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 3l5x_1_A DATA FIRST_RESID 7 DATA SEQUENCE STALRELIEE LVNITQXXXX PLcNGSMVWS INLTAGMYcA ALESLINVSG DATA SEQUENCE cSAIEKTQRM LSGFcPHKVS AGQFSSLHVR DTKIEVAQFV KDLLLHLKKL DATA SEQUENCE FREGR 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.697 174.600 0.161 0.000 1.055 7 S CA 0.000 58.261 58.200 0.102 0.000 1.107 7 S CB 0.000 63.296 63.200 0.160 0.000 0.593 8 T N 2.571 117.186 114.554 0.102 0.000 2.812 8 T HA 0.088 4.438 4.350 0.001 0.000 0.264 8 T C 1.973 176.735 174.700 0.103 0.000 1.042 8 T CA 2.202 64.358 62.100 0.094 0.000 1.140 8 T CB -0.598 68.296 68.868 0.043 0.000 0.870 8 T HN 0.888 nan 8.240 nan 0.000 0.445 9 A N 1.395 124.261 122.820 0.078 0.000 1.902 9 A HA 0.068 4.388 4.320 0.001 0.000 0.217 9 A C 2.241 180.041 177.584 0.359 0.000 1.181 9 A CA 1.644 53.730 52.037 0.081 0.000 0.623 9 A CB -0.960 17.898 19.000 -0.236 0.000 0.818 9 A HN 0.523 nan 8.150 nan 0.000 0.443 10 L N 0.095 121.593 121.223 0.458 0.000 1.994 10 L HA -0.135 4.205 4.340 0.001 0.000 0.208 10 L C 2.446 179.472 176.870 0.260 0.000 1.071 10 L CA 2.608 57.691 54.840 0.405 0.000 0.745 10 L CB -0.866 41.416 42.059 0.371 0.000 0.892 10 L HN 0.502 nan 8.230 nan 0.000 0.431 11 R N -0.217 120.441 120.500 0.263 0.000 2.094 11 R HA -0.217 4.123 4.340 0.001 0.000 0.239 11 R C 2.183 178.516 176.300 0.055 0.000 1.137 11 R CA 2.210 58.379 56.100 0.115 0.000 0.943 11 R CB -0.406 29.998 30.300 0.174 0.000 0.850 11 R HN 0.557 nan 8.270 nan 0.000 0.433 12 E N -0.061 120.196 120.200 0.095 0.000 2.118 12 E HA -0.215 4.136 4.350 0.001 0.000 0.195 12 E C 1.936 178.584 176.600 0.079 0.000 0.992 12 E CA 1.318 57.760 56.400 0.071 0.000 0.804 12 E CB -0.161 29.581 29.700 0.071 0.000 0.741 12 E HN 0.265 nan 8.360 nan 0.000 0.458 13 L N 0.998 122.300 121.223 0.132 0.000 2.056 13 L HA -0.107 4.233 4.340 0.001 0.000 0.207 13 L C 1.991 178.898 176.870 0.061 0.000 1.078 13 L CA 1.350 56.266 54.840 0.127 0.000 0.749 13 L CB -0.215 41.963 42.059 0.198 0.000 0.901 13 L HN 0.098 nan 8.230 nan 0.000 0.433 14 I N -0.313 120.273 120.570 0.028 0.000 2.151 14 I HA -0.331 3.839 4.170 0.001 0.000 0.243 14 I C 2.408 178.503 176.117 -0.036 0.000 1.080 14 I CA 1.723 63.002 61.300 -0.035 0.000 1.339 14 I CB -0.378 37.544 38.000 -0.130 0.000 1.039 14 I HN 0.373 nan 8.210 nan 0.000 0.409 15 E N 0.145 120.326 120.200 -0.031 0.000 2.072 15 E HA -0.221 4.129 4.350 0.001 0.000 0.191 15 E C 2.127 178.724 176.600 -0.004 0.000 0.985 15 E CA 0.806 57.190 56.400 -0.027 0.000 0.801 15 E CB -0.097 29.590 29.700 -0.021 0.000 0.750 15 E HN 0.380 nan 8.360 nan 0.000 0.452 16 E N 1.051 121.261 120.200 0.016 0.000 2.051 16 E HA -0.156 4.195 4.350 0.001 0.000 0.192 16 E C 2.259 178.873 176.600 0.024 0.000 0.991 16 E CA 0.780 57.195 56.400 0.025 0.000 0.799 16 E CB -0.203 29.522 29.700 0.042 0.000 0.748 16 E HN 0.273 nan 8.360 nan 0.000 0.449 17 L N 0.102 121.342 121.223 0.028 0.000 2.046 17 L HA -0.184 4.156 4.340 0.001 0.000 0.208 17 L C 2.602 179.479 176.870 0.012 0.000 1.077 17 L CA 0.767 55.624 54.840 0.028 0.000 0.747 17 L CB -0.537 41.541 42.059 0.031 0.000 0.896 17 L HN 0.014 nan 8.230 nan 0.000 0.432 18 V N 0.250 120.162 119.914 -0.003 0.000 2.332 18 V HA -0.312 3.808 4.120 0.001 0.000 0.248 18 V C 2.422 178.514 176.094 -0.004 0.000 1.055 18 V CA 2.023 64.316 62.300 -0.011 0.000 1.038 18 V CB -0.715 31.091 31.823 -0.028 0.000 0.651 18 V HN 0.557 nan 8.190 nan 0.000 