000 0.412 171 S N -0.652 115.070 115.700 0.037 0.000 2.607 171 S HA 0.898 5.365 4.470 -0.006 0.000 0.273 171 S C -0.734 173.886 174.600 0.032 0.000 1.148 171 S CA -0.082 58.130 58.200 0.020 0.000 0.833 171 S CB 1.639 64.828 63.200 -0.018 0.000 1.130 171 S HN 2.428 nan 8.310 nan 0.000 0.470 172 A N 1.224 124.051 122.820 0.013 0.000 2.359 172 A HA 0.794 5.110 4.320 -0.006 0.000 0.303 172 A C -0.494 177.124 177.584 0.056 0.000 1.066 172 A CA -0.663 51.378 52.037 0.006 0.000 0.730 172 A CB 1.468 20.398 19.000 -0.118 0.000 1.211 172 A HN 0.822 nan 8.150 nan 0.000 0.439 173 T N 1.734 116.361 114.554 0.122 0.000 2.824 173 T HA 0.657 5.003 4.350 -0.006 0.000 0.282 173 T C -0.093 174.682 174.700 0.124 0.000 0.993 173 T CA -0.029 62.168 62.100 0.161 0.000 0.967 173 T CB 1.642 70.680 68.868 0.284 0.000 0.960 173 T HN 1.194 nan 8.240 nan 0.000 0.441 174 A N 2.922 125.811 122.820 0.114 0.000 2.249 174 A HA 0.667 4.984 4.320 -0.006 0.000 0.314 174 A C -0.258 177.379 177.584 0.089 0.000 1.290 174 A CA -0.552 51.551 52.037 0.110 0.000 0.893 174 A CB 0.289 19.359 19.000 0.118 0.000 1.165 174 A HN 0.686 nan 8.150 nan 0.000 0.530 175 V N 5.227 125.188 119.914 0.079 0.000 2.347 175 V HA 0.450 4.566 4.120 -0.006 0.000 0.280 175 V C 0.112 176.235 176.094 0.047 0.000 1.021 175 V CA -0.147 62.185 62.300 0.053 0.000 0.847 175 V CB 0.460 32.306 31.823 0.038 0.000 0.990 175 V HN 0.806 nan 8.190 nan 0.000 0.444 176 I N 1.919 122.509 120.570 0.033 0.000 2.957 176 I HA 0.983 5.149 4.170 -0.006 0.000 0.310 176 I C 0.257 176.383 176.117 0.016 0.000 1.063 176 I CA -1.095 60.223 61.300 0.030 0.000 1.033 176 I CB 2.089 40.106 38.000 0.028 0.000 1.230 176 I HN 0.519 nan 8.210 nan 0.000 0.447 177 A N 2.636 125.466 122.820 0.016 0.000 2.409 177 A HA 0.509 4.826 4.320 -0.006 0.000 0.267 177 A C -0.307 177.279 177.584 0.003 0.000 1.127 177 A CA 0.085 52.127 52.037 0.009 0.000 0.795 177 A CB 0.136 19.142 19.000 0.011 0.000 1.061 177 A HN 0.780 nan 8.150 nan 0.000 0.502 178 E N 0.348 120.547 120.200 -0.002 0.000 2.288 178 E HA 0.564 4.910 4.350 -0.006 0.000 0.268 178 E C -0.055 176.541 176.600 -0.007 0.000 0.885 178 E CA -0.113 56.282 56.400 -0.008 0.000 0.767 178 E CB 1.178 30.868 29.700 -0.017 0.000 1.220 178 E HN 0.951 nan 8.360 nan 0.000 0.427 179 H N 0.595 119.660 119.070 -0.008 0.000 2.580 179 H HA 0.776 5.329 4.556 -0.006 0.000 0.322 179 H C 0.411 175.733 175.328 -0.009 0.000 1.082 179 H CA -0.254 55.790 56.048 -0.007 0.000 1.383 179 H CB 1.309 31.067 29.762 -0.006 0.000 1.450 179 H HN 0.836 nan 8.280 nan 0.000 0.505 180 G N -0.851 107.945 108.800 -0.007 0.000 2.340 180 G HA2 0.523 4.479 3.960 -0.006 0.000 0.300 180 G HA3 0.523 4.479 3.960 -0.006 0.000 0.300 180 G C -0.399 174.498 174.900 -0.006 0.000 1.488 180 G CA 0.271 45.366 45.100 -0.008 0.000 0.878 180 G HN 1.239 nan 8.290 nan 0.000 0.618 181 E N -0.545 119.652 120.200 -0.006 0.000 2.663 181 E HA 0.634 4.981 4.350 -0.006 0.000 0.240 181 E C -0.323 176.274 176.600 -0.005 0.000 1.227 181 E CA -0.185 56.213 56.400 -0.004 0.000 1.528 181 E CB 0.853 30.550 29.700 -0.003 0.000 1.472 181 E HN 1.363 nan 8.360 nan 0.000 0.433 182 L N -0.753 120.466 121.223 -0.006 0.000 2.526 182 L HA 0.376 4.713 4.340 -0.006 0.000 0.263 182 L C -0.690 176.175 176.870 -0.008 0.000 0.943 182 L CA -0.535 54.300 54.840 -0.008 0.000 0.859 182 L CB 2.659 44.711 42.059 -0.011 0.000 1.313 182 L HN 0.227 nan 8.230 nan 0.000 0.406 183 E N 3.949 124.145 120.200 -0.008 0.000 2.166 183 E HA 0.147 4.494 4.350 -0.006 0.000 0.279 183 E C 0.197 176.789 176.600 -0.013 0.000 1.095 183 E CA -0.203 56.194 56.400 -0.005 0.000 0.888 183 E CB 0.621 30.318 29.700 -0.005 0.000 1.041 183 E HN 0.484 nan 8.360 nan 0.000 0.414 184 R N 3.331 123.826 120.500 -0.008 0.000 2.173 184 R HA 0.226 4.563 4.340 -0.006 0.000 0.208 184 R C 0.342 176.637 176.300 -0.009 0.000 1.035 184 R CA 0.484 56.577 56.100 -0.011 0.000 1.004 184 R CB 0.293 30.584 30.300 -0.016 0.000 0.917 184 R HN 0.525 nan 8.270 nan 0.000 0.462 185 I N 0.117 120.687 120.570 -0.000 0.000 2.478 185 I HA 0.418 4.584 4.170 -0.006 0.000 0.287 185 I C -0.029 176.072 176.117 -0.026 0.000 1.042 185 I CA -0.491 60.802 61.300 -0.012 0.000 1.067 185 I CB 2.241 40.285 38.000 0.073 0.000 1.233 185 I HN 0.220 nan 8.210 nan 0.000 0.431 186 G N 6.612 115.267 108.800 -0.241 0.000 2.497 186 G HA2 -0.031 3.926 3.960 -0.006 0.000 0.686 186 G HA3 -0.031 3.926 3.960 -0.006 0.000 0.686 186 G C -3.310 171.472 174.900 -0.196 0.000 1.288 186 G CA -1.094 43.836 45.100 -0.284 0.000 0.899 186 G HN 0.387 nan 8.290 nan 0.000 0.608 187 P HA 0.682 nan 4.420 nan 0.000 0.279 187 P C -0.632 176.468 177.300 -0.334 0.000 1.282 187 P CA -0.293 62.745 63.100 -0.104 0.000 0.788 187 P CB 0.548 32.222 31.700 -0.043 0.000 1.139 188 F N -1.300 118.507 119.950 -0.238 0.000 2.561 188 F HA 0.440 4.963 4.527 -0.006 0.000 0.321 188 F C 0.307 175.766 175.800 -0.569 0.000 1.065 188 F CA -0.713 57.000 58.000 -0.478 0.000 0.934 188 F CB 2.020 40.571 39.000 -0.749 0.000 1.215 188 F HN 0.081 nan 8.300 nan 0.000 0.471 189 V N -0.310 119.336 119.914 -0.447 0.000 2.769 189 V HA 0.707 4.824 4.120 -0.006 0.000 0.312 189 V C -1.272 174.450 176.094 -0.620 0.000 1.061 189 V CA -0.984 61.070 62.300 -0.411 0.000 0.931 189 V CB 1.786 33.535 31.823 -0.124 0.000 1.010 189 V HN 0.557 nan 8.190 nan 0.000 0.433 190 F N 1.211 121.099 119.950 -0.104 0.000 2.593 190 F HA 0.987 5.511 4.527 -0.005 0.000 0.320 190 F C 0.702 176.234 175.800 -0.447 0.000 1.060 190 F CA -0.362 57.483 58.000 -0.258 0.000 0.940 190 F CB 2.572 41.473 39.000 -0.165 0.000 1.268 190 F HN 0.990 nan 8.300 nan 0.000 0.475 191 G N -0.018 108.423 108.800 -0.598 0.000 2.746 191 G HA2 0.607 4.563 3.960 -0.006 0.000 0.297 191 G HA3 0.607 4.563 3.960 -0.006 0.000 0.297 191 G C -1.817 172.486 174.900 -0.995 0.000 1.426 191 G CA -0.771 43.430 45.100 -1.498 0.000 0.989 191 G HN 0.560 nan 8.290 nan 0.000 0.520 192 T N 0.873 115.061 114.554 -0.610 0.000 3.032 192 T HA 0.530 4.877 4.350 -0.006 0.000 0.312 192 T C -1.847 172.946 174.700 0.155 0.000 1.078 192 T CA -0.516 61.530 62.100 -0.089 0.000 1.028 192 T CB 2.065 70.910 68.868 -0.037 0.000 1.091 192 T HN 0.510 nan 8.240 nan 0.000 0.457 193 D N 1.597 122.213 120.400 0.360 0.000 2.330 193 D HA 0.347 4.984 4.640 -0.006 0.000 0.249 193 D C 1.255 177.623 176.300 0.113 0.000 1.306 193 D CA -0.454 53.736 54.000 0.316 0.000 0.956 193 D CB 0.723 41.843 40.800 0.533 0.000 1.261 193 D HN 0.668 nan 8.370 nan 0.000 0.544 194 G N 2.224 111.048 108.800 0.040 0.000 2.535 194 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.218 194 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.218 194 G C 1.396 176.234 174.900 -0.103 0.000 1.122 194 G CA 0.233 45.309 45.100 -0.040 0.000 0.769 194 G HN 0.420 nan 8.290 nan 0.000 0.549 195 R N -0.061 120.387 120.500 -0.086 0.000 2.193 195 R HA -0.029 4.308 4.340 -0.006 0.000 0.229 195 R C 2.588 178.716 176.300 -0.286 0.000 1.110 195 R CA 0.775 56.806 56.100 -0.114 0.000 0.988 195 R CB -0.174 30.108 30.300 -0.029 0.000 0.871 195 R HN 0.307 nan 8.270 nan 0.000 0.458 196 G N 0.241 108.671 108.800 -0.617 0.000 2.920 196 G HA2 -0.017 3.940 3.960 -0.006 0.000 0.208 196 G HA3 -0.017 3.940 3.960 -0.006 0.000 0.208 196 G C 1.415 175.863 174.900 -0.753 0.000 1.159 196 G CA 0.427 44.698 45.100 -1.382 0.000 0.784 196 G HN 0.313 nan 8.290 nan 0.000 0.535 197 A N 2.138 124.734 122.820 -0.373 0.000 1.903 197 A HA -0.060 4.257 4.320 -0.006 0.000 0.219 197 A C 0.627 178.152 177.584 -0.098 0.000 1.191 197 A CA 1.858 53.789 52.037 -0.178 0.000 0.638 197 A CB -1.172 17.763 19.000 -0.108 0.000 0.823 197 A HN 0.358 nan 8.150 nan 0.000 0.451 198 P HA -0.049 nan 4.420 nan 0.000 0.230 198 P C 0.528 177.914 177.300 0.144 0.000 1.158 198 P CA 0.854 63.969 63.100 0.026 0.000 0.769 198 P CB -0.096 31.609 31.700 0.009 0.000 0.807 199 N N -1.070 117.662 118.700 0.054 0.000 2.422 199 N HA 0.064 4.800 4.740 -0.006 0.000 0.181 199 N C -0.002 175.541 175.510 0.056 0.000 1.080 199 N CA 0.441 53.555 53.050 0.106 0.000 0.893 199 N CB 0.225 38.788 38.487 0.126 0.000 0.973 199 N HN 0.111 nan 8.380 nan 0.000 0.456 200 L N 0.957 122.225 121.223 0.075 0.000 2.620 200 L HA 0.527 4.863 4.340 -0.006 0.000 0.261 200 L C -1.567 175.337 176.870 0.056 0.000 0.978 200 L CA -0.383 54.506 54.840 0.081 0.000 0.897 200 L CB 1.149 43.309 42.059 0.168 0.000 1.207 200 L HN -0.092 nan 8.230 nan 0.000 0.425 201 I N 3.587 124.186 120.570 0.048 0.000 2.787 201 I HA 0.518 4.684 4.170 -0.006 0.000 0.294 201 I C -1.461 174.624 176.117 -0.054 0.000 1.365 201 I CA -0.595 60.703 61.300 -0.003 0.000 1.029 201 I CB 2.403 40.425 38.000 0.037 0.000 1.313 201 I HN 0.152 nan 8.210 nan 0.000 0.431 202 V N 7.837 127.645 119.914 -0.176 0.000 2.294 202 V HA 0.260 4.377 4.120 -0.006 0.000 0.272 202 V C 0.886 176.885 176.094 -0.158 0.000 1.027 202 V CA -0.348 61.817 62.300 -0.226 0.000 0.823 202 V CB 0.975 32.503 31.823 -0.492 0.000 1.030 202 V HN 0.801 nan 8.190 nan 0.000 0.457 203 K N 3.724 124.070 120.400 -0.091 0.000 2.062 203 K HA 0.117 4.434 4.320 -0.006 0.000 0.205 203 K C 0.879 177.424 176.600 -0.092 0.000 1.051 203 K CA 1.242 57.484 56.287 -0.075 0.000 0.941 203 K CB 0.182 32.650 32.500 -0.053 0.000 0.719 203 K HN 0.742 nan 8.250 nan 0.000 0.440 204 A N -0.909 121.852 122.820 -0.099 0.000 2.325 204 A HA 0.573 4.890 4.320 -0.006 0.000 0.333 204 A C 0.491 177.987 177.584 -0.146 0.000 1.155 204 A CA -0.010 51.963 52.037 -0.105 0.000 0.814 204 A CB 1.483 20.439 19.000 -0.074 0.000 1.206 204 A HN 0.454 nan 8.150 nan 0.000 0.482 205 G N -0.083 108.617 108.800 -0.166 0.000 2.480 205 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.193 205 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.193 205 G C 0.259 174.979 174.900 -0.299 0.000 1.004 205 G CA 0.225 45.204 45.100 -0.201 0.000 0.696 205 G HN 0.616 nan 8.290 nan 0.000 0.478 206 L N -1.327 119.697 121.223 -0.332 0.000 2.760 206 L HA 0.651 4.987 4.340 -0.006 0.000 0.213 206 L C 1.449 177.949 176.870 -0.617 0.000 2.003 206 L CA -0.640 53.851 54.840 -0.582 0.000 2.737 206 L CB 0.095 41.960 42.059 -0.323 0.000 2.794 206 L HN -0.013 nan 8.230 nan 0.000 0.633 207 F N -0.496 119.435 119.950 -0.032 0.000 2.714 207 F HA 0.130 4.651 4.527 -0.009 0.000 0.294 207 F C 2.281 178.065 175.800 -0.027 0.000 1.120 207 F CA -0.044 57.941 58.000 -0.025 0.000 1.398 207 F CB -0.234 38.753 39.000 -0.021 0.000 1.120 207 F HN 0.213 nan 8.300 nan 0.000 0.589 208 R N 1.555 122.104 120.500 0.080 0.000 2.075 208 R HA -0.059 4.278 4.340 -0.006 0.000 0.232 208 R C 0.251 176.551 176.300 0.000 0.000 1.126 208 R CA 1.431 57.551 56.100 0.034 0.000 0.963 208 R CB -0.172 30.133 30.300 0.008 0.000 0.858 208 R HN 0.273 nan 8.270 nan 0.000 0.435 209 E N 0.344 120.522 120.200 -0.036 0.000 2.621 209 E HA 0.298 4.645 4.350 -0.006 0.000 0.263 209 E C -2.564 173.988 176.600 -0.081 0.000 1.033 209 E CA -2.482 53.889 56.400 -0.047 0.000 0.778 209 E CB 1.227 30.899 29.700 -0.047 0.000 1.426 209 E HN 0.060 nan 8.360 nan 0.000 0.394 210 P HA -0.026 nan 4.420 nan 0.000 0.268 210 P C -0.758 176.496 177.300 -0.076 0.000 1.208 210 P CA 0.014 63.053 63.100 -0.103 0.000 0.777 210 P CB 0.542 32.204 31.700 -0.063 0.000 0.875 211 K N 1.208 121.557 120.400 -0.085 0.000 2.485 211 K HA 0.284 4.600 4.320 -0.006 0.000 0.277 211 K C 0.598 177.176 176.600 -0.037 0.000 0.990 211 K CA 0.428 56.678 56.287 -0.060 0.000 0.994 211 K CB 0.062 32.524 32.500 -0.064 0.000 0.906 211 K HN 0.602 nan 8.250 nan 0.000 0.488 212 S N 0.205 115.891 115.700 -0.023 0.000 2.705 212 S HA 0.510 4.976 4.470 -0.006 0.000 0.280 212 S C 0.719 175.317 174.600 -0.003 0.000 1.174 212 S CA -0.433 57.760 58.200 -0.012 0.000 0.823 212 S CB 1.329 64.523 63.200 -0.009 0.000 1.162 212 S HN 0.498 nan 8.310 nan 0.000 0.487 213 A N 0.946 123.766 122.820 0.001 0.000 1.908 213 A HA -0.091 4.225 4.320 -0.006 0.000 0.218 213 A C 1.684 179.276 177.584 0.013 0.000 1.181 213 A CA 2.113 54.153 52.037 0.005 0.000 0.627 213 A CB -1.366 17.636 19.000 0.004 0.000 0.818 213 A HN 0.848 nan 8.150 nan 0.000 0.445 214 D N 0.086 120.497 120.400 0.018 0.000 2.123 214 D HA -0.141 4.496 4.640 -0.006 0.000 0.196 214 D C 2.412 178.743 176.300 0.051 0.000 0.992 214 D CA 1.961 55.983 54.000 0.038 0.000 0.833 214 D CB -0.381 