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 2xcj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNTISEKIVL MRKSEYLSRQ QLADLTGVPY GTLSYYESGR STPPTDVMMN DATA SEQUENCE ILQTPQFTKY TLWFMTNQIA PESGQIAPAL AHFG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 3 N N 1.435 120.108 118.700 -0.045 0.000 2.284 3 N HA 0.604 5.344 4.740 -0.001 0.000 0.300 3 N C -0.196 175.231 175.510 -0.139 0.000 1.047 3 N CA -0.278 52.741 53.050 -0.052 0.000 0.821 3 N CB 2.208 40.694 38.487 -0.001 0.000 1.337 3 N HN 0.960 nan 8.380 nan 0.000 0.482 4 T N -1.416 113.079 114.554 -0.097 0.000 2.726 4 T HA 0.292 4.642 4.350 -0.001 0.000 0.294 4 T C 1.938 176.541 174.700 -0.161 0.000 1.013 4 T CA -0.429 61.598 62.100 -0.121 0.000 0.996 4 T CB 0.553 69.383 68.868 -0.064 0.000 1.016 4 T HN 0.379 nan 8.240 nan 0.000 0.529 5 I N 1.206 121.678 120.570 -0.164 0.000 2.208 5 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 5 I C 3.034 179.156 176.117 0.010 0.000 1.097 5 I CA 1.967 63.184 61.300 -0.137 0.000 1.363 5 I CB -0.579 37.377 38.000 -0.074 0.000 1.051 5 I HN 0.919 nan 8.210 nan 0.000 0.413 6 S N 0.447 116.156 115.700 0.015 0.000 2.368 6 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 6 S C 1.810 176.448 174.600 0.064 0.000 1.030 6 S CA 1.413 59.648 58.200 0.058 0.000 0.999 6 S CB -0.632 62.598 63.200 0.050 0.000 0.844 6 S HN 0.506 nan 8.310 nan 0.000 0.459 7 E N 1.460 121.682 120.200 0.036 0.000 2.110 7 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 7 E C 2.258 178.921 176.600 0.104 0.000 0.988 7 E CA 1.183 57.617 56.400 0.056 0.000 0.804 7 E CB -0.138 29.584 29.700 0.037 0.000 0.745 7 E HN 0.598 nan 8.360 nan 0.000 0.458 8 K N 0.474 120.930 120.400 0.093 0.000 2.097 8 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 8 K C 2.131 178.943 176.600 0.353 0.000 1.050 8 K CA 0.904 57.332 56.287 0.235 0.000 0.938 8 K CB -0.066 32.380 32.500 -0.090 0.000 0.718 8 K HN 0.109 nan 8.250 nan 0.000 0.442 9 I N 0.643 121.386 120.570 0.290 0.000 2.179 9 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 9 I C 2.179 178.358 176.117 0.104 0.000 1.088 9 I CA 1.097 62.501 61.300 0.173 0.000 1.357 9 I CB -0.306 37.765 38.000 0.118 0.000 1.051 9 I HN -0.067 nan 8.210 nan 0.000 0.409 10 V N 1.053 121.027 119.914 0.100 0.000 2.287 10 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 10 V C 2.400 178.539 176.094 0.075 0.000 1.053 10 V CA 1.820 64.166 62.300 0.076 0.000 1.027 10 V CB -0.573 31.289 31.823 0.066 0.000 0.646 10 V HN 0.366 nan 8.190 nan 0.000 0.447 11 L N -1.257 120.017 121.223 0.086 0.000 2.046 11 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 11 L C 2.562 179.394 176.870 -0.062 0.000 1.077 11 L CA 1.786 56.638 54.840 0.019 0.000 0.747 11 L CB -0.451 41.637 42.059 0.048 0.000 0.896 11 L HN 0.310 nan 8.230 nan 0.000 0.432 12 M N -1.062 118.528 119.600 -0.016 0.000 2.099 12 M HA -0.215 4.265 4.480 -0.001 