0.450 19 N N 0.936 119.636 118.700 -0.000 0.000 2.069 19 N HA -0.172 4.569 4.740 0.001 0.000 0.191 19 N C 1.736 177.251 175.510 0.007 0.000 1.031 19 N CA 2.328 55.380 53.050 0.003 0.000 0.852 19 N CB -0.133 38.358 38.487 0.006 0.000 1.018 19 N HN 0.701 nan 8.380 nan 0.000 0.423 20 I N -1.697 118.881 120.570 0.013 0.000 3.684 20 I HA 0.133 4.304 4.170 0.001 0.000 0.304 20 I C 1.077 177.205 176.117 0.017 0.000 1.278 20 I CA 0.771 62.081 61.300 0.017 0.000 1.272 20 I CB -0.084 37.931 38.000 0.024 0.000 1.029 20 I HN -0.008 nan 8.210 nan 0.000 0.458 21 T N -3.337 111.226 114.554 0.014 0.000 3.003 21 T HA 0.396 4.747 4.350 0.001 0.000 0.261 21 T C 0.943 175.647 174.700 0.007 0.000 1.003 21 T CA 0.447 62.555 62.100 0.014 0.000 0.917 21 T CB -0.211 68.667 68.868 0.016 0.000 1.084 21 T HN 0.512 nan 8.240 nan 0.000 0.522 28 L N 2.961 124.189 121.223 0.009 0.000 2.559 28 L HA 0.156 4.497 4.340 0.001 0.000 0.274 28 L C 0.674 177.547 176.870 0.004 0.000 1.205 28 L CA 0.571 55.417 54.840 0.010 0.000 0.907 28 L CB -0.151 41.921 42.059 0.021 0.000 1.153 28 L HN 0.723 nan 8.230 nan 0.000 0.490 29 c N 3.654 122.252 118.600 -0.002 0.000 3.349 29 c HA -0.186 4.384 4.570 0.001 0.000 0.275 29 c C 0.761 174.841 174.090 -0.016 0.000 1.322 29 c CA -0.090 56.232 56.329 -0.012 0.000 2.261 29 c CB -2.895 39.603 42.510 -0.020 0.000 1.446 29 c HN 0.919 nan 8.230 nan 0.000 0.533 30 N N 0.805 119.498 118.700 -0.012 0.000 2.440 30 N HA 0.385 5.126 4.740 0.001 0.000 0.265 30 N C 1.198 176.696 175.510 -0.020 0.000 1.239 30 N CA 1.893 54.935 53.050 -0.013 0.000 0.909 30 N CB 0.612 39.093 38.487 -0.009 0.000 1.066 30 N HN 1.143 nan 8.380 nan 0.000 0.474 31 G N 1.774 110.559 108.800 -0.024 0.000 2.254 31 G HA2 -0.234 3.727 3.960 0.001 0.000 0.225 31 G HA3 -0.234 3.727 3.960 0.001 0.000 0.225 31 G C 0.020 174.892 174.900 -0.047 0.000 1.003 31 G CA 0.142 45.223 45.100 -0.032 0.000 0.622 31 G HN 0.626 nan 8.290 nan 0.000 0.507 32 S N 2.598 118.268 115.700 -0.051 0.000 2.510 32 S HA 0.671 5.141 4.470 0.001 0.000 0.279 32 S C 0.450 174.995 174.600 -0.092 0.000 1.284 32 S CA 0.200 58.355 58.200 -0.073 0.000 1.059 32 S CB 0.580 63.739 63.200 -0.069 0.000 0.901 32 S HN 0.336 nan 8.310 nan 0.000 0.491 33 M N 3.918 123.438 119.600 -0.133 0.000 2.456 33 M HA 0.558 5.039 4.480 0.001 0.000 0.324 33 M C -0.278 175.866 176.300 -0.259 0.000 1.124 33 M CA -0.779 54.420 55.300 -0.168 0.000 0.959 33 M CB 1.351 33.842 32.600 -0.183 0.000 1.692 33 M HN 0.458 nan 8.290 nan 0.000 0.444 34 V N -1.293 118.459 119.914 -0.270 0.000 3.141 34 V HA 0.650 4.770 4.120 0.001 0.000 0.312 34 V C -1.386 174.546 176.094 -0.269 0.000 1.157 34 V CA -1.243 60.842 62.300 -0.358 0.000 1.041 34 V CB 1.605 33.161 31.823 -0.444 0.000 1.071 34 V HN 0.927 nan 8.190 nan 0.000 0.441 35 W N 1.050 122.327 121.300 -0.040 0.000 2.251 35 W HA 0.486 5.146 4.660 0.000 0.000 0.327 35 W C 0.937 177.551 176.519 0.159 0.000 1.361 35 W CA 0.268 57.629 57.345 0.027 0.000 1.234 35 W CB 0.592 30.050 29.460 -0.003 0.000 1.212 35 W HN 0.656 nan 8.180 nan 0.000 0.557 36 S N 2.979 118.931 115.700 0.420 0.000 2.573 36 S HA 0.247 4.718 4.470 0.001 0.000 0.277 36 S C -0.322 174.446 174.600 0.280 0.000 1.346 36 S CA -0.300 58.106 58.200 0.344 0.000 1.034 36 S CB 0.412 63.732 63.200 0.200 0.000 0.879 36 S HN 0.227 nan 8.310 nan 0.000 0.528 37 I N 1.995 122.662 120.570 0.162 0.000 2.646 37 I HA 0.276 4.446 4.170 0.001 0.000 0.299 37 I C 0.175 