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 2anx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMQISSNGIT RLKREEGERL KAYSDSRGIP TIGVGHTGKV DGNSVASGMT DATA SEQUENCE ITAEKSSELL KEDLQWVEDA ISSLVRVPLN QNQYDAMCSL IFNIGKSAFA DATA SEQUENCE GSTVLRQLNL KNYQAAADAF LLWKKAGKDP DILLPRRRRE RALFLS 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 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 M N 2.422 121.912 119.600 -0.183 0.000 2.245 2 M HA 0.426 4.907 4.480 0.001 0.000 0.344 2 M C -0.146 175.894 176.300 -0.433 0.000 1.170 2 M CA 0.507 55.571 55.300 -0.393 0.000 1.135 2 M CB 0.570 32.789 32.600 -0.635 0.000 1.574 2 M HN 0.725 nan 8.290 nan 0.000 0.452 3 Q N 2.247 121.760 119.800 -0.478 0.000 2.511 3 Q HA 0.593 4.934 4.340 0.001 0.000 0.289 3 Q C -0.988 174.930 176.000 -0.136 0.000 1.021 3 Q CA -1.018 54.661 55.803 -0.208 0.000 0.785 3 Q CB 1.937 30.623 28.738 -0.086 0.000 1.472 3 Q HN 0.751 nan 8.270 nan 0.000 0.411 4 I N 2.366 123.003 120.570 0.111 0.000 2.752 4 I HA 0.003 4.174 4.170 0.001 0.000 0.287 4 I C 0.305 176.423 176.117 0.001 0.000 1.188 4 I CA 0.310 61.677 61.300 0.111 0.000 1.427 4 I CB 0.853 38.883 38.000 0.050 0.000 1.365 4 I HN 0.882 nan 8.210 nan 0.000 0.585 5 S N 4.187 119.887 115.700 -0.001 0.000 2.681 5 S HA 0.233 4.704 4.470 0.001 0.000 0.270 5 S C 0.996 175.579 174.600 -0.027 0.000 1.209 5 S CA -0.262 57.921 58.200 -0.027 0.000 0.988 5 S CB 1.639 64.823 63.200 -0.027 0.000 1.006 5 S HN 0.712 nan 8.310 nan 0.000 0.558 6 S N 1.185 116.866 115.700 -0.031 0.000 2.382 6 S HA -0.137 4.334 4.470 0.001 0.000 0.228 6 S C 1.839 176.423 174.600 -0.026 0.000 1.027 6 S CA 1.578 59.760 58.200 -0.030 0.000 0.991 6 S CB -0.916 62.267 63.200 -0.028 0.000 0.823 6 S HN 0.853 nan 8.310 nan 0.000 0.469 7 N N 1.553 120.239 118.700 -0.022 0.000 2.120 7 N HA -0.077 4.663 4.740 0.001 0.000 0.188 7 N C 1.753 177.254 175.510 -0.015 0.000 1.024 7 N CA 1.702 54.742 53.050 -0.017 0.000 0.852 7 N CB -0.817 37.661 38.487 -0.015 0.000 1.003 7 N HN 0.336 nan 8.380 nan 0.000 0.424 8 G N 0.744 109.536 108.800 -0.012 0.000 2.418 8 G HA2 -0.157 3.804 3.960 0.001 0.000 0.217 8 G HA3 -0.157 3.804 3.960 0.001 0.000 0.217 8 G C 1.482 176.357 174.900 -0.041 0.000 1.158 8 G CA 0.676 45.768 45.100 -0.012 0.000 0.771 8 G HN 0.283 nan 8.290 nan 0.000 0.545 9 I N 1.328 121.867 120.570 -0.051 0.000 2.179 9 I HA -0.131 4.039 4.170 0.001 0.000 0.242 9 I C 2.930 179.013 176.117 -0.056 0.000 1.088 9 I CA 1.583 62.840 61.300 -0.072 0.000 1.357 9 I CB -1.434 36.526 38.000 -0.067 0.000 1.051 9 I HN 0.126 nan 8.210 nan 0.000 0.409 10 T N 0.833 115.365 114.554 -0.036 0.000 2.684 10 T HA -0.195 4.155 4.350 0.001 0.000 0.267 10 T C 2.080 176.768 174.700 -0.019 0.000 1.036 10 T CA 1.431 63.516 