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 1v7q_1_A 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 PRRVLVRLA 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 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 E N 4.781 125.042 120.200 0.102 0.000 2.265 2 E HA 0.502 4.855 4.350 0.003 0.000 0.272 2 E C -1.512 175.165 176.600 0.128 0.000 1.067 2 E CA 0.059 56.517 56.400 0.096 0.000 0.900 2 E CB 0.561 30.345 29.700 0.139 0.000 1.017 2 E HN 0.755 nan 8.360 nan 0.000 0.431 3 L N 5.083 126.338 121.223 0.053 0.000 2.410 3 L HA 0.432 4.774 4.340 0.003 0.000 0.270 3 L C -1.139 175.711 176.870 -0.034 0.000 0.983 3 L CA -0.990 53.897 54.840 0.077 0.000 0.822 3 L CB 1.376 43.448 42.059 0.022 0.000 1.285 3 L HN 0.591 nan 8.230 nan 0.000 0.409 4 W N 4.376 125.648 121.300 -0.046 0.000 2.349 4 W HA 0.582 5.243 4.660 0.002 0.000 0.309 4 W C -0.677 175.745 176.519 -0.162 0.000 1.083 4 W CA -0.223 57.063 57.345 -0.098 0.000 1.224 4 W CB 1.183 30.566 29.460 -0.128 0.000 1.256 4 W HN 0.176 nan 8.180 nan 0.000 0.461 5 L N 4.960 126.174 121.223 -0.015 0.000 2.280 5 L HA 0.531 4.873 4.340 0.003 0.000 0.287 5 L C -0.354 176.464 176.870 -0.087 0.000 1.023 5 L CA -1.074 53.722 54.840 -0.074 0.000 0.819 5 L CB 0.668 42.679 42.059 -0.080 0.000 1.212 5 L HN -0.006 nan 8.230 nan 0.000 0.420 6 V N 3.845 123.647 119.914 -0.186 0.000 2.347 6 V HA 0.357 4.479 4.120 0.003 0.000 0.280 6 V C 0.287 176.320 176.094 -0.100 0.000 1.021 6 V CA -0.596 61.599 62.300 -0.176 0.000 0.847 6 V CB 1.608 33.174 31.823 -0.428 0.000 0.990 6 V HN 0.703 nan 8.190 nan 0.000 0.444 7 R N 3.752 124.208 120.500 -0.073 0.000 2.298 7 R HA 0.310 4.652 4.340 0.003 0.000 0.310 7 R C 0.256 176.492 176.300 -0.108 0.000 1.068 7 R CA -0.597 55.426 56.100 -0.129 0.000 0.957 7 R CB 0.491 30.710 30.300 -0.135 0.000 1.003 7 R HN 0.978 nan 8.270 nan 0.000 0.454 8 H N 1.815 120.877 119.070 -0.013 0.000 2.836 8 H HA 0.246 4.804 4.556 0.004 0.000 0.368 8 H C 0.647 175.997 175.328 0.037 0.000 1.164 8 H CA -0.032 56.026 56.048 0.016 0.000 1.425 8 H CB 0.305 30.044 29.762 -0.038 0.000 1.414 8 H HN 0.721 nan 8.280 nan 0.000 0.614 9 G N 0.069 109.011 108.800 0.237 0.000 2.583 9 G HA2 0.053 4.015 3.960 0.003 0.000 0.275 9 G HA3 0.053 4.015 3.960 0.003 0.000 0.275 9 G C -0.465 174.575 174.900 0.233 0.000 1.342 9 G CA -0.443 44.757 45.100 0.165 0.000 1.030 9 G HN 0.951 nan 8.290 nan 0.000 0.520 10 E N -0.884 119.397 120.200 0.135 0.000 2.413 10 E HA 0.282 4.634 4.350 0.003 0.000 0.263 10 E C 0.263 176.934 176.600 0.117 0.000 1.015 10 E CA 0.083 56.559 56.400 0.125 0.000 0.916 10 E CB 0.333 30.079 29.700 0.078 0.000 0.947 10 E HN 0.510 nan 8.360 nan 0.000 0.440 11 T N 1.280 115.908 114.554 0.123 0.000 2.926 11 T HA 0.203 4.555 4.350 0.003 0.000 0.289 11 T C 0.816 175.560 174.700 0.073 0.000 1.054 11 T CA -0.913 61.219 62.100 0.053 0.000 1.015 11 T CB 1.159 70.037 68.868 0.016 0.000 1.167 11 T HN 0.464 nan 8.240 nan 0.000 0.526 12 L N 0.066 121.305 121.223 0.027 0.000 2.042 12 L HA 0.069 4.411 4.340 0.003 0.000 0.210 12 L C 1.880 178.917 176.870 0.278 0.000 1.076 12 L CA 1.902 56.807 54.840 0.109 0.000 0.749 12 L CB -0.939 41.169 42.059 0.081 0.000 0.893 12 L HN 0.775 nan 8.230 nan 0.000 0.432 13 W N -0.095 121.233 121.300 0.047 0.000 2.425 13 W HA -0.055 4.607 4.660 0.003 0.000 0.277 13 W C 2.438 178.977 176.519 0.034 0.000 1.231 13 W CA 0.522 57.891 57.345 0.040 0.000 1.248 13 W CB -1.282 28.207 29.460 0.049 0.000 1.117 13 W HN 0.288 nan 8.180 nan 0.000 0.568 14 N N 0.568 119.429 118.700 0.269 0.000 2.309 14 N HA -0.131 4.611 4.740 0.003 0.000 0.182 14 N C 1.733 177.300 175.510 0.096 0.000 1.018 14 N CA 1.423 54.570 53.050 0.162 0.000 0.876 14 N CB -0.272 38.310 38.487 0.158 0.000 0.972 14 N HN 0.426 nan 8.380 nan 0.000 0.434 15 R N 0.493 121.058 120.500 0.109 0.000 2.290 15 R HA 0.198 4.540 4.340 0.003 0.000 0.197 15 R C 0.463 176.802 176.300 0.064 0.000 0.913 15 R CA 0.387 56.529 56.100 0.070 0.000 1.040 15 R CB 0.101 30.442 30.300 0.068 0.000 0.992 15 R HN 0.075 nan 8.270 nan 0.000 0.500 16 E N 1.142 121.396 120.200 0.091 0.000 2.569 16 E HA 0.145 4.497 4.350 0.003 0.000 0.205 16 E C -0.196 176.415 176.600 0.018 0.000 1.006 16 E CA 0.029 56.466 56.400 0.062 0.000 0.985 16 E CB 1.214 30.970 29.700 0.093 0.000 1.060 16 E HN 0.545 nan 8.360 nan 0.000 0.460 17 G N 2.707 111.508 108.800 0.002 0.000 2.350 17 G HA2 -0.329 3.633 3.960 0.003 0.000 0.298 17 G HA3 -0.329 3.633 3.960 0.003 0.000 0.298 17 G C -0.149 174.728 174.900 -0.038 0.000 1.037 17 G CA 0.374 45.455 45.100 -0.032 0.000 1.074 17 G HN 0.164 nan 8.290 nan 0.000 0.511 18 R N -0.859 119.593 120.500 -0.080 0.000 2.621 18 R HA 0.501 4.843 4.340 0.003 0.000 0.292 18 R C 0.579 176.794 176.300 -0.141 0.000 0.969 18 R CA -1.083 54.877 56.100 -0.234 0.000 0.887 18 R CB 1.430 31.320 30.300 -0.683 0.000 1.180 18 R HN 0.219 nan 8.270 nan 0.000 0.450 19 L N 3.837 124.919 121.223 -0.236 0.000 2.513 19 L HA 0.101 4.443 4.340 0.003 0.000 0.272 19 L C -0.362 176.499 176.870 -0.014 0.000 1.187 19 L CA -0.023 54.602 54.840 -0.360 0.000 0.895 19 L CB 0.154 41.688 42.059 -0.875 0.000 1.147 19 L HN 0.306 nan 8.230 nan 0.000 0.483 20 L N 3.794 125.188 121.223 0.285 0.000 2.372 20 L HA 0.627 4.969 4.340 0.003 0.000 0.273 20 L C 0.133 177.389 176.870 0.644 0.000 0.989 20 L CA 0.294 55.483 54.840 0.582 0.000 0.841 20 L CB 1.280 43.656 42.059 0.529 0.000 1.225 20 L HN 0.551 nan 8.230 nan 0.000 0.414 21 G N 2.999 112.201 108.800 0.670 0.000 2.487 21 G HA2 0.042 4.004 3.960 0.003 0.000 0.212 21 G HA3 0.042 4.004 3.960 0.003 0.000 0.212 21 G C -0.061 175.087 174.900 0.412 0.000 1.988 21 G CA 0.113 45.476 45.100 0.438 0.000 0.724 21 G HN 0.577 nan 8.290 nan 0.000 0.755 22 W N 2.280 123.640 121.300 0.101 0.000 3.197 