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 3ag2_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 0.000 174.573 174.600 -0.045 0.000 1.055 4 S CA 0.000 58.109 58.200 -0.151 0.000 1.107 4 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 5 V N 4.218 124.110 119.914 -0.035 0.000 2.421 5 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 5 V C -0.220 175.877 176.094 0.006 0.000 1.031 5 V CA -0.057 62.239 62.300 -0.007 0.000 1.032 5 V CB 0.474 32.291 31.823 -0.009 0.000 1.009 5 V HN 0.391 nan 8.190 nan 0.000 0.477 6 V N 6.628 126.557 119.914 0.025 0.000 2.546 6 V HA 0.382 4.502 4.120 -0.000 0.000 0.284 6 V C 0.332 176.444 176.094 0.032 0.000 1.050 6 V CA -0.700 61.620 62.300 0.035 0.000 0.981 6 V CB 1.258 33.114 31.823 0.056 0.000 0.990 6 V HN 0.807 nan 8.190 nan 0.000 0.474 7 K N 2.462 122.881 120.400 0.031 0.000 2.259 7 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 7 K C 0.794 177.424 176.600 0.050 0.000 0.942 7 K CA -0.649 55.657 56.287 0.032 0.000 0.816 7 K CB 2.014 34.526 32.500 0.020 0.000 1.155 7 K HN 0.580 nan 8.250 nan 0.000 0.428 8 S N 1.480 117.215 115.700 0.059 0.000 2.356 8 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 8 S C 1.450 176.136 174.600 0.144 0.000 1.032 8 S CA 1.433 59.689 58.200 0.094 0.000 1.005 8 S CB -0.144 63.101 63.200 0.075 0.000 0.867 8 S HN 0.767 nan 8.310 nan 0.000 0.449 9 E N 1.655 121.914 120.200 0.098 0.000 2.472 9 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 9 E C -0.037 176.543 176.600 -0.034 0.000 1.046 9 E CA 0.746 57.197 56.400 0.085 0.000 0.871 9 E CB -0.472 29.256 29.700 0.046 0.000 0.806 9 E HN 0.356 nan 8.360 nan 0.000 0.533 10 D N 0.975 121.367 120.400 -0.015 0.000 2.352 10 D HA -0.059 4.581 4.640 -0.000 0.000 0.232 10 D C 1.391 177.639 176.300 -0.087 0.000 1.055 10 D CA 0.195 54.156 54.000 -0.065 0.000 0.891 10 D CB -0.518 40.272 40.800 -0.016 0.000 0.897 10 D HN 0.500 nan 8.370 nan 0.000 0.529 11 Y N 0.098 120.402 120.300 0.007 0.000 2.256 11 Y HA -0.104 4.446 4.550 -0.000 0.000 0.288 11 Y C 2.001 177.903 175.900 0.004 0.000 1.155 11 Y CA 1.140 59.244 58.100 0.005 0.000 1.203 11 Y CB -0.740 37.721 38.460 0.001 0.000 0.980 11 Y HN -0.041 nan 8.280 nan 0.000 0.530 12 A N 0.960 123.431 122.820 -0.582 0.000 2.238 12 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 12 A C 0.657 178.160 177.584 -0.136 0.000 1.177 12 A CA -0.181 51.670 52.037 -0.310 0.000 0.804 12 A CB -0.641 18.092 19.000 -0.445 0.000 0.823 12 A HN 0.408 nan 8.150 nan 0.000 0.482 13 L N 0.434 121.589 121.223 -0.112 0.000 2.360 13 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 13 L C -2.213 174.653 176.870 -0.007 0.000 1.057 13 L CA -2.290 52.518 54.840 -0.053 0.000 0.803 13 L CB 0.977 43.005 42.059 -0.051 0.000 1.207 13 L HN 0.007 nan 8.230 nan 0.000 0.445 14 P HA 0.047 nan 4.420 nan 0.000 0.266 14 P C -0.939 176.390 177.300 0.048 0.000 1.193 14 P CA -0.050 63.069 63.100 0.033 0.000 0.770 14 P CB 0.693 32.418 31.700 0.041 0.000 0.836 15 S N 1.432 117.169 115.700 0.061 0.000 2.667 15 S HA 0.541 5.011 4.470 -0.000 0.000 0.292 15 S C -1.328 173.344 174.600 0.119 0.000 1.126 15 S CA -0.813 57.442 58.200 0.091 0.000 0.881 15 S CB 0.916 64.159 63.200 0.072 0.000 1.132 15 S HN 0.355 nan 8.310 nan 0.000 0.492 16 Y N 1.401 121.741 120.300 0.066 0.000 2.310 16 Y HA 0.589 5.139 4.550 -0.000 0.000 0.326 16 Y C -0.400 175.546 175.900 0.077 0.000 1.151 16 Y CA -0.210 57.941 58.100 0.086 0.000 1.195 16 Y CB 1.181 39.700 38.460 0.097 0.000 1.210 16 Y HN 0.814 nan 8.280 nan 0.000 0.483 17 V N 2.210 121.709 119.914 -0.691 0.000 2.808 17 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 17 V C -1.457 174.346 176.094 -0.486 0.000 1.099 17 V CA -1.054 61.038 62.300 -0.346 0.000 0.920 17 V CB 2.064 33.791 31.823 -0.160 0.000 1.014 17 V HN 0.701 nan 8.190 nan 0.000 0.425 18 D N 4.095 124.392 120.400 -0.172 0.000 2.428 18 D HA 0.519 5.159 4.640 -0.000 0.000 0.221 18 D C -0.201 176.008 176.300 -0.152 0.000 1.123 18 D CA 0.060 53.987 54.000 -0.122 0.000 0.869 18 D CB 1.019 41.816 40.800 -0.006 0.000 1.032 18 D HN 0.581 nan 8.370 nan 0.000 0.506 19 R N 1.837 122.231 120.500 -0.176 0.000 2.564 19 R HA 0.308 4.648 4.340 -0.000 0.000 0.284 19 R C 0.984 177.144 176.300 -0.234 0.000 1.031 19 R CA -0.717 55.286 56.100 -0.162 0.000 0.904 19 R CB 2.121 32.390 30.300 -0.051 0.000 1.199 19 R HN 0.156 nan 8.270 nan 0.000 0.443 20 R N 0.722 121.043 120.500 -0.299 0.000 2.127 20 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 20 R C 0.882 177.211 176.300 0.048 0.000 1.134 20 R CA 1.975 57.902 56.100 -0.288 0.000 0.975 20 R CB -0.047 30.196 30.300 -0.095 0.000 0.865 20 R HN 0.618 nan 8.270 nan 0.000 0.447 21 D N -1.545 118.883 120.400 0.046 0.000 2.339 21 D HA -0.115 4.525 4.640 -0.000 0.000 0.217 21 D C -0.120 176.288 176.300 0.179 0.000 1.050 21 D CA 0.225 54.287 54.000 0.103 0.000 0.856 21 D CB 0.044 40.885 40.800 0.069 0.000 0.922 21 D HN 0.214 nan 8.370 nan 0.000 0.518 22 Y N 1.144 121.440 120.300 -0.006 0.000 2.477 22 Y HA 0.275 4.825 4.550 -0.000 0.000 0.340 22 Y C -1.932 173.975 