62.100 -0.025 0.000 1.148 10 T CB -0.235 68.622 68.868 -0.018 0.000 0.863 10 T HN 0.301 nan 8.240 nan 0.000 0.436 11 R N 0.155 120.646 120.500 -0.016 0.000 2.092 11 R HA 0.027 4.368 4.340 0.001 0.000 0.231 11 R C 2.363 178.660 176.300 -0.005 0.000 1.119 11 R CA 0.843 56.940 56.100 -0.005 0.000 0.970 11 R CB -0.489 29.813 30.300 0.003 0.000 0.864 11 R HN 0.213 nan 8.270 nan 0.000 0.440 12 L N 1.604 122.809 121.223 -0.031 0.000 2.056 12 L HA -0.134 4.207 4.340 0.001 0.000 0.207 12 L C 1.692 178.544 176.870 -0.030 0.000 1.078 12 L CA 1.820 56.632 54.840 -0.047 0.000 0.749 12 L CB -0.259 41.715 42.059 -0.140 0.000 0.901 12 L HN -0.030 nan 8.230 nan 0.000 0.433 13 K N -0.840 119.537 120.400 -0.038 0.000 2.063 13 K HA -0.133 4.187 4.320 0.001 0.000 0.208 13 K C 2.019 178.626 176.600 0.012 0.000 1.048 13 K CA 1.212 57.492 56.287 -0.012 0.000 0.928 13 K CB -0.142 32.348 32.500 -0.016 0.000 0.713 13 K HN 0.281 nan 8.250 nan 0.000 0.442 14 R N 0.756 121.261 120.500 0.008 0.000 2.236 14 R HA -0.014 4.326 4.340 0.001 0.000 0.208 14 R C 1.765 178.083 176.300 0.029 0.000 1.036 14 R CA 0.678 56.787 56.100 0.016 0.000 1.001 14 R CB 0.007 30.313 30.300 0.010 0.000 0.896 14 R HN 0.279 nan 8.270 nan 0.000 0.464 15 E N 0.752 120.976 120.200 0.039 0.000 2.076 15 E HA -0.096 4.255 4.350 0.001 0.000 0.190 15 E C 1.665 178.311 176.600 0.076 0.000 0.979 15 E CA 0.803 57.239 56.400 0.059 0.000 0.807 15 E CB 0.233 29.976 29.700 0.073 0.000 0.761 15 E HN 0.278 nan 8.360 nan 0.000 0.454 16 E N 0.115 120.369 120.200 0.090 0.000 2.170 16 E HA 0.096 4.447 4.350 0.001 0.000 0.191 16 E C 0.841 177.499 176.600 0.097 0.000 0.981 16 E CA 0.724 57.200 56.400 0.127 0.000 0.830 16 E CB 0.279 30.097 29.700 0.196 0.000 0.775 16 E HN 0.217 nan 8.360 nan 0.000 0.470 17 G N 2.041 110.880 108.800 0.065 0.000 2.777 17 G HA2 -0.219 3.741 3.960 0.001 0.000 0.686 17 G HA3 -0.219 3.741 3.960 0.001 0.000 0.686 17 G C -0.774 174.158 174.900 0.053 0.000 1.177 17 G CA -0.086 45.039 45.100 0.040 0.000 0.775 17 G HN 0.132 nan 8.290 nan 0.000 0.613 18 E N 0.645 120.863 120.200 0.030 0.000 2.199 18 E HA 0.736 5.086 4.350 0.001 0.000 0.269 18 E C 0.031 176.642 176.600 0.018 0.000 0.899 18 E CA -1.081 55.344 56.400 0.042 0.000 0.772 18 E CB 1.019 30.735 29.700 0.028 0.000 1.155 18 E HN 0.587 nan 8.360 nan 0.000 0.408 19 R N 4.560 125.093 120.500 0.054 0.000 2.502 19 R HA 0.289 4.629 4.340 0.001 0.000 0.298 19 R C 0.376 176.737 176.300 0.102 0.000 1.018 19 R CA -0.364 55.751 56.100 0.024 0.000 0.899 19 R CB 1.032 31.256 30.300 -0.127 0.000 1.181 19 R HN 0.571 nan 8.270 nan 0.000 0.444 20 L N 1.484 122.746 121.223 0.064 0.000 2.591 20 L HA 0.151 4.491 4.340 0.001 0.000 0.228 20 L C 0.230 177.146 176.870 0.076 0.000 1.133 20 L CA 