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 1iw7_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 E N 0.732 120.903 120.200 -0.048 0.000 2.214 3 E HA 0.534 4.885 4.350 0.001 0.000 0.274 3 E C -2.511 174.041 176.600 -0.080 0.000 0.977 3 E CA -1.821 54.541 56.400 -0.064 0.000 0.827 3 E CB 0.860 30.511 29.700 -0.083 0.000 1.130 3 E HN 0.322 nan 8.360 nan 0.000 0.394 4 P HA -0.047 nan 4.420 nan 0.000 0.263 4 P C 0.114 177.352 177.300 -0.104 0.000 1.175 4 P CA 0.491 63.545 63.100 -0.076 0.000 0.761 4 P CB 0.239 31.898 31.700 -0.068 0.000 0.794 5 G N 3.331 112.077 108.800 -0.090 0.000 2.379 5 G HA2 -0.298 3.662 3.960 0.001 0.000 0.281 5 G HA3 -0.298 3.662 3.960 0.001 0.000 0.281 5 G C 0.922 175.722 174.900 -0.167 0.000 0.855 5 G CA 0.496 45.537 45.100 -0.099 0.000 1.105 5 G HN 0.633 nan 8.290 nan 0.000 0.482 6 I N -0.948 119.492 120.570 -0.217 0.000 2.394 6 I HA -0.060 4.110 4.170 0.001 0.000 0.251 6 I C 2.046 177.869 176.117 -0.491 0.000 1.136 6 I CA 1.964 62.999 61.300 -0.442 0.000 1.425 6 I CB 0.025 37.771 38.000 -0.424 0.000 1.079 6 I HN 0.282 nan 8.210 nan 0.000 0.425 7 D N 0.820 121.128 120.400 -0.154 0.000 2.084 7 D HA -0.180 4.460 4.640 0.001 0.000 0.196 7 D C 2.142 178.457 176.300 0.025 0.000 0.985 7 D CA 1.249 55.276 54.000 0.045 0.000 0.826 7 D CB -0.192 40.648 40.800 0.068 0.000 0.978 7 D HN 0.372 nan 8.370 nan 0.000 0.456 8 K N 0.408 120.789 120.400 -0.031 0.000 2.074 8 K HA -0.139 4.181 4.320 0.001 0.000 0.209 8 K C 2.349 178.931 176.600 -0.030 0.000 1.048 8 K CA 0.758 57.033 56.287 -0.020 0.000 0.926 8 K CB -0.177 32.300 32.500 -0.038 0.000 0.713 8 K HN 0.129 nan 8.250 nan 0.000 0.444 9 L N -0.246 120.907 121.223 -0.115 0.000 1.976 9 L HA -0.163 4.178 4.340 0.001 0.000 0.209 9 L C 2.293 179.145 176.870 -0.031 0.000 1.071 9 L CA 1.451 56.204 54.840 -0.144 0.000 0.746 9 L CB -0.574 41.308 42.059 -0.295 0.000 0.890 9 L HN 0.158 nan 8.230 nan 0.000 0.432 10 F N 0.151 120.069 119.950 -0.054 0.000 2.147 10 F HA -0.286 4.241 4.527 0.000 0.000 0.301 10 F C 2.416 178.205 175.800 -0.017 0.000 1.084 10 F CA 0.776 58.747 58.000 -0.048 0.000 1.268 10 F CB -0.614 38.359 39.000 -0.045 0.000 1.009 10 F HN 0.194 nan 8.300 nan 0.000 0.486 11 G N -0.633 108.287 108.800 0.200 0.000 2.448 11 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 11 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 11 G C 1.465 176.438 174.900 0.121 0.000 1.135 11 G CA 0.256 45.434 45.100 0.129 0.000 0.784 11 G HN 0.263 nan 8.290 nan 0.000 0.543 12 M N 0.677 120.346 119.600 0.115 0.000 2.619 12 M HA 0.129 4.610 4.480 0.001 0.000 0.251 12 M C 0.603 177.075 176.300 0.287 0.000 1.106 12 M CA 0.300 55.696 55.300 0.161 0.000 1.086 12 M CB 0.072 32.736 32.600 0.106 0.000 1.465 12 M HN 0.152 nan 8.290 nan 0.000 0.506 13 V N -3.017 117.025 119.914 0.213 0.000 2.960 13 V HA 0.318 4.439 4.120 0.001 0.000 0.315 13 V C 0.548 176.763 176.094 0.201 0.000 1.087 13 V CA -0.910 61.557 62.300 0.280 0.000 0.982 13 V CB 1.510 33.423 31.823 0.149 0.000 1.039 13 V HN 0.281 nan 8.190 nan 0.000 0.437 14 D N 1.024 121.546 120.400 0.203 0.000 2.234 14 D HA -0.008 4.632 4.640 0.001 0.000 0.205 14 D C 0.922 177.287 176.300 0.108 0.000 0.962 