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 1v37_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 E N 4.726 124.981 120.200 0.092 0.000 2.351 2 E HA 0.422 4.772 4.350 0.000 0.000 0.266 2 E C -1.731 174.932 176.600 0.105 0.000 1.031 2 E CA 0.100 56.551 56.400 0.086 0.000 0.911 2 E CB 0.641 30.423 29.700 0.136 0.000 0.986 2 E HN 0.567 nan 8.360 nan 0.000 0.446 3 L N 5.116 126.353 121.223 0.023 0.000 2.410 3 L HA 0.426 4.766 4.340 0.000 0.000 0.270 3 L C -1.143 175.671 176.870 -0.093 0.000 0.983 3 L CA -0.985 53.869 54.840 0.022 0.000 0.822 3 L CB 1.328 43.356 42.059 -0.052 0.000 1.285 3 L HN 0.598 nan 8.230 nan 0.000 0.409 4 W N 4.147 125.394 121.300 -0.089 0.000 2.349 4 W HA 0.513 5.173 4.660 -0.000 0.000 0.309 4 W C -0.862 175.534 176.519 -0.205 0.000 1.083 4 W CA -0.364 56.900 57.345 -0.135 0.000 1.224 4 W CB 1.272 30.635 29.460 -0.163 0.000 1.256 4 W HN 0.109 nan 8.180 nan 0.000 0.461 5 L N 5.045 126.233 121.223 -0.059 0.000 2.262 5 L HA 0.414 4.754 4.340 0.000 0.000 0.288 5 L C -0.207 176.600 176.870 -0.103 0.000 1.035 5 L CA -0.858 53.917 54.840 -0.108 0.000 0.820 5 L CB 0.723 42.713 42.059 -0.114 0.000 1.204 5 L HN 0.077 nan 8.230 nan 0.000 0.424 6 V N 4.063 123.862 119.914 -0.192 0.000 2.370 6 V HA 0.468 4.588 4.120 0.000 0.000 0.283 6 V C 0.372 176.402 176.094 -0.106 0.000 1.023 6 V CA -0.880 61.314 62.300 -0.177 0.000 0.857 6 V CB 1.559 33.130 31.823 -0.420 0.000 0.985 6 V HN 0.659 nan 8.190 nan 0.000 0.443 7 R N 3.533 123.985 120.500 -0.080 0.000 2.265 7 R HA 0.321 4.661 4.340 0.000 0.000 0.314 7 R C 0.287 176.514 176.300 -0.122 0.000 1.053 7 R CA -0.606 55.409 56.100 -0.143 0.000 0.931 7 R CB 0.490 30.696 30.300 -0.156 0.000 1.024 7 R HN 0.994 nan 8.270 nan 0.000 0.457 8 H N 1.801 120.855 119.070 -0.028 0.000 2.895 8 H HA 0.190 4.746 4.556 -0.000 0.000 0.371 8 H C 0.555 175.898 175.328 0.024 0.000 1.219 8 H CA 0.013 56.060 56.048 -0.001 0.000 1.431 8 H CB 0.241 29.955 29.762 -0.080 0.000 1.414 8 H HN 0.727 nan 8.280 nan 0.000 0.617 9 G N 0.462 109.403 108.800 0.236 0.000 2.664 9 G HA2 0.165 4.125 3.960 0.000 0.000 0.242 9 G HA3 0.165 4.125 3.960 0.000 0.000 0.242 9 G C -0.497 174.550 174.900 0.245 0.000 1.225 9 G CA -0.329 44.871 45.100 0.166 0.000 0.849 9 G HN 0.987 nan 8.290 nan 0.000 0.581 10 E N -1.132 119.153 120.200 0.142 0.000 2.404 10 E HA 0.396 4.747 4.350 0.000 0.000 0.261 10 E C 0.362 177.039 176.600 0.128 0.000 1.074 10 E CA -0.144 56.341 56.400 0.143 0.000 0.917 10 E CB 0.588 30.342 29.700 0.090 0.000 0.965 10 E HN 0.494 nan 8.360 nan 0.000 0.433 11 T N -0.428 114.208 114.554 0.137 0.000 2.883 11 T HA 0.287 4.637 4.350 0.000 0.000 0.284 11 T C 1.049 175.808 174.700 0.098 0.000 1.041 11 T CA -0.980 61.164 62.100 0.073 0.000 1.007 11 T CB 0.640 69.526 68.868 0.031 0.000 1.220 11 T HN 0.501 nan 8.240 nan 0.000 0.552 12 L N -0.899 120.364 121.223 0.066 0.000 2.131 12 L HA 0.017 4.357 4.340 0.000 0.000 0.210 12 L C 2.027 179.082 176.870 0.308 0.000 1.092 12 L CA 1.135 56.061 54.840 0.142 0.000 0.759 12 L CB -0.357 41.770 42.059 0.114 0.000 0.903 12 L HN 0.670 nan 8.230 nan 0.000 0.435 13 W N 0.124 121.456 121.300 0.054 0.000 2.825 13 W HA -0.077 4.583 4.660 -0.000 0.000 0.243 13 W C 2.280 178.828 176.519 0.048 0.000 1.293 13 W CA 0.489 57.864 57.345 0.051 0.000 1.403 13 W CB -1.041 28.455 29.460 0.060 0.000 1.134 13 W HN 0.291 nan 8.180 nan 0.000 0.666 14 N N 1.290 120.144 118.700 0.257 0.000 2.173 14 N HA -0.151 4.589 4.740 0.000 0.000 0.184 14 N C 2.009 177.581 175.510 0.103 0.000 1.025 14 N CA 1.942 55.084 53.050 0.154 0.000 0.852 14 N CB -0.235 38.329 38.487 0.128 0.000 0.998 14 N HN 0.210 nan 8.380 nan 0.000 0.427 15 R N 0.057 120.622 120.500 0.108 0.000 2.148 15 R HA 0.092 4.432 4.340 0.000 0.000 0.223 15 R C 1.337 177.680 176.300 0.072 0.000 1.088 15 R CA 1.181 57.327 56.100 0.077 0.000 0.985 15 R CB -0.366 29.979 30.300 0.074 0.000 0.880 15 R HN 0.301 nan 8.270 nan 0.000 0.451 16 E N 0.624 120.883 120.200 0.099 0.000 2.371 16 E HA 0.042 4.392 4.350 0.000 0.000 0.194 16 E C 0.407 177.013 176.600 0.011 0.000 1.012 16 E CA 0.403 56.837 56.400 0.057 0.000 0.860 16 E CB 0.253 29.998 29.700 0.075 0.000 0.811 16 E HN 0.646 nan 8.360 nan 0.000 0.502 17 G N 2.246 111.063 108.800 0.028 0.000 2.256 17 G HA2 -0.310 3.650 3.960 0.000 0.000 0.272 17 G HA3 -0.310 3.650 3.960 0.000 0.000 0.272 17 G C -0.249 174.634 174.900 -0.029 0.000 1.076 17 G CA 0.212 45.321 45.100 0.014 0.000 0.882 17 G HN 0.101 nan 8.290 nan 0.000 0.497 18 R N -0.923 119.513 120.500 -0.107 0.000 2.589 18 R HA 0.586 4.926 4.340 0.000 0.000 0.293 18 R C 0.756 176.945 176.300 -0.184 0.000 0.963 18 R CA -1.062 54.856 56.100 -0.303 0.000 0.905 18 R CB 1.334 31.112 30.300 -0.870 0.000 1.144 18 R HN 0.214 nan 8.270 nan 0.000 0.459 19 L N 3.536 124.586 121.223 -0.289 0.000 2.534 19 L HA 0.036 4.376 4.340 0.000 0.000 0.271 19 L C -0.355 176.500 176.870 -0.026 0.000 1.178 19 L CA 0.027 54.620 54.840 -0.411 0.000 0.907 19 L CB 0.086 41.567 42.059 -0.963 0.000 1.164 19 L HN 0.300 nan 8.230 nan 0.000 0.482 20 L N 4.208 125.604 121.223 0.288 0.000 2.318 20 L HA 0.601 4.941 4.340 0.000 0.000 0.277 20 L C 0.219 177.473 176.870 0.640 0.000 1.008 20 L CA 0.323 55.517 54.840 0.590 0.000 0.846 20 L CB 1.171 43.552 42.059 0.537 0.000 1.220 20 L HN 0.538 nan 8.230 nan 0.000 0.423 21 G N 2.991 112.193 108.800 0.670 0.000 2.560 21 G HA2 0.039 3.999 3.960 0.000 0.000 0.212 21 G HA3 0.039 3.999 3.960 0.000 0.000 0.212 21 G C -0.106 175.043 174.900 0.416 0.000 2.038 21 G CA 0.065 45.433 45.100 0.445 0.000 0.728 21 G HN 0.573 nan 8.290 nan 0.000 0.784 22 W N 2.296 123.642 121.300 0.077 0.000 3.290 22 W HA 0.379 5.039 4.660 -0.000 0.000 0.287 22 W C 0.534 177.042 176.519 -0.018 0.000 1.288 22 W CA -0.690 56.620 57.345 -0.058 0.000 1.725 22 W CB -0.801 