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 3mgj_1_A DATA FIRST_RESID 2 DATA SEQUENCE FXREIELRGH IIDSLILPKV FDKILDXGGD YKVLEFEIGK RKTDPSYAKI DATA SEQUENCE LVIGRDERHV DEILNELRDL GAEIPEIEEV ELQPAEKDXV LPEGFY 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.825 175.800 0.042 0.000 0.967 2 F CA 0.000 58.027 58.000 0.046 0.000 1.383 2 F CB 0.000 39.029 39.000 0.048 0.000 1.145 5 E N 3.480 123.674 120.200 -0.009 0.000 2.166 5 E HA 0.468 4.818 4.350 -0.001 0.000 0.275 5 E C -0.681 175.929 176.600 0.018 0.000 0.941 5 E CA -0.740 55.664 56.400 0.007 0.000 0.784 5 E CB 1.172 30.868 29.700 -0.006 0.000 1.115 5 E HN 0.432 nan 8.360 nan 0.000 0.399 6 I N 0.017 120.605 120.570 0.031 0.000 3.067 6 I HA 0.642 4.811 4.170 -0.001 0.000 0.312 6 I C -0.861 175.267 176.117 0.018 0.000 1.073 6 I CA -0.836 60.477 61.300 0.022 0.000 1.016 6 I CB 2.109 40.127 38.000 0.030 0.000 1.227 6 I HN 0.455 nan 8.210 nan 0.000 0.456 7 E N 2.784 122.983 120.200 -0.001 0.000 2.275 7 E HA 0.433 4.783 4.350 -0.001 0.000 0.270 7 E C -1.877 174.716 176.600 -0.011 0.000 0.882 7 E CA -0.763 55.633 56.400 -0.008 0.000 0.758 7 E CB 1.770 31.433 29.700 -0.062 0.000 1.195 7 E HN 0.532 nan 8.360 nan 0.000 0.419 8 L N 3.397 124.618 121.223 -0.003 0.000 2.360 8 L HA 0.583 4.922 4.340 -0.001 0.000 0.271 8 L C 0.132 176.996 176.870 -0.009 0.000 1.057 8 L CA -0.262 54.569 54.840 -0.016 0.000 0.803 8 L CB 1.148 43.188 42.059 -0.031 0.000 1.207 8 L HN 0.658 nan 8.230 nan 0.000 0.445 9 R N 0.049 120.545 120.500 -0.006 0.000 2.604 9 R HA 0.631 4.970 4.340 -0.001 0.000 0.281 9 R C -0.163 176.152 176.300 0.024 0.000 1.020 9 R CA 0.339 56.447 56.100 0.013 0.000 0.899 9 R CB 2.117 32.420 30.300 0.005 0.000 1.205 9 R HN 0.833 nan 8.270 nan 0.000 0.450 10 G N 1.953 110.775 108.800 0.037 0.000 2.436 10 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.205 10 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.205 10 G C -1.206 173.758 174.900 0.106 0.000 1.188 10 G CA -0.599 44.566 45.100 0.109 0.000 1.267 10 G HN 0.609 nan 8.290 nan 0.000 0.536 11 H N 2.186 121.250 119.070 -0.010 0.000 2.508 11 H HA 0.457 5.013 4.556 -0.001 0.000 0.224 11 H C 1.891 177.224 175.328 0.008 0.000 1.723 11 H CA -0.606 55.443 56.048 0.001 0.000 1.251 11 H CB -0.031 29.732 29.762 0.001 0.000 1.627 11 H HN 0.356 nan 8.280 nan 0.000 0.543 12 I N 0.307 120.904 120.570 0.044 0.000 2.208 12 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 12 I C 0.879 177.057 176.117 0.102 0.000 1.097 12 I CA 1.007 62.348 61.300 0.069 0.000 1.363 12 I CB -0.579 37.469 38.000 0.079 0.000 1.051 12 I HN 0.319 nan 8.210 nan 0.000 0.413 13 I N 1.055 121.688 120.570 0.105 0.000 2.396 13 I HA 0.137 4.307 4.170 -0.001 0.000 0.292 13 I C 0.923 177.076 176.117 0.059 0.000 0.999 13 I CA 0.284 61.630 61.300 0.075 0.000 1.310 13 I CB 0.788 38.827 38.000 0.064 0.000 1.404 13 I HN 0.114 nan 8.210 nan 0.000 0.496 14 D N 1.951 122.377 120.400 0.043 0.000 2.981 14 D HA -0.189 4.451 4.640 -0.001 0.000 0.203 14 D C -0.032 176.292 176.300 0.041 0.000 1.049 14 D