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 3kpa_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVKESVSRIP LLKTKAGPRD GDKWTARLKE EYASLITYVE HNKASDSHWF DATA SEQUENCE HLESNPQGTR WYGTCWTYYK NEKYEFEXNF DIPVTYPQAP PEIALPELEG DATA SEQUENCE KTVKXYRGGK ICXTTHFFPL WARNVPYFGI SHVLALGLGP WLSIEVPAXV DATA SEQUENCE EEGYLKP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.625 174.600 0.042 0.000 1.055 4 S CA 0.000 58.218 58.200 0.030 0.000 1.107 4 S CB 0.000 63.219 63.200 0.031 0.000 0.593 5 V N 2.646 122.581 119.914 0.034 0.000 2.287 5 V HA -0.005 4.116 4.120 0.001 0.000 0.248 5 V C 2.340 178.460 176.094 0.044 0.000 1.053 5 V CA 2.854 65.179 62.300 0.041 0.000 1.027 5 V CB -0.743 31.094 31.823 0.022 0.000 0.646 5 V HN 0.627 nan 8.190 nan 0.000 0.447 6 K N -0.898 119.523 120.400 0.035 0.000 2.097 6 K HA -0.129 4.192 4.320 0.001 0.000 0.205 6 K C 2.042 178.665 176.600 0.038 0.000 1.050 6 K CA 1.583 57.892 56.287 0.037 0.000 0.938 6 K CB -0.020 32.498 32.500 0.031 0.000 0.718 6 K HN 0.556 nan 8.250 nan 0.000 0.442 7 E N -0.195 120.026 120.200 0.035 0.000 2.318 7 E HA -0.077 4.274 4.350 0.001 0.000 0.193 7 E C 1.845 178.469 176.600 0.039 0.000 0.998 7 E CA 0.414 56.832 56.400 0.031 0.000 0.859 7 E CB 0.137 29.849 29.700 0.021 0.000 0.812 7 E HN 0.195 nan 8.360 nan 0.000 0.492 8 S N 0.978 116.715 115.700 0.062 0.000 2.348 8 S HA -0.121 4.350 4.470 0.001 0.000 0.221 8 S C 2.182 176.827 174.600 0.075 0.000 1.033 8 S CA 1.316 59.582 58.200 0.109 0.000 1.010 8 S CB -0.185 63.122 63.200 0.177 0.000 0.891 8 S HN 0.068 nan 8.310 nan 0.000 0.442 9 V N 2.594 122.522 119.914 0.024 0.000 2.490 9 V HA -0.115 4.006 4.120 0.001 0.000 0.250 9 V C 2.827 178.923 176.094 0.003 0.000 1.061 9 V CA 1.934 64.206 62.300 -0.047 0.000 1.064 9 V CB -1.100 30.706 31.823 -0.029 0.000 0.670 9 V HN 0.819 nan 8.190 nan 0.000 0.461 10 S N 0.046 115.768 115.700 0.036 0.000 2.474 10 S HA -0.111 4.360 4.470 0.001 0.000 0.235 10 S C 1.775 176.409 174.600 0.056 0.000 0.997 10 S CA 0.650 58.881 58.200 0.051 0.000 0.949 10 S CB -0.196 63.028 63.200 0.041 0.000 0.766 10 S HN 0.492 nan 8.310 nan 0.000 0.517 11 R N 0.510 121.046 120.500 0.060 0.000 2.362 11 R HA 0.450 4.790 4.340 0.001 0.000 0.227 11 R C -0.042 176.370 176.300 0.186 0.000 0.905 11 R CA -0.195 55.963 56.100 0.098 0.000 1.067 11 R CB -0.400 29.902 30.300 0.003 0.000 1.078 11 R HN 0.494 nan 8.270 nan 0.000 0.516 12 I N 3.459 124.079 120.570 0.083 0.000 2.471 12 I HA 0.100 4.271 4.170 0.001 0.000 0.286 12 I C -1.942 174.217 176.117 0.070 0.000 1.079 12 I CA -1.804 59.491 61.300 -0.008 0.000 1.398 12 I CB 0.569 38.325 38.000 -0.406 0.000 1.403 12 I HN -0.314 nan 8.210 nan 0.000 0.530 13 P HA 0.122 nan 4.420 nan 0.000 0.265 13 P C -0.538 176.883 177.300 0.202 0.000 1.193 13 P CA 0.018 63.196 63.100 0.130 0.000 0.765 13 P CB 0.468 32.232 31.700 0.108 0.000 0.823 14 L N 2.687 124.029 121.223 0.198 0.000 2.456 14 L HA 0.361 4.702 4.340 0.001 0.000 0.257 14 L C 0.278 177.260 176.870 0.187 0.000 1.162 14 L CA -0.690 54.288 54.840 0.230 0.000 0.808 14 L CB 0.167 42.334 42.059 0.180 0.000 1.136 14 L HN 0.172 nan 8.230 nan 0.000 0.466 15 L N 0.740 122.078 121.223 0.193 0.000 2.330 15 L HA 0.392 4.733 4.340 0.001 0.000 0.271 15 L C 0.643 177.605 176.870 0.153 0.000 1.013 15 L CA -0.201 54.724 54.840 0.143 0.000 0.816 15 L CB 1.522 43.655 42.059 0.123 0.000 1.287 15 L HN 0.488 nan 8.230 nan 0.000 0.435 16 K N -0.963 119.502 120.400 0.109 0.000 2.391 16 K HA 0.265 4.586 4.320 0.001 0.000 0.197 16 K C -0.192 176.448 176.600 0.067 0.000 1.087 16 K CA 0.054 56.411 56.287 0.116 0.000 1.012 16 K CB 0.548 33.097 32.500 0.083 0.000 0.925 16 K HN 0.507 nan 8.250 nan 0.000 0.547 17 T N 2.222 116.800 114.554 0.040 0.000 2.771 17 T HA 0.199 4.550 4.350 0.001 0.000 0.281 17 T C -0.635 174.075 174.700 0.015 0.000 0.982 17 T CA -0.507 61.613 62.100 0.033 0.000 0.978 17 T CB 1.475 70.371 68.868 0.046 0.000 0.930 17 T HN -0.164 nan 8.240 nan 0.000 0.447 18 K N 3.067 123.466 120.400 -0.001 0.000 2.231 18 K HA 0.661 4.982 4.320 0.001 0.000 0.275 18 K C -0.924 175.706 176.600 0.049 0.000 1.105 18 K CA -0.500 55.773 56.287 -0.024 0.000 0.931 18 K CB -0.281 32.179 32.500 -0.066 0.000 1.296 18 K HN 0.738 nan 8.250 nan 0.000 0.446 19 A N 2.160 125.056 122.820 0.127 0.000 2.589 19 A HA 0.740 5.061 4.320 0.001 0.000 0.296 19 A C -0.493 177.302 177.584 0.351 0.000 1.062 19 A CA -0.393 51.773 52.037 0.215 0.000 0.686 19 A CB 1.294 20.455 19.000 0.268 0.000 1.282 19 A HN 0.642 nan 8.150 nan 0.000 0.404 20 G N -0.107 108.814 108.800 0.201 0.000 3.016 20 G HA2 0.637 4.598 3.960 0.001 0.000 0.270 20 G HA3 0.637 4.598 3.960 0.001 0.000 0.270 20 G C -2.225 172.371 174.900 -0.507 0.000 1.352 20 G CA -1.591 43.497 45.100 -0.020 0.000 1.060 20 G HN 0.330 nan 8.290 nan 0.000 0.538 21 P HA -0.029 nan 4.420 nan 0.000 0.221 21 P C 1.969 178.923 177.300 -0.577 0.000 1.145 21 P CA 1.891 64.143 63.100 -1.413 0.000 