28.512 29.460 -0.244 0.000 1.103 22 W HN -0.047 nan 8.180 nan 0.000 0.670 23 T N 1.299 116.014 114.554 0.269 0.000 2.817 23 T HA -0.075 4.275 4.350 0.000 0.000 0.295 23 T C 0.026 174.708 174.700 -0.030 0.000 0.958 23 T CA 0.179 62.341 62.100 0.104 0.000 1.157 23 T CB 0.659 69.567 68.868 0.067 0.000 0.898 23 T HN -0.162 nan 8.240 nan 0.000 0.536 24 D N 4.208 124.570 120.400 -0.065 0.000 2.801 24 D HA 0.151 4.791 4.640 0.000 0.000 0.232 24 D C 0.144 176.349 176.300 -0.158 0.000 1.128 24 D CA -0.148 53.791 54.000 -0.101 0.000 1.003 24 D CB -0.474 40.276 40.800 -0.084 0.000 1.110 24 D HN 0.444 nan 8.370 nan 0.000 0.477 25 L N 2.216 123.302 121.223 -0.228 0.000 2.439 25 L HA 0.336 4.676 4.340 0.000 0.000 0.269 25 L C -1.614 175.143 176.870 -0.187 0.000 1.179 25 L CA -1.486 53.191 54.840 -0.272 0.000 0.828 25 L CB 0.605 42.417 42.059 -0.411 0.000 1.106 25 L HN 0.174 nan 8.230 nan 0.000 0.467 26 P HA 0.272 nan 4.420 nan 0.000 0.280 26 P C -0.813 176.433 177.300 -0.090 0.000 1.272 26 P CA -0.668 62.365 63.100 -0.111 0.000 0.819 26 P CB 1.159 32.807 31.700 -0.087 0.000 1.122 27 L N 0.480 121.665 121.223 -0.063 0.000 2.436 27 L HA 0.254 4.594 4.340 0.000 0.000 0.265 27 L C 1.600 178.462 176.870 -0.013 0.000 1.168 27 L CA -0.249 54.577 54.840 -0.024 0.000 0.815 27 L CB 0.291 42.345 42.059 -0.010 0.000 1.109 27 L HN 0.500 nan 8.230 nan 0.000 0.462 28 T N -1.432 113.127 114.554 0.010 0.000 2.824 28 T HA 0.367 4.717 4.350 0.000 0.000 0.277 28 T C 1.114 175.822 174.700 0.013 0.000 0.975 28 T CA -0.179 61.928 62.100 0.012 0.000 0.966 28 T CB 1.326 70.211 68.868 0.028 0.000 1.054 28 T HN 0.621 nan 8.240 nan 0.000 0.533 29 A N 0.001 122.828 122.820 0.012 0.000 1.933 29 A HA -0.060 4.260 4.320 0.000 0.000 0.218 29 A C 2.245 179.839 177.584 0.017 0.000 1.175 29 A CA 1.949 53.992 52.037 0.011 0.000 0.628 29 A CB -1.154 17.852 19.000 0.009 0.000 0.814 29 A HN 0.939 nan 8.150 nan 0.000 0.444 30 E N 0.128 120.342 120.200 0.023 0.000 2.106 30 E HA -0.018 4.332 4.350 0.000 0.000 0.192 30 E C 1.965 178.586 176.600 0.034 0.000 0.984 30 E CA 1.386 57.803 56.400 0.028 0.000 0.806 30 E CB -0.806 28.912 29.700 0.031 0.000 0.750 30 E HN 0.391 nan 8.360 nan 0.000 0.458 31 G N 0.415 109.238 108.800 0.040 0.000 2.422 31 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 31 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 31 G C 1.411 176.337 174.900 0.043 0.000 1.146 31 G CA 0.787 45.919 45.100 0.053 0.000 0.769 31 G HN 0.347 nan 8.290 nan 0.000 0.547 32 E N 0.491 120.706 120.200 0.026 0.000 2.106 32 E HA -0.007 4.343 4.350 0.000 0.000 0.192 32 E C 2.919 179.531 176.600 0.021 0.000 0.984 32 E CA 0.668 57.078 56.400 0.016 0.000 0.806 32 E CB -0.143 29.559 29.700 0.004 0.000 0.750 32 E HN 0.415 nan 8.360 nan 0.000 0.458 33 A N 1.346 124.180 122.820 0.023 0.000 1.898 33 A HA -0.246 4.074 4.320 0.000 0.000 0.216 33 A C 2.052 179.656 177.584 0.033 0.000 1.181 33 A CA 1.322 53.373 52.037 0.024 0.000 0.620 33 A CB -0.402 18.611 19.000 0.021 0.000 0.819 33 A HN 0.171 nan 8.150 nan 0.000 0.442 34 Q N -0.535 119.289 119.800 0.040 0.000 2.084 34 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 34 Q C 2.413 178.450 176.000 0.062 0.000 0.978 34 Q CA 1.391 57.223 55.803 0.049 0.000 0.844 34 Q CB -0.409 28.360 28.738 0.052 0.000 0.898 34 Q HN 0.683 nan 8.270 nan 0.000 0.426 35 A N 1.421 124.279 122.820 0.063 0.000 1.902 35 A HA -0.192 4.128 4.320 0.000 0.000 0.217 35 A C 2.016 179.642 177.584 0.071 0.000 1.181 35 A CA 1.256 53.339 52.037 0.076 0.000 0.623 35 A CB -0.381 18.647 19.000 0.047 0.000 0.818 35 A HN 0.206 nan 8.150 nan 0.000 0.443 36 R N -0.752 119.776 120.500 0.045 0.000 2.096 36 R HA -0.069 4.271 4.340 0.000 0.000 0.235 36 R C 2.353 178.680 176.300 0.045 0.000 1.127 36 R CA 1.307 57.429 56.100 0.037 0.000 0.968 36 R CB -0.310 30.002 30.300 0.020 0.000 0.861 36 R HN 0.475 nan 8.270 nan 0.000 0.440 37 R N 0.654 121.182 120.500 0.047 0.000 2.120 37 R HA -0.066 4.274 4.340 0.000 0.000 0.234 37 R C 2.231 178.567 176.300 0.060 0.000 1.123 37 R CA 0.969 57.096 56.100 0.045 0.000 0.975 37 R CB -0.293 30.032 30.300 0.042 0.000 0.866 37 R HN 0.228 nan 8.270 nan 0.000 0.446 38 L N 0.677 121.952 121.223 0.086 0.000 2.275 38 L HA -0.151 4.189 4.340 0.000 0.000 0.215 38 L C 2.483 179.428 176.870 0.125 0.000 1.119 38 L CA 1.043 55.950 54.840 0.112 0.000 0.790 38 L CB -0.312 41.846 42.059 0.166 0.000 0.919 38 L HN 0.139 nan 8.230 nan 0.000 0.443 39 K N 0.574 121.040 120.400 0.111 0.000 2.152 39 K HA -0.146 4.174 4.320 0.000 0.000 0.206 39 K C 1.721 178.339 176.600 0.031 0.000 1.048 39 K CA 1.337 57.674 56.287 0.083 0.000 0.933 39 K CB -0.174 32.345 32.500 0.033 0.000 0.721 39 K HN 0.350 nan 8.250 nan 0.000 0.447 40 G N -1.300 107.515 108.800 0.025 0.000 3.181 40 G HA2 0.179 4.139 3.960 0.000 0.000 0.219 40 G HA3 0.179 4.139 3.960 0.000 0.000 0.219 40 G C 0.721 175.621 174.900 -0.001 0.000 1.182 40 G CA 0.421 45.524 45.100 0.005 0.000 0.791 40 G HN 0.364 nan 8.290 nan 0.000 0.537 41 A N -0.363 122.455 122.820 -0.003 0.000 1.878 41 A HA 0.476 4.796 4.320 0.000 0.000 0.201 41 A C 0.784 178.271 177.584 -0.162 0.000 1.684 41 A CA -0.212 51.801 52.037 -0.040 0.000 1.113 41 A CB 0.129 19.132 19.000 0.005 0.000 1.131 41 A HN 0.177 nan 8.150 nan 0.000 0.472 42 L N 3.001 124.139 121.223 -0.142 0.000 2.453 42 L HA 0.235 4.575 4.340 0.000 0.000 0.272 42 L C -1.920 174.820 176.870 -0.217 0.000 1.182 42 L CA -1.465 53.186 54.840 -0.315 0.000 0.858 42 L CB 0.215 42.246 42.059 -0.045 0.000 1.120 42 L HN 0.284 nan 8.230 nan 0.000 0.474 43 P HA 0.063 nan 4.420 nan 0.000 0.274 43 P C -0.452 176.857 177.300 0.015 0.000 1.231 43 P CA -0.576 62.393 63.100 -0.218 0.000 0.790 43 P CB 0.974 32.499 31.700 -0.291 0.000 0.951 44 S N 1.796 117.500 115.700 0.008 0.000 3.983 44 S HA 0.268 4.738 