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 3gvm_1_A DATA FIRST_RESID 0 DATA SEQUENCE GAMSQIKLTP EELRSSAQKY TAGSQQVTEV LNLLTQEQAV IDENWDGSTF DATA SEQUENCE DSFEAQFNEL SPKITEFAQL LEDINQQLLK VADIIEQTDA DIASQI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.897 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 1 A N -0.594 122.223 122.820 -0.006 0.000 1.908 1 A HA 0.017 4.337 4.320 0.001 0.000 0.218 1 A C 2.416 179.996 177.584 -0.005 0.000 1.181 1 A CA 2.727 54.761 52.037 -0.007 0.000 0.627 1 A CB -0.534 18.460 19.000 -0.009 0.000 0.818 1 A HN 0.476 nan 8.150 nan 0.000 0.445 2 M N -0.476 119.122 119.600 -0.005 0.000 2.213 2 M HA -0.088 4.393 4.480 0.001 0.000 0.263 2 M C 2.408 178.706 176.300 -0.003 0.000 1.062 2 M CA 1.832 57.130 55.300 -0.004 0.000 1.105 2 M CB -1.143 31.455 32.600 -0.004 0.000 1.385 2 M HN 0.546 nan 8.290 nan 0.000 0.417 3 S N -0.473 115.225 115.700 -0.002 0.000 2.406 3 S HA -0.074 4.396 4.470 0.001 0.000 0.224 3 S C 1.757 176.356 174.600 -0.001 0.000 1.030 3 S CA 0.795 58.994 58.200 -0.002 0.000 0.958 3 S CB 0.121 63.320 63.200 -0.001 0.000 0.811 3 S HN 0.537 nan 8.310 nan 0.000 0.489 4 Q N 0.080 119.879 119.800 -0.002 0.000 2.187 4 Q HA 0.197 4.538 4.340 0.001 0.000 0.199 4 Q C 0.014 176.013 176.000 -0.001 0.000 0.957 4 Q CA 0.566 56.368 55.803 -0.002 0.000 0.857 4 Q CB 0.066 28.803 28.738 -0.003 0.000 0.929 4 Q HN 0.531 nan 8.270 nan 0.000 0.453 5 I N 1.717 122.286 120.570 -0.002 0.000 2.322 5 I HA 0.018 4.188 4.170 0.001 0.000 0.292 5 I C 0.516 176.633 176.117 0.000 0.000 1.060 5 I CA -0.006 61.293 61.300 -0.002 0.000 1.309 5 I CB 1.051 39.048 38.000 -0.005 0.000 1.415 5 I HN -0.055 nan 8.210 nan 0.000 0.492 6 K N 5.085 125.487 120.400 0.002 0.000 2.361 6 K HA 0.242 4.563 4.320 0.001 0.000 0.196 6 K C 0.124 176.727 176.600 0.005 0.000 1.039 6 K CA 0.311 56.600 56.287 0.004 0.000 1.001 6 K CB 0.133 32.636 32.500 0.005 0.000 0.795 6 K HN 0.479 nan 8.250 nan 0.000 0.495 7 L N 2.050 123.276 121.223 0.005 0.000 2.397 7 L HA 0.133 4.474 4.340 0.001 0.000 0.271 7 L C 0.744 177.616 176.870 0.004 0.000 1.148 7 L CA -0.634 54.211 54.840 0.007 0.000 0.825 7 L CB 0.683 42.748 42.059 0.010 0.000 1.117 7 L HN 0.172 nan 8.230 nan 0.000 0.456 8 T N -0.772 113.785 114.554 0.005 0.000 2.828 8 T HA 0.193 4.544 4.350 0.001 0.000 0.290 8 T C -1.869 172.833 174.700 0.003 0.000 1.019 8 T CA -1.631 60.471 62.100 0.004 0.000 1.031 8 T CB 1.020 69.891 68.868 0.004 0.000 1.001 8 T HN 0.351 nan 8.240 nan 0.000 0.531 9 P HA -0.125 nan 4.420 nan 0.000 0.217 9 P C 1.423 178.725 177.300 0.004 0.000 1.148 9 P CA 1.196 64.297 63.100 0.001 0.000 0.828 9 P CB 0.075 31.775 31.700 -0.000 0.000 0.783 10 E N 0.190 120.393 120.200 0.005 0.000 2.072 10 E HA -0.190 4.161 4.350 0.001 0.000 0.190 10 E C 1.712 178.318 176.600 0.011 0.000 0.982 10 E CA 0.954 57.358 56.400 0.007 0.000 0.803 10 E CB -0.263 29.441 29.700 0.006 0.000 0.755 10 E HN 0.249 nan 8.360 nan 0.000 0.453 11 E N 0.553 120.760 120.200 0.011 0.000 2.106 11 E HA -0.159 4.192 4.350 0.001 0.000 0.192 11 E C 2.265 178.878 176.600 0.022 0.000 0.984 11 E CA 0.917 57.327 56.400 0.016 0.000 0.806 11 E CB -0.013 29.696 29.700 0.015 0.000 0.750 11 E HN 0.328 nan 8.360 nan 0.000 0.458 12 L N 0.440 121.673 121.223 0.016 0.000 2.046 12 L HA -0.179 4.162 4.340 0.001 0.000 0.208 