176.262 176.117 -0.051 0.000 1.036 37 I CA -0.455 60.877 61.300 0.054 0.000 1.074 37 I CB 1.807 39.822 38.000 0.026 0.000 1.258 37 I HN 0.547 nan 8.210 nan 0.000 0.430 38 N N 6.030 124.701 118.700 -0.049 0.000 3.303 38 N HA 0.219 4.959 4.740 0.001 0.000 0.304 38 N C -0.783 174.646 175.510 -0.135 0.000 1.302 38 N CA -0.221 52.787 53.050 -0.069 0.000 1.213 38 N CB -0.448 38.020 38.487 -0.032 0.000 1.481 38 N HN 0.459 nan 8.380 nan 0.000 0.546 39 L N 0.681 121.769 121.223 -0.226 0.000 2.877 39 L HA -0.099 4.241 4.340 0.001 0.000 0.287 39 L C 0.867 177.538 176.870 -0.333 0.000 1.112 39 L CA 0.605 55.187 54.840 -0.429 0.000 0.986 39 L CB -0.824 40.947 42.059 -0.480 0.000 1.384 39 L HN 0.325 nan 8.230 nan 0.000 0.460 40 T N 2.215 116.578 114.554 -0.319 0.000 2.864 40 T HA 0.692 5.042 4.350 0.001 0.000 0.299 40 T C -0.306 174.408 174.700 0.025 0.000 1.166 40 T CA -0.127 61.929 62.100 -0.073 0.000 1.007 40 T CB 1.373 70.220 68.868 -0.035 0.000 1.219 40 T HN 0.654 nan 8.240 nan 0.000 0.506 41 A N 0.704 123.601 122.820 0.129 0.000 2.603 41 A HA 0.433 4.754 4.320 0.001 0.000 0.235 41 A C 1.674 179.275 177.584 0.029 0.000 1.035 41 A CA 1.170 53.262 52.037 0.092 0.000 0.755 41 A CB -1.249 17.779 19.000 0.046 0.000 0.954 41 A HN 2.226 nan 8.150 nan 0.000 0.511 42 G N 1.338 110.124 108.800 -0.024 0.000 2.212 42 G HA2 -0.273 3.687 3.960 0.001 0.000 0.266 42 G HA3 -0.273 3.687 3.960 0.001 0.000 0.266 42 G C 0.608 175.483 174.900 -0.041 0.000 0.978 42 G CA 0.573 45.673 45.100 -0.001 0.000 0.632 42 G HN 0.801 nan 8.290 nan 0.000 0.537 43 M N 0.989 120.514 119.600 -0.124 0.000 3.201 43 M HA 0.240 4.720 4.480 0.001 0.000 0.194 43 M C 1.427 177.676 176.300 -0.085 0.000 1.313 43 M CA 0.227 55.475 55.300 -0.087 0.000 1.332 43 M CB -0.518 32.008 32.600 -0.122 0.000 1.542 43 M HN 0.455 nan 8.290 nan 0.000 0.428 44 Y N -1.217 119.113 120.300 0.050 0.000 2.200 44 Y HA -0.260 4.290 4.550 0.000 0.000 0.290 44 Y C 2.556 178.493 175.900 0.061 0.000 1.137 44 Y CA 1.132 59.257 58.100 0.041 0.000 1.163 44 Y CB -0.310 38.184 38.460 0.056 0.000 0.988 44 Y HN 0.471 nan 8.280 nan 0.000 0.518 45 c N -0.415 118.309 118.600 0.206 0.000 2.432 45 c HA -0.192 4.379 4.570 0.001 0.000 0.277 45 c C 3.032 177.207 174.090 0.142 0.000 1.249 45 c CA 1.058 57.457 56.329 0.117 0.000 1.725 45 c CB -1.462 41.117 42.510 0.116 0.000 2.028 45 c HN 0.637 nan 8.230 nan 0.000 0.477 46 A N 0.683 123.578 122.820 0.125 0.000 1.908 46 A HA 0.019 4.339 4.320 0.001 0.000 0.218 46 A C 2.377 180.080 177.584 0.199 0.000 1.181 46 A CA 2.217 54.330 52.037 0.126 0.000 0.627 46 A CB -0.973 18.065 19.000 0.062 0.000 0.818 46 A HN 0.593 nan 8.150 nan 0.000 0.445 47 A N -0.652 122.289 122.820 0.201 0.000 1.908 47 A HA -0.063 4.258 4.320 0.001 0.000 0.218 47 A C 2.137 179.895 177.584 0.290 0.000 1.181 47 A CA 1.838 54.075 52.037 0.333 0.000 0.627 47 A CB -0.579 18.562 19.000 0.235 0.000 0.818 47 A HN 0.677 nan 8.150 nan 0.000 0.445 48 L N -0.007 121.336 121.223 0.200 0.000 2.072 48 L HA -0.064 4.276 4.340 0.001 0.000 0.205 48 L C 2.085 179.018 176.870 0.104 0.000 1.079 48 L CA 2.239 57.161 54.840 0.135 0.000 0.752 48 L CB -0.812 41.311 42.059 0.106 0.000 0.906 48 L HN 0.514 nan 8.230 nan 0.000 0.436 49 E N -1.163 119.119 120.200 0.136 0.000 2.171 49 E HA -0.243 4.107 4.350 0.001 0.000 0.197 49 E C 2.225 178.960 176.600 0.226 0.000 0.997 49 E CA 1.397 57.878 56.400 0.135 0.000 0.810 49 E CB -0.129 29.708 29.700 