CA 1.123 55.149 54.000 0.042 0.000 1.003 14 D CB -0.752 40.084 40.800 0.060 0.000 1.085 14 D HN 0.504 nan 8.370 nan 0.000 0.432 15 S N -1.075 114.646 115.700 0.036 0.000 2.722 15 S HA 0.684 5.153 4.470 -0.001 0.000 0.292 15 S C 1.055 175.648 174.600 -0.011 0.000 1.135 15 S CA -0.696 57.514 58.200 0.016 0.000 1.003 15 S CB 1.060 64.272 63.200 0.020 0.000 1.067 15 S HN 0.214 nan 8.310 nan 0.000 0.546 16 L N 2.478 123.685 121.223 -0.027 0.000 2.667 16 L HA 0.244 4.584 4.340 -0.001 0.000 0.232 16 L C 1.629 178.444 176.870 -0.091 0.000 1.138 16 L CA 0.009 54.819 54.840 -0.049 0.000 0.921 16 L CB -0.149 41.889 42.059 -0.036 0.000 1.180 16 L HN 0.611 nan 8.230 nan 0.000 0.487 17 I N 0.698 121.215 120.570 -0.088 0.000 2.151 17 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 17 I C 2.187 178.155 176.117 -0.248 0.000 1.080 17 I CA 1.922 63.147 61.300 -0.125 0.000 1.339 17 I CB -0.091 37.857 38.000 -0.086 0.000 1.039 17 I HN 0.184 nan 8.210 nan 0.000 0.409 18 L N 0.307 121.341 121.223 -0.316 0.000 1.994 18 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 18 L C -0.214 176.065 176.870 -0.985 0.000 1.071 18 L CA 1.545 55.964 54.840 -0.702 0.000 0.745 18 L CB -2.121 39.622 42.059 -0.527 0.000 0.892 18 L HN 0.210 nan 8.230 nan 0.000 0.431 19 P HA -0.132 nan 4.420 nan 0.000 0.222 19 P C 1.296 178.500 177.300 -0.160 0.000 1.147 19 P CA 1.272 64.247 63.100 -0.208 0.000 0.790 19 P CB 0.068 31.733 31.700 -0.058 0.000 0.780 20 K N -0.668 119.616 120.400 -0.194 0.000 2.007 20 K HA -0.042 4.278 4.320 -0.001 0.000 0.206 20 K C 1.974 178.497 176.600 -0.129 0.000 1.047 20 K CA 0.974 57.190 56.287 -0.117 0.000 0.937 20 K CB -0.886 31.556 32.500 -0.097 0.000 0.718 20 K HN -0.098 nan 8.250 nan 0.000 0.438 21 V N 1.427 121.202 119.914 -0.232 0.000 2.252 21 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 21 V C 2.174 178.227 176.094 -0.068 0.000 1.056 21 V CA 1.870 64.062 62.300 -0.180 0.000 1.022 21 V CB -0.552 31.117 31.823 -0.257 0.000 0.641 21 V HN 0.178 nan 8.190 nan 0.000 0.445 22 F N 0.366 120.159 119.950 -0.262 0.000 2.095 22 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 22 F C 2.421 178.171 175.800 -0.084 0.000 1.104 22 F CA 1.415 59.181 58.000 -0.391 0.000 1.232 22 F CB -1.353 37.367 39.000 -0.467 0.000 0.987 22 F HN 0.243 nan 8.300 nan 0.000 0.475 23 D N 0.017 120.507 120.400 0.149 0.000 2.117 23 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 23 D C 2.266 178.622 176.300 0.094 0.000 0.987 23 D CA 1.194 55.264 54.000 0.116 0.000 0.829 23 D CB -0.185 40.656 40.800 0.067 0.000 0.961 23 D HN 0.083 nan 8.370 nan 0.000 0.460 24 K N 0.696 121.134 120.400 0.063 0.000 2.001 24 K HA -0.015 4.304 4.320 -0.001 0.000 0.208 24 K C 2.158 178.805 176.600 0.077 0.000 1.048 24 K CA 0.661 56.979 56.287 0.052 0.000 0.932 24 K CB -0.492 32.022 32.500 0.022 0.000 0.715 24 K HN 0.102 nan 8.250 nan 0.000 0.437 25 I N 0.712 121.342 120.570 0.100 0.000 2.087 25 I HA -0.396 3.774 4.170 -0.001 0.000 0.240 25 I C 2.199 178.412 176.117 0.160 0.000 1.054 25 I CA 1.639 63.022 