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 7fd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 4.434 4.320 0.190 0.000 0.244 1 A C 0.000 177.666 177.584 0.136 0.000 1.274 1 A CA 0.000 52.121 52.037 0.139 0.000 0.836 1 A CB 0.000 19.047 19.000 0.079 0.000 0.831 2 F N -0.498 119.465 119.950 0.021 0.000 2.408 2 F HA 0.596 5.278 4.527 0.076 -0.108 0.325 2 F C 0.122 175.952 175.800 0.050 0.000 1.082 2 F CA -0.963 57.065 58.000 0.048 0.000 1.032 2 F CB 2.662 41.686 39.000 0.040 0.000 1.259 2 F HN -0.429 8.137 8.300 0.444 0.000 0.503 3 V N -0.297 119.746 119.914 0.217 0.000 2.686 3 V HA 0.184 4.526 4.120 0.167 -0.121 0.306 3 V C -1.550 174.695 176.094 0.253 0.000 1.065 3 V CA -1.476 60.942 62.300 0.197 0.000 0.894 3 V CB 3.826 35.751 31.823 0.169 0.000 1.004 3 V HN 0.590 8.927 8.190 0.246 0.000 0.424 4 V N 7.902 127.955 119.914 0.231 0.000 2.498 4 V HA 0.134 4.391 4.120 0.228 0.000 0.279 4 V C 0.061 176.326 176.094 0.283 0.000 1.048 4 V CA -0.591 61.842 62.300 0.221 0.000 0.967 4 V CB -0.385 31.465 31.823 0.045 0.000 0.988 4 V HN 0.216 8.843 8.190 0.202 -0.316 0.473 5 T N 1.460 116.086 114.554 0.120 0.000 2.804 5 T HA 0.264 4.043 4.350 -0.952 0.000 0.272 5 T C -0.099 174.272 174.700 -0.548 0.000 0.986 5 T CA -2.643 59.181 62.100 -0.461 0.000 0.999 5 T CB 3.240 71.961 68.868 -0.244 0.000 1.307 5 T HN 0.322 8.667 8.240 0.175 0.000 0.586 6 D N 0.373 120.199 120.400 -0.956 0.000 2.149 6 D HA -0.354 4.040 4.640 -0.411 0.000 0.194 6 D C 1.373 177.661 176.300 -0.020 0.000 1.001 6 D CA 4.274 58.024 54.000 -0.415 0.000 0.849 6 D CB 0.161 40.880 40.800 -0.135 0.000 0.939 6 D HN 0.279 7.997 8.370 -1.086 0.000 0.449 7 N N -1.738 116.990 118.700 0.047 0.000 2.512 7 N HA -0.193 4.633 4.740 0.143 0.000 0.183 7 N C 1.567 177.184 175.510 0.178 0.000 1.073 7 N CA 1.784 54.915 53.050 0.136 0.000 0.911 7 N CB -0.118 38.458 38.487 0.148 0.000 0.964 7 N HN 0.053 8.413 8.380 0.019 0.031 0.447 8 C N -0.332 119.105 119.300 0.229 0.000 2.440 8 C HA -0.234 4.353 4.460 0.210 0.000 0.278 8 C C 0.118 175.259 174.990 0.251 0.000 1.295 8 C CA 1.004 60.186 59.018 0.274 0.000 1.738 8 C CB -1.106 26.854 27.740 0.367 0.000 1.987 8 C HN -0.655 7.669 8.230 0.229 0.043 0.492 9 I N 1.217 121.943 120.570 0.260 0.000 2.752 9 I HA -0.362 4.149 4.170 0.196 -0.223 0.289 9 I C 0.000 176.091 176.117 -0.044 0.000 1.197 9 I CA 2.164 63.533 61.300 0.115 0.000 1.432 9 I CB -0.280 37.716 38.000 -0.007 0.000 1.359 9 I HN -0.666 7.670 8.210 0.256 0.027 0.571 10 K N 0.853 121.156 120.400 -0.161 0.000 3.407 10 K HA -0.514 3.590 4.320 -0.359 0.000 0.312 10 K C 0.124 176.586 176.600 -0.230 0.000 1.302 10 K CA 2.183 58.244 56.287 -0.376 0.000 0.931 10 K CB -2.092 29.827 32.500 -0.968 0.000 1.257 10 K HN 0.353 8.545 8.250 -0.097 0.000 0.454 11 C N -2.564 116.640 119.300 -0.160 0.000 2.662 11 C HA 0.073 4.319 4.460 -0.356 0.000 0.307 11 C C -0.977 173.762 174.990 -0.418 0.000 1.796 11 C CA 0.856 59.673 59.018 -0.335 0.000 2.153 11 C CB 2.617 30.170 27.740 -0.312 0.000 1.725 11 C HN 0.042 8.121 8.230 -0.094 0.095 0.733 12 K N 0.097 120.368 120.400 -0.215 0.000 3.451 12 K HA -0.427 3.870 4.320 -0.038 0.000 0.273 12 K C 0.333 176.849 176.600 -0.139 0.000 0.944 12 K CA 0.700 56.919 56.287 -0.115 0.000 0.734 12 K CB -1.369 31.081 32.500 -0.084 0.000 1.437 12 K HN -0.164 8.017 8.250 -0.114 0.000 0.454 13 Y N -1.439 118.845 120.300 -0.027 0.000 2.181 13 Y HA -0.375 4.157 4.550 -0.029 0.000 0.288 13 Y C 1.426 177.279 175.900 -0.078 0.000 1.146 13 Y CA 3.372 61.447 58.100 -0.042 0.000 1.164 13 Y CB -0.007 38.432 38.460 -0.035 0.000 0.982 13 Y HN 0.426 8.693 8.280 -0.022 0.000 0.515 14 T N -8.684 105.890 