0.229 0.000 0.738 49 E HN 0.559 nan 8.360 nan 0.000 0.467 50 S N 0.265 116.109 115.700 0.239 0.000 2.336 50 S HA -0.034 4.436 4.470 0.001 0.000 0.216 50 S C 1.915 176.476 174.600 -0.065 0.000 1.032 50 S CA 0.542 58.844 58.200 0.170 0.000 0.973 50 S CB -0.117 63.136 63.200 0.088 0.000 0.888 50 S HN 0.181 nan 8.310 nan 0.000 0.455 51 L N 1.446 122.578 121.223 -0.151 0.000 2.275 51 L HA 0.031 4.372 4.340 0.001 0.000 0.215 51 L C 2.326 179.154 176.870 -0.070 0.000 1.119 51 L CA 0.512 55.246 54.840 -0.177 0.000 0.790 51 L CB -0.329 41.675 42.059 -0.092 0.000 0.919 51 L HN 0.412 nan 8.230 nan 0.000 0.443 52 I N 0.659 121.214 120.570 -0.025 0.000 2.700 52 I HA -0.235 3.935 4.170 0.001 0.000 0.261 52 I C 1.521 177.617 176.117 -0.035 0.000 1.219 52 I CA 1.250 62.535 61.300 -0.025 0.000 1.463 52 I CB -0.401 37.583 38.000 -0.027 0.000 1.092 52 I HN 0.406 nan 8.210 nan 0.000 0.452 53 N N 0.598 119.279 118.700 -0.032 0.000 2.461 53 N HA -0.002 4.738 4.740 0.001 0.000 0.188 53 N C 0.320 175.802 175.510 -0.047 0.000 1.134 53 N CA 0.186 53.223 53.050 -0.022 0.000 0.878 53 N CB 0.424 38.934 38.487 0.037 0.000 0.972 53 N HN 0.116 nan 8.380 nan 0.000 0.456 54 V N 1.632 121.508 119.914 -0.062 0.000 2.488 54 V HA 0.079 4.200 4.120 0.001 0.000 0.277 54 V C 1.303 177.373 176.094 -0.040 0.000 1.046 54 V CA -0.067 62.195 62.300 -0.063 0.000 0.986 54 V CB 1.400 33.180 31.823 -0.072 0.000 0.989 54 V HN 0.216 nan 8.190 nan 0.000 0.475 55 S N 2.842 118.520 115.700 -0.036 0.000 2.564 55 S HA 0.155 4.625 4.470 0.001 0.000 0.231 55 S C 1.399 175.986 174.600 -0.020 0.000 1.067 55 S CA 0.476 58.661 58.200 -0.025 0.000 0.908 55 S CB 0.425 63.612 63.200 -0.023 0.000 0.809 55 S HN 0.834 nan 8.310 nan 0.000 0.491 56 G N 0.448 109.235 108.800 -0.022 0.000 3.805 56 G HA2 0.396 4.356 3.960 0.001 0.000 0.290 56 G HA3 0.396 4.356 3.960 0.001 0.000 0.290 56 G C -0.373 174.518 174.900 -0.015 0.000 1.077 56 G CA -0.241 44.849 45.100 -0.017 0.000 0.852 56 G HN 0.499 nan 8.290 nan 0.000 0.531 57 c N 1.576 120.167 118.600 -0.015 0.000 2.455 57 c HA 0.552 5.122 4.570 0.001 0.000 0.321 57 c C 1.880 175.966 174.090 -0.006 0.000 1.102 57 c CA -0.100 56.222 56.329 -0.011 0.000 1.413 57 c CB 0.089 42.590 42.510 -0.015 0.000 1.952 57 c HN 0.427 nan 8.230 nan 0.000 0.428 58 S N 3.665 119.363 115.700 -0.004 0.000 2.453 58 S HA -0.059 4.411 4.470 0.001 0.000 0.231 58 S C 1.838 176.440 174.600 0.004 0.000 1.005 58 S CA 1.152 59.352 58.200 -0.000 0.000 0.949 58 S CB -0.141 63.059 63.200 -0.000 0.000 0.774 58 S HN 1.153 nan 8.310 nan 0.000 0.510 59 A N 1.858 124.681 122.820 0.004 0.000 2.125 59 A HA 0.168 4.489 4.320 0.001 0.000 0.219 59 A C 1.964 179.557 177.584 0.015 0.000 1.156 59 A CA 1.207 53.249 52.037 0.009 0.000 0.671 59 A CB -0.816 18.189 19.000 0.008 0.000 0.794 59 A HN 0.918 nan 8.150 nan 0.000 0.459 60 I N -4.885 115.693 120.570 0.014 0.000 4.025 60 I HA 0.275 4.446 4.170 0.001 0.000 0.336 60 I C 1.243 177.374 176.117 0.022 0.000 1.390 60 I CA 0.100 61.413 61.300 0.022 0.000 1.099 60 I CB 0.155 38.165 38.000 0.017 0.000 1.049 60 I HN 0.045 nan 8.210 nan 0.000 0.394 61 E N 2.062 122.271 120.200 0.015 0.000 2.110 61 E HA -0.210 4.140 4.350 0.001 0.000 0.193 61 E C 1.870 178.483 176.600 0.022 0.000 0.988 61 E CA 1.128 57.536 56.400 0.014 0.000 0.804 61 E CB 0.044 29.749 29.700 0.007 0.000 0.745 61 E HN 0.505 nan 8.360 nan 0.000 0.458 62 K N 0.309 120.724 120.400 0.025 0.000 2.025 62 K HA -0.113 4.208 4.320 0.001 0.000 0.207 62 K C 2.164 178.793 176.600 0.048 0.000 1.049 62 K CA 1.528 57.834 56.287 0.030 0.000 0.933 62 K CB 0.015 32.532 32.500 0.028 0.000 0.714 62 K HN 0.005 nan 8.250 nan 0.000 0.438 63 T N 1.415 116.002 114.554 0.056 0.000 2.699 63 T HA -0.205 4.145 4.350 0.001 0.000 0.268 63 T C 1.786 176.539 174.700 0.089 0.000 1.036 63 T CA 1.614 63.762 62.100 0.080 0.000 1.147 63 T CB -0.193 68.724 68.868 0.082 0.000 0.862 63 T HN 0.374 nan 8.240 nan 0.000 0.446 64 Q N 0.367 120.205 119.800 0.064 0.000 2.061 64 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 64 Q C 2.682 178.715 176.000 0.054 0.000 0.984 64 Q CA 1.400 57.236 55.803 0.056 0.000 0.846 64 Q CB -0.165 28.591 28.738 0.030 0.000 0.902 64 Q HN 0.457 nan 8.270 nan 0.000 0.421 65 R N -0.007 120.517 120.500 0.040 0.000 2.073 65 R HA -0.102 4.238 4.340 0.001 0.000 0.234 65 R C 2.325 178.647 176.300 0.037 0.000 1.134 65 R CA 1.562 57.678 56.100 0.026 0.000 0.952 65 R CB -0.242 30.067 30.300 0.015 0.000 0.850 65 R HN 0.301 nan 8.270 nan 0.000 0.433 66 M N 0.455 120.094 119.600 0.067 0.000 2.080 66 M HA -0.204 4.277 4.480 0.001 0.000 0.260 66 M C 2.286 178.703 176.300 0.196 0.000 1.068 66 M CA 1.687 57.049 55.300 0.105 0.000 1.109 66 M CB -0.324 32.361 32.600 0.141 0.000 1.342 66 M HN 0.167 nan 8.290 nan 0.000 0.405 67 L N -0.111 121.240 121.223 0.213 0.000 2.079 67 L HA -0.237 4.103 4.340 0.001 0.000 0.210 67 L C 2.782 179.761 176.870 0.182 0.000 1.081 67 L CA 1.673 56.674 54.840 0.269 0.000 0.752 67 L CB -0.823 41.360 42.059 0.206 0.000 0.896 67 L HN 0.453 nan 8.230 nan 0.000 0.433 68 S N -0.262 115.485 115.700 0.079 0.000 2.400 68 S HA -0.149 4.321 4.470 0.001 0.000 0.232 68 S C 2.076 176.651 174.600 -0.042 0.000 1.025 68 S CA 1.024 59.231 58.200 0.011 0.000 0.993 68 S CB -1.085 62.111 63.200 -0.006 0.000 0.808 68 S HN 0.460 nan 8.310 nan 0.000 0.478 69 G N 0.303 109.047 108.800 -0.093 0.000 2.462 69 G HA2 -0.087 3.874 3.960 0.001 0.000 0.220 69 G HA3 -0.087 3.874 3.960 0.001 0.000 0.220 69 G C 0.989 175.663 174.900 -0.377 0.000 1.121 69 G CA 0.668 45.612 45.100 -0.259 0.000 0.758 69 G HN 0.614 nan 8.290 nan 0.000 0.559 70 F N -0.591 119.245 119.950 -0.190 0.000 2.754 70 F HA 0.316 4.843 4.527 0.000 0.000 0.297 70 F C 1.288 176.981 175.800 -0.179 0.000 1.122 70 F CA -0.563 57.242 58.000 -0.325 0.000 1.400 70 F CB 0.346 38.909 39.000 -0.728 0.000 1.117 70 F HN 0.039 nan 8.300 nan 0.000 0.587 71 c N 3.479 122.092 118.600 0.021 0.000 2.281 71 c HA 0.376 4.946 4.570 0.001 0.000 0.325 71 c C -0.804 173.213 174.090 -0.122 0.000 1.282 71 c CA -2.008 54.282 56.329 -0.064 0.000 1.640 71 c CB 0.458 42.870 42.510 -0.163 0.000 2.288 71 c HN 0.133 nan 8.230 nan 0.000 0.507 72 P HA -0.046 nan 4.420 nan 0.000 0.230 72 P C 0.048 177.368 177.300 0.034 0.000 1.158 72 P CA 1.257 64.355 63.100 -0.004 0.000 0.769 72 P CB -0.144 31.595 31.700 0.064 0.000 0.807 73 H N -1.492 117.600 119.070 0.037 0.000 2.670 73 H HA 0.479 5.036 4.556 0.001 0.000 0.361 73 H C -0.465 174.875 175.328 0.019 0.000 1.169 73 H CA -1.228 54.835 56.048 0.025 0.000 1.198 73 H CB 1.678 31.456 29.762 0.027 0.000 1.700 73 H HN -0.248 nan 8.280 nan 0.000 0.542 74 K N 1.571 122.066 120.400 0.159 0.000 2.412 74 K HA 0.248 4.569 4.320 0.001 0.000 0.281 74 K C -1.032 175.658 176.600 0.150 0.000 1.027 74 K CA -0.345 55.996 56.287 0.090 0.000 0.989 74 K CB 0.567 33.103 32.500 0.060 0.000 0.935 74 K HN 0.371 nan 8.250 