0.000 0.262 12 M C 2.514 178.957 176.300 0.239 0.000 1.067 12 M CA 1.622 56.894 55.300 -0.046 0.000 1.124 12 M CB -0.441 32.263 32.600 0.173 0.000 1.353 12 M HN 0.172 nan 8.290 nan 0.000 0.410 13 R N 0.937 121.571 120.500 0.223 0.000 2.066 13 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 13 R C 2.015 178.439 176.300 0.207 0.000 1.131 13 R CA 1.550 57.817 56.100 0.279 0.000 0.955 13 R CB -0.009 30.375 30.300 0.141 0.000 0.851 13 R HN 0.282 nan 8.270 nan 0.000 0.432 14 K N -0.157 120.326 120.400 0.139 0.000 2.097 14 K HA -0.031 4.289 4.320 -0.001 0.000 0.205 14 K C 2.075 178.779 176.600 0.172 0.000 1.050 14 K CA 1.639 58.017 56.287 0.151 0.000 0.938 14 K CB 0.003 32.564 32.500 0.102 0.000 0.718 14 K HN 0.099 nan 8.250 nan 0.000 0.442 15 S N 1.211 116.943 115.700 0.053 0.000 2.447 15 S HA -0.066 4.403 4.470 -0.001 0.000 0.233 15 S C 1.217 175.743 174.600 -0.124 0.000 1.006 15 S CA 0.976 59.155 58.200 -0.035 0.000 0.957 15 S CB -0.014 63.094 63.200 -0.154 0.000 0.773 15 S HN 0.246 nan 8.310 nan 0.000 0.507 16 E N 0.432 120.618 120.200 -0.023 0.000 2.465 16 E HA 0.097 4.446 4.350 -0.001 0.000 0.191 16 E C -0.694 175.886 176.600 -0.033 0.000 1.053 16 E CA -0.184 56.156 56.400 -0.100 0.000 0.869 16 E CB -0.104 29.549 29.700 -0.080 0.000 0.977 16 E HN 0.487 nan 8.360 nan 0.000 0.483 17 Y N -0.431 119.896 120.300 0.045 0.000 3.001 17 Y HA -0.255 4.295 4.550 -0.001 0.000 0.207 17 Y C 0.039 175.974 175.900 0.059 0.000 1.231 17 Y CA 0.206 58.332 58.100 0.043 0.000 1.024 17 Y CB -2.683 35.794 38.460 0.027 0.000 1.267 17 Y HN 0.072 nan 8.280 nan 0.000 0.501 18 L N 0.192 121.550 121.223 0.226 0.000 2.329 18 L HA 0.521 4.860 4.340 -0.001 0.000 0.279 18 L C 0.736 177.702 176.870 0.159 0.000 1.014 18 L CA -0.872 54.079 54.840 0.185 0.000 0.814 18 L CB 1.841 44.034 42.059 0.223 0.000 1.257 18 L HN 0.305 nan 8.230 nan 0.000 0.424 19 S N 2.050 117.829 115.700 0.132 0.000 2.600 19 S HA 0.173 4.643 4.470 -0.001 0.000 0.265 19 S C 1.056 175.737 174.600 0.134 0.000 1.325 19 S CA -0.422 57.852 58.200 0.123 0.000 1.002 19 S CB 1.214 64.482 63.200 0.112 0.000 0.921 19 S HN 0.742 nan 8.310 nan 0.000 0.554 20 R N 0.174 120.756 120.500 0.135 0.000 2.091 20 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 20 R C 2.371 178.800 176.300 0.215 0.000 1.136 20 R CA 1.880 58.044 56.100 0.106 0.000 0.959 20 R CB -0.499 29.788 30.300 -0.021 0.000 0.856 20 R HN 0.803 nan 8.270 nan 0.000 0.437 21 Q N 0.648 120.644 119.800 0.328 0.000 2.124 21 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 21 Q C 1.852 177.939 176.000 0.145 0.000 0.977 21 Q CA 1.830 57.786 55.803 0.254 0.000 0.850 21 Q CB -0.026 28.766 28.738 0.090 0.000 0.901 21 Q HN 0.431 nan 8.270 nan 0.000 0.429 22 Q N -0.859 119.017 119.800 0.125 0.000 2.124 22 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 22 Q C 1.877 177.949 176.000 0.119 0.000 0.977 22 Q CA 1.217 57.084 