114.554 0.034 0.000 5.658 14 T HA -0.491 3.756 4.350 -0.172 0.000 0.271 14 T C -0.088 174.531 174.700 -0.136 0.000 2.170 14 T CA 1.153 63.192 62.100 -0.101 0.000 3.657 14 T CB -1.882 66.924 68.868 -0.105 0.000 0.929 14 T HN 0.018 8.291 8.240 0.056 0.000 1.134 15 D N 1.819 122.174 120.400 -0.075 0.000 2.182 15 D HA -0.121 4.466 4.640 -0.089 0.000 0.201 15 D C 1.993 178.192 176.300 -0.169 0.000 0.986 15 D CA 2.748 56.687 54.000 -0.101 0.000 0.847 15 D CB -0.915 39.833 40.800 -0.086 0.000 0.942 15 D HN 0.422 8.717 8.370 -0.003 0.073 0.467 16 C N -3.816 115.330 119.300 -0.257 0.000 2.425 16 C HA -0.137 4.200 4.460 -0.204 0.000 0.277 16 C C 2.110 176.813 174.990 -0.478 0.000 1.280 16 C CA 2.021 60.820 59.018 -0.364 0.000 1.744 16 C CB -1.528 25.893 27.740 -0.531 0.000 1.989 16 C HN 0.038 8.077 8.230 -0.243 0.045 0.491 17 V N -1.247 118.318 119.914 -0.582 0.000 2.594 17 V HA -0.284 3.575 4.120 -0.434 0.000 0.253 17 V C 1.812 177.820 176.094 -0.143 0.000 1.069 17 V CA 2.987 65.051 62.300 -0.393 0.000 1.082 17 V CB -1.257 30.384 31.823 -0.303 0.000 0.680 17 V HN -0.574 7.264 8.190 -0.548 0.022 0.469 18 E N -1.531 118.589 120.200 -0.133 0.000 2.208 18 E HA -0.185 4.126 4.350 -0.065 0.000 0.193 18 E C 1.302 177.873 176.600 -0.048 0.000 0.988 18 E CA 1.916 58.270 56.400 -0.076 0.000 0.828 18 E CB -0.140 29.516 29.700 -0.072 0.000 0.763 18 E HN -0.606 7.609 8.360 -0.166 0.046 0.478 19 V N -8.365 111.521 119.914 -0.046 0.000 3.608 19 V HA 0.117 4.220 4.120 -0.027 0.000 0.269 19 V C 0.180 176.277 176.094 0.005 0.000 1.245 19 V CA -1.209 61.076 62.300 -0.025 0.000 1.138 19 V CB 0.132 31.934 31.823 -0.035 0.000 0.841 19 V HN -0.770 7.357 8.190 -0.066 0.023 0.451 20 C N 3.699 123.027 119.300 0.048 0.000 2.624 20 C HA 0.242 4.747 4.460 0.075 0.000 0.397 20 C C 0.565 175.582 174.990 0.044 0.000 1.331 20 C CA -2.212 56.862 59.018 0.094 0.000 1.716 20 C CB -0.235 27.663 27.740 0.263 0.000 2.452 20 C HN -0.487 7.600 8.230 0.037 0.165 0.586 21 P HA -0.000 4.421 4.420 0.002 0.000 0.225 21 P C -0.633 176.670 177.300 0.005 0.000 1.156 21 P CA 1.417 64.519 63.100 0.004 0.000 0.787 21 P CB -0.035 31.661 31.700 -0.007 0.000 0.802 22 V N -6.861 113.058 119.914 0.009 0.000 3.319 22 V HA 0.260 4.380 4.120 0.000 0.000 0.317 22 V C -0.931 175.167 176.094 0.006 0.000 1.411 22 V CA -1.292 61.010 62.300 0.003 0.000 1.112 22 V CB 0.618 32.439 31.823 -0.004 0.000 1.031 22 V HN -0.732 7.424 8.190 0.014 0.042 0.448 23 D N 0.179 120.592 120.400 0.023 0.000 2.697 23 D HA -0.310 4.360 4.640 0.051 0.000 0.238 23 D C -0.166 176.113 176.300 -0.036 0.000 1.152 23 D CA 1.503 55.510 54.000 0.011 0.000 0.666 23 D CB -2.015 38.772 40.800 -0.021 0.000 1.037 23 D HN -0.477 7.916 8.370 0.037 0.000 0.423 24 C N -7.030 112.258 119.300 -0.019 0.000 2.563 24 C HA 0.287 4.904 4.460 0.060 -0.121 0.307 24 C C -1.081 173.839 174.990 -0.115 0.000 1.371 24 C CA -2.444 56.567 59.018 -0.012 0.000 1.772 24 C CB 0.031 27.780 27.740 0.016 0.000 2.283 24 C HN -0.632 7.605 8.230 0.012 0.000 0.570 25 F N 0.634 120.489 119.950 -0.158 0.000 2.404 25 F HA 0.878 5.655 4.527 0.087 -0.198 0.339 25 F C -0.857 174.712 175.800 -0.385 0.000 1.105 25 F CA -1.430 56.508 58.000 -0.104 0.000 1.087 25 F CB 2.460 41.415 39.000 -0.076 0.000 1.143 25 F HN -0.454 7.820 8.300 0.066 0.065 0.491 26 Y N 0.905 121.387 120.300 0.304 0.000 2.462 26 Y HA 0.445 5.287 4.550 0.240 -0.148 0.346 26 Y C -1.574 174.518 175.900 0.319 0.000 0.976 26 Y CA -1.549 56.728 58.100 0.294 0.000 1.044 26 Y CB 4.057 42.706 38.460 0.315 0.000 1.230 26 Y HN 0.754 9.324 8.280 0.483 0.000 0.455 27 E N 2.793 123.155 120.200 0.269 0.000 2.171 27 E HA 0.359 4.660 