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 3dcg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADXTFEALCI EPFSSPPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 D N 1.368 121.776 120.400 0.012 0.000 2.399 2 D HA 0.493 5.155 4.640 0.038 0.000 0.241 2 D C -1.011 175.228 176.300 -0.102 0.000 1.133 2 D CA 0.282 54.225 54.000 -0.095 0.000 0.890 2 D CB 1.229 41.981 40.800 -0.080 0.000 1.201 2 D HN 0.217 nan 8.370 nan 0.000 0.432 3 V N 2.765 122.478 119.914 -0.334 0.000 2.686 3 V HA 0.428 4.571 4.120 0.038 0.000 0.306 3 V C -1.030 174.805 176.094 -0.432 0.000 1.065 3 V CA -0.707 61.487 62.300 -0.176 0.000 0.894 3 V CB 1.358 33.148 31.823 -0.055 0.000 1.004 3 V HN 0.345 nan 8.190 nan 0.000 0.424 4 F N 5.464 125.449 119.950 0.057 0.000 2.482 4 F HA 0.761 5.305 4.527 0.030 0.000 0.331 4 F C -0.115 175.722 175.800 0.061 0.000 1.115 4 F CA -0.577 57.461 58.000 0.063 0.000 0.955 4 F CB 1.668 40.722 39.000 0.089 0.000 1.136 4 F HN 0.130 nan 8.300 nan 0.000 0.452 5 L N 3.567 124.887 121.223 0.161 0.000 2.371 5 L HA 0.628 4.991 4.340 0.038 0.000 0.262 5 L C -0.849 176.002 176.870 -0.032 0.000 1.006 5 L CA -0.896 53.963 54.840 0.031 0.000 0.818 5 L CB 2.583 44.566 42.059 -0.126 0.000 1.354 5 L HN 0.560 nan 8.230 nan 0.000 0.415 6 M N 3.423 122.957 119.600 -0.111 0.000 2.078 6 M HA 0.479 4.982 4.480 0.038 0.000 0.320 6 M C -0.903 175.295 176.300 -0.169 0.000 0.969 6 M CA -0.327 54.800 55.300 -0.288 0.000 0.929 6 M CB 1.642 34.042 32.600 -0.334 0.000 1.504 6 M HN 0.384 nan 8.290 nan 0.000 0.419 7 I N 4.423 124.896 120.570 -0.161 0.000 2.322 7 I HA 0.311 4.504 4.170 0.038 0.000 0.292 7 I C 0.097 176.152 176.117 -0.102 0.000 1.060 7 I CA -0.202 61.031 61.300 -0.112 0.000 1.309 7 I CB 0.300 38.241 38.000 -0.098 0.000 1.415 7 I HN 0.562 nan 8.210 nan 0.000 0.492 8 R N 6.483 126.930 120.500 -0.087 0.000 2.534 8 R HA 0.662 5.025 4.340 0.038 0.000 0.301 8 R C -0.657 175.606 176.300 -0.063 0.000 0.961 8 R CA -0.915 55.139 56.100 -0.077 0.000 0.871 8 R CB 2.894 33.130 30.300 -0.106 0.000 1.170 8 R HN 0.570 nan 8.270 nan 0.000 0.446 9 R N 2.189 122.673 120.500 -0.028 0.000 2.548 9 R HA 0.248 4.611 4.340 0.038 0.000 0.280 9 R C 0.036 176.433 176.300 0.162 0.000 1.061 9 R CA -0.348 55.771 56.100 0.032 0.000 0.915 9 R CB 0.880 31.132 30.300 -0.080 0.000 1.210 9 R HN 0.905 nan 8.270 nan 0.000 0.442 10 H N 1.984 121.024 119.070 -0.050 0.000 1.452 10 H HA -0.317 4.262 4.556 0.037 0.000 0.090 10 H C -0.062 175.262 175.328 -0.007 0.000 0.989 10 H CA 1.992 58.028 56.048 -0.020 0.000 1.901 10 H CB -0.440 29.329 29.762 0.011 0.000 2.257 10 H HN 0.531 nan 8.280 nan 0.000 0.961 11 K N 1.479 121.993 120.400 0.190 0.000 2.397 11 K HA 0.171 4.514 4.320 0.038 0.000 0.202 11 K C -0.544 176.137 176.600 0.135 0.000 1.022 11 K CA 0.155 56.523 56.287 0.136 0.000 1.141 11 K CB 0.745 33.320 32.500 0.126 0.000 0.857 11 K HN 0.204 nan 8.250 nan 0.000 0.514 12 T N 0.842 115.465 114.554 0.115 0.000 2.771 12 T HA 0.242 4.615 4.350 0.038 0.000 0.281 12 T C -0.362 174.383 174.700 0.074 0.000 0.982 12 T CA -0.353 61.804 62.100 0.096 0.000 0.978 12 T CB 1.754 70.666 68.868 0.075 0.000 0.930 12 T HN -0.141 nan 8.240 nan 0.000 0.447 