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 3krc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTXXX XXXXXXXXXX XXXXXTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.129 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 F N 2.359 122.320 119.950 0.019 0.000 2.402 2 F HA 0.495 5.021 4.527 -0.002 0.000 0.355 2 F C -0.394 175.389 175.800 -0.028 0.000 1.123 2 F CA -0.752 57.244 58.000 -0.007 0.000 1.021 2 F CB 0.729 39.722 39.000 -0.012 0.000 1.160 2 F HN 0.552 nan 8.300 nan 0.000 0.451 3 D N 6.566 126.493 120.400 -0.788 0.000 2.517 3 D HA 0.037 4.676 4.640 -0.002 0.000 0.220 3 D C 1.083 176.826 176.300 -0.929 0.000 1.158 3 D CA -0.292 53.257 54.000 -0.751 0.000 0.992 3 D CB -0.293 40.217 40.800 -0.484 0.000 1.058 3 D HN 0.409 nan 8.370 nan 0.000 0.516 4 F N 0.932 120.604 119.950 -0.463 0.000 2.161 4 F HA -0.100 4.426 4.527 -0.002 0.000 0.300 4 F C 1.581 177.348 175.800 -0.054 0.000 1.089 4 F CA 0.681 58.579 58.000 -0.169 0.000 1.282 4 F CB -0.552 38.515 39.000 0.111 0.000 1.010 4 F HN 0.104 nan 8.300 nan 0.000 0.485 5 D N 1.108 121.306 120.400 -0.336 0.000 2.117 5 D HA -0.094 4.545 4.640 -0.002 0.000 0.197 5 D C 2.551 178.786 176.300 -0.108 0.000 0.987 5 D CA 1.669 55.602 54.000 -0.111 0.000 0.829 5 D CB -0.892 39.803 40.800 -0.175 0.000 0.961 5 D HN 0.473 nan 8.370 nan 0.000 0.460 6 G N -0.070 108.615 108.800 -0.191 0.000 2.408 6 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 6 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 6 G C 1.582 176.438 174.900 -0.074 0.000 1.150 6 G CA 0.587 45.607 45.100 -0.133 0.000 0.776 6 G HN 0.303 nan 8.290 nan 0.000 0.542 7 Y N 1.068 121.246 120.300 -0.203 0.000 2.128 7 Y HA -0.184 4.364 4.550 -0.002 0.000 0.284 7 Y C 2.839 178.714 175.900 -0.042 0.000 1.154 7 Y CA 2.220 60.257 58.100 -0.105 0.000 1.149 7 Y CB -0.165 38.251 38.460 -0.073 0.000 0.976 7 Y HN 0.174 nan 8.280 nan 0.000 0.505 8 M N -0.436 119.210 119.600 0.076 0.000 2.132 8 M HA -0.214 4.265 4.480 -0.002 0.000 0.263 8 M C 2.258 178.490 176.300 -0.112 0.000 1.065 8 M CA 1.632 56.906 55.300 -0.044 0.000 1.122 8 M CB -0.452 32.129 32.600 -0.032 0.000 1.365 8 M HN 0.339 nan 8.290 nan 0.000 0.411 9 L N -0.431 120.742 121.223 -0.082 0.000 2.042 9 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 9 L C 2.777 179.590 176.870 -0.096 0.000 1.076 9 L CA 1.455 56.251 54.840 -0.072 0.000 0.749 9 L CB -0.560 41.465 42.059 -0.058 0.000 0.893 9 L HN 0.336 nan 8.230 nan 0.000 0.432 10 R N -0.105 120.316 120.500 -0.132 0.000 2.075 10 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 10 R C 2.363 178.556 176.300 -0.179 0.000 1.126 10 R CA 1.054 57.068 56.100 -0.143 0.000 0.963 10 R CB 0.097 30.304 30.300 -0.154 0.000 0.858 10 R HN 0.164 nan 8.270 nan 0.000 0.435 11 K N 0.574 120.808 120.400 -0.278 0.000 2.002 11 K HA -0.084 4.235 4.320 -0.002 0.000 0.209 11 K C 2.076 178.598 176.600 -0.131 0.000 1.048 11 K CA 1.499 57.635 56.287 -0.252 0.000 0.930 11 K CB -0.668 31.611 32.500 -0.368 0.000 0.714 11 K HN 0.246 nan 8.250 nan 0.000 0.438 12 A N 1.942 124.700 122.820 -0.103 0.000 1.917 12 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 12 A C 2.252 179.812 177.584 -0.041 0.000 1.182 12 A CA 2.167 54.174 52.037 -0.050 0.000 0.633 12 A CB -0.478 18.501 19.000 -0.034 0.000 0.819 12 A HN 0.356 nan 8.150 nan 0.000 0.448 13 K N -0.664 119.703 120.400 -0.054 0.000 2.057 13 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 13 K C 2.412 178.990 176.600 -0.037 0.000 1.049 13 K CA 1.580 57.842 56.287 -0.041 0.000 0.931 13 K CB -0.234 32.238 32.500 -0.047 0.000 0.714 13 K HN 0.448 nan 8.250 nan 0.000 0.440 14 S N -0.066 115.603 115.700 -0.051 0.000 2.368 14 S HA -0.088 4.381 4.470 -0.002 0.000 0.224 14 S C 1.926 176.511 174.600 -0.024 0.000 1.029 14 S CA 1.162 59.338 58.200 -0.041 0.000 0.988 14 S CB -0.145 63.020 63.200 -0.058 0.000 0.838 14 S HN 0.201 nan 8.310 nan 0.000 0.462 15 V N 3.000 122.897 119.914 -0.027 0.000 2.295 15 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 15 V C 2.402 178.497 176.094 0.000 0.000 1.049 15 V CA 2.016 64.310 62.300 -0.009 0.000 1.024 15 V CB -0.918 30.899 31.823 -0.011 0.000 0.648 15 V HN 0.501 nan 8.190 nan 0.000 0.447 16 N N 0.075 118.773 118.700 -0.003 0.000 2.149 16 N HA -0.201 4.538 4.740 -0.002 0.000 0.188 16 N C 1.851 177.362 175.510 0.002 0.000 1.019 16 N CA 1.441 54.492 53.050 0.001 0.000 0.857 16 N CB -0.338 38.148 38.487 -0.002 0.000 0.997 16 N HN 0.483 nan 8.380 nan 0.000 0.426 17 K N 0.564 120.963 120.400 -0.001 0.000 2.057 17 K HA 0.012 4.331 4.320 -0.002 0.000 0.207 17 K C 1.834 178.441 176.600 0.012 0.000 1.049 17 K CA 1.130 57.419 56.287 0.002 0.000 0.931 17 K CB -0.024 32.475 32.500 -0.002 0.000 0.714 17 K HN 0.120 nan 8.250 nan 0.000 0.440 18 A N 0.888 123.719 122.820 0.018 0.000 1.968 18 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 18 A C 2.018 179.618 177.584 0.028 0.000 1.169 18 A CA 0.911 52.970 52.037 0.037 0.000 0.638 18 A CB -0.340 18.690 19.000 0.050 0.000 0.812 18 A HN 0.229 nan 8.150 nan 0.000 0.446 19 L N -0.903 120.328 121.223 0.014 0.000 2.072 19 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 19 L C 2.700 179.568 176.870 -0.003 0.000 1.079 19 L CA 1.348 56.189 54.840 0.001 0.000 0.752 19 L CB -0.423 41.640 42.059 0.006 0.000 0.906 19 L HN 0.367 nan 8.230 nan 0.000 0.436 20 E N 0.698 120.899 120.200 0.001 0.000 2.110 20 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 20 E C 2.107 178.706 176.600 -0.002 0.000 0.988 20 E CA 1.452 57.852 56.400 -0.001 0.000 0.804 20 E CB 0.125 29.826 29.700 0.002 0.000 0.745 20 E HN 0.428 nan 8.360 nan 0.000 0.458 21 A N 0.675 123.500 122.820 0.009 0.000 1.968 21 A HA 0.080 4.399 4.320 -0.002 0.000 0.217 21 A C 2.300 179.897 177.584 0.022 0.000 1.169 21 A CA 1.478 53.526 52.037 0.018 0.000 0.638 21 A CB -0.343 18.678 19.000 0.035 0.000 0.812 21 A HN 0.284 nan 8.150 nan 0.000 0.446 22 A N -0.853 121.973 122.820 0.012 0.000 2.119 22 A HA 0.337 4.656 4.320 -0.002 0.000 0.216 22 A C 0.628 178.182 177.584 -0.050 0.000 1.152 22 A CA 1.082 53.125 52.037 0.009 0.000 0.708 22 A CB -0.106 18.798 19.000 -0.159 0.000 0.805 22 A HN 0.467 nan 8.150 nan 0.000 0.460 23 V N 1.912 121.772 119.914 -0.089 0.000 2.320 23 V HA 0.234 4.353 4.120 -0.002 0.000 0.268 23 V C -0.699 175.347 176.094 -0.080 0.000 1.021 23 V CA -0.811 61.394 62.300 -0.159 0.000 0.813 23 V CB 0.834 32.569 31.823 -0.147 0.000 1.054 23 V HN 0.383 nan 8.190 nan 0.000 0.444 24 Q N 2.613 122.361 119.800 -0.088 0.000 2.199 24 Q HA 0.565 4.904 4.340 -0.002 0.000 0.232 24 Q C -0.170 175.770 176.000 -0.100 0.000 0.969 24 Q CA -0.605 55.153 55.803 -0.074 0.000 0.925 24 Q CB 1.555 30.244 28.738 -0.081 0.000 1.198 24 Q HN 0.437 nan 8.270 nan 0.000 0.494 25 M N 1.769 121.312 119.600 -0.095 0.000 2.211 25 M HA 0.267 4.746 4.480 -0.002 0.000 0.356 25 M C 0.103 176.253 176.300 -0.251 0.000 1.216 25 M CA 0.408 55.638 55.300 -0.118 0.000 1.134 25 M CB 0.368 32.940 32.600 -0.047 0.000 1.564 25 M HN 0.553 nan 8.290 nan 0.000 0.463 26 K N 0.954 121.088 120.400 -0.443 0.000 2.672 26 K HA 0.392 4.711 4.320 -0.002 0.000 0.295 26 K C -1.275 175.084 176.600 -0.402 0.000 1.042 26 K CA -0.964 55.069 56.287 -0.424 0.000 0.869 26 K CB 1.220 33.431 32.500 -0.481 0.000 1.541 26 K HN 0.378 nan 8.250 nan 0.000 0.396 27 E N 1.531 121.610 120.200 -0.200 0.000 2.360 27 E HA 0.199 4.548 4.350 -0.002 0.000 0.269 27 E C -2.227 174.396 176.600 0.039 0.000 1.022 27 E CA -1.529 54.838 56.400 -0.055 0.000 0.887 27 E CB 0.559 30.240 29.700 -0.032 0.000 0.990 27 E HN 0.325 nan 8.360 nan 0.000 0.426 28 P HA 0.140 nan 4.420 nan 0.000 0.282 28 P C 0.765 178.170 177.300 0.175 0.000 1.262 28 P CA -0.216 62.949 63.100 0.108 0.000 0.773 28 P CB 0.696 32.440 31.700 0.073 0.000 0.879 29 L N 2.119 123.392 121.223 0.083 0.000 2.012 29 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 29 L C 2.321 179.238 176.870 0.079 0.000 1.073 29 L CA 1.784 56.667 54.840 0.072 0.000 0.748 29 L CB -0.628 41.453 42.059 0.037 0.000 0.891 29 L HN 0.384 nan 8.230 nan 0.000 0.431 30 K N 0.357 120.791 120.400 0.056 0.000 2.063 30 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 30 K C 1.961 178.491 176.600 -0.117 0.000 1.048 30 K CA 1.354 57.656 56.287 0.025 0.000 0.928 30 K CB -0.086 32.446 32.500 0.054 0.000 0.713 30 K HN 0.078 nan 8.250 nan 0.000 0.442 31 I N 0.744 121.258 120.570 -0.092 0.000 2.179 31 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 31 I C 1.950 177.898 176.117 -0.281 0.000 1.088 31 I CA 1.718 62.894 61.300 -0.208 0.000 1.357 31 I CB -1.289 36.588 38.000 -0.205 0.000 1.051 31 I HN 0.312 nan 8.210 nan 0.000 0.409 32 H N 0.091 119.077 119.070 -0.139 0.000 2.423 32 H HA -0.074 4.481 4.556 -0.002 0.000 0.297 32 H C 2.204 177.450 175.328 -0.136 0.000 1.075 32 H CA 1.105 57.069 56.048 -0.140 0.000 1.342 32 H CB -0.018 29.675 29.762 -0.115 0.000 1.395 32 H HN 0.358 nan 8.280 nan 0.000 0.530 33 E N -0.046 120.140 120.200 -0.024 0.000 2.051 33 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 33 E C 2.384 178.864 176.600 -0.199 0.000 0.991 33 E CA 1.079 57.477 56.400 -0.005 0.000 0.799 33 E CB -0.007 29.770 29.700 0.129 0.000 0.748 33 E HN 0.310 nan 8.360 nan 0.000 0.449 34 S N 0.146 115.391 115.700 -0.759 0.000 2.359 34 S HA -0.214 4.255 4.470 -0.002 0.000 0.224 34 S C 2.050 176.465 174.600 -0.310 0.000 1.035 34 S CA 1.569 59.126 58.200 -1.071 0.000 1.018 34 S CB -0.153 62.337 63.200 -1.183 0.000 0.876 34 S HN 0.200 nan 8.310 nan 0.000 0.448 35 M N 0.367 119.825 119.600 -0.238 0.000 2.080 35 M HA -0.132 4.347 4.480 -0.002 0.000 0.260 35 M C 2.557 178.833 176.300 -0.041 0.000 1.068 35 M CA 1.786 57.009 55.300 -0.129 0.000 1.109 35 M CB -0.386 32.110 32.600 -0.173 0.000 1.342 35 M HN 0.252 nan 8.290 nan 0.000 0.405 36 R N -1.089 119.403 120.500 -0.013 0.000 2.092 36 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 36 R C 2.186 178.555 176.300 0.116 0.000 1.119 36 R CA 1.442 57.567 56.100 0.042 0.000 0.970 36 R CB -0.467 29.863 30.300 0.049 0.000 0.864 36 R HN 0.385 nan 8.270 nan 0.000 0.440 37 Y N 0.854 121.177 120.300 0.038 0.000 2.165 37 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 37 Y C 1.987 177.933 175.900 0.077 0.000 1.155 37 Y CA 1.894 60.065 58.100 0.119 0.000 1.164 37 Y CB 0.097 38.747 38.460 0.317 0.000 0.978 37 Y HN -0.069 nan 8.280 nan 0.000 0.513 38 S N -0.511 115.323 115.700 0.223 0.000 2.470 38 S HA -0.005 4.464 4.470 -0.002 0.000 0.222 38 S C 1.624 176.229 174.600 0.010 0.000 1.024 38 S CA 0.611 58.865 58.200 0.090 0.000 0.931 38 S CB -0.136 63.141 63.200 0.128 0.000 0.791 38 S HN 0.418 nan 8.310 nan 0.000 0.513 39 L N 1.487 122.719 121.223 0.015 0.000 2.095 39 L HA 0.260 4.599 4.340 -0.002 0.000 0.204 39 L C 1.118 177.987 176.870 -0.003 0.000 1.080 39 L CA 1.664 56.504 54.840 -0.000 0.000 0.759 39 L CB -0.243 41.816 42.059 -0.001 0.000 0.914 39 L HN 0.223 nan 8.230 nan 0.000 0.439 40 L N -0.228 120.991 121.223 -0.006 0.000 2.728 40 L HA 0.315 4.654 4.340 -0.002 0.000 0.235 40 L C 1.721 178.568 176.870 -0.039 0.000 1.197 40 L CA 0.256 55.089 54.840 -0.012 0.000 0.992 40 L CB -0.519 41.538 42.059 -0.003 0.000 1.263 40 L HN 0.188 nan 8.230 nan 0.000 0.484 41 A N 0.421 123.201 122.820 -0.066 0.000 2.252 41 A HA 0.439 4.758 4.320 -0.002 0.000 0.207 41 A C 1.310 178.860 177.584 -0.056 0.000 1.194 41 A CA 0.595 52.566 52.037 -0.110 0.000 0.809 41 A CB -0.608 18.289 19.000 -0.172 0.000 0.814 41 A HN 0.513 nan 8.150 nan 0.000 0.482 42 G N -2.664 106.124 108.800 -0.020 0.000 2.721 42 G HA2 0.478 4.437 3.960 -0.002 0.000 0.686 42 G HA3 0.478 4.437 3.960 -0.002 0.000 0.686 42 G C 0.086 175.003 174.900 0.029 0.000 1.236 42 G CA -0.436 44.667 45.100 0.004 0.000 0.786 42 G HN 2.166 nan 8.290 nan 0.000 0.616 43 G N -0.055 108.780 108.800 0.058 0.000 2.328 43 G HA2 0.639 4.598 3.960 -0.002 0.000 0.295 43 G HA3 0.639 4.598 3.960 -0.002 0.000 0.295 43 G C 0.351 175.319 174.900 0.113 0.000 1.413 43 G CA 0.285 45.444 45.100 0.099 0.000 0.817 43 G HN 0.980 nan 8.290 nan 0.000 0.546 44 K N -0.130 120.365 120.400 0.158 0.000 2.296 44 K HA 0.068 4.388 4.320 -0.002 0.000 0.200 44 K C 0.745 177.428 176.600 0.138 0.000 1.048 44 K CA 0.401 56.798 56.287 0.183 0.000 0.966 44 K CB 0.061 32.743 32.500 0.303 0.000 0.754 44 K HN 0.347 nan 8.250 nan 0.000 0.466 45 R N -0.202 120.368 120.500 0.116 0.000 3.651 45 R HA -0.148 4.191 4.340 -0.002 0.000 0.292 45 R C 0.915 177.251 176.300 0.059 0.000 1.161 45 R CA 0.458 56.600 56.100 0.070 0.000 0.787 45 R CB -3.185 27.141 30.300 0.043 0.000 1.249 45 R HN 0.146 nan 8.270 nan 0.000 0.476 46 V N 0.334 120.303 119.914 0.092 0.000 2.332 46 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 46 V C 2.658 178.753 176.094 0.002 0.000 1.055 46 V CA 2.531 64.897 62.300 0.110 0.000 1.038 46 V CB -0.271 31.676 31.823 0.208 0.000 0.651 46 V HN 0.398 nan 8.190 nan 0.000 0.450 47 R N 0.106 120.548 120.500 -0.097 0.000 2.062 47 R HA -0.089 4.250 4.340 -0.002 0.000 0.231 47 R C 0.008 176.273 176.300 -0.058 0.000 1.136 47 R CA 1.917 57.939 56.100 -0.131 0.000 0.948 47 R CB -1.560 28.609 30.300 -0.218 0.000 0.845 47 R HN 0.496 nan 8.270 nan 0.000 0.430 48 P HA -0.151 nan 4.420 nan 0.000 0.218 48 P C 1.078 178.377 177.300 -0.002 0.000 1.149 48 P CA 1.563 64.654 63.100 -0.015 0.000 0.817 48 P CB -0.030 31.669 31.700 -0.002 0.000 0.785 49 M N -1.260 118.350 119.600 0.015 0.000 2.200 49 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 49 M C 2.316 178.658 176.300 0.069 0.000 1.066 49 M CA 1.433 56.759 55.300 0.044 0.000 1.127 49 M CB -0.739 31.906 32.600 0.074 0.000 1.379 49 M HN -0.122 nan 8.290 nan 0.000 0.420 50 L N -0.707 120.547 121.223 0.053 0.000 2.046 50 L HA -0.275 4.064 4.340 -0.002 0.000 0.208 50 L C 2.808 179.697 176.870 0.032 0.000 1.077 50 L CA 1.027 55.903 54.840 0.060 0.000 0.747 50 L CB -0.649 41.427 42.059 0.028 0.000 0.896 50 L HN 0.498 nan 8.230 nan 0.000 0.432 51 C N 0.557 119.860 119.300 0.004 0.000 2.413 51 C HA -0.191 4.268 4.460 -0.002 0.000 0.277 51 C C 2.711 177.698 174.990 -0.005 0.000 1.228 51 C CA 0.912 59.923 59.018 -0.011 0.000 1.731 51 C CB -0.642 27.082 27.740 -0.027 0.000 2.042 51 C HN 0.429 nan 8.230 nan 0.000 0.468 52 I N 1.255 121.828 120.570 0.004 0.000 2.361 52 I HA -0.137 4.032 4.170 -0.002 0.000 0.251 52 I C 2.749 178.882 176.117 0.026 0.000 1.133 52 I CA 1.454 62.758 61.300 0.007 0.000 1.413 52 I CB -0.445 37.556 38.000 0.001 0.000 1.073 52 I HN 0.448 nan 8.210 nan 0.000 0.424 53 A N 0.667 123.520 122.820 0.054 0.000 1.897 53 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 53 A C 2.560 180.120 177.584 -0.041 0.000 1.181 53 A CA 1.545 53.614 52.037 0.054 0.000 0.620 53 A CB -0.773 18.280 19.000 0.088 0.000 0.821 53 A HN 0.390 nan 8.150 nan 0.000 0.443 54 A N -1.013 121.778 122.820 -0.048 0.000 1.902 54 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 54 A C 2.397 179.930 177.584 -0.084 0.000 1.181 54 A CA 1.735 53.715 52.037 -0.095 0.000 0.623 54 A CB -1.409 17.563 19.000 -0.048 0.000 0.818 54 A HN 0.776 nan 8.150 nan 0.000 0.443 55 C N -0.367 118.906 119.300 -0.045 0.000 2.432 55 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 55 C C 2.555 177.523 174.990 -0.036 0.000 1.249 55 C CA 1.587 60.584 59.018 -0.034 0.000 1.725 55 C CB -1.307 26.419 27.740 -0.022 0.000 2.028 55 C HN 0.705 nan 8.230 nan 0.000 0.477 56 E N -0.079 120.104 120.200 -0.029 0.000 2.051 56 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 56 E C 1.981 178.549 176.600 -0.053 0.000 0.991 56 E CA 1.496 57.884 56.400 -0.020 0.000 0.799 56 E CB -0.359 29.349 29.700 0.014 0.000 0.748 56 E HN 0.647 nan 8.360 nan 0.000 0.449 57 L N 0.960 122.115 121.223 -0.114 0.000 2.013 57 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 57 L C 2.249 179.028 176.870 -0.152 0.000 1.073 57 L CA 1.712 56.429 54.840 -0.205 0.000 0.753 57 L CB -0.409 41.411 42.059 -0.399 0.000 0.890 57 L HN 0.133 nan 8.230 nan 0.000 0.432 58 V N -2.931 116.919 119.914 -0.106 0.000 3.573 58 V HA 0.485 4.604 4.120 -0.002 0.000 0.270 58 V C 1.486 177.590 176.094 0.017 0.000 1.221 58 V CA 0.593 62.888 62.300 -0.008 0.000 1.163 58 V CB -0.577 31.259 31.823 0.021 0.000 0.847 58 V HN 0.687 nan 8.190 nan 0.000 0.468 59 G N -1.091 107.709 108.800 -0.001 0.000 2.336 59 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.194 59 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.194 59 G C 0.577 175.478 174.900 0.003 0.000 0.999 59 G CA -0.100 45.005 45.100 0.008 0.000 0.669 59 G HN 1.217 nan 8.290 nan 0.000 0.482 60 G N 0.124 108.922 108.800 -0.003 0.000 2.543 60 G HA2 0.593 4.552 3.960 -0.002 0.000 0.290 60 G HA3 0.593 4.552 3.960 -0.002 0.000 0.290 60 G C -0.330 174.568 174.900 -0.004 0.000 1.310 60 G CA 0.506 45.604 45.100 -0.004 0.000 1.025 60 G HN 0.682 nan 8.290 nan 0.000 0.502 61 D N -2.539 117.858 120.400 -0.005 0.000 2.450 61 D HA 0.257 4.896 4.640 -0.002 0.000 0.238 61 D C 0.885 177.181 176.300 -0.007 0.000 1.020 61 D CA -0.835 53.163 54.000 -0.003 0.000 1.010 61 D CB 1.662 42.462 40.800 -0.002 0.000 1.342 61 D HN 0.436 nan 8.370 nan 0.000 0.530 62 E N 0.111 120.307 120.200 -0.006 0.000 2.048 62 E HA -0.310 4.039 4.350 -0.002 0.000 0.202 62 E C 1.739 178.330 176.600 -0.014 0.000 1.021 62 E CA 2.552 58.945 56.400 -0.011 0.000 0.825 62 E CB -0.130 29.561 29.700 -0.016 0.000 0.756 62 E HN 0.509 nan 8.360 nan 0.000 0.454 63 S N -0.433 115.260 115.700 -0.012 0.000 2.389 63 S HA -0.262 4.207 4.470 -0.002 0.000 0.231 63 S C 2.073 176.660 174.600 -0.022 0.000 1.052 63 S CA 2.105 60.297 58.200 -0.014 0.000 1.053 63 S CB -1.158 62.035 63.200 -0.012 0.000 0.886 63 S HN 0.319 nan 8.310 nan 0.000 0.456 64 T N 2.135 116.675 114.554 -0.023 0.000 2.867 64 T HA 0.216 4.565 4.350 -0.002 0.000 0.268 64 T C 2.101 176.778 174.700 -0.038 0.000 1.057 64 T CA 1.240 63.321 62.100 -0.032 0.000 1.136 64 T CB -0.615 68.237 68.868 -0.025 0.000 0.874 64 T HN 0.678 nan 8.240 nan 0.000 0.466 65 A N 0.803 123.605 122.820 -0.029 0.000 2.072 65 A HA 0.193 4.512 4.320 -0.002 0.000 0.216 65 A C 2.108 179.675 177.584 -0.028 0.000 1.156 65 A CA 0.699 52.718 52.037 -0.030 0.000 0.701 65 A CB -0.498 18.489 19.000 -0.022 0.000 0.816 65 A HN 0.334 nan 8.150 nan 0.000 0.458 66 M N 0.658 120.246 119.600 -0.019 0.000 2.108 66 M HA -0.053 4.427 4.480 -0.002 0.000 0.261 66 M C -1.060 175.254 176.300 0.023 0.000 1.066 66 M CA 1.620 56.922 55.300 0.003 0.000 1.107 66 M CB -1.217 31.391 32.600 0.013 0.000 1.356 66 M HN 0.124 nan 8.290 nan 0.000 0.406 67 P HA -0.044 nan 4.420 nan 0.000 0.217 67 P C 1.094 178.393 177.300 -0.001 0.000 1.150 67 P CA 2.098 65.161 63.100 -0.060 0.000 0.832 67 P CB -0.274 31.214 31.700 -0.353 0.000 0.787 68 A N -0.083 122.702 122.820 -0.058 0.000 1.929 68 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 68 A C 2.288 179.843 177.584 -0.048 0.000 1.176 68 A CA 1.770 53.763 52.037 -0.073 0.000 0.628 68 A CB -1.561 17.390 19.000 -0.082 0.000 0.816 68 A HN 0.166 nan 8.150 nan 0.000 0.444 69 A N -0.828 121.978 122.820 -0.023 0.000 1.908 69 A HA -0.213 4.107 4.320 -0.002 0.000 0.218 69 A C 2.292 179.877 177.584 0.001 0.000 1.181 69 A CA 1.817 53.845 52.037 -0.015 0.000 0.627 69 A CB -1.277 17.719 19.000 -0.007 0.000 0.818 69 A HN 0.594 nan 8.150 nan 0.000 0.445 70 C N -1.231 118.090 119.300 0.035 0.000 2.457 70 C HA 0.155 4.614 4.460 -0.002 0.000 0.278 70 C C 3.308 178.307 174.990 0.015 0.000 1.309 70 C CA 0.511 59.553 59.018 0.040 0.000 1.735 70 C CB -1.293 