12 L C 2.515 179.398 176.870 0.022 0.000 1.077 12 L CA 1.268 56.117 54.840 0.015 0.000 0.747 12 L CB -0.263 41.796 42.059 0.001 0.000 0.896 12 L HN 0.027 nan 8.230 nan 0.000 0.432 13 R N -0.962 119.548 120.500 0.017 0.000 2.115 13 R HA -0.133 4.208 4.340 0.001 0.000 0.230 13 R C 2.594 178.913 176.300 0.030 0.000 1.111 13 R CA 1.351 57.462 56.100 0.019 0.000 0.976 13 R CB -0.399 29.908 30.300 0.011 0.000 0.870 13 R HN 0.218 nan 8.270 nan 0.000 0.445 14 S N 0.050 115.768 115.700 0.030 0.000 2.368 14 S HA -0.121 4.350 4.470 0.001 0.000 0.225 14 S C 1.944 176.575 174.600 0.051 0.000 1.030 14 S CA 1.588 59.807 58.200 0.032 0.000 0.999 14 S CB -0.073 63.141 63.200 0.023 0.000 0.844 14 S HN 0.248 nan 8.310 nan 0.000 0.459 15 S N 1.331 117.076 115.700 0.075 0.000 2.356 15 S HA -0.001 4.470 4.470 0.001 0.000 0.223 15 S C 2.248 176.989 174.600 0.234 0.000 1.032 15 S CA 1.083 59.369 58.200 0.143 0.000 1.005 15 S CB -0.763 62.540 63.200 0.172 0.000 0.867 15 S HN 0.703 nan 8.310 nan 0.000 0.449 16 A N 1.418 124.332 122.820 0.157 0.000 1.892 16 A HA -0.266 4.055 4.320 0.001 0.000 0.218 16 A C 2.095 179.766 177.584 0.145 0.000 1.188 16 A CA 2.234 54.354 52.037 0.138 0.000 0.631 16 A CB -0.924 18.100 19.000 0.041 0.000 0.822 16 A HN 0.489 nan 8.150 nan 0.000 0.447 17 Q N 0.274 120.125 119.800 0.085 0.000 2.135 17 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 17 Q C 1.853 177.878 176.000 0.041 0.000 0.981 17 Q CA 2.293 58.126 55.803 0.051 0.000 0.856 17 Q CB -0.311 28.444 28.738 0.029 0.000 0.902 17 Q HN 0.697 nan 8.270 nan 0.000 0.425 18 K N -0.902 119.516 120.400 0.031 0.000 2.097 18 K HA -0.156 4.165 4.320 0.001 0.000 0.205 18 K C 2.088 178.627 176.600 -0.102 0.000 1.050 18 K CA 1.474 57.726 56.287 -0.058 0.000 0.938 18 K CB -0.332 32.090 32.500 -0.129 0.000 0.718 18 K HN 0.321 nan 8.250 nan 0.000 0.442 19 Y N 1.134 121.411 120.300 -0.039 0.000 2.200 19 Y HA -0.212 4.339 4.550 0.001 0.000 0.290 19 Y C 2.950 178.808 175.900 -0.070 0.000 1.137 19 Y CA 1.622 59.682 58.100 -0.067 0.000 1.163 19 Y CB -0.589 37.828 38.460 -0.072 0.000 0.988 19 Y HN 0.082 nan 8.280 nan 0.000 0.518 20 T N -0.631 113.984 114.554 0.102 0.000 2.857 20 T HA -0.109 4.241 4.350 0.001 0.000 0.266 20 T C 2.131 176.839 174.700 0.012 0.000 1.048 20 T CA 1.097 63.222 62.100 0.041 0.000 1.139 20 T CB -0.424 68.463 68.868 0.031 0.000 0.874 20 T HN 0.377 nan 8.240 nan 0.000 0.455 21 A N 0.690 123.513 122.820 0.006 0.000 1.902 21 A HA 0.166 4.486 4.320 0.001 0.000 0.217 21 A C 2.590 180.165 177.584 -0.015 0.000 1.181 21 A CA 1.946 53.979 52.037 -0.006 0.000 0.623 21 A CB -1.421 17.573 19.000 -0.010 0.000 0.818 21 A HN 0.577 nan 8.150 nan 0.000 0.443 22 G N -0.941 107.837 108.800 -0.036 0.000 2.418 22 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 22 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 22 G C 1.933 176.813 174.900 -0.033 0.000 1.158 22 G CA 1.489 46.562 45.100 -0.045 0.000 0.771 22 G HN 0.564 nan 8.290 nan 0.000 0.545 23 S N 0.155 115.827 115.700 -0.046 0.000 2.359 23 S HA -0.183 4.288 4.470 0.001 0.000 0.224 23 S C 2.454 177.048 174.600 -0.009 0.000 1.035 23 S CA 2.037 60.209 58.200 -0.046 0.000 1.018 23 S CB -0.304 62.871 63.200 -0.042 0.000 0.876 23 S HN 0.573 nan 8.310 nan 0.000 0.448 24 Q N 0.209 120.008 119.800 -0.002 0.000 2.084 24 