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 2v8s_1_V DATA FIRST_RESID 2 DATA SEQUENCE ASSAASSEHF EKLHEIFRGL LEDLQGVPER LLGTAGTEEK KKLVRDFDEK DATA SEQUENCE QQEANETLAE MEEELRYAPL TFRNPMMSKL RNYRKDLAKL HRE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 S N -0.718 114.971 115.700 -0.018 0.000 2.690 3 S HA 0.664 5.103 4.470 -0.052 0.000 0.285 3 S C 1.299 175.886 174.600 -0.020 0.000 1.135 3 S CA 0.355 58.532 58.200 -0.038 0.000 1.020 3 S CB 1.134 64.299 63.200 -0.058 0.000 1.159 3 S HN 0.491 nan 8.310 nan 0.000 0.534 4 S N 0.505 116.166 115.700 -0.065 0.000 2.382 4 S HA -0.048 4.391 4.470 -0.052 0.000 0.228 4 S C 2.082 176.719 174.600 0.061 0.000 1.027 4 S CA 1.261 59.441 58.200 -0.035 0.000 0.991 4 S CB -1.014 62.032 63.200 -0.256 0.000 0.823 4 S HN 0.841 nan 8.310 nan 0.000 0.469 5 A N 0.557 123.420 122.820 0.072 0.000 2.014 5 A HA 0.358 4.647 4.320 -0.052 0.000 0.218 5 A C 2.099 179.728 177.584 0.075 0.000 1.163 5 A CA 1.372 53.491 52.037 0.137 0.000 0.652 5 A CB -0.485 18.610 19.000 0.158 0.000 0.808 5 A HN 0.498 nan 8.150 nan 0.000 0.449 6 A N -1.707 121.139 122.820 0.042 0.000 2.115 6 A HA 0.462 4.751 4.320 -0.052 0.000 0.211 6 A C 1.133 178.721 177.584 0.007 0.000 1.169 6 A CA 0.987 53.036 52.037 0.020 0.000 0.787 6 A CB -0.082 18.925 19.000 0.012 0.000 0.858 6 A HN 0.557 nan 8.150 nan 0.000 0.474 7 S N -1.008 114.702 115.700 0.016 0.000 2.549 7 S HA 0.427 4.866 4.470 -0.052 0.000 0.280 7 S C 0.679 175.300 174.600 0.036 0.000 1.109 7 S CA 0.251 58.456 58.200 0.010 0.000 0.905 7 S CB 1.685 64.895 63.200 0.018 0.000 1.081 7 S HN 0.554 nan 8.310 nan 0.000 0.477 8 S N 2.185 117.888 115.700 0.005 0.000 2.575 8 S HA 0.119 4.558 4.470 -0.052 0.000 0.215 8 S C 1.281 175.985 174.600 0.173 0.000 0.966 8 S CA 0.341 58.579 58.200 0.063 0.000 0.911 8 S CB -0.204 62.925 63.200 -0.117 0.000 0.780 8 S HN 0.821 nan 8.310 nan 0.000 0.514 9 E N 1.363 121.634 120.200 0.118 0.000 2.085 9 E HA -0.310 4.009 4.350 -0.052 0.000 0.194 9 E C 1.938 178.638 176.600 0.168 0.000 0.994 9 E CA 1.501 57.972 56.400 0.119 0.000 0.801 9 E CB -0.251 29.499 29.700 0.083 0.000 0.743 9 E HN 0.732 nan 8.360 nan 0.000 0.453 10 H N -0.525 118.599 119.070 0.090 0.000 2.363 10 H HA -0.122 4.404 4.556 -0.050 0.000 0.301 10 H C 1.719 177.112 175.328 0.109 0.000 1.074 10 H CA 1.743 57.837 56.048 0.076 0.000 1.354 10 H CB -0.571 29.223 29.762 0.053 0.000 1.397 10 H HN 0.252 nan 8.280 nan 0.000 0.516 11 F N 1.780 121.736 119.950 0.010 0.000 2.087 11 F HA -0.246 4.256 4.527 -0.041 0.000 0.299 11 F C 2.148 177.978 175.800 0.050 0.000 1.100 11 F CA 2.255 60.259 58.000 0.007 0.000 1.226 11 F CB -0.290 38.793 39.000 0.138 0.000 0.983 11 F HN 0.307 nan 8.300 nan 0.000 0.479 12 E N -0.115 120.091 120.200 0.010 0.000 2.106 12 E HA -0.239 4.080 4.350 -0.052 0.000 0.192 12 E C 2.178 178.727 176.600 -0.086 0.000 0.984 12 E CA 1.175 57.569 56.400 -0.011 0.000 0.806 12 E CB -0.217 29.556 29.700 0.122 0.000 0.750 12 E HN 0.393 nan 8.360 nan 0.000 0.458 13 K N 1.008 121.364 120.400 -0.074 0.000 2.001 13 K HA -0.180 4.109 4.320 -0.052 0.000 0.214 13 K C 2.115 178.630 176.600 -0.141 0.000 1.050 13 K CA 1.322 57.563 56.287 -0.076 0.000 0.934 13 K CB -0.151 32.339 32.500 -0.016 0.000 0.718 13 K HN 0.045 nan 8.250 nan 0.000 0.443 14 L N -0.712 120.350 121.223 -0.268 0.000 2.079 14 L HA -0.240 4.069 4.340 -0.052 0.000 0.210 14 L C 2.584 179.351 176.870 -0.172 0.000 1.081 14 L CA 1.663 56.358 54.840 -0.242 0.000 0.752 14 L CB -0.639 41.225 42.059 -0.325 0.000 0.896 14 L HN 0.452 nan 8.230 nan 0.000 0.433 15 H N 0.307 119.113 119.070 -0.441 0.000 2.357 15 H HA -0.191 4.335 4.556 -0.050 0.000 0.301 15 H C 2.297 177.558 175.328 -0.111 0.000 1.082 15 H CA 1.459 57.293 56.048 -0.357 0.000 1.342 15 H CB 0.423 29.893 29.762 -0.487 0.000 1.389 15 H HN 0.479 nan 8.280 nan 0.000 0.511 16 E N 0.581 120.753 120.200 -0.047 0.000 2.122 16 E HA -0.073 4.246 4.350 -0.052 0.000 0.190 16 E C 2.123 178.689 176.600 -0.056 0.000 0.977 16 E CA 0.933 57.282 56.400 -0.085 0.000 0.820 16 E CB -0.540 29.108 29.700 -0.088 0.000 0.770 16 E HN 0.533 nan 8.360 nan 0.000 0.462 17 I N 0.449 120.994 120.570 -0.042 0.000 2.087 17 I HA -0.293 3.846 4.170 -0.052 0.000 0.240 17 I C 2.305 178.388 176.117 -0.058 0.000 1.054 17 I CA 1.955 63.227 61.300 -0.047 0.000 1.311 17 I CB -0.448 37.532 38.000 -0.033 0.000 1.024 17 I HN 0.121 nan 8.210 nan 0.000 0.402 18 F N 1.797 121.662 119.950 -0.141 0.000 2.087 18 F HA -0.303 4.207 4.527 -0.029 0.000 0.299 18 F C 2.765 178.433 175.800 -0.221 0.000 1.100 18 F CA 1.808 59.697 58.000 -0.184 0.000 1.226 18 F CB -0.227 38.641 39.000 -0.220 0.000 0.983 18 F HN -0.085 nan 8.300 nan 0.000 0.479 19 R N -0.042 120.416 120.500 -0.070 0.000 2.120 19 R HA -0.099 4.210 4.340 -0.052 0.000 0.234 19 R C 2.557 178.727 176.300 -0.217 0.000 1.123 19 R CA 1.006 57.011 56.100 -0.159 0.000 0.975 19 R CB -1.269 29.000 30.300 -0.051 0.000 0.866 19 R HN 0.495 nan 8.270 nan 0.000 0.446 20 G N 1.753 110.444 108.800 -0.183 0.000 2.446 20 G HA2 -0.240 3.689 3.960 -0.052 0.000 0.217 20 G HA3 -0.240 3.689 3.960 -0.052 0.000 0.217 20 G C 1.486 176.253 174.900 -0.222 0.000 1.168 20 G CA 0.584 45.586 45.100 -0.164 0.000 0.771 20 G HN 0.123 nan 8.290 nan 0.000 0.551 21 L N -0.478 120.552 121.223 -0.322 0.000 2.027 21 L HA -0.018 4.291 4.340 -0.052 0.000 0.206 21 L C 2.720 179.334 176.870 -0.428 0.000 1.074 21 L CA 0.575 55.191 54.840 -0.372 0.000 0.745 21 L CB -0.582 41.207 42.059 -0.450 0.000 0.898 21 L HN 0.209 nan 8.230 nan 0.000 0.433 22 L N 0.235 121.099 121.223 -0.599 0.000 2.042 22 L HA -0.243 4.066 4.340 -0.052 0.000 0.210 22 L C 2.474 179.209 176.870 -0.225 0.000 1.076 22 L CA 1.783 56.347 54.840 -0.460 0.000 0.749 22 L CB -0.607 41.150 42.059 -0.503 0.000 0.893 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 E N -0.779 119.312 120.200 -0.182 0.000 2.097 23 E HA -0.263 4.056 4.350 -0.052 0.000 0.196 23 E C 1.677 178.224 176.600 -0.087 0.000 1.000 23 E CA 1.585 57.925 56.400 -0.100 0.000 0.804 23 E CB 0.023 29.673 29.700 -0.084 0.000 0.740 23 E HN 0.596 nan 8.360 nan 0.000 0.454 24 D N 0.259 120.586 120.400 -0.122 0.000 2.077 24 D HA -0.156 4.453 4.640 -0.052 0.000 0.196 24 D C 2.170 178.422 176.300 -0.079 0.000 0.986 24 D CA 0.874 54.817 54.000 -0.096 0.000 0.829 24 D CB -0.493 40.233 40.800 -0.123 0.000 0.983 24 D HN 0.192 nan 8.370 nan 0.000 0.453 25 L N 0.666 