61.300 0.138 0.000 1.311 25 I CB -0.597 37.527 38.000 0.206 0.000 1.024 25 I HN 0.117 nan 8.210 nan 0.000 0.402 26 L N 0.060 121.397 121.223 0.191 0.000 1.970 26 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 26 L C 1.131 178.072 176.870 0.119 0.000 1.071 26 L CA 1.003 55.940 54.840 0.162 0.000 0.751 26 L CB -0.921 41.243 42.059 0.175 0.000 0.889 26 L HN 0.254 nan 8.230 nan 0.000 0.432 30 G N -0.596 108.314 108.800 0.183 0.000 2.531 30 G HA2 0.568 4.528 3.960 -0.001 0.000 0.313 30 G HA3 0.568 4.528 3.960 -0.001 0.000 0.313 30 G C -1.426 173.548 174.900 0.122 0.000 1.238 30 G CA -0.221 44.973 45.100 0.157 0.000 0.994 30 G HN 0.028 nan 8.290 nan 0.000 0.493 31 D N -1.584 118.871 120.400 0.090 0.000 2.477 31 D HA 0.545 5.184 4.640 -0.001 0.000 0.234 31 D C -1.319 175.018 176.300 0.062 0.000 1.048 31 D CA -0.230 53.778 54.000 0.014 0.000 0.959 31 D CB 2.485 43.231 40.800 -0.091 0.000 1.408 31 D HN 0.352 nan 8.370 nan 0.000 0.496 32 Y N -0.807 119.470 120.300 -0.038 0.000 2.605 32 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 32 Y C -1.178 174.667 175.900 -0.091 0.000 1.036 32 Y CA -1.167 56.908 58.100 -0.040 0.000 1.065 32 Y CB 1.450 39.898 38.460 -0.021 0.000 1.288 32 Y HN 0.144 nan 8.280 nan 0.000 0.481 33 K N 1.233 121.687 120.400 0.090 0.000 2.553 33 K HA 0.594 4.913 4.320 -0.001 0.000 0.250 33 K C -2.236 174.455 176.600 0.152 0.000 0.953 33 K CA -0.631 55.668 56.287 0.020 0.000 0.800 33 K CB 1.975 34.444 32.500 -0.051 0.000 1.243 33 K HN 0.718 nan 8.250 nan 0.000 0.435 34 V N 6.896 126.918 119.914 0.180 0.000 2.479 34 V HA 0.091 4.211 4.120 -0.001 0.000 0.281 34 V C 1.132 177.308 176.094 0.137 0.000 1.031 34 V CA -0.012 62.411 62.300 0.205 0.000 1.038 34 V CB 0.556 32.532 31.823 0.256 0.000 0.981 34 V HN 0.832 nan 8.190 nan 0.000 0.478 35 L N 3.100 124.402 121.223 0.132 0.000 2.200 35 L HA 0.308 4.648 4.340 -0.001 0.000 0.200 35 L C 0.902 177.839 176.870 0.111 0.000 1.072 35 L CA 0.877 55.773 54.840 0.095 0.000 0.787 35 L CB 0.214 42.318 42.059 0.076 0.000 0.957 35 L HN 0.646 nan 8.230 nan 0.000 0.459 36 E N -1.126 119.163 120.200 0.148 0.000 2.393 36 E HA 0.438 4.788 4.350 -0.001 0.000 0.273 36 E C -1.743 174.973 176.600 0.193 0.000 0.918 36 E CA -0.653 55.842 56.400 0.158 0.000 0.773 36 E CB 3.076 32.883 29.700 0.178 0.000 1.275 36 E HN -0.175 nan 8.360 nan 0.000 0.451 37 F N 1.341 121.267 119.950 -0.040 0.000 2.689 37 F HA 0.292 4.818 4.527 -0.001 0.000 0.332 37 F C -1.299 174.337 175.800 -0.274 0.000 1.209 37 F CA -0.438 57.486 58.000 -0.128 0.000 1.028 37 F CB 1.763 40.730 39.000 -0.056 0.000 1.291 37 F HN 0.330 nan 8.300 nan 0.000 0.500 38 E N 4.834 124.644 120.200 -0.649 0.000 2.191 38 E HA 0.570 4.920 4.350 -0.001 0.000 0.263 38 E C -1.326 175.030 176.600 -0.407 0.000 0.881 38 E CA -0.499 55.558 56.400 -0.571 0.000 0.757 38 E CB 1.403 30.434 29.700 -1.114 0.000 1.147 38 E HN 0.480 nan 8.360 nan 0.000 0.414 39 I N 2.582 123.088 120.570 -0.106 0.000 2.440 39 I HA 0.380 4.550 4.170 -0.001 0.000 0.294 39 I C 1.024 177.097 176.117 -0.073 0.000 