4.350 -0.083 0.000 0.271 27 E C -1.414 174.719 176.600 -0.778 0.000 0.916 27 E CA -1.884 54.450 56.400 -0.109 0.000 0.774 27 E CB 3.926 33.554 29.700 -0.119 0.000 1.128 27 E HN 0.289 8.832 8.360 0.304 0.000 0.403 28 G N 3.509 111.524 108.800 -1.310 0.000 2.537 28 G HA2 0.584 3.245 3.960 -2.165 0.000 0.323 28 G HA3 0.584 2.938 3.960 -2.677 0.000 0.323 28 G C -1.944 172.543 174.900 -0.688 0.000 1.207 28 G CA -2.456 41.507 45.100 -1.895 0.000 0.976 28 G HN 0.270 8.067 8.290 -0.821 0.000 0.487 29 P HA -0.162 4.133 4.420 -0.208 0.000 0.216 29 P C -1.252 175.961 177.300 -0.145 0.000 1.150 29 P CA 2.327 65.299 63.100 -0.215 0.000 0.843 29 P CB 0.530 32.158 31.700 -0.121 0.000 0.787 30 N N -6.782 111.869 118.700 -0.082 0.000 2.305 30 N HA -0.009 4.691 4.740 -0.067 0.000 0.248 30 N C -2.226 173.367 175.510 0.139 0.000 1.290 30 N CA -1.211 51.824 53.050 -0.026 0.000 0.873 30 N CB 0.366 38.810 38.487 -0.072 0.000 1.261 30 N HN 0.052 8.370 8.380 -0.069 0.020 0.504 31 F N -0.867 119.048 119.950 -0.057 0.000 2.719 31 F HA 0.289 4.869 4.527 0.088 0.000 0.309 31 F C -3.087 172.784 175.800 0.119 0.000 1.138 31 F CA -0.250 57.808 58.000 0.098 0.000 0.943 31 F CB 3.265 42.437 39.000 0.287 0.000 1.304 31 F HN -1.006 7.326 8.300 0.052 0.000 0.445 32 L N 3.153 124.198 121.223 -0.297 0.000 2.333 32 L HA 0.833 5.351 4.340 0.043 -0.153 0.269 32 L C -1.416 175.238 176.870 -0.361 0.000 1.010 32 L CA -1.998 52.754 54.840 -0.148 0.000 0.818 32 L CB 3.632 45.685 42.059 -0.009 0.000 1.306 32 L HN -0.336 7.617 8.230 -0.462 0.000 0.430 33 V N -3.415 116.570 119.914 0.118 0.000 3.141 33 V HA 0.548 4.728 4.120 -0.052 -0.092 0.312 33 V C -2.098 174.093 176.094 0.162 0.000 1.157 33 V CA -3.016 59.337 62.300 0.088 0.000 1.041 33 V CB 3.959 35.858 31.823 0.126 0.000 1.071 33 V HN 0.880 9.262 8.190 0.320 0.000 0.441 34 I N 0.016 120.600 120.570 0.024 0.000 2.378 34 I HA 0.236 4.421 4.170 -0.254 -0.168 0.291 34 I C -1.218 174.924 176.117 0.042 0.000 0.992 34 I CA -1.389 59.840 61.300 -0.119 0.000 1.154 34 I CB 2.486 40.358 38.000 -0.213 0.000 1.315 34 I HN -0.229 8.296 8.210 0.042 -0.290 0.448 35 H N 8.802 127.905 119.070 0.055 0.000 2.878 35 H HA 0.271 4.803 4.556 -0.038 0.000 0.290 35 H C -0.674 174.653 175.328 -0.001 0.000 1.065 35 H CA -0.878 55.178 56.048 0.014 0.000 1.477 35 H CB 2.135 31.938 29.762 0.069 0.000 1.484 35 H HN 0.008 8.470 8.280 0.304 0.000 0.504 36 P HA 0.005 4.487 4.420 0.103 0.000 0.222 36 P C -0.314 177.089 177.300 0.171 0.000 1.153 36 P CA 1.563 64.733 63.100 0.117 0.000 0.798 36 P CB 0.483 32.202 31.700 0.031 0.000 0.796 37 D N -2.991 117.581 120.400 0.288 0.000 2.224 37 D HA -0.111 4.595 4.640 0.109 0.000 0.205 37 D C 1.049 177.389 176.300 0.067 0.000 0.965 37 D CA 1.604 55.703 54.000 0.165 0.000 0.852 37 D CB -0.482 40.427 40.800 0.182 0.000 0.947 37 D HN -0.157 8.467 8.370 0.423 0.000 0.494 38 E N -2.383 117.845 120.200 0.047 0.000 2.190 38 E HA 0.015 4.332 4.350 -0.054 0.000 0.191 38 E C 0.506 177.116 176.600 0.017 0.000 0.978 38 E CA 0.161 56.541 56.400 -0.034 0.000 0.839 38 E CB 0.907 30.539 29.700 -0.114 0.000 0.787 38 E HN -0.486 7.954 8.360 0.183 0.030 0.473 39 C N 0.386 119.716 119.300 0.050 0.000 2.642 39 C HA -0.168 4.290 4.460 -0.003 0.000 0.420 39 C C 0.385 175.403 174.990 0.047 0.000 1.349 39 C CA 1.036 60.073 59.018 0.032 0.000 1.821 39 C CB 0.078 27.850 27.740 0.053 0.000 2.637 39 C HN -0.566 7.717 8.230 0.088 0.000 0.605 40 I N 1.185 121.771 120.570 0.027 0.000 3.941 40 I HA 0.199 4.395 4.170 0.043 0.000 0.335 40 I C -0.874 175.273 176.117 0.051 0.000 1.402 40 I CA -1.158 60.161 61.300 0.033 0.000 1.112 40 I CB -0.032 37.975 38.000 0.011 