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 1xfh_1_B DATA FIRST_RESID 12 DATA SEQUENCE VLQKILIGLI LGAIVGLILG HYGYAHAVHT YVKPFGDLFV RLLKMLVMPI DATA SEQUENCE VFASLVVGAA SISPARLGRV GVKIVVYYLL TSAFAVTLGI IMARLFNPGA DATA SEQUENCE GIHLAVGGQQ FQPHQAPPLV HILLDIVPTN PFGALANGQV LPTIFFAIIL DATA SEQUENCE GIAITYLMNS ENEKVRKSAE TLLDAINGLA EAMYKIVNGV MQYAPIGVFA DATA SEQUENCE LIAYVMAEQG VHVVGELAKV TAAVYVGLTL QILLVYFVLL KIYGIDPISF DATA SEQUENCE IKHAKDAMLT AFVTRSSSGT LPVTMRVAKE MGISEGIYSF TLPLGATINM DATA SEQUENCE DGTALYQGVC TFFIANALGS HLTVGQQLTI VLTAVLASIG TAGVPGAGAI DATA SEQUENCE MLAMVLHSVG LPLTDPNVAA AYAMILGIDA ILDMGRTMVN VTGDLTGTAI DATA SEQUENCE VAKTEG 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.092 176.094 -0.004 0.000 1.182 12 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 12 V CB 0.000 31.823 31.823 0.001 0.000 1.184 13 L N -0.039 121.186 121.223 0.005 0.000 2.187 13 L HA 0.177 4.519 4.340 0.002 0.000 0.213 13 L C 2.589 179.462 176.870 0.004 0.000 1.100 13 L CA 4.757 59.603 54.840 0.009 0.000 0.765 13 L CB -2.268 39.799 42.059 0.014 0.000 0.904 13 L HN 1.627 nan 8.230 nan 0.000 0.437 14 Q N -0.485 119.314 119.800 -0.001 0.000 2.062 14 Q HA -0.028 4.314 4.340 0.002 0.000 0.196 14 Q C 2.638 178.631 176.000 -0.012 0.000 0.967 14 Q CA 2.800 58.600 55.803 -0.005 0.000 0.832 14 Q CB -1.059 27.674 28.738 -0.007 0.000 0.899 14 Q HN 0.904 nan 8.270 nan 0.000 0.442 15 K N 0.693 121.080 120.400 -0.021 0.000 2.063 15 K HA -0.006 4.316 4.320 0.002 0.000 0.208 15 K C 2.153 178.733 176.600 -0.033 0.000 1.048 15 K CA 1.583 57.847 56.287 -0.037 0.000 0.928 15 K CB -0.813 31.659 32.500 -0.047 0.000 0.713 15 K HN 0.653 nan 8.250 nan 0.000 0.442 16 I N -0.023 120.536 120.570 -0.019 0.000 2.233 16 I HA -0.172 3.999 4.170 0.002 0.000 0.243 16 I C 2.423 178.555 176.117 0.025 0.000 1.093 16 I CA 0.548 61.849 61.300 0.002 0.000 1.380 16 I CB -0.013 37.995 38.000 0.014 0.000 1.067 16 I HN 0.191 nan 8.210 nan 0.000 0.413 17 L N 0.837 122.070 121.223 0.016 0.000 2.079 17 L HA -0.229 4.113 4.340 0.002 0.000 0.210 17 L C 2.902 179.787 176.870 0.024 0.000 1.081 17 L CA 2.291 57.142 54.840 0.018 0.000 0.752 17 L CB -1.390 40.673 42.059 0.006 0.000 0.896 17 L HN 0.307 nan 8.230 nan 0.000 0.433 18 I N -0.966 119.611 120.570 0.011 0.000 2.127 18 I HA -0.159 4.013 4.170 0.002 0.000 0.241 18 I C 2.625 178.762 176.117 0.034 0.000 1.075 18 I CA 2.049 63.353 61.300 0.006 0.000 1.334 18 I CB -1.878 36.108 38.000 -0.023 0.000 1.040 18 I HN 0.344 nan 8.210 nan 0.000 0.405 19 G N -0.130 108.693 108.800 0.038 0.000 2.418 19 G HA2 -0.181 3.781 3.960 0.002 0.000 0.217 19 G HA3 -0.181 3.781 3.960 0.002 0.000 0.217 19 G C 1.689 176.719 174.900 0.216 0.000 1.158 19 G CA 1.235 46.407 45.100 0.120 0.000 0.771 19 G HN 0.653 nan 8.290 nan 0.000 0.545 20 L N 0.937 122.243 121.223 0.138 0.000 1.943 20 L HA -0.042 4.300 4.340 0.002 0.000 0.215 20 L C 2.681 179.623 176.870 0.120 0.000 1.074 20 L CA 1.528 56.447 54.840 0.133 0.000 0.759 20 L CB -0.632 41.482 42.059 0.092 0.000 0.888 20 L HN 0.123 nan 8.230 nan 0.000 0.433 21 I N -0.238 120.384 120.570 0.085 0.000 2.127 21 I HA -0.276 3.896 4.170 0.002 0.000 0.241 21 I C 2.620 178.793 176.117 0.094 0.000 1.075 21 I CA 1.927 63.269 61.300 0.069 0.000 1.334 21 I CB -1.381 36.644 38.000 0.042 0.000 1.040 21 I HN 0.486 nan 8.210 nan 0.000 0.405 22 L N 1.326 122.621 121.223 0.120 0.000 2.079 22 L HA -0.038 4.303 4.340 0.002 0.000 0.210 22 L C 2.335 179.369 176.870 0.273 0.000 1.081 22 L CA 2.397 57.335 54.840 0.162 0.000 0.752 22 L CB -1.428 40.704 42.059 0.121 0.000 0.896 22 L HN 0.144 nan 8.230 nan 0.000 0.433 23 G N -0.640 108.364 108.800 0.341 0.000 2.421 23 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 23 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 23 G C 1.645 176.523 174.900 -0.037 0.000 1.171 23 G CA 1.069 46.204 45.100 0.059 0.000 0.775 23 G HN 0.714 nan 8.290 nan 0.000 0.543 24 A N 0.668 123.509 122.820 0.036 0.000 1.903 24 A HA -0.094 4.227 4.320 0.002 0.000 0.219 24 A C 2.404 180.002 177.584 0.022 0.000 1.191 24 A CA 1.783 53.839 52.037 0.031 0.000 0.638 24 A CB -0.444 18.593 19.000 0.061 0.000 0.823 24 A HN 0.348 nan 8.150 nan 0.000 0.451 25 I N -0.974 119.622 120.570 0.042 0.000 2.202 25 I HA -0.177 3.994 4.170 0.002 0.000 0.242 25 I C 2.436 178.573 176.117 0.033 0.000 1.091 25 I CA 1.044 62.368 61.300 0.039 0.000 1.368 25 I CB -0.270 37.756 38.000 0.044 0.000 1.058 25 I HN 0.151 nan 8.210 nan 0.000 0.410 26 V N 0.748 120.693 119.914 0.052 0.000 2.282 26 V HA -0.293 3.828 4.120 0.002 0.000 0.249 26 V C 2.462 178.553 176.094 -0.005 0.000 1.057 26 V CA 2.286 64.614 62.300 0.047 0.000 1.032 26 V CB -1.573 30.332 31.823 0.137 0.000 0.645 26 V HN 0.600 nan 8.190 nan 0.000 0.447 27 G N -0.362 108.410 108.800 -0.047 0.000 2.604 27 G HA2 -0.266 3.696 3.960 0.002 0.000 0.216 27 G HA3 -0.266 3.696 3.960 0.002 0.000 0.216 27 G C 1.489 176.384 174.900 -0.009 0.000 1.265 27 G CA 1.080 46.155 45.100 -0.042 0.000 0.804 27 G HN 0.343 nan 8.290 nan 0.000 0.579 28 L N 0.884 122.102 121.223 -0.007 0.000 2.082 28 L HA -0.183 4.158 4.340 0.002 0.000 0.223 28 L C 2.829 179.730 176.870 0.051 0.000 1.086 28 L CA 1.506 56.350 54.840 0.007 0.000 0.793 28 L CB -0.759 41.312 42.059 0.019 0.000 0.896 28 L HN 0.351 nan 8.230 nan 0.000 0.441 29 I N -1.694 118.911 120.570 0.057 0.000 2.202 29 I HA -0.330 3.842 4.170 0.002 0.000 0.242 29 I C 2.331 178.510 176.117 0.104 0.000 1.091 29 I CA 1.008 62.360 61.300 0.086 0.000 1.368 29 I CB -0.161 37.843 38.000 0.008 0.000 1.058 29 I HN 0.220 nan 8.210 nan 0.000 0.410 30 L N 0.252 121.500 121.223 0.042 0.000 2.191 30 L HA -0.155 4.187 4.340 0.002 0.000 0.212 30 L C 2.469 179.428 176.870 0.148 0.000 1.103 30 L CA 1.397 56.276 54.840 0.065 0.000 0.769 30 L CB -0.853 41.249 42.059 0.073 0.000 0.908 30 L HN 0.324 nan 8.230 nan 0.000 0.438 31 G N -2.349 106.501 108.800 0.084 0.000 2.511 31 G HA2 -0.204 3.758 3.960 0.002 0.000 0.217 31 G HA3 -0.204 3.758 3.960 0.002 0.000 0.217 31 G C 1.330 176.226 174.900 -0.007 0.000 1.133 31 G CA 0.127 45.237 45.100 0.018 0.000 0.792 31 G HN 0.330 nan 8.290 nan 0.000 0.539 32 H N -1.583 117.523 119.070 0.060 0.000 2.551 32 H HA 0.267 4.824 4.556 0.003 0.000 0.271 32 H C 0.429 175.789 175.328 0.053 0.000 0.984 32 H CA -0.233 55.835 56.048 0.035 0.000 1.164 32 H CB 0.480 30.265 29.762 0.039 0.000 1.437 32 H HN 0.426 nan 8.280 nan 0.000 0.550 33 Y N -0.818 119.544 120.300 0.104 0.000 2.453 33 Y HA 0.270 4.821 4.550 0.002 0.000 0.247 33 Y C 1.274 177.259 175.900 0.141 0.000 1.124 33 Y CA 0.445 58.587 58.100 0.071 0.000 1.243 33 Y CB 1.147 39.587 38.460 -0.033 0.000 1.213 33 Y HN 0.230 nan 8.280 nan 0.000 0.523 34 G N 0.361 109.311 108.800 0.250 0.000 2.452 34 G HA2 -0.319 3.643 3.960 0.002 0.000 0.275 34 G HA3 -0.319 3.643 3.960 0.002 0.000 0.275 34 G C -0.371 174.735 174.900 0.343 0.000 1.131 34 G CA 0.082 45.310 45.100 0.214 0.000 1.031 34 G HN 0.378 nan 8.290 nan 0.000 0.511 35 Y N -0.794 119.562 120.300 0.094 0.000 2.675 35 Y HA 0.503 5.055 4.550 0.002 0.000 0.248 35 Y C 2.300 178.267 175.900 0.112 0.000 1.161 35 Y CA 0.553 58.709 58.100 0.093 0.000 1.203 35 Y CB 0.201 38.709 38.460 0.080 0.000 1.262 35 Y HN 0.522 nan 8.280 nan 0.000 0.544 36 A N -0.319 122.627 122.820 0.210 0.000 1.903 36 A HA -0.304 4.017 4.320 0.002 0.000 0.219 36 A C 1.680 179.431 177.584 0.278 0.000 1.191 36 A CA 2.512 54.662 52.037 0.187 0.000 0.638 36 A CB -0.688 18.387 19.000 0.123 0.000 0.823 36 A HN 0.517 nan 8.150 nan 0.000 0.451 37 H N -1.029 118.089 119.070 0.080 0.000 2.546 37 H HA 0.289 4.846 4.556 0.002 0.000 0.277 37 H C 2.140 177.545 175.328 0.128 0.000 1.004 37 H CA 0.698 56.790 56.048 0.073 0.000 1.231 37 H CB -0.072 29.687 29.762 -0.005 0.000 1.382 37 H HN 0.498 nan 8.280 nan 0.000 0.580 38 A N -0.526 122.396 122.820 0.169 0.000 1.984 38 A HA 0.012 4.334 4.320 0.002 0.000 0.214 38 A C 2.450 180.178 177.584 0.240 0.000 1.173 38 A CA 0.796 52.906 52.037 0.122 0.000 0.673 38 A CB -0.354 18.577 19.000 -0.115 0.000 0.830 38 A HN 0.215 nan 8.150 nan 0.000 0.453 39 V N 0.296 120.370 119.914 0.266 0.000 2.261 39 V HA -0.284 3.837 4.120 0.002 0.000 0.246 39 V C 2.587 178.883 176.094 0.337 0.000 1.047 39 V CA 2.217 64.688 62.300 0.285 0.000 1.015 39 V CB -1.086 30.889 31.823 0.253 0.000 0.642 39 V HN 0.805 nan 8.190 nan 0.000 0.446 40 H N 1.006 120.242 119.070 0.278 0.000 2.319 40 H HA -0.196 4.361 4.556 0.002 0.000 0.299 40 H C 2.169 177.523 175.328 0.043 0.000 1.092 40 H CA 2.618 58.774 56.048 0.180 0.000 1.302 40 H CB -0.398 29.491 29.762 0.211 0.000 1.373 40 H HN 0.509 nan 8.280 nan 0.000 0.497 41 T N -1.320 113.462 114.554 0.379 0.000 2.995 41 T HA -0.086 4.265 4.350 0.002 0.000 0.269 41 T C 1.605 176.402 174.700 0.160 0.000 1.091 41 T CA 0.986 63.247 62.100 0.269 0.000 1.128 41 T CB -0.224 68.807 68.868 0.272 0.000 0.891 41 T HN 0.290 nan 8.240 nan 0.000 0.492 42 Y N -0.538 119.826 120.300 0.108 0.000 2.609 42 Y HA 0.208 4.760 4.550 0.003 0.000 0.281 42 Y C 2.498 178.528 175.900 0.218 0.000 1.132 42 Y CA 0.078 58.268 58.100 0.149 0.000 1.264 42 Y CB 0.831 39.387 38.460 0.160 0.000 1.325 42 Y HN 0.062 nan 8.280 nan 0.000 0.514 43 V N -0.669 119.451 119.914 0.344 0.000 2.949 43 V HA 0.028 4.149 4.120 0.002 0.000 0.245 43 V C 2.309 178.532 176.094 0.214 0.000 1.086 43 V CA 1.413 63.903 62.300 0.316 0.000 1.097 43 V CB -1.128 30.824 31.823 0.214 0.000 0.762 43 V HN 0.251 nan 8.190 nan 0.000 0.470 44 K N 1.090 121.512 120.400 0.037 0.000 2.074 44 K HA -0.169 4.153 4.320 0.002 0.000 0.209 44 K C 0.437 176.980 176.600 -0.095 0.000 1.048 44 K CA 2.292 58.495 56.287 -0.141 0.000 0.926 44 K CB -2.517 29.635 32.500 -0.581 0.000 0.713 44 K HN 0.550 nan 8.250 nan 0.000 0.444 45 P HA -0.095 nan 4.420 nan 0.000 0.217 45 P C 0.941 178.162 177.300 -0.133 0.000 1.148 45 P CA 0.905 63.904 63.100 -0.168 0.000 0.828 45 P CB -0.123 31.421 31.700 -0.259 0.000 0.783 46 F N -0.918 119.086 119.950 0.091 0.000 2.259 46 F HA 0.028 4.556 4.527 0.003 0.000 0.298 46 F C 2.483 178.444 175.800 0.269 0.000 1.088 46 F CA 1.500 59.623 58.000 0.204 0.000 1.358 46 F CB -1.185 37.924 39.000 0.182 0.000 1.040 46 F HN -0.061 nan 8.300 nan 0.000 0.505 47 G N -1.064 107.935 108.800 0.332 0.000 2.511 47 G HA2 -0.142 3.819 3.960 0.002 0.000 0.217 47 G HA3 -0.142 3.819 3.960 0.002 0.000 0.217 47 G C 1.355 176.387 174.900 0.220 0.000 1.133 47 G CA 0.564 45.840 45.100 0.294 0.000 0.792 47 G HN 0.188 nan 8.290 nan 0.000 0.539 48 D N 0.248 120.707 120.400 0.097 0.000 2.120 48 D HA -0.055 4.586 4.640 0.002 0.000 0.202 48 D C 2.423 178.748 176.300 0.042 0.000 0.972 48 D CA 0.365 54.370 54.000 0.008 0.000 0.837 48 D CB -0.154 40.594 40.800 -0.085 0.000 0.989 48 D HN 0.168 nan 8.370 nan 0.000 0.469 49 L N 0.979 122.233 121.223 0.052 0.000 2.129 49 L HA -0.189 4.152 4.340 0.002 0.000 0.212 49 L C 1.950 178.863 176.870 0.072 0.000 1.087 49 L CA 1.282 56.115 54.840 -0.011 0.000 0.757 49 L CB -0.697 41.310 42.059 -0.087 0.000 0.896 49 L HN -0.062 nan 8.230 nan 0.000 0.434 50 F N -0.437 119.576 119.950 0.104 0.000 2.060 50 F HA -0.145 4.384 4.527 0.003 0.000 0.295 50 F C 2.299 178.134 175.800 0.058 0.000 1.120 50 F CA 1.975 60.071 58.000 0.161 0.000 1.205 50 F CB -1.042 38.135 39.000 0.295 0.000 0.986 50 F HN -0.065 nan 8.300 nan 0.000 0.470 51 V N 1.516 121.373 119.914 -0.095 0.000 2.469 51 V HA -0.275 3.846 4.120 0.002 0.000 0.251 51 V C 2.703 178.723 176.094 -0.124 0.000 1.064 51 V CA 1.739 63.893 62.300 -0.244 0.000 1.066 51 V CB -0.842 30.877 31.823 -0.174 0.000 0.667 51 V HN 0.222 nan 8.190 nan 0.000 0.461 52 R N 0.098 120.563 120.500 -0.059 0.000 2.075 52 R HA -0.051 4.291 4.340 0.002 0.000 0.230 52 R C 2.251 178.527 176.300 -0.040 0.000 1.140 52 R CA 1.479 57.546 56.100 -0.055 0.000 0.928 52 R CB -1.147 29.118 30.300 -0.059 0.000 0.834 52 R HN 0.420 nan 8.270 nan 0.000 0.429 53 L N 0.951 122.166 121.223 -0.013 0.000 2.450 53 L HA -0.168 4.173 4.340 0.002 0.000 0.225 53 L C 2.216 179.106 176.870 0.033 0.000 1.145 53 L CA 0.734 55.580 54.840 0.009 0.000 0.801 53 L CB -0.191 41.880 42.059 0.021 0.000 0.924 53 L HN 0.171 nan 8.230 nan 0.000 0.447 54 L N -1.554 119.669 121.223 0.001 0.000 2.269 54 L HA -0.034 4.307 4.340 0.002 0.000 0.200 54 L C 2.457 179.305 176.870 -0.036 0.000 1.069 54 L CA 0.265 55.095 54.840 -0.017 0.000 0.804 54 L CB -0.304 41.692 42.059 -0.106 0.000 0.987 54 L HN 0.053 nan 8.230 nan 0.000 0.468 55 K N 0.260 120.624 120.400 -0.060 0.000 2.228 55 K HA -0.265 4.056 4.320 0.002 0.000 0.205 55 K C 1.940 178.521 176.600 -0.031 0.000 1.045 55 K CA 1.670 57.927 56.287 -0.050 0.000 0.931 55 K CB -0.292 32.174 32.500 -0.057 0.000 0.727 55 K HN 0.350 nan 8.250 nan 0.000 0.458 56 M N 0.734 120.318 119.600 -0.026 0.000 2.067 56 M HA -0.173 4.309 4.480 0.002 0.000 0.260 56 M C 1.763 178.055 176.300 -0.012 0.000 1.069 56 M CA 1.620 56.908 55.300 -0.019 0.000 1.117 56 M CB -0.095 32.494 32.600 -0.017 0.000 1.334 56 M HN 0.023 nan 8.290 nan 0.000 0.407 57 L N -0.547 120.669 121.223 -0.012 0.000 2.465 57 L HA -0.034 4.307 4.340 0.002 0.000 0.224 57 L C 2.154 179.012 176.870 -0.020 0.000 1.145 57 L CA -0.113 54.716 54.840 -0.018 0.000 0.834 57 L CB -0.924 41.121 42.059 -0.023 0.000 0.944 57 L HN 0.120 nan 8.230 nan 0.000 0.451 58 V N -0.185 119.722 119.914 -0.012 0.000 2.392 58 V HA -0.296 3.826 4.120 0.002 0.000 0.249 58 V C 2.483 178.586 176.094 0.015 0.000 1.059 58 V CA 2.015 64.314 62.300 -0.002 0.000 1.051 58 V CB -0.386 31.433 31.823 -0.006 0.000 0.658 58 V HN 0.400 nan 8.190 nan 0.000 0.455 59 M N -0.885 118.726 119.600 0.017 0.000 2.248 59 M HA 0.081 4.562 4.480 0.002 0.000 0.265 59 M C -0.372 175.979 176.300 0.084 0.000 1.079 59 M CA 1.670 56.994 55.300 0.040 0.000 1.150 59 M CB -1.024 31.586 32.600 0.018 0.000 1.366 59 M HN 0.224 nan 8.290 nan 0.000 0.433 60 P HA -0.034 nan 4.420 nan 0.000 0.215 60 P C 1.780 179.129 177.300 0.082 0.000 1.157 60 P CA 1.157 64.327 63.100 0.116 0.000 0.856 60 P CB 0.016 31.754 31.700 0.063 0.000 0.786 61 I N -0.607 119.955 120.570 -0.013 0.000 2.151 61 I HA -0.258 3.913 4.170 0.002 0.000 0.243 61 I C 1.967 178.067 176.117 -0.029 0.000 1.080 61 I CA 1.595 62.831 61.300 -0.106 0.000 1.339 61 I CB -0.213 37.673 38.000 -0.191 0.000 1.039 61 I HN -0.193 nan 8.210 nan 0.000 0.409 62 V N 0.278 120.217 119.914 0.041 0.000 2.358 62 V HA -0.295 3.827 4.120 0.002 0.000 0.246 62 V C 2.099 178.271 176.094 0.130 0.000 1.047 62 V CA 1.931 64.279 62.300 0.079 0.000 1.035 62 V CB -0.662 31.219 31.823 0.097 0.000 0.658 62 V HN 0.423 nan 8.190 nan 0.000 0.452 63 F N 1.474 121.435 119.950 0.018 0.000 2.060 63 F HA -0.069 4.460 4.527 0.003 0.000 0.295 63 F C 2.299 178.108 175.800 0.016 0.000 1.120 63 F CA 1.470 59.491 58.000 0.036 0.000 1.205 63 F CB -0.912 38.124 39.000 0.059 0.000 0.986 63 F HN 0.069 nan 8.300 nan 0.000 0.470 64 A N -0.216 122.539 122.820 -0.109 0.000 1.865 64 A HA -0.168 4.153 4.320 0.002 0.000 0.217 64 A C 1.950 179.423 177.584 -0.186 0.000 1.191 64 A CA 1.844 53.744 52.037 -0.228 0.000 0.623 64 A CB -1.437 17.530 19.000 -0.055 0.000 0.826 64 A HN 0.387 nan 8.150 nan 0.000 0.444 65 S N -0.612 115.036 115.700 -0.087 0.000 3.120 65 S HA 0.288 4.759 4.470 0.002 0.000 0.259 65 S C 0.514 175.033 174.600 -0.134 0.000 1.191 65 S CA 0.635 58.801 58.200 -0.057 0.000 1.257 65 S CB -0.017 63.211 63.200 0.046 0.000 0.964 65 S HN 0.462 nan 8.310 nan 0.000 0.473 66 L N -0.606 120.513 121.223 -0.173 0.000 3.174 66 L HA 0.275 4.617 4.340 0.002 0.000 0.313 66 L C 1.485 178.226 176.870 -0.215 0.000 1.021 66 L CA 0.721 55.464 54.840 -0.163 0.000 1.269 66 L CB -0.301 41.707 42.059 -0.084 0.000 2.173 66 L HN 0.145 nan 8.230 nan 0.000 0.591 67 V N -0.595 119.128 119.914 -0.320 0.000 2.358 67 V HA -0.175 3.947 4.120 0.002 0.000 0.246 67 V C 2.338 178.298 176.094 -0.224 0.000 1.047 67 V CA 1.818 63.918 62.300 -0.333 0.000 1.035 67 V CB -0.648 30.897 31.823 -0.464 0.000 0.658 67 V HN 0.247 nan 8.190 nan 0.000 0.452 68 V N 1.290 121.089 119.914 -0.192 0.000 2.295 68 V HA -0.177 3.944 4.120 0.002 0.000 0.246 68 V C 2.706 178.732 176.094 -0.113 0.000 1.049 68 V CA 2.157 64.384 62.300 -0.121 0.000 1.024 68 V CB -1.431 30.344 31.823 -0.080 0.000 0.648 68 V HN 0.619 nan 8.190 nan 0.000 0.447 69 G N -0.181 108.537 108.800 -0.136 0.000 2.549 69 G HA2 -0.187 3.774 3.960 0.002 0.000 0.222 69 G HA3 -0.187 3.774 3.960 0.002 0.000 0.222 69 G C 1.028 175.851 174.900 -0.127 0.000 1.100 69 G CA 0.752 45.771 45.100 -0.135 0.000 0.739 69 G HN 0.685 nan 8.290 nan 0.000 0.577 70 A N 0.049 122.785 122.820 -0.140 0.000 3.197 70 A HA 0.756 5.077 4.320 0.002 0.000 0.263 70 A C 1.718 179.249 177.584 -0.089 0.000 1.524 70 A CA 0.818 52.775 52.037 -0.132 0.000 1.176 70 A CB -0.278 18.624 19.000 -0.163 0.000 1.096 70 A HN 0.473 nan 8.150 nan 0.000 0.655 71 A N 0.227 123.004 122.820 -0.071 0.000 1.887 71 A HA 0.295 4.616 4.320 0.002 0.000 0.210 71 A C 1.654 179.215 177.584 -0.039 0.000 1.221 71 A CA 0.866 52.876 52.037 -0.046 0.000 0.635 71 A CB -0.879 18.100 19.000 -0.036 0.000 0.881 71 A HN 1.187 nan 8.150 nan 0.000 0.456 72 S N 0.053 115.728 115.700 -0.042 0.000 2.550 72 S HA 0.139 4.610 4.470 0.002 0.000 0.285 72 S C 0.088 174.665 174.600 -0.038 0.000 1.326 72 S CA -0.312 57.866 58.200 -0.037 0.000 1.037 72 S CB -0.410 62.768 63.200 -0.038 0.000 0.838 72 S HN 0.329 nan 8.310 nan 0.000 0.519 73 I N 4.214 124.766 120.570 -0.029 0.000 2.948 73 I HA -0.047 4.125 4.170 0.002 0.000 0.284 73 I C 1.757 177.856 176.117 -0.029 0.000 1.181 73 I CA 0.544 61.830 61.300 -0.024 0.000 1.372 73 I CB -0.776 37.212 38.000 -0.021 0.000 1.443 73 I HN 0.937 nan 8.210 nan 0.000 0.554 74 S N 7.790 123.481 115.700 -0.016 0.000 2.429 74 S HA -0.233 4.239 4.470 0.002 0.000 0.263 74 S C -0.349 174.229 174.600 -0.036 0.000 1.084 74 S CA 2.272 60.460 58.200 -0.020 0.000 1.284 74 S CB -0.915 62.328 63.200 0.071 0.000 1.192 74 S HN 0.578 nan 8.310 nan 0.000 0.436 75 P HA -0.059 nan 4.420 nan 0.000 0.205 75 P C 1.679 178.962 177.300 -0.028 0.000 1.164 75 P CA 1.977 65.068 63.100 -0.016 0.000 0.938 75 P CB -0.551 31.147 31.700 -0.004 0.000 0.777 76 A N -0.780 122.028 122.820 -0.020 0.000 1.839 76 A HA -0.163 4.158 4.320 0.002 0.000 0.213 76 A C 2.088 179.658 177.584 -0.022 0.000 1.274 76 A CA 1.465 53.492 52.037 -0.016 0.000 0.608 76 A CB -1.389 17.605 19.000 -0.009 0.000 0.920 76 A HN -0.045 nan 8.150 nan 0.000 0.465 77 R N -0.984 119.504 120.500 -0.020 0.000 2.313 77 R HA -0.262 4.079 4.340 0.002 0.000 0.210 77 R C 1.992 178.277 176.300 -0.025 0.000 1.096 77 R CA 2.093 58.181 56.100 -0.020 0.000 0.681 77 R CB -1.807 28.476 30.300 -0.027 0.000 0.918 77 R HN 0.564 nan 8.270 nan 0.000 0.333 78 L N -0.382 120.797 121.223 -0.073 0.000 1.970 78 L HA -0.145 4.197 4.340 0.002 0.000 0.212 78 L C 2.501 179.316 176.870 -0.091 0.000 1.071 78 L CA 2.487 57.239 54.840 -0.146 0.000 0.751 78 L CB -1.610 40.282 42.059 -0.278 0.000 0.889 78 L HN 0.541 nan 8.230 nan 0.000 0.432 79 G N -1.131 107.622 108.800 -0.078 0.000 2.442 79 G HA2 -0.354 3.608 3.960 0.002 0.000 0.219 79 G HA3 -0.354 3.608 3.960 0.002 0.000 0.219 79 G C 1.831 176.738 174.900 0.012 0.000 1.141 79 G CA 1.469 46.550 45.100 -0.032 0.000 0.763 79 G HN 0.474 nan 8.290 nan 0.000 0.554 80 R N 0.119 120.625 120.500 0.009 0.000 2.051 80 R HA 0.261 4.602 4.340 0.002 0.000 0.225 80 R C 2.715 179.038 176.300 0.038 0.000 1.155 80 R CA 1.359 57.471 56.100 0.020 0.000 0.945 80 R CB -1.420 28.885 30.300 0.009 0.000 0.840 80 R HN 0.415 nan 8.270 nan 0.000 0.432 81 V N 0.912 120.852 119.914 0.044 0.000 2.439 81 V HA -0.197 3.925 4.120 0.002 0.000 0.253 81 V C 2.386 178.552 176.094 0.120 0.000 1.074 81 V CA 2.667 65.005 62.300 0.063 0.000 1.076 81 V CB -0.936 30.938 31.823 0.085 0.000 0.664 81 V HN 0.751 nan 8.190 nan 0.000 0.461 82 G N -0.678 108.252 108.800 0.217 0.000 2.484 82 G HA2 -0.216 3.745 3.960 0.002 0.000 0.215 82 G HA3 -0.216 3.745 3.960 0.002 0.000 0.215 82 G C 1.614 176.599 174.900 0.142 0.000 1.219 82 G CA 1.342 46.636 45.100 0.322 0.000 0.791 82 G HN 0.477 nan 8.290 nan 0.000 0.550 83 V N 1.090 121.066 119.914 0.102 0.000 2.469 83 V HA -0.185 3.937 4.120 0.002 0.000 0.251 83 V C 2.711 178.832 176.094 0.045 0.000 1.064 83 V CA 2.121 64.463 62.300 0.071 0.000 1.066 83 V CB -0.553 31.305 31.823 0.058 0.000 0.667 83 V HN 0.335 nan 8.190 nan 0.000 0.461 84 K N 0.120 120.535 120.400 0.024 0.000 1.985 84 K HA -0.115 4.207 4.320 0.002 0.000 0.210 84 K C 2.211 178.789 176.600 -0.037 0.000 1.047 84 K CA 1.940 58.223 56.287 -0.007 0.000 0.932 84 K CB -0.405 32.072 32.500 -0.039 0.000 0.716 84 K HN 0.381 nan 8.250 nan 0.000 0.439 85 I N 1.312 121.818 120.570 -0.106 0.000 2.567 85 I HA -0.221 3.950 4.170 0.002 0.000 0.257 85 I C 1.953 177.918 176.117 -0.254 0.000 1.184 85 I CA 0.736 61.870 61.300 -0.276 0.000 1.451 85 I CB 0.172 37.923 38.000 -0.415 0.000 1.089 85 I HN -0.045 nan 8.210 nan 0.000 0.441 86 V N 0.297 120.191 119.914 -0.033 0.000 2.379 86 V HA -0.227 3.895 4.120 0.002 0.000 0.245 86 V C 2.361 178.524 176.094 0.115 0.000 1.044 86 V CA 1.613 63.973 62.300 0.101 0.000 1.036 86 V CB 0.002 31.893 31.823 0.113 0.000 0.664 86 V HN 0.274 nan 8.190 nan 0.000 0.453 87 V N -0.481 119.481 119.914 0.080 0.000 2.261 87 V HA -0.312 3.810 4.120 0.002 0.000 0.246 87 V C 2.250 178.393 176.094 0.083 0.000 1.047 87 V CA 2.534 64.882 62.300 0.080 0.000 1.015 87 V CB -1.004 30.863 31.823 0.073 0.000 0.642 87 V HN 0.692 nan 8.190 nan 0.000 0.446 88 Y N -0.093 120.187 120.300 -0.033 0.000 2.193 88 Y HA -0.328 4.223 4.550 0.002 0.000 0.285 88 Y C 2.329 178.280 175.900 0.085 0.000 1.166 88 Y CA 1.792 59.871 58.100 -0.035 0.000 1.181 88 Y CB -0.537 37.823 38.460 -0.167 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.520 89 Y N -1.333 118.928 120.300 -0.066 0.000 2.153 89 Y HA -0.245 4.306 4.550 0.002 0.000 0.289 89 Y C 2.375 178.203 175.900 -0.120 0.000 1.127 89 Y CA 0.461 58.490 58.100 -0.119 0.000 1.131 89 Y CB -0.307 38.184 38.460 0.052 0.000 0.995 89 Y HN 0.160 nan 8.280 nan 0.000 0.505 90 L N 0.154 121.456 121.223 0.131 0.000 2.043 90 L HA -0.283 4.059 4.340 0.002 0.000 0.212 90 L C 2.156 179.045 176.870 0.032 0.000 1.075 90 L CA 1.700 56.582 54.840 0.070 0.000 0.752 90 L CB -1.005 41.096 42.059 0.070 0.000 0.891 90 L HN 0.248 nan 8.230 nan 0.000 0.432 91 L N -1.477 119.749 121.223 0.006 0.000 2.027 91 L HA -0.191 4.150 4.340 0.002 0.000 0.206 91 L C 2.474 179.350 176.870 0.009 0.000 1.074 91 L CA 1.707 56.558 54.840 0.017 0.000 0.745 91 L CB -1.342 40.726 42.059 0.016 0.000 0.898 91 L HN 0.417 nan 8.230 nan 0.000 0.433 92 T N -4.041 110.442 114.554 -0.120 0.000 2.849 92 T HA -0.157 4.194 4.350 0.002 0.000 0.270 92 T C 1.979 176.693 174.700 0.023 0.000 1.066 92 T CA 1.598 63.638 62.100 -0.100 0.000 1.130 92 T CB -0.275 68.460 68.868 -0.223 0.000 0.864 92 T HN 0.141 nan 8.240 nan 0.000 0.481 93 S N 1.024 116.737 115.700 0.021 0.000 2.388 93 S HA 0.334 4.806 4.470 0.002 0.000 0.223 93 S C 2.588 177.214 174.600 0.043 0.000 1.034 93 S CA 0.596 58.816 58.200 0.034 0.000 0.963 93 S CB -0.611 62.597 63.200 0.015 0.000 0.827 93 S HN 0.739 nan 8.310 nan 0.000 0.481 94 A N 0.953 123.803 122.820 0.049 0.000 1.858 94 A HA -0.052 4.269 4.320 0.002 0.000 0.216 94 A C 1.857 179.468 177.584 0.045 0.000 1.190 94 A CA 1.383 53.441 52.037 0.035 0.000 0.617 94 A CB -1.078 17.945 19.000 0.038 0.000 0.827 94 A HN 0.490 nan 8.150 nan 0.000 0.443 95 F N 0.904 120.827 119.950 -0.045 0.000 2.043 95 F HA -0.261 4.267 4.527 0.002 0.000 0.297 95 F C 2.659 178.422 175.800 -0.062 0.000 1.118 95 F CA 1.890 59.859 58.000 -0.052 0.000 1.202 95 F CB -0.400 38.563 39.000 -0.061 0.000 0.965 95 F HN 0.274 nan 8.300 nan 0.000 0.482 96 A N -0.626 122.326 122.820 0.220 0.000 1.958 96 A HA -0.256 4.065 4.320 0.002 0.000 0.221 96 A C 2.311 179.895 177.584 0.000 0.000 1.178 96 A CA 2.152 54.253 52.037 0.107 0.000 0.642 96 A CB -1.550 17.494 19.000 0.072 0.000 0.816 96 A HN 0.440 nan 8.150 nan 0.000 0.453 97 V N -0.969 118.924 119.914 -0.036 0.000 2.488 97 V HA -0.129 3.993 4.120 0.002 0.000 0.246 97 V C 2.410 178.415 176.094 -0.148 0.000 1.046 97 V CA 2.873 65.120 62.300 -0.088 0.000 1.053 97 V CB -0.836 30.939 31.823 -0.080 0.000 0.679 97 V HN 0.592 nan 8.190 nan 0.000 0.458 98 T N 1.341 115.790 114.554 -0.175 0.000 2.652 98 T HA -0.201 4.151 4.350 0.002 0.000 0.267 98 T C 1.802 176.363 174.700 -0.231 0.000 1.039 98 T CA 2.112 64.075 62.100 -0.229 0.000 1.153 98 T CB -0.496 68.183 68.868 -0.315 0.000 0.863 98 T HN 0.389 nan 8.240 nan 0.000 0.428 99 L N 1.259 122.329 121.223 -0.254 0.000 2.261 99 L HA 0.078 4.419 4.340 0.002 0.000 0.216 99 L C 2.271 179.095 176.870 -0.077 0.000 1.114 99 L CA 1.602 56.351 54.840 -0.152 0.000 0.777 99 L CB -0.984 41.050 42.059 -0.042 0.000 0.910 99 L HN 0.324 nan 8.230 nan 0.000 0.440 100 G N -1.407 107.335 108.800 -0.097 0.000 2.662 100 G HA2 -0.019 3.943 3.960 0.002 0.000 0.212 100 G HA3 -0.019 3.943 3.960 0.002 0.000 0.212 100 G C 1.454 176.264 174.900 -0.149 0.000 1.141 100 G CA 0.199 45.244 45.100 -0.091 0.000 0.797 100 G HN 0.291 nan 8.290 nan 0.000 0.531 101 I N 1.028 121.465 120.570 -0.222 0.000 2.286 101 I HA 0.009 4.180 4.170 0.002 0.000 0.245 101 I C 2.693 178.759 176.117 -0.086 0.000 1.104 101 I CA 0.795 61.882 61.300 -0.355 0.000 1.397 101 I CB -0.632 37.147 38.000 -0.368 0.000 1.072 101 I HN 0.145 nan 8.210 nan 0.000 0.417 102 I N 0.086 120.629 120.570 -0.045 0.000 2.127 102 I HA -0.347 3.824 4.170 0.002 0.000 0.241 102 I C 2.513 178.674 176.117 0.074 0.000 1.075 102 I CA 1.368 62.682 61.300 0.024 0.000 1.334 102 I CB -0.355 37.636 38.000 -0.016 0.000 1.040 102 I HN 0.173 nan 8.210 nan 0.000 0.405 103 M N 0.734 120.367 119.600 0.055 0.000 2.435 103 M HA -0.131 4.350 4.480 0.002 0.000 0.262 103 M C 1.888 178.285 176.300 0.162 0.000 1.065 103 M CA 1.605 56.969 55.300 0.108 0.000 1.076 103 M CB -0.564 32.073 32.600 0.062 0.000 1.403 103 M HN 0.268 nan 8.290 nan 0.000 0.454 104 A N -1.377 121.533 122.820 0.150 0.000 2.095 104 A HA 0.078 4.400 4.320 0.002 0.000 0.212 104 A C 2.236 180.027 177.584 0.346 0.000 1.162 104 A CA 0.449 52.641 52.037 0.258 0.000 0.753 104 A CB -0.214 18.934 19.000 0.247 0.000 0.840 104 A HN 0.437 nan 8.150 nan 0.000 0.468 105 R N -0.324 120.359 120.500 0.305 0.000 2.057 105 R HA 0.102 4.443 4.340 0.002 0.000 0.224 105 R C 1.915 178.297 176.300 0.138 0.000 1.136 105 R CA 1.026 57.256 56.100 0.215 0.000 0.968 105 R CB -0.405 30.012 30.300 0.195 0.000 0.863 105 R HN 0.470 nan 8.270 nan 0.000 0.433 106 L N -0.246 121.056 121.223 0.133 0.000 1.932 106 L HA -0.132 4.209 4.340 0.002 0.000 0.217 106 L C 1.012 177.935 176.870 0.088 0.000 1.077 106 L CA 1.161 56.054 54.840 0.088 0.000 0.765 106 L CB -0.544 41.571 42.059 0.094 0.000 0.888 106 L HN 0.051 nan 8.230 nan 0.000 0.433 107 F N 1.466 121.457 119.950 0.069 0.000 2.462 107 F HA 0.092 4.620 4.527 0.002 0.000 0.360 107 F C 0.615 176.470 175.800 0.091 0.000 1.134 107 F CA -0.385 57.659 58.000 0.072 0.000 1.148 107 F CB 0.042 39.086 39.000 0.073 0.000 1.147 107 F HN 0.054 nan 8.300 nan 0.000 0.550 108 N N 6.740 125.599 118.700 0.264 0.000 2.442 108 N HA 0.152 4.893 4.740 0.002 0.000 0.265 108 N C -1.661 173.999 175.510 0.250 0.000 1.138 108 N CA -1.283 51.894 53.050 0.212 0.000 0.956 108 N CB 1.106 39.658 38.487 0.108 0.000 1.067 108 N HN 0.229 nan 8.380 nan 0.000 0.474 109 P HA 0.013 nan 4.420 nan 0.000 0.212 109 P C -0.413 177.113 177.300 0.377 0.000 1.178 109 P CA 0.981 64.302 63.100 0.368 0.000 0.915 109 P CB 0.143 32.087 31.700 0.406 0.000 0.788 110 G N -2.290 106.615 108.800 0.176 0.000 1.968 110 G HA2 0.287 4.248 3.960 0.002 0.000 0.183 110 G HA3 0.287 4.248 3.960 0.002 0.000 0.183 110 G C 0.066 174.919 174.900 -0.077 0.000 1.665 110 G CA -0.071 45.076 45.100 0.079 0.000 1.015 110 G HN 0.229 nan 8.290 nan 0.000 0.624 111 A N 0.965 123.757 122.820 -0.046 0.000 2.259 111 A HA 0.585 4.906 4.320 0.002 0.000 0.208 111 A C 1.598 179.145 177.584 -0.062 0.000 1.201 111 A CA 0.946 52.938 52.037 -0.074 0.000 0.824 111 A CB 0.046 19.014 19.000 -0.054 0.000 0.838 111 A HN 1.879 nan 8.150 nan 0.000 0.485 112 G N 0.687 109.462 108.800 -0.042 0.000 2.389 112 G HA2 0.408 4.370 3.960 0.002 0.000 0.287 112 G HA3 0.408 4.370 3.960 0.002 0.000 0.287 112 G C 0.126 175.000 174.900 -0.044 0.000 1.126 112 G CA -0.451 44.636 45.100 -0.021 0.000 1.073 112 G HN 0.416 nan 8.290 nan 0.000 0.429 113 I N 1.941 122.487 120.570 -0.040 0.000 2.906 113 I HA -0.073 4.098 4.170 0.002 0.000 