nan 0.000 0.475 75 V N 3.446 123.399 119.914 0.064 0.000 2.448 75 V HA 0.286 4.407 4.120 0.001 0.000 0.295 75 V C -0.706 175.386 176.094 -0.004 0.000 1.025 75 V CA -0.640 61.692 62.300 0.053 0.000 0.859 75 V CB 1.772 33.610 31.823 0.026 0.000 0.988 75 V HN 0.813 nan 8.190 nan 0.000 0.431 76 S N 2.818 118.494 115.700 -0.039 0.000 2.513 76 S HA 0.772 5.242 4.470 0.001 0.000 0.299 76 S C 0.169 174.692 174.600 -0.128 0.000 1.087 76 S CA -0.461 57.702 58.200 -0.063 0.000 1.012 76 S CB 1.873 65.046 63.200 -0.045 0.000 1.044 76 S HN 1.088 nan 8.310 nan 0.000 0.485 77 A N 1.155 123.910 122.820 -0.107 0.000 2.561 77 A HA 0.493 4.813 4.320 0.001 0.000 0.234 77 A C 1.547 179.036 177.584 -0.158 0.000 1.055 77 A CA 0.646 52.603 52.037 -0.133 0.000 0.756 77 A CB -1.007 17.954 19.000 -0.065 0.000 0.986 77 A HN 1.974 nan 8.150 nan 0.000 0.505 78 G N 0.866 109.535 108.800 -0.219 0.000 2.267 78 G HA2 -0.247 3.713 3.960 0.001 0.000 0.257 78 G HA3 -0.247 3.713 3.960 0.001 0.000 0.257 78 G C 0.209 174.950 174.900 -0.265 0.000 0.998 78 G CA 0.772 45.792 45.100 -0.132 0.000 0.620 78 G HN 1.002 nan 8.290 nan 0.000 0.529 79 Q N -0.463 119.066 119.800 -0.452 0.000 2.282 79 Q HA 0.735 5.075 4.340 0.001 0.000 0.260 79 Q C -0.885 174.741 176.000 -0.622 0.000 0.964 79 Q CA -0.514 55.081 55.803 -0.346 0.000 0.880 79 Q CB 1.336 29.976 28.738 -0.163 0.000 1.286 79 Q HN 0.293 nan 8.270 nan 0.000 0.445 80 F N -0.330 119.619 119.950 -0.001 0.000 2.588 80 F HA 0.509 5.036 4.527 0.001 0.000 0.314 80 F C 0.759 176.530 175.800 -0.049 0.000 1.069 80 F CA -0.460 57.526 58.000 -0.024 0.000 0.931 80 F CB 2.268 41.232 39.000 -0.060 0.000 1.260 80 F HN 0.612 nan 8.300 nan 0.000 0.465 81 S N -0.220 115.549 115.700 0.115 0.000 4.428 81 S HA -0.041 4.429 4.470 0.001 0.000 0.199 81 S C 1.514 176.050 174.600 -0.106 0.000 1.156 81 S CA 0.777 58.978 58.200 0.002 0.000 1.134 81 S CB -0.479 62.657 63.200 -0.106 0.000 1.531 81 S HN 0.547 nan 8.310 nan 0.000 0.551 82 S N 0.658 116.310 115.700 -0.080 0.000 2.428 82 S HA 0.173 4.643 4.470 0.001 0.000 0.230 82 S C 0.557 174.852 174.600 -0.509 0.000 1.014 82 S CA 0.510 58.595 58.200 -0.191 0.000 0.957 82 S CB -0.405 62.850 63.200 0.092 0.000 0.784 82 S HN 0.432 nan 8.310 nan 0.000 0.499 83 L N 2.491 123.566 121.223 -0.248 0.000 2.302 83 L HA 0.419 4.759 4.340 0.001 0.000 0.285 83 L C 0.274 176.967 176.870 -0.295 0.000 1.090 83 L CA 0.158 54.878 54.840 -0.201 0.000 0.866 83 L CB 0.038 42.128 42.059 0.052 0.000 1.244 83 L HN 0.203 nan 8.230 nan 0.000 0.435 84 H N 2.163 121.200 119.070 -0.054 0.000 2.497 84 H HA 0.215 4.772 4.556 0.001 0.000 0.282 84 H C 0.083 175.306 175.328 -0.174 0.000 1.003 84 H CA 0.291 56.282 56.048 -0.095 0.000 1.307 84 H CB 0.355 30.084 29.762 -0.055 0.000 1.437 84 H HN 0.351 nan 8.280 nan 0.000 0.544 85 V N 1.471 121.328 119.914 -0.094 0.000 2.459 85 V HA 0.361 4.481 4.120 0.001 0.000 0.295 85 V C -0.217 175.660 176.094 -0.362 0.000 1.029 85 V CA -0.725 61.469 62.300 -0.177 0.000 0.874 85 V CB 1.753 33.529 31.823 -0.078 0.000 0.985 85 V HN 0.297 nan 8.190 nan 0.000 0.438 86 R N 3.100 123.259 120.500 -0.567 0.000 2.547 86 R HA 0.405 4.746 4.340 0.001 0.000 0.280 86 R C -0.852 175.025 176.300 -0.705 0.000 1.630 86 R CA -0.376 55.064 56.100 -1.100 0.000 1.470 86 R CB 0.979 30.031 30.300 -2.080 0.000 1.178 86 R HN 0.697 nan 8.270 nan 0.000 0.591 87 D N -0.174 120.149 120.400 -0.129 0.000 3.136 87 D HA 0.027 4.668 4.640 0.001 