0.795 21 P CB 0.163 31.324 31.700 -0.899 0.000 0.775 22 R N -0.167 120.159 120.500 -0.290 0.000 2.313 22 R HA 0.002 4.343 4.340 0.001 0.000 0.199 22 R C 1.155 177.437 176.300 -0.031 0.000 0.958 22 R CA 1.117 57.146 56.100 -0.119 0.000 1.047 22 R CB -1.519 28.735 30.300 -0.077 0.000 0.955 22 R HN 0.182 nan 8.270 nan 0.000 0.481 23 D N -0.403 120.006 120.400 0.015 0.000 2.395 23 D HA 0.219 4.860 4.640 0.001 0.000 0.226 23 D C 1.362 177.746 176.300 0.141 0.000 1.146 23 D CA 0.649 54.704 54.000 0.091 0.000 0.830 23 D CB 0.290 41.164 40.800 0.122 0.000 0.958 23 D HN 0.515 nan 8.370 nan 0.000 0.501 24 G N 2.641 111.529 108.800 0.147 0.000 2.634 24 G HA2 -0.467 3.494 3.960 0.001 0.000 0.318 24 G HA3 -0.467 3.494 3.960 0.001 0.000 0.318 24 G C 0.881 175.882 174.900 0.169 0.000 1.207 24 G CA 0.984 46.170 45.100 0.143 0.000 0.987 24 G HN 0.366 nan 8.290 nan 0.000 0.547 25 D N 0.806 121.273 120.400 0.111 0.000 2.178 25 D HA 0.030 4.670 4.640 0.001 0.000 0.201 25 D C 2.130 178.485 176.300 0.092 0.000 0.980 25 D CA 1.480 55.531 54.000 0.086 0.000 0.842 25 D CB -0.008 40.826 40.800 0.056 0.000 0.948 25 D HN 0.309 nan 8.370 nan 0.000 0.472 26 K N 0.116 120.589 120.400 0.121 0.000 2.155 26 K HA -0.076 4.245 4.320 0.001 0.000 0.203 26 K C 1.734 178.452 176.600 0.196 0.000 1.052 26 K CA 0.419 56.782 56.287 0.126 0.000 0.948 26 K CB -0.617 31.956 32.500 0.121 0.000 0.728 26 K HN 0.490 nan 8.250 nan 0.000 0.448 27 W N 1.963 123.285 121.300 0.036 0.000 2.381 27 W HA -0.194 4.466 4.660 0.001 0.000 0.301 27 W C 1.191 177.724 176.519 0.023 0.000 1.205 27 W CA 1.380 58.753 57.345 0.047 0.000 1.285 27 W CB 0.036 29.527 29.460 0.053 0.000 1.133 27 W HN 0.026 nan 8.180 nan 0.000 0.521 28 T N 1.304 115.810 114.554 -0.079 0.000 2.708 28 T HA -0.195 4.156 4.350 0.001 0.000 0.266 28 T C 2.043 176.604 174.700 -0.233 0.000 1.037 28 T CA 2.176 64.145 62.100 -0.218 0.000 1.146 28 T CB -0.760 68.074 68.868 -0.056 0.000 0.865 28 T HN 0.248 nan 8.240 nan 0.000 0.435 29 A N 1.759 124.512 122.820 -0.111 0.000 1.908 29 A HA -0.138 4.183 4.320 0.001 0.000 0.218 29 A C 2.241 179.747 177.584 -0.130 0.000 1.181 29 A CA 2.094 54.079 52.037 -0.087 0.000 0.627 29 A CB -0.564 18.424 19.000 -0.019 0.000 0.818 29 A HN 0.351 nan 8.150 nan 0.000 0.445 30 R N -0.587 119.829 120.500 -0.140 0.000 2.091 30 R HA -0.096 4.245 4.340 0.001 0.000 0.238 30 R C 1.803 177.891 176.300 -0.354 0.000 1.136 30 R CA 1.664 57.675 56.100 -0.148 0.000 0.959 30 R CB -0.919 29.391 30.300 0.017 0.000 0.856 30 R HN 0.370 nan 8.270 nan 0.000 0.437 31 L N 1.116 121.912 121.223 -0.711 0.000 2.083 31 L HA -0.079 4.262 4.340 0.001 0.000 0.209 31 L C 2.200 178.646 176.870 -0.705 0.000 1.083 31 L CA 1.881 56.200 54.840 -0.867 0.000 0.752 31 L CB -0.655 40.745 42.059 -1.098 0.000 0.899 31 L HN 0.266 nan 8.230 nan 0.000 0.433 32 K N -0.415 119.726 120.400 -0.432 0.000 2.063 32 K HA -0.220 4.101 4.320 0.001 0.000 0.208 32 K C 1.872 178.424 176.600 -0.080 0.000 1.048 32 K CA 1.873 58.033 56.287 -0.210 0.000 0.928 32 K CB -0.017 32.419 32.500 -0.106 0.000 0.713 32 K HN 0.451 nan 8.250 nan 0.000 0.442 33 E N 0.220 120.376 120.200 -0.073 0.000 2.110 33 E HA -0.170 4.180 4.350 0.001 0.000 0.193 33 E C 2.000 178.633 176.600 0.055 0.000 0.988 33 E CA 0.929 57.336 56.400 0.013 0.000 0.804 33 E CB 0.064 29.779 29.700 0.026 0.000 0.745 33 E HN 0.291 nan 8.360 nan 0.000 0.458 34 E N 0.388 120.591 120.200 0.005 0.000 2.038 34 E HA -0.188 4.162 4.350 0.001 0.000 0.195 34 E C 2.071 178.820 176.600 0.249 0.000 1.000 34 E CA 1.150 57.610 56.400 0.100 0.000 0.803 34 E CB -0.335 29.389 29.700 0.039 0.000 0.750 34 E HN 0.371 nan 8.360 nan 0.000 0.448 35 Y N 0.652 121.019 120.300 0.110 0.000 2.181 35 Y HA -0.115 4.436 4.550 0.001 0.000 0.288 35 Y C 2.488 178.441 175.900 0.089 0.000 1.146 35 Y CA 0.508 58.679 58.100 0.120 0.000 1.164 35 Y CB -1.349 37.158 38.460 0.078 0.000 0.982 35 Y HN 0.020 nan 8.280 nan 0.000 0.515 36 A N -0.939 122.015 122.820 0.224 0.000 1.902 36 A HA -0.195 4.126 4.320 0.001 0.000 0.217 36 A C 2.645 180.302 177.584 0.123 0.000 1.181 36 A CA 1.988 54.108 52.037 0.138 0.000 0.623 36 A CB -1.091 17.968 19.000 0.097 0.000 0.818 36 A HN 0.388 nan 8.150 nan 0.000 0.443 37 S N -0.653 115.129 115.700 0.137 0.000 2.355 37 S HA -0.077 4.393 4.470 0.001 0.000 0.222 37 S C 1.973 176.661 174.600 0.148 0.000 1.031 37 S CA 1.314 59.588 58.200 0.122 0.000 0.993 37 S CB -0.462 62.815 63.200 0.128 0.000 0.859 37 S HN 0.487 nan 8.310 nan 0.000 0.453 38 L N 1.023 122.366 121.223 0.199 0.000 1.989 38 L HA -0.128 4.213 4.340 0.001 0.000 0.211 38 L C 2.394 179.393 176.870 0.216 0.000 1.071 38 L CA 1.599 56.598 54.840 0.265 0.000 0.749 38 L CB -0.535 41.700 42.059 0.294 0.000 0.890 38 L HN 0.407 nan 8.230 nan 0.000 0.431 39 I N -0.718 119.937 120.570 0.142 0.000 2.151 39 I HA -0.340 3.831 4.170 0.001 0.000 0.243 39 I C 2.457 178.567 176.117 -0.013 0.000 1.080 39 I CA 1.856 63.188 61.300 