40.436 40.800 0.028 0.000 0.954 214 D HN 0.603 nan 8.370 nan 0.000 0.455 215 S N 0.124 115.841 115.700 0.028 0.000 2.481 215 S HA 0.083 4.549 4.470 -0.006 0.000 0.231 215 S C 1.850 176.477 174.600 0.045 0.000 0.996 215 S CA 0.759 58.977 58.200 0.029 0.000 0.942 215 S CB 0.151 63.348 63.200 -0.005 0.000 0.768 215 S HN 0.215 nan 8.310 nan 0.000 0.520 216 A N 0.995 123.837 122.820 0.036 0.000 2.238 216 A HA 0.344 4.660 4.320 -0.006 0.000 0.210 216 A C 1.171 178.777 177.584 0.036 0.000 1.179 216 A CA -0.401 51.664 52.037 0.047 0.000 0.827 216 A CB -0.274 18.742 19.000 0.028 0.000 0.856 216 A HN 0.493 nan 8.150 nan 0.000 0.488 217 R N 1.508 122.009 120.500 0.002 0.000 2.442 217 R HA 0.171 4.507 4.340 -0.006 0.000 0.291 217 R C -0.719 175.438 176.300 -0.237 0.000 1.069 217 R CA 0.004 56.035 56.100 -0.115 0.000 1.022 217 R CB 0.264 30.490 30.300 -0.123 0.000 0.976 217 R HN 0.452 nan 8.270 nan 0.000 0.443 218 E N 3.240 123.275 120.200 -0.275 0.000 2.331 218 E HA 0.132 4.478 4.350 -0.006 0.000 0.272 218 E C -0.761 175.518 176.600 -0.534 0.000 1.036 218 E CA -0.196 56.036 56.400 -0.280 0.000 0.864 218 E CB 0.957 30.567 29.700 -0.149 0.000 1.035 218 E HN 0.524 nan 8.360 nan 0.000 0.408 219 H N 1.587 120.603 119.070 -0.090 0.000 2.759 219 H HA 0.195 4.744 4.556 -0.011 0.000 0.354 219 H C -0.904 174.368 175.328 -0.094 0.000 1.074 219 H CA -0.558 55.445 56.048 -0.075 0.000 1.226 219 H CB 1.743 31.467 29.762 -0.064 0.000 1.648 219 H HN 0.548 nan 8.280 nan 0.000 0.529 220 E N 2.948 123.172 120.200 0.040 0.000 2.174 220 E HA 0.117 4.463 4.350 -0.006 0.000 0.282 220 E C -0.662 175.952 176.600 0.023 0.000 0.992 220 E CA -0.747 55.655 56.400 0.003 0.000 0.803 220 E CB 0.924 30.620 29.700 -0.006 0.000 1.090 220 E HN 0.621 nan 8.360 nan 0.000 0.396 221 D N 3.059 123.469 120.400 0.017 0.000 2.433 221 D HA 0.145 4.782 4.640 -0.006 0.000 0.255 221 D C 0.752 177.068 176.300 0.026 0.000 1.226 221 D CA -0.192 53.823 54.000 0.026 0.000 1.015 221 D CB 0.746 41.574 40.800 0.046 0.000 1.091 221 D HN 0.345 nan 8.370 nan 0.000 0.527 222 A N -0.392 122.446 122.820 0.031 0.000 2.125 222 A HA -0.060 4.256 4.320 -0.006 0.000 0.219 222 A C 1.819 179.424 177.584 0.035 0.000 1.156 222 A CA 1.089 53.144 52.037 0.029 0.000 0.671 222 A CB -0.631 18.386 19.000 0.029 0.000 0.794 222 A HN 0.424 nan 8.150 nan 0.000 0.459 223 S N -1.787 113.939 115.700 0.043 0.000 2.556 223 S HA 0.383 4.849 4.470 -0.006 0.000 0.216 223 S C 1.363 175.995 174.600 0.052 0.000 0.970 223 S CA 0.630 58.865 58.200 0.057 0.000 0.912 223 S CB 0.246 63.491 63.200 0.074 0.000 0.790 223 S HN 1.514 nan 8.310 nan 0.000 0.504 224 G N 2.321 111.138 108.800 0.029 0.000 2.157 224 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.248 224 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.248 224 G C -0.240 174.646 174.900 -0.025 0.000 0.979 224 G CA -0.447 44.662 45.100 0.015 0.000 0.650 224 G HN 0.459 nan 8.290 nan 0.000 0.529 225 N N 0.251 118.930 118.700 -0.036 0.000 2.488 225 N HA 0.449 5.185 4.740 -0.006 0.000 0.274 225 N C 0.122 175.583 175.510 -0.080 0.000 1.111 225 N CA 0.089 53.093 53.050 -0.077 0.000 0.974 225 N CB 1.944 40.396 38.487 -0.059 0.000 1.089 225 N HN 0.143 nan 8.380 nan 0.000 0.465 226 V N 2.913 122.739 119.914 -0.148 0.000 2.483 226 V HA 0.610 4.727 4.120 -0.006 0.000 0.295 226 V C 0.420 176.196 176.094 -0.530 0.000 1.035 226 V CA -0.661 61.461 62.300 -0.298 0.000 0.896 226 V CB 1.463 33.082 31.823 -0.341 0.000 0.986 226 V HN 0.790 nan 8.190 nan 0.000 0.447 227 R N 1.843 122.077 120.500 -0.445 0.000 2.747 227 R HA 0.796 5.132 4.340 -0.006 0.000 0.272 227 R C -0.978 175.255 176.300 -0.113 0.000 1.032 227 R CA -0.614 55.269 56.100 -0.362 0.000 0.896 227 R CB 1.996 32.277 30.300 -0.033 0.000 1.253 227 R HN 0.650 nan 8.270 nan 0.000 0.461 228 T N -2.724 111.915 114.554 0.142 0.000 2.910 228 T HA 0.293 4.640 4.350 -0.006 0.000 0.287 228 T C 0.013 174.843 174.700 0.217 0.000 1.050 228 T CA -0.726 61.513 62.100 0.231 0.000 1.011 228 T CB 1.708 70.761 68.868 0.309 0.000 1.195 228 T HN 0.487 nan 8.240 nan 0.000 0.540 229 D N 0.190 120.669 120.400 0.133 0.000 2.350 229 D HA 0.001 4.637 4.640 -0.006 0.000 0.216 229 D C 1.422 177.734 176.300 0.020 0.000 0.968 229 D CA 0.844 54.877 54.000 0.056 0.000 0.894 229 D CB 0.137 40.947 40.800 0.016 0.000 0.909 229 D HN 0.726 nan 8.370 nan 0.000 0.520 230 E N -0.873 119.340 120.200 0.021 0.000 2.478 230 E HA 0.010 4.356 4.350 -0.006 0.000 0.194 230 E C 0.035 176.502 176.600 -0.221 0.000 1.045 230 E CA 0.173 56.502 56.400 -0.117 0.000 0.868 230 E CB 0.328 29.933 29.700 -0.158 0.000 0.885 230 E HN 0.400 nan 8.360 nan 0.000 0.505 231 H N -0.570 118.529 119.070 0.047 0.000 2.615 231 H HA 0.268 4.820 4.556 -0.007 0.000 0.346 231 H C -0.598 174.757 175.328 0.045 0.000 1.200 231 H CA -1.034 55.065 56.048 0.086 0.000 1.264 231 H CB 1.016 30.876 29.762 0.163 0.000 1.699 231 H HN -0.057 nan 8.280 nan 0.000 0.567 232 L N 2.076 123.415 121.223 0.193 0.000 2.490 232 L HA 0.047 4.383 4.340 -0.006 0.000 0.274 232 L C -1.064 175.922 176.870 0.193 0.000 1.201 232 L CA 0.237 55.131 54.840 0.090 0.000 0.869 232 L CB -0.321 41.770 42.059 0.054 0.000 1.123 232 L HN 0.555 nan 8.230 nan 0.000 0.484 233 Y N 6.463 126.786 120.300 0.038 0.000 2.364 233 Y HA 0.587 5.137 4.550 0.001 0.000 0.340 233 Y C -0.730 175.225 175.900 0.091 0.000 0.975 233 Y CA -1.185 56.952 58.100 0.060 0.000 1.089 233 Y CB 1.407 39.887 38.460 0.032 0.000 1.192 233 Y HN 0.717 nan 8.280 nan 0.000 0.454 234 M N 7.095 126.332 119.600 -0.605 0.000 2.197 234 M HA 0.356 4.832 4.480 -0.006 0.000 0.301 234 M C -1.573 174.304 176.300 -0.706 0.000 0.987 234 M CA -0.570 54.445 55.300 -0.476 0.000 0.921 234 M CB 0.951 33.543 32.600 -0.013 0.000 1.569 234 M HN 0.741 nan 8.290 nan 0.000 0.431 235 N N 3.467 121.821 118.700 -0.578 0.000 2.555 235 N HA 0.211 4.948 4.740 -0.006 0.000 0.244 235 N C 0.851 176.348 175.510 -0.021 0.000 1.114 235 N CA 0.344 53.264 53.050 -0.216 0.000 0.963 235 N CB 1.088 39.578 38.487 0.004 0.000 1.276 235 N HN 0.972 nan 8.380 nan 0.000 0.510 236 G N 2.573 111.368 108.800 -0.008 0.000 2.440 236 