0.302 113 I C 1.677 177.775 176.117 -0.032 0.000 1.220 113 I CA 0.260 61.534 61.300 -0.044 0.000 1.441 113 I CB -0.450 37.532 38.000 -0.031 0.000 1.336 113 I HN 0.774 nan 8.210 nan 0.000 0.565 114 H N 6.500 125.544 119.070 -0.043 0.000 3.064 114 H HA 0.195 4.752 4.556 0.002 0.000 0.329 114 H C 0.320 175.646 175.328 -0.004 0.000 1.020 114 H CA -0.010 56.026 56.048 -0.020 0.000 1.402 114 H CB 0.146 29.893 29.762 -0.025 0.000 1.379 114 H HN 0.533 nan 8.280 nan 0.000 0.594 115 L N 2.615 123.844 121.223 0.010 0.000 2.399 115 L HA 0.554 4.896 4.340 0.002 0.000 0.206 115 L C 2.001 178.874 176.870 0.005 0.000 1.261 115 L CA 0.328 55.174 54.840 0.009 0.000 2.863 115 L CB -1.054 41.015 42.059 0.017 0.000 2.728 115 L HN 0.895 nan 8.230 nan 0.000 1.097 116 A N 0.079 122.902 122.820 0.006 0.000 2.548 116 A HA 0.390 4.712 4.320 0.002 0.000 0.247 116 A C -0.128 177.457 177.584 0.000 0.000 1.067 116 A CA -0.167 51.871 52.037 0.002 0.000 0.757 116 A CB -0.800 18.200 19.000 0.000 0.000 0.996 116 A HN 0.350 nan 8.150 nan 0.000 0.504 117 V N 2.895 122.807 119.914 -0.003 0.000 2.320 117 V HA 0.611 4.733 4.120 0.002 0.000 0.265 117 V C 0.945 177.033 176.094 -0.010 0.000 1.048 117 V CA 0.749 63.046 62.300 -0.006 0.000 0.865 117 V CB 0.354 32.172 31.823 -0.008 0.000 1.043 117 V HN 1.522 nan 8.190 nan 0.000 0.474 118 G N 2.902 111.694 108.800 -0.013 0.000 3.583 118 G HA2 0.167 4.129 3.960 0.002 0.000 0.233 118 G HA3 0.167 4.129 3.960 0.002 0.000 0.233 118 G C 0.479 175.363 174.900 -0.026 0.000 3.737 118 G CA -0.019 45.068 45.100 -0.021 0.000 0.625 118 G HN 0.870 nan 8.290 nan 0.000 0.309 119 G N -0.246 108.538 108.800 -0.027 0.000 2.459 119 G HA2 0.367 4.329 3.960 0.002 0.000 0.213 119 G HA3 0.367 4.329 3.960 0.002 0.000 0.213 119 G C 0.612 175.474 174.900 -0.063 0.000 1.155 119 G CA 0.823 45.909 45.100 -0.023 0.000 0.811 119 G HN 0.965 nan 8.290 nan 0.000 0.534 120 Q N -0.980 118.751 119.800 -0.115 0.000 2.389 120 Q HA -0.125 4.216 4.340 0.002 0.000 0.320 120 Q C -1.068 174.728 176.000 -0.341 0.000 1.284 120 Q CA 0.149 55.797 55.803 -0.260 0.000 0.829 120 Q CB -0.949 27.622 28.738 -0.278 0.000 0.948 120 Q HN 0.458 nan 8.270 nan 0.000 0.310 121 Q N 2.247 121.841 119.800 -0.344 0.000 2.397 121 Q HA 0.480 4.821 4.340 0.002 0.000 0.260 121 Q C -1.156 174.695 176.000 -0.249 0.000 1.002 121 Q CA -0.168 55.480 55.803 -0.258 0.000 0.716 121 Q CB 0.952 29.624 28.738 -0.109 0.000 1.258 121 Q HN 0.378 nan 8.270 nan 0.000 0.477 122 F N 0.680 120.635 119.950 0.008 0.000 2.496 122 F HA 0.142 4.671 4.527 0.003 0.000 0.344 122 F C 1.049 176.839 175.800 -0.016 0.000 1.155 122 F CA -0.308 57.691 58.000 -0.002 0.000 1.302 122 F CB 0.615 39.619 39.000 0.006 0.000 1.159 122 F HN 0.342 nan 8.300 nan 0.000 0.595 123 Q N 3.022 122.929 119.800 0.179 0.000 2.288 123 Q HA 0.219 4.561 4.340 0.002 0.000 0.258 123 Q C -1.987 174.054 176.000 0.068 0.000 0.957 123 Q CA -1.686 54.164 55.803 0.078 0.000 0.919 123 Q CB 0.912 29.679 28.738 0.049 0.000 1.185 123 Q HN 0.218 nan 8.270 nan 0.000 0.408 124 P HA 0.113 nan 4.420 nan 0.000 0.235 124 P C 0.145 177.457 177.300 0.021 0.000 1.725 124 P CA 0.300 63.420 63.100 0.034 0.000 0.894 124 P CB -0.166 31.552 31.700 0.029 0.000 1.704 125 H N 0.007 119.089 119.070 0.020 0.000 2.422 125 H HA -0.123 4.435 4.556 0.002 0.000 0.298 125 H C 1.193 176.529 175.328 0.012 0.000 1.098 125 H CA 1.315 57.371 56.048 0.014 0.000 1.315 125 H CB -1.109 28.661 29.762 0.013 0.000 1.382 125 H HN 0.381 nan 8.280 nan 0.000 0.523 126 Q N 1.064 120.870 119.800 0.010 0.000 2.600 126 Q HA 0.468 4.810 4.340 0.002 0.000 0.276 126 Q C 0.335 176.341 176.000 0.010 0.000 1.006 126 Q CA 0.226 56.032 55.803 0.006 0.000 0.942 126 Q CB -0.174 28.562 28.738 -0.002 0.000 1.383 126 Q HN 0.731 nan 8.270 nan 0.000 0.414 127 A N 1.759 124.587 122.820 0.015 0.000 2.316 127 A HA 0.431 4.752 4.320 0.002 0.000 0.311 127 A C -1.936 175.662 177.584 0.023 0.000 1.339 127 A CA -1.574 50.474 52.037 0.018 0.000 0.960 127 A CB -0.075 18.936 19.000 0.018 0.000 1.152 127 A HN 0.218 nan 8.150 nan 0.000 0.547 128 P HA 0.029 nan 4.420 nan 0.000 0.266 128 P C -2.367 174.965 177.300 0.054 0.000 1.162 128 P CA -0.021 63.104 63.100 0.042 0.000 0.758 128 P CB -0.292 31.432 31.700 0.041 0.000 0.774 129 P HA 0.042 nan 4.420 nan 0.000 0.269 129 P C 0.814 178.139 177.300 0.042 0.000 1.209 129 P CA -0.347 62.794 63.100 0.069 0.000 0.776 129 P CB 0.415 32.185 31.700 0.118 0.000 0.876 130 L N 3.903 125.134 121.223 0.012 0.000 2.191 130 L HA -0.164 4.178 4.340 0.002 0.000 0.212 130 L C 1.871 178.724 176.870 -0.027 0.000 1.103 130 L CA 1.625 56.465 54.840 0.001 0.000 0.769 130 L CB -0.506 41.553 42.059 0.000 0.000 0.908 130 L HN 0.155 nan 8.230 nan 0.000 0.438 131 V N -0.420 119.447 119.914 -0.080 0.000 2.216 131 V HA -0.319 3.802 4.120 0.002 0.000 0.243 131 V C 1.977 177.961 176.094 -0.183 0.000 1.044 131 V CA 1.895 64.088 62.300 -0.178 0.000 0.995 131 V CB -0.822 30.806 31.823 -0.324 0.000 0.633 131 V HN 0.518 nan 8.190 nan 0.000 0.446 132 H N -0.751 118.314 119.070 -0.007 0.000 2.606 132 H HA 0.136 4.692 4.556 -0.001 0.000 0.283 132 H C 1.491 176.811 175.328 -0.014 0.000 1.084 132 H CA 0.736 56.776 56.048 -0.013 0.000 1.191 132 H CB -0.100 29.654 29.762 -0.014 0.000 1.289 132 H HN 0.430 nan 8.280 nan 0.000 0.628 133 I N -0.811 119.789 120.570 0.050 0.000 3.812 133 I HA -0.096 4.075 4.170 0.002 0.000 0.292 133 I C 2.012 178.138 176.117 0.014 0.000 1.206 133 I CA 0.171 61.491 61.300 0.034 0.000 1.370 133 I CB 0.430 38.448 38.000 0.030 0.000 1.328 133 I HN 0.124 nan 8.210 nan 0.000 0.453 134 L N 0.808 122.032 121.223 0.002 0.000 2.027 134 L HA -0.150 4.191 4.340 0.002 0.000 0.206 134 L C 2.498 179.359 176.870 -0.016 0.000 1.074 134 L CA 1.297 56.139 54.840 0.002 0.000 0.745 134 L CB -0.432 41.628 42.059 0.001 0.000 0.898 134 L HN 0.262 nan 8.230 nan 0.000 0.433 135 L N -0.301 120.905 121.223 -0.029 0.000 2.131 135 L HA -0.219 4.122 4.340 0.002 0.000 0.210 135 L C 1.539 178.378 176.870 -0.052 0.000 1.092 135 L CA 1.313 56.129 54.840 -0.041 0.000 0.759 135 L CB -0.603 41.437 42.059 -0.033 0.000 0.903 135 L HN 0.289 nan 8.230 nan 0.000 0.435 136 D N -0.157 120.230 120.400 -0.022 0.000 2.392 136 D HA -0.096 4.546 4.640 0.002 0.000 0.228 136 D C 1.944 178.204 176.300 -0.067 0.000 1.003 136 D CA 0.412 54.394 54.000 -0.031 0.000 0.917 136 D CB 0.087 40.889 40.800 0.004 0.000 0.890 136 D HN 0.263 nan 8.370 nan 0.000 0.532 137 I N -0.257 120.260 120.570 -0.087 0.000 2.876 137 I HA -0.047 4.124 4.170 0.002 0.000 0.264 137 I C 0.015 175.944 176.117 -0.314 0.000 1.204 137 I CA 0.268 61.503 61.300 -0.109 0.000 1.485 137 I CB 0.612 38.594 38.000 -0.029 0.000 1.103 137 I HN -0.200 nan 8.210 nan 0.000 0.446 138 V N 3.269 122.944 119.914 -0.399 0.000 2.385 138 V HA 0.235 4.357 4.120 0.002 0.000 0.269 138 V C -2.103 173.783 176.094 -0.347 0.000 1.043 138 V CA -1.598 60.312 62.300 -0.650 0.000 0.906 138 V CB 0.407 31.923 31.823 -0.512 0.000 0.995 138 V HN 0.039 nan 8.190 nan 0.000 0.467 139 P HA 0.254 nan 4.420 nan 0.000 0.272 139 P C 0.582 177.781 177.300 -0.167 0.000 1.223 139 P CA -0.053 62.937 63.100 -0.184 0.000 0.784 139 P CB 0.725 32.324 31.700 -0.168 0.000 0.923 140 T N -0.849 113.622 114.554 -0.139 0.000 2.990 140 T HA 0.084 4.436 4.350 0.002 0.000 0.249 140 T C 0.424 175.047 174.700 -0.129 0.000 1.039 140 T CA 0.544 62.577 62.100 -0.112 0.000 1.036 140 T CB -0.210 68.611 68.868 -0.078 0.000 0.994 140 T HN 0.416 nan 8.240 nan 0.000 0.489 141 N N 1.130 119.731 118.700 -0.164 0.000 2.653 141 N HA 0.174 4.916 4.740 0.002 0.000 0.261 141 N C -2.500 172.826 175.510 -0.307 0.000 1.216 141 N CA -1.583 51.356 53.050 -0.184 0.000 0.784 141 N CB 2.049 40.494 38.487 -0.070 0.000 1.327 141 N HN -0.092 nan 8.380 nan 0.000 0.539 142 P HA -0.160 nan 4.420 nan 0.000 0.217 142 P C 1.260 178.198 177.300 -0.603 0.000 1.148 142 P CA 1.244 63.846 63.100 -0.829 0.000 0.834 142 P CB 0.053 30.638 31.700 -1.858 0.000 0.783 143 F N 0.054 119.812 119.950 -0.320 0.000 2.186 143 F HA -0.012 4.516 4.527 0.002 0.000 0.299 143 F C 2.780 178.473 175.800 -0.178 0.000 1.090 143 F CA 1.102 58.965 58.000 -0.229 0.000 1.307 143 F CB -1.090 37.810 39.000 -0.167 0.000 1.019 143 F HN -0.026 nan 8.300 nan 0.000 0.489 144 G N -0.400 108.411 108.800 0.018 0.000 2.395 144 G HA2 -0.107 3.854 3.960 0.002 0.000 0.214 144 G HA3 -0.107 3.854 3.960 0.002 0.000 0.214 144 G C 1.851 176.716 174.900 -0.058 0.000 1.177 144 G CA 0.649 45.737 45.100 -0.020 0.000 0.794 144 G HN 0.385 nan 8.290 nan 0.000 0.532 145 A N 0.632 123.392 122.820 -0.100 0.000 1.940 145 A HA 0.045 4.367 4.320 0.002 0.000 0.219 145 A C 2.332 179.864 177.584 -0.088 0.000 1.176 145 A CA 1.215 53.196 52.037 -0.093 0.000 0.631 145 A CB -0.440 18.490 19.000 -0.116 0.000 0.814 145 A HN 0.323 nan 8.150 nan 0.000 0.446 146 L N -0.770 120.373 121.223 -0.134 0.000 2.017 146 L HA -0.116 4.225 4.340 0.002 0.000 0.208 146 L C 2.096 178.920 176.870 -0.078 0.000 1.073 146 L CA 1.982 56.734 54.840 -0.146 0.000 0.745 146 L CB -0.868 41.049 42.059 -0.237 0.000 0.894 146 L HN 0.414 nan 8.230 nan 0.000 0.432 147 A N -0.794 121.995 122.820 -0.052 0.000 2.988 147 A HA 0.212 4.533 4.320 0.002 0.000 0.288 147 A C 0.587 178.153 177.584 -0.031 0.000 1.385 147 A CA -0.133 51.884 52.037 -0.034 0.000 1.001 147 A CB -0.654 18.332 19.000 -0.023 0.000 1.071 147 A HN 0.627 nan 8.150 nan 0.000 0.608 148 N N -1.038 117.643 118.700 -0.032 0.000 2.228 148 N HA 0.311 5.052 4.740 0.002 0.000 0.237 148 N C 0.677 176.173 175.510 -0.024 0.000 1.382 148 N CA 0.246 53.279 53.050 -0.028 0.000 0.787 148 N CB 0.925 39.394 38.487 -0.031 0.000 1.320 148 N HN 0.643 nan 8.380 nan 0.000 0.507 149 G N 1.616 110.403 108.800 -0.020 0.000 2.514 149 G HA2 -0.351 3.611 3.960 0.002 0.000 0.265 149 G HA3 -0.351 3.611 3.960 0.002 0.000 0.265 149 G C -0.447 174.447 174.900 -0.009 0.000 1.150 149 G CA 0.149 45.242 45.100 -0.013 0.000 0.959 149 G HN 0.353 nan 8.290 nan 0.000 0.556 150 Q N -2.097 117.701 119.800 -0.004 0.000 2.470 150 Q HA -0.166 4.176 4.340 0.002 0.000 0.290 150 Q C 1.053 177.066 176.000 0.021 0.000 1.353 150 Q CA 0.608 56.412 55.803 0.001 0.000 0.787 150 Q CB -1.954 26.775 28.738 -0.015 0.000 1.158 150 Q HN 1.424 nan 8.270 nan 0.000 0.426 151 V N -0.088 119.845 119.914 0.031 0.000 3.458 151 V HA -0.091 4.031 4.120 0.002 0.000 0.318 151 V C 1.227 177.368 176.094 0.077 0.000 1.182 151 V CA 1.141 63.476 62.300 0.058 0.000 1.303 151 V CB -0.616 31.236 31.823 0.048 0.000 1.073 151 V HN 0.348 nan 8.190 nan 0.000 0.418 152 L N -0.001 121.268 121.223 0.077 0.000 2.862 152 L HA 0.304 4.646 4.340 0.002 0.000 0.169 152 L C -0.812 176.140 176.870 0.137 0.000 1.164 152 L CA 0.866 55.767 54.840 0.102 0.000 0.858 152 L CB -0.210 41.891 42.059 0.069 0.000 1.329 152 L HN 0.156 nan 8.230 nan 0.000 0.514 153 P HA -0.166 nan 4.420 nan 0.000 0.216 153 P C 1.570 178.975 177.300 0.175 0.000 1.150 153 P CA 1.735 64.873 63.100 0.063 0.000 0.843 153 P CB -0.036 31.645 31.700 -0.032 0.000 0.787 154 T N -1.150 113.488 114.554 0.140 0.000 2.684 154 T HA -0.153 4.198 4.350 0.002 0.000 0.267 154 T C 1.676 176.555 174.700 0.299 0.000 1.036 154 T CA 1.063 63.276 62.100 0.189 0.000 1.148 154 T CB -0.843 68.093 68.868 0.113 0.000 0.863 154 T HN -0.055 nan 8.240 nan 0.000 0.436 155 I N 0.135 120.860 120.570 0.257 0.000 2.091 155 I HA -0.191 3.980 4.170 0.002 0.000 0.239 155 I C 2.039 178.330 176.117 0.290 0.000 1.061 155 I CA 1.875 63.334 61.300 0.265 0.000 1.317 155 I CB -0.462 37.698 38.000 0.266 0.000 1.031 155 I HN 0.306 nan 8.210 nan 0.000 0.401 156 F N 1.062 121.107 119.950 0.158 0.000 2.043 156 F HA -0.384 4.145 4.527 0.004 0.000 0.297 156 F C 2.365 178.239 175.800 0.123 0.000 1.121 156 F CA 1.999 60.073 58.000 0.123 0.000 1.199 156 F CB -0.476 38.594 39.000 0.116 0.000 0.968 156 F HN 0.020 nan 8.300 nan 0.000 0.478 157 F N 1.183 121.390 119.950 0.427 0.000 2.095 157 F HA -0.179 4.350 4.527 0.003 0.000 0.298 157 F C 2.357 178.237 175.800 0.134 0.000 1.104 157 F CA 1.457 59.615 58.000 0.263 0.000 1.232 157 F CB -1.261 37.838 39.000 0.165 0.000 0.987 157 F HN 0.068 nan 8.300 nan 0.000 0.475 158 A N 0.843 123.752 122.820 0.149 0.000 1.896 158 A HA -0.262 4.060 4.320 0.002 0.000 0.220 158 A C 2.346 179.779 177.584 -0.251 0.000 1.206 158 A CA 2.524 54.541 52.037 -0.033 0.000 0.647 158 A CB -1.409 17.647 19.000 0.093 0.000 0.828 158 A HN 0.523 nan 8.150 nan 0.000 0.455 159 I N -0.243 120.193 120.570 -0.223 0.000 2.142 159 I HA -0.228 3.944 4.170 0.002 0.000 0.240 159 I C 2.188 178.081 176.117 -0.374 0.000 1.078 159 I CA 1.108 62.220 61.300 -0.313 0.000 1.343 159 I CB -0.262 37.520 38.000 -0.362 0.000 1.046 159 I HN 0.287 nan 8.210 nan 0.000 0.405 160 I N 0.368 120.681 120.570 -0.427 0.000 2.530 160 I HA -0.251 3.921 4.170 0.002 0.000 0.257 160 I C 2.410 178.280 176.117 -0.412 0.000 1.179 160 I CA 1.363 62.424 61.300 -0.399 0.000 1.440 160 I CB -0.528 37.283 38.000 -0.314 0.000 1.087 160 I HN 0.318 nan 8.210 nan 0.000 0.440 161 L N 0.828 121.725 121.223 -0.543 0.000 2.127 161 L HA 0.134 4.476 4.340 0.002 0.000 0.203 161 L C 2.344 179.013 176.870 -0.334 0.000 1.080 161 L CA 1.815 56.343 54.840 -0.520 0.000 0.768 161 L CB -1.061 40.583 42.059 -0.693 0.000 0.924 161 L HN 0.099 nan 8.230 nan 0.000 0.444 162 G N 0.193 108.802 108.800 -0.318 0.000 2.552 162 G HA2 -0.279 3.682 3.960 0.002 0.000 0.216 162 G HA3 -0.279 3.682 3.960 0.002 0.000 0.216 162 G C 1.661 176.438 174.900 -0.206 0.000 1.240 162 G CA 1.199 46.156 45.100 -0.238 0.000 0.796 162 G HN 0.411 nan 8.290 nan 0.000 0.568 163 I N 1.617 122.044 120.570 -0.238 0.000 2.182 163 I HA -0.364 3.808 4.170 0.002 0.000 0.248 163 I C 3.240 179.173 176.117 -0.307 0.000 1.073 163 I CA 1.382 62.535 61.300 -0.244 0.000 1.335 163 I CB -0.142 37.669 38.000 -0.316 0.000 1.031 163 I HN 0.287 nan 8.210 nan 0.000 0.420 164 A N 0.469 123.099 122.820 -0.317 0.000 1.898 164 A HA -0.147 4.175 4.320 0.002 0.000 0.216 164 A C 2.240 179.751 177.584 -0.122 0.000 1.181 164 A CA 1.380 53.254 52.037 -0.272 0.000 0.620 164 A CB -0.693 18.173 19.000 -0.223 0.000 0.819 164 A HN 0.435 nan 8.150 nan 0.000 0.442 165 I N -0.862 119.643 120.570 -0.109 0.000 2.493 165 I HA -0.183 3.989 4.170 0.002 0.000 0.254 165 