26.490 27.740 0.071 0.000 1.992 70 C HN 0.708 nan 8.230 nan 0.000 0.493 71 A N 1.200 124.021 122.820 0.002 0.000 1.902 71 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 71 A C 2.276 179.805 177.584 -0.092 0.000 1.181 71 A CA 2.329 54.321 52.037 -0.075 0.000 0.623 71 A CB -0.814 18.086 19.000 -0.167 0.000 0.818 71 A HN 0.620 nan 8.150 nan 0.000 0.443 72 V N -2.084 117.782 119.914 -0.080 0.000 2.548 72 V HA -0.130 3.989 4.120 -0.002 0.000 0.249 72 V C 2.120 178.210 176.094 -0.006 0.000 1.055 72 V CA 2.457 64.716 62.300 -0.069 0.000 1.065 72 V CB -0.795 30.978 31.823 -0.084 0.000 0.681 72 V HN 0.498 nan 8.190 nan 0.000 0.462 73 E N 0.645 120.852 120.200 0.012 0.000 2.152 73 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 73 E C 2.013 178.654 176.600 0.068 0.000 0.983 73 E CA 1.593 58.035 56.400 0.069 0.000 0.818 73 E CB -0.455 29.277 29.700 0.054 0.000 0.758 73 E HN 0.666 nan 8.360 nan 0.000 0.467 74 M N -0.311 119.305 119.600 0.028 0.000 2.156 74 M HA -0.092 4.387 4.480 -0.002 0.000 0.264 74 M C 1.725 178.029 176.300 0.007 0.000 1.067 74 M CA 0.920 56.233 55.300 0.021 0.000 1.131 74 M CB -0.134 32.490 32.600 0.040 0.000 1.368 74 M HN 0.149 nan 8.290 nan 0.000 0.416 75 I N -0.544 120.027 120.570 0.002 0.000 2.252 75 I HA -0.263 3.907 4.170 -0.002 0.000 0.245 75 I C 2.462 178.597 176.117 0.031 0.000 1.102 75 I CA 1.744 63.046 61.300 0.003 0.000 1.385 75 I CB -1.703 36.291 38.000 -0.009 0.000 1.064 75 I HN 0.367 nan 8.210 nan 0.000 0.414 76 H N 1.616 120.657 119.070 -0.048 0.000 2.319 76 H HA -0.150 4.404 4.556 -0.002 0.000 0.299 76 H C 2.136 177.449 175.328 -0.024 0.000 1.092 76 H CA 2.533 58.555 56.048 -0.043 0.000 1.302 76 H CB -0.357 29.374 29.762 -0.052 0.000 1.373 76 H HN 0.167 nan 8.280 nan 0.000 0.497 77 T N 1.157 115.614 114.554 -0.162 0.000 2.708 77 T HA -0.206 4.143 4.350 -0.002 0.000 0.266 77 T C 2.031 176.637 174.700 -0.157 0.000 1.037 77 T CA 2.181 64.154 62.100 -0.211 0.000 1.146 77 T CB -0.377 68.439 68.868 -0.088 0.000 0.865 77 T HN 0.590 nan 8.240 nan 0.000 0.435 78 M N 1.149 120.670 119.600 -0.132 0.000 2.296 78 M HA 0.154 4.633 4.480 -0.002 0.000 0.265 78 M C 2.206 178.360 176.300 -0.243 0.000 1.064 78 M CA 1.472 56.644 55.300 -0.213 0.000 1.109 78 M CB -0.901 31.552 32.600 -0.245 0.000 1.396 78 M HN 0.009 nan 8.290 nan 0.000 0.430 79 S N 0.642 116.265 115.700 -0.128 0.000 2.368 79 S HA 0.042 4.511 4.470 -0.002 0.000 0.224 79 S C 1.836 176.432 174.600 -0.007 0.000 1.029 79 S CA 1.233 59.410 58.200 -0.039 0.000 0.988 79 S CB -0.371 62.839 63.200 0.016 0.000 0.838 79 S HN 0.659 nan 8.310 nan 0.000 0.462 80 L N 0.485 121.665 121.223 -0.072 0.000 2.072 80 L HA -0.034 4.305 4.340 -0.002 0.000 0.205 80 L C 2.674 179.573 176.870 0.048 0.000 1.079 80 L CA 1.113 55.938 54.840 -0.027 0.000 0.752 80 L CB -0.565 41.428 42.059 -0.110 0.000 0.906 80 L HN 0.360 nan 8.230 nan 0.000 0.436 81 M N -1.063 118.562 119.600 0.041 0.000 2.108 81 M HA -0.226 4.253 4.480 -0.002 0.000 0.261 81 M C 2.176 178.608 176.300 0.220 0.000 1.066 81 M CA 1.834 57.212 55.300 0.129 0.000 1.107 81 M CB -0.627 32.026 32.600 0.089 0.000 1.356 81 M HN 0.282 nan 8.290 nan 0.000 0.406 82 H N -1.206 117.881 119.070 0.028 0.000 2.403 82 H HA -0.121 4.433 4.556 -0.002 0.000 0.298 82 H C 1.640 176.973 175.328 0.009 0.000 1.059 82 H CA 1.023 57.078 56.048 0.012 0.000 1.363 82 H CB 0.086 29.857 29.762 0.015 0.000 1.410 82 H HN 0.375 nan 8.280 nan 0.000 0.528 83 D N 0.416 120.907 120.400 0.153 0.000 2.178 83 D HA -0.130 4.509 4.640 -0.002 0.000 0.202 83 D C 1.405 177.753 176.300 0.080 0.000 0.974 83 D CA 0.956 55.015 54.000 0.099 0.000 0.841 83 D CB -0.025 40.832 40.800 0.095 0.000 0.953 83 D HN 0.215 nan 8.370 nan 0.000 0.478 84 D N -0.271 120.192 120.400 0.105 0.000 2.312 84 D HA -0.014 4.625 4.640 -0.002 0.000 0.211 84 D C 0.554 176.882 176.300 0.047 0.000 0.964 84 D CA 0.134 54.218 54.000 0.140 0.000 0.877 84 D CB -0.060 40.887 40.800 0.246 0.000 0.924 84 D HN 0.335 nan 8.370 nan 0.000 0.515 85 L N 1.104 122.248 121.223 -0.131 0.000 2.506 85 L HA -0.012 4.327 4.340 -0.002 0.000 0.281 85 L C -1.017 175.710 176.870 -0.238 0.000 1.228 85 L CA -1.133 53.460 54.840 -0.412 0.000 0.850 85 L CB 0.172 42.069 42.059 -0.269 0.000 1.110 85 L HN -0.188 nan 8.230 nan 0.000 0.496 86 P HA -0.197 nan 4.420 nan 0.000 0.216 86 P C 1.435 178.700 177.300 -0.058 0.000 1.154 86 P CA 1.467 64.514 63.100 -0.089 0.000 0.865 86 P CB -0.058 31.600 31.700 -0.069 0.000 0.789 87 C N -4.257 114.997 119.300 -0.077 0.000 2.491 87 C HA 0.173 4.632 4.460 -0.002 0.000 0.277 87 C C 1.793 176.762 174.990 -0.034 0.000 1.455 87 C CA 0.065 59.053 59.018 -0.050 0.000 1.758 87 C CB -1.666 26.038 27.740 -0.059 0.000 1.745 87 C HN 0.065 nan 8.230 nan 0.000 0.558 88 M N 1.165 120.745 119.600 -0.035 0.000 2.441 88 M HA 0.245 4.724 4.480 -0.002 0.000 0.192 88 M C 0.965 177.274 176.300 0.014 0.000 1.591 88 M CA 0.459 55.756 55.300 -0.004 0.000 1.796 88 M CB -0.993 31.609 32.600 0.004 0.000 1.011 88 M HN 0.015 nan 8.290 nan 0.000 0.839 89 D N 0.444 120.862 120.400 0.030 0.000 2.354 89 D HA 0.042 4.681 4.640 -0.002 0.000 0.209 89 D C -0.022 176.310 176.300 0.053 0.000 1.015 89 D CA 0.338 54.366 54.000 0.047 0.000 0.867 89 D CB -0.393 40.446 40.800 0.064 0.000 0.933 89 D HN 0.480 nan 8.370 nan 0.000 0.520 90 N N 2.074 120.800 118.700 0.043 0.000 2.667 90 N HA -0.167 4.572 4.740 -0.002 0.000 0.263 90 N C -1.558 174.025 175.510 0.122 0.000 1.038 90 N CA 0.369 53.461 53.050 0.070 0.000 0.749 90 N CB -0.783 37.732 38.487 0.046 0.000 0.892 90 N HN -0.005 nan 8.380 nan 0.000 0.546 91 D N 0.514 121.017 120.400 0.171 0.000 2.177 91 D HA 0.211 4.850 4.640 -0.002 0.000 0.247 91 D C 0.533 176.925 176.300 0.152 0.000 1.063 91 D CA -0.372 53.718 54.000 0.150 0.000 0.867 91 D CB 1.102 41.983 40.800 0.134 0.000 1.168 91 D HN 0.256 nan 8.370 nan 0.000 0.445 92 D N 0.692 121.135 120.400 0.071 0.000 2.366 92 D HA 0.169 4.808 4.640 -0.002 0.000 0.205 92 D C 0.193 176.490 176.300 -0.005 0.000 1.022 92 D CA 0.432 54.433 54.000 0.001 0.000 0.868 92 D CB 0.841 41.646 40.800 0.008 0.000 0.953 92 D HN 0.282 nan 8.370 nan 0.000 0.514 93 L N -0.281 120.960 121.223 0.030 0.000 2.393 93 L HA 0.565 4.904 4.340 -0.002 0.000 0.260 93 L C -0.434 176.464 176.870 0.048 0.000 1.002 93 L CA -0.950 53.910 54.840 0.033 0.000 0.818 93 L CB 3.112 45.186 42.059 0.025 0.000 1.369 93 L HN -0.317 nan 8.230 nan 0.000 0.412 94 R N 2.147 122.674 120.500 0.044 0.000 2.879 94 R HA 0.371 4.710 4.340 -0.002 0.000 0.291 94 R C -1.006 175.306 176.300 0.020 0.000 1.246 94 R CA -0.513 55.613 56.100 0.043 0.000 1.083 94 R CB 0.772 31.109 30.300 0.062 0.000 1.274 94 R HN 0.758 nan 8.270 nan 0.000 0.393 95 R N 2.698 123.208 120.500 0.018 0.000 3.591 95 R HA -0.149 4.190 4.340 -0.002 0.000 0.323 95 R C 0.720 177.015 176.300 -0.009 0.000 1.141 95 R CA 0.791 56.893 56.100 0.003 0.000 0.834 95 R CB -1.761 28.528 30.300 -0.018 0.000 1.453 95 R HN 1.188 nan 8.270 nan 0.000 0.479 96 G N 0.182 108.984 108.800 0.004 0.000 2.284 96 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.261 96 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.261 96 G C 0.107 175.006 174.900 -0.001 0.000 0.997 96 G CA 1.186 46.287 45.100 0.001 0.000 0.621 96 G HN 0.567 nan 8.290 nan 0.000 0.534 97 K N 0.404 120.799 120.400 -0.007 0.000 2.306 97 K HA 0.747 5.066 4.320 -0.002 0.000 0.236 97 K C -2.997 173.636 176.600 0.055 0.000 1.013 97 K CA -2.330 53.963 56.287 0.011 0.000 0.857 97 K CB 2.407 34.890 32.500 -0.028 0.000 1.214 97 K HN 0.012 nan 8.250 nan 0.000 0.449 98 P HA -0.069 nan 4.420 nan 0.000 0.266 98 P C -0.177 177.210 177.300 0.146 0.000 1.195 98 P CA 0.131 63.272 63.100 0.069 0.000 0.768 98 P CB 0.183 31.898 31.700 0.024 0.000 0.838 99 T N -0.405 114.168 114.554 0.032 0.000 2.791 99 T HA -0.042 4.307 4.350 -0.002 0.000 0.323 99 T C 1.457 176.204 174.700 0.078 0.000 1.082 99 T CA -0.326 61.810 62.100 0.061 0.000 1.084 99 T CB 0.181 69.032 68.868 -0.027 0.000 0.992 99 T HN 0.395 nan 8.240 nan 0.000 0.547 100 N N 1.465 120.308 118.700 0.238 0.000 2.036 100 N HA -0.243 4.496 4.740 -0.002 0.000 0.195 100 N C 1.909 177.528 175.510 0.182 0.000 1.037 100 N CA 2.134 55.340 53.050 0.260 0.000 0.855 100 N CB -0.470 38.193 38.487 0.294 0.000 1.033 100 N HN 0.917 nan 8.380 nan 0.000 0.423 101 H N -0.456 118.688 119.070 0.125 0.000 2.456 101 H HA -0.038 4.517 4.556 -0.001 0.000 0.296 101 H C 1.808 177.159 175.328 0.039 0.000 1.079 101 H CA 0.766 56.867 56.048 0.087 0.000 1.322 101 H CB -0.366 29.434 29.762 0.064 0.000 1.388 101 H HN 0.189 nan 8.280 nan 0.000 0.538 102 M N 1.451 120.795 119.600 -0.427 0.000 2.132 102 M HA 0.036 4.515 4.480 -0.002 0.000 0.263 102 M C 2.687 178.850 176.300 -0.227 0.000 1.065 102 M CA 1.404 56.533 55.300 -0.284 0.000 1.122 102 M CB -1.156 31.274 32.600 -0.283 0.000 1.365 102 M HN 0.460 nan 8.290 nan 0.000 0.411 103 A N -1.413 121.213 122.820 -0.324 0.000 1.968 103 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 103 A C 1.564 178.687 177.584 -0.768 0.000 1.169 103 A CA 1.169 52.815 52.037 -0.652 0.000 0.638 103 A CB -0.474 17.792 19.000 -1.222 0.000 0.812 103 A HN 0.447 nan 8.150 nan 0.000 0.446 104 F N -1.541 118.297 119.950 -0.187 0.000 2.767 104 F HA 0.460 4.987 4.527 -0.000 0.000 0.323 104 F C 1.138 176.910 175.800 -0.047 0.000 1.091 104 F CA 0.388 58.318 58.000 -0.117 0.000 1.192 104 F CB 0.565 39.491 39.000 -0.124 0.000 1.056 104 F HN 0.402 nan 8.300 nan 0.000 0.571 105 G N 1.007 109.885 108.800 0.131 0.000 2.663 105 G HA2 -0.177 3.783 3.960 -0.002 0.000 0.686 105 G HA3 -0.177 3.783 3.960 -0.002 0.000 0.686 105 G C 0.131 175.120 174.900 0.148 0.000 1.246 105 G CA -0.549 44.619 45.100 0.114 0.000 0.795 105 G HN 0.239 