14 D CA 1.113 55.189 54.000 0.128 0.000 0.855 14 D CB 0.636 41.500 40.800 0.107 0.000 0.951 14 D HN 0.627 nan 8.370 nan 0.000 0.500 15 S N -0.489 115.289 115.700 0.130 0.000 2.571 15 S HA 0.247 4.718 4.470 0.001 0.000 0.284 15 S C 0.519 175.181 174.600 0.104 0.000 1.128 15 S CA -0.865 57.412 58.200 0.128 0.000 0.970 15 S CB 2.640 65.940 63.200 0.166 0.000 1.039 15 S HN 0.039 nan 8.310 nan 0.000 0.485 16 K N 3.074 123.480 120.400 0.009 0.000 2.000 16 K HA -0.212 4.108 4.320 0.001 0.000 0.218 16 K C 1.039 177.531 176.600 -0.179 0.000 1.053 16 K CA 2.459 58.626 56.287 -0.201 0.000 0.946 16 K CB -0.597 31.558 32.500 -0.575 0.000 0.723 16 K HN 0.840 nan 8.250 nan 0.000 0.446 17 Y N 0.399 120.714 120.300 0.025 0.000 2.365 17 Y HA -0.236 4.315 4.550 0.001 0.000 0.287 17 Y C 2.585 178.511 175.900 0.043 0.000 1.162 17 Y CA 1.727 59.848 58.100 0.036 0.000 1.260 17 Y CB -0.360 38.113 38.460 0.020 0.000 0.976 17 Y HN 0.242 nan 8.280 nan 0.000 0.548 18 R N 0.359 120.958 120.500 0.165 0.000 2.073 18 R HA -0.145 4.195 4.340 0.001 0.000 0.229 18 R C 2.156 178.475 176.300 0.032 0.000 1.120 18 R CA 1.101 57.274 56.100 0.122 0.000 0.967 18 R CB -0.446 29.950 30.300 0.160 0.000 0.862 18 R HN 0.374 nan 8.270 nan 0.000 0.436 19 L N 0.981 122.200 121.223 -0.007 0.000 2.079 19 L HA -0.141 4.199 4.340 0.001 0.000 0.210 19 L C 1.815 178.639 176.870 -0.077 0.000 1.081 19 L CA 2.123 56.902 54.840 -0.102 0.000 0.752 19 L CB -0.878 41.164 42.059 -0.027 0.000 0.896 19 L HN 0.146 nan 8.230 nan 0.000 0.433 20 T N -0.978 113.565 114.554 -0.018 0.000 2.788 20 T HA -0.128 4.222 4.350 0.001 0.000 0.268 20 T C 1.942 176.642 174.700 0.001 0.000 1.044 20 T CA 1.570 63.665 62.100 -0.009 0.000 1.139 20 T CB -0.276 68.600 68.868 0.013 0.000 0.867 20 T HN 0.259 nan 8.240 nan 0.000 0.454 21 V N 1.034 120.961 119.914 0.022 0.000 2.358 21 V HA -0.116 4.005 4.120 0.001 0.000 0.246 21 V C 2.606 178.706 176.094 0.011 0.000 1.047 21 V CA 1.118 63.437 62.300 0.033 0.000 1.035 21 V CB -0.779 31.082 31.823 0.063 0.000 0.658 21 V HN 0.302 nan 8.190 nan 0.000 0.452 22 V N -0.493 119.404 119.914 -0.028 0.000 2.237 22 V HA -0.232 3.889 4.120 0.001 0.000 0.245 22 V C 2.469 178.532 176.094 -0.052 0.000 1.046 22 V CA 2.012 64.279 62.300 -0.055 0.000 1.007 22 V CB -0.451 31.242 31.823 -0.217 0.000 0.638 22 V HN 0.379 nan 8.190 nan 0.000 0.445 23 V N 0.030 119.898 119.914 -0.076 0.000 2.282 23 V HA -0.339 3.782 4.120 0.001 0.000 0.249 23 V C 2.676 178.758 176.094 -0.020 0.000 1.057 23 V CA 2.464 64.733 62.300 -0.053 0.000 1.032 23 V CB -0.830 30.956 31.823 -0.061 0.000 0.645 23 V HN 0.583 nan 8.190 nan 0.000 0.447 24 A N -1.037 121.777 122.820 -0.011 0.000 1.902 24 A HA -0.243 4.077 4.320 0.001 0.000 0.217 24 A C 2.258 179.846 177.584 0.007 0.000 1.181 24 A CA 1.999 54.037 52.037 0.002 0.000 0.623 24 A CB -0.469 18.537 19.000 0.010 0.000 0.818 24 A HN 0.564 nan 8.150 nan 0.000 0.443 25 K N -1.114 119.293 120.400 0.012 0.000 2.211 25 K HA -0.115 4.205 4.320 0.001 0.000 0.203 25 K C 2.271 178.882 176.600 0.019 0.000 1.050 25 K CA 1.230 57.530 56.287 0.022 0.000 0.945 25 K CB -0.077 32.446 32.500 0.037 0.000 0.732 25 K HN 0.297 nan 8.250 nan 0.000 0.451 26 R N 1.451 