0.889 55.768 54.840 0.064 0.000 0.880 20 L CB -0.116 41.965 42.059 0.036 0.000 1.033 20 L HN 0.305 nan 8.230 nan 0.000 0.450 21 K N 0.712 121.168 120.400 0.093 0.000 2.221 21 K HA 0.567 4.888 4.320 0.001 0.000 0.258 21 K C -0.119 176.588 176.600 0.179 0.000 0.944 21 K CA -0.576 55.772 56.287 0.103 0.000 0.823 21 K CB 2.275 34.818 32.500 0.073 0.000 1.113 21 K HN -0.068 nan 8.250 nan 0.000 0.431 22 A N 2.717 125.624 122.820 0.146 0.000 2.531 22 A HA 0.232 4.552 4.320 0.001 0.000 0.236 22 A C -0.663 177.050 177.584 0.216 0.000 1.062 22 A CA 0.401 52.525 52.037 0.145 0.000 0.760 22 A CB -0.339 18.696 19.000 0.059 0.000 0.995 22 A HN 0.745 nan 8.150 nan 0.000 0.501 23 Y N -1.147 119.172 120.300 0.031 0.000 2.655 23 Y HA 0.728 5.278 4.550 0.001 0.000 0.336 23 Y C -0.261 175.652 175.900 0.022 0.000 1.154 23 Y CA -1.064 57.051 58.100 0.024 0.000 1.055 23 Y CB 0.879 39.354 38.460 0.025 0.000 1.295 23 Y HN 0.384 nan 8.280 nan 0.000 0.465 24 S N 2.392 118.115 115.700 0.039 0.000 2.442 24 S HA 0.209 4.680 4.470 0.001 0.000 0.297 24 S C -0.729 173.895 174.600 0.040 0.000 1.131 24 S CA -0.813 57.354 58.200 -0.056 0.000 1.092 24 S CB 0.383 63.587 63.200 0.008 0.000 0.998 24 S HN 0.747 nan 8.310 nan 0.000 0.478 25 D N 1.769 122.125 120.400 -0.073 0.000 2.372 25 D HA 0.026 4.666 4.640 0.001 0.000 0.243 25 D C 1.356 177.704 176.300 0.081 0.000 1.297 25 D CA -0.209 53.844 54.000 0.089 0.000 0.958 25 D CB 0.105 40.918 40.800 0.023 0.000 1.114 25 D HN 0.373 nan 8.370 nan 0.000 0.496 26 S N -0.724 115.028 115.700 0.087 0.000 2.474 26 S HA -0.141 4.329 4.470 0.001 0.000 0.235 26 S C 1.514 176.132 174.600 0.029 0.000 0.997 26 S CA 0.448 58.682 58.200 0.057 0.000 0.949 26 S CB -0.208 63.023 63.200 0.052 0.000 0.766 26 S HN 0.418 nan 8.310 nan 0.000 0.517 27 R N 0.653 121.161 120.500 0.014 0.000 2.280 27 R HA 0.404 4.745 4.340 0.001 0.000 0.195 27 R C 1.648 177.943 176.300 -0.009 0.000 0.935 27 R CA 0.635 56.733 56.100 -0.002 0.000 1.033 27 R CB -0.160 30.132 30.300 -0.014 0.000 0.964 27 R HN 0.554 nan 8.270 nan 0.000 0.489 28 G N 0.019 108.812 108.800 -0.011 0.000 2.168 28 G HA2 -0.195 3.765 3.960 0.001 0.000 0.197 28 G HA3 -0.195 3.765 3.960 0.001 0.000 0.197 28 G C -0.027 174.847 174.900 -0.044 0.000 0.997 28 G CA -0.479 44.609 45.100 -0.019 0.000 0.658 28 G HN 0.166 nan 8.290 nan 0.000 0.513 29 I N 2.207 122.737 120.570 -0.065 0.000 2.371 29 I HA 0.282 4.453 4.170 0.001 0.000 0.290 29 I C -1.975 174.053 176.117 -0.149 0.000 1.028 29 I CA -2.233 59.011 61.300 -0.094 0.000 1.345 29 I CB 1.287 39.231 38.000 -0.094 0.000 1.407 29 I HN -0.149 nan 8.210 nan 0.000 0.501 30 P HA 0.099 nan 4.420 nan 0.000 0.267 30 P C -0.826 176.331 177.300 -0.238 0.000 1.205 30 P CA 0.223 63.217 63.100 -0.176 0.000 