22 W HA 0.366 5.028 4.660 0.003 0.000 0.274 22 W C 0.666 177.182 176.519 -0.006 0.000 1.297 22 W CA -0.587 56.732 57.345 -0.043 0.000 1.662 22 W CB -0.826 28.491 29.460 -0.239 0.000 1.106 22 W HN -0.041 nan 8.180 nan 0.000 0.663 23 T N 1.581 116.313 114.554 0.296 0.000 2.867 23 T HA -0.097 4.255 4.350 0.003 0.000 0.297 23 T C 0.182 174.890 174.700 0.012 0.000 0.989 23 T CA 0.299 62.488 62.100 0.148 0.000 1.159 23 T CB 0.695 69.661 68.868 0.164 0.000 0.928 23 T HN -0.176 nan 8.240 nan 0.000 0.538 24 D N 3.781 124.157 120.400 -0.040 0.000 2.994 24 D HA 0.171 4.813 4.640 0.003 0.000 0.240 24 D C 0.164 176.378 176.300 -0.143 0.000 1.195 24 D CA -0.120 53.829 54.000 -0.084 0.000 0.957 24 D CB -0.441 40.315 40.800 -0.074 0.000 1.105 24 D HN 0.455 nan 8.370 nan 0.000 0.477 25 L N 2.104 123.198 121.223 -0.214 0.000 2.439 25 L HA 0.297 4.639 4.340 0.003 0.000 0.269 25 L C -1.668 175.084 176.870 -0.197 0.000 1.179 25 L CA -1.352 53.321 54.840 -0.279 0.000 0.828 25 L CB 0.842 42.621 42.059 -0.467 0.000 1.106 25 L HN 0.097 nan 8.230 nan 0.000 0.467 26 P HA 0.244 nan 4.420 nan 0.000 0.281 26 P C -0.803 176.435 177.300 -0.103 0.000 1.264 26 P CA -0.667 62.360 63.100 -0.121 0.000 0.824 26 P CB 1.145 32.788 31.700 -0.095 0.000 1.092 27 L N 0.739 121.918 121.223 -0.074 0.000 2.452 27 L HA 0.194 4.536 4.340 0.003 0.000 0.267 27 L C 1.671 178.529 176.870 -0.021 0.000 1.188 27 L CA -0.147 54.675 54.840 -0.032 0.000 0.821 27 L CB 0.101 42.153 42.059 -0.011 0.000 1.102 27 L HN 0.513 nan 8.230 nan 0.000 0.470 28 T N -1.107 113.449 114.554 0.003 0.000 2.770 28 T HA 0.324 4.676 4.350 0.003 0.000 0.281 28 T C 1.165 175.870 174.700 0.008 0.000 0.981 28 T CA -0.170 61.933 62.100 0.005 0.000 0.955 28 T CB 1.138 70.019 68.868 0.021 0.000 1.060 28 T HN 0.626 nan 8.240 nan 0.000 0.531 29 A N -0.003 122.822 122.820 0.008 0.000 1.902 29 A HA -0.064 4.258 4.320 0.003 0.000 0.217 29 A C 2.266 179.859 177.584 0.015 0.000 1.181 29 A CA 1.971 54.012 52.037 0.008 0.000 0.623 29 A CB -1.192 17.812 19.000 0.007 0.000 0.818 29 A HN 0.942 nan 8.150 nan 0.000 0.443 30 E N 0.136 120.349 120.200 0.021 0.000 2.106 30 E HA -0.021 4.331 4.350 0.003 0.000 0.192 30 E C 1.965 178.585 176.600 0.034 0.000 0.984 30 E CA 1.396 57.812 56.400 0.027 0.000 0.806 30 E CB -0.836 28.881 29.700 0.029 0.000 0.750 30 E HN 0.392 nan 8.360 nan 0.000 0.458 31 G N 0.622 109.446 108.800 0.039 0.000 2.442 31 G HA2 -0.281 3.681 3.960 0.003 0.000 0.219 31 G HA3 -0.281 3.681 3.960 0.003 0.000 0.219 31 G C 1.406 176.333 174.900 0.046 0.000 1.141 31 G CA 0.865 45.998 45.100 0.054 0.000 0.763 31 G HN 0.337 nan 8.290 nan 0.000 0.554 32 E N 0.603 120.819 120.200 0.027 0.000 2.106 32 E HA -0.026 4.326 4.350 0.003 0.000 0.192 32 E C 2.951 179.565 176.600 0.024 0.000 0.984 32 E CA 0.715 57.126 56.400 0.018 0.000 0.806 32 E CB -0.179 29.523 29.700 0.004 0.000 0.750 32 E HN 0.414 nan 8.360 nan 0.000 0.458 33 A N 1.551 124.386 122.820 0.025 0.000 1.933 33 A HA -0.242 4.080 4.320 0.003 0.000 0.218 33 A C 2.074 179.679 177.584 0.036 0.000 1.175 33 A CA 1.340 53.392 52.037 0.026 0.000 0.628 33 A CB -0.419 18.595 19.000 0.023 0.000 0.814 33 A HN 0.184 nan 8.150 nan 0.000 0.444 34 Q N -0.580 119.246 119.800 0.043 0.000 2.119 34 Q HA -0.068 4.274 4.340 0.003 0.000 0.201 34 Q C 2.402 178.443 176.000 0.068 0.000 0.972 34 Q CA 1.306 57.141 55.803 0.053 0.000 0.847 34 Q CB -0.387 28.385 28.738 0.057 0.000 0.903 34 Q HN 0.682 nan 8.270 nan 0.000 0.433 35 A N 1.404 124.265 122.820 0.070 0.000 1.898 35 A HA -0.175 4.147 4.320 0.003 0.000 0.216 35 A C 2.008 179.639 177.584 0.078 0.000 1.181 35 A CA 1.188 53.276 52.037 0.085 0.000 0.620 35 A CB -0.354 18.681 19.000 0.058 0.000 0.819 35 A HN 0.191 nan 8.150 nan 0.000 0.442 36 R N -0.697 119.833 120.500 0.050 0.000 2.120 36 R HA -0.046 4.297 4.340 0.003 0.000 0.234 36 R C 2.182 178.511 176.300 0.049 0.000 1.123 36 R CA 1.214 57.338 56.100 0.041 0.000 0.975 36 R CB -0.252 30.061 30.300 0.022 0.000 0.866 36 R HN 0.453 nan 8.270 nan 0.000 0.446 37 R N 0.471 121.002 120.500 0.052 0.000 2.285 37 R HA -0.027 4.315 4.340 0.003 0.000 0.213 37 R C 1.879 178.218 176.300 0.066 0.000 1.068 37 R CA 0.690 56.820 56.100 0.050 0.000 1.004 37 R CB -0.066 30.261 30.300 0.046 0.000 0.873 37 R HN 0.248 nan 8.270 nan 0.000 0.467 38 L N 0.444 121.723 121.223 0.094 0.000 2.341 38 L HA 0.008 4.350 4.340 0.003 0.000 0.214 38 L C 1.044 177.997 176.870 0.138 0.000 1.115 38 L CA 0.370 55.286 54.840 0.125 0.000 0.820 38 L CB -0.119 42.050 42.059 0.183 0.000 0.944 38 L HN -0.001 nan 8.230 nan 0.000 0.452 39 K N 0.637 121.104 120.400 0.113 0.000 2.436 39 K HA 0.168 4.490 4.320 0.003 0.000 0.282 39 K C 1.059 177.676 176.600 0.028 0.000 1.044 39 K CA 0.899 57.232 56.287 0.076 0.000 1.028 39 K CB 0.314 32.831 32.500 0.029 0.000 0.919 39 K HN 0.210 nan 8.250 nan 0.000 0.474 40 G N 2.677 111.478 108.800 0.001 0.000 2.268 40 G HA2 -0.363 3.599 3.960 0.003 0.000 0.240 40 G HA3 -0.363 3.599 3.960 0.003 0.000 0.240 40 G C 0.832 175.723 174.900 -0.015 0.000 1.010 40 G CA 0.386 45.472 45.100 -0.024 0.000 0.618 40 G HN 0.754 nan 8.290 nan 0.000 0.516 41 A N -0.015 122.810 122.820 0.008 0.000 1.984 41 A HA 0.686 5.008 4.320 0.003 0.000 0.214 41 A C 1.267 178.802 177.584 -0.082 0.000 1.173 41 A CA 0.920 52.953 52.037 -0.007 0.000 0.673 41 A CB -0.005 19.013 19.000 0.029 0.000 0.830 41 A HN 0.665 nan 8.150 nan 0.000 0.453 42 L N 1.644 122.824 121.223 -0.070 0.000 2.375 42 L HA 0.300 4.642 4.340 0.003 0.000 0.271 42 L C -2.000 174.740 176.870 -0.217 0.000 1.107 42 L CA -2.107 52.575 54.840 -0.264 0.000 0.806 42 L CB 0.771 42.790 42.059 -0.066 0.000 1.146 42 L HN 0.165 nan 8.230 nan 0.000 0.447 43 P HA 0.040 nan 4.420 nan 0.000 0.271 43 P C -0.534 176.758 177.300 -0.014 0.000 1.216 