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 2il4_1_A DATA FIRST_RESID 6 DATA SEQUENCE PKIVWNEGKR RFETEDHEAF IEYKMRNNGK VMDLVHTYVP SFKRGLGLAS DATA SEQUENCE HLCVAAFEHA SSHSISIIPS CSYVSDTFLP RNPSWKPLIH 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.262 177.300 -0.063 0.000 1.155 6 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 6 P CB 0.000 31.563 31.700 -0.229 0.000 0.726 7 K N 2.600 122.987 120.400 -0.023 0.000 2.351 7 K HA 0.340 4.731 4.320 0.119 0.000 0.287 7 K C 0.127 176.744 176.600 0.028 0.000 1.068 7 K CA 0.129 56.420 56.287 0.007 0.000 0.998 7 K CB 0.241 32.747 32.500 0.010 0.000 0.968 7 K HN 0.418 nan 8.250 nan 0.000 0.464 8 I N 4.585 125.190 120.570 0.059 0.000 2.412 8 I HA 0.264 4.505 4.170 0.119 0.000 0.296 8 I C -0.090 176.123 176.117 0.161 0.000 0.987 8 I CA -1.094 60.272 61.300 0.110 0.000 1.180 8 I CB 1.531 39.604 38.000 0.122 0.000 1.340 8 I HN 0.264 nan 8.210 nan 0.000 0.455 9 V N 1.919 121.944 119.914 0.184 0.000 3.046 9 V HA 0.543 4.734 4.120 0.119 0.000 0.316 9 V C -1.394 174.866 176.094 0.277 0.000 1.104 9 V CA -0.786 61.636 62.300 0.204 0.000 1.006 9 V CB 2.178 34.065 31.823 0.107 0.000 1.058 9 V HN 0.800 nan 8.190 nan 0.000 0.440 10 W N 3.786 125.082 121.300 -0.006 0.000 2.291 10 W HA 0.549 5.281 4.660 0.120 0.000 0.312 10 W C -0.213 176.168 176.519 -0.229 0.000 1.061 10 W CA -1.176 55.999 57.345 -0.284 0.000 1.296 10 W CB 0.759 30.047 29.460 -0.286 0.000 1.223 10 W HN 0.804 nan 8.180 nan 0.000 0.421 11 N N 4.763 123.321 118.700 -0.237 0.000 2.678 11 N HA 0.062 4.873 4.740 0.119 0.000 0.231 11 N C 0.801 176.027 175.510 -0.474 0.000 1.038 11 N CA 0.143 53.008 53.050 -0.309 0.000 0.932 11 N CB 0.491 38.898 38.487 -0.133 0.000 1.176 11 N HN 0.622 nan 8.380 nan 0.000 0.511 12 E N 1.522 121.268 120.200 -0.756 0.000 2.110 12 E HA -0.114 4.307 4.350 0.119 0.000 0.193 12 E C 1.549 177.947 176.600 -0.338 0.000 0.988 12 E CA 1.161 57.183 56.400 -0.629 0.000 0.804 12 E CB 0.107 29.340 29.700 -0.779 0.000 0.745 12 E HN 0.712 nan 8.360 nan 0.000 0.458 13 G N 1.270 109.887 108.800 -0.304 0.000 2.422 13 G HA2 -0.220 3.811 3.960 0.119 0.000 0.218 13 G HA3 -0.220 3.811 3.960 0.119 0.000 0.218 13 G C 1.422 176.192 174.900 -0.217 0.000 1.140 13 G CA 0.386 45.354 45.100 -0.220 0.000 0.775 13 G HN 0.069 nan 8.290 nan 0.000 0.545 14 K N -0.006 120.246 120.400 -0.247 0.000 2.374 14 K HA 0.159 4.550 4.320 0.119 0.000 0.196 14 K C 0.295 176.690 176.600 -0.341 0.000 1.023 14 K CA -0.408 55.720 56.287 -0.264 0.000 1.103 14 K CB 0.518 32.862 32.500 -0.260 0.000 0.848 14 K HN 0.173 nan 8.250 nan 0.000 0.528 15 R N 1.604 121.858 120.500 -0.410 0.000 3.264 15 R HA -0.213 4.198 4.340 0.119 0.000 0.251 15 R C -0.749 175.048 176.300 -0.839 0.000 0.971 15 R CA 0.753 56.360 56.100 -0.821 0.000 0.658 15 R CB -1.679 28.101 30.300 -0.866 0.000 1.095 15 R HN 0.405 nan 8.270 nan 0.000 0.443 16 R N -0.576 119.710 120.500 -0.357 0.000 2.774 16 R HA 0.540 4.951 4.340 0.119 0.000 0.272 16 R C -1.024 175.267 176.300 -0.016 0.000 1.000 16 R CA -1.040 55.022 56.100 -0.064 0.000 