121.784 121.223 -0.176 0.000 2.021 25 L HA -0.277 4.032 4.340 -0.052 0.000 0.215 25 L C 2.609 179.512 176.870 0.055 0.000 1.074 25 L CA 1.491 56.218 54.840 -0.189 0.000 0.760 25 L CB -0.679 41.120 42.059 -0.432 0.000 0.889 25 L HN 0.059 nan 8.230 nan 0.000 0.433 26 Q N -0.049 119.755 119.800 0.007 0.000 2.045 26 Q HA -0.187 4.122 4.340 -0.052 0.000 0.206 26 Q C 2.141 178.180 176.000 0.064 0.000 0.991 26 Q CA 1.630 57.463 55.803 0.051 0.000 0.851 26 Q CB -0.540 28.212 28.738 0.023 0.000 0.911 26 Q HN 0.646 nan 8.270 nan 0.000 0.418 27 G N -0.281 108.543 108.800 0.039 0.000 2.882 27 G HA2 -0.028 3.901 3.960 -0.052 0.000 0.206 27 G HA3 -0.028 3.901 3.960 -0.052 0.000 0.206 27 G C 1.196 176.132 174.900 0.059 0.000 1.155 27 G CA 0.039 45.162 45.100 0.039 0.000 0.800 27 G HN 0.135 nan 8.290 nan 0.000 0.524 28 V N 1.347 121.328 119.914 0.112 0.000 2.323 28 V HA -0.049 4.040 4.120 -0.052 0.000 0.244 28 V C 0.336 176.465 176.094 0.059 0.000 1.041 28 V CA 1.889 64.271 62.300 0.137 0.000 1.025 28 V CB -0.221 31.813 31.823 0.351 0.000 0.656 28 V HN 0.252 nan 8.190 nan 0.000 0.451 29 P HA -0.147 nan 4.420 nan 0.000 0.218 29 P C 1.509 178.807 177.300 -0.004 0.000 1.149 29 P CA 1.143 64.237 63.100 -0.010 0.000 0.817 29 P CB 0.010 31.703 31.700 -0.013 0.000 0.785 30 E N -0.575 119.632 120.200 0.011 0.000 2.338 30 E HA -0.172 4.147 4.350 -0.052 0.000 0.197 30 E C 2.062 178.666 176.600 0.006 0.000 1.007 30 E CA 0.431 56.835 56.400 0.008 0.000 0.849 30 E CB -0.038 29.669 29.700 0.012 0.000 0.774 30 E HN 0.076 nan 8.360 nan 0.000 0.506 31 R N -0.206 120.300 120.500 0.009 0.000 2.140 31 R HA 0.083 4.392 4.340 -0.052 0.000 0.213 31 R C 1.981 178.280 176.300 -0.002 0.000 1.059 31 R CA 0.070 56.175 56.100 0.008 0.000 1.000 31 R CB 0.128 30.439 30.300 0.019 0.000 0.910 31 R HN 0.151 nan 8.270 nan 0.000 0.455 32 L N 1.353 122.569 121.223 -0.011 0.000 2.675 32 L HA 0.055 4.364 4.340 -0.052 0.000 0.238 32 L C -0.592 176.263 176.870 -0.024 0.000 1.155 32 L CA 0.154 54.978 54.840 -0.027 0.000 0.881 32 L CB 0.306 42.333 42.059 -0.052 0.000 1.008 32 L HN 0.075 nan 8.230 nan 0.000 0.443 33 L N -0.948 120.266 121.223 -0.015 0.000 2.436 33 L HA 0.656 4.965 4.340 -0.052 0.000 0.268 33 L C 0.314 177.179 176.870 -0.008 0.000 0.974 33 L CA 0.027 54.860 54.840 -0.012 0.000 0.826 33 L CB 1.680 43.732 42.059 -0.012 0.000 1.291 33 L HN -0.014 nan 8.230 nan 0.000 0.406 34 G N 2.378 111.174 108.800 -0.007 0.000 2.203 34 G HA2 -0.206 3.723 3.960 -0.052 0.000 0.231 34 G HA3 -0.206 3.723 3.960 -0.052 0.000 0.231 34 G C 0.267 175.164 174.900 -0.006 0.000 1.058 34 G CA 0.263 45.360 45.100 -0.005 0.000 0.781 34 G HN 0.975 nan 8.290 nan 0.000 0.496 35 T N -0.434 114.115 114.554 -0.009 0.000 3.514 35 T HA 0.647 4.966 4.350 -0.052 0.000 0.259 35 T C 0.765 175.459 174.700 -0.010 0.000 1.466 35 T CA 0.926 63.020 62.100 -0.010 0.000 1.562 35 T CB -0.460 68.399 68.868 -0.015 0.000 0.924 35 T HN 1.577 nan 8.240 nan 0.000 0.678 36 A N 1.907 124.722 122.820 -0.008 0.000 2.444 36 A HA 0.690 4.979 4.320 -0.052 0.000 0.287 36 A C 1.147 178.726 177.584 -0.007 0.000 1.195 36 A CA 0.515 52.548 52.037 -0.007 0.000 0.858 36 A CB -0.843 18.154 19.000 -0.006 0.000 1.117 