43 P CA -0.372 62.578 63.100 -0.250 0.000 0.776 43 P CB 0.899 32.386 31.700 -0.355 0.000 0.881 44 S N 2.358 118.050 115.700 -0.013 0.000 3.864 44 S HA 0.153 4.625 4.470 0.003 0.000 0.202 44 S C 0.748 175.402 174.600 0.090 0.000 1.402 44 S CA -0.265 57.937 58.200 0.003 0.000 1.072 44 S CB -1.210 61.918 63.200 -0.120 0.000 1.383 44 S HN 0.297 nan 8.310 nan 0.000 0.458 45 L N 1.264 122.598 121.223 0.184 0.000 2.431 45 L HA 0.464 4.806 4.340 0.003 0.000 0.260 45 L C -2.171 174.816 176.870 0.195 0.000 1.098 45 L CA -2.760 52.168 54.840 0.147 0.000 0.800 45 L CB -0.220 41.912 42.059 0.122 0.000 1.210 45 L HN 0.038 nan 8.230 nan 0.000 0.465 46 P HA 0.098 nan 4.420 nan 0.000 0.266 46 P C -1.209 176.098 177.300 0.012 0.000 1.195 46 P CA 0.052 63.178 63.100 0.043 0.000 0.768 46 P CB 0.675 32.389 31.700 0.023 0.000 0.838 47 A N 3.062 125.838 122.820 -0.073 0.000 2.350 47 A HA 0.769 5.091 4.320 0.003 0.000 0.324 47 A C -1.113 176.313 177.584 -0.265 0.000 1.118 47 A CA -0.385 51.636 52.037 -0.026 0.000 0.783 47 A CB 0.509 19.642 19.000 0.220 0.000 1.236 47 A HN 0.377 nan 8.150 nan 0.000 0.457 48 F N 0.512 120.616 119.950 0.256 0.000 2.561 48 F HA 0.781 5.309 4.527 0.003 0.000 0.321 48 F C 0.621 176.581 175.800 0.266 0.000 1.065 48 F CA -0.292 57.898 58.000 0.317 0.000 0.934 48 F CB 2.613 41.864 39.000 0.419 0.000 1.215 48 F HN 0.561 nan 8.300 nan 0.000 0.471 49 S N 0.452 116.387 115.700 0.390 0.000 2.550 49 S HA 0.480 4.952 4.470 0.003 0.000 0.270 49 S C -0.879 173.803 174.600 0.137 0.000 1.145 49 S CA -0.656 57.688 58.200 0.241 0.000 0.852 49 S CB 1.523 64.823 63.200 0.166 0.000 1.119 49 S HN 0.792 nan 8.310 nan 0.000 0.465 50 S N 1.257 117.017 115.700 0.100 0.000 2.573 50 S HA 0.118 4.590 4.470 0.003 0.000 0.277 50 S C 1.009 175.632 174.600 0.038 0.000 1.346 50 S CA 0.475 58.727 58.200 0.087 0.000 1.034 50 S CB 0.274 63.639 63.200 0.276 0.000 0.879 50 S HN 0.797 nan 8.310 nan 0.000 0.528 51 D N 2.979 123.362 120.400 -0.028 0.000 2.349 51 D HA -0.012 4.630 4.640 0.003 0.000 0.224 51 D C 0.544 176.799 176.300 -0.076 0.000 1.029 51 D CA 0.080 54.037 54.000 -0.072 0.000 0.879 51 D CB -0.374 40.353 40.800 -0.121 0.000 0.906 51 D HN 0.455 nan 8.370 nan 0.000 0.528 52 L N 1.001 122.201 121.223 -0.039 0.000 2.453 52 L HA 0.002 4.344 4.340 0.003 0.000 0.272 52 L C 1.812 178.658 176.870 -0.040 0.000 1.182 52 L CA -0.686 54.130 54.840 -0.041 0.000 0.858 52 L CB 0.936 43.013 42.059 0.028 0.000 1.120 52 L HN -0.078 nan 8.230 nan 0.000 0.474 53 L N 4.175 125.355 121.223 -0.072 0.000 2.021 53 L HA -0.268 4.074 4.340 0.003 0.000 0.215 53 L C 2.860 179.672 176.870 -0.098 0.000 1.074 53 L CA 2.088 56.878 54.840 -0.083 0.000 0.760 53 L CB -0.524 41.482 42.059 -0.089 0.000 0.889 53 L HN 0.769 nan 8.230 nan 0.000 0.433 54 R N -0.544 119.875 120.500 -0.134 0.000 2.127 54 R HA -0.123 4.219 4.340 0.003 0.000 0.238 54 R C 1.975 178.179 176.300 -0.161 0.000 1.134 54 R CA 1.448 57.426 56.100 -0.203 0.000 0.975 54 R CB -0.996 29.047 30.300 -0.428 0.000 0.865 54 R HN 0.443 nan 8.270 nan 0.000 0.447 55 A N 1.694 124.441 122.820 -0.121 0.000 1.874 55 A HA 0.014 4.336 4.320 0.003 0.000 0.214 55 A C 2.233 179.777 177.584 -0.067 0.000 1.189 55 A CA 0.673 52.675 52.037 -0.058 0.000 0.615 55 A CB -0.271 18.686 19.000 -0.071 0.000 0.830 55 A HN 0.285 nan 8.150 nan 0.000 0.443 56 R N -0.867 119.586 120.500 -0.077 0.000 2.091 56 R HA -0.149 4.193 4.340 0.003 0.000 0.238 56 R C 2.401 178.612 176.300 -0.149 0.000 1.136 56 R CA 1.657 57.690 56.100 -0.112 0.000 0.959 56 R CB -0.264 29.985 30.300 -0.085 0.000 0.856 56 R HN 0.406 nan 8.270 nan 0.000 0.437 57 R N 0.573 121.004 120.500 -0.115 0.000 2.092 57 R HA -0.052 4.290 4.340 0.003 0.000 0.231 57 R C 1.890 178.118 176.300 -0.119 0.000 1.119 57 R CA 1.873 57.910 56.100 -0.104 0.000 0.970 57 R CB -0.661 29.593 30.300 -0.077 0.000 0.864 57 R HN 0.078 nan 8.270 nan 0.000 0.440 58 T N 0.235 114.721 114.554 -0.113 0.000 2.777 58 T HA -0.067 4.285 4.350 0.003 0.000 0.266 58 T C 1.758 176.251 174.700 -0.345 0.000 1.040 58 T CA 1.442 63.491 62.100 -0.086 0.000 1.141 58 T CB -0.477 68.441 68.868 0.084 0.000 0.868 58 T HN 0.418 nan 8.240 nan 0.000 0.444 59 A N 1.461 123.828 122.820 -0.755 0.000 1.883 59 A HA -0.183 4.139 4.320 0.003 0.000 0.217 59 A C 2.213 179.490 177.584 -0.512 0.000 1.186 59 A CA 2.100 53.283 52.037 -1.424 0.000 0.624 59 A CB -0.729 17.573 19.000 -1.164 0.000 0.822 59 A HN 0.641 nan 8.150 nan 0.000 0.444 60 E N -0.138 119.889 120.200 -0.289 0.000 2.058 60 E HA -0.192 4.160 4.350 0.003 0.000 0.194 60 E C 1.900 178.447 176.600 -0.088 0.000 0.997 60 E CA 1.391 57.706 56.400 -0.141 0.000 0.801 60 E CB -0.254 29.378 29.700 -0.113 0.000 0.746 60 E HN 0.615 nan 8.360 nan 0.000 0.450 61 L N 0.227 121.401 121.223 -0.080 0.000 2.201 61 L HA -0.062 4.280 4.340 0.003 0.000 0.212 61 L C 2.397 179.275 176.870 0.013 0.000 1.105 61 L CA 0.716 55.537 54.840 -0.030 0.000 0.775 61 L CB -0.244 41.804 42.059 -0.018 0.000 0.913 61 L HN 0.205 nan 8.230 nan 0.000 0.440 62 A N -0.320 122.527 122.820 0.046 0.000 2.235 62 A HA 0.266 4.589 4.320 0.003 0.000 0.208 62 A C 1.691 179.404 177.584 0.214 0.000 1.172 62 A CA 0.748 52.913 52.037 0.214 0.000 0.786 62 A CB -0.456 18.786 19.000 0.404 0.000 0.804 62 A HN 0.511 nan 8.150 nan 0.000 0.479 63 G N -2.185 106.644 108.800 0.048 0.000 2.132 63 G HA2 -0.232 3.730 3.960 0.003 0.000 0.228 63 G HA3 -0.232 3.730 3.960 0.003 0.000 0.228 63 G C -0.115 174.615 174.900 -0.284 0.000 1.000 63 G CA 0.173 45.195 45.100 -0.129 0.000 0.693 63 G HN 0.350 nan 8.290 nan 0.000 0.515 64 F N 0.321 120.205 119.950 -0.111 0.000 2.523 64 F HA 0.716 5.245 4.527 0.003 0.000 0.329 64 F C 0.741 176.463 175.800 -0.130 0.000 1.061 64 F CA -0.838 57.107 58.000 -0.091 0.000 0.967 64 F CB 