0.765 30 P CB 0.586 32.226 31.700 -0.099 0.000 0.828 31 T N 3.457 117.768 114.554 -0.405 0.000 2.900 31 T HA 0.719 5.069 4.350 0.001 0.000 0.303 31 T C -0.603 173.924 174.700 -0.288 0.000 1.142 31 T CA -0.380 61.474 62.100 -0.408 0.000 1.007 31 T CB 1.273 69.749 68.868 -0.654 0.000 1.156 31 T HN 0.275 nan 8.240 nan 0.000 0.490 32 I N -0.046 120.537 120.570 0.023 0.000 3.181 32 I HA 0.588 4.758 4.170 0.001 0.000 0.311 32 I C 0.627 176.882 176.117 0.230 0.000 1.287 32 I CA 0.189 61.598 61.300 0.182 0.000 0.958 32 I CB 1.692 39.777 38.000 0.141 0.000 1.294 32 I HN 0.902 nan 8.210 nan 0.000 0.467 33 G N 2.977 111.897 108.800 0.199 0.000 2.556 33 G HA2 -0.232 3.729 3.960 0.001 0.000 0.283 33 G HA3 -0.232 3.729 3.960 0.001 0.000 0.283 33 G C -0.480 174.530 174.900 0.182 0.000 1.177 33 G CA 0.098 45.287 45.100 0.148 0.000 0.978 33 G HN 0.937 nan 8.290 nan 0.000 0.554 34 V N 1.588 121.606 119.914 0.172 0.000 2.204 34 V HA 0.582 4.702 4.120 0.001 0.000 0.264 34 V C 1.335 177.614 176.094 0.307 0.000 1.106 34 V CA 0.908 63.325 62.300 0.195 0.000 0.947 34 V CB -0.192 31.689 31.823 0.096 0.000 1.164 34 V HN 2.699 nan 8.190 nan 0.000 0.461 35 G N 2.566 111.550 108.800 0.307 0.000 2.160 35 G HA2 -0.303 3.658 3.960 0.001 0.000 0.251 35 G HA3 -0.303 3.658 3.960 0.001 0.000 0.251 35 G C 0.086 175.131 174.900 0.241 0.000 1.008 35 G CA 0.505 45.773 45.100 0.280 0.000 0.724 35 G HN 0.914 nan 8.290 nan 0.000 0.514 36 H N 1.518 120.671 119.070 0.137 0.000 2.800 36 H HA 0.558 5.114 4.556 0.001 0.000 0.291 36 H C 0.952 176.300 175.328 0.033 0.000 1.076 36 H CA 0.920 57.026 56.048 0.096 0.000 1.452 36 H CB 0.516 30.327 29.762 0.081 0.000 1.461 36 H HN 0.391 nan 8.280 nan 0.000 0.488 37 T N 1.790 116.081 114.554 -0.439 0.000 2.950 37 T HA 0.796 5.146 4.350 0.001 0.000 0.288 37 T C 0.564 175.009 174.700 -0.425 0.000 1.035 37 T CA -0.131 61.783 62.100 -0.309 0.000 1.028 37 T CB 2.032 70.788 68.868 -0.187 0.000 1.109 37 T HN 0.921 nan 8.240 nan 0.000 0.514 38 G N 0.858 109.528 108.800 -0.216 0.000 2.250 38 G HA2 0.154 4.115 3.960 0.001 0.000 0.196 38 G HA3 0.154 4.115 3.960 0.001 0.000 0.196 38 G C -1.738 173.159 174.900 -0.006 0.000 1.308 38 G CA -0.928 44.054 45.100 -0.197 0.000 1.207 38 G HN 0.827 nan 8.290 nan 0.000 0.505 39 K N 0.181 120.623 120.400 0.069 0.000 2.413 39 K HA 0.649 4.970 4.320 0.001 0.000 0.257 39 K C -1.259 175.494 176.600 0.255 0.000 0.946 39 K CA -0.621 55.743 56.287 0.129 0.000 0.823 39 K CB 2.682 35.235 32.500 0.089 0.000 1.109 39 K HN 0.495 nan 8.250 nan 0.000 0.427 40 V N 2.756 122.752 119.914 0.137 0.000 2.569 40 V HA 0.108 4.228 4.120 0.001 0.000 0.301 40 V C -0.395 175.722 176.094 0.038 0.000 1.044 40 V CA -0.807 61.536 62.300 0.070 0.000 0.874 40 V CB 1.552 33.404 31.823 