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 24 Q C 2.556 178.566 176.000 0.017 0.000 0.978 24 Q CA 1.621 57.429 55.803 0.008 0.000 0.844 24 Q CB -0.221 28.521 28.738 0.007 0.000 0.898 24 Q HN 0.668 nan 8.270 nan 0.000 0.426 25 Q N -0.077 119.733 119.800 0.016 0.000 2.084 25 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 25 Q C 2.270 178.294 176.000 0.041 0.000 0.978 25 Q CA 1.440 57.258 55.803 0.025 0.000 0.844 25 Q CB -0.084 28.667 28.738 0.021 0.000 0.898 25 Q HN 0.214 nan 8.270 nan 0.000 0.426 26 V N 0.637 120.582 119.914 0.052 0.000 2.295 26 V HA -0.264 3.857 4.120 0.001 0.000 0.246 26 V C 2.203 178.336 176.094 0.065 0.000 1.049 26 V CA 2.192 64.540 62.300 0.080 0.000 1.024 26 V CB -0.780 31.124 31.823 0.134 0.000 0.648 26 V HN 0.441 nan 8.190 nan 0.000 0.447 27 T N -0.457 114.127 114.554 0.050 0.000 2.720 27 T HA -0.219 4.132 4.350 0.001 0.000 0.268 27 T C 1.794 176.523 174.700 0.048 0.000 1.037 27 T CA 1.779 63.906 62.100 0.045 0.000 1.144 27 T CB -0.230 68.657 68.868 0.031 0.000 0.864 27 T HN 0.605 nan 8.240 nan 0.000 0.444 28 E N 0.277 120.502 120.200 0.042 0.000 2.072 28 E HA -0.074 4.277 4.350 0.001 0.000 0.191 28 E C 2.367 178.998 176.600 0.053 0.000 0.985 28 E CA 0.819 57.244 56.400 0.042 0.000 0.801 28 E CB -0.182 29.537 29.700 0.032 0.000 0.750 28 E HN 0.225 nan 8.360 nan 0.000 0.452 29 V N 1.336 121.285 119.914 0.057 0.000 2.343 29 V HA -0.240 3.881 4.120 0.001 0.000 0.247 29 V C 2.270 178.423 176.094 0.098 0.000 1.051 29 V CA 1.357 63.699 62.300 0.069 0.000 1.036 29 V CB -0.361 31.500 31.823 0.063 0.000 0.654 29 V HN 0.231 nan 8.190 nan 0.000 0.451 30 L N 0.830 122.107 121.223 0.091 0.000 2.017 30 L HA -0.187 4.154 4.340 0.001 0.000 0.208 30 L C 2.150 179.111 176.870 0.151 0.000 1.073 30 L CA 2.505 57.415 54.840 0.117 0.000 0.745 30 L CB -1.046 41.053 42.059 0.068 0.000 0.894 30 L HN 0.447 nan 8.230 nan 0.000 0.432 31 N N -0.975 117.786 118.700 0.102 0.000 2.084 31 N HA -0.241 4.500 4.740 0.001 0.000 0.190 31 N C 1.857 177.418 175.510 0.085 0.000 1.030 31 N CA 1.727 54.830 53.050 0.088 0.000 0.849 31 N CB -0.356 38.168 38.487 0.060 0.000 1.012 31 N HN 0.342 nan 8.380 nan 0.000 0.423 32 L N 0.452 121.720 121.223 0.075 0.000 2.012 32 L HA -0.066 4.275 4.340 0.001 0.000 0.210 32 L C 1.864 178.773 176.870 0.065 0.000 1.073 32 L CA 1.610 56.485 54.840 0.059 0.000 0.748 32 L CB -0.453 41.636 42.059 0.051 0.000 0.891 32 L HN 0.313 nan 8.230 nan 0.000 0.431 33 L N -1.702 119.590 121.223 0.114 0.000 2.313 33 L HA -0.092 4.249 4.340 0.001 0.000 0.214 33 L C 2.225 179.109 176.870 0.022 0.000 1.119 33 L CA 0.969 55.872 54.840 0.106 0.000 0.809 33 L CB -0.792 41.408 42.059 0.234 0.000 0.933 33 L HN 0.267 nan 8.230 nan 0.000 0.449 34 T N -0.665 113.981 114.554 0.153 0.000 2.821 34 T HA -0.199 4.152 4.350 0.001 0.000 0.267 34 T C 1.893 176.587 174.700 -0.011 0.000 1.046 34 T CA 1.228 63.381 62.100 0.088 0.000 1.139 34 T CB -0.081 68.913 68.868 0.209 0.000 0.871 34 T HN 0.375 nan 8.240 nan 0.000 0.454 35 Q N 0.431 120.240 119.800 0.014 0.000 2.050 35 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 35 Q C 2.499 178.479 176.000 -0.034 0.000 0.980 35 Q CA 1.027 56.828 55.803 -0.004 0.000 0.840 35 Q CB -0.075 28.669 28.738 0.010 0.000 0.898 35 Q HN 0.391 nan 8.270 nan 0.000 0.424 36 E N 0.545 120.718 120.200 -0.046 0.000 2.110 36 E HA -0.173 4.178 4.350 0.001 0.000 0.193 36 E C 2.054 178.594 176.600 -0.099 0.000 0.988 36 E CA 0.866 57.228 56.400 -0.063 0.000 0.804 36 E CB -0.074 29.595 29.700 -0.051 0.000 0.745 36 E HN 0.366 nan 8.360 nan 0.000 0.458 37 Q N 0.173 119.870 119.800 -0.171 0.000 2.096 37 Q HA -0.113 4.228 4.340 0.001 0.000 0.204 37 Q C 2.155 178.110 176.000 -0.075 0.000 0.982 37 Q CA 1.457 57.154 55.803 -0.176 0.000 0.850 37 Q CB -0.404 28.076 28.738 -0.430 0.000 0.901 37 Q HN 0.253 nan 8.270 nan 0.000 0.422 38 A N 0.471 123.253 122.820 -0.063 0.000 1.858 38 A HA -0.137 4.184 4.320 0.001 0.000 0.216 38 A C 2.477 180.049 177.584 -0.020 0.000 1.190 38 A CA 1.633 53.655 52.037 -0.024 0.000 0.617 38 A CB -0.863 18.129 19.000 -0.012 0.000 0.827 38 A HN 0.203 nan 8.150 nan 0.000 0.443 39 V N 0.389 120.284 119.914 -0.031 0.000 2.282 39 V HA -0.326 3.795 4.120 0.001 0.000 0.249 39 V C 2.431 178.504 176.094 -0.035 0.000 1.057 39 V CA 2.292 64.575 62.300 -0.029 0.000 1.032 39 V CB -0.710 31.091 31.823 -0.036 0.000 0.645 39 V HN 0.585 nan 8.190 nan 0.000 0.447 40 I N 0.065 120.593 120.570 -0.071 0.000 2.394 40 I HA -0.222 3.949 4.170 0.001 0.000 0.251 40 I C 2.280 178.373 176.117 -0.040 0.000 1.136 40 I CA 1.863 63.096 61.300 -0.112 0.000 1.425 40 I CB -0.396 37.399 38.000 -0.342 0.000 1.079 40 I HN 0.388 nan 8.210 nan 0.000 0.425 41 D N 0.900 121.292 120.400 -0.014 0.000 2.144 41 D HA -0.178 4.463 4.640 0.001 0.000 0.200 41 D C 2.024 178.352 176.300 0.046 0.000 0.978 41 D CA 1.332 55.350 54.000 0.029 0.000 0.833 41 D CB 0.164 40.985 40.800 0.036 0.000 0.961 41 D HN 0.309 nan 8.370 nan 0.000 0.470 42 E N -0.735 119.486 120.200 0.034 0.000 2.250 42 E HA 0.094 4.444 4.350 0.001 0.000 0.192 42 E C 0.923 177.552 176.600 0.047 0.000 0.986 42 E CA 0.240 56.661 56.400 0.035 0.000 0.849 42 E CB 0.181 29.892 29.700 0.018 0.000 0.797 42 E HN 0.289 nan 8.360 nan 0.000 0.482 43 N N -0.234 118.498 118.700 0.052 0.000 2.251 43 N HA -0.006 4.735 4.740 0.001 0.000 0.217 43 N C -0.737 174.837 175.510 0.107 0.000 1.124 43 N CA 0.039 53.115 53.050 0.043 0.000 0.843 43 N CB 0.608 39.090 38.487 -0.008 0.000 1.024 43 N HN 0.136 nan 8.380 nan 0.000 0.501 44 W N 2.878 124.137 121.300 -0.068 0.000 2.162 44 W HA 0.260 4.921 4.660 0.000 0.000 0.292 44 W C -1.202 175.305 176.519 -0.020 0.000 0.998 44 W CA -1.184 56.125 57.345 -0.060 0.000 1.570 44 W CB -0.382 29.009 29.460 -0.116 0.000 1.644 44 W HN -0.126 nan 8.180 nan 0.000 0.360 45 D N 1.814 122.397 120.400 0.304 0.000 2.449 45 D HA 0.429 5.069 4.640 0.001 0.000 0.236 45 D C 1.075 177.490 176.300 0.191 0.000 1.149 45 D CA 2.016 56.123 54.000 0.178 0.000 0.878 45 D CB 1.077 41.950 40.800 0.121 0.000 1.198 45 D HN 0.507 nan 8.370 nan 0.000 0.446 46 G N 0.158 109.001 108.800 0.072 0.000 2.362 46 G HA2 0.061 4.022 3.960 0.001 0.000 0.517 46 G HA3 0.061 4.022 3.960 0.001 0.000 0.517 46 G C -0.031 174.829 174.900 -0.066 0.000 1.256 46 G CA 0.100 45.215 45.100 0.026 0.000 1.027 46 G HN 0.832 nan 8.290 nan 0.000 0.491 47 S N -2.305 113.340 115.700 -0.093 0.000 2.960 47 S HA 0.301 4.772 4.470 0.001 0.000 0.256 47 S C 1.525 176.026 174.600 -0.165 0.000 1.017 47 S CA 1.211 59.342 58.200 -0.114 0.000 1.144 47 S CB 0.555 63.716 63.200 -0.065 0.000 1.109 47 S HN 1.123 nan 8.310 nan 0.000 0.638 48 T N 1.204 115.619 