2.387 41.367 39.000 -0.034 0.000 1.218 64 F HN -0.041 nan 8.300 nan 0.000 0.480 65 S N 2.741 118.503 115.700 0.103 0.000 2.252 65 S HA 0.317 4.789 4.470 0.003 0.000 0.187 65 S C -2.553 172.061 174.600 0.023 0.000 1.587 65 S CA -1.007 57.201 58.200 0.013 0.000 1.215 65 S CB 0.264 63.453 63.200 -0.019 0.000 1.085 65 S HN 0.298 nan 8.310 nan 0.000 0.466 66 P HA 0.378 nan 4.420 nan 0.000 0.276 66 P C -0.831 176.457 177.300 -0.020 0.000 1.244 66 P CA -0.733 62.372 63.100 0.008 0.000 0.801 66 P CB 0.916 32.654 31.700 0.064 0.000 1.006 67 R N 1.046 121.533 120.500 -0.022 0.000 2.254 67 R HA 0.426 4.768 4.340 0.003 0.000 0.318 67 R C -0.056 176.273 176.300 0.047 0.000 1.031 67 R CA -0.678 55.425 56.100 0.005 0.000 0.905 67 R CB 0.427 30.807 30.300 0.133 0.000 1.050 67 R HN 0.448 nan 8.270 nan 0.000 0.456 68 L N 4.266 125.399 121.223 -0.150 0.000 2.331 68 L HA 0.302 4.644 4.340 0.003 0.000 0.278 68 L C -0.759 175.879 176.870 -0.387 0.000 1.106 68 L CA -0.163 54.586 54.840 -0.151 0.000 0.824 68 L CB 0.212 42.189 42.059 -0.137 0.000 1.142 68 L HN 0.511 nan 8.230 nan 0.000 0.443 69 Y N 3.176 123.501 120.300 0.042 0.000 2.354 69 Y HA 0.279 4.831 4.550 0.003 0.000 0.330 69 Y C -1.861 173.966 175.900 -0.120 0.000 1.011 69 Y CA -1.701 56.394 58.100 -0.008 0.000 1.099 69 Y CB 1.742 40.215 38.460 0.021 0.000 1.179 69 Y HN 0.392 nan 8.280 nan 0.000 0.442 70 P HA -0.100 nan 4.420 nan 0.000 0.222 70 P C 0.617 177.870 177.300 -0.079 0.000 1.147 70 P CA 1.284 64.330 63.100 -0.090 0.000 0.790 70 P CB 0.453 32.084 31.700 -0.115 0.000 0.780 71 E N -0.651 119.514 120.200 -0.059 0.000 2.333 71 E HA -0.085 4.267 4.350 0.003 0.000 0.198 71 E C 1.419 177.876 176.600 -0.239 0.000 1.007 71 E CA 0.694 57.028 56.400 -0.111 0.000 0.845 71 E CB -0.721 28.942 29.700 -0.062 0.000 0.766 71 E HN 0.288 nan 8.360 nan 0.000 0.507 72 L N 0.486 121.524 121.223 -0.308 0.000 2.592 72 L HA 0.120 4.462 4.340 0.003 0.000 0.227 72 L C 0.659 177.578 176.870 0.083 0.000 1.127 72 L CA -0.162 54.540 54.840 -0.229 0.000 0.884 72 L CB 0.064 41.944 42.059 -0.298 0.000 1.065 72 L HN -0.032 nan 8.230 nan 0.000 0.457 73 R N 0.674 121.213 120.500 0.066 0.000 2.738 73 R HA 0.046 4.388 4.340 0.003 0.000 0.268 73 R C 0.437 176.834 176.300 0.161 0.000 1.062 73 R CA -0.327 55.804 56.100 0.051 0.000 1.158 73 R CB 0.510 30.734 30.300 -0.126 0.000 1.046 73 R HN -0.066 nan 8.270 nan 0.000 0.493 74 E N 1.540 121.591 120.200 -0.249 0.000 2.410 74 E HA 0.007 4.360 4.350 0.003 0.000 0.255 74 E C -0.308 176.272 176.600 -0.033 0.000 1.194 74 E CA -0.147 56.194 56.400 -0.098 0.000 0.955 74 E CB 0.466 30.016 29.700 -0.250 0.000 0.988 74 E HN 0.433 nan 8.360 nan 0.000 0.461 75 I N 2.006 122.182 120.570 -0.657 0.000 2.754 75 I HA 0.004 4.176 4.170 0.003 0.000 0.285 75 I C 0.164 175.796 176.117 -0.807 0.000 1.166 75 I CA -0.113 60.617 61.300 -0.950 0.000 1.417 75 I CB 0.411 37.503 38.000 -1.514 0.000 1.382 75 I HN 0.589 nan 8.210 nan 0.000 0.588 76 H N 6.810 125.245 119.070 -1.057 0.000 2.742 76 H HA 0.124 4.682 4.556 0.003 0.000 0.302 76 H C -0.267 174.569 175.328 -0.820 0.000 1.069 76 H CA -0.414 54.841 56.048 -1.322 0.000 1.446 76 H CB 0.683 29.279 29.762 -1.944 0.000 1.462 76 H HN 0.624 nan 8.280 nan 0.000 0.499 77 F N 3.544 123.303 119.950 -0.318 0.000 2.797 77 F HA 0.111 4.640 4.527 0.003 0.000 0.302 77 F C 1.967 177.485 175.800 -0.470 0.000 1.130 77 F CA 0.764 58.581 58.000 -0.304 0.000 1.387 77 F CB -0.061 38.895 39.000 -0.073 0.000 1.107 77 F HN 0.990 nan 8.300 nan 0.000 0.577 78 G N 1.342 109.701 108.800 -0.735 0.000 2.660 78 G HA2 -0.422 3.540 3.960 0.003 0.000 0.321 78 G HA3 -0.422 3.540 3.960 0.003 0.000 0.321 78 G C 1.487 176.261 174.900 -0.211 0.000 1.246 78 G CA 0.713 45.427 45.100 -0.644 0.000 1.000 78 G HN 0.548 nan 8.290 nan 0.000 0.550 79 A N -0.437 122.268 122.820 -0.192 0.000 2.178 79 A HA 0.366 4.688 4.320 0.003 0.000 0.218 79 A C 2.310 179.829 177.584 -0.110 0.000 1.157 79 A CA 1.889 53.855 52.037 -0.119 0.000 0.689 79 A CB -0.312 18.610 19.000 -0.129 0.000 0.787 79 A HN 0.833 nan 8.150 nan 0.000 0.465 80 L N -0.154 120.996 121.223 -0.121 0.000 2.607 80 L HA 0.106 4.448 4.340 0.003 0.000 0.228 80 L C 0.008 176.826 176.870 -0.087 0.000 1.123 80 L CA -0.341 54.423 54.840 -0.126 0.000 0.890 80 L CB -0.184 41.776 42.059 -0.164 0.000 1.103 80 L HN 0.226 nan 8.230 nan 0.000 0.468 81 E N 1.265 121.488 120.200 0.038 0.000 2.465 81 E HA 0.061 4.413 4.350 0.003 0.000 0.260 81 E C 1.194 177.775 176.600 -0.031 0.000 0.980 81 E CA 0.990 57.481 56.400 0.151 0.000 0.927 81 E CB 0.878 30.757 29.700 0.299 0.000 0.934 81 E HN 0.372 nan 8.360 nan 0.000 0.459 82 G N 2.709 111.341 108.800 -0.280 0.000 2.245 82 G HA2 -0.377 3.586 3.960 0.003 0.000 0.264 82 G HA3 -0.377 3.586 3.960 0.003 0.000 0.264 82 G C 0.595 175.097 174.900 -0.664 0.000 0.985 82 G CA 0.328 44.772 45.100 -1.093 0.000 0.625 82 G HN 0.869 nan 8.290 nan 0.000 0.536 83 A N 0.143 122.745 122.820 -0.364 0.000 2.598 83 A HA 0.408 4.730 4.320 0.003 0.000 0.239 83 A C 0.682 178.129 177.584 -0.229 0.000 1.032 83 A CA 0.777 52.663 52.037 -0.252 0.000 0.760 83 A CB 0.205 19.088 19.000 -0.196 0.000 0.946 83 A HN 1.600 nan 8.150 nan 0.000 0.512 84 L N 5.186 126.305 121.223 -0.174 0.000 2.433 84 L HA 0.035 4.377 4.340 0.003 0.000 0.275 84 L C 1.076 177.932 176.870 -0.022 0.000 1.128 84 L CA 0.051 54.828 54.840 -0.105 0.000 0.875 84 L CB -0.001 42.004 42.059 -0.090 0.000 1.171 84 L HN 0.901 nan 8.230 nan 0.000 0.463 85 W N 4.270 125.477 121.300 -0.154 0.000 2.350 85 W HA -0.240 4.422 4.660 0.004 0.000 0.289 85 W C 1.641 178.115 176.519 -0.075 0.000 1.215 85 W CA 1.915 59.190 57.345 -0.116 0.000 1.236 85 W CB 0.203 29.599 29.460 -0.108 0.000 1.130 85 W HN 0.945 nan 8.180 nan 0.000 0.541 86 E N -0.073 120.173 