13 T N 3.996 118.606 114.554 0.094 0.000 2.815 13 T HA 0.489 4.861 4.350 0.038 0.000 0.289 13 T C 0.041 174.747 174.700 0.010 0.000 1.000 13 T CA -0.500 61.613 62.100 0.023 0.000 0.958 13 T CB 0.447 69.359 68.868 0.072 0.000 0.944 13 T HN 0.446 nan 8.240 nan 0.000 0.442 14 I N 3.626 124.164 120.570 -0.053 0.000 2.297 14 I HA 0.333 4.525 4.170 0.038 0.000 0.291 14 I C -0.509 175.562 176.117 -0.077 0.000 1.033 14 I CA -0.622 60.680 61.300 0.003 0.000 1.253 14 I CB 0.533 38.537 38.000 0.006 0.000 1.396 14 I HN 0.536 nan 8.210 nan 0.000 0.476 15 F N 5.102 125.088 119.950 0.061 0.000 2.413 15 F HA 0.339 4.887 4.527 0.035 0.000 0.359 15 F C 0.801 176.637 175.800 0.061 0.000 1.122 15 F CA 0.263 58.306 58.000 0.072 0.000 1.160 15 F CB 0.982 40.027 39.000 0.075 0.000 1.146 15 F HN 0.381 nan 8.300 nan 0.000 0.514 16 T N 2.162 116.815 114.554 0.165 0.000 2.812 16 T HA 0.567 4.940 4.350 0.038 0.000 0.294 16 T C -1.792 172.936 174.700 0.046 0.000 1.159 16 T CA -0.718 61.438 62.100 0.092 0.000 1.008 16 T CB 1.461 70.338 68.868 0.014 0.000 1.289 16 T HN 0.586 nan 8.240 nan 0.000 0.514 17 D N -0.138 120.229 120.400 -0.056 0.000 2.661 17 D HA 0.806 5.469 4.640 0.038 0.000 0.228 17 D C -0.534 175.621 176.300 -0.242 0.000 1.183 17 D CA -0.761 53.088 54.000 -0.252 0.000 0.844 17 D CB 1.729 42.256 40.800 -0.454 0.000 1.555 17 D HN 0.771 nan 8.370 nan 0.000 0.453 18 A N 0.325 122.963 122.820 -0.304 0.000 3.136 18 A HA 0.768 5.111 4.320 0.038 0.000 0.299 18 A C -1.313 176.146 177.584 -0.209 0.000 1.197 18 A CA -0.904 51.008 52.037 -0.208 0.000 0.640 18 A CB 1.059 19.959 19.000 -0.167 0.000 1.440 18 A HN 0.447 nan 8.150 nan 0.000 0.614 19 K N -0.375 119.948 120.400 -0.128 0.000 2.350 19 K HA 0.414 4.757 4.320 0.038 0.000 0.241 19 K C 0.060 176.633 176.600 -0.046 0.000 0.994 19 K CA -0.633 55.602 56.287 -0.087 0.000 0.839 19 K CB 1.871 34.338 32.500 -0.056 0.000 1.244 19 K HN 0.686 nan 8.250 nan 0.000 0.443 20 E N 0.424 120.618 120.200 -0.010 0.000 2.160 20 E HA -0.177 4.196 4.350 0.038 0.000 0.195 20 E C 1.337 177.950 176.600 0.022 0.000 0.991 20 E CA 1.870 58.286 56.400 0.027 0.000 0.810 20 E CB 0.082 29.805 29.700 0.038 0.000 0.742 20 E HN 0.552 nan 8.360 nan 0.000 0.466 21 S N -0.144 115.560 115.700 0.007 0.000 2.593 21 S HA 0.090 4.583 4.470 0.038 0.000 0.217 21 S C 0.843 175.444 174.600 0.002 0.000 0.966 21 S CA -0.408 57.796 58.200 0.007 0.000 0.914 21 S CB 0.406 63.609 63.200 0.005 0.000 0.776 21 S HN -0.112 nan 8.310 nan 0.000 0.523 22 S N 3.477 119.171 115.700 -0.011 0.000 2.560 22 S HA 0.312 4.805 4.470 0.038 0.000 0.284 22 S C 0.772 175.373 174.600 0.001 0.000 1.327 22 S CA -0.205 57.987 58.200 -0.014 0.000 1.055 22 S CB 0.622 63.795 63.200 -0.046 0.000 0.868 22 S HN 0.705 nan 8.310 nan 0.000 0.506 23 T N -0.337 114.231 114.554 0.023 0.000 2.849 23 T HA 0.283 4.655 4.350 0.038 0.000 0.284 23 T C 1.416 176.139 174.700 0.037 0.000 1.004 23 T CA -0.924 61.203 62.100 0.044 0.000 1.021 23 T CB 0.577 69.492 68.868 0.078 0.000 1.013 23 T HN 0.196 nan 8.240 nan 0.000 0.527 24 V N 0.797 120.738 119.914 0.046 0.000 2.407 24 V HA -0.077 4.065 4.120 0.038 0.000 0.248 24 V C 2.063 178.181 176.094 0.040 0.000 1.055 