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 1bgs_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 2 K N 1.512 121.908 120.400 -0.006 0.000 2.323 2 K HA 0.693 5.013 4.320 -0.000 0.000 0.259 2 K C -1.561 175.027 176.600 -0.020 0.000 0.947 2 K CA -0.290 55.993 56.287 -0.007 0.000 0.819 2 K CB 1.832 34.328 32.500 -0.007 0.000 1.109 2 K HN 0.225 nan 8.250 nan 0.000 0.429 3 A N 3.561 126.363 122.820 -0.029 0.000 2.331 3 A HA 0.681 5.001 4.320 -0.000 0.000 0.320 3 A C -1.252 176.285 177.584 -0.078 0.000 1.138 3 A CA -0.734 51.269 52.037 -0.056 0.000 0.790 3 A CB 1.363 20.326 19.000 -0.062 0.000 1.206 3 A HN 0.465 nan 8.150 nan 0.000 0.470 4 V N 4.101 123.965 119.914 -0.083 0.000 2.409 4 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 4 V C -0.450 175.565 176.094 -0.130 0.000 1.020 4 V CA -0.164 62.088 62.300 -0.080 0.000 0.848 4 V CB 1.319 33.117 31.823 -0.042 0.000 0.990 4 V HN 0.760 nan 8.190 nan 0.000 0.430 5 I N 4.506 124.960 120.570 -0.193 0.000 2.354 5 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 5 I C -0.110 175.960 176.117 -0.079 0.000 0.989 5 I CA -0.339 60.801 61.300 -0.266 0.000 1.188 5 I CB 1.458 39.022 38.000 -0.728 0.000 1.342 5 I HN 0.546 nan 8.210 nan 0.000 0.457 6 N N 4.139 122.822 118.700 -0.029 0.000 2.485 6 N HA 0.237 4.977 4.740 -0.000 0.000 0.243 6 N C 1.145 176.704 175.510 0.081 0.000 0.987 6 N CA -0.074 53.003 53.050 0.044 0.000 0.940 6 N CB 1.673 40.174 38.487 0.022 0.000 1.122 6 N HN 0.791 nan 8.380 nan 0.000 0.509 7 G N 1.679 110.587 108.800 0.179 0.000 2.450 7 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 7 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 7 G C 1.029 175.987 174.900 0.097 0.000 1.130 7 G CA 0.809 46.032 45.100 0.206 0.000 0.760 7 G HN 0.538 nan 8.290 nan 0.000 0.557 8 E N 0.831 121.070 120.200 0.067 0.000 2.268 8 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 8 E C 1.910 178.527 176.600 0.028 0.000 0.995 8 E CA 0.975 57.397 56.400 0.037 0.000 0.836 8 E CB -0.218 29.499 29.700 0.029 0.000 0.763 8 E HN 0.763 nan 8.360 nan 0.000 0.491 9 Q N 0.834 120.652 119.800 0.030 0.000 2.302 9 Q HA 0.253 4.593 4.340 -0.000 0.000 0.332 9 Q C -0.477 175.534 176.000 0.018 0.000 0.913 9 Q CA -0.210 55.604 55.803 0.018 0.000 1.098 9 Q CB 0.343 29.088 28.738 0.012 0.000 1.236 9 Q HN 0.098 nan 8.270 nan 0.000 0.436 10 I N 2.018 122.604 120.570 0.027 0.000 2.405 10 I HA 0.281 4.451 4.170 -0.000 0.000 0.280 10 I C 0.332 176.463 176.117 0.023 0.000 1.027 10 I CA -0.444 60.873 61.300 0.028 0.000 1.161 10 I CB 1.261 39.294 38.000 0.056 0.000 1.300 10 I HN 0.271 nan 8.210 nan 0.000 0.463 11 R N 3.259 123.769 120.500 0.018 0.000 2.466 11 R HA 0.291 4.631 4.340 -0.000 0.000 0.279 11 R C -0.106 176.204 176.300 0.017 0.000 0.976 11 R CA -0.039 56.069 56.100 0.014 0.000 1.081 11 R CB 0.251 30.558 30.300 0.011 0.000 1.215 11 R HN 0.691 nan 8.270 nan 0.000 0.546 12 S N -1.559 114.156 115.700 0.024 0.000 2.611 12 S HA 0.142 4.612 4.470 -0.000 0.000 0.270 12 S C 0.362 174.987 174.600 0.042 0.000 1.131 12 S CA -0.865 57.354 58.200 0.032 0.000 0.826 12 S CB 0.478 63.698 63.200 