121.956 120.500 0.008 0.000 2.090 26 R HA 0.003 4.343 4.340 0.001 0.000 0.228 26 R C 1.850 178.138 176.300 -0.019 0.000 1.110 26 R CA 1.599 57.698 56.100 -0.000 0.000 0.973 26 R CB -0.654 29.642 30.300 -0.006 0.000 0.869 26 R HN 0.131 nan 8.270 nan 0.000 0.440 27 A N 0.321 123.134 122.820 -0.011 0.000 1.969 27 A HA -0.170 4.151 4.320 0.001 0.000 0.218 27 A C 2.033 179.608 177.584 -0.016 0.000 1.169 27 A CA 1.398 53.427 52.037 -0.014 0.000 0.635 27 A CB -0.415 18.590 19.000 0.008 0.000 0.810 27 A HN 0.527 nan 8.150 nan 0.000 0.445 28 Q N -0.204 119.592 119.800 -0.008 0.000 2.002 28 Q HA -0.268 4.073 4.340 0.001 0.000 0.204 28 Q C 2.368 178.351 176.000 -0.028 0.000 0.988 28 Q CA 2.011 57.807 55.803 -0.012 0.000 0.843 28 Q CB -0.333 28.403 28.738 -0.003 0.000 0.908 28 Q HN 0.957 nan 8.270 nan 0.000 0.420 29 Q N 0.095 119.893 119.800 -0.004 0.000 2.369 29 Q HA -0.101 4.240 4.340 0.001 0.000 0.206 29 Q C 1.800 177.785 176.000 -0.026 0.000 0.963 29 Q CA 0.722 56.553 55.803 0.046 0.000 0.894 29 Q CB -0.105 28.755 28.738 0.203 0.000 0.965 29 Q HN 0.261 nan 8.270 nan 0.000 0.475 30 L N 0.423 121.566 121.223 -0.132 0.000 2.275 30 L HA -0.029 4.311 4.340 0.001 0.000 0.215 30 L C 1.861 178.512 176.870 -0.364 0.000 1.119 30 L CA 1.197 55.806 54.840 -0.385 0.000 0.790 30 L CB -0.042 41.691 42.059 -0.543 0.000 0.919 30 L HN 0.253 nan 8.230 nan 0.000 0.443 31 L N -2.314 118.887 121.223 -0.037 0.000 2.356 31 L HA 0.023 4.363 4.340 0.001 0.000 0.193 31 L C 2.534 179.431 176.870 0.045 0.000 1.087 31 L CA 0.322 55.257 54.840 0.159 0.000 0.817 31 L CB -0.302 41.832 42.059 0.125 0.000 1.035 31 L HN 0.025 nan 8.230 nan 0.000 0.482 32 R N -0.202 120.269 120.500 -0.049 0.000 2.097 32 R HA -0.215 4.126 4.340 0.001 0.000 0.236 32 R C 2.291 178.505 176.300 -0.143 0.000 1.135 32 R CA 1.828 57.843 56.100 -0.141 0.000 0.934 32 R CB -0.400 29.733 30.300 -0.279 0.000 0.846 32 R HN 0.363 nan 8.270 nan 0.000 0.431 33 H N -1.091 117.991 119.070 0.020 0.000 2.559 33 H HA 0.223 4.780 4.556 0.001 0.000 0.273 33 H C 0.374 175.739 175.328 0.063 0.000 1.000 33 H CA 1.153 57.232 56.048 0.052 0.000 1.195 33 H CB 0.144 29.949 29.762 0.072 0.000 1.368 33 H HN 0.491 nan 8.280 nan 0.000 0.592 34 G N -0.251 108.619 108.800 0.116 0.000 2.653 34 G HA2 -0.160 3.800 3.960 0.001 0.000 0.656 34 G HA3 -0.160 3.800 3.960 0.001 0.000 0.656 34 G C -0.287 174.651 174.900 0.063 0.000 1.419 34 G CA -0.653 44.512 45.100 0.108 0.000 0.862 34 G HN 0.106 nan 8.290 nan 0.000 0.639 35 F N 0.922 120.837 119.950 -0.060 0.000 2.546 35 F HA 0.171 4.698 4.527 0.000 0.000 0.298 35 F C 2.151 177.912 175.800 -0.065 0.000 1.120 35 F CA 0.928 58.848 58.000 -0.134 0.000 1.456 35 F CB 0.427 39.297 39.000 -0.217 0.000 1.088 35 F HN 0.282 nan 8.300 nan 0.000 0.572 36 K N 0.937 121.362 120.400 0.041 0.000 2.862 36 K HA 0.091 4.411 4.320 0.001 0.000 0.229 36 K C -0.469 176.019 176.600 -0.186 0.000 1.107 36 K CA 0.058 56.369 56.287 0.041 0.000 1.222 36 K CB -0.816 31.766 32.500 0.136 0.000 1.067 36 K HN 0.142 nan 8.250 nan 0.000 0.464 37 N N 0.956 119.426 118.700 -0.383 0.000 3.322 37 N HA 0.015 4.755 4.740 0.001 0.000 0.290 37 N C -0.652 174.626 175.510 -0.387 0.000 1.297 37 N CA 0.081 