0.995 39 I CA 0.055 61.326 61.300 -0.047 0.000 1.306 39 I CB 1.661 39.683 38.000 0.038 0.000 1.407 39 I HN 0.552 nan 8.210 nan 0.000 0.501 40 G N 3.518 112.277 108.800 -0.068 0.000 2.606 40 G HA2 0.153 4.112 3.960 -0.001 0.000 0.252 40 G HA3 0.153 4.112 3.960 -0.001 0.000 0.252 40 G C 0.721 175.605 174.900 -0.027 0.000 1.206 40 G CA -0.418 44.656 45.100 -0.043 0.000 0.861 40 G HN 0.786 nan 8.290 nan 0.000 0.561 41 K N -0.497 119.895 120.400 -0.014 0.000 2.147 41 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 41 K C 0.487 177.082 176.600 -0.008 0.000 1.049 41 K CA 0.846 57.128 56.287 -0.008 0.000 0.936 41 K CB 0.058 32.557 32.500 -0.001 0.000 0.722 41 K HN 0.282 nan 8.250 nan 0.000 0.446 42 R N 0.330 120.825 120.500 -0.009 0.000 2.744 42 R HA 0.092 4.432 4.340 -0.001 0.000 0.279 42 R C 0.207 176.498 176.300 -0.016 0.000 0.977 42 R CA -0.498 55.599 56.100 -0.006 0.000 0.906 42 R CB 1.380 31.683 30.300 0.004 0.000 1.197 42 R HN 0.153 nan 8.270 nan 0.000 0.463 43 K N -0.596 119.795 120.400 -0.015 0.000 2.520 43 K HA -0.136 4.183 4.320 -0.001 0.000 0.197 43 K C 1.044 177.635 176.600 -0.015 0.000 1.043 43 K CA 1.853 58.118 56.287 -0.036 0.000 0.944 43 K CB 0.095 32.591 32.500 -0.007 0.000 0.770 43 K HN 0.416 nan 8.250 nan 0.000 0.480 44 T N 0.161 114.732 114.554 0.029 0.000 3.057 44 T HA 0.007 4.357 4.350 -0.001 0.000 0.254 44 T C 0.006 174.753 174.700 0.078 0.000 1.094 44 T CA -0.100 62.052 62.100 0.086 0.000 1.088 44 T CB 0.006 68.910 68.868 0.061 0.000 0.934 44 T HN 0.259 nan 8.240 nan 0.000 0.497 45 D N 2.358 122.768 120.400 0.017 0.000 2.387 45 D HA 0.394 5.034 4.640 -0.001 0.000 0.251 45 D C -2.518 173.760 176.300 -0.037 0.000 1.141 45 D CA -1.789 52.217 54.000 0.010 0.000 0.987 45 D CB 0.920 41.721 40.800 0.001 0.000 1.116 45 D HN 0.196 nan 8.370 nan 0.000 0.491 46 P HA 0.284 nan 4.420 nan 0.000 0.288 46 P C -0.762 176.503 177.300 -0.059 0.000 1.267 46 P CA -0.443 62.643 63.100 -0.024 0.000 0.815 46 P CB 1.074 32.798 31.700 0.041 0.000 0.989 47 S N 1.506 117.136 115.700 -0.117 0.000 2.730 47 S HA 0.716 5.186 4.470 -0.001 0.000 0.284 47 S C -0.665 173.834 174.600 -0.169 0.000 1.153 47 S CA -0.320 57.764 58.200 -0.194 0.000 0.995 47 S CB 0.352 63.413 63.200 -0.232 0.000 1.058 47 S HN 0.550 nan 8.310 nan 0.000 0.552 48 Y N -1.762 118.315 120.300 -0.371 0.000 2.562 48 Y HA 0.828 5.377 4.550 -0.001 0.000 0.345 48 Y C -1.013 174.546 175.900 -0.568 0.000 1.045 48 Y CA -1.734 56.152 58.100 -0.357 0.000 1.028 48 Y CB 0.754 39.098 38.460 -0.194 0.000 1.297 48 Y HN 0.733 nan 8.280 nan 0.000 0.463 49 A N 3.358 126.087 122.820 -0.153 0.000 2.356 49 A HA 0.729 5.048 4.320 -0.001 0.000 0.310 49 A C -1.318 176.326 177.584 0.101 0.000 1.075 49 A CA -1.191 50.766 52.037 -0.133 0.000 0.746 49 A CB 1.216 20.140 19.000 -0.126 0.000 1.221 49 A HN 0.713 nan 8.150 nan 0.000 0.443 50 K N 1.871 122.363 120.400 0.154 0.000 2.213 50 K HA 0.655 4.975 4.320 -0.001 0.000 0.270 50 K C -1.319 175.362 176.600 0.136 0.000 1.002 50 K CA -0.058 56.302 56.287 0.123 0.000 0.868 50 K CB 