0.048 0.000 1.002 40 V HN 0.854 nan 8.190 nan 0.000 0.424 41 D N 3.902 124.315 120.400 0.021 0.000 2.837 41 D HA -0.200 4.441 4.640 0.001 0.000 0.230 41 D C 1.303 177.616 176.300 0.022 0.000 1.152 41 D CA 1.918 55.928 54.000 0.016 0.000 0.736 41 D CB -1.097 39.709 40.800 0.010 0.000 1.084 41 D HN 1.552 nan 8.370 nan 0.000 0.429 42 G N -1.075 107.743 108.800 0.031 0.000 2.176 42 G HA2 -0.306 3.655 3.960 0.001 0.000 0.253 42 G HA3 -0.306 3.655 3.960 0.001 0.000 0.253 42 G C 0.085 175.001 174.900 0.027 0.000 0.979 42 G CA 0.230 45.347 45.100 0.028 0.000 0.641 42 G HN 0.437 nan 8.290 nan 0.000 0.530 43 N N 0.284 119.003 118.700 0.032 0.000 2.272 43 N HA 0.603 5.343 4.740 0.001 0.000 0.305 43 N C 0.213 175.743 175.510 0.034 0.000 1.103 43 N CA 0.235 53.301 53.050 0.028 0.000 0.791 43 N CB 1.757 40.258 38.487 0.024 0.000 1.356 43 N HN 0.519 nan 8.380 nan 0.000 0.486 44 S N -0.338 115.375 115.700 0.021 0.000 2.562 44 S HA 0.200 4.671 4.470 0.001 0.000 0.281 44 S C 0.490 175.102 174.600 0.020 0.000 1.333 44 S CA -0.802 57.408 58.200 0.016 0.000 1.052 44 S CB 0.311 63.510 63.200 -0.001 0.000 0.884 44 S HN 0.278 nan 8.310 nan 0.000 0.506 45 V N 2.874 122.801 119.914 0.023 0.000 2.584 45 V HA 0.428 4.549 4.120 0.001 0.000 0.303 45 V C 0.775 176.867 176.094 -0.003 0.000 1.035 45 V CA 1.053 63.365 62.300 0.020 0.000 1.172 45 V CB -0.715 31.113 31.823 0.009 0.000 0.896 45 V HN 1.258 nan 8.190 nan 0.000 0.486 46 A N 4.080 126.903 122.820 0.005 0.000 2.608 46 A HA 0.645 4.965 4.320 0.001 0.000 0.292 46 A C -0.197 177.395 177.584 0.014 0.000 1.066 46 A CA -0.320 51.718 52.037 0.001 0.000 0.676 46 A CB 1.380 20.383 19.000 0.004 0.000 1.277 46 A HN 0.800 nan 8.150 nan 0.000 0.413 47 S N -0.218 115.491 115.700 0.015 0.000 2.626 47 S HA 0.397 4.868 4.470 0.001 0.000 0.303 47 S C 1.483 176.099 174.600 0.027 0.000 1.256 47 S CA 2.016 60.232 58.200 0.027 0.000 1.069 47 S CB -0.245 62.970 63.200 0.024 0.000 0.807 47 S HN 2.652 nan 8.310 nan 0.000 0.500 48 G N 4.076 112.897 108.800 0.034 0.000 2.232 48 G HA2 -0.246 3.714 3.960 0.001 0.000 0.226 48 G HA3 -0.246 3.714 3.960 0.001 0.000 0.226 48 G C 0.192 175.111 174.900 0.032 0.000 0.996 48 G CA 0.142 45.260 45.100 0.030 0.000 0.626 48 G HN 0.822 nan 8.290 nan 0.000 0.509 49 M N 2.196 121.817 119.600 0.036 0.000 2.219 49 M HA 0.538 5.018 4.480 0.001 0.000 0.353 49 M C 0.073 176.400 176.300 0.045 0.000 1.304 49 M CA 0.813 56.136 55.300 0.038 0.000 1.115 49 M CB 0.900 33.524 32.600 0.041 0.000 1.664 49 M HN 0.259 nan 8.290 nan 0.000 0.459 50 T N 6.465 121.041 114.554 0.038 0.000 2.893 50 T HA 0.728 5.079 4.350 0.001 0.000 0.293 50 T C -0.830 173.887 174.700 0.030 0.000 1.027 50 T CA -0.836 61.287 62.100 0.038 0.000 0.988 50 T CB 0.843 69.730 68.868 