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 1suc_1_A DATA FIRST_RESID 4 DATA SEQUENCE VPYGVSQIKA PALHSQGYTG SNVKVAVIDS GIDSSHPDLK VAGGASFVPS DATA SEQUENCE ETNPFQDNNS HGTHVAGTVA AXXXXXXXXX VAPSASLYAV KVLGADGSGQ DATA SEQUENCE YSWIINGIEW AIANNMDVIN MSLGGPSGSA ALKAAVDKAV ASGVVVVAAA DATA SEQUENCE GNEGTSGSSS TVGYPGKYPS VIAVGAVDSS NQRASFSSVG PELDVMAPGV DATA SEQUENCE SIQSTLPGNK YGAKSGTXMA SPHVAGAAAL ILSKHPNWTN TQVRSSLENT DATA SEQUENCE TTKLGDSFYY GKGLINVQAA AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.128 176.094 0.056 0.000 1.182 4 V CA 0.000 62.329 62.300 0.048 0.000 1.235 4 V CB 0.000 nan 31.823 nan 0.000 1.184 5 P HA 0.332 nan 4.420 nan 0.000 0.272 5 P C 0.256 177.641 177.300 0.141 0.000 1.223 5 P CA 0.126 63.296 63.100 0.115 0.000 0.784 5 P CB 0.312 32.089 31.700 0.127 0.000 0.923 6 Y N 1.486 121.829 120.300 0.071 0.000 2.193 6 Y HA -0.209 4.342 4.550 0.002 0.000 0.285 6 Y C 2.358 178.300 175.900 0.071 0.000 1.166 6 Y CA 2.484 60.621 58.100 0.061 0.000 1.181 6 Y CB -0.727 37.761 38.460 0.047 0.000 0.976 6 Y HN 0.543 nan 8.280 nan 0.000 0.520 7 G N -1.038 107.876 108.800 0.191 0.000 2.462 7 G HA2 -0.222 3.740 3.960 0.002 0.000 0.220 7 G HA3 -0.222 3.740 3.960 0.002 0.000 0.220 7 G C 1.633 176.600 174.900 0.112 0.000 1.121 7 G CA 1.259 46.430 45.100 0.118 0.000 0.758 7 G HN 0.379 nan 8.290 nan 0.000 0.559 8 V N 0.902 120.896 119.914 0.135 0.000 2.323 8 V HA -0.147 3.974 4.120 0.002 0.000 0.244 8 V C 3.047 179.119 176.094 -0.037 0.000 1.041 8 V CA 2.138 64.494 62.300 0.093 0.000 1.025 8 V CB -0.591 31.295 31.823 0.106 0.000 0.656 8 V HN 0.354 nan 8.190 nan 0.000 0.451 9 S N -0.771 114.856 115.700 -0.121 0.000 2.382 9 S HA -0.291 4.180 4.470 0.002 0.000 0.228 9 S C 1.984 176.432 174.600 -0.253 0.000 1.027 9 S CA 1.688 59.767 58.200 -0.202 0.000 0.991 9 S CB -0.337 62.708 63.200 -0.258 0.000 0.823 9 S HN 0.626 nan 8.310 nan 0.000 0.469 10 Q N 0.649 120.247 119.800 -0.336 0.000 2.084 10 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 10 Q C 2.087 178.015 176.000 -0.120 0.000 0.978 10 Q CA 1.613 57.261 55.803 -0.258 0.000 0.844 10 Q CB -0.286 28.311 28.738 -0.234 0.000 0.898 10 Q HN 0.798 nan 8.270 nan 0.000 0.426 11 I N -2.503 118.016 120.570 -0.085 0.000 3.291 11 I HA 0.026 4.197 4.170 0.002 0.000 0.279 11 I C -0.019 176.071 176.117 -0.044 0.000 1.294 11 I CA 0.577 61.854 61.300 -0.039 0.000 1.428 11 I CB 0.081 38.086 38.000 0.008 0.000 1.070 11 I HN 0.073 nan 8.210 nan 0.000 0.478 12 K N -0.105 120.250 120.400 -0.075 0.000 3.379 12 K HA -0.222 4.099 4.320 0.002 0.000 0.300 12 K C 1.297 177.832 176.600 -0.109 0.000 1.302 12 K CA 0.418 56.656 56.287 -0.081 0.000 0.877 12 K CB -2.140 30.326 32.500 -0.055 0.000 1.343 12 K HN 0.583 nan 8.250 nan 0.000 0.488 13 A N 0.777 123.508 122.820 -0.148 0.000 1.917 13 A HA -0.130 4.191 4.320 0.002 0.000 0.219 13 A C -0.560 176.682 177.584 -0.569 0.000 1.182 13 A CA 1.786 53.642 52.037 -0.301 0.000 0.633 13 A CB -0.898 17.960 19.000 -0.237 0.000 0.819 13 A HN 0.290 nan 8.150 nan 0.000 0.448 14 P HA -0.143 nan 4.420 nan 0.000 0.217 14 P C 1.648 178.877 177.300 -0.119 0.000 1.148 14 P CA 1.768 64.729 63.100 -0.232 0.000 0.828 14 P CB -0.087 31.570 31.700 -0.071 0.000 0.783 15 A N -0.775 121.984 122.820 -0.102 0.000 1.933 15 A HA -0.166 4.155 4.320 0.002 0.000 0.218 15 A C 2.107 179.691 177.584 0.001 0.000 1.175 15 A CA 1.445 53.461 52.037 -0.035 0.000 0.628 15 A CB -1.578 17.403 19.000 -0.032 0.000 0.814 15 A HN 0.138 nan 8.150 nan 0.000 0.444 16 L N -1.550 119.662 121.223 -0.020 0.000 2.056 16 L HA -0.163 4.178 4.340 0.002 0.000 0.207 16 L C 2.483 179.448 176.870 0.158 0.000 1.078 16 L CA 1.550 56.443 54.840 0.088 0.000 0.749 16 L CB -0.891 41.212 42.059 0.073 0.000 0.901 16 L HN 0.520 nan 8.230 nan 0.000 0.433 17 H N -0.577 118.523 119.070 0.050 0.000 2.352 17 H HA -0.158 4.399 4.556 0.002 0.000 0.299 17 H C 2.568 177.889 175.328 -0.012 0.000 1.097 17 H CA 1.270 57.328 56.048 0.017 0.000 1.311 17 H CB -0.013 29.756 29.762 0.011 0.000 1.377 17 H HN 0.417 nan 8.280 nan 0.000 0.504 18 S N 0.773 116.540 115.700 0.113 0.000 2.442 18 S HA -0.178 4.294 4.470 0.002 0.000 0.236 18 S C 1.789 176.389 174.600 0.001 0.000 1.007 18 S CA 1.065 59.291 58.200 0.042 0.000 0.965 18 S CB -0.057 63.161 63.200 0.030 0.000 0.773 18 S HN 0.474 nan 8.310 nan 0.000 0.504 19 Q N 0.365 120.164 119.800 -0.002 0.000 2.403 19 Q HA 0.312 4.654 4.340 0.002 0.000 0.203 19 Q C 1.250 177.085 176.000 -0.276 0.000 0.932 19 Q CA 0.279 56.035 55.803 -0.079 0.000 0.945 19 Q CB 0.116 28.878 28.738 0.040 0.000 1.045 19 Q HN 0.797 nan 8.270 nan 0.000 0.511 20 G N 0.399 109.076 108.800 -0.205 0.000 2.136 20 G HA2 -0.271 3.690 3.960 0.002 0.000 0.242 20 G HA3 -0.271 3.690 3.960 0.002 0.000 0.242 20 G C -0.614 174.098 174.900 -0.313 0.000 0.989 20 G CA -0.251 44.695 45.100 -0.256 0.000 0.682 20 G HN 0.303 nan 8.290 nan 0.000 0.522 21 Y N 1.153 121.461 120.300 0.014 0.000 2.504 21 Y HA 0.522 5.073 4.550 0.002 0.000 0.339 21 Y C 1.414 177.363 175.900 0.081 0.000 0.974 21 Y CA -0.157 57.949 58.100 0.010 0.000 1.232 21 Y CB 1.420 39.861 38.460 -0.031 0.000 1.108 21 Y HN 0.270 nan 8.280 nan 0.000 0.509 22 T N -1.942 112.713 114.554 0.168 0.000 3.111 22 T HA 0.381 4.732 4.350 0.002 0.000 0.284 22 T C 1.153 175.902 174.700 0.083 0.000 0.983 22 T CA 0.052 62.218 62.100 0.109 0.000 0.900 22 T CB 0.019 68.868 68.868 -0.032 0.000 1.132 22 T HN 0.931 nan 8.240 nan 0.000 0.531 23 G N 1.474 110.334 108.800 0.100 0.000 2.149 23 G HA2 -0.229 3.732 3.960 0.002 0.000 0.235 23 G HA3 -0.229 3.732 3.960 0.002 0.000 0.235 23 G C -0.010 174.925 174.900 0.059 0.000 1.018 23 G CA -0.129 45.017 45.100 0.077 0.000 0.728 23 G HN 0.727 nan 8.290 nan 0.000 0.508 24 S N 0.286 116.017 115.700 0.051 0.000 2.533 24 S HA 0.394 4.866 4.470 0.002 0.000 0.282 24 S C 1.122 175.749 174.600 0.045 0.000 1.304 24 S CA 0.557 58.779 58.200 0.038 0.000 1.063 24 S CB 0.441 63.655 63.200 0.022 0.000 0.881 24 S HN 0.954 nan 8.310 nan 0.000 0.493 25 N N -0.966 117.763 118.700 0.048 0.000 2.850 25 N HA -0.148 4.593 4.740 0.002 0.000 0.249 25 N C -0.856 174.694 175.510 0.065 0.000 1.060 25 N CA 0.637 53.720 53.050 0.055 0.000 0.825 25 N CB -1.559 36.953 38.487 0.042 0.000 1.132 25 N HN 0.329 nan 8.380 nan 0.000 0.564 26 V N 0.545 120.503 119.914 0.074 0.000 2.394 26 V HA 0.286 4.407 4.120 0.002 0.000 0.282 26 V C 0.478 176.644 176.094 0.121 0.000 1.031 26 V CA -0.485 61.864 62.300 0.080 0.000 0.881 26 V CB 1.803 33.668 31.823 0.070 0.000 0.982 26 V HN 0.057 nan 8.190 nan 0.000 0.451 27 K N 3.822 124.292 120.400 0.116 0.000 2.263 27 K HA 0.640 4.962 4.320 0.002 0.000 0.272 27 K C -1.122 175.559 176.600 0.135 0.000 1.033 27 K CA -0.414 55.977 56.287 0.174 0.000 0.884 27 K CB 1.803 34.327 32.500 0.040 0.000 1.107 27 K HN 0.488 nan 8.250 nan 0.000 0.460 28 V N 2.248 122.302 119.914 0.234 0.000 2.448 28 V HA 0.489 4.610 4.120 0.002 0.000 0.295 28 V C -0.286 175.969 176.094 0.269 0.000 1.025 28 V CA -1.055 61.356 62.300 0.184 0.000 0.859 28 V CB 1.564 33.471 31.823 0.140 0.000 0.988 28 V HN 0.832 nan 8.190 nan 0.000 0.431 29 A N 4.554 127.495 122.820 0.202 0.000 2.249 29 A HA 0.720 5.041 4.320 0.002 0.000 0.314 29 A C -0.456 177.235 177.584 0.179 0.000 1.290 29 A CA -0.446 51.741 52.037 0.249 0.000 0.893 29 A CB 0.901 20.059 19.000 0.264 0.000 1.165 29 A HN 0.698 nan 8.150 nan 0.000 0.530 30 V N 5.139 125.157 119.914 0.173 0.000 2.320 30 V HA 0.173 4.294 4.120 0.002 0.000 0.265 30 V C 0.016 176.174 176.094 0.106 0.000 1.048 30 V CA 0.110 62.478 62.300 0.114 0.000 0.865 30 V CB 0.307 32.181 31.823 0.085 0.000 1.043 30 V HN 0.725 nan 8.190 nan 0.000 0.474 31 I N 5.281 125.914 120.570 0.104 0.000 2.256 31 I HA 0.390 4.561 4.170 0.002 0.000 0.294 31 I C 0.253 176.428 176.117 0.097 0.000 1.127 31 I CA 0.512 61.870 61.300 0.096 0.000 1.247 31 I CB 0.083 38.136 38.000 0.089 0.000 1.460 31 I HN 0.637 nan 8.210 nan 0.000 0.511 32 D N 2.130 122.589 120.400 0.098 0.000 3.309 32 D HA 0.114 4.755 4.640 0.002 0.000 0.335 32 D C 0.568 176.930 176.300 0.103 0.000 1.393 32 D CA -0.170 53.907 54.000 0.128 0.000 0.963 32 D CB 1.538 42.428 40.800 0.150 0.000 1.431 32 D HN 0.238 nan 8.370 nan 0.000 0.583 33 S N -0.118 115.654 115.700 0.119 0.000 2.720 33 S HA 0.424 4.896 4.470 0.002 0.000 0.222 33 S C 0.913 175.532 174.600 0.032 0.000 0.958 33 S CA 1.059 59.307 58.200 0.080 0.000 0.943 33 S CB -0.564 62.699 63.200 0.105 0.000 0.779 33 S HN 0.920 nan 8.310 nan 0.000 0.526 34 G N 0.387 109.195 108.800 0.012 0.000 2.610 34 G HA2 -0.025 3.936 3.960 0.002 0.000 0.304 34 G HA3 -0.025 3.936 3.960 0.002 0.000 0.304 34 G C -1.043 173.864 174.900 0.011 0.000 1.309 34 G CA -0.492 44.590 45.100 -0.031 0.000 0.906 34 G HN 0.713 nan 8.290 nan 0.000 0.521 35 I N -0.280 120.306 120.570 0.025 0.000 2.607 35 I HA 0.327 4.498 4.170 0.002 0.000 0.290 35 I C -1.020 175.155 176.117 0.097 0.000 1.129 35 I CA -0.798 60.537 61.300 0.058 0.000 1.042 35 I CB 