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 1uc3_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIVDSGSVAP LSAAEKTKIR SAWAPVYSNY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGMTS ADQLKKSADV RWHAERIINA VNDAVASMDD TEKMSMKLRD DATA SEQUENCE LSGKHAKSFQ VDPQYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 I N 0.863 121.438 120.570 0.008 0.000 2.353 2 I HA 0.498 4.668 4.170 0.001 0.000 0.293 2 I C 0.382 176.488 176.117 -0.018 0.000 0.992 2 I CA -0.866 60.427 61.300 -0.011 0.000 1.268 2 I CB 1.448 39.443 38.000 -0.008 0.000 1.387 2 I HN 0.168 nan 8.210 nan 0.000 0.478 3 V N 1.971 121.865 119.914 -0.032 0.000 2.975 3 V HA 0.632 4.752 4.120 0.001 0.000 0.318 3 V C -0.329 175.738 176.094 -0.044 0.000 1.077 3 V CA -0.491 61.789 62.300 -0.034 0.000 1.000 3 V CB 1.834 33.636 31.823 -0.035 0.000 1.066 3 V HN 0.864 nan 8.190 nan 0.000 0.452 4 D N -0.273 120.102 120.400 -0.043 0.000 2.636 4 D HA 0.283 4.923 4.640 0.001 0.000 0.270 4 D C 0.081 176.353 176.300 -0.048 0.000 1.430 4 D CA 0.497 54.468 54.000 -0.047 0.000 0.796 4 D CB 0.018 40.800 40.800 -0.030 0.000 1.117 4 D HN 0.990 nan 8.370 nan 0.000 0.480 5 S N -2.263 113.410 115.700 -0.044 0.000 2.596 5 S HA 0.743 5.213 4.470 0.001 0.000 0.270 5 S C 0.799 175.377 174.600 -0.036 0.000 1.155 5 S CA -0.212 57.965 58.200 -0.038 0.000 0.827 5 S CB 1.819 64.999 63.200 -0.033 0.000 1.130 5 S HN 0.832 nan 8.310 nan 0.000 0.467 6 G N 1.380 110.162 108.800 -0.031 0.000 2.557 6 G HA2 -0.038 3.922 3.960 0.001 0.000 0.292 6 G HA3 -0.038 3.922 3.960 0.001 0.000 0.292 6 G C 0.193 175.073 174.900 -0.034 0.000 1.162 6 G CA 0.745 45.828 45.100 -0.029 0.000 0.964 6 G HN 2.174 nan 8.290 nan 0.000 0.541 7 S N -1.462 114.217 115.700 -0.035 0.000 2.565 7 S HA 0.751 5.221 4.470 0.001 0.000 0.269 7 S C -0.691 173.885 174.600 -0.040 0.000 1.153 7 S CA 0.716 58.893 58.200 -0.039 0.000 0.835 7 S CB 1.534 64.714 63.200 -0.033 0.000 1.122 7 S HN 2.243 nan 8.310 nan 0.000 0.462 8 V N 0.607 120.493 119.914 -0.045 0.000 3.130 8 V HA 1.027 5.148 4.120 0.001 0.000 0.310 8 V C 0.235 176.303 176.094 -0.042 0.000 1.158 8 V CA -0.700 61.574 62.300 -0.044 0.000 1.029 8 V CB 0.967 32.757 31.823 -0.054 0.000 1.057 8 V HN 1.395 nan 8.190 nan 0.000 0.436 9 A N 2.295 125.093 122.820 -0.037 0.000 2.425 9 A HA 0.701 5.022 4.320 0.001 0.000 0.242 9 A C -2.203 175.358 177.584 -0.039 0.000 1.077 9 A CA -0.958 51.059 52.037 -0.033 0.000 0.781 9 A CB -0.829 18.155 19.000 -0.026 0.000 1.020 9 A HN 0.866 nan 8.150 nan 0.000 0.494 10 P HA 0.196 nan 4.420 nan 0.000 0.268 10 P C -0.700 176.577 177.300 -0.038 0.000 1.208 10 P CA -0.014 63.063 63.100 -0.039 0.000 0.777 10 P CB 0.294 31.975 31.700 -0.032 0.000 0.875 11 L N 1.441 122.638 121.223 -0.044 0.000 2.367 11 L HA 0.178 4.518 4.340 0.001 0.000 0.275 11 L C 1.109 177.964 176.870 -0.025 0.000 1.129 11 L CA -0.036 54.781 54.840 -0.038 0.000 0.839 11 L CB 0.378 42.407 42.059 -0.050 0.000 1.133 11 L HN 0.470 nan 8.230 nan 0.000 0.453 12 S N 2.212 117.902 115.700 -0.015 0.000 2.632 12 S HA 0.404 4.875 4.470 0.001 0.000 0.267 12 S C 1.158 175.755 174.600 -0.005 0.000 1.276 12 S CA -0.226 57.968 58.200 -0.009 0.000 0.998 12 S CB 1.614 64.811 63.200 -0.004 0.000 0.953 12 S HN 0.688 nan 8.310 nan 0.000 0.547 13 A N 1.562 124.381 122.820 -0.002 0.000 1.940 13 A HA 0.072 4.393 4.320 0.001 0.000 0.219 13 A C 2.344 179.933 177.584 0.009 0.000 1.176 13 A CA 1.976 54.014 52.037 0.002 0.000 0.631 13 A CB -1.653 17.349 19.000 0.002 0.000 0.814 13 A HN 1.347 nan 8.150 nan 0.000 0.446 14 A N -0.274 122.552 122.820 0.010 0.000 1.897 14 A HA -0.112 4.209 4.320 0.001 0.000 0.215 14 A C 1.898 179.497 177.584 0.024 0.000 1.181 14 A CA 1.439 53.486 52.037 0.017 0.000 0.620 14 A CB -0.456 18.553 19.000 0.015 0.000 0.821 14 A HN 0.635 nan 8.150 nan 0.000 0.443 15 E N 0.100 120.312 120.200 0.021 0.000 2.110 15 E HA -0.185 4.166 4.350 0.001 0.000 0.193 15 E C 1.984 178.606 176.600 0.037 0.000 0.988 15 E CA 1.280 57.698 56.400 0.030 0.000 0.804 15 E CB -0.161 29.549 29.700 0.016 0.000 0.745 15 E HN 0.582 nan 8.360 nan 0.000 0.458 16 K N 0.295 120.707 120.400 0.020 0.000 2.026 16 K HA -0.086 4.235 4.320 0.001 0.000 0.208 16 K C 2.327 178.951 176.600 0.039 0.000 1.048 16 K CA 1.550 57.849 56.287 0.019 0.000 0.929 16 K CB -0.197 32.304 32.500 0.002 0.000 0.713 16 K HN 0.022 nan 8.250 nan 0.000 0.439 17 T N 1.487 116.062 114.554 0.036 0.000 2.720 17 T HA -0.143 4.207 4.350 0.001 0.000 0.268 17 T C 1.808 176.542 174.700 0.058 0.000 1.037 17 T CA 1.173 63.299 62.100 0.043 0.000 1.144 17 T CB -0.023 68.865 68.868 0.033 0.000 0.864 17 T HN 0.075 nan 8.240 nan 0.000 0.444 18 K N 1.026 121.462 120.400 0.060 0.000 2.025 18 K HA 0.077 4.397 4.320 0.001 0.000 0.207 18 K C 2.234 178.896 176.600 0.102 0.000 1.049 18 K CA 1.098 57.427 56.287 0.070 0.000 0.933 18 K CB -0.651 31.889 32.500 0.066 0.000 0.714 18 K HN 0.375 nan 8.250 nan 0.000 0.438 19 I N 0.708 121.358 120.570 0.134 0.000 2.179 19 I HA -0.314 3.856 4.170 0.001 0.000 0.242 19 I C 2.525 178.770 176.117 0.213 0.000 1.088 19 I CA 1.290 62.719 61.300 0.214 0.000 1.357 19 I CB -0.194 37.928 38.000 0.203 0.000 1.051 19 I HN 0.144 nan 