0.053 0.000 1.339 39 I CB -0.664 37.359 38.000 0.039 0.000 1.039 39 I HN 0.322 nan 8.210 nan 0.000 0.409 40 T N -0.126 114.414 114.554 -0.023 0.000 2.708 40 T HA -0.269 4.082 4.350 0.001 0.000 0.266 40 T C 1.770 176.328 174.700 -0.237 0.000 1.037 40 T CA 1.556 63.539 62.100 -0.194 0.000 1.146 40 T CB -0.587 68.203 68.868 -0.131 0.000 0.865 40 T HN 0.423 nan 8.240 nan 0.000 0.435 41 Y N 1.520 121.753 120.300 -0.112 0.000 2.165 41 Y HA -0.215 4.336 4.550 0.001 0.000 0.286 41 Y C 2.364 178.289 175.900 0.041 0.000 1.155 41 Y CA 0.729 58.842 58.100 0.021 0.000 1.164 41 Y CB -0.236 38.275 38.460 0.086 0.000 0.978 41 Y HN -0.042 nan 8.280 nan 0.000 0.513 42 V N 0.809 120.656 119.914 -0.111 0.000 2.295 42 V HA -0.297 3.824 4.120 0.001 0.000 0.246 42 V C 2.034 177.988 176.094 -0.234 0.000 1.049 42 V CA 2.293 64.421 62.300 -0.286 0.000 1.024 42 V CB -0.642 31.037 31.823 -0.240 0.000 0.648 42 V HN 0.446 nan 8.190 nan 0.000 0.447 43 E N -0.839 119.257 120.200 -0.174 0.000 2.085 43 E HA -0.242 4.108 4.350 0.001 0.000 0.194 43 E C 2.261 178.852 176.600 -0.014 0.000 0.994 43 E CA 1.511 57.832 56.400 -0.132 0.000 0.801 43 E CB -0.222 29.395 29.700 -0.137 0.000 0.743 43 E HN 0.660 nan 8.360 nan 0.000 0.453 44 H N 0.561 119.634 119.070 0.005 0.000 2.353 44 H HA -0.050 4.507 4.556 0.001 0.000 0.300 44 H C 1.929 177.270 175.328 0.021 0.000 1.090 44 H CA 1.083 57.156 56.048 0.042 0.000 1.327 44 H CB -0.298 29.533 29.762 0.116 0.000 1.383 44 H HN 0.126 nan 8.280 nan 0.000 0.508 45 N N 0.993 119.744 118.700 0.085 0.000 2.120 45 N HA -0.108 4.633 4.740 0.001 0.000 0.188 45 N C 1.818 177.357 175.510 0.048 0.000 1.024 45 N CA 0.863 53.941 53.050 0.047 0.000 0.852 45 N CB -0.127 38.313 38.487 -0.079 0.000 1.003 45 N HN 0.379 nan 8.380 nan 0.000 0.424 46 K N 0.509 120.885 120.400 -0.040 0.000 2.097 46 K HA 0.063 4.384 4.320 0.001 0.000 0.205 46 K C 1.869 178.474 176.600 0.009 0.000 1.050 46 K CA 1.109 57.365 56.287 -0.052 0.000 0.938 46 K CB -0.048 32.346 32.500 -0.177 0.000 0.718 46 K HN 0.130 nan 8.250 nan 0.000 0.442 47 A N 1.025 123.865 122.820 0.032 0.000 2.067 47 A HA -0.067 4.253 4.320 0.001 0.000 0.217 47 A C 1.806 179.418 177.584 0.047 0.000 1.156 47 A CA 1.395 53.458 52.037 0.043 0.000 0.683 47 A CB -0.142 18.898 19.000 0.067 0.000 0.808 47 A HN 0.308 nan 8.150 nan 0.000 0.455 48 S N -1.265 114.472 115.700 0.062 0.000 2.572 48 S HA 0.171 4.642 4.470 0.001 0.000 0.228 48 S C 0.200 174.839 174.600 0.065 0.000 0.963 48 S CA 0.385 58.620 58.200 0.059 0.000 0.939 48 S CB -0.068 63.173 63.200 0.069 0.000 0.804 48 S HN 0.415 nan 8.310 nan 0.000 0.480 49 D N 2.056 122.498 120.400 0.069 0.000 2.697 49 D HA -0.151 4.490 4.640 0.001 0.000 0.235 49 D C 0.294 176.668 176.300 0.124 0.000 1.167 49 D CA 1.138 55.189 54.000 0.085 0.000 0.656 49 D CB -1.387 39.442 40.800 0.048 0.000 1.025 49 D HN 0.688 nan 8.370 nan 0.000 0.419 50 S N -0.472 115.327 115.700 0.166 0.000 2.941 50 S HA 0.046 4.516 4.470 0.001 0.000 0.251 50 S C 0.198 174.979 174.600 0.303 0.000 1.029 50 S CA -0.682 57.647 58.200 0.216 0.000 1.062 50 S CB 0.108 63.410 63.200 0.170 0.000 0.977 50 S HN 0.436 nan 8.310 nan 0.000 0.552 51 H N 1.889 121.051 119.070 0.153 0.000 3.004 51 H HA 0.080 4.637 4.556 0.001 0.000 0.316 51 H C 0.208 175.561 175.328 0.041 0.000 1.014 51 H CA 0.503 56.565 56.048 0.023 0.000 1.454 51 H CB 0.288 30.084 29.762 0.057 0.000 1.472 51 H HN 0.821 nan 8.280 nan 0.000 0.571 52 W N 6.578 127.351 121.300 -0.878 0.000 2.036 52 W HA 0.158 4.819 4.660 0.001 0.000 0.298 52 W C -1.844 173.648 176.519 -1.713 0.000 0.885 52 W CA -0.636 55.863 57.345 -1.411 0.000 1.488 52 W CB -0.514 28.616 29.460 -0.549 0.000 1.079 52 W HN 0.339 nan 8.180 nan 0.000 0.506 53 F N 0.689 119.512 119.950 -1.878 0.000 2.703 53 F HA 0.655 5.182 4.527 0.001 0.000 0.308 53 F C -1.934 173.602 175.800 -0.440 0.000 1.126 53 F CA -1.916 55.403 58.000 -1.134 0.000 0.959 53 F CB 0.879 39.246 39.000 -1.055 0.000 1.297 53 F HN -0.084 nan 8.300 nan 0.000 0.441 54 H N 2.495 121.652 119.070 0.145 0.000 2.744 54 H HA 0.783 5.340 4.556 0.001 0.000 0.339 54 H C -2.153 173.335 175.328 0.265 0.000 1.004 54 H CA -0.777 55.405 56.048 0.224 0.000 1.257 54 H CB 1.554 31.475 29.762 0.265 0.000 1.552 54 H HN 0.893 nan 8.280 nan 0.000 0.522 55 L N 4.347 125.455 121.223 -0.191 0.000 2.365 55 L HA 0.492 4.833 4.340 0.001 0.000 0.273 55 L C -0.276 176.361 176.870 -0.388 0.000 1.000 55 L CA -0.583 54.170 54.840 -0.144 0.000 0.819 55 L CB 2.158 44.351 42.059 0.223 0.000 1.284 55 L HN 0.697 nan 8.230 nan 0.000 0.418 56 E N 0.698 120.589 120.200 -0.516 0.000 2.339 56 E HA 0.713 5.064 4.350 0.001 0.000 0.262 56 E C -1.171 174.734 176.600 -1.159 0.000 0.934 56 E CA -0.598 55.390 56.400 -0.687 0.000 0.802 56 E CB 2.471 31.870 29.700 -0.501 0.000 1.275 56 E HN 0.585 nan 8.360 nan 0.000 0.427 57 S N 0.148 115.168 115.700 -1.133 0.000 2.638 57 S HA 0.407 4.878 4.470 0.001 0.000 0.274 57 S C -0.724 173.548 