0.906 16 R CB 1.052 31.342 30.300 -0.017 0.000 1.227 16 R HN -0.090 nan 8.270 nan 0.000 0.468 17 F N 1.135 121.250 119.950 0.275 0.000 2.420 17 F HA 0.363 4.961 4.527 0.118 0.000 0.342 17 F C 0.362 176.272 175.800 0.183 0.000 1.113 17 F CA -0.288 57.843 58.000 0.218 0.000 1.059 17 F CB 1.666 40.737 39.000 0.117 0.000 1.128 17 F HN 0.591 nan 8.300 nan 0.000 0.475 18 E N -0.228 120.146 120.200 0.290 0.000 2.433 18 E HA 0.483 4.904 4.350 0.119 0.000 0.278 18 E C -1.142 175.546 176.600 0.147 0.000 0.976 18 E CA -1.274 55.266 56.400 0.233 0.000 0.793 18 E CB 1.522 31.359 29.700 0.228 0.000 1.311 18 E HN 0.466 nan 8.360 nan 0.000 0.460 19 T N -1.088 113.532 114.554 0.108 0.000 2.855 19 T HA 0.033 4.455 4.350 0.119 0.000 0.314 19 T C 0.928 175.612 174.700 -0.026 0.000 1.077 19 T CA -0.188 61.938 62.100 0.045 0.000 1.095 19 T CB 0.750 69.641 68.868 0.038 0.000 0.987 19 T HN 0.588 nan 8.240 nan 0.000 0.546 20 E N 0.939 121.101 120.200 -0.063 0.000 2.209 20 E HA -0.165 4.256 4.350 0.119 0.000 0.196 20 E C 1.380 177.770 176.600 -0.351 0.000 0.993 20 E CA 1.390 57.687 56.400 -0.171 0.000 0.819 20 E CB -0.112 29.531 29.700 -0.096 0.000 0.745 20 E HN 0.869 nan 8.360 nan 0.000 0.477 21 D N -0.846 119.445 120.400 -0.182 0.000 2.349 21 D HA -0.139 4.572 4.640 0.119 0.000 0.224 21 D C 0.174 176.459 176.300 -0.024 0.000 1.029 21 D CA 0.318 54.251 54.000 -0.111 0.000 0.879 21 D CB -0.386 40.433 40.800 0.032 0.000 0.906 21 D HN 0.240 nan 8.370 nan 0.000 0.528 22 H N -1.166 117.955 119.070 0.085 0.000 3.366 22 H HA -0.172 4.453 4.556 0.116 0.000 0.233 22 H C 0.606 176.041 175.328 0.178 0.000 1.102 22 H CA 1.314 57.418 56.048 0.094 0.000 1.184 22 H CB -1.676 28.106 29.762 0.032 0.000 1.216 22 H HN 0.437 nan 8.280 nan 0.000 0.317 23 E N 0.592 120.950 120.200 0.264 0.000 2.230 23 E HA 0.293 4.714 4.350 0.119 0.000 0.192 23 E C 1.138 177.926 176.600 0.312 0.000 0.987 23 E CA 0.760 57.337 56.400 0.296 0.000 0.841 23 E CB 0.433 30.281 29.700 0.247 0.000 0.783 23 E HN 0.456 nan 8.360 nan 0.000 0.481 24 A N 1.068 124.012 122.820 0.208 0.000 2.355 24 A HA 0.616 5.007 4.320 0.119 0.000 0.317 24 A C -0.799 176.887 177.584 0.170 0.000 1.094 24 A CA -0.636 51.426 52.037 0.042 0.000 0.764 24 A CB 0.548 19.489 19.000 -0.099 0.000 1.230 24 A HN 0.179 nan 8.150 nan 0.000 0.448 25 F N -0.072 119.891 119.950 0.022 0.000 2.693 25 F HA 0.746 5.347 4.527 0.123 0.000 0.309 25 F C -1.424 174.378 175.800 0.003 0.000 1.129 25 F CA -1.208 56.819 58.000 0.044 0.000 0.948 25 F CB 1.208 40.249 39.000 0.069 0.000 1.315 25 F HN 0.530 nan 8.300 nan 0.000 0.447 26 I N 1.812 122.558 120.570 0.294 0.000 2.447 26 I HA 0.435 4.676 4.170 0.119 0.000 0.287 26 I C -1.193 175.163 176.117 0.397 0.000 1.023 26 I CA -0.320 61.122 61.300 0.238 0.000 1.083 26 I CB 1.638 39.713 38.000 0.126 0.000 1.245 26 I HN 0.910 nan 8.210 nan 0.000 0.434 27 E N 6.607 127.027 120.200 0.366 0.000 2.204 27 E HA 0.416 4.837 4.350 0.119 0.000 0.276 27 E C -1.783 174.935 176.600 0.197 0.000 0.974 27 E CA -0.564 55.963 56.400 0.212 0.000 0.815 27 E CB 1.439 31.275 29.700 