2.246 40.285 38.000 0.065 0.000 1.242 35 I HN 0.516 nan 8.210 nan 0.000 0.421 36 D N 3.506 123.946 120.400 0.067 0.000 2.367 36 D HA 0.056 4.697 4.640 0.002 0.000 0.255 36 D C 1.289 177.639 176.300 0.083 0.000 1.300 36 D CA 0.193 54.241 54.000 0.081 0.000 0.959 36 D CB 0.960 41.802 40.800 0.071 0.000 1.064 36 D HN 0.595 nan 8.370 nan 0.000 0.509 37 S N 1.649 117.406 115.700 0.095 0.000 2.481 37 S HA -0.178 4.293 4.470 0.002 0.000 0.231 37 S C 1.878 176.471 174.600 -0.012 0.000 0.996 37 S CA 0.899 59.106 58.200 0.012 0.000 0.942 37 S CB -0.297 62.841 63.200 -0.103 0.000 0.768 37 S HN 0.383 nan 8.310 nan 0.000 0.520 38 S N 0.635 116.342 115.700 0.013 0.000 2.453 38 S HA -0.083 4.388 4.470 0.002 0.000 0.231 38 S C 0.891 175.491 174.600 0.000 0.000 1.005 38 S CA -0.026 58.171 58.200 -0.004 0.000 0.949 38 S CB -1.016 62.178 63.200 -0.009 0.000 0.774 38 S HN 0.685 nan 8.310 nan 0.000 0.510 39 H N 4.141 123.186 119.070 -0.043 0.000 3.091 39 H HA 0.143 4.700 4.556 0.002 0.000 0.289 39 H C -1.657 173.645 175.328 -0.043 0.000 0.995 39 H CA -1.230 54.786 56.048 -0.053 0.000 1.461 39 H CB 1.165 30.873 29.762 -0.090 0.000 1.510 39 H HN 0.179 nan 8.280 nan 0.000 0.546 40 P HA -0.144 nan 4.420 nan 0.000 0.218 40 P C 0.555 177.942 177.300 0.146 0.000 1.146 40 P CA 1.181 64.312 63.100 0.052 0.000 0.813 40 P CB 0.445 32.135 31.700 -0.018 0.000 0.778 41 D N -1.219 119.383 120.400 0.337 0.000 2.350 41 D HA 0.106 4.748 4.640 0.002 0.000 0.213 41 D C 0.700 177.034 176.300 0.056 0.000 1.031 41 D CA 0.345 54.465 54.000 0.200 0.000 0.861 41 D CB 0.344 41.309 40.800 0.274 0.000 0.926 41 D HN 0.255 nan 8.370 nan 0.000 0.520 42 L N 0.704 121.953 121.223 0.044 0.000 2.322 42 L HA 0.387 4.729 4.340 0.002 0.000 0.281 42 L C 0.015 176.870 176.870 -0.024 0.000 1.014 42 L CA -0.906 53.917 54.840 -0.027 0.000 0.815 42 L CB 1.840 43.854 42.059 -0.075 0.000 1.247 42 L HN -0.389 nan 8.230 nan 0.000 0.421 43 K N 2.544 122.918 120.400 -0.043 0.000 2.367 43 K HA 0.498 4.819 4.320 0.002 0.000 0.263 43 K C -1.218 175.330 176.600 -0.087 0.000 1.000 43 K CA -0.365 55.883 56.287 -0.065 0.000 0.891 43 K CB 1.363 33.828 32.500 -0.058 0.000 1.117 43 K HN 0.296 nan 8.250 nan 0.000 0.443 44 V N 4.483 124.322 119.914 -0.125 0.000 2.394 44 V HA 0.398 4.519 4.120 0.002 0.000 0.282 44 V C 0.842 176.786 176.094 -0.250 0.000 1.031 44 V CA -0.186 62.024 62.300 -0.151 0.000 0.881 44 V CB 1.185 32.952 31.823 -0.094 0.000 0.982 44 V HN 0.969 nan 8.190 nan 0.000 0.451 45 A N 3.605 126.221 122.820 -0.341 0.000 1.984 45 A HA 0.670 4.991 4.320 0.002 0.000 0.214 45 A C 1.090 178.423 177.584 -0.419 0.000 1.173 45 A CA 1.064 52.840 52.037 -0.435 0.000 0.673 45 A CB 0.017 18.699 19.000 -0.529 0.000 0.830 45 A HN 1.249 nan 8.150 nan 0.000 0.453 46 G N -3.573 104.988 108.800 -0.398 0.000 2.364 46 G HA2 0.593 4.554 3.960 0.002 0.000 0.286 46 G HA3 0.593 4.554 3.960 0.002 0.000 0.286 46 G C -0.157 174.972 174.900 0.382 0.000 1.241 46 G CA 0.177 45.346 45.100 0.114 0.000 0.887 46 G HN 1.753 nan 8.290 nan 0.000 0.484 47 G N -1.926 107.142 108.800 0.446 0.000 2.340 47 G HA2 0.680 4.641 3.960 0.002 0.000 0.282 47 G HA3 0.680 4.641 3.960 0.002 0.000 0.282 47 G C -0.826 173.792 174.900 -0.470 0.000 1.312 47 G CA 0.971 46.032 45.100 -0.065 0.000 0.942 47 G HN 2.530 nan 8.290 nan 0.000 0.495 48 A N -1.206 121.102 122.820 -0.853 0.000 2.594 48 A HA 0.926 5.247 4.320 0.002 0.000 0.296 48 A C -0.434 176.641 177.584 -0.849 0.000 1.061 48 A CA 0.633 52.110 52.037 -0.934 0.000 0.689 48 A CB 1.417 19.553 19.000 -1.440 0.000 1.280 48 A HN 2.125 nan 8.150 nan 0.000 0.406 49 S N -0.141 115.054 115.700 -0.842 0.000 2.509 49 S HA 0.752 5.224 4.470 0.002 0.000 0.297 49 S C -0.716 173.298 174.600 -0.977 0.000 1.118 49 S CA -0.326 57.464 58.200 -0.684 0.000 1.074 49 S CB 0.143 63.059 63.200 -0.474 0.000 1.038 49 S HN 0.604 nan 8.310 nan 0.000 0.498 50 F N 2.643 122.437 119.950 -0.259 0.000 2.724 50 F HA 0.334 4.862 4.527 0.001 0.000 0.310 50 F C -0.023 175.475 175.800 -0.503 0.000 1.107 50 F CA -0.315 57.538 58.000 -0.244 0.000 1.218 50 F CB 0.761 39.715 39.000 -0.075 0.000 1.042 50 F HN 0.255 nan 8.300 nan 0.000 0.540 51 V N 3.190 122.794 119.914 -0.517 0.000 2.348 51 V HA 0.156 4.278 4.120 0.002 0.000 0.270 51 V C -1.377 174.299 176.094 -0.697 0.000 1.037 51 V CA -1.358 60.389 62.300 -0.921 0.000 0.872 51 V CB 1.109 32.612 31.823 -0.533 0.000 1.002 51 V HN -0.050 nan 8.190 nan 0.000 0.464 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 1.401 178.540 177.300 -0.268 0.000 1.150 52 P CA 1.521 64.371 63.100 -0.416 0.000 0.837 52 P CB 0.187 31.705 31.700 -0.304 0.000 0.786 53 S N -2.309 113.237 115.700 -0.258 0.000 2.556 53 S HA 0.143 4.615 4.470 0.002 0.000 0.216 53 S C 0.465 174.978 174.600 -0.145 0.000 0.970 53 S CA -0.236 57.874 58.200 -0.149 0.000 0.912 53 S CB -0.536 62.615 63.200 -0.082 0.000 0.790 53 S HN 0.103 nan 8.310 nan 0.000 0.504 54 E N 1.467 121.548 120.200 -0.198 0.000 2.761 54 E HA 0.161 4.512 4.350 0.002 0.000 0.266 54 E C 0.168 176.638 176.600 -0.217 0.000 1.097 54 E CA -0.097 56.201 56.400 -0.170 0.000 0.773 54 E CB 1.205 30.822 29.700 -0.138 0.000 1.453 54 E HN 0.462 nan 8.360 nan 0.000 0.388 55 T N -0.822 113.614 114.554 -0.196 0.000 3.055 55 T HA -0.043 4.309 4.350 0.002 0.000 0.265 55 T C 0.812 175.368 174.700 -0.240 0.000 1.111 55 T CA 0.195 62.162 62.100 -0.222 0.000 1.118 55 T CB -0.002 68.762 68.868 -0.174 0.000 0.909 55 T HN 0.072 nan 8.240 nan 0.000 0.501 56 N N 2.640 121.216 118.700 -0.208 0.000 2.426 56 N HA 0.312 5.053 4.740 0.002 0.000 0.257 56 N C -1.983 173.337 175.510 -0.317 0.000 1.002 56 N CA -2.707 50.207 53.050 -0.226 0.000 0.942 56 N CB 1.994 40.418 38.487 -0.104 0.000 1.112 56 N HN -0.019 nan 8.380 nan 0.000 0.499 57 P HA 0.008 nan 4.420 nan 0.000 0.229 57 P C 0.283 177.268 177.300 -0.526 0.000 1.160 57 P CA 0.868 63.588 63.100 -0.634 0.000 0.777 57 P CB -0.014 31.161 31.700 -0.876 0.000 0.814 58 F N -0.534 119.369 119.950 -0.078 0.000 2.732 58 F HA 0.281 4.809 4.527 0.003 0.000 0.303 58 F C 1.246 177.020 175.800 -0.043 0.000 1.110 58 F CA -0.316 57.650 58.000 -0.057 0.000 1.355 58 F CB -0.544 38.421 39.000 -0.058 0.000 1.081 58 F HN -0.052 nan 8.300 nan 0.000 0.565 59 Q N 1.307 121.125 119.800 0.030 0.000 2.368 59 Q HA 0.196 4.537 4.340 0.002 0.000 0.263 59 Q C -1.423 174.574 176.000 -0.006 0.000 1.009 59 Q CA -0.524 55.288 55.803 0.015 0.000 0.818 59 Q CB 1.101 29.835 28.738 -0.007 0.000 1.239 59 Q HN 0.019 nan 8.270 nan 0.000 0.464 60 D N 3.048 123.458 120.400 0.018 0.000 2.443 60 D HA 0.169 4.811 4.640 0.002 0.000 0.221 60 D C 0.034 176.347 176.300 0.022 0.000 1.097 60 D CA -0.272 53.740 54.000 0.020 0.000 0.865 60 D CB 0.753 41.572 40.800 0.032 0.000 1.034 60 D HN 0.486 nan 8.370 nan 0.000 0.511 61 N N 3.063 121.772 118.700 0.014 0.000 2.422 61 N HA -0.082 4.660 4.740 0.002 0.000 0.181 61 N C 1.036 176.560 175.510 0.024 0.000 1.080 61 N CA 0.094 53.153 53.050 0.014 0.000 0.893 61 N CB 0.215 38.704 38.487 0.004 0.000 0.973 61 N HN 0.488 nan 8.380 nan 0.000 0.456 62 N N 0.765 119.487 118.700 0.035 0.000 2.322 62 N HA -0.101 4.640 4.740 0.002 0.000 0.186 62 N C 0.753 176.296 175.510 0.055 0.000 1.037 62 N CA 1.957 55.035 53.050 0.046 0.000 0.869 62 N CB 0.435 38.956 38.487 0.057 0.000 1.036 62 N HN 0.157 nan 8.380 nan 0.000 0.439 63 S N -2.018 113.723 115.700 0.067 0.000 1.397 63 S HA -0.172 4.300 4.470 0.002 0.000 0.250 63 S C 1.243 175.895 174.600 0.087 0.000 0.812 63 S CA 0.683 58.923 58.200 0.066 0.000 1.097 63 S CB -2.087 61.144 63.200 0.051 0.000 1.231 63 S HN 0.560 nan 8.310 nan 0.000 0.502 64 H N 2.051 121.129 119.070 0.014 0.000 2.290 64 H HA -0.020 4.537 4.556 0.002 0.000 0.298 64 H C 2.245 177.603 175.328 0.050 0.000 1.087 64 H CA 2.613 58.671 56.048 0.017 0.000 1.291 64 H CB -0.910 28.850 29.762 -0.003 0.000 1.369 64 H HN 0.676 nan 8.280 nan 0.000 0.492 65 G N -0.926 107.927 108.800 0.089 0.000 2.422 65 G HA2 -0.191 3.771 3.960 0.002 0.000 0.218 65 G HA3 -0.191 3.771 3.960 0.002 0.000 0.218 65 G C 1.746 176.643 174.900 -0.005 0.000 1.140 65 G CA 1.042 46.166 45.100 0.040 0.000 0.775 65 G HN 0.413 nan 8.290 nan 0.000 0.545 66 T N -0.339 114.217 114.554 0.003 0.000 2.821 66 T HA -0.083 4.268 4.350 0.002 0.000 0.267 66 T C 2.031 176.678 174.700 -0.087 0.000 1.046 66 T CA 1.061 63.137 62.100 -0.040 0.000 1.139 66 T CB -0.324 68.529 68.868 -0.024 0.000 0.871 66 T HN 0.351 nan 8.240 nan 0.000 0.454 67 H N 0.718 119.700 119.070 -0.146 0.000 2.357 67 H HA 0.017 4.574 4.556 0.002 0.000 0.301 67 H C 2.259 177.487 175.328 -0.167 0.000 1.082 67 H CA 1.175 57.128 56.048 -0.159 0.000 1.342 67 H CB -0.284 29.398 29.762 -0.134 0.000 1.389 67 H HN 0.146 nan 8.280 nan 0.000 0.511 68 V N 1.229 121.101 119.914 -0.070 0.000 2.261 68 V HA -0.267 3.855 4.120 0.002 0.000 0.246 68 V C 3.034 179.072 176.094 -0.093 0.000 1.047 68 V CA 1.666 63.909 62.300 -0.095 0.000 1.015 68 V CB -1.208 30.529 31.823 -0.143 0.000 0.642 68 V