24 V CA 1.803 64.115 62.300 0.019 0.000 1.049 24 V CB -1.215 30.623 31.823 0.025 0.000 0.662 24 V HN 0.885 nan 8.190 nan 0.000 0.455 25 F N 1.110 121.039 119.950 -0.035 0.000 2.161 25 F HA -0.202 4.346 4.527 0.034 0.000 0.300 25 F C 2.334 178.119 175.800 -0.025 0.000 1.089 25 F CA 2.016 60.002 58.000 -0.024 0.000 1.282 25 F CB -0.119 38.871 39.000 -0.017 0.000 1.010 25 F HN 0.237 nan 8.300 nan 0.000 0.485 26 E N 0.216 120.467 120.200 0.084 0.000 2.085 26 E HA -0.233 4.139 4.350 0.038 0.000 0.194 26 E C 2.327 178.867 176.600 -0.101 0.000 0.994 26 E CA 1.547 57.944 56.400 -0.004 0.000 0.801 26 E CB -0.355 29.358 29.700 0.021 0.000 0.743 26 E HN 0.450 nan 8.360 nan 0.000 0.453 27 L N 0.825 121.982 121.223 -0.111 0.000 2.131 27 L HA -0.204 4.158 4.340 0.038 0.000 0.210 27 L C 2.339 179.121 176.870 -0.147 0.000 1.092 27 L CA 1.192 55.952 54.840 -0.133 0.000 0.759 27 L CB -0.348 41.618 42.059 -0.155 0.000 0.903 27 L HN 0.083 nan 8.230 nan 0.000 0.435 28 K N -0.548 119.729 120.400 -0.205 0.000 2.148 28 K HA -0.108 4.235 4.320 0.038 0.000 0.204 28 K C 2.258 178.706 176.600 -0.252 0.000 1.050 28 K CA 0.735 56.880 56.287 -0.236 0.000 0.942 28 K CB -0.008 32.281 32.500 -0.352 0.000 0.724 28 K HN 0.170 nan 8.250 nan 0.000 0.446 29 R N 0.818 121.129 120.500 -0.315 0.000 2.115 29 R HA 0.004 4.366 4.340 0.038 0.000 0.226 29 R C 2.193 178.429 176.300 -0.106 0.000 1.100 29 R CA 0.916 56.887 56.100 -0.215 0.000 0.980 29 R CB -0.461 29.732 30.300 -0.179 0.000 0.875 29 R HN 0.269 nan 8.270 nan 0.000 0.445 30 I N 0.199 120.714 120.570 -0.093 0.000 2.179 30 I HA -0.253 3.940 4.170 0.038 0.000 0.242 30 I C 2.302 178.399 176.117 -0.033 0.000 1.088 30 I CA 1.066 62.334 61.300 -0.054 0.000 1.357 30 I CB -0.302 37.663 38.000 -0.058 0.000 1.051 30 I HN -0.124 nan 8.210 nan 0.000 0.409 31 V N 0.709 120.601 119.914 -0.035 0.000 2.332 31 V HA -0.328 3.814 4.120 0.038 0.000 0.248 31 V C 2.489 178.603 176.094 0.034 0.000 1.055 31 V CA 2.207 64.515 62.300 0.014 0.000 1.038 31 V CB -0.668 31.174 31.823 0.031 0.000 0.651 31 V HN 0.503 nan 8.190 nan 0.000 0.450 32 E N 0.241 120.440 120.200 -0.002 0.000 2.118 32 E HA -0.199 4.174 4.350 0.038 0.000 0.195 32 E C 2.252 178.847 176.600 -0.008 0.000 0.992 32 E CA 1.352 57.748 56.400 -0.007 0.000 0.804 32 E CB -0.420 29.255 29.700 -0.041 0.000 0.741 32 E HN 0.604 nan 8.360 nan 0.000 0.458 33 G N 0.537 109.330 108.800 -0.011 0.000 2.448 33 G HA2 -0.176 3.807 3.960 0.038 0.000 0.219 33 G HA3 -0.176 3.807 3.960 0.038 0.000 0.219 33 G C 1.460 176.364 174.900 0.005 0.000 1.127 33 G CA 0.775 45.872 45.100 -0.005 0.000 0.766 33 G HN 0.258 nan 8.290 nan 0.000 0.552 34 I N -0.761 119.818 120.570 0.016 0.000 2.947 34 I HA 0.199 4.391 4.170 0.038 0.000 0.263 34 I C 2.071 178.207 176.117 0.033 0.000 1.130 34 I CA 0.397 61.713 61.300 0.027 0.000 1.448 34 I CB 0.113 38.135 38.000 0.037 0.000 1.222 34 I HN 0.009 nan 8.210 nan 0.000 0.453 35 L N 0.299 121.550 121.223 0.048 0.000 2.616 35 L HA 0.194 4.557 4.340 0.038 0.000 0.229 35 L C 0.363 177.219 176.870 -0.024 0.000 1.110 35 L CA -0.003 54.867 54.840 0.051 0.000 0.884 35 L CB 0.146 42.312 42.059 0.179 0.000 1.115 35 L HN 0.121 nan 8.230 nan 