0.226 0.000 1.119 27 E HN 0.529 nan 8.360 nan 0.000 0.393 28 Y N 0.875 121.254 120.300 0.132 0.000 2.634 28 Y HA 0.607 5.212 4.550 0.092 0.000 0.340 28 Y C -1.139 174.799 175.900 0.065 0.000 1.058 28 Y CA -1.409 56.750 58.100 0.099 0.000 1.081 28 Y CB 1.033 39.558 38.460 0.108 0.000 1.295 28 Y HN 0.317 nan 8.280 nan 0.000 0.487 29 K N 2.096 122.664 120.400 0.280 0.000 2.397 29 K HA 0.516 4.908 4.320 0.119 0.000 0.253 29 K C -1.317 175.432 176.600 0.249 0.000 0.932 29 K CA -0.879 55.525 56.287 0.196 0.000 0.795 29 K CB 1.239 33.791 32.500 0.086 0.000 1.159 29 K HN 0.735 nan 8.250 nan 0.000 0.424 30 M N 3.702 123.446 119.600 0.239 0.000 2.216 30 M HA 0.379 4.931 4.480 0.119 0.000 0.356 30 M C -0.083 176.266 176.300 0.083 0.000 1.205 30 M CA 0.064 55.458 55.300 0.155 0.000 1.122 30 M CB 0.963 33.663 32.600 0.167 0.000 1.571 30 M HN 0.613 nan 8.290 nan 0.000 0.464 31 R N 1.294 121.822 120.500 0.046 0.000 2.888 31 R HA 0.389 4.800 4.340 0.119 0.000 0.264 31 R C -0.217 176.092 176.300 0.015 0.000 1.045 31 R CA -1.103 55.009 56.100 0.020 0.000 0.962 31 R CB 0.852 31.146 30.300 -0.011 0.000 1.210 31 R HN 0.727 nan 8.270 nan 0.000 0.479 32 N N 1.443 120.149 118.700 0.010 0.000 2.671 32 N HA -0.220 4.591 4.740 0.119 0.000 0.261 32 N C -1.365 174.164 175.510 0.031 0.000 1.053 32 N CA 1.004 54.065 53.050 0.019 0.000 0.732 32 N CB -1.502 36.996 38.487 0.019 0.000 0.887 32 N HN 0.896 nan 8.380 nan 0.000 0.546 33 N N -0.350 118.369 118.700 0.032 0.000 2.699 33 N HA -0.181 4.630 4.740 0.119 0.000 0.256 33 N C 0.936 176.474 175.510 0.046 0.000 0.993 33 N CA 1.397 54.470 53.050 0.038 0.000 0.759 33 N CB -1.278 37.230 38.487 0.035 0.000 0.906 33 N HN 0.984 nan 8.380 nan 0.000 0.541 34 G N -0.998 107.833 108.800 0.052 0.000 2.148 34 G HA2 -0.403 3.628 3.960 0.119 0.000 0.254 34 G HA3 -0.403 3.628 3.960 0.119 0.000 0.254 34 G C 0.755 175.683 174.900 0.047 0.000 0.981 34 G CA 0.878 46.014 45.100 0.059 0.000 0.670 34 G HN 0.561 nan 8.290 nan 0.000 0.528 35 K N -0.998 119.427 120.400 0.042 0.000 2.379 35 K HA 0.425 4.816 4.320 0.119 0.000 0.194 35 K C 0.449 177.073 176.600 0.039 0.000 1.031 35 K CA 0.670 56.983 56.287 0.044 0.000 1.037 35 K CB 0.992 33.525 32.500 0.055 0.000 0.824 35 K HN 0.291 nan 8.250 nan 0.000 0.516 36 V N 1.696 121.624 119.914 0.023 0.000 2.686 36 V HA 0.298 4.489 4.120 0.119 0.000 0.306 36 V C -1.093 174.990 176.094 -0.017 0.000 1.065 36 V CA -0.796 61.508 62.300 0.008 0.000 0.894 36 V CB 1.880 33.692 31.823 -0.017 0.000 1.004 36 V HN 0.144 nan 8.190 nan 0.000 0.424 37 M N 3.989 123.555 119.600 -0.056 0.000 2.066 37 M HA 0.497 5.048 4.480 0.119 0.000 0.340 37 M C -0.983 175.296 176.300 -0.035 0.000 1.053 37 M CA -0.430 54.824 55.300 -0.076 0.000 0.983 37 M CB 0.963 33.434 32.600 -0.215 0.000 1.520 37 M HN 0.699 nan 8.290 nan 0.000 0.428 38 D N 6.047 126.474 120.400 0.045 0.000 2.339 38 D HA 0.258 4.969 4.640 0.119 0.000 0.241 38 D C -0.843 175.531 176.300 0.123 0.000 1.183 38 D CA -0.092 53.945 54.000 0.061 0.000 0.859 38 D CB 0.568 41.406 40.800 0.063 0.000 1.067 38 D HN 0.671 