8.210 nan 0.000 0.409 20 R N 0.623 121.216 120.500 0.155 0.000 2.083 20 R HA -0.182 4.158 4.340 0.001 0.000 0.237 20 R C 2.566 178.979 176.300 0.187 0.000 1.137 20 R CA 2.069 58.276 56.100 0.179 0.000 0.951 20 R CB -0.630 29.738 30.300 0.113 0.000 0.851 20 R HN 0.504 nan 8.270 nan 0.000 0.434 21 S N 0.698 116.474 115.700 0.126 0.000 2.368 21 S HA -0.062 4.408 4.470 0.001 0.000 0.224 21 S C 2.278 176.931 174.600 0.090 0.000 1.029 21 S CA 0.897 59.154 58.200 0.094 0.000 0.988 21 S CB -0.218 63.019 63.200 0.062 0.000 0.838 21 S HN 0.376 nan 8.310 nan 0.000 0.462 22 A N 1.124 123.999 122.820 0.092 0.000 1.930 22 A HA -0.000 4.320 4.320 0.001 0.000 0.217 22 A C 1.947 179.584 177.584 0.088 0.000 1.175 22 A CA 1.061 53.124 52.037 0.043 0.000 0.627 22 A CB -1.252 17.733 19.000 -0.025 0.000 0.815 22 A HN 0.831 nan 8.150 nan 0.000 0.443 23 W N 0.662 121.941 121.300 -0.036 0.000 2.409 23 W HA -0.108 4.553 4.660 0.001 0.000 0.299 23 W C 2.297 178.861 176.519 0.075 0.000 1.203 23 W CA 1.371 58.725 57.345 0.014 0.000 1.298 23 W CB -0.183 29.325 29.460 0.079 0.000 1.127 23 W HN 0.437 nan 8.180 nan 0.000 0.528 24 A N 1.636 124.493 122.820 0.061 0.000 1.884 24 A HA -0.261 4.060 4.320 0.001 0.000 0.219 24 A C -0.308 177.213 177.584 -0.104 0.000 1.197 24 A CA 2.473 54.499 52.037 -0.018 0.000 0.637 24 A CB -2.227 16.810 19.000 0.062 0.000 0.827 24 A HN 0.252 nan 8.150 nan 0.000 0.450 25 P HA -0.090 nan 4.420 nan 0.000 0.216 25 P C 1.551 178.752 177.300 -0.165 0.000 1.150 25 P CA 1.324 64.365 63.100 -0.099 0.000 0.837 25 P CB -0.103 31.557 31.700 -0.067 0.000 0.786 26 V N -2.353 117.405 119.914 -0.261 0.000 2.453 26 V HA -0.166 3.954 4.120 0.001 0.000 0.247 26 V C 1.478 177.342 176.094 -0.383 0.000 1.048 26 V CA 1.084 63.188 62.300 -0.327 0.000 1.049 26 V CB -0.899 30.687 31.823 -0.395 0.000 0.672 26 V HN 0.078 nan 8.190 nan 0.000 0.457 27 Y N 0.176 120.047 120.300 -0.714 0.000 2.334 27 Y HA 0.370 4.921 4.550 0.001 0.000 0.325 27 Y C 1.524 177.328 175.900 -0.160 0.000 1.308 27 Y CA 0.415 58.248 58.100 -0.444 0.000 1.389 27 Y CB 1.151 39.258 38.460 -0.589 0.000 1.328 27 Y HN 0.265 nan 8.280 nan 0.000 0.532 28 S N 0.593 116.003 115.700 -0.483 0.000 2.596 28 S HA -0.290 4.181 4.470 0.001 0.000 0.260 28 S C 0.202 174.634 174.600 -0.281 0.000 1.282 28 S CA 1.358 59.393 58.200 -0.276 0.000 1.357 28 S CB -1.996 61.150 63.200 -0.090 0.000 1.674 28 S HN 1.045 nan 8.310 nan 0.000 0.641 29 N N -0.031 118.494 118.700 -0.291 0.000 2.217 29 N HA 0.072 4.813 4.740 0.001 0.000 0.239 29 N C 0.920 176.282 175.510 -0.245 0.000 1.330 29 N CA 0.290 53.188 53.050 -0.254 0.000 0.838 29 N CB 0.076 38.465 38.487 -0.165 0.000 1.287 29 N HN 0.693 nan 8.380 nan 0.000 0.498 30 Y N 0.910 121.037 120.300 -0.288 0.000 2.465 30 Y HA 0.066 4.616 4.550 0.001 0.000 0.289 30 Y C 1.468 177.320 175.900 -0.080 0.000 1.150 30 Y CA 0.987 58.970 58.100 -0.195 0.000 1.293 30 Y CB -0.336 37.961 38.460 -0.271 0.000 0.977 30 Y HN -0.019 nan 8.280 nan 0.000 0.556 31 E N 0.470 120.438 120.200 -0.387 0.000 2.107 31 E HA -0.081 4.270 4.350 0.001 0.000 0.191 31 E C 2.091 178.662 176.600 -0.049 0.000 0.982 31 E CA 1.967 58.268 56.400 -0.164 0.000 0.809 31 E CB -0.303 29.235 29.700 -0.270 0.000 0.756 31 E HN 0.543 nan 8.360 nan 0.000 0.459 32 T N -0.493 114.008 114.554 -0.088 0.000 2.894 32 T HA 0.005 4.356 4.350 0.001 0.000 0.258 32 T C 2.012 176.703 174.700 -0.014 0.000 1.043 32 T CA 0.828 62.898 62.100 -0.050 0.000 1.141 32 T CB -0.156 68.669 68.868 -0.071 0.000 0.873 32 T HN 0.005 nan 8.240 nan 0.000 0.449 33 S N 1.140 116.832 115.700 -0.013 0.000 2.351 33 S HA -0.094 4.377 4.470 0.001 0.000 0.220 33 S C 2.443 177.086 174.600 0.072 0.000 1.035 33 S CA 1.503 59.713 58.200 0.016 0.000 1.031 33 S CB -1.001 62.194 63.200 -0.007 0.000 0.928 33 S HN 0.625 nan 8.310 nan 0.000 0.433 34 G N 1.221 110.095 108.800 0.123 0.000 2.476 34 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 34 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 34 G C 1.499 176.465 174.900 0.110 0.000 1.164 34 G CA 1.215 46.408 45.100 0.155 0.000 0.768 34 G HN 0.412 nan 8.290 nan 0.000 0.560 35 V N 1.446 121.408 119.914 0.079 0.000 2.255 35 V HA -0.207 3.914 4.120 0.001 0.000 0.247 35 V C 2.649 178.757 176.094 0.024 0.000 1.051 35 V CA 2.328 64.648 62.300 0.034 0.000 1.018 35 V CB -0.485 31.340 31.823 0.003 0.000 0.641 35 V HN 0.323 nan 8.190 nan 0.000 0.445 36 D N -0.114 120.302 120.400 0.026 0.000 2.116 36 D HA -0.171 4.470 4.640 0.001 0.000 0.193 36 D C 2.082 178.419 176.300 0.062 0.000 0.998 36 D CA 1.647 55.664 54.000 0.028 0.000 0.836 36 D CB -0.228 40.584 40.800 0.020 0.000 0.951 36 D HN 0.419 nan 8.370 nan 0.000 0.449 37 I N 0.382 121.004 120.570 0.086 0.000 2.113 37 I HA -0.261 3.909 4.170 0.001 0.000 0.238 37 I C 2.484 178.697 176.117 0.160 0.000 1.070 37 I CA 0.620 61.994 61.300 0.124 0.000 1.332 37 I CB -0.231 37.852 38.000 0.139 0.000 1.044 37 I HN 0.004 nan 8.210 nan 0.000 0.402 38 L N 0.499 121.807 121.223 0.142 0.000 2.042 38 L HA -0.166 4.175 4.340 0.001 0.000 0.210 38 L C 2.371 179.349 176.870 0.179 0.000 1.076 38 L CA 1.723 56.670 54.840 0.178 0.000 0.749 38 L CB -0.474 41.648 42.059 