0.000 0.481 36 K N 0.702 121.088 120.400 -0.023 0.000 3.160 36 K HA -0.127 4.216 4.320 0.038 0.000 0.280 36 K C -0.449 176.094 176.600 -0.095 0.000 1.154 36 K CA 0.700 56.956 56.287 -0.052 0.000 0.822 36 K CB -1.371 31.097 32.500 -0.054 0.000 1.239 36 K HN 0.234 nan 8.250 nan 0.000 0.489 37 R N 0.569 121.011 120.500 -0.097 0.000 2.387 37 R HA 0.370 4.732 4.340 0.038 0.000 0.314 37 R C -2.259 174.025 176.300 -0.026 0.000 0.958 37 R CA -2.167 53.850 56.100 -0.137 0.000 0.846 37 R CB 1.233 31.324 30.300 -0.349 0.000 1.147 37 R HN -0.057 nan 8.270 nan 0.000 0.447 38 P HA 0.163 nan 4.420 nan 0.000 0.272 38 P C -2.076 175.242 177.300 0.030 0.000 1.223 38 P CA -1.435 61.665 63.100 0.000 0.000 0.784 38 P CB 0.566 32.272 31.700 0.010 0.000 0.923 39 P HA -0.193 nan 4.420 nan 0.000 0.217 39 P C 0.961 178.319 177.300 0.098 0.000 1.148 39 P CA 1.675 64.740 63.100 -0.058 0.000 0.828 39 P CB -0.253 31.261 31.700 -0.310 0.000 0.783 40 D N -0.904 119.581 120.400 0.141 0.000 2.363 40 D HA -0.101 4.562 4.640 0.038 0.000 0.226 40 D C 0.809 177.262 176.300 0.256 0.000 1.020 40 D CA 0.610 54.727 54.000 0.195 0.000 0.892 40 D CB -0.480 40.415 40.800 0.157 0.000 0.900 40 D HN 0.286 nan 8.370 nan 0.000 0.531 41 E N -0.042 120.293 120.200 0.224 0.000 2.558 41 E HA 0.140 4.513 4.350 0.038 0.000 0.205 41 E C -0.095 176.794 176.600 0.482 0.000 1.006 41 E CA -0.133 56.386 56.400 0.199 0.000 0.961 41 E CB 0.627 30.335 29.700 0.014 0.000 1.044 41 E HN 0.340 nan 8.360 nan 0.000 0.465 42 Q N 0.662 120.792 119.800 0.550 0.000 2.365 42 Q HA 0.480 4.843 4.340 0.038 0.000 0.269 42 Q C -0.616 175.507 176.000 0.205 0.000 1.061 42 Q CA -0.582 55.495 55.803 0.458 0.000 0.816 42 Q CB 2.554 31.427 28.738 0.226 0.000 1.325 42 Q HN -0.064 nan 8.270 nan 0.000 0.446 43 R N 1.911 122.444 120.500 0.056 0.000 2.439 43 R HA 0.506 4.869 4.340 0.038 0.000 0.310 43 R C -1.016 175.219 176.300 -0.109 0.000 0.955 43 R CA -0.500 55.461 56.100 -0.232 0.000 0.853 43 R CB 1.290 31.350 30.300 -0.401 0.000 1.171 43 R HN 0.442 nan 8.270 nan 0.000 0.449 44 L N 3.781 124.892 121.223 -0.187 0.000 2.309 44 L HA 0.510 4.873 4.340 0.038 0.000 0.282 44 L C -0.910 175.845 176.870 -0.191 0.000 1.036 44 L CA -0.761 54.021 54.840 -0.097 0.000 0.806 44 L CB 0.865 42.878 42.059 -0.077 0.000 1.220 44 L HN 0.494 nan 8.230 nan 0.000 0.429 45 Y N 1.685 121.975 120.300 -0.018 0.000 2.462 45 Y HA 0.483 5.055 4.550 0.037 0.000 0.346 45 Y C -0.228 175.708 175.900 0.061 0.000 0.976 45 Y CA -0.900 57.202 58.100 0.003 0.000 1.044 45 Y CB 2.180 40.626 38.460 -0.024 0.000 1.230 45 Y HN 0.322 nan 8.280 nan 0.000 0.455 46 K N 2.810 123.335 120.400 0.209 0.000 2.463 46 K HA 0.325 4.668 4.320 0.038 0.000 0.255 46 K C -0.930 175.706 176.600 0.059 0.000 0.942 46 K CA -0.621 55.746 56.287 0.134 0.000 0.814 46 K CB 0.547 33.075 32.500 0.046 0.000 1.122 46 K HN 0.667 nan 8.250 nan 0.000 0.425 47 D N 4.500 124.918 120.400 0.030 0.000 2.689 47 D HA -0.207 4.455 4.640 0.038 0.000 0.237 47 D C -0.851 175.465 176.300 0.026 0.000 1.148 47 D CA 1.313 55.314 54.000 0.001 0.000 0.656 47 D CB -0.471 40.309 40.800 -0.033 0.000 1.050 47 D HN 0.924 nan 8.370 nan 0.000 0.426 48 D N -0.987 119.442 120.400 