HN 0.555 nan 8.190 nan 0.000 0.446 69 A N 0.444 123.216 122.820 -0.080 0.000 1.908 69 A HA -0.156 4.165 4.320 0.002 0.000 0.218 69 A C 2.384 179.899 177.584 -0.114 0.000 1.181 69 A CA 2.088 54.084 52.037 -0.068 0.000 0.627 69 A CB -1.245 17.729 19.000 -0.043 0.000 0.818 69 A HN 0.567 nan 8.150 nan 0.000 0.445 70 G N -1.654 107.033 108.800 -0.187 0.000 2.443 70 G HA2 -0.055 3.906 3.960 0.002 0.000 0.219 70 G HA3 -0.055 3.906 3.960 0.002 0.000 0.219 70 G C 1.472 176.258 174.900 -0.190 0.000 1.131 70 G CA 1.552 46.516 45.100 -0.227 0.000 0.775 70 G HN 0.454 nan 8.290 nan 0.000 0.547 71 T N 0.854 115.279 114.554 -0.215 0.000 2.809 71 T HA -0.064 4.288 4.350 0.002 0.000 0.260 71 T C 2.615 177.197 174.700 -0.196 0.000 1.039 71 T CA 1.030 62.978 62.100 -0.253 0.000 1.141 71 T CB -0.208 68.461 68.868 -0.331 0.000 0.869 71 T HN 0.067 nan 8.240 nan 0.000 0.437 72 V N 2.182 122.022 119.914 -0.124 0.000 2.282 72 V HA -0.238 3.884 4.120 0.002 0.000 0.249 72 V C 2.934 179.010 176.094 -0.031 0.000 1.057 72 V CA 1.926 64.195 62.300 -0.052 0.000 1.032 72 V CB -1.317 30.499 31.823 -0.011 0.000 0.645 72 V HN 0.541 nan 8.190 nan 0.000 0.447 73 A N -0.167 122.624 122.820 -0.049 0.000 1.930 73 A HA 0.191 4.512 4.320 0.002 0.000 0.217 73 A C 1.686 179.250 177.584 -0.032 0.000 1.175 73 A CA 1.229 53.242 52.037 -0.040 0.000 0.627 73 A CB -0.583 18.383 19.000 -0.056 0.000 0.815 73 A HN 0.642 nan 8.150 nan 0.000 0.443 85 A N 1.526 124.422 122.820 0.127 0.000 2.938 85 A HA 0.711 5.032 4.320 0.002 0.000 0.344 85 A C -1.684 175.905 177.584 0.008 0.000 1.142 85 A CA -1.056 51.038 52.037 0.095 0.000 0.841 85 A CB 0.421 19.474 19.000 0.088 0.000 1.083 85 A HN 0.324 nan 8.150 nan 0.000 0.479 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.111 178.373 177.300 -0.062 0.000 1.146 86 P CA 1.504 64.542 63.100 -0.103 0.000 0.813 86 P CB 0.296 31.872 31.700 -0.206 0.000 0.778 87 S N -1.474 114.202 115.700 -0.041 0.000 2.540 87 S HA 0.334 4.806 4.470 0.002 0.000 0.218 87 S C 1.021 175.627 174.600 0.011 0.000 0.977 87 S CA -0.231 57.959 58.200 -0.018 0.000 0.918 87 S CB -0.217 62.972 63.200 -0.018 0.000 0.806 87 S HN 0.180 nan 8.310 nan 0.000 0.496 88 A N 1.823 124.658 122.820 0.025 0.000 2.498 88 A HA 0.420 4.741 4.320 0.002 0.000 0.239 88 A C 0.352 177.970 177.584 0.057 0.000 1.068 88 A CA -0.086 51.983 52.037 0.054 0.000 0.766 88 A CB 0.146 19.185 19.000 0.065 0.000 1.003 88 A HN 0.233 nan 8.150 nan 0.000 0.497 89 S N 1.559 117.320 115.700 0.101 0.000 2.400 89 S HA 0.329 4.801 4.470 0.002 0.000 0.295 89 S C -0.303 174.401 174.600 0.174 0.000 1.113 89 S CA -0.232 58.032 58.200 0.107 0.000 1.064 89 S CB -0.089 63.223 63.200 0.188 0.000 0.990 89 S HN 0.518 nan 8.310 nan 0.000 0.502 90 L N 4.783 126.027 121.223 0.035 0.000 2.276 90 L HA 0.438 4.780 4.340 0.002 0.000 0.286 90 L C -1.157 175.709 176.870 -0.006 0.000 1.061 90 L CA -0.075 54.813 54.840 0.081 0.000 0.807 90 L CB 0.202 42.279 42.059 0.029 0.000 1.177 90 L HN 0.535 nan 8.230 nan 0.000 0.429 91 Y N 3.182 123.568 120.300 0.143 0.000 2.328 91 Y HA 0.630 5.181 4.550 0.002 0.000 0.336 91 Y C 0.302 176.275 175.900 0.121 0.000 0.960 91 Y CA -0.897 57.318 58.100 0.190 0.000 1.134 91 Y CB 1.744 40.387 38.460 0.304 0.000 1.166 91 Y HN 0.640 nan 8.280 nan 0.000 0.464 92 A N 3.794 126.730 122.820 0.194 0.000 2.316 92 A HA 0.591 4.912 4.320 0.002 0.000 0.311 92 A C -0.885 176.635 177.584 -0.108 0.000 1.339 92 A CA -0.494 51.571 52.037 0.046 0.000 0.960 92 A CB -0.263 18.756 19.000 0.031 0.000 1.152 92 A HN 0.534 nan 8.150 nan 0.000 0.547 93 V N 4.349 124.236 119.914 -0.045 0.000 2.275 93 V HA 0.209 4.330 4.120 0.002 0.000 0.272 93 V C 0.406 176.492 176.094 -0.014 0.000 1.028 93 V CA -0.509 61.739 62.300 -0.087 0.000 0.810 93 V CB 0.830 32.667 31.823 0.023 0.000 1.043 93 V HN 0.855 nan 8.190 nan 0.000 0.453 94 K N 3.685 124.030 120.400 -0.091 0.000 2.284 94 K HA 0.369 4.690 4.320 0.002 0.000 0.287 94 K C 0.620 177.258 176.600 0.063 0.000 1.081 94 K CA -0.103 56.152 56.287 -0.053 0.000 0.910 94 K CB 1.179 33.584 32.500 -0.158 0.000 1.088 94 K HN 0.603 nan 8.250 nan 0.000 0.478 95 V N 2.761 122.752 119.914 0.128 0.000 3.497 95 V HA 0.291 4.413 4.120 0.002 0.000 0.272 95 V C -0.200 176.088 176.094 0.323 0.000 1.474 95 V CA -0.290 62.157 62.300 0.245 0.000 1.025 95 V CB -0.013 31.934 31.823 0.206 0.000 0.820 95 V HN 0.451 nan 8.190 nan 0.000 0.437 96 L N 1.920 123.265 121.223 0.203 0.000 2.329 96 L HA 0.910 5.251 4.340 0.002 0.000 0.279 96 L C 0.853 177.813 176.870 0.150 0.000 1.014 96 L CA -0.248 54.708 54.840 0.194 0.000 0.814 96 L CB 1.350 43.466 42.059 0.095 0.000 1.257 96 L HN 0.192 nan 8.230 nan 0.000 0.424 97 G N 0.642 109.562 108.800 0.199 0.000 2.535 97 G HA2 0.407 4.369 3.960 0.002 0.000 0.282 97 G HA3 0.407 4.369 3.960 0.002 0.000 0.282 97 G C 0.978 175.918 174.900 0.067 0.000 1.350 97 G CA 0.059 45.229 45.100 0.116 0.000 1.039 97 G HN 0.802 nan 8.290 nan 0.000 0.509 98 A N -0.224 122.622 122.820 0.044 0.000 1.986 98 A HA -0.130 4.191 4.320 0.002 0.000 0.220 98 A C 1.898 179.498 177.584 0.028 0.000 1.171 98 A CA 2.390 54.445 52.037 0.029 0.000 0.640 98 A CB -0.449 18.563 19.000 0.019 0.000 0.811 98 A HN 0.669 nan 8.150 nan 0.000 0.451 99 D N -2.074 118.346 120.400 0.034 0.000 2.349 99 D HA 0.218 4.860 4.640 0.002 0.000 0.224 99 D C 1.229 177.528 176.300 -0.001 0.000 1.029 99 D CA 1.029 55.040 54.000 0.018 0.000 0.879 99 D CB -0.704 40.110 40.800 0.024 0.000 0.906 99 D HN 0.841 nan 8.370 nan 0.000 0.528 100 G N 0.297 109.097 108.800 0.000 0.000 2.184 100 G HA2 -0.291 3.670 3.960 0.002 0.000 0.264 100 G HA3 -0.291 3.670 3.960 0.002 0.000 0.264 100 G C 0.353 175.222 174.900 -0.052 0.000 0.975 100 G CA 0.688 45.758 45.100 -0.051 0.000 0.642 100 G HN 0.883 nan 8.290 nan 0.000 0.536 101 S N -0.606 115.091 115.700 -0.004 0.000 2.617 101 S HA 0.866 5.338 4.470 0.002 0.000 0.283 101 S C 0.167 174.792 174.600 0.042 0.000 1.189 101 S CA 0.370 58.564 58.200 -0.009 0.000 1.036 101 S CB 2.523 65.711 63.200 -0.020 0.000 1.014 101 S HN 1.882 nan 8.310 nan 0.000 0.522 102 G N 0.987 109.751 108.800 -0.061 0.000 2.742 102 G HA2 0.491 4.453 3.960 0.002 0.000 0.296 102 G HA3 0.491 4.453 3.960 0.002 0.000 0.296 102 G C -1.562 173.054 174.900 -0.474 0.000 1.436 102 G CA -0.817 44.178 45.100 -0.175 0.000 0.928 102 G HN 0.595 nan 8.290 nan 0.000 0.520 103 Q N 0.449 119.549 119.800 -1.167 0.000 2.352 103 Q HA 0.177 4.518 4.340 0.002 0.000 0.260 103 Q C 0.602 176.358 176.000 -0.407 0.000 0.976 103 Q CA -0.383 54.894 55.803 -0.878 0.000 0.881 103 Q CB 1.047 29.006 28.738 -1.298 0.000 1.235 103 Q HN 0.648 nan 8.270 nan 0.000 0.419 104 Y N 0.978 121.095 120.300 -0.304 0.000 2.241 104 Y HA -0.304 4.247 4.550 0.002 0.000 0.286 104 Y C 2.451 178.299 175.900 -0.086 0.000 1.166 104 Y CA 1.973 59.985 58.100 -0.146 0.000 1.203 104 Y CB -0.213 38.180 38.460 -0.111 0.000 0.977 104 Y HN 0.705 nan 8.280 nan 0.000 0.529 105 S N -1.212 114.515 115.700 0.046 0.000 2.382 105 S HA -0.197 4.274 4.470 0.002 0.000 0.228 105 S C 1.732 176.449 174.600 0.195 0.000 1.027 105 S CA 1.223 59.484 58.200 0.101 0.000 0.991 105 S CB -0.917 62.358 63.200 0.125 0.000 0.823 105 S HN 0.499 nan 8.310 nan 0.000 0.469 106 W N 2.029 123.350 121.300 0.036 0.000 2.381 106 W HA 0.205 4.865 4.660 0.001 0.000 0.301 106 W C 2.184 178.678 176.519 -0.041 0.000 1.205 106 W CA -0.512 56.858 57.345 0.040 0.000 1.285 106 W CB -1.529 27.979 29.460 0.080 0.000 1.133 106 W HN 0.344 nan 8.180 nan 0.000 0.521 107 I N 0.250 120.896 120.570 0.127 0.000 2.179 107 I HA -0.294 3.877 4.170 0.002 0.000 0.242 107 I C 2.289 178.374 176.117 -0.053 0.000 1.088 107 I CA 1.575 62.874 61.300 -0.002 0.000 1.357 107 I CB -0.969 36.964 38.000 -0.113 0.000 1.051 107 I HN -0.200 nan 8.210 nan 0.000 0.409 108 I N 0.847 121.391 120.570 -0.043 0.000 2.252 108 I HA -0.237 3.934 4.170 0.002 0.000 0.245 108 I C 2.221 178.268 176.117 -0.117 0.000 1.102 108 I CA 1.207 62.478 61.300 -0.048 0.000 1.385 108 I CB -0.654 37.345 38.000 -0.002 0.000 1.064 108 I HN 0.234 nan 8.210 nan 0.000 0.414 109 N N 1.323 119.920 118.700 -0.172 0.000 2.094 109 N HA -0.161 4.581 4.740 0.002 0.000 0.191 109 N C 1.932 176.877 175.510 -0.941 0.000 1.023 109 N CA 1.738 54.526 53.050 -0.437 0.000 0.857 109 N CB -0.845 37.461 38.487 -0.303 0.000 1.013 109 N HN 0.469 nan 8.380 nan 0.000 0.426 110 G N 0.569 108.892 108.800 -0.795 0.000 2.408 110 G HA2 -0.122 3.839 3.960 0.002 0.000 0.217 110 G HA3 -0.122 3.839 3.960 0.002 0.000 0.217 110 G C 1.646 176.495 174.900 -0.086 0.000 1.150 110 G CA 0.403 45.214 45.100 -0.482 0.000 0.776 110 G HN 0.281 nan 8.290 nan 0.000 0.542 111 I N 0.434 120.960 120.570 -0.074 0.000 2.163 111 I HA -0.095 4.076 4.170 0.002 0.000 0.240 111 I C 2.674 178.789 176.117 -0.004 0.000 1.081 111 I CA 0.948 62.246 61.300 -0.003 0.000 1.353 111 I CB -0.207 37.787 38.000 -0.008 0.000 1.054 111 I HN 0.035 nan 8.210 nan 0.000 0.407 112 E N 0.139 120.309 120.200 -0.050 