55.803 0.107 0.000 0.850 22 Q CB -0.116 28.688 28.738 0.109 0.000 0.901 22 Q HN 0.341 nan 8.270 nan 0.000 0.429 23 L N 0.332 121.631 121.223 0.127 0.000 2.109 23 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 23 L C 2.082 178.993 176.870 0.067 0.000 1.086 23 L CA 1.740 56.648 54.840 0.114 0.000 0.760 23 L CB -0.673 41.426 42.059 0.066 0.000 0.910 23 L HN 0.090 nan 8.230 nan 0.000 0.437 24 A N -0.582 122.281 122.820 0.072 0.000 1.883 24 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 24 A C 1.988 179.604 177.584 0.053 0.000 1.186 24 A CA 2.009 54.081 52.037 0.058 0.000 0.624 24 A CB -0.846 18.226 19.000 0.120 0.000 0.822 24 A HN 0.506 nan 8.150 nan 0.000 0.444 25 D N -0.192 120.247 120.400 0.065 0.000 2.144 25 D HA -0.071 4.569 4.640 -0.001 0.000 0.200 25 D C 1.929 178.261 176.300 0.052 0.000 0.978 25 D CA 0.867 54.897 54.000 0.050 0.000 0.833 25 D CB -0.290 40.538 40.800 0.047 0.000 0.961 25 D HN 0.440 nan 8.370 nan 0.000 0.470 26 L N 0.561 121.828 121.223 0.073 0.000 2.072 26 L HA -0.101 4.239 4.340 -0.001 0.000 0.205 26 L C 2.488 179.403 176.870 0.074 0.000 1.079 26 L CA 1.500 56.389 54.840 0.082 0.000 0.752 26 L CB -0.449 41.690 42.059 0.132 0.000 0.906 26 L HN 0.149 nan 8.230 nan 0.000 0.436 27 T N -4.154 110.439 114.554 0.065 0.000 3.043 27 T HA 0.104 4.453 4.350 -0.001 0.000 0.263 27 T C 1.555 176.269 174.700 0.023 0.000 1.094 27 T CA 0.554 62.679 62.100 0.041 0.000 1.127 27 T CB 0.178 69.048 68.868 0.004 0.000 0.905 27 T HN 0.444 nan 8.240 nan 0.000 0.490 28 G N 0.915 109.728 108.800 0.022 0.000 2.168 28 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.263 28 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.263 28 G C 0.087 174.986 174.900 -0.001 0.000 0.977 28 G CA 0.119 45.226 45.100 0.012 0.000 0.659 28 G HN 0.737 nan 8.290 nan 0.000 0.533 29 V N 1.931 121.840 119.914 -0.008 0.000 2.488 29 V HA 0.387 4.507 4.120 -0.001 0.000 0.277 29 V C -1.318 174.743 176.094 -0.054 0.000 1.046 29 V CA -1.393 60.886 62.300 -0.035 0.000 0.986 29 V CB 1.343 33.145 31.823 -0.035 0.000 0.989 29 V HN 0.104 nan 8.190 nan 0.000 0.475 30 P HA 0.057 nan 4.420 nan 0.000 0.269 30 P C 0.363 177.621 177.300 -0.070 0.000 1.209 30 P CA -0.032 63.035 63.100 -0.056 0.000 0.776 30 P CB 0.450 32.100 31.700 -0.083 0.000 0.876 31 Y N 2.765 122.988 120.300 -0.128 0.000 2.151 31 Y HA -0.265 4.285 4.550 -0.001 0.000 0.284 31 Y C 2.326 178.112 175.900 -0.190 0.000 1.166 31 Y CA 2.636 60.662 58.100 -0.123 0.000 1.163 31 Y CB -0.896 37.516 38.460 -0.081 0.000 0.974 31 Y HN 0.490 nan 8.280 nan 0.000 0.511 32 G N -1.318 107.431 108.800 -0.085 0.000 2.446 32 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 32 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 32 G C 1.675 176.163 174.900 -0.686 0.000 1.168 32 G CA 1.521 46.404 45.100 -0.362 0.000 0.771 32 G HN 0.422 nan 8.290 nan 0.000 0.551 33 T N 1.265 115.473 