4.470 0.000 0.000 0.194 44 S C 0.527 175.190 174.600 0.105 0.000 1.464 44 S CA -0.618 57.602 58.200 0.034 0.000 1.021 44 S CB -1.289 61.862 63.200 -0.082 0.000 1.424 44 S HN 0.266 nan 8.310 nan 0.000 0.473 45 L N 0.345 121.682 121.223 0.191 0.000 2.400 45 L HA 0.566 4.906 4.340 0.000 0.000 0.264 45 L C -2.315 174.681 176.870 0.209 0.000 1.061 45 L CA -3.025 51.914 54.840 0.165 0.000 0.799 45 L CB -0.048 42.105 42.059 0.156 0.000 1.240 45 L HN 0.105 nan 8.230 nan 0.000 0.461 46 P HA 0.067 nan 4.420 nan 0.000 0.264 46 P C -1.097 176.281 177.300 0.131 0.000 1.183 46 P CA 0.131 63.300 63.100 0.116 0.000 0.763 46 P CB 0.607 32.391 31.700 0.140 0.000 0.807 47 A N 3.277 126.107 122.820 0.016 0.000 2.337 47 A HA 0.796 5.116 4.320 0.000 0.000 0.329 47 A C -1.027 176.425 177.584 -0.219 0.000 1.146 47 A CA -0.388 51.690 52.037 0.068 0.000 0.800 47 A CB 0.550 19.719 19.000 0.281 0.000 1.220 47 A HN 0.403 nan 8.150 nan 0.000 0.472 48 F N 0.265 120.339 119.950 0.207 0.000 2.588 48 F HA 0.756 5.283 4.527 -0.000 0.000 0.314 48 F C 0.502 176.435 175.800 0.222 0.000 1.069 48 F CA -0.320 57.821 58.000 0.235 0.000 0.931 48 F CB 2.645 41.800 39.000 0.258 0.000 1.260 48 F HN 0.581 nan 8.300 nan 0.000 0.465 49 S N 0.422 116.336 115.700 0.357 0.000 2.550 49 S HA 0.475 4.945 4.470 0.000 0.000 0.270 49 S C -0.933 173.747 174.600 0.132 0.000 1.145 49 S CA -0.656 57.684 58.200 0.233 0.000 0.852 49 S CB 1.556 64.856 63.200 0.168 0.000 1.119 49 S HN 0.811 nan 8.310 nan 0.000 0.465 50 S N 1.349 117.103 115.700 0.088 0.000 2.573 50 S HA 0.103 4.573 4.470 0.000 0.000 0.277 50 S C 0.965 175.585 174.600 0.033 0.000 1.346 50 S CA 0.498 58.742 58.200 0.073 0.000 1.034 50 S CB 0.256 63.602 63.200 0.244 0.000 0.879 50 S HN 0.783 nan 8.310 nan 0.000 0.528 51 D N 3.228 123.609 120.400 -0.031 0.000 2.349 51 D HA 0.001 4.641 4.640 0.000 0.000 0.224 51 D C 0.541 176.792 176.300 -0.083 0.000 1.029 51 D CA 0.073 54.031 54.000 -0.071 0.000 0.879 51 D CB -0.384 40.345 40.800 -0.118 0.000 0.906 51 D HN 0.455 nan 8.370 nan 0.000 0.528 52 L N 0.868 122.060 121.223 -0.051 0.000 2.426 52 L HA 0.022 4.362 4.340 0.000 0.000 0.271 52 L C 1.767 178.600 176.870 -0.061 0.000 1.169 52 L CA -0.752 54.054 54.840 -0.056 0.000 0.836 52 L CB 1.011 43.077 42.059 0.012 0.000 1.112 52 L HN -0.082 nan 8.230 nan 0.000 0.465 53 L N 3.938 125.110 121.223 -0.086 0.000 2.021 53 L HA -0.263 4.077 4.340 0.000 0.000 0.215 53 L C 2.843 179.644 176.870 -0.115 0.000 1.074 53 L CA 2.072 56.855 54.840 -0.096 0.000 0.760 53 L CB -0.571 41.431 42.059 -0.097 0.000 0.889 53 L HN 0.764 nan 8.230 nan 0.000 0.433 54 R N -0.533 119.871 120.500 -0.160 0.000 2.127 54 R HA -0.106 4.234 4.340 0.000 0.000 0.238 54 R C 2.006 178.196 176.300 -0.183 0.000 1.134 54 R CA 1.430 57.395 56.100 -0.226 0.000 0.975 54 R CB -1.041 28.983 30.300 -0.459 0.000 0.865 54 R HN 0.436 nan 8.270 nan 0.000 0.447 55 A N 1.742 124.463 122.820 -0.165 0.000 1.874 55 A HA -0.007 4.313 4.320 0.000 0.000 0.214 55 A C 2.247 179.779 177.584 -0.086 0.000 1.189 55 A CA 0.777 52.765 52.037 -0.081 0.000 0.615 55 A CB -0.305 18.640 19.000 -0.092 0.000 0.830 55 A HN 0.284 nan 8.150 nan 0.000 0.443 56 R N -0.947 119.495 120.500 -0.095 0.000 2.091 56 R HA -0.150 4.190 4.340 0.000 0.000 0.238 56 R C 2.423 178.627 176.300 -0.160 0.000 1.136 56 R CA 1.679 57.705 56.100 -0.123 0.000 0.959 56 R CB -0.266 29.980 30.300 -0.090 0.000 0.856 56 R HN 0.404 nan 8.270 nan 0.000 0.437 57 R N 0.541 120.966 120.500 -0.125 0.000 2.092 57 R HA -0.051 4.289 4.340 0.000 0.000 0.231 57 R C 1.910 178.135 176.300 -0.125 0.000 1.119 57 R CA 1.879 57.913 56.100 -0.110 0.000 0.970 57 R CB -0.674 29.577 30.300 -0.081 0.000 0.864 57 R HN 0.087 nan 8.270 nan 0.000 0.440 58 T N 0.230 114.711 114.554 -0.121 0.000 2.746 58 T HA -0.076 4.274 4.350 0.000 0.000 0.267 58 T C 1.760 176.260 174.700 -0.333 0.000 1.039 58 T CA 1.451 63.495 62.100 -0.094 0.000 1.142 58 T CB -0.470 68.436 68.868 0.063 0.000 0.866 58 T HN 0.416 nan 8.240 nan 0.000 0.444 59 A N 1.403 123.779 122.820 -0.739 0.000 1.877 59 A HA -0.167 4.153 4.320 0.000 0.000 0.216 59 A C 2.215 179.519 177.584 -0.467 0.000 1.186 59 A CA 2.042 53.266 52.037 -1.355 0.000 0.620 59 A CB -0.674 17.578 19.000 -1.246 0.000 0.822 59 A HN 0.639 nan 8.150 nan 0.000 0.443 60 E N -0.107 119.930 120.200 -0.272 0.000 2.031 60 E HA -0.174 4.176 4.350 0.000 0.000 0.193 60 E C 1.883 178.435 176.600 -0.081 0.000 0.994 60 E CA 1.286 57.607 56.400 -0.131 0.000 0.800 60 E CB -0.250 29.385 29.700 -0.108 0.000 0.752 60 E HN 0.605 nan 8.360 nan 0.000 0.447 61 L N 0.262 121.440 121.223 -0.076 0.000 2.275 61 L HA -0.072 4.268 4.340 0.000 0.000 0.215 61 L C 2.335 179.212 176.870 0.012 0.000 1.119 61 L CA 0.729 55.551 54.840 -0.030 0.000 0.790 61 L CB -0.220 41.827 42.059 -0.020 0.000 0.919 61 L HN 0.211 nan 8.230 nan 0.000 0.443 62 A N -0.448 122.401 122.820 0.049 0.000 2.238 62 A HA 0.317 4.637 4.320 0.000 0.000 0.208 62 A C 1.640 179.346 177.584 0.204 0.000 1.177 62 A CA 0.691 52.848 52.037 0.200 0.000 0.804 62 A CB -0.324 18.901 19.000 0.375 0.000 0.823 62 A HN 0.491 nan 8.150 nan 0.000 0.482 63 G N -2.025 106.802 108.800 0.046 0.000 2.130 63 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 63 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 63 G C -0.144 174.558 174.900 -0.331 0.000 0.999 63 G CA 0.111 45.121 45.100 -0.150 0.000 0.686 63 G HN 0.335 nan 8.290 nan 0.000 0.515 64 F N 0.240 120.128 119.950 -0.104 0.000 2.575 64 F HA 0.729 5.256 4.527 -0.000 0.000 0.330 64 F C 0.734 176.461 175.800 -0.121 0.000 1.056 64 F CA -0.864 57.085 58.000 -0.084 0.000 0.964 64 F CB 2.414 41.396 39.000 -0.030 0.000 1.258 64 F HN -0.041 nan 8.300 nan 0.000 0.484 65 S N 2.459 118.224 115.700 0.108 0.000 2.259 65 S HA 0.299 4.769 4.470 0.000 0.000 0.181 65 S C -2.589 172.027 174.600 0.026 0.000 1.589 65 S CA -0.977 57.234 58.200 0.018 0.000 1.234 65 S CB 0.185 63.376 63.200 -0.015 0.000 1.119 65 S HN 0.301 nan 8.310 nan 0.000 0.458 66 P HA 0.336 nan 4.420 nan 0.000 0.277 66 P C -0.720 176.570 177.300 -0.017 0.000 1.240 66 P CA -0.626 62.480 63.100 0.010 0.000 0.798 66 P CB 0.873 32.615 31.700 0.071 0.000 0.979 67 R N 1.250 121.714 120.500 -0.060 0.000 2.340 67 R HA 0.397 4.737 4.340 0.000 0.000 0.300 67 R C -0.020 176.414 176.300 0.224 0.000 1.069 67 R CA -0.591 55.536 56.100 0.045 0.000 0.984 67 R CB 0.321 30.658 30.300 0.062 0.000 1.003 67 R HN 0.461 nan 8.270 nan 0.000 0.459 68 L N 4.087 125.360 121.223 0.083 0.000 2.305 68 L HA 0.349 4.689 4.340 0.000 0.000 0.281 68 L C -0.723 176.108 176.870 -0.065 0.000 1.085 68 L CA -0.348 54.526 54.840 0.058 0.000 0.813 68 L CB 0.420 42.454 42.059 -0.042 0.000 1.157 68 L HN 0.535 nan 8.230 nan 0.000 0.436 69 Y N 2.931 123.241 120.300 0.016 0.000 2.331 69 Y HA 0.264 4.814 4.550 0.000 0.000 0.326 69 Y C -1.858 173.953 175.900 -0.147 0.000 1.020 69 Y CA -1.408 56.667 58.100 -0.041 0.000 1.136 69 Y CB 1.973 40.391 38.460 -0.071 0.000 1.157 69 Y HN 0.413 nan 8.280 nan 0.000 0.444 70 P HA -0.110 nan 4.420 nan 0.000 0.225 70 P C 0.654 177.896 177.300 -0.096 0.000 1.148 70 P CA 1.254 64.275 63.100 -0.132 0.000 0.779 70 P CB 0.418 32.015 31.700 -0.171 0.000 0.780 71 E N -0.789 119.381 120.200 -0.049 0.000 2.333 71 E HA -0.087 4.263 4.350 0.000 0.000 0.198 71 E C 1.398 177.865 176.600 -0.223 0.000 1.007 71 E CA 0.718 57.066 56.400 -0.086 0.000 0.845 71 E CB -0.710 28.975 29.700 -0.024 0.000 0.766 71 E HN 0.289 nan 8.360 nan 0.000 0.507 72 L N 0.469 121.512 121.223 -0.299 0.000 2.591 72 L HA 0.115 4.455 4.340 0.000 0.000 0.228 72 L C 0.632 177.537 176.870 0.058 0.000 1.133 72 L CA -0.140 54.557 54.840 -0.238 0.000 0.880 72 L CB 0.080 41.950 42.059 -0.316 0.000 1.033 72 L HN -0.039 nan 8.230 nan 0.000 0.450 73 R N 0.698 121.220 120.500 0.036 0.000 2.738 73 R HA 0.062 4.402 4.340 0.000 0.000 0.268 73 R C 0.402 176.780 176.300 0.130 0.000 1.062 73 R CA -0.341 55.762 56.100 0.006 0.000 1.158 73 R CB 0.582 30.762 30.300 -0.200 0.000 1.046 73 R HN -0.058 nan 8.270 nan 0.000 0.493 74 E N 1.629 121.681 120.200 -0.246 0.000 2.410 74 E HA 0.002 4.352 4.350 0.000 0.000 0.255 74 E C -0.279 176.291 176.600 -0.050 0.000 1.194 74 E CA -0.171 56.163 56.400 -0.109 0.000 0.955 74 E CB 0.462 30.006 29.700 -0.260 0.000 0.988 74 E HN 0.437 nan 8.360 nan 0.000 0.461 75 I N 1.966 122.122 120.570 -0.689 0.000 2.813 75 I HA -0.029 4.141 4.170 0.000 0.000 0.287 75 I C 0.149 175.814 176.117 -0.752 0.000 1.196 75 I CA 0.023 60.791 61.300 -0.888 0.000 1.421 75 I CB 0.383 37.531 38.000 -1.420 0.000 1.365 75 I HN 0.589 nan 8.210 nan 0.000 0.591 76 H N 7.148 125.657 119.070 -0.935 0.000 2.864 76 H HA 0.122 4.678 4.556 -0.000 0.000 0.281 76 H C -0.131 174.778 175.328 -0.698 0.000 1.093 76 H CA -0.479 54.822 56.048 -1.244 0.000 1.453 76 H CB 0.551 29.198 29.762 -1.859 0.000 1.462 76 H HN 0.627 nan 8.280 nan 0.000 0.480 77 F N 3.767 123.609 119.950 -0.180 0.000 2.811 77 F HA 0.075 4.602 4.527 0.000 0.000 0.301 77 F C 2.005 177.606 175.800 -0.332 0.000 1.151 77 F CA 0.836 58.745 58.000 -0.152 0.000 1.412 77 F CB -0.239 38.767 39.000 0.009 0.000 1.113 77 F HN 0.976 nan 8.300 nan 0.000 0.579 78 G N 1.142 109.630 108.800 -0.519 0.000 2.611 78 G HA2 -0.393 3.567 3.960 0.000 0.000 0.301 78 G HA3 -0.393 3.567 3.960 0.000 0.000 0.301 78 G C 1.432 176.247 174.900 -0.141 0.000 1.233 78 G CA 0.620 45.417 45.100 -0.506 0.000 0.993 78 G HN 0.547 nan 8.290 nan 0.000 0.553 79 A N -0.591 122.149 122.820 -0.134 0.000 2.125 79 A HA 0.296 4.616 4.320 0.000 0.000 0.219 79 A C 2.454 179.998 177.584 -0.067 0.000 1.156 79 A CA 1.992 53.987 52.037 -0.071 0.000 0.671 79 A CB -0.314 18.639 19.000 -0.078 0.000 0.794 79 A HN 0.863 nan 8.150 nan 0.000 0.459 80 L N -0.035 121.135 121.223 -0.088 0.000 2.599 80 L HA 0.031 4.371 4.340 0.000 0.000 0.230 80 L C 0.185 177.013 176.870 -0.070 0.000 1.141 80 L CA -0.211 54.561 54.840 -0.113 0.000 0.877 80 L CB -0.267 41.694 42.059 -0.164 0.000 1.009 80 L HN 0.272 nan 8.230 nan 0.000 0.447 81 E N 1.008 121.253 120.200 0.075 0.000 2.465 81 E HA 0.037 4.387 4.350 0.000 0.000 0.260 81 E C 1.161 177.768 176.600 0.013 0.000 0.980 81 E CA 0.989 57.501 56.400 0.186 0.000 0.927 81 E CB 0.707 30.605 29.700 0.331 0.000 0.934 81 E HN 0.360 nan 8.360 nan 0.000 0.459 82 G N 2.317 110.968 108.800 -0.248 0.000 2.179 82 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 82 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 82 G C 0.511 175.030 174.900 -0.634 0.000 0.977 82 G CA 0.240 44.770 45.100 -0.950 0.000 0.641 82 G HN 0.805 nan 8.290 nan 0.000 0.533 83 A N 0.299 122.890 122.820 -0.381 0.000 2.425 83 A HA 0.653 4.973 4.320 0.000 0.000 0.249 83 A C 0.768 178.190 177.584 -0.270 0.000 1.084 83 A CA -0.093 51.777 52.037 -0.279 0.000 0.781 83 A CB 0.311 19.181 19.000 -0.217 0.000 1.019 83 A HN 0.878 nan 8.150 nan 0.000 0.490 84 L N 3.120 124.223 121.223 -0.201 0.000 2.410 84 L HA -0.038 4.302 4.340 0.000 0.000 0.273 84 L C 1.462 178.297 176.870 -0.058 0.000 1.152 84 L CA -0.211 54.553 54.840 -0.126 0.000 0.855 84 L CB 0.632 42.633 42.059 -0.098 0.000 1.129 84 L HN 1.049 nan 8.230 nan 0.000 0.463 85 W N 4.106 125.312 121.300 -0.158 0.000 2.338 85 W HA -0.220 4.440 4.660 0.000 0.000 0.304 85 W C 1.763 178.238 176.519 -0.072 0.000 1.212 85 W CA 1.979 59.252 57.345 -0.120 0.000 1.264 85 W CB 0.161 29.559 29.460 -0.103 0.000 1.142 85 W HN 0.855 nan 8.180 nan 0.000 0.512 86 E N -0.116 120.085 120.200 0.001 0.000 2.097 86 E HA -0.268 4.082 4.350 0.000 0.000 0.196 86 E C 1.809 178.311 176.600 -0.163 0.000 1.000 86 E CA 2.543 58.900 56.400 -0.072 0.000 0.804 86 E CB -0.318 29.392 29.700 0.017 