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.218 236 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.218 236 G C 1.361 176.313 174.900 0.086 0.000 1.154 236 G CA 1.009 46.139 45.100 0.050 0.000 0.767 236 G HN 0.632 nan 8.290 nan 0.000 0.552 237 A N 0.565 123.433 122.820 0.080 0.000 1.902 237 A HA -0.024 4.293 4.320 -0.006 0.000 0.217 237 A C 2.271 179.924 177.584 0.115 0.000 1.181 237 A CA 1.952 54.045 52.037 0.093 0.000 0.623 237 A CB -0.299 18.750 19.000 0.082 0.000 0.818 237 A HN 0.290 nan 8.150 nan 0.000 0.443 238 E N -0.135 120.147 120.200 0.136 0.000 2.047 238 E HA -0.105 4.242 4.350 -0.006 0.000 0.191 238 E C 2.250 178.985 176.600 0.226 0.000 0.987 238 E CA 1.325 57.839 56.400 0.191 0.000 0.799 238 E CB -0.648 29.185 29.700 0.222 0.000 0.752 238 E HN 0.381 nan 8.360 nan 0.000 0.449 239 V N 1.701 121.744 119.914 0.216 0.000 2.343 239 V HA -0.256 3.860 4.120 -0.006 0.000 0.247 239 V C 2.530 178.749 176.094 0.207 0.000 1.051 239 V CA 1.902 64.341 62.300 0.232 0.000 1.036 239 V CB -0.504 31.464 31.823 0.242 0.000 0.654 239 V HN 0.256 nan 8.190 nan 0.000 0.451 240 M N 0.089 119.780 119.600 0.152 0.000 2.086 240 M HA -0.150 4.326 4.480 -0.006 0.000 0.261 240 M C 2.173 178.490 176.300 0.029 0.000 1.067 240 M CA 2.207 57.569 55.300 0.103 0.000 1.116 240 M CB -0.290 32.388 32.600 0.129 0.000 1.348 240 M HN 0.323 nan 8.290 nan 0.000 0.407 241 A N 0.239 123.093 122.820 0.057 0.000 1.902 241 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 241 A C 1.945 179.511 177.584 -0.030 0.000 1.181 241 A CA 1.789 53.840 52.037 0.022 0.000 0.623 241 A CB -1.309 17.733 19.000 0.070 0.000 0.818 241 A HN 0.739 nan 8.150 nan 0.000 0.443 242 F N 1.639 121.491 119.950 -0.163 0.000 2.095 242 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 242 F C 2.365 177.934 175.800 -0.385 0.000 1.104 242 F CA 2.019 59.816 58.000 -0.338 0.000 1.232 242 F CB -0.676 37.888 39.000 -0.725 0.000 0.987 242 F HN 0.177 nan 8.300 nan 0.000 0.475 243 S N 1.245 116.503 115.700 -0.736 0.000 2.356 243 S HA -0.144 4.322 4.470 -0.006 0.000 0.223 243 S C 2.121 176.310 174.600 -0.684 0.000 1.032 243 S CA 1.570 59.244 58.200 -0.877 0.000 1.005 243 S CB -0.687 62.295 63.200 -0.363 0.000 0.867 243 S HN 0.437 nan 8.310 nan 0.000 0.449 244 L N 0.896 121.875 121.223 -0.407 0.000 2.141 244 L HA -0.101 4.236 4.340 -0.006 0.000 0.209 244 L C 2.668 179.350 176.870 -0.314 0.000 1.094 244 L CA 1.075 55.729 54.840 -0.311 0.000 0.763 244 L CB -0.527 41.418 42.059 -0.190 0.000 0.908 244 L HN 0.337 nan 8.230 nan 0.000 0.437 245 A N -0.697 121.923 122.820 -0.333 0.000 1.898 245 A HA -0.103 4.214 4.320 -0.006 0.000 0.214 245 A C 2.158 179.527 177.584 -0.359 0.000 1.183 245 A CA 1.145 53.019 52.037 -0.273 0.000 0.622 245 A CB -0.081 18.810 19.000 -0.181 0.000 0.824 245 A HN 0.304 nan 8.150 nan 0.000 0.444 246 E N -0.571 119.253 120.200 -0.627 0.000 2.290 246 E HA 0.058 4.405 4.350 -0.006 0.000 0.197 246 E C 2.126 178.353 176.600 -0.621 0.000 0.948 246 E CA 0.749 56.708 56.400 -0.735 0.000 0.895 246 E CB -0.340 28.505 29.700 -1.425 0.000 0.865 246 E HN 0.340 nan 8.360 nan 0.000 0.486 247 V N 2.145 121.645 119.914 -0.692 0.000 2.270 247 V HA -0.149 3.968 4.120 -0.006 0.000 0.245 247 V C -0.750 175.176 176.094 -0.280 0.000 1.043 247 V CA 1.873 63.853 62.300 -0.532 0.000 1.014 247 V CB -1.512 29.807 31.823 -0.841 0.000 0.645 247 V HN 0.140 nan 8.190 nan 0.000 0.447 248 P HA -0.149 nan 4.420 nan 0.000 0.217 248 P C 1.735 178.972 177.300 -0.105 0.000 1.150 248 P CA 1.331 64.331 63.100 -0.167 0.000 0.832 248 P CB -0.096 31.498 31.700 -0.177 0.000 0.787 249 R N 0.004 120.437 120.500 -0.110 0.000 2.083 249 R HA -0.138 4.199 4.340 -0.006 0.000 0.237 249 R C 2.078 178.391 176.300 0.021 0.000 1.137 249 R CA 1.796 57.872 56.100 -0.041 0.000 0.951 249 R CB -0.869 29.408 30.300 -0.038 0.000 0.851 249 R HN 0.068 nan 8.270 nan 0.000 0.434 250 A N 0.663 123.509 122.820 0.042 0.000 1.902 250 A HA -0.106 4.211 4.320 -0.006 0.000 0.217 250 A C 2.364 179.994 177.584 0.076 0.000 1.181 250 A CA 1.694 53.811 52.037 0.134 0.000 0.623 250 A CB -0.813 18.341 19.000 0.257 0.000 0.818 250 A HN 0.547 nan 8.150 nan 0.000 0.443 251 A N 0.100 122.947 122.820 0.046 0.000 1.908 251 A HA -0.204 4.112 4.320 -0.006 0.000 0.218 251 A C 1.771 179.390 177.584 0.060 0.000 1.181 251 A CA 2.015 54.093 52.037 0.070 0.000 0.627 251 A CB -0.637 18.407 19.000 0.074 0.000 0.818 251 A HN 0.464 nan 8.150 nan 0.000 0.445 252 D N -0.562 119.856 120.400 0.030 0.000 2.117 252 D HA -0.107 4.529 4.640 -0.006 0.000 0.198 252 D C 2.213 178.529 176.300 0.027 0.000 0.982 252 D CA 0.956 54.971 54.000 0.024 0.000 0.828 252 D CB -0.375 40.427 40.800 0.003 0.000 0.967 252 D HN 0.393 nan 8.370 nan 0.000 0.464 253 R N 0.031 120.551 120.500 0.033 0.000 2.083 253 R HA -0.141 4.196 4.340 -0.006 0.000 0.237 253 R C 2.268 178.578 176.300 0.016 0.000 1.137 253 R CA 0.689 56.809 56.100 0.033 0.000 0.951 253 R CB -0.672 29.660 30.300 0.054 0.000 0.851 253 R HN 0.193 nan 8.270 nan 0.000 0.434 254 L N 1.266 122.495 121.223 0.010 0.000 2.017 254 L HA -0.124 4.213 4.340 -0.006 0.000 0.208 254 L C 2.132 178.992 176.870 -0.018 0.000 1.073 254 L CA 1.557 56.385 54.840 -0.021 0.000 0.745 254 L CB -0.448 41.590 42.059 -0.036 0.000 0.894 254 L HN 0.108 nan 8.230 nan 0.000 0.432 255 L N -0.747 120.480 121.223 0.007 0.000 2.046 255 L HA -0.176 4.161 4.340 -0.006 0.000 0.208 255 L C 2.669 179.542 176.870 0.005 0.000 1.077 255 L CA 1.192 56.038 54.840 0.010 0.000 0.747 255 L CB -0.964 41.119 42.059 0.040 0.000 0.896 255 L HN 0.369 nan 8.230 nan 0.000 0.432 256 A N 0.131 122.957 122.820 0.010 0.000 1.902 256 A HA -0.230 4.086 4.320 -0.006 0.000 0.217 256 A C 2.226 179.813 177.584 0.005 0.000 1.181 256 A CA 1.796 53.838 52.037 0.009 0.000 0.623 256 A CB -0.729 18.279 19.000 0.013 0.000 0.818 256 A HN 0.345 nan 8.150 nan 0.000 0.443 257 L N -0.202 121.022 121.223 0.001 0.000 2.012 257 L HA -0.078 4.258 4.340 -0.006 0.000 0.210 257 L C 2.498 179.363 176.870 -0.008 0.000 1.073 257 L CA 2.481 57.320 54.840 -0.002 0.000 0.748 257 L CB -0.613 41.441 42.059 -0.009 0.000 0.891 257 L HN 0.296 