52.693 53.050 -0.730 0.000 1.167 37 N CB 0.948 39.042 38.487 -0.654 0.000 1.434 37 N HN -0.006 nan 8.380 nan 0.000 0.526 38 T N -1.651 112.776 114.554 -0.212 0.000 2.907 38 T HA 0.352 4.703 4.350 0.001 0.000 0.292 38 T C 1.203 175.858 174.700 -0.074 0.000 1.043 38 T CA -0.830 61.222 62.100 -0.080 0.000 1.003 38 T CB 1.032 69.922 68.868 0.036 0.000 1.084 38 T HN -0.005 nan 8.240 nan 0.000 0.483 39 V N 2.070 121.944 119.914 -0.067 0.000 2.725 39 V HA 0.342 4.463 4.120 0.001 0.000 0.247 39 V C 0.396 176.448 176.094 -0.070 0.000 1.058 39 V CA 0.457 62.729 62.300 -0.046 0.000 1.080 39 V CB -1.000 30.803 31.823 -0.032 0.000 0.713 39 V HN 0.663 nan 8.190 nan 0.000 0.465 40 L N -0.298 120.850 121.223 -0.126 0.000 2.305 40 L HA 0.970 5.310 4.340 0.001 0.000 0.284 40 L C 0.089 176.816 176.870 -0.239 0.000 1.013 40 L CA -0.060 54.682 54.840 -0.164 0.000 0.819 40 L CB 1.208 43.157 42.059 -0.182 0.000 1.227 40 L HN 0.149 nan 8.230 nan 0.000 0.417 41 E N 2.635 122.725 120.200 -0.183 0.000 3.902 41 E HA 0.295 4.645 4.350 0.001 0.000 0.247 41 E C -1.427 175.086 176.600 -0.144 0.000 1.284 41 E CA 0.383 56.658 56.400 -0.208 0.000 1.773 41 E CB -0.530 29.101 29.700 -0.115 0.000 1.684 41 E HN 0.446 nan 8.360 nan 0.000 0.762 42 P HA -0.309 nan 4.420 nan 0.000 0.215 42 P C 0.986 178.269 177.300 -0.029 0.000 0.896 42 P CA 3.027 66.116 63.100 -0.020 0.000 1.030 42 P CB -0.151 31.541 31.700 -0.014 0.000 0.731 43 E N -0.395 119.774 120.200 -0.052 0.000 2.034 43 E HA -0.003 4.347 4.350 0.001 0.000 0.192 43 E C 0.401 176.945 176.600 -0.094 0.000 0.963 43 E CA 0.700 57.073 56.400 -0.045 0.000 0.831 43 E CB -0.447 29.233 29.700 -0.034 0.000 0.801 43 E HN 0.257 nan 8.360 nan 0.000 0.463 44 E N 1.027 121.153 120.200 -0.123 0.000 2.489 44 E HA 0.267 4.617 4.350 0.001 0.000 0.232 44 E C -0.724 175.744 176.600 -0.221 0.000 0.990 44 E CA -0.461 55.843 56.400 -0.160 0.000 0.768 44 E CB 0.982 30.619 29.700 -0.105 0.000 1.270 44 E HN 0.091 nan 8.360 nan 0.000 0.423 45 R N 0.791 121.091 120.500 -0.332 0.000 3.084 45 R HA 0.553 4.893 4.340 0.001 0.000 0.234 45 R C -2.431 173.568 176.300 -0.502 0.000 1.433 45 R CA -2.488 53.356 56.100 -0.426 0.000 1.053 45 R CB -1.188 28.819 30.300 -0.488 0.000 1.449 45 R HN 0.200 nan 8.270 nan 0.000 0.505 46 P HA -0.083 nan 4.420 nan 0.000 0.270 46 P C -0.784 176.314 177.300 -0.337 0.000 1.181 46 P CA 0.806 63.663 63.100 -0.406 0.000 0.767 46 P CB 0.239 31.617 31.700 -0.537 0.000 0.799 47 K N 0.701 121.046 120.400 -0.090 0.000 2.584 47 K HA 0.551 4.872 4.320 0.001 0.000 0.260 47 K C -1.520 175.147 176.600 0.111 0.000 0.949 47 K CA -0.828 55.481 56.287 0.036 0.000 0.888 47 K CB 1.085 33.584 32.500 -0.001 0.000 1.330 47 K HN 0.368 nan 8.250 nan 0.000 0.432 48 M N 3.043 122.743 119.600 0.166 0.000 2.393 48 M HA 0.244 4.724 4.480 0.001 0.000 0.316 48 M C -0.405 175.959 176.300 0.106 0.000 1.087 48 M CA -0.401 54.968 55.300 0.114 0.000 0.937 48 M CB 2.251 34.912 32.600 0.103 0.000 1.668 48 M HN 0.838 nan 8.290 nan 0.000 0.438 49 Q N 1.031 120.873 119.800 0.070 0.000 2.415 49 Q HA 0.052 4.392 4.340 0.001 0.000 0.206 49 Q C 0.738 176.759 176.000 0.034 0.000 0.946 49 Q CA 0.554 56.389 55.803 0.054 0.000 0.951 49 Q