0.000 0.740 86 E HN 0.233 nan 8.360 nan 0.000 0.454 87 T N -1.481 112.987 114.554 -0.143 0.000 3.163 87 T HA 0.245 4.595 4.350 0.000 0.000 0.252 87 T C 0.804 175.416 174.700 -0.145 0.000 1.056 87 T CA -0.389 61.635 62.100 -0.127 0.000 0.947 87 T CB -0.121 68.695 68.868 -0.085 0.000 1.016 87 T HN -0.013 nan 8.240 nan 0.000 0.554 88 L N 2.443 123.525 121.223 -0.235 0.000 2.490 88 L HA 0.208 4.548 4.340 0.000 0.000 0.274 88 L C 0.628 177.430 176.870 -0.114 0.000 1.201 88 L CA -0.329 54.402 54.840 -0.182 0.000 0.869 88 L CB 0.282 42.129 42.059 -0.353 0.000 1.123 88 L HN 0.291 nan 8.230 nan 0.000 0.484 89 D N 4.657 125.081 120.400 0.040 0.000 2.472 89 D HA -0.019 4.621 4.640 0.000 0.000 0.237 89 D C -1.540 174.707 176.300 -0.089 0.000 1.141 89 D CA -0.804 53.176 54.000 -0.033 0.000 0.875 89 D CB 1.095 41.854 40.800 -0.069 0.000 1.192 89 D HN 0.232 nan 8.370 nan 0.000 0.450 90 P HA -0.237 nan 4.420 nan 0.000 0.216 90 P C 1.021 178.266 177.300 -0.092 0.000 1.154 90 P CA 1.847 64.884 63.100 -0.106 0.000 0.865 90 P CB -0.039 31.610 31.700 -0.085 0.000 0.789 91 R N -1.832 118.582 120.500 -0.143 0.000 2.091 91 R HA -0.196 4.144 4.340 0.000 0.000 0.238 91 R C 1.942 178.213 176.300 -0.048 0.000 1.136 91 R CA 1.665 57.676 56.100 -0.148 0.000 0.959 91 R CB -1.753 28.377 30.300 -0.284 0.000 0.856 91 R HN 0.160 nan 8.270 nan 0.000 0.437 92 Y N 1.512 121.835 120.300 0.039 0.000 2.163 92 Y HA -0.025 4.525 4.550 -0.000 0.000 0.288 92 Y C 2.406 178.311 175.900 0.009 0.000 1.136 92 Y CA 0.942 59.126 58.100 0.141 0.000 1.147 92 Y CB -0.378 38.172 38.460 0.150 0.000 0.987 92 Y HN 0.018 nan 8.280 nan 0.000 0.509 93 K N -0.173 120.218 120.400 -0.015 0.000 2.032 93 K HA -0.225 4.095 4.320 0.000 0.000 0.209 93 K C 2.130 178.751 176.600 0.036 0.000 1.048 93 K CA 1.542 57.699 56.287 -0.217 0.000 0.927 93 K CB -0.183 32.078 32.500 -0.397 0.000 0.712 93 K HN 0.163 nan 8.250 nan 0.000 0.441 94 E N 0.740 120.965 120.200 0.041 0.000 2.085 94 E HA -0.173 4.177 4.350 0.000 0.000 0.194 94 E C 1.857 178.534 176.600 0.127 0.000 0.994 94 E CA 1.416 57.864 56.400 0.080 0.000 0.801 94 E CB -0.087 29.640 29.700 0.045 0.000 0.743 94 E HN 0.294 nan 8.360 nan 0.000 0.453 95 A N 0.825 123.736 122.820 0.152 0.000 1.902 95 A HA -0.122 4.198 4.320 0.000 0.000 0.217 95 A C 2.470 180.148 177.584 0.157 0.000 1.181 95 A CA 1.179 53.329 52.037 0.188 0.000 0.623 95 A CB -0.666 18.520 19.000 0.311 0.000 0.818 95 A HN 0.280 nan 8.150 nan 0.000 0.443 96 L N -0.684 120.609 121.223 0.116 0.000 2.141 96 L HA -0.126 4.214 4.340 0.000 0.000 0.209 96 L C 2.465 179.496 176.870 0.267 0.000 1.094 96 L CA 0.723 55.623 54.840 0.100 0.000 0.763 96 L CB -0.452 41.682 42.059 0.124 0.000 0.908 96 L HN 0.372 nan 8.230 nan 0.000 0.437 97 L N -0.087 121.301 121.223 0.274 0.000 2.072 97 L HA -0.153 4.187 4.340 0.000 0.000 0.205 97 L C 2.729 179.725 176.870 0.210 0.000 1.079 97 L CA 1.218 56.202 54.840 0.241 0.000 0.752 97 L CB -0.438 41.753 42.059 0.221 0.000 0.906 97 L HN 0.367 nan 8.230 nan 0.000 0.436 98 R N -0.940 119.683 120.500 0.205 0.000 2.276 98 R HA -0.079 4.261 4.340 0.000 0.000 0.196 98 R C 0.390 176.871 176.300 0.302 0.000 0.961 98 R CA -0.129 56.089 56.100 0.198 0.000 1.024 98 R CB -0.251 30.139 30.300 0.149 0.000 0.940 98 R HN 0.047 nan 8.270 nan 0.000 0.480 99 F N 1.637 121.647 119.950 0.101 0.000 3.040 99 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 99 F C -0.719 175.164 175.800 0.137 0.000 0.948 99 F CA 1.543 59.612 58.000 0.115 0.000 1.022 99 F CB -1.096 37.974 39.000 0.115 0.000 1.023 99 F HN 0.546 nan 8.300 nan 0.000 0.742 100 Q N 0.077 119.944 119.800 0.112 0.000 2.503 100 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 100 Q C 0.303 176.378 176.000 0.126 0.000 0.982 100 Q CA -0.187 55.673 55.803 0.096 0.000 0.907 100 Q CB 2.039 30.849 28.738 0.121 0.000 1.467 100 Q HN 1.156 nan 8.270 nan 0.000 0.394 101 G N 2.511 111.384 108.800 0.123 0.000 2.289 101 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 101 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 101 G C -1.161 173.881 174.900 0.236 0.000 1.089 101 G CA 0.411 45.596 45.100 0.142 0.000 0.939 101 G HN 0.451 nan 8.290 nan 0.000 0.499 102 F N 1.537 121.525 119.950 0.063 0.000 2.496 102 F HA 0.683 5.210 4.527 -0.000 0.000 0.341 102 F C -0.370 175.500 175.800 0.116 0.000 1.134 102 F CA -1.603 56.465 58.000 0.112 0.000 0.968 102 F CB 1.657 40.697 39.000 0.066 0.000 1.205 102 F HN 0.221 nan 8.300 nan 0.000 0.436 103 H N 7.348 126.145 119.070 -0.454 0.000 2.596 103 H HA 0.358 4.914 4.556 0.000 0.000 0.240 103 H C -2.808 172.247 175.328 -0.455 0.000 1.406 103 H CA -2.313 53.488 56.048 -0.413 0.000 1.504 103 H CB 0.808 30.466 29.762 -0.174 0.000 1.688 103 H HN 0.392 nan 8.280 nan 0.000 0.546 104 P HA 0.166 nan 4.420 nan 0.000 0.269 104 P C -2.765 174.368 177.300 -0.278 0.000 1.209 104 P CA -1.302 61.531 63.100 -0.446 0.000 0.776 104 P CB 0.546 31.902 31.700 -0.574 0.000 0.876 105 P HA 0.076 nan 4.420 nan 0.000 0.267 105 P C 1.079 178.257 177.300 -0.203 0.000 1.205 105 P CA 1.168 64.150 63.100 -0.198 0.000 0.765 105 P CB -0.047 31.577 31.700 -0.126 0.000 0.828 106 G N 1.763 110.449 108.800 -0.190 0.000 2.184 106 G HA2 -0.162 3.798 3.960 0.000 0.000 0.264 106 G HA3 -0.162 3.798 3.960 0.000 0.000 0.264 106 G C 0.567 175.238 174.900 -0.382 0.000 0.975 106 G CA 0.071 45.055 45.100 -0.193 0.000 0.642 106 G HN 0.891 nan 8.290 nan 0.000 0.536 107 G N -1.062 107.491 108.800 -0.411 0.000 3.119 107 G HA2 0.677 4.638 3.960 0.000 0.000 0.206 107 G HA3 0.677 4.638 3.960 0.000 0.000 0.206 107 G C -0.558 174.160 174.900 -0.303 0.000 1.313 107 G CA -0.330 44.370 45.100 -0.666 0.000 1.010 107 G HN 0.366 nan 8.290 nan 0.000 0.578 108 E N -0.223 119.763 120.200 -0.357 0.000 2.222 108 E HA 0.456 4.806 4.350 0.000 0.000 0.272 108 