175.900 0.013 0.000 0.987 22 Y CA -2.215 55.881 58.100 -0.005 0.000 1.127 22 Y CB 1.232 39.666 38.460 -0.043 0.000 1.139 22 Y HN -0.206 nan 8.280 nan 0.000 0.637 23 P HA -0.129 nan 4.420 nan 0.000 0.219 23 P C -0.076 177.237 177.300 0.023 0.000 1.146 23 P CA 1.319 64.480 63.100 0.101 0.000 0.808 23 P CB 0.703 32.494 31.700 0.151 0.000 0.779 24 L N 0.842 121.995 121.223 -0.116 0.000 2.356 24 L HA 0.396 4.736 4.340 -0.000 0.000 0.264 24 L C -2.296 174.468 176.870 -0.177 0.000 1.029 24 L CA -2.163 52.670 54.840 -0.012 0.000 0.897 24 L CB 1.213 43.264 42.059 -0.013 0.000 1.256 24 L HN -0.162 nan 8.230 nan 0.000 0.444 25 P HA 0.126 nan 4.420 nan 0.000 0.274 25 P C -0.035 177.304 177.300 0.066 0.000 1.260 25 P CA -0.341 62.777 63.100 0.031 0.000 0.793 25 P CB 1.054 32.658 31.700 -0.161 0.000 1.048 26 D N -1.433 119.052 120.400 0.142 0.000 2.277 26 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 26 D C 0.682 177.033 176.300 0.084 0.000 0.962 26 D CA 0.925 54.994 54.000 0.114 0.000 0.865 26 D CB -0.085 40.793 40.800 0.131 0.000 0.939 26 D HN 0.215 nan 8.370 nan 0.000 0.510 27 V N -3.068 116.915 119.914 0.115 0.000 3.102 27 V HA 0.842 4.962 4.120 -0.000 0.000 0.312 27 V C -0.300 175.886 176.094 0.153 0.000 1.135 27 V CA -1.634 60.730 62.300 0.108 0.000 1.022 27 V CB 1.538 33.426 31.823 0.110 0.000 1.056 27 V HN -0.046 nan 8.190 nan 0.000 0.436 28 A N 0.082 122.929 122.820 0.046 0.000 2.425 28 A HA 0.407 4.727 4.320 -0.000 0.000 0.249 28 A C 0.985 178.566 177.584 -0.005 0.000 1.084 28 A CA 0.597 52.614 52.037 -0.033 0.000 0.781 28 A CB -0.363 18.568 19.000 -0.115 0.000 1.019 28 A HN 1.436 nan 8.150 nan 0.000 0.490 29 H N 1.702 120.576 119.070 -0.328 0.000 2.357 29 H HA -0.096 4.460 4.556 -0.000 0.000 0.296 29 H C 0.150 175.301 175.328 -0.296 0.000 1.108 29 H CA 2.393 58.086 56.048 -0.593 0.000 1.273 29 H CB -0.045 29.253 29.762 -0.774 0.000 1.367 29 H HN 0.238 nan 8.280 nan 0.000 0.498 30 V N 2.126 121.807 119.914 -0.388 0.000 2.378 30 V HA 0.178 4.298 4.120 -0.000 0.000 0.288 30 V C 0.834 176.809 176.094 -0.200 0.000 1.016 30 V CA -0.146 61.934 62.300 -0.367 0.000 0.840 30 V CB 1.658 33.266 31.823 -0.359 0.000 0.994 30 V HN 0.576 nan 8.190 nan 0.000 0.431 31 K N 3.408 123.716 120.400 -0.153 0.000 2.335 31 K HA 0.220 4.540 4.320 -0.000 0.000 0.195 31 K C 0.372 176.923 176.600 -0.081 0.000 1.058 31 K CA 0.162 56.391 56.287 -0.098 0.000 0.988 31 K CB 0.359 32.819 32.500 -0.067 0.000 0.880 31 K HN 0.609 nan 8.250 nan 0.000 0.513 32 N N 1.102 119.750 118.700 -0.087 0.000 2.479 32 N HA 0.310 5.050 4.740 -0.000 0.000 0.285 32 N C -1.452 174.017 175.510 -0.069 0.000 1.075 32 N CA -0.571 52.439 53.050 -0.067 0.000 0.967 32 N CB 1.488 39.939 38.487 -0.060 0.000 1.137 32 N HN 0.033 nan 8.380 nan 0.000 0.472 33 L N 1.557 122.749 121.223 -0.051 0.000 2.341 33 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 33 L C 0.480 177.329 176.870 -0.035 0.000 1.005 33 L CA -0.835 53.977 54.840 -0.046 0.000 0.818 33 L CB 1.701 43.737 42.059 -0.039 0.000 1.259 33 L HN 0.631 nan 8.230 nan 0.000 0.418 34 S N 1.775 117.456 115.700 -0.032 0.000 2.596 34 S HA 0.232 4.702 4.470 -0.000 0.000 0.260 34 S C 1.335 175.925 174.600 -0.018 0.000 1.336 34 S CA 0.076 58.262 58.200 -0.024 0.000 0.993 34 S CB 1.311 64.498 63.200 -0.022 0.000 0.923 34 S HN 0.724 nan 8.310 nan 0.000 0.567 35 A N 1.698 124.511 122.820 -0.013 0.000 1.892 35 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 35 A C 2.524 180.104 177.584 -0.006 0.000 1.188 35 A CA 2.574 54.606 52.037 -0.009 0.000 0.631 35 A CB -1.887 17.109 19.000 -0.006 0.000 0.822 35 A HN 1.374 nan 8.150 nan 0.000 0.447 36 S N -0.525 115.171 115.700 -0.006 0.000 2.383 36 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 36 S C 1.941 176.538 174.600 -0.004 0.000 1.026 36 S CA 1.297 59.495 58.200 -0.003 0.000 0.981 36 S CB -0.572 62.627 63.200 -0.002 0.000 0.818 36 S HN 0.701 nan 8.310 nan 0.000 0.472 37 Q N 1.449 121.242 119.800 -0.011 0.000 2.084 37 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 37 Q C 2.192 178.184 176.000 -0.012 0.000 0.978 37 Q CA 1.497 57.291 55.803 -0.015 0.000 0.844 37 Q CB -0.292 28.430 28.738 -0.027 0.000 0.898 37 Q HN 0.613 nan 8.270 nan 0.000 0.426 38 K N 0.552 120.946 120.400 -0.011 0.000 2.097 38 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 38 K C 2.094 178.695 176.600 0.002 0.000 1.049 38 K CA 1.241 57.524 56.287 -0.007 0.000 0.933 38 K CB -0.198 32.297 32.500 -0.007 0.000 0.717 38 K HN 0.153 nan 8.250 nan 0.000 0.442 39 A N 1.230 124.052 122.820 0.004 0.000 1.930 39 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 39 A C 2.076 179.670 177.584 0.018 0.000 1.175 39 A CA 1.032 53.075 52.037 0.011 0.000 0.627 39 A CB -0.465 18.540 19.000 0.009 0.000 0.815 39 A HN 0.200 nan 8.150 nan 0.000 0.443 40 L N -0.226 121.006 121.223 0.014 0.000 2.017 40 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 40 L C 2.062 178.949 176.870 0.027 0.000 1.073 40 L CA 2.016 56.867 54.840 0.019 0.000 0.745 40 L CB -0.536 41.528 42.059 0.009 0.000 0.894 40 L HN 0.172 nan 8.230 