0.000 2.130 112 E HA -0.298 4.053 4.350 0.002 0.000 0.196 112 E C 1.832 178.432 176.600 0.000 0.000 0.998 112 E CA 1.700 58.078 56.400 -0.038 0.000 0.806 112 E CB -0.374 29.297 29.700 -0.049 0.000 0.738 112 E HN 0.636 nan 8.360 nan 0.000 0.459 113 W N 1.274 122.494 121.300 -0.133 0.000 2.379 113 W HA -0.140 4.521 4.660 0.001 0.000 0.307 113 W C 2.485 179.005 176.519 0.001 0.000 1.200 113 W CA 2.285 59.633 57.345 0.005 0.000 1.297 113 W CB -0.371 29.197 29.460 0.179 0.000 1.140 113 W HN 0.050 nan 8.180 nan 0.000 0.507 114 A N 0.356 123.314 122.820 0.229 0.000 1.940 114 A HA -0.216 4.105 4.320 0.002 0.000 0.219 114 A C 1.887 179.381 177.584 -0.149 0.000 1.176 114 A CA 2.209 54.282 52.037 0.060 0.000 0.631 114 A CB -0.991 18.123 19.000 0.190 0.000 0.814 114 A HN 0.426 nan 8.150 nan 0.000 0.446 115 I N -0.352 120.150 120.570 -0.114 0.000 2.193 115 I HA -0.185 3.986 4.170 0.002 0.000 0.240 115 I C 2.934 178.941 176.117 -0.183 0.000 1.084 115 I CA 1.085 62.314 61.300 -0.118 0.000 1.365 115 I CB -0.437 37.520 38.000 -0.071 0.000 1.064 115 I HN 0.283 nan 8.210 nan 0.000 0.410 116 A N 0.592 123.277 122.820 -0.224 0.000 1.940 116 A HA -0.190 4.131 4.320 0.002 0.000 0.219 116 A C 1.925 179.296 177.584 -0.355 0.000 1.176 116 A CA 1.860 53.746 52.037 -0.253 0.000 0.631 116 A CB -0.653 18.207 19.000 -0.234 0.000 0.814 116 A HN 0.494 nan 8.150 nan 0.000 0.446 117 N N 0.023 118.379 118.700 -0.573 0.000 2.268 117 N HA 0.007 4.749 4.740 0.002 0.000 0.204 117 N C -0.755 174.480 175.510 -0.458 0.000 1.124 117 N CA 0.495 53.150 53.050 -0.658 0.000 0.838 117 N CB -0.169 37.480 38.487 -1.398 0.000 0.994 117 N HN 0.619 nan 8.380 nan 0.000 0.489 118 N N 0.468 118.981 118.700 -0.312 0.000 2.738 118 N HA -0.150 4.592 4.740 0.002 0.000 0.249 118 N C -0.657 174.734 175.510 -0.199 0.000 1.047 118 N CA 0.339 53.267 53.050 -0.202 0.000 0.707 118 N CB -0.804 37.602 38.487 -0.135 0.000 0.937 118 N HN 0.176 nan 8.380 nan 0.000 0.545 119 M N 0.552 120.018 119.600 -0.224 0.000 2.219 119 M HA 0.056 4.537 4.480 0.002 0.000 0.353 119 M C 1.141 177.403 176.300 -0.064 0.000 1.304 119 M CA 0.492 55.697 55.300 -0.160 0.000 1.115 119 M CB 0.429 32.965 32.600 -0.108 0.000 1.664 119 M HN 0.135 nan 8.290 nan 0.000 0.459 120 D N 1.722 122.108 120.400 -0.023 0.000 2.213 120 D HA 0.067 4.708 4.640 0.002 0.000 0.205 120 D C 0.179 176.499 176.300 0.033 0.000 0.961 120 D CA 1.039 55.047 54.000 0.013 0.000 0.853 120 D CB 0.625 41.444 40.800 0.032 0.000 0.967 120 D HN 0.309 nan 8.370 nan 0.000 0.496 121 V N 1.230 121.170 119.914 0.044 0.000 2.760 121 V HA 0.380 4.502 4.120 0.002 0.000 0.309 121 V C -0.373 175.762 176.094 0.068 0.000 1.077 121 V CA -0.762 61.574 62.300 0.059 0.000 0.910 121 V CB 2.819 34.684 31.823 0.071 0.000 1.008 121 V HN -0.145 nan 8.190 nan 0.000 0.424 122 I N 3.417 124.027 120.570 0.066 0.000 2.441 122 I HA 0.478 4.650 4.170 0.002 0.000 0.295 122 I C -0.404 175.758 176.117 0.076 0.000 0.994 122 I CA -0.349 60.997 61.300 0.077 0.000 1.144 122 I CB 1.955 39.996 38.000 0.069 0.000 1.314 122 I HN 0.688 nan 8.210 nan 0.000 0.445 123 N N 6.663 125.413 118.700 0.084 0.000 2.354 123 N HA 0.580 5.321 4.740 0.002 0.000 0.287 123 N C -1.323 174.235 175.510 0.079 0.000 1.016 123 N CA -0.485 52.611 53.050 0.077 0.000 0.871 123 N CB 1.310 39.841 38.487 0.073 0.000 1.299 123 N HN 0.493 nan 8.380 nan 0.000 0.482 124 M N 2.425 122.068 119.600 0.072 0.000 1.998 124 M HA 0.218 4.699 4.480 0.002 0.000 0.289 124 M C -0.537 175.809 176.300 0.077 0.000 0.886 124 M CA -0.384 54.957 55.300 0.069 0.000 0.853 124 M CB 1.318 33.949 32.600 0.050 0.000 1.462 124 M HN 0.411 nan 8.290 nan 0.000 0.375 125 S N 3.763 119.530 115.700 0.112 0.000 3.697 125 S HA 0.395 4.866 4.470 0.002 0.000 0.207 125 S C -0.435 174.274 174.600 0.181 0.000 1.459 125 S CA -0.421 57.873 58.200 0.156 0.000 1.122 125 S CB -0.936 62.364 63.200 0.165 0.000 1.311 125 S HN 0.551 nan 8.310 nan 0.000 0.487 126 L N -2.372 118.897 121.223 0.077 0.000 2.540 126 L HA 1.069 5.410 4.340 0.002 0.000 0.256 126 L C -0.504 176.360 176.870 -0.011 0.000 1.001 126 L CA -0.772 54.074 54.840 0.010 0.000 0.843 126 L CB 1.268 43.321 42.059 -0.009 0.000 1.436 126 L HN 0.067 nan 8.230 nan 0.000 0.410 127 G N -0.934 107.848 108.800 -0.031 0.000 2.702 127 G HA2 0.667 4.629 3.960 0.002 0.000 0.296 127 G HA3 0.667 4.629 3.960 0.002 0.000 0.296 127 G C -1.401 173.502 174.900 0.005 0.000 1.463 127 G CA -0.153 44.937 45.100 -0.017 0.000 0.890 127 G HN 0.982 nan 8.290 nan 0.000 0.534 128 G N 0.327 109.167 108.800 0.068 0.000 2.481 128 G HA2 0.726 4.688 3.960 0.002 0.000 0.315 128 G HA3 0.726 4.688 3.960 0.002 0.000 0.315 128 G C -1.473 173.571 174.900 0.240 0.000 1.231 128 G CA -1.485 43.725 45.100 0.183 0.000 0.968 128 G HN 0.351 nan 8.290 nan 0.000 0.482 129 P HA 0.012 nan 4.420 nan 0.000 0.223 129 P C 0.772 178.224 177.300 0.253 0.000 1.151 129 P CA 0.637 63.843 63.100 0.177 0.000 0.787 129 P CB 0.321 32.071 31.700 0.084 0.000 0.788 130 S N -1.460 114.325 115.700 0.141 0.000 2.566 130 S HA 0.737 5.208 4.470 0.002 0.000 0.298 130 S C 0.261 174.551 174.600 -0.518 0.000 1.083 130 S CA -0.603 57.483 58.200 -0.190 0.000 0.978 130 S CB 2.007 65.080 63.200 -0.212 0.000 1.073 130 S HN 0.113 nan 8.310 nan 0.000 0.491 131 G N 0.492 108.562 108.800 -1.217 0.000 2.531 131 G HA2 0.689 4.650 3.960 0.002 0.000 0.313 131 G HA3 0.689 4.650 3.960 0.002 0.000 0.313 131 G C -0.515 174.241 174.900 -0.241 0.000 1.238 131 G CA -0.438 44.161 45.100 -0.833 0.000 0.994 131 G HN 1.642 nan 8.290 nan 0.000 0.493 132 S N -2.469 113.240 115.700 0.015 0.000 2.550 132 S HA 0.579 5.050 4.470 0.002 0.000 0.270 132 S C 0.832 175.454 174.600 0.037 0.000 1.145 132 S CA 0.287 58.492 58.200 0.009 0.000 0.852 132 S CB 1.429 64.639 63.200 0.015 0.000 1.119 132 S HN 1.535 nan 8.310 nan 0.000 0.465 133 A N 1.619 124.434 122.820 -0.008 0.000 1.978 133 A HA 0.201 4.523 4.320 0.002 0.000 0.220 133 A C 2.197 179.757 177.584 -0.040 0.000 1.170 133 A CA 2.065 54.083 52.037 -0.032 0.000 0.636 133 A CB -1.406 17.577 19.000 -0.028 0.000 0.810 133 A HN 1.544 nan 8.150 nan 0.000 0.448 134 A N -0.736 122.078 122.820 -0.009 0.000 1.897 134 A HA 0.097 4.418 4.320 0.002 0.000 0.215 134 A C 2.105 179.692 177.584 0.005 0.000 1.181 134 A CA 1.468 53.505 52.037 -0.000 0.000 0.620 134 A CB -0.530 18.482 19.000 0.020 0.000 0.821 134 A HN 0.606 nan 8.150 nan 0.000 0.443 135 L N -0.083 121.172 121.223 0.054 0.000 2.017 135 L HA -0.105 4.236 4.340 0.002 0.000 0.208 135 L C 2.322 179.161 176.870 -0.052 0.000 1.073 135 L CA 2.465 57.355 54.840 0.083 0.000 0.745 135 L CB -0.420 41.784 42.059 0.241 0.000 0.894 135 L HN 0.394 nan 8.230 nan 0.000 0.432 136 K N -0.806 119.426 120.400 -0.279 0.000 2.057 136 K HA -0.175 4.147 4.320 0.002 0.000 0.207 136 K C 2.001 178.405 176.600 -0.327 0.000 1.049 136 K CA 1.274 57.139 56.287 -0.703 0.000 0.931 136 K CB -0.243 31.715 32.500 -0.904 0.000 0.714 136 K HN 0.472 nan 8.250 nan 0.000 0.440 137 A N 0.974 123.685 122.820 -0.181 0.000 1.940 137 A HA -0.145 4.176 4.320 0.002 0.000 0.219 137 A C 2.263 179.798 177.584 -0.083 0.000 1.176 137 A CA 1.960 53.931 52.037 -0.110 0.000 0.631 137 A CB -0.656 18.302 19.000 -0.070 0.000 0.814 137 A HN 0.469 nan 8.150 nan 0.000 0.446 138 A N -0.139 122.640 122.820 -0.069 0.000 1.898 138 A HA 0.046 4.367 4.320 0.002 0.000 0.216 138 A C 2.363 179.924 177.584 -0.037 0.000 1.181 138 A CA 2.090 54.102 52.037 -0.043 0.000 0.620 138 A CB -1.201 17.783 19.000 -0.027 0.000 0.819 138 A HN 1.154 nan 8.150 nan 0.000 0.442 139 V N -1.505 118.383 119.914 -0.043 0.000 2.358 139 V HA -0.187 3.935 4.120 0.002 0.000 0.246 139 V C 1.777 177.852 176.094 -0.032 0.000 1.047 139 V CA 2.436 64.727 62.300 -0.016 0.000 1.035 139 V CB -1.051 30.798 31.823 0.043 0.000 0.658 139 V HN 0.371 nan 8.190 nan 0.000 0.452 140 D N 0.567 120.923 120.400 -0.073 0.000 2.123 140 D HA -0.158 4.483 4.640 0.002 0.000 0.196 140 D C 2.118 178.392 176.300 -0.043 0.000 0.992 140 D CA 1.981 55.942 54.000 -0.064 0.000 0.833 140 D CB -0.313 40.431 40.800 -0.094 0.000 0.954 140 D HN 0.571 nan 8.370 nan 0.000 0.455 141 K N 0.513 120.886 120.400 -0.045 0.000 2.057 141 K HA -0.081 4.240 4.320 0.002 0.000 0.206 141 K C 2.029 178.612 176.600 -0.029 0.000 1.050 141 K CA 1.122 57.387 56.287 -0.036 0.000 0.935 141 K CB -0.045 32.432 32.500 -0.038 0.000 0.715 141 K HN 0.029 nan 8.250 nan 0.000 0.439 142 A N 0.860 123.665 122.820 -0.025 0.000 1.883 142 A HA -0.153 4.168 4.320 0.002 0.000 0.217 142 A C 2.274 179.851 177.584 -0.011 0.000 1.186 142 A CA 1.909 53.936 52.037 -0.017 0.000 0.624 142 A CB -0.818 18.178 19.000 -0.006 0.000 0.822 142 A HN 0.175 nan 8.150 nan 0.000 0.444 143 V N -0.183 119.727 119.914 -0.007 0.000 2.261 143 V HA -0.266 3.856 4.120 0.002 0.000 0.246 143 V C 3.060 179.149 176.094 -0.009 0.000 1.047 143 V CA 2.087 64.385 62.300 -0.003 0.000 1.015 143 V CB -1.322 30.502 31.823 0.002 0.000 0.642 143 V HN 0.633 nan 8.190 nan 