174.600 -0.546 0.000 1.157 57 S CA -1.176 56.295 58.200 -1.214 0.000 0.826 57 S CB 0.833 62.880 63.200 -1.923 0.000 1.139 57 S HN 0.581 nan 8.310 nan 0.000 0.474 58 N N 0.347 118.879 118.700 -0.280 0.000 2.297 58 N HA 0.282 5.022 4.740 0.001 0.000 0.232 58 N C -2.165 173.277 175.510 -0.114 0.000 1.311 58 N CA -1.379 51.621 53.050 -0.084 0.000 0.897 58 N CB -1.100 37.384 38.487 -0.004 0.000 1.137 58 N HN 0.319 nan 8.380 nan 0.000 0.449 59 P HA -0.084 nan 4.420 nan 0.000 0.218 59 P C 0.734 178.065 177.300 0.051 0.000 1.149 59 P CA 1.504 64.604 63.100 0.000 0.000 0.817 59 P CB 0.150 31.860 31.700 0.017 0.000 0.785 60 Q N -1.418 118.431 119.800 0.081 0.000 2.435 60 Q HA 0.198 4.539 4.340 0.001 0.000 0.207 60 Q C 1.516 177.716 176.000 0.334 0.000 0.956 60 Q CA 1.015 56.938 55.803 0.199 0.000 0.917 60 Q CB -0.824 28.019 28.738 0.176 0.000 0.997 60 Q HN 0.207 nan 8.270 nan 0.000 0.497 61 G N 0.081 108.978 108.800 0.162 0.000 2.153 61 G HA2 -0.332 3.629 3.960 0.001 0.000 0.252 61 G HA3 -0.332 3.629 3.960 0.001 0.000 0.252 61 G C 0.857 176.081 174.900 0.540 0.000 0.994 61 G CA 0.883 46.129 45.100 0.243 0.000 0.698 61 G HN 0.493 nan 8.290 nan 0.000 0.521 62 T N -3.069 111.669 114.554 0.306 0.000 3.014 62 T HA 0.393 4.744 4.350 0.001 0.000 0.250 62 T C 0.918 175.750 174.700 0.221 0.000 1.060 62 T CA 0.276 62.541 62.100 0.275 0.000 1.040 62 T CB 0.474 69.409 68.868 0.113 0.000 0.971 62 T HN 0.403 nan 8.240 nan 0.000 0.497 63 R N 0.417 120.970 120.500 0.088 0.000 2.480 63 R HA 0.480 4.821 4.340 0.001 0.000 0.306 63 R C -1.891 174.315 176.300 -0.156 0.000 0.958 63 R CA -0.475 55.663 56.100 0.062 0.000 0.861 63 R CB 1.281 31.626 30.300 0.076 0.000 1.171 63 R HN 0.271 nan 8.270 nan 0.000 0.445 64 W N 2.892 123.919 121.300 -0.456 0.000 2.689 64 W HA 0.486 5.147 4.660 0.001 0.000 0.340 64 W C -0.404 175.750 176.519 -0.607 0.000 1.060 64 W CA -0.376 56.480 57.345 -0.814 0.000 1.218 64 W CB 1.104 29.662 29.460 -1.502 0.000 1.410 64 W HN 0.484 nan 8.180 nan 0.000 0.528 65 Y N 0.056 120.258 120.300 -0.163 0.000 2.592 65 Y HA 0.920 5.470 4.550 0.001 0.000 0.334 65 Y C 0.023 175.907 175.900 -0.026 0.000 1.136 65 Y CA -1.306 56.742 58.100 -0.086 0.000 1.042 65 Y CB 1.226 39.641 38.460 -0.075 0.000 1.325 65 Y HN 0.813 nan 8.280 nan 0.000 0.457 66 G N 0.297 109.218 108.800 0.202 0.000 2.512 66 G HA2 0.488 4.449 3.960 0.001 0.000 0.181 66 G HA3 0.488 4.449 3.960 0.001 0.000 0.181 66 G C -1.166 173.879 174.900 0.242 0.000 1.173 66 G CA -0.203 45.012 45.100 0.191 0.000 0.988 66 G HN 1.376 nan 8.290 nan 0.000 0.485 67 T N -2.521 112.215 114.554 0.303 0.000 2.883 67 T HA 0.711 5.062 4.350 0.001 0.000 0.296 67 T C -0.118 174.821 174.700 0.399 0.000 1.117 67 T CA 0.023 62.342 62.100 0.365 0.000 1.006 67 T CB 1.300 70.403 68.868 0.391 0.000 1.191 67 T HN 2.148 nan 8.240 nan 0.000 0.508 68 C N 0.075 119.636 119.300 0.435 0.000 2.889 68 C HA 1.050 5.510 4.460 0.001 0.000 0.307 68 C C -1.361 173.972 174.990 0.572 0.000 1.251 68 C CA -1.168 58.061 59.018 0.352 0.000 1.593 68 C CB 0.027 28.000 27.740 0.387 0.000 2.104 68 C HN 1.296 nan 8.230 nan 0.000 0.476 69 W N 0.199 121.733 121.300 0.390 0.000 3.075 69 W HA 0.805 5.466 4.660 0.001 0.000 0.334 69 W C -1.239 175.422 176.519 0.236 0.000 1.243 69 W CA -0.798 56.673 57.345 0.210 0.000 1.170 69 W CB 0.745 30.183 29.460 -0.036 0.000 1.452 69 W HN 0.793 nan 8.180 nan 0.000 0.572 70 T N 0.957 115.717 114.554 0.345 0.000 2.900 70 T HA 0.444 4.795 4.350 0.001 0.000 0.303 70 T C -1.776 173.037 174.700 0.187 0.000 1.142 70 T CA -0.765 61.492 62.100 0.261 0.000 1.007 70 T CB 1.457 70.491 68.868 0.276 0.000 1.156 70 T HN 0.362 nan 8.240 nan 0.000 0.490 71 Y N 0.991 121.505 120.300 0.357 0.000 2.361 71 Y HA 0.648 5.199 4.550 0.001 0.000 0.332 71 Y C -0.588 175.541 175.900 0.383 0.000 1.101 71 Y CA -0.707 57.598 58.100 0.342 0.000 1.137 71 Y CB 1.336 39.934 38.460 0.230 0.000 1.207 71 Y HN 0.690 nan 8.280 nan 0.000 0.463 72 Y N 3.111 123.666 120.300 0.424 0.000 2.401 72 Y HA 0.303 4.854 4.550 0.002 0.000 0.330 72 Y C -0.330 175.734 175.900 0.273 0.000 1.071 72 Y CA -1.807 56.467 58.100 0.290 0.000 1.049 72 Y CB 1.099 39.675 38.460 0.195 0.000 1.239 72 Y HN 0.637 nan 8.280 nan 0.000 0.437 73 K N 4.043 124.203 120.400 -0.401 0.000 3.035 73 K HA -0.345 3.976 4.320 0.001 0.000 0.262 73 K C 0.511 177.103 176.600 -0.014 0.000 1.024 73 K CA 1.338 57.477 56.287 -0.248 0.000 0.748 73 K CB -2.150 30.203 32.500 -0.245 0.000 1.247 73 K HN 1.603 nan 8.250 nan 0.000 0.482 74 N N -0.636 118.098 118.700 0.058 0.000 2.850 74 N HA -0.225 4.516 4.740 0.001 0.000 0.249 74 N C -0.169 175.445 175.510 0.174 0.000 1.060 74 N CA 1.959 55.066 53.050 0.096 0.000 0.825 74 N CB -1.200 37.302 38.487 0.025 0.000 1.132 74 N HN 0.621 nan 8.380 nan 0.000 0.564 75 E N -0.697 119.649 120.200 0.243 0.000 2.266 75 E HA 0.387 4.738 4.350 0.001 0.000 0.268 75 E C -0.759 175.859 176.600 0.030 0.000 0.879 75 E CA -0.859 