nan 0.000 0.432 41 K N -0.253 120.157 120.400 0.017 0.000 2.147 41 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 41 K C 2.014 178.640 176.600 0.043 0.000 1.049 41 K CA 0.876 57.178 56.287 0.023 0.000 0.936 41 K CB -0.286 32.218 32.500 0.006 0.000 0.722 41 K HN 0.417 nan 8.250 nan 0.000 0.446 42 E N 0.923 121.144 120.200 0.035 0.000 2.047 42 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 42 E C 2.004 178.639 176.600 0.058 0.000 0.987 42 E CA 0.852 57.276 56.400 0.040 0.000 0.799 42 E CB -0.051 29.665 29.700 0.027 0.000 0.752 42 E HN 0.263 nan 8.360 nan 0.000 0.449 43 K N 1.091 121.526 120.400 0.059 0.000 2.103 43 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 43 K C 2.039 178.718 176.600 0.131 0.000 1.048 43 K CA 1.494 57.827 56.287 0.077 0.000 0.930 43 K CB -0.049 32.491 32.500 0.066 0.000 0.716 43 K HN 0.036 nan 8.250 nan 0.000 0.444 44 E N 0.636 120.925 120.200 0.148 0.000 2.267 44 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 44 E C 1.121 177.922 176.600 0.334 0.000 0.998 44 E CA 1.031 57.592 56.400 0.267 0.000 0.830 44 E CB 0.188 29.987 29.700 0.164 0.000 0.751 44 E HN 0.297 nan 8.360 nan 0.000 0.491 45 K N 0.071 120.576 120.400 0.174 0.000 2.365 45 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 45 K C 0.907 177.530 176.600 0.039 0.000 1.045 45 K CA 0.439 56.791 56.287 0.109 0.000 0.962 45 K CB 0.178 32.716 32.500 0.063 0.000 0.759 45 K HN 0.039 nan 8.250 nan 0.000 0.469 46 A N 1.465 124.318 122.820 0.055 0.000 2.240 46 A HA 0.209 4.529 4.320 -0.000 0.000 0.292 46 A C 0.115 177.672 177.584 -0.044 0.000 1.121 46 A CA -0.445 51.594 52.037 0.004 0.000 0.851 46 A CB 0.614 19.634 19.000 0.033 0.000 1.167 46 A HN 0.147 nan 8.150 nan 0.000 0.503 47 S N -0.517 115.139 115.700 -0.073 0.000 2.563 47 S HA -0.021 4.449 4.470 -0.000 0.000 0.294 47 S C 0.495 175.124 174.600 0.048 0.000 1.279 47 S CA -0.087 58.046 58.200 -0.113 0.000 1.069 47 S CB -0.205 62.959 63.200 -0.061 0.000 0.828 47 S HN 0.527 nan 8.310 nan 0.000 0.497 48 W N 3.273 124.582 121.300 0.015 0.000 2.525 48 W HA 0.017 4.677 4.660 -0.000 0.000 0.259 48 W C 2.300 178.828 176.519 0.016 0.000 1.253 48 W CA 0.345 57.701 57.345 0.019 0.000 1.262 48 W CB -1.876 27.599 29.460 0.024 0.000 1.122 48 W HN 0.706 nan 8.180 nan 0.000 0.607 49 S N -0.156 115.656 115.700 0.186 0.000 2.447 49 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 49 S C 1.829 176.484 174.600 0.091 0.000 1.006 49 S CA 1.290 59.558 58.200 0.115 0.000 0.957 49 S CB -0.251 62.988 63.200 0.065 0.000 0.773 49 S HN 0.121 nan 8.310 nan 0.000 0.507 50 S N 0.943 116.699 115.700 0.094 0.000 2.527 50 S HA 0.199 4.669 4.470 -0.000 0.000 0.222 50 S C 0.356 175.005 174.600 0.082 0.000 0.985 50 S CA 0.084 58.328 58.200 0.074 0.000 0.921 50 S CB -0.139 63.099 63.200 0.063 0.000 0.772 50 S HN 0.199 nan 8.310 nan 0.000 0.529 51 L N 3.259 124.549 121.223 0.112 0.000 2.416 51 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 51 L C 1.003 177.909 176.870 0.059 0.000 1.161 51 L CA -0.172 54.721 54.840 0.088 0.000 0.845 51 L CB 0.127 42.247 42.059 0.102 0.000 1.119 51 L HN 0.193 nan 8.230 nan 0.000 0.464 52 S N 3.423 119.147 115.700 0.041 0.000 2.614 52 S HA 0.282 4.752 4.470 -0.000 0.000 0.265 52 S C 1.504 176.117 174.600 0.022 0.000 1.303 52 S CA -0.791 57.426 58.200 0.029 0.000 1.000 52 S CB 0.841 64.055 63.200 0.022 0.000 0.935 52 S HN 0.389 nan 8.310 nan 0.000 0.551 53 I N 1.340 121.919 120.570 0.015 0.000 2.163 53 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 53 I C 1.955 178.075 176.117 0.005 0.000 1.085 53 I CA 1.536 62.839 61.300 0.005 0.000 1.347 53 I CB -1.712 36.288 38.000 0.000 0.000 1.044 53 I HN 0.660 nan 8.210 nan 0.000 0.408 54 D N 0.683 121.089 120.400 0.009 0.000 2.149 54 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 54 D C 2.162 178.471 176.300 0.016 0.000 0.990 54 D CA 1.082 55.090 54.000 0.012 0.000 0.839 54 D CB -0.169 40.638 40.800 0.012 0.000 0.948 54 D HN 0.476 nan 8.370 nan 0.000 0.460 55 E N 0.434 120.644 120.200 0.016 0.000 2.106 55 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 55 E C 2.005 178.611 176.600 0.009 0.000 0.984 55 E CA 0.691 57.100 56.400 0.016 0.000 0.806 55 E CB 0.086 29.799 29.700 0.022 0.000 0.750 55 E HN 0.256 nan 8.360 nan 0.000 0.458 56 K N 0.416 120.816 120.400 0.001 0.000 2.057 56 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 56 K C 2.176 178.791 176.600 0.025 0.000 1.049 56 K CA 1.042 57.319 56.287 -0.018 0.000 0.931 56 K CB -0.066 32.417 32.500 -0.027 0.000 0.714 56 K HN -0.029 nan 8.250 nan 0.000 0.440 57 V N 1.620 121.549 119.914 0.026 0.000 2.343 57 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 57 V C 2.254 178.412 176.094 0.106 0.000 1.051 57 V CA 1.716 64.050 62.300 0.056 0.000 1.036 57 V CB -0.348 31.488 31.823 0.022 0.000 0.654 57 V HN 0.370 nan 8.190 nan 0.000 0.451 58 E N -0.120 120.118 120.200 0.063 0.000 2.077 58 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 58 E C 2.279 178.912 176.600 0.056 0.000 0.989 58 E CA 1.261 57.695 56.400 0.056 0.000 0.800 58 E CB -0.105 29.612 