I C 2.542 178.657 176.117 -0.003 0.000 1.160 165 I CA 1.448 62.717 61.300 -0.053 0.000 1.445 165 I CB -0.534 37.422 38.000 -0.074 0.000 1.086 165 I HN 0.248 nan 8.210 nan 0.000 0.433 166 T N 0.065 114.626 114.554 0.013 0.000 2.674 166 T HA -0.188 4.163 4.350 0.002 0.000 0.265 166 T C 1.783 176.590 174.700 0.178 0.000 1.039 166 T CA 1.557 63.706 62.100 0.081 0.000 1.150 166 T CB -0.245 68.680 68.868 0.094 0.000 0.864 166 T HN 0.190 nan 8.240 nan 0.000 0.427 167 Y N 1.175 121.441 120.300 -0.055 0.000 2.333 167 Y HA 0.060 4.611 4.550 0.003 0.000 0.290 167 Y C 2.150 178.030 175.900 -0.033 0.000 1.144 167 Y CA 0.001 58.075 58.100 -0.043 0.000 1.228 167 Y CB -0.753 37.682 38.460 -0.043 0.000 0.985 167 Y HN 0.206 nan 8.280 nan 0.000 0.542 168 L N -1.076 120.229 121.223 0.138 0.000 2.141 168 L HA -0.251 4.090 4.340 0.002 0.000 0.209 168 L C 2.235 179.128 176.870 0.038 0.000 1.094 168 L CA 1.143 56.023 54.840 0.067 0.000 0.763 168 L CB -0.378 41.703 42.059 0.037 0.000 0.908 168 L HN 0.275 nan 8.230 nan 0.000 0.437 169 M N -0.652 118.966 119.600 0.030 0.000 2.175 169 M HA -0.118 4.363 4.480 0.002 0.000 0.264 169 M C 0.503 176.803 176.300 -0.001 0.000 1.063 169 M CA 1.111 56.417 55.300 0.010 0.000 1.119 169 M CB -0.467 32.135 32.600 0.004 0.000 1.377 169 M HN 0.213 nan 8.290 nan 0.000 0.415 170 N N 1.844 120.539 118.700 -0.009 0.000 2.652 170 N HA 0.159 4.901 4.740 0.002 0.000 0.259 170 N C -0.070 175.425 175.510 -0.026 0.000 1.240 170 N CA 0.146 53.176 53.050 -0.033 0.000 0.951 170 N CB -0.484 37.958 38.487 -0.075 0.000 1.281 170 N HN 0.282 nan 8.380 nan 0.000 0.507 171 S N -0.466 115.229 115.700 -0.008 0.000 2.690 171 S HA 0.591 5.063 4.470 0.002 0.000 0.291 171 S C 1.366 175.962 174.600 -0.006 0.000 1.138 171 S CA -0.183 58.016 58.200 -0.002 0.000 1.013 171 S CB 0.616 63.822 63.200 0.011 0.000 1.053 171 S HN 0.252 nan 8.310 nan 0.000 0.539 172 E N 1.095 121.293 120.200 -0.004 0.000 2.028 172 E HA -0.065 4.287 4.350 0.002 0.000 0.190 172 E C 0.972 177.571 176.600 -0.001 0.000 0.984 172 E CA 0.993 57.391 56.400 -0.004 0.000 0.800 172 E CB -0.620 29.078 29.700 -0.003 0.000 0.758 172 E HN 0.711 nan 8.360 nan 0.000 0.448 173 N N 0.598 119.300 118.700 0.003 0.000 2.454 173 N HA -0.009 4.733 4.740 0.002 0.000 0.254 173 N C 0.487 175.999 175.510 0.004 0.000 1.228 173 N CA 0.564 53.617 53.050 0.004 0.000 0.900 173 N CB 1.500 39.991 38.487 0.007 0.000 1.089 173 N HN 0.298 nan 8.380 nan 0.000 0.449 174 E N 2.462 122.664 120.200 0.003 0.000 2.400 174 E HA 0.035 4.386 4.350 0.002 0.000 0.195 174 E C 1.353 177.956 176.600 0.005 0.000 1.012 174 E CA 0.815 57.217 56.400 0.003 0.000 0.875 174 E CB 0.111 29.812 29.700 0.002 0.000 0.859 174 E HN 0.638 nan 8.360 nan 0.000 0.498 175 K N -0.075 120.329 120.400 0.007 0.000 2.044 175 K HA -0.052 4.270 4.320 0.002 0.000 0.204 175 K C 2.154 178.760 176.600 0.011 0.000 1.049 175 K CA 1.174 57.466 56.287 0.009 0.000 0.945 175 K CB -0.294 32.212 32.500 0.010 0.000 0.724 175 K HN 0.137 nan 8.250 nan 0.000 0.440 176 V N 1.233 121.154 119.914 0.012 0.000 2.287 176 V HA -0.306 3.815 4.120 0.002 0.000 0.248 176 V C 2.511 178.613 176.094 0.014 0.000 1.053 176 V CA 3.119 65.428 62.300 0.015 0.000 1.027 176 V CB -1.574 30.259 31.823 0.017 0.000 0.646 176 V HN 0.451 nan 8.190 nan 0.000 0.447 177 R N 0.075 120.581 120.500 0.010 0.000 2.189 177 R HA 0.025 4.366 4.340 0.002 0.000 0.223 177 R C 2.437 178.741 176.300 0.007 0.000 1.092 177 R CA 2.588 58.693 56.100 0.008 0.000 0.989 177 R CB -1.516 28.786 30.300 0.004 0.000 0.876 177 R HN 0.902 nan 8.270 nan 0.000 0.457 178 K N 0.691 121.096 120.400 0.008 0.000 2.005 178 K HA -0.057 4.264 4.320 0.002 0.000 0.206 178 K C 2.573 179.179 176.600 0.010 0.000 1.044 178 K CA 1.767 58.059 56.287 0.008 0.000 0.942 178 K CB -1.076 31.428 32.500 0.008 0.000 0.727 178 K HN 0.696 nan 8.250 nan 0.000 0.439 179 S N 1.205 116.913 115.700 0.013 0.000 2.370 179 S HA -0.059 4.412 4.470 0.002 0.000 0.226 179 S C 2.534 177.143 174.600 0.016 0.000 1.033 179 S CA 1.320 59.529 58.200 0.016 0.000 1.011 179 S CB -0.698 62.514 63.200 0.020 0.000 0.852 179 S HN 0.807 nan 8.310 nan 0.000 0.457 180 A N 2.032 124.859 122.820 0.013 0.000 1.873 180 A HA -0.067 4.254 4.320 0.002 0.000 0.218 180 A C 2.362 179.948 177.584 0.003 0.000 1.193 180 A CA 2.403 54.445 52.037 0.008 0.000 0.629 180 A CB -1.651 17.354 19.000 0.008 0.000 0.826 180 A HN 0.745 nan 8.150 nan 0.000 0.447 181 E N -0.798 119.403 120.200 0.003 0.000 2.338 181 E HA -0.047 4.305 4.350 0.002 0.000 0.197 181 E C 1.837 178.439 176.600 0.004 0.000 1.007 181 E CA 1.730 58.130 56.400 0.000 0.000 0.849 181 E CB -1.348 28.353 29.700 0.000 0.000 0.774 181 E HN 0.725 nan 8.360 nan 0.000 0.506 182 T N 0.480 115.039 114.554 0.009 0.000 2.668 182 T HA -0.023 4.328 4.350 0.002 0.000 0.258 182 T C 2.037 176.746 174.700 0.015 0.000 1.051 182 T CA 1.184 63.292 62.100 0.013 0.000 1.155 182 T CB -0.455 68.423 68.868 0.017 0.000 0.864 182 T HN 0.348 nan 8.240 nan 0.000 0.413 183 L N 1.634 122.868 121.223 0.019 0.000 1.944 183 L HA -0.059 4.282 4.340 0.002 0.000 0.218 183 L C 2.354 179.227 176.870 0.005 0.000 1.075 183 L CA 1.743 56.597 54.840 0.024 0.000 0.767 183 L CB -1.242 40.835 42.059 0.030 0.000 0.890 183 L HN 0.240 nan 8.230 nan 0.000 0.434 184 L N -0.293 120.923 121.223 -0.012 0.000 2.064 184 L HA -0.334 4.007 4.340 0.002 0.000 0.216 184 L C 1.969 178.824 176.870 -0.024 0.000 1.077 184 L CA 2.473 57.293 54.840 -0.033 0.000 0.766 184 L CB -0.695 41.344 42.059 -0.034 0.000 0.890 184 L HN 0.490 nan 8.230 nan 0.000 0.435 185 D N -0.714 119.681 120.400 -0.008 0.000 2.084 185 D HA -0.120 4.522 4.640 0.002 0.000 0.196 185 D C 2.268 178.572 176.300 0.006 0.000 0.985 185 D CA 1.470 55.470 54.000 -0.000 0.000 0.826 185 D CB -0.257 40.546 40.800 0.005 0.000 0.978 185 D HN 0.492 nan 8.370 nan 0.000 0.456 186 A N 0.753 123.581 122.820 0.014 0.000 1.903 186 A HA -0.229 4.092 4.320 0.002 0.000 0.219 186 A C 2.251 179.850 177.584 0.025 0.000 1.191 186 A CA 1.217 53.270 52.037 0.025 0.000 0.638 186 A CB -0.944 18.078 19.000 0.036 0.000 0.823 186 A HN 0.251 nan 8.150 nan 0.000 0.451 187 I N -0.421 120.155 120.570 0.008 0.000 2.208 187 I HA -0.277 3.895 4.170 0.002 0.000 0.245 187 I C 2.335 178.438 176.117 -0.022 0.000 1.097 187 I CA 2.010 63.298 61.300 -0.020 0.000 1.363 187 I CB -0.604 37.338 38.000 -0.096 0.000 1.051 187 I HN 0.434 nan 8.210 nan 0.000 0.413 188 N N 1.159 119.850 118.700 -0.015 0.000 2.381 188 N HA -0.093 4.648 4.740 0.002 0.000 0.182 188 N C 1.758 177.289 175.510 0.034 0.000 1.025 188 N CA 1.184 54.238 53.050 0.007 0.000 0.888 188 N CB -0.161 38.331 38.487 0.007 0.000 0.965 188 N HN 0.312 nan 8.380 nan 0.000 0.438 189 G N 0.703 109.522 108.800 0.030 0.000 2.480 189 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 189 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 189 G C 1.360 176.289 174.900 0.048 0.000 1.200 189 G CA 0.849 45.973 45.100 0.039 0.000 0.782 189 G HN 0.312 nan 8.290 nan 0.000 0.554 190 L N 1.626 122.875 121.223 0.043 0.000 1.978 190 L HA -0.102 4.240 4.340 0.002 0.000 0.218 190 L C 3.244 180.134 176.870 0.033 0.000 1.075 190 L CA 2.479 57.345 54.840 0.043 0.000 0.767 190 L CB -1.087 41.008 42.059 0.060 0.000 0.890 190 L HN 0.304 nan 8.230 nan 0.000 0.434 191 A N -1.323 121.516 122.820 0.031 0.000 1.903 191 A HA -0.288 4.033 4.320 0.002 0.000 0.219 191 A C 2.200 179.873 177.584 0.148 0.000 1.191 191 A CA 2.073 54.133 52.037 0.039 0.000 0.638 191 A CB -0.749 18.298 19.000 0.078 0.000 0.823 191 A HN 0.530 nan 8.150 nan 0.000 0.451 192 E N -0.310 119.992 120.200 0.171 0.000 2.017 192 E HA -0.048 4.304 4.350 0.002 0.000 0.193 192 E C 2.324 179.034 176.600 0.183 0.000 0.997 192 E CA 1.529 58.059 56.400 0.215 0.000 0.804 192 E CB -0.691 29.080 29.700 0.119 0.000 0.757 192 E HN 0.517 nan 8.360 nan 0.000 0.448 193 A N -0.139 122.741 122.820 0.100 0.000 1.986 193 A HA -0.225 4.097 4.320 0.002 0.000 0.220 193 A C 2.123 179.739 177.584 0.053 0.000 1.171 193 A CA 1.954 54.033 52.037 0.070 0.000 0.640 193 A CB -0.468 18.561 19.000 0.047 0.000 0.811 193 A HN 0.236 nan 8.150 nan 0.000 0.451 194 M N -1.989 117.617 119.600 0.010 0.000 2.254 194 M HA 0.039 4.521 4.480 0.002 0.000 0.265 194 M C 1.670 177.914 176.300 -0.093 0.000 1.066 194 M CA 1.235 56.489 55.300 -0.076 0.000 1.123 194 M CB -0.615 31.885 32.600 -0.166 0.000 1.388 194 M HN 0.543 nan 8.290 nan 0.000 0.425 195 Y N -0.377 119.954 120.300 0.051 0.000 2.286 195 Y HA -0.109 4.442 4.550 0.003 0.000 0.293 195 Y C 2.549 178.472 175.900 0.037 0.000 1.124 195 Y CA 1.649 59.777 58.100 0.048 0.000 1.178 195 Y CB -0.946 37.541 38.460 0.045 0.000 1.010 195 Y HN 0.271 nan 8.280 nan 0.000 0.536 196 K N 1.227 121.742 120.400 0.191 0.000 2.127 196 K HA -0.200 4.121 4.320 0.002 0.000 0.208 196 K C 1.605 178.257 176.600 0.087 0.000 1.047 196 K CA 2.303 58.657 56.287 0.113 0.000 0.927 196 K CB -1.589 30.961 32.500 0.083 0.000 0.716 196 K HN 0.568 nan 8.250 nan 0.000 0.450 197 I N -0.426 120.189 120.570 0.074 0.000 2.406 197 I HA -0.100 4.071 4.170 0.002 0.000 0.249 197 I C 2.377 178.539 176.117 0.074 0.000 1.122 197 I CA 0.570 61.905 61.300 0.058 0.000 1.431 197 I CB -0.242 37.780 38.000 0.036 0.000 1.087 197 I HN 0.150 nan 8.210 nan 0.000 0.424 198 V N 2.324 122.291 119.914 0.088 0.000 2.453 198 V HA -0.290 3.831 4.120 0.002 0.000 0.252 198 V C 2.227 178.390 176.094 0.115 0.000 1.068 198 V CA 2.219 64.585 62.300 0.110 0.000 1.070 198 V CB -0.611 31.294 31.823 0.136 0.000 0.664 198 V HN 0.487 nan 8.190 nan 0.000 0.461 199 N N 0.237 119.000 118.700 0.104 0.000 2.216 199 N HA -0.057 4.684 4.740 0.002 0.000 0.183 199 N C 1.727 177.277 175.510 0.067 0.000 1.017 199 N CA 1.458 54.555 53.050 0.079 0.000 0.861 199 N CB -0.529 37.998 38.487 0.066 0.000 0.986 199 N HN 0.569 nan 8.380 nan 0.000 0.428 200 G N 1.660 110.500 108.800 0.067 0.000 2.454 200 G HA2 -0.104 3.857 3.960 0.002 0.000 0.214 200 G HA3 -0.104 3.857 3.960 0.002 0.000 0.214 200 G C 1.725 176.669 174.900 0.072 0.000 1.217 200 G CA 1.155 46.291 45.100 0.059 0.000 0.799 200 G HN 0.296 nan 8.290 nan 0.000 0.538 201 V N 0.270 120.235 119.914 0.085 0.000 2.982 201 V HA 0.013 4.135 4.120 0.002 0.000 0.265 201 V C 2.447 178.629 176.094 0.146 0.000 1.122 201 V CA 2.636 65.005 62.300 0.115 0.000 1.143 201 V CB -0.378 31.520 31.823 0.124 0.000 0.726 201 V HN 0.317 nan 8.190 nan 0.000 0.507 202 M N -1.288 118.380 119.600 0.114 0.000 2.419 202 M HA 0.023 4.505 4.480 0.002 0.000 0.264 202 M C 2.018 178.323 176.300 0.009 0.000 1.082 202 M CA 1.331 56.684 55.300 0.088 0.000 1.119 202 M CB 0.056 32.709 32.600 0.088 0.000 1.398 202 M HN 0.562 nan 8.290 nan 0.000 0.453 203 Q N -1.602 118.217 119.800 0.031 0.000 2.224 203 Q HA -0.133 4.208 4.340 0.002 0.000 0.203 203 Q C 1.647 177.643 176.000 -0.008 0.000 0.970 203 Q CA 1.384 57.193 55.803 0.010 0.000 0.865 203 Q CB -0.452 28.306 28.738 0.034 0.000 0.922 203 Q HN 0.662 nan 8.270 nan 0.000 0.445 204 Y N -0.494 119.724 120.300 -0.136 0.000 2.457 204 Y HA 0.042 4.594 4.550 0.003 0.000 0.292 204 Y C 1.840 177.527 175.900 -0.356 0.000 1.125 204 Y CA 0.716 58.715 58.100 -0.168 0.000 1.254 204 Y CB -0.283 38.118 38.460 -0.099 0.000 1.012 204 Y HN 0.137 nan 8.280 nan 0.000 0.555 205 A N 1.675 124.183 122.820 -0.520 0.000 1.954 205 A HA -0.281 4.040 4.320 0.002 0.000 0.222 205 A C -0.032 177.277 177.584 -0.459 0.000 1.199 205 A CA 2.231 53.722 52.037 -0.909 0.000 0.657 205 A CB -2.111 16.518 19.000 -0.617 0.000 0.823 205 A HN 0.465 nan 8.150 nan 0.000 0.463 206 P HA -0.178 nan 4.420 nan 0.000 0.214 206 P C 1.612 178.817 177.300 -0.159 0.000 1.163 206 P CA 1.320 64.322 63.100 -0.162 0.000 0.889 206 P CB -0.267 31.340 31.700 -0.154 0.000 0.790 207 I N -0.266 120.110 120.570 -0.322 0.000 2.179 207 I HA -0.154 4.018 4.170 0.002 0.000 0.242 207 I C 2.685 178.725 176.117 -0.128 0.000 1.088 207 I CA 2.073 63.187 61.300 -0.310 0.000 1.357 207 I CB -1.954 35.667 38.000 -0.632 0.000 1.051 207 I HN 0.039 nan 8.210 nan 0.000 0.409 208 G N 1.094 109.739 108.800 -0.260 0.000 2.511 208 G HA2 -0.195 3.766 3.960 0.002 0.000 0.216 208 G HA3 -0.195 3.766 3.960 0.002 0.000 0.216 208 G C 1.805 176.851 174.900 0.243 0.000 1.218 208 G CA 1.195 46.365 45.100 0.117 0.000 0.788 208 G HN 0.229 nan 8.290 nan 0.000 0.560 209 V N 0.915 120.928 119.914 0.166 0.000 2.231 209 V HA -0.268 3.854 4.120 0.002 0.000 0.250 209 V C 2.377 178.593 176.094 0.204 0.000 1.058 209 V CA 2.352 64.790 62.300 0.229 0.000 1.022 209 V CB -0.909 31.020 31.823 0.177 0.000 0.640 209 V HN 0.411 nan 8.190 nan 0.000 0.445 210 F N 1.511 121.486 119.950 0.041 0.000 2.063 210 F HA -0.295 4.233 4.527 0.003 0.000 0.298 210 F C 2.293 178.137 175.800 0.074 0.000 1.109 210 F CA 2.187 60.208 58.000 0.035 0.000 1.212 210 F CB -0.606 38.379 39.000 -0.026 0.000 0.973 210 F HN 0.077 nan 8.300 nan 0.000 0.480 211 A N 0.598 123.466 122.820 0.080 0.000 1.933 211 A HA -0.137 4.184 4.320 0.002 0.000 0.218 211 A C 2.319 179.921 177.584 0.029 0.000 1.175 211 A CA 1.788 53.842 52.037 0.028 0.000 0.628 211 A CB -1.184 17.976 19.000 0.267 0.000 0.814 211 A HN 0.575 nan 8.150 nan 0.000 0.444 212 L N -0.563 120.722 121.223 0.104 0.000 1.988 212 L HA -0.193 4.148 4.340 0.002 0.000 0.207 212 L C 2.407 179.336 176.870 0.098 0.000 1.071 212 L CA 1.786 56.699 54.840 0.122 0.000 0.744 212 L CB -0.464 41.697 42.059 0.170 0.000 0.893 212 L HN 0.528 nan 8.230 nan 0.000 0.433 213 I N -1.070 119.536 120.570 0.060 0.000 2.493 213 I HA -0.140 4.031 4.170 0.002 0.000 0.254 213 I C 2.628 178.730 176.117 -0.025 0.000 1.160 213 I CA 1.188 62.512 61.300 0.040 0.000 1.445 213 I CB -1.092 36.953 38.000 0.076 0.000 1.086 213 I HN 0.099 nan 8.210 nan 0.000 0.433 214 A N 0.852 123.593 122.820 -0.132 0.000 1.903 214 A HA -0.294 4.027 4.320 0.002 0.000 0.219 214 A C 2.404 179.982 177.584 -0.009 0.000 1.191 214 A CA 2.299 54.223 52.037 -0.189 0.000 0.638 214 A CB -1.239 17.522 19.000 -0.399 0.000 0.823 214 A HN 0.578 nan 8.150 nan 0.000 0.451 215 Y N 0.514 120.780 120.300 -0.057 0.000 2.084 215 Y HA -0.152 4.400 4.550 0.002 0.000 0.279 215 Y C 2.444 178.350 175.900 0.010 0.000 1.119 215 Y CA 1.845 59.947 58.100 0.003 0.000 1.101 215 Y CB -0.806 37.657 38.460 0.004 0.000 0.989 