0.000 0.254 87 D C 0.193 176.691 176.300 0.330 0.000 1.563 87 D CA 0.608 54.667 54.000 0.098 0.000 1.225 87 D CB -0.025 40.794 40.800 0.031 0.000 1.079 87 D HN 0.087 nan 8.370 nan 0.000 0.314 88 T N 1.773 116.473 114.554 0.243 0.000 2.888 88 T HA 0.237 4.588 4.350 0.001 0.000 0.301 88 T C 0.279 175.140 174.700 0.269 0.000 1.001 88 T CA 0.282 62.507 62.100 0.208 0.000 1.147 88 T CB 1.075 70.020 68.868 0.129 0.000 0.931 88 T HN -0.108 nan 8.240 nan 0.000 0.541 89 K N 2.772 123.230 120.400 0.096 0.000 2.221 89 K HA 0.686 5.006 4.320 0.001 0.000 0.258 89 K C -0.373 176.213 176.600 -0.023 0.000 0.944 89 K CA -0.779 55.464 56.287 -0.073 0.000 0.823 89 K CB 0.831 33.141 32.500 -0.316 0.000 1.113 89 K HN 0.648 nan 8.250 nan 0.000 0.431 90 I N -1.353 119.214 120.570 -0.006 0.000 2.934 90 I HA 0.431 4.602 4.170 0.001 0.000 0.306 90 I C -0.534 175.588 176.117 0.009 0.000 1.110 90 I CA -1.108 60.210 61.300 0.030 0.000 1.019 90 I CB 2.010 40.071 38.000 0.101 0.000 1.227 90 I HN 0.473 nan 8.210 nan 0.000 0.434 91 E N 2.112 122.321 120.200 0.015 0.000 2.502 91 E HA 0.005 4.355 4.350 0.001 0.000 0.261 91 E C 0.943 177.571 176.600 0.048 0.000 0.974 91 E CA -0.103 56.303 56.400 0.009 0.000 0.936 91 E CB 1.514 31.222 29.700 0.013 0.000 0.926 91 E HN 0.519 nan 8.360 nan 0.000 0.459 92 V N 3.686 123.607 119.914 0.011 0.000 2.278 92 V HA -0.390 3.731 4.120 0.001 0.000 0.251 92 V C 2.198 178.358 176.094 0.110 0.000 1.062 92 V CA 2.570 64.891 62.300 0.035 0.000 1.038 92 V CB -0.773 31.039 31.823 -0.018 0.000 0.646 92 V HN 0.899 nan 8.190 nan 0.000 0.447 93 A N -1.247 121.613 122.820 0.067 0.000 1.892 93 A HA -0.362 3.958 4.320 0.001 0.000 0.218 93 A C 2.257 179.888 177.584 0.079 0.000 1.188 93 A CA 2.479 54.554 52.037 0.063 0.000 0.631 93 A CB -0.614 18.407 19.000 0.035 0.000 0.822 93 A HN 0.637 nan 8.150 nan 0.000 0.447 94 Q N -1.864 117.985 119.800 0.081 0.000 2.050 94 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 94 Q C 1.924 177.981 176.000 0.094 0.000 0.980 94 Q CA 1.740 57.585 55.803 0.070 0.000 0.840 94 Q CB -0.276 28.498 28.738 0.059 0.000 0.898 94 Q HN 0.653 nan 8.270 nan 0.000 0.424 95 F N 0.427 120.378 119.950 0.002 0.000 2.063 95 F HA -0.299 4.229 4.527 0.001 0.000 0.298 95 F C 2.007 177.813 175.800 0.011 0.000 1.109 95 F CA 1.784 59.789 58.000 0.008 0.000 1.212 95 F CB -0.436 38.571 39.000 0.013 0.000 0.973 95 F HN -0.084 nan 8.300 nan 0.000 0.480 96 V N 0.337 120.422 119.914 0.285 0.000 2.427 96 V HA -0.272 3.848 4.120 0.001 0.000 0.248 96 V C 2.352 178.474 176.094 0.047 0.000 1.051 96 V CA 2.030 64.440 62.300 0.183 0.000 1.048 96 V CB -0.632 31.297 31.823 0.178 0.000 0.666 96 V HN 0.298 nan 8.190 nan 0.000 0.456 97 K N -0.235 120.184 120.400 0.031 0.000 2.057 97 K HA -0.175 4.145 4.320 0.001 0.000 0.207 97 K C 1.914 178.494 176.600 -0.034 0.000 1.049 97 K CA 1.657 57.945 56.287 0.001 0.000 0.931 97 K CB -0.260 32.244 32.500 0.007 0.000 0.714 97 K HN 0.453 nan 8.250 nan 0.000 0.440 98 D N 0.972 121.326 120.400 -0.076 0.000 2.144 98 D HA -0.143 4.498 4.640 0.001 0.000 0.200 98 D C 1.854 178.070 176.300 -0.140 0.000 0.978 98 D CA 0.692 54.621 54.000 -0.118 0.000 0.833 98 D CB -0.135 40.558 40.800 -0.177 0.000 0.961 98 D HN 0.032 nan 8.370 nan 0.000 0.470 99 L N 0.814 121.917 121.223 -0.201 0.000 2.046 99 L HA -0.109 4.232 4.340 0.001 0.000 0.208 99 L C 2.084 178.941 176.870 -0.022 0.000 1.077 99 L CA 1.243 55.994 54.840 -0.148 0.000 0.747 99 