0.000 1.043 40 I HN 0.086 8.299 8.210 0.004 0.000 0.395 41 D N -1.232 119.219 120.400 0.085 0.000 2.870 41 D HA -0.369 4.451 4.640 0.300 0.000 0.228 41 D C 0.486 176.784 176.300 -0.004 0.000 1.147 41 D CA 1.573 55.677 54.000 0.173 0.000 0.757 41 D CB -1.907 39.046 40.800 0.255 0.000 1.091 41 D HN -0.357 7.986 8.370 0.084 0.077 0.429 42 C N -4.687 114.536 119.300 -0.127 0.000 2.456 42 C HA -0.155 4.266 4.460 -0.065 0.000 0.279 42 C C 0.770 175.619 174.990 -0.235 0.000 1.427 42 C CA -0.338 58.601 59.018 -0.132 0.000 1.778 42 C CB -0.478 27.202 27.740 -0.100 0.000 1.842 42 C HN 0.121 8.257 8.230 -0.124 0.019 0.531 43 A N -1.438 121.038 122.820 -0.573 0.000 3.172 43 A HA -0.371 2.923 4.320 -1.710 0.000 0.263 43 A C 0.128 177.470 177.584 -0.405 0.000 1.215 43 A CA 1.063 52.625 52.037 -0.792 0.000 1.065 43 A CB -1.998 16.846 19.000 -0.261 0.000 1.148 43 A HN -0.095 7.578 8.150 -0.717 0.047 0.904 44 L N -2.656 118.404 121.223 -0.272 0.000 2.201 44 L HA -0.323 3.948 4.340 -0.115 0.000 0.212 44 L C 1.138 177.944 176.870 -0.105 0.000 1.105 44 L CA 2.103 56.860 54.840 -0.139 0.000 0.775 44 L CB -0.406 41.598 42.059 -0.092 0.000 0.913 44 L HN -0.548 7.451 8.230 -0.284 0.061 0.440 45 C N -6.927 112.309 119.300 -0.107 0.000 2.448 45 C HA -0.163 4.289 4.460 -0.013 0.000 0.280 45 C C 1.239 176.222 174.990 -0.012 0.000 1.398 45 C CA -0.152 58.862 59.018 -0.007 0.000 1.774 45 C CB -1.596 26.250 27.740 0.177 0.000 1.888 45 C HN -0.075 8.017 8.230 -0.175 0.033 0.519 46 E N 1.950 122.125 120.200 -0.043 0.000 2.038 46 E HA -0.090 4.284 4.350 0.040 0.000 0.195 46 E C -0.284 176.296 176.600 -0.033 0.000 1.000 46 E CA 4.096 60.502 56.400 0.010 0.000 0.803 46 E CB -1.771 27.988 29.700 0.098 0.000 0.750 46 E HN -0.600 7.641 8.360 -0.119 0.048 0.448 47 P HA -0.013 4.376 4.420 -0.052 0.000 0.241 47 P C -0.307 176.957 177.300 -0.060 0.000 1.191 47 P CA 0.756 63.827 63.100 -0.049 0.000 0.771 47 P CB -0.514 31.162 31.700 -0.041 0.000 0.929 48 E N -2.811 117.354 120.200 -0.060 0.000 2.299 48 E HA -0.007 4.297 4.350 -0.077 0.000 0.193 48 E C -0.264 176.282 176.600 -0.089 0.000 0.998 48 E CA -0.248 56.108 56.400 -0.074 0.000 0.851 48 E CB 0.123 29.779 29.700 -0.073 0.000 0.795 48 E HN -0.446 7.704 8.360 -0.052 0.178 0.492 49 C N 2.718 121.976 119.300 -0.071 0.000 2.540 49 C HA 0.369 4.792 4.460 -0.061 0.000 0.377 49 C C -0.256 174.670 174.990 -0.106 0.000 1.274 49 C CA -2.821 56.161 59.018 -0.061 0.000 1.718 49 C CB -0.481 27.255 27.740 -0.006 0.000 2.391 49 C HN -0.611 7.545 8.230 -0.058 0.040 0.565 50 P HA -0.122 4.146 4.420 -0.253 0.000 0.222 50 P C -0.296 176.908 177.300 -0.161 0.000 1.147 50 P CA 1.626 64.516 63.100 -0.349 0.000 0.790 50 P CB 0.026 31.200 31.700 -0.877 0.000 0.780 51 A N -5.168 117.675 122.820 0.038 0.000 2.238 51 A HA -0.038 4.527 4.320 0.196 -0.127 0.208 51 A C -1.226 176.407 177.584 0.081 0.000 1.177 51 A CA -0.584 51.562 52.037 0.182 0.000 0.804 51 A CB 0.580 19.772 19.000 0.320 0.000 0.823 51 A HN -0.472 7.681 8.150 0.067 0.038 0.482 52 Q N -4.815 114.987 119.800 0.004 0.000 2.457 52 Q HA -0.402 3.874 4.340 -0.106 0.000 0.283 52 Q C -0.456 175.492 176.000 -0.087 0.000 1.234 52 Q CA 0.917 56.681 55.803 -0.065 0.000 0.877 52 Q CB -3.024 25.684 28.738 -0.049 0.000 1.250 52 Q HN -0.341 7.729 8.270 -0.016 0.190 0.481 53 A N -3.489 119.330 122.820 -0.002 0.000 2.195 53 A HA 0.024 4.426 4.320 0.138 0.000 0.210 53 A C -1.283 176.349 177.584 0.080 0.000 1.165 53 A CA 0.705 52.792 52.037 0.082 0.000 0.806 53 A CB 1.544 20.633 19.000 0.148 0.000 0.847 53 A HN -0.579 7.576 8.150 0.025 0.009 0.482 54 I N -2.624 117.920 120.570 -0.044 0.000 2.385 54 I HA 0.420 