CB 0.169 28.931 28.738 0.041 0.000 1.026 49 Q HN 0.839 nan 8.270 nan 0.000 0.510 50 T N 0.707 115.277 114.554 0.027 0.000 3.051 50 T HA 0.050 4.400 4.350 0.001 0.000 0.269 50 T C 0.390 175.094 174.700 0.005 0.000 1.127 50 T CA 0.725 62.833 62.100 0.013 0.000 1.107 50 T CB -0.159 68.713 68.868 0.007 0.000 0.898 50 T HN 0.288 nan 8.240 nan 0.000 0.517 51 L N -3.450 117.778 121.223 0.008 0.000 2.995 51 L HA 0.577 4.917 4.340 0.001 0.000 0.281 51 L C -0.801 176.074 176.870 0.009 0.000 1.010 51 L CA -0.820 54.014 54.840 -0.010 0.000 1.019 51 L CB 0.968 43.008 42.059 -0.032 0.000 1.601 51 L HN -0.526 nan 8.230 nan 0.000 0.360 52 E N 0.183 120.367 120.200 -0.026 0.000 2.419 52 E HA 0.202 4.553 4.350 0.001 0.000 0.190 52 E C 1.557 178.249 176.600 0.152 0.000 1.040 52 E CA 0.624 57.076 56.400 0.086 0.000 0.900 52 E CB 0.372 30.149 29.700 0.128 0.000 1.054 52 E HN 0.898 nan 8.360 nan 0.000 0.462 53 G N 1.362 110.185 108.800 0.040 0.000 2.833 53 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 53 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 53 G C 1.379 176.413 174.900 0.225 0.000 1.110 53 G CA 0.521 45.665 45.100 0.073 0.000 0.715 53 G HN 0.376 nan 8.290 nan 0.000 0.598 54 L N -1.191 120.240 121.223 0.346 0.000 2.465 54 L HA 0.239 4.579 4.340 0.001 0.000 0.224 54 L C 2.230 179.397 176.870 0.495 0.000 1.145 54 L CA 0.413 55.446 54.840 0.323 0.000 0.834 54 L CB -0.216 42.006 42.059 0.271 0.000 0.944 54 L HN 0.278 nan 8.230 nan 0.000 0.451 55 F N -0.343 119.733 119.950 0.209 0.000 2.236 55 F HA -0.280 4.248 4.527 0.001 0.000 0.302 55 F C 2.245 178.283 175.800 0.397 0.000 1.073 55 F CA 1.060 59.231 58.000 0.284 0.000 1.336 55 F CB -0.134 38.958 39.000 0.154 0.000 1.040 55 F HN 0.304 nan 8.300 nan 0.000 0.507 56 D N -0.235 120.408 120.400 0.405 0.000 2.735 56 D HA -0.030 4.611 4.640 0.001 0.000 0.267 56 D C 0.354 176.567 176.300 -0.145 0.000 1.081 56 D CA 1.357 55.483 54.000 0.210 0.000 0.980 56 D CB 0.130 40.989 40.800 0.098 0.000 1.129 56 D HN 0.301 nan 8.370 nan 0.000 0.459 57 D N -1.101 119.116 120.400 -0.304 0.000 2.822 57 D HA 0.188 4.828 4.640 0.001 0.000 0.327 57 D C -2.003 173.949 176.300 -0.580 0.000 1.577 57 D CA -0.529 52.988 54.000 -0.806 0.000 0.785 57 D CB 0.439 40.847 40.800 -0.653 0.000 1.199 57 D HN 0.103 nan 8.370 nan 0.000 0.443 58 P HA 0.019 nan 4.420 nan 0.000 0.196 58 P C -0.306 176.867 177.300 -0.212 0.000 1.105 58 P CA 0.521 63.513 63.100 -0.179 0.000 0.866 58 P CB 0.226 31.913 31.700 -0.022 0.000 0.706 59 N N -1.357 117.282 118.700 -0.101 0.000 2.419 59 N HA 0.367 5.108 4.740 0.001 0.000 0.277 59 N C 0.635 176.114 175.510 -0.052 0.000 1.006 59 N CA -0.273 52.745 53.050 -0.053 0.000 0.923 59 N CB 1.303 39.812 38.487 0.037 0.000 1.140 59 N HN 0.013 nan 8.380 nan 0.000 0.488 60 A N 2.831 125.643 122.820 -0.013 0.000 1.832 60 A HA -0.185 4.136 4.320 0.001 0.000 0.214 60 A C 1.753 179.388 177.584 0.086 0.000 1.200 60 A CA 1.467 53.565 52.037 0.101 0.000 0.610 60 A CB -0.506 18.571 19.000 0.128 0.000 0.842 60 A HN 0.833 nan 8.150 nan 0.000 0.444 61 E N 0.075 120.318 120.200 0.071 0.000 2.268 61 E HA -0.069 4.281 4.350 0.001 0.000 0.195 61 E C 1.408 178.080 176.600 0.119 0.000 0.995 61 