36 A HN 1.263 nan 8.150 nan 0.000 0.521 37 G N 0.648 109.442 108.800 -0.009 0.000 2.325 37 G HA2 0.412 4.341 3.960 -0.052 0.000 0.285 37 G HA3 0.412 4.341 3.960 -0.052 0.000 0.285 37 G C 0.152 175.046 174.900 -0.011 0.000 1.303 37 G CA 0.432 45.527 45.100 -0.009 0.000 0.970 37 G HN 1.862 nan 8.290 nan 0.000 0.490 38 T N -3.559 110.988 114.554 -0.010 0.000 3.207 38 T HA 0.262 4.581 4.350 -0.052 0.000 0.277 38 T C 1.305 175.999 174.700 -0.009 0.000 0.865 38 T CA 1.282 63.374 62.100 -0.012 0.000 0.857 38 T CB 0.511 69.371 68.868 -0.013 0.000 1.240 38 T HN 0.558 nan 8.240 nan 0.000 0.618 39 E N 1.874 122.070 120.200 -0.007 0.000 2.106 39 E HA -0.116 4.203 4.350 -0.052 0.000 0.192 39 E C 2.125 178.723 176.600 -0.003 0.000 0.984 39 E CA 1.770 58.167 56.400 -0.004 0.000 0.806 39 E CB 0.110 29.808 29.700 -0.003 0.000 0.750 39 E HN 0.712 nan 8.360 nan 0.000 0.458 40 E N 0.677 120.874 120.200 -0.004 0.000 2.051 40 E HA -0.179 4.140 4.350 -0.052 0.000 0.189 40 E C 1.936 178.534 176.600 -0.004 0.000 0.979 40 E CA 0.696 57.095 56.400 -0.003 0.000 0.803 40 E CB -0.500 29.198 29.700 -0.003 0.000 0.761 40 E HN 0.139 nan 8.360 nan 0.000 0.451 41 K N 1.198 121.591 120.400 -0.011 0.000 2.089 41 K HA -0.195 4.094 4.320 -0.052 0.000 0.210 41 K C 2.268 178.858 176.600 -0.018 0.000 1.048 41 K CA 1.741 58.015 56.287 -0.020 0.000 0.926 41 K CB -0.073 32.411 32.500 -0.028 0.000 0.714 41 K HN 0.012 nan 8.250 nan 0.000 0.448 42 K N 0.848 121.242 120.400 -0.011 0.000 2.097 42 K HA -0.145 4.144 4.320 -0.052 0.000 0.205 42 K C 2.129 178.734 176.600 0.008 0.000 1.050 42 K CA 1.243 57.528 56.287 -0.004 0.000 0.938 42 K CB 0.026 32.525 32.500 -0.002 0.000 0.718 42 K HN -0.009 nan 8.250 nan 0.000 0.442 43 K N 0.509 120.914 120.400 0.009 0.000 2.057 43 K HA -0.161 4.128 4.320 -0.052 0.000 0.206 43 K C 2.061 178.678 176.600 0.028 0.000 1.050 43 K CA 0.958 57.254 56.287 0.016 0.000 0.935 43 K CB -0.063 32.444 32.500 0.011 0.000 0.715 43 K HN 0.062 nan 8.250 nan 0.000 0.439 44 L N 1.261 122.500 121.223 0.025 0.000 1.988 44 L HA -0.137 4.172 4.340 -0.052 0.000 0.207 44 L C 2.253 179.168 176.870 0.075 0.000 1.071 44 L CA 1.407 56.273 54.840 0.042 0.000 0.744 44 L CB -0.871 41.199 42.059 0.019 0.000 0.893 44 L HN -0.039 nan 8.230 nan 0.000 0.433 45 V N 0.454 120.385 119.914 0.029 0.000 2.453 45 V HA -0.296 3.793 4.120 -0.052 0.000 0.252 45 V C 2.749 178.902 176.094 0.099 0.000 1.068 45 V CA 2.145 64.456 62.300 0.019 0.000 1.070 45 V CB -0.804 30.986 31.823 -0.056 0.000 0.664 45 V HN 0.574 nan 8.190 nan 0.000 0.461 46 R N -0.445 120.101 120.500 0.077 0.000 2.246 46 R HA -0.056 4.253 4.340 -0.052 0.000 0.199 46 R C 1.621 177.970 176.300 0.082 0.000 0.984 46 R CA 0.959 57.107 56.100 0.079 0.000 1.015 46 R CB -0.132 30.195 30.300 0.045 0.000 0.930 46 R HN 0.433 nan 8.270 nan 0.000 0.475 47 D N 0.562 121.012 120.400 0.084 0.000 2.117 47 D HA -0.156 4.453 4.640 -0.052 0.000 0.198 47 D C 1.424 177.775 176.300 0.085 0.000 0.982 47 D CA 1.036 55.074 54.000 0.064 0.000 0.828 47 D CB -0.278 40.551 40.800 0.049 0.000 0.967 47 D HN 0.208 nan 8.370 nan 0.000 0.464 48 F N 1.902 121.846 119.950 -0.011 0.000 2.022 48 F HA -0.200 4.302 4.527 -0.043 0.000 