0.000 0.446 144 A N -0.598 122.213 122.820 -0.016 0.000 2.024 144 A HA -0.175 4.147 4.320 0.002 0.000 0.220 144 A C 2.227 179.801 177.584 -0.017 0.000 1.164 144 A CA 2.032 54.059 52.037 -0.017 0.000 0.643 144 A CB -0.482 18.505 19.000 -0.022 0.000 0.806 144 A HN 0.523 nan 8.150 nan 0.000 0.451 145 S N -1.363 114.325 115.700 -0.019 0.000 2.671 145 S HA 0.373 4.844 4.470 0.002 0.000 0.220 145 S C 1.291 175.882 174.600 -0.016 0.000 0.951 145 S CA 0.632 58.819 58.200 -0.022 0.000 0.932 145 S CB -0.075 63.107 63.200 -0.031 0.000 0.777 145 S HN 1.571 nan 8.310 nan 0.000 0.508 146 G N 1.181 109.976 108.800 -0.007 0.000 2.143 146 G HA2 -0.245 3.716 3.960 0.002 0.000 0.248 146 G HA3 -0.245 3.716 3.960 0.002 0.000 0.248 146 G C 0.088 174.994 174.900 0.010 0.000 0.991 146 G CA 0.112 45.214 45.100 0.004 0.000 0.689 146 G HN 0.426 nan 8.290 nan 0.000 0.522 147 V N 0.373 120.290 119.914 0.004 0.000 2.607 147 V HA 0.500 4.621 4.120 0.002 0.000 0.289 147 V C 1.035 177.144 176.094 0.024 0.000 1.053 147 V CA -0.706 61.600 62.300 0.011 0.000 0.996 147 V CB 1.886 33.709 31.823 0.001 0.000 0.995 147 V HN 0.235 nan 8.190 nan 0.000 0.476 148 V N 5.211 125.146 119.914 0.036 0.000 2.432 148 V HA 0.291 4.413 4.120 0.002 0.000 0.271 148 V C -0.009 176.113 176.094 0.046 0.000 1.046 148 V CA -0.264 62.064 62.300 0.046 0.000 0.945 148 V CB 1.330 33.189 31.823 0.060 0.000 0.992 148 V HN 0.600 nan 8.190 nan 0.000 0.471 149 V N 6.215 126.156 119.914 0.045 0.000 2.409 149 V HA 0.516 4.637 4.120 0.002 0.000 0.291 149 V C -0.232 175.893 176.094 0.052 0.000 1.020 149 V CA -0.476 61.853 62.300 0.049 0.000 0.848 149 V CB 1.857 33.708 31.823 0.047 0.000 0.990 149 V HN 0.621 nan 8.190 nan 0.000 0.430 150 V N 3.550 123.498 119.914 0.056 0.000 2.604 150 V HA 0.963 5.084 4.120 0.002 0.000 0.305 150 V C 0.085 176.213 176.094 0.057 0.000 1.043 150 V CA -0.463 61.871 62.300 0.057 0.000 0.888 150 V CB 1.691 33.552 31.823 0.063 0.000 0.995 150 V HN 1.024 nan 8.190 nan 0.000 0.429 151 A N 2.935 125.784 122.820 0.048 0.000 2.539 151 A HA 0.942 5.263 4.320 0.002 0.000 0.296 151 A C -0.190 177.416 177.584 0.037 0.000 1.073 151 A CA -0.299 51.764 52.037 0.043 0.000 0.700 151 A CB 1.628 20.647 19.000 0.031 0.000 1.296 151 A HN 1.574 nan 8.150 nan 0.000 0.405 152 A N 0.557 123.404 122.820 0.045 0.000 2.477 152 A HA 0.514 4.836 4.320 0.002 0.000 0.246 152 A C 1.371 178.960 177.584 0.008 0.000 1.078 152 A CA 0.412 52.477 52.037 0.046 0.000 0.770 152 A CB -0.049 18.991 19.000 0.067 0.000 1.011 152 A HN 2.186 nan 8.150 nan 0.000 0.494 153 A N 2.194 125.015 122.820 0.001 0.000 2.015 153 A HA 0.441 4.762 4.320 0.002 0.000 0.219 153 A C 1.482 179.038 177.584 -0.047 0.000 1.163 153 A CA 1.680 53.689 52.037 -0.047 0.000 0.646 153 A CB -0.844 18.121 19.000 -0.058 0.000 0.806 153 A HN 2.836 nan 8.150 nan 0.000 0.448 154 G N -1.750 107.051 108.800 0.002 0.000 2.459 154 G HA2 0.038 3.999 3.960 0.002 0.000 0.685 154 G HA3 0.038 3.999 3.960 0.002 0.000 0.685 154 G C -0.772 174.167 174.900 0.064 0.000 1.303 154 G CA -0.227 44.878 45.100 0.008 0.000 0.907 154 G HN 0.218 nan 8.290 nan 0.000 0.632 155 N N 0.388 119.124 118.700 0.061 0.000 2.467 155 N HA 0.191 4.932 4.740 0.002 0.000 0.278 155 N C 0.761 176.339 175.510 0.112 0.000 1.306 155 N CA -0.220 52.905 53.050 0.125 0.000 0.905 155 N CB 1.051 39.545 38.487 0.011 0.000 1.236 155 N HN 0.547 nan 8.380 nan 0.000 0.509 156 E N 0.046 120.291 120.200 0.075 0.000 2.474 156 E HA 0.138 4.490 4.350 0.002 0.000 0.194 156 E C 1.438 178.075 176.600 0.062 0.000 1.041 156 E CA -0.039 56.392 56.400 0.052 0.000 0.874 156 E CB 0.260 29.971 29.700 0.018 0.000 0.914 156 E HN 0.421 nan 8.360 nan 0.000 0.498 157 G N 1.806 110.653 108.800 0.079 0.000 2.574 157 G HA2 -0.336 3.625 3.960 0.002 0.000 0.286 157 G HA3 -0.336 3.625 3.960 0.002 0.000 0.286 157 G C 0.339 175.282 174.900 0.072 0.000 1.212 157 G CA 0.707 45.851 45.100 0.074 0.000 0.979 157 G HN 0.384 nan 8.290 nan 0.000 0.557 158 T N -2.995 111.622 114.554 0.104 0.000 2.867 158 T HA 0.662 5.013 4.350 0.002 0.000 0.282 158 T C -0.002 174.759 174.700 0.101 0.000 1.000 158 T CA 0.633 62.819 62.100 0.143 0.000 1.042 158 T CB 1.952 70.945 68.868 0.209 0.000 0.973 158 T HN 1.716 nan 8.240 nan 0.000 0.465 159 S N 1.996 117.758 115.700 0.103 0.000 2.293 159 S HA 0.566 5.038 4.470 0.002 0.000 0.154 159 S C 0.969 175.616 174.600 0.078 0.000 1.602 159 S CA 0.264 58.509 58.200 0.074 0.000 1.260 159 S CB -0.745 62.486 63.200 0.052 0.000 1.270 159 S HN 1.742 nan 8.310 nan 0.000 0.416 160 G N 3.167 112.009 108.800 0.070 0.000 2.675 160 G HA2 -0.353 3.608 3.960 0.002 0.000 0.312 160 G HA3 -0.353 3.608 3.960 0.002 0.000 0.312 160 G C 0.921 175.851 174.900 0.049 0.000 1.186 160 G CA 1.112 46.243 45.100 0.051 0.000 0.965 160 G HN 1.783 nan 8.290 nan 0.000 0.548 161 S N -0.735 114.988 115.700 0.040 0.000 2.733 161 S HA 0.617 5.088 4.470 0.002 0.000 0.247 161 S C 0.637 175.304 174.600 0.112 0.000 1.043 161 S CA 1.052 59.250 58.200 -0.004 0.000 1.066 161 S CB 0.626 63.800 63.200 -0.042 0.000 1.045 161 S HN 1.093 nan 8.310 nan 0.000 0.586 162 S N 2.176 117.971 115.700 0.159 0.000 2.610 162 S HA 0.561 5.032 4.470 0.002 0.000 0.273 162 S C 0.059 174.768 174.600 0.182 0.000 1.274 162 S CA -0.451 57.845 58.200 0.160 0.000 1.023 162 S CB 1.490 64.735 63.200 0.075 0.000 0.962 162 S HN 0.465 nan 8.310 nan 0.000 0.523 163 S N 1.071 116.795 115.700 0.039 0.000 2.549 163 S HA 0.215 4.686 4.470 0.002 0.000 0.279 163 S C 1.000 175.527 174.600 -0.122 0.000 1.321 163 S CA -0.213 57.883 58.200 -0.174 0.000 1.054 163 S CB 0.175 63.235 63.200 -0.234 0.000 0.899 163 S HN 0.850 nan 8.310 nan 0.000 0.497 164 T N 1.618 116.073 114.554 -0.166 0.000 3.174 164 T HA 0.278 4.629 4.350 0.002 0.000 0.269 164 T C 0.032 174.644 174.700 -0.147 0.000 1.017 164 T CA -0.387 61.647 62.100 -0.109 0.000 0.899 164 T CB -0.281 68.557 68.868 -0.049 0.000 1.077 164 T HN 0.323 nan 8.240 nan 0.000 0.552 165 V N 2.380 122.160 119.914 -0.224 0.000 2.521 165 V HA 0.551 4.672 4.120 0.002 0.000 0.286 165 V C 1.391 177.305 176.094 -0.301 0.000 1.034 165 V CA -0.230 61.919 62.300 -0.252 0.000 1.045 165 V CB 0.425 32.069 31.823 -0.298 0.000 0.974 165 V HN 0.637 nan 8.190 nan 0.000 0.480 166 G N 3.551 112.214 108.800 -0.228 0.000 2.557 166 G HA2 0.447 4.408 3.960 0.002 0.000 0.292 166 G HA3 0.447 4.408 3.960 0.002 0.000 0.292 166 G C -1.160 173.521 174.900 -0.365 0.000 1.237 166 G CA -0.447 44.526 45.100 -0.212 0.000 0.978 166 G HN 0.544 nan 8.290 nan 0.000 0.498 167 Y N 0.017 120.236 120.300 -0.135 0.000 2.323 167 Y HA 0.329 4.880 4.550 0.003 0.000 0.331 167 Y C -1.054 174.783 175.900 -0.105 0.000 1.092 167 Y CA -1.910 56.071 58.100 -0.197 0.000 1.150 167 Y CB 2.444 40.800 38.460 -0.173 0.000 1.200 167 Y HN 0.334 nan 8.280 nan 0.000 0.472 168 P HA -0.002 nan 4.420 nan 0.000 0.249 168 P C 1.259 178.532 177.300 -0.045 0.000 1.229 168 P CA 0.825 63.977 63.100 0.088 0.000 0.788 168 P CB 0.240 32.072 31.700 0.221 0.000 1.072 169 G N 1.456 110.189 108.800 -0.111 0.000 2.475 169 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 169 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 169 G C 1.702 176.476 174.900 -0.209 0.000 1.125 169 G CA 0.556 45.580 45.100 -0.127 0.000 0.755 169 G HN 0.289 nan 8.290 nan 0.000 0.565 170 K N -0.782 119.363 120.400 -0.424 0.000 2.209 170 K HA -0.049 4.272 4.320 0.002 0.000 0.204 170 K C -0.038 176.387 176.600 -0.291 0.000 1.048 170 K CA 0.213 56.187 56.287 -0.522 0.000 0.940 170 K CB -0.130 31.734 32.500 -1.060 0.000 0.729 170 K HN 0.378 nan 8.250 nan 0.000 0.451 171 Y N 1.141 121.399 120.300 -0.070 0.000 2.402 171 Y HA 0.060 4.611 4.550 0.002 0.000 0.333 171 Y C -1.485 174.405 175.900 -0.016 0.000 1.076 171 Y CA -2.763 55.337 58.100 0.000 0.000 1.299 171 Y CB 0.350 38.844 38.460 0.057 0.000 1.197 171 Y HN 0.085 nan 8.280 nan 0.000 0.517 172 P HA -0.206 nan 4.420 nan 0.000 0.220 172 P C 1.222 178.557 177.300 0.058 0.000 1.144 172 P CA 1.933 65.075 63.100 0.070 0.000 0.800 172 P CB 0.102 31.835 31.700 0.055 0.000 0.772 173 S N -1.829 113.916 115.700 0.075 0.000 2.453 173 S HA 0.019 4.490 4.470 0.002 0.000 0.231 173 S C 0.954 175.586 174.600 0.053 0.000 1.005 173 S CA 0.123 58.351 58.200 0.047 0.000 0.949 173 S CB -0.999 62.218 63.200 0.028 0.000 0.774 173 S HN -0.071 nan 8.310 nan 0.000 0.510 174 V N 1.989 121.949 119.914 0.077 0.000 2.617 174 V HA 0.420 4.541 4.120 0.002 0.000 0.298 174 V C -0.023 176.093 176.094 0.037 0.000 1.048 174 V CA -0.883 61.456 62.300 0.065 0.000 0.964 174 V CB 1.400 33.280 31.823 0.095 0.000 1.004 174 V HN 0.375 nan 8.190 nan 0.000 0.466 175 I N 3.657 124.248 120.570 0.034 0.000 2.312 175 I HA 0.490 4.661 4.170 0.002 0.000 0.291 175 I C 0.538 176.665 176.117 0.017 0.000 1.031 175 I CA 0.082 61.396 61.300 0.024 0.000 1.293 175 I CB 1.191 39.213 38.000 0.035 0.000 1.403 175 I HN 0.690 nan 8.210 nan 0.000 0.484 176 A N 7.096 129.913 122.820 -0.005 0.000 2.260 176 A HA 