0.034 0.000 1.095 12 S HN -0.043 nan 8.310 nan 0.000 0.461 13 I N 1.967 122.570 120.570 0.055 0.000 2.394 13 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 13 I C 2.102 178.282 176.117 0.105 0.000 1.136 13 I CA 1.988 63.327 61.300 0.065 0.000 1.425 13 I CB -0.748 37.310 38.000 0.096 0.000 1.079 13 I HN 0.734 nan 8.210 nan 0.000 0.425 14 S N 0.582 116.353 115.700 0.119 0.000 2.359 14 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 14 S C 1.680 176.342 174.600 0.103 0.000 1.035 14 S CA 1.693 59.973 58.200 0.133 0.000 1.018 14 S CB -0.624 62.625 63.200 0.082 0.000 0.876 14 S HN 0.513 nan 8.310 nan 0.000 0.448 15 D N 1.290 121.725 120.400 0.059 0.000 2.144 15 D HA -0.001 4.639 4.640 -0.000 0.000 0.199 15 D C 1.847 178.156 176.300 0.016 0.000 0.984 15 D CA 0.489 54.510 54.000 0.035 0.000 0.834 15 D CB -0.369 40.445 40.800 0.023 0.000 0.955 15 D HN 0.223 nan 8.370 nan 0.000 0.465 16 L N 0.228 121.448 121.223 -0.005 0.000 2.017 16 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 16 L C 2.317 179.136 176.870 -0.085 0.000 1.073 16 L CA 1.331 56.124 54.840 -0.078 0.000 0.745 16 L CB -0.201 41.795 42.059 -0.105 0.000 0.894 16 L HN 0.239 nan 8.230 nan 0.000 0.432 17 H N -0.668 118.457 119.070 0.091 0.000 2.423 17 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 17 H C 2.298 177.700 175.328 0.124 0.000 1.075 17 H CA 0.939 57.090 56.048 0.172 0.000 1.342 17 H CB 0.206 30.116 29.762 0.247 0.000 1.395 17 H HN 0.433 nan 8.280 nan 0.000 0.530 18 Q N 0.056 119.959 119.800 0.171 0.000 2.046 18 Q HA -0.078 4.261 4.340 -0.000 0.000 0.200 18 Q C 2.305 178.313 176.000 0.014 0.000 0.975 18 Q CA 1.243 57.096 55.803 0.083 0.000 0.836 18 Q CB -0.788 27.981 28.738 0.052 0.000 0.896 18 Q HN 0.401 nan 8.270 nan 0.000 0.428 19 T N 2.153 116.698 114.554 -0.016 0.000 2.652 19 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 19 T C 1.925 176.574 174.700 -0.086 0.000 1.039 19 T CA 1.070 63.132 62.100 -0.063 0.000 1.153 19 T CB -0.345 68.463 68.868 -0.100 0.000 0.863 19 T HN 0.032 nan 8.240 nan 0.000 0.428 20 L N 1.233 122.401 121.223 -0.090 0.000 2.079 20 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 20 L C 2.407 179.175 176.870 -0.170 0.000 1.081 20 L CA 1.696 56.474 54.840 -0.104 0.000 0.752 20 L CB -0.662 41.365 42.059 -0.052 0.000 0.896 20 L HN 0.185 nan 8.230 nan 0.000 0.433 21 K N -0.740 119.553 120.400 -0.178 0.000 2.032 21 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 21 K C 2.244 178.760 176.600 -0.140 0.000 1.048 21 K CA 1.775 57.925 56.287 -0.228 0.000 0.927 21 K CB 0.017 32.456 32.500 -0.102 0.000 0.712 21 K HN 0.059 nan 8.250 nan 0.000 0.441 22 K N 1.008 121.358 120.400 -0.084 0.000 2.007 22 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 22 K C 1.881 178.444 176.600 -0.063 0.000 1.047 22 K CA 1.610 57.860 56.287 -0.061 0.000 0.937 22 K CB -0.081 32.393 32.500 -0.043 0.000 0.718 22 K HN 0.055 nan 8.250 nan 0.000 0.438 23 E N 0.409 120.567 120.200 -0.071 0.000 2.118 23 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 23 E C 1.791 178.356 176.600 -0.057 0.000 0.992 23 E CA 1.134 57.494 56.400 -0.066 0.000 0.804 23 E CB -0.039 29.611 29.700 -0.083 0.000 0.741 23 E HN 0.385 nan 8.360 nan 0.000 0.458 24 L N -0.407 120.772 121.223 -0.073 0.000 2.607 24 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 24 L C 0.542 177.385 176.870 -0.044 0.000 1.123 24 L CA 0.110 54.916 54.840 -0.056 0.000 0.890 24 L CB -0.017 42.002 42.059 -0.067 0.000 1.103 24 L HN -0.057 nan 8.230 nan 0.000 0.468 25 A N 0.902 123.690 122.820 -0.053 0.000 2.416 25 A HA -0.194 4.126 4.320 -0.000 0.000 0.293 25 A C -0.093 177.514 177.584 0.039 0.000 1.452 25 A CA 0.208 52.241 52.037 -0.007 0.000 0.738 25 A CB -1.974 17.045 19.000 0.032 0.000 1.123 25 A HN 0.186 nan 8.150 nan 0.000 0.389 26 L N 1.662 122.787 121.223 -0.164 0.000 2.439 26 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 26 L C -1.145 175.409 176.870 -0.527 0.000 1.153 26 L CA -1.543 53.036 54.840 -0.434 0.000 0.808 26 L CB -0.017 41.663 42.059 -0.631 0.000 1.126 26 L HN 0.461 nan 8.230 nan 0.000 0.460 27 P HA -0.018 nan 4.420 nan 0.000 0.268 27 P C 0.160 177.122 177.300 -0.563 0.000 1.208 27 P CA -0.204 62.277 63.100 -1.031 0.000 0.777 27 P CB 0.677 31.050 31.700 -2.211 0.000 0.875 28 E N 1.174 121.204 120.200 -0.283 0.000 2.268 28 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 28 E C 1.442 178.010 176.600 -0.053 0.000 0.995 28 E CA 1.165 57.505 56.400 -0.100 0.000 0.836 28 E CB -0.328 29.373 29.700 0.002 0.000 0.763 28 E HN 0.605 nan 8.360 nan 0.000 0.491 29 Y N -1.644 118.606 120.300 -0.084 0.000 2.529 29 Y HA 0.072 4.622 4.550 -0.000 0.000 0.290 29 Y C 0.397 176.247 175.900 -0.083 0.000 1.177 29 Y CA -0.938 57.115 58.100 -0.077 0.000 1.305 29 Y CB -1.297 37.115 38.460 -0.080 0.000 1.047 29 Y HN -0.168 nan 8.280 nan 0.000 0.522 30 Y N 2.779 122.892 120.300 -0.312 0.000 2.881 30 Y HA 0.192 4.741 4.550 -0.000 0.000 0.335 30 Y C 1.507 177.332 175.900 -0.125 0.000 1.263 30 Y CA 0.047 57.986 58.100 -0.269 0.000 1.572 30 Y CB 0.975 39.243 38.460 -0.319 0.000 1.237 30 Y HN 0.309 nan 8.280 nan 0.000 0.568 31 G N 3.642 112.084 108.800 -0.596 0.000 2.920 31 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.208 31 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.208 31 G C 0.046 174.501 174.900 -0.741 0.000 1.159 31 G CA 0.295 45.104 45.100 -0.486 0.000 0.784 31 G HN 0.913 nan 8.290 nan 0.000 0.535 32 E N -0.502 118.816 120.200 -1.469 0.000 2.271 32 E HA -0.231 4.119 4.350 -0.000 0.000 0.223 32 E C -0.191 175.710 176.600 -1.165 0.000 1.223 32 E CA 0.652 56.251 56.400 -1.334 0.000 0.704 32 E CB -1.735 27.592 29.700 -0.621 0.000 1.194 32 E HN 0.858 nan 8.360 nan 0.000 0.375 33 N N -2.020 116.175 118.700 -0.842 0.000 3.020 33 N HA 0.330 5.069 4.740 -0.000 0.000 0.248 33 N C -0.103 175.387 175.510 -0.033 0.000 1.480 33 N CA -0.964 51.889 53.050 -0.329 0.000 0.874 33 N CB 0.159 38.523 38.487 -0.204 0.000 1.433 33 N HN -0.080 nan 8.380 nan 0.000 0.530 34 L N 0.201 121.477 121.223 0.088 0.000 2.141 34 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 34 L C 1.178 178.130 176.870 0.136 0.000 1.094 34 L CA 1.604 56.534 54.840 0.150 0.000 0.763 34 L CB -1.138 40.993 42.059 0.121 