1.594 34.162 32.500 0.113 0.000 1.093 50 K HN 0.624 nan 8.250 nan 0.000 0.454 51 I N 3.567 124.212 120.570 0.124 0.000 2.498 51 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 51 I C -0.939 175.249 176.117 0.119 0.000 1.032 51 I CA -1.122 60.274 61.300 0.161 0.000 1.073 51 I CB 1.730 39.852 38.000 0.203 0.000 1.251 51 I HN 0.344 nan 8.210 nan 0.000 0.426 52 L N 7.745 129.034 121.223 0.111 0.000 2.305 52 L HA 0.509 4.849 4.340 -0.001 0.000 0.281 52 L C -0.620 176.311 176.870 0.101 0.000 1.085 52 L CA -0.061 54.820 54.840 0.069 0.000 0.813 52 L CB 1.270 43.345 42.059 0.028 0.000 1.157 52 L HN 0.317 nan 8.230 nan 0.000 0.436 53 V N 6.679 126.641 119.914 0.081 0.000 2.459 53 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 53 V C -0.038 176.100 176.094 0.074 0.000 1.029 53 V CA -0.460 61.904 62.300 0.107 0.000 0.874 53 V CB 1.587 33.472 31.823 0.104 0.000 0.985 53 V HN 0.580 nan 8.190 nan 0.000 0.438 54 I N 3.679 124.301 120.570 0.086 0.000 2.466 54 I HA 0.787 4.956 4.170 -0.001 0.000 0.289 54 I C 0.484 176.674 176.117 0.122 0.000 1.026 54 I CA -0.253 61.091 61.300 0.073 0.000 1.078 54 I CB 2.018 40.037 38.000 0.030 0.000 1.249 54 I HN 0.736 nan 8.210 nan 0.000 0.429 55 G N 3.994 112.894 108.800 0.168 0.000 3.015 55 G HA2 0.453 4.413 3.960 -0.001 0.000 0.281 55 G HA3 0.453 4.413 3.960 -0.001 0.000 0.281 55 G C 0.417 175.439 174.900 0.204 0.000 1.386 55 G CA -0.765 44.474 45.100 0.231 0.000 0.959 55 G HN 0.733 nan 8.290 nan 0.000 0.522 56 R N -1.029 119.584 120.500 0.188 0.000 2.148 56 R HA 0.170 4.510 4.340 -0.001 0.000 0.223 56 R C -0.237 176.139 176.300 0.126 0.000 1.088 56 R CA 1.423 57.586 56.100 0.105 0.000 0.985 56 R CB -0.342 29.963 30.300 0.009 0.000 0.880 56 R HN 0.528 nan 8.270 nan 0.000 0.451 57 D N -1.922 118.581 120.400 0.172 0.000 2.710 57 D HA -0.023 4.616 4.640 -0.001 0.000 0.276 57 D C -0.250 176.098 176.300 0.081 0.000 1.267 57 D CA -0.846 53.234 54.000 0.132 0.000 0.772 57 D CB 0.686 41.519 40.800 0.054 0.000 1.299 57 D HN -0.041 nan 8.370 nan 0.000 0.421 58 E N -0.086 119.994 120.200 -0.199 0.000 2.077 58 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 58 E C 1.783 178.248 176.600 -0.225 0.000 0.989 58 E CA 1.004 57.053 56.400 -0.584 0.000 0.800 58 E CB 0.124 29.103 29.700 -1.202 0.000 0.746 58 E HN 0.442 nan 8.360 nan 0.000 0.452 59 R N -0.420 120.003 120.500 -0.129 0.000 2.136 59 R HA -0.287 4.052 4.340 -0.001 0.000 0.242 59 R C 2.500 178.817 176.300 0.028 0.000 1.131 59 R CA 2.388 58.464 56.100 -0.041 0.000 0.937 59 R CB -0.526 29.771 30.300 -0.005 0.000 0.863 59 R HN 0.306 nan 8.270 nan 0.000 0.435 60 H N -0.460 118.600 119.070 -0.016 0.000 2.357 60 H HA -0.035 4.521 4.556 -0.001 0.000 0.301 60 H C 1.899 177.253 175.328 0.044 0.000 1.082 60 H CA 1.907 57.966 56.048 0.018 0.000 1.342 60 H CB -0.158 29.622 29.762 0.030 0.000 1.389 60 H HN 0.072 nan 8.280 nan 0.000 0.511 61 V N 0.977 120.919 119.914 0.048 0.000 2.392 61 V HA -0.264 3.856 4.120 -0.001 0.000 0.249 61 V C 1.879 177.976 176.094 0.005 0.000 1.059 61 V CA 2.139 64.468 