0.030 0.000 1.043 50 T HN 0.707 nan 8.240 nan 0.000 0.461 51 I N 1.102 121.690 120.570 0.030 0.000 3.145 51 I HA 0.800 4.971 4.170 0.001 0.000 0.313 51 I C 0.250 176.375 176.117 0.013 0.000 1.122 51 I CA -1.163 60.147 61.300 0.017 0.000 0.987 51 I CB 2.156 40.163 38.000 0.012 0.000 1.236 51 I HN 0.662 nan 8.210 nan 0.000 0.453 52 T N -0.011 114.545 114.554 0.003 0.000 2.847 52 T HA 0.572 4.923 4.350 0.001 0.000 0.279 52 T C 1.070 175.769 174.700 -0.002 0.000 0.984 52 T CA -0.088 62.012 62.100 0.001 0.000 0.988 52 T CB 1.583 70.449 68.868 -0.004 0.000 1.040 52 T HN 0.859 nan 8.240 nan 0.000 0.528 53 A N -0.127 122.691 122.820 -0.002 0.000 1.930 53 A HA -0.041 4.279 4.320 0.001 0.000 0.217 53 A C 2.282 179.858 177.584 -0.013 0.000 1.175 53 A CA 1.743 53.777 52.037 -0.005 0.000 0.627 53 A CB -1.129 17.868 19.000 -0.005 0.000 0.815 53 A HN 1.046 nan 8.150 nan 0.000 0.443 54 E N -0.157 120.034 120.200 -0.015 0.000 2.058 54 E HA -0.297 4.054 4.350 0.001 0.000 0.194 54 E C 1.998 178.581 176.600 -0.028 0.000 0.997 54 E CA 1.753 58.141 56.400 -0.020 0.000 0.801 54 E CB -0.110 29.580 29.700 -0.018 0.000 0.746 54 E HN 0.414 nan 8.360 nan 0.000 0.450 55 K N 0.583 120.967 120.400 -0.028 0.000 2.097 55 K HA -0.073 4.247 4.320 0.001 0.000 0.205 55 K C 2.139 178.705 176.600 -0.057 0.000 1.050 55 K CA 1.504 57.765 56.287 -0.043 0.000 0.938 55 K CB -0.570 31.908 32.500 -0.037 0.000 0.718 55 K HN 0.059 nan 8.250 nan 0.000 0.442 56 S N -0.617 115.061 115.700 -0.036 0.000 2.368 56 S HA -0.108 4.363 4.470 0.001 0.000 0.225 56 S C 1.914 176.491 174.600 -0.038 0.000 1.030 56 S CA 1.842 60.025 58.200 -0.028 0.000 0.999 56 S CB -0.426 62.775 63.200 0.002 0.000 0.844 56 S HN 0.424 nan 8.310 nan 0.000 0.459 57 S N 1.090 116.767 115.700 -0.038 0.000 2.383 57 S HA -0.034 4.436 4.470 0.001 0.000 0.227 57 S C 1.785 176.353 174.600 -0.054 0.000 1.026 57 S CA 1.145 59.318 58.200 -0.046 0.000 0.981 57 S CB -0.360 62.816 63.200 -0.040 0.000 0.818 57 S HN 0.631 nan 8.310 nan 0.000 0.472 58 E N 0.970 121.139 120.200 -0.052 0.000 2.106 58 E HA -0.043 4.307 4.350 0.001 0.000 0.192 58 E C 1.989 178.550 176.600 -0.065 0.000 0.984 58 E CA 0.725 57.094 56.400 -0.052 0.000 0.806 58 E CB -0.257 29.416 29.700 -0.046 0.000 0.750 58 E HN 0.404 nan 8.360 nan 0.000 0.458 59 L N 0.552 121.715 121.223 -0.101 0.000 2.046 59 L HA -0.197 4.144 4.340 0.001 0.000 0.208 59 L C 2.529 179.375 176.870 -0.040 0.000 1.077 59 L CA 0.519 55.268 54.840 -0.153 0.000 0.747 59 L CB -0.338 41.507 42.059 -0.357 0.000 0.896 59 L HN 0.191 nan 8.230 nan 0.000 0.432 60 L N 0.025 121.224 121.223 -0.040 0.000 2.046 60 L HA -0.196 4.144 4.340 0.001 0.000 0.208 60 L C 2.473 179.294 176.870 -0.082 0.000 1.077 60 L CA 1.795 56.602 54.840 -0.056 