29.700 0.028 0.000 0.746 58 E HN 0.536 nan 8.360 nan 0.000 0.452 59 L N -0.002 121.243 121.223 0.038 0.000 2.042 59 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 59 L C 2.519 179.414 176.870 0.042 0.000 1.076 59 L CA 1.445 56.288 54.840 0.006 0.000 0.749 59 L CB -0.556 41.476 42.059 -0.045 0.000 0.893 59 L HN 0.277 nan 8.230 nan 0.000 0.432 60 Y N 0.764 121.067 120.300 0.005 0.000 2.128 60 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 60 Y C 2.668 178.646 175.900 0.129 0.000 1.154 60 Y CA 1.500 59.668 58.100 0.114 0.000 1.149 60 Y CB -0.015 38.523 38.460 0.130 0.000 0.976 60 Y HN -0.009 nan 8.280 nan 0.000 0.505 61 R N 0.261 120.923 120.500 0.271 0.000 2.237 61 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 61 R C 2.099 178.454 176.300 0.092 0.000 1.080 61 R CA 0.844 57.061 56.100 0.194 0.000 0.995 61 R CB -0.763 29.654 30.300 0.195 0.000 0.875 61 R HN 0.463 nan 8.270 nan 0.000 0.462 62 L N 0.113 121.328 121.223 -0.013 0.000 2.095 62 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 62 L C 2.374 179.133 176.870 -0.185 0.000 1.080 62 L CA 1.015 55.797 54.840 -0.096 0.000 0.759 62 L CB -0.313 41.686 42.059 -0.100 0.000 0.914 62 L HN -0.010 nan 8.230 nan 0.000 0.439 63 K N 0.337 120.541 120.400 -0.326 0.000 2.076 63 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 63 K C 0.055 176.174 176.600 -0.802 0.000 1.051 63 K CA 1.078 56.970 56.287 -0.659 0.000 0.949 63 K CB 0.057 31.961 32.500 -0.994 0.000 0.726 63 K HN 0.019 nan 8.250 nan 0.000 0.443 64 F N -0.091 119.724 119.950 -0.225 0.000 2.563 64 F HA 0.363 4.890 4.527 -0.000 0.000 0.316 64 F C 1.120 176.682 175.800 -0.396 0.000 1.076 64 F CA -1.069 56.784 58.000 -0.244 0.000 0.921 64 F CB 1.923 40.621 39.000 -0.503 0.000 1.209 64 F HN -0.255 nan 8.300 nan 0.000 0.462 65 K N 0.857 120.996 120.400 -0.435 0.000 2.017 65 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 65 K C -0.241 176.300 176.600 -0.099 0.000 1.035 65 K CA 0.979 56.844 56.287 -0.704 0.000 0.947 65 K CB 0.171 32.152 32.500 -0.864 0.000 0.749 65 K HN 0.685 nan 8.250 nan 0.000 0.443 66 E N 0.864 121.104 120.200 0.066 0.000 2.207 66 E HA 0.137 4.487 4.350 -0.000 0.000 0.270 66 E C -0.749 175.990 176.600 0.232 0.000 0.927 66 E CA -0.747 55.729 56.400 0.126 0.000 0.799 66 E CB 1.971 31.708 29.700 0.062 0.000 1.172 66 E HN 0.348 nan 8.360 nan 0.000 0.404 67 S N 0.824 116.687 115.700 0.271 0.000 2.617 67 S HA 0.116 4.586 4.470 -0.000 0.000 0.259 67 S C 0.770 175.507 174.600 0.230 0.000 1.301 67 S CA -0.417 57.970 58.200 0.311 0.000 0.984 67 S CB 0.285 63.566 63.200 0.136 0.000 0.954 67 S HN 0.444 nan 8.310 nan 0.000 0.572 68 F N 0.946 120.902 119.950 0.011 0.000 2.102 68 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 68 F C 2.847 178.644 175.800 -0.005 0.000 1.105 68 F CA 1.388 59.381 58.000 -0.011 0.000 1.239 68 F CB -1.342 37.639 39.000 -0.032 0.000 0.991 68 F HN 0.761 nan 8.300 nan 0.000 0.474 69 A N -0.142 122.787 122.820 0.183 0.000 1.883 69 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 69 A C 2.135 179.753 177.584 0.057 0.000 1.186 69 A CA 2.017 54.109 52.037 0.091 0.000 0.624 69 A CB -0.902 18.131 19.000 0.055 0.000 0.822 69 A HN 0.451 nan 8.150 nan 0.000 0.444 70 E N -0.505 119.728 120.200 0.056 0.000 2.058 70 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 70 E C 2.176 178.785 176.600 0.015 0.000 0.997 70 E CA 1.765 58.188 56.400 0.038 0.000 0.801 70 E CB -0.373 29.357 29.700 0.050 0.000 0.746 70 E HN 0.889 nan 8.360 nan 0.000 0.450 71 M N 0.121 119.715 119.600 -0.009 0.000 2.319 71 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 71 M C 0.703 176.969 176.300 -0.057 0.000 1.068 71 M CA 1.391 56.660 55.300 -0.053 0.000 1.118 71 M CB 0.207 32.730 32.600 -0.128 0.000 1.395 71 M HN -0.153 nan 8.290 nan 0.000 0.435 72 N N 2.136 120.813 118.700 -0.038 0.000 2.268 72 N HA 0.105 4.845 4.740 -0.000 0.000 0.204 72 N C -0.281 175.233 175.510 0.007 0.000 1.124 72 N CA 0.024 53.061 53.050 -0.022 0.000 0.838 72 N CB -0.122 38.364 38.487 -0.001 0.000 0.994 72 N HN 0.591 nan 8.380 nan 0.000 0.489 73 R N 0.573 121.081 120.500 0.013 0.000 2.594 73 R HA 0.285 4.625 4.340 -0.000 0.000 0.272 73 R C 0.458 176.776 176.300 0.031 0.000 1.074 73 R CA -0.340 55.775 56.100 0.025 0.000 1.105 73 R CB 0.405 30.721 30.300 0.026 0.000 1.008 73 R HN -0.056 nan 8.270 nan 0.000 0.472 74 S N 1.032 116.757 115.700 0.042 0.000 2.669 74 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 74 S C 0.123 174.767 174.600 0.073 0.000 1.225 74 S CA -0.154 58.081 58.200 0.059 0.000 0.991 74 S CB 1.596 64.835 63.200 0.064 0.000 0.987 74 S HN 0.880 nan 8.310 nan 0.000 0.552 75 T N -1.451 113.165 114.554 0.103 0.000 2.864 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 75 T C -0.072 174.702 174.700 0.123 0.000 1.082 75 T CA -1.011 61.140 62.100 0.086 0.000 1.009 75 T CB 1.094 69.998 68.868 0.060 0.000 1.234 75 T HN 0.487 nan 8.240 nan 0.000 0.526 76 N N 0.092 118.810 118.700 0.029 0.000 2.322 76 N HA 0.062 4.802 4.740 -0.000 0.000 0.194 76 N C 1.358 176.739 175.510 -0.214 0.000 1.126 76 