0.293 48 F C 1.891 177.695 175.800 0.006 0.000 1.142 48 F CA 1.421 59.417 58.000 -0.008 0.000 1.177 48 F CB -0.074 38.922 39.000 -0.008 0.000 0.982 48 F HN -0.245 nan 8.300 nan 0.000 0.473 49 D N 0.338 121.067 120.400 0.549 0.000 2.200 49 D HA -0.299 4.310 4.640 -0.052 0.000 0.192 49 D C 1.997 178.361 176.300 0.107 0.000 1.008 49 D CA 1.933 56.119 54.000 0.309 0.000 0.872 49 D CB -0.462 40.468 40.800 0.217 0.000 0.923 49 D HN 0.595 nan 8.370 nan 0.000 0.447 50 E N 0.402 120.639 120.200 0.061 0.000 2.016 50 E HA -0.142 4.177 4.350 -0.052 0.000 0.190 50 E C 1.982 178.555 176.600 -0.045 0.000 0.985 50 E CA 0.952 57.358 56.400 0.011 0.000 0.802 50 E CB 0.044 29.751 29.700 0.012 0.000 0.762 50 E HN 0.050 nan 8.360 nan 0.000 0.448 51 K N 0.089 120.432 120.400 -0.095 0.000 2.103 51 K HA -0.268 4.021 4.320 -0.052 0.000 0.207 51 K C 2.326 178.799 176.600 -0.212 0.000 1.048 51 K CA 1.806 57.998 56.287 -0.159 0.000 0.930 51 K CB -0.055 32.320 32.500 -0.208 0.000 0.716 51 K HN 0.153 nan 8.250 nan 0.000 0.444 52 Q N 0.585 120.223 119.800 -0.269 0.000 2.119 52 Q HA -0.237 4.072 4.340 -0.052 0.000 0.201 52 Q C 2.037 177.979 176.000 -0.096 0.000 0.972 52 Q CA 1.699 57.349 55.803 -0.255 0.000 0.847 52 Q CB -0.037 28.524 28.738 -0.294 0.000 0.903 52 Q HN 0.348 nan 8.270 nan 0.000 0.433 53 Q N 0.554 120.324 119.800 -0.050 0.000 2.030 53 Q HA -0.261 4.048 4.340 -0.052 0.000 0.204 53 Q C 1.982 177.973 176.000 -0.014 0.000 0.986 53 Q CA 2.001 57.796 55.803 -0.012 0.000 0.843 53 Q CB -0.196 28.544 28.738 0.003 0.000 0.904 53 Q HN 0.600 nan 8.270 nan 0.000 0.420 54 E N -0.843 119.334 120.200 -0.037 0.000 2.204 54 E HA -0.188 4.131 4.350 -0.052 0.000 0.194 54 E C 1.662 178.251 176.600 -0.018 0.000 0.989 54 E CA 0.821 57.203 56.400 -0.031 0.000 0.824 54 E CB -0.106 29.563 29.700 -0.052 0.000 0.756 54 E HN 0.493 nan 8.360 nan 0.000 0.477 55 A N 1.472 124.261 122.820 -0.051 0.000 1.872 55 A HA -0.184 4.105 4.320 -0.052 0.000 0.214 55 A C 1.949 179.666 177.584 0.221 0.000 1.187 55 A CA 1.330 53.371 52.037 0.006 0.000 0.614 55 A CB -0.591 18.275 19.000 -0.223 0.000 0.826 55 A HN 0.251 nan 8.150 nan 0.000 0.442 56 N N 0.169 118.941 118.700 0.119 0.000 2.060 56 N HA -0.230 4.479 4.740 -0.052 0.000 0.195 56 N C 1.753 177.304 175.510 0.069 0.000 1.028 56 N CA 1.713 54.820 53.050 0.095 0.000 0.861 56 N CB -0.492 38.023 38.487 0.047 0.000 1.029 56 N HN 0.786 nan 8.380 nan 0.000 0.428 57 E N 0.321 120.553 120.200 0.054 0.000 2.110 57 E HA -0.134 4.185 4.350 -0.052 0.000 0.193 57 E C 1.090 177.719 176.600 0.048 0.000 0.988 57 E CA 1.400 57.825 56.400 0.041 0.000 0.804 57 E CB -0.021 29.696 29.700 0.029 0.000 0.745 57 E HN 0.275 nan 8.360 nan 0.000 0.458 58 T N 1.454 116.057 114.554 0.083 0.000 2.896 58 T HA -0.079 4.240 4.350 -0.052 0.000 0.263 58 T C 1.763 176.470 174.700 0.013 0.000 1.050 58 T CA 0.567 62.713 62.100 0.077 0.000 1.140 58 T CB -0.153 68.801 68.868 0.144 0.000 0.877 58 T HN 0.044 nan 8.240 nan 0.000 0.457 59 L N 1.897 123.114 121.223 -0.011 0.000 1.970 59 L HA -0.031 4.278 4.340 -0.052 0.000 0.212 59 L C 2.798 179.632 176.870 -0.060 0.000 1.071 59 L CA 2.027 56.769 54.840 -0.163 0.000 0.751 59 L CB -1.430 40.548 42.059 -0.135 0.000 0.889 59 L HN 0.266 nan 8.230 nan 0.000 0.432 60 A N -1.121 121.693 122.820 -0.010 0.000 1.903 60 A HA -0.296 3.993 4.320 -0.052 0.000 0.219 60 A C 2.209 179.809 177.584 0.026 0.000 1.191 60 A CA 2.180 54.223 52.037 0.010 0.000 0.638 60 A CB -0.706 18.305 19.000 0.020 0.000 0.823 60 A HN 0.609 nan 8.150 nan 0.000 0.451 61 E N -1.110 119.107 120.200 0.027 0.000 2.106 61 E HA -0.158 4.161 4.350 -0.052 0.000 0.192 61 E C 2.101 178.737 176.600 0.060 0.000 0.984 61 E CA 1.258 57.685 56.400 0.046 0.000 0.806 61 E CB -0.221 29.498 29.700 0.033 0.000 0.750 61 E HN 0.701 nan 8.360 nan 0.000 0.458 62 M N 0.469 120.086 119.600 0.027 0.000 2.065 62 M HA -0.211 4.238 4.480 -0.052 0.000 0.259 62 M C 2.063 178.491 176.300 0.214 0.000 1.069 62 M CA 1.619 56.991 55.300 0.120 0.000 1.110 62 M CB -0.184 32.410 32.600 -0.011 0.000 1.328 62 M HN 0.026 nan 8.290 nan 0.000 0.405 63 E N -0.121 120.134 120.200 0.092 0.000 2.097 63 E HA -0.284 4.035 4.350 -0.052 0.000 0.196 63 E C 1.895 178.538 176.600 0.072 0.000 1.000 63 E CA 1.690 58.119 56.400 0.048 0.000 0.804 63 E CB -0.148 29.558 29.700 0.011 0.000 0.740 63 E HN 0.390 nan 8.360 nan 0.000 0.454 64 E N 0.914 121.177 120.200 0.104 0.000 2.072 64 E HA -0.202 4.117 4.350 -0.052 0.000 0.191 64 E C 1.874 178.626 176.600 0.253 0.000 0.985 64 E CA 1.117 57.605 56.400 0.146 0.000 0.801 64 E CB -0.012 29.773 29.700 0.142 0.000 0.750 64 E HN 0.029 nan 8.360 nan 0.000 0.452 65 E N 0.357 120.713 120.200 0.261 0.000 2.118 65 E HA -0.140 4.179 4.350 -0.052 0.000 0.195 65 E C 2.133 178.905 176.600 0.287 0.000 0.992 65 E CA 0.773 57.367 56.400 0.323 0.000 0.804 65 E CB -0.352 29.559 29.700 0.351 0.000 0.741 65 E HN 0.371 nan 8.360 nan 0.000 0.458 66 L N 0.065 121.373 121.223 0.142 0.000 2.083 66 L HA -0.156 4.153 4.340 -0.052 0.000 0.209 66 L C 2.441 179.307 176.870 -0.007 0.000 1.083 66 L CA 0.988 55.806 54.840 -0.037 0.000 0.752 66 L CB -0.247 41.689 42.059 -0.205 0.000 0.899 66 L HN 0.086 nan 8.230 nan 0.000 0.433 67 R N -0.942 119.556 120.500 -0.004 0.000 2.170 67 R HA -0.215 4.094 4.340 -0.052 0.000 0.242 67 R C 1.830 177.989 176.300 -0.235 0.000 1.145 67 R CA 1.498 57.516 56.100 -0.137 0.000 0.984 67 R CB -0.344 29.831 30.300 -0.208 0.000 0.869 67 R HN 0.367 nan 8.270 nan 0.000 0.455 68 Y N -0.091 120.219 120.300 0.016 0.000 2.511 68 Y HA 0.196 4.715 4.550 -0.052 0.000 0.279 68 Y C 1.133 177.047 175.900 0.024 0.000 1.157 68 Y CA -0.076 58.039 58.100 0.025 0.000 1.300 68 Y CB 0.216 38.702 38.460 0.044 0.000 1.052 68 Y HN 0.032 nan 8.280 nan 0.000 0.529 69 A N 1.554 124.450 122.820 0.127 0.000 2.286 69 A HA 0.423 4.712 4.320 -0.052 0.000 0.286 69 A C -2.155 175.472 177.584 0.073 0.000 1.097 69 A CA -1.590 50.517 52.037 0.117 0.000 0.821 69 A CB -0.250 18.854 19.000 0.172 0.000 1.076 69 A HN -0.038 nan 8.150 nan 0.000 0.490 70 P HA 0.035 nan 4.420 nan 0.000 0.269 70 P C 0.556 177.883 177.300 0.045 0.000 1.215 70 P CA -0.369 62.761 63.100 0.049 0.000 0.780 70 P CB 0.513 32.239 31.700 0.044 0.000 0.898 71 L N 2.311 123.540 121.223 0.010 0.000 2.127 71 L HA -0.167 4.142 4.340 -0.052 0.000 0.211 71 L C 2.548 179.413 176.870 -0.009 0.000 1.089 71 L CA 2.608 57.439 54.840 -0.015 