0.000 0.747 60 L CB -0.515 41.477 42.059 -0.111 0.000 0.896 60 L HN 0.081 nan 8.230 nan 0.000 0.432 61 K N -0.706 119.651 120.400 -0.072 0.000 2.103 61 K HA -0.238 4.083 4.320 0.001 0.000 0.207 61 K C 2.067 178.649 176.600 -0.031 0.000 1.048 61 K CA 1.548 57.798 56.287 -0.063 0.000 0.930 61 K CB -0.125 32.346 32.500 -0.049 0.000 0.716 61 K HN 0.267 nan 8.250 nan 0.000 0.444 62 E N 1.425 121.625 120.200 -0.001 0.000 2.072 62 E HA -0.152 4.198 4.350 0.001 0.000 0.190 62 E C 1.303 177.958 176.600 0.091 0.000 0.982 62 E CA 1.420 57.844 56.400 0.041 0.000 0.803 62 E CB -0.106 29.622 29.700 0.046 0.000 0.755 62 E HN 0.140 nan 8.360 nan 0.000 0.453 63 D N -0.132 120.347 120.400 0.131 0.000 2.263 63 D HA -0.103 4.537 4.640 0.001 0.000 0.208 63 D C 1.503 177.896 176.300 0.155 0.000 0.971 63 D CA 0.533 54.678 54.000 0.242 0.000 0.867 63 D CB -0.003 41.008 40.800 0.351 0.000 0.929 63 D HN 0.273 nan 8.370 nan 0.000 0.492 64 L N 0.539 121.735 121.223 -0.045 0.000 2.610 64 L HA -0.023 4.317 4.340 0.001 0.000 0.232 64 L C 2.316 179.043 176.870 -0.237 0.000 1.149 64 L CA 0.153 54.839 54.840 -0.257 0.000 0.872 64 L CB -0.119 41.783 42.059 -0.262 0.000 0.992 64 L HN -0.018 nan 8.230 nan 0.000 0.447 65 Q N 0.797 120.566 119.800 -0.052 0.000 2.135 65 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 65 Q C 2.158 178.182 176.000 0.039 0.000 0.981 65 Q CA 2.243 58.053 55.803 0.013 0.000 0.856 65 Q CB -0.198 28.587 28.738 0.080 0.000 0.902 65 Q HN 0.741 nan 8.270 nan 0.000 0.425 66 W N -0.602 120.731 121.300 0.054 0.000 2.402 66 W HA -0.078 4.582 4.660 0.001 0.000 0.286 66 W C 1.342 177.875 176.519 0.024 0.000 1.221 66 W CA 0.624 57.992 57.345 0.038 0.000 1.257 66 W CB -0.773 28.706 29.460 0.032 0.000 1.120 66 W HN -0.021 nan 8.180 nan 0.000 0.551 67 V N 2.133 121.622 119.914 -0.708 0.000 2.307 67 V HA -0.285 3.835 4.120 0.001 0.000 0.245 67 V C 2.536 178.439 176.094 -0.319 0.000 1.045 67 V CA 2.494 64.374 62.300 -0.700 0.000 1.024 67 V CB -0.941 30.337 31.823 -0.908 0.000 0.651 67 V HN 0.090 nan 8.190 nan 0.000 0.449 68 E N 0.050 120.123 120.200 -0.211 0.000 2.118 68 E HA -0.252 4.098 4.350 0.001 0.000 0.195 68 E C 1.927 178.540 176.600 0.021 0.000 0.992 68 E CA 1.544 57.919 56.400 -0.042 0.000 0.804 68 E CB -0.217 29.512 29.700 0.050 0.000 0.741 68 E HN 0.591 nan 8.360 nan 0.000 0.458 69 D N 0.351 120.773 120.400 0.037 0.000 2.144 69 D HA -0.086 4.555 4.640 0.001 0.000 0.200 69 D C 1.883 178.240 176.300 0.095 0.000 0.978 69 D CA 1.185 55.234 54.000 0.082 0.000 0.833 69 D CB -0.244 40.622 40.800 0.111 0.000 0.961 69 D HN 0.165 nan 8.370 nan 0.000 0.470 70 A N 0.702 123.580 122.820 0.097 0.000 1.902 70 A HA -0.134 4.187 4.320 0.001 0.000 0.217 70 A C 2.351 180.009 177.584 0.124 0.000 1.181 