E CA 1.552 57.997 56.400 0.075 0.000 0.836 61 E CB -1.674 28.044 29.700 0.031 0.000 0.763 61 E HN 0.425 nan 8.360 nan 0.000 0.491 62 T N -0.033 114.617 114.554 0.161 0.000 2.977 62 T HA -0.119 4.231 4.350 0.001 0.000 0.271 62 T C 0.582 175.442 174.700 0.267 0.000 1.105 62 T CA 1.277 63.483 62.100 0.177 0.000 1.116 62 T CB -0.273 68.710 68.868 0.191 0.000 0.878 62 T HN 0.302 nan 8.240 nan 0.000 0.509 63 W N 1.337 122.641 121.300 0.005 0.000 2.488 63 W HA 0.384 5.044 4.660 0.000 0.000 0.304 63 W C 2.783 179.262 176.519 -0.066 0.000 1.175 63 W CA -0.208 57.121 57.345 -0.027 0.000 1.365 63 W CB -1.365 28.080 29.460 -0.024 0.000 1.131 63 W HN 0.191 nan 8.180 nan 0.000 0.520 64 A N 0.493 123.435 122.820 0.203 0.000 1.884 64 A HA -0.302 4.018 4.320 0.001 0.000 0.219 64 A C 2.046 179.637 177.584 0.011 0.000 1.197 64 A CA 2.867 54.944 52.037 0.066 0.000 0.637 64 A CB -1.008 18.010 19.000 0.030 0.000 0.827 64 A HN 0.226 nan 8.150 nan 0.000 0.450 65 M N -1.484 118.119 119.600 0.005 0.000 2.067 65 M HA -0.145 4.335 4.480 0.001 0.000 0.260 65 M C 2.215 178.483 176.300 -0.053 0.000 1.069 65 M CA 2.060 57.332 55.300 -0.047 0.000 1.117 65 M CB -0.646 31.921 32.600 -0.055 0.000 1.334 65 M HN 0.337 nan 8.290 nan 0.000 0.407 66 K N 1.004 121.381 120.400 -0.039 0.000 2.360 66 K HA -0.145 4.175 4.320 0.001 0.000 0.201 66 K C 1.417 177.959 176.600 -0.096 0.000 1.046 66 K CA 1.442 57.679 56.287 -0.083 0.000 0.940 66 K CB -0.037 32.387 32.500 -0.126 0.000 0.748 66 K HN 0.470 nan 8.250 nan 0.000 0.465 67 E N -0.882 119.277 120.200 -0.069 0.000 2.065 67 E HA -0.058 4.292 4.350 0.001 0.000 0.191 67 E C 1.652 178.224 176.600 -0.047 0.000 0.960 67 E CA 0.502 56.863 56.400 -0.064 0.000 0.824 67 E CB -0.213 29.463 29.700 -0.040 0.000 0.793 67 E HN 0.064 nan 8.360 nan 0.000 0.459 68 L N 1.627 122.822 121.223 -0.047 0.000 2.127 68 L HA -0.141 4.199 4.340 0.001 0.000 0.211 68 L C 2.066 178.907 176.870 -0.049 0.000 1.089 68 L CA 1.264 56.073 54.840 -0.052 0.000 0.757 68 L CB -0.327 41.666 42.059 -0.109 0.000 0.899 68 L HN 0.162 nan 8.230 nan 0.000 0.434 69 L N -1.378 119.807 121.223 -0.063 0.000 2.265 69 L HA -0.108 4.232 4.340 0.001 0.000 0.215 69 L C 0.713 177.561 176.870 -0.038 0.000 1.117 69 L CA 0.531 55.336 54.840 -0.059 0.000 0.782 69 L CB -0.210 41.805 42.059 -0.073 0.000 0.914 69 L HN 0.299 nan 8.230 nan 0.000 0.441 70 T N -2.008 112.524 114.554 -0.036 0.000 2.862 70 T HA 0.297 4.648 4.350 0.001 0.000 0.276 70 T C 0.833 175.532 174.700 -0.002 0.000 0.974 70 T CA -0.105 61.979 62.100 -0.027 0.000 0.966 70 T CB 1.412 70.255 68.868 -0.043 0.000 1.072 70 T HN 0.173 nan 8.240 nan 0.000 0.538 71 G N -0.472 108.330 108.800 0.004 0.000 3.371 71 G HA2 0.069 4.030 3.960 0.001 0.000 0.248 71 G HA3 0.069 4.030 3.960 0.001 0.000 0.248 71 G C 1.166 176.081 174.900 0.026 0.000 1.161 71 G CA -0.454 44.659 45.100 0.023 0.000 0.796 71 G HN 0.619 nan 8.290 nan 0.000 0.539 72 R N -0.477 120.035 120.500 0.019 0.000 2.112 72 R HA 0.257 4.597 4.340 0.001 0.000 0.216 72 R C 0.841 177.165 176.300 0.039 0.000 1.080 72 R CA -0.140 55.973 56.100 0.021 0.000 0.996 72 R CB -0.285 30.019 30.300 0.006 0.000 0.902 72 R HN 0.242 nan 8.270 nan 0.000 0.449 73 L N 