0.690 5.012 4.320 0.002 0.000 0.308 176 A C -0.443 177.133 177.584 -0.013 0.000 1.254 176 A CA -0.447 51.576 52.037 -0.024 0.000 0.874 176 A CB 0.642 19.600 19.000 -0.070 0.000 1.153 176 A HN 0.468 nan 8.150 nan 0.000 0.527 177 V N 2.774 122.692 119.914 0.007 0.000 2.417 177 V HA 0.661 4.782 4.120 0.002 0.000 0.291 177 V C 0.925 177.034 176.094 0.025 0.000 1.024 177 V CA -0.115 62.202 62.300 0.028 0.000 0.861 177 V CB 1.403 33.261 31.823 0.058 0.000 0.985 177 V HN 1.082 nan 8.190 nan 0.000 0.436 178 G N 2.672 111.481 108.800 0.014 0.000 2.491 178 G HA2 0.724 4.685 3.960 0.002 0.000 0.327 178 G HA3 0.724 4.685 3.960 0.002 0.000 0.327 178 G C -0.585 174.335 174.900 0.033 0.000 1.189 178 G CA -0.374 44.728 45.100 0.004 0.000 0.956 178 G HN 1.079 nan 8.290 nan 0.000 0.491 179 A N -0.379 122.455 122.820 0.024 0.000 2.330 179 A HA 0.735 5.057 4.320 0.002 0.000 0.327 179 A C -0.055 177.502 177.584 -0.045 0.000 1.155 179 A CA -0.496 51.568 52.037 0.046 0.000 0.803 179 A CB 1.315 20.435 19.000 0.200 0.000 1.208 179 A HN 1.835 nan 8.150 nan 0.000 0.477 180 V N 0.443 120.360 119.914 0.005 0.000 2.815 180 V HA 0.772 4.893 4.120 0.002 0.000 0.314 180 V C -0.284 175.826 176.094 0.027 0.000 1.064 180 V CA -0.789 61.522 62.300 0.019 0.000 0.952 180 V CB 1.617 33.490 31.823 0.083 0.000 1.020 180 V HN 0.957 nan 8.190 nan 0.000 0.439 181 D N 1.934 122.350 120.400 0.026 0.000 2.478 181 D HA 0.230 4.871 4.640 0.002 0.000 0.274 181 D C 1.524 177.868 176.300 0.074 0.000 1.234 181 D CA 0.227 54.254 54.000 0.045 0.000 1.069 181 D CB 0.652 41.462 40.800 0.017 0.000 1.113 181 D HN 0.797 nan 8.370 nan 0.000 0.571 182 S N -1.080 114.658 115.700 0.062 0.000 2.419 182 S HA -0.217 4.254 4.470 0.002 0.000 0.235 182 S C 1.752 176.405 174.600 0.089 0.000 1.019 182 S CA 1.318 59.569 58.200 0.084 0.000 0.982 182 S CB -1.047 62.003 63.200 -0.250 0.000 0.789 182 S HN 0.596 nan 8.310 nan 0.000 0.490 183 S N 1.581 117.303 115.700 0.036 0.000 2.603 183 S HA 0.093 4.564 4.470 0.002 0.000 0.220 183 S C 0.598 175.230 174.600 0.053 0.000 0.967 183 S CA 0.400 58.622 58.200 0.036 0.000 0.920 183 S CB -0.654 62.551 63.200 0.009 0.000 0.773 183 S HN 0.536 nan 8.310 nan 0.000 0.529 184 N N -0.245 118.498 118.700 0.073 0.000 2.925 184 N HA -0.155 4.586 4.740 0.002 0.000 0.244 184 N C -0.303 175.277 175.510 0.117 0.000 1.000 184 N CA 1.336 54.433 53.050 0.077 0.000 0.895 184 N CB -1.528 36.987 38.487 0.046 0.000 1.119 184 N HN 0.657 nan 8.380 nan 0.000 0.569 185 Q N 1.410 121.274 119.800 0.108 0.000 2.288 185 Q HA 0.287 4.629 4.340 0.002 0.000 0.254 185 Q C 0.234 176.310 176.000 0.127 0.000 0.932 185 Q CA -0.267 55.621 55.803 0.142 0.000 0.902 185 Q CB 0.724 29.500 28.738 0.064 0.000 1.203 185 Q HN 0.213 nan 8.270 nan 0.000 0.415 186 R N 2.424 123.018 120.500 0.156 0.000 2.449 186 R HA 0.286 4.627 4.340 0.002 0.000 0.296 186 R C -0.833 175.354 176.300 -0.188 0.000 1.047 186 R CA 0.218 56.238 56.100 -0.134 0.000 1.018 186 R CB 0.196 30.213 30.300 -0.472 0.000 0.962 186 R HN 0.764 nan 8.270 nan 0.000 0.428 187 A N 3.327 125.952 122.820 -0.325 0.000 2.488 187 A HA 0.062 4.384 4.320 0.002 0.000 0.249 187 A C 1.423 178.654 177.584 -0.588 0.000 1.083 187 A CA 0.298 51.982 52.037 -0.589 0.000 0.768 187 A CB 0.455 18.740 19.000 -1.191 0.000 1.017 187 A HN 1.013 nan 8.150 nan 0.000 0.496 188 S N 2.218 117.685 115.700 -0.389 0.000 2.407 188 S HA -0.277 4.194 4.470 0.002 0.000 0.235 188 S C 1.357 175.896 174.600 -0.103 0.000 1.036 188 S CA 2.027 60.122 58.200 -0.175 0.000 1.013 188 S CB -0.888 62.280 63.200 -0.055 0.000 0.820 188 S HN 1.202 nan 8.310 nan 0.000 0.476 189 F N 1.897 121.855 119.950 0.013 0.000 2.367 189 F HA 0.417 4.945 4.527 0.002 0.000 0.298 189 F C 1.129 176.928 175.800 -0.000 0.000 1.094 189 F CA -0.299 57.707 58.000 0.010 0.000 1.409 189 F CB -1.205 37.802 39.000 0.011 0.000 1.064 189 F HN 0.115 nan 8.300 nan 0.000 0.528 190 S N 1.661 117.277 115.700 -0.141 0.000 2.555 190 S HA 0.096 4.568 4.470 0.002 0.000 0.293 190 S C 0.506 175.096 174.600 -0.015 0.000 1.248 190 S CA -0.343 57.844 58.200 -0.022 0.000 1.096 190 S CB -0.382 62.711 63.200 -0.178 0.000 0.881 190 S HN 0.400 nan 8.310 nan 0.000 0.498 191 S N 2.977 118.682 115.700 0.008 0.000 2.566 191 S HA 0.296 4.767 4.470 0.002 0.000 0.280 191 S C 0.103 174.604 174.600 -0.164 0.000 1.343 191 S CA -0.219 57.943 58.200 -0.064 0.000 1.036 191 S CB 0.635 63.793 63.200 -0.070 0.000 0.866 191 S HN 0.860 nan 8.310 nan 0.000 0.526 192 V N -0.850 118.913 119.914 -0.251 0.000 3.040 192 V HA 1.092 5.213 4.120 0.002 0.000 0.312 192 V C 0.086 175.717 176.094 -0.773 0.000 1.115 192 V CA -0.018 61.989 62.300 -0.488 0.000 0.998 192 V CB 1.283 32.829 31.823 -0.462 0.000 1.042 192 V HN 1.269 nan 8.190 nan 0.000 0.433 193 G N 2.340 110.315 108.800 -1.375 0.000 2.359 193 G HA2 0.317 4.279 3.960 0.002 0.000 0.314 193 G HA3 0.317 4.279 3.960 0.002 0.000 0.314 193 G C -2.789 171.511 174.900 -1.001 0.000 1.364 193 G CA 0.067 44.193 45.100 -1.623 0.000 0.978 193 G HN 0.629 nan 8.290 nan 0.000 0.615 194 P HA 0.009 nan 4.420 nan 0.000 0.222 194 P C 0.928 178.115 177.300 -0.189 0.000 1.147 194 P CA 1.297 64.254 63.100 -0.239 0.000 0.790 194 P CB 0.176 31.832 31.700 -0.074 0.000 0.780 195 E N -0.615 119.441 120.200 -0.240 0.000 2.502 195 E HA 0.048 4.399 4.350 0.002 0.000 0.194 195 E C 0.670 177.169 176.600 -0.168 0.000 1.062 195 E CA -0.149 56.143 56.400 -0.180 0.000 0.867 195 E CB -0.777 28.801 29.700 -0.202 0.000 0.888 195 E HN 0.194 nan 8.360 nan 0.000 0.510 196 L N 1.451 122.552 121.223 -0.203 0.000 2.410 196 L HA 0.084 4.426 4.340 0.002 0.000 0.273 196 L C 0.384 177.206 176.870 -0.079 0.000 1.144 196 L CA 0.520 55.269 54.840 -0.151 0.000 0.863 196 L CB 0.685 42.627 42.059 -0.195 0.000 1.140 196 L HN -0.091 nan 8.230 nan 0.000 0.463 197 D N 3.749 124.122 120.400 -0.045 0.000 2.468 197 D HA 0.101 4.742 4.640 0.002 0.000 0.243 197 D C 0.195 176.503 176.300 0.013 0.000 0.994 197 D CA 1.347 55.340 54.000 -0.013 0.000 0.932 197 D CB 0.367 41.163 40.800 -0.005 0.000 1.078 197 D HN 0.421 nan 8.370 nan 0.000 0.473 198 V N -2.154 117.771 119.914 0.019 0.000 3.160 198 V HA 0.647 4.768 4.120 0.002 0.000 0.310 198 V C -1.206 174.914 176.094 0.043 0.000 1.181 198 V CA -1.010 61.314 62.300 0.040 0.000 1.047 198 V CB 2.758 34.606 31.823 0.042 0.000 1.068 198 V HN -0.139 nan 8.190 nan 0.000 0.441 199 M N 1.880 121.516 119.600 0.060 0.000 2.465 199 M HA 0.926 5.407 4.480 0.002 0.000 0.316 199 M C -0.235 176.090 176.300 0.041 0.000 1.121 199 M CA -0.447 54.889 55.300 0.060 0.000 0.934 199 M CB 1.486 34.150 32.600 0.106 0.000 1.692 199 M HN 1.297 nan 8.290 nan 0.000 0.444 200 A N 3.192 126.026 122.820 0.023 0.000 2.527 200 A HA 0.973 5.295 4.320 0.002 0.000 0.293 200 A C -2.810 174.718 177.584 -0.094 0.000 1.117 200 A CA -1.619 50.390 52.037 -0.046 0.000 0.723 200 A CB 1.369 20.372 19.000 0.006 0.000 1.313 200 A HN 0.512 nan 8.150 nan 0.000 0.411 201 P HA 0.274 nan 4.420 nan 0.000 0.266 201 P C 0.556 177.823 177.300 -0.055 0.000 1.215 201 P CA 0.788 63.773 63.100 -0.192 0.000 0.763 201 P CB 0.707 32.222 31.700 -0.308 0.000 0.806 202 G N 1.995 110.854 108.800 0.098 0.000 4.530 202 G HA2 0.302 4.263 3.960 0.002 0.000 0.284 202 G HA3 0.302 4.263 3.960 0.002 0.000 0.284 202 G C -0.715 174.370 174.900 0.308 0.000 1.008 202 G CA 0.002 45.236 45.100 0.224 0.000 0.770 202 G HN 0.379 nan 8.290 nan 0.000 0.424 203 V N 0.384 120.442 119.914 0.239 0.000 2.487 203 V HA 0.594 4.716 4.120 0.002 0.000 0.298 203 V C 0.898 177.099 176.094 0.178 0.000 1.028 203 V CA -0.484 61.960 62.300 0.240 0.000 0.860 203 V CB 1.400 33.337 31.823 0.189 0.000 0.991 203 V HN 0.327 nan 8.190 nan 0.000 0.427 204 S N 4.166 119.965 115.700 0.165 0.000 3.550 204 S HA -0.135 4.336 4.470 0.002 0.000 0.372 204 S C 0.132 174.835 174.600 0.172 0.000 0.966 204 S CA -0.039 58.245 58.200 0.139 0.000 1.229 204 S CB -0.959 62.304 63.200 0.104 0.000 0.917 204 S HN 0.482 nan 8.310 nan 0.000 0.496 205 I N 2.685 123.390 120.570 0.225 0.000 2.452 205 I HA 0.163 4.334 4.170 0.002 0.000 0.287 205 I C 0.997 177.294 176.117 0.300 0.000 1.079 205 I CA 0.252 61.719 61.300 0.279 0.000 1.387 205 I CB 0.520 38.724 38.000 0.339 0.000 1.404 205 I HN 0.385 nan 8.210 nan 0.000 0.522 206 Q N 4.540 124.462 119.800 0.204 0.000 2.294 206 Q HA 0.400 4.741 4.340 0.002 0.000 0.257 206 Q C -0.177 175.855 176.000 0.054 0.000 0.955 206 Q CA 0.041 55.954 55.803 0.182 0.000 0.936 206 Q CB 2.046 30.875 28.738 0.151 0.000 1.188 206 Q HN 0.700 nan 8.270 nan 0.000 0.420 207 S N 0.622 116.271 115.700 -0.084 0.000 2.671 207 S HA 0.453 4.924 4.470 0.002 0.000 0.277 207 S C -0.905 173.496 174.600 -0.333 0.000 1.165 207 S CA -0.596 57.363 58.200 -0.402 0.000 0.822 207 S CB 1.227 63.750 63.200 -1.129 0.000 1.150 207 S HN 0.654 nan 8.310 nan 0.000 0.479 208 T N 1.580 115.741 114.554 -0.655 0.000 2.934 208 T HA 0.456 4.808 4.350 0.002 0.000 0.306 208 T C -0.133 174.343 174.700 -0.372 0.000 