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_B 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 0.000 174.619 174.600 0.032 0.000 1.055 4 S CA 0.000 58.213 58.200 0.021 0.000 1.107 4 S CB 0.000 63.213 63.200 0.022 0.000 0.593 5 V N 1.072 121.001 119.914 0.025 0.000 2.453 5 V HA 0.159 4.249 4.120 -0.051 0.000 0.247 5 V C 2.178 178.290 176.094 0.031 0.000 1.048 5 V CA 2.192 64.512 62.300 0.033 0.000 1.049 5 V CB -0.968 30.867 31.823 0.021 0.000 0.672 5 V HN 0.382 nan 8.190 nan 0.000 0.457 6 K N 0.542 120.957 120.400 0.026 0.000 2.044 6 K HA -0.236 4.053 4.320 -0.051 0.000 0.210 6 K C 2.254 178.869 176.600 0.026 0.000 1.049 6 K CA 2.360 58.664 56.287 0.028 0.000 0.927 6 K CB -0.235 32.280 32.500 0.024 0.000 0.713 6 K HN 0.708 nan 8.250 nan 0.000 0.443 7 E N -0.338 119.875 120.200 0.023 0.000 2.051 7 E HA -0.176 4.143 4.350 -0.051 0.000 0.192 7 E C 2.103 178.716 176.600 0.022 0.000 0.991 7 E CA 1.322 57.733 56.400 0.018 0.000 0.799 7 E CB -0.133 29.577 29.700 0.015 0.000 0.748 7 E HN 0.227 nan 8.360 nan 0.000 0.449 8 S N 0.347 116.075 115.700 0.047 0.000 2.370 8 S HA -0.141 4.299 4.470 -0.051 0.000 0.226 8 S C 2.132 176.756 174.600 0.040 0.000 1.033 8 S CA 1.090 59.344 58.200 0.091 0.000 1.011 8 S CB -0.134 63.176 63.200 0.183 0.000 0.852 8 S HN 0.075 nan 8.310 nan 0.000 0.457 9 V N 1.397 121.306 119.914 -0.009 0.000 2.427 9 V HA -0.071 4.019 4.120 -0.051 0.000 0.248 9 V C 2.596 178.672 176.094 -0.030 0.000 1.051 9 V CA 1.889 64.138 62.300 -0.085 0.000 1.048 9 V CB -0.928 30.862 31.823 -0.056 0.000 0.666 9 V HN 0.478 nan 8.190 nan 0.000 0.456 10 S N -0.486 115.222 115.700 0.013 0.000 2.440 10 S HA -0.159 4.280 4.470 -0.051 0.000 0.238 10 S C 1.890 176.506 174.600 0.028 0.000 1.010 10 S CA 1.272 59.490 58.200 0.030 0.000 0.972 10 S CB -0.256 62.957 63.200 0.022 0.000 0.774 10 S HN 0.545 nan 8.310 nan 0.000 0.501 11 R N -0.039 120.470 120.500 0.016 0.000 2.362 11 R HA 0.304 4.614 4.340 -0.051 0.000 0.227 11 R C -0.207 176.172 176.300 0.132 0.000 0.905 11 R CA -0.011 56.107 56.100 0.030 0.000 1.067 11 R CB 0.201 30.432 30.300 -0.115 0.000 1.078 11 R HN 0.358 nan 8.270 nan 0.000 0.516 12 I N 3.078 123.672 120.570 0.041 0.000 2.416 12 I HA 0.137 4.276 4.170 -0.051 0.000 0.288 12 I C -2.088 174.051 176.117 0.036 0.000 1.051 12 I CA -2.107 59.167 61.300 -0.042 0.000 1.375 12 I CB 0.860 38.582 38.000 -0.464 0.000 1.407 12 I HN -0.315 nan 8.210 nan 0.000 0.516 13 P HA 0.121 nan 4.420 nan 0.000 0.268 13 P C -0.429 176.994 177.300 0.205 0.000 1.204 13 P CA 0.015 63.193 63.100 0.130 0.000 0.768 13 P CB 0.468 32.237 31.700 0.113 0.000 0.842 14 L N 2.634 123.978 121.223 0.202 0.000 2.475 14 L HA 0.316 4.625 4.340 -0.051 0.000 0.253 14 L C 0.397 177.384 176.870 0.194 0.000 1.198 14 L CA -0.555 54.426 54.840 0.236 0.000 0.814 14 L CB 0.033 42.195 42.059 0.172 0.000 1.134 14 L HN 0.185 nan 8.230 nan 0.000 0.478 15 L N 0.537 121.881 121.223 0.203 0.000 2.319 15 L HA 0.393 4.703 4.340 -0.051 0.000 0.267 15 L C 0.549 177.520 176.870 0.168 0.000 1.011 15 L CA -0.167 54.764 54.840 0.151 0.000 0.818 15 L CB 1.615 43.752 42.059 0.130 0.000 1.316 15 L HN 0.454 nan 8.230 nan 0.000 0.432 16 K N -1.014 119.454 120.400 0.114 0.000 2.399 16 K HA 0.244 4.533 4.320 -0.051 0.000 0.196 16 K C -0.185 176.448 176.600 0.055 0.000 1.117 16 K CA 0.130 56.489 56.287 0.120 0.000 0.965 16 K CB 0.639 33.191 32.500 0.086 0.000 0.983 16 K HN 0.523 nan 8.250 nan 0.000 0.531 17 T N 2.236 116.809 114.554 0.031 0.000 2.767 17 T HA 0.185 4.505 4.350 -0.051 0.000 0.288 17 T C -0.587 174.117 174.700 0.006 0.000 0.963 17 T CA -0.429 61.685 62.100 0.023 0.000 1.019 17 T CB 1.302 70.192 68.868 0.037 0.000 0.923 17 T HN -0.127 nan 8.240 nan 0.000 0.468 18 K N 3.038 123.430 120.400 -0.014 0.000 2.219 18 K HA 0.610 4.900 4.320 -0.051 0.000 0.280 18 K C -0.788 175.839 176.600 0.044 0.000 1.104 18 K CA -0.277 55.991 56.287 -0.032 0.000 0.925 18 K CB -0.241 32.214 32.500 -0.074 0.000 1.261 18 K HN 0.703 nan 8.250 nan 0.000 0.445 19 A N 2.479 125.372 122.820 0.121 0.000 2.604 19 A HA 0.743 5.033 4.320 -0.051 0.000 0.295 19 A C -0.628 177.148 177.584 0.321 0.000 1.067 19 A CA -0.476 51.683 52.037 0.204 0.000 0.683 19 A CB 1.385 20.541 19.000 0.261 0.000 1.281 19 A HN 0.689 nan 8.150 nan 0.000 0.407 20 G N -0.250 108.661 108.800 0.186 0.000 2.735 20 G HA2 0.632 4.562 3.960 -0.051 0.000 0.301 20 G HA3 0.632 4.562 3.960 -0.051 0.000 0.301 20 G C -2.178 172.474 174.900 -0.414 0.000 1.279 20 G CA -1.669 43.420 45.100 -0.018 0.000 1.019 20 G HN 0.328 nan 8.290 nan 0.000 0.497 21 P HA -0.090 nan 4.420 nan 0.000 0.218 21 P C 1.633 178.631 177.300 -0.503 0.000 1.146 21 P CA 0.891 63.206 63.100 -1.308 0.000 0.813 21 P CB 0.235 31.413 31.700 -0.870 0.000 0.778 22 R N -0.791 119.553 120.500 -0.261 0.000 2.299 22 R HA -0.004 4.306 4.340 -0.051 0.000 0.197 22 R C 0.536 176.822 176.300 -0.025 0.000 0.971 22 R CA 0.577 56.613 56.100 -0.106 0.000 1.030 22 R CB -0.193 30.064 30.300 -0.072 0.000 0.932 22 R HN 0.201 nan 8.270 nan 0.000 0.477 23 D N 0.052 120.461 120.400 0.014 0.000 2.319 23 D HA 0.104 4.714 4.640 -0.051 0.000 0.230 23 D C 1.197 177.574 176.300 0.128 0.000 1.094 23 D CA 0.611 54.660 54.000 0.082 0.000 0.856 23 D CB 0.449 41.316 40.800 0.111 0.000 0.915 23 D HN 0.311 nan 8.370 nan 0.000 0.517 24 G N 2.649 111.537 108.800 0.146 0.000 2.565 24 G HA2 -0.403 3.527 3.960 -0.051 0.000 0.295 24 G HA3 -0.403 3.527 3.960 -0.051 0.000 0.295 24 G C 0.894 175.892 174.900 0.163 0.000 1.165 24 G CA 0.524 45.709 45.100 0.140 0.000 0.977 24 G HN 0.326 nan 8.290 nan 0.000 0.546 25 D N 0.678 121.142 120.400 0.105 0.000 2.182 25 D HA -0.127 4.483 4.640 -0.051 0.000 0.201 25 D C 1.921 178.272 176.300 0.085 0.000 0.986 25 D CA 1.727 55.775 54.000 0.080 0.000 0.847 25 D CB -0.246 40.586 40.800 0.053 0.000 0.942 25 D HN 0.452 nan 8.370 nan 0.000 0.467 26 K N 0.214 120.681 120.400 0.112 0.000 2.155 26 K HA -0.090 4.199 4.320 -0.051 0.000 0.203 26 K C 1.931 178.640 176.600 0.182 0.000 1.052 26 K CA 0.273 56.630 56.287 0.117 0.000 0.948 26 K CB -0.528 32.039 32.500 0.112 0.000 0.728 26 K HN 0.503 nan 8.250 nan 0.000 0.448 27 W N 2.242 123.562 121.300 0.034 0.000 2.381 27 W HA -0.192 4.438 4.660 -0.049 0.000 0.301 27 W C 1.228 177.760 176.519 0.022 0.000 1.205 27 W CA 1.393 58.765 57.345 0.045 0.000 1.285 27 W CB -0.039 29.452 29.460 0.053 0.000 1.133 27 W HN 0.018 nan 8.180 nan 0.000 0.521 28 T N 1.420 115.915 114.554 -0.098 0.000 2.708 28 T HA -0.197 4.122 4.350 -0.051 0.000 0.266 28 T C 2.071 176.630 174.700 -0.236 0.000 1.037 28 T CA 2.161 64.121 62.100 -0.235 0.000 1.146 28 T CB -0.802 68.026 68.868 -0.068 0.000 0.865 28 T HN 0.254 nan 8.240 nan 0.000 0.435 29 A N 1.905 124.656 122.820 -0.115 0.000 1.883 29 A HA -0.180 4.109 4.320 -0.051 0.000 0.217 29 A C 2.251 179.755 177.584 -0.133 0.000 1.186 29 A CA 2.216 54.200 52.037 -0.088 0.000 0.624 29 A CB -0.584 18.404 19.000 -0.020 0.000 0.822 29 A HN 0.359 nan 8.150 nan 0.000 0.444 30 R N -0.536 119.874 120.500 -0.150 0.000 2.070 30 R HA -0.087 4.222 4.340 -0.051 0.000 0.233 30 R C 1.864 177.948 176.300 -0.360 0.000 1.137 30 R CA 1.771 57.776 56.100 -0.157 0.000 0.945 30 R CB -1.107 29.194 30.300 0.002 0.000 0.845 30 R HN 0.356 nan 8.270 nan 0.000 0.430 31 L N 1.232 122.006 121.223 -0.749 0.000 2.043 31 L HA -0.170 4.139 4.340 -0.051 0.000 0.212 31 L C 2.234 178.684 176.870 -0.700 0.000 1.075 31 L CA 2.104 56.404 54.840 -0.900 0.000 0.752 31 L CB -0.653 40.723 42.059 -1.138 0.000 0.891 31 L HN 0.302 nan 8.230 nan 0.000 0.432 32 K N -0.658 119.477 120.400 -0.441 0.000 2.097 32 K HA -0.198 4.091 4.320 -0.051 0.000 0.206 32 K C 1.910 178.461 176.600 -0.081 0.000 1.049 32 K CA 1.710 57.865 56.287 -0.221 0.000 0.933 32 K CB -0.028 32.403 32.500 -0.114 0.000 0.717 32 K HN 0.462 nan 8.250 nan 0.000 0.442 33 E N -0.014 120.142 120.200 -0.073 0.000 2.106 33 E HA -0.196 4.123 4.350 -0.051 0.000 0.192 33 E C 1.866 178.501 176.600 0.058 0.000 0.984 33 E CA 1.001 57.410 56.400 0.014 0.000 0.806 33 E CB 0.050 29.765 29.700 0.024 0.000 0.750 33 E HN 0.247 nan 8.360 nan 0.000 0.458 34 E N 0.199 120.407 120.200 0.014 0.000 2.051 34 E HA -0.191 4.128 4.350 -0.051 0.000 0.192 34 E C 1.633 178.385 176.600 0.253 0.000 0.991 34 E CA 1.267 57.730 56.400 0.106 0.000 0.799 34 E CB -0.169 29.547 29.700 0.027 0.000 0.748 34 E HN 0.287 nan 8.360 nan 0.000 0.449 35 Y N -0.031 120.331 120.300 0.102 0.000 2.200 35 Y HA 0.008 4.531 4.550 -0.045 0.000 0.290 35 Y C 2.279 178.228 175.900 0.081 0.000 1.137 35 Y CA 0.802 58.971 58.100 0.115 0.000 1.163 35 Y CB -1.303 37.203 38.460 0.077 0.000 0.988 35 Y HN 0.139 nan 8.280 nan 0.000 0.518 36 A N -1.075 121.878 122.820 0.222 0.000 1.933 36 A HA -0.180 4.110 4.320 -0.051 0.000 0.218 36 A C 2.634 180.290 177.584 0.119 0.000 1.175 36 A CA 1.916 54.034 52.037 0.135 0.000 0.628 36 A CB -0.981 18.077 19.000 0.097 0.000 0.814 36 A HN 0.373 nan 8.150 nan 0.000 0.444 37 S N -0.715 115.068 115.700 0.137 0.000 2.371 37 S HA -0.032 4.408 4.470 -0.051 0.000 0.224 37 S C 1.955 176.642 174.600 0.145 0.000 1.029 37 S CA 1.136 59.410 58.200 0.123 0.000 0.978 37 S CB -0.427 62.850 63.200 0.130 0.000 0.833 37 S HN 0.495 nan 8.310 nan 0.000 0.466 38 L N 0.948 122.284 121.223 0.188 0.000 2.017 38 L HA -0.105 4.205 4.340 -0.051 0.000 0.208 38 L C 2.391 179.374 176.870 0.187 0.000 1.073 38 L CA 1.461 56.446 54.840 0.241 0.000 0.745 38 L CB -0.515 41.696 42.059 0.253 0.000 0.894 38 L HN 0.391 nan 8.230 nan 0.000 0.432 39 I N -0.587 120.054 120.570 0.119 0.000 2.151 39 I HA -0.351 3.789 4.170 -0.051 0.000 0.243 39 I C 2.455 178.551 176.117 -0.034 0.000 1.080 39 I CA 1.863 63.181 61.300 0.030 0.000 1.339 39 I CB -0.433 37.582 38.000 0.026 0.000 1.039 39 I HN 0.326 nan 8.210 nan 0.000 0.409 40 T N -0.349 114.187 114.554 -0.030 0.000 2.708 40 T HA -0.268 4.052 4.350 -0.051 0.000 