nan 8.290 nan 0.000 0.627 106 E N -0.111 120.159 120.200 0.116 0.000 2.150 106 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 106 E C 2.660 179.285 176.600 0.041 0.000 0.985 106 E CA 1.177 57.623 56.400 0.077 0.000 0.814 106 E CB -0.015 29.692 29.700 0.011 0.000 0.752 106 E HN 0.443 nan 8.360 nan 0.000 0.466 107 S N 0.035 115.757 115.700 0.036 0.000 2.368 107 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 107 S C 2.050 176.662 174.600 0.019 0.000 1.030 107 S CA 0.891 59.102 58.200 0.017 0.000 0.999 107 S CB -0.044 63.166 63.200 0.017 0.000 0.844 107 S HN 0.073 nan 8.310 nan 0.000 0.459 108 V N 1.839 121.772 119.914 0.033 0.000 2.379 108 V HA -0.053 4.066 4.120 -0.002 0.000 0.245 108 V C 2.761 178.847 176.094 -0.013 0.000 1.044 108 V CA 1.587 63.886 62.300 -0.002 0.000 1.036 108 V CB -1.167 30.663 31.823 0.012 0.000 0.664 108 V HN 0.582 nan 8.190 nan 0.000 0.453 109 A N -0.341 122.511 122.820 0.053 0.000 1.933 109 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 109 A C 2.391 180.053 177.584 0.131 0.000 1.175 109 A CA 2.052 54.145 52.037 0.093 0.000 0.628 109 A CB -0.607 18.502 19.000 0.182 0.000 0.814 109 A HN 0.329 nan 8.150 nan 0.000 0.444 110 V N 0.010 119.975 119.914 0.086 0.000 2.307 110 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 110 V C 2.568 178.772 176.094 0.184 0.000 1.045 110 V CA 1.823 64.183 62.300 0.099 0.000 1.024 110 V CB -0.641 31.148 31.823 -0.057 0.000 0.651 110 V HN 0.568 nan 8.190 nan 0.000 0.449 111 L N -0.004 121.257 121.223 0.063 0.000 1.994 111 L HA -0.177 4.163 4.340 -0.002 0.000 0.208 111 L C 2.712 179.579 176.870 -0.004 0.000 1.071 111 L CA 1.801 56.655 54.840 0.023 0.000 0.745 111 L CB -0.807 41.244 42.059 -0.014 0.000 0.892 111 L HN 0.380 nan 8.230 nan 0.000 0.431 112 A N -0.032 122.760 122.820 -0.046 0.000 2.019 112 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 112 A C 2.308 179.853 177.584 -0.065 0.000 1.164 112 A CA 1.641 53.615 52.037 -0.105 0.000 0.644 112 A CB -0.991 17.904 19.000 -0.174 0.000 0.805 112 A HN 0.489 nan 8.150 nan 0.000 0.449 113 G N -0.237 108.563 108.800 -0.000 0.000 2.404 113 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.214 113 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.214 113 G C 1.118 175.959 174.900 -0.099 0.000 1.189 113 G CA 1.003 46.017 45.100 -0.143 0.000 0.789 113 G HN 0.419 nan 8.290 nan 0.000 0.533 114 D N 1.146 121.575 120.400 0.049 0.000 2.158 114 D HA -0.091 4.548 4.640 -0.002 0.000 0.197 114 D C 2.749 179.073 176.300 0.039 0.000 0.995 114 D CA 1.231 55.271 54.000 0.067 0.000 0.846 114 D CB -0.344 40.513 40.800 0.094 0.000 0.941 114 D HN 0.305 nan 8.370 nan 0.000 0.456 115 A N 0.580 123.403 122.820 0.005 0.000 1.855 115 A HA -0.113 4.206 4.320 -0.002 0.000 0.215 115 A C 2.413 180.036 177.584 0.065 0.000 1.191 115 A CA 0.886 52.923 52.037 -0.000 0.000 0.613 115 A CB -0.826 18.105 19.000 -0.116 0.000 0.829 115 A HN 0.208 nan 8.150 nan 0.000 0.442 116 L N -0.874 120.363 121.223 0.022 0.000 2.079 116 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 116 L C 2.534 179.471 176.870 0.112 0.000 1.081 116 L CA 1.150 56.034 54.840 0.074 0.000 0.752 116 L CB -0.560 41.498 42.059 -0.001 0.000 0.896 116 L HN 0.475 nan 8.230 nan 0.000 0.433 117 L N -1.179 120.092 121.223 0.081 0.000 2.056 117 L HA -0.159 4.181 4.340 -0.002 0.000 0.207 117 L C 2.574 179.598 176.870 0.257 0.000 1.078 117 L CA 1.774 56.696 54.840 0.135 0.000 0.749 117 L CB -0.657 41.465 42.059 0.105 0.000 0.901 117 L HN 0.097 nan 8.230 nan 0.000 0.433 118 S N -1.133 114.695 115.700 0.212 0.000 2.338 118 S HA -0.198 4.271 4.470 -0.002 0.000 0.218 118 S C 1.957 176.711 174.600 0.257 0.000 1.032 118 S CA 1.323 59.659 58.200 0.227 0.000 0.999 118 S CB -0.641 62.652 63.200 0.154 0.000 0.905 118 S HN 0.554 nan 8.310 nan 0.000 0.439 119 F N 2.203 122.215 119.950 0.103 0.000 2.307 119 F HA -0.113 4.413 4.527 -0.002 0.000 0.301 119 F C 2.068 177.921 175.800 0.090 0.000 1.076 119 F CA 1.005 59.055 58.000 0.084 0.000 1.383 119 F CB -0.326 38.689 39.000 0.025 0.000 1.055 119 F HN 0.261 nan 8.300 nan 0.000 0.526 120 A N -0.152 122.655 122.820 -0.021 0.000 1.898 120 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 120 A C 1.955 179.363 177.584 -0.293 0.000 1.181 120 A CA 1.538 53.465 52.037 -0.184 0.000 0.620 120 A CB -1.306 17.578 19.000 -0.194 0.000 0.819 120 A HN 0.413 nan 8.150 nan 0.000 0.442 121 F N -0.110 119.784 119.950 -0.094 0.000 2.186 121 F HA -0.074 4.456 4.527 0.005 0.000 0.299 121 F C 2.347 178.070 175.800 -0.128 0.000 1.090 121 F CA 1.579 59.528 58.000 -0.084 0.000 1.307 121 F CB -0.209 38.765 39.000 -0.044 0.000 1.019 121 F HN 0.378 nan 8.300 nan 0.000 0.489 122 E N -0.593 119.593 120.200 -0.024 0.000 2.051 122 E HA -0.295 4.054 4.350 -0.002 0.000 0.192 122 E C 2.149 178.621 176.600 -0.214 0.000 0.991 122 E CA 1.471 57.810 56.400 -0.101 0.000 0.799 122 E CB -0.200 29.432 29.700 -0.113 0.000 0.748 122 E HN 0.426 nan 8.360 nan 0.000 0.449 123 H N 0.074 118.793 119.070 -0.586 0.000 2.267 123 H HA -0.127 4.428 4.556 -0.002 0.000 0.297 123 H C 2.027 177.208 175.328 -0.245 0.000 1.080 123 H CA 2.224 57.972 56.048 -0.500 0.000 1.278 123 H CB -0.430 28.926 29.762 -0.676 0.000 1.365 123 H HN 0.042 nan 8.280 nan 0.000 0.489 124 V N 0.740 120.503 119.914 -0.252 0.000 2.255 124 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 124 V C 2.778 178.770 176.094 -0.170 0.000 1.051 124 V CA 1.937 64.102 62.300 -0.225 0.000 1.018 124 V CB -1.441 30.272 31.823 -0.182 0.000 0.641 124 V HN 0.684 nan 8.190 nan 0.000 0.445 125 A N -0.166 122.590 122.820 -0.107 0.000 1.892 125 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 125 A C 2.261 179.802 177.584 -0.071 0.000 1.188 125 A CA 2.588 54.591 52.037 -0.056 0.000 0.631 125 A CB -0.677 18.321 19.000 -0.003 0.000 0.822 125 A HN 0.652 nan 8.150 nan 0.000 0.447 126 A N -1.949 120.813 122.820 -0.097 0.000 2.169 126 A HA 0.594 4.914 4.320 -0.002 0.000 0.210 126 A C 1.968 179.484 177.584 -0.112 0.000 1.168 126 A CA 1.166 53.156 52.037 -0.077 0.000 0.813 126 A CB -0.203 18.775 19.000 -0.037 0.000 0.861 126 A HN 1.029 nan 8.150 nan 0.000 0.481 127 A N -0.995 121.693 122.820 -0.220 0.000 2.343 127 A HA 0.328 4.647 4.320 -0.002 0.000 0.223 127 A C 0.812 178.275 177.584 -0.202 0.000 1.214 127 A CA 0.328 52.223 52.037 -0.237 0.000 0.900 127 A CB -0.282 18.459 19.000 -0.432 0.000 0.942 127 A HN 0.175 nan 8.150 nan 0.000 0.507 128 T N 2.834 117.277 114.554 -0.185 0.000 2.751 128 T HA 0.269 4.618 4.350 -0.002 0.000 0.290 128 T C -0.296 174.355 174.700 -0.081 0.000 0.919 128 T CA 0.265 62.288 62.100 -0.129 0.000 1.136 128 T CB 0.158 68.959 68.868 -0.111 0.000 0.875 128 T HN 0.092 nan 8.240 nan 0.000 0.532 129 K N 1.909 122.270 120.400 -0.065 0.000 2.221 129 K HA 0.634 4.953 4.320 -0.002 0.000 0.258 129 K C 0.965 177.544 176.600 -0.034 0.000 0.944 129 K CA -0.900 55.361 56.287 -0.043 0.000 0.823 129 K CB 1.683 34.162 32.500 -0.034 0.000 1.113 129 K HN 0.746 nan 8.250 nan 0.000 0.431 130 G N 0.179 108.963 108.800 -0.026 0.000 2.141 130 G HA2 0.041 4.000 3.960 -0.002 0.000 0.164 130 G HA3 0.041 4.000 3.960 -0.002 0.000 0.164 130 G C -0.301 174.588 174.900 -0.019 0.000 1.009 130 G CA -0.109 44.979 45.100 -0.020 0.000 0.677 130 G HN 0.845 nan 8.290 nan 0.000 0.508 131 A N 0.031 122.839 122.820 -0.020 0.000 2.540 131 A HA 0.869 5.188 4.320 -0.002 0.000 0.297 131 A C -2.605 174.969 177.584 -0.016 0.000 1.056 131 A CA -0.785 51.241 52.037 -0.017 0.000 0.700 131 A CB 2.062 21.049 19.000 -0.022 0.000 1.280 131 A HN 0.333 nan 8.150 nan 0.000 0.398 132 P HA 0.259 nan 4.420 nan 0.000 0.272 132 P C -2.193 175.102 177.300 -0.009 0.000 1.230 132 P CA -0.985 62.110 63.100 -0.009 0.000 0.788 132 P CB 0.363 32.060 31.700 -0.005 0.000 0.949 133 P HA -0.231 nan 4.420 nan 0.000 0.216 133 P C 1.225 178.523 177.300 -0.003 0.000 1.154 133 P CA 1.948 65.044 63.100 -0.007 0.000 0.865 133 P CB -0.126 31.571 31.700 -0.004 0.000 0.789 134 E N -0.832 119.367 120.200 -0.001 0.000 2.358 134 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 134 E C 2.023 178.624 176.600 0.001 0.000 1.010 134 E CA 0.622 57.023 56.400 0.002 0.000 0.856 134 E CB -0.738 28.964 29.700 0.003 0.000 0.795 134 E HN 0.163 nan 8.360 nan 0.000 0.504 135 R N 0.873 121.372 120.500 -0.002 0.000 2.062 135 R HA 0.061 4.400 4.340 -0.002 0.000 0.226 135 R C 2.110 178.406 176.300 -0.006 0.000 1.125 135 R CA 1.129 57.226 56.100 -0.003 0.000 0.966 135 R CB -0.183 30.113 30.300 -0.006 0.000 0.861 135 R HN 0.219 nan 8.270 nan 0.000 0.433 136 I N 0.492 121.055 120.570 -0.011 0.000 2.127 136 I HA -0.290 3.879 4.170 -0.002 0.000 0.241 136 I C 2.259 178.376 176.117 0.000 0.000 1.075 136 I CA 1.231 62.522 61.300 -0.015 0.000 1.334 136 I CB -0.375 37.613 38.000 -0.021 0.000 1.040 136 I HN 0.038 nan 8.210 nan 0.000 0.405 137 V N 0.991 120.909 119.914 0.007 0.000 2.324 137 V HA -0.326 3.793 4.120 -0.002 0.000 0.250 137 V C 2.672 178.781 176.094 0.025 0.000 1.060 137 V CA 2.174 64.486 62.300 0.020 0.000 1.042 137 V CB -0.883 30.950 31.823 0.015 0.000 0.650 137 V HN 0.449 nan 8.190 nan 0.000 0.450 138 R N -0.342 120.167 120.500 0.015 0.000 2.092 138 R HA -0.113 4.226 4.340 -0.002 0.000 0.231 138 R C 2.210 178.520 176.300 0.016 0.000 1.119 138 R CA 1.477 57.587 56.100 0.016 0.000 0.970 138 R CB -0.232 30.073 30.300 0.009 0.000 0.864 138 R HN 0.404 nan 8.270 nan 0.000 0.440 139 V N 1.389 121.307 119.914 0.006 0.000 2.358 139 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 139 V C 2.326 178.425 176.094 0.009 0.000 1.047 139 V CA 1.599 63.895 62.300 -0.006 0.000 1.035 139 V CB -0.303 31.505 31.823 -0.026 0.000 0.658 139 V HN 0.315 nan 8.190 nan 0.000 0.452 140 L N 0.258 121.506 