0.049 0.000 3.012 48 D HA -0.218 4.445 4.640 0.038 0.000 0.222 48 D C 0.074 176.488 176.300 0.189 0.000 1.167 48 D CA 1.145 55.172 54.000 0.045 0.000 0.854 48 D CB -0.809 39.977 40.800 -0.025 0.000 1.107 48 D HN 0.585 nan 8.370 nan 0.000 0.421 49 Q N -0.042 119.900 119.800 0.236 0.000 2.340 49 Q HA 0.595 4.957 4.340 0.038 0.000 0.268 49 Q C 0.064 176.108 176.000 0.074 0.000 1.031 49 Q CA -0.653 55.243 55.803 0.155 0.000 0.804 49 Q CB 2.691 31.458 28.738 0.050 0.000 1.286 49 Q HN 0.183 nan 8.270 nan 0.000 0.448 50 L N 3.382 124.539 121.223 -0.111 0.000 2.453 50 L HA 0.225 4.587 4.340 0.038 0.000 0.272 50 L C -0.909 175.813 176.870 -0.247 0.000 1.182 50 L CA -0.082 54.487 54.840 -0.451 0.000 0.858 50 L CB 0.423 42.247 42.059 -0.392 0.000 1.120 50 L HN 0.485 nan 8.230 nan 0.000 0.474 51 L N 4.339 125.403 121.223 -0.264 0.000 2.275 51 L HA 0.293 4.656 4.340 0.038 0.000 0.288 51 L C 0.117 176.923 176.870 -0.106 0.000 1.046 51 L CA -0.514 54.257 54.840 -0.115 0.000 0.805 51 L CB 1.349 43.381 42.059 -0.044 0.000 1.193 51 L HN 0.581 nan 8.230 nan 0.000 0.426 52 D N 2.177 122.543 120.400 -0.057 0.000 2.350 52 D HA -0.032 4.631 4.640 0.038 0.000 0.249 52 D C 0.270 176.569 176.300 -0.002 0.000 1.119 52 D CA -0.294 53.683 54.000 -0.037 0.000 0.886 52 D CB 1.636 42.420 40.800 -0.027 0.000 1.195 52 D HN 0.512 nan 8.370 nan 0.000 0.437 53 D N 2.684 123.097 120.400 0.022 0.000 2.178 53 D HA -0.088 4.575 4.640 0.038 0.000 0.201 53 D C 1.828 178.172 176.300 0.074 0.000 0.980 53 D CA 0.913 54.969 54.000 0.092 0.000 0.842 53 D CB -0.119 40.782 40.800 0.168 0.000 0.948 53 D HN 0.665 nan 8.370 nan 0.000 0.472 54 G N 0.182 108.995 108.800 0.021 0.000 2.572 54 G HA2 -0.110 3.872 3.960 0.038 0.000 0.216 54 G HA3 -0.110 3.872 3.960 0.038 0.000 0.216 54 G C 0.773 175.679 174.900 0.011 0.000 1.133 54 G CA 0.044 45.144 45.100 0.001 0.000 0.791 54 G HN 0.121 nan 8.290 nan 0.000 0.538 55 K N 1.578 121.989 120.400 0.019 0.000 2.258 55 K HA 0.221 4.564 4.320 0.038 0.000 0.264 55 K C 0.630 177.252 176.600 0.036 0.000 1.007 55 K CA -0.071 56.230 56.287 0.024 0.000 0.941 55 K CB 0.764 33.280 32.500 0.027 0.000 0.966 55 K HN 0.229 nan 8.250 nan 0.000 0.480 56 T N -1.315 113.261 114.554 0.036 0.000 2.828 56 T HA 0.190 4.563 4.350 0.038 0.000 0.290 56 T C 1.727 176.473 174.700 0.077 0.000 1.019 56 T CA -0.694 61.432 62.100 0.043 0.000 1.031 56 T CB 0.492 69.380 68.868 0.034 0.000 1.001 56 T HN 0.457 nan 8.240 nan 0.000 0.531 57 L N 1.279 122.551 121.223 0.081 0.000 2.131 57 L HA 0.080 4.443 4.340 0.038 0.000 0.210 57 L C 3.003 180.021 176.870 0.247 0.000 1.092 57 L CA 1.419 56.368 54.840 0.181 0.000 0.759 57 L CB -1.182 40.904 42.059 0.046 0.000 0.903 57 L HN 1.003 nan 8.230 nan 0.000 0.435 58 G N -0.034 108.844 108.800 0.131 0.000 2.440 58 G HA2 -0.252 3.731 3.960 0.038 0.000 0.218 58 G HA3 -0.252 3.731 3.960 0.038 0.000 0.218 58 G C 1.414 176.353 174.900 0.064 0.000 1.154 58 G CA 0.569 45.725 45.100 0.093 0.000 0.767 58 G HN 0.405 nan 8.290 nan 0.000 0.552 59 E N -0.794 119.441 120.200 0.058 0.000 2.265 59 E HA -0.075 4.298 4.350 0.038 0.000 0.196 59 E C 2.095 178.712 176.600 0.029 0.000 0.996 59 E CA 0.646 57.066 56.400 