120.200 0.077 0.000 2.049 86 E HA -0.265 4.087 4.350 0.003 0.000 0.198 86 E C 1.826 178.367 176.600 -0.097 0.000 1.007 86 E CA 2.765 59.166 56.400 0.001 0.000 0.809 86 E CB -0.455 29.262 29.700 0.028 0.000 0.749 86 E HN 0.180 nan 8.360 nan 0.000 0.450 87 T N -0.731 113.768 114.554 -0.092 0.000 3.144 87 T HA 0.134 4.486 4.350 0.003 0.000 0.249 87 T C 0.589 175.214 174.700 -0.126 0.000 1.089 87 T CA -0.452 61.590 62.100 -0.097 0.000 0.989 87 T CB -0.003 68.826 68.868 -0.066 0.000 0.992 87 T HN 0.044 nan 8.240 nan 0.000 0.540 88 L N 3.418 124.521 121.223 -0.200 0.000 2.513 88 L HA 0.220 4.562 4.340 0.003 0.000 0.272 88 L C 0.300 177.064 176.870 -0.177 0.000 1.187 88 L CA -0.197 54.520 54.840 -0.206 0.000 0.895 88 L CB -0.077 41.751 42.059 -0.385 0.000 1.147 88 L HN 0.212 nan 8.230 nan 0.000 0.483 89 D N 6.957 127.332 120.400 -0.041 0.000 2.583 89 D HA -0.067 4.575 4.640 0.003 0.000 0.232 89 D C -1.657 174.551 176.300 -0.153 0.000 1.128 89 D CA -0.794 53.161 54.000 -0.075 0.000 0.859 89 D CB 1.460 42.232 40.800 -0.047 0.000 1.169 89 D HN 0.458 nan 8.370 nan 0.000 0.481 90 P HA -0.209 nan 4.420 nan 0.000 0.217 90 P C 1.326 178.520 177.300 -0.177 0.000 1.148 90 P CA 1.621 64.615 63.100 -0.175 0.000 0.834 90 P CB -0.004 31.617 31.700 -0.132 0.000 0.783 91 R N -1.472 118.886 120.500 -0.236 0.000 2.091 91 R HA -0.191 4.151 4.340 0.003 0.000 0.238 91 R C 1.742 177.921 176.300 -0.201 0.000 1.136 91 R CA 1.746 57.683 56.100 -0.271 0.000 0.959 91 R CB -1.665 28.377 30.300 -0.430 0.000 0.856 91 R HN 0.183 nan 8.270 nan 0.000 0.437 92 Y N 1.262 121.551 120.300 -0.018 0.000 2.286 92 Y HA 0.048 4.600 4.550 0.003 0.000 0.293 92 Y C 2.540 178.341 175.900 -0.166 0.000 1.124 92 Y CA 0.821 58.954 58.100 0.056 0.000 1.178 92 Y CB -0.404 38.130 38.460 0.124 0.000 1.010 92 Y HN 0.061 nan 8.280 nan 0.000 0.536 93 K N 0.781 121.083 120.400 -0.164 0.000 2.032 93 K HA -0.226 4.096 4.320 0.003 0.000 0.209 93 K C 1.739 178.247 176.600 -0.153 0.000 1.048 93 K CA 2.042 58.077 56.287 -0.419 0.000 0.927 93 K CB -0.083 32.067 32.500 -0.584 0.000 0.712 93 K HN 0.386 nan 8.250 nan 0.000 0.441 94 E N -0.080 120.063 120.200 -0.094 0.000 2.110 94 E HA -0.179 4.173 4.350 0.003 0.000 0.193 94 E C 1.960 178.566 176.600 0.011 0.000 0.988 94 E CA 1.032 57.419 56.400 -0.021 0.000 0.804 94 E CB -0.123 29.561 29.700 -0.027 0.000 0.745 94 E HN 0.407 nan 8.360 nan 0.000 0.458 95 A N 1.329 124.151 122.820 0.004 0.000 1.902 95 A HA -0.150 4.172 4.320 0.003 0.000 0.217 95 A C 2.186 179.727 177.584 -0.073 0.000 1.181 95 A CA 0.949 53.011 52.037 0.042 0.000 0.623 95 A CB -0.605 18.520 19.000 0.209 0.000 0.818 95 A HN 0.197 nan 8.150 nan 0.000 0.443 96 L N -0.537 120.503 121.223 -0.305 0.000 2.056 96 L HA -0.138 4.204 4.340 0.003 0.000 0.207 96 L C 2.515 179.449 176.870 0.107 0.000 1.078 96 L CA 1.130 55.785 54.840 -0.308 0.000 0.749 96 L CB -0.301 41.579 42.059 -0.299 0.000 0.901 96 L HN 0.419 nan 8.230 nan 0.000 0.433 97 L N -0.777 120.537 121.223 0.153 0.000 2.083 97 L HA -0.232 4.110 4.340 0.003 0.000 0.209 97 L C 2.596 179.565 176.870 0.164 0.000 1.083 97 L CA 1.317 56.264 54.840 0.177 0.000 0.752 97 L CB -0.450 41.713 42.059 0.174 0.000 0.899 97 L HN 0.248 nan 8.230 nan 0.000 0.433 98 R N -1.165 119.427 120.500 0.155 0.000 2.200 98 R HA -0.016 4.326 4.340 0.003 0.000 0.208 98 R C 0.149 176.620 176.300 0.285 0.000 1.033 98 R CA 0.005 56.205 56.100 0.168 0.000 1.000 98 R CB 0.117 30.490 30.300 0.121 0.000 0.906 98 R HN 0.051 nan 8.270 nan 0.000 0.462 99 F N 1.847 121.841 119.950 0.074 0.000 2.975 99 F HA -0.295 4.235 4.527 0.004 0.000 0.319 99 F C -0.760 175.129 175.800 0.149 0.000 0.976 99 F CA 0.925 58.994 58.000 0.115 0.000 1.072 99 F CB -1.196 37.877 39.000 0.121 0.000 1.165 99 F HN 0.242 nan 8.300 nan 0.000 0.758 100 Q N -0.585 119.279 119.800 0.106 0.000 2.666 100 Q HA 0.548 4.890 4.340 0.003 0.000 0.276 100 Q C 0.341 176.418 176.000 0.130 0.000 0.952 100 Q CA -0.748 55.112 55.803 0.096 0.000 0.850 100 Q CB 1.326 30.136 28.738 0.120 0.000 1.512 100 Q HN 1.246 nan 8.270 nan 0.000 0.395 101 G N 0.647 109.517 108.800 0.117 0.000 2.273 101 G HA2 -0.294 3.668 3.960 0.003 0.000 0.280 101 G HA3 -0.294 3.668 3.960 0.003 0.000 0.280 101 G C -0.919 174.119 174.900 0.231 0.000 1.047 101 G CA 0.608 45.788 45.100 0.133 0.000 0.869 101 G HN 0.631 nan 8.290 nan 0.000 0.502 102 F N 1.088 121.056 119.950 0.030 0.000 2.427 102 F HA 0.660 5.189 4.527 0.004 0.000 0.348 102 F C -0.189 175.656 175.800 0.075 0.000 1.125 102 F CA -1.908 56.133 58.000 0.069 0.000 0.989 102 F CB 1.258 40.275 39.000 0.028 0.000 1.165 102 F HN 0.219 nan 8.300 nan 0.000 0.442 103 H N 7.410 126.211 119.070 -0.448 0.000 2.917 103 H HA 0.374 4.933 4.556 0.004 0.000 0.279 103 H C -2.627 172.339 175.328 -0.603 0.000 1.211 103 H CA -2.557 53.177 56.048 -0.524 0.000 1.534 103 H CB 1.255 30.882 29.762 -0.226 0.000 1.581 103 H HN 0.366 nan 8.280 nan 0.000 0.510 104 P HA 0.024 nan 4.420 nan 0.000 0.264 104 P C -2.705 174.347 177.300 -0.413 0.000 1.193 104 P CA -1.150 61.593 63.100 -0.596 0.000 0.763 104 P CB 0.536 31.971 31.700 -0.442 0.000 0.810 105 P HA -0.098 nan 4.420 nan 0.000 0.256 105 P C 1.049 178.169 177.300 -0.299 0.000 1.173 105 P CA 1.297 64.205 63.100 -0.319 0.000 0.768 105 P CB -0.300 31.268 31.700 -0.220 0.000 0.758 106 G N 2.261 110.884 108.800 -0.294 0.000 2.225 106 G HA2 -0.181 3.781 3.960 0.003 0.000 0.254 106 G HA3 -0.181 3.781 3.960 0.003 0.000 0.254 106 G C 0.476 175.163 174.900 -0.355 0.000 0.988 106 G CA 0.007 44.957 45.100 -0.251 0.000 0.625 106 G HN 0.867 nan 8.290 nan 0.000 0.527 107 G N -0.579 107.968 108.800 -0.422 0.000 2.782 107 G HA2 0.618 4.580 3.960 0.003 0.000 0.201 107 G HA3 0.618 4.580 3.960 0.003 0.000 0.201 107 G C -0.364 174.362 174.900 -0.290 0.000 