4.921 4.170 0.201 -0.211 0.294 54 I C -0.846 175.172 176.117 -0.164 0.000 0.988 54 I CA -0.109 61.232 61.300 0.069 0.000 1.265 54 I CB 1.085 39.182 38.000 0.162 0.000 1.388 54 I HN -0.629 7.482 8.210 -0.088 0.046 0.480 55 F N 4.446 124.477 119.950 0.136 0.000 2.599 55 F HA 0.335 4.896 4.527 0.056 0.000 0.311 55 F C 0.473 176.112 175.800 -0.268 0.000 1.076 55 F CA -1.093 56.916 58.000 0.015 0.000 0.937 55 F CB 2.439 41.422 39.000 -0.028 0.000 1.282 55 F HN 0.098 8.610 8.300 0.353 0.000 0.460 56 S N 3.938 119.340 115.700 -0.495 0.000 2.558 56 S HA 0.032 4.496 4.470 -0.010 0.000 0.288 56 S C 1.658 176.026 174.600 -0.386 0.000 1.318 56 S CA -0.030 57.514 58.200 -1.094 0.000 1.056 56 S CB 0.300 63.094 63.200 -0.676 0.000 0.853 56 S HN 0.191 nan 8.310 nan 0.000 0.505 57 E N 6.488 126.495 120.200 -0.323 0.000 2.114 57 E HA -0.392 3.915 4.350 -0.072 0.000 0.199 57 E C 0.991 177.534 176.600 -0.094 0.000 1.008 57 E CA 2.877 59.203 56.400 -0.123 0.000 0.810 57 E CB 0.371 30.024 29.700 -0.078 0.000 0.739 57 E HN 0.314 8.421 8.360 -0.421 0.000 0.456 58 D N -3.555 116.779 120.400 -0.111 0.000 2.336 58 D HA 0.020 4.627 4.640 -0.055 0.000 0.229 58 D C 0.751 177.018 176.300 -0.054 0.000 1.061 58 D CA 1.024 54.983 54.000 -0.068 0.000 0.875 58 D CB -0.838 39.930 40.800 -0.053 0.000 0.904 58 D HN -0.377 7.875 8.370 -0.154 0.026 0.525 59 E N -2.660 117.508 120.200 -0.053 0.000 2.601 59 E HA 0.149 4.489 4.350 -0.017 0.000 0.219 59 E C -0.414 176.119 176.600 -0.111 0.000 0.964 59 E CA -0.669 55.728 56.400 -0.005 0.000 1.050 59 E CB 1.706 31.467 29.700 0.102 0.000 1.068 59 E HN -0.408 7.703 8.360 -0.073 0.205 0.496 60 V N 3.112 122.922 119.914 -0.173 0.000 2.540 60 V HA -0.151 3.509 4.120 -0.766 0.000 0.297 60 V C -1.447 174.418 176.094 -0.382 0.000 1.024 60 V CA -1.911 60.153 62.300 -0.395 0.000 1.105 60 V CB -0.697 31.028 31.823 -0.164 0.000 0.938 60 V HN -0.918 7.209 8.190 -0.105 0.000 0.482 61 P HA 0.007 4.284 4.420 -0.237 0.000 0.267 61 P C 0.515 177.719 177.300 -0.159 0.000 1.201 61 P CA -0.191 62.727 63.100 -0.303 0.000 0.775 61 P CB 0.956 32.465 31.700 -0.319 0.000 0.854 62 E N 2.524 122.668 120.200 -0.094 0.000 2.097 62 E HA -0.421 3.899 4.350 -0.051 0.000 0.196 62 E C 1.155 177.737 176.600 -0.030 0.000 1.000 62 E CA 3.651 60.020 56.400 -0.052 0.000 0.804 62 E CB -0.225 29.453 29.700 -0.036 0.000 0.740 62 E HN 0.529 8.835 8.360 -0.090 0.000 0.454 63 D N -5.084 115.301 120.400 -0.026 0.000 2.363 63 D HA -0.154 4.492 4.640 0.010 0.000 0.226 63 D C 0.370 176.701 176.300 0.052 0.000 1.020 63 D CA 0.871 54.875 54.000 0.008 0.000 0.892 63 D CB -1.100 39.706 40.800 0.011 0.000 0.900 63 D HN 0.034 8.358 8.370 -0.041 0.021 0.531 64 M N -1.768 117.860 119.600 0.046 0.000 2.504 64 M HA 0.264 5.025 4.480 0.330 -0.083 0.370 64 M C 0.332 176.757 176.300 0.208 0.000 1.110 64 M CA -0.719 54.699 55.300 0.196 0.000 0.938 64 M CB 1.615 34.252 32.600 0.062 0.000 1.460 64 M HN -0.548 7.538 8.290 -0.011 0.198 0.535 65 Q N -0.082 119.763 119.800 0.074 0.000 2.234 65 Q HA -0.368 3.993 4.340 0.035 0.000 0.206 65 Q C 2.021 178.048 176.000 0.046 0.000 0.980 65 Q CA 3.973 59.800 55.803 0.042 0.000 0.869 65 Q CB -0.416 28.320 28.738 -0.002 0.000 0.912 65 Q HN -0.695 7.601 8.270 0.043 0.000 0.436 66 E N -0.394 119.813 120.200 0.011 0.000 2.265 66 E HA -0.229 4.072 4.350 -0.081 0.000 0.196 66 E C 1.453 177.970 176.600 -0.139 0.000 0.996 66 E CA 2.225 58.564 56.400 -0.101 0.000 0.832 66 E CB -1.726 27.861 29.700 -0.189 0.000 0.756 66 E HN 0.366 8.709 8.360 0.026 0.032 0.491 67 F N -0.507 119.451 119.950 0.014 0.000 2.269 67 F HA -0.260 4.314 4.527 0.078 0.000 0.301 67 F C 1.975 177.812 