0.034 0.000 0.832 59 E CB -0.107 29.610 29.700 0.029 0.000 0.756 59 E HN 0.421 nan 8.360 nan 0.000 0.491 60 C N -0.263 119.081 119.300 0.073 0.000 2.626 60 C HA 0.271 4.753 4.460 0.038 0.000 0.266 60 C C 1.612 176.518 174.990 -0.140 0.000 1.317 60 C CA 0.439 59.488 59.018 0.053 0.000 1.716 60 C CB -0.707 27.177 27.740 0.241 0.000 1.819 60 C HN 0.693 nan 8.230 nan 0.000 0.578 61 G N 0.079 108.797 108.800 -0.136 0.000 2.159 61 G HA2 -0.216 3.767 3.960 0.038 0.000 0.227 61 G HA3 -0.216 3.767 3.960 0.038 0.000 0.227 61 G C -0.161 174.512 174.900 -0.380 0.000 0.986 61 G CA -0.492 44.447 45.100 -0.268 0.000 0.651 61 G HN 0.436 nan 8.290 nan 0.000 0.523 62 F N 2.863 122.817 119.950 0.005 0.000 2.351 62 F HA 0.538 5.074 4.527 0.016 0.000 0.362 62 F C 1.150 176.958 175.800 0.013 0.000 1.131 62 F CA 0.076 58.083 58.000 0.011 0.000 1.187 62 F CB 0.907 39.909 39.000 0.003 0.000 1.434 62 F HN 0.194 nan 8.300 nan 0.000 0.553 63 T N -2.168 112.465 114.554 0.132 0.000 2.944 63 T HA 0.214 4.587 4.350 0.038 0.000 0.284 63 T C 1.224 175.994 174.700 0.117 0.000 1.010 63 T CA -0.529 61.630 62.100 0.099 0.000 1.025 63 T CB 1.829 70.729 68.868 0.054 0.000 1.079 63 T HN 0.338 nan 8.240 nan 0.000 0.516 64 S N -0.013 115.747 115.700 0.100 0.000 2.423 64 S HA -0.120 4.373 4.470 0.038 0.000 0.231 64 S C 1.802 176.473 174.600 0.120 0.000 1.014 64 S CA 1.180 59.453 58.200 0.121 0.000 0.965 64 S CB -0.585 62.674 63.200 0.099 0.000 0.785 64 S HN 0.725 nan 8.310 nan 0.000 0.495 65 Q N -0.012 119.840 119.800 0.086 0.000 2.269 65 Q HA 0.155 4.518 4.340 0.038 0.000 0.201 65 Q C 2.220 178.264 176.000 0.072 0.000 0.946 65 Q CA 1.249 57.093 55.803 0.069 0.000 0.877 65 Q CB -0.554 28.212 28.738 0.047 0.000 0.963 65 Q HN 0.409 nan 8.270 nan 0.000 0.472 66 T N -0.565 114.037 114.554 0.081 0.000 2.976 66 T HA 0.228 4.601 4.350 0.038 0.000 0.257 66 T C 0.291 175.063 174.700 0.121 0.000 1.051 66 T CA 0.796 62.941 62.100 0.075 0.000 1.141 66 T CB 0.087 68.981 68.868 0.043 0.000 0.881 66 T HN 0.177 nan 8.240 nan 0.000 0.461 67 A N 1.896 124.821 122.820 0.176 0.000 2.801 67 A HA 0.687 5.030 4.320 0.038 0.000 0.344 67 A C -0.156 177.612 177.584 0.306 0.000 1.322 67 A CA -0.579 51.603 52.037 0.242 0.000 0.913 67 A CB 0.109 19.282 19.000 0.288 0.000 1.140 67 A HN 0.211 nan 8.150 nan 0.000 0.487 68 R N 1.729 122.355 120.500 0.211 0.000 2.573 68 R HA 0.504 4.867 4.340 0.038 0.000 0.272 68 R C -1.881 174.405 176.300 -0.024 0.000 1.009 68 R CA -1.884 54.283 56.100 0.113 0.000 1.059 68 R CB 0.521 30.844 30.300 0.038 0.000 1.112 68 R HN 0.241 nan 8.270 nan 0.000 0.517 69 P HA -0.139 nan 4.420 nan 0.000 0.216 69 P C 0.159 177.366 177.300 -0.155 0.000 1.153 69 P CA 1.250 64.049 63.100 -0.502 0.000 0.848 69 P CB 0.324 31.586 31.700 -0.731 0.000 0.787 70 Q N -0.862 118.873 119.800 -0.109 0.000 2.435 70 Q HA 0.264 4.627 4.340 0.038 0.000 0.207 70 Q C 0.672 176.686 176.000 0.023 0.000 0.956 70 Q CA 0.797 56.576 55.803 -0.039 0.000 0.917 70 Q CB -0.115 28.600 28.738 -0.039 0.000 0.997 70 Q HN 0.108 nan 8.270 nan 0.000 0.497 71 A N 0.903 123.754 122.820 0.051 0.000 3.200 71 A HA 0.390 4.733 4.320 0.038 0.000 0.274 71 A C -2.833 174.826 177.584 0.125 0.000 