N CA 0.079 53.065 53.050 -0.107 0.000 0.845 76 N CB 0.131 38.536 38.487 -0.137 0.000 0.976 76 N HN 0.795 nan 8.380 nan 0.000 0.475 77 E N 0.984 121.162 120.200 -0.037 0.000 2.130 77 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 77 E C 1.706 178.305 176.600 -0.001 0.000 0.998 77 E CA 1.119 57.509 56.400 -0.016 0.000 0.806 77 E CB -0.074 29.659 29.700 0.054 0.000 0.738 77 E HN 0.521 nan 8.360 nan 0.000 0.459 78 W N 1.066 122.375 121.300 0.015 0.000 2.363 78 W HA -0.173 4.487 4.660 -0.000 0.000 0.296 78 W C 1.375 177.909 176.519 0.025 0.000 1.212 78 W CA 0.766 58.123 57.345 0.019 0.000 1.260 78 W CB -0.643 28.827 29.460 0.017 0.000 1.131 78 W HN -0.060 nan 8.180 nan 0.000 0.530 79 K N 0.609 120.467 120.400 -0.904 0.000 2.032 79 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 79 K C 2.223 178.649 176.600 -0.291 0.000 1.048 79 K CA 2.649 58.440 56.287 -0.826 0.000 0.927 79 K CB -0.613 31.339 32.500 -0.914 0.000 0.712 79 K HN 0.030 nan 8.250 nan 0.000 0.441 80 T N 1.081 115.507 114.554 -0.212 0.000 2.777 80 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 80 T C 2.064 176.766 174.700 0.002 0.000 1.040 80 T CA 1.155 63.203 62.100 -0.086 0.000 1.141 80 T CB -0.162 68.667 68.868 -0.065 0.000 0.868 80 T HN -0.051 nan 8.240 nan 0.000 0.444 81 V N 1.090 121.025 119.914 0.035 0.000 2.295 81 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 81 V C 2.642 178.812 176.094 0.127 0.000 1.049 81 V CA 1.370 63.726 62.300 0.093 0.000 1.024 81 V CB -0.640 31.250 31.823 0.112 0.000 0.648 81 V HN 0.300 nan 8.190 nan 0.000 0.447 82 V N 0.719 120.723 119.914 0.151 0.000 2.379 82 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 82 V C 2.617 178.797 176.094 0.143 0.000 1.044 82 V CA 2.018 64.423 62.300 0.175 0.000 1.036 82 V CB -1.231 30.751 31.823 0.266 0.000 0.664 82 V HN 0.604 nan 8.190 nan 0.000 0.453 83 G N -0.329 108.527 108.800 0.094 0.000 2.418 83 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 83 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 83 G C 1.748 176.739 174.900 0.152 0.000 1.158 83 G CA 1.055 46.208 45.100 0.088 0.000 0.771 83 G HN 0.590 nan 8.290 nan 0.000 0.545 84 A N 1.082 124.001 122.820 0.164 0.000 1.898 84 A HA 0.359 4.679 4.320 -0.000 0.000 0.216 84 A C 2.809 180.659 177.584 0.443 0.000 1.181 84 A CA 2.047 54.255 52.037 0.285 0.000 0.620 84 A CB -0.742 18.421 19.000 0.271 0.000 0.819 84 A HN 0.734 nan 8.150 nan 0.000 0.442 85 A N -0.328 122.679 122.820 0.311 0.000 1.877 85 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 85 A C 2.261 179.996 177.584 0.251 0.000 1.186 85 A CA 1.873 54.083 52.037 0.288 0.000 0.620 85 A CB -0.583 18.521 19.000 0.173 0.000 0.822 85 A HN 0.525 nan 8.150 nan 0.000 0.443 86 M N -2.000 117.715 119.600 0.191 0.000 2.149 86 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 86 M C 2.126 178.486 176.300 0.101 0.000 1.064 86 M CA 1.846 57.225 55.300 0.131 0.000 1.102 86 M CB -0.469 32.202 32.600 0.117 0.000 1.369 86 M HN 0.580 nan 8.290 nan 0.000 0.408 87 F N 0.610 120.582 119.950 0.037 0.000 2.095 87 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 87 F C 1.735 177.485 175.800 -0.084 0.000 1.104 87 F CA 1.753 59.708 58.000 -0.076 0.000 1.232 87 F CB -0.388 38.490 39.000 -0.204 0.000 0.987 87 F HN -0.067 nan 8.300 nan 0.000 0.475 88 F N 0.227 120.150 119.950 -0.044 0.000 2.325 88 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 88 F C 2.199 177.978 175.800 -0.035 0.000 1.090 88 F CA 0.975 58.939 58.000 -0.059 0.000 1.392 88 F CB -0.473 38.585 39.000 0.098 0.000 1.053 88 F HN -0.049 nan 8.300 nan 0.000 0.521 89 I N -0.477 120.165 120.570 0.121 0.000 2.394 89 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 89 I C 2.701 178.797 176.117 -0.035 0.000 1.136 89 I CA 1.295 62.630 61.300 0.058 0.000 1.425 89 I CB -0.974 37.066 38.000 0.065 0.000 1.079 89 I HN 0.178 nan 8.210 nan 0.000 0.425 90 G N 0.782 109.506 108.800 -0.125 0.000 2.404 90 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 90 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 90 G C 1.601 176.360 174.900 -0.234 0.000 1.174 90 G CA 0.477 45.467 45.100 -0.185 0.000 0.780 90 G HN 0.349 nan 8.290 nan 0.000 0.537 91 F N 2.465 122.101 119.950 -0.523 0.000 2.120 91 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 91 F C 2.797 178.499 175.800 -0.162 0.000 1.095 91 F CA 2.261 60.022 58.000 -0.399 0.000 1.249 91 F CB -0.628 38.065 39.000 -0.512 0.000 0.995 91 F HN 0.136 nan 8.300 nan 0.000 0.480 92 T N 0.715 115.158 114.554 -0.185 0.000 2.699 92 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 92 T C 2.224 176.801 174.700 -0.205 0.000 1.036 92 T CA 1.608 63.601 62.100 -0.177 0.000 1.147 92 T CB -0.989 67.871 68.868 -0.013 0.000 0.862 92 T HN 0.422 nan 8.240 nan 0.000 0.446 93 A N 1.266 123.992 122.820 -0.157 0.000 1.940 93 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 93 A C 2.323 179.823 177.584 -0.141 0.000 1.176 93 A CA 1.186 53.156 52.037 -0.112 0.000 0.631 93 A CB -0.865 18.085 19.000 -0.083 0.000 0.814 93 A HN 0.503 nan 8.150 nan 0.000 0.446 94 L N -0.582 