0.000 0.908 34 L HN 0.681 nan 8.230 nan 0.000 0.437 35 D N -0.785 119.664 120.400 0.082 0.000 2.149 35 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 35 D C 2.161 178.556 176.300 0.158 0.000 0.972 35 D CA 1.285 55.354 54.000 0.115 0.000 0.835 35 D CB 0.216 41.048 40.800 0.054 0.000 0.966 35 D HN 0.290 nan 8.370 nan 0.000 0.476 36 A N 1.153 124.011 122.820 0.063 0.000 1.902 36 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 36 A C 2.158 179.872 177.584 0.216 0.000 1.181 36 A CA 0.892 52.961 52.037 0.053 0.000 0.623 36 A CB -0.597 18.270 19.000 -0.222 0.000 0.818 36 A HN 0.221 nan 8.150 nan 0.000 0.443 37 L N -0.892 120.504 121.223 0.288 0.000 2.093 37 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 37 L C 2.209 179.178 176.870 0.165 0.000 1.085 37 L CA 1.886 56.902 54.840 0.293 0.000 0.755 37 L CB -0.734 41.496 42.059 0.285 0.000 0.904 37 L HN 0.687 nan 8.230 nan 0.000 0.435 38 W N 0.585 121.901 121.300 0.028 0.000 2.333 38 W HA -0.303 4.357 4.660 -0.000 0.000 0.316 38 W C 2.102 178.645 176.519 0.040 0.000 1.215 38 W CA 1.885 59.236 57.345 0.009 0.000 1.278 38 W CB -0.324 29.149 29.460 0.022 0.000 1.154 38 W HN 0.418 nan 8.180 nan 0.000 0.486 39 D N 0.459 120.923 120.400 0.106 0.000 2.123 39 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 39 D C 2.275 178.573 176.300 -0.004 0.000 0.992 39 D CA 2.532 56.548 54.000 0.027 0.000 0.833 39 D CB -0.438 40.451 40.800 0.148 0.000 0.954 39 D HN 0.086 nan 8.370 nan 0.000 0.455 40 A N -0.363 122.468 122.820 0.019 0.000 1.897 40 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 40 A C 2.032 179.606 177.584 -0.018 0.000 1.181 40 A CA 0.761 52.802 52.037 0.006 0.000 0.620 40 A CB -0.577 18.360 19.000 -0.105 0.000 0.821 40 A HN 0.297 nan 8.150 nan 0.000 0.443 41 L N 0.444 121.598 121.223 -0.116 0.000 2.093 41 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 41 L C 2.643 179.457 176.870 -0.093 0.000 1.085 41 L CA 2.451 57.226 54.840 -0.109 0.000 0.755 41 L CB -1.143 40.790 42.059 -0.210 0.000 0.904 41 L HN 0.635 nan 8.230 nan 0.000 0.435 42 T N -4.891 109.482 114.554 -0.301 0.000 3.081 42 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 42 T C 1.174 175.817 174.700 -0.096 0.000 1.100 42 T CA 0.522 62.445 62.100 -0.294 0.000 1.038 42 T CB 0.183 68.644 68.868 -0.678 0.000 0.962 42 T HN 0.283 nan 8.240 nan 0.000 0.516 43 G N -0.699 108.098 108.800 -0.005 0.000 5.253 43 G HA2 0.362 4.321 3.960 -0.000 0.000 0.238 43 G HA3 0.362 4.321 3.960 -0.000 0.000 0.238 43 G C -0.015 175.000 174.900 0.191 0.000 0.867 43 G CA -0.339 44.807 45.100 0.076 0.000 0.717 43 G HN 0.340 nan 8.290 nan 0.000 0.405 44 W N -0.045 121.206 121.300 -0.083 0.000 4.104 44 W HA 0.216 4.876 4.660 0.000 0.000 0.160 44 W C -0.943 175.475 176.519 -0.168 0.000 0.955 44 W CA 0.280 57.565 57.345 -0.099 0.000 1.538 44 W CB 0.303 29.704 29.460 -0.099 0.000 0.551 44 W HN -0.082 nan 8.180 nan 0.000 0.972 45 V N 3.601 123.517 119.914 0.002 0.000 2.715 45 V HA 0.031 4.151 4.120 -0.000 0.000 0.299 45 V C 0.543 176.315 176.094 -0.535 0.000 1.054 45 V CA 0.568 62.733 62.300 -0.225 0.000 1.077 45 V CB 1.188 