0.266 40 T C 1.750 176.297 174.700 -0.256 0.000 1.037 40 T CA 1.515 63.503 62.100 -0.186 0.000 1.146 40 T CB -0.553 68.264 68.868 -0.083 0.000 0.865 40 T HN 0.433 nan 8.240 nan 0.000 0.435 41 Y N 1.455 121.688 120.300 -0.111 0.000 2.181 41 Y HA -0.181 4.337 4.550 -0.053 0.000 0.288 41 Y C 2.332 178.242 175.900 0.015 0.000 1.146 41 Y CA 0.573 58.685 58.100 0.021 0.000 1.164 41 Y CB -0.209 38.304 38.460 0.088 0.000 0.982 41 Y HN -0.052 nan 8.280 nan 0.000 0.515 42 V N 0.888 120.716 119.914 -0.143 0.000 2.295 42 V HA -0.298 3.792 4.120 -0.051 0.000 0.246 42 V C 2.027 177.964 176.094 -0.260 0.000 1.049 42 V CA 2.316 64.424 62.300 -0.320 0.000 1.024 42 V CB -0.593 31.065 31.823 -0.275 0.000 0.648 42 V HN 0.450 nan 8.190 nan 0.000 0.447 43 E N -0.907 119.167 120.200 -0.210 0.000 2.085 43 E HA -0.239 4.081 4.350 -0.051 0.000 0.194 43 E C 2.238 178.800 176.600 -0.063 0.000 0.994 43 E CA 1.474 57.771 56.400 -0.171 0.000 0.801 43 E CB -0.208 29.378 29.700 -0.190 0.000 0.743 43 E HN 0.670 nan 8.360 nan 0.000 0.453 44 H N 0.576 119.645 119.070 -0.001 0.000 2.353 44 H HA -0.041 4.487 4.556 -0.047 0.000 0.300 44 H C 1.946 177.286 175.328 0.019 0.000 1.090 44 H CA 1.059 57.130 56.048 0.038 0.000 1.327 44 H CB -0.307 29.523 29.762 0.113 0.000 1.383 44 H HN 0.133 nan 8.280 nan 0.000 0.508 45 N N 1.215 119.965 118.700 0.083 0.000 2.069 45 N HA -0.122 4.588 4.740 -0.051 0.000 0.191 45 N C 1.863 177.402 175.510 0.048 0.000 1.031 45 N CA 0.952 54.031 53.050 0.048 0.000 0.852 45 N CB -0.189 38.259 38.487 -0.065 0.000 1.018 45 N HN 0.385 nan 8.380 nan 0.000 0.423 46 K N 0.718 121.091 120.400 -0.045 0.000 2.057 46 K HA 0.009 4.298 4.320 -0.051 0.000 0.207 46 K C 2.004 178.607 176.600 0.006 0.000 1.049 46 K CA 1.294 57.549 56.287 -0.053 0.000 0.931 46 K CB -0.169 32.227 32.500 -0.174 0.000 0.714 46 K HN 0.148 nan 8.250 nan 0.000 0.440 47 A N 1.176 124.011 122.820 0.025 0.000 2.067 47 A HA -0.111 4.179 4.320 -0.051 0.000 0.219 47 A C 1.938 179.551 177.584 0.049 0.000 1.158 47 A CA 1.799 53.861 52.037 0.043 0.000 0.661 47 A CB -0.293 18.751 19.000 0.073 0.000 0.801 47 A HN 0.351 nan 8.150 nan 0.000 0.452 48 S N -1.486 114.252 115.700 0.063 0.000 2.572 48 S HA 0.219 4.659 4.470 -0.051 0.000 0.228 48 S C -0.175 174.462 174.600 0.061 0.000 0.963 48 S CA 0.476 58.711 58.200 0.059 0.000 0.939 48 S CB -0.219 63.023 63.200 0.070 0.000 0.804 48 S HN 0.382 nan 8.310 nan 0.000 0.480 49 D N 1.496 121.935 120.400 0.065 0.000 2.772 49 D HA -0.127 4.483 4.640 -0.051 0.000 0.233 49 D C 0.403 176.770 176.300 0.112 0.000 1.143 49 D CA 1.379 55.424 54.000 0.076 0.000 0.700 49 D CB -1.760 39.063 40.800 0.039 0.000 1.076 49 D HN 0.710 nan 8.370 nan 0.000 0.430 50 S N -1.251 114.540 115.700 0.152 0.000 2.843 50 S HA 0.074 4.514 4.470 -0.051 0.000 0.249 50 S C 0.102 174.878 174.600 0.294 0.000 1.047 50 S CA -0.654 57.664 58.200 0.196 0.000 1.042 50 S CB 0.386 63.678 63.200 0.153 0.000 0.936 50 S HN 0.319 nan 8.310 nan 0.000 0.531 51 H N 2.392 121.545 119.070 0.139 0.000 3.034 51 H HA 0.208 4.732 4.556 -0.054 0.000 0.324 51 H C 0.632 175.993 175.328 0.054 0.000 1.015 51 H CA 0.847 56.906 56.048 0.018 0.000 1.429 51 H CB 0.226 30.024 29.762 0.060 0.000 1.429 51 H HN 0.707 nan 8.280 nan 0.000 0.585 52 W N 5.791 126.549 121.300 -0.903 0.000 1.780 52 W HA 0.200 4.835 4.660 -0.040 0.000 0.256 52 W C -1.544 173.912 176.519 -1.771 0.000 0.844 52 W CA -0.626 55.848 57.345 -1.452 0.000 1.227 52 W CB -0.850 28.253 29.460 -0.594 0.000 1.006 52 W HN 0.373 nan 8.180 nan 0.000 0.493 53 F N 0.865 119.689 119.950 -1.877 0.000 2.645 53 F HA 0.741 5.233 4.527 -0.059 0.000 0.310 53 F C -1.707 173.826 175.800 -0.444 0.000 1.102 53 F CA -1.901 55.410 58.000 -1.148 0.000 0.952 53 F CB 1.239 39.645 39.000 -0.991 0.000 1.326 53 F HN -0.100 nan 8.300 nan 0.000 0.456 54 H N 1.861 121.022 119.070 0.152 0.000 2.840 54 H HA 0.789 5.316 4.556 -0.049 0.000 0.340 54 H C -2.071 173.422 175.328 0.275 0.000 1.004 54 H CA -0.564 55.630 56.048 0.242 0.000 1.288 54 H CB 1.519 31.463 29.762 0.303 0.000 1.607 54 H HN 0.864 nan 8.280 nan 0.000 0.522 55 L N 4.514 125.652 121.223 -0.141 0.000 2.388 55 L HA 0.482 4.791 4.340 -0.051 0.000 0.264 55 L C -0.653 176.076 176.870 -0.236 0.000 0.998 55 L CA -0.757 54.054 54.840 -0.049 0.000 0.817 55 L CB 2.212 44.400 42.059 0.216 0.000 1.338 55 L HN 0.745 nan 8.230 nan 0.000 0.414 56 E N 1.099 121.114 120.200 -0.307 0.000 2.410 56 E HA 0.767 5.087 4.350 -0.051 0.000 0.269 56 E C -1.477 174.543 176.600 -0.966 0.000 0.937 56 E CA -0.707 55.395 56.400 -0.496 0.000 0.793 56 E CB 2.449 31.957 29.700 -0.320 0.000 1.314 56 E HN 0.474 nan 8.360 nan 0.000 0.447 57 S N 0.328 115.419 115.700 -1.015 0.000 2.638 57 S HA 0.410 4.849 4.470 -0.051 0.000 0.274 57 S C -0.497 173.748 174.600 -0.592 0.000 1.157 57 S CA -0.961 56.520 58.200 -1.200 0.000 0.826 57 S CB 0.878 62.897 63.200 -1.968 0.000 1.139 57 S HN 0.691 nan 8.310 nan 