0.000 0.757 71 L CB -1.960 40.086 42.059 -0.021 0.000 0.899 71 L HN 0.518 nan 8.230 nan 0.000 0.434 72 T N -4.611 109.958 114.554 0.026 0.000 2.951 72 T HA -0.167 4.152 4.350 -0.052 0.000 0.268 72 T C 1.731 176.478 174.700 0.078 0.000 1.073 72 T CA 0.828 62.950 62.100 0.035 0.000 1.134 72 T CB -0.563 68.335 68.868 0.049 0.000 0.884 72 T HN 0.180 nan 8.240 nan 0.000 0.479 73 F N 1.965 121.876 119.950 -0.066 0.000 2.262 73 F HA 0.374 4.868 4.527 -0.055 0.000 0.292 73 F C 2.549 178.265 175.800 -0.139 0.000 1.081 73 F CA -0.102 57.842 58.000 -0.093 0.000 1.355 73 F CB -0.191 38.750 39.000 -0.098 0.000 1.069 73 F HN -0.084 nan 8.300 nan 0.000 0.506 74 R N 0.483 120.877 120.500 -0.177 0.000 2.073 74 R HA -0.232 4.077 4.340 -0.052 0.000 0.234 74 R C 2.048 178.179 176.300 -0.282 0.000 1.134 74 R CA 2.025 57.954 56.100 -0.285 0.000 0.952 74 R CB -0.744 29.474 30.300 -0.136 0.000 0.850 74 R HN 0.347 nan 8.270 nan 0.000 0.433 75 N N 0.242 118.829 118.700 -0.187 0.000 2.039 75 N HA -0.090 4.619 4.740 -0.052 0.000 0.193 75 N C -1.056 174.344 175.510 -0.182 0.000 1.044 75 N CA 1.884 54.843 53.050 -0.152 0.000 0.847 75 N CB -0.727 37.702 38.487 -0.097 0.000 1.030 75 N HN 0.180 nan 8.380 nan 0.000 0.422 76 P HA -0.110 nan 4.420 nan 0.000 0.218 76 P C 1.422 178.558 177.300 -0.274 0.000 1.149 76 P CA 1.068 64.054 63.100 -0.190 0.000 0.817 76 P CB -0.068 31.550 31.700 -0.137 0.000 0.785 77 M N -1.359 117.968 119.600 -0.456 0.000 2.254 77 M HA -0.008 4.441 4.480 -0.052 0.000 0.265 77 M C 1.973 178.060 176.300 -0.354 0.000 1.066 77 M CA 1.515 56.507 55.300 -0.513 0.000 1.123 77 M CB -0.902 31.105 32.600 -0.990 0.000 1.388 77 M HN -0.275 nan 8.290 nan 0.000 0.425 78 M N -0.228 119.189 119.600 -0.305 0.000 2.149 78 M HA -0.142 4.307 4.480 -0.052 0.000 0.261 78 M C 2.370 178.565 176.300 -0.176 0.000 1.064 78 M CA 1.991 57.166 55.300 -0.208 0.000 1.102 78 M CB -1.643 30.857 32.600 -0.167 0.000 1.369 78 M HN 0.590 nan 8.290 nan 0.000 0.408 79 S N -0.439 115.157 115.700 -0.173 0.000 2.402 79 S HA -0.151 4.288 4.470 -0.052 0.000 0.229 79 S C 1.988 176.474 174.600 -0.189 0.000 1.021 79 S CA 1.147 59.258 58.200 -0.149 0.000 0.974 79 S CB -0.415 62.715 63.200 -0.118 0.000 0.800 79 S HN 0.446 nan 8.310 nan 0.000 0.484 80 K N 1.050 121.301 120.400 -0.248 0.000 2.074 80 K HA -0.049 4.240 4.320 -0.052 0.000 0.209 80 K C 2.134 178.403 176.600 -0.551 0.000 1.048 80 K CA 1.663 57.716 56.287 -0.391 0.000 0.926 80 K CB -0.373 31.909 32.500 -0.363 0.000 0.713 80 K HN 0.432 nan 8.250 nan 0.000 0.444 81 L N -0.045 120.978 121.223 -0.332 0.000 2.027 81 L HA -0.146 4.163 4.340 -0.052 0.000 0.206 81 L C 2.690 179.509 176.870 -0.085 0.000 1.074 81 L CA 1.214 55.962 54.840 -0.154 0.000 0.745 81 L CB -0.643 41.358 42.059 -0.096 0.000 0.898 81 L HN 0.255 nan 8.230 nan 0.000 0.433 82 R N 0.776 121.217 120.500 -0.099 0.000 2.162 82 R HA -0.282 4.027 4.340 -0.052 0.000 0.245 82 R C 2.177 178.455 176.300 -0.038 0.000 1.129 82 R CA 2.491 58.554 56.100 -0.061 0.000 0.940 82 R CB -0.426 29.831 30.300 -0.073 0.000 0.875 82 R HN 0.438 nan 8.270 nan 0.000 0.437 83 N N -0.269 118.379 118.700 -0.087 0.000 2.396 83 N HA -0.171 4.538 4.740 -0.052 0.000 0.180 83 