1.502 122.758 121.223 0.056 0.000 2.468 73 L HA 0.165 4.506 4.340 0.001 0.000 0.253 73 L C -0.009 176.936 176.870 0.126 0.000 1.237 73 L CA -0.371 54.521 54.840 0.086 0.000 0.823 73 L CB 0.616 42.732 42.059 0.095 0.000 1.124 73 L HN -0.119 nan 8.230 nan 0.000 0.504 74 V N 0.965 120.964 119.914 0.142 0.000 2.509 74 V HA 0.243 4.364 4.120 0.001 0.000 0.289 74 V C -0.803 175.387 176.094 0.161 0.000 1.026 74 V CA -0.465 61.899 62.300 0.107 0.000 0.872 74 V CB 1.027 32.866 31.823 0.026 0.000 1.017 74 V HN 0.517 nan 8.190 nan 0.000 0.436 75 F N 2.061 122.020 119.950 0.014 0.000 2.375 75 F HA 0.979 5.506 4.527 0.001 0.000 0.361 75 F C 0.446 176.258 175.800 0.019 0.000 1.117 75 F CA -0.522 57.489 58.000 0.018 0.000 1.037 75 F CB 1.286 40.298 39.000 0.021 0.000 1.192 75 F HN 0.549 nan 8.300 nan 0.000 0.452 76 G N 2.408 111.187 108.800 -0.035 0.000 2.735 76 G HA2 0.258 4.218 3.960 0.001 0.000 0.301 76 G HA3 0.258 4.218 3.960 0.001 0.000 0.301 76 G C -0.178 174.726 174.900 0.006 0.000 1.279 76 G CA -0.585 44.458 45.100 -0.094 0.000 1.019 76 G HN 0.636 nan 8.290 nan 0.000 0.497 77 E N -0.754 119.442 120.200 -0.007 0.000 2.112 77 E HA -0.019 4.331 4.350 0.001 0.000 0.190 77 E C -0.097 176.515 176.600 0.021 0.000 0.979 77 E CA 0.536 56.950 56.400 0.023 0.000 0.814 77 E CB 0.185 29.892 29.700 0.013 0.000 0.762 77 E HN 0.366 nan 8.360 nan 0.000 0.460 78 N N 0.603 119.307 118.700 0.007 0.000 2.751 78 N HA 0.034 4.775 4.740 0.001 0.000 0.238 78 N C -0.115 175.395 175.510 0.001 0.000 1.351 78 N CA -0.005 53.050 53.050 0.009 0.000 0.751 78 N CB 1.113 39.603 38.487 0.006 0.000 1.342 78 N HN 0.048 nan 8.380 nan 0.000 0.540 79 L N 1.239 122.465 121.223 0.005 0.000 2.187 79 L HA 0.396 4.737 4.340 0.001 0.000 0.197 79 L C 0.124 176.997 176.870 0.005 0.000 1.090 79 L CA 1.455 56.294 54.840 -0.001 0.000 0.781 79 L CB 0.231 42.292 42.059 0.004 0.000 0.956 79 L HN 0.071 nan 8.230 nan 0.000 0.463 80 V N 1.181 121.103 119.914 0.014 0.000 2.444 80 V HA 0.368 4.488 4.120 0.001 0.000 0.294 80 V C -2.191 173.913 176.094 0.017 0.000 1.022 80 V CA -1.630 60.678 62.300 0.013 0.000 0.850 80 V CB 1.065 32.897 31.823 0.016 0.000 0.992 80 V HN 0.193 nan 8.190 nan 0.000 0.426 81 P HA -0.057 nan 4.420 nan 0.000 0.255 81 P C 1.021 178.333 177.300 0.019 0.000 1.151 81 P CA 0.341 63.449 63.100 0.014 0.000 0.767 81 P CB 0.438 32.144 31.700 0.010 0.000 0.736 82 E N 2.759 122.973 120.200 0.023 0.000 2.257 82 E HA -0.338 4.012 4.350 0.001 0.000 0.229 82 E C 1.167 177.786 176.600 0.031 0.000 1.089 82 E CA 1.980 58.397 56.400 0.028 0.000 0.947 82 E CB -0.810 28.905 29.700 0.025 0.000 0.808 82 E HN 0.544 nan 8.360 nan 0.000 0.471 83 D N -0.036 120.379 120.400 0.026 0.000 2.277 83 D HA -0.005 4.636 4.640 0.001 0.000 0.209 83 D C 2.049 178.366 176.300 0.028 0.000 0.970 83 D CA 0.367 54.384 54.000 0.029 0.000 0.874 83 D CB 0.087 40.901 40.800 0.023 0.000 0.982 83 D HN 0.085 nan 8.370 nan 0.000 0.504 84 R N 0.257 120.770 120.500 0.021 0.000 2.235 84 R HA -0.032 4.309 4.340 0.001 0.000 0.213 84 R C 2.254 178.562 176.300 0.014 0.000 1.059 84 R CA 0.375 56.484 56.100 0.015 0.000 0.997 84 R CB -0.194 30.111 30.300 0.009 0.000 0.884 84 R HN 0.105 nan 8.270 nan 