E C -0.140 176.209 176.600 -0.418 0.000 0.982 108 E CA -0.512 55.711 56.400 -0.294 0.000 0.842 108 E CB 1.778 31.348 29.700 -0.218 0.000 1.144 108 E HN 0.511 nan 8.360 nan 0.000 0.397 109 S N 1.333 116.624 115.700 -0.681 0.000 2.601 109 S HA 0.095 4.565 4.470 0.000 0.000 0.271 109 S C 0.818 175.316 174.600 -0.171 0.000 1.305 109 S CA -0.670 57.152 58.200 -0.630 0.000 1.022 109 S CB 1.027 63.782 63.200 -0.741 0.000 0.940 109 S HN 0.513 nan 8.310 nan 0.000 0.525 110 L N 2.419 123.627 121.223 -0.025 0.000 2.131 110 L HA -0.059 4.281 4.340 0.000 0.000 0.210 110 L C 2.627 179.538 176.870 0.068 0.000 1.092 110 L CA 2.328 57.188 54.840 0.034 0.000 0.759 110 L CB -1.236 40.788 42.059 -0.059 0.000 0.903 110 L HN 1.006 nan 8.230 nan 0.000 0.435 111 S N -1.021 114.691 115.700 0.020 0.000 2.368 111 S HA -0.090 4.380 4.470 0.000 0.000 0.224 111 S C 2.132 176.764 174.600 0.054 0.000 1.029 111 S CA 0.739 58.966 58.200 0.045 0.000 0.988 111 S CB -0.884 62.332 63.200 0.026 0.000 0.838 111 S HN 0.429 nan 8.310 nan 0.000 0.462 112 A N 1.177 124.004 122.820 0.012 0.000 1.930 112 A HA 0.106 4.426 4.320 0.000 0.000 0.217 112 A C 1.943 179.582 177.584 0.092 0.000 1.175 112 A CA 1.333 53.386 52.037 0.028 0.000 0.627 112 A CB -1.048 17.933 19.000 -0.032 0.000 0.815 112 A HN 0.590 nan 8.150 nan 0.000 0.443 113 F N 0.919 120.841 119.950 -0.047 0.000 2.075 113 F HA -0.201 4.326 4.527 0.000 0.000 0.297 113 F C 2.399 178.202 175.800 0.004 0.000 1.113 113 F CA 2.233 60.216 58.000 -0.028 0.000 1.218 113 F CB -0.598 38.359 39.000 -0.072 0.000 0.984 113 F HN 0.313 nan 8.300 nan 0.000 0.472 114 Q N -0.151 119.570 119.800 -0.132 0.000 2.124 114 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 114 Q C 2.261 178.284 176.000 0.039 0.000 0.977 114 Q CA 1.505 57.233 55.803 -0.126 0.000 0.850 114 Q CB -0.493 28.395 28.738 0.250 0.000 0.901 114 Q HN 0.507 nan 8.270 nan 0.000 0.429 115 E N 1.649 121.896 120.200 0.078 0.000 2.058 115 E HA -0.239 4.111 4.350 0.000 0.000 0.194 115 E C 1.958 178.591 176.600 0.055 0.000 0.997 115 E CA 1.289 57.754 56.400 0.108 0.000 0.801 115 E CB -0.034 29.715 29.700 0.082 0.000 0.746 115 E HN 0.245 nan 8.360 nan 0.000 0.450 116 R N 0.150 120.643 120.500 -0.012 0.000 2.073 116 R HA -0.114 4.226 4.340 0.000 0.000 0.234 116 R C 2.464 178.705 176.300 -0.098 0.000 1.134 116 R CA 1.782 57.872 56.100 -0.017 0.000 0.952 116 R CB -0.362 29.948 30.300 0.017 0.000 0.850 116 R HN 0.055 nan 8.270 nan 0.000 0.433 117 V N 0.560 120.277 119.914 -0.327 0.000 2.261 117 V HA -0.209 3.911 4.120 0.000 0.000 0.246 117 V C 2.077 177.934 176.094 -0.395 0.000 1.047 117 V CA 1.849 63.856 62.300 -0.488 0.000 1.015 117 V CB -0.591 30.674 31.823 -0.930 0.000 0.642 117 V HN 0.258 nan 8.190 nan 0.000 0.446 118 F N 0.146 120.042 119.950 -0.090 0.000 2.293 118 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 118 F C 2.482 178.279 175.800 -0.003 0.000 1.086 118 F CA 1.390 59.370 58.000 -0.032 0.000 1.375 118 F CB -0.570 38.456 39.000 0.043 0.000 1.045 118 F HN 0.000 nan 8.300 nan 0.000 0.516 119 R N -0.250 120.334 120.500 0.140 0.000 2.075 119 R HA -0.202 4.138 4.340 0.000 0.000 0.232 119 R C 2.313 178.633 176.300 0.032 0.000 1.126 119 R CA 1.502 57.658 56.100 0.094 0.000 0.963 119 R CB -0.676 29.677 30.300 0.088 0.000 0.858 119 R HN 0.285 nan 8.270 nan 0.000 0.435 120 F N 1.283 121.161 119.950 -0.120 0.000 2.102 120 F HA -0.147 4.380 4.527 0.000 0.000 0.298 120 F C 1.769 177.402 175.800 -0.277 0.000 1.105 120 F CA 1.482 59.353 58.000 -0.214 0.000 1.239 120 F CB -0.243 38.603 39.000 -0.256 0.000 0.991 120 F HN -0.023 nan 8.300 nan 0.000 0.474 121 L N 0.051 121.128 121.223 -0.243 0.000 2.046 121 L HA -0.193 4.147 4.340 0.000 0.000 0.208 121 L C 2.385 179.090 176.870 -0.275 0.000 1.077 121 L CA 1.256 55.850 54.840 -0.411 0.000 0.747 121 L CB -0.813 40.930 42.059 -0.526 0.000 0.896 121 L HN 0.104 nan 8.230 nan 0.000 0.432 122 E N 0.222 120.390 120.200 -0.053 0.000 2.268 122 E HA -0.106 4.244 4.350 0.000 0.000 0.195 122 E C 2.124 178.675 176.600 -0.083 0.000 0.995 122 E CA 1.073 57.501 56.400 0.047 0.000 0.836 122 E CB -0.364 29.402 29.700 0.111 0.000 0.763 122 E HN 0.489 nan 8.360 nan 0.000 0.491 123 G N 0.577 109.243 108.800 -0.224 0.000 2.623 123 G HA2 0.003 3.963 3.960 0.000 0.000 0.214 123 G HA3 0.003 3.963 3.960 0.000 0.000 0.214 123 G C 0.775 175.467 174.900 -0.347 0.000 1.138 123 G CA -0.280 44.665 45.100 -0.259 0.000 0.794 123 G HN 0.125 nan 8.290 nan 0.000 0.535 124 L N 0.403 121.340 121.223 -0.476 0.000 2.490 124 L HA 0.154 4.494 4.340 0.000 0.000 0.274 124 L C 1.142 177.892 176.870 -0.199 0.000 1.201 124 L CA 0.264 54.831 54.840 -0.454 0.000 0.869 124 L CB 0.922 42.673 42.059 -0.513 0.000 1.123 124 L HN 0.074 nan 8.230 nan 0.000 0.484 125 K N 2.393 122.717 120.400 -0.127 0.000 2.413 125 K HA 0.474 4.794 4.320 0.000 0.000 0.204 125 K C -0.285 176.318 176.600 0.005 0.000 1.041 125 K CA -0.097 56.167 56.287 -0.039 0.000 1.082 125 K CB 1.057 33.547 32.500 -0.016 0.000 0.871 125 K HN 0.685 nan 8.250 nan 0.000 0.535 126 A N 1.401 124.229 122.820 0.013 0.000 2.586 126 A HA 0.485 4.805 4.320 0.000 0.000 0.291 126 A C -3.016 174.611 177.584 0.072 0.000 1.062 126 A CA -1.270 50.801 52.037 0.056 0.000 0.666 126 A CB 0.795 19.845 19.000 0.083 0.000 1.281 126 A HN -0.170 nan 8.150 nan 0.000 0.421 127 P HA 0.446 nan 4.420 nan 0.000 0.268 127 P C -0.247 177.152 177.300 0.166 0.000 1.208 127 P CA 0.748 63.923 63.100 0.125 0.000 0.777 127 P CB 0.825 32.608 31.700 0.138 0.000 0.875 128 A N 1.355 124.287 122.820 0.187 0.000 2.610 128 A HA 0.591 4.911 4.320 0.000 0.000 0.291 128 A C -1.545 176.164 177.584 0.209 0.000 1.086 128 A CA -0.492 51.691 52.037 0.243 0.000 0.677 128 A CB 0.991 20.185 19.000 0.324 0.000 1.278 128 A HN 0.253 nan 8.150 nan 0.000 0.414 129 V N 1.241 