nan 8.230 nan 0.000 0.431 258 A N -0.839 121.970 122.820 -0.018 0.000 2.119 258 A HA 0.260 4.577 4.320 -0.006 0.000 0.217 258 A C 1.798 179.373 177.584 -0.014 0.000 1.153 258 A CA 0.773 52.796 52.037 -0.023 0.000 0.692 258 A CB -1.134 17.842 19.000 -0.041 0.000 0.799 258 A HN 1.007 nan 8.150 nan 0.000 0.458 259 G N -0.505 108.291 108.800 -0.008 0.000 2.198 259 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.260 259 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.260 259 G C -0.062 174.835 174.900 -0.005 0.000 1.025 259 G CA 0.612 45.710 45.100 -0.003 0.000 0.769 259 G HN 0.751 nan 8.290 nan 0.000 0.507 260 E N 0.852 121.047 120.200 -0.008 0.000 2.167 260 E HA 0.557 4.904 4.350 -0.006 0.000 0.284 260 E C -2.009 174.592 176.600 0.001 0.000 1.016 260 E CA -2.132 54.262 56.400 -0.011 0.000 0.817 260 E CB 0.889 30.573 29.700 -0.026 0.000 1.080 260 E HN 0.168 nan 8.360 nan 0.000 0.397 261 P HA 0.030 nan 4.420 nan 0.000 0.264 261 P C 0.032 177.346 177.300 0.025 0.000 1.193 261 P CA 0.037 63.145 63.100 0.013 0.000 0.763 261 P CB 0.759 32.465 31.700 0.010 0.000 0.810 262 R N 3.474 124.003 120.500 0.048 0.000 2.127 262 R HA -0.191 4.145 4.340 -0.006 0.000 0.238 262 R C 1.787 178.148 176.300 0.101 0.000 1.134 262 R CA 1.780 57.938 56.100 0.097 0.000 0.975 262 R CB -0.082 30.281 30.300 0.106 0.000 0.865 262 R HN 0.621 nan 8.270 nan 0.000 0.447 263 E N -0.481 119.758 120.200 0.065 0.000 2.265 263 E HA -0.179 4.167 4.350 -0.006 0.000 0.196 263 E C 0.962 177.581 176.600 0.032 0.000 0.996 263 E CA 1.141 57.575 56.400 0.058 0.000 0.832 263 E CB -0.177 29.549 29.700 0.043 0.000 0.756 263 E HN 0.283 nan 8.360 nan 0.000 0.491 264 N N 0.665 119.370 118.700 0.007 0.000 2.459 264 N HA 0.010 4.747 4.740 -0.006 0.000 0.181 264 N C 0.046 175.516 175.510 -0.067 0.000 1.046 264 N CA 0.521 53.558 53.050 -0.022 0.000 0.904 264 N CB 0.063 38.534 38.487 -0.026 0.000 0.964 264 N HN 0.236 nan 8.380 nan 0.000 0.444 265 I N 1.702 122.206 120.570 -0.111 0.000 2.436 265 I HA 0.008 4.175 4.170 -0.006 0.000 0.289 265 I C 0.797 176.785 176.117 -0.216 0.000 1.083 265 I CA -0.029 61.099 61.300 -0.287 0.000 1.372 265 I CB 0.660 38.247 38.000 -0.688 0.000 1.408 265 I HN -0.037 nan 8.210 nan 0.000 0.516 266 D N 4.096 124.390 120.400 -0.177 0.000 2.162 266 D HA -0.026 4.610 4.640 -0.006 0.000 0.203 266 D C 0.420 176.658 176.300 -0.104 0.000 0.967 266 D CA 1.074 55.022 54.000 -0.087 0.000 0.840 266 D CB 0.565 41.335 40.800 -0.050 0.000 0.972 266 D HN 0.476 nan 8.370 nan 0.000 0.482 267 C N 0.313 119.485 119.300 -0.213 0.000 2.701 267 C HA 0.464 4.921 4.460 -0.006 0.000 0.336 267 C C -1.487 173.321 174.990 -0.303 0.000 1.123 267 C CA -0.926 57.993 59.018 -0.164 0.000 1.326 267 C CB -0.033 27.634 27.740 -0.121 0.000 1.833 267 C HN -0.010 nan 8.230 nan 0.000 0.473 268 F N 5.169 125.042 119.950 -0.128 0.000 2.313 268 F HA 0.438 4.961 4.527 -0.006 0.000 0.369 268 F C 0.356 175.961 175.800 -0.326 0.000 1.109 268 F CA -0.455 57.440 58.000 -0.174 0.000 1.132 268 F CB 1.252 40.185 39.000 -0.112 0.000 1.291 268 F HN 0.281 nan 8.300 nan 0.000 0.496 269 V N 5.739 125.586 119.914 -0.112 0.000 2.333 269 V HA 0.322 4.438 4.120 -0.006 0.000 0.274 269 V C -0.107 175.931 176.094 -0.092 0.000 1.028 269 V CA -0.556 61.650 62.300 -0.156 0.000 0.851 269 V CB 0.762 32.515 31.823 -0.118 0.000 1.000 269 V HN 0.433 nan 8.190 nan 0.000 0.456 270 L N 3.397 124.525 121.223 -0.158 0.000 2.334 270 L HA 0.503 4.839 4.340 -0.006 0.000 0.272 270 L C 0.262 177.147 176.870 0.026 0.000 1.020 270 L CA -0.689 54.177 54.840 0.043 0.000 0.812 270 L CB 0.955 43.064 42.059 0.083 0.000 1.264 270 L HN 0.745 nan 8.230 nan 0.000 0.439 271 H N 2.699 121.727 119.070 -0.070 0.000 3.167 271 H HA -0.035 4.518 4.556 -0.006 0.000 0.306 271 H C -0.410 174.802 175.328 -0.193 0.000 0.965 271 H CA 0.406 56.283 56.048 -0.285 0.000 1.408 271 H CB 0.534 29.860 29.762 -0.726 0.000 1.406 271 H HN 0.351 nan 8.280 nan 0.000 0.576 272 Q N 5.188 124.630 119.800 -0.596 0.000 3.181 272 Q HA 0.166 4.503 4.340 -0.006 0.000 0.293 272 Q C 1.152 176.807 176.000 -0.574 0.000 1.406 272 Q CA 0.407 55.955 55.803 -0.424 0.000 1.026 272 Q CB 0.430 29.037 28.738 -0.218 0.000 1.630 272 Q HN 0.831 nan 8.270 nan 0.000 0.553 273 A N 2.973 125.400 122.820 -0.655 0.000 1.877 273 A HA -0.155 4.161 4.320 -0.006 0.000 0.216 273 A C 0.754 178.227 177.584 -0.185 0.000 1.186 273 A CA 1.931 53.726 52.037 -0.404 0.000 0.620 273 A CB -0.107 18.842 19.000 -0.086 0.000 0.822 273 A HN 0.787 nan 8.150 nan 0.000 0.443 274 N N -5.337 113.310 118.700 -0.088 0.000 4.173 274 N HA 0.117 4.854 4.740 -0.006 0.000 0.218 274 N C -0.207 175.328 175.510 0.041 0.000 1.312 274 N CA -0.032 53.002 53.050 -0.028 0.000 0.834 274 N CB 0.325 38.808 38.487 -0.005 0.000 1.467 274 N HN 0.053 nan 8.380 nan 0.000 0.468 275 R N -0.661 119.873 120.500 0.057 0.000 2.081 275 R HA -0.015 4.322 4.340 -0.006 0.000 0.235 275 R C 1.252 177.610 176.300 0.097 0.000 1.131 275 R CA 1.550 57.693 56.100 0.071 0.000 0.960 275 R CB -0.404 29.932 30.300 0.060 0.000 0.856 275 R HN 0.551 nan 8.270 nan 0.000 0.436 276 F N 0.746 120.694 119.950 -0.003 0.000 2.102 276 F HA -0.221 4.303 4.527 -0.006 0.000 0.298 276 F C 2.279 178.076 175.800 -0.004 0.000 1.105 276 F CA 1.972 59.968 58.000 -0.005 0.000 1.239 276 F CB -0.248 38.754 39.000 0.004 0.000 0.991 276 F HN 0.052 nan 8.300 nan 0.000 0.474 277 M N 0.165 119.857 119.600 0.154 0.000 2.117 277 M HA -0.151 4.326 4.480 -0.006 0.000 0.262 277 M C 1.907 178.216 176.300 0.015 0.000 1.065 277 M CA 1.838 57.183 55.300 0.076 0.000 1.114 277 M CB -0.692 32.004 32.600 0.161 0.000 1.361 277 M HN 0.236 nan 8.290 nan 0.000 0.408 278 L N -0.450 120.817 121.223 0.073 0.000 2.093 278 L HA -0.216 4.121 4.340 -0.006 0.000 0.208 278 L C 1.965 178.813 176.870 -0.036 0.000 1.085 278 L CA 1.083 56.022 54.840 0.166 0.000 0.755 278 L CB -0.995 41.219 42.059 0.259 0.000 0.904 278 L HN 0.265 nan 8.230 nan 0.000 0.435 279 D N 0.218 120.535 120.400 -0.138 0.000 2.117 279 D HA -0.151 4.486 4.640 -0.006 0.000 0.197 279 D C 2.248 178.343 176.300 -0.342 0.000 0.987 279 D CA 1.506 55.346 54.000 -0.267 