nan 8.370 nan 0.000 0.484 39 L N 4.688 125.964 121.223 0.089 0.000 2.342 39 L HA 0.118 4.529 4.340 0.119 0.000 0.285 39 L C 1.665 178.623 176.870 0.145 0.000 1.095 39 L CA -0.554 54.365 54.840 0.132 0.000 0.843 39 L CB 0.971 43.076 42.059 0.077 0.000 1.201 39 L HN 0.342 nan 8.230 nan 0.000 0.445 40 V N -0.664 119.356 119.914 0.175 0.000 3.263 40 V HA 0.218 4.409 4.120 0.119 0.000 0.248 40 V C 0.147 176.386 176.094 0.242 0.000 1.145 40 V CA 0.352 62.753 62.300 0.168 0.000 1.107 40 V CB -0.152 31.750 31.823 0.131 0.000 0.797 40 V HN 0.830 nan 8.190 nan 0.000 0.467 41 H N 0.013 119.161 119.070 0.130 0.000 3.099 41 H HA 0.645 5.279 4.556 0.129 0.000 0.342 41 H C -1.248 174.142 175.328 0.103 0.000 1.054 41 H CA -0.070 56.055 56.048 0.127 0.000 1.328 41 H CB 1.693 31.556 29.762 0.169 0.000 1.876 41 H HN 0.227 nan 8.280 nan 0.000 0.495 42 T N 4.681 119.058 114.554 -0.295 0.000 2.829 42 T HA 0.376 4.797 4.350 0.119 0.000 0.280 42 T C -1.450 172.798 174.700 -0.754 0.000 0.999 42 T CA -0.547 61.273 62.100 -0.466 0.000 0.983 42 T CB 0.978 69.672 68.868 -0.289 0.000 0.968 42 T HN 0.476 nan 8.240 nan 0.000 0.446 43 Y N 2.022 121.674 120.300 -1.080 0.000 2.396 43 Y HA 0.599 5.214 4.550 0.109 0.000 0.332 43 Y C -1.695 173.800 175.900 -0.674 0.000 1.034 43 Y CA -0.859 56.702 58.100 -0.898 0.000 1.057 43 Y CB 1.268 39.111 38.460 -1.029 0.000 1.220 43 Y HN 0.484 nan 8.280 nan 0.000 0.440 44 V N 8.461 127.688 119.914 -1.145 0.000 2.540 44 V HA 0.535 4.726 4.120 0.119 0.000 0.302 44 V C -2.247 173.124 176.094 -1.205 0.000 1.035 44 V CA -2.033 59.717 62.300 -0.916 0.000 0.873 44 V CB 2.002 33.479 31.823 -0.578 0.000 0.992 44 V HN 0.684 nan 8.190 nan 0.000 0.428 45 P HA 0.146 nan 4.420 nan 0.000 0.274 45 P C 0.894 177.724 177.300 -0.785 0.000 1.231 45 P CA -0.135 62.496 63.100 -0.782 0.000 0.790 45 P CB 1.031 32.328 31.700 -0.671 0.000 0.951 46 S N 1.913 117.341 115.700 -0.453 0.000 2.387 46 S HA -0.247 4.294 4.470 0.119 0.000 0.230 46 S C 1.685 176.164 174.600 -0.202 0.000 1.035 46 S CA 1.528 59.589 58.200 -0.231 0.000 1.014 46 S CB -1.700 61.494 63.200 -0.010 0.000 0.836 46 S HN 0.544 nan 8.310 nan 0.000 0.466 47 F N 1.009 120.939 119.950 -0.034 0.000 2.502 47 F HA 0.427 5.031 4.527 0.129 0.000 0.298 47 F C 1.807 177.588 175.800 -0.032 0.000 1.111 47 F CA 0.086 58.073 58.000 -0.022 0.000 1.445 47 F CB -0.471 38.525 39.000 -0.006 0.000 1.081 47 F HN 0.073 nan 8.300 nan 0.000 0.558 48 K N 0.066 120.248 120.400 -0.364 0.000 2.373 48 K HA 0.222 4.613 4.320 0.119 0.000 0.202 48 K C 0.352 176.830 176.600 -0.203 0.000 1.025 48 K CA -0.265 55.891 56.287 -0.220 0.000 1.115 48 K CB 0.385 32.703 32.500 -0.303 0.000 0.858 48 K HN 0.118 nan 8.250 nan 0.000 0.525 49 R N -0.265 120.107 120.500 -0.214 0.000 2.637 49 R HA 0.190 4.601 4.340 0.119 0.000 0.269 49 R C 0.879 177.123 176.300 -0.093 0.000 1.089 49 R CA 0.707 56.700 56.100 -0.178 0.000 1.177 49 R CB 0.563 30.752 30.300 -0.186 0.000 1.091 49 R HN 0.280 nan 8.270 nan 0.000 0.540 50 G N 0.763 109.518 108.800 -0.075 0.000 2.155 50 G HA2 -0.253 3.779 3.960 