120.495 121.223 -0.244 0.000 2.042 94 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 94 L C 2.538 179.294 176.870 -0.190 0.000 1.076 94 L CA 1.190 55.892 54.840 -0.231 0.000 0.749 94 L CB -0.679 41.176 42.059 -0.339 0.000 0.893 94 L HN 0.405 nan 8.230 nan 0.000 0.432 95 L N -0.551 120.473 121.223 -0.330 0.000 2.046 95 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 95 L C 2.541 179.431 176.870 0.032 0.000 1.077 95 L CA 1.242 55.980 54.840 -0.171 0.000 0.747 95 L CB -0.557 41.349 42.059 -0.254 0.000 0.896 95 L HN 0.296 nan 8.230 nan 0.000 0.432 96 L N -0.419 120.800 121.223 -0.007 0.000 2.093 96 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 96 L C 2.519 179.432 176.870 0.073 0.000 1.085 96 L CA 1.145 56.012 54.840 0.044 0.000 0.755 96 L CB -0.289 41.779 42.059 0.015 0.000 0.904 96 L HN 0.188 nan 8.230 nan 0.000 0.435 97 I N -1.336 119.264 120.570 0.049 0.000 2.179 97 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 97 I C 2.392 178.569 176.117 0.101 0.000 1.088 97 I CA 1.748 63.078 61.300 0.049 0.000 1.357 97 I CB -0.349 37.663 38.000 0.019 0.000 1.051 97 I HN 0.378 nan 8.210 nan 0.000 0.409 98 W N 1.957 123.245 121.300 -0.020 0.000 2.335 98 W HA -0.274 4.386 4.660 -0.000 0.000 0.311 98 W C 2.610 179.186 176.519 0.095 0.000 1.213 98 W CA 2.174 59.566 57.345 0.078 0.000 1.274 98 W CB -0.161 29.331 29.460 0.054 0.000 1.148 98 W HN 0.136 nan 8.180 nan 0.000 0.498 99 E N 0.512 120.896 120.200 0.307 0.000 2.077 99 E HA -0.331 4.019 4.350 -0.000 0.000 0.193 99 E C 2.100 178.593 176.600 -0.178 0.000 0.989 99 E CA 1.742 58.163 56.400 0.035 0.000 0.800 99 E CB -0.287 29.414 29.700 0.003 0.000 0.746 99 E HN 0.060 nan 8.360 nan 0.000 0.452 100 K N 0.039 120.429 120.400 -0.016 0.000 2.097 100 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 100 K C 1.976 178.537 176.600 -0.065 0.000 1.049 100 K CA 2.043 58.371 56.287 0.069 0.000 0.933 100 K CB -0.502 32.054 32.500 0.093 0.000 0.717 100 K HN 0.266 nan 8.250 nan 0.000 0.442 101 H N -1.942 116.953 119.070 -0.292 0.000 2.372 101 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 101 H C 0.824 175.764 175.328 -0.646 0.000 1.065 101 H CA 1.914 57.669 56.048 -0.489 0.000 1.364 101 H CB 0.148 29.486 29.762 -0.706 0.000 1.406 101 H HN 0.256 nan 8.280 nan 0.000 0.521 102 Y N -1.902 118.122 120.300 -0.459 0.000 2.498 102 Y HA 0.176 4.726 4.550 -0.000 0.000 0.259 102 Y C 1.915 177.524 175.900 -0.484 0.000 1.086 102 Y CA 0.314 58.060 58.100 -0.590 0.000 1.287 102 Y CB 0.817 38.629 38.460 -1.079 0.000 1.146 102 Y HN 0.079 nan 8.280 nan 0.000 0.523 103 V N -2.299 117.421 119.914 -0.323 0.000 2.806 103 V HA 0.009 4.129 4.120 -0.000 0.000 0.239 103 V C 0.125 176.139 176.094 -0.134 0.000 1.113 103 V CA 0.085 62.237 62.300 -0.245 0.000 1.137 103 V CB -0.177 31.452 31.823 -0.323 0.000 0.865 103 V HN 0.051 nan 8.190 nan 0.000 0.482 104 Y N 0.974 121.211 120.300 -0.105 0.000 2.377 104 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 104 Y C 1.193 177.022 175.900 -0.117 0.000 1.108 104 Y CA -0.135 57.909 58.100 -0.094 0.000 1.308 104 Y CB 0.920 39.324 38.460 -0.094 0.000 1.216 104 Y HN 0.269 nan 8.280 nan 0.000 0.518 105 G N 3.668 112.519 108.800 0.086 0.000 2.525 105 G HA2 0.353 4.313 3.960 -0.000 0.000 0.287 105 G HA3 0.353 4.313 3.960 -0.000 0.000 0.287 105 G C -2.482 172.391 174.900 -0.044 0.000 1.350 105 G CA -1.261 43.835 45.100 -0.006 0.000 1.039 105 G HN 0.421 nan 8.290 nan 0.000 0.513 106 P HA 0.202 nan 4.420 nan 0.000 0.268 106 P C 0.240 177.482 177.300 -0.097 0.000 1.204 106 P CA -0.067 62.988 63.100 -0.075 0.000 0.768 106 P CB 0.773 32.444 31.700 -0.049 0.000 0.842 107 I N 0.983 121.467 120.570 -0.143 0.000 3.156 107 I HA 0.473 4.643 4.170 -0.000 0.000 0.306 107 I C -2.140 173.937 176.117 -0.068 0.000 1.048 107 I CA -2.622 58.567 61.300 -0.186 0.000 1.207 107 I CB -1.097 36.662 38.000 -0.401 0.000 1.456 107 I HN 0.134 nan 8.210 nan 0.000 0.616 108 P HA 0.039 nan 4.420 nan 0.000 0.268 108 P C -0.267 177.022 177.300 -0.019 0.000 1.208 108 P CA 0.167 63.267 63.100 -0.001 0.000 0.777 108 P CB 0.233 31.922 31.700 -0.019 0.000 0.875 109 H N -1.251 117.741 119.070 -0.130 0.000 2.545 109 H HA -0.089 4.467 4.556 -0.000 0.000 0.282 109 H C 1.149 176.265 175.328 -0.354 0.000 1.020 109 H CA 1.441 57.383 56.048 -0.178 0.000 1.243 109 H CB -1.127 28.512 29.762 -0.206 0.000 1.377 109 H HN 0.329 nan 8.280 nan 0.000 0.581 110 T N -2.837 111.072 114.554 -1.074 0.000 3.098 110 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 110 T C 0.932 175.243 174.700 -0.649 0.000 1.145 110 T CA 0.483 61.769 62.100 -1.356 0.000 1.092 110 T CB -0.573 67.488 68.868 -1.345 0.000 0.908 110 T HN 0.365 nan 8.240 nan 0.000 0.526 111 F N 1.325 121.139 119.950 -0.226 0.000 2.727 111 F HA 0.411 4.938 4.527 -0.000 0.000 0.302 111 F C 1.033 176.844 175.800 0.019 0.000 1.097 111 F CA -0.901 57.059 58.000 -0.066 0.000 1.330 111 F CB -0.084 38.864 39.000 -0.087 0.000 1.084 111 F HN 0.164 nan 8.300 nan 0.000 0.578 112 E N 1.064 121.373 120.200 0.183 0.000 2.398 112 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 