1.374 107 G CA -0.212 44.509 45.100 -0.632 0.000 1.039 107 G HN 0.390 nan 8.290 nan 0.000 0.576 108 E N 0.077 120.029 120.200 -0.413 0.000 2.266 108 E HA 0.394 4.746 4.350 0.003 0.000 0.277 108 E C 0.087 176.342 176.600 -0.575 0.000 1.018 108 E CA -0.322 55.854 56.400 -0.374 0.000 0.840 108 E CB 1.470 30.988 29.700 -0.303 0.000 1.082 108 E HN 0.487 nan 8.360 nan 0.000 0.395 109 S N 2.123 117.316 115.700 -0.845 0.000 2.585 109 S HA 0.035 4.507 4.470 0.003 0.000 0.273 109 S C 0.909 175.294 174.600 -0.359 0.000 1.339 109 S CA -0.649 57.024 58.200 -0.878 0.000 1.028 109 S CB 0.946 63.665 63.200 -0.801 0.000 0.906 109 S HN 0.541 nan 8.310 nan 0.000 0.528 110 L N 2.634 123.712 121.223 -0.243 0.000 2.131 110 L HA -0.080 4.262 4.340 0.003 0.000 0.210 110 L C 2.688 179.547 176.870 -0.018 0.000 1.092 110 L CA 2.390 57.177 54.840 -0.088 0.000 0.759 110 L CB -1.162 40.835 42.059 -0.105 0.000 0.903 110 L HN 1.013 nan 8.230 nan 0.000 0.435 111 S N -0.853 114.815 115.700 -0.054 0.000 2.368 111 S HA -0.136 4.336 4.470 0.003 0.000 0.224 111 S C 2.133 176.726 174.600 -0.011 0.000 1.029 111 S CA 0.842 59.036 58.200 -0.010 0.000 0.988 111 S CB -0.972 62.221 63.200 -0.012 0.000 0.838 111 S HN 0.458 nan 8.310 nan 0.000 0.462 112 A N 1.222 124.012 122.820 -0.049 0.000 1.898 112 A HA 0.101 4.423 4.320 0.003 0.000 0.216 112 A C 1.969 179.563 177.584 0.016 0.000 1.181 112 A CA 1.386 53.408 52.037 -0.025 0.000 0.620 112 A CB -1.066 17.896 19.000 -0.063 0.000 0.819 112 A HN 0.588 nan 8.150 nan 0.000 0.442 113 F N 0.917 120.790 119.950 -0.128 0.000 2.102 113 F HA -0.193 4.336 4.527 0.003 0.000 0.298 113 F C 2.404 178.134 175.800 -0.117 0.000 1.105 113 F CA 2.234 60.166 58.000 -0.112 0.000 1.239 113 F CB -0.561 38.349 39.000 -0.150 0.000 0.991 113 F HN 0.314 nan 8.300 nan 0.000 0.474 114 Q N -0.163 119.448 119.800 -0.316 0.000 2.167 114 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 114 Q C 2.186 177.991 176.000 -0.325 0.000 0.970 114 Q CA 1.663 57.171 55.803 -0.490 0.000 0.855 114 Q CB -0.360 28.321 28.738 -0.095 0.000 0.911 114 Q HN 0.659 nan 8.270 nan 0.000 0.438 115 E N 1.504 121.650 120.200 -0.090 0.000 2.072 115 E HA -0.219 4.133 4.350 0.003 0.000 0.191 115 E C 2.038 178.618 176.600 -0.034 0.000 0.985 115 E CA 1.257 57.670 56.400 0.022 0.000 0.801 115 E CB 0.068 29.793 29.700 0.041 0.000 0.750 115 E HN 0.337 nan 8.360 nan 0.000 0.452 116 R N -0.010 120.430 120.500 -0.100 0.000 2.115 116 R HA -0.045 4.297 4.340 0.003 0.000 0.230 116 R C 2.147 178.362 176.300 -0.141 0.000 1.111 116 R CA 1.245 57.303 56.100 -0.071 0.000 0.976 116 R CB -0.542 29.742 30.300 -0.026 0.000 0.870 116 R HN 0.039 nan 8.270 nan 0.000 0.445 117 V N 1.121 120.806 119.914 -0.383 0.000 2.270 117 V HA -0.199 3.924 4.120 0.003 0.000 0.245 117 V C 2.120 178.039 176.094 -0.293 0.000 1.043 117 V CA 1.737 63.754 62.300 -0.471 0.000 1.014 117 V CB -0.592 30.694 31.823 -0.895 0.000 0.645 117 V HN 0.168 nan 8.190 nan 0.000 0.447 118 F N 0.352 120.224 119.950 -0.129 0.000 2.234 118 F HA -0.070 4.459 4.527 0.003 0.000 0.299 118 F C 2.507 178.296 175.800 -0.018 0.000 1.087 118 F CA 1.518 59.478 58.000 -0.067 0.000 1.340 118 F CB -0.762 38.276 39.000 0.064 0.000 1.031 118 F HN 0.038 nan 8.300 nan 0.000 0.500 119 R N -0.324 120.265 120.500 0.149 0.000 2.092 119 R HA -0.200 4.142 4.340 0.003 0.000 0.231 119 R C 2.320 178.632 176.300 0.021 0.000 1.119 119 R CA 1.343 57.494 56.100 0.086 0.000 0.970 119 R CB -0.712 29.627 30.300 0.064 0.000 0.864 119 R HN 0.278 nan 8.270 nan 0.000 0.440 120 F N 1.350 121.224 119.950 -0.126 0.000 2.134 120 F HA -0.131 4.398 4.527 0.003 0.000 0.299 120 F C 1.728 177.381 175.800 -0.245 0.000 1.097 120 F CA 1.386 59.259 58.000 -0.212 0.000 1.264 120 F CB -0.139 38.717 39.000 -0.242 0.000 1.001 120 F HN -0.021 nan 8.300 nan 0.000 0.479 121 L N 0.102 121.224 121.223 -0.168 0.000 2.131 121 L HA -0.182 4.160 4.340 0.003 0.000 0.210 121 L C 2.327 179.067 176.870 -0.217 0.000 1.092 121 L CA 1.110 55.771 54.840 -0.299 0.000 0.759 121 L CB -0.811 40.977 42.059 -0.451 0.000 0.903 121 L HN 0.137 nan 8.230 nan 0.000 0.435 122 E N 0.298 120.448 120.200 -0.084 0.000 2.268 122 E HA -0.126 4.227 4.350 0.003 0.000 0.195 122 E C 2.084 178.605 176.600 -0.132 0.000 0.995 122 E CA 1.177 57.566 56.400 -0.018 0.000 0.836 122 E CB -0.257 29.463 29.700 0.033 0.000 0.763 122 E HN 0.513 nan 8.360 nan 0.000 0.491 123 G N 0.742 109.367 108.800 -0.292 0.000 2.920 123 G HA2 0.074 4.036 3.960 0.003 0.000 0.208 123 G HA3 0.074 4.036 3.960 0.003 0.000 0.208 123 G C 0.678 175.350 174.900 -0.380 0.000 1.159 123 G CA -0.279 44.620 45.100 -0.335 0.000 0.784 123 G HN 0.078 nan 8.290 nan 0.000 0.535 124 L N 0.939 121.920 121.223 -0.403 0.000 2.319 124 L HA 0.267 4.609 4.340 0.003 0.000 0.280 124 L C 1.114 177.908 176.870 -0.127 0.000 1.099 124 L CA -0.599 54.047 54.840 -0.324 0.000 0.828 124 L CB 1.335 43.197 42.059 -0.329 0.000 1.150 124 L HN -0.070 nan 8.230 nan 0.000 0.442 125 K N 2.431 122.791 120.400 -0.066 0.000 2.352 125 K HA 0.375 4.697 4.320 0.003 0.000 0.194 125 K C 0.208 176.825 176.600 0.029 0.000 1.038 125 K CA 0.222 56.503 56.287 -0.010 0.000 1.023 125 K CB 0.885 33.387 32.500 0.003 0.000 0.840 125 K HN 0.664 nan 8.250 nan 0.000 0.519 126 A N 1.396 124.249 122.820 0.054 0.000 2.602 126 A HA 0.575 4.897 4.320 0.003 0.000 0.290 126 A C -2.892 174.760 177.584 0.113 0.000 1.114 126 A CA -1.358 50.728 52.037 0.081 0.000 0.683 126 A CB 0.863 19.916 19.000 0.088 0.000 1.281 126 A HN -0.184 nan 8.150 nan 0.000 0.416 127 P HA 0.389 nan 4.420 nan 0.000 0.264 127 P C -0.320 177.101 177.300 0.200 0.000 1.183 127 P CA 0.841 64.040 63.100 0.165 0.000 0.763 127 P CB 0.752 32.554 31.700 0.171 0.000 0.807 128 A N 2.399 125.362 122.820 0.237 0.000 2.593 128 A