0.119 0.000 0.257 50 G HA3 -0.253 3.779 3.960 0.119 0.000 0.257 50 G C 0.379 175.270 174.900 -0.015 0.000 0.983 50 G CA 0.304 45.386 45.100 -0.030 0.000 0.676 50 G HN 0.489 nan 8.290 nan 0.000 0.528 51 L N -0.635 120.574 121.223 -0.023 0.000 2.808 51 L HA 0.458 4.869 4.340 0.119 0.000 0.246 51 L C 1.961 178.848 176.870 0.029 0.000 1.153 51 L CA 0.445 55.289 54.840 0.007 0.000 0.956 51 L CB 0.115 42.179 42.059 0.009 0.000 1.270 51 L HN 0.913 nan 8.230 nan 0.000 0.528 52 G N 0.621 109.423 108.800 0.004 0.000 2.175 52 G HA2 -0.313 3.719 3.960 0.119 0.000 0.244 52 G HA3 -0.313 3.719 3.960 0.119 0.000 0.244 52 G C 0.710 175.612 174.900 0.004 0.000 0.982 52 G CA 0.407 45.499 45.100 -0.013 0.000 0.641 52 G HN 0.232 nan 8.290 nan 0.000 0.527 53 L N 1.138 122.367 121.223 0.010 0.000 2.046 53 L HA 0.385 4.797 4.340 0.119 0.000 0.208 53 L C 2.973 179.782 176.870 -0.101 0.000 1.077 53 L CA 3.252 58.102 54.840 0.018 0.000 0.747 53 L CB -0.921 41.100 42.059 -0.062 0.000 0.896 53 L HN 0.714 nan 8.230 nan 0.000 0.432 54 A N -1.947 120.704 122.820 -0.281 0.000 1.972 54 A HA -0.203 4.188 4.320 0.119 0.000 0.219 54 A C 2.522 179.922 177.584 -0.305 0.000 1.169 54 A CA 1.772 53.505 52.037 -0.506 0.000 0.635 54 A CB -0.979 17.331 19.000 -1.150 0.000 0.810 54 A HN 0.507 nan 8.150 nan 0.000 0.446 55 S N -0.939 114.714 115.700 -0.077 0.000 2.356 55 S HA -0.224 4.317 4.470 0.119 0.000 0.223 55 S C 1.847 176.404 174.600 -0.073 0.000 1.032 55 S CA 1.829 60.089 58.200 0.100 0.000 1.005 55 S CB -0.499 62.773 63.200 0.120 0.000 0.867 55 S HN 0.778 nan 8.310 nan 0.000 0.449 56 H N 0.626 119.695 119.070 -0.001 0.000 2.387 56 H HA 0.064 4.691 4.556 0.118 0.000 0.299 56 H C 2.068 177.346 175.328 -0.085 0.000 1.090 56 H CA 1.624 57.662 56.048 -0.017 0.000 1.332 56 H CB -0.128 29.632 29.762 -0.003 0.000 1.386 56 H HN 0.284 nan 8.280 nan 0.000 0.516 57 L N -0.546 120.669 121.223 -0.013 0.000 2.017 57 L HA -0.246 4.165 4.340 0.119 0.000 0.208 57 L C 2.452 179.206 176.870 -0.194 0.000 1.073 57 L CA 0.964 55.764 54.840 -0.067 0.000 0.745 57 L CB -0.476 41.531 42.059 -0.087 0.000 0.894 57 L HN 0.457 nan 8.230 nan 0.000 0.432 58 C N -0.897 118.204 119.300 -0.331 0.000 2.413 58 C HA -0.152 4.379 4.460 0.119 0.000 0.276 58 C C 2.847 177.499 174.990 -0.564 0.000 1.236 58 C CA 0.623 59.283 59.018 -0.597 0.000 1.735 58 C CB -0.606 26.272 27.740 -1.438 0.000 2.031 58 C HN 0.358 nan 8.230 nan 0.000 0.474 59 V N 1.310 120.972 119.914 -0.419 0.000 2.332 59 V HA -0.243 3.948 4.120 0.119 0.000 0.248 59 V C 2.680 178.653 176.094 -0.203 0.000 1.055 59 V CA 2.237 64.423 62.300 -0.191 0.000 1.038 59 V CB -1.232 30.655 31.823 0.106 0.000 0.651 59 V HN 0.626 nan 8.190 nan 0.000 0.450 60 A N -0.107 122.582 122.820 -0.217 0.000 1.902 60 A HA -0.114 4.277 4.320 0.119 0.000 0.217 60 A C 2.416 179.565 177.584 -0.725 0.000 1.181 60 A CA 2.142 53.997 52.037 -0.303 0.000 0.623 60 A CB -0.743 18.152 19.000 -0.176 0.000 0.818 60 A HN 0.571 nan 8.150 nan 0.000 0.443 61 A N -1.309 120.973 122.820 -0.896 0.000 1.898 61 A HA 0.072 4.463 4.320 0.119 0.000 