0.106 0.000 0.893 38 L HN -0.015 nan 8.230 nan 0.000 0.432 39 V N 0.010 119.967 119.914 0.070 0.000 2.295 39 V HA -0.330 3.790 4.120 0.001 0.000 0.246 39 V C 2.653 178.805 176.094 0.097 0.000 1.049 39 V CA 2.186 64.501 62.300 0.025 0.000 1.024 39 V CB -0.714 31.087 31.823 -0.036 0.000 0.648 39 V HN 0.576 nan 8.190 nan 0.000 0.447 40 K N -0.489 119.975 120.400 0.107 0.000 2.097 40 K HA -0.234 4.086 4.320 0.001 0.000 0.206 40 K C 2.160 178.845 176.600 0.142 0.000 1.049 40 K CA 1.953 58.304 56.287 0.106 0.000 0.933 40 K CB -0.315 32.247 32.500 0.104 0.000 0.717 40 K HN 0.398 nan 8.250 nan 0.000 0.442 41 F N 0.906 120.894 119.950 0.063 0.000 2.060 41 F HA -0.152 4.375 4.527 0.001 0.000 0.295 41 F C 1.882 177.703 175.800 0.035 0.000 1.120 41 F CA 1.444 59.478 58.000 0.057 0.000 1.205 41 F CB -0.807 38.238 39.000 0.076 0.000 0.986 41 F HN 0.066 nan 8.300 nan 0.000 0.470 42 F N 1.557 121.334 119.950 -0.288 0.000 2.065 42 F HA -0.269 4.258 4.527 0.001 0.000 0.298 42 F C 2.814 178.408 175.800 -0.342 0.000 1.112 42 F CA 2.895 60.626 58.000 -0.450 0.000 1.212 42 F CB -0.938 37.899 39.000 -0.272 0.000 0.975 42 F HN 0.168 nan 8.300 nan 0.000 0.476 43 T N -2.637 111.959 114.554 0.070 0.000 2.962 43 T HA -0.109 4.241 4.350 0.001 0.000 0.270 43 T C 1.640 176.272 174.700 -0.113 0.000 1.088 43 T CA 1.107 63.211 62.100 0.007 0.000 1.127 43 T CB -0.808 68.100 68.868 0.067 0.000 0.883 43 T HN 0.361 nan 8.240 nan 0.000 0.493 44 S N -0.345 115.264 115.700 -0.151 0.000 2.557 44 S HA 0.259 4.730 4.470 0.001 0.000 0.223 44 S C 0.425 174.908 174.600 -0.195 0.000 0.969 44 S CA -0.622 57.502 58.200 -0.127 0.000 0.927 44 S CB 0.150 63.321 63.200 -0.049 0.000 0.806 44 S HN 0.377 nan 8.310 nan 0.000 0.489 45 T N 3.749 118.082 114.554 -0.369 0.000 3.226 45 T HA 0.365 4.716 4.350 0.001 0.000 0.378 45 T C -2.319 172.103 174.700 -0.463 0.000 1.380 45 T CA -1.121 60.738 62.100 -0.402 0.000 1.396 45 T CB 1.496 70.001 68.868 -0.605 0.000 1.044 45 T HN -0.064 nan 8.240 nan 0.000 0.586 46 P HA -0.194 nan 4.420 nan 0.000 0.213 46 P C 1.703 178.837 177.300 -0.276 0.000 1.176 46 P CA 1.236 64.163 63.100 -0.288 0.000 0.919 46 P CB 0.148 31.752 31.700 -0.160 0.000 0.791 47 A N -0.532 122.190 122.820 -0.165 0.000 2.084 47 A HA -0.176 4.145 4.320 0.001 0.000 0.221 47 A C 2.232 179.737 177.584 -0.131 0.000 1.161 47 A CA 2.112 54.103 52.037 -0.075 0.000 0.653 47 A CB -1.568 17.487 19.000 0.091 0.000 0.802 47 A HN 0.246 nan 8.150 nan 0.000 0.457 48 A N -0.995 121.580 122.820 -0.409 0.000 2.067 48 A HA -0.053 4.268 4.320 0.001 0.000 0.217 48 A C 1.973 179.543 177.584 -0.024 0.000 1.156 48 A CA 1.107 52.880 52.037 -0.439 0.000 0.683 48 A CB -0.364 18.128 19.000 -0.846 0.000 0.808 48 A HN 0.657 nan 8.150 nan 0.000 0.455 49 Q N 0.282 119.873 119.800 -0.348 0.000 2.181 49 Q HA -0.224 4.116 4.340 0.001 0.000 0.205 49 Q C 1.704 177.755 176.000 0.086 0.000 0.980 49 Q CA 1.591 57.165 55.803 -0.381 0.000 0.862 49 Q CB -0.294 27.975 28.738 -0.781 0.000 0.905 49 Q HN 0.948 nan 8.270 nan 0.000 0.429 50 E N -0.064 120.093 120.200 -0.072 0.000 2.409 50 E HA -0.149 4.202 4.350 0.001 0.000 0.198 50 E C 0.814 177.269 176.600 -0.242 0.000 1.024 50 E CA 0.550 56.853 56.400 -0.161 0.000 0.861 50 E CB -0.190 29.329 29.700 -0.300 0.000 0.788 50 E HN 0.351 nan 8.360 nan 0.000 0.521 51 F N 0.183 120.200 119.950 0.113 0.000 2.811 51 F HA 0.170 4.697 4.527 0.001 0.000 0.301 51 F C 0.175 175.822 175.800 -0.256 0.000 1.151 51 F CA 0.135 58.106 58.000 -0.048 0.000 1.412 51 F CB 0.184 39.114 39.000 -0.116 0.000 1.113 51 F HN -0.095 nan 8.300 nan 0.000 0.579 52 F N 0.201 120.193 119.950 0.070 0.000 2.449 52 F HA 0.374 4.901 4.527 0.001 0.000 0.344 52 F C -1.790 173.958 175.800 -0.087 0.000 1.180 52 F CA -3.030 54.888 58.000 -0.136 0.000 1.209 52 F CB 0.215 38.968 39.000 -0.411 0.000 1.440 52 F HN -0.183 nan 8.300 nan 0.000 0.526 53 P HA -0.213 nan 4.420 nan 0.000 0.217 53 P C 1.117 178.492 177.300 0.125 0.000 1.148 53 P CA 1.661 64.808 63.100 0.079 0.000 0.834 53 P CB 0.193 31.915 31.700 0.037 0.000 0.783 54 K N -2.077 118.393 120.400 0.116 0.000 2.504 54 K HA 0.016 4.337 4.320 0.001 0.000 0.195 54 K C 0.808 177.702 176.600 0.490 0.000 1.036 54 K CA 0.681 57.112 56.287 0.239 0.000 0.984 54 K CB -0.168 32.479 32.500 0.246 0.000 0.788 54 K HN 0.181 nan 8.250 nan 0.000 0.488 55 F N 1.284 121.325 119.950 0.152 0.000 2.678 55 F HA 0.166 4.693 4.527 0.001 0.000 0.305 55 F C 0.570 176.425 175.800 0.092 0.000 1.090 55 F CA -1.048 56.970 58.000 0.029 0.000 1.272 55 F CB -0.521 38.372 39.000 -0.179 0.000 1.060 55 F HN -0.172 nan 8.300 nan 0.000 0.576 56 K N 0.977 121.561 120.400 0.307 0.000 2.441 56 K HA 0.168 4.489 4.320 0.001 0.000 0.273 56 K C 1.332 178.027 176.600 0.159 0.000 1.090 56 K CA 1.340 57.756 56.287 0.215 0.000 1.158 56 K CB -0.263 32.322 32.500 0.142 0.000 0.847 56 K HN 0.476 nan 8.250 nan 0.000 0.483 57 G N 3.700 112.594 108.800 0.156 0.000 2.217 57 G HA2 -0.282 3.679 3.960 0.001 0.000 0.246 57 G HA3 -0.282 3.679 3.960 0.001 0.000 0.246 57 G C 0.119 175.075 174.900 0.093 0.000 0.990 57 G CA 0.190 45.352 45.100 0.103 0.000 0.627 57 G HN 0.586 nan 8.290 nan 0.000 0.522 58 M N 