0.000 0.474 58 N N 0.506 118.991 118.700 -0.359 0.000 2.326 58 N HA 0.295 5.004 4.740 -0.051 0.000 0.239 58 N C -1.992 173.442 175.510 -0.127 0.000 1.301 58 N CA -1.495 51.483 53.050 -0.120 0.000 0.909 58 N CB -0.999 37.475 38.487 -0.021 0.000 1.156 58 N HN 0.344 nan 8.380 nan 0.000 0.462 59 P HA -0.122 nan 4.420 nan 0.000 0.219 59 P C 0.475 177.799 177.300 0.041 0.000 1.146 59 P CA 1.538 64.635 63.100 -0.005 0.000 0.808 59 P CB 0.169 31.876 31.700 0.013 0.000 0.779 60 Q N -1.400 118.441 119.800 0.069 0.000 2.403 60 Q HA 0.285 4.595 4.340 -0.051 0.000 0.203 60 Q C 1.533 177.723 176.000 0.318 0.000 0.932 60 Q CA 0.797 56.716 55.803 0.193 0.000 0.945 60 Q CB -0.828 28.022 28.738 0.187 0.000 1.045 60 Q HN 0.226 nan 8.270 nan 0.000 0.511 61 G N 0.298 109.170 108.800 0.121 0.000 2.168 61 G HA2 -0.358 3.572 3.960 -0.051 0.000 0.257 61 G HA3 -0.358 3.572 3.960 -0.051 0.000 0.257 61 G C 0.939 176.104 174.900 0.442 0.000 0.997 61 G CA 1.028 46.219 45.100 0.153 0.000 0.708 61 G HN 0.509 nan 8.290 nan 0.000 0.520 62 T N -3.502 111.209 114.554 0.262 0.000 3.037 62 T HA 0.455 4.774 4.350 -0.051 0.000 0.252 62 T C 0.964 175.784 174.700 0.199 0.000 1.073 62 T CA 0.586 62.841 62.100 0.260 0.000 1.091 62 T CB 0.576 69.497 68.868 0.089 0.000 0.935 62 T HN 0.310 nan 8.240 nan 0.000 0.488 63 R N 0.305 120.823 120.500 0.031 0.000 2.439 63 R HA 0.587 4.896 4.340 -0.051 0.000 0.310 63 R C -1.971 174.192 176.300 -0.229 0.000 0.955 63 R CA -0.474 55.645 56.100 0.032 0.000 0.853 63 R CB 1.126 31.471 30.300 0.076 0.000 1.171 63 R HN 0.326 nan 8.270 nan 0.000 0.449 64 W N 4.046 125.078 121.300 -0.447 0.000 2.761 64 W HA 0.536 5.193 4.660 -0.005 0.000 0.340 64 W C -0.714 175.447 176.519 -0.596 0.000 1.072 64 W CA -0.354 56.502 57.345 -0.815 0.000 1.215 64 W CB 1.165 29.778 29.460 -1.412 0.000 1.420 64 W HN 0.474 nan 8.180 nan 0.000 0.519 65 Y N -0.086 120.151 120.300 -0.105 0.000 2.624 65 Y HA 0.917 5.436 4.550 -0.051 0.000 0.334 65 Y C 0.046 175.969 175.900 0.040 0.000 1.155 65 Y CA -1.348 56.730 58.100 -0.037 0.000 1.046 65 Y CB 1.190 39.630 38.460 -0.033 0.000 1.316 65 Y HN 0.851 nan 8.280 nan 0.000 0.457 66 G N 0.176 109.139 108.800 0.272 0.000 2.455 66 G HA2 0.474 4.403 3.960 -0.051 0.000 0.223 66 G HA3 0.474 4.403 3.960 -0.051 0.000 0.223 66 G C -1.211 173.858 174.900 0.283 0.000 1.226 66 G CA -0.249 45.009 45.100 0.264 0.000 0.948 66 G HN 1.348 nan 8.290 nan 0.000 0.478 67 T N -2.500 112.258 114.554 0.340 0.000 2.916 67 T HA 0.748 5.067 4.350 -0.051 0.000 0.292 67 T C 0.037 174.986 174.700 0.415 0.000 1.064 67 T CA 0.039 62.367 62.100 0.380 0.000 1.011 67 T CB 1.315 70.423 68.868 0.401 0.000 1.152 67 T HN 2.181 nan 8.240 nan 0.000 0.510 68 C N -0.081 119.484 119.300 0.443 0.000 3.080 68 C HA 1.044 5.474 4.460 -0.051 0.000 0.307 68 C C -1.399 173.922 174.990 0.552 0.000 1.311 68 C CA -1.232 58.003 59.018 0.362 0.000 1.533 68 C CB 0.044 28.004 27.740 0.367 0.000 1.970 68 C HN 1.304 nan 8.230 nan 0.000 0.467 69 W N -0.081 121.422 121.300 0.339 0.000 3.042 69 W HA 0.819 5.445 4.660 -0.057 0.000 0.342 69 W C -0.904 175.772 176.519 0.262 0.000 1.240 69 W CA -0.688 56.754 57.345 0.162 0.000 1.166 69 W CB 0.894 30.325 29.460 -0.048 0.000 1.469 69 W HN 0.878 nan 8.180 nan 0.000 0.579 70 T N 0.146 114.923 114.554 0.372 0.000 2.843 70 T HA 0.532 4.852 4.350 -0.051 0.000 0.302 70 T C -2.271 172.579 174.700 0.251 0.000 1.232 70 T CA -0.635 61.655 62.100 0.317 0.000 1.009 70 T CB 1.012 70.055 68.868 0.292 0.000 1.254 70 T HN 0.409 nan 8.240 nan 0.000 0.504 71 Y N 1.925 122.426 120.300 0.335 0.000 2.328 71 Y HA 0.626 5.145 4.550 -0.052 0.000 0.336 71 Y C -0.949 175.174 175.900 0.371 0.000 0.960 71 Y CA -0.680 57.611 58.100 0.318 0.000 1.134 71 Y CB 1.496 40.085 38.460 0.214 0.000 1.166 71 Y HN 0.586 nan 8.280 nan 0.000 0.464 72 Y N 3.710 124.259 120.300 0.415 0.000 2.361 72 Y HA 0.350 4.869 4.550 -0.051 0.000 0.337 72 Y C -0.027 176.042 175.900 0.281 0.000 0.965 72 Y CA -1.981 56.299 58.100 0.300 0.000 1.091 72 Y CB 1.064 39.656 38.460 0.220 0.000 1.182 72 Y HN 0.662 nan 8.280 nan 0.000 0.450 73 K N 5.705 125.925 120.400 -0.301 0.000 3.278 73 K HA -0.339 3.950 4.320 -0.051 0.000 0.270 73 K C -0.075 176.509 176.600 -0.027 0.000 0.955 73 K CA 1.087 57.219 56.287 -0.259 0.000 0.723 73 K CB -1.012 31.218 32.500 -0.449 0.000 1.382 73 K HN 0.966 nan 8.250 nan 0.000 0.461 74 N N -0.808 117.936 118.700 0.072 0.000 2.828 74 N HA -0.164 4.546 4.740 -0.051 0.000 0.248 74 N C -0.759 174.847 175.510 0.161 0.000 1.044 74 N CA 1.504 54.623 53.050 0.116 0.000 0.851 74 N CB -0.405 38.105 38.487 0.038 0.000 1.136 74 N HN 0.493 nan 8.380 nan 0.000 0.572 75 E N 0.854 121.151 120.200 0.162 0.000 2.187 75 E HA 0.258 4.577 4.350 -0.051 0.000 0.268 75 E C 0.226 176.701 176.600 -0.208 0.000 0.896 75 E CA -0.496 55.873 56.400 -0.051 0.000 0.766 75 E CB 2.186 31.793 29.700 -0.155 0.000 1.142 75 E HN 0.125 nan 8.360 nan 0.000 0.408 