HA 0.643 4.965 4.320 0.003 0.000 0.290 128 A C -1.360 176.366 177.584 0.238 0.000 1.126 128 A CA -0.542 51.661 52.037 0.277 0.000 0.695 128 A CB 1.195 20.477 19.000 0.470 0.000 1.290 128 A HN 0.269 nan 8.150 nan 0.000 0.414 129 V N 1.194 121.192 119.914 0.141 0.000 2.417 129 V HA 0.460 4.582 4.120 0.003 0.000 0.291 129 V C -0.647 175.400 176.094 -0.077 0.000 1.024 129 V CA -0.226 62.027 62.300 -0.079 0.000 0.861 129 V CB 1.091 32.648 31.823 -0.443 0.000 0.985 129 V HN 0.628 nan 8.190 nan 0.000 0.436 130 L N 5.296 126.439 121.223 -0.133 0.000 2.294 130 L HA 0.544 4.886 4.340 0.003 0.000 0.283 130 L C -0.917 175.791 176.870 -0.271 0.000 1.015 130 L CA -0.271 54.544 54.840 -0.042 0.000 0.831 130 L CB 1.015 43.103 42.059 0.048 0.000 1.217 130 L HN 0.445 nan 8.230 nan 0.000 0.420 131 F N 2.163 122.102 119.950 -0.018 0.000 2.404 131 F HA 0.415 4.945 4.527 0.004 0.000 0.359 131 F C 0.846 176.597 175.800 -0.082 0.000 1.134 131 F CA 0.222 58.182 58.000 -0.066 0.000 1.160 131 F CB 1.335 40.286 39.000 -0.082 0.000 1.186 131 F HN 0.481 nan 8.300 nan 0.000 0.526 132 T N 2.051 116.588 114.554 -0.028 0.000 2.565 132 T HA 0.446 4.798 4.350 0.003 0.000 0.253 132 T C -0.973 173.545 174.700 -0.303 0.000 0.868 132 T CA -0.464 61.571 62.100 -0.108 0.000 1.213 132 T CB 0.741 69.614 68.868 0.009 0.000 1.518 132 T HN 0.480 nan 8.240 nan 0.000 0.474 133 H N -1.233 117.924 119.070 0.145 0.000 2.834 133 H HA 0.398 4.956 4.556 0.004 0.000 0.369 133 H C 1.262 176.630 175.328 0.066 0.000 1.174 133 H CA -0.190 55.945 56.048 0.145 0.000 1.165 133 H CB 1.517 31.432 29.762 0.255 0.000 1.820 133 H HN 0.819 nan 8.280 nan 0.000 0.558 134 G N 0.384 109.265 108.800 0.134 0.000 2.469 134 G HA2 -0.286 3.676 3.960 0.003 0.000 0.219 134 G HA3 -0.286 3.676 3.960 0.003 0.000 0.219 134 G C 1.605 176.595 174.900 0.151 0.000 1.150 134 G CA 0.955 46.103 45.100 0.080 0.000 0.763 134 G HN 0.671 nan 8.290 nan 0.000 0.561 135 G N 0.132 109.082 108.800 0.249 0.000 2.422 135 G HA2 -0.109 3.853 3.960 0.003 0.000 0.218 135 G HA3 -0.109 3.853 3.960 0.003 0.000 0.218 135 G C 1.760 176.969 174.900 0.517 0.000 1.146 135 G CA 1.200 46.511 45.100 0.352 0.000 0.769 135 G HN 0.353 nan 8.290 nan 0.000 0.547 136 V N 0.437 120.620 119.914 0.447 0.000 2.307 136 V HA -0.144 3.978 4.120 0.003 0.000 0.245 136 V C 3.005 179.135 176.094 0.061 0.000 1.045 136 V CA 1.377 63.815 62.300 0.229 0.000 1.024 136 V CB -0.360 31.556 31.823 0.154 0.000 0.651 136 V HN 0.241 nan 8.190 nan 0.000 0.449 137 V N 0.106 120.054 119.914 0.056 0.000 2.332 137 V HA -0.297 3.825 4.120 0.003 0.000 0.248 137 V C 2.569 178.652 176.094 -0.019 0.000 1.055 137 V CA 2.500 64.797 62.300 -0.006 0.000 1.038 137 V CB -0.799 31.013 31.823 -0.019 0.000 0.651 137 V HN 0.492 nan 8.190 nan 0.000 0.450 138 R N 0.087 120.567 120.500 -0.032 0.000 2.081 138 R HA -0.164 4.178 4.340 0.003 0.000 0.235 138 R C 2.331 178.508 176.300 -0.204 0.000 1.131 138 R CA 1.657 57.652 56.100 -0.176 0.000 0.960 138 R CB -0.472 29.638 30.300 -0.317 0.000 0.856 138 R HN 0.490 nan 8.270 nan 0.000 0.436 139 A N 0.153 122.958 122.820 -0.024 0.000 1.908 139 A HA -0.124 4.198 4.320 0.003 0.000 0.218 139 A C 2.256 179.990 177.584 0.250 0.000 1.181 139 A CA 1.705 53.846 52.037 0.175 0.000 0.627 139 A CB -0.572 18.497 19.000 0.116 0.000 0.818 139 A HN 0.239 nan 8.150 nan 0.000 0.445 140 V N 0.061 120.056 119.914 0.136 0.000 2.307 140 V HA -0.232 3.890 4.120 0.003 0.000 0.245 140 V C 2.563 178.817 176.094 0.267 0.000 1.045 140 V CA 1.894 64.355 62.300 0.269 0.000 1.024 140 V CB -0.725 31.109 31.823 0.019 0.000 0.651 140 V HN 0.567 nan 8.190 nan 0.000 0.449 141 L N -0.272 121.019 121.223 0.113 0.000 2.083 141 L HA -0.179 4.163 4.340 0.003 0.000 0.209 141 L C 2.716 179.631 176.870 0.074 0.000 1.083 141 L CA 1.834 56.718 54.840 0.073 0.000 0.752 141 L CB -0.611 41.447 42.059 -0.001 0.000 0.899 141 L HN 0.293 nan 8.230 nan 0.000 0.433 142 R N 0.573 121.108 120.500 0.059 0.000 2.092 142 R HA -0.146 4.196 4.340 0.003 0.000 0.231 142 R C 2.316 178.697 176.300 0.135 0.000 1.119 142 R CA 1.306 57.444 56.100 0.063 0.000 0.970 142 R CB -0.202 30.110 30.300 0.019 0.000 0.864 142 R HN 0.305 nan 8.270 nan 0.000 0.440 143 A N 0.932 123.891 122.820 0.232 0.000 1.972 143 A HA -0.076 4.246 4.320 0.003 0.000 0.219 143 A C 1.933 179.562 177.584 0.074 0.000 1.169 143 A CA 1.019 53.164 52.037 0.180 0.000 0.635 143 A CB -0.304 18.840 19.000 0.240 0.000 0.810 143 A HN 0.370 nan 8.150 nan 0.000 0.446 144 L N -1.100 120.187 121.223 0.107 0.000 2.612 144 L HA 0.219 4.561 4.340 0.003 0.000 0.230 144 L C 1.484 178.362 176.870 0.012 0.000 1.140 144 L CA 0.407 55.267 54.840 0.034 0.000 0.896 144 L CB -0.324 41.778 42.059 0.073 0.000 1.065 144 L HN 0.557 nan 8.230 nan 0.000 0.447 145 G N 0.567 109.383 108.800 0.026 0.000 2.147 145 G HA2 -0.239 3.723 3.960 0.003 0.000 0.244 145 G HA3 -0.239 3.723 3.960 0.003 0.000 0.244 145 G C -0.021 174.884 174.900 0.009 0.000 1.005 145 G CA 0.037 45.146 45.100 0.014 0.000 0.713 145 G HN 0.484 nan 8.290 nan 0.000 0.515 146 E N 0.178 120.385 120.200 0.012 0.000 2.336 146 E HA 0.435 4.787 4.350 0.003 0.000 0.267 146 E C -0.682 175.910 176.600 -0.013 0.000 0.906 146 E CA -0.807 55.592 56.400 -0.002 0.000 0.781 146 E CB 1.134 30.831 29.700 -0.004 0.000 1.261 146 E HN 0.370 nan 8.360 nan 0.000 0.436 147 D N -0.137 120.250 120.400 -0.021 0.000 2.458 147 D HA 0.115 4.757 4.640 0.003 0.000 0.243 147 D C 0.714 176.983 176.300 -0.050 0.000 1.146 147 D CA -0.277 53.702 54.000 -0.035 0.000 0.877 147 D CB 0.660 41.443 40.800 -0.029 0.000 1.176 147 D HN 0.558 nan 8.370 nan 0.000 0.461 148 G N 2.161 110.911 108.800 -0.083 0.000 3.383 148 G HA2 0.156 4.118 3.960 0.003 0.000 0.251 148 G HA3 0.156 4.118 3.960 0.003 0.000 0.251 148 G C 0.130 