0.000 0.829 279 D CB -0.062 40.599 40.800 -0.232 0.000 0.961 279 D HN 0.296 nan 8.370 nan 0.000 0.460 280 A N 0.530 123.136 122.820 -0.357 0.000 1.902 280 A HA -0.120 4.197 4.320 -0.006 0.000 0.217 280 A C 2.387 179.803 177.584 -0.280 0.000 1.181 280 A CA 0.928 52.760 52.037 -0.342 0.000 0.623 280 A CB -0.747 18.032 19.000 -0.369 0.000 0.818 280 A HN 0.203 nan 8.150 nan 0.000 0.443 281 L N -1.308 119.771 121.223 -0.239 0.000 2.056 281 L HA -0.144 4.193 4.340 -0.006 0.000 0.207 281 L C 2.800 179.468 176.870 -0.337 0.000 1.078 281 L CA 1.574 56.286 54.840 -0.214 0.000 0.749 281 L CB -0.438 41.581 42.059 -0.067 0.000 0.901 281 L HN 0.423 nan 8.230 nan 0.000 0.433 282 R N 0.564 120.686 120.500 -0.631 0.000 2.083 282 R HA -0.197 4.140 4.340 -0.006 0.000 0.237 282 R C 2.313 178.292 176.300 -0.535 0.000 1.137 282 R CA 1.628 57.134 56.100 -0.991 0.000 0.951 282 R CB -0.023 29.432 30.300 -1.408 0.000 0.851 282 R HN 0.307 nan 8.270 nan 0.000 0.434 283 K N 0.237 120.395 120.400 -0.402 0.000 2.057 283 K HA -0.191 4.126 4.320 -0.006 0.000 0.207 283 K C 2.186 178.644 176.600 -0.237 0.000 1.049 283 K CA 1.552 57.669 56.287 -0.283 0.000 0.931 283 K CB -0.140 32.215 32.500 -0.242 0.000 0.714 283 K HN 0.117 nan 8.250 nan 0.000 0.440 284 K N 0.897 121.155 120.400 -0.237 0.000 2.097 284 K HA -0.055 4.262 4.320 -0.006 0.000 0.205 284 K C 1.874 178.357 176.600 -0.196 0.000 1.050 284 K CA 1.186 57.355 56.287 -0.196 0.000 0.938 284 K CB 0.090 32.475 32.500 -0.191 0.000 0.718 284 K HN 0.050 nan 8.250 nan 0.000 0.442 285 M N 0.568 120.026 119.600 -0.237 0.000 2.595 285 M HA 0.039 4.515 4.480 -0.006 0.000 0.248 285 M C -0.275 175.873 176.300 -0.254 0.000 1.119 285 M CA 0.639 55.792 55.300 -0.245 0.000 1.079 285 M CB 0.316 32.751 32.600 -0.275 0.000 1.472 285 M HN -0.013 nan 8.290 nan 0.000 0.501 286 K N 1.215 121.472 120.400 -0.238 0.000 3.150 286 K HA -0.165 4.151 4.320 -0.006 0.000 0.267 286 K C -0.960 175.516 176.600 -0.207 0.000 1.028 286 K CA 0.421 56.590 56.287 -0.196 0.000 0.753 286 K CB -2.049 30.368 32.500 -0.138 0.000 1.288 286 K HN 0.397 nan 8.250 nan 0.000 0.473 287 I N 1.535 121.940 120.570 -0.274 0.000 2.377 287 I HA 0.275 4.442 4.170 -0.006 0.000 0.293 287 I C -1.702 174.306 176.117 -0.182 0.000 0.987 287 I CA -2.545 58.609 61.300 -0.242 0.000 1.185 287 I CB 1.268 39.080 38.000 -0.314 0.000 1.341 287 I HN -0.088 nan 8.210 nan 0.000 0.455 288 P HA 0.075 nan 4.420 nan 0.000 0.269 288 P C 0.195 177.443 177.300 -0.087 0.000 1.209 288 P CA -0.062 62.987 63.100 -0.084 0.000 0.776 288 P CB 0.881 32.563 31.700 -0.030 0.000 0.876 289 E N 0.738 120.934 120.200 -0.006 0.000 2.130 289 E HA -0.246 4.100 4.350 -0.006 0.000 0.196 289 E C 1.768 178.426 176.600 0.097 0.000 0.998 289 E CA 1.195 57.623 56.400 0.046 0.000 0.806 289 E CB -0.336 29.394 29.700 0.050 0.000 0.738 289 E HN 0.662 nan 8.360 nan 0.000 0.459 290 H N 0.254 119.369 119.070 0.076 0.000 2.545 290 H HA 0.043 4.596 4.556 -0.006 0.000 0.282 290 H C 1.009 176.396 175.328 0.098 0.000 1.020 290 H CA 0.785 56.876 56.048 0.071 0.000 1.243 290 H CB 0.060 29.850 29.762 0.046 0.000 1.377 290 H HN 0.022 nan 8.280 nan 0.000 0.581 291 K N -0.337 119.898 120.400 -0.274 0.000 2.373 291 K HA 0.124 4.441 4.320 -0.006 0.000 0.202 291 K C -0.824 175.879 176.600 0.171 0.000 1.025 291 K CA -0.232 56.017 56.287 -0.063 0.000 1.115 291 K CB 0.619 33.089 32.500 -0.051 0.000 0.858 291 K HN 0.093 nan 8.250 nan 0.000 0.525 292 F N 3.083 123.025 119.950 -0.014 0.000 2.809 292 F HA 0.257 4.780 4.527 -0.006 0.000 0.369 292 F C -2.542 173.259 175.800 0.001 0.000 1.225 292 F CA -2.365 55.642 58.000 0.012 0.000 1.201 292 F CB 1.194 40.170 39.000 -0.040 0.000 1.527 292 F HN -0.146 nan 8.300 nan 0.000 0.565 293 P HA 0.163 nan 4.420 nan 0.000 0.271 293 P C -0.952 176.351 177.300 0.004 0.000 1.216 293 P CA 0.010 63.106 63.100 -0.006 0.000 0.771 293 P CB 2.007 33.668 31.700 -0.065 0.000 0.864 294 V N 5.339 125.284 119.914 0.053 0.000 2.380 294 V HA 0.239 4.356 4.120 -0.006 0.000 0.286 294 V C 0.769 176.870 176.094 0.011 0.000 1.015 294 V CA -0.159 62.167 62.300 0.044 0.000 0.834 294 V CB 1.060 32.935 31.823 0.087 0.000 1.009 294 V HN 0.467 nan 8.190 nan 0.000 0.428 295 L N 5.410 126.623 121.223 -0.017 0.000 3.439 295 L HA 0.265 4.602 4.340 -0.006 0.000 0.313 295 L C 1.177 178.034 176.870 -0.023 0.000 1.292 295 L CA 0.009 54.840 54.840 -0.015 0.000 1.020 295 L CB 0.720 42.764 42.059 -0.026 0.000 1.424 295 L HN 0.668 nan 8.230 nan 0.000 0.612 296 M N -1.979 117.597 119.600 -0.040 0.000 2.475 296 M HA 0.195 4.671 4.480 -0.006 0.000 0.261 296 M C 1.122 177.382 176.300 -0.067 0.000 1.177 296 M CA 0.589 55.858 55.300 -0.052 0.000 0.979 296 M CB -0.337 32.215 32.600 -0.080 0.000 1.482 296 M HN 0.215 nan 8.290 nan 0.000 0.484 297 E N 1.083 121.229 120.200 -0.089 0.000 2.118 297 E HA -0.206 4.140 4.350 -0.006 0.000 0.195 297 E C 0.896 177.279 176.600 -0.362 0.000 0.992 297 E CA 1.320 57.585 56.400 -0.226 0.000 0.804 297 E CB 0.072 29.603 29.700 -0.282 0.000 0.741 297 E HN 0.684 nan 8.360 nan 0.000 0.458 298 H N -2.124 116.934 119.070 -0.019 0.000 2.755 298 H HA 0.131 4.684 4.556 -0.006 0.000 0.273 298 H C 1.479 176.791 175.328 -0.027 0.000 1.055 298 H CA 0.692 56.728 56.048 -0.020 0.000 1.191 298 H CB 0.627 30.377 29.762 -0.020 0.000 1.536 298 H HN 0.379 nan 8.280 nan 0.000 0.529 299 C N -2.471 116.852 119.300 0.039 0.000 3.637 299 C HA 0.646 5.103 4.460 -0.006 0.000 0.439 299 C C 1.395 176.379 174.990 -0.011 0.000 1.443 299 C CA 0.171 59.195 59.018 0.010 0.000 2.037 299 C CB 0.522 28.260 27.740 -0.002 0.000 2.957 299 C HN 0.571 nan 8.230 nan 0.000 0.669 300 G N 2.141 110.920 108.800 -0.035 0.000 2.645 300 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.239 300 G HA3 -0.165 3.792 3.960 -0.006 0.000 0.239 300 G C -0.565 174.296 174.900 -0.064 0.000 1.331 300 G CA 0.112 45.178 45.100 -0.057 0.000 0.890 300 G HN 0.818 nan 8.290 nan 0.000 0.572 301 N N 1.130 119.775 118.700 -0.092 0.000 2.402 301 N HA 0.360 5.097 4.740 -0.006 0.000 0.252 301 N C 1.399 176.956 175.510 0.079 0.000 1.118 301 N CA 0.735 53.747 53.050 -0.063 0.000 0.945 301 N CB 