114.554 -0.231 0.000 2.849 48 T HA 0.037 4.388 4.350 0.001 0.000 0.270 48 T C 0.684 175.211 174.700 -0.289 0.000 1.066 48 T CA 1.144 63.111 62.100 -0.222 0.000 1.130 48 T CB -0.402 68.380 68.868 -0.143 0.000 0.864 48 T HN 0.497 nan 8.240 nan 0.000 0.481 49 F N 1.087 120.663 119.950 -0.622 0.000 2.664 49 F HA 0.264 4.791 4.527 0.001 0.000 0.303 49 F C 1.072 176.739 175.800 -0.221 0.000 1.092 49 F CA -0.811 56.914 58.000 -0.458 0.000 1.305 49 F CB 0.089 38.704 39.000 -0.642 0.000 1.054 49 F HN -0.067 nan 8.300 nan 0.000 0.565 50 D N -0.727 119.552 120.400 -0.200 0.000 2.144 50 D HA -0.185 4.456 4.640 0.001 0.000 0.199 50 D C 2.468 178.644 176.300 -0.207 0.000 0.984 50 D CA 1.445 55.349 54.000 -0.160 0.000 0.834 50 D CB -0.217 40.512 40.800 -0.118 0.000 0.955 50 D HN 0.228 nan 8.370 nan 0.000 0.465 51 S N -0.886 114.637 115.700 -0.294 0.000 2.368 51 S HA -0.131 4.340 4.470 0.001 0.000 0.224 51 S C 1.813 176.221 174.600 -0.320 0.000 1.029 51 S CA 0.681 58.691 58.200 -0.316 0.000 0.988 51 S CB -0.312 62.641 63.200 -0.413 0.000 0.838 51 S HN 0.067 nan 8.310 nan 0.000 0.462 52 F N 2.068 121.757 119.950 -0.435 0.000 2.146 52 F HA 0.105 4.633 4.527 0.002 0.000 0.298 52 F C 2.492 178.082 175.800 -0.351 0.000 1.096 52 F CA 1.171 58.878 58.000 -0.488 0.000 1.275 52 F CB -0.948 37.475 39.000 -0.962 0.000 1.008 52 F HN 0.358 nan 8.300 nan 0.000 0.480 53 E N 0.129 120.198 120.200 -0.217 0.000 2.097 53 E HA -0.248 4.103 4.350 0.001 0.000 0.196 53 E C 2.250 178.884 176.600 0.057 0.000 1.000 53 E CA 1.280 57.656 56.400 -0.039 0.000 0.804 53 E CB -0.129 29.561 29.700 -0.017 0.000 0.740 53 E HN 0.324 nan 8.360 nan 0.000 0.454 54 A N 0.468 123.289 122.820 0.001 0.000 1.930 54 A HA -0.143 4.177 4.320 0.001 0.000 0.215 54 A C 2.018 179.628 177.584 0.043 0.000 1.176 54 A CA 1.070 53.117 52.037 0.017 0.000 0.632 54 A CB -0.292 18.690 19.000 -0.029 0.000 0.819 54 A HN 0.285 nan 8.150 nan 0.000 0.445 55 Q N -1.585 118.244 119.800 0.048 0.000 2.084 55 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 55 Q C 1.894 177.952 176.000 0.098 0.000 0.978 55 Q CA 1.589 57.429 55.803 0.063 0.000 0.844 55 Q CB -0.336 28.454 28.738 0.086 0.000 0.898 55 Q HN 0.700 nan 8.270 nan 0.000 0.426 56 F N 2.160 122.116 119.950 0.010 0.000 2.095 56 F HA -0.241 4.287 4.527 0.001 0.000 0.298 56 F C 1.817 177.624 175.800 0.012 0.000 1.104 56 F CA 1.400 59.408 58.000 0.014 0.000 1.232 56 F CB -0.096 38.918 39.000 0.023 0.000 0.987 56 F HN 0.051 nan 8.300 nan 0.000 0.475 57 N N 0.447 119.301 118.700 0.258 0.000 2.120 57 N HA -0.212 4.529 4.740 0.001 0.000 0.188 57 N C 1.905 177.438 175.510 0.037 0.000 1.024 57 N CA 1.523 54.667 53.050 0.158 0.000 0.852 57 N CB -0.596 37.970 38.487 0.132 0.000 1.003 57 N HN 0.549 nan 8.380 nan 0.000 0.424 58 E N 0.600 120.809 120.200 0.016 0.000 2.072 58 E HA -0.067 4.284 4.350 0.001 0.000 0.191 58 E C 1.903 178.473 176.600 -0.050 0.000 0.985 58 E CA 0.627 57.019 56.400 -0.013 0.000 0.801 58 E CB 0.007 29.701 29.700 -0.011 0.000 0.750 58 E HN 0.255 nan 8.360 nan 0.000 0.452 59 L N 0.237 121.405 121.223 -0.092 0.000 2.179 59 L HA -0.093 4.247 4.340 0.001 0.000 0.208 59 L C 2.692 179.461 176.870 -0.170 0.000 1.096 59 L CA 0.739 55.500 54.840 -0.132 0.000 0.779 59 L CB -0.348 41.614 42.059 -0.162 0.000 0.922 59 L HN 0.170 nan 8.230 nan 0.000 0.443 