55.611 56.400 0.116 0.000 0.762 75 E CB 1.833 31.528 29.700 -0.007 0.000 1.199 75 E HN 0.425 nan 8.360 nan 0.000 0.422 76 K N 2.576 122.852 120.400 -0.206 0.000 2.234 76 K HA 0.244 4.565 4.320 0.001 0.000 0.282 76 K C -1.425 174.819 176.600 -0.594 0.000 1.039 76 K CA -0.211 55.813 56.287 -0.438 0.000 0.928 76 K CB 0.468 32.720 32.500 -0.414 0.000 1.039 76 K HN 0.428 nan 8.250 nan 0.000 0.470 77 Y N 2.195 122.380 120.300 -0.193 0.000 2.326 77 Y HA 0.234 4.785 4.550 0.002 0.000 0.331 77 Y C -0.184 175.428 175.900 -0.480 0.000 0.962 77 Y CA -0.732 57.198 58.100 -0.282 0.000 1.167 77 Y CB 1.771 40.166 38.460 -0.109 0.000 1.148 77 Y HN 0.590 nan 8.280 nan 0.000 0.463 78 E N 3.445 123.343 120.200 -0.503 0.000 2.212 78 E HA 0.683 5.034 4.350 0.001 0.000 0.268 78 E C -1.835 174.425 176.600 -0.568 0.000 0.902 78 E CA -0.677 55.521 56.400 -0.337 0.000 0.779 78 E CB 1.269 30.883 29.700 -0.143 0.000 1.172 78 E HN 0.495 nan 8.360 nan 0.000 0.409 79 F N 1.707 121.813 119.950 0.260 0.000 2.578 79 F HA 0.319 4.847 4.527 0.002 0.000 0.311 79 F C 0.540 176.454 175.800 0.189 0.000 1.094 79 F CA -1.153 56.970 58.000 0.204 0.000 0.923 79 F CB 1.557 40.682 39.000 0.209 0.000 1.230 79 F HN 0.285 nan 8.300 nan 0.000 0.450 83 F N -2.086 117.910 119.950 0.077 0.000 2.665 83 F HA 0.684 5.212 4.527 0.001 0.000 0.308 83 F C -1.792 174.067 175.800 0.099 0.000 1.112 83 F CA -0.931 57.081 58.000 0.020 0.000 0.972 83 F CB 1.372 40.327 39.000 -0.075 0.000 1.295 83 F HN 0.289 nan 8.300 nan 0.000 0.440 84 D N 2.509 123.040 120.400 0.219 0.000 2.229 84 D HA 0.451 5.092 4.640 0.001 0.000 0.249 84 D C -0.246 176.180 176.300 0.210 0.000 1.027 84 D CA -0.237 53.868 54.000 0.175 0.000 0.923 84 D CB 1.989 42.847 40.800 0.098 0.000 1.174 84 D HN 0.426 nan 8.370 nan 0.000 0.443 85 I N 2.794 123.457 120.570 0.155 0.000 2.301 85 I HA 0.211 4.382 4.170 0.001 0.000 0.292 85 I C -2.045 174.072 176.117 -0.001 0.000 1.046 85 I CA -2.210 59.096 61.300 0.010 0.000 1.282 85 I CB 0.294 38.260 38.000 -0.056 0.000 1.409 85 I HN -0.026 nan 8.210 nan 0.000 0.484 86 P HA -0.024 nan 4.420 nan 0.000 0.266 86 P C 1.181 178.499 177.300 0.031 0.000 1.193 86 P CA 0.008 63.144 63.100 0.059 0.000 0.770 86 P CB 1.095 32.861 31.700 0.111 0.000 0.836 87 V N 2.254 122.164 119.914 -0.006 0.000 2.594 87 V HA -0.176 3.945 4.120 0.001 0.000 0.253 87 V C 1.730 177.822 176.094 -0.003 0.000 1.069 87 V CA 2.726 64.999 62.300 -0.045 0.000 1.082 87 V CB -1.171 30.625 31.823 -0.044 0.000 0.680 87 V HN 0.808 nan 8.190 nan 0.000 0.469 88 T N -3.349 111.233 114.554 0.048 0.000 3.144 88 T HA 0.073 4.424 4.350 0.001 0.000 0.249 88 T C 0.514 175.289 174.700 0.125 0.000 1.089 88 T CA -0.351 61.787 62.100 0.064 0.000 0.989 88 T CB -0.612 68.287 68.868 0.051 0.000 0.992 88 T HN 0.444 nan 8.240 nan 0.000 0.540 89 Y N 3.851 124.174 120.300 0.039 0.000 2.805 89 Y HA 0.167 4.718 4.550 0.001 0.000 0.337 89 Y C -1.481 174.493 175.900 0.123 0.000 1.252 89 Y CA -1.538 56.632 58.100 0.117 0.000 1.515 89 Y CB 1.036 39.562 38.460 0.111 0.000 1.305 89 Y HN 0.031 nan 8.280 nan 0.000 0.600 90 P HA -0.045 nan 4.420 nan 0.000 0.255 90 P C 0.349 177.627 177.300 -0.036 0.000 1.248 90 P CA 0.548 63.251 63.100 -0.662 0.000 0.807 90 P CB 0.518 31.824 31.700 -0.657 0.000 1.150 91 Q N 0.743 120.560 119.800 0.029 0.000 2.050 91 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 91 Q C 1.165 177.359 176.000 0.323 0.000 0.980 91 Q CA 1.104 56.985 55.803 0.129 0.000 0.840 91 Q CB -0.683 28.086 28.738 0.052 0.000 0.898 91 Q HN 0.224 nan 8.270 nan 0.000 0.424 92 A N 3.160 126.118 122.820 0.229 0.000 2.274 92 A HA 0.461 4.781 4.320 0.001 0.000 0.309 92 A C -2.270 175.393 177.584 0.130 0.000 1.226 92 A CA -1.536 50.601 52.037 0.167 0.000 0.853 92 A CB 0.524 19.596 19.000 0.120 0.000 1.146 92 A HN -0.042 nan 8.150 nan 0.000 0.518 93 P HA 0.341 nan 4.420 nan 0.000 0.276 93 P C -2.716 174.515 177.300 -0.115 0.000 1.244 93 P CA -1.470 61.359 63.100 -0.452 0.000 0.801 93 P CB 0.219 31.266 31.700 -1.089 0.000 1.006 94 P HA 0.182 nan 4.420 nan 0.000 0.272 94 P C -0.589 176.622 177.300 -0.148 0.000 1.230 94 P CA 0.006 63.043 63.100 -0.104 0.000 0.788 94 P CB 0.702 32.298 31.700 -0.173 0.000 0.949 95 E N 1.040 121.207 120.200 -0.055 0.000 2.134 95 E HA 0.412 4.763 4.350 0.001 0.000 0.278 95 E C -0.344 176.198 176.600 -0.096 0.000 0.959 95 E CA -0.575 55.791 56.400 -0.057 0.000 0.783 95 E CB 0.838 30.548 29.700 0.018 0.000 1.095 95 E HN 0.367 nan 8.360 nan 0.000 0.399 96 I N 2.621 123.074 120.570 -0.194 0.000 2.331 96 I HA 0.316 4.487 4.170 0.001 0.000 0.292 96 I C -0.003 175.997 176.117 -0.195 0.000 0.998 96 I CA -0.393 60.807 61.300 -0.167 0.000 1.267 96 I CB 1.301 39.125 38.000 -0.293 0.000 1.386 96 I HN 0.509 nan 8.210 nan 0.000 0.476 97 A N 7.291 130.050 122.820 -0.101 0.000 2.305 97 A HA 0.791 5.112 4.320 0.001 0.000 0.322 97 A C -0.852 176.666 177.584 -0.110 0.000 1.187 97 A CA -0.412 51.539 52.037 -0.143 