32.864 31.823 -0.244 0.000 0.972 45 V HN -0.014 nan 8.190 nan 0.000 0.484 46 E N 3.408 123.337 120.200 -0.452 0.000 2.316 46 E HA 0.205 4.555 4.350 -0.000 0.000 0.275 46 E C -1.545 174.716 176.600 -0.565 0.000 1.029 46 E CA -0.254 55.913 56.400 -0.389 0.000 0.871 46 E CB 0.651 30.225 29.700 -0.209 0.000 1.022 46 E HN 0.560 nan 8.360 nan 0.000 0.418 47 Y N 2.951 123.239 120.300 -0.020 0.000 2.602 47 Y HA 0.330 4.880 4.550 -0.000 0.000 0.330 47 Y C -1.626 174.268 175.900 -0.010 0.000 1.114 47 Y CA -2.414 55.681 58.100 -0.007 0.000 1.182 47 Y CB 0.545 38.999 38.460 -0.010 0.000 1.305 47 Y HN 0.513 nan 8.280 nan 0.000 0.502 48 P HA -0.000 nan 4.420 nan 0.000 0.264 48 P C -1.106 176.315 177.300 0.202 0.000 1.179 48 P CA 0.192 63.419 63.100 0.212 0.000 0.763 48 P CB 0.759 32.521 31.700 0.104 0.000 0.806 49 L N 3.647 125.030 121.223 0.267 0.000 2.386 49 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 49 L C -1.141 175.808 176.870 0.131 0.000 0.993 49 L CA -0.777 54.175 54.840 0.187 0.000 0.819 49 L CB 2.322 44.545 42.059 0.274 0.000 1.294 49 L HN 0.104 nan 8.230 nan 0.000 0.414 50 V N 5.966 125.923 119.914 0.072 0.000 2.326 50 V HA 0.400 4.520 4.120 -0.000 0.000 0.281 50 V C -0.358 175.742 176.094 0.010 0.000 1.015 50 V CA -0.503 61.821 62.300 0.039 0.000 0.823 50 V CB 1.315 33.152 31.823 0.023 0.000 1.009 50 V HN 0.710 nan 8.190 nan 0.000 0.436 51 L N 4.848 126.061 121.223 -0.016 0.000 2.305 51 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 51 L C 0.098 176.936 176.870 -0.053 0.000 1.085 51 L CA 0.599 55.382 54.840 -0.095 0.000 0.813 51 L CB 1.086 42.991 42.059 -0.256 0.000 1.157 51 L HN 0.703 nan 8.230 nan 0.000 0.436 52 E N 5.269 125.446 120.200 -0.039 0.000 2.186 52 E HA 0.122 4.472 4.350 -0.000 0.000 0.255 52 E C -1.919 174.728 176.600 0.077 0.000 0.881 52 E CA -0.621 55.789 56.400 0.018 0.000 0.752 52 E CB 0.749 30.456 29.700 0.010 0.000 1.176 52 E HN 0.602 nan 8.360 nan 0.000 0.421 53 W N 5.737 127.000 121.300 -0.063 0.000 2.329 53 W HA 0.382 5.042 4.660 -0.000 0.000 0.312 53 W C -0.663 175.874 176.519 0.030 0.000 1.054 53 W CA -0.918 56.421 57.345 -0.011 0.000 1.245 53 W CB 0.856 30.318 29.460 0.002 0.000 1.255 53 W HN 0.546 nan 8.180 nan 0.000 0.436 54 R N 3.860 124.610 120.500 0.416 0.000 2.668 54 R HA 0.244 4.584 4.340 -0.000 0.000 0.279 54 R C 0.227 176.703 176.300 0.294 0.000 0.976 54 R CA -0.671 55.582 56.100 0.253 0.000 0.978 54 R CB 1.089 31.477 30.300 0.147 0.000 1.133 54 R HN 0.297 nan 8.270 nan 0.000 0.484 55 Q N 1.206 121.110 119.800 0.173 0.000 2.453 55 Q HA -0.261 4.079 4.340 -0.000 0.000 0.294 55 Q C 0.334 176.402 176.000 0.114 0.000 1.295 55 Q CA 0.537 56.414 55.803 0.123 0.000 0.853 55 Q CB -1.680 27.118 28.738 0.099 0.000 1.193 55 Q HN 0.726 nan 8.270 nan 0.000 0.461 56 F N 1.032 120.930 119.950 -0.088 0.000 2.161 56 F HA -0.196 4.331 4.527 0.000 0.000 0.300 56 F C 1.953 177.630 175.800 -0.204 0.000 1.089 56 F CA 2.150 59.953 58.000 -0.328 0.000 1.282 56 F CB 0.331 39.014 39.000 -0.527 0.000 1.010 56 F HN 0.150 nan 8.300 nan 0.000 0.485 57 E N -0.123 119.981 120.200 -0.160 0.000 2.216 57 