1.220 71 A CA -1.104 50.986 52.037 0.089 0.000 0.904 71 A CB 0.535 19.573 19.000 0.063 0.000 1.415 71 A HN -0.051 nan 8.150 nan 0.000 0.630 72 P HA 0.540 nan 4.420 nan 0.000 0.279 72 P C 0.055 177.459 177.300 0.172 0.000 1.252 72 P CA -0.142 63.081 63.100 0.206 0.000 0.811 72 P CB 1.331 33.185 31.700 0.256 0.000 1.035 73 A N 1.412 124.355 122.820 0.205 0.000 2.331 73 A HA 0.477 4.820 4.320 0.038 0.000 0.283 73 A C 0.226 177.932 177.584 0.202 0.000 1.142 73 A CA -0.168 52.005 52.037 0.228 0.000 0.812 73 A CB -0.409 18.823 19.000 0.387 0.000 1.074 73 A HN 0.477 nan 8.150 nan 0.000 0.497 74 T N 1.887 116.536 114.554 0.157 0.000 2.869 74 T HA 0.443 4.816 4.350 0.038 0.000 0.295 74 T C -0.046 174.776 174.700 0.203 0.000 0.987 74 T CA -0.037 62.122 62.100 0.098 0.000 1.109 74 T CB 0.648 69.527 68.868 0.018 0.000 0.932 74 T HN 0.417 nan 8.240 nan 0.000 0.518 75 V N 2.707 122.679 119.914 0.098 0.000 2.459 75 V HA 0.663 4.806 4.120 0.038 0.000 0.295 75 V C 0.782 176.900 176.094 0.040 0.000 1.029 75 V CA -0.994 61.368 62.300 0.103 0.000 0.874 75 V CB 1.757 33.542 31.823 -0.063 0.000 0.985 75 V HN 1.013 nan 8.190 nan 0.000 0.438 76 G N 3.345 112.197 108.800 0.087 0.000 2.377 76 G HA2 0.583 4.566 3.960 0.038 0.000 0.299 76 G HA3 0.583 4.566 3.960 0.038 0.000 0.299 76 G C -1.186 173.755 174.900 0.068 0.000 1.150 76 G CA -0.334 44.796 45.100 0.050 0.000 0.847 76 G HN 0.619 nan 8.290 nan 0.000 0.501 77 L N 2.074 123.283 121.223 -0.024 0.000 2.356 77 L HA 0.844 5.207 4.340 0.038 0.000 0.277 77 L C -0.086 176.704 176.870 -0.134 0.000 0.996 77 L CA -0.739 54.038 54.840 -0.105 0.000 0.822 77 L CB 1.769 43.674 42.059 -0.256 0.000 1.256 77 L HN 0.699 nan 8.230 nan 0.000 0.413 78 A N 4.253 127.054 122.820 -0.033 0.000 2.343 78 A HA 0.780 5.123 4.320 0.038 0.000 0.316 78 A C -1.301 176.390 177.584 0.178 0.000 1.104 78 A CA -0.384 51.691 52.037 0.064 0.000 0.768 78 A CB 0.553 19.701 19.000 0.247 0.000 1.213 78 A HN 0.529 nan 8.150 nan 0.000 0.456 79 F N 0.925 121.021 119.950 0.243 0.000 2.403 79 F HA 0.559 5.110 4.527 0.039 0.000 0.326 79 F C 1.077 176.849 175.800 -0.047 0.000 1.081 79 F CA -0.616 57.468 58.000 0.139 0.000 1.041 79 F CB 1.196 40.201 39.000 0.008 0.000 1.234 79 F HN 0.626 nan 8.300 nan 0.000 0.503 80 R N 1.087 121.464 120.500 -0.203 0.000 2.459 80 R HA 0.724 5.087 4.340 0.038 0.000 0.281 80 R C -1.243 174.892 176.300 -0.274 0.000 1.050 80 R CA -0.540 55.136 56.100 -0.705 0.000 1.055 80 R CB 0.978 30.603 30.300 -1.125 0.000 1.045 80 R HN 0.736 nan 8.270 nan 0.000 0.495 81 A N 4.289 126.980 122.820 -0.215 0.000 2.431 81 A HA 0.376 4.719 4.320 0.038 0.000 0.318 81 A C -1.014 176.505 177.584 -0.108 0.000 1.330 81 A CA -0.640 51.326 52.037 -0.119 0.000 0.804 81 A CB 0.388 19.356 19.000 -0.055 0.000 1.135 81 A HN 0.939 nan 8.150 nan 0.000 0.483 85 F N 2.333 122.326 119.950 0.072 0.000 2.410 85 F HA 0.441 4.992 4.527 0.039 0.000 0.348 85 F C 1.312 177.165 175.800 0.090 0.000 1.106 85 F CA -0.428 57.628 58.000 0.095 0.000 1.163 85 F CB 1.065 40.129 39.000 0.107 0.000 1.129 85 F HN 0.809 nan 8.300 nan 0.000 0.516 86 E N 2.490 122.845 120.200 0.258 0.000 2.408 86 E HA 0.495 4.867 4.350 0.038 0.000 0.259 86 