0.216 61 A C 1.944 179.077 177.584 -0.751 0.000 1.181 61 A CA 1.373 52.668 52.037 -1.236 0.000 0.620 61 A CB -0.722 17.788 19.000 -0.818 0.000 0.819 61 A HN 0.431 nan 8.150 nan 0.000 0.442 62 F N 0.645 120.155 119.950 -0.733 0.000 2.134 62 F HA -0.152 4.366 4.527 -0.015 0.000 0.299 62 F C 2.570 178.036 175.800 -0.557 0.000 1.097 62 F CA 1.702 59.205 58.000 -0.828 0.000 1.264 62 F CB -0.150 37.852 39.000 -1.662 0.000 1.001 62 F HN 0.209 nan 8.300 nan 0.000 0.479 63 E N -0.793 119.273 120.200 -0.224 0.000 2.051 63 E HA -0.259 4.162 4.350 0.119 0.000 0.192 63 E C 2.048 178.646 176.600 -0.004 0.000 0.991 63 E CA 1.555 57.994 56.400 0.066 0.000 0.799 63 E CB -0.854 28.910 29.700 0.107 0.000 0.748 63 E HN 0.528 nan 8.360 nan 0.000 0.449 64 H N 1.033 119.964 119.070 -0.233 0.000 2.289 64 H HA -0.129 4.496 4.556 0.116 0.000 0.296 64 H C 1.955 177.186 175.328 -0.161 0.000 1.091 64 H CA 2.560 58.466 56.048 -0.238 0.000 1.274 64 H CB -0.182 29.281 29.762 -0.497 0.000 1.364 64 H HN 0.152 nan 8.280 nan 0.000 0.490 65 A N -0.477 122.211 122.820 -0.219 0.000 1.865 65 A HA -0.235 4.156 4.320 0.119 0.000 0.217 65 A C 2.679 180.214 177.584 -0.083 0.000 1.191 65 A CA 2.190 54.110 52.037 -0.194 0.000 0.623 65 A CB -1.473 17.357 19.000 -0.283 0.000 0.826 65 A HN 0.547 nan 8.150 nan 0.000 0.444 66 S N 0.098 115.802 115.700 0.008 0.000 2.359 66 S HA -0.205 4.337 4.470 0.119 0.000 0.223 66 S C 2.320 176.946 174.600 0.044 0.000 1.039 66 S CA 2.487 60.758 58.200 0.119 0.000 1.042 66 S CB -0.600 62.806 63.200 0.342 0.000 0.915 66 S HN 0.921 nan 8.310 nan 0.000 0.439 67 S N -0.469 115.238 115.700 0.010 0.000 2.442 67 S HA -0.086 4.455 4.470 0.119 0.000 0.236 67 S C 1.321 175.807 174.600 -0.190 0.000 1.007 67 S CA 1.264 59.422 58.200 -0.071 0.000 0.965 67 S CB -0.701 62.449 63.200 -0.083 0.000 0.773 67 S HN 0.749 nan 8.310 nan 0.000 0.504 68 H N 1.010 119.943 119.070 -0.230 0.000 2.529 68 H HA 0.449 5.077 4.556 0.121 0.000 0.277 68 H C 0.459 175.717 175.328 -0.116 0.000 1.004 68 H CA 0.067 55.989 56.048 -0.210 0.000 1.167 68 H CB 0.148 29.687 29.762 -0.372 0.000 1.445 68 H HN 0.289 nan 8.280 nan 0.000 0.554 69 S N 0.190 115.890 115.700 0.001 0.000 3.698 69 S HA -0.178 4.364 4.470 0.119 0.000 0.338 69 S C 0.115 174.726 174.600 0.018 0.000 1.089 69 S CA 0.344 58.550 58.200 0.010 0.000 0.991 69 S CB -1.783 61.420 63.200 0.005 0.000 0.909 69 S HN 0.368 nan 8.310 nan 0.000 0.485 70 I N 1.761 122.332 120.570 0.003 0.000 2.460 70 I HA 0.422 4.663 4.170 0.119 0.000 0.298 70 I C 0.752 176.860 176.117 -0.015 0.000 0.989 70 I CA -0.329 60.965 61.300 -0.010 0.000 1.173 70 I CB 1.846 39.815 38.000 -0.053 0.000 1.338 70 I HN 0.379 nan 8.210 nan 0.000 0.456 71 S N 6.174 121.882 115.700 0.013 0.000 2.713 71 S HA 0.708 5.249 4.470 0.119 0.000 0.283 71 S C -0.577 174.010 174.600 -0.022 0.000 1.161 71 S CA -0.700 57.517 58.200 0.028 0.000 0.999 71 S CB 1.640 64.900 63.200 0.099 0.000 1.039 71 S HN 0.441 nan 8.310 nan 0.000 0.548 72 I N 0.869 121.419 120.570 -0.034 0.000 2.530 72 I HA 0.445 4.686 4.170 0.119 0.000 0.297 72 