174.978 174.900 -0.085 0.000 1.203 148 G CA -0.511 44.530 45.100 -0.098 0.000 0.852 148 G HN 0.474 nan 8.290 nan 0.000 0.531 149 L N 1.632 122.815 121.223 -0.067 0.000 2.283 149 L HA 0.418 4.760 4.340 0.003 0.000 0.287 149 L C -0.633 176.209 176.870 -0.046 0.000 1.073 149 L CA -0.464 54.342 54.840 -0.058 0.000 0.822 149 L CB 1.382 43.410 42.059 -0.051 0.000 1.186 149 L HN -0.182 nan 8.230 nan 0.000 0.436 150 V N 4.393 124.280 119.914 -0.046 0.000 2.588 150 V HA 0.397 4.519 4.120 0.003 0.000 0.304 150 V C -2.184 173.887 176.094 -0.037 0.000 1.042 150 V CA -1.942 60.336 62.300 -0.038 0.000 0.877 150 V CB 2.085 33.884 31.823 -0.040 0.000 0.996 150 V HN 0.557 nan 8.190 nan 0.000 0.425 151 P HA 0.188 nan 4.420 nan 0.000 0.266 151 P C -2.666 174.617 177.300 -0.028 0.000 1.195 151 P CA -0.824 62.263 63.100 -0.021 0.000 0.768 151 P CB -0.091 31.605 31.700 -0.006 0.000 0.838 152 P HA 0.080 nan 4.420 nan 0.000 0.268 152 P C 0.920 178.214 177.300 -0.009 0.000 1.205 152 P CA 1.107 64.178 63.100 -0.049 0.000 0.771 152 P CB 0.273 31.957 31.700 -0.027 0.000 0.858 153 G N 1.264 110.061 108.800 -0.004 0.000 2.179 153 G HA2 -0.216 3.746 3.960 0.003 0.000 0.260 153 G HA3 -0.216 3.746 3.960 0.003 0.000 0.260 153 G C 0.342 175.269 174.900 0.046 0.000 0.977 153 G CA 0.390 45.516 45.100 0.043 0.000 0.641 153 G HN 0.784 nan 8.290 nan 0.000 0.533 154 S N -0.774 114.940 115.700 0.023 0.000 2.767 154 S HA 0.976 5.448 4.470 0.003 0.000 0.300 154 S C -0.013 174.608 174.600 0.034 0.000 1.123 154 S CA 0.393 58.615 58.200 0.036 0.000 0.992 154 S CB 2.593 65.807 63.200 0.023 0.000 1.138 154 S HN 1.993 nan 8.310 nan 0.000 0.550 155 A N -0.322 122.537 122.820 0.066 0.000 2.556 155 A HA 0.833 5.155 4.320 0.003 0.000 0.294 155 A C -1.223 176.387 177.584 0.044 0.000 1.091 155 A CA -0.785 51.299 52.037 0.079 0.000 0.704 155 A CB 1.681 20.799 19.000 0.197 0.000 1.300 155 A HN 1.579 nan 8.150 nan 0.000 0.406 156 V N 0.669 120.556 119.914 -0.046 0.000 2.638 156 V HA 0.771 4.893 4.120 0.003 0.000 0.306 156 V C -0.133 175.723 176.094 -0.397 0.000 1.052 156 V CA 0.064 62.255 62.300 -0.181 0.000 0.885 156 V CB 1.532 33.281 31.823 -0.122 0.000 0.999 156 V HN 1.872 nan 8.190 nan 0.000 0.424 157 A N 6.207 128.583 122.820 -0.740 0.000 2.290 157 A HA 0.857 5.179 4.320 0.003 0.000 0.310 157 A C -0.421 176.860 177.584 -0.504 0.000 1.202 157 A CA -0.056 51.335 52.037 -1.077 0.000 0.837 157 A CB 1.305 19.158 19.000 -1.911 0.000 1.139 157 A HN 1.898 nan 8.150 nan 0.000 0.509 158 V N -0.212 119.507 119.914 -0.325 0.000 2.914 158 V HA 0.714 4.836 4.120 0.003 0.000 0.314 158 V C -0.874 175.200 176.094 -0.035 0.000 1.084 158 V CA -0.830 61.402 62.300 -0.113 0.000 0.963 158 V CB 2.066 33.902 31.823 0.022 0.000 1.025 158 V HN 0.760 nan 8.190 nan 0.000 0.432 159 D N 3.835 124.242 120.400 0.012 0.000 2.499 159 D HA 0.182 4.824 4.640 0.003 0.000 0.225 159 D C -0.335 176.023 176.300 0.096 0.000 1.124 159 D CA -0.387 53.636 54.000 0.039 0.000 0.938 159 D CB 0.360 41.157 40.800 -0.005 0.000 1.014 159 D HN 0.761 nan 8.370 nan 0.000 0.517 160 W N 5.460 126.731 121.300 -0.049 0.000 2.210 160 W HA 0.236 4.897 4.660 0.003 0.000 0.330 160 W C -2.188 174.304 176.519 -0.044 0.000 1.334 160 W CA -1.618 55.702 57.345 -0.041 0.000 1.227 160 W CB 1.415 30.861 29.460 -0.023 0.000 1.178 160 W HN 0.342 nan 8.180 nan 0.000 0.560 161 P HA 0.275 nan 4.420 nan 0.000 0.209 161 P C -0.226 176.686 177.300 -0.648 0.000 1.872 161 P CA -0.079 62.192 63.100 -1.381 0.000 1.020 161 P CB 0.529 31.009 31.700 -2.033 0.000 1.813 162 R N 0.961 121.279 120.500 -0.303 0.000 2.086 162 R HA 0.311 4.653 4.340 0.003 0.000 0.194 162 R C 1.068 177.303 176.300 -0.109 0.000 1.312 162 R CA 0.198 56.184 56.100 -0.191 0.000 1.145 162 R CB 0.114 30.336 30.300 -0.131 0.000 1.050 162 R HN 0.221 nan 8.270 nan 0.000 0.479 163 R N -0.175 120.292 120.500 -0.055 0.000 2.810 163 R HA 0.475 4.817 4.340 0.003 0.000 0.266 163 R C -1.224 175.067 176.300 -0.016 0.000 1.061 163 R CA -0.866 55.216 56.100 -0.031 0.000 0.943 163 R CB 1.092 31.368 30.300 -0.040 0.000 1.237 163 R HN -0.142 nan 8.270 nan 0.000 0.459 164 V N 2.222 122.120 119.914 -0.026 0.000 2.583 164 V HA 0.154 4.276 4.120 0.003 0.000 0.287 164 V C 1.070 177.119 176.094 -0.075 0.000 1.051 164 V CA -0.292 61.976 62.300 -0.053 0.000 1.010 164 V CB 1.224 33.017 31.823 -0.050 0.000 0.988 164 V HN 0.642 nan 8.190 nan 0.000 0.478 165 L N 4.568 125.716 121.223 -0.124 0.000 2.262 165 L HA 0.376 4.718 4.340 0.003 0.000 0.197 165 L C 0.376 177.174 176.870 -0.121 0.000 1.073 165 L CA 0.830 55.597 54.840 -0.120 0.000 0.800 165 L CB 0.528 42.493 42.059 -0.156 0.000 0.987 165 L HN 0.502 nan 8.230 nan 0.000 0.470 166 V N -0.213 119.587 119.914 -0.191 0.000 3.098 166 V HA 0.397 4.519 4.120 0.003 0.000 0.294 166 V C -1.570 174.424 176.094 -0.166 0.000 1.351 166 V CA -0.655 61.561 62.300 -0.140 0.000 0.999 166 V CB 2.374 34.144 31.823 -0.088 0.000 1.104 166 V HN 0.171 nan 8.190 nan 0.000 0.438 167 R N 4.862 125.317 120.500 -0.075 0.000 2.288 167 R HA 0.557 4.899 4.340 0.003 0.000 0.326 167 R C -1.224 175.084 176.300 0.014 0.000 0.959 167 R CA -0.737 55.334 56.100 -0.049 0.000 0.834 167 R CB 1.751 32.030 30.300 -0.036 0.000 1.157 167 R HN 0.551 nan 8.270 nan 0.000 0.470 168 L N 3.121 124.382 121.223 0.063 0.000 2.257 168 L HA 0.584 4.926 4.340 0.003 0.000 0.290 168 L C -0.663 176.260 176.870 0.089 0.000 1.044 168 L CA 0.016 54.931 54.840 0.125 0.000 0.810 168 L CB 1.081 43.301 42.059 0.269 0.000 1.193 168 L HN 0.771 nan 8.230 nan 0.000 0.425 169 A N 0.000 122.859 122.820 0.065 0.000 2.254 169 A HA 0.000 4.322 4.320 0.003 0.000 0.244 169 A CA 0.000 52.066 52.037 0.048 0.000 0.836 169 A CB 0.000 19.018 19.000 0.029 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486