2.618 122.279 119.600 0.103 0.000 2.201 58 M HA 0.342 4.823 4.480 0.001 0.000 0.345 58 M C 1.738 178.095 176.300 0.094 0.000 1.352 58 M CA 0.756 56.071 55.300 0.025 0.000 1.218 58 M CB 0.903 33.437 32.600 -0.110 0.000 1.512 58 M HN 0.386 nan 8.290 nan 0.000 0.447 59 T N -1.914 112.690 114.554 0.084 0.000 3.039 59 T HA 0.087 4.438 4.350 0.001 0.000 0.250 59 T C 0.901 175.639 174.700 0.062 0.000 1.052 59 T CA 0.211 62.381 62.100 0.116 0.000 1.125 59 T CB 0.152 69.061 68.868 0.069 0.000 0.908 59 T HN 0.583 nan 8.240 nan 0.000 0.473 60 S N 0.760 116.466 115.700 0.010 0.000 2.562 60 S HA 0.735 5.206 4.470 0.001 0.000 0.275 60 S C 1.611 176.185 174.600 -0.043 0.000 1.281 60 S CA -0.348 57.845 58.200 -0.011 0.000 1.045 60 S CB 1.391 64.580 63.200 -0.018 0.000 0.962 60 S HN 0.470 nan 8.310 nan 0.000 0.503 61 A N 2.424 125.223 122.820 -0.035 0.000 1.908 61 A HA -0.133 4.187 4.320 0.001 0.000 0.218 61 A C 1.567 179.106 177.584 -0.075 0.000 1.181 61 A CA 2.041 54.045 52.037 -0.055 0.000 0.627 61 A CB -1.325 17.657 19.000 -0.030 0.000 0.818 61 A HN 0.919 nan 8.150 nan 0.000 0.445 62 D N -0.501 119.865 120.400 -0.056 0.000 2.144 62 D HA -0.161 4.479 4.640 0.001 0.000 0.199 62 D C 2.145 178.400 176.300 -0.075 0.000 0.984 62 D CA 1.524 55.490 54.000 -0.057 0.000 0.834 62 D CB -0.262 40.514 40.800 -0.040 0.000 0.955 62 D HN 0.632 nan 8.370 nan 0.000 0.465 63 Q N 0.044 119.796 119.800 -0.081 0.000 2.020 63 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 63 Q C 2.382 178.288 176.000 -0.156 0.000 0.982 63 Q CA 0.823 56.568 55.803 -0.097 0.000 0.838 63 Q CB -0.193 28.494 28.738 -0.086 0.000 0.899 63 Q HN 0.331 nan 8.270 nan 0.000 0.423 64 L N 0.759 121.853 121.223 -0.216 0.000 2.043 64 L HA -0.263 4.078 4.340 0.001 0.000 0.212 64 L C 2.293 178.998 176.870 -0.275 0.000 1.075 64 L CA 1.476 56.107 54.840 -0.349 0.000 0.752 64 L CB -0.479 41.333 42.059 -0.413 0.000 0.891 64 L HN 0.157 nan 8.230 nan 0.000 0.432 65 K N 0.136 120.432 120.400 -0.174 0.000 2.148 65 K HA -0.142 4.179 4.320 0.001 0.000 0.204 65 K C 1.949 178.490 176.600 -0.098 0.000 1.050 65 K CA 1.080 57.294 56.287 -0.121 0.000 0.942 65 K CB -0.060 32.390 32.500 -0.082 0.000 0.724 65 K HN 0.299 nan 8.250 nan 0.000 0.446 66 K N 0.731 121.073 120.400 -0.097 0.000 2.418 66 K HA 0.035 4.356 4.320 0.001 0.000 0.195 66 K C 0.652 177.210 176.600 -0.071 0.000 1.035 66 K CA -0.001 56.244 56.287 -0.070 0.000 1.003 66 K CB 0.444 32.909 32.500 -0.059 0.000 0.793 66 K HN -0.086 nan 8.250 nan 0.000 0.494 67 S N 0.605 116.239 115.700 -0.111 0.000 2.455 67 S HA 0.242 4.712 4.470 0.001 0.000 0.278 67 S C 1.103 175.673 174.600 -0.049 0.000 1.216 67 S CA -0.447 57.692 58.200 -0.101 0.000 1.055 67 S CB 1.148 64.230 63.200 -0.197 0.000 0.939 67 S HN 0.302 nan 8.310 nan 0.000 0.494 68 A N 4.670 127.493 122.820 0.005 0.000 2.024 68 A HA -0.092 4.229 4.320 0.001 0.000 0.220 68 A C 1.847 179.519 177.584 0.147 0.000 1.164 68 A CA 1.671 53.743 52.037 0.058 0.000 0.643 68 A CB -0.457 18.566 19.000 0.038 0.000 0.806 68 A HN 0.882 nan 8.150 nan 0.000 0.451 69 D N -0.353 120.134 120.400 0.145 0.000 2.123 69 D HA -0.081 4.560 4.640 0.001 0.000 0.200 69 D C 2.097 178.612 176.300 0.358 0.000 0.976 69 D CA 1.391 55.571 54.000 0.301 0.000 0.831 69 D CB -0.237 40.762 40.800 0.331 0.000 0.974 69 D HN 0.234 nan 8.370 nan 0.000 0.469 70 V N 1.377 121.260 119.914 -0.051 0.000 2.343 70 V HA -0.230 3.891 4.120 0.001 0.000 0.247 70 V C 2.547 178.672 176.094 0.052 0.000 1.051 70 V CA 1.499 63.594 62.300 -0.342 0.000 1.036 70 V CB -0.341 31.045 31.823 -0.728 0.000 0.654 70 V HN 0.116 nan 8.190 nan 0.000 0.451 71 R N -1.242 119.305 120.500 0.080 0.000 2.070 71 R HA -0.223 4.118 4.340 0.001 0.000 0.233 71 R C 2.283 178.775 176.300 0.320 0.000 1.137 71 R CA 2.223 58.419 56.100 0.160 0.000 0.945 71 R CB -0.469 29.910 30.300 0.132 0.000 0.845 71 R HN 0.721 nan 8.270 nan 0.000 0.430 72 W N 0.956 122.346 121.300 0.150 0.000 2.358 72 W HA -0.261 4.400 4.660 0.001 0.000 0.303 72 W C 1.971 178.639 176.519 0.248 0.000 1.208 72 W CA 1.618 59.066 57.345 0.172 0.000 1.274 72 W CB -0.285 29.256 29.460 0.135 0.000 1.138 72 W HN 0.316 nan 8.180 nan 0.000 0.515 73 H N -0.060 119.083 119.070 0.122 0.000 2.353 73 H HA -0.140 4.416 4.556 0.001 0.000 0.300 73 H C 2.357 177.716 175.328 0.051 0.000 1.090 73 H CA 1.727 57.788 56.048 0.022 0.000 1.327 73 H CB -0.091 29.863 29.762 0.321 0.000 1.383 73 H HN 0.128 nan 8.280 nan 0.000 0.508 74 A N 0.769 123.749 122.820 0.267 0.000 1.933 74 A HA -0.177 4.144 4.320 0.001 0.000 0.218 74 A C 2.134 179.820 177.584 0.170 0.000 1.175 74 A CA 1.734 53.878 52.037 0.179 0.000 0.628 74 A CB -0.362 18.720 19.000 0.137 0.000 0.814 74 A HN 0.612 nan 8.150 nan 0.000 0.444 75 E N -0.630 119.673 120.200 0.172 0.000 2.150 75 E HA -0.163 4.188 4.350 0.001 0.000 0.193 75 E C 2.277 178.875 176.600 -0.003 0.000 0.985 75 E CA 1.067 57.586 56.400 0.198 0.000 0.814 75 E CB -0.088 29.830 29.700 0.364 0.000 0.752 75 E HN 0.554 nan 8.360 nan 0.000 0.466 76 R N 0.311 120.703 120.500 -0.181 0.000 2.073 76 R HA -0.018 4.323 4.340 0.001 0.000 0.229 76 R C 2.311 178.592 176.300 -0.031 0.000 1.120 76 R CA 0.873 56.831 