114.554 -0.577 0.000 2.708 33 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 33 T C 2.447 176.653 174.700 -0.823 0.000 1.037 33 T CA 0.923 62.592 62.100 -0.719 0.000 1.146 33 T CB -0.228 68.286 68.868 -0.591 0.000 0.865 33 T HN 0.142 nan 8.240 nan 0.000 0.435 34 L N 1.529 122.408 121.223 -0.573 0.000 2.083 34 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 34 L C 2.932 179.633 176.870 -0.281 0.000 1.083 34 L CA 1.499 56.105 54.840 -0.389 0.000 0.752 34 L CB -0.755 41.146 42.059 -0.264 0.000 0.899 34 L HN 0.403 nan 8.230 nan 0.000 0.433 35 S N -0.807 114.678 115.700 -0.359 0.000 2.368 35 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 35 S C 2.026 176.683 174.600 0.095 0.000 1.030 35 S CA 1.020 59.108 58.200 -0.187 0.000 0.999 35 S CB -0.615 62.454 63.200 -0.218 0.000 0.844 35 S HN 0.327 nan 8.310 nan 0.000 0.459 36 Y N 0.687 120.888 120.300 -0.166 0.000 2.314 36 Y HA 0.119 4.668 4.550 -0.001 0.000 0.293 36 Y C 2.405 178.348 175.900 0.071 0.000 1.129 36 Y CA -0.177 57.885 58.100 -0.064 0.000 1.201 36 Y CB -1.296 37.113 38.460 -0.085 0.000 0.999 36 Y HN 0.249 nan 8.280 nan 0.000 0.541 37 Y N 0.502 120.867 120.300 0.108 0.000 2.181 37 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 37 Y C 2.245 178.165 175.900 0.032 0.000 1.146 37 Y CA 0.753 58.881 58.100 0.047 0.000 1.164 37 Y CB -0.966 37.497 38.460 0.006 0.000 0.982 37 Y HN 0.266 nan 8.280 nan 0.000 0.515 38 E N -0.508 119.794 120.200 0.170 0.000 2.208 38 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 38 E C 2.132 178.777 176.600 0.074 0.000 0.988 38 E CA 1.208 57.665 56.400 0.095 0.000 0.828 38 E CB -0.121 29.602 29.700 0.039 0.000 0.763 38 E HN 0.443 nan 8.360 nan 0.000 0.478 39 S N -0.919 114.826 115.700 0.076 0.000 2.501 39 S HA 0.134 4.603 4.470 -0.001 0.000 0.220 39 S C 1.712 176.334 174.600 0.036 0.000 0.997 39 S CA 0.481 58.707 58.200 0.043 0.000 0.919 39 S CB 0.524 63.735 63.200 0.019 0.000 0.778 39 S HN 0.335 nan 8.310 nan 0.000 0.523 40 G N 1.926 110.766 108.800 0.067 0.000 2.176 40 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.253 40 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.253 40 G C 0.835 175.754 174.900 0.032 0.000 0.979 40 G CA 0.447 45.577 45.100 0.050 0.000 0.641 40 G HN 0.580 nan 8.290 nan 0.000 0.530 41 R N 0.421 120.923 120.500 0.003 0.000 2.127 41 R HA 0.117 4.457 4.340 -0.001 0.000 0.238 41 R C 0.702 177.012 176.300 0.017 0.000 1.134 41 R CA 1.889 57.943 56.100 -0.077 0.000 0.975 41 R CB -0.130 29.980 30.300 -0.318 0.000 0.865 41 R HN 0.432 nan 8.270 nan 0.000 0.447 42 S N -1.185 114.610 115.700 0.158 0.000 2.570 42 S HA 0.370 4.840 4.470 -0.001 0.000 0.286 42 S C -1.140 173.608 174.600 0.247 0.000 1.099 42 S CA -0.788 57.555 58.200 0.238 0.000 0.913 42 S CB 2.494 65.922 63.200 0.379 0.000 1.085 42 S HN 0.075 nan 8.310 nan 0.000 0.480 43 T N 3.818 118.451 114.554 0.132 0.000 2.797 43 T HA 