E C -0.498 176.211 176.600 0.182 0.000 1.110 86 E CA -0.904 55.609 56.400 0.189 0.000 0.929 86 E CB 0.827 30.635 29.700 0.181 0.000 0.971 86 E HN 0.624 nan 8.360 nan 0.000 0.438 87 A N 2.317 125.195 122.820 0.096 0.000 2.386 87 A HA 0.196 4.539 4.320 0.038 0.000 0.248 87 A C -0.156 177.401 177.584 -0.044 0.000 1.082 87 A CA -0.640 51.407 52.037 0.017 0.000 0.789 87 A CB 0.269 19.260 19.000 -0.016 0.000 1.025 87 A HN 0.619 nan 8.150 nan 0.000 0.490 88 L N 1.798 122.899 121.223 -0.203 0.000 2.562 88 L HA 0.312 4.674 4.340 0.038 0.000 0.271 88 L C -0.252 176.504 176.870 -0.191 0.000 1.167 88 L CA 0.483 55.153 54.840 -0.283 0.000 0.917 88 L CB 0.001 41.681 42.059 -0.631 0.000 1.187 88 L HN 0.638 nan 8.230 nan 0.000 0.482 89 C N 7.279 126.496 119.300 -0.138 0.000 2.383 89 C HA 0.605 5.087 4.460 0.038 0.000 0.330 89 C C -0.381 174.491 174.990 -0.196 0.000 1.168 89 C CA -0.845 58.045 59.018 -0.212 0.000 1.374 89 C CB -0.343 27.185 27.740 -0.354 0.000 2.014 89 C HN 0.772 nan 8.230 nan 0.000 0.439 90 I N 5.806 126.270 120.570 -0.177 0.000 2.439 90 I HA 0.318 4.511 4.170 0.038 0.000 0.285 90 I C -0.119 175.904 176.117 -0.157 0.000 1.021 90 I CA -0.302 60.911 61.300 -0.145 0.000 1.091 90 I CB 1.443 39.355 38.000 -0.147 0.000 1.242 90 I HN 0.527 nan 8.210 nan 0.000 0.439 91 E N 7.641 127.763 120.200 -0.130 0.000 2.360 91 E HA 0.220 4.593 4.350 0.038 0.000 0.269 91 E C -2.150 174.355 176.600 -0.159 0.000 1.022 91 E CA -1.415 54.920 56.400 -0.107 0.000 0.887 91 E CB 0.587 30.265 29.700 -0.037 0.000 0.990 91 E HN 0.311 nan 8.360 nan 0.000 0.426 92 P HA 0.089 nan 4.420 nan 0.000 0.272 92 P C -0.256 177.007 177.300 -0.063 0.000 1.223 92 P CA -0.200 62.798 63.100 -0.169 0.000 0.784 92 P CB 0.361 32.015 31.700 -0.076 0.000 0.923 93 F N 0.052 120.008 119.950 0.011 0.000 2.485 93 F HA 0.046 4.595 4.527 0.036 0.000 0.327 93 F C 1.766 177.575 175.800 0.015 0.000 1.203 93 F CA -0.460 57.552 58.000 0.021 0.000 1.295 93 F CB -0.665 38.353 39.000 0.031 0.000 1.191 93 F HN 0.282 nan 8.300 nan 0.000 0.588 94 S N -0.127 115.711 115.700 0.230 0.000 2.559 94 S HA 0.038 4.531 4.470 0.038 0.000 0.282 94 S C 0.164 174.829 174.600 0.109 0.000 1.336 94 S CA -0.796 57.477 58.200 0.122 0.000 1.037 94 S CB 0.467 63.715 63.200 0.080 0.000 0.853 94 S HN 0.649 nan 8.310 nan 0.000 0.523 95 S N 2.300 118.042 115.700 0.069 0.000 2.505 95 S HA 0.370 4.862 4.470 0.038 0.000 0.276 95 S C -2.245 172.383 174.600 0.046 0.000 1.274 95 S CA -1.321 56.912 58.200 0.055 0.000 1.053 95 S CB -0.667 62.555 63.200 0.036 0.000 0.919 95 S HN 0.630 nan 8.310 nan 0.000 0.490 96 P HA 0.243 nan 4.420 nan 0.000 0.268 96 P C -2.144 175.170 177.300 0.024 0.000 1.205 96 P CA -0.922 62.198 63.100 0.033 0.000 0.771 96 P CB -0.239 31.482 31.700 0.035 0.000 0.858 97 P HA 0.062 nan 4.420 nan 0.000 0.271 97 P C -1.435 175.872 177.300 0.012 0.000 1.244 97 P CA -0.177 62.931 63.100 0.013 0.000 0.793 97 P CB 1.072 32.778 31.700 0.009 0.000 0.984 98 E N 0.000 120.206 120.200 0.010 0.000 2.725 98 E HA 0.000 4.373 4.350 0.038 0.000 0.291 98 E CA 0.000 56.405 56.400 0.009 0.000 0.976 98 E CB 0.000 29.705 29.700 0.009 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440