N C 1.334 176.866 175.510 0.036 0.000 1.028 83 N CA 1.318 54.336 53.050 -0.052 0.000 0.893 83 N CB -0.320 38.110 38.487 -0.094 0.000 0.967 83 N HN 0.246 nan 8.380 nan 0.000 0.440 84 Y N 0.967 121.282 120.300 0.027 0.000 2.224 84 Y HA -0.003 4.523 4.550 -0.039 0.000 0.289 84 Y C 2.654 178.626 175.900 0.120 0.000 1.146 84 Y CA 0.908 59.067 58.100 0.097 0.000 1.182 84 Y CB -0.549 37.900 38.460 -0.019 0.000 0.983 84 Y HN 0.123 nan 8.280 nan 0.000 0.524 85 R N 0.195 120.820 120.500 0.208 0.000 2.066 85 R HA -0.129 4.180 4.340 -0.052 0.000 0.232 85 R C 2.188 178.554 176.300 0.111 0.000 1.131 85 R CA 1.505 57.684 56.100 0.132 0.000 0.955 85 R CB -0.073 30.267 30.300 0.065 0.000 0.851 85 R HN 0.093 nan 8.270 nan 0.000 0.432 86 K N 0.126 120.580 120.400 0.090 0.000 2.057 86 K HA -0.129 4.160 4.320 -0.052 0.000 0.207 86 K C 1.617 178.280 176.600 0.105 0.000 1.049 86 K CA 1.843 58.177 56.287 0.077 0.000 0.931 86 K CB -0.114 32.416 32.500 0.050 0.000 0.714 86 K HN 0.152 nan 8.250 nan 0.000 0.440 87 D N 0.549 121.034 120.400 0.142 0.000 2.106 87 D HA -0.190 4.419 4.640 -0.052 0.000 0.191 87 D C 1.767 178.160 176.300 0.155 0.000 0.997 87 D CA 1.097 55.194 54.000 0.162 0.000 0.834 87 D CB -0.180 40.761 40.800 0.235 0.000 0.956 87 D HN 0.094 nan 8.370 nan 0.000 0.448 88 L N 0.311 121.634 121.223 0.167 0.000 2.017 88 L HA -0.194 4.115 4.340 -0.052 0.000 0.208 88 L C 2.509 179.474 176.870 0.158 0.000 1.073 88 L CA 1.287 56.214 54.840 0.145 0.000 0.745 88 L CB -0.508 41.633 42.059 0.137 0.000 0.894 88 L HN 0.016 nan 8.230 nan 0.000 0.432 89 A N 0.287 123.180 122.820 0.121 0.000 1.865 89 A HA -0.265 4.024 4.320 -0.052 0.000 0.217 89 A C 2.398 180.085 177.584 0.171 0.000 1.191 89 A CA 2.099 54.200 52.037 0.106 0.000 0.623 89 A CB -0.599 18.439 19.000 0.063 0.000 0.826 89 A HN 0.351 nan 8.150 nan 0.000 0.444 90 K N 0.026 120.509 120.400 0.138 0.000 2.152 90 K HA -0.115 4.174 4.320 -0.052 0.000 0.206 90 K C 1.906 178.595 176.600 0.150 0.000 1.048 90 K CA 1.649 58.012 56.287 0.127 0.000 0.933 90 K CB -0.435 32.122 32.500 0.095 0.000 0.721 90 K HN 0.503 nan 8.250 nan 0.000 0.447 91 L N 0.808 122.149 121.223 0.196 0.000 2.027 91 L HA -0.178 4.131 4.340 -0.052 0.000 0.206 91 L C 2.996 180.057 176.870 0.319 0.000 1.074 91 L CA 1.598 56.596 54.840 0.262 0.000 0.745 91 L CB -0.666 41.581 42.059 0.313 0.000 0.898 91 L HN 0.442 nan 8.230 nan 0.000 0.433 92 H N 0.548 119.772 119.070 0.257 0.000 2.491 92 H HA -0.177 4.347 4.556 -0.054 0.000 0.290 92 H C 2.153 177.499 175.328 0.030 0.000 1.050 92 H CA 1.518 57.684 56.048 0.197 0.000 1.309 92 H CB 0.129 30.032 29.762 0.235 0.000 1.392 92 H HN 0.289 nan 8.280 nan 0.000 0.554 93 R N 0.595 121.164 120.500 0.116 0.000 2.210 93 R HA 0.044 4.353 4.340 -0.052 0.000 0.203 93 R C 0.572 176.846 176.300 -0.043 0.000 1.010 93 R CA -0.060 56.060 56.100 0.033 0.000 1.008 93 R CB 0.312 30.689 30.300 0.128 0.000 0.923 93 R HN 0.296 nan 8.270 nan 0.000 0.469 94 E N 0.000 120.179 120.200 -0.036 0.000 2.725 94 E HA 0.000 4.319 4.350 -0.052 0.000 0.291 94 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 94 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 94 E HN 0.000 nan 8.360 nan 0.000 0.440