76 K N 2.897 123.022 120.400 -0.457 0.000 2.249 76 K HA 0.232 4.522 4.320 -0.051 0.000 0.280 76 K C -1.179 174.994 176.600 -0.711 0.000 1.033 76 K CA -0.236 55.623 56.287 -0.714 0.000 0.946 76 K CB 0.438 32.488 32.500 -0.751 0.000 1.005 76 K HN 0.412 nan 8.250 nan 0.000 0.469 77 Y N 2.048 122.198 120.300 -0.249 0.000 2.326 77 Y HA 0.221 4.740 4.550 -0.052 0.000 0.329 77 Y C -0.212 175.341 175.900 -0.578 0.000 0.973 77 Y CA -0.765 57.139 58.100 -0.326 0.000 1.162 77 Y CB 1.769 40.135 38.460 -0.157 0.000 1.147 77 Y HN 0.591 nan 8.280 nan 0.000 0.456 78 E N 3.668 123.572 120.200 -0.494 0.000 2.191 78 E HA 0.640 4.959 4.350 -0.051 0.000 0.274 78 E C -1.746 174.514 176.600 -0.566 0.000 0.948 78 E CA -0.627 55.558 56.400 -0.359 0.000 0.802 78 E CB 1.147 30.754 29.700 -0.155 0.000 1.137 78 E HN 0.515 nan 8.360 nan 0.000 0.397 79 F N 1.754 121.866 119.950 0.271 0.000 2.565 79 F HA 0.314 4.810 4.527 -0.052 0.000 0.313 79 F C 0.538 176.457 175.800 0.197 0.000 1.091 79 F CA -1.238 56.888 58.000 0.210 0.000 0.915 79 F CB 1.415 40.538 39.000 0.206 0.000 1.208 79 F HN 0.289 nan 8.300 nan 0.000 0.453 83 F N -1.718 118.302 119.950 0.117 0.000 2.628 83 F HA 0.664 5.164 4.527 -0.045 0.000 0.309 83 F C -1.699 174.179 175.800 0.131 0.000 1.108 83 F CA -0.940 57.094 58.000 0.058 0.000 0.971 83 F CB 1.549 40.520 39.000 -0.048 0.000 1.279 83 F HN 0.254 nan 8.300 nan 0.000 0.441 84 D N 3.157 123.700 120.400 0.237 0.000 2.193 84 D HA 0.383 4.992 4.640 -0.051 0.000 0.249 84 D C -0.082 176.339 176.300 0.202 0.000 1.034 84 D CA -0.156 53.954 54.000 0.182 0.000 0.902 84 D CB 2.316 43.177 40.800 0.102 0.000 1.182 84 D HN 0.374 nan 8.370 nan 0.000 0.436 85 I N 3.646 124.313 120.570 0.162 0.000 2.337 85 I HA 0.173 4.313 4.170 -0.051 0.000 0.291 85 I C -1.939 174.167 176.117 -0.018 0.000 1.046 85 I CA -2.151 59.151 61.300 0.005 0.000 1.324 85 I CB 0.250 38.219 38.000 -0.051 0.000 1.409 85 I HN 0.003 nan 8.210 nan 0.000 0.494 86 P HA 0.075 nan 4.420 nan 0.000 0.276 86 P C 0.969 178.277 177.300 0.013 0.000 1.244 86 P CA -0.294 62.823 63.100 0.030 0.000 0.801 86 P CB 1.639 33.378 31.700 0.065 0.000 1.006 87 V N 1.526 121.430 119.914 -0.017 0.000 2.720 87 V HA -0.160 3.930 4.120 -0.051 0.000 0.256 87 V C 1.659 177.753 176.094 -0.001 0.000 1.082 87 V CA 2.829 65.101 62.300 -0.047 0.000 1.101 87 V CB -1.370 30.427 31.823 -0.044 0.000 0.693 87 V HN 0.810 nan 8.190 nan 0.000 0.479 88 T N -3.185 111.399 114.554 0.049 0.000 3.163 88 T HA 0.141 4.461 4.350 -0.051 0.000 0.252 88 T C 0.415 175.197 174.700 0.137 0.000 1.056 88 T CA -0.301 61.839 62.100 0.068 0.000 0.947 88 T CB -0.567 68.332 68.868 0.053 0.000 1.016 88 T HN 0.492 nan 8.240 nan 0.000 0.554 89 Y N 3.635 123.958 120.300 0.039 0.000 2.480 89 Y HA 0.233 4.754 4.550 -0.048 0.000 0.338 89 Y C -1.357 174.618 175.900 0.124 0.000 1.220 89 Y CA -1.860 56.312 58.100 0.119 0.000 1.430 89 Y CB 1.194 39.722 38.460 0.114 0.000 1.311 89 Y HN -0.043 nan 8.280 nan 0.000 0.575 90 P HA -0.120 nan 4.420 nan 0.000 0.241 90 P C 0.821 178.117 177.300 -0.007 0.000 1.191 90 P CA 0.858 63.556 63.100 -0.671 0.000 0.771 90 P CB 0.139 31.467 31.700 -0.620 0.000 0.929 91 Q N 0.976 120.799 119.800 0.040 0.000 2.045 91 Q HA -0.119 4.190 4.340 -0.051 0.000 0.206 91 Q C 0.616 176.810 176.000 0.322 0.000 0.991 91 Q CA 1.280 57.171 55.803 0.146 0.000 0.851 91 Q CB -0.393 28.381 28.738 0.061 0.000 0.911 91 Q HN 0.136 nan 8.270 nan 0.000 0.418 92 A N 2.682 125.640 122.820 0.230 0.000 2.302 92 A HA 0.401 4.691 4.320 -0.051 0.000 0.295 92 A C -2.343 175.354 177.584 0.187 0.000 1.235 92 A CA -1.578 50.570 52.037 0.186 0.000 0.876 92 A CB 0.389 19.465 19.000 0.127 0.000 1.133 92 A HN 0.299 nan 8.150 nan 0.000 0.533 93 P HA 0.299 nan 4.420 nan 0.000 0.274 93 P C -2.687 174.551 177.300 -0.103 0.000 1.237 93 P CA -1.347 61.528 63.100 -0.376 0.000 0.793 93 P CB 0.123 31.251 31.700 -0.954 0.000 0.977 94 P HA 0.207 nan 4.420 nan 0.000 0.274 94 P C -0.520 176.686 177.300 -0.156 0.000 1.237 94 P CA 0.005 63.036 63.100 -0.114 0.000 0.793 94 P CB 0.861 32.447 31.700 -0.191 0.000 0.977 95 E N 1.123 121.287 120.200 -0.060 0.000 2.133 95 E HA 0.385 4.704 4.350 -0.051 0.000 0.274 95 E C -0.315 176.260 176.600 -0.042 0.000 0.930 95 E CA -0.648 55.716 56.400 -0.059 0.000 0.770 95 E CB 1.111 30.808 29.700 -0.005 0.000 1.104 95 E HN 0.388 nan 8.360 nan 0.000 0.403 96 I N 2.723 123.211 120.570 -0.136 0.000 2.325 96 I HA 0.255 4.394 4.170 -0.051 0.000 0.291 96 I C 0.172 176.233 176.117 -0.094 0.000 1.019 96 I CA -0.436 60.808 61.300 -0.093 0.000 1.302 96 I CB 1.127 38.985 38.000 -0.237 0.000 1.401 96 I HN 0.468 nan 8.210 nan 0.000 0.485 97 A N 8.095 130.916 122.820 0.001 0.000 2.301 97 A HA 0.728 5.018 4.320 -0.051 0.000 0.312 97 A C -0.388 177.171 177.584 -0.041 0.000 1.182 97 A CA -0.443 51.575 52.037 -0.032 0.000 0.826 97 A CB 0.531 19.544 19.000 0.022 0.000 1.134 97 A HN 0.756 nan 8.150 nan 0.000 0.501 98 