60 S N 0.455 116.009 115.700 -0.242 0.000 2.381 60 S HA -0.157 4.314 4.470 0.001 0.000 0.230 60 S C -0.370 174.170 174.600 -0.100 0.000 1.052 60 S CA 2.027 60.080 58.200 -0.244 0.000 1.068 60 S CB -0.883 62.187 63.200 -0.217 0.000 0.918 60 S HN 0.198 nan 8.310 nan 0.000 0.448 61 P HA -0.038 nan 4.420 nan 0.000 0.218 61 P C 1.277 178.571 177.300 -0.010 0.000 1.149 61 P CA 1.056 64.145 63.100 -0.018 0.000 0.817 61 P CB -0.052 31.643 31.700 -0.008 0.000 0.785 62 K N -0.618 119.766 120.400 -0.027 0.000 2.148 62 K HA -0.037 4.284 4.320 0.001 0.000 0.204 62 K C 1.882 178.492 176.600 0.018 0.000 1.050 62 K CA 1.015 57.295 56.287 -0.011 0.000 0.942 62 K CB -0.907 31.568 32.500 -0.042 0.000 0.724 62 K HN 0.183 nan 8.250 nan 0.000 0.446 63 I N 1.110 121.672 120.570 -0.014 0.000 2.252 63 I HA -0.167 4.004 4.170 0.001 0.000 0.245 63 I C 2.016 178.190 176.117 0.094 0.000 1.102 63 I CA 1.302 62.622 61.300 0.033 0.000 1.385 63 I CB -1.681 36.295 38.000 -0.041 0.000 1.064 63 I HN 0.082 nan 8.210 nan 0.000 0.414 64 T N 0.865 115.448 114.554 0.047 0.000 2.746 64 T HA -0.169 4.182 4.350 0.001 0.000 0.267 64 T C 1.786 176.524 174.700 0.063 0.000 1.039 64 T CA 1.343 63.472 62.100 0.050 0.000 1.142 64 T CB -0.184 68.701 68.868 0.029 0.000 0.866 64 T HN 0.425 nan 8.240 nan 0.000 0.444 65 E N 0.184 120.427 120.200 0.072 0.000 2.077 65 E HA -0.112 4.239 4.350 0.001 0.000 0.193 65 E C 1.886 178.560 176.600 0.124 0.000 0.989 65 E CA 0.909 57.355 56.400 0.078 0.000 0.800 65 E CB -0.276 29.468 29.700 0.073 0.000 0.746 65 E HN 0.402 nan 8.360 nan 0.000 0.452 66 F N 1.677 121.625 119.950 -0.002 0.000 2.069 66 F HA -0.220 4.308 4.527 0.002 0.000 0.298 66 F C 2.316 178.128 175.800 0.019 0.000 1.113 66 F CA 1.520 59.525 58.000 0.008 0.000 1.214 66 F CB -0.644 38.356 39.000 -0.001 0.000 0.978 66 F HN -0.053 nan 8.300 nan 0.000 0.474 67 A N -0.252 122.591 122.820 0.037 0.000 1.908 67 A HA -0.278 4.043 4.320 0.001 0.000 0.218 67 A C 2.133 179.672 177.584 -0.076 0.000 1.181 67 A CA 2.044 54.047 52.037 -0.058 0.000 0.627 67 A CB -0.934 18.077 19.000 0.019 0.000 0.818 67 A HN 0.628 nan 8.150 nan 0.000 0.445 68 Q N -1.273 118.508 119.800 -0.032 0.000 2.119 68 Q HA -0.104 4.237 4.340 0.001 0.000 0.201 68 Q C 2.084 178.052 176.000 -0.054 0.000 0.972 68 Q CA 1.287 57.072 55.803 -0.030 0.000 0.847 68 Q CB -0.296 28.439 28.738 -0.006 0.000 0.903 68 Q HN 0.633 nan 8.270 nan 0.000 0.433 69 L N 0.576 121.756 121.223 -0.070 0.000 2.017 69 L HA -0.163 4.177 4.340 0.001 0.000 0.208 69 L C 1.871 178.665 176.870 -0.127 0.000 1.073 69 L CA 1.644 56.434 54.840 -0.084 0.000 0.745 69 L CB -0.427 41.598 42.059 -0.056 0.000 0.894 69 L HN 0.181 nan 8.230 nan 0.000 0.432 70 L N -0.538 120.564 121.223 -0.202 0.000 2.042 70 L HA -0.198 4.143 4.340 0.001 0.000 0.210 70 L C 2.611 179.458 176.870 -0.038 0.000 1.076 70 L CA 1.579 56.356 54.840 -0.104 0.000 0.749 70 L CB -0.774 41.158 42.059 -0.213 0.000 0.893 70 L HN 0.353 nan 8.230 nan 0.000 0.432 71 E N 0.535 120.699 120.200 -0.059 0.000 2.106 71 E HA -0.251 4.100 4.350 0.001 0.000 0.192 71 E C 1.739 178.306 176.600 -0.056 0.000 0.984 71 E CA 1.363 57.740 56.400 -0.038 0.000 0.806 71 E CB -0.115 29.567 29.700 -0.031 0.000 0.750 71 E HN 0.315 nan 8.360 nan 0.000 0.458 72 D N -0.294 120.064 120.400 -0.071 0.000 2.117 72 D HA -0.118 4.523 