0.550 4.900 4.350 -0.001 0.000 0.279 43 T C -2.696 171.915 174.700 -0.149 0.000 0.991 43 T CA -1.337 60.745 62.100 -0.030 0.000 0.979 43 T CB 1.197 70.048 68.868 -0.028 0.000 0.943 43 T HN 0.271 nan 8.240 nan 0.000 0.444 44 P HA 0.297 nan 4.420 nan 0.000 0.271 44 P C -2.468 174.723 177.300 -0.181 0.000 1.216 44 P CA -1.354 61.407 63.100 -0.564 0.000 0.771 44 P CB -0.482 30.715 31.700 -0.839 0.000 0.864 45 P HA 0.033 nan 4.420 nan 0.000 0.269 45 P C 0.925 178.200 177.300 -0.041 0.000 1.215 45 P CA 0.102 63.188 63.100 -0.024 0.000 0.780 45 P CB 0.168 31.878 31.700 0.015 0.000 0.898 46 T N 0.494 115.032 114.554 -0.026 0.000 2.720 46 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 46 T C 1.246 175.933 174.700 -0.021 0.000 1.037 46 T CA 2.034 64.120 62.100 -0.023 0.000 1.144 46 T CB -0.798 68.064 68.868 -0.010 0.000 0.864 46 T HN 0.665 nan 8.240 nan 0.000 0.444 47 D N 1.432 121.827 120.400 -0.010 0.000 2.123 47 D HA -0.100 4.540 4.640 -0.001 0.000 0.196 47 D C 2.026 178.322 176.300 -0.006 0.000 0.992 47 D CA 0.953 54.950 54.000 -0.004 0.000 0.833 47 D CB -0.984 39.818 40.800 0.004 0.000 0.954 47 D HN 0.346 nan 8.370 nan 0.000 0.455 48 V N 0.233 120.147 119.914 -0.000 0.000 2.427 48 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 48 V C 2.621 178.693 176.094 -0.036 0.000 1.051 48 V CA 1.618 63.927 62.300 0.015 0.000 1.048 48 V CB -0.585 31.292 31.823 0.089 0.000 0.666 48 V HN 0.102 nan 8.190 nan 0.000 0.456 49 M N -0.441 119.108 119.600 -0.085 0.000 2.159 49 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 49 M C 2.018 178.246 176.300 -0.121 0.000 1.063 49 M CA 1.927 57.138 55.300 -0.148 0.000 1.110 49 M CB -0.544 31.974 32.600 -0.136 0.000 1.374 49 M HN 0.229 nan 8.290 nan 0.000 0.411 50 M N -0.432 119.129 119.600 -0.064 0.000 2.117 50 M HA -0.225 4.255 4.480 -0.001 0.000 0.262 50 M C 1.678 177.958 176.300 -0.033 0.000 1.065 50 M CA 1.367 56.643 55.300 -0.041 0.000 1.114 50 M CB -0.702 31.886 32.600 -0.019 0.000 1.361 50 M HN 0.252 nan 8.290 nan 0.000 0.408 51 N N 0.834 119.517 118.700 -0.027 0.000 2.120 51 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 51 N C 1.671 177.168 175.510 -0.021 0.000 1.024 51 N CA 1.406 54.448 53.050 -0.012 0.000 0.852 51 N CB -0.423 38.063 38.487 -0.002 0.000 1.003 51 N HN 0.382 nan 8.380 nan 0.000 0.424 52 I N 0.881 121.411 120.570 -0.066 0.000 2.179 52 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 52 I C 1.882 177.955 176.117 -0.073 0.000 1.088 52 I CA 0.927 62.153 61.300 -0.124 0.000 1.357 52 I CB -0.220 37.642 38.000 -0.230 0.000 1.051 52 I HN 0.044 nan 8.210 nan 0.000 0.409 53 L N -0.076 121.098 121.223 -0.083 0.000 2.376 53 L HA -0.159 4.181 4.340 -0.001 0.000 0.219 53 L C 2.229 179.131 176.870 0.053 0.000 1.133 53 L CA 0.896 55.736 54.840 -0.000 0.000 0.816 53 L CB -0.456 41.572 42.059 -0.052 0.000 0.933 53 L HN 0.321 nan 8.230 nan 0.000 0.449 54 Q