62.300 0.048 0.000 1.051 61 V CB -0.401 31.574 31.823 0.253 0.000 0.658 61 V HN 0.558 nan 8.190 nan 0.000 0.455 62 D N -0.421 119.976 120.400 -0.005 0.000 2.178 62 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 62 D C 2.177 178.453 176.300 -0.039 0.000 0.980 62 D CA 1.072 55.064 54.000 -0.013 0.000 0.842 62 D CB -0.059 40.721 40.800 -0.033 0.000 0.948 62 D HN 0.557 nan 8.370 nan 0.000 0.472 63 E N 0.284 120.437 120.200 -0.079 0.000 2.077 63 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 63 E C 2.367 178.905 176.600 -0.103 0.000 0.989 63 E CA 0.529 56.873 56.400 -0.093 0.000 0.800 63 E CB 0.042 29.659 29.700 -0.138 0.000 0.746 63 E HN 0.305 nan 8.360 nan 0.000 0.452 64 I N 1.000 121.479 120.570 -0.151 0.000 2.163 64 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 64 I C 2.421 178.518 176.117 -0.033 0.000 1.081 64 I CA 0.892 62.133 61.300 -0.098 0.000 1.353 64 I CB -0.329 37.613 38.000 -0.096 0.000 1.054 64 I HN 0.141 nan 8.210 nan 0.000 0.407 65 L N 0.595 121.810 121.223 -0.013 0.000 2.081 65 L HA -0.282 4.058 4.340 -0.001 0.000 0.212 65 L C 2.116 178.985 176.870 -0.001 0.000 1.080 65 L CA 1.957 56.802 54.840 0.008 0.000 0.754 65 L CB -1.030 41.047 42.059 0.029 0.000 0.893 65 L HN 0.426 nan 8.230 nan 0.000 0.433 66 N N -0.781 117.912 118.700 -0.011 0.000 2.142 66 N HA -0.163 4.577 4.740 -0.001 0.000 0.186 66 N C 1.736 177.239 175.510 -0.011 0.000 1.023 66 N CA 0.599 53.642 53.050 -0.010 0.000 0.852 66 N CB 0.062 38.542 38.487 -0.012 0.000 0.998 66 N HN 0.299 nan 8.380 nan 0.000 0.424 67 E N 0.874 121.065 120.200 -0.016 0.000 2.085 67 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 67 E C 1.881 178.474 176.600 -0.011 0.000 0.994 67 E CA 0.898 57.290 56.400 -0.012 0.000 0.801 67 E CB -0.164 29.528 29.700 -0.014 0.000 0.743 67 E HN 0.264 nan 8.360 nan 0.000 0.453 68 L N 0.779 121.997 121.223 -0.009 0.000 2.141 68 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 68 L C 2.421 179.285 176.870 -0.011 0.000 1.094 68 L CA 1.243 56.077 54.840 -0.010 0.000 0.763 68 L CB -0.758 41.301 42.059 -0.000 0.000 0.908 68 L HN 0.058 nan 8.230 nan 0.000 0.437 69 R N -0.398 120.097 120.500 -0.008 0.000 2.115 69 R HA -0.133 4.207 4.340 -0.001 0.000 0.230 69 R C 1.426 177.720 176.300 -0.010 0.000 1.111 69 R CA 1.341 57.437 56.100 -0.008 0.000 0.976 69 R CB 0.035 30.332 30.300 -0.005 0.000 0.870 69 R HN 0.305 nan 8.270 nan 0.000 0.445 70 D N 0.749 121.143 120.400 -0.011 0.000 2.194 70 D HA -0.109 4.530 4.640 -0.001 0.000 0.204 70 D C 1.882 178.174 176.300 -0.013 0.000 0.964 70 D CA 0.380 54.373 54.000 -0.011 0.000 0.846 70 D CB -0.063 40.731 40.800 -0.009 0.000 0.962 70 D HN 0.210 nan 8.370 nan 0.000 0.490 71 L N 0.693 121.906 121.223 -0.016 0.000 2.012 71 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 71 L C 2.170 179.026 176.870 -0.023 0.000 1.073 71 L CA 1.771 56.598 54.840 -0.022 0.000 0.748 71 L CB -0.529 41.513 42.059 -0.028 0.000 0.891 71 L HN 0.094 nan 8.230 nan 0.000 0.431 72 G N -1.456 107.331 108.800 -0.021 0.000 2.448 72 