121.223 0.041 0.000 2.083 140 L HA -0.071 4.269 4.340 -0.002 0.000 0.209 140 L C 2.605 179.583 176.870 0.180 0.000 1.083 140 L CA 1.768 56.685 54.840 0.127 0.000 0.752 140 L CB -1.058 41.112 42.059 0.186 0.000 0.899 140 L HN 0.446 nan 8.230 nan 0.000 0.433 141 G N -0.926 107.936 108.800 0.103 0.000 2.408 141 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 141 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 141 G C 1.506 176.450 174.900 0.073 0.000 1.150 141 G CA 0.276 45.427 45.100 0.085 0.000 0.776 141 G HN 0.241 nan 8.290 nan 0.000 0.542 142 E N -0.048 120.180 120.200 0.047 0.000 2.106 142 E HA -0.073 4.277 4.350 -0.002 0.000 0.192 142 E C 2.470 179.085 176.600 0.026 0.000 0.984 142 E CA 0.557 56.971 56.400 0.023 0.000 0.806 142 E CB -0.268 29.433 29.700 0.002 0.000 0.750 142 E HN 0.399 nan 8.360 nan 0.000 0.458 143 L N 0.802 122.046 121.223 0.034 0.000 2.109 143 L HA -0.025 4.314 4.340 -0.002 0.000 0.207 143 L C 2.172 179.124 176.870 0.138 0.000 1.086 143 L CA 1.823 56.668 54.840 0.009 0.000 0.760 143 L CB -0.700 41.273 42.059 -0.143 0.000 0.910 143 L HN 0.004 nan 8.230 nan 0.000 0.437 144 A N -0.894 122.083 122.820 0.262 0.000 1.865 144 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 144 A C 2.250 179.915 177.584 0.134 0.000 1.191 144 A CA 2.255 54.453 52.037 0.270 0.000 0.623 144 A CB -1.227 17.876 19.000 0.173 0.000 0.826 144 A HN 0.279 nan 8.150 nan 0.000 0.444 145 V N 1.060 121.025 119.914 0.086 0.000 2.392 145 V HA -0.243 3.876 4.120 -0.002 0.000 0.249 145 V C 2.942 179.056 176.094 0.034 0.000 1.059 145 V CA 2.398 64.730 62.300 0.054 0.000 1.051 145 V CB -0.914 30.931 31.823 0.036 0.000 0.658 145 V HN 0.834 nan 8.190 nan 0.000 0.455 146 S N 0.767 116.476 115.700 0.016 0.000 2.453 146 S HA -0.024 4.445 4.470 -0.002 0.000 0.231 146 S C 1.711 176.308 174.600 -0.006 0.000 1.005 146 S CA 1.283 59.465 58.200 -0.029 0.000 0.949 146 S CB -0.481 62.684 63.200 -0.059 0.000 0.774 146 S HN 0.778 nan 8.310 nan 0.000 0.510 147 I N -1.494 119.105 120.570 0.048 0.000 4.018 147 I HA 0.502 4.671 4.170 -0.002 0.000 0.337 147 I C 1.160 177.332 176.117 0.093 0.000 1.327 147 I CA -0.512 60.829 61.300 0.068 0.000 1.100 147 I CB -0.428 37.628 38.000 0.093 0.000 1.025 147 I HN 0.211 nan 8.210 nan 0.000 0.396 148 G N 1.049 109.905 108.800 0.092 0.000 2.489 148 G HA2 0.126 4.085 3.960 -0.002 0.000 0.271 148 G HA3 0.126 4.085 3.960 -0.002 0.000 0.271 148 G C 0.523 175.491 174.900 0.113 0.000 1.427 148 G CA -0.029 45.127 45.100 0.093 0.000 1.057 148 G HN 0.208 nan 8.290 nan 0.000 0.532 149 S N -0.409 115.355 115.700 0.107 0.000 2.603 149 S HA 0.022 4.491 4.470 -0.002 0.000 0.229 149 S C 1.017 175.725 174.600 0.179 0.000 0.972 149 S CA 0.660 58.935 58.200 0.126 0.000 0.935 149 S CB -0.061 63.193 63.200 0.090 0.000 0.769 149 S HN 0.595 nan 8.310 nan 0.000 0.536 150 E N 0.415 120.726 120.200 0.185 0.000 2.736 150 E HA 0.366 4.715 4.350 -0.002 0.000 0.208 150 E C 0.712 177.456 176.600 0.240 0.000 0.996 150 E CA -0.384 56.161 56.400 0.241 0.000 1.104 150 E CB 0.951 30.745 29.700 0.157 0.000 1.111 150 E HN 0.413 nan 8.360 nan 0.000 0.455 151 G N 0.195 109.163 108.800 0.281 0.000 2.791 151 G HA2 0.058 4.017 3.960 -0.002 0.000 0.158 151 G HA3 0.058 4.017 3.960 -0.002 0.000 0.158 151 G C 0.377 175.373 174.900 0.160 0.000 1.193 151 G CA -0.603 44.570 45.100 0.122 0.000 1.032 151 G HN 0.139 nan 8.290 nan 0.000 0.557 152 L N 0.572 121.833 121.223 0.063 0.000 1.997 152 L HA -0.152 4.187 4.340 -0.002 0.000 0.216 152 L C 2.821 179.766 176.870 0.126 0.000 1.074 152 L CA 2.372 57.258 54.840 0.077 0.000 0.763 152 L CB -0.462 41.624 42.059 0.046 0.000 0.890 152 L HN 0.254 nan 8.230 nan 0.000 0.434 153 V N 0.236 120.224 119.914 0.123 0.000 2.343 153 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 153 V C 2.857 179.037 176.094 0.143 0.000 1.051 153 V CA 1.706 64.079 62.300 0.123 0.000 1.036 153 V CB -1.121 30.767 31.823 0.108 0.000 0.654 153 V HN 0.650 nan 8.190 nan 0.000 0.451 154 A N 0.600 123.532 122.820 0.187 0.000 1.883 154 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 154 A C 2.448 180.176 177.584 0.239 0.000 1.186 154 A CA 2.195 54.361 52.037 0.215 0.000 0.624 154 A CB -1.384 17.794 19.000 0.297 0.000 0.822 154 A HN 0.530 nan 8.150 nan 0.000 0.444 155 G N -1.193 107.773 108.800 0.278 0.000 2.491 155 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 155 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 155 G C 1.591 176.592 174.900 0.167 0.000 1.180 155 G CA 1.048 46.310 45.100 0.270 0.000 0.774 155 G HN 0.503 nan 8.290 nan 0.000 0.562 156 Q N -0.065 119.820 119.800 0.143 0.000 2.077 156 Q HA -0.118 4.221 4.340 -0.002 0.000 0.206 156 Q C 2.988 179.034 176.000 0.077 0.000 0.989 156 Q CA 1.663 57.530 55.803 0.106 0.000 0.853 156 Q CB -0.613 28.188 28.738 0.105 0.000 0.907 156 Q HN 0.426 nan 8.270 nan 0.000 0.418 157 V N 0.222 120.180 119.914 0.074 0.000 2.548 157 V HA -0.157 3.962 4.120 -0.002 0.000 0.249 157 V C 2.349 178.454 176.094 0.018 0.000 1.055 157 V CA 1.106 63.432 62.300 0.044 0.000 1.065 157 V CB -0.340 31.508 31.823 0.042 0.000 0.681 157 V HN 0.099 nan 8.190 nan 0.000 0.462 158 V N 0.164 120.083 119.914 0.008 0.000 2.970 158 V HA -0.154 3.965 4.120 -0.002 0.000 0.260 158 V C 2.141 178.218 176.094 -0.029 0.000 1.100 158 V CA 1.847 64.114 62.300 -0.055 0.000 1.122 158 V CB -0.446 31.268 31.823 -0.182 0.000 0.721 158 V HN 0.538 nan 8.190 nan 0.000 0.483 159 D N 0.372 120.771 120.400 -0.002 0.000 2.183 159 D HA -0.091 4.548 4.640 -0.002 0.000 0.205 159 D C 2.102 178.418 176.300 0.026 0.000 0.962 159 D CA 1.521 55.524 54.000 0.004 0.000 0.849 159 D CB 0.183 41.000 40.800 0.028 0.000 0.978 159 D HN 0.373 nan 8.370 nan 0.000 0.488 160 V N -1.075 118.855 119.914 0.028 0.000 2.488 160 V HA -0.031 4.088 4.120 -0.002 0.000 0.246 160 V C 1.892 177.996 176.094 0.017 0.000 1.046 160 V CA 0.754 63.069 62.300 0.025 0.000 1.053 160 V CB -0.944 30.893 31.823 0.024 0.000 0.679 160 V HN 0.156 nan 8.190 nan 0.000 0.458 161 C N 1.860 121.168 119.300 0.013 0.000 2.269 161 C HA 0.584 5.043 4.460 -0.002 0.000 0.378 161 C C 1.229 176.226 174.990 0.012 0.000 1.319 161 C CA 0.575 59.596 59.018 0.005 0.000 1.721 161 C CB -2.305 25.431 27.740 -0.006 0.000 1.998 161 C HN 0.697 nan 8.230 nan 0.000 0.582 162 S N -0.554 115.162 115.700 0.026 0.000 2.906 162 S HA -0.003 4.466 4.470 -0.002 0.000 0.195 162 S C 0.186 174.812 174.600 0.042 0.000 0.778 162 S CA -0.364 57.861 58.200 0.041 0.000 0.980 162 S CB -0.419 62.866 63.200 0.142 0.000 1.469 162 S HN 0.724 nan 8.310 nan 0.000 0.550 163 E N 1.716 121.930 120.200 0.024 0.000 2.304 163 E HA 0.385 4.734 4.350 -0.002 0.000 0.212 163 E C 0.735 177.342 176.600 0.011 0.000 1.185 163 E CA -0.096 56.317 56.400 0.021 0.000 1.326 163 E CB -0.301 29.411 29.700 0.021 0.000 1.283 163 E HN 0.552 nan 8.360 nan 0.000 0.440 164 G N 1.144 109.946 108.800 0.004 0.000 5.362 164 G HA2 0.082 4.041 3.960 -0.002 0.000 0.208 164 G HA3 0.082 4.041 3.960 -0.002 0.000 0.208 164 G C -0.100 174.789 174.900 -0.018 0.000 1.166 164 G CA -0.518 44.578 45.100 -0.005 0.000 0.659 164 G HN 0.017 nan 8.290 nan 0.000 0.249 165 M N -0.024 119.563 119.600 -0.022 0.000 2.416 165 M HA 0.815 5.295 4.480 -0.002 0.000 0.227 165 M C 1.212 177.487 176.300 -0.041 0.000 1.063 165 M CA 0.208 55.479 55.300 -0.048 0.000 1.192 165 M CB 1.102 33.656 32.600 -0.077 0.000 1.274 165 M HN 0.536 nan 8.290 nan 0.000 0.645 166 A N -0.720 122.066 122.820 -0.056 0.000 2.558 166 A HA 0.145 4.464 4.320 -0.002 0.000 0.153 166 A C 0.464 178.017 177.584 -0.052 0.000 1.751 166 A CA -0.213 51.799 52.037 -0.043 0.000 1.222 166 A CB 0.050 19.029 19.000 -0.036 0.000 1.413 166 A HN 0.749 nan 8.150 nan 0.000 0.398 167 E N 1.270 121.422 120.200 -0.079 0.000 2.411 167 E HA 0.257 4.606 4.350 -0.002 0.000 0.204 167 E C -0.069 176.469 176.600 -0.104 0.000 1.059 167 E CA 0.048 56.397 56.400 -0.084 0.000 1.112 167 E CB 0.734 30.377 29.700 -0.094 0.000 1.168 167 E HN 0.506 nan 8.360 nan 0.000 0.445 168 V N -0.767 119.101 119.914 -0.077 0.000 2.390 168 V HA 0.332 4.452 4.120 -0.002 0.000 0.260 168 V C 0.907 176.998 176.094 -0.005 0.000 1.043 168 V CA -0.343 61.946 62.300 -0.018 0.000 1.047 168 V CB 0.154 32.013 31.823 0.060 0.000 1.066 168 V HN 0.202 nan 8.190 nan 0.000 0.481 169 G N 3.525 112.329 108.800 0.007 0.000 2.735 169 G HA2 0.361 4.320 3.960 -0.002 0.000 0.192 169 G HA3 0.361 4.320 3.960 -0.002 0.000 0.192 169 G C 0.496 175.394 174.900 -0.003 0.000 1.547 169 G CA -0.644 44.456 45.100 0.000 0.000 1.080 169 G HN 0.666 nan 8.290 nan 0.000 0.569 170 L N -0.403 120.828 121.223 0.013 0.000 2.693 170 L HA 0.260 4.599 4.340 -0.002 0.000 0.235 170 L C 1.173 178.082 176.870 0.065 0.000 1.127 170 L CA 0.267 55.123 54.840 0.026 0.000 0.914 170 L CB 0.344 42.424 42.059 0.035 0.000 1.193 170 L HN 0.337 nan 8.230 nan 0.000 0.502 171 D N -2.113 118.327 120.400 0.066 0.000 2.422 171 D HA -0.079 4.560 4.640 -0.002 0.000 0.218 171 D C 1.813 178.180 176.300 0.111 0.000 1.047 171 D CA 0.356 54.408 54.000 0.088 0.000 0.885 171 D CB 0.337 41.180 40.800 0.072 0.000 1.035 171 D HN 0.164 nan 8.370 nan 0.000 0.502 172 H N 0.207 119.268 119.070 -0.016 0.000 2.384 172 H HA 0.145 4.700 4.556 -0.002 0.000 0.300 172 H C 1.591 176.883 175.328 -0.060 0.000 1.057 172 H CA 0.870 56.889 56.048 -0.048 0.000 1.370 172 H CB 0.032 29.742 29.762 -0.087 0.000 1.417 172 H HN 0.017 nan 8.280 nan 0.000 0.527 173 L N 0.463 121.603 121.223 -0.138 0.000 2.492 173 L HA 0.087 4.426 4.340 -0.002 0.000 0.223 173 L C 2.059 178.799 176.870 -0.218 0.000 1.132 173 L CA 1.121 55.749 54.840 -0.353 0.000 0.850 173 L CB -0.330 41.488 42.059 -0.402 0.000 0.966 173 L HN 0.413 nan 8.230 nan 0.000 0.454 174 