N -0.810 119.010 119.800 0.032 0.000 2.432 54 Q HA 0.010 4.349 4.340 -0.001 0.000 0.205 54 Q C 0.374 176.410 176.000 0.060 0.000 0.945 54 Q CA 0.213 56.037 55.803 0.034 0.000 0.924 54 Q CB 0.080 28.828 28.738 0.017 0.000 1.016 54 Q HN 0.334 nan 8.270 nan 0.000 0.503 55 T N 2.796 117.420 114.554 0.116 0.000 2.867 55 T HA -0.003 4.346 4.350 -0.001 0.000 0.297 55 T C -1.817 172.953 174.700 0.117 0.000 0.989 55 T CA -1.036 61.164 62.100 0.167 0.000 1.159 55 T CB 0.823 69.874 68.868 0.306 0.000 0.928 55 T HN 0.033 nan 8.240 nan 0.000 0.538 56 P HA -0.195 nan 4.420 nan 0.000 0.216 56 P C 1.711 178.924 177.300 -0.145 0.000 1.154 56 P CA 1.067 64.138 63.100 -0.049 0.000 0.865 56 P CB 0.104 31.772 31.700 -0.053 0.000 0.789 57 Q N -1.921 117.724 119.800 -0.259 0.000 2.403 57 Q HA 0.025 4.364 4.340 -0.001 0.000 0.203 57 Q C 0.969 176.535 176.000 -0.723 0.000 0.932 57 Q CA 0.939 56.442 55.803 -0.499 0.000 0.945 57 Q CB -0.580 27.832 28.738 -0.543 0.000 1.045 57 Q HN 0.270 nan 8.270 nan 0.000 0.511 58 F N 1.132 121.050 119.950 -0.053 0.000 2.731 58 F HA 0.195 4.722 4.527 -0.001 0.000 0.298 58 F C 2.054 177.807 175.800 -0.078 0.000 1.106 58 F CA 0.525 58.536 58.000 0.018 0.000 1.329 58 F CB 0.005 39.059 39.000 0.090 0.000 1.100 58 F HN -0.049 nan 8.300 nan 0.000 0.592 59 T N 1.120 115.662 114.554 -0.019 0.000 2.737 59 T HA -0.267 4.083 4.350 -0.001 0.000 0.269 59 T C 1.967 176.611 174.700 -0.094 0.000 1.040 59 T CA 1.838 63.918 62.100 -0.033 0.000 1.142 59 T CB -0.418 68.423 68.868 -0.044 0.000 0.861 59 T HN 0.429 nan 8.240 nan 0.000 0.456 60 K N 0.417 120.653 120.400 -0.273 0.000 2.360 60 K HA -0.122 4.197 4.320 -0.001 0.000 0.201 60 K C 1.018 177.461 176.600 -0.262 0.000 1.046 60 K CA 1.345 57.430 56.287 -0.338 0.000 0.945 60 K CB -0.353 31.840 32.500 -0.511 0.000 0.750 60 K HN 0.358 nan 8.250 nan 0.000 0.464 61 Y N 1.503 121.847 120.300 0.073 0.000 2.457 61 Y HA 0.168 4.718 4.550 -0.001 0.000 0.263 61 Y C 1.942 178.013 175.900 0.284 0.000 1.164 61 Y CA -0.185 58.020 58.100 0.174 0.000 1.274 61 Y CB 0.056 38.664 38.460 0.247 0.000 1.097 61 Y HN 0.038 nan 8.280 nan 0.000 0.523 62 T N 0.533 115.248 114.554 0.268 0.000 2.684 62 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 62 T C 2.120 176.960 174.700 0.234 0.000 1.036 62 T CA 1.419 63.652 62.100 0.222 0.000 1.148 62 T CB -0.369 68.567 68.868 0.112 0.000 0.863 62 T HN 0.288 nan 8.240 nan 0.000 0.436 63 L N -0.847 120.486 121.223 0.184 0.000 2.017 63 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 63 L C 2.467 179.431 176.870 0.157 0.000 1.073 63 L CA 1.705 56.629 54.840 0.140 0.000 0.745 63 L CB -0.485 41.638 42.059 0.106 0.000 0.894 63 L HN 0.472 nan 8.230 nan 0.000 0.432 64 W N 0.413 121.711 121.300 -0.003 0.000 2.355 64 W HA -0.291 4.369 4.660 -0.000 0.000 0.309 64 W C 2.426 178.925 176.519 -0.033 0.000 1.206 64 W CA 1.363 58.640 57.345 -0.113 0.000 1.284 64 