175.800 0.061 0.000 1.082 67 F CA 3.733 61.775 58.000 0.070 0.000 1.360 67 F CB -0.282 38.796 39.000 0.130 0.000 1.041 67 F HN -0.400 8.006 8.300 0.244 0.040 0.512 68 I N -0.829 119.834 120.570 0.156 0.000 2.142 68 I HA -0.615 3.624 4.170 0.114 0.000 0.240 68 I C 1.418 177.553 176.117 0.031 0.000 1.078 68 I CA 4.239 65.591 61.300 0.087 0.000 1.343 68 I CB -0.395 37.629 38.000 0.041 0.000 1.046 68 I HN -0.448 7.705 8.210 0.138 0.139 0.405 69 Q N -0.488 119.306 119.800 -0.011 0.000 2.172 69 Q HA -0.277 4.033 4.340 -0.050 0.000 0.200 69 Q C 2.400 178.357 176.000 -0.071 0.000 0.964 69 Q CA 3.049 58.822 55.803 -0.050 0.000 0.855 69 Q CB 0.173 28.872 28.738 -0.065 0.000 0.918 69 Q HN -0.319 7.943 8.270 -0.013 0.000 0.444 70 L N 0.185 121.366 121.223 -0.069 0.000 2.083 70 L HA -0.346 3.916 4.340 -0.129 0.000 0.209 70 L C 1.424 178.279 176.870 -0.024 0.000 1.083 70 L CA 2.871 57.659 54.840 -0.087 0.000 0.752 70 L CB -0.229 41.737 42.059 -0.155 0.000 0.899 70 L HN -0.359 7.815 8.230 -0.066 0.016 0.433 71 N N -0.716 118.024 118.700 0.067 0.000 2.084 71 N HA -0.413 4.376 4.740 0.081 0.000 0.190 71 N C 1.952 177.406 175.510 -0.094 0.000 1.030 71 N CA 3.754 56.833 53.050 0.048 0.000 0.849 71 N CB -0.021 38.525 38.487 0.097 0.000 1.012 71 N HN -0.069 8.374 8.380 0.105 0.000 0.423 72 A N -0.249 122.505 122.820 -0.110 0.000 1.940 72 A HA -0.277 3.881 4.320 -0.270 0.000 0.219 72 A C 1.676 179.107 177.584 -0.256 0.000 1.176 72 A CA 2.817 54.732 52.037 -0.203 0.000 0.631 72 A CB -0.590 18.324 19.000 -0.142 0.000 0.814 72 A HN -0.661 7.450 8.150 -0.065 0.000 0.446 73 E N -2.428 117.648 120.200 -0.206 0.000 2.046 73 E HA -0.207 4.018 4.350 -0.209 0.000 0.190 73 E C 2.989 179.410 176.600 -0.299 0.000 0.982 73 E CA 2.577 58.843 56.400 -0.222 0.000 0.800 73 E CB 0.145 29.733 29.700 -0.188 0.000 0.756 73 E HN -0.450 7.792 8.360 -0.168 0.017 0.449 74 L N -1.124 119.884 121.223 -0.359 0.000 2.291 74 L HA -0.169 3.780 4.340 -0.652 0.000 0.214 74 L C 1.385 177.995 176.870 -0.433 0.000 1.120 74 L CA 2.033 56.513 54.840 -0.599 0.000 0.799 74 L CB -0.361 41.138 42.059 -0.935 0.000 0.925 74 L HN -0.011 8.042 8.230 -0.295 0.000 0.446 75 A N -2.199 120.427 122.820 -0.322 0.000 2.121 75 A HA -0.231 3.954 4.320 -0.224 0.000 0.218 75 A C 1.140 178.443 177.584 -0.468 0.000 1.154 75 A CA 2.386 54.197 52.037 -0.377 0.000 0.679 75 A CB -0.560 18.159 19.000 -0.467 0.000 0.795 75 A HN -0.192 7.736 8.150 -0.315 0.033 0.458 76 E N -2.928 117.065 120.200 -0.345 0.000 2.299 76 E HA -0.117 4.114 4.350 -0.198 0.000 0.193 76 E C 0.800 177.324 176.600 -0.128 0.000 0.998 76 E CA 1.213 57.481 56.400 -0.219 0.000 0.851 76 E CB 0.649 30.245 29.700 -0.174 0.000 0.795 76 E HN -0.428 7.676 8.360 -0.343 0.050 0.492 77 V N -7.229 112.609 119.914 -0.127 0.000 3.612 77 V HA 0.217 4.342 4.120 0.008 0.000 0.268 77 V C 0.190 176.397 176.094 0.188 0.000 1.365 77 V CA 0.296 62.583 62.300 -0.022 0.000 1.044 77 V CB 1.392 33.157 31.823 -0.097 0.000 0.820 77 V HN -0.561 7.343 8.190 -0.200 0.166 0.444 78 W N 1.609 122.940 121.300 0.051 0.000 2.415 78 W HA 0.330 5.053 4.660 0.105 0.000 0.355 78 W C -2.045 174.611 176.519 0.228 0.000 1.161 78 W CA -2.625 54.797 57.345 0.129 0.000 1.315 78 W CB -0.905 28.652 29.460 0.163 0.000 1.261 78 W HN -0.554 7.728 8.180 0.169 0.000 0.636 79 P HA 0.126 4.746 4.420 0.334 0.000 0.278 79 P C -1.590 175.905 177.300 0.324 0.000 1.238 79 P CA -0.958 62.333 63.100 0.319 0.000 0.794 79 P CB 1.148 32.935 31.700 0.146 0.000 0.955 80 N N 1.301 120.126 118.700 0.209 0.000 2.492 80 N HA -0.047 4.430 4.740 -0.712 -0.164 0.260 80 N C -0.716 174.723 175.510 -0.119 0.000 1.215 80 N CA 0.349 53.262 