0.000 0.825 97 A CB 0.728 19.673 19.000 -0.092 0.000 1.164 97 A HN 0.550 nan 8.150 nan 0.000 0.498 98 L N 4.311 125.435 121.223 -0.165 0.000 2.457 98 L HA 0.376 4.717 4.340 0.001 0.000 0.252 98 L C -1.916 174.919 176.870 -0.058 0.000 1.132 98 L CA -1.220 53.562 54.840 -0.095 0.000 0.938 98 L CB 1.223 43.164 42.059 -0.197 0.000 1.246 98 L HN 0.435 nan 8.230 nan 0.000 0.476 99 P HA -0.132 nan 4.420 nan 0.000 0.218 99 P C 1.056 178.366 177.300 0.018 0.000 1.148 99 P CA 1.099 64.193 63.100 -0.010 0.000 0.822 99 P CB 0.434 32.136 31.700 0.004 0.000 0.784 100 E N -0.695 119.544 120.200 0.065 0.000 2.265 100 E HA -0.088 4.263 4.350 0.001 0.000 0.196 100 E C 1.503 178.148 176.600 0.075 0.000 0.996 100 E CA 0.648 57.108 56.400 0.100 0.000 0.832 100 E CB -0.395 29.425 29.700 0.200 0.000 0.756 100 E HN 0.308 nan 8.360 nan 0.000 0.491 101 L N 0.876 122.115 121.223 0.028 0.000 2.567 101 L HA 0.100 4.440 4.340 0.001 0.000 0.225 101 L C 0.331 177.195 176.870 -0.011 0.000 1.119 101 L CA -0.047 54.796 54.840 0.005 0.000 0.871 101 L CB -0.118 41.929 42.059 -0.021 0.000 1.036 101 L HN 0.020 nan 8.230 nan 0.000 0.459 102 E N 0.810 120.998 120.200 -0.020 0.000 2.608 102 E HA 0.034 4.385 4.350 0.001 0.000 0.259 102 E C 1.189 177.757 176.600 -0.053 0.000 0.951 102 E CA 0.757 57.139 56.400 -0.030 0.000 0.945 102 E CB 0.290 29.971 29.700 -0.031 0.000 0.916 102 E HN 0.367 nan 8.360 nan 0.000 0.477 103 G N 3.317 112.082 108.800 -0.058 0.000 2.212 103 G HA2 -0.380 3.580 3.960 0.001 0.000 0.266 103 G HA3 -0.380 3.580 3.960 0.001 0.000 0.266 103 G C 0.837 175.613 174.900 -0.207 0.000 0.978 103 G CA 0.697 45.737 45.100 -0.100 0.000 0.632 103 G HN 0.551 nan 8.290 nan 0.000 0.537 104 K N -0.415 119.860 120.400 -0.207 0.000 2.379 104 K HA 0.270 4.591 4.320 0.001 0.000 0.194 104 K C 0.807 177.313 176.600 -0.157 0.000 1.031 104 K CA 1.028 57.095 56.287 -0.366 0.000 1.037 104 K CB 0.632 33.000 32.500 -0.220 0.000 0.824 104 K HN 0.336 nan 8.250 nan 0.000 0.516 105 T N -0.863 113.664 114.554 -0.045 0.000 2.932 105 T HA 0.153 4.503 4.350 0.001 0.000 0.318 105 T C 0.564 175.292 174.700 0.048 0.000 1.265 105 T CA -0.776 61.336 62.100 0.019 0.000 1.036 105 T CB 1.738 70.624 68.868 0.030 0.000 1.209 105 T HN -0.112 nan 8.240 nan 0.000 0.484 106 V N 1.065 121.007 119.914 0.047 0.000 3.129 106 V HA 0.388 4.509 4.120 0.001 0.000 0.259 106 V C 1.067 177.225 176.094 0.107 0.000 1.116 106 V CA 0.578 62.914 62.300 0.061 0.000 1.127 106 V CB -0.702 31.146 31.823 0.041 0.000 0.742 106 V HN 0.579 nan 8.190 nan 0.000 0.474 110 R N 1.352 121.880 120.500 0.047 0.000 3.752 110 R HA 0.260 4.601 4.340 0.001 0.000 0.227 110 R C 0.731 176.923 176.300 -0.180 0.000 0.592 110 R CA 1.429 57.502 56.100 -0.045 0.000 0.981 110 R CB -1.435 28.886 30.300 0.034 0.000 0.973 110 R HN 1.987 nan 8.270 nan 0.000 0.330 111 G N 1.313 110.031 108.800 -0.137 0.000 2.138 111 G HA2 -0.020 3.941 3.960 0.001 0.000 0.193 111 G HA3 -0.020 3.941 3.960 0.001 0.000 0.193 111 G C 0.781 175.585 174.900 -0.161 0.000 0.998 111 G CA -0.099 44.917 45.100 -0.141 0.000 0.668 111 G HN 1.698 nan 8.290 nan 0.000 0.516 112 G N -0.553 108.150 108.800 -0.162 0.000 2.153 112 G HA2 -0.295 3.665 3.960 0.001 0.000 0.252 112 G HA3 -0.295 3.665 3.960 0.001 0.000 0.252 112 G C 0.360 175.107 174.900 -0.255 0.000 0.994 112 G CA 1.060 46.064 45.100 -0.159 0.000 0.698 112 G HN 1.000 nan 8.290 nan 0.000 0.521 113 K N 0.668 120.830 120.400 -0.397 0.000 2.368 113 K HA 0.404 4.724 4.320 0.001 0.000 0.282 113 K C 1.300 177.658 176.600 -0.403 0.000 1.035 113 K CA -0.164 55.805 56.287 -0.529 0.000 0.973 113 K CB 1.031 32.962 32.500 -0.949 0.000 0.957 113 K HN 0.610 nan 8.250 nan 0.000 0.474 114 I N -0.515 119.819 120.570 -0.394 0.000 2.634 114 I HA 0.106 4.277 4.170 0.001 0.000 0.284 114 I C 0.242 176.354 176.117 -0.008 0.000 1.124 114 I CA -0.771 60.253 61.300 -0.460 0.000 1.417 114 I CB 0.523 37.728 38.000 -1.325 0.000 1.396 114 I HN 0.421 nan 8.210 nan 0.000 0.571 118 T N 0.710 115.376 114.554 0.186 0.000 2.778 118 T HA -0.163 4.188 4.350 0.001 0.000 0.269 118 T C 1.435 176.171 174.700 0.060 0.000 1.050 118 T CA 2.284 64.439 62.100 0.092 0.000 1.137 118 T CB -0.575 68.200 68.868 -0.155 0.000 0.860 118 T HN 0.849 nan 8.240 nan 0.000 0.468 119 H N -0.392 118.781 119.070 0.172 0.000 2.495 119 H HA 0.184 4.741 4.556 0.001 0.000 0.287 119 H C 1.754 177.159 175.328 0.128 0.000 1.033 119 H CA 0.613 56.741 56.048 0.134 0.000 1.307 119 H CB -0.409 29.416 29.762 0.106 0.000 1.401 119 H HN 0.350 nan 8.280 nan 0.000 0.555 120 F N 0.525 120.509 119.950 0.056 0.000 2.102 120 F HA -0.193 4.334 4.527 0.001 0.000 0.298 120 F C 1.421 177.153 175.800 -0.113 0.000 1.105 120 F CA 1.280 59.207 58.000 -0.121 0.000 1.239 120 F CB -0.386 38.348 39.000 -0.443 0.000 0.991 120 F HN 0.016 nan 8.300 nan 0.000 0.474 121 F N 0.541 120.564 119.950 0.122 0.000 2.113 121 F HA -0.013 4.515 4.527 0.001 0.000 0.297 121 F C -0.338 175.461 