L CB -0.782 41.190 42.059 -0.145 0.000 0.896 99 L HN -0.022 nan 8.230 nan 0.000 0.432 100 L N -0.561 120.650 121.223 -0.020 0.000 1.989 100 L HA -0.223 4.117 4.340 0.001 0.000 0.211 100 L C 2.361 179.221 176.870 -0.017 0.000 1.071 100 L CA 1.995 56.828 54.840 -0.011 0.000 0.749 100 L CB -0.805 41.248 42.059 -0.010 0.000 0.890 100 L HN 0.326 nan 8.230 nan 0.000 0.431 101 L N -1.336 119.879 121.223 -0.012 0.000 2.083 101 L HA -0.248 4.092 4.340 0.001 0.000 0.209 101 L C 2.619 179.491 176.870 0.002 0.000 1.083 101 L CA 1.502 56.337 54.840 -0.009 0.000 0.752 101 L CB -0.885 41.169 42.059 -0.008 0.000 0.899 101 L HN 0.465 nan 8.230 nan 0.000 0.433 102 H N 0.007 119.027 119.070 -0.084 0.000 2.353 102 H HA -0.164 4.393 4.556 0.001 0.000 0.300 102 H C 2.006 177.284 175.328 -0.084 0.000 1.090 102 H CA 1.587 57.577 56.048 -0.097 0.000 1.327 102 H CB 0.121 29.795 29.762 -0.146 0.000 1.383 102 H HN 0.022 nan 8.280 nan 0.000 0.508 103 L N 0.803 121.932 121.223 -0.157 0.000 2.109 103 L HA -0.046 4.295 4.340 0.001 0.000 0.207 103 L C 2.219 179.043 176.870 -0.077 0.000 1.086 103 L CA 1.542 56.284 54.840 -0.164 0.000 0.760 103 L CB -0.629 41.400 42.059 -0.049 0.000 0.910 103 L HN 0.245 nan 8.230 nan 0.000 0.437 104 K N -0.581 119.785 120.400 -0.057 0.000 2.097 104 K HA -0.224 4.097 4.320 0.001 0.000 0.206 104 K C 2.111 178.727 176.600 0.026 0.000 1.049 104 K CA 1.283 57.560 56.287 -0.018 0.000 0.933 104 K CB -0.067 32.407 32.500 -0.044 0.000 0.717 104 K HN 0.178 nan 8.250 nan 0.000 0.442 105 K N 1.337 121.708 120.400 -0.047 0.000 2.026 105 K HA -0.104 4.217 4.320 0.001 0.000 0.208 105 K C 2.030 178.595 176.600 -0.058 0.000 1.048 105 K CA 0.967 57.224 56.287 -0.049 0.000 0.929 105 K CB -0.034 32.420 32.500 -0.077 0.000 0.713 105 K HN 0.028 nan 8.250 nan 0.000 0.439 106 L N 0.113 121.247 121.223 -0.149 0.000 2.013 106 L HA -0.217 4.123 4.340 0.001 0.000 0.212 106 L C 2.468 179.345 176.870 0.011 0.000 1.073 106 L CA 1.527 56.301 54.840 -0.111 0.000 0.753 106 L CB -0.640 41.309 42.059 -0.182 0.000 0.890 106 L HN 0.228 nan 8.230 nan 0.000 0.432 107 F N 0.937 120.845 119.950 -0.071 0.000 2.102 107 F HA -0.197 4.330 4.527 0.000 0.000 0.298 107 F C 2.767 178.553 175.800 -0.022 0.000 1.105 107 F CA 1.496 59.480 58.000 -0.027 0.000 1.239 107 F CB -0.195 38.794 39.000 -0.019 0.000 0.991 107 F HN -0.130 nan 8.300 nan 0.000 0.474 108 R N 0.131 120.763 120.500 0.220 0.000 2.120 108 R HA -0.153 4.187 4.340 0.001 0.000 0.234 108 R C 2.066 178.363 176.300 -0.004 0.000 1.123 108 R CA 1.739 57.907 56.100 0.113 0.000 0.975 108 R CB -0.464 29.896 30.300 0.100 0.000 0.866 108 R HN 0.442 nan 8.270 nan 0.000 0.446 109 E N -0.692 119.494 120.200 -0.022 0.000 2.216 109 E HA -0.015 4.336 4.350 0.001 0.000 0.192 109 E C 0.750 177.311 176.600 -0.066 0.000 0.988 109 E CA 0.534 56.910 56.400 -0.039 0.000 0.834 109 E CB 0.264 29.943 29.700 -0.035 0.000 0.772 109 E HN 0.514 nan 8.360 nan 0.000 0.479 110 G N 1.609 110.341 108.800 -0.112 0.000 2.171 110 G HA2 -0.287 3.674 3.960 0.001 0.000 0.238 110 G HA3 -0.287 3.674 3.960 0.001 0.000 0.238 110 G C -0.031 174.825 174.900 -0.074 0.000 1.039 110 G CA 0.397 45.416 45.100 -0.135 0.000 0.759 110 G HN 0.097 nan 8.290 nan 0.000 0.501 111 R N 0.000 120.470 120.500 -0.049 0.000 2.786 111 R HA 0.000 4.340 4.340 0.001 0.000 0.208 111 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 111 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535