W CB -0.501 28.825 29.460 -0.223 0.000 1.145 64 W HN 0.053 nan 8.180 nan 0.000 0.502 65 F N 0.781 120.762 119.950 0.052 0.000 2.102 65 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 65 F C 2.187 177.814 175.800 -0.288 0.000 1.105 65 F CA 2.287 60.126 58.000 -0.269 0.000 1.239 65 F CB -0.372 38.668 39.000 0.067 0.000 0.991 65 F HN -0.202 nan 8.300 nan 0.000 0.474 66 M N -0.463 119.176 119.600 0.064 0.000 2.388 66 M HA 0.011 4.491 4.480 -0.001 0.000 0.265 66 M C 1.864 178.099 176.300 -0.108 0.000 1.088 66 M CA 1.687 56.985 55.300 -0.004 0.000 1.134 66 M CB -1.430 31.230 32.600 0.100 0.000 1.384 66 M HN 0.388 nan 8.290 nan 0.000 0.447 67 T N -4.576 109.914 114.554 -0.108 0.000 3.087 67 T HA 0.179 4.528 4.350 -0.001 0.000 0.283 67 T C 0.392 175.040 174.700 -0.087 0.000 0.956 67 T CA -0.146 61.908 62.100 -0.076 0.000 0.894 67 T CB 0.055 68.918 68.868 -0.009 0.000 1.160 67 T HN 0.300 nan 8.240 nan 0.000 0.532 68 N N 1.979 120.563 118.700 -0.193 0.000 2.741 68 N HA -0.139 4.601 4.740 -0.001 0.000 0.250 68 N C -0.670 174.931 175.510 0.152 0.000 1.115 68 N CA 0.946 53.927 53.050 -0.116 0.000 0.724 68 N CB -1.232 37.232 38.487 -0.040 0.000 1.090 68 N HN 0.709 nan 8.380 nan 0.000 0.558 69 Q N 0.002 119.862 119.800 0.099 0.000 2.433 69 Q HA 0.780 5.120 4.340 -0.001 0.000 0.279 69 Q C 0.405 176.476 176.000 0.118 0.000 1.105 69 Q CA -0.821 55.089 55.803 0.179 0.000 0.815 69 Q CB 2.639 31.451 28.738 0.124 0.000 1.403 69 Q HN 0.418 nan 8.270 nan 0.000 0.435 70 I N -2.896 117.765 120.570 0.152 0.000 3.108 70 I HA 0.930 5.099 4.170 -0.001 0.000 0.312 70 I C -0.987 175.188 176.117 0.097 0.000 1.095 70 I CA -1.203 60.156 61.300 0.098 0.000 1.000 70 I CB 2.444 40.488 38.000 0.074 0.000 1.229 70 I HN 0.581 nan 8.210 nan 0.000 0.454 71 A N 3.046 125.905 122.820 0.065 0.000 3.277 71 A HA 0.537 4.856 4.320 -0.001 0.000 0.281 71 A C -2.380 175.222 177.584 0.030 0.000 1.179 71 A CA -0.835 51.232 52.037 0.049 0.000 0.879 71 A CB -0.093 18.932 19.000 0.042 0.000 1.374 71 A HN 0.606 nan 8.150 nan 0.000 0.590 72 P HA -0.179 nan 4.420 nan 0.000 0.220 72 P C 1.353 178.655 177.300 0.004 0.000 1.148 72 P CA 1.405 64.513 63.100 0.013 0.000 0.803 72 P CB 0.204 31.918 31.700 0.023 0.000 0.782 73 E N 0.251 120.458 120.200 0.011 0.000 2.267 73 E HA -0.115 4.234 4.350 -0.001 0.000 0.197 73 E C 0.917 177.515 176.600 -0.002 0.000 0.998 73 E CA 1.241 57.644 56.400 0.005 0.000 0.830 73 E CB -0.984 28.722 29.700 0.011 0.000 0.751 73 E HN 0.144 nan 8.360 nan 0.000 0.491 74 S N -0.531 115.168 115.700 -0.002 0.000 2.593 74 S HA 0.403 4.872 4.470 -0.001 0.000 0.236 74 S C 1.049 175.635 174.600 -0.023 0.000 0.991 74 S CA 0.214 58.408 58.200 -0.009 0.000 0.963 74 S CB 0.844 64.043 63.200 -0.002 0.000 0.865 74 S HN 0.611 nan 8.310 nan 0.000 0.488 75 G N 1.557 110.339 108.800 -0.030 0.000 2.179 75 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.260 