0.000 0.462 85 L N 1.189 122.424 121.223 0.020 0.000 2.017 85 L HA -0.214 4.127 4.340 0.001 0.000 0.208 85 L C 2.393 179.270 176.870 0.013 0.000 1.073 85 L CA 2.010 56.860 54.840 0.016 0.000 0.745 85 L CB -0.552 41.526 42.059 0.030 0.000 0.894 85 L HN 0.359 nan 8.230 nan 0.000 0.432 86 Q N -0.269 119.566 119.800 0.057 0.000 2.170 86 Q HA -0.293 4.047 4.340 0.001 0.000 0.203 86 Q C 2.183 178.233 176.000 0.083 0.000 0.976 86 Q CA 1.987 57.862 55.803 0.121 0.000 0.858 86 Q CB -0.564 28.261 28.738 0.144 0.000 0.907 86 Q HN 0.645 nan 8.270 nan 0.000 0.433 87 K N 0.480 120.906 120.400 0.043 0.000 2.001 87 K HA -0.162 4.159 4.320 0.001 0.000 0.208 87 K C 2.068 178.667 176.600 -0.002 0.000 1.048 87 K CA 1.373 57.677 56.287 0.027 0.000 0.932 87 K CB 0.074 32.585 32.500 0.018 0.000 0.715 87 K HN 0.134 nan 8.250 nan 0.000 0.437 88 E N 0.570 120.757 120.200 -0.022 0.000 2.110 88 E HA -0.201 4.149 4.350 0.001 0.000 0.193 88 E C 1.946 178.495 176.600 -0.085 0.000 0.988 88 E CA 1.166 57.537 56.400 -0.048 0.000 0.804 88 E CB -0.181 29.493 29.700 -0.043 0.000 0.745 88 E HN 0.280 nan 8.360 nan 0.000 0.458 89 M N 1.048 120.576 119.600 -0.120 0.000 2.086 89 M HA -0.145 4.335 4.480 0.001 0.000 0.261 89 M C 1.812 178.042 176.300 -0.117 0.000 1.067 89 M CA 1.584 56.754 55.300 -0.218 0.000 1.116 89 M CB -0.256 31.938 32.600 -0.676 0.000 1.348 89 M HN 0.019 nan 8.290 nan 0.000 0.407 90 E N -1.064 119.127 120.200 -0.015 0.000 2.085 90 E HA -0.227 4.123 4.350 0.001 0.000 0.194 90 E C 2.212 178.829 176.600 0.028 0.000 0.994 90 E CA 1.166 57.626 56.400 0.099 0.000 0.801 90 E CB -0.154 29.620 29.700 0.123 0.000 0.743 90 E HN 0.434 nan 8.360 nan 0.000 0.453 91 R N 0.068 120.557 120.500 -0.018 0.000 2.117 91 R HA -0.121 4.219 4.340 0.001 0.000 0.243 91 R C 2.080 178.321 176.300 -0.100 0.000 1.143 91 R CA 1.161 57.233 56.100 -0.045 0.000 0.968 91 R CB -0.063 30.205 30.300 -0.053 0.000 0.863 91 R HN 0.231 nan 8.270 nan 0.000 0.444 92 I N -1.560 118.898 120.570 -0.187 0.000 3.854 92 I HA -0.024 4.146 4.170 0.001 0.000 0.312 92 I C -0.186 175.592 176.117 -0.565 0.000 1.273 92 I CA 0.112 61.173 61.300 -0.398 0.000 1.298 92 I CB 0.559 38.230 38.000 -0.548 0.000 1.071 92 I HN 0.024 nan 8.210 nan 0.000 0.428 93 Y N 2.359 122.658 120.300 -0.002 0.000 2.345 93 Y HA 0.371 4.921 4.550 0.001 0.000 0.331 93 Y C -2.358 173.574 175.900 0.053 0.000 0.959 93 Y CA -2.517 55.599 58.100 0.026 0.000 1.204 93 Y CB 1.239 39.712 38.460 0.022 0.000 1.135 93 Y HN -0.083 nan 8.280 nan 0.000 0.477 94 P HA 0.535 nan 4.420 nan 0.000 0.293 94 P C 0.463 177.849 177.300 0.144 0.000 1.291 94 P CA -0.363 62.824 63.100 0.144 0.000 0.867 94 P CB 2.095 33.854 31.700 0.099 0.000 1.074 95 G N -0.136 108.729 108.800 0.108 0.000 2.977 95 G HA2 -0.118 3.842 3.960 0.001 0.000 0.211 95 G HA3 -0.118 3.842 3.960 0.001 0.000 0.211 95 G C 0.103 175.048 174.900 0.075 0.000 0.994 95 G CA 0.095 45.252 45.100 0.094 0.000 0.795 95 G HN 0.626 nan 8.290 nan 0.000 0.518 96 E N 0.000 120.248 120.200 0.080 0.000 2.725 96 E HA 0.000 4.350 4.350 0.001 0.000 0.291 96 E CA 0.000 56.436 56.400 0.061 0.000 0.976 96 E CB 0.000 29.728 29.700 0.046 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440