53.050 -0.228 0.000 0.923 80 N CB 1.036 39.407 38.487 -0.194 0.000 1.092 80 N HN 0.149 8.685 8.380 0.260 0.000 0.448 81 I N 5.344 125.814 120.570 -0.166 0.000 2.436 81 I HA 0.350 4.477 4.170 -0.072 0.000 0.289 81 I C -2.189 173.877 176.117 -0.085 0.000 1.010 81 I CA -1.499 59.748 61.300 -0.089 0.000 1.098 81 I CB 2.116 40.075 38.000 -0.068 0.000 1.266 81 I HN 0.142 8.196 8.210 -0.259 0.000 0.434 82 T N 4.510 119.022 114.554 -0.069 0.000 3.058 82 T HA 0.150 4.472 4.350 -0.046 0.000 0.278 82 T C -0.939 173.728 174.700 -0.055 0.000 0.974 82 T CA -0.641 61.426 62.100 -0.054 0.000 0.893 82 T CB 0.754 69.596 68.868 -0.044 0.000 1.138 82 T HN 0.080 8.282 8.240 -0.063 0.000 0.529 83 E N 0.482 120.644 120.200 -0.062 0.000 2.272 83 E HA 0.119 4.606 4.350 -0.056 -0.171 0.269 83 E C -0.880 175.677 176.600 -0.072 0.000 0.877 83 E CA -1.539 54.826 56.400 -0.059 0.000 0.755 83 E CB 2.777 32.450 29.700 -0.045 0.000 1.192 83 E HN -0.479 7.841 8.360 -0.065 0.000 0.422 84 K N 4.550 124.907 120.400 -0.071 0.000 2.518 84 K HA -0.282 3.987 4.320 -0.086 0.000 0.276 84 K C -0.537 176.031 176.600 -0.052 0.000 0.974 84 K CA 1.304 57.550 56.287 -0.069 0.000 0.986 84 K CB 0.492 32.958 32.500 -0.058 0.000 0.901 84 K HN 0.242 8.816 8.250 -0.067 -0.364 0.497 85 K N 1.494 121.865 120.400 -0.048 0.000 2.469 85 K HA 0.336 4.637 4.320 -0.032 0.000 0.268 85 K C -1.878 174.709 176.600 -0.022 0.000 1.027 85 K CA -2.263 54.002 56.287 -0.037 0.000 0.893 85 K CB 2.261 34.734 32.500 -0.045 0.000 1.460 85 K HN 0.179 8.398 8.250 -0.053 0.000 0.449 86 D N 0.746 121.136 120.400 -0.018 0.000 2.472 86 D HA 0.065 4.711 4.640 0.010 0.000 0.237 86 D C -1.078 175.215 176.300 -0.011 0.000 1.141 86 D CA -0.876 53.122 54.000 -0.004 0.000 0.875 86 D CB -0.710 40.085 40.800 -0.008 0.000 1.192 86 D HN 0.124 8.481 8.370 -0.022 0.000 0.450 87 P HA -0.105 4.450 4.420 -0.077 -0.182 0.271 87 P C -0.412 176.841 177.300 -0.079 0.000 1.233 87 P CA -0.242 62.829 63.100 -0.048 0.000 0.789 87 P CB 0.952 32.652 31.700 -0.000 0.000 0.951 88 L N 0.012 121.152 121.223 -0.139 0.000 2.506 88 L HA -0.043 4.248 4.340 -0.081 0.000 0.281 88 L C 0.899 177.733 176.870 -0.060 0.000 1.228 88 L CA -0.256 54.522 54.840 -0.103 0.000 0.850 88 L CB -1.177 40.802 42.059 -0.133 0.000 1.110 88 L HN -0.351 7.761 8.230 -0.197 0.000 0.496 89 P HA -0.195 4.228 4.420 0.005 0.000 0.216 89 P C -0.410 176.911 177.300 0.035 0.000 1.154 89 P CA 1.990 65.092 63.100 0.004 0.000 0.865 89 P CB 0.155 31.859 31.700 0.006 0.000 0.789 90 D N -2.636 117.805 120.400 0.070 0.000 2.894 90 D HA 0.223 4.918 4.640 0.092 0.000 0.273 90 D C -0.436 175.979 176.300 0.193 0.000 1.328 90 D CA -0.767 53.314 54.000 0.136 0.000 0.845 90 D CB -0.269 40.654 40.800 0.204 0.000 1.072 90 D HN -0.164 8.239 8.370 0.055 0.000 0.484 91 A N 0.147 123.011 122.820 0.073 0.000 1.908 91 A HA -0.292 4.216 4.320 0.024 -0.173 0.218 91 A C 0.781 178.439 177.584 0.123 0.000 1.181 91 A CA 3.251 55.291 52.037 0.006 0.000 0.627 91 A CB -0.027 18.794 19.000 -0.298 0.000 0.818 91 A HN -0.635 7.467 8.150 0.029 0.066 0.445 92 E N -2.803 117.476 120.200 0.131 0.000 2.118 92 E HA -0.305 4.157 4.350 0.186 0.000 0.195 92 E C 1.236 177.882 176.600 0.077 0.000 0.992 92 E CA 2.617 59.098 56.400 0.134 0.000 0.804 92 E CB -0.597 29.161 29.700 0.096 0.000 0.741 92 E HN 0.274 8.687 8.360 0.113 0.014 0.458 93 D N -1.597 118.822 120.400 0.032 0.000 2.178 93 D HA -0.115 4.447 4.640 -0.130 0.000 0.201 93 D C 0.965 177.121 176.300 -0.241 0.000 0.980 93 D CA 2.151 56.067 54.000 -0.141 0.000 0.842 93 D CB -0.057 40.593 40.800 -0.250 0.000 0.948 93 D HN -0.423 7.973 8.370 0.066 0.014 0.472 94 W N -2.835 