215 Y HN 0.047 nan 8.280 nan 0.000 0.484 216 V N 0.533 120.442 119.914 -0.008 0.000 2.252 216 V HA -0.455 3.666 4.120 0.002 0.000 0.255 216 V C 2.414 178.417 176.094 -0.151 0.000 1.071 216 V CA 2.737 64.973 62.300 -0.106 0.000 1.050 216 V CB -0.859 30.959 31.823 -0.008 0.000 0.654 216 V HN 0.508 nan 8.190 nan 0.000 0.448 217 M N -0.090 119.456 119.600 -0.091 0.000 2.098 217 M HA 0.126 4.608 4.480 0.002 0.000 0.262 217 M C 1.730 177.969 176.300 -0.103 0.000 1.072 217 M CA 1.878 57.130 55.300 -0.080 0.000 1.133 217 M CB -0.541 32.035 32.600 -0.040 0.000 1.344 217 M HN 0.268 nan 8.290 nan 0.000 0.414 218 A N -0.479 122.285 122.820 -0.093 0.000 2.305 218 A HA 0.016 4.338 4.320 0.002 0.000 0.236 218 A C 1.330 178.848 177.584 -0.109 0.000 1.392 218 A CA 0.811 52.807 52.037 -0.069 0.000 1.205 218 A CB -0.706 18.292 19.000 -0.003 0.000 0.881 218 A HN 0.570 nan 8.150 nan 0.000 0.558 219 E N -2.229 117.868 120.200 -0.172 0.000 2.521 219 E HA 0.023 4.374 4.350 0.002 0.000 0.199 219 E C 1.013 177.561 176.600 -0.086 0.000 1.006 219 E CA 0.347 56.631 56.400 -0.194 0.000 1.630 219 E CB 0.299 29.672 29.700 -0.544 0.000 2.725 219 E HN 0.719 nan 8.360 nan 0.000 1.103 220 Q N -0.948 118.795 119.800 -0.095 0.000 2.167 220 Q HA 0.185 4.526 4.340 0.002 0.000 0.251 220 Q C 1.634 177.626 176.000 -0.013 0.000 0.768 220 Q CA 0.554 56.346 55.803 -0.018 0.000 0.944 220 Q CB 1.302 29.996 28.738 -0.073 0.000 1.179 220 Q HN 0.151 nan 8.270 nan 0.000 0.478 221 G N 1.113 109.874 108.800 -0.066 0.000 2.402 221 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 221 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 221 G C 1.228 176.063 174.900 -0.109 0.000 1.162 221 G CA 1.050 46.107 45.100 -0.072 0.000 0.777 221 G HN 0.322 nan 8.290 nan 0.000 0.539 222 V N 0.020 119.824 119.914 -0.184 0.000 3.394 222 V HA 0.255 4.376 4.120 0.002 0.000 0.340 222 V C 1.157 176.948 176.094 -0.504 0.000 1.174 222 V CA 1.021 63.088 62.300 -0.389 0.000 1.368 222 V CB -0.852 30.692 31.823 -0.465 0.000 1.111 222 V HN 0.465 nan 8.190 nan 0.000 0.420 223 H N -1.117 117.870 119.070 -0.139 0.000 3.726 223 H HA 0.181 4.738 4.556 0.003 0.000 0.262 223 H C 0.205 175.490 175.328 -0.071 0.000 1.181 223 H CA 0.183 56.173 56.048 -0.097 0.000 1.143 223 H CB 1.371 31.079 29.762 -0.089 0.000 1.627 223 H HN 0.318 nan 8.280 nan 0.000 0.750 224 V N 2.861 122.783 119.914 0.014 0.000 2.266 224 V HA 0.338 4.460 4.120 0.002 0.000 0.240 224 V C 0.858 176.956 176.094 0.007 0.000 1.225 224 V CA 0.575 62.872 62.300 -0.005 0.000 1.237 224 V CB -0.530 31.269 31.823 -0.039 0.000 1.343 224 V HN 0.272 nan 8.190 nan 0.000 0.496 225 V N 2.797 122.730 119.914 0.031 0.000 3.089 225 V HA 1.007 5.128 4.120 0.002 0.000 0.312 225 V C 0.963 177.090 176.094 0.055 0.000 1.433 225 V CA -0.265 62.060 62.300 0.043 0.000 1.025 225 V CB 0.855 32.708 31.823 0.049 0.000 1.077 225 V HN 0.867 nan 8.190 nan 0.000 0.478 226 G N -0.302 108.537 108.800 0.064 0.000 2.627 226 G HA2 -0.237 3.725 3.960 0.002 0.000 0.312 226 G HA3 -0.237 3.725 3.960 0.002 0.000 0.312 226 G C 0.647 175.603 174.900 0.093 0.000 1.299 226 G CA 0.893 46.039 45.100 0.077 0.000 0.989 226 G HN 1.237 nan 8.290 nan 0.000 0.547 227 E N 0.485 120.763 120.200 0.129 0.000 2.216 227 E HA 0.044 4.396 4.350 0.002 0.000 0.192 227 E C 2.892 179.570 176.600 0.130 0.000 0.988 227 E CA 1.000 57.511 56.400 0.185 0.000 0.834 227 E CB -0.106 29.785 29.700 0.318 0.000 0.772 227 E HN 0.564 nan 8.360 nan 0.000 0.479 228 L N 0.628 121.880 121.223 0.049 0.000 2.012 228 L HA -0.166 4.175 4.340 0.002 0.000 0.210 228 L C 2.654 179.503 176.870 -0.036 0.000 1.073 228 L CA 1.397 56.197 54.840 -0.066 0.000 0.748 228 L CB -0.927 41.092 42.059 -0.066 0.000 0.891 228 L HN 0.014 nan 8.230 nan 0.000 0.431 229 A N 0.201 123.024 122.820 0.005 0.000 1.958 229 A HA -0.284 4.037 4.320 0.002 0.000 0.221 229 A C 2.394 179.985 177.584 0.012 0.000 1.178 229 A CA 2.277 54.317 52.037 0.005 0.000 0.642 229 A CB -0.489 18.529 19.000 0.031 0.000 0.816 229 A HN 0.376 nan 8.150 nan 0.000 0.453 230 K N -0.816 119.623 120.400 0.065 0.000 1.984 230 K HA -0.038 4.283 4.320 0.002 0.000 0.209 230 K C 1.951 178.557 176.600 0.009 0.000 1.046 230 K CA 1.428 57.787 56.287 0.120 0.000 0.934 230 K CB -0.387 32.241 32.500 0.214 0.000 0.717 230 K HN 0.256 nan 8.250 nan 0.000 0.438 231 V N 1.252 121.174 119.914 0.012 0.000 2.252 231 V HA -0.328 3.793 4.120 0.002 0.000 0.249 231 V C 2.149 178.199 176.094 -0.074 0.000 1.056 231 V CA 2.357 64.626 62.300 -0.051 0.000 1.022 231 V CB -0.897 30.802 31.823 -0.206 0.000 0.641 231 V HN 0.468 nan 8.190 nan 0.000 0.445 232 T N 0.525 115.036 114.554 -0.070 0.000 2.592 232 T HA -0.323 4.028 4.350 0.002 0.000 0.267 232 T C 1.973 176.648 174.700 -0.043 0.000 1.060 232 T CA 2.313 64.392 62.100 -0.035 0.000 1.167 232 T CB -0.556 68.269 68.868 -0.071 0.000 0.863 232 T HN 0.631 nan 8.240 nan 0.000 0.431 233 A N 0.943 123.664 122.820 -0.165 0.000 1.968 233 A HA 0.321 4.643 4.320 0.002 0.000 0.217 233 A C 2.605 179.888 177.584 -0.502 0.000 1.169 233 A CA 1.606 53.463 52.037 -0.299 0.000 0.638 233 A CB -0.920 17.863 19.000 -0.361 0.000 0.812 233 A HN 0.526 nan 8.150 nan 0.000 0.446 234 A N -0.443 122.064 122.820 -0.522 0.000 1.972 234 A HA 0.029 4.350 4.320 0.002 0.000 0.219 234 A C 2.151 179.650 177.584 -0.142 0.000 1.169 234 A CA 1.828 53.617 52.037 -0.413 0.000 0.635 234 A CB -0.634 18.310 19.000 -0.093 0.000 0.810 234 A HN 0.363 nan 8.150 nan 0.000 0.446 235 V N -2.173 117.711 119.914 -0.050 0.000 2.331 235 V HA -0.177 3.944 4.120 0.002 0.000 0.242 235 V C 2.259 178.379 176.094 0.042 0.000 1.034 235 V CA 1.528 63.848 62.300 0.033 0.000 1.027 235 V CB -1.092 30.798 31.823 0.113 0.000 0.667 235 V HN 0.584 nan 8.190 nan 0.000 0.457 236 Y N 0.013 120.275 120.300 -0.063 0.000 2.224 236 Y HA -0.199 4.353 4.550 0.003 0.000 0.289 236 Y C 2.588 178.467 175.900 -0.035 0.000 1.146 236 Y CA 1.877 59.959 58.100 -0.029 0.000 1.182 236 Y CB -0.374 38.069 38.460 -0.028 0.000 0.983 236 Y HN 0.059 nan 8.280 nan 0.000 0.524 237 V N -0.594 119.358 119.914 0.063 0.000 2.427 237 V HA -0.163 3.958 4.120 0.002 0.000 0.248 237 V C 2.199 178.315 176.094 0.036 0.000 1.051 237 V CA 2.125 64.450 62.300 0.042 0.000 1.048 237 V CB -0.935 30.899 31.823 0.018 0.000 0.666 237 V HN 0.490 nan 8.190 nan 0.000 0.456 238 G N -0.177 108.632 108.800 0.016 0.000 2.414 238 G HA2 -0.201 3.761 3.960 0.002 0.000 0.215 238 G HA3 -0.201 3.761 3.960 0.002 0.000 0.215 238 G C 1.514 176.411 174.900 -0.005 0.000 1.188 238 G CA 1.155 46.263 45.100 0.014 0.000 0.783 238 G HN 0.512 nan 8.290 nan 0.000 0.537 239 L N 0.426 121.630 121.223 -0.033 0.000 1.990 239 L HA -0.159 4.183 4.340 0.002 0.000 0.213 239 L C 3.194 180.039 176.870 -0.042 0.000 1.072 239 L CA 1.790 56.595 54.840 -0.059 0.000 0.755 239 L CB -1.203 40.759 42.059 -0.162 0.000 0.889 239 L HN 0.184 nan 8.230 nan 0.000 0.432 240 T N 0.345 114.885 114.554 -0.024 0.000 2.624 240 T HA -0.248 4.103 4.350 0.002 0.000 0.268 240 T C 1.894 176.574 174.700 -0.033 0.000 1.041 240 T CA 1.706 63.799 62.100 -0.013 0.000 1.159 240 T CB -0.350 68.533 68.868 0.026 0.000 0.863 240 T HN 0.058 nan 8.240 nan 0.000 0.434 241 L N 0.940 122.156 121.223 -0.012 0.000 2.042 241 L HA -0.099 4.242 4.340 0.002 0.000 0.210 241 L C 2.670 179.503 176.870 -0.061 0.000 1.076 241 L CA 1.636 56.468 54.840 -0.012 0.000 0.749 241 L CB -0.873 41.205 42.059 0.032 0.000 0.893 241 L HN 0.216 nan 8.230 nan 0.000 0.432 242 Q N -0.353 119.398 119.800 -0.082 0.000 2.248 242 Q HA -0.203 4.139 4.340 0.002 0.000 0.208 242 Q C 1.981 177.728 176.000 -0.423 0.000 0.984 242 Q CA 1.825 57.495 55.803 -0.221 0.000 0.875 242 Q CB -0.237 28.403 28.738 -0.163 0.000 0.910 242 Q HN 0.606 nan 8.270 nan 0.000 0.433 243 I N -1.099 119.367 120.570 -0.173 0.000 2.277 243 I HA -0.194 3.978 4.170 0.002 0.000 0.243 243 I C 1.983 178.014 176.117 -0.143 0.000 1.094 243 I CA 0.566 61.847 61.300 -0.033 0.000 1.393 243 I CB -0.266 37.738 38.000 0.007 0.000 1.078 243 I HN 0.165 nan 8.210 nan 0.000 0.417 244 L N 0.340 121.452 121.223 -0.185 0.000 1.950 244 L HA -0.184 4.157 4.340 0.002 0.000 0.210 244 L C 2.582 179.435 176.870 -0.028 0.000 1.079 244 L CA 1.479 56.226 54.840 -0.156 0.000 0.754 244 L CB -0.686 41.313 42.059 -0.101 0.000 0.889 244 L HN 0.221 nan 8.230 nan 0.000 0.433 245 L N -0.508 120.692 121.223 -0.038 0.000 2.129 245 L HA -0.238 4.103 4.340 0.002 0.000 0.212 245 L C 2.016 178.810 176.870 -0.127 0.000 1.087 245 L CA 1.107 55.931 54.840 -0.027 0.000 0.757 245 L CB -0.112 41.968 42.059 0.034 0.000 0.896 245 L HN 0.217 nan 8.230 nan 0.000 0.434 246 V N -3.426 116.347 119.914 -0.234 0.000 2.854 246 V HA -0.110 4.012 4.120 0.002 0.000 0.236 246 V C 1.789 177.818 176.094 -0.108 0.000 1.157 246 V CA 0.278 62.360 62.300 -0.364 0.000 1.187 246 V CB -0.756 30.671 31.823 -0.660 0.000 0.949 246 V HN 0.188 nan 8.190 nan 0.000 0.488 247 Y N -0.382 119.927 120.300 0.015 0.000 2.133 247 Y HA -0.113 4.439 4.550 0.002 0.000 0.287 247 Y C 2.487 178.479 175.900 0.153 0.000 1.134 247 Y CA 1.843 59.992 58.100 0.081 0.000 1.133 247 Y CB -0.294 38.236 38.460 0.118 0.000 0.987 247 Y HN 0.091 nan 8.280 nan 0.000 0.502 248 F N -0.737 119.260 119.950 0.079 0.000 2.113 248 F HA -0.254 4.274 4.527 0.002 0.000 0.297 248 F C 2.312 178.103 175.800 -0.015 0.000 1.103 248 F CA 0.566 58.570 58.000 0.007 0.000 1.248 248 F CB -0.337 38.678 39.000 0.025 0.000 0.999 248 F HN -0.163 nan 8.300 nan 0.000 0.475 249 V N -0.136 119.887 119.914 0.182 0.000 2.343 249 V HA -0.297 3.825 4.120 0.002 0.000 0.247 249 V C 1.984 178.106 176.094 0.046 0.000 1.051 249 V CA 1.450 63.793 62.300 0.071 0.000 1.036 249 V CB -0.415 31.424 31.823 0.026 0.000 0.654 249 V HN 0.231 nan 8.190 nan 0.000 0.451 250 L N -1.359 119.909 121.223 0.074 0.000 2.418 250 L HA 0.094 4.435 4.340 0.002 0.000 0.218 250 L C 1.864 178.810 176.870 0.126 0.000 1.125 250 L CA 1.317 56.233 54.840 0.125 0.000 0.835 250 L CB -0.308 41.853 42.059 0.169 0.000 0.953 250 L HN 0.211 nan 8.230 nan 0.000 0.454 251 L N -1.182 120.052 121.223 0.019 0.000 2.022 251 L HA -0.188 4.153 4.340 0.002 0.000 0.204 251 L C 2.470 179.300 176.870 -0.067 0.000 1.076 251 L CA 1.076 55.848 54.840 -0.113 0.000 0.749 251 L CB -0.394 41.480 42.059 -0.308 0.000 0.903 251 L HN 0.090 nan 8.230 nan 0.000 0.439 252 K N 0.505 120.845 120.400 -0.099 0.000 2.015 252 K HA -0.300 4.021 4.320 0.002 0.000 0.220 252 K C 2.042 178.611 176.600 -0.052 0.000 1.055 252 K CA 2.292 58.523 56.287 -0.093 0.000 0.951 252 K CB -0.488 31.958 32.500 -0.090 0.000 0.725 252 K HN 0.249 nan 8.250 nan 0.000 0.449 253 I N -0.207 120.337 120.570 -0.043 0.000 2.381 253 I HA -0.301 3.871 4.170 0.002 0.000 0.255 253 I C 0.876 176.888 176.117 -0.176 0.000 1.140 253 I CA 1.600 62.837 61.300 -0.104 0.000 1.404 253 I CB 0.035 37.962 38.000 -0.122 0.000 1.075 253 I HN 0.323 nan 8.210 nan 0.000 0.433 254 Y N 1.479 121.746 120.300 -0.055 0.000 2.537 254 Y HA 0.283 4.834 4.550 0.003 0.000 0.303 254 Y C 1.359 177.224 175.900 -0.057 0.000 1.176 254 Y CA 0.301 58.369 58.100 -0.053 0.000 1.273 254 Y CB -0.051 38.373 38.460 -0.061 0.000 1.110 254 Y HN 0.356 nan 8.280 nan 0.000 0.518 255 G N 1.811 110.627 108.800 0.027 0.000 2.333 255 G HA2 -0.309 3.652 3.960 0.002 0.000 0.296 255 G HA3 -0.309 3.652 3.960 0.002 0.000 0.296 255 G C -0.418 174.482 174.900 0.001 0.000 1.059 255 G CA 0.390 45.492 45.100 0.003 0.000 1.050 255 G HN 0.430 nan 8.290 nan 0.000 0.508 256 I N -0.716 119.837 120.570 -0.028 0.000 2.722 256 I HA 0.446 4.617 4.170 0.002 0.000 0.295 256 I C -0.876 175.178 176.117 -0.106 0.000 1.161 256 I CA -1.200 60.070 61.300 -0.050 0.000 1.032 256 I CB 1.881 39.853 38.000 -0.048 0.000 1.244 256 I HN 0.073 nan 8.210 nan 0.000 0.421 257 D N 8.139 128.486 120.400 -0.089 0.000 2.344 257 D HA 0.262 4.903 4.640 0.002 0.000 0.253 257 D C -1.830 174.365 176.300 -0.175 0.000 1.255 257 D CA -1.833 52.089 54.000 -0.129 0.000 0.894 257 D CB 1.400 42.148 40.800 -0.086 0.000 1.067 257 D HN 0.195 nan 8.370 nan 0.000 0.492 258 P HA -0.140 nan 4.420 nan 0.000 0.217 258 P C 1.029 178.158 177.300 -0.286 0.000 1.148 258 P CA 1.128 63.834 63.100 -0.656 0.000 0.828 258 P CB 0.029 30.759 31.700 -1.618 0.000 0.783 259 I N -4.398 116.064 120.570 -0.180 0.000 2.852 259 I HA 0.050 4.221 4.170 0.002 0.000 0.264 259 I C 2.379 178.466 176.117 -0.049 0.000 1.179 259 I CA 1.523 62.810 61.300 -0.022 0.000 1.480 259 I CB -1.562 36.431 38.000 -0.012 0.000 1.111 259 I HN -0.202 nan 8.210 nan 0.000 0.441 260 S N 1.061 116.697 115.700 -0.107 0.000 2.436 260 S HA -0.023 4.448 4.470 0.002 0.000 0.228 260 S C 1.888 176.292 174.600 -0.327 0.000 1.014 260 S CA 0.778 58.809 58.200 -0.280 0.000 0.950 260 S CB -0.621 62.444 63.200 -0.225 0.000 0.784 260 S HN 0.377 nan 8.310 nan 0.000 0.504 261 F N 2.105 121.932 119.950 -0.206 0.000 2.039 261 F HA 0.063 4.591 4.527 0.002 0.000 0.294 261 F C 1.851 177.641 175.800 -0.018 0.000 1.130 261 F CA 1.213 59.161 58.000 -0.086 0.000 1.189 261 F CB -0.206 38.776 39.000 -0.028 0.000 0.983 261 F HN 0.150 nan 8.300 nan 0.000 0.471 262 I N 0.699 121.399 120.570 0.218 0.000 3.010 262 I HA -0.227 3.944 4.170 0.002 0.000 0.271 262 I C 2.257 178.389 176.117 0.025 0.000 1.293 262 I CA 1.254 62.638 61.300 0.141 0.000 1.452 262 I CB -1.300 36.889 38.000 0.314 0.000 1.082 262 I HN 0.299 nan 8.210 nan 0.000 0.484 263 K N 0.120 120.494 120.400 -0.042 0.000 2.168 263 K HA -0.051 4.270 4.320 0.002 0.000 0.201 263 K C 1.729 178.342 176.600 0.021 0.000 1.049 263 K CA 0.694 56.955 56.287 -0.044 0.000 0.974 263 K CB -0.887 31.549 32.500 -0.106 0.000 0.792 263 K HN 0.456 nan 8.250 nan 0.000 0.463 264 H N -0.679 118.347 119.070 -0.073 0.000 2.384 264 H HA 0.257 4.815 4.556 0.002 0.000 0.300 264 H C 2.130 177.369 175.328 -0.148 0.000 1.057 264 H CA 0.506 56.491 56.048 -0.105 0.000 1.370 264 H CB 0.439 30.131 29.762 -0.117 0.000 1.417 264 H HN 0.485 nan 8.280 nan 0.000 0.527 265 A N 1.055 123.801 122.820 -0.123 0.000 2.302 265 A HA 0.107 4.429 4.320 0.002 0.000 0.219 265 A C 2.166 179.691 177.584 -0.100 0.000 1.243 265 A CA 0.680 52.597 52.037 -0.201 0.000 0.856 265 A CB -0.638 18.067 19.000 -0.491 0.000 0.893 265 A HN 0.469 nan 8.150 nan 0.000 0.491 266 K N 0.025 120.400 