I C -0.795 175.331 176.117 0.014 0.000 1.011 72 I CA -0.918 60.310 61.300 -0.120 0.000 1.107 72 I CB 1.757 39.506 38.000 -0.417 0.000 1.285 72 I HN 0.598 nan 8.210 nan 0.000 0.436 73 I N 7.599 128.169 120.570 0.001 0.000 2.339 73 I HA 0.289 4.530 4.170 0.119 0.000 0.290 73 I C -2.109 174.041 176.117 0.055 0.000 0.994 73 I CA -1.662 59.663 61.300 0.042 0.000 1.191 73 I CB 1.642 39.648 38.000 0.009 0.000 1.343 73 I HN 0.290 nan 8.210 nan 0.000 0.458 74 P HA 0.206 nan 4.420 nan 0.000 0.209 74 P C 0.313 177.681 177.300 0.113 0.000 1.843 74 P CA -0.158 63.024 63.100 0.136 0.000 0.985 74 P CB 0.661 32.477 31.700 0.193 0.000 1.904 75 S N 0.136 115.894 115.700 0.096 0.000 2.356 75 S HA -0.091 4.450 4.470 0.119 0.000 0.223 75 S C 1.191 175.854 174.600 0.104 0.000 1.032 75 S CA 0.392 58.645 58.200 0.088 0.000 1.005 75 S CB -0.651 62.595 63.200 0.078 0.000 0.867 75 S HN 0.571 nan 8.310 nan 0.000 0.449 76 C N 2.996 122.373 119.300 0.128 0.000 2.538 76 C HA 0.139 4.670 4.460 0.119 0.000 0.408 76 C C 2.046 177.121 174.990 0.142 0.000 1.421 76 C CA -0.157 58.951 59.018 0.151 0.000 1.642 76 C CB -0.587 27.256 27.740 0.171 0.000 2.553 76 C HN 0.488 nan 8.230 nan 0.000 0.604 77 S N 3.006 118.787 115.700 0.135 0.000 2.399 77 S HA -0.155 4.386 4.470 0.119 0.000 0.231 77 S C 1.311 175.975 174.600 0.108 0.000 1.022 77 S CA 1.812 60.077 58.200 0.107 0.000 0.983 77 S CB -0.517 62.741 63.200 0.097 0.000 0.803 77 S HN 0.972 nan 8.310 nan 0.000 0.480 78 Y N 2.318 122.650 120.300 0.054 0.000 2.181 78 Y HA -0.177 4.336 4.550 -0.062 0.000 0.288 78 Y C 2.149 178.104 175.900 0.091 0.000 1.146 78 Y CA 1.235 59.362 58.100 0.045 0.000 1.164 78 Y CB -0.472 37.988 38.460 0.000 0.000 0.982 78 Y HN 0.036 nan 8.280 nan 0.000 0.515 79 V N -0.022 119.989 119.914 0.163 0.000 2.270 79 V HA -0.295 3.896 4.120 0.119 0.000 0.245 79 V C 2.564 178.725 176.094 0.112 0.000 1.043 79 V CA 2.236 64.639 62.300 0.172 0.000 1.014 79 V CB -1.182 30.787 31.823 0.242 0.000 0.645 79 V HN 0.619 nan 8.190 nan 0.000 0.447 80 S N -0.267 115.486 115.700 0.087 0.000 2.414 80 S HA -0.135 4.407 4.470 0.119 0.000 0.227 80 S C 1.454 176.055 174.600 0.001 0.000 1.022 80 S CA 1.281 59.519 58.200 0.064 0.000 0.958 80 S CB -0.286 62.957 63.200 0.072 0.000 0.797 80 S HN 0.573 nan 8.310 nan 0.000 0.493 81 D N 0.597 120.976 120.400 -0.034 0.000 2.355 81 D HA 0.215 4.926 4.640 0.119 0.000 0.206 81 D C 1.417 177.643 176.300 -0.123 0.000 1.010 81 D CA 0.920 54.886 54.000 -0.057 0.000 0.875 81 D CB 0.221 41.003 40.800 -0.029 0.000 0.966 81 D HN 0.456 nan 8.370 nan 0.000 0.512 82 T N -0.807 113.603 114.554 -0.239 0.000 3.174 82 T HA 0.074 4.495 4.350 0.119 0.000 0.252 82 T C 1.309 175.796 174.700 -0.355 0.000 0.984 82 T CA -0.368 61.529 62.100 -0.338 0.000 1.113 82 T CB -0.060 68.499 68.868 -0.516 0.000 1.088 82 T HN -0.023 nan 8.240 nan 0.000 0.442 83 F N 2.391 121.984 119.950 -0.595 0.000 2.084 83 F HA 0.129 4.816 4.527 0.267 0.000 0.296 83 F C 1.847 177.505 175.800 -0.237 0.000 1.111 83 F CA 1.283 59.048 58.000 -0.392 0.000 1.224 83 F CB -0.503 38.315 39.000 -0.304 0.000 0.991 83 F HN 0.013 nan 8.300 nan 0.000 0.471 84 L N 0.221 121.319 121.223 -0.209 0.000 2.017 84 L HA -0.138 4.273 4.340 0.119 0.000 0.208 84 L C -0.467 176.267 176.870 -0.226 0.000 1.073 84 L CA 1.294 55.999 54.840 -0.224 0.000 0.745 84 L CB -2.073 39.983 42.059 -0.006 0.000 0.894 84 L HN 0.125 nan 8.230 nan 0.000 0.432 85 P HA -0.145 nan 4.420 nan 0.000 0.217 85 P C 1.252 178.446 177.300 -0.177 0.000 1.150 85 P CA 1.381 64.397 63.100 -0.141 0.000 0.832 85 P CB -0.031 31.603 31.700 -0.109 0.000 0.787 86 R N -1.273 119.082 120.500 -0.241 0.000 2.275 86 R HA 0.121 4.533 4.340 0.119 0.000 0.199 86 R C 0.269 176.395 176.300 -0.289 0.000 0.989 86 R CA 0.575 56.535 56.100 -0.233 0.000 1.016 86 R CB -0.182 29.990 30.300 -0.212 0.000 0.918 86 R HN 0.225 nan 8.270 nan 0.000 0.473 87 N N 0.563 119.019 118.700 -0.407 0.000 2.672 87 N HA 0.100 4.911 4.740 0.119 0.000 0.295 87 N C -2.318 173.022 175.510 -0.284 0.000 1.924 87 N CA -0.812 51.989 53.050 -0.415 0.000 0.851 87 N CB 1.553 39.586 38.487 -0.757 0.000 1.281 87 N HN 0.027 nan 8.380 nan 0.000 0.494 88 P HA -0.102 nan 4.420 nan 0.000 0.226 88 P C 1.366 178.597 177.300 -0.113 0.000 1.153 88 P CA 0.957 63.982 63.100 -0.126 0.000 0.777 88 P CB 0.213 31.850 31.700 -0.105 0.000 0.794 89 S N -2.458 113.127 115.700 -0.192 0.000 2.547 89 S HA -0.113 4.428 4.470 0.119 0.000 0.235 89 S C 1.588 176.008 174.600 -0.299 0.000 0.980 89 S CA 0.133 58.176 58.200 -0.260 0.000 0.941 89 S CB -1.394 61.595 63.200 -0.351 0.000 0.763 89 S HN 0.263 nan 8.310 nan 0.000 0.532 90 W N 1.627 122.857 121.300 -0.117 0.000 3.077 90 W HA 0.375 5.144 4.660 0.182 0.000 0.266 90 W C 2.183 178.749 176.519 0.078 0.000 1.300 90 W CA -0.611 56.711 57.345 -0.037 0.000 1.586 90 W CB 0.218 29.518 29.460 -0.267 0.000 1.103 90 W HN 0.236 nan 8.180 nan 0.000 0.652 91 K N 0.284 120.810 120.400 0.210 0.000 2.152 91 K HA -0.165 4.226 4.320 0.119 0.000 0.206 91 K C -0.852 175.849 176.600 0.169 0.000 1.048 91 K CA 1.147 57.541 56.287 0.178 0.000 0.933 91 K CB -1.415 31.131 32.500 0.078 0.000 0.721 91 K HN 0.098 nan 8.250 nan 0.000 0.447 92 P HA -0.142 nan 4.420 nan 0.000 0.221 92 P C 0.905 178.298 177.300 0.156 0.000 1.145 92 P CA 0.799 63.963 63.100 0.106 0.000 0.795 92 P CB 0.120 31.856 31.700 0.060 0.000 0.775 93 L N -1.325 120.064 121.223 0.277 0.000 2.456 93 L HA -0.029 4.382 4.340 0.119 0.000 0.224 93 L C 0.920 177.906 176.870 0.193 0.000 1.148 93 L CA 0.897 55.903 54.840 0.276 0.000 0.825 93 L CB -0.815 41.515 42.059 0.450 0.000 0.937 93 L HN 0.007 nan 8.230 nan 0.000 0.450 94 I N -0.064 120.631 120.570 0.207 0.000 2.441 94 I HA 0.027 4.268 4.170 0.119 0.000 0.287 94 I C 1.183 177.377 176.117 0.128 0.000 1.049 94 I CA -0.207 61.200 61.300 0.179 0.000 1.381 94 I CB 0.299 38.416 38.000 0.196 0.000 1.409 94 I HN 0.147 nan 8.210 nan 0.000 0.523 95 H N 0.000 119.103 119.070 0.055 0.000 2.539 95 H HA 0.000 4.625 4.556 0.115 0.000 0.296 95 H CA 0.000 56.072 56.048 0.039 0.000 1.023 95 H CB 0.000 29.778 29.762 0.027 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496