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 72 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 72 G C 1.610 176.500 174.900 -0.017 0.000 1.135 72 G CA 0.627 45.715 45.100 -0.020 0.000 0.784 72 G HN 0.540 nan 8.290 nan 0.000 0.543 73 A N 0.880 123.691 122.820 -0.015 0.000 1.968 73 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 73 A C 2.079 179.654 177.584 -0.014 0.000 1.169 73 A CA 1.979 54.008 52.037 -0.013 0.000 0.638 73 A CB -0.266 18.727 19.000 -0.011 0.000 0.812 73 A HN 0.469 nan 8.150 nan 0.000 0.446 74 E N -0.060 120.131 120.200 -0.015 0.000 2.008 74 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 74 E C -0.052 176.537 176.600 -0.018 0.000 0.986 74 E CA 0.505 56.896 56.400 -0.016 0.000 0.807 74 E CB -0.370 29.321 29.700 -0.015 0.000 0.766 74 E HN 0.359 nan 8.360 nan 0.000 0.450 75 I N 2.799 123.357 120.570 -0.020 0.000 2.664 75 I HA 0.006 4.175 4.170 -0.001 0.000 0.284 75 I C -1.840 174.264 176.117 -0.022 0.000 1.154 75 I CA -1.306 59.981 61.300 -0.022 0.000 1.402 75 I CB 0.809 38.795 38.000 -0.023 0.000 1.395 75 I HN 0.203 nan 8.210 nan 0.000 0.545 76 P HA -0.078 nan 4.420 nan 0.000 0.220 76 P C 1.063 178.341 177.300 -0.036 0.000 1.152 76 P CA 0.830 63.913 63.100 -0.030 0.000 0.812 76 P CB 0.282 31.961 31.700 -0.035 0.000 0.792 77 E N -0.217 119.958 120.200 -0.043 0.000 2.418 77 E HA 0.008 4.357 4.350 -0.001 0.000 0.197 77 E C 0.996 177.598 176.600 0.003 0.000 1.026 77 E CA 0.429 56.796 56.400 -0.055 0.000 0.862 77 E CB -0.217 29.432 29.700 -0.086 0.000 0.799 77 E HN 0.415 nan 8.360 nan 0.000 0.518 78 I N -1.825 118.746 120.570 0.002 0.000 2.769 78 I HA 0.343 4.512 4.170 -0.001 0.000 0.298 78 I C -0.702 175.414 176.117 -0.002 0.000 1.128 78 I CA -0.933 60.373 61.300 0.011 0.000 1.031 78 I CB 2.346 40.350 38.000 0.007 0.000 1.235 78 I HN -0.267 nan 8.210 nan 0.000 0.423 79 E N 3.908 124.107 120.200 -0.001 0.000 2.212 79 E HA 0.471 4.821 4.350 -0.001 0.000 0.268 79 E C -1.336 175.256 176.600 -0.013 0.000 0.902 79 E CA -0.762 55.632 56.400 -0.009 0.000 0.779 79 E CB 2.609 32.303 29.700 -0.009 0.000 1.172 79 E HN 0.681 nan 8.360 nan 0.000 0.409 80 E N 2.301 122.492 120.200 -0.016 0.000 2.191 80 E HA 0.434 4.784 4.350 -0.001 0.000 0.274 80 E C -1.071 175.519 176.600 -0.016 0.000 0.948 80 E CA -0.837 55.553 56.400 -0.016 0.000 0.802 80 E CB 2.010 31.701 29.700 -0.015 0.000 1.137 80 E HN 0.504 nan 8.360 nan 0.000 0.397 81 V N 0.153 120.056 119.914 -0.018 0.000 3.147 81 V HA 0.593 4.712 4.120 -0.001 0.000 0.306 81 V C -0.666 175.421 176.094 -0.013 0.000 1.209 81 V CA -0.961 61.328 62.300 -0.018 0.000 1.023 81 V CB 1.765 33.571 31.823 -0.030 0.000 1.059 81 V HN 0.665 nan 8.190 nan 0.000 0.435 82 E N 1.857 122.053 120.200 -0.007 0.000 2.283 82 E HA 0.681 5.031 4.350 -0.001 0.000 0.271 82 E C -1.230 175.366 176.600 -0.008 0.000 1.031 82 E CA -0.741 55.660 56.400 0.002 0.000 0.868 82 E CB 2.088 31.797 29.700 0.016 0.000 1.094 82 E HN 0.622 nan 8.360 nan 0.000 0.401 83 L N 2.087 123.306 121.223 -0.005 0.000 2.313 83 L HA 0.306 4.646 4.340 -0.001 0.000 