120.400 -0.041 0.000 2.097 266 K HA -0.167 4.155 4.320 0.002 0.000 0.206 266 K C 1.588 178.196 176.600 0.012 0.000 1.049 266 K CA 1.694 57.978 56.287 -0.006 0.000 0.933 266 K CB -0.631 31.875 32.500 0.011 0.000 0.717 266 K HN 0.494 nan 8.250 nan 0.000 0.442 267 D N -0.021 120.390 120.400 0.017 0.000 2.077 267 D HA -0.006 4.636 4.640 0.002 0.000 0.196 267 D C 2.347 178.684 176.300 0.062 0.000 0.986 267 D CA 1.717 55.743 54.000 0.045 0.000 0.829 267 D CB -0.335 40.490 40.800 0.043 0.000 0.983 267 D HN 0.416 nan 8.370 nan 0.000 0.453 268 A N 0.919 123.761 122.820 0.037 0.000 1.859 268 A HA -0.238 4.083 4.320 0.002 0.000 0.217 268 A C 2.342 179.962 177.584 0.059 0.000 1.198 268 A CA 2.124 54.188 52.037 0.045 0.000 0.629 268 A CB -0.880 18.127 19.000 0.010 0.000 0.830 268 A HN 0.248 nan 8.150 nan 0.000 0.446 269 M N -0.663 118.959 119.600 0.036 0.000 2.116 269 M HA -0.223 4.259 4.480 0.002 0.000 0.255 269 M C 1.960 178.324 176.300 0.106 0.000 1.075 269 M CA 1.810 57.143 55.300 0.055 0.000 1.087 269 M CB -0.318 32.296 32.600 0.023 0.000 1.340 269 M HN 0.464 nan 8.290 nan 0.000 0.402 270 L N -2.168 119.115 121.223 0.100 0.000 2.068 270 L HA -0.153 4.188 4.340 0.002 0.000 0.204 270 L C 2.353 179.360 176.870 0.228 0.000 1.076 270 L CA 1.439 56.365 54.840 0.145 0.000 0.753 270 L CB -1.255 40.865 42.059 0.101 0.000 0.910 270 L HN 0.260 nan 8.230 nan 0.000 0.439 271 T N 0.339 115.013 114.554 0.201 0.000 2.759 271 T HA -0.171 4.181 4.350 0.002 0.000 0.269 271 T C 1.921 176.699 174.700 0.129 0.000 1.042 271 T CA 1.469 63.698 62.100 0.215 0.000 1.140 271 T CB -0.108 68.892 68.868 0.219 0.000 0.864 271 T HN 0.435 nan 8.240 nan 0.000 0.455 272 A N 0.199 123.089 122.820 0.117 0.000 2.019 272 A HA 0.006 4.328 4.320 0.002 0.000 0.219 272 A C 1.950 179.598 177.584 0.107 0.000 1.164 272 A CA 1.132 53.218 52.037 0.080 0.000 0.644 272 A CB -0.769 18.276 19.000 0.075 0.000 0.805 272 A HN 0.572 nan 8.150 nan 0.000 0.449 273 F N 0.228 120.196 119.950 0.031 0.000 2.234 273 F HA -0.048 4.481 4.527 0.003 0.000 0.296 273 F C 1.941 177.770 175.800 0.048 0.000 1.089 273 F CA 1.731 59.753 58.000 0.036 0.000 1.343 273 F CB 0.231 39.263 39.000 0.054 0.000 1.040 273 F HN 0.030 nan 8.300 nan 0.000 0.498 274 V N -1.358 118.670 119.914 0.190 0.000 2.685 274 V HA -0.115 4.007 4.120 0.002 0.000 0.244 274 V C 2.147 178.253 176.094 0.019 0.000 1.054 274 V CA 1.782 64.150 62.300 0.113 0.000 1.076 274 V CB -0.879 31.099 31.823 0.259 0.000 0.725 274 V HN 0.284 nan 8.190 nan 0.000 0.467 275 T N -0.682 113.872 114.554 -0.001 0.000 2.737 275 T HA -0.113 4.239 4.350 0.002 0.000 0.265 275 T C 1.543 176.194 174.700 -0.083 0.000 1.038 275 T CA 1.702 63.754 62.100 -0.081 0.000 1.144 275 T CB -0.134 68.650 68.868 -0.140 0.000 0.866 275 T HN 0.402 nan 8.240 nan 0.000 0.434 276 R N -0.534 119.914 120.500 -0.087 0.000 3.603 276 R HA -0.126 4.215 4.340 0.002 0.000 0.479 276 R C 0.401 176.651 176.300 -0.082 0.000 0.745 276 R CA 0.872 56.909 56.100 -0.106 0.000 1.476 276 R CB -1.820 28.409 30.300 -0.119 0.000 2.147 276 R HN 0.327 nan 8.270 nan 0.000 0.447 277 S N 0.142 115.795 115.700 -0.078 0.000 2.400 277 S HA 0.289 4.760 4.470 0.002 0.000 0.295 277 S C 1.150 175.718 174.600 -0.053 0.000 1.113 277 S CA 0.313 58.471 58.200 -0.069 0.000 1.064 277 S CB 1.500 64.651 63.200 -0.082 0.000 0.990 277 S HN 0.324 nan 8.310 nan 0.000 0.502 278 S N 4.125 119.801 115.700 -0.041 0.000 2.345 278 S HA -0.105 4.367 4.470 0.002 0.000 0.220 278 S C 2.170 176.757 174.600 -0.021 0.000 1.031 278 S CA 2.012 60.196 58.200 -0.026 0.000 0.996 278 S CB -0.679 62.504 63.200 -0.028 0.000 0.882 278 S HN 0.781 nan 8.310 nan 0.000 0.445 279 S N 0.165 115.850 115.700 -0.026 0.000 2.368 279 S HA 0.007 4.478 4.470 0.002 0.000 0.225 279 S C 1.941 176.527 174.600 -0.024 0.000 1.030 279 S CA 1.622 59.811 58.200 -0.019 0.000 0.999 279 S CB -1.058 62.131 63.200 -0.019 0.000 0.844 279 S HN 0.715 nan 8.310 nan 0.000 0.459 280 G N -0.475 108.299 108.800 -0.044 0.000 2.534 280 G HA2 -0.045 3.916 3.960 0.002 0.000 0.217 280 G HA3 -0.045 3.916 3.960 0.002 0.000 0.217 280 G C 1.278 176.139 174.900 -0.066 0.000 1.128 280 G CA 1.156 46.217 45.100 -0.065 0.000 0.784 280 G HN 0.560 nan 8.290 nan 0.000 0.542 281 T N 1.073 115.602 114.554 -0.043 0.000 3.081 281 T HA 0.060 4.411 4.350 0.002 0.000 0.255 281 T C 2.148 176.858 174.700 0.017 0.000 1.113 281 T CA -0.209 61.880 62.100 -0.018 0.000 1.082 281 T CB 0.038 68.903 68.868 -0.005 0.000 0.939 281 T HN 0.062 nan 8.240 nan 0.000 0.506 282 L N 2.176 123.410 121.223 0.017 0.000 2.085 282 L HA -0.125 4.217 4.340 0.002 0.000 0.218 282 L C -0.867 176.039 176.870 0.060 0.000 1.080 282 L CA 2.192 57.056 54.840 0.041 0.000 0.776 282 L CB -1.457 40.621 42.059 0.032 0.000 0.891 282 L HN 0.183 nan 8.230 nan 0.000 0.437 283 P HA -0.105 nan 4.420 nan 0.000 0.213 283 P C 2.099 179.459 177.300 0.100 0.000 1.170 283 P CA 1.383 64.510 63.100 0.043 0.000 0.893 283 P CB -0.003 31.708 31.700 0.019 0.000 0.784 284 V N -0.249 119.723 119.914 0.096 0.000 2.233 284 V HA -0.291 3.831 4.120 0.002 0.000 0.247 284 V C 2.343 178.495 176.094 0.096 0.000 1.050 284 V CA 2.792 65.158 62.300 0.110 0.000 1.010 284 V CB -2.067 29.823 31.823 0.113 0.000 0.637 284 V HN 0.183 nan 8.190 nan 0.000 0.444 285 T N -0.354 114.248 114.554 0.080 0.000 2.721 285 T HA -0.305 4.047 4.350 0.002 0.000 0.268 285 T C 1.813 176.572 174.700 0.097 0.000 1.038 285 T CA 2.175 64.315 62.100 0.066 0.000 1.145 285 T CB -0.341 68.566 68.868 0.065 0.000 0.858 285 T HN 0.324 nan 8.240 nan 0.000 0.459 286 M N 0.089 119.792 119.600 0.172 0.000 2.349 286 M HA 0.016 4.498 4.480 0.002 0.000 0.266 286 M C 2.424 178.887 176.300 0.272 0.000 1.076 286 M CA 0.962 56.448 55.300 0.310 0.000 1.126 286 M CB -0.091 32.747 32.600 0.397 0.000 1.392 286 M HN 0.164 nan 8.290 nan 0.000 0.440 287 R N -0.034 120.610 120.500 0.241 0.000 2.073 287 R HA -0.077 4.264 4.340 0.002 0.000 0.229 287 R C 1.784 178.027 176.300 -0.095 0.000 1.120 287 R CA 1.317 57.488 56.100 0.118 0.000 0.967 287 R CB -0.555 29.854 30.300 0.181 0.000 0.862 287 R HN 0.132 nan 8.270 nan 0.000 0.436 288 V N 1.713 121.593 119.914 -0.056 0.000 2.287 288 V HA -0.276 3.846 4.120 0.002 0.000 0.248 288 V C 2.619 178.599 176.094 -0.190 0.000 1.053 288 V CA 2.087 64.320 62.300 -0.110 0.000 1.027 288 V CB -0.794 30.984 31.823 -0.076 0.000 0.646 288 V HN 0.631 nan 8.190 nan 0.000 0.447 289 A N -0.542 122.151 122.820 -0.211 0.000 1.892 289 A HA -0.307 4.015 4.320 0.002 0.000 0.218 289 A C 2.385 179.616 177.584 -0.589 0.000 1.188 289 A CA 2.364 54.208 52.037 -0.322 0.000 0.631 289 A CB -0.554 18.303 19.000 -0.239 0.000 0.822 289 A HN 0.497 nan 8.150 nan 0.000 0.447 290 K N -0.182 119.708 120.400 -0.849 0.000 2.155 290 K HA -0.086 4.235 4.320 0.002 0.000 0.203 290 K C 1.351 177.702 176.600 -0.415 0.000 1.052 290 K CA 1.382 57.216 56.287 -0.755 0.000 0.948 290 K CB -0.143 31.889 32.500 -0.779 0.000 0.728 290 K HN 0.577 nan 8.250 nan 0.000 0.448 291 E N 0.580 120.574 120.200 -0.343 0.000 2.438 291 E HA -0.043 4.308 4.350 0.002 0.000 0.192 291 E C 1.004 177.413 176.600 -0.318 0.000 1.110 291 E CA 0.221 56.452 56.400 -0.282 0.000 0.893 291 E CB 0.072 29.634 29.700 -0.230 0.000 0.990 291 E HN 0.406 nan 8.360 nan 0.000 0.490 292 M N -4.423 115.023 119.600 -0.257 0.000 2.449 292 M HA 0.312 4.794 4.480 0.002 0.000 0.410 292 M C 0.664 176.902 176.300 -0.103 0.000 1.079 292 M CA 0.384 55.581 55.300 -0.172 0.000 0.922 292 M CB 0.699 33.284 32.600 -0.025 0.000 1.676 292 M HN 0.005 nan 8.290 nan 0.000 0.572 293 G N 2.931 111.642 108.800 -0.148 0.000 2.198 293 G HA2 -0.193 3.768 3.960 0.002 0.000 0.257 293 G HA3 -0.193 3.768 3.960 0.002 0.000 0.257 293 G C -0.246 174.618 174.900 -0.060 0.000 1.042 293 G CA 0.287 45.327 45.100 -0.099 0.000 0.791 293 G HN 0.655 nan 8.290 nan 0.000 0.502 294 I N 1.459 121.978 120.570 -0.085 0.000 2.519 294 I HA 0.345 4.516 4.170 0.002 0.000 0.287 294 I C 1.341 177.527 176.117 0.114 0.000 1.047 294 I CA -0.295 61.014 61.300 0.016 0.000 1.381 294 I CB 1.291 39.317 38.000 0.044 0.000 1.417 294 I HN 0.341 nan 8.210 nan 0.000 0.540 295 S N 3.031 118.812 115.700 0.136 0.000 2.560 295 S HA 0.003 4.474 4.470 0.002 0.000 0.284 295 S C 0.794 175.557 174.600 0.272 0.000 1.327 295 S CA -0.576 57.717 58.200 0.155 0.000 1.055 295 S CB 0.982 64.228 63.200 0.076 0.000 0.868 295 S HN 0.772 nan 8.310 nan 0.000 0.506 296 E N 2.100 122.440 120.200 0.233 0.000 2.510 296 E HA -0.067 4.284 4.350 0.002 0.000 0.202 296 E C 1.667 178.172 176.600 -0.158 0.000 1.072 296 E CA 0.690 57.078 56.400 -0.020 0.000 0.883 296 E CB -0.676 29.033 29.700 0.014 0.000 0.818 296 E HN 0.943 nan 8.360 nan 0.000 0.548 297 G N 0.020 108.800 108.800 -0.034 0.000 2.777 297 G HA2 -0.037 3.924 3.960 0.002 0.000 0.211 297 G HA3 -0.037 3.924 3.960 0.002 0.000 0.211 297 G C 1.204 176.107 174.900 0.004 0.000 1.149 297 G CA 0.049 45.124 45.100 -0.041 0.000 0.785 297 G HN 0.145 nan 8.290 nan 0.000 0.536 298 I N -0.361 120.235 120.570 0.045 0.000 3.345 298 I HA 0.124 4.295 4.170 0.002 0.000 0.258 298 I C 2.310 178.497 176.117 0.117 0.000 1.134 298 I CA 0.132 61.496 61.300 0.107 0.000 1.457 298 I CB -1.480 36.583 38.000 0.104 0.000 1.425 298 I HN 0.348 nan 8.210 nan 0.000 0.461 299 Y N 1.915 122.252 120.300 0.061 0.000 2.569 299 Y HA 0.094 4.646 4.550 0.003 0.000 0.293 299 Y C 2.317 178.274 175.900 0.095 0.000 1.144 299 Y CA 1.126 59.264 58.100 0.063 0.000 1.321 299 Y CB -1.148 37.341 38.460 0.049 0.000 0.982 299 Y HN 0.172 nan 8.280 nan 0.000 0.558 300 S N -0.016 115.445 115.700 -0.399 0.000 2.470 300 S HA 0.014 4.486 4.470 0.002 0.000 0.225 300 S C 1.408 176.024 174.600 0.027 0.000 1.006 300 S CA 0.940 58.968 58.200 -0.288 0.000 0.934 300 S CB -0.624 62.380 63.200 -0.328 0.000 0.778 300 S HN 0.606 nan 8.310 nan 0.000 0.517 301 F N 1.322 121.227 119.950 -0.075 0.000 2.817 301 F HA 0.159 4.687 4.527 0.002 0.000 0.333 301 F C 1.813 177.639 175.800 0.044 0.000 1.085 301 F CA 1.050 59.041 58.000 -0.014 0.000 1.170 301 F CB 0.248 39.227 39.000 -0.035 0.000 1.066 301 F HN 0.113 nan 8.300 nan 0.000 0.564 302 T N -1.072 113.427 114.554 -0.091 0.000 2.988 302 T HA 0.081 4.432 4.350 0.002 0.000 0.240 302 T C 2.007 176.719 174.700 0.020 0.000 1.014 302 T CA 1.093 63.117 62.100 -0.127 0.000 1.155 302 T CB -0.710 68.141 68.868 -0.029 0.000 0.872 302 T HN 0.265 nan 8.240 nan 0.000 0.440 303 L N 1.366 122.635 121.223 0.077 0.000 2.046 303 L HA 0.040 4.381 4.340 0.002 0.000 0.208 303 L C -0.444 176.462 176.870 0.061 0.000 1.077 303 L CA 1.334 56.236 54.840 0.103 0.000 0.747 303 L CB -1.870 40.272 42.059 0.139 0.000 0.896 303 L HN 0.258 nan 8.230 nan 0.000 0.432 304 P HA -0.141 nan 4.420 nan 0.000 0.214 304 P C 1.882 179.187 177.300 0.009 0.000 1.162 304 P CA 0.903 64.026 63.100 0.037 0.000 0.871 304 P CB 0.042 31.780 31.700 0.063 0.000 0.783 305 L N -0.454 120.748 121.223 -0.035 0.000 2.261 305 L HA -0.019 4.322 4.340 0.002 0.000 0.216 305 L C 1.993 178.847 176.870 -0.027 0.000 1.114 305 L CA 1.895 56.700 54.840 -0.058 0.000 0.777 305 L CB -1.251 40.666 42.059 -0.237 0.000 0.910 305 L HN -0.033 nan 8.230 nan 0.000 0.440 306 G N -1.997 106.803 108.800 0.000 0.000 2.595 306 G HA2 -0.003 3.958 3.960 0.002 0.000 0.213 306 G HA3 -0.003 3.958 3.960 0.002 0.000 0.213 306 G C 1.410 176.217 174.900 -0.156 0.000 1.141 306 G CA 0.338 45.363 45.100 -0.125 0.000 0.806 306 G HN 0.465 nan 8.290 nan 0.000 0.530 307 A N 0.248 123.035 122.820 -0.055 0.000 2.255 307 A HA 0.321 4.642 4.320 0.002 0.000 0.206 307 A C 1.849 179.402 177.584 -0.052 0.000 1.193 307 A CA 1.788 53.799 52.037 -0.043 0.000 0.794 307 A CB -0.211 18.785 19.000 -0.007 0.000 0.794 307 A HN 0.243 nan 8.150 nan 0.000 0.481 308 T N -2.017 112.495 114.554 -0.070 0.000 3.029 308 T HA 0.258 4.610 4.350 0.002 0.000 0.256 308 T C 1.393 176.050 174.700 -0.071 0.000 0.914 308 T CA 0.376 62.445 62.100 -0.051 0.000 0.880 308 T CB -0.069 68.788 68.868 -0.018 0.000 1.246 308 T HN 0.329 nan 8.240 nan 0.000 0.523 309 I N 0.894 121.389 120.570 -0.125 0.000 2.681 309 I HA 0.231 4.402 4.170 0.002 0.000 0.247 309 I C 0.822 176.806 176.117 -0.222 0.000 1.091 309 I CA 0.089 61.308 61.300 -0.134 0.000 1.442 309 I CB -0.131 37.816 38.000 -0.088 0.000 1.219 309 I HN 0.046 nan 8.210 nan 0.000 0.451 310 N N 1.718 120.131 118.700 -0.480 0.000 2.405 310 N HA 0.246 4.988 4.740 0.002 0.000 0.260 310 N C -0.450 174.924 175.510 -0.226 0.000 1.152 310 N CA 0.331 53.090 53.050 -0.485 0.000 0.948 310 N CB 0.303 38.142 38.487 -1.081 0.000 1.111 310 N HN 0.182 nan 8.380 nan 0.000 0.485 311 M N 2.376 121.914 119.600 -0.103 0.000 3.402 311 M HA 0.149 4.631 4.480 0.002 0.000 0.372 311 M C 0.002 176.312 176.300 0.016 0.000 1.610 311 M CA -0.475 54.805 55.300 -0.033 0.000 0.650 311 M CB 0.804 33.387 32.600 -0.028 0.000 1.421 311 M HN 0.449 nan 8.290 nan 0.000 0.493 312 D N 0.869 121.298 120.400 0.048 0.000 2.191 312 D HA -0.207 4.435 4.640 0.002 0.000 0.190 312 D C 1.885 178.228 176.300 0.072 0.000 1.007 312 D CA 2.204 56.252 54.000 0.080 0.000 0.865 312 D CB -0.238 40.659 40.800 0.162 0.000 0.929 312 D HN 0.655 nan 8.370 nan 0.000 0.447 313 G N -0.427 108.421 108.800 0.080 0.000 2.459 313 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 313 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 313 G C 1.775 176.722 174.900 0.080 0.000 1.183 313 G CA 1.573 46.710 45.100 0.061 0.000 0.776 313 G HN 0.270 nan 8.290 nan 0.000 0.552 314 T N 1.251 115.847 114.554 0.070 0.000 2.720 314 T HA -0.042 4.310 4.350 0.002 0.000 0.268 314 T C 2.769 177.574 174.700 0.175 0.000 1.037 314 T CA 1.865 64.046 62.100 0.134 0.000 1.144 314 T CB -0.403 68.508 68.868 0.073 0.000 0.864 314 T HN 0.371 nan 8.240 nan 0.000 0.444 315 A N 0.644 123.515 122.820 0.085 0.000 1.933 315 A HA 0.016 4.337 4.320 0.002 0.000 0.218 315 A C 2.258 179.849 177.584 0.012 0.000 1.175 315 A CA 1.350 53.411 52.037 0.040 0.000 0.628 315 A CB -0.772 18.241 19.000 0.021 0.000 0.814 315 A HN 0.537 nan 8.150 nan 0.000 0.444 316 L N -1.718 119.525 121.223 0.033 0.000 2.056 316 L HA -0.142 4.200 4.340 0.002 0.000 0.207 316 L C 2.470 179.344 176.870 0.007 0.000 1.078 316 L CA 1.998 56.841 54.840 0.006 0.000 0.749 316 L CB -0.351 41.721 42.059 0.020 0.000 