175.800 -0.003 0.000 1.103 121 F CA 1.042 59.062 58.000 0.034 0.000 1.248 121 F CB -2.509 36.557 39.000 0.111 0.000 0.999 121 F HN -0.007 nan 8.300 nan 0.000 0.475 122 P HA -0.167 nan 4.420 nan 0.000 0.218 122 P C 1.903 179.201 177.300 -0.005 0.000 1.148 122 P CA 1.086 64.228 63.100 0.070 0.000 0.822 122 P CB -0.010 31.729 31.700 0.065 0.000 0.784 123 L N -1.291 119.915 121.223 -0.028 0.000 2.072 123 L HA -0.047 4.293 4.340 0.001 0.000 0.205 123 L C 2.225 178.987 176.870 -0.180 0.000 1.079 123 L CA 1.612 56.411 54.840 -0.069 0.000 0.752 123 L CB -1.437 40.626 42.059 0.007 0.000 0.906 123 L HN 0.057 nan 8.230 nan 0.000 0.436 124 W N 0.550 121.598 121.300 -0.421 0.000 2.332 124 W HA -0.293 4.368 4.660 0.002 0.000 0.321 124 W C 2.265 178.597 176.519 -0.311 0.000 1.219 124 W CA 2.401 59.496 57.345 -0.415 0.000 1.277 124 W CB -0.442 28.700 29.460 -0.530 0.000 1.161 124 W HN 0.341 nan 8.180 nan 0.000 0.476 125 A N 1.761 124.556 122.820 -0.041 0.000 1.948 125 A HA -0.267 4.053 4.320 0.001 0.000 0.220 125 A C 2.004 179.446 177.584 -0.236 0.000 1.177 125 A CA 2.362 54.354 52.037 -0.076 0.000 0.636 125 A CB -0.963 18.056 19.000 0.032 0.000 0.815 125 A HN 0.554 nan 8.150 nan 0.000 0.449 126 R N -1.209 119.140 120.500 -0.250 0.000 2.310 126 R HA 0.151 4.492 4.340 0.001 0.000 0.202 126 R C -0.043 176.044 176.300 -0.354 0.000 0.933 126 R CA 0.642 56.595 56.100 -0.246 0.000 1.054 126 R CB -0.255 29.953 30.300 -0.154 0.000 0.985 126 R HN 0.385 nan 8.270 nan 0.000 0.489 127 N N 1.259 119.585 118.700 -0.624 0.000 2.275 127 N HA 0.120 4.861 4.740 0.001 0.000 0.236 127 N C -0.680 174.240 175.510 -0.984 0.000 1.154 127 N CA -0.057 52.490 53.050 -0.839 0.000 0.866 127 N CB 1.472 38.925 38.487 -1.724 0.000 1.093 127 N HN -0.065 nan 8.380 nan 0.000 0.515 128 V N 3.255 122.641 119.914 -0.879 0.000 2.530 128 V HA 0.155 4.276 4.120 0.001 0.000 0.282 128 V C -1.268 174.221 176.094 -1.008 0.000 1.048 128 V CA -0.771 60.993 62.300 -0.892 0.000 0.997 128 V CB 1.636 33.097 31.823 -0.603 0.000 0.987 128 V HN 0.118 nan 8.190 nan 0.000 0.477 129 P HA 0.141 nan 4.420 nan 0.000 0.263 129 P C 0.244 177.148 177.300 -0.660 0.000 1.448 129 P CA 0.024 62.651 63.100 -0.788 0.000 0.983 129 P CB 0.152 31.556 31.700 -0.493 0.000 1.481 130 Y N -1.135 118.968 120.300 -0.328 0.000 2.516 130 Y HA 0.124 4.675 4.550 0.001 0.000 0.291 130 Y C 1.140 176.997 175.900 -0.072 0.000 1.131 130 Y CA -0.057 57.934 58.100 -0.181 0.000 1.281 130 Y CB -0.746 37.600 38.460 -0.189 0.000 1.013 130 Y HN -0.144 nan 8.280 nan 0.000 0.554 131 F N 0.062 119.679 119.950 -0.556 0.000 2.397 131 F HA 0.639 5.167 4.527 0.001 0.000 0.331 131 F C 0.851 176.523 175.800 -0.213 0.000 1.090 131 F CA -1.730 55.838 58.000 -0.720 0.000 1.065 131 F CB 1.078 39.509 39.000 -0.950 0.000 1.184 131 F HN -0.062 nan 8.300 nan 0.000 0.499 132 G N 1.905 110.985 108.800 0.467 0.000 3.243 132 G HA2 0.433 4.394 3.960 0.001 0.000 0.248 132 G HA3 0.433 4.394 3.960 0.001 0.000 0.248 132 G C 0.877 176.101 174.900 0.541 0.000 1.267 132 G CA -0.686 44.756 45.100 0.570 0.000 0.906 132 G HN 0.478 nan 8.290 nan 0.000 0.592 133 I N 1.059 121.797 120.570 0.280 0.000 2.163 133 I HA -0.229 3.942 4.170 0.001 0.000 0.243 133 I C 3.177 179.236 176.117 -0.095 0.000 1.085 133 I CA 2.072 63.345 61.300 -0.045 0.000 1.347 133 I CB -0.232 37.590 38.000 -0.297 0.000 1.044 133 I HN 0.509 nan 8.210 nan 0.000 0.408 134 S N 0.311 115.977 115.700 -0.058 0.000 2.374 134 S HA -0.301 4.170 4.470 0.001 0.000 0.227 134 S C 1.820 176.183 174.600 -0.396 0.000 1.037 134 S CA 1.853 59.931 58.200 -0.204 0.000 1.024 134 S CB -0.973 62.082 63.200 -0.241 0.000 0.861 134 S HN 0.528 nan 8.310 nan 0.000 0.456 135 H N 1.011 119.987 119.070 -0.156 0.000 2.395 135 H HA 0.153 4.709 4.556 0.001 0.000 0.299 135 H C 2.251 177.621 175.328 0.071 0.000 1.070 135 H CA 1.189 57.135 56.048 -0.170 0.000 1.356 135 H CB -0.565 28.984 29.762 -0.355 0.000 1.401 135 H HN 0.243 nan 8.280 nan 0.000 0.524 136 V N 0.930 120.998 119.914 0.257 0.000 2.287 136 V HA -0.267 3.854 4.120 0.001 0.000 0.248 136 V C 2.311 178.349 176.094 -0.092 0.000 1.053 136 V CA 1.805 64.153 62.300 0.079 0.000 1.027 136 V CB -0.660 31.046 31.823 -0.195 0.000 0.646 136 V HN 0.333 nan 8.190 nan 0.000 0.447 137 L N 0.038 121.192 121.223 -0.115 0.000 2.056 137 L HA -0.097 4.244 4.340 0.001 0.000 0.207 137 L C 2.685 179.737 176.870 0.303 0.000 1.078 137 L CA 1.569 56.419 54.840 0.017 0.000 0.749 137 L CB -0.778 41.142 42.059 -0.232 0.000 0.901 137 L HN 0.339 nan 8.230 nan 0.000 0.433 138 A N -0.229 122.694 122.820 0.171 0.000 1.930 138 A HA -0.015 4.306 4.320 0.001 0.000 0.215 138 A C 2.161 179.809 177.584 0.106 0.000 1.176 138 A CA 1.169 53.313 52.037 0.180 0.000 0.632 138 A CB -0.377 18.535 19.000 -0.147 0.000 0.819 138 A HN 0.358 nan 8.150 nan 0.000 0.445 139 L N -1.786 119.511 121.223 0.122 0.000 2.408 139 L HA 0.198 4.539 4.340 0.001 0.000 0.215 139 L C 2.464 179.413 