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 57 E C 2.175 178.658 176.600 -0.196 0.000 0.988 57 E CA 0.536 56.801 56.400 -0.224 0.000 0.834 57 E CB -0.113 29.548 29.700 -0.065 0.000 0.772 57 E HN 0.557 nan 8.360 nan 0.000 0.479 58 Q N 0.230 119.964 119.800 -0.110 0.000 2.096 58 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 58 Q C 2.310 178.258 176.000 -0.087 0.000 0.982 58 Q CA 1.791 57.553 55.803 -0.068 0.000 0.850 58 Q CB -0.417 28.311 28.738 -0.016 0.000 0.901 58 Q HN 0.262 nan 8.270 nan 0.000 0.422 59 S N 0.700 116.336 115.700 -0.108 0.000 2.355 59 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 59 S C 1.944 176.426 174.600 -0.197 0.000 1.031 59 S CA 0.897 59.050 58.200 -0.079 0.000 0.993 59 S CB -0.229 63.026 63.200 0.091 0.000 0.859 59 S HN 0.185 nan 8.310 nan 0.000 0.453 60 K N 1.093 121.219 120.400 -0.457 0.000 2.074 60 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 60 K C 2.575 179.052 176.600 -0.206 0.000 1.048 60 K CA 1.949 57.974 56.287 -0.436 0.000 0.926 60 K CB -0.305 31.847 32.500 -0.580 0.000 0.713 60 K HN 0.580 nan 8.250 nan 0.000 0.444 61 Q N 0.045 119.747 119.800 -0.163 0.000 2.002 61 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 61 Q C 1.896 177.859 176.000 -0.062 0.000 0.988 61 Q CA 1.480 57.229 55.803 -0.090 0.000 0.843 61 Q CB -0.074 28.622 28.738 -0.069 0.000 0.908 61 Q HN 0.210 nan 8.270 nan 0.000 0.420 62 L N 0.501 121.691 121.223 -0.054 0.000 2.612 62 L HA 0.003 4.343 4.340 -0.000 0.000 0.230 62 L C 1.330 178.193 176.870 -0.013 0.000 1.140 62 L CA 0.716 55.540 54.840 -0.025 0.000 0.896 62 L CB 0.212 42.262 42.059 -0.015 0.000 1.065 62 L HN 0.296 nan 8.230 nan 0.000 0.447 63 T N -5.173 109.368 114.554 -0.021 0.000 3.085 63 T HA 0.108 4.458 4.350 -0.000 0.000 0.264 63 T C 0.725 175.428 174.700 0.005 0.000 1.019 63 T CA -0.370 61.732 62.100 0.004 0.000 0.910 63 T CB 0.001 68.880 68.868 0.018 0.000 1.059 63 T HN 0.231 nan 8.240 nan 0.000 0.542 64 E N 1.974 122.168 120.200 -0.009 0.000 2.297 64 E HA -0.281 4.068 4.350 -0.000 0.000 0.228 64 E C -0.444 176.155 176.600 -0.002 0.000 1.213 64 E CA 0.662 57.058 56.400 -0.006 0.000 0.712 64 E CB -2.087 27.616 29.700 0.006 0.000 1.202 64 E HN 0.880 nan 8.360 nan 0.000 0.376 65 N N -3.208 115.479 118.700 -0.022 0.000 2.708 65 N HA -0.285 4.455 4.740 -0.000 0.000 0.251 65 N C 0.990 176.514 175.510 0.024 0.000 1.123 65 N CA 0.421 53.459 53.050 -0.020 0.000 0.739 65 N CB -1.225 37.259 38.487 -0.005 0.000 1.113 65 N HN 0.504 nan 8.380 nan 0.000 0.561 66 G N 0.335 109.158 108.800 0.038 0.000 2.422 66 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 66 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 66 G C 1.630 176.606 174.900 0.126 0.000 1.140 66 G CA 0.922 46.070 45.100 0.080 0.000 0.775 66 G HN 0.559 nan 8.290 nan 0.000 0.545 67 A N 0.978 123.857 122.820 0.098 0.000 1.948 67 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 67 A C 2.154 179.906 177.584 0.280 0.000 1.177 67 A CA 2.339 54.489 52.037 0.188 0.000 0.636 67 A CB -0.387 18.525 19.000 -0.146 0.000 0.815 67 A HN 0.426 nan 8.150 nan 0.000 0.449 68 E N -0.035 