75 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.260 75 G C -0.131 174.726 174.900 -0.070 0.000 0.977 75 G CA -0.323 44.742 45.100 -0.058 0.000 0.641 75 G HN 0.418 nan 8.290 nan 0.000 0.533 76 Q N 0.578 120.357 119.800 -0.035 0.000 2.337 76 Q HA 0.611 4.951 4.340 -0.001 0.000 0.255 76 Q C 0.871 176.867 176.000 -0.007 0.000 0.997 76 Q CA 0.105 55.898 55.803 -0.017 0.000 0.925 76 Q CB 1.002 29.753 28.738 0.022 0.000 1.212 76 Q HN 0.901 nan 8.270 nan 0.000 0.436 77 I N -1.728 118.828 120.570 -0.023 0.000 3.322 77 I HA 0.913 5.083 4.170 -0.001 0.000 0.313 77 I C -0.753 175.324 176.117 -0.067 0.000 1.129 77 I CA -1.538 59.743 61.300 -0.031 0.000 0.963 77 I CB 1.972 39.950 38.000 -0.036 0.000 1.273 77 I HN 0.346 nan 8.210 nan 0.000 0.473 78 A N 1.647 124.290 122.820 -0.295 0.000 2.295 78 A HA 0.843 5.162 4.320 -0.001 0.000 0.318 78 A C -2.652 174.567 177.584 -0.607 0.000 1.134 78 A CA -1.777 49.723 52.037 -0.894 0.000 0.827 78 A CB 0.045 18.410 19.000 -1.058 0.000 1.136 78 A HN 0.573 nan 8.150 nan 0.000 0.493 79 P HA 0.205 nan 4.420 nan 0.000 0.268 79 P C 0.779 177.821 177.300 -0.430 0.000 1.204 79 P CA 0.540 63.178 63.100 -0.770 0.000 0.768 79 P CB 0.933 32.039 31.700 -0.990 0.000 0.842 80 A N 3.929 126.610 122.820 -0.232 0.000 1.948 80 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 80 A C 1.834 179.269 177.584 -0.247 0.000 1.177 80 A CA 1.621 53.570 52.037 -0.146 0.000 0.636 80 A CB -1.399 17.564 19.000 -0.062 0.000 0.815 80 A HN 0.581 nan 8.150 nan 0.000 0.449 81 L N -1.044 120.000 121.223 -0.298 0.000 2.551 81 L HA -0.053 4.286 4.340 -0.001 0.000 0.228 81 L C 2.707 179.220 176.870 -0.596 0.000 1.153 81 L CA 0.502 55.083 54.840 -0.433 0.000 0.851 81 L CB -0.386 41.562 42.059 -0.184 0.000 0.959 81 L HN 0.443 nan 8.230 nan 0.000 0.451 82 A N -1.790 120.795 122.820 -0.392 0.000 2.067 82 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 82 A C 0.795 178.356 177.584 -0.038 0.000 1.156 82 A CA 0.256 52.203 52.037 -0.152 0.000 0.683 82 A CB -0.333 18.629 19.000 -0.063 0.000 0.808 82 A HN 0.581 nan 8.150 nan 0.000 0.455 83 H N -2.729 116.385 119.070 0.074 0.000 2.770 83 H HA -0.185 4.370 4.556 -0.001 0.000 0.309 83 H C -0.129 175.280 175.328 0.136 0.000 1.206 83 H CA 0.803 56.901 56.048 0.083 0.000 1.147 83 H CB -2.299 27.498 29.762 0.059 0.000 1.422 83 H HN 0.544 nan 8.280 nan 0.000 0.420 84 F N 1.373 121.370 119.950 0.079 0.000 2.518 84 F HA 0.378 4.904 4.527 -0.001 0.000 0.359 84 F C 1.506 177.363 175.800 0.095 0.000 1.118 84 F CA 1.635 59.699 58.000 0.108 0.000 1.287 84 F CB 0.486 39.533 39.000 0.078 0.000 1.132 84 F HN 0.579 nan 8.300 nan 0.000 0.587 85 G N 0.000 108.471 108.800 -0.549 0.000 5.446 85 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 85 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 85 G CA 0.000 44.907 45.100 -0.321 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925