E N -1.370 118.844 120.200 0.023 0.000 2.086 174 E HA -0.202 4.147 4.350 -0.002 0.000 0.190 174 E C 1.984 178.713 176.600 0.215 0.000 0.975 174 E CA 0.640 57.163 56.400 0.205 0.000 0.813 174 E CB -0.189 29.622 29.700 0.185 0.000 0.768 174 E HN 0.435 nan 8.360 nan 0.000 0.457 175 F N 1.716 121.672 119.950 0.010 0.000 2.051 175 F HA -0.159 4.367 4.527 -0.003 0.000 0.296 175 F C 1.953 177.821 175.800 0.114 0.000 1.122 175 F CA 1.673 59.706 58.000 0.054 0.000 1.201 175 F CB -0.314 38.609 39.000 -0.128 0.000 0.978 175 F HN -0.006 nan 8.300 nan 0.000 0.472 176 I N -0.305 120.412 120.570 0.244 0.000 2.118 176 I HA -0.380 3.789 4.170 -0.002 0.000 0.241 176 I C 2.288 178.511 176.117 0.177 0.000 1.070 176 I CA 1.635 63.001 61.300 0.110 0.000 1.327 176 I CB -0.882 36.983 38.000 -0.226 0.000 1.034 176 I HN 0.202 nan 8.210 nan 0.000 0.405 177 H N -1.221 117.949 119.070 0.167 0.000 2.524 177 H HA -0.123 4.432 4.556 -0.002 0.000 0.282 177 H C 1.854 177.293 175.328 0.186 0.000 1.016 177 H CA 1.216 57.377 56.048 0.189 0.000 1.270 177 H CB -0.553 29.367 29.762 0.263 0.000 1.394 177 H HN 0.513 nan 8.280 nan 0.000 0.568 178 H N -1.067 118.111 119.070 0.180 0.000 2.563 178 H HA 0.030 4.585 4.556 -0.002 0.000 0.264 178 H C 1.209 176.426 175.328 -0.185 0.000 0.957 178 H CA 0.805 56.857 56.048 0.006 0.000 1.173 178 H CB 0.455 30.207 29.762 -0.017 0.000 1.420 178 H HN 0.253 nan 8.280 nan 0.000 0.551 179 H N -0.462 118.572 119.070 -0.060 0.000 2.247 179 H HA 0.130 4.685 4.556 -0.002 0.000 0.267 179 H C 0.995 176.316 175.328 -0.012 0.000 0.952 179 H CA 0.698 56.682 56.048 -0.108 0.000 1.250 179 H CB 0.015 29.675 29.762 -0.171 0.000 1.441 179 H HN 0.205 nan 8.280 nan 0.000 0.553 180 K N 1.161 121.682 120.400 0.201 0.000 3.156 180 K HA 0.050 4.369 4.320 -0.002 0.000 0.276 180 K C -0.349 176.325 176.600 0.124 0.000 0.852 180 K CA 1.175 57.557 56.287 0.159 0.000 1.083 180 K CB 0.030 32.636 32.500 0.177 0.000 1.018 180 K HN 0.242 nan 8.250 nan 0.000 0.444 181 T N -2.160 112.424 114.554 0.050 0.000 4.132 181 T HA -0.053 4.297 4.350 -0.002 0.000 0.337 181 T C 1.321 175.948 174.700 -0.121 0.000 1.192 181 T CA 0.178 62.266 62.100 -0.020 0.000 1.665 181 T CB -1.335 67.573 68.868 0.067 0.000 0.895 181 T HN 0.306 nan 8.240 nan 0.000 0.558 182 A N 1.679 124.442 122.820 -0.095 0.000 1.892 182 A HA 0.202 4.521 4.320 -0.002 0.000 0.218 182 A C 2.464 179.876 177.584 -0.286 0.000 1.188 182 A CA 3.019 54.936 52.037 -0.200 0.000 0.631 182 A CB -1.223 17.639 19.000 -0.230 0.000 0.822 182 A HN 0.995 nan 8.150 nan 0.000 0.447 183 A N -0.619 122.021 122.820 -0.300 0.000 1.892 183 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 183 A C 2.163 179.625 177.584 -0.203 0.000 1.188 183 A CA 2.037 53.898 52.037 -0.292 0.000 0.631 183 A CB -0.691 18.157 19.000 -0.253 0.000 0.822 183 A HN 0.786 nan 8.150 nan 0.000 0.447 184 L N -0.697 120.425 121.223 -0.168 0.000 2.109 184 L HA -0.004 4.335 4.340 -0.002 0.000 0.207 184 L C 2.265 179.016 176.870 -0.198 0.000 1.086 184 L CA 1.496 56.245 54.840 -0.152 0.000 0.760 184 L CB -0.628 41.357 42.059 -0.123 0.000 0.910 184 L HN 0.384 nan 8.230 nan 0.000 0.437 185 L N -0.832 120.234 121.223 -0.262 0.000 2.017 185 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 185 L C 2.682 179.427 176.870 -0.208 0.000 1.073 185 L CA 1.765 56.438 54.840 -0.279 0.000 0.745 185 L CB -0.532 41.315 42.059 -0.354 0.000 0.894 185 L HN 0.434 nan 8.230 nan 0.000 0.432 186 Q N -0.180 119.491 119.800 -0.216 0.000 2.030 186 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 186 Q C 2.167 178.090 176.000 -0.129 0.000 0.986 186 Q CA 1.948 57.640 55.803 -0.185 0.000 0.843 186 Q CB -0.405 28.191 28.738 -0.237 0.000 0.904 186 Q HN 0.516 nan 8.270 nan 0.000 0.420 187 G N -0.320 108.401 108.800 -0.131 0.000 2.450 187 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.220 187 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.220 187 G C 1.473 176.323 174.900 -0.082 0.000 1.130 187 G CA 0.968 46.012 45.100 -0.095 0.000 0.760 187 G HN 0.388 nan 8.290 nan 0.000 0.557 188 S N 0.051 115.693 115.700 -0.097 0.000 2.359 188 S HA -0.138 4.331 4.470 -0.002 0.000 0.224 188 S C 2.495 177.068 174.600 -0.045 0.000 1.035 188 S CA 1.256 59.408 58.200 -0.080 0.000 1.018 188 S CB -0.356 62.786 63.200 -0.097 0.000 0.876 188 S HN 0.206 nan 8.310 nan 0.000 0.448 189 V N 1.470 121.367 119.914 -0.028 0.000 2.295 189 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 189 V C 2.341 178.438 176.094 0.005 0.000 1.049 189 V CA 1.446 63.757 62.300 0.018 0.000 1.024 189 V CB -0.775 31.096 31.823 0.079 0.000 0.648 189 V HN 0.332 nan 8.190 nan 0.000 0.447 190 V N 0.020 119.928 119.914 -0.009 0.000 2.295 190 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 190 V C 2.335 178.419 176.094 -0.017 0.000 1.049 190 V CA 2.016 64.310 62.300 -0.009 0.000 1.024 190 V CB -0.544 31.268 31.823 -0.018 0.000 0.648 190 V HN 0.448 nan 8.190 nan 0.000 0.447 191 L N 0.248 121.452 121.223 -0.031 0.000 2.042 191 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 191 L C 2.673 179.525 176.870 -0.030 0.000 1.076 191 L CA 2.028 56.846 54.840 -0.036 0.000 0.749 191 L CB -1.590 40.435 42.059 -0.056 0.000 0.893 191 L HN 0.486 nan 8.230 nan 0.000 0.432 192 G N -0.129 108.655 108.800 -0.028 0.000 2.421 192 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 192 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 192 G C 1.819 176.705 174.900 -0.023 0.000 1.171 192 G CA 0.885 45.970 45.100 -0.025 0.000 0.775 192 G HN 0.463 nan 8.290 nan 0.000 0.543 193 A N 0.616 123.425 122.820 -0.018 0.000 1.940 193 A HA 0.023 4.342 4.320 -0.002 0.000 0.219 193 A C 2.399 179.984 177.584 0.001 0.000 1.176 193 A CA 1.407 53.438 52.037 -0.010 0.000 0.631 193 A CB -0.337 18.667 19.000 0.007 0.000 0.814 193 A HN 0.398 nan 8.150 nan 0.000 0.446 194 I N -0.755 119.814 120.570 -0.002 0.000 2.406 194 I HA -0.148 4.021 4.170 -0.002 0.000 0.249 194 I C 2.191 178.305 176.117 -0.005 0.000 1.122 194 I CA 0.672 61.972 61.300 0.000 0.000 1.431 194 I CB -0.170 37.828 38.000 -0.003 0.000 1.087 194 I HN 0.252 nan 8.210 nan 0.000 0.424 195 L N 0.347 121.562 121.223 -0.013 0.000 2.201 195 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 195 L C 2.318 179.180 176.870 -0.013 0.000 1.105 195 L CA 1.145 55.974 54.840 -0.018 0.000 0.775 195 L CB -0.631 41.412 42.059 -0.028 0.000 0.913 195 L HN 0.316 nan 8.230 nan 0.000 0.440 196 G N -1.426 107.368 108.800 -0.010 0.000 2.985 196 G HA2 0.209 4.168 3.960 -0.002 0.000 0.209 196 G HA3 0.209 4.168 3.960 -0.002 0.000 0.209 196 G C 1.147 176.049 174.900 0.003 0.000 1.165 196 G CA 0.479 45.575 45.100 -0.007 0.000 0.776 196 G HN 0.481 nan 8.290 nan 0.000 0.541 197 G N -0.898 107.906 108.800 0.006 0.000 2.132 197 G HA2 0.054 4.013 3.960 -0.002 0.000 0.228 197 G HA3 0.054 4.013 3.960 -0.002 0.000 0.228 197 G C 0.701 175.617 174.900 0.027 0.000 1.000 197 G CA 0.098 45.206 45.100 0.014 0.000 0.693 197 G HN 1.030 nan 8.290 nan 0.000 0.515 198 G N 0.112 108.931 108.800 0.032 0.000 2.484 198 G HA2 0.442 4.401 3.960 -0.002 0.000 0.235 198 G HA3 0.442 4.401 3.960 -0.002 0.000 0.235 198 G C 0.519 175.450 174.900 0.052 0.000 1.282 198 G CA 0.019 45.154 45.100 0.058 0.000 0.857 198 G HN 0.462 nan 8.290 nan 0.000 0.571 199 K N 1.460 121.900 120.400 0.067 0.000 2.107 199 K HA 0.190 4.509 4.320 -0.002 0.000 0.251 199 K C 0.946 177.569 176.600 0.039 0.000 1.012 199 K CA -0.788 55.528 56.287 0.048 0.000 0.920 199 K CB 1.026 33.558 32.500 0.054 0.000 1.033 199 K HN 0.376 nan 8.250 nan 0.000 0.478 200 E N 1.601 121.814 120.200 0.022 0.000 2.097 200 E HA -0.234 4.115 4.350 -0.002 0.000 0.196 200 E C 1.689 178.283 176.600 -0.009 0.000 1.000 200 E CA 1.438 57.844 56.400 0.009 0.000 0.804 200 E CB 0.034 29.736 29.700 0.004 0.000 0.740 200 E HN 0.689 nan 8.360 nan 0.000 0.454 201 E N 0.449 120.637 120.200 -0.020 0.000 2.150 201 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 201 E C 1.693 178.196 176.600 -0.163 0.000 0.985 201 E CA 0.797 57.146 56.400 -0.085 0.000 0.814 201 E CB 0.135 29.786 29.700 -0.081 0.000 0.752 201 E HN 0.309 nan 8.360 nan 0.000 0.466 202 E N -0.258 119.912 120.200 -0.049 0.000 2.072 202 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 202 E C 2.151 178.810 176.600 0.098 0.000 0.982 202 E CA 1.108 57.550 56.400 0.070 0.000 0.803 202 E CB 0.212 30.064 29.700 0.255 0.000 0.755 202 E HN 0.135 nan 8.360 nan 0.000 0.453 203 V N 1.444 121.390 119.914 0.053 0.000 2.407 203 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 203 V C 2.311 178.419 176.094 0.024 0.000 1.055 203 V CA 1.741 64.066 62.300 0.042 0.000 1.049 203 V CB -0.662 31.176 31.823 0.025 0.000 0.662 203 V HN 0.298 nan 8.190 nan 0.000 0.455 204 A N -0.542 122.272 122.820 -0.010 0.000 1.902 204 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 204 A C 2.333 179.906 177.584 -0.020 0.000 1.181 204 A CA 1.613 53.636 52.037 -0.023 0.000 0.623 204 A CB -0.393 18.577 19.000 -0.049 0.000 0.818 204 A HN 0.361 nan 8.150 nan 0.000 0.443 205 K N -0.228 120.137 120.400 -0.058 0.000 2.025 205 K HA 0.023 4.342 4.320 -0.002 0.000 0.207 205 K C 1.906 178.575 176.600 0.116 0.000 1.049 205 K CA 1.151 57.417 56.287 -0.035 0.000 0.933 205 K CB -0.635 31.735 32.500 -0.216 0.000 0.714 205 K HN 0.556 nan 8.250 nan 0.000 0.438 206 L N 0.262 121.576 121.223 0.152 0.000 2.141 206 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 206 L C 2.719 179.708 176.870 0.199 0.000 1.094 206 L CA 0.874 55.829 54.840 0.193 0.000 0.763 206 L CB -0.302 41.825 42.059 0.113 0.000 0.908 206 L HN 0.167 nan 8.230 nan 0.000 0.437 207 R N 0.716 121.277 120.500 0.101 0.000 2.075 207 R HA -0.206 4.133 4.340 -0.002 0.000 0.232 207 R C 2.343 178.670 