120.276 120.200 0.185 0.000 2.150 68 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 68 E C 2.103 178.832 176.600 0.214 0.000 0.985 68 E CA 1.423 57.971 56.400 0.246 0.000 0.814 68 E CB -0.286 29.508 29.700 0.156 0.000 0.752 68 E HN 0.474 nan 8.360 nan 0.000 0.466 69 S N -0.627 115.188 115.700 0.191 0.000 2.402 69 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 69 S C 1.939 176.687 174.600 0.247 0.000 1.021 69 S CA 1.033 59.340 58.200 0.178 0.000 0.974 69 S CB -0.146 63.140 63.200 0.144 0.000 0.800 69 S HN 0.422 nan 8.310 nan 0.000 0.484 70 V N 0.483 120.601 119.914 0.340 0.000 2.788 70 V HA 0.118 4.238 4.120 -0.000 0.000 0.251 70 V C 1.903 178.364 176.094 0.613 0.000 1.068 70 V CA 0.907 63.468 62.300 0.435 0.000 1.090 70 V CB -0.492 31.580 31.823 0.416 0.000 0.710 70 V HN 0.385 nan 8.190 nan 0.000 0.467 71 L N 0.598 122.154 121.223 0.557 0.000 2.083 71 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 71 L C 2.411 179.493 176.870 0.354 0.000 1.083 71 L CA 2.154 57.266 54.840 0.453 0.000 0.752 71 L CB -0.752 41.364 42.059 0.095 0.000 0.899 71 L HN 0.360 nan 8.230 nan 0.000 0.433 72 Q N -1.168 118.790 119.800 0.262 0.000 2.311 72 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 72 Q C 2.097 178.227 176.000 0.217 0.000 0.954 72 Q CA 1.200 57.118 55.803 0.192 0.000 0.885 72 Q CB -0.175 28.636 28.738 0.121 0.000 0.963 72 Q HN 0.465 nan 8.270 nan 0.000 0.471 73 V N -0.369 119.701 119.914 0.261 0.000 2.358 73 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 73 V C 1.539 177.799 176.094 0.277 0.000 1.047 73 V CA 1.449 63.895 62.300 0.244 0.000 1.035 73 V CB -0.599 31.341 31.823 0.195 0.000 0.658 73 V HN 0.270 nan 8.190 nan 0.000 0.452 74 F N 0.425 120.517 119.950 0.237 0.000 2.216 74 F HA -0.102 4.424 4.527 -0.000 0.000 0.300 74 F C 2.607 178.507 175.800 0.166 0.000 1.085 74 F CA 1.486 59.605 58.000 0.199 0.000 1.326 74 F CB -0.325 38.783 39.000 0.180 0.000 1.027 74 F HN -0.013 nan 8.300 nan 0.000 0.497 75 R N 0.063 120.766 120.500 0.338 0.000 2.075 75 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 75 R C 2.029 178.443 176.300 0.190 0.000 1.114 75 R CA 1.304 57.530 56.100 0.210 0.000 0.972 75 R CB -0.397 29.989 30.300 0.144 0.000 0.869 75 R HN 0.346 nan 8.270 nan 0.000 0.437 76 E N 0.775 121.106 120.200 0.218 0.000 2.077 76 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 76 E C 2.026 178.856 176.600 0.382 0.000 0.989 76 E CA 1.281 57.825 56.400 0.239 0.000 0.800 76 E CB -0.122 29.670 29.700 0.152 0.000 0.746 76 E HN 0.329 nan 8.360 nan 0.000 0.452 77 A N 1.581 124.670 122.820 0.449 0.000 1.933 77 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 77 A C 2.060 179.697 177.584 0.088 0.000 1.175 77 A CA 1.740 53.898 52.037 0.202 0.000 0.628 77 A CB -0.379 18.630 19.000 0.016 0.000 0.814 77 A HN 0.087 nan 8.150 nan 0.000 0.444 78 K N -0.290 120.178 120.400 0.112 0.000 2.026 78 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 78 K C 2.087 178.715 176.600 0.046 0.000 1.048 78 K CA 1.241 57.559 56.287 0.053 0.000 0.929 78 K CB -0.351 32.200 32.500 0.085 0.000 0.713 78 K HN 0.339 nan 8.250 nan 