0.476 38.835 38.487 -0.214 0.000 1.147 301 N HN 1.003 nan 8.380 nan 0.000 0.495 302 T N 0.222 114.803 114.554 0.045 0.000 3.223 302 T HA 0.236 4.582 4.350 -0.006 0.000 0.259 302 T C 1.148 175.840 174.700 -0.013 0.000 1.015 302 T CA -0.074 62.039 62.100 0.021 0.000 0.908 302 T CB -0.508 68.358 68.868 -0.003 0.000 1.054 302 T HN 0.241 nan 8.240 nan 0.000 0.567 303 V N 1.118 121.046 119.914 0.023 0.000 0.689 303 V HA -0.386 3.730 4.120 -0.006 0.000 0.092 303 V C 2.276 178.354 176.094 -0.026 0.000 0.796 303 V CA 1.823 64.076 62.300 -0.079 0.000 3.102 303 V CB -2.332 29.250 31.823 -0.403 0.000 0.199 303 V HN 0.722 nan 8.190 nan 0.000 0.110 304 S N -0.214 115.476 115.700 -0.016 0.000 2.469 304 S HA -0.103 4.364 4.470 -0.006 0.000 0.238 304 S C 1.410 176.037 174.600 0.046 0.000 0.998 304 S CA 1.839 60.069 58.200 0.050 0.000 0.957 304 S CB -0.206 63.055 63.200 0.100 0.000 0.764 304 S HN 0.856 nan 8.310 nan 0.000 0.514 305 S N 1.700 117.404 115.700 0.007 0.000 2.603 305 S HA 0.019 4.486 4.470 -0.006 0.000 0.220 305 S C 2.038 176.586 174.600 -0.086 0.000 0.967 305 S CA 0.803 58.977 58.200 -0.045 0.000 0.920 305 S CB -0.463 62.724 63.200 -0.022 0.000 0.773 305 S HN 0.923 nan 8.310 nan 0.000 0.529 306 T N 1.512 116.051 114.554 -0.024 0.000 2.684 306 T HA -0.049 4.297 4.350 -0.006 0.000 0.267 306 T C 1.714 176.351 174.700 -0.106 0.000 1.036 306 T CA 0.946 63.029 62.100 -0.029 0.000 1.148 306 T CB -0.643 68.269 68.868 0.073 0.000 0.863 306 T HN 0.286 nan 8.240 nan 0.000 0.436 307 L N 1.591 122.729 121.223 -0.143 0.000 2.005 307 L HA 0.020 4.357 4.340 -0.006 0.000 0.207 307 L C 0.028 176.667 176.870 -0.385 0.000 1.072 307 L CA 1.390 56.100 54.840 -0.218 0.000 0.744 307 L CB -1.463 40.530 42.059 -0.110 0.000 0.895 307 L HN 0.263 nan 8.230 nan 0.000 0.433 308 P HA -0.163 nan 4.420 nan 0.000 0.217 308 P C 1.939 179.095 177.300 -0.239 0.000 1.150 308 P CA 1.443 64.223 63.100 -0.534 0.000 0.832 308 P CB 0.076 31.398 31.700 -0.632 0.000 0.787 309 L N -0.514 120.593 121.223 -0.192 0.000 2.083 309 L HA -0.133 4.203 4.340 -0.006 0.000 0.209 309 L C 2.766 179.574 176.870 -0.104 0.000 1.083 309 L CA 1.545 56.318 54.840 -0.113 0.000 0.752 309 L CB -1.142 40.866 42.059 -0.085 0.000 0.899 309 L HN -0.054 nan 8.230 nan 0.000 0.433 310 A N 0.166 122.913 122.820 -0.122 0.000 1.902 310 A HA -0.167 4.150 4.320 -0.006 0.000 0.217 310 A C 2.233 179.746 177.584 -0.119 0.000 1.181 310 A CA 1.399 53.370 52.037 -0.109 0.000 0.623 310 A CB -0.702 18.228 19.000 -0.116 0.000 0.818 310 A HN 0.352 nan 8.150 nan 0.000 0.443 311 L N -0.802 120.333 121.223 -0.147 0.000 2.046 311 L HA -0.216 4.121 4.340 -0.006 0.000 0.208 311 L C 2.671 179.462 176.870 -0.131 0.000 1.077 311 L CA 1.859 56.596 54.840 -0.171 0.000 0.747 311 L CB -0.514 41.438 42.059 -0.177 0.000 0.896 311 L HN 0.600 nan 8.230 nan 0.000 0.432 312 E N -0.177 119.971 120.200 -0.088 0.000 2.077 312 E HA -0.204 4.143 4.350 -0.006 0.000 0.193 312 E C 2.002 178.575 176.600 -0.045 0.000 0.989 312 E CA 1.770 58.142 56.400 -0.047 0.000 0.800 312 E CB 0.095 29.774 29.700 -0.035 0.000 0.746 312 E HN 0.387 nan 8.360 nan 0.000 0.452 313 T N 0.900 115.422 114.554 -0.053 0.000 2.746 313 T HA -0.155 4.192 4.350 -0.006 0.000 0.267 313 T C 1.835 176.510 174.700 -0.042 0.000 1.039 313 T CA 1.516 63.592 62.100 -0.040 0.000 1.142 313 T CB -0.144 68.703 68.868 -0.035 0.000 0.866 313 T HN 0.211 nan 8.240 nan 0.000 0.444 314 M N 0.340 119.900 119.600 -0.067 0.000 2.159 314 M HA -0.080 4.397 4.480 -0.006 0.000 0.263 314 M C 2.513 178.776 176.300 -0.061 0.000 1.063 314 M CA 1.473 56.729 55.300 -0.073 0.000 1.110 314 M CB -0.269 32.259 32.600 -0.120 0.000 1.374 314 M HN 0.067 nan 8.290 nan 0.000 0.411 315 R N 0.270 120.733 120.500 -0.062 0.000 2.092 315 R HA -0.087 4.249 4.340 -0.006 0.000 0.231 315 R C 2.124 178.422 176.300 -0.004 0.000 1.119 315 R CA 1.442 57.529 56.100 -0.022 0.000 0.970 315 R CB -0.171 30.133 30.300 0.007 0.000 0.864 315 R HN 0.359 nan 8.270 nan 0.000 0.440 316 A N 1.577 124.391 122.820 -0.010 0.000 1.930 316 A HA -0.175 4.141 4.320 -0.006 0.000 0.217 316 A C 1.531 179.112 177.584 -0.004 0.000 1.175 316 A CA 1.621 53.655 52.037 -0.005 0.000 0.627 316 A CB -0.491 18.503 19.000 -0.010 0.000 0.815 316 A HN 0.658 nan 8.150 nan 0.000 0.443 317 N N -1.424 117.271 118.700 -0.008 0.000 2.322 317 N HA 0.293 5.030 4.740 -0.006 0.000 0.194 317 N C 0.854 176.364 175.510 0.000 0.000 1.126 317 N CA 0.931 53.979 53.050 -0.003 0.000 0.845 317 N CB -0.157 38.329 38.487 -0.001 0.000 0.976 317 N HN 0.747 nan 8.380 nan 0.000 0.475 318 G N -0.558 108.241 108.800 -0.001 0.000 2.147 318 G HA2 -0.314 3.643 3.960 -0.006 0.000 0.244 318 G HA3 -0.314 3.643 3.960 -0.006 0.000 0.244 318 G C 0.725 175.627 174.900 0.003 0.000 1.005 318 G CA 0.792 45.895 45.100 0.004 0.000 0.713 318 G HN 0.652 nan 8.290 nan 0.000 0.515 319 T N -2.955 111.593 114.554 -0.009 0.000 3.022 319 T HA 0.575 4.922 4.350 -0.006 0.000 0.250 319 T C 0.606 175.284 174.700 -0.037 0.000 1.060 319 T CA 0.670 62.764 62.100 -0.010 0.000 1.013 319 T CB 0.724 69.588 68.868 -0.006 0.000 0.982 319 T HN 0.882 nan 8.240 nan 0.000 0.508 320 L N 1.866 123.052 121.223 -0.062 0.000 2.333 320 L HA 0.846 5.183 4.340 -0.006 0.000 0.280 320 L C -0.769 176.085 176.870 -0.027 0.000 1.004 320 L CA -0.996 53.774 54.840 -0.117 0.000 0.820 320 L CB 1.341 43.237 42.059 -0.271 0.000 1.247 320 L HN 0.291 nan 8.230 nan 0.000 0.416 321 A N 4.293 127.137 122.820 0.040 0.000 2.515 321 A HA 0.794 5.111 4.320 -0.006 0.000 0.296 321 A C -0.840 176.923 177.584 0.299 0.000 1.094 321 A CA -0.923 51.206 52.037 0.152 0.000 0.718 321 A CB 1.345 20.397 19.000 0.087 0.000 1.307 321 A HN 0.568 nan 8.150 nan 0.000 0.408 322 R N 0.070 120.737 120.500 0.277 0.000 2.585 322 R HA 0.359 4.695 4.340 -0.006 0.000 0.275 322 R C 1.267 177.641 176.300 0.124 0.000 1.018 322 R CA 1.427 57.639 56.100 0.187 0.000 1.072 322 R CB 0.072 30.385 30.300 0.023 0.000 0.953 322 R HN 1.977 nan 8.270 nan 0.000 0.419 323 G N 1.415 110.278 108.800 0.105 0.000 2.213 323 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.236 323 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.236 