56.100 -0.236 0.000 0.967 76 R CB -0.192 29.828 30.300 -0.467 0.000 0.862 76 R HN 0.138 nan 8.270 nan 0.000 0.436 77 I N 0.300 120.915 120.570 0.075 0.000 2.127 77 I HA -0.302 3.868 4.170 0.001 0.000 0.241 77 I C 2.191 178.385 176.117 0.129 0.000 1.075 77 I CA 1.173 62.551 61.300 0.130 0.000 1.334 77 I CB -0.237 37.867 38.000 0.173 0.000 1.040 77 I HN 0.119 nan 8.210 nan 0.000 0.405 78 I N 1.066 121.740 120.570 0.173 0.000 2.335 78 I HA -0.302 3.869 4.170 0.001 0.000 0.251 78 I C 2.112 178.386 176.117 0.262 0.000 1.129 78 I CA 1.685 63.154 61.300 0.282 0.000 1.402 78 I CB -0.619 37.571 38.000 0.316 0.000 1.069 78 I HN 0.234 nan 8.210 nan 0.000 0.424 79 N N 0.146 118.906 118.700 0.099 0.000 2.409 79 N HA -0.014 4.726 4.740 0.001 0.000 0.179 79 N C 1.826 177.342 175.510 0.010 0.000 1.032 79 N CA 1.055 54.128 53.050 0.039 0.000 0.898 79 N CB 0.050 38.507 38.487 -0.050 0.000 0.971 79 N HN 0.445 nan 8.380 nan 0.000 0.441 80 A N 0.681 123.510 122.820 0.015 0.000 1.898 80 A HA -0.050 4.271 4.320 0.001 0.000 0.216 80 A C 2.413 179.957 177.584 -0.068 0.000 1.181 80 A CA 0.994 53.020 52.037 -0.020 0.000 0.620 80 A CB -0.546 18.454 19.000 0.001 0.000 0.819 80 A HN 0.081 nan 8.150 nan 0.000 0.442 81 V N 0.763 120.648 119.914 -0.048 0.000 2.427 81 V HA -0.225 3.896 4.120 0.001 0.000 0.248 81 V C 2.382 178.284 176.094 -0.320 0.000 1.051 81 V CA 2.168 64.350 62.300 -0.196 0.000 1.048 81 V CB -1.125 30.594 31.823 -0.173 0.000 0.666 81 V HN 0.726 nan 8.190 nan 0.000 0.456 82 N N 0.697 119.340 118.700 -0.095 0.000 2.120 82 N HA -0.191 4.550 4.740 0.001 0.000 0.188 82 N C 1.476 176.868 175.510 -0.197 0.000 1.024 82 N CA 1.725 54.696 53.050 -0.131 0.000 0.852 82 N CB -0.214 38.094 38.487 -0.298 0.000 1.003 82 N HN 0.436 nan 8.380 nan 0.000 0.424 83 D N -0.008 120.305 120.400 -0.144 0.000 2.123 83 D HA -0.117 4.523 4.640 0.001 0.000 0.196 83 D C 1.830 178.041 176.300 -0.148 0.000 0.992 83 D CA 1.334 55.264 54.000 -0.116 0.000 0.833 83 D CB -0.661 40.092 40.800 -0.078 0.000 0.954 83 D HN 0.427 nan 8.370 nan 0.000 0.455 84 A N 0.732 123.436 122.820 -0.192 0.000 1.865 84 A HA -0.168 4.152 4.320 0.001 0.000 0.217 84 A C 2.571 180.008 177.584 -0.243 0.000 1.191 84 A CA 1.512 53.418 52.037 -0.218 0.000 0.623 84 A CB -0.902 17.938 19.000 -0.267 0.000 0.826 84 A HN 0.153 nan 8.150 nan 0.000 0.444 85 V N -0.229 119.482 119.914 -0.338 0.000 2.392 85 V HA -0.252 3.869 4.120 0.001 0.000 0.249 85 V C 2.943 178.935 176.094 -0.170 0.000 1.059 85 V CA 1.969 64.075 62.300 -0.324 0.000 1.051 85 V CB -1.071 30.418 31.823 -0.558 0.000 0.658 85 V HN 0.627 nan 8.190 nan 0.000 0.455 86 A N -1.144 121.593 122.820 -0.137 0.000 2.119 86 A HA -0.056 4.265 4.320 0.001 0.000 0.217 86 A C 2.102 179.647 177.584 -0.065 0.000 1.153 86 A CA 1.468 53.461 52.037 -0.073 0.000 0.692 86 A CB -0.206 18.759 19.000 -0.059 0.000 0.799 86 A HN 0.491 nan 8.150 nan 0.000 0.458 87 S N -0.475 115.172 115.700 -0.088 0.000 2.574 87 S HA 0.230 4.701 4.470 0.001 0.000 0.242 87 S C 1.165 175.718 174.600 -0.078 0.000 0.982 87 S CA -0.308 57.848 58.200 -0.074 0.000 0.977 87 S CB -0.151 63.003 63.200 -0.077 0.000 0.814 87 S HN 0.553 nan 8.310 nan 0.000 0.464 88 M N 0.973 120.523 119.600 -0.084 0.000 2.446 88 M HA -0.058 4.422 4.480 0.001 0.000 0.263 88 M C 0.460 176.726 176.300 -0.057 0.000 1.066 88 M CA 1.079 56.331 55.300 -0.081 0.000 1.087 88 M CB -0.182 32.370 32.600 -0.080 0.000 1.406 88 M HN 0.068 nan 8.290 nan 0.000 0.459 89 D N -0.140 120.233 120.400 -0.045 0.000 2.363 89 D HA 0.055 4.696 4.640 0.001 0.000 0.214 89 D C -0.176 176.104 176.300 -0.033 0.000 1.093 89 D CA 0.532 54.512 54.000 -0.033 0.000 0.837 89 D CB 0.276 41.062 40.800 -0.023 0.000 0.948 89 D HN 0.154 nan 8.370 nan 0.000 0.507 90 D N -0.312 120.063 120.400 -0.041 0.000 2.714 90 D HA 0.050 4.691 4.640 0.001 0.000 0.264 90 D C 0.727 176.998 176.300 -0.048 0.000 1.231 90 D CA -0.123 53.853 54.000 -0.039 0.000 0.802 90 D CB 0.317 41.097 40.800 -0.033 0.000 1.319 90 D HN -0.273 nan 8.370 nan 0.000 0.528 91 T N 0.224 114.747 114.554 -0.051 0.000 2.897 91 T HA -0.173 4.178 4.350 0.001 0.000 0.271 91 T C 1.533 176.200 174.700 -0.055 0.000 1.084 91 T CA 1.264 63.328 62.100 -0.060 0.000 1.123 91 T CB 0.221 69.054 68.868 -0.058 0.000 0.865 91 T HN 0.504 nan 8.240 nan 0.000 0.496 92 E N 1.231 121.405 120.200 -0.044 0.000 2.047 92 E HA -0.181 4.170 4.350 0.001 0.000 0.191 92 E C 2.277 178.852 176.600 -0.041 0.000 0.987 92 E CA 1.097 57.473 56.400 -0.040 0.000 0.799 92 E CB -0.074 29.607 29.700 -0.032 0.000 0.752 92 E HN 0.438 nan 8.360 nan 0.000 0.449 93 K N 0.357 120.732 120.400 -0.041 0.000 2.057 93 K HA -0.158 4.162 4.320 0.001 0.000 0.206 93 K C 2.355 178.924 176.600 -0.051 0.000 1.050 93 K CA 1.398 57.661 56.287 -0.040 0.000 0.935 93 K CB -0.190 32.288 32.500 -0.036 0.000 0.715 93 K HN 0.195 nan 8.250 nan 0.000 0.439 94 M N 0.664 120.226 119.600 -0.063 0.000 2.106 94 M HA -0.216 4.265 4.480 0.001 0.000 0.259 94 M C 1.866 178.119 176.300 -0.080 0.000 1.068 94 M CA 1.904 57.156 55.300 -0.081 0.000 1.100 94 M CB -0.077 32.465 32.600 -0.096 0.000 1.351 94 M HN 0.135 nan 8.290 nan 0.000 0.404 95 S N 0.696 116.354 115.700 -0.071 0.000 2.356 95 S HA -0.168 4.302 4.470 0.001 0.000 0.223 95 S C 1.749 176.314 174.600 -0.058 0.000 1.032 95 S CA 1.832 59.992 58.200 -0.067 0.000 1.005 95 S CB -0.353 62.813 63.200 -0.058 0.000 0.867 95 S HN 0.540 nan 8.310 nan 0.000 0.449 96 M N 1.010 120.581 119.600 -0.048 0.000 2.108 96 M HA -0.155 4.325 4.480 0.001 0.000 0.261 96 M C 2.147 178.424 176.300 -0.039 0.000 1.066 96 M CA 1.472 56.748 55.300 -0.040 0.000 1.107 96 M CB -0.428 32.152 32.600 -0.032 0.000 1.356 96 M HN 0.180 nan 8.290 nan 0.000 0.406 97 K N 0.374 120.748 120.400 -0.043 0.000 2.031 97 K HA -0.028 4.293 4.320 0.001 0.000 0.205 97 K C 1.900 178.473 176.600 -0.044 0.000 1.049 97 K CA 1.076 57.340 56.287 -0.038 0.000 0.939 97 K CB -0.175 32.301 32.500 -0.041 0.000 0.717 97 K HN 0.295 nan 8.250 nan 0.000 0.438 98 L N 0.564 121.746 121.223 -0.069 0.000 2.093 98 L HA -0.134 4.207 4.340 0.001 0.000 0.208 98 L C 2.485 179.309 176.870 -0.078 0.000 1.085 98 L CA 1.072 55.857 54.840 -0.091 0.000 0.755 98 L CB -0.310 41.669 42.059 -0.133 0.000 0.904 98 L HN 0.137 nan 8.230 nan 0.000 0.435 99 R N 0.033 120.495 120.500 -0.064 0.000 2.091 99 R HA -0.221 4.119 4.340 0.001 0.000 0.238 99 R C 1.973 178.251 176.300 -0.036 0.000 1.136 99 R CA 1.965 58.035 56.100 -0.050 0.000 0.959 99 R CB -0.433 29.840 30.300 -0.045 0.000 0.856 99 R HN 0.332 nan 8.270 nan 0.000 0.437 100 D N 0.472 120.854 120.400 -0.031 0.000 2.104 100 D HA -0.180 4.461 4.640 0.001 0.000 0.194 100 D C 1.749 178.048 176.300 -0.002 0.000 0.994 100 D CA 0.879 54.865 54.000 -0.024 0.000 0.830 100 D CB 0.004 40.792 40.800 -0.019 0.000 0.959 100 D HN 0.022 nan 8.370 nan 0.000 0.452 101 L N 0.100 121.341 121.223 0.029 0.000 2.083 101 L HA -0.064 4.277 4.340 0.001 0.000 0.209 101 L C 2.366 179.377 176.870 0.235 0.000 1.083 101 L CA 1.676 56.597 54.840 0.136 0.000 0.752 101 L CB -1.073 41.050 42.059 0.108 0.000 0.899 101 L HN 0.084 nan 8.230 nan 0.000 0.433 102 S N -0.713 115.026 115.700 0.065 0.000 2.370 102 S HA -0.158 4.312 4.470 0.001 0.000 0.226 102 S C 2.121 176.771 174.600 0.083 0.000 1.033 102 S CA 1.369 59.621 58.200 0.086 0.000 1.011 102 S CB -0.835 62.376 63.200 0.020 0.000 0.852 102 S HN 0.614 nan 8.310 nan 0.000 0.457 103 G N 1.227 110.014 108.800 -0.021 0.000 2.440 103 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 103 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 103 G C 1.532 176.320 174.900 -0.187 0.000 1.154 103 G CA 0.925 45.954 45.100 -0.118 0.000 0.767 103 G HN 0.601 nan 8.290 nan 0.000 0.552 104 K N -0.478 119.800 120.400 -0.203 0.000 2.147 104 K HA -0.066 4.255 4.320 0.001 0.000 0.205 104 K C 2.239 178.356 176.600 -0.806 0.000 1.049 104 K CA 1.221 57.142 56.287 -0.609 0.000 0.936 104 K CB -0.223 31.875 32.500 -0.670 0.000 0.722 104 K HN 0.416 nan 8.250 nan 0.000 0.446 105 H N 0.230 119.224 119.070 -0.126 0.000 2.333 105 H HA 0.006 4.562 4.556 0.001 0.000 0.302 105 H C 2.026 177.409 175.328 0.092 0.000 1.075 105 H CA 1.565 57.771 56.048 0.264 0.000 1.348 105 H CB -0.089 30.055 29.762 0.638 0.000 1.393 105 H HN 0.243 nan 8.280 nan 0.000 0.509 106 A N 0.560 123.305 122.820 -0.125 0.000 1.968 106 A HA -0.098 4.222 4.320 0.001 0.000 0.217 106 A C 1.764 179.192 177.584 -0.259 0.000 1.169 106 A CA 1.376 53.086 52.037 -0.545 0.000 0.638 106 A CB -0.010 18.289 19.000 -1.168 0.000 0.812 106 A HN 0.335 nan 8.150 nan 0.000 0.446 107 K N -0.853 119.399 120.400 -0.247 0.000 2.218 107 K HA 0.131 4.452 4.320 0.001 0.000 0.222 107 K C 2.258 178.745 176.600 -0.189 0.000 1.030 107 K CA 0.812 56.980 56.287 -0.199 0.000 0.946 107 K CB -0.324 32.050 32.500 -0.210 0.000 1.000 107 K HN 0.256 nan 8.250 nan 0.000 0.461 108 S N 1.432 116.935 115.700 -0.327 0.000 2.359 108 S HA -0.134 4.336 4.470 0.001 0.000 0.223 108 S C 1.894 176.432 174.600 -0.103 0.000 1.039 108 S CA 1.693 59.712 58.200 -0.302 0.000 1.042 108 S CB -0.405 62.469 63.200 -0.542 0.000 0.915 108 S HN 0.159 nan 8.310 nan 0.000 0.439 109 F N 0.943 120.846 119.950 -0.079 0.000 2.512 109 F HA 0.213 4.741 4.527 0.001 0.000 0.296 109 F C 1.290 177.107 175.800 0.028 0.000 1.110 109 F CA -0.218 57.739 58.000 -0.073 0.000 1.446 109 F CB -1.368 37.519 39.000 -0.189 0.000 1.092 109 F HN 0.155 nan 8.300 nan 0.000 0.554 110 Q N 0.163 120.081 119.800 0.197 0.000 2.468 110 Q HA -0.163 4.178 4.340 0.001 0.000 0.289 110 Q C -0.206 175.989 176.000 0.326 0.000 1.299 110 Q CA 0.433 56.368 55.803 0.220 0.000 0.838 110 Q CB -1.815 27.036 28.738 0.189 0.000 1.195 110 Q HN 0.322 nan 8.270 nan 0.000 0.456 111 V N -0.886 119.208 119.914 0.300 0.000 2.509 111 V HA 0.344 4.464 4.120 0.001 0.000 0.284 111 V C 0.265 176.274 176.094 -0.142 0.000 1.047 111 V CA -0.598 61.729 62.300 0.045 0.000 0.952 111 V CB 1.862 33.711 31.823 0.043 0.000 0.988 111 V HN 0.243 nan 8.190 nan 0.000 0.469 112 D N 6.758 126.771 120.400 -0.645 0.000 2.434 112 D HA 0.183 4.824 4.640 0.001 0.000 0.252 112 D C -1.617 174.300 176.300 -0.639 0.000 1.185 112 D CA -1.452 52.262 54.000 -0.477 0.000 0.886 112 D CB 1.919 42.413 40.800 -0.509 0.000 1.148 112 D HN 0.514 nan 8.370 nan 0.000 0.483 113 P HA -0.137 nan 4.420 nan 0.000 0.221 113 P C 1.040 177.965 177.300 -0.626 0.000 1.145 113 P CA 0.850 63.437 63.100 -0.855 0.000 0.795 113 P CB 0.264 31.443 31.700 -0.867 0.000 0.775 114 Q N -1.947 117.499 119.800 -0.589 0.000 2.437 114 Q HA -0.106 4.235 4.340 0.001 0.000 0.210 114 Q C 1.248 176.913 176.000 -0.558 0.000 0.972 114 Q CA 1.165 56.642 55.803 -0.542 0.000 0.903 114 Q CB -0.552 27.827 28.738 -0.600 0.000 0.967 114 Q HN 0.475 nan 8.270 nan 0.000 0.486 115 Y N -1.505 118.589 120.300 -0.343 0.000 2.510 115 Y HA 0.023 4.573 4.550 0.001 0.000 0.273 115 Y C 1.600 177.396 175.900 -0.172 0.000 1.119 115 Y CA -0.422 57.572 58.100 -0.177 0.000 1.286 115 Y CB -0.190 38.218 38.460 -0.088 0.000 1.061 115 Y HN -0.029 nan 8.280 nan 0.000 0.542 116 F N 1.383 121.303 119.950 -0.050 0.000 2.091 116 F HA -0.287 4.241 4.527 0.001 0.000 0.299 116 F C 2.326 178.062 175.800 -0.107 0.000 1.103 116 F CA 1.794 59.720 58.000 -0.124 0.000 1.228 116 F CB -0.946 37.946 39.000 -0.180 0.000 0.984 116 F HN 0.091 nan 8.300 nan 0.000 0.477 117 K N 0.015 120.480 120.400 0.108 0.000 2.209 117 K HA -0.075 4.245 4.320 0.001 0.000 0.204 117 K C 1.778 178.416 176.600 0.064 0.000 1.048 117 K CA 1.658 57.974 56.287 0.049 0.000 0.940 117 K CB -0.883 31.628 32.500 0.019 0.000 0.729 117 K HN 0.208 nan 8.250 nan 0.000 0.451 118 V N 1.530 121.510 119.914 0.110 0.000 2.379 118 V HA -0.181 3.940 4.120 0.001 0.000 0.245 118 V C 2.219 178.395 176.094 0.136 0.000 1.044 118 V CA 1.243 63.663 62.300 0.201 0.000 1.036 118 V CB -0.420 31.651 31.823 0.414 0.000 0.664 118 V HN 0.297 nan 8.190 nan 0.000 0.453 119 L N 1.043 122.173 121.223 -0.155 0.000 2.109 119 L HA 0.084 4.424 4.340 0.001 0.000 0.207 119 L C 2.401 179.209 176.870 -0.102 0.000 1.086 119 L CA 2.138 56.701 54.840 -0.462 0.000 0.760 119 L CB -0.964 40.567 42.059 -0.880 0.000 0.910 119 L HN 0.184 nan 8.230 nan 0.000 0.437 120 A N -0.104 122.695 122.820 -0.035 0.000 1.902 120 A HA -0.117 4.204 4.320 0.001 0.000 0.217 120 A C 2.478 180.106 177.584 0.073 0.000 1.181 120 A CA 1.827 53.870 52.037 0.011 0.000 0.623 120 A CB -1.203 17.785 19.000 -0.020 0.000 0.818 120 A HN 0.573 nan 8.150 nan 0.000 0.443 121 A N -0.590 122.277 122.820 0.079 0.000 1.940 121 A HA -0.017 4.304 4.320 0.001 0.000 0.219 121 A C 2.204 179.869 177.584 0.135 0.000 1.176 121 A CA 1.825 53.927 52.037 0.108 0.000 0.631 121 A CB -0.872 18.189 19.000 0.102 0.000 0.814 121 A HN 0.414 nan 8.150 nan 0.000 0.446 122 V N 0.108 120.106 119.914 0.140 0.000 2.427 122 V HA -0.246 3.874 4.120 0.001 0.000 0.248 122 V C 2.360 178.548 176.094 0.157 0.000 1.051 122 V CA 1.950 64.342 62.300 0.153 0.000 1.048 122 V CB -0.652 31.283 31.823 0.188 0.000 0.666 122 V HN 0.585 nan 8.190 nan 0.000 0.456 123 I N 0.429 121.106 120.570 0.178 0.000 2.394 123 I HA -0.169 4.002 4.170 0.001 0.000 0.251 123 I C 2.590 178.901 176.117 0.324 0.000 1.136 123 I CA 1.291 62.744 61.300 0.255 0.000 1.425 123 I CB -0.504 37.666 38.000 0.284 0.000 1.079 123 I HN 0.273 nan 8.210 nan 0.000 0.425 124 A N 0.447 123.474 122.820 0.346 0.000 1.897 124 A HA -0.256 4.064 4.320 0.001 0.000 0.215 124 A C 1.996 179.673 177.584 0.156 0.000 1.181 124 A CA 2.040 54.320 52.037 0.404 0.000 0.620 124 A CB -0.625 18.603 19.000 0.380 0.000 0.821 124 A HN 0.433 nan 8.150 nan 0.000 0.443 125 D N -1.163 119.315 120.400 0.130 0.000 2.178 125 D HA -0.093 4.548 4.640 0.001 0.000 0.202 125 D C 1.789 178.117 176.300 0.047 0.000 0.974 125 D CA 1.839 55.887 54.000 0.080 0.000 0.841 125 D CB 0.002 40.852 40.800 0.083 0.000 0.953 125 D HN 0.342 nan 8.370 nan 0.000 0.478 126 T N -1.118 113.471 114.554 0.058 0.000 2.851 126 T HA -0.024 4.326 4.350 0.001 0.000 0.262 126 T C 1.955 176.642 174.700 -0.022 0.000 1.043 126 T CA 0.790 62.910 62.100 0.034 0.000 1.140 126 T CB -0.035 68.875 68.868 0.070 0.000 0.872 126 T HN -0.023 nan 8.240 nan 0.000 0.446 127 V N 0.745 120.609 119.914 -0.084 0.000 2.302 127 V HA 0.311 4.431 4.120 0.001 0.000 0.243 127 V C 1.173 177.110 176.094 -0.261 0.000 1.036 127 V CA 1.236 63.397 62.300 -0.233 0.000 1.020 127 V CB -0.309 31.163 31.823 -0.585 0.000 0.657 127 V HN 0.486 nan 8.190 nan 0.000 0.453 128 A N -0.247 122.406 122.820 -0.277 0.000 3.158 128 A HA 0.728 5.049 4.320 0.001 0.000 0.302 128 A C -0.063 177.502 177.584 -0.032 0.000 1.162 128 A CA 0.089 52.041 52.037 -0.140 0.000 0.824 128 A CB 0.130 19.035 19.000 -0.158 0.000 1.322 128 A HN 0.535 nan 8.150 nan 0.000 0.510 129 A N 0.597 123.413 122.820 -0.007 0.000 2.561 129 A HA 0.457 4.778 4.320 0.001 0.000 0.251 129 A C 1.703 179.309 177.584 0.038 0.000 1.062 129 A CA 1.273 53.328 52.037 0.029 0.000 0.761 129 A CB -0.545 18.469 19.000 0.024 0.000 0.986 129 A HN 2.610 nan 8.150 nan 0.000 0.510 130 G N 2.181 111.015 108.800 0.057 0.000 2.179 130 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 130 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 130 G C -0.006 174.931 174.900 0.060 0.000 0.977 130 G CA 0.584 45.716 45.100 0.053 0.000 0.641 130 G HN 1.127 nan 8.290 nan 0.000 0.533 131 D N 0.248 120.696 120.400 0.080 0.000 2.325 131 D HA 0.679 5.320 4.640 0.001 0.000 0.251 131 D C 1.554 177.920 176.300 0.109 0.000 1.196 131 D CA 0.763 54.817 54.000 0.091 0.000 0.866 131 D CB 0.743 