0.000 0.439 79 A N 0.994 123.865 122.820 0.084 0.000 2.019 79 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 79 A C 1.715 179.341 177.584 0.069 0.000 1.164 79 A CA 1.444 53.523 52.037 0.069 0.000 0.644 79 A CB -0.347 18.700 19.000 0.079 0.000 0.805 79 A HN 0.443 nan 8.150 nan 0.000 0.449 80 E N -1.857 118.402 120.200 0.098 0.000 2.481 80 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 80 E C 1.211 177.822 176.600 0.018 0.000 1.047 80 E CA 0.464 56.917 56.400 0.089 0.000 0.867 80 E CB -0.002 29.795 29.700 0.163 0.000 0.858 80 E HN 0.728 nan 8.360 nan 0.000 0.513 81 G N 0.529 109.316 108.800 -0.021 0.000 2.367 81 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.181 81 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.181 81 G C 0.348 175.161 174.900 -0.146 0.000 1.000 81 G CA -0.177 44.887 45.100 -0.061 0.000 0.693 81 G HN 0.381 nan 8.290 nan 0.000 0.480 82 A N 0.673 123.363 122.820 -0.217 0.000 2.511 82 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 82 A C 0.317 177.653 177.584 -0.413 0.000 1.069 82 A CA 0.828 52.575 52.037 -0.483 0.000 0.763 82 A CB 0.284 18.969 19.000 -0.526 0.000 1.001 82 A HN 0.325 nan 8.150 nan 0.000 0.498 83 D N 2.533 122.617 120.400 -0.527 0.000 2.551 83 D HA 0.350 4.990 4.640 -0.000 0.000 0.223 83 D C -0.379 175.869 176.300 -0.088 0.000 1.144 83 D CA 0.220 54.091 54.000 -0.215 0.000 1.025 83 D CB -0.603 40.126 40.800 -0.118 0.000 1.085 83 D HN 0.381 nan 8.370 nan 0.000 0.506 84 I N 1.190 121.742 120.570 -0.030 0.000 2.474 84 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 84 I C 0.244 176.402 176.117 0.068 0.000 1.005 84 I CA -0.779 60.582 61.300 0.101 0.000 1.113 84 I CB 2.323 40.440 38.000 0.196 0.000 1.289 84 I HN -0.087 nan 8.210 nan 0.000 0.436 85 T N 6.500 121.093 114.554 0.066 0.000 2.792 85 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 85 T C -0.276 174.438 174.700 0.023 0.000 0.990 85 T CA -0.301 61.820 62.100 0.035 0.000 0.960 85 T CB 1.092 69.975 68.868 0.026 0.000 0.939 85 T HN 0.270 nan 8.240 nan 0.000 0.439 86 I N 3.977 124.551 120.570 0.007 0.000 2.378 86 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 86 I C -0.472 175.632 176.117 -0.022 0.000 0.992 86 I CA -0.690 60.599 61.300 -0.019 0.000 1.154 86 I CB 1.458 39.444 38.000 -0.023 0.000 1.315 86 I HN 0.480 nan 8.210 nan 0.000 0.448 87 I N 7.451 128.013 120.570 -0.012 0.000 2.420 87 I HA 0.311 4.481 4.170 -0.000 0.000 0.282 87 I C -0.655 175.462 176.117 -0.000 0.000 1.019 87 I CA -0.360 60.935 61.300 -0.008 0.000 1.130 87 I CB 1.151 39.154 38.000 0.006 0.000 1.262 87 I HN 0.336 nan 8.210 nan 0.000 0.454 88 L N 6.945 128.136 121.223 -0.054 0.000 2.261 88 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 88 L C 0.198 177.044 176.870 -0.040 0.000 1.059 88 L CA 0.088 54.868 54.840 -0.100 0.000 0.816 88 L CB 0.728 42.638 42.059 -0.247 0.000 1.191 88 L HN 0.666 nan 8.230 nan 0.000 0.431 89 S N 0.000 115.712 115.700 0.020 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.221 58.200 0.035 0.000 1.107 89 S CB 0.000 63.225 63.200 0.041 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517