4.640 0.001 0.000 0.197 72 D C 1.895 178.124 176.300 -0.119 0.000 0.987 72 D CA 1.139 55.092 54.000 -0.077 0.000 0.829 72 D CB -0.137 40.623 40.800 -0.066 0.000 0.961 72 D HN 0.320 nan 8.370 nan 0.000 0.460 73 I N 0.252 120.712 120.570 -0.183 0.000 2.226 73 I HA -0.264 3.907 4.170 0.001 0.000 0.245 73 I C 2.219 178.150 176.117 -0.310 0.000 1.100 73 I CA 1.015 62.117 61.300 -0.330 0.000 1.374 73 I CB -0.429 37.197 38.000 -0.624 0.000 1.057 73 I HN 0.069 nan 8.210 nan 0.000 0.413 74 N N 0.826 119.406 118.700 -0.200 0.000 2.036 74 N HA -0.270 4.471 4.740 0.001 0.000 0.195 74 N C 1.911 177.375 175.510 -0.076 0.000 1.037 74 N CA 1.806 54.804 53.050 -0.087 0.000 0.855 74 N CB -0.087 38.399 38.487 -0.001 0.000 1.033 74 N HN 0.211 nan 8.380 nan 0.000 0.423 75 Q N -0.369 119.390 119.800 -0.068 0.000 2.061 75 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 75 Q C 1.997 177.961 176.000 -0.060 0.000 0.984 75 Q CA 1.347 57.119 55.803 -0.052 0.000 0.846 75 Q CB -0.492 28.220 28.738 -0.044 0.000 0.902 75 Q HN 0.602 nan 8.270 nan 0.000 0.421 76 Q N 0.513 120.264 119.800 -0.082 0.000 2.050 76 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 76 Q C 2.447 178.402 176.000 -0.075 0.000 0.980 76 Q CA 0.951 56.707 55.803 -0.078 0.000 0.840 76 Q CB -0.614 28.069 28.738 -0.092 0.000 0.898 76 Q HN 0.400 nan 8.270 nan 0.000 0.424 77 L N 0.186 121.349 121.223 -0.101 0.000 2.042 77 L HA -0.210 4.131 4.340 0.001 0.000 0.210 77 L C 2.479 179.323 176.870 -0.045 0.000 1.076 77 L CA 1.008 55.800 54.840 -0.079 0.000 0.749 77 L CB -0.644 41.356 42.059 -0.099 0.000 0.893 77 L HN 0.183 nan 8.230 nan 0.000 0.432 78 L N -0.429 120.771 121.223 -0.039 0.000 2.017 78 L HA -0.212 4.129 4.340 0.001 0.000 0.208 78 L C 2.662 179.519 176.870 -0.022 0.000 1.073 78 L CA 1.426 56.253 54.840 -0.023 0.000 0.745 78 L CB -0.486 41.562 42.059 -0.018 0.000 0.894 78 L HN 0.213 nan 8.230 nan 0.000 0.432 79 K N -0.341 120.043 120.400 -0.027 0.000 2.057 79 K HA -0.124 4.197 4.320 0.001 0.000 0.207 79 K C 2.052 178.639 176.600 -0.021 0.000 1.049 79 K CA 1.108 57.381 56.287 -0.023 0.000 0.931 79 K CB -0.255 32.230 32.500 -0.025 0.000 0.714 79 K HN 0.072 nan 8.250 nan 0.000 0.440 80 V N 1.516 121.414 119.914 -0.026 0.000 2.343 80 V HA -0.274 3.847 4.120 0.001 0.000 0.247 80 V C 2.366 178.450 176.094 -0.017 0.000 1.051 80 V CA 2.030 64.316 62.300 -0.023 0.000 1.036 80 V CB -0.700 31.105 31.823 -0.029 0.000 0.654 80 V HN 0.370 nan 8.190 nan 0.000 0.451 81 A N -0.086 122.724 122.820 -0.016 0.000 1.883 81 A HA -0.292 4.029 4.320 0.001 0.000 0.217 81 A C 2.020 179.599 177.584 -0.008 0.000 1.186 81 A CA 2.217 54.248 52.037 -0.010 0.000 0.624 81 A CB -0.718 18.277 19.000 -0.008 0.000 0.822 81 A HN 0.533 nan 8.150 nan 0.000 0.444 82 D N -0.047 120.347 120.400 -0.009 0.000 2.104 82 D HA -0.137 4.504 4.640 0.001 0.000 0.194 82 D C 1.868 178.163 176.300 -0.008 0.000 0.994 82 D CA 1.365 55.361 54.000 -0.008 0.000 0.830 82 D CB -0.370 40.425 40.800 -0.009 0.000 0.959 82 D HN 0.539 nan 8.370 nan 0.000 0.452 83 I N 0.609 121.173 120.570 -0.009 0.000 2.179 83 I HA -0.233 3.938 4.170 0.001 0.000 0.242 83 I C 2.438 178.550 176.117 -0.007 0.000 1.088 83 I CA 0.753 62.048 61.300 -0.009 0.000 1.357 83 I CB -0.166 37.828 38.000 -0.010 0.000 1.051 83 I HN -0.027 nan 8.210 nan 0.000 0.409 84 I N 0.493 