0.901 316 L HN 0.597 nan 8.230 nan 0.000 0.433 317 Y N -0.119 120.156 120.300 -0.041 0.000 2.373 317 Y HA -0.213 4.338 4.550 0.002 0.000 0.293 317 Y C 2.395 178.280 175.900 -0.024 0.000 1.129 317 Y CA 1.588 59.666 58.100 -0.037 0.000 1.226 317 Y CB -0.116 38.321 38.460 -0.039 0.000 1.000 317 Y HN 0.279 nan 8.280 nan 0.000 0.549 318 Q N -0.139 119.530 119.800 -0.217 0.000 2.245 318 Q HA 0.043 4.384 4.340 0.002 0.000 0.201 318 Q C 2.317 178.177 176.000 -0.234 0.000 0.955 318 Q CA 1.044 56.690 55.803 -0.261 0.000 0.870 318 Q CB -0.222 28.489 28.738 -0.045 0.000 0.945 318 Q HN 0.656 nan 8.270 nan 0.000 0.461 319 G N -0.171 108.506 108.800 -0.205 0.000 2.496 319 G HA2 -0.234 3.727 3.960 0.002 0.000 0.214 319 G HA3 -0.234 3.727 3.960 0.002 0.000 0.214 319 G C 1.326 176.053 174.900 -0.289 0.000 1.234 319 G CA 0.638 45.585 45.100 -0.255 0.000 0.807 319 G HN 0.313 nan 8.290 nan 0.000 0.543 320 V N 0.197 119.982 119.914 -0.215 0.000 2.527 320 V HA -0.231 3.890 4.120 0.002 0.000 0.255 320 V C 2.597 178.664 176.094 -0.046 0.000 1.081 320 V CA 2.362 64.597 62.300 -0.107 0.000 1.092 320 V CB -0.621 31.167 31.823 -0.059 0.000 0.673 320 V HN 0.447 nan 8.190 nan 0.000 0.470 321 C N -0.876 118.317 119.300 -0.179 0.000 2.533 321 C HA 0.045 4.507 4.460 0.002 0.000 0.272 321 C C 2.654 177.682 174.990 0.063 0.000 1.371 321 C CA 1.126 60.079 59.018 -0.108 0.000 1.758 321 C CB -0.968 26.524 27.740 -0.413 0.000 1.972 321 C HN 0.693 nan 8.230 nan 0.000 0.522 322 T N 0.717 115.282 114.554 0.018 0.000 2.812 322 T HA -0.052 4.299 4.350 0.002 0.000 0.264 322 T C 1.450 176.310 174.700 0.268 0.000 1.042 322 T CA 1.280 63.440 62.100 0.100 0.000 1.140 322 T CB -0.274 68.613 68.868 0.031 0.000 0.870 322 T HN 0.332 nan 8.240 nan 0.000 0.445 323 F N 1.081 121.053 119.950 0.036 0.000 2.102 323 F HA 0.059 4.587 4.527 0.002 0.000 0.298 323 F C 1.991 177.834 175.800 0.070 0.000 1.105 323 F CA -0.115 57.911 58.000 0.042 0.000 1.239 323 F CB -1.344 37.684 39.000 0.046 0.000 0.991 323 F HN 0.163 nan 8.300 nan 0.000 0.474 324 F N 0.648 120.708 119.950 0.183 0.000 2.192 324 F HA -0.234 4.294 4.527 0.002 0.000 0.301 324 F C 2.033 177.875 175.800 0.070 0.000 1.079 324 F CA 1.521 59.581 58.000 0.099 0.000 1.303 324 F CB -0.461 38.578 39.000 0.065 0.000 1.024 324 F HN -0.066 nan 8.300 nan 0.000 0.494 325 I N -0.543 120.036 120.570 0.015 0.000 2.703 325 I HA -0.036 4.135 4.170 0.002 0.000 0.259 325 I C 2.532 178.593 176.117 -0.094 0.000 1.151 325 I CA 0.781 62.026 61.300 -0.091 0.000 1.470 325 I CB -0.803 37.243 38.000 0.077 0.000 1.112 325 I HN 0.151 nan 8.210 nan 0.000 0.437 326 A N 1.056 123.861 122.820 -0.024 0.000 2.015 326 A HA -0.171 4.150 4.320 0.002 0.000 0.219 326 A C 1.964 179.470 177.584 -0.130 0.000 1.163 326 A CA 1.637 53.639 52.037 -0.060 0.000 0.646 326 A CB -0.771 18.208 19.000 -0.036 0.000 0.806 326 A HN 0.480 nan 8.150 nan 0.000 0.448 327 N N -0.161 118.445 118.700 -0.157 0.000 2.197 327 N HA 0.022 4.763 4.740 0.002 0.000 0.184 327 N C 1.730 177.122 175.510 -0.197 0.000 1.030 327 N CA 0.794 53.741 53.050 -0.172 0.000 0.851 327 N CB -0.164 38.240 38.487 -0.139 0.000 1.003 327 N HN 0.421 nan 8.380 nan 0.000 0.430 328 A N 0.583 123.216 122.820 -0.311 0.000 2.239 328 A HA 0.026 4.347 4.320 0.002 0.000 0.209 328 A C 1.623 179.101 177.584 -0.177 0.000 1.171 328 A CA 0.612 52.477 52.037 -0.288 0.000 0.768 328 A CB -0.050 18.666 19.000 -0.473 0.000 0.790 328 A HN 0.210 nan 8.150 nan 0.000 0.478 329 L N -2.450 118.687 121.223 -0.144 0.000 2.577 329 L HA 0.275 4.617 4.340 0.002 0.000 0.225 329 L C 1.525 178.347 176.870 -0.079 0.000 1.053 329 L CA 1.836 56.620 54.840 -0.094 0.000 0.866 329 L CB -0.510 41.504 42.059 -0.074 0.000 1.132 329 L HN 0.654 nan 8.230 nan 0.000 0.486 330 G N 0.019 108.765 108.800 -0.090 0.000 2.131 330 G HA2 -0.192 3.770 3.960 0.002 0.000 0.201 330 G HA3 -0.192 3.770 3.960 0.002 0.000 0.201 330 G C 0.422 175.278 174.900 -0.074 0.000 1.000 330 G CA 0.413 45.465 45.100 -0.079 0.000 0.680 330 G HN 0.646 nan 8.290 nan 0.000 0.514 331 S N -0.725 114.926 115.700 -0.081 0.000 2.537 331 S HA 0.698 5.169 4.470 0.002 0.000 0.275 331 S C 0.942 175.480 174.600 -0.104 0.000 1.272 331 S CA 0.890 59.047 58.200 -0.073 0.000 1.050 331 S CB 0.275 63.442 63.200 -0.055 0.000 0.961 331 S HN 1.915 nan 8.310 nan 0.000 0.496 332 H N 1.028 120.044 119.070 -0.089 0.000 2.574 332 H HA 0.512 5.070 4.556 0.002 0.000 0.277 332 H C 1.698 176.939 175.328 -0.146 0.000 1.058 332 H CA 0.964 56.947 56.048 -0.109 0.000 1.171 332 H CB -1.751 27.968 29.762 -0.072 0.000 1.304 332 H HN 2.412 nan 8.280 nan 0.000 0.620 333 L N -1.188 119.938 121.223 -0.162 0.000 4.001 333 L HA -0.231 4.111 4.340 0.002 0.000 0.413 333 L C 1.520 178.384 176.870 -0.011 0.000 1.185 333 L CA 1.604 56.347 54.840 -0.161 0.000 0.963 333 L CB -3.321 38.377 42.059 -0.602 0.000 1.976 333 L HN 1.340 nan 8.230 nan 0.000 0.939 334 T N -2.498 112.048 114.554 -0.014 0.000 3.398 334 T HA 0.206 4.557 4.350 0.002 0.000 0.408 334 T C 1.542 176.255 174.700 0.022 0.000 0.769 334 T CA 0.889 62.993 62.100 0.008 0.000 2.018 334 T CB -2.614 66.268 68.868 0.024 0.000 1.703 334 T HN 2.625 nan 8.240 nan 0.000 0.639 335 V N -0.115 119.800 119.914 0.002 0.000 2.923 335 V HA 0.225 4.346 4.120 0.002 0.000 0.286 335 V C 1.883 177.992 176.094 0.024 0.000 1.376 335 V CA 1.412 63.720 62.300 0.014 0.000 1.423 335 V CB -0.801 31.017 31.823 -0.008 0.000 0.865 335 V HN 1.788 nan 8.190 nan 0.000 0.514 336 G N 1.414 110.235 108.800 0.036 0.000 2.708 336 G HA2 -0.139 3.822 3.960 0.002 0.000 0.229 336 G HA3 -0.139 3.822 3.960 0.002 0.000 0.229 336 G C 0.943 175.861 174.900 0.028 0.000 1.236 336 G CA 1.413 46.529 45.100 0.026 0.000 0.749 336 G HN 2.479 nan 8.290 nan 0.000 0.515 337 Q N 0.894 120.713 119.800 0.031 0.000 2.294 337 Q HA 0.577 4.919 4.340 0.002 0.000 0.256 337 Q C 1.703 177.731 176.000 0.047 0.000 0.907 337 Q CA 1.317 57.138 55.803 0.030 0.000 0.954 337 Q CB -0.744 28.008 28.738 0.022 0.000 1.102 337 Q HN 1.066 nan 8.270 nan 0.000 0.429 338 Q N -1.315 118.523 119.800 0.064 0.000 2.219 338 Q HA 0.255 4.597 4.340 0.002 0.000 0.209 338 Q C 1.119 177.132 176.000 0.022 0.000 0.854 338 Q CA -0.311 55.544 55.803 0.086 0.000 0.960 338 Q CB 0.193 29.050 28.738 0.200 0.000 1.116 338 Q HN 0.496 nan 8.270 nan 0.000 0.500 339 L N 0.802 122.033 121.223 0.013 0.000 2.395 339 L HA -0.017 4.325 4.340 0.002 0.000 0.218 339 L C 1.525 178.390 176.870 -0.009 0.000 1.130 339 L CA 1.058 55.894 54.840 -0.008 0.000 0.826 339 L CB -0.241 41.816 42.059 -0.003 0.000 0.941 339 L HN 0.330 nan 8.230 nan 0.000 0.451 340 T N 0.394 114.949 114.554 0.002 0.000 2.737 340 T HA -0.110 4.241 4.350 0.002 0.000 0.265 340 T C 1.960 176.655 174.700 -0.009 0.000 1.038 340 T CA 1.111 63.212 62.100 0.002 0.000 1.144 340 T CB -0.052 68.823 68.868 0.012 0.000 0.866 340 T HN 0.176 nan 8.240 nan 0.000 0.434 341 I N 0.951 121.512 120.570 -0.015 0.000 2.118 341 I HA -0.187 3.984 4.170 0.002 0.000 0.241 341 I C 2.489 178.571 176.117 -0.058 0.000 1.070 341 I CA 0.960 62.233 61.300 -0.045 0.000 1.327 341 I CB -0.785 37.162 38.000 -0.088 0.000 1.034 341 I HN 0.048 nan 8.210 nan 0.000 0.405 342 V N 0.748 120.622 119.914 -0.066 0.000 2.317 342 V HA -0.312 3.809 4.120 0.002 0.000 0.251 342 V C 2.368 178.441 176.094 -0.036 0.000 1.065 342 V CA 2.252 64.514 62.300 -0.063 0.000 1.049 342 V CB -0.507 31.279 31.823 -0.062 0.000 0.651 342 V HN 0.374 nan 8.190 nan 0.000 0.450 343 L N -0.738 120.472 121.223 -0.022 0.000 2.034 343 L HA -0.079 4.263 4.340 0.002 0.000 0.203 343 L C 2.570 179.436 176.870 -0.006 0.000 1.074 343 L CA 2.375 57.210 54.840 -0.009 0.000 0.748 343 L CB -0.685 41.373 42.059 -0.003 0.000 0.905 343 L HN 0.315 nan 8.230 nan 0.000 0.439 344 T N 0.072 114.622 114.554 -0.007 0.000 2.803 344 T HA -0.173 4.179 4.350 0.002 0.000 0.269 344 T C 1.822 176.519 174.700 -0.004 0.000 1.052 344 T CA 1.215 63.314 62.100 -0.003 0.000 1.136 344 T CB -0.502 68.365 68.868 -0.002 0.000 0.864 344 T HN 0.498 nan 8.240 nan 0.000 0.467 345 A N 1.003 123.814 122.820 -0.015 0.000 1.930 345 A HA 0.236 4.557 4.320 0.002 0.000 0.217 345 A C 2.675 180.257 177.584 -0.002 0.000 1.175 345 A CA 1.479 53.508 52.037 -0.013 0.000 0.627 345 A CB -1.148 17.830 19.000 -0.036 0.000 0.815 345 A HN 0.482 nan 8.150 nan 0.000 0.443 346 V N -0.915 118.997 119.914 -0.003 0.000 2.515 346 V HA -0.074 4.048 4.120 0.002 0.000 0.250 346 V C 2.312 178.411 176.094 0.009 0.000 1.058 346 V CA 2.001 64.304 62.300 0.005 0.000 1.064 346 V CB -0.505 31.322 31.823 0.007 0.000 0.675 346 V HN 0.358 nan 8.190 nan 0.000 0.461 347 L N 0.009 121.238 121.223 0.009 0.000 2.179 347 L HA 0.103 4.444 4.340 0.002 0.000 0.208 347 L C 2.688 179.566 176.870 0.013 0.000 1.096 347 L CA 2.130 56.977 54.840 0.012 0.000 0.779 347 L CB -0.853 41.213 42.059 0.011 0.000 0.922 347 L HN 0.478 nan 8.230 nan 0.000 0.443 348 A N -1.808 121.021 122.820 0.014 0.000 2.081 348 A HA 0.002 4.324 4.320 0.002 0.000 0.214 348 A C 2.344 179.941 177.584 0.022 0.000 1.158 348 A CA 0.880 52.929 52.037 0.020 0.000 0.724 348 A CB -0.115 18.901 19.000 0.027 0.000 0.826 348 A HN 0.377 nan 8.150 nan 0.000 0.463 349 S N 0.861 116.570 115.700 0.017 0.000 2.365 349 S HA -0.223 4.248 4.470 0.002 0.000 0.221 349 S C 1.766 176.364 174.600 -0.004 0.000 1.037 349 S CA 1.728 59.935 58.200 0.011 0.000 1.060 349 S CB -0.676 62.525 63.200 0.002 0.000 0.974 349 S HN 0.550 nan 8.310 nan 0.000 0.427 350 I N 1.947 122.512 120.570 -0.008 0.000 2.109 350 I HA -0.313 3.858 4.170 0.002 0.000 0.233 350 I C 2.822 178.936 176.117 -0.005 0.000 1.005 350 I CA 1.647 62.940 61.300 -0.012 0.000 1.294 350 I CB -1.359 36.644 38.000 0.004 0.000 1.005 350 I HN 0.442 nan 8.210 nan 0.000 0.392 351 G N 0.013 108.817 108.800 0.007 0.000 2.547 351 G HA2 -0.238 3.724 3.960 0.002 0.000 0.221 351 G HA3 -0.238 3.724 3.960 0.002 0.000 0.221 351 G C 0.863 175.770 174.900 0.011 0.000 1.140 351 G CA 1.262 46.370 45.100 0.012 0.000 0.760 351 G HN 0.410 nan 8.290 nan 0.000 0.583 352 T N 1.523 116.084 114.554 0.013 0.000 2.905 352 T HA 0.420 4.771 4.350 0.002 0.000 0.299 352 T C 0.357 175.056 174.700 -0.002 0.000 1.024 352 T CA 0.392 62.500 62.100 0.013 0.000 1.151 352 T CB 1.105 69.986 68.868 0.021 0.000 0.987 352 T HN 0.479 nan 8.240 nan 0.000 0.535 353 A N 2.655 125.473 122.820 -0.002 0.000 2.292 353 A HA 0.648 4.970 4.320 0.002 0.000 0.319 353 A C 1.326 178.899 177.584 -0.017 0.000 1.206 353 A CA -0.602 51.429 52.037 -0.009 0.000 0.835 353 A CB 0.754 19.751 19.000 -0.004 0.000 1.164 353 A HN 0.971 nan 8.150 nan 0.000 0.505 354 G N 1.134 109.920 108.800 -0.023 0.000 3.270 354 G HA2 0.374 4.335 3.960 0.002 0.000 0.207 354 G HA3 0.374 4.335 3.960 0.002 0.000 0.207 354 G C 0.513 175.393 174.900 -0.034 0.000 1.249 354 G CA 0.822 45.903 45.100 -0.031 0.000 1.214 354 G HN 1.344 nan 8.290 nan 0.000 0.502 355 V N -0.967 118.929 119.914 -0.030 0.000 3.083 355 V HA 0.452 4.573 4.120 0.002 0.000 0.306 355 V C 0.036 176.105 176.094 -0.042 0.000 1.077 355 V CA -1.522 60.758 62.300 -0.033 0.000 1.073 355 V CB 0.531 32.341 31.823 -0.022 0.000 1.081 355 V HN 0.138 nan 8.190 nan 0.000 0.474 356 P HA -0.215 nan 4.420 nan 0.000 0.223 356 P C 0.843 178.109 177.300 -0.057 0.000 1.073 356 P CA 2.644 65.714 63.100 -0.050 0.000 1.008 356 P CB 0.027 31.704 31.700 -0.038 0.000 0.760 357 G N -3.071 105.701 108.800 -0.045 0.000 4.412 357 G HA2 0.456 4.417 3.960 0.002 0.000 0.262 357 G HA3 0.456 4.417 3.960 0.002 0.000 0.262 357 G C 0.078 174.957 174.900 -0.035 0.000 1.142 357 G CA 0.440 45.504 45.100 -0.059 0.000 0.783 357 G HN 0.404 nan 8.290 nan 0.000 0.533 358 A N -0.096 122.711 122.820 -0.022 0.000 2.545 358 A HA 0.593 4.914 4.320 0.002 0.000 0.277 358 A C 1.922 179.526 177.584 0.033 0.000 1.301 358 A CA 0.807 52.852 52.037 0.014 0.000 0.935 358 A CB 0.158 19.168 19.000 0.017 0.000 1.093 358 A HN 0.652 nan 8.150 nan 0.000 0.519 359 G N -0.174 108.632 108.800 0.011 0.000 2.396 359 G HA2 0.111 4.073 3.960 0.002 0.000 0.214 359 G HA3 0.111 4.073 3.960 0.002 0.000 0.214 359 G C 1.572 176.593 174.900 0.203 0.000 1.166 359 G CA 1.009 46.152 45.100 0.071 0.000 0.793 359 G HN 0.659 nan 8.290 nan 0.000 0.533 360 A N 0.540 123.472 122.820 0.187 0.000 2.015 360 A HA 0.154 4.476 4.320 0.002 0.000 0.219 360 A C 2.331 180.111 177.584 0.327 0.000 1.163 360 A CA 0.926 53.146 52.037 0.305 0.000 0.646 360 A CB -0.239 18.856 19.000 0.160 0.000 0.806 360 A HN 0.388 nan 8.150 nan 0.000 0.448 361 I N -1.821 118.878 120.570 0.215 0.000 2.162 361 I HA -0.159 4.013 4.170 0.002 0.000 0.238 361 I C 2.316 178.514 176.117 0.136 0.000 1.076 361 I CA 1.337 62.753 61.300 0.194 0.000 1.353 361 I CB -0.311 37.764 38.000 0.126 0.000 1.063 361 I HN 0.251 nan 8.210 nan 0.000 0.408 362 M N 0.977 120.642 119.600 0.108 0.000 2.763 362 M HA -0.100 4.382 4.480 0.002 0.000 0.244 362 M C 1.588 177.940 176.300 0.087 0.000 1.065 362 M CA 0.989 56.337 55.300 0.079 0.000 1.070 362 M CB -0.397 32.240 32.600 0.063 0.000 1.494 362 M HN 0.219 nan 8.290 nan 0.000 0.546 363 L N -0.257 121.043 121.223 0.129 0.000 2.131 363 L HA 0.124 4.466 4.340 0.002 0.000 0.206 363 L C 2.188 179.085 176.870 0.045 0.000 1.087 363 L CA 1.873 56.783 54.840 0.116 0.000 0.767 363 L CB -1.075 41.111 42.059 0.210 0.000 0.917 363 L HN 0.235 nan 8.230 nan 0.000 0.441 364 A N -0.161 122.661 122.820 0.003 0.000 1.948 364 A HA -0.301 4.021 4.320 0.002 0.000 0.220 364 A C 2.301 179.870 177.584 -0.025 0.000 1.177 364 A CA 2.475 54.476 52.037 -0.060 0.000 0.636 364 A CB -0.689 18.249 19.000 -0.103 0.000 0.815 364 A HN 0.587 nan 8.150 nan 0.000 0.449 365 M N -1.484 118.115 119.600 -0.002 0.000 2.108 365 M HA -0.146 4.336 4.480 0.002 0.000 0.261 365 M C 2.177 178.478 176.300 0.001 0.000 1.066 365 M CA 1.829 57.131 55.300 0.003 0.000 1.107 365 M CB -0.352 32.255 32.600 0.012 0.000 1.356 365 M HN 0.320 nan 8.290 nan 0.000 0.406 366 V N 0.270 120.187 119.914 0.005 0.000 2.453 366 V HA -0.190 3.931 4.120 0.002 0.000 0.247 366 V C 2.064 178.158 176.094 0.000 0.000 1.048 366 V CA 1.384 63.684 62.300 0.000 0.000 1.049 366 V CB -0.174 31.646 31.823 -0.005 0.000 0.672 366 V HN 0.414 nan 8.190 nan 0.000 0.457 367 L N 0.095 121.317 121.223 -0.002 0.000 1.970 367 L HA -0.225 4.116 4.340 0.002 