121.242 119.914 0.145 0.000 2.417 129 V HA 0.491 4.611 4.120 0.000 0.000 0.291 129 V C -0.653 175.375 176.094 -0.110 0.000 1.024 129 V CA -0.222 62.028 62.300 -0.084 0.000 0.861 129 V CB 1.098 32.675 31.823 -0.411 0.000 0.985 129 V HN 0.630 nan 8.190 nan 0.000 0.436 130 L N 5.413 126.518 121.223 -0.197 0.000 2.294 130 L HA 0.550 4.890 4.340 0.000 0.000 0.283 130 L C -0.933 175.740 176.870 -0.329 0.000 1.015 130 L CA -0.269 54.503 54.840 -0.114 0.000 0.831 130 L CB 1.138 43.175 42.059 -0.037 0.000 1.217 130 L HN 0.445 nan 8.230 nan 0.000 0.420 131 F N 2.102 122.027 119.950 -0.041 0.000 2.413 131 F HA 0.454 4.981 4.527 0.000 0.000 0.359 131 F C 0.834 176.581 175.800 -0.088 0.000 1.122 131 F CA 0.199 58.152 58.000 -0.079 0.000 1.160 131 F CB 1.426 40.373 39.000 -0.089 0.000 1.146 131 F HN 0.470 nan 8.300 nan 0.000 0.514 132 T N 2.039 116.580 114.554 -0.023 0.000 2.565 132 T HA 0.438 4.788 4.350 0.000 0.000 0.253 132 T C -1.049 173.511 174.700 -0.234 0.000 0.868 132 T CA -0.476 61.578 62.100 -0.077 0.000 1.213 132 T CB 0.731 69.604 68.868 0.008 0.000 1.518 132 T HN 0.509 nan 8.240 nan 0.000 0.474 133 H N -1.242 117.904 119.070 0.127 0.000 2.834 133 H HA 0.398 4.954 4.556 -0.000 0.000 0.369 133 H C 1.279 176.639 175.328 0.052 0.000 1.174 133 H CA -0.237 55.887 56.048 0.127 0.000 1.165 133 H CB 1.521 31.427 29.762 0.240 0.000 1.820 133 H HN 0.823 nan 8.280 nan 0.000 0.558 134 G N 0.380 109.259 108.800 0.132 0.000 2.476 134 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 134 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 134 G C 1.597 176.583 174.900 0.142 0.000 1.164 134 G CA 0.996 46.142 45.100 0.077 0.000 0.768 134 G HN 0.671 nan 8.290 nan 0.000 0.560 135 G N -0.002 108.931 108.800 0.222 0.000 2.432 135 G HA2 -0.074 3.886 3.960 0.000 0.000 0.219 135 G HA3 -0.074 3.886 3.960 0.000 0.000 0.219 135 G C 1.745 176.940 174.900 0.491 0.000 1.135 135 G CA 1.171 46.459 45.100 0.313 0.000 0.767 135 G HN 0.360 nan 8.290 nan 0.000 0.550 136 V N 0.472 120.642 119.914 0.426 0.000 2.323 136 V HA -0.130 3.990 4.120 0.000 0.000 0.244 136 V C 2.988 179.110 176.094 0.047 0.000 1.041 136 V CA 1.299 63.732 62.300 0.222 0.000 1.025 136 V CB -0.288 31.619 31.823 0.141 0.000 0.656 136 V HN 0.237 nan 8.190 nan 0.000 0.451 137 V N 0.198 120.140 119.914 0.046 0.000 2.343 137 V HA -0.279 3.841 4.120 0.000 0.000 0.247 137 V C 2.567 178.651 176.094 -0.016 0.000 1.051 137 V CA 2.432 64.722 62.300 -0.017 0.000 1.036 137 V CB -0.815 30.993 31.823 -0.026 0.000 0.654 137 V HN 0.495 nan 8.190 nan 0.000 0.451 138 R N 0.207 120.709 120.500 0.004 0.000 2.081 138 R HA -0.161 4.179 4.340 0.000 0.000 0.235 138 R C 2.324 178.537 176.300 -0.144 0.000 1.131 138 R CA 1.652 57.695 56.100 -0.094 0.000 0.960 138 R CB -0.450 29.779 30.300 -0.118 0.000 0.856 138 R HN 0.483 nan 8.270 nan 0.000 0.436 139 A N 0.210 123.048 122.820 0.030 0.000 1.902 139 A HA -0.115 4.205 4.320 0.000 0.000 0.217 139 A C 2.249 179.967 177.584 0.224 0.000 1.181 139 A CA 1.675 53.812 52.037 0.167 0.000 0.623 139 A CB -0.525 18.601 19.000 0.210 0.000 0.818 139 A HN 0.237 nan 8.150 nan 0.000 0.443 140 V N -0.015 119.952 119.914 0.087 0.000 2.307 140 V HA -0.228 3.892 4.120 0.000 0.000 0.245 140 V C 2.560 178.780 176.094 0.211 0.000 1.045 140 V CA 1.840 64.248 62.300 0.180 0.000 1.024 140 V CB -0.758 31.034 31.823 -0.051 0.000 0.651 140 V HN 0.559 nan 8.190 nan 0.000 0.449 141 L N -0.536 120.732 121.223 0.074 0.000 2.046 141 L HA -0.183 4.157 4.340 0.000 0.000 0.208 141 L C 2.806 179.697 176.870 0.035 0.000 1.077 141 L CA 1.699 56.562 54.840 0.039 0.000 0.747 141 L CB -0.571 41.473 42.059 -0.025 0.000 0.896 141 L HN 0.234 nan 8.230 nan 0.000 0.432 142 R N -0.203 120.295 120.500 -0.003 0.000 2.096 142 R HA -0.127 4.213 4.340 0.000 0.000 0.235 142 R C 2.360 178.695 176.300 0.060 0.000 1.127 142 R CA 1.220 57.308 56.100 -0.020 0.000 0.968 142 R CB -0.449 29.772 30.300 -0.131 0.000 0.861 142 R HN 0.351 nan 8.270 nan 0.000 0.440 143 A N 0.875 123.790 122.820 0.159 0.000 2.019 143 A HA -0.072 4.248 4.320 0.000 0.000 0.219 143 A C 1.847 179.468 177.584 0.061 0.000 1.164 143 A CA 1.025 53.143 52.037 0.136 0.000 0.644 143 A CB -0.218 18.959 19.000 0.294 0.000 0.805 143 A HN 0.198 nan 8.150 nan 0.000 0.449 144 L N -1.316 119.960 121.223 0.089 0.000 2.628 144 L HA 0.261 4.601 4.340 0.000 0.000 0.229 144 L C 1.456 178.323 176.870 -0.006 0.000 1.137 144 L CA 0.420 55.275 54.840 0.024 0.000 0.909 144 L CB -0.097 42.001 42.059 0.064 0.000 1.137 144 L HN 0.531 nan 8.230 nan 0.000 0.470 145 G N 0.055 108.854 108.800 -0.002 0.000 2.137 145 G HA2 -0.197 3.763 3.960 0.000 0.000 0.237 145 G HA3 -0.197 3.763 3.960 0.000 0.000 0.237 145 G C 0.030 174.921 174.900 -0.015 0.000 1.002 145 G CA -0.115 44.977 45.100 -0.013 0.000 0.702 145 G HN 0.367 nan 8.290 nan 0.000 0.515 146 E N -0.084 120.107 120.200 -0.015 0.000 2.281 146 E HA 0.425 4.775 4.350 0.000 0.000 0.262 146 E C -0.648 175.928 176.600 -0.039 0.000 0.933 146 E CA -0.918 55.467 56.400 -0.024 0.000 0.809 146 E CB 1.393 31.080 29.700 -0.023 0.000 1.242 146 E HN 0.214 nan 8.360 nan 0.000 0.418 147 D N -0.333 120.042 120.400 -0.042 0.000 2.417 147 D HA 0.142 4.782 4.640 0.000 0.000 0.250 147 D C 0.796 177.055 176.300 -0.069 0.000 1.166 147 D CA 0.180 54.147 54.000 -0.055 0.000 0.881 147 D CB 0.665 41.439 40.800 -0.043 0.000 1.164 147 D HN 0.532 nan 8.370 nan 0.000 0.467 148 G N 3.533 112.270 108.800 -0.104 0.000 3.233 148 G HA2 0.130 4.090 3.960 0.000 0.000 0.227 148 G HA3 0.130 4.090 3.960 0.000 0.000 0.227 148 G C 0.356 175.202 174.900 -0.090 0.000 1.175 148 G CA -0.288 44.747 45.100 -0.109 0.000 0.781 148 G HN 0.458 nan 8.290 nan 0.000 0.542 149 L N 1.657 122.832 121.223 -0.079 0.000 2.290 149 L HA 0.535 4.875 4.340 0.000 0.000 0.284 149 L C -0.048 176.787 