323 G C 0.294 175.236 174.900 0.070 0.000 0.991 323 G CA -0.054 45.084 45.100 0.063 0.000 0.629 323 G HN 0.475 nan 8.290 nan 0.000 0.517 324 M N 0.421 120.086 119.600 0.109 0.000 2.238 324 M HA 0.401 4.878 4.480 -0.006 0.000 0.347 324 M C 0.748 177.068 176.300 0.033 0.000 1.173 324 M CA -0.215 55.118 55.300 0.054 0.000 1.147 324 M CB 0.784 33.401 32.600 0.029 0.000 1.547 324 M HN 0.168 nan 8.290 nan 0.000 0.455 325 R N 3.652 124.137 120.500 -0.025 0.000 2.207 325 R HA 0.549 4.886 4.340 -0.006 0.000 0.334 325 R C -1.691 174.526 176.300 -0.137 0.000 1.013 325 R CA 0.019 56.078 56.100 -0.067 0.000 0.858 325 R CB 0.115 30.368 30.300 -0.079 0.000 1.094 325 R HN 0.646 nan 8.270 nan 0.000 0.457 326 L N 4.079 125.221 121.223 -0.135 0.000 2.330 326 L HA 0.599 4.936 4.340 -0.006 0.000 0.271 326 L C -0.006 176.723 176.870 -0.236 0.000 1.013 326 L CA -0.973 53.750 54.840 -0.195 0.000 0.816 326 L CB 1.940 43.919 42.059 -0.132 0.000 1.287 326 L HN 0.496 nan 8.230 nan 0.000 0.435 327 M N 3.603 123.017 119.600 -0.309 0.000 2.181 327 M HA 0.510 4.986 4.480 -0.006 0.000 0.323 327 M C -1.626 174.613 176.300 -0.101 0.000 1.004 327 M CA -0.530 54.641 55.300 -0.215 0.000 0.941 327 M CB 1.318 33.779 32.600 -0.232 0.000 1.579 327 M HN 0.495 nan 8.290 nan 0.000 0.427 328 L N 6.262 127.450 121.223 -0.057 0.000 2.295 328 L HA 0.593 4.929 4.340 -0.006 0.000 0.285 328 L C -1.194 175.726 176.870 0.082 0.000 1.035 328 L CA -0.736 54.120 54.840 0.025 0.000 0.806 328 L CB 1.483 43.584 42.059 0.069 0.000 1.214 328 L HN 0.709 nan 8.230 nan 0.000 0.426 329 L N 2.739 124.060 121.223 0.163 0.000 2.404 329 L HA 0.650 4.987 4.340 -0.006 0.000 0.272 329 L C 0.080 177.187 176.870 0.396 0.000 0.980 329 L CA -0.295 54.715 54.840 0.282 0.000 0.836 329 L CB 2.019 44.257 42.059 0.298 0.000 1.238 329 L HN 0.677 nan 8.230 nan 0.000 0.408 330 G N 2.679 111.714 108.800 0.391 0.000 2.452 330 G HA2 0.825 4.782 3.960 -0.006 0.000 0.324 330 G HA3 0.825 4.782 3.960 -0.006 0.000 0.324 330 G C -1.328 173.854 174.900 0.470 0.000 1.214 330 G CA -0.409 44.853 45.100 0.270 0.000 0.947 330 G HN 0.459 nan 8.290 nan 0.000 0.478 331 F N -0.341 119.759 119.950 0.252 0.000 2.669 331 F HA 0.799 5.322 4.527 -0.006 0.000 0.315 331 F C 0.216 176.209 175.800 0.321 0.000 1.109 331 F CA -0.454 57.769 58.000 0.371 0.000 1.028 331 F CB 1.203 40.329 39.000 0.211 0.000 1.287 331 F HN 1.199 nan 8.300 nan 0.000 0.452 332 G N 0.750 109.910 108.800 0.600 0.000 2.591 332 G HA2 0.326 4.282 3.960 -0.006 0.000 0.104 332 G HA3 0.326 4.282 3.960 -0.006 0.000 0.104 332 G C -1.323 173.771 174.900 0.323 0.000 1.097 332 G CA -0.147 45.200 45.100 0.413 0.000 1.076 332 G HN 1.325 nan 8.290 nan 0.000 0.485 333 V N 1.967 122.037 119.914 0.260 0.000 2.625 333 V HA 0.394 4.511 4.120 -0.006 0.000 0.305 333 V C 1.376 177.590 176.094 0.199 0.000 1.055 333 V CA 2.913 65.352 62.300 0.232 0.000 1.209 333 V CB 0.527 32.473 31.823 0.204 0.000 0.877 333 V HN 2.605 nan 8.190 nan 0.000 0.489 334 G N 4.965 113.856 108.800 0.153 0.000 4.278 334 G HA2 -0.109 3.847 3.960 -0.006 0.000 0.160 334 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.160 334 G C 0.070 174.961 174.900 -0.015 0.000 2.002 334 G CA -0.095 45.059 45.100 0.090 0.000 1.013 334 G HN 0.660 nan 8.290 nan 0.000 0.315 335 Y N 1.597 121.871 120.300 -0.044 0.000 2.480 335 Y HA 0.478 5.026 4.550 -0.003 0.000 0.338 335 Y C 0.853 176.875 175.900 0.203 0.000 1.220 335 Y CA 0.731 58.774 58.100 -0.094 0.000 1.430 335 Y CB 1.318 39.488 38.460 -0.484 0.000 1.311 335 Y HN 0.314 nan 8.280 nan 0.000 0.575 336 S N 3.558 119.594 115.700 0.560 0.000 2.546 336 S HA 0.611 5.077 4.470 -0.006 0.000 0.272 336 S C -1.757 173.379 174.600 0.893 0.000 1.140 336 S CA -0.679 57.859 58.200 0.562 0.000 0.920 336 S CB 0.549 63.916 63.200 0.279 0.000 1.083 336 S HN 0.687 nan 8.310 nan 0.000 0.476 337 W N 2.912 124.550 121.300 0.564 0.000 3.118 337 W HA 0.882 5.538 4.660 -0.007 0.000 0.328 337 W C -1.209 175.549 176.519 0.398 0.000 1.239 337 W CA -0.782 56.868 57.345 0.509 0.000 1.176 337 W CB 0.750 30.492 29.460 0.469 0.000 1.433 337 W HN 0.922 nan 8.180 nan 0.000 0.562 338 A N 1.337 124.386 122.820 0.381 0.000 2.605 338 A HA 0.869 5.186 4.320 -0.006 0.000 0.294 338 A C -0.934 176.728 177.584 0.129 0.000 1.062 338 A CA -0.302 51.771 52.037 0.060 0.000 0.682 338 A CB 1.161 20.000 19.000 -0.267 0.000 1.278 338 A HN 1.791 nan 8.150 nan 0.000 0.410 339 G N -0.786 108.010 108.800 -0.007 0.000 2.612 339 G HA2 0.770 4.726 3.960 -0.006 0.000 0.298 339 G HA3 0.770 4.726 3.960 -0.006 0.000 0.298 339 G C -0.490 174.277 174.900 -0.222 0.000 1.336 339 G CA 0.010 45.095 45.100 -0.026 0.000 0.953 339 G HN 2.248 nan 8.290 nan 0.000 0.482 340 C N 0.374 119.495 119.300 -0.298 0.000 3.173 340 C HA 0.833 5.289 4.460 -0.006 0.000 0.310 340 C C -0.454 174.308 174.990 -0.380 0.000 1.306 340 C CA -1.204 57.449 59.018 -0.608 0.000 1.426 340 C CB 0.433 27.402 27.740 -1.285 0.000 1.800 340 C HN 0.757 nan 8.230 nan 0.000 0.470 341 L N 1.706 122.699 121.223 -0.384 0.000 2.357 341 L HA 0.835 5.171 4.340 -0.006 0.000 0.273 341 L C -0.418 176.320 176.870 -0.219 0.000 1.080 341 L CA -0.529 54.162 54.840 -0.248 0.000 0.803 341 L CB 1.542 43.485 42.059 -0.192 0.000 1.174 341 L HN 0.656 nan 8.230 nan 0.000 0.443 342 V N 1.411 121.246 119.914 -0.132 0.000 2.686 342 V HA 0.308 4.425 4.120 -0.006 0.000 0.306 342 V C -0.595 175.492 176.094 -0.011 0.000 1.065 342 V CA -0.827 61.442 62.300 -0.052 0.000 0.894 342 V CB 2.094 33.926 31.823 0.015 0.000 1.004 342 V HN 0.651 nan 8.190 nan 0.000 0.424 343 N N 3.580 122.285 118.700 0.008 0.000 2.558 343 N HA 0.336 5.073 4.740 -0.006 0.000 0.233 343 N C -0.374 175.182 175.510 0.077 0.000 1.038 343 N CA -0.149 52.919 53.050 0.029 0.000 0.934 343 N CB 1.111 39.596 38.487 -0.002 0.000 1.175 343 N HN 0.638 nan 8.380 nan 0.000 0.512 344 F N 0.000 119.932 119.950 -0.031 0.000 2.286 344 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 344 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 344 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 344 F HN 0.000 nan 8.300 nan 0.000 0.574