112 E C 1.290 178.009 176.600 0.197 0.000 1.046 112 E CA -0.010 56.499 56.400 0.183 0.000 0.908 112 E CB 0.670 30.488 29.700 0.197 0.000 0.963 112 E HN 0.304 nan 8.360 nan 0.000 0.431 113 E N 2.827 123.117 120.200 0.150 0.000 2.097 113 E HA -0.329 4.021 4.350 -0.000 0.000 0.196 113 E C 1.657 178.336 176.600 0.131 0.000 1.000 113 E CA 1.733 58.210 56.400 0.129 0.000 0.804 113 E CB 0.162 29.920 29.700 0.096 0.000 0.740 113 E HN 0.618 nan 8.360 nan 0.000 0.454 114 E N -0.167 120.116 120.200 0.139 0.000 2.072 114 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 114 E C 1.846 178.512 176.600 0.110 0.000 0.982 114 E CA 0.756 57.218 56.400 0.104 0.000 0.803 114 E CB -0.379 29.377 29.700 0.094 0.000 0.755 114 E HN 0.471 nan 8.360 nan 0.000 0.453 115 W N 1.248 122.565 121.300 0.028 0.000 2.317 115 W HA -0.256 4.404 4.660 -0.000 0.000 0.318 115 W C 1.861 178.366 176.519 -0.023 0.000 1.227 115 W CA 1.625 58.974 57.345 0.008 0.000 1.269 115 W CB -0.531 28.937 29.460 0.012 0.000 1.155 115 W HN 0.024 nan 8.180 nan 0.000 0.484 116 V N 1.366 121.433 119.914 0.254 0.000 2.343 116 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 116 V C 2.684 178.820 176.094 0.071 0.000 1.051 116 V CA 2.263 64.653 62.300 0.151 0.000 1.036 116 V CB -1.603 30.303 31.823 0.138 0.000 0.654 116 V HN 0.255 nan 8.190 nan 0.000 0.451 117 A N -0.306 122.548 122.820 0.056 0.000 1.902 117 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 117 A C 2.304 179.858 177.584 -0.050 0.000 1.181 117 A CA 2.062 54.114 52.037 0.025 0.000 0.623 117 A CB -0.427 18.591 19.000 0.029 0.000 0.818 117 A HN 0.545 nan 8.150 nan 0.000 0.443 118 K N -0.888 119.438 120.400 -0.122 0.000 2.057 118 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 118 K C 2.400 178.864 176.600 -0.226 0.000 1.050 118 K CA 1.497 57.656 56.287 -0.213 0.000 0.935 118 K CB -0.153 32.139 32.500 -0.346 0.000 0.715 118 K HN 0.681 nan 8.250 nan 0.000 0.439 119 Q N 0.438 120.096 119.800 -0.236 0.000 2.124 119 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 119 Q C 1.624 177.586 176.000 -0.063 0.000 0.977 119 Q CA 1.748 57.460 55.803 -0.152 0.000 0.850 119 Q CB 0.082 28.783 28.738 -0.062 0.000 0.901 119 Q HN 0.218 nan 8.270 nan 0.000 0.429 120 T N 0.840 115.392 114.554 -0.003 0.000 2.708 120 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 120 T C 1.626 176.318 174.700 -0.012 0.000 1.037 120 T CA 1.505 63.669 62.100 0.106 0.000 1.146 120 T CB -0.190 68.794 68.868 0.194 0.000 0.865 120 T HN 0.306 nan 8.240 nan 0.000 0.435 121 K N 0.972 121.294 120.400 -0.130 0.000 2.044 121 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 121 K C 2.507 179.015 176.600 -0.154 0.000 1.049 121 K CA 1.513 57.664 56.287 -0.227 0.000 0.927 121 K CB -0.125 32.254 32.500 -0.202 0.000 0.713 121 K HN 0.138 nan 8.250 nan 0.000 0.443 122 R N 0.266 120.696 120.500 -0.116 0.000 2.105 122 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 122 R C 2.271 178.543 176.300 -0.047 0.000 1.135 122 R CA 1.902 57.949 56.100 -0.088 0.000 0.967 122 R CB -0.145 30.091 30.300 -0.106 0.000 0.861 122 R HN 0.263 nan 8.270 nan 0.000 0.442 123 M N 0.173 119.758 119.600 -0.026 0.000 2.117 123 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 123 M C 2.159 178.536 176.300 0.129 0.000 1.065 123 M CA 1.585 56.890 55.300 0.009 0.000 1.114 123 M CB -0.187 32.356 32.600 -0.095 0.000 1.361 123 M HN 0.202 nan 8.290 nan 0.000 0.408 124 L N -0.280 121.009 121.223 0.111 0.000 2.083 124 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 124 L C 1.942 178.870 176.870 0.096 0.000 1.083 124 L CA 0.919 55.778 54.840 0.033 0.000 0.752 124 L CB -0.802 40.988 42.059 -0.448 0.000 0.899 124 L HN 0.268 nan 8.230 nan 0.000 0.433 125 D N 0.321 120.727 120.400 0.010 0.000 2.144 125 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 125 D C 2.123 178.437 176.300 0.023 0.000 0.984 125 D CA 1.461 55.474 54.000 0.022 0.000 0.834 125 D CB -0.072 40.714 40.800 -0.024 0.000 0.955 125 D HN 0.465 nan 8.370 nan 0.000 0.465 126 M N -0.872 118.742 119.600 0.022 0.000 2.563 126 M HA 0.160 4.640 4.480 -0.000 0.000 0.231 126 M C -0.297 176.026 176.300 0.040 0.000 1.136 126 M CA 0.263 55.572 55.300 0.015 0.000 1.026 126 M CB 0.243 32.842 32.600 -0.003 0.000 1.597 126 M HN -0.313 nan 8.290 nan 0.000 0.495 127 K N 0.879 121.332 120.400 0.089 0.000 3.148 127 K HA -0.111 4.209 4.320 -0.000 0.000 0.267 127 K C -0.655 176.031 176.600 0.143 0.000 0.996 127 K CA 0.341 56.706 56.287 0.130 0.000 0.737 127 K CB -2.460 30.063 32.500 0.038 0.000 1.308 127 K HN 0.424 nan 8.250 nan 0.000 0.470 128 V N 0.891 120.902 119.914 0.161 0.000 2.584 128 V HA 0.023 4.143 4.120 -0.000 0.000 0.303 128 V C 1.402 177.638 176.094 0.235 0.000 1.035 128 V CA 1.081 63.459 62.300 0.129 0.000 1.172 128 V CB 0.497 32.313 31.823 -0.011 0.000 0.896 128 V HN 0.703 nan 8.190 nan 0.000 0.486 129 A N 6.507 129.420 122.820 0.155 0.000 2.203 129 A HA -0.114 4.206 4.320 -0.000 0.000 0.279 129 A C -0.790 176.915 177.584 0.201 0.000 1.396 129 A CA 0.675 52.814 52.037 0.170 0.000 0.747 129 