176.300 0.046 0.000 1.126 207 R CA 1.608 57.738 56.100 0.050 0.000 0.963 207 R CB -0.006 30.306 30.300 0.020 0.000 0.858 207 R HN 0.188 nan 8.270 nan 0.000 0.435 208 K N -0.319 120.123 120.400 0.069 0.000 2.025 208 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 208 K C 1.930 178.584 176.600 0.090 0.000 1.049 208 K CA 1.587 57.910 56.287 0.061 0.000 0.933 208 K CB -0.338 32.196 32.500 0.056 0.000 0.714 208 K HN 0.144 nan 8.250 nan 0.000 0.438 209 F N 1.369 121.314 119.950 -0.008 0.000 2.120 209 F HA -0.208 4.318 4.527 -0.002 0.000 0.300 209 F C 1.839 177.619 175.800 -0.034 0.000 1.095 209 F CA 1.559 59.552 58.000 -0.012 0.000 1.249 209 F CB -0.607 38.399 39.000 0.011 0.000 0.995 209 F HN 0.086 nan 8.300 nan 0.000 0.480 210 A N 0.455 123.215 122.820 -0.100 0.000 1.908 210 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 210 A C 2.088 179.505 177.584 -0.279 0.000 1.181 210 A CA 2.097 53.985 52.037 -0.248 0.000 0.627 210 A CB -1.326 17.636 19.000 -0.062 0.000 0.818 210 A HN 0.652 nan 8.150 nan 0.000 0.445 211 N N -0.739 117.858 118.700 -0.172 0.000 2.043 211 N HA -0.187 4.552 4.740 -0.002 0.000 0.193 211 N C 1.768 177.179 175.510 -0.165 0.000 1.037 211 N CA 1.712 54.673 53.050 -0.148 0.000 0.851 211 N CB -0.345 38.119 38.487 -0.038 0.000 1.027 211 N HN 0.559 nan 8.380 nan 0.000 0.422 212 C N 1.062 120.248 119.300 -0.190 0.000 2.432 212 C HA -0.069 4.390 4.460 -0.002 0.000 0.277 212 C C 2.636 177.459 174.990 -0.279 0.000 1.249 212 C CA 0.268 59.161 59.018 -0.209 0.000 1.725 212 C CB -1.315 26.319 27.740 -0.176 0.000 2.028 212 C HN 0.544 nan 8.230 nan 0.000 0.477 213 I N 0.837 121.142 120.570 -0.441 0.000 2.546 213 I HA 0.086 4.255 4.170 -0.002 0.000 0.255 213 I C 2.362 178.355 176.117 -0.207 0.000 1.163 213 I CA 1.730 62.808 61.300 -0.370 0.000 1.457 213 I CB -1.205 36.474 38.000 -0.536 0.000 1.092 213 I HN 0.259 nan 8.210 nan 0.000 0.434 214 G N 2.361 111.024 108.800 -0.228 0.000 2.480 214 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 214 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 214 G C 1.586 176.450 174.900 -0.060 0.000 1.200 214 G CA 1.186 46.187 45.100 -0.165 0.000 0.782 214 G HN 0.395 nan 8.290 nan 0.000 0.554 215 L N 0.333 121.523 121.223 -0.056 0.000 2.046 215 L HA 0.077 4.416 4.340 -0.002 0.000 0.208 215 L C 2.545 179.403 176.870 -0.020 0.000 1.077 215 L CA 1.672 56.530 54.840 0.031 0.000 0.747 215 L CB -0.868 41.223 42.059 0.054 0.000 0.896 215 L HN 0.195 nan 8.230 nan 0.000 0.432 216 L N -1.059 120.099 121.223 -0.109 0.000 2.043 216 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 216 L C 2.364 179.176 176.870 -0.097 0.000 1.075 216 L CA 1.981 56.730 54.840 -0.153 0.000 0.752 216 L CB -0.873 41.066 42.059 -0.201 0.000 0.891 216 L HN 0.354 nan 8.230 nan 0.000 0.432 217 F N -0.411 119.439 119.950 -0.166 0.000 2.134 217 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 217 F C 2.622 178.355 175.800 -0.111 0.000 1.097 217 F CA 1.822 59.736 58.000 -0.143 0.000 1.264 217 F CB -0.092 38.825 39.000 -0.138 0.000 1.001 217 F HN 0.219 nan 8.300 nan 0.000 0.479 218 Q N 0.288 120.187 119.800 0.166 0.000 2.050 218 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 218 Q C 2.104 178.053 176.000 -0.085 0.000 0.980 218 Q CA 2.405 58.241 55.803 0.055 0.000 0.840 218 Q CB -0.701 28.076 28.738 0.066 0.000 0.898 218 Q HN 0.334 nan 8.270 nan 0.000 0.424 219 V N -0.621 119.268 119.914 -0.041 0.000 2.295 219 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 219 V C 2.232 178.282 176.094 -0.073 0.000 1.049 219 V CA 1.671 63.958 62.300 -0.022 0.000 1.024 219 V CB -0.605 31.164 31.823 -0.091 0.000 0.648 219 V HN 0.244 nan 8.190 nan 0.000 0.447 220 V N 0.252 120.074 119.914 -0.154 0.000 2.626 220 V HA -0.268 3.852 4.120 -0.002 0.000 0.252 220 V C 2.192 178.158 176.094 -0.213 0.000 1.067 220 V CA 2.244 64.419 62.300 -0.208 0.000 1.081 220 V CB -0.640 30.989 31.823 -0.325 0.000 0.686 220 V HN 0.623 nan 8.190 nan 0.000 0.468 221 D N 0.206 120.475 120.400 -0.218 0.000 2.097 221 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 221 D C 1.786 178.042 176.300 -0.073 0.000 0.984 221 D CA 1.296 55.202 54.000 -0.157 0.000 0.826 221 D CB -0.075 40.686 40.800 -0.066 0.000 0.973 221 D HN 0.372 nan 8.370 nan 0.000 0.460 222 D N -0.226 120.142 120.400 -0.053 0.000 2.221 222 D HA -0.123 4.516 4.640 -0.002 0.000 0.204 222 D C 2.060 178.363 176.300 0.005 0.000 0.982 222 D CA 0.575 54.572 54.000 -0.004 0.000 0.857 222 D CB -0.124 40.692 40.800 0.028 0.000 0.934 222 D HN 0.425 nan 8.370 nan 0.000 0.475 223 I N 0.073 120.633 120.570 -0.016 0.000 2.500 223 I HA -0.143 4.026 4.170 -0.002 0.000 0.252 223 I C 2.162 178.265 176.117 -0.024 0.000 1.142 223 I CA 0.467 61.760 61.300 -0.013 0.000 1.451 223 I CB -0.009 37.976 38.000 -0.025 0.000 1.093 223 I HN -0.055 nan 8.210 nan 0.000 0.430 224 L N 0.145 121.339 121.223 -0.047 0.000 2.313 224 L HA -0.116 4.223 4.340 -0.002 0.000 0.214 224 L C 1.970 178.829 176.870 -0.018 0.000 1.119 224 L CA 0.713 55.526 54.840 -0.045 0.000 0.809 224 L CB -0.472 41.540 42.059 -0.078 0.000 0.933 224 L HN 0.229 nan 8.230 nan 0.000 0.449 225 D N 0.208 120.604 120.400 -0.007 0.000 2.077 225 D HA -0.127 4.512 4.640 -0.002 0.000 0.196 225 D C 1.951 178.260 176.300 0.014 0.000 0.986 225 D CA 1.775 55.782 54.000 0.011 0.000 0.829 225 D CB -0.064 40.750 40.800 0.023 0.000 0.983 225 D HN 0.284 nan 8.370 nan 0.000 0.453 226 V N -0.569 119.354 119.914 0.015 0.000 3.602 226 V HA 0.165 4.284 4.120 -0.002 0.000 0.289 226 V C 0.569 176.670 176.094 0.012 0.000 1.265 226 V CA 0.504 62.814 62.300 0.017 0.000 1.202 226 V CB -1.127 30.710 31.823 0.022 0.000 1.012 226 V HN 0.147 nan 8.190 nan 0.000 0.431 247 T N -0.546 114.022 114.554 0.024 0.000 2.665 247 T HA 0.511 4.860 4.350 -0.002 0.000 0.303 247 T C 0.327 175.019 174.700 -0.015 0.000 1.334 247 T CA -0.815 61.326 62.100 0.068 0.000 1.011 247 T CB 0.646 69.606 68.868 0.152 0.000 1.573 247 T HN 0.098 nan 8.240 nan 0.000 0.492 248 Y N 0.872 121.255 120.300 0.138 0.000 2.151 248 Y HA 0.053 4.602 4.550 -0.002 0.000 0.284 248 Y C -0.758 175.152 175.900 0.017 0.000 1.166 248 Y CA 1.706 59.833 58.100 0.046 0.000 1.163 248 Y CB -2.244 36.236 38.460 0.033 0.000 0.974 248 Y HN 0.507 nan 8.280 nan 0.000 0.511 249 P HA -0.250 nan 4.420 nan 0.000 0.216 249 P C 1.543 178.881 177.300 0.065 0.000 1.157 249 P CA 2.296 65.454 63.100 0.097 0.000 0.880 249 P CB -0.069 31.676 31.700 0.076 0.000 0.791 250 K N -0.055 120.376 120.400 0.051 0.000 1.991 250 K HA -0.159 4.160 4.320 -0.002 0.000 0.212 250 K C 2.002 178.615 176.600 0.021 0.000 1.049 250 K CA 1.613 57.917 56.287 0.029 0.000 0.932 250 K CB -0.789 31.721 32.500 0.018 0.000 0.717 250 K HN 0.018 nan 8.250 nan 0.000 0.441 251 L N 0.913 122.146 121.223 0.016 0.000 1.944 251 L HA -0.197 4.142 4.340 -0.002 0.000 0.218 251 L C 2.625 179.505 176.870 0.015 0.000 1.075 251 L CA 1.991 56.835 54.840 0.007 0.000 0.767 251 L CB -0.810 41.243 42.059 -0.009 0.000 0.890 251 L HN 0.432 nan 8.230 nan 0.000 0.434 252 I N -2.847 117.740 120.570 0.029 0.000 3.968 252 I HA 0.425 4.594 4.170 -0.002 0.000 0.328 252 I C 0.811 176.943 176.117 0.026 0.000 1.290 252 I CA 0.100 61.410 61.300 0.017 0.000 1.163 252 I CB -0.035 37.963 38.000 -0.003 0.000 1.024 252 I HN 0.257 nan 8.210 nan 0.000 0.413 253 G N 2.321 111.143 108.800 0.037 0.000 3.000 253 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.686 253 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.686 253 G C 0.490 175.413 174.900 0.039 0.000 1.114 253 G CA 0.062 45.184 45.100 0.036 0.000 0.902 253 G HN 1.034 nan 8.290 nan 0.000 0.564 254 V N -0.250 119.689 119.914 0.041 0.000 2.467 254 V HA -0.321 3.798 4.120 -0.002 0.000 0.266 254 V C 2.120 178.236 176.094 0.036 0.000 1.124 254 V CA 3.009 65.332 62.300 0.039 0.000 1.121 254 V CB -0.685 31.157 31.823 0.032 0.000 0.695 254 V HN 1.343 nan 8.190 nan 0.000 0.466 255 E N 0.325 120.543 120.200 0.030 0.000 2.352 255 E HA 0.108 4.457 4.350 -0.002 0.000 0.197 255 E C 1.019 177.638 176.600 0.033 0.000 1.224 255 E CA 0.488 56.905 56.400 0.028 0.000 1.118 255 E CB -0.296 29.417 29.700 0.022 0.000 1.198 255 E HN 0.780 nan 8.360 nan 0.000 0.454 256 K N -1.064 119.361 120.400 0.041 0.000 1.658 256 K HA -0.022 4.297 4.320 -0.002 0.000 0.116 256 K C 1.062 177.703 176.600 0.067 0.000 2.136 256 K CA 0.484 56.802 56.287 0.051 0.000 0.963 256 K CB -0.232 32.289 32.500 0.035 0.000 2.269 256 K HN 0.044 nan 8.250 nan 0.000 0.354 257 S N 0.894 116.630 115.700 0.061 0.000 2.421 257 S HA 0.097 4.566 4.470 -0.002 0.000 0.224 257 S C 1.479 176.126 174.600 0.078 0.000 1.035 257 S CA 0.860 59.104 58.200 0.073 0.000 0.953 257 S CB 0.232 63.480 63.200 0.079 0.000 0.810 257 S HN 0.180 nan 8.310 nan 0.000 0.497 258 K N 0.432 120.867 120.400 0.058 0.000 2.228 258 K HA 0.007 4.326 4.320 -0.002 0.000 0.202 258 K C 1.977 178.609 176.600 0.053 0.000 1.051 258 K CA 1.086 57.400 56.287 0.045 0.000 0.960 258 K CB -0.025 32.499 32.500 0.039 0.000 0.743 258 K HN 0.350 nan 8.250 nan 0.000 0.458 259 E N 0.426 120.668 120.200 0.070 0.000 2.112 259 E HA -0.142 4.208 4.350 -0.002 0.000 0.190 259 E C 1.575 178.234 176.600 0.098 0.000 0.979 259 E CA 0.757 57.201 56.400 0.073 0.000 0.814 259 E CB -0.157 29.587 29.700 0.073 0.000 0.762 259 E HN 0.147 nan 8.360 nan 0.000 0.460 260 F N 0.874 120.785 119.950 -0.066 0.000 2.134 260 F HA -0.042 4.484 4.527 -0.002 0.000 0.299 260 F C 2.038 177.761 175.800 -0.128 0.000 1.097 260 F CA 1.483 59.417 58.000 -0.110 0.000 1.264 260 F CB -0.765 38.123 39.000 -0.186 0.000 1.001 260 F HN 0.133 nan 8.300 nan 0.000 0.479 261 A N -0.428 122.347 122.820 -0.076 0.000 1.933 261 A HA -0.207 4.113 4.320 -0.002 0.000 0.218 261 A C 2.150 179.625 