118.462 121.300 -0.004 0.000 3.114 94 W HA 0.013 4.675 4.660 0.004 0.000 0.279 94 W C -0.304 176.236 176.519 0.034 0.000 1.277 94 W CA -0.058 57.287 57.345 0.000 0.000 1.630 94 W CB 1.100 30.539 29.460 -0.034 0.000 1.087 94 W HN -0.795 7.403 8.180 0.262 0.139 0.637 95 D N 0.343 120.887 120.400 0.240 0.000 2.363 95 D HA -0.189 4.727 4.640 0.236 -0.134 0.263 95 D C 0.665 177.058 176.300 0.155 0.000 1.258 95 D CA 1.847 55.978 54.000 0.218 0.000 0.907 95 D CB -1.114 39.846 40.800 0.266 0.000 1.107 95 D HN -0.671 7.828 8.370 0.214 0.000 0.495 96 G N 6.753 115.646 108.800 0.155 0.000 2.201 96 G HA2 -0.342 3.686 3.960 0.114 0.000 0.212 96 G HA3 -0.342 3.673 3.960 0.092 0.000 0.212 96 G C -0.531 174.434 174.900 0.109 0.000 0.994 96 G CA -0.256 44.913 45.100 0.115 0.000 0.644 96 G HN 0.324 9.092 8.290 0.179 -0.371 0.508 97 V N 2.339 122.339 119.914 0.143 0.000 2.614 97 V HA -0.142 4.036 4.120 0.095 0.000 0.291 97 V C -0.331 175.874 176.094 0.185 0.000 1.049 97 V CA 1.014 63.404 62.300 0.150 0.000 1.038 97 V CB 0.604 32.550 31.823 0.205 0.000 0.980 97 V HN -0.631 7.599 8.190 0.174 0.063 0.481 98 K N 6.023 126.510 120.400 0.146 0.000 2.087 98 K HA 0.154 4.556 4.320 0.136 0.000 0.255 98 K C 0.715 177.406 176.600 0.152 0.000 0.988 98 K CA -1.128 55.239 56.287 0.133 0.000 0.915 98 K CB 1.151 33.708 32.500 0.094 0.000 1.043 98 K HN 0.006 8.329 8.250 0.122 0.000 0.457 99 G N 0.354 109.234 108.800 0.133 0.000 2.147 99 G HA2 -0.316 3.706 3.960 0.103 0.000 0.244 99 G HA3 -0.316 3.698 3.960 0.090 0.000 0.244 99 G C 0.735 175.702 174.900 0.113 0.000 1.005 99 G CA 0.794 45.960 45.100 0.111 0.000 0.713 99 G HN 0.371 8.798 8.290 0.128 -0.060 0.515 100 K N -0.092 120.414 120.400 0.177 0.000 2.504 100 K HA -0.169 4.339 4.320 0.313 0.000 0.195 100 K C 1.626 178.274 176.600 0.080 0.000 1.036 100 K CA 0.692 57.107 56.287 0.213 0.000 0.984 100 K CB -0.156 32.489 32.500 0.241 0.000 0.788 100 K HN -0.215 8.486 8.250 0.185 -0.341 0.488 101 L N 0.779 122.054 121.223 0.087 0.000 2.129 101 L HA -0.388 3.946 4.340 -0.009 0.000 0.212 101 L C 1.141 177.948 176.870 -0.104 0.000 1.087 101 L CA 2.950 57.792 54.840 0.002 0.000 0.757 101 L CB -0.347 41.705 42.059 -0.011 0.000 0.896 101 L HN -0.048 8.447 8.230 0.145 -0.179 0.434 102 Q N -2.330 117.371 119.800 -0.165 0.000 2.364 102 Q HA -0.266 3.969 4.340 -0.176 0.000 0.209 102 Q C 1.147 176.964 176.000 -0.306 0.000 0.977 102 Q CA 2.413 58.061 55.803 -0.258 0.000 0.885 102 Q CB -0.272 28.270 28.738 -0.328 0.000 0.941 102 Q HN -0.303 7.859 8.270 -0.140 0.024 0.464 103 H N -2.854 116.180 119.070 -0.059 0.000 2.586 103 H HA 0.043 4.550 4.556 -0.083 0.000 0.273 103 H C -0.604 174.660 175.328 -0.107 0.000 0.997 103 H CA -0.413 55.572 56.048 -0.105 0.000 1.177 103 H CB 0.908 30.539 29.762 -0.219 0.000 1.471 103 H HN -0.324 7.652 8.280 -0.201 0.184 0.538 104 L N 1.121 122.336 121.223 -0.013 0.000 2.540 104 L HA -0.239 4.222 4.340 -0.021 -0.133 0.276 104 L C -0.019 176.879 176.870 0.046 0.000 1.212 104 L CA 0.480 55.308 54.840 -0.020 0.000 0.893 104 L CB 0.364 42.361 42.059 -0.103 0.000 1.138 104 L HN -0.692 7.338 8.230 -0.049 0.170 0.491 105 E N 6.817 127.077 120.200 0.101 0.000 2.166 105 E HA 0.181 4.587 4.350 0.094 0.000 0.275 105 E C -1.163 175.599 176.600 0.270 0.000 0.941 105 E CA -0.986 55.488 56.400 0.123 0.000 0.784 105 E CB 1.579 31.313 29.700 0.056 0.000 1.115 105 E HN -0.242 8.448 8.360 0.108 -0.265 0.399 106 R N 0.000 120.653 120.500 0.255 0.000 2.786 106 R HA 0.000 4.715 4.340 0.625 0.000 0.208 106 R CA 0.000 56.339 56.100 0.398 0.000 0.921 106 R CB 0.000 30.428 30.300 0.214 0.000 0.687 106 R HN 0.000 8.372 8.270 0.169 0.000 0.535