121.059 120.570 -0.007 0.000 2.226 84 I HA -0.308 3.863 4.170 0.001 0.000 0.245 84 I C 2.613 178.728 176.117 -0.004 0.000 1.100 84 I CA 1.531 62.827 61.300 -0.006 0.000 1.374 84 I CB -0.376 37.620 38.000 -0.006 0.000 1.057 84 I HN 0.312 nan 8.210 nan 0.000 0.413 85 E N 0.614 120.812 120.200 -0.004 0.000 2.077 85 E HA -0.319 4.032 4.350 0.001 0.000 0.193 85 E C 2.164 178.762 176.600 -0.003 0.000 0.989 85 E CA 1.354 57.752 56.400 -0.003 0.000 0.800 85 E CB 0.046 29.744 29.700 -0.003 0.000 0.746 85 E HN 0.298 nan 8.360 nan 0.000 0.452 86 Q N 0.066 119.864 119.800 -0.004 0.000 2.124 86 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 86 Q C 1.957 177.955 176.000 -0.003 0.000 0.977 86 Q CA 2.337 58.138 55.803 -0.003 0.000 0.850 86 Q CB -0.465 28.270 28.738 -0.004 0.000 0.901 86 Q HN 0.232 nan 8.270 nan 0.000 0.429 87 T N 1.128 115.680 114.554 -0.004 0.000 2.652 87 T HA -0.155 4.196 4.350 0.001 0.000 0.267 87 T C 1.108 175.807 174.700 -0.003 0.000 1.039 87 T CA 1.466 63.565 62.100 -0.003 0.000 1.153 87 T CB -0.491 68.375 68.868 -0.004 0.000 0.863 87 T HN 0.381 nan 8.240 nan 0.000 0.428 88 D N 1.301 121.700 120.400 -0.002 0.000 2.123 88 D HA -0.062 4.579 4.640 0.001 0.000 0.196 88 D C 2.355 178.654 176.300 -0.001 0.000 0.992 88 D CA 1.337 55.336 54.000 -0.002 0.000 0.833 88 D CB -0.525 40.274 40.800 -0.001 0.000 0.954 88 D HN 0.423 nan 8.370 nan 0.000 0.455 89 A N 1.179 123.998 122.820 -0.002 0.000 1.877 89 A HA -0.193 4.128 4.320 0.001 0.000 0.216 89 A C 1.847 179.430 177.584 -0.002 0.000 1.186 89 A CA 1.798 53.834 52.037 -0.001 0.000 0.620 89 A CB -0.416 18.583 19.000 -0.002 0.000 0.822 89 A HN 0.033 nan 8.150 nan 0.000 0.443 90 D N -0.021 120.378 120.400 -0.002 0.000 2.117 90 D HA -0.098 4.542 4.640 0.001 0.000 0.197 90 D C 1.803 178.102 176.300 -0.002 0.000 0.987 90 D CA 1.071 55.070 54.000 -0.002 0.000 0.829 90 D CB -0.344 40.454 40.800 -0.002 0.000 0.961 90 D HN 0.514 nan 8.370 nan 0.000 0.460 91 I N 0.882 121.451 120.570 -0.002 0.000 2.394 91 I HA -0.206 3.965 4.170 0.001 0.000 0.251 91 I C 2.369 178.485 176.117 -0.001 0.000 1.136 91 I CA 0.667 61.966 61.300 -0.001 0.000 1.425 91 I CB -0.097 37.903 38.000 -0.001 0.000 1.079 91 I HN -0.075 nan 8.210 nan 0.000 0.425 92 A N 0.270 123.089 122.820 -0.001 0.000 1.858 92 A HA -0.199 4.121 4.320 0.001 0.000 0.216 92 A C 2.493 180.077 177.584 -0.001 0.000 1.190 92 A CA 2.191 54.227 52.037 -0.001 0.000 0.617 92 A CB -0.819 18.180 19.000 -0.001 0.000 0.827 92 A HN 0.361 nan 8.150 nan 0.000 0.443 93 S N -0.518 115.181 115.700 -0.001 0.000 2.359 93 S HA -0.254 4.216 4.470 0.001 0.000 0.223 93 S C 2.107 176.706 174.600 -0.001 0.000 1.039 93 S CA 1.743 59.943 58.200 -0.001 0.000 1.042 93 S CB -0.431 62.768 63.200 -0.001 0.000 0.915 93 S HN 0.643 nan 8.310 nan 0.000 0.439 94 Q N 0.944 120.744 119.800 -0.001 0.000 2.268 94 Q HA -0.045 4.296 4.340 0.001 0.000 0.210 94 Q C 0.431 176.431 176.000 -0.001 0.000 0.988 94 Q CA 1.314 57.116 55.803 -0.001 0.000 0.883 94 Q CB -0.318 28.419 28.738 -0.001 0.000 0.911 94 Q HN 0.612 nan 8.270 nan 0.000 0.430 95 I N 0.000 120.570 120.570 -0.001 0.000 2.984 95 I HA 0.000 4.171 4.170 0.001 0.000 0.288 95 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 95 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 95 I HN 0.000 nan 8.210 nan 0.000 0.494