L N 4.255 125.410 121.223 -0.112 0.000 2.445 98 L HA 0.266 4.576 4.340 -0.051 0.000 0.252 98 L C -1.984 174.862 176.870 -0.041 0.000 1.105 98 L CA -1.487 53.306 54.840 -0.078 0.000 0.943 98 L CB 1.787 43.714 42.059 -0.220 0.000 1.277 98 L HN 0.515 nan 8.230 nan 0.000 0.465 99 P HA -0.121 nan 4.420 nan 0.000 0.218 99 P C 0.939 178.257 177.300 0.030 0.000 1.149 99 P CA 1.122 64.235 63.100 0.021 0.000 0.817 99 P CB 0.414 32.136 31.700 0.038 0.000 0.785 100 E N -0.809 119.430 120.200 0.066 0.000 2.418 100 E HA -0.020 4.300 4.350 -0.051 0.000 0.197 100 E C 1.454 178.089 176.600 0.058 0.000 1.026 100 E CA 0.501 56.954 56.400 0.088 0.000 0.862 100 E CB -0.426 29.376 29.700 0.171 0.000 0.799 100 E HN 0.294 nan 8.360 nan 0.000 0.518 101 L N 0.646 121.871 121.223 0.003 0.000 2.585 101 L HA 0.119 4.429 4.340 -0.051 0.000 0.226 101 L C 0.971 177.832 176.870 -0.016 0.000 1.113 101 L CA -0.151 54.675 54.840 -0.023 0.000 0.876 101 L CB 0.074 42.086 42.059 -0.079 0.000 1.072 101 L HN 0.087 nan 8.230 nan 0.000 0.468 102 E N 0.688 120.878 120.200 -0.017 0.000 2.415 102 E HA 0.152 4.472 4.350 -0.051 0.000 0.263 102 E C 1.129 177.707 176.600 -0.038 0.000 0.995 102 E CA 0.890 57.279 56.400 -0.018 0.000 0.915 102 E CB 0.441 30.135 29.700 -0.010 0.000 0.951 102 E HN 0.300 nan 8.360 nan 0.000 0.449 103 G N 4.441 113.211 108.800 -0.049 0.000 2.258 103 G HA2 -0.277 3.653 3.960 -0.051 0.000 0.233 103 G HA3 -0.277 3.653 3.960 -0.051 0.000 0.233 103 G C 0.881 175.681 174.900 -0.166 0.000 1.006 103 G CA 0.467 45.514 45.100 -0.089 0.000 0.620 103 G HN 0.544 nan 8.290 nan 0.000 0.511 104 K N 0.147 120.450 120.400 -0.162 0.000 2.353 104 K HA 0.435 4.725 4.320 -0.051 0.000 0.195 104 K C 0.706 177.262 176.600 -0.074 0.000 1.031 104 K CA 1.016 57.146 56.287 -0.261 0.000 1.079 104 K CB 1.053 33.435 32.500 -0.195 0.000 0.857 104 K HN 0.454 nan 8.250 nan 0.000 0.535 105 T N -1.290 113.249 114.554 -0.025 0.000 2.900 105 T HA 0.294 4.613 4.350 -0.051 0.000 0.303 105 T C 0.389 175.091 174.700 0.004 0.000 1.142 105 T CA -0.623 61.481 62.100 0.006 0.000 1.007 105 T CB 1.418 70.304 68.868 0.029 0.000 1.156 105 T HN -0.158 nan 8.240 nan 0.000 0.490 106 V N 0.533 120.441 119.914 -0.010 0.000 3.506 106 V HA 0.475 4.564 4.120 -0.051 0.000 0.263 106 V C 0.839 176.915 176.094 -0.030 0.000 1.203 106 V CA 0.262 62.550 62.300 -0.020 0.000 1.133 106 V CB -0.584 31.227 31.823 -0.021 0.000 0.802 106 V HN 0.505 nan 8.190 nan 0.000 0.459 110 R N 1.180 121.781 120.500 0.168 0.000 2.504 110 R HA 0.349 4.659 4.340 -0.051 0.000 0.291 110 R C 0.984 177.328 176.300 0.073 0.000 0.974 110 R CA 2.096 58.247 56.100 0.085 0.000 1.077 110 R CB -0.316 30.021 30.300 0.062 0.000 0.926 110 R HN 1.067 nan 8.270 nan 0.000 0.407 111 G N 1.822 110.649 108.800 0.045 0.000 2.541 111 G HA2 -0.160 3.770 3.960 -0.051 0.000 0.201 111 G HA3 -0.160 3.770 3.960 -0.051 0.000 0.201 111 G C 0.615 175.531 174.900 0.026 0.000 1.026 111 G CA -0.117 45.003 45.100 0.033 0.000 0.687 111 G HN 1.395 nan 8.290 nan 0.000 0.492 112 G N -0.468 108.350 108.800 0.030 0.000 2.425 112 G HA2 -0.020 3.910 3.960 -0.051 0.000 0.177 112 G HA3 -0.020 3.910 3.960 -0.051 0.000 0.177 112 G C 0.096 174.977 174.900 -0.032 0.000 0.999 112 G CA 0.527 45.626 45.100 -0.002 0.000 0.723 112 G HN 0.849 nan 8.290 nan 0.000 0.491 113 K N 1.958 122.372 120.400 0.023 0.000 2.258 113 K HA 0.523 4.813 4.320 -0.051 0.000 0.284 113 K C 1.049 177.618 176.600 -0.053 0.000 1.051 113 K CA -0.612 55.682 56.287 0.012 0.000 0.923 113 K CB 1.903 34.474 32.500 0.117 0.000 1.046 113 K HN 0.698 nan 8.250 nan 0.000 0.474 114 I N -0.991 119.409 120.570 -0.284 0.000 2.813 114 I HA 0.046 4.185 4.170 -0.051 0.000 0.287 114 I C 0.246 176.224 176.117 -0.232 0.000 1.196 114 I CA -0.571 60.412 61.300 -0.530 0.000 1.421 114 I CB 0.394 37.638 38.000 -1.260 0.000 1.365 114 I HN 0.352 nan 8.210 nan 0.000 0.591 118 T N -0.119 114.619 114.554 0.307 0.000 2.849 118 T HA -0.178 4.142 4.350 -0.051 0.000 0.270 118 T C 1.361 176.207 174.700 0.244 0.000 1.066 118 T CA 1.820 64.091 62.100 0.287 0.000 1.130 118 T CB -0.723 68.219 68.868 0.124 0.000 0.864 118 T HN 0.719 nan 8.240 nan 0.000 0.481 119 H N -0.867 118.325 119.070 0.203 0.000 2.491 119 H HA -0.004 4.522 4.556 -0.051 0.000 0.290 119 H C 1.941 177.365 175.328 0.160 0.000 1.050 119 H CA 1.284 57.428 56.048 0.160 0.000 1.309 119 H CB -0.295 29.540 29.762 0.121 0.000 1.392 119 H HN 0.528 nan 8.280 nan 0.000 0.554 120 F N 1.186 121.198 119.950 0.103 0.000 2.134 120 F HA -0.217 4.278 4.527 -0.052 0.000 0.299 120 F C 1.814 177.561 175.800 -0.088 0.000 1.097 120 F CA 1.187 59.140 58.000 -0.079 0.000 1.264 120 F CB -0.510 38.273 39.000 -0.362 0.000 1.001 120 F HN -0.106 nan 8.300 nan 0.000 0.479 121 F N 0.585 120.646 119.950 0.185 0.000 2.113 121 F HA -0.029 4.467 4.527 -0.051 0.000 0.297 121 F C -0.349 175.466 175.800 0.024 0.000 1.103 121 F CA 1.124 59.173 58.000 0.082 0.000 