0.283 83 L C -0.013 176.855 176.870 -0.004 0.000 1.013 83 L CA -0.702 54.129 54.840 -0.015 0.000 0.816 83 L CB 1.552 43.596 42.059 -0.025 0.000 1.236 83 L HN 0.426 nan 8.230 nan 0.000 0.419 84 Q N 4.060 123.858 119.800 -0.004 0.000 2.296 84 Q HA 0.285 4.625 4.340 -0.001 0.000 0.262 84 Q C -2.175 173.821 176.000 -0.006 0.000 0.981 84 Q CA -1.513 54.293 55.803 0.004 0.000 0.905 84 Q CB 1.132 29.874 28.738 0.006 0.000 1.186 84 Q HN 0.338 nan 8.270 nan 0.000 0.399 85 P HA 0.123 nan 4.420 nan 0.000 0.275 85 P C -0.725 176.569 177.300 -0.010 0.000 1.228 85 P CA -0.196 62.893 63.100 -0.018 0.000 0.786 85 P CB 0.907 32.587 31.700 -0.034 0.000 0.927 86 A N 1.200 124.013 122.820 -0.012 0.000 2.258 86 A HA -0.035 4.285 4.320 -0.001 0.000 0.206 86 A C 0.737 178.318 177.584 -0.005 0.000 1.222 86 A CA 0.647 52.680 52.037 -0.007 0.000 0.822 86 A CB -0.861 18.134 19.000 -0.008 0.000 0.804 86 A HN 0.678 nan 8.150 nan 0.000 0.483 87 E N -1.725 118.470 120.200 -0.008 0.000 2.272 87 E HA 0.547 4.897 4.350 -0.001 0.000 0.269 87 E C 0.931 177.534 176.600 0.005 0.000 0.877 87 E CA 0.174 56.571 56.400 -0.004 0.000 0.755 87 E CB 1.454 31.146 29.700 -0.013 0.000 1.192 87 E HN 0.055 nan 8.360 nan 0.000 0.422 88 K N 3.392 123.803 120.400 0.018 0.000 1.991 88 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 88 K C 0.929 177.562 176.600 0.054 0.000 1.045 88 K CA 1.795 58.103 56.287 0.037 0.000 0.937 88 K CB -0.530 31.991 32.500 0.035 0.000 0.720 88 K HN 0.669 nan 8.250 nan 0.000 0.438 92 L N 4.940 126.213 121.223 0.084 0.000 2.362 92 L HA 0.730 5.070 4.340 -0.001 0.000 0.271 92 L C -2.256 174.685 176.870 0.119 0.000 1.002 92 L CA -1.479 53.425 54.840 0.106 0.000 0.818 92 L CB 3.012 45.130 42.059 0.098 0.000 1.298 92 L HN 0.563 nan 8.230 nan 0.000 0.420 93 P HA 0.369 nan 4.420 nan 0.000 0.281 93 P C -1.360 175.988 177.300 0.080 0.000 1.281 93 P CA -0.718 62.429 63.100 0.080 0.000 0.811 93 P CB 0.755 32.481 31.700 0.044 0.000 1.154 94 E N -0.444 119.780 120.200 0.040 0.000 2.259 94 E HA 0.578 4.928 4.350 -0.001 0.000 0.281 94 E C 0.453 177.044 176.600 -0.015 0.000 1.037 94 E CA 0.507 56.925 56.400 0.031 0.000 0.854 94 E CB 0.275 29.987 29.700 0.021 0.000 1.051 94 E HN 0.804 nan 8.360 nan 0.000 0.409 95 G N 1.254 110.051 108.800 -0.004 0.000 2.359 95 G HA2 0.039 3.999 3.960 -0.001 0.000 0.303 95 G HA3 0.039 3.999 3.960 -0.001 0.000 0.303 95 G C -0.387 174.527 174.900 0.022 0.000 1.293 95 G CA -0.531 44.519 45.100 -0.085 0.000 0.964 95 G HN 0.579 nan 8.290 nan 0.000 0.531 96 F N -1.567 118.379 119.950 -0.006 0.000 2.953 96 F HA -0.008 4.519 4.527 -0.000 0.000 0.292 96 F C 1.925 177.718 175.800 -0.012 0.000 0.747 96 F CA 1.945 59.939 58.000 -0.009 0.000 1.222 96 F CB -1.867 37.127 39.000 -0.010 0.000 1.457 96 F HN 2.596 nan 8.300 nan 0.000 0.383 97 Y N 0.000 120.377 120.300 0.128 0.000 2.660 97 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 97 Y CA 0.000 58.145 58.100 0.074 0.000 1.940 97 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 97 Y HN 0.000 nan 8.280 nan 0.000 0.758