176.870 0.133 0.000 1.081 139 L CA 0.632 55.587 54.840 0.192 0.000 0.840 139 L CB -0.141 42.127 42.059 0.349 0.000 1.002 139 L HN 0.445 nan 8.230 nan 0.000 0.468 140 G N -0.240 108.520 108.800 -0.067 0.000 2.760 140 G HA2 -0.072 3.888 3.960 0.001 0.000 0.214 140 G HA3 -0.072 3.888 3.960 0.001 0.000 0.214 140 G C 1.263 176.045 174.900 -0.196 0.000 1.212 140 G CA 0.076 44.913 45.100 -0.439 0.000 0.858 140 G HN 0.063 nan 8.290 nan 0.000 0.611 141 L N 1.797 122.946 121.223 -0.124 0.000 2.072 141 L HA 0.267 4.608 4.340 0.001 0.000 0.205 141 L C 2.713 179.623 176.870 0.067 0.000 1.079 141 L CA 2.343 57.186 54.840 0.004 0.000 0.752 141 L CB -1.025 41.086 42.059 0.086 0.000 0.906 141 L HN 0.208 nan 8.230 nan 0.000 0.436 142 G N -0.041 108.724 108.800 -0.059 0.000 2.514 142 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 142 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 142 G C -0.565 174.203 174.900 -0.220 0.000 1.198 142 G CA 1.020 45.834 45.100 -0.476 0.000 0.780 142 G HN 0.375 nan 8.290 nan 0.000 0.565 143 P HA -0.123 nan 4.420 nan 0.000 0.215 143 P C 1.339 178.648 177.300 0.015 0.000 1.153 143 P CA 1.053 64.134 63.100 -0.032 0.000 0.853 143 P CB -0.128 31.577 31.700 0.009 0.000 0.788 144 W N 0.373 121.606 121.300 -0.113 0.000 2.335 144 W HA -0.200 4.460 4.660 0.001 0.000 0.311 144 W C 1.971 178.432 176.519 -0.097 0.000 1.213 144 W CA 1.451 58.739 57.345 -0.095 0.000 1.274 144 W CB -0.874 28.523 29.460 -0.104 0.000 1.148 144 W HN -0.207 nan 8.180 nan 0.000 0.498 145 L N -0.079 121.307 121.223 0.272 0.000 2.012 145 L HA -0.285 4.056 4.340 0.001 0.000 0.210 145 L C 2.563 179.388 176.870 -0.075 0.000 1.073 145 L CA 1.777 56.694 54.840 0.127 0.000 0.748 145 L CB -1.157 41.003 42.059 0.167 0.000 0.891 145 L HN -0.126 nan 8.230 nan 0.000 0.431 146 S N -0.414 115.234 115.700 -0.088 0.000 2.419 146 S HA -0.142 4.329 4.470 0.001 0.000 0.233 146 S C 1.825 176.352 174.600 -0.121 0.000 1.016 146 S CA 1.300 59.450 58.200 -0.082 0.000 0.974 146 S CB -0.132 63.023 63.200 -0.076 0.000 0.786 146 S HN 0.398 nan 8.310 nan 0.000 0.492 147 I N 0.516 120.967 120.570 -0.198 0.000 2.628 147 I HA 0.015 4.186 4.170 0.001 0.000 0.255 147 I C 1.934 177.851 176.117 -0.333 0.000 1.119 147 I CA 0.845 62.008 61.300 -0.228 0.000 1.448 147 I CB 0.143 38.017 38.000 -0.209 0.000 1.133 147 I HN 0.033 nan 8.210 nan 0.000 0.438 148 E N 0.480 120.358 120.200 -0.536 0.000 2.086 148 E HA -0.073 4.278 4.350 0.001 0.000 0.190 148 E C 2.345 178.679 176.600 -0.443 0.000 0.975 148 E CA 1.014 57.039 56.400 -0.624 0.000 0.813 148 E CB -0.325 28.637 29.700 -1.229 0.000 0.768 148 E HN 0.354 nan 8.360 nan 0.000 0.457 149 V N 2.127 121.816 119.914 -0.374 0.000 2.287 149 V HA -0.202 3.918 4.120 0.001 0.000 0.248 149 V C -0.703 175.137 176.094 -0.423 0.000 1.053 149 V CA 2.054 64.193 62.300 -0.269 0.000 1.027 149 V CB -1.631 30.147 31.823 -0.075 0.000 0.646 149 V HN 0.164 nan 8.190 nan 0.000 0.447 150 P HA -0.083 nan 4.420 nan 0.000 0.216 150 P C 0.871 177.852 177.300 -0.532 0.000 1.150 150 P CA 1.707 64.322 63.100 -0.809 0.000 0.837 150 P CB -0.157 31.237 31.700 -0.511 0.000 0.786 154 E N 1.334 121.404 120.200 -0.215 0.000 2.158 154 E HA -0.076 4.275 4.350 0.001 0.000 0.191 154 E C 1.872 178.373 176.600 -0.164 0.000 0.982 154 E CA 1.578 57.904 56.400 -0.123 0.000 0.823 154 E CB 0.052 29.691 29.700 -0.101 0.000 0.766 154 E HN 0.693 nan 8.360 nan 0.000 0.468 155 E N -1.353 118.689 120.200 -0.263 0.000 2.347 155 E HA 0.009 4.360 4.350 0.001 0.000 0.196 155 E C 0.855 177.136 176.600 -0.532 0.000 1.008 155 E CA 0.580 56.729 56.400 -0.418 0.000 0.852 155 E CB 0.129 29.467 29.700 -0.602 0.000 0.783 155 E HN 0.373 nan 8.360 nan 0.000 0.505 156 G N 0.123 108.692 108.800 -0.385 0.000 2.163 156 G HA2 -0.253 3.708 3.960 0.001 0.000 0.213 156 G HA3 -0.253 3.708 3.960 0.001 0.000 0.213 156 G C 0.362 175.185 174.900 -0.129 0.000 0.991 156 G CA 0.133 45.100 45.100 -0.222 0.000 0.653 156 G HN 0.211 nan 8.290 nan 0.000 0.518 157 Y N -0.245 120.067 120.300 0.019 0.000 2.519 157 Y HA 0.568 5.118 4.550 0.001 0.000 0.287 157 Y C 1.580 177.523 175.900 0.073 0.000 1.128 157 Y CA 0.012 58.135 58.100 0.038 0.000 1.282 157 Y CB 0.255 38.731 38.460 0.026 0.000 1.027 157 Y HN 0.304 nan 8.280 nan 0.000 0.551 158 L N 1.137 122.468 121.223 0.180 0.000 2.381 158 L HA 0.447 4.788 4.340 0.001 0.000 0.268 158 L C -0.713 176.301 176.870 0.241 0.000 0.997 158 L CA -0.900 54.068 54.840 0.215 0.000 0.818 158 L CB 2.415 44.555 42.059 0.136 0.000 1.310 158 L HN -0.020 nan 8.230 nan 0.000 0.416 159 K N 2.212 122.798 120.400 0.309 0.000 2.480 159 K HA 0.770 5.091 4.320 0.001 0.000 0.258 159 K C -2.684 174.045 176.600 0.215 0.000 0.990 159 K CA -1.809 54.639 56.287 0.269 0.000 0.857 159 K CB 0.619 33.205 32.500 0.143 0.000 1.384 159 K HN 0.091 nan 8.250 nan 0.000 0.446 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 160 P CB 0.000 31.667 31.700 -0.055 0.000 0.726