1.248 121 F CB -2.468 36.630 39.000 0.162 0.000 0.999 121 F HN 0.013 nan 8.300 nan 0.000 0.475 122 P HA -0.181 nan 4.420 nan 0.000 0.214 122 P C 1.993 179.294 177.300 0.002 0.000 1.163 122 P CA 1.092 64.239 63.100 0.079 0.000 0.883 122 P CB -0.090 31.649 31.700 0.065 0.000 0.788 123 L N -0.712 120.504 121.223 -0.012 0.000 2.013 123 L HA -0.169 4.141 4.340 -0.051 0.000 0.212 123 L C 2.264 179.029 176.870 -0.174 0.000 1.073 123 L CA 1.876 56.679 54.840 -0.062 0.000 0.753 123 L CB -1.596 40.474 42.059 0.018 0.000 0.890 123 L HN 0.107 nan 8.230 nan 0.000 0.432 124 W N 0.424 121.462 121.300 -0.437 0.000 2.333 124 W HA -0.294 4.334 4.660 -0.054 0.000 0.316 124 W C 2.294 178.625 176.519 -0.313 0.000 1.215 124 W CA 2.531 59.608 57.345 -0.446 0.000 1.278 124 W CB -0.565 28.497 29.460 -0.663 0.000 1.154 124 W HN 0.381 nan 8.180 nan 0.000 0.486 125 A N 1.811 124.613 122.820 -0.031 0.000 1.917 125 A HA -0.286 4.004 4.320 -0.051 0.000 0.219 125 A C 2.052 179.494 177.584 -0.237 0.000 1.182 125 A CA 2.548 54.541 52.037 -0.073 0.000 0.633 125 A CB -1.060 17.966 19.000 0.044 0.000 0.819 125 A HN 0.584 nan 8.150 nan 0.000 0.448 126 R N -1.241 119.113 120.500 -0.243 0.000 2.299 126 R HA 0.125 4.435 4.340 -0.051 0.000 0.197 126 R C 0.501 176.588 176.300 -0.354 0.000 0.971 126 R CA 1.050 57.008 56.100 -0.238 0.000 1.030 126 R CB -0.299 29.907 30.300 -0.157 0.000 0.932 126 R HN 0.406 nan 8.270 nan 0.000 0.477 127 N N 1.066 119.401 118.700 -0.608 0.000 2.203 127 N HA 0.091 4.801 4.740 -0.051 0.000 0.207 127 N C -0.480 174.500 175.510 -0.883 0.000 1.130 127 N CA -0.022 52.539 53.050 -0.815 0.000 0.861 127 N CB 1.136 38.618 38.487 -1.674 0.000 1.005 127 N HN -0.045 nan 8.380 nan 0.000 0.507 128 V N 3.609 123.026 119.914 -0.828 0.000 2.585 128 V HA 0.065 4.155 4.120 -0.051 0.000 0.296 128 V C -1.221 174.332 176.094 -0.901 0.000 1.035 128 V CA -0.462 61.349 62.300 -0.815 0.000 1.084 128 V CB 1.232 32.721 31.823 -0.557 0.000 0.953 128 V HN 0.142 nan 8.190 nan 0.000 0.483 129 P HA 0.145 nan 4.420 nan 0.000 0.263 129 P C 0.300 177.219 177.300 -0.635 0.000 1.448 129 P CA 0.028 62.687 63.100 -0.736 0.000 0.983 129 P CB 0.149 31.561 31.700 -0.480 0.000 1.481 130 Y N -1.065 119.038 120.300 -0.328 0.000 2.516 130 Y HA 0.109 4.628 4.550 -0.052 0.000 0.291 130 Y C 1.162 177.022 175.900 -0.067 0.000 1.131 130 Y CA 0.052 58.041 58.100 -0.185 0.000 1.281 130 Y CB -0.693 37.648 38.460 -0.198 0.000 1.013 130 Y HN -0.135 nan 8.280 nan 0.000 0.554 131 F N -0.071 119.558 119.950 -0.534 0.000 2.397 131 F HA 0.636 5.133 4.527 -0.051 0.000 0.331 131 F C 0.843 176.509 175.800 -0.223 0.000 1.090 131 F CA -1.695 55.894 58.000 -0.685 0.000 1.065 131 F CB 1.096 39.519 39.000 -0.962 0.000 1.184 131 F HN -0.069 nan 8.300 nan 0.000 0.499 132 G N 1.764 110.826 108.800 0.436 0.000 3.183 132 G HA2 0.415 4.345 3.960 -0.051 0.000 0.247 132 G HA3 0.415 4.345 3.960 -0.051 0.000 0.247 132 G C 0.777 176.002 174.900 0.541 0.000 1.211 132 G CA -0.670 44.770 45.100 0.566 0.000 0.835 132 G HN 0.472 nan 8.290 nan 0.000 0.604 133 I N 1.185 121.931 120.570 0.294 0.000 2.286 133 I HA -0.200 3.939 4.170 -0.051 0.000 0.248 133 I C 3.099 179.166 176.117 -0.083 0.000 1.115 133 I CA 1.918 63.201 61.300 -0.028 0.000 1.392 133 I CB -0.096 37.735 38.000 -0.281 0.000 1.065 133 I HN 0.486 nan 8.210 nan 0.000 0.418 134 S N 0.131 115.819 115.700 -0.020 0.000 2.356 134 S HA -0.264 4.175 4.470 -0.051 0.000 0.223 134 S C 1.857 176.271 174.600 -0.309 0.000 1.032 134 S CA 1.492 59.602 58.200 -0.150 0.000 1.005 134 S CB -0.866 62.218 63.200 -0.193 0.000 0.867 134 S HN 0.495 nan 8.310 nan 0.000 0.449 135 H N 1.050 120.036 119.070 -0.140 0.000 2.389 135 H HA 0.120 4.646 4.556 -0.051 0.000 0.299 135 H C 2.194 177.555 175.328 0.055 0.000 1.081 135 H CA 1.304 57.244 56.048 -0.179 0.000 1.345 135 H CB -0.502 29.019 29.762 -0.403 0.000 1.393 135 H HN 0.241 nan 8.280 nan 0.000 0.520 136 V N 0.744 120.806 119.914 0.246 0.000 2.343 136 V HA -0.243 3.846 4.120 -0.051 0.000 0.247 136 V C 2.311 178.344 176.094 -0.102 0.000 1.051 136 V CA 1.632 63.979 62.300 0.079 0.000 1.036 136 V CB -0.606 31.095 31.823 -0.203 0.000 0.654 136 V HN 0.323 nan 8.190 nan 0.000 0.451 137 L N 0.264 121.408 121.223 -0.131 0.000 1.976 137 L HA -0.130 4.180 4.340 -0.051 0.000 0.209 137 L C 2.761 179.781 176.870 0.249 0.000 1.071 137 L CA 1.761 56.590 54.840 -0.019 0.000 0.746 137 L CB -0.914 41.006 42.059 -0.232 0.000 0.890 137 L HN 0.327 nan 8.230 nan 0.000 0.432 138 A N -0.456 122.460 122.820 0.160 0.000 1.972 138 A HA -0.103 4.187 4.320 -0.051 0.000 0.219 138 A C 2.138 179.775 177.584 0.089 0.000 1.169 138 A CA 1.560 53.688 52.037 0.153 0.000 0.635 138 A CB -0.426 18.445 19.000 -0.215 0.000 0.810 138 A HN 0.431 nan 8.150 nan 0.000 0.446 139 L N -2.790 118.493 121.223 0.100 0.000 2.642 139 L HA 0.247 4.557 4.340 -0.051 0.000 0.233 139 L C 2.300 179.235 176.870 0.108 0.000 1.077 139 L CA 0.488 