41.608 40.800 0.108 0.000 1.101 131 D HN 0.379 nan 8.370 nan 0.000 0.476 132 A N 3.525 126.388 122.820 0.072 0.000 1.902 132 A HA -0.056 4.264 4.320 0.001 0.000 0.217 132 A C 2.122 179.738 177.584 0.053 0.000 1.181 132 A CA 1.689 53.758 52.037 0.053 0.000 0.623 132 A CB -1.064 17.955 19.000 0.032 0.000 0.818 132 A HN 0.691 nan 8.150 nan 0.000 0.443 133 G N -1.372 107.469 108.800 0.067 0.000 2.446 133 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 133 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 133 G C 1.447 176.385 174.900 0.064 0.000 1.168 133 G CA 1.204 46.338 45.100 0.057 0.000 0.771 133 G HN 0.450 nan 8.290 nan 0.000 0.551 134 F N 1.478 121.420 119.950 -0.014 0.000 2.234 134 F HA 0.068 4.596 4.527 0.001 0.000 0.299 134 F C 2.682 178.463 175.800 -0.032 0.000 1.087 134 F CA 1.482 59.467 58.000 -0.024 0.000 1.340 134 F CB 0.027 39.031 39.000 0.006 0.000 1.031 134 F HN 0.239 nan 8.300 nan 0.000 0.500 135 E N -0.091 120.127 120.200 0.030 0.000 2.106 135 E HA -0.249 4.101 4.350 0.001 0.000 0.192 135 E C 2.168 178.698 176.600 -0.116 0.000 0.984 135 E CA 1.074 57.452 56.400 -0.037 0.000 0.806 135 E CB -0.210 29.504 29.700 0.024 0.000 0.750 135 E HN 0.377 nan 8.360 nan 0.000 0.458 136 K N 1.356 121.697 120.400 -0.098 0.000 2.032 136 K HA -0.160 4.161 4.320 0.001 0.000 0.209 136 K C 2.251 178.745 176.600 -0.177 0.000 1.048 136 K CA 0.890 57.111 56.287 -0.109 0.000 0.927 136 K CB -0.139 32.315 32.500 -0.076 0.000 0.712 136 K HN 0.110 nan 8.250 nan 0.000 0.441 137 L N 0.576 121.642 121.223 -0.261 0.000 2.012 137 L HA -0.211 4.129 4.340 0.001 0.000 0.210 137 L C 2.407 179.051 176.870 -0.377 0.000 1.073 137 L CA 1.252 55.884 54.840 -0.347 0.000 0.748 137 L CB -0.188 41.570 42.059 -0.502 0.000 0.891 137 L HN 0.370 nan 8.230 nan 0.000 0.431 138 M N -1.077 118.253 119.600 -0.449 0.000 2.213 138 M HA -0.154 4.326 4.480 0.001 0.000 0.263 138 M C 2.378 178.550 176.300 -0.212 0.000 1.062 138 M CA 1.328 56.422 55.300 -0.343 0.000 1.105 138 M CB -1.258 31.165 32.600 -0.296 0.000 1.385 138 M HN 0.202 nan 8.290 nan 0.000 0.417 139 S N 0.439 116.034 115.700 -0.174 0.000 2.371 139 S HA -0.012 4.459 4.470 0.001 0.000 0.224 139 S C 1.974 176.493 174.600 -0.134 0.000 1.029 139 S CA 1.038 59.164 58.200 -0.123 0.000 0.978 139 S CB -0.167 62.977 63.200 -0.093 0.000 0.833 139 S HN 0.444 nan 8.310 nan 0.000 0.466 140 M N 0.847 120.356 119.600 -0.151 0.000 2.080 140 M HA -0.107 4.374 4.480 0.001 0.000 0.260 140 M C 1.978 178.179 176.300 -0.165 0.000 1.068 140 M CA 1.572 56.785 55.300 -0.145 0.000 1.109 140 M CB -0.644 31.865 32.600 -0.152 0.000 1.342 140 M HN 0.269 nan 8.290 nan 0.000 0.405 141 I N -0.639 119.809 120.570 -0.202 0.000 2.179 141 I HA -0.320 3.851 4.170 0.001 0.000 0.242 141 I C 2.466 178.438 176.117 -0.242 0.000 1.088 141 I CA 1.082 62.247 61.300 -0.225 0.000 1.357 141 I CB -0.437 37.411 38.000 -0.254 0.000 1.051 141 I HN 0.409 nan 8.210 nan 0.000 0.409 142 C N 0.727 119.902 119.300 -0.208 0.000 2.425 142 C HA -0.111 4.349 4.460 0.001 0.000 0.277 142 C C 2.737 177.623 174.990 -0.172 0.000 1.280 142 C CA 0.495 59.395 59.018 -0.197 0.000 1.744 142 C CB -0.801 26.881 27.740 -0.097 0.000 1.989 142 C HN 0.428 nan 8.230 nan 0.000 0.491 143 I N 0.477 120.967 120.570 -0.134 0.000 2.226 143 I HA -0.214 3.956 4.170 0.001 0.000 0.245 143 I C 2.355 178.405 176.117 -0.113 0.000 1.100 143 I CA 1.548 62.787 61.300 -0.102 0.000 1.374 143 I CB -0.344 37.605 38.000 -0.085 0.000 1.057 143 I HN 0.332 nan 8.210 nan 0.000 0.413 144 L N -0.055 121.081 121.223 -0.144 0.000 2.109 144 L HA -0.168 4.173 4.340 0.001 0.000 0.207 144 L C 2.386 179.146 176.870 -0.183 0.000 1.086 144 L CA 1.034 55.790 54.840 -0.140 0.000 0.760 144 L CB -0.341 41.633 42.059 -0.142 0.000 0.910 144 L HN 0.259 nan 8.230 nan 0.000 0.437 145 L N -0.565 120.462 121.223 -0.326 0.000 2.362 145 L HA -0.137 4.203 4.340 0.001 0.000 0.219 145 L C 2.303 178.981 176.870 -0.320 0.000 1.134 145 L CA 0.904 55.414 54.840 -0.550 0.000 0.807 145 L CB -0.274 41.037 42.059 -1.247 0.000 0.927 145 L HN 0.238 nan 8.230 nan 0.000 0.447 146 R N -1.078 119.347 120.500 -0.126 0.000 2.334 146 R HA 0.027 4.367 4.340 0.001 0.000 0.212 146 R C 2.372 178.782 176.300 0.183 0.000 0.897 146 R CA 0.710 56.861 56.100 0.087 0.000 1.056 146 R CB 0.194 30.485 30.300 -0.015 0.000 1.046 146 R HN 0.355 nan 8.270 nan 0.000 0.513 147 S N 0.777 116.519 115.700 0.071 0.000 2.400 147 S HA -0.148 4.323 4.470 0.001 0.000 0.232 147 S C 1.999 176.640 174.600 0.070 0.000 1.025 147 S CA 1.199 59.428 58.200 0.048 0.000 0.993 147 S CB -0.021 63.174 63.200 -0.008 0.000 0.808 147 S HN 0.317 nan 8.310 nan 0.000 0.478 148 A N -0.418 122.456 122.820 0.089 0.000 2.208 148 A HA 0.388 4.709 4.320 0.001 0.000 0.209 148 A C 0.472 178.027 177.584 -0.048 0.000 1.161 148 A CA -0.162 51.867 52.037 -0.014 0.000 0.782 148 A CB -0.378 18.564 19.000 -0.097 0.000 0.816 148 A HN 0.530 nan 8.150 nan 0.000 0.477 149 Y N 0.000 120.311 120.300 0.019 0.000 2.660 149 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 149 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 149 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758