1.042 208 T CA -0.072 61.475 62.100 -0.920 0.000 1.145 208 T CB -0.481 67.728 68.868 -1.098 0.000 0.982 208 T HN 0.440 nan 8.240 nan 0.000 0.544 209 L N 3.530 124.628 121.223 -0.209 0.000 2.354 209 L HA 0.518 4.859 4.340 0.002 0.000 0.264 209 L C -2.456 174.471 176.870 0.095 0.000 1.008 209 L CA -3.175 51.669 54.840 0.007 0.000 0.819 209 L CB 2.383 44.484 42.059 0.070 0.000 1.339 209 L HN 0.396 nan 8.230 nan 0.000 0.420 210 P HA 0.066 nan 4.420 nan 0.000 0.265 210 P C 0.336 177.668 177.300 0.055 0.000 1.193 210 P CA 0.580 63.727 63.100 0.078 0.000 0.765 210 P CB 0.516 32.245 31.700 0.049 0.000 0.823 211 G N 2.991 111.804 108.800 0.022 0.000 2.291 211 G HA2 -0.286 3.676 3.960 0.002 0.000 0.271 211 G HA3 -0.286 3.676 3.960 0.002 0.000 0.271 211 G C 0.376 175.228 174.900 -0.079 0.000 1.099 211 G CA 0.050 45.134 45.100 -0.026 0.000 0.919 211 G HN 0.766 nan 8.290 nan 0.000 0.496 212 N N -1.414 117.147 118.700 -0.231 0.000 2.705 212 N HA -0.188 4.553 4.740 0.002 0.000 0.255 212 N C 0.193 175.618 175.510 -0.142 0.000 1.008 212 N CA 2.171 54.943 53.050 -0.464 0.000 0.742 212 N CB -0.755 37.514 38.487 -0.364 0.000 0.906 212 N HN 1.008 nan 8.380 nan 0.000 0.541 213 K N 0.137 120.556 120.400 0.032 0.000 2.395 213 K HA 0.587 4.908 4.320 0.002 0.000 0.245 213 K C -1.100 175.605 176.600 0.176 0.000 1.017 213 K CA -0.620 55.759 56.287 0.153 0.000 0.852 213 K CB 1.237 33.796 32.500 0.098 0.000 1.311 213 K HN 0.107 nan 8.250 nan 0.000 0.452 214 Y N -0.950 119.435 120.300 0.142 0.000 2.492 214 Y HA 0.626 5.177 4.550 0.003 0.000 0.346 214 Y C 0.185 176.149 175.900 0.107 0.000 0.997 214 Y CA -0.518 57.648 58.100 0.110 0.000 1.025 214 Y CB 2.817 41.325 38.460 0.081 0.000 1.263 214 Y HN 0.733 nan 8.280 nan 0.000 0.454 215 G N 0.358 109.331 108.800 0.289 0.000 2.576 215 G HA2 0.635 4.597 3.960 0.002 0.000 0.290 215 G HA3 0.635 4.597 3.960 0.002 0.000 0.290 215 G C -2.003 173.095 174.900 0.330 0.000 1.442 215 G CA -0.601 44.641 45.100 0.237 0.000 0.792 215 G HN 0.738 nan 8.290 nan 0.000 0.491 216 A N 0.231 123.186 122.820 0.225 0.000 2.306 216 A HA 0.857 5.178 4.320 0.002 0.000 0.314 216 A C -0.028 177.581 177.584 0.040 0.000 1.164 216 A CA -0.410 51.761 52.037 0.223 0.000 0.822 216 A CB 0.969 20.058 19.000 0.149 0.000 1.130 216 A HN 0.583 nan 8.150 nan 0.000 0.496 217 K N 0.834 121.205 120.400 -0.049 0.000 2.435 217 K HA 0.662 4.983 4.320 0.002 0.000 0.251 217 K C -1.137 175.449 176.600 -0.025 0.000 0.954 217 K CA -0.600 55.567 56.287 -0.199 0.000 0.820 217 K CB 2.469 34.636 32.500 -0.555 0.000 1.292 217 K HN 0.591 nan 8.250 nan 0.000 0.436 218 S N 0.024 115.689 115.700 -0.059 0.000 2.513 218 S HA 0.895 5.366 4.470 0.002 0.000 0.299 218 S C -0.703 173.752 174.600 -0.243 0.000 1.087 218 S CA -0.702 57.479 58.200 -0.031 0.000 1.012 218 S CB 1.890 65.094 63.200 0.007 0.000 1.044 218 S HN 0.886 nan 8.310 nan 0.000 0.485 219 G N 1.253 109.960 108.800 -0.155 0.000 2.352 219 G HA2 0.351 4.312 3.960 0.002 0.000 0.305 219 G HA3 0.351 4.312 3.960 0.002 0.000 0.305 219 G C -0.387 174.606 174.900 0.155 0.000 1.537 219 G CA -0.329 44.609 45.100 -0.270 0.000 0.959 219 G HN 0.868 nan 8.290 nan 0.000 0.668 223 A N -0.468 122.500 122.820 0.246 0.000 1.874 223 A HA 0.022 4.343 4.320 0.002 0.000 0.214 223 A C 2.073 179.798 177.584 0.235 0.000 1.189 223 A CA 2.108 54.288 52.037 0.239 0.000 0.615 223 A CB -0.876 18.214 19.000 0.150 0.000 0.830 223 A HN 0.420 nan 8.150 nan 0.000 0.443 224 S N 0.257 116.055 115.700 0.162 0.000 2.378 224 S HA -0.151 4.321 4.470 0.002 0.000 0.229 224 S C 0.132 174.802 174.600 0.116 0.000 1.052 224 S CA 2.072 60.345 58.200 0.123 0.000 1.084 224 S CB -0.901 62.356 63.200 0.095 0.000 0.950 224 S HN 0.520 nan 8.310 nan 0.000 0.440 225 P HA -0.119 nan 4.420 nan 0.000 0.218 225 P C 0.561 177.873 177.300 0.019 0.000 1.148 225 P CA 1.576 64.693 63.100 0.029 0.000 0.822 225 P CB -0.379 31.303 31.700 -0.031 0.000 0.784 226 H N -0.569 118.532 119.070 0.052 0.000 2.421 226 H HA -0.062 4.495 4.556 0.002 0.000 0.298 226 H C 1.999 177.356 175.328 0.049 0.000 1.087 226 H CA 1.293 57.372 56.048 0.050 0.000 1.330 226 H CB -0.853 28.940 29.762 0.052 0.000 1.388 226 H HN -0.033 nan 8.280 nan 0.000 0.526 227 V N 0.226 120.245 119.914 0.175 0.000 2.407 227 V HA -0.130 3.991 4.120 0.002 0.000 0.245 227 V C 2.543 178.692 176.094 0.092 0.000 1.041 227 V CA 1.311 63.681 62.300 0.115 0.000 1.040 227 V CB -0.869 31.012 31.823 0.096 0.000 0.671 227 V HN 0.549 nan 8.190 nan 0.000 0.455 228 A N 0.913 123.784 122.820 0.085 0.000 1.902 228 A HA -0.107 4.215 4.320 0.002 0.000 0.217 228 A C 2.385 180.011 177.584 0.069 0.000 1.181 228 A CA 2.020 54.100 52.037 0.073 0.000 0.623 228 A CB -1.185 17.855 19.000 0.067 0.000 0.818 228 A HN 0.525 nan 8.150 nan 0.000 0.443 229 G N -0.773 108.065 108.800 0.062 0.000 2.408 229 G HA2 0.066 4.027 3.960 0.002 0.000 0.217 229 G HA3 0.066 4.027 3.960 0.002 0.000 0.217 229 G C 1.686 176.632 174.900 0.077 0.000 1.150 229 G CA 1.293 46.430 45.100 0.062 0.000 0.776 229 G HN 0.767 nan 8.290 nan 0.000 0.542 230 A N 1.227 124.095 122.820 0.081 0.000 1.898 230 A HA 0.328 4.649 4.320 0.002 0.000 0.216 230 A C 2.799 180.424 177.584 0.067 0.000 1.181 230 A CA 2.073 54.154 52.037 0.073 0.000 0.620 230 A CB -0.756 18.291 19.000 0.078 0.000 0.819 230 A HN 0.722 nan 8.150 nan 0.000 0.442 231 A N -0.130 122.735 122.820 0.074 0.000 1.972 231 A HA 0.170 4.492 4.320 0.002 0.000 0.219 231 A C 2.447 180.072 177.584 0.068 0.000 1.169 231 A CA 1.954 54.038 52.037 0.078 0.000 0.635 231 A CB -0.890 18.158 19.000 0.080 0.000 0.810 231 A HN 1.029 nan 8.150 nan 0.000 0.446 232 A N -0.164 122.696 122.820 0.067 0.000 1.933 232 A HA -0.010 4.311 4.320 0.002 0.000 0.218 232 A C 2.125 179.742 177.584 0.055 0.000 1.175 232 A CA 1.455 53.530 52.037 0.064 0.000 0.628 232 A CB -0.551 18.492 19.000 0.072 0.000 0.814 232 A HN 0.487 nan 8.150 nan 0.000 0.444 233 L N -0.699 120.559 121.223 0.057 0.000 2.056 233 L HA -0.146 4.195 4.340 0.002 0.000 0.207 233 L C 2.429 179.275 176.870 -0.040 0.000 1.078 233 L CA 1.153 56.021 54.840 0.047 0.000 0.749 233 L CB -0.623 41.480 42.059 0.073 0.000 0.901 233 L HN 0.332 nan 8.230 nan 0.000 0.433 234 I N -0.046 120.497 120.570 -0.045 0.000 2.127 234 I HA -0.333 3.838 4.170 0.002 0.000 0.241 234 I C 2.440 178.468 176.117 -0.148 0.000 1.075 234 I CA 1.590 62.825 61.300 -0.107 0.000 1.334 234 I CB -0.364 37.635 38.000 -0.001 0.000 1.040 234 I HN 0.183 nan 8.210 nan 0.000 0.405 235 L N 0.393 121.592 121.223 -0.040 0.000 2.191 235 L HA -0.192 4.149 4.340 0.002 0.000 0.212 235 L C 2.777 179.619 176.870 -0.047 0.000 1.103 235 L CA 1.504 56.333 54.840 -0.018 0.000 0.769 235 L CB -0.616 41.470 42.059 0.044 0.000 0.908 235 L HN 0.416 nan 8.230 nan 0.000 0.438 236 S N -0.369 115.307 115.700 -0.039 0.000 2.383 236 S HA -0.238 4.233 4.470 0.002 0.000 0.227 236 S C 2.039 176.613 174.600 -0.043 0.000 1.026 236 S CA 1.126 59.332 58.200 0.009 0.000 0.981 236 S CB -0.166 63.086 63.200 0.086 0.000 0.818 236 S HN 0.370 nan 8.310 nan 0.000 0.472 237 K N 0.245 120.428 120.400 -0.362 0.000 2.116 237 K HA -0.003 4.318 4.320 0.002 0.000 0.203 237 K C 0.169 176.287 176.600 -0.805 0.000 1.052 237 K CA 0.895 56.645 56.287 -0.896 0.000 0.952 237 K CB 0.055 31.675 32.500 -1.466 0.000 0.729 237 K HN 0.489 nan 8.250 nan 0.000 0.446 238 H N 0.059 118.822 119.070 -0.512 0.000 2.380 238 H HA 0.163 4.721 4.556 0.002 0.000 0.231 238 H C -2.196 172.967 175.328 -0.274 0.000 1.415 238 H CA -1.759 53.929 56.048 -0.599 0.000 1.433 238 H CB 1.529 30.320 29.762 -1.617 0.000 1.544 238 H HN 0.185 nan 8.280 nan 0.000 0.503 239 P HA -0.161 nan 4.420 nan 0.000 0.221 239 P C 1.260 178.611 177.300 0.085 0.000 1.145 239 P CA 1.024 64.138 63.100 0.024 0.000 0.795 239 P CB 0.380 32.088 31.700 0.013 0.000 0.775 240 N N -1.711 117.065 118.700 0.126 0.000 2.354 240 N HA -0.120 4.621 4.740 0.002 0.000 0.179 240 N C 0.328 176.001 175.510 0.272 0.000 1.021 240 N CA 0.276 53.432 53.050 0.177 0.000 0.887 240 N CB -0.901 37.691 38.487 0.175 0.000 0.974 240 N HN 0.043 nan 8.380 nan 0.000 0.437 241 W N 3.444 124.768 121.300 0.041 0.000 2.223 241 W HA 0.135 4.796 4.660 0.002 0.000 0.334 241 W C 1.093 177.615 176.519 0.004 0.000 1.334 241 W CA -0.588 56.762 57.345 0.008 0.000 1.246 241 W CB -0.170 29.285 29.460 -0.008 0.000 1.184 241 W HN -0.031 nan 8.180 nan 0.000 0.563 242 T N 0.645 115.280 114.554 0.135 0.000 2.860 242 T HA -0.009 4.342 4.350 0.002 0.000 0.299 242 T C 1.393 176.136 174.700 0.071 0.000 1.045 242 T CA -0.177 61.959 62.100 0.060 0.000 1.071 242 T CB 0.787 69.649 68.868 -0.010 0.000 0.985 242 T HN 0.490 nan 8.240 nan 0.000 0.537 243 N N 1.862 120.594 118.700 0.054 0.000 2.137 243 N HA -0.184 4.558 4.740 0.002 0.000 0.190 243 N C 1.436 176.959 175.510 0.022 0.000 1.017 243 N CA 2.163 55.242 53.050 0.049 0.000 0.859 243 N CB -1.707 36.800 38.487 0.034 0.000 1.002 243 N HN 0.716 nan 8.380 nan 0.000 0.428 244 T N 1.051 115.598 114.554 -0.012 0.000 2.708 244 T HA -0.147 4.205 4.350 0.002 0.000 0.266 244 T C 1.924 176.569 174.700 -0.092 0.000 1.037 244 T CA 1.630 63.703 62.100 -0.046 0.000 1.146 244 T CB -0.290 68.544 68.868 -0.057 0.000 0.865 244 T HN 0.398 nan 8.240 nan 0.000 0.435 245 Q N 0.220 119.929 119.800 -0.152 0.000 2.079 245 Q HA -0.042 4.300 4.340 0.002 0.000 0.200 245 Q C 2.618 178.497 176.000 -0.201 0.000 0.974 245 Q CA 1.024 56.620 55.803 -0.345 0.000 0.840 245 Q CB -0.396 27.929 28.738 -0.688 0.000 0.898 245 Q HN 0.329 nan 8.270 nan 0.000 0.430 246 V N 0.959 120.915 119.914 0.070 0.000 2.261 246 V HA -0.292 3.829 4.120 0.002 0.000 0.246 246 V C 2.350 178.512 176.094 0.113 0.000 1.047 246 V CA 2.009 64.444 62.300 0.226 0.000 1.015 246 V CB -0.593 31.360 31.823 0.218 0.000 0.642 246 V HN 0.327 nan 8.190 nan 0.000 0.446 247 R N -0.120 120.411 120.500 0.051 0.000 2.073 247 R HA -0.160 4.181 4.340 0.002 0.000 0.234 247 R C 2.544 178.848 176.300 0.006 0.000 1.134 247 R CA 1.969 58.087 56.100 0.029 0.000 0.952 247 R CB -0.363 29.947 30.300 0.016 0.000 0.850 247 R HN 0.495 nan 8.270 nan 0.000 0.433 248 S N -0.080 115.598 115.700 -0.036 0.000 2.368 248 S HA -0.130 4.342 4.470 0.002 0.000 0.225 248 S C 1.898 176.474 174.600 -0.041 0.000 1.030 248 S CA 1.461 59.626 58.200 -0.058 0.000 0.999 248 S CB -0.200 62.931 63.200 -0.115 0.000 0.844 248 S HN 0.357 nan 8.310 nan 0.000 0.459 249 S N 0.942 116.624 115.700 -0.029 0.000 2.368 249 S HA 0.041 4.512 4.470 0.002 0.000 0.225 249 S C 1.757 176.399 174.600 0.070 0.000 1.030 249 S CA 0.850 59.078 58.200 0.046 0.000 0.999 249 S CB -0.358 62.958 63.200 0.193 0.000 0.844 249 S HN 0.391 nan 8.310 nan 0.000 0.459 250 L N 0.858 122.125 121.223 0.074 0.000 2.056 250 L HA -0.067 4.275 4.340 0.002 0.000 0.207 250 L C 2.597 179.492 176.870 0.042 0.000 1.078 250 L CA 1.386 56.264 54.840 0.062 0.000 0.749 250 L CB -0.425 41.674 42.059 0.068 0.000 0.901 250 L HN 0.344 nan 8.230 nan 0.000 0.433 251 E N -0.250 119.967 120.200 0.029 0.000 2.158 251 E HA -0.122 4.229 4.350 0.002 0.000 0.191 251 E C 1.480 178.090 176.600 0.016 0.000 0.982 251 E CA 0.655 57.067 56.400 0.021 0.000 0.823 251 E CB 0.045 29.752 29.700 0.012 0.000 0.766 251 E HN 0.442 nan 8.360 nan 0.000 0.468 252 N N 0.120 118.826 118.700 0.010 0.000 2.412 252 N HA -0.052 4.689 4.740 0.002 0.000 0.184 252 N C 1.231 176.748 175.510 0.012 0.000 1.101 252 N CA 0.975 54.028 53.050 0.004 0.000 0.881 252 N CB 0.525 39.005 38.487 -0.012 0.000 0.969 252 N HN 0.177 nan 8.380 nan 0.000 0.459 253 T N -3.066 111.501 114.554 0.021 0.000 3.084 253 T HA 0.076 4.427 4.350 0.002 0.000 0.270 253 T C 0.662 175.375 174.700 0.021 0.000 1.008 253 T CA -0.451 61.664 62.100 0.024 0.000 0.900 253 T CB -0.437 68.454 68.868 0.037 0.000 1.084 253 T HN 0.080 nan 8.240 nan 0.000 0.538 254 T N 1.247 115.814 114.554 0.021 0.000 2.903 254 T HA 0.268 4.620 4.350 0.002 0.000 0.314 254 T C 0.124 174.831 174.700 0.012 0.000 1.078 254 T CA -0.245 61.868 62.100 0.021 0.000 1.114 254 T CB 0.462 69.347 68.868 0.028 0.000 0.987 254 T HN 0.178 nan 8.240 nan 0.000 0.548 255 T N 3.817 118.377 114.554 0.008 0.000 2.727 255 T HA 0.207 4.558 4.350 0.002 0.000 0.295 255 T C 0.453 175.146 174.700 -0.011 0.000 0.915 255 T CA -0.571 61.527 62.100 -0.004 0.000 1.066 255 T CB 0.161 69.024 68.868 -0.007 0.000 0.891 255 T HN 0.495 nan 8.240 nan 0.000 0.516 256 K N 4.208 124.596 120.400 -0.020 0.000 2.412 256 K HA 0.231 4.552 4.320 0.002 0.000 0.284 256 K C 0.245 176.788 176.600 -0.094 0.000 1.046 256 K CA -0.068 56.198 56.287 -0.035 0.000 0.999 256 K CB 0.584 33.069 32.500 -0.025 0.000 0.941 256 K HN 0.508 nan 8.250 nan 0.000 0.474 257 L N 1.276 122.406 121.223 -0.154 0.000 2.615 257 L HA 0.341 4.682 4.340 0.002 0.000 0.206 257 L C 1.435 178.020 176.870 -0.475 0.000 1.581 257 L CA -0.308 54.289 54.840 -0.405 0.000 3.015 257 L CB -0.401 41.364 42.059 -0.490 0.000 2.814 257 L HN 0.708 nan 8.230 nan 0.000 0.914 258 G N -1.175 107.132 108.800 -0.821 0.000 2.714 258 G HA2 0.112 4.073 3.960 0.002 0.000 0.197 258 G HA3 0.112 4.073 3.960 0.002 0.000 0.197 258 G C -1.279 173.684 174.900 0.105 0.000 1.449 258 G CA -0.287 44.650 45.100 -0.271 0.000 1.065 258 G HN 0.404 nan 8.290 nan 0.000 0.575 259 D N -0.997 119.576 120.400 0.288 0.000 2.458 259 D HA 0.189 4.830 4.640 0.002 0.000 0.243 259 D C 2.001 178.527 176.300 0.376 0.000 1.146 259 D CA 0.747 54.932 54.000 0.308 0.000 0.877 259 D CB 1.022 42.016 40.800 0.323 0.000 1.176 259 D HN 0.248 nan 8.370 nan 0.000 0.461 260 S N 3.129 118.976 115.700 0.245 0.000 2.420 260 S HA -0.265 4.206 4.470 0.002 0.000 0.237 260 S C 1.908 176.603 174.600 0.159 0.000 1.023 260 S CA 0.510 58.822 58.200 0.186 0.000 0.991 260 S CB -0.533 62.738 63.200 0.118 0.000 0.792 260 S HN 0.631 nan 8.310 nan 0.000 0.488 261 F N 0.968 120.932 119.950 0.022 0.000 2.269 261 F HA 0.038 4.567 4.527 0.002 0.000 0.301 261 F C 1.641 177.208 175.800 -0.387 0.000 1.082 261 F CA 1.079 58.974 58.000 -0.176 0.000 1.360 261 F CB -0.058 38.807 39.000 -0.225 0.000 1.041 261 F HN 0.181 nan 8.300 nan 0.000 0.512 262 Y N -3.600 116.799 120.300 0.165 0.000 2.558 262 Y HA 0.090 4.641 4.550 0.002 0.000 0.273 262 Y C 0.955 176.664 175.900 -0.319 0.000 1.100 262 Y CA 0.515 58.568 58.100 -0.078 0.000 1.276 262 Y CB -0.169 38.254 38.460 -0.062 0.000 1.196 262 Y HN -0.072 nan 8.280 nan 0.000 0.527 263 Y N -0.661 119.723 120.300 0.141 0.000 2.500 263 Y HA 0.400 4.952 4.550 0.002 0.000 0.246 263 Y C 1.665 177.585 175.900 0.033 0.000 1.146 263 Y CA -0.145 57.999 58.100 0.074 0.000 1.230 263 Y CB 0.462 38.971 38.460 0.082 0.000 1.214 263 Y HN 0.128 nan 8.280 nan 0.000 0.526 264 G N 1.252 110.120 108.800 0.112 0.000 2.611 264 G HA2 -0.463 3.498 3.960 0.002 0.000 0.301 264 G HA3 -0.463 3.498 3.960 0.002 0.000 0.301 264 G C 1.069 176.026 174.900 0.094 0.000 1.233 264 G CA 0.987 46.125 45.100 0.064 0.000 0.993 264 G HN 0.314 nan 8.290 nan 0.000 0.553 265 K N 1.614 122.055 120.400 0.068 0.000 2.432 265 K HA 0.441 4.762 4.320 0.002 0.000 0.196 265 K C 1.377 178.014 176.600 0.062 0.000 1.038 265 K CA 1.630 57.952 56.287 0.057 0.000 0.986 265 K CB -0.110 32.412 32.500 0.037 0.000 0.782 265 K HN 1.874 nan 8.250 nan 0.000 0.485 266 G N 0.175 109.030 108.800 0.091 0.000 2.384 266 G HA2 -0.175 3.786 3.960 0.002 0.000 0.204 266 G HA3 -0.175 3.786 3.960 0.002 0.000 0.204 266 G C -1.756 173.194 174.900 0.083 0.000 1.237 266 G CA -0.640 44.515 45.100 0.093 0.000 1.060 266 G HN 0.082 nan 8.290 nan 0.000 0.514 267 L N 1.383 122.643 121.223 0.061 0.000 2.349 267 L HA 0.689 5.031 4.340 0.002 0.000 0.275 267 L C 1.185 178.074 176.870 0.032 0.000 1.115 267 L CA -0.454 54.414 54.840 0.047 0.000 0.820 267 L CB 0.619 42.700 42.059 0.037 0.000 1.135 267 L HN 0.902 nan 8.230 nan 0.000 0.445 268 I N 2.064 122.653 120.570 0.032 0.000 2.752 268 I HA 0.242 4.413 4.170 0.002 0.000 0.287 268 I C -0.134 175.994 176.117 0.018 0.000 1.188 268 I CA 0.238 61.557 61.300 0.031 0.000 1.427 268 I CB 0.302 38.328 38.000 0.043 0.000 1.365 268 I HN 0.725 nan 8.210 nan 0.000 0.585 269 N N 5.449 124.160 118.700 0.020 0.000 2.617 269 N HA 0.159 4.900 4.740 0.002 0.000 0.263 269 N C 0.077 175.597 175.510 0.016 0.000 1.074 269 N CA -0.596 52.459 53.050 0.009 0.000 0.841 269 N CB 1.796 40.286 38.487 0.006 0.000 1.221 269 N HN 0.679 nan 8.380 nan 0.000 0.529 270 V N 3.490 123.409 119.914 0.008 0.000 2.490 270 V HA -0.170 3.951 4.120 0.002 0.000 0.250 270 V C 2.222 178.315 176.094 -0.001 0.000 1.061 270 V CA 2.047 64.352 62.300 0.008 0.000 1.064 270 V CB -0.263 31.562 31.823 0.004 0.000 0.670 270 V HN 0.752 nan 8.190 nan 0.000 0.461 271 Q N -0.466 119.328 119.800 -0.010 0.000 2.020 271 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 271 Q C 2.259 178.265 176.000 0.011 0.000 0.982 271 Q CA 2.181 57.981 55.803 -0.006 0.000 0.838 271 Q CB -0.324 28.406 28.738 -0.013 0.000 0.899 271 Q HN 0.704 nan 8.270 nan 0.000 0.423 272 A N 0.553 123.384 122.820 0.018 0.000 1.902 272 A HA -0.091 4.230 4.320 0.002 0.000 0.217 272 A C 2.202 179.817 177.584 0.052 0.000 1.181 272 A CA 1.686 53.742 52.037 0.031 0.000 0.623 272 A CB -0.775 18.239 19.000 0.024 0.000 0.818 272 A HN 0.536 nan 8.150 nan 0.000 0.443 273 A N -0.411 122.443 122.820 0.057 0.000 1.968 273 A HA 0.293 4.614 4.320 0.002 0.000 0.217 273 A C 2.336 179.993 177.584 0.122 0.000 1.169 273 A CA 1.584 53.680 52.037 0.098 0.000 0.638 273 A CB -0.718 18.337 19.000 0.091 0.000 0.812 273 A HN 1.005 nan 8.150 nan 0.000 0.446 274 A N -1.701 121.145 122.820 0.043 0.000 2.119 274 A HA 0.220 4.542 4.320 0.002 0.000 0.217 274 A C 0.926 178.537 177.584 0.046 0.000 1.153 274 A CA 1.044 53.063 52.037 -0.029 0.000 0.692 274 A CB -0.310 18.627 19.000 -0.105 0.000 0.799 274 A HN 0.632 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.856 119.800 0.094 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 275 Q CB 0.000 28.849 28.738 0.186 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481