A CB -0.867 18.252 19.000 0.198 0.000 1.151 129 A HN 0.824 nan 8.150 nan 0.000 0.345 130 P HA 0.077 nan 4.420 nan 0.000 0.245 130 P C 1.202 178.577 177.300 0.125 0.000 1.203 130 P CA 0.690 63.884 63.100 0.157 0.000 0.792 130 P CB 0.167 31.928 31.700 0.101 0.000 0.997 131 I N -0.414 120.217 120.570 0.102 0.000 2.339 131 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 131 I C 2.492 178.661 176.117 0.086 0.000 1.096 131 I CA 1.611 62.958 61.300 0.080 0.000 1.408 131 I CB -0.371 37.664 38.000 0.059 0.000 1.092 131 I HN -0.117 nan 8.210 nan 0.000 0.423 132 Q N -1.445 118.414 119.800 0.098 0.000 2.398 132 Q HA 0.211 4.551 4.340 -0.000 0.000 0.238 132 Q C 1.994 178.066 176.000 0.119 0.000 0.761 132 Q CA 0.593 56.452 55.803 0.094 0.000 0.960 132 Q CB 0.299 29.081 28.738 0.073 0.000 1.288 132 Q HN 0.417 nan 8.270 nan 0.000 0.503 133 G N -0.092 108.797 108.800 0.147 0.000 2.426 133 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.214 133 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.214 133 G C 0.756 175.815 174.900 0.265 0.000 1.156 133 G CA 0.719 45.925 45.100 0.176 0.000 0.802 133 G HN 0.230 nan 8.290 nan 0.000 0.534 134 F N -0.439 119.591 119.950 0.133 0.000 1.835 134 F HA 0.248 4.775 4.527 -0.000 0.000 0.231 134 F C 2.432 178.399 175.800 0.278 0.000 1.216 134 F CA 0.715 58.823 58.000 0.180 0.000 1.310 134 F CB -0.144 38.937 39.000 0.136 0.000 1.827 134 F HN -0.014 nan 8.300 nan 0.000 0.352 135 S N 1.018 116.934 115.700 0.360 0.000 2.423 135 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 135 S C 1.978 176.779 174.600 0.335 0.000 1.014 135 S CA 0.929 59.330 58.200 0.335 0.000 0.965 135 S CB -0.599 62.857 63.200 0.428 0.000 0.785 135 S HN 0.506 nan 8.310 nan 0.000 0.495 136 A N 1.530 124.504 122.820 0.258 0.000 2.125 136 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 136 A C 1.831 179.527 177.584 0.187 0.000 1.156 136 A CA 1.185 53.345 52.037 0.206 0.000 0.671 136 A CB -0.277 18.813 19.000 0.149 0.000 0.794 136 A HN 0.466 nan 8.150 nan 0.000 0.459 137 K N -1.705 118.815 120.400 0.201 0.000 2.374 137 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 137 K C 0.034 176.830 176.600 0.326 0.000 1.023 137 K CA -0.311 56.105 56.287 0.214 0.000 1.103 137 K CB 0.271 32.872 32.500 0.168 0.000 0.848 137 K HN 0.680 nan 8.250 nan 0.000 0.528 138 W N 2.097 123.387 121.300 -0.017 0.000 2.469 138 W HA 0.194 4.854 4.660 -0.000 0.000 0.320 138 W C -1.179 175.161 176.519 -0.297 0.000 1.086 138 W CA -0.515 56.623 57.345 -0.344 0.000 1.211 138 W CB 1.111 30.096 29.460 -0.791 0.000 1.298 138 W HN -0.097 nan 8.180 nan 0.000 0.525 139 D N 4.583 124.407 120.400 -0.960 0.000 2.380 139 D HA 0.053 4.693 4.640 -0.000 0.000 0.230 139 D C 0.264 176.124 176.300 -0.732 0.000 1.154 139 D CA -0.186 53.443 54.000 -0.618 0.000 0.859 139 D CB 0.494 40.998 40.800 -0.492 0.000 1.045 139 D HN 0.351 nan 8.370 nan 0.000 0.495 140 Y N 1.681 121.879 120.300 -0.170 0.000 2.561 140 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 140 Y C 1.856 177.733 175.900 -0.039 0.000 1.141 140 Y CA 0.388 58.509 58.100 0.036 0.000 1.303 140 Y CB 0.443 38.975 38.460 0.119 0.000 1.015 140 Y HN 0.384 nan 8.280 nan 0.000 0.547 141 D N -0.065 120.348 120.400 0.023 0.000 2.144 141 D HA -0.078 4.562 4.640 -0.000 0.000 0.207 141 D C 1.567 177.820 176.300 -0.078 0.000 0.970 141 D CA 1.068 55.061 54.000 -0.011 0.000 0.853 141 D CB -0.059 40.733 40.800 -0.012 0.000 1.007 141 D HN 0.255 nan 8.370 nan 0.000 0.469 142 K N 0.856 121.156 120.400 -0.166 0.000 2.459 142 K HA 0.004 4.324 4.320 -0.000 0.000 0.193 142 K C 0.280 176.716 176.600 -0.272 0.000 1.030 142 K CA -0.078 56.093 56.287 -0.194 0.000 1.026 142 K CB 0.101 32.475 32.500 -0.209 0.000 0.809 142 K HN 0.158 nan 8.250 nan 0.000 0.504 143 N N 1.892 120.377 118.700 -0.359 0.000 2.738 143 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 143 N C -1.135 173.941 175.510 -0.722 0.000 1.047 143 N CA 0.755 53.599 53.050 -0.343 0.000 0.707 143 N CB -0.574 37.881 38.487 -0.053 0.000 0.937 143 N HN 0.565 nan 8.380 nan 0.000 0.545 144 E N -1.067 118.264 120.200 -1.449 0.000 2.454 144 E HA 0.262 4.612 4.350 -0.000 0.000 0.279 144 E C -1.014 174.558 176.600 -1.714 0.000 1.029 144 E CA -1.032 54.480 56.400 -1.481 0.000 0.831 144 E CB 0.210 29.559 29.700 -0.584 0.000 1.405 144 E HN 0.195 nan 8.360 nan 0.000 0.463 145 W N 1.719 122.594 121.300 -0.709 0.000 2.223 145 W HA 0.172 4.832 4.660 -0.000 0.000 0.334 145 W C 0.558 176.888 176.519 -0.315 0.000 1.334 145 W CA -0.182 56.968 57.345 -0.325 0.000 1.246 145 W CB 0.488 29.903 29.460 -0.074 0.000 1.184 145 W HN 0.201 nan 8.180 nan 0.000 0.563 146 K N 3.488 123.897 120.400 0.015 0.000 2.489 146 K HA -0.013 4.307 4.320 -0.000 0.000 0.278 146 K C 0.260 176.872 176.600 0.020 0.000 1.000 146 K CA 0.004 56.275 56.287 -0.027 0.000 1.012 146 K CB 0.441 32.940 32.500 -0.001 0.000 0.903 146 K HN 0.307 nan 8.250 nan 0.000 0.485 147 K N 0.000 120.391 120.400 -0.014 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 147 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543