0.000 0.212 367 L C 2.849 179.716 176.870 -0.006 0.000 1.071 367 L CA 2.549 57.388 54.840 -0.002 0.000 0.751 367 L CB -1.115 40.929 42.059 -0.025 0.000 0.889 367 L HN 0.655 nan 8.230 nan 0.000 0.432 368 H N -1.471 117.589 119.070 -0.017 0.000 2.521 368 H HA 0.074 4.631 4.556 0.002 0.000 0.286 368 H C 2.269 177.595 175.328 -0.003 0.000 1.034 368 H CA 1.496 57.536 56.048 -0.014 0.000 1.278 368 H CB -0.658 29.093 29.762 -0.019 0.000 1.386 368 H HN 0.604 nan 8.280 nan 0.000 0.567 369 S N 0.223 115.924 115.700 0.001 0.000 2.428 369 S HA 0.262 4.733 4.470 0.002 0.000 0.230 369 S C 2.474 177.080 174.600 0.011 0.000 1.014 369 S CA 1.485 59.688 58.200 0.005 0.000 0.957 369 S CB -0.608 62.594 63.200 0.004 0.000 0.784 369 S HN 1.053 nan 8.310 nan 0.000 0.499 370 V N -0.542 119.382 119.914 0.016 0.000 3.406 370 V HA 0.488 4.609 4.120 0.002 0.000 0.263 370 V C 1.829 177.937 176.094 0.023 0.000 1.172 370 V CA 1.470 63.789 62.300 0.031 0.000 1.140 370 V CB -0.730 31.124 31.823 0.053 0.000 0.784 370 V HN 1.036 nan 8.190 nan 0.000 0.467 371 G N -0.123 108.683 108.800 0.011 0.000 2.352 371 G HA2 -0.117 3.845 3.960 0.002 0.000 0.204 371 G HA3 -0.117 3.845 3.960 0.002 0.000 0.204 371 G C 0.243 175.141 174.900 -0.003 0.000 1.004 371 G CA -0.136 44.966 45.100 0.003 0.000 0.648 371 G HN 0.938 nan 8.290 nan 0.000 0.491 372 L N 1.548 122.770 121.223 -0.001 0.000 2.312 372 L HA 0.556 4.898 4.340 0.002 0.000 0.287 372 L C -2.465 174.391 176.870 -0.023 0.000 1.091 372 L CA -2.004 52.830 54.840 -0.010 0.000 0.846 372 L CB 0.399 42.457 42.059 -0.002 0.000 1.219 372 L HN -0.097 nan 8.230 nan 0.000 0.439 373 P HA 0.111 nan 4.420 nan 0.000 0.279 373 P C 0.246 177.506 177.300 -0.067 0.000 1.239 373 P CA -0.587 62.487 63.100 -0.043 0.000 0.789 373 P CB 1.240 32.922 31.700 -0.030 0.000 0.933 374 L N 2.415 123.575 121.223 -0.104 0.000 2.711 374 L HA -0.009 4.333 4.340 0.002 0.000 0.242 374 L C 1.173 177.977 176.870 -0.110 0.000 1.153 374 L CA 1.554 56.297 54.840 -0.161 0.000 0.898 374 L CB -1.341 40.553 42.059 -0.274 0.000 1.044 374 L HN 0.389 nan 8.230 nan 0.000 0.437 375 T N -4.765 109.748 114.554 -0.067 0.000 3.046 375 T HA 0.139 4.490 4.350 0.002 0.000 0.242 375 T C 0.954 175.629 174.700 -0.041 0.000 1.018 375 T CA 0.436 62.507 62.100 -0.049 0.000 1.131 375 T CB -0.721 68.132 68.868 -0.024 0.000 0.904 375 T HN 0.369 nan 8.240 nan 0.000 0.459 376 D N 3.567 123.946 120.400 -0.034 0.000 2.346 376 D HA 0.319 4.961 4.640 0.002 0.000 0.267 376 D C -1.378 174.907 176.300 -0.025 0.000 1.320 376 D CA -1.514 52.470 54.000 -0.026 0.000 0.951 376 D CB -0.589 40.198 40.800 -0.022 0.000 1.079 376 D HN 0.125 nan 8.370 nan 0.000 0.509 377 P HA -0.285 nan 4.420 nan 0.000 0.222 377 P C 0.920 178.214 177.300 -0.010 0.000 1.152 377 P CA 1.515 64.603 63.100 -0.021 0.000 0.838 377 P CB 0.102 31.789 31.700 -0.020 0.000 0.771 378 N N -1.399 117.293 118.700 -0.013 0.000 2.135 378 N HA -0.084 4.657 4.740 0.002 0.000 0.186 378 N C 1.515 177.024 175.510 -0.003 0.000 1.027 378 N CA 0.836 53.878 53.050 -0.013 0.000 0.849 378 N CB -0.377 38.096 38.487 -0.023 0.000 1.002 378 N HN -0.027 nan 8.380 nan 0.000 0.425 379 V N 1.585 121.497 119.914 -0.004 0.000 2.358 379 V HA -0.178 3.944 4.120 0.002 0.000 0.246 379 V C 2.421 178.547 176.094 0.055 0.000 1.047 379 V CA 1.760 64.069 62.300 0.014 0.000 1.035 379 V CB -0.932 30.884 31.823 -0.012 0.000 0.658 379 V HN 0.304 nan 8.190 nan 0.000 0.452 380 A N 0.530 123.365 122.820 0.024 0.000 1.859 380 A HA -0.241 4.080 4.320 0.002 0.000 0.217 380 A C 2.385 180.037 177.584 0.114 0.000 1.198 380 A CA 2.595 54.663 52.037 0.052 0.000 0.629 380 A CB -1.012 17.985 19.000 -0.005 0.000 0.830 380 A HN 0.624 nan 8.150 nan 0.000 0.446 381 A N -0.931 121.928 122.820 0.065 0.000 2.121 381 A HA 0.300 4.622 4.320 0.002 0.000 0.218 381 A C 2.326 179.968 177.584 0.097 0.000 1.154 381 A CA 1.755 53.830 52.037 0.064 0.000 0.679 381 A CB -0.709 18.308 19.000 0.028 0.000 0.795 381 A HN 0.983 nan 8.150 nan 0.000 0.458 382 A N -1.098 121.792 122.820 0.117 0.000 1.843 382 A HA 0.009 4.331 4.320 0.002 0.000 0.213 382 A C 2.060 179.829 177.584 0.309 0.000 1.202 382 A CA 1.382 53.517 52.037 0.162 0.000 0.607 382 A CB -0.953 18.084 19.000 0.062 0.000 0.847 382 A HN 0.637 nan 8.150 nan 0.000 0.445 383 Y N 1.093 121.473 120.300 0.133 0.000 2.102 383 Y HA -0.269 4.282 4.550 0.003 0.000 0.280 383 Y C 2.611 178.565 175.900 0.091 0.000 1.178 383 Y CA 1.642 59.815 58.100 0.121 0.000 1.146 383 Y CB -0.687 37.814 38.460 0.068 0.000 0.968 383 Y HN 0.312 nan 8.280 nan 0.000 0.504 384 A N 0.044 122.926 122.820 0.103 0.000 2.042 384 A HA -0.280 4.041 4.320 0.002 0.000 0.222 384 A C 2.422 179.965 177.584 -0.069 0.000 1.167 384 A CA 2.168 54.189 52.037 -0.025 0.000 0.649 384 A CB -0.824 18.198 19.000 0.036 0.000 0.809 384 A HN 0.678 nan 8.150 nan 0.000 0.457 385 M N -1.239 118.363 119.600 0.002 0.000 2.248 385 M HA 0.000 4.482 4.480 0.002 0.000 0.265 385 M C 1.810 178.054 176.300 -0.093 0.000 1.079 385 M CA 0.872 56.165 55.300 -0.012 0.000 1.150 385 M CB -0.105 32.557 32.600 0.105 0.000 1.366 385 M HN 0.318 nan 8.290 nan 0.000 0.433 386 I N 0.611 121.112 120.570 -0.114 0.000 2.163 386 I HA -0.285 3.886 4.170 0.002 0.000 0.243 386 I C 2.196 178.206 176.117 -0.179 0.000 1.085 386 I CA 1.616 62.800 61.300 -0.194 0.000 1.347 386 I CB -1.039 36.870 38.000 -0.153 0.000 1.044 386 I HN 0.306 nan 8.210 nan 0.000 0.408 387 L N 0.290 121.355 121.223 -0.263 0.000 2.633 387 L HA -0.061 4.281 4.340 0.002 0.000 0.235 387 L C 2.131 178.898 176.870 -0.171 0.000 1.163 387 L CA 0.751 55.435 54.840 -0.260 0.000 0.859 387 L CB -0.371 41.444 42.059 -0.407 0.000 0.973 387 L HN 0.227 nan 8.230 nan 0.000 0.451 388 G N 0.081 108.785 108.800 -0.159 0.000 2.492 388 G HA2 -0.051 3.910 3.960 0.002 0.000 0.214 388 G HA3 -0.051 3.910 3.960 0.002 0.000 0.214 388 G C 1.090 175.906 174.900 -0.139 0.000 1.147 388 G CA 0.348 45.351 45.100 -0.163 0.000 0.809 388 G HN 0.504 nan 8.290 nan 0.000 0.533 389 I N -1.735 118.765 120.570 -0.117 0.000 3.731 389 I HA 0.481 4.653 4.170 0.002 0.000 0.341 389 I C 0.789 176.856 176.117 -0.084 0.000 1.532 389 I CA -0.215 61.034 61.300 -0.085 0.000 1.163 389 I CB 0.866 38.821 38.000 -0.074 0.000 1.339 389 I HN -0.147 nan 8.210 nan 0.000 0.449 390 D N 2.050 122.391 120.400 -0.098 0.000 2.120 390 D HA -0.022 4.620 4.640 0.002 0.000 0.202 390 D C 2.421 178.649 176.300 -0.119 0.000 0.972 390 D CA 1.481 55.413 54.000 -0.114 0.000 0.837 390 D CB 0.338 41.066 40.800 -0.122 0.000 0.989 390 D HN 0.421 nan 8.370 nan 0.000 0.469 391 A N 0.751 123.516 122.820 -0.092 0.000 1.927 391 A HA -0.216 4.105 4.320 0.002 0.000 0.220 391 A C 2.049 179.566 177.584 -0.111 0.000 1.185 391 A CA 1.274 53.259 52.037 -0.087 0.000 0.639 391 A CB -0.741 18.225 19.000 -0.057 0.000 0.820 391 A HN 0.301 nan 8.150 nan 0.000 0.451 392 I N -0.394 120.125 120.570 -0.085 0.000 2.113 392 I HA -0.207 3.964 4.170 0.002 0.000 0.238 392 I C 2.558 178.671 176.117 -0.007 0.000 1.070 392 I CA 1.093 62.363 61.300 -0.051 0.000 1.332 392 I CB -1.550 36.426 38.000 -0.039 0.000 1.044 392 I HN 0.301 nan 8.210 nan 0.000 0.402 393 L N 0.187 121.390 121.223 -0.033 0.000 2.079 393 L HA -0.261 4.081 4.340 0.002 0.000 0.210 393 L C 2.422 179.180 176.870 -0.186 0.000 1.081 393 L CA 1.553 56.369 54.840 -0.041 0.000 0.752 393 L CB -0.437 41.579 42.059 -0.071 0.000 0.896 393 L HN 0.363 nan 8.230 nan 0.000 0.433 394 D N -0.192 120.058 120.400 -0.249 0.000 2.084 394 D HA -0.208 4.433 4.640 0.002 0.000 0.196 394 D C 2.333 178.474 176.300 -0.266 0.000 0.985 394 D CA 1.250 55.077 54.000 -0.289 0.000 0.826 394 D CB 0.053 40.709 40.800 -0.241 0.000 0.978 394 D HN 0.213 nan 8.370 nan 0.000 0.456 395 M N 0.409 119.816 119.600 -0.321 0.000 2.147 395 M HA -0.243 4.238 4.480 0.002 0.000 0.253 395 M C 2.333 178.318 176.300 -0.525 0.000 1.075 395 M CA 2.208 57.142 55.300 -0.609 0.000 1.085 395 M CB -0.878 31.150 32.600 -0.955 0.000 1.305 395 M HN 0.110 nan 8.290 nan 0.000 0.409 396 G N 0.575 109.214 108.800 -0.270 0.000 2.433 396 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 396 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 396 G C 1.370 176.183 174.900 -0.144 0.000 1.186 396 G CA 1.185 46.175 45.100 -0.183 0.000 0.779 396 G HN 0.598 nan 8.290 nan 0.000 0.543 397 R N -0.332 120.066 120.500 -0.170 0.000 2.148 397 R HA 0.165 4.507 4.340 0.002 0.000 0.227 397 R C 2.523 178.790 176.300 -0.055 0.000 1.103 397 R CA 1.815 57.857 56.100 -0.096 0.000 0.983 397 R CB -1.418 28.822 30.300 -0.100 0.000 0.874 397 R HN 0.294 nan 8.270 nan 0.000 0.451 398 T N 0.705 115.209 114.554 -0.084 0.000 2.881 398 T HA -0.034 4.318 4.350 0.002 0.000 0.270 398 T C 1.884 176.595 174.700 0.019 0.000 1.068 398 T CA 1.409 63.478 62.100 -0.051 0.000 1.131 398 T CB -0.208 68.606 68.868 -0.089 0.000 0.871 398 T HN 0.147 nan 8.240 nan 0.000 0.479 399 M N 0.530 120.173 119.600 0.073 0.000 2.074 399 M HA -0.047 4.434 4.480 0.002 0.000 0.258 399 M C 2.529 178.891 176.300 0.102 0.000 1.083 399 M CA 1.115 56.495 55.300 0.133 0.000 1.128 399 M CB -0.344 32.394 32.600 0.229 0.000 1.301 399 M HN 0.209 nan 8.290 nan 0.000 0.417 400 V N 1.536 121.517 119.914 0.110 0.000 2.511 400 V HA -0.320 3.801 4.120 0.002 0.000 0.257 400 V C 1.810 178.003 176.094 0.166 0.000 1.088 400 V CA 1.826 64.234 62.300 0.180 0.000 1.098 400 V CB -1.273 30.635 31.823 0.140 0.000 0.674 400 V HN 0.483 nan 8.190 nan 0.000 0.470 401 N N -0.248 118.503 118.700 0.085 0.000 2.173 401 N HA -0.068 4.674 4.740 0.002 0.000 0.184 401 N C 1.687 177.216 175.510 0.032 0.000 1.025 401 N CA 1.302 54.382 53.050 0.049 0.000 0.852 401 N CB -0.358 38.136 38.487 0.010 0.000 0.998 401 N HN 0.359 nan 8.380 nan 0.000 0.427 402 V N 0.465 120.398 119.914 0.032 0.000 2.323 402 V HA -0.151 3.970 4.120 0.002 0.000 0.244 402 V C 2.128 178.233 176.094 0.019 0.000 1.041 402 V CA 1.660 63.976 62.300 0.026 0.000 1.025 402 V CB -1.033 30.808 31.823 0.031 0.000 0.656 402 V HN 0.296 nan 8.190 nan 0.000 0.451 403 T N 0.962 115.523 114.554 0.011 0.000 2.597 403 T HA -0.244 4.107 4.350 0.002 0.000 0.267 403 T C 1.905 176.512 174.700 -0.154 0.000 1.053 403 T CA 2.068 64.144 62.100 -0.040 0.000 1.165 403 T CB -0.917 67.948 68.868 -0.004 0.000 0.863 403 T HN 0.635 nan 8.240 nan 0.000 0.427 404 G N 1.230 109.883 108.800 -0.244 0.000 2.499 404 G HA2 -0.235 3.726 3.960 0.002 0.000 0.221 404 G HA3 -0.235 3.726 3.960 0.002 0.000 0.221 404 G C 1.249 176.248 174.900 0.165 0.000 1.109 404 G CA 1.056 46.009 45.100 -0.244 0.000 0.749 404 G HN 0.439 nan 8.290 nan 0.000 0.568 405 D N 0.039 120.530 120.400 0.153 0.000 2.194 405 D HA 0.027 4.669 4.640 0.002 0.000 0.204 405 D C 2.581 179.002 176.300 0.201 0.000 0.964 405 D CA 0.168 54.331 54.000 0.271 0.000 0.846 405 D CB -0.003 40.881 40.800 0.140 0.000 0.962 405 D HN 0.292 nan 8.370 nan 0.000 0.490 406 L N 0.672 121.970 121.223 0.124 0.000 2.044 406 L HA -0.133 4.208 4.340 0.002 0.000 0.205 406 L C 2.461 179.475 176.870 0.239 0.000 1.075 406 L CA 1.071 55.988 54.840 0.127 0.000 0.747 406 L CB -0.487 41.582 42.059 0.016 0.000 0.903 406 L HN 0.004 nan 8.230 nan 0.000 0.435 407 T N -0.487 114.239 114.554 0.287 0.000 2.624 407 T HA -0.223 4.128 4.350 0.002 0.000 0.268 407 T C 1.600 176.177 174.700 -0.206 0.000 1.041 407 T CA 1.664 63.812 62.100 0.079 0.000 1.159 407 T CB -0.689 68.127 68.868 -0.086 0.000 0.863 407 T HN 0.572 nan 8.240 nan 0.000 0.434 408 G N -0.049 108.510 108.800 -0.401 0.000 2.598 408 G HA2 -0.081 3.880 3.960 0.002 0.000 0.215 408 G HA3 -0.081 3.880 3.960 0.002 0.000 0.215 408 G C 1.510 176.031 174.900 -0.631 0.000 1.131 408 G CA 0.992 45.336 45.100 -1.260 0.000 0.785 408 G HN 0.458 nan 8.290 nan 0.000 0.539 409 T N 0.681 115.087 114.554 -0.248 0.000 3.035 409 T HA 0.251 4.602 4.350 0.002 0.000 0.259 409 T C 2.709 177.357 174.700 -0.087 0.000 1.078 409 T CA 0.806 62.835 62.100 -0.118 0.000 1.132 409 T CB 0.084 68.964 68.868 0.020 0.000 0.900 409 T HN 0.306 nan 8.240 nan 0.000 0.480 410 A N 1.357 124.145 122.820 -0.053 0.000 2.016 410 A HA 0.079 4.401 4.320 0.002 0.000 0.217 410 A C 2.020 179.517 177.584 -0.145 0.000 1.162 410 A CA 0.733 52.766 52.037 -0.008 0.000 0.662 410 A CB -0.387 18.716 19.000 0.173 0.000 0.812 410 A HN 0.333 nan 8.150 nan 0.000 0.450 411 I N 0.184 120.571 120.570 -0.306 0.000 2.141 411 I HA -0.130 4.042 4.170 0.002 0.000 0.236 411 I C 2.259 178.145 176.117 -0.385 0.000 1.071 411 I CA 1.191 62.217 61.300 -0.456 0.000 1.345 411 I CB -1.545 36.044 38.000 -0.685 0.000 1.066 411 I HN 0.129 nan 8.210 nan 0.000 0.406 412 V N 1.607 121.308 119.914 -0.355 0.000 3.330 412 V HA -0.097 4.024 4.120 0.002 0.000 0.273 412 V C 2.551 178.569 176.094 -0.127 0.000 1.179 412 V CA 1.026 63.187 62.300 -0.232 0.000 1.174 412 V CB -1.744 29.952 31.823 -0.212 0.000 0.794 412 V HN 0.391 nan 8.190 nan 0.000 0.527 413 A N 0.476 123.229 122.820 -0.111 0.000 1.832 413 A HA -0.140 4.182 4.320 0.002 0.000 0.214 413 A C 2.358 179.919 177.584 -0.038 0.000 1.204 413 A CA 1.714 53.725 52.037 -0.044 0.000 0.606 413 A CB -0.419 18.570 19.000 -0.019 0.000 0.849 413 A HN 0.418 nan 8.150 nan 0.000 0.445 414 K N -0.845 119.526 120.400 -0.047 0.000 2.026 414 K HA -0.111 4.211 4.320 0.002 0.000 0.208 414 K C 2.165 178.759 176.600 -0.010 0.000 1.048 414 K CA 1.805 58.083 56.287 -0.015 0.000 0.929 414 K CB -0.430 32.077 32.500 0.011 0.000 0.713 414 K HN 0.572 nan 8.250 nan 0.000 0.439 415 T N 0.923 115.449 114.554 -0.046 0.000 2.452 415 T HA -0.252 4.099 4.350 0.002 0.000 0.251 415 T C 1.720 176.415 174.700 -0.009 0.000 1.232 415 T CA 1.993 64.079 62.100 -0.023 0.000 1.226 415 T CB -0.490 68.325 68.868 -0.089 0.000 0.864 415 T HN 0.331 nan 8.240 nan 0.000 0.399 416 E N 1.342 121.528 120.200 -0.024 0.000 2.017 416 E HA 0.135 4.487 4.350 0.002 0.000 0.193 416 E C 0.827 177.425 176.600 -0.004 0.000 0.997 416 E CA 1.406 57.800 56.400 -0.009 0.000 0.804 416 E CB -0.458 29.236 29.700 -0.010 0.000 0.757 416 E HN 0.654 nan 8.360 nan 0.000 0.448 417 G N 0.000 108.797 108.800 -0.005 0.000 5.446 417 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 417 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 417 G CA 0.000 nan 45.100 nan 0.000 0.502 417 G HN 0.000 nan 8.290 nan 0.000 0.925