177.584 -0.181 0.000 1.175 261 A CA 1.909 53.832 52.037 -0.190 0.000 0.628 261 A CB -1.004 17.920 19.000 -0.125 0.000 0.814 261 A HN 0.433 nan 8.150 nan 0.000 0.444 262 D N -1.009 119.340 120.400 -0.085 0.000 2.144 262 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 262 D C 2.153 178.404 176.300 -0.082 0.000 0.984 262 D CA 1.015 54.990 54.000 -0.041 0.000 0.834 262 D CB -0.125 40.688 40.800 0.021 0.000 0.955 262 D HN 0.478 nan 8.370 nan 0.000 0.465 263 R N 0.371 120.793 120.500 -0.131 0.000 2.062 263 R HA -0.042 4.297 4.340 -0.002 0.000 0.229 263 R C 2.635 178.807 176.300 -0.212 0.000 1.128 263 R CA 0.434 56.446 56.100 -0.147 0.000 0.960 263 R CB -0.208 30.002 30.300 -0.149 0.000 0.855 263 R HN 0.127 nan 8.270 nan 0.000 0.432 264 L N 0.980 121.990 121.223 -0.355 0.000 1.971 264 L HA -0.277 4.062 4.340 -0.002 0.000 0.215 264 L C 2.373 179.122 176.870 -0.201 0.000 1.072 264 L CA 1.698 56.334 54.840 -0.340 0.000 0.758 264 L CB -0.782 41.002 42.059 -0.459 0.000 0.889 264 L HN 0.295 nan 8.230 nan 0.000 0.433 265 N N 0.103 118.692 118.700 -0.185 0.000 2.060 265 N HA -0.227 4.512 4.740 -0.002 0.000 0.195 265 N C 1.919 177.399 175.510 -0.051 0.000 1.028 265 N CA 1.570 54.546 53.050 -0.123 0.000 0.861 265 N CB -0.061 38.342 38.487 -0.140 0.000 1.029 265 N HN 0.132 nan 8.380 nan 0.000 0.428 266 R N 0.296 120.766 120.500 -0.050 0.000 2.082 266 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 266 R C 2.044 178.342 176.300 -0.003 0.000 1.136 266 R CA 1.645 57.735 56.100 -0.017 0.000 0.935 266 R CB -0.542 29.745 30.300 -0.022 0.000 0.842 266 R HN 0.494 nan 8.270 nan 0.000 0.430 267 E N 0.117 120.301 120.200 -0.028 0.000 2.265 267 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 267 E C 1.710 178.336 176.600 0.043 0.000 0.996 267 E CA 0.928 57.325 56.400 -0.006 0.000 0.832 267 E CB 0.062 29.741 29.700 -0.035 0.000 0.756 267 E HN 0.375 nan 8.360 nan 0.000 0.491 268 A N 0.992 123.839 122.820 0.045 0.000 1.855 268 A HA -0.208 4.111 4.320 -0.002 0.000 0.215 268 A C 2.049 179.827 177.584 0.323 0.000 1.191 268 A CA 1.456 53.602 52.037 0.181 0.000 0.613 268 A CB -0.490 18.539 19.000 0.049 0.000 0.829 268 A HN 0.317 nan 8.150 nan 0.000 0.442 269 Q N -0.848 119.058 119.800 0.177 0.000 2.364 269 Q HA -0.172 4.167 4.340 -0.002 0.000 0.207 269 Q C 1.809 177.846 176.000 0.062 0.000 0.970 269 Q CA 1.289 57.155 55.803 0.105 0.000 0.888 269 Q CB -0.073 28.700 28.738 0.058 0.000 0.951 269 Q HN 0.834 nan 8.270 nan 0.000 0.469 270 E N 0.364 120.603 120.200 0.066 0.000 2.158 270 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 270 E C 1.912 178.545 176.600 0.055 0.000 0.982 270 E CA 0.505 56.930 56.400 0.043 0.000 0.823 270 E CB 0.356 30.075 29.700 0.030 0.000 0.766 270 E HN 0.233 nan 8.360 nan 0.000 0.468 271 Q N 0.206 120.062 119.800 0.093 0.000 2.119 271 Q HA -0.112 4.227 4.340 -0.002 0.000 0.201 271 Q C 2.264 178.324 176.000 0.100 0.000 0.972 271 Q CA 0.809 56.673 55.803 0.101 0.000 0.847 271 Q CB -0.203 28.639 28.738 0.174 0.000 0.903 271 Q HN 0.407 nan 8.270 nan 0.000 0.433 272 L N 0.447 121.705 121.223 0.057 0.000 2.353 272 L HA -0.125 4.214 4.340 -0.002 0.000 0.220 272 L C 2.066 179.015 176.870 0.131 0.000 1.133 272 L CA 0.429 55.311 54.840 0.069 0.000 0.798 272 L CB -0.463 41.526 42.059 -0.116 0.000 0.922 272 L HN 0.193 nan 8.230 nan 0.000 0.445 273 L N -0.842 120.412 121.223 0.050 0.000 2.456 273 L HA -0.214 4.125 4.340 -0.002 0.000 0.224 273 L C 2.382 179.216 176.870 -0.061 0.000 1.148 273 L CA 0.472 55.310 54.840 -0.004 0.000 0.825 273 L CB -0.591 41.459 42.059 -0.016 0.000 0.937 273 L HN 0.336 nan 8.230 nan 0.000 0.450 274 H N 0.066 119.017 119.070 -0.197 0.000 2.456 274 H HA -0.059 4.496 4.556 -0.001 0.000 0.296 274 H C 0.215 175.195 175.328 -0.580 0.000 1.079 274 H CA 0.910 56.688 56.048 -0.451 0.000 1.322 274 H CB 0.078 29.423 29.762 -0.695 0.000 1.388 274 H HN 0.097 nan 8.280 nan 0.000 0.538 275 F N -0.412 119.480 119.950 -0.097 0.000 2.440 275 F HA 0.208 4.734 4.527 -0.002 0.000 0.328 275 F C 0.740 176.493 175.800 -0.078 0.000 1.070 275 F CA -1.104 56.841 58.000 -0.092 0.000 1.011 275 F CB 0.476 39.452 39.000 -0.040 0.000 1.226 275 F HN 0.083 nan 8.300 nan 0.000 0.491 276 H N 4.750 123.885 119.070 0.109 0.000 3.034 276 H HA 0.005 4.560 4.556 -0.002 0.000 0.324 276 H C -1.577 173.782 175.328 0.051 0.000 1.015 276 H CA -1.045 55.035 56.048 0.053 0.000 1.429 276 H CB 1.326 31.121 29.762 0.056 0.000 1.429 276 H HN 0.302 nan 8.280 nan 0.000 0.585 277 P HA -0.182 nan 4.420 nan 0.000 0.219 277 P C 1.434 178.803 177.300 0.114 0.000 1.146 277 P CA 1.257 64.349 63.100 -0.013 0.000 0.808 277 P CB 0.080 31.729 31.700 -0.086 0.000 0.779 278 H N 1.052 120.316 119.070 0.323 0.000 2.357 278 H HA 0.014 4.569 4.556 -0.002 0.000 0.301 278 H C 2.041 177.368 175.328 -0.002 0.000 1.082 278 H CA 1.346 57.480 56.048 0.145 0.000 1.342 278 H CB 0.209 30.040 29.762 0.115 0.000 1.389 278 H HN 0.046 nan 8.280 nan 0.000 0.511 279 R N 0.048 120.602 120.500 0.089 0.000 2.090 279 R HA 0.013 4.352 4.340 -0.002 0.000 0.228 279 R C 2.330 178.513 176.300 -0.194 0.000 1.110 279 R CA 0.858 56.926 56.100 -0.053 0.000 0.973 279 R CB -0.061 30.250 30.300 0.018 0.000 0.869 279 R HN 0.209 nan 8.270 nan 0.000 0.440 280 A N 1.011 123.735 122.820 -0.160 0.000 2.235 280 A HA 0.155 4.474 4.320 -0.002 0.000 0.208 280 A C 2.172 179.540 177.584 -0.359 0.000 1.172 280 A CA 0.859 52.742 52.037 -0.256 0.000 0.786 280 A CB -0.253 18.659 19.000 -0.147 0.000 0.804 280 A HN 0.341 nan 8.150 nan 0.000 0.479 281 A N 1.193 123.729 122.820 -0.472 0.000 1.917 281 A HA -0.090 4.230 4.320 -0.002 0.000 0.219 281 A C 0.193 177.216 177.584 -0.936 0.000 1.182 281 A CA 1.969 53.579 52.037 -0.712 0.000 0.633 281 A CB -1.512 16.885 19.000 -1.005 0.000 0.819 281 A HN 0.453 nan 8.150 nan 0.000 0.448 282 P HA -0.130 nan 4.420 nan 0.000 0.214 282 P C 1.512 178.581 177.300 -0.384 0.000 1.163 282 P CA 0.868 63.467 63.100 -0.836 0.000 0.883 282 P CB -0.142 31.154 31.700 -0.673 0.000 0.788 283 L N -1.449 119.591 121.223 -0.305 0.000 2.131 283 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 283 L C 2.355 179.172 176.870 -0.089 0.000 1.092 283 L CA 1.217 55.958 54.840 -0.165 0.000 0.759 283 L CB -0.718 41.140 42.059 -0.335 0.000 0.903 283 L HN -0.038 nan 8.230 nan 0.000 0.435 284 I N -0.270 120.195 120.570 -0.176 0.000 2.226 284 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 284 I C 2.792 178.884 176.117 -0.041 0.000 1.100 284 I CA 1.094 62.341 61.300 -0.089 0.000 1.374 284 I CB -0.435 37.485 38.000 -0.133 0.000 1.057 284 I HN 0.191 nan 8.210 nan 0.000 0.413 285 A N 1.216 123.984 122.820 -0.087 0.000 1.835 285 A HA -0.168 4.151 4.320 -0.002 0.000 0.215 285 A C 2.274 179.904 177.584 0.076 0.000 1.199 285 A CA 1.413 53.459 52.037 0.014 0.000 0.615 285 A CB -1.067 18.018 19.000 0.142 0.000 0.838 285 A HN 0.351 nan 8.150 nan 0.000 0.444 286 L N -0.590 120.692 121.223 0.097 0.000 2.129 286 L HA -0.278 4.061 4.340 -0.002 0.000 0.212 286 L C 3.016 179.998 176.870 0.186 0.000 1.087 286 L CA 1.059 56.010 54.840 0.186 0.000 0.757 286 L CB -0.525 41.645 42.059 0.185 0.000 0.896 286 L HN 0.493 nan 8.230 nan 0.000 0.434 287 A N -0.005 122.901 122.820 0.143 0.000 1.873 287 A HA -0.185 4.134 4.320 -0.002 0.000 0.215 287 A C 2.082 179.647 177.584 -0.031 0.000 1.186 287 A CA 1.703 53.791 52.037 0.086 0.000 0.616 287 A CB -0.467 18.624 19.000 0.152 0.000 0.823 287 A HN 0.425 nan 8.150 nan 0.000 0.442 288 N N -1.493 117.196 118.700 -0.018 0.000 2.244 288 N HA -0.150 4.589 4.740 -0.002 0.000 0.183 288 N C 1.551 176.993 175.510 -0.114 0.000 1.016 288 N CA 1.565 54.557 53.050 -0.097 0.000 0.866 288 N CB -0.504 38.001 38.487 0.030 0.000 0.980 288 N HN 0.726 nan 8.380 nan 0.000 0.430 289 Y N 1.373 121.609 120.300 -0.106 0.000 2.293 289 Y HA 0.016 4.565 4.550 -0.002 0.000 0.291 289 Y C 2.131 177.971 175.900 -0.100 0.000 1.137 289 Y CA 1.084 59.150 58.100 -0.056 0.000 1.202 289 Y CB -0.142 38.335 38.460 0.028 0.000 0.990 289 Y HN -0.057 nan 8.280 nan 0.000 0.537 290 I N -0.002 120.487 120.570 -0.135 0.000 2.439 290 I HA -0.240 3.929 4.170 -0.002 0.000 0.251 290 I C 2.540 178.410 176.117 -0.411 0.000 1.139 290 I CA 0.986 62.139 61.300 -0.245 0.000 1.438 290 I CB -0.466 37.513 38.000 -0.034 0.000 1.085 290 I HN 0.366 nan 8.210 nan 0.000 0.427 291 A N 0.224 122.750 122.820 -0.491 0.000 1.874 291 A HA -0.093 4.226 4.320 -0.002 0.000 0.214 291 A C 1.234 178.355 177.584 -0.772 0.000 1.189 291 A CA 1.110 52.694 52.037 -0.755 0.000 0.615 291 A CB -0.525 17.768 19.000 -1.179 0.000 0.830 291 A HN 0.497 nan 8.150 nan 0.000 0.443 292 Y N 1.143 121.342 120.300 -0.168 0.000 2.781 292 Y HA 0.289 4.838 4.550 -0.001 0.000 0.326 292 Y C 0.571 176.362 175.900 -0.183 0.000 1.019 292 Y CA -0.926 57.086 58.100 -0.146 0.000 1.372 292 Y CB 0.082 38.483 38.460 -0.099 0.000 1.260 292 Y HN 0.311 nan 8.280 nan 0.000 0.546 293 R N -1.555 118.805 120.500 -0.234 0.000 2.532 293 R HA 0.392 4.731 4.340 -0.002 0.000 0.272 293 R C -0.752 175.448 176.300 -0.168 0.000 1.032 293 R CA -0.513 55.401 56.100 -0.311 0.000 1.089 293 R CB 1.259 31.180 30.300 -0.633 0.000 1.098 293 R HN 0.079 nan 8.270 nan 0.000 0.526 294 D N -0.861 119.476 120.400 -0.105 0.000 2.422 294 D HA 0.004 4.643 4.640 -0.002 0.000 0.218 294 D C -0.228 176.035 176.300 -0.061 0.000 1.047 294 D CA 0.379 54.343 54.000 -0.059 0.000 0.885 294 D CB 0.451 41.244 40.800 -0.012 0.000 1.035 294 D HN 0.610 nan 8.370 nan 0.000 0.502 295 N N 0.000 118.664 118.700 -0.060 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 295 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 295 N CB 0.000 38.495 38.487 0.013 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667