55.426 54.840 0.162 0.000 0.879 139 L CB 0.166 42.416 42.059 0.318 0.000 1.151 139 L HN 0.420 nan 8.230 nan 0.000 0.495 140 G N -0.175 108.579 108.800 -0.077 0.000 2.805 140 G HA2 -0.044 3.885 3.960 -0.051 0.000 0.214 140 G HA3 -0.044 3.885 3.960 -0.051 0.000 0.214 140 G C 1.166 175.972 174.900 -0.156 0.000 1.220 140 G CA 0.061 44.940 45.100 -0.367 0.000 0.854 140 G HN 0.033 nan 8.290 nan 0.000 0.623 141 L N 1.835 122.996 121.223 -0.103 0.000 2.044 141 L HA 0.256 4.565 4.340 -0.051 0.000 0.205 141 L C 2.720 179.640 176.870 0.082 0.000 1.075 141 L CA 2.527 57.374 54.840 0.013 0.000 0.747 141 L CB -1.054 41.056 42.059 0.085 0.000 0.903 141 L HN 0.209 nan 8.230 nan 0.000 0.435 142 G N -0.213 108.569 108.800 -0.030 0.000 2.491 142 G HA2 -0.222 3.707 3.960 -0.051 0.000 0.218 142 G HA3 -0.222 3.707 3.960 -0.051 0.000 0.218 142 G C -0.582 174.201 174.900 -0.195 0.000 1.180 142 G CA 0.987 45.835 45.100 -0.420 0.000 0.774 142 G HN 0.384 nan 8.290 nan 0.000 0.562 143 P HA -0.118 nan 4.420 nan 0.000 0.216 143 P C 1.344 178.647 177.300 0.005 0.000 1.153 143 P CA 0.994 64.072 63.100 -0.037 0.000 0.848 143 P CB -0.107 31.591 31.700 -0.002 0.000 0.787 144 W N 0.350 121.578 121.300 -0.121 0.000 2.332 144 W HA -0.211 4.420 4.660 -0.048 0.000 0.321 144 W C 2.070 178.522 176.519 -0.111 0.000 1.219 144 W CA 1.509 58.786 57.345 -0.113 0.000 1.277 144 W CB -0.961 28.426 29.460 -0.121 0.000 1.161 144 W HN -0.223 nan 8.180 nan 0.000 0.476 145 L N 0.031 121.465 121.223 0.352 0.000 1.990 145 L HA -0.339 3.970 4.340 -0.051 0.000 0.213 145 L C 2.808 179.662 176.870 -0.027 0.000 1.072 145 L CA 1.977 56.956 54.840 0.232 0.000 0.755 145 L CB -1.530 40.664 42.059 0.224 0.000 0.889 145 L HN 0.093 nan 8.230 nan 0.000 0.432 146 S N -0.486 115.173 115.700 -0.068 0.000 2.402 146 S HA -0.205 4.234 4.470 -0.051 0.000 0.233 146 S C 1.861 176.372 174.600 -0.148 0.000 1.030 146 S CA 1.403 59.546 58.200 -0.094 0.000 1.003 146 S CB -0.149 62.992 63.200 -0.099 0.000 0.813 146 S HN 0.391 nan 8.310 nan 0.000 0.477 147 I N 0.249 120.687 120.570 -0.221 0.000 2.729 147 I HA 0.145 4.284 4.170 -0.051 0.000 0.256 147 I C 1.726 177.608 176.117 -0.392 0.000 1.115 147 I CA 1.081 62.219 61.300 -0.269 0.000 1.446 147 I CB -0.584 37.270 38.000 -0.244 0.000 1.176 147 I HN 0.219 nan 8.210 nan 0.000 0.446 148 E N 0.671 120.508 120.200 -0.605 0.000 2.230 148 E HA -0.031 4.289 4.350 -0.051 0.000 0.192 148 E C 2.305 178.580 176.600 -0.542 0.000 0.987 148 E CA 0.666 56.615 56.400 -0.751 0.000 0.841 148 E CB -0.003 28.774 29.700 -1.537 0.000 0.783 148 E HN 0.329 nan 8.360 nan 0.000 0.481 149 V N 1.821 121.483 119.914 -0.419 0.000 2.307 149 V HA -0.163 3.926 4.120 -0.051 0.000 0.245 149 V C -0.709 175.109 176.094 -0.460 0.000 1.045 149 V CA 1.735 63.859 62.300 -0.293 0.000 1.024 149 V CB -1.480 30.306 31.823 -0.060 0.000 0.651 149 V HN 0.145 nan 8.190 nan 0.000 0.449 150 P HA -0.143 nan 4.420 nan 0.000 0.216 150 P C 0.883 177.823 177.300 -0.600 0.000 1.157 150 P CA 1.961 64.422 63.100 -1.065 0.000 0.880 150 P CB -0.205 30.971 31.700 -0.874 0.000 0.791 154 E N 1.157 121.307 120.200 -0.083 0.000 2.268 154 E HA -0.138 4.181 4.350 -0.051 0.000 0.195 154 E C 1.565 178.084 176.600 -0.134 0.000 0.995 154 E CA 1.099 57.467 56.400 -0.053 0.000 0.836 154 E CB 0.101 29.774 29.700 -0.045 0.000 0.763 154 E HN 0.710 nan 8.360 nan 0.000 0.491 155 E N -0.422 119.632 120.200 -0.244 0.000 2.502 155 E HA 0.083 4.402 4.350 -0.051 0.000 0.194 155 E C 0.932 177.197 176.600 -0.560 0.000 1.062 155 E CA 0.337 56.452 56.400 -0.475 0.000 0.867 155 E CB 0.239 29.482 29.700 -0.761 0.000 0.888 155 E HN 0.313 nan 8.360 nan 0.000 0.510 156 G N 0.881 109.517 108.800 -0.272 0.000 2.148 156 G HA2 -0.309 3.620 3.960 -0.051 0.000 0.254 156 G HA3 -0.309 3.620 3.960 -0.051 0.000 0.254 156 G C 0.415 175.311 174.900 -0.008 0.000 0.981 156 G CA 0.395 45.423 45.100 -0.119 0.000 0.670 156 G HN 0.287 nan 8.290 nan 0.000 0.528 157 Y N -0.281 120.037 120.300 0.031 0.000 2.546 157 Y HA 0.476 4.995 4.550 -0.051 0.000 0.287 157 Y C 1.599 177.545 175.900 0.076 0.000 1.158 157 Y CA 0.159 58.284 58.100 0.041 0.000 1.307 157 Y CB 0.236 38.708 38.460 0.019 0.000 1.036 157 Y HN 0.310 nan 8.280 nan 0.000 0.532 158 L N -0.036 121.322 121.223 0.226 0.000 2.410 158 L HA 0.647 4.956 4.340 -0.051 0.000 0.270 158 L C 0.071 177.113 176.870 0.287 0.000 0.983 158 L CA -0.957 54.035 54.840 0.254 0.000 0.822 158 L CB 1.557 43.765 42.059 0.249 0.000 1.285 158 L HN -0.176 nan 8.230 nan 0.000 0.409 159 K N 2.533 123.094 120.400 0.269 0.000 2.098 159 K HA 0.790 5.080 4.320 -0.051 0.000 0.258 159 K C -2.550 174.185 176.600 0.225 0.000 0.973 159 K CA -1.426 54.999 56.287 0.229 0.000 0.898 159 K CB -0.151 32.424 32.500 0.126 0.000 1.057 159 K HN 0.396 nan 8.250 nan 0.000 0.447 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 62.894 63.100 -0.343 0.000 0.800 160 P CB 0.000 31.507 31.700 -0.322 0.000 0.726