176.870 -0.057 0.000 1.078 149 L CA -0.787 54.011 54.840 -0.070 0.000 0.815 149 L CB 1.446 43.460 42.059 -0.075 0.000 1.162 149 L HN -0.015 nan 8.230 nan 0.000 0.435 150 V N 1.708 121.589 119.914 -0.054 0.000 2.925 150 V HA 0.671 4.791 4.120 0.000 0.000 0.311 150 V C -2.683 173.383 176.094 -0.048 0.000 1.104 150 V CA -2.324 59.949 62.300 -0.046 0.000 0.954 150 V CB 1.771 33.567 31.823 -0.044 0.000 1.022 150 V HN 0.472 nan 8.190 nan 0.000 0.427 151 P HA 0.423 nan 4.420 nan 0.000 0.272 151 P C -2.804 174.471 177.300 -0.041 0.000 1.223 151 P CA -1.315 61.765 63.100 -0.033 0.000 0.784 151 P CB -0.168 31.522 31.700 -0.017 0.000 0.923 152 P HA 0.091 nan 4.420 nan 0.000 0.268 152 P C 0.850 178.141 177.300 -0.016 0.000 1.205 152 P CA 1.037 64.102 63.100 -0.058 0.000 0.771 152 P CB 0.175 31.865 31.700 -0.018 0.000 0.858 153 G N 1.262 110.056 108.800 -0.010 0.000 2.162 153 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 153 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 153 G C 0.315 175.236 174.900 0.036 0.000 0.976 153 G CA 0.404 45.526 45.100 0.036 0.000 0.655 153 G HN 0.805 nan 8.290 nan 0.000 0.533 154 S N -0.884 114.824 115.700 0.013 0.000 2.739 154 S HA 0.989 5.459 4.470 0.000 0.000 0.306 154 S C -0.005 174.610 174.600 0.025 0.000 1.115 154 S CA 0.436 58.652 58.200 0.026 0.000 0.985 154 S CB 2.687 65.894 63.200 0.011 0.000 1.133 154 S HN 2.006 nan 8.310 nan 0.000 0.541 155 A N -0.100 122.753 122.820 0.055 0.000 2.566 155 A HA 0.835 5.155 4.320 0.000 0.000 0.292 155 A C -0.799 176.801 177.584 0.028 0.000 1.112 155 A CA -0.436 51.641 52.037 0.067 0.000 0.707 155 A CB 1.408 20.524 19.000 0.192 0.000 1.302 155 A HN 2.059 nan 8.150 nan 0.000 0.409 156 V N -2.058 117.823 119.914 -0.055 0.000 2.733 156 V HA 0.899 5.019 4.120 0.000 0.000 0.306 156 V C -0.142 175.716 176.094 -0.393 0.000 1.084 156 V CA -0.276 61.915 62.300 -0.182 0.000 0.905 156 V CB 0.957 32.703 31.823 -0.128 0.000 1.010 156 V HN 2.063 nan 8.190 nan 0.000 0.424 157 A N 4.401 126.791 122.820 -0.716 0.000 2.305 157 A HA 0.958 5.278 4.320 0.000 0.000 0.322 157 A C -0.073 177.205 177.584 -0.509 0.000 1.187 157 A CA -0.146 51.253 52.037 -1.063 0.000 0.825 157 A CB 1.405 19.266 19.000 -1.898 0.000 1.164 157 A HN 2.321 nan 8.150 nan 0.000 0.498 158 V N -0.301 119.408 119.914 -0.341 0.000 2.962 158 V HA 0.692 4.812 4.120 0.000 0.000 0.313 158 V C -0.929 175.142 176.094 -0.038 0.000 1.099 158 V CA -0.852 61.377 62.300 -0.118 0.000 0.971 158 V CB 2.092 33.935 31.823 0.033 0.000 1.028 158 V HN 0.752 nan 8.190 nan 0.000 0.430 159 D N 4.029 124.432 120.400 0.005 0.000 2.485 159 D HA 0.156 4.796 4.640 0.000 0.000 0.221 159 D C -0.368 175.982 176.300 0.083 0.000 1.112 159 D CA -0.444 53.574 54.000 0.030 0.000 0.911 159 D CB 0.410 41.203 40.800 -0.012 0.000 1.019 159 D HN 0.773 nan 8.370 nan 0.000 0.516 160 W N 5.766 127.034 121.300 -0.054 0.000 2.253 160 W HA 0.227 4.887 4.660 0.000 0.000 0.322 160 W C -2.094 174.405 176.519 -0.034 0.000 1.342 160 W CA -1.602 55.720 57.345 -0.038 0.000 1.218 160 W CB 1.435 30.876 29.460 -0.032 0.000 1.205 160 W HN 0.358 nan 8.180 nan 0.000 0.551 161 P HA 0.252 nan 4.420 nan 0.000 0.253 161 P C 0.186 177.100 177.300 -0.644 0.000 1.863 161 P CA -0.047 62.205 63.100 -1.413 0.000 1.145 161 P CB 0.400 30.966 31.700 -1.889 0.000 1.666 162 R N 0.979 121.287 120.500 -0.321 0.000 2.062 162 R HA 0.210 4.550 4.340 0.000 0.000 0.218 162 R C 1.089 177.313 176.300 -0.127 0.000 1.161 162 R CA 0.692 56.674 56.100 -0.198 0.000 0.994 162 R CB 0.066 30.287 30.300 -0.131 0.000 0.888 162 R HN 0.273 nan 8.270 nan 0.000 0.442 163 R N -0.824 119.632 120.500 -0.074 0.000 2.741 163 R HA 0.373 4.713 4.340 0.000 0.000 0.274 163 R C -1.297 174.987 176.300 -0.027 0.000 1.029 163 R CA -0.876 55.197 56.100 -0.046 0.000 0.880 163 R CB 1.046 31.316 30.300 -0.051 0.000 1.264 163 R HN -0.187 nan 8.270 nan 0.000 0.465 164 V N 2.213 122.106 119.914 -0.036 0.000 2.583 164 V HA 0.137 4.257 4.120 0.000 0.000 0.287 164 V C 1.217 177.260 176.094 -0.084 0.000 1.051 164 V CA -0.234 62.029 62.300 -0.062 0.000 1.010 164 V CB 1.198 32.986 31.823 -0.059 0.000 0.988 164 V HN 0.625 nan 8.190 nan 0.000 0.478 165 L N 4.685 125.827 121.223 -0.135 0.000 2.200 165 L HA 0.333 4.674 4.340 0.000 0.000 0.200 165 L C 0.389 177.182 176.870 -0.128 0.000 1.072 165 L CA 0.896 55.657 54.840 -0.132 0.000 0.787 165 L CB 0.487 42.439 42.059 -0.178 0.000 0.957 165 L HN 0.497 nan 8.230 nan 0.000 0.459 166 V N -0.714 119.087 119.914 -0.188 0.000 3.177 166 V HA 0.362 4.482 4.120 0.000 0.000 0.287 166 V C -1.568 174.434 176.094 -0.153 0.000 1.465 166 V CA -0.775 61.446 62.300 -0.131 0.000 1.020 166 V CB 2.502 34.278 31.823 -0.078 0.000 1.152 166 V HN 0.110 nan 8.190 nan 0.000 0.448 167 R N 3.109 123.567 120.500 -0.071 0.000 2.514 167 R HA 0.696 5.036 4.340 0.000 0.000 0.301 167 R C -1.527 174.782 176.300 0.015 0.000 0.962 167 R CA -0.804 55.268 56.100 -0.046 0.000 0.882 167 R CB 2.069 32.348 30.300 -0.035 0.000 1.143 167 R HN 0.484 nan 8.270 nan 0.000 0.452 168 L N 2.312 123.568 121.223 0.054 0.000 2.353 168 L HA 0.529 4.869 4.340 0.000 0.000 0.270 168 L C -1.198 175.713 176.870 0.068 0.000 1.003 168 L CA -0.155 54.745 54.840 0.100 0.000 0.862 168 L CB 1.481 43.665 42.059 0.209 0.000 1.221 168 L HN 0.770 nan 8.230 nan 0.000 0.430 169 A N 6.181 129.029 122.820 0.046 0.000 2.311 169 A HA 0.763 5.083 4.320 0.000 0.000 0.306 169 A C -0.835 176.769 177.584 0.033 0.000 1.189 169 A CA -0.542 51.514 52.037 0.032 0.000 0.791 169 A CB 0.605 19.615 19.000 0.016 0.000 1.172 169 A HN 0.691 nan 8.150 nan 0.000 0.481 170 L N 0.000 121.244 121.223 0.035 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.860 54.840 0.033 0.000 0.813 170 L CB 0.000 42.082 42.059 0.038 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502