70 A CA 0.904 53.023 52.037 0.136 0.000 0.623 70 A CB -0.704 18.397 19.000 0.168 0.000 0.818 70 A HN 0.187 nan 8.150 nan 0.000 0.443 71 I N -0.358 120.222 120.570 0.017 0.000 2.179 71 I HA -0.231 3.940 4.170 0.001 0.000 0.242 71 I C 2.700 178.887 176.117 0.116 0.000 1.088 71 I CA 1.498 62.820 61.300 0.037 0.000 1.357 71 I CB -0.358 37.562 38.000 -0.133 0.000 1.051 71 I HN 0.219 nan 8.210 nan 0.000 0.409 72 S N 0.526 116.294 115.700 0.113 0.000 2.383 72 S HA -0.174 4.296 4.470 0.001 0.000 0.229 72 S C 2.146 176.806 174.600 0.099 0.000 1.030 72 S CA 1.844 60.112 58.200 0.113 0.000 1.002 72 S CB -0.288 62.970 63.200 0.097 0.000 0.829 72 S HN 0.628 nan 8.310 nan 0.000 0.467 73 S N 0.725 116.485 115.700 0.100 0.000 2.446 73 S HA 0.209 4.680 4.470 0.001 0.000 0.225 73 S C 1.601 176.254 174.600 0.089 0.000 1.016 73 S CA 0.381 58.634 58.200 0.087 0.000 0.943 73 S CB -0.250 63.001 63.200 0.086 0.000 0.786 73 S HN 0.400 nan 8.310 nan 0.000 0.508 74 L N 0.858 122.153 121.223 0.120 0.000 2.537 74 L HA 0.361 4.702 4.340 0.001 0.000 0.224 74 L C -0.113 176.816 176.870 0.098 0.000 1.065 74 L CA -0.009 54.892 54.840 0.102 0.000 0.860 74 L CB 0.406 42.549 42.059 0.140 0.000 1.086 74 L HN 0.124 nan 8.230 nan 0.000 0.482 75 V N 1.598 121.598 119.914 0.144 0.000 2.406 75 V HA 0.241 4.362 4.120 0.001 0.000 0.272 75 V C 0.454 176.611 176.094 0.104 0.000 1.043 75 V CA -0.367 62.015 62.300 0.137 0.000 0.915 75 V CB 1.228 33.166 31.823 0.192 0.000 0.988 75 V HN 0.286 nan 8.190 nan 0.000 0.466 76 R N 3.281 123.828 120.500 0.077 0.000 2.662 76 R HA 0.302 4.642 4.340 0.001 0.000 0.396 76 R C -0.381 175.962 176.300 0.072 0.000 1.096 76 R CA 0.064 56.204 56.100 0.067 0.000 1.081 76 R CB 0.813 31.140 30.300 0.046 0.000 1.382 76 R HN 0.629 nan 8.270 nan 0.000 0.580 77 V N -2.223 117.748 119.914 0.095 0.000 3.074 77 V HA 0.736 4.857 4.120 0.001 0.000 0.314 77 V C -2.715 173.486 176.094 0.179 0.000 1.117 77 V CA -2.935 59.440 62.300 0.126 0.000 1.014 77 V CB 2.287 34.168 31.823 0.097 0.000 1.057 77 V HN -0.133 nan 8.190 nan 0.000 0.438 78 P HA 0.491 nan 4.420 nan 0.000 0.271 78 P C -1.053 176.381 177.300 0.224 0.000 1.218 78 P CA 0.013 63.214 63.100 0.169 0.000 0.780 78 P CB 0.432 32.199 31.700 0.112 0.000 0.901 79 L N 2.662 123.978 121.223 0.156 0.000 2.385 79 L HA 0.410 4.751 4.340 0.001 0.000 0.273 79 L C 0.987 177.873 176.870 0.028 0.000 0.990 79 L CA -0.859 54.060 54.840 0.133 0.000 0.821 79 L CB 1.639 43.835 42.059 0.228 0.000 1.279 79 L HN 0.455 nan 8.230 nan 0.000 0.412 80 N N 1.292 119.954 118.700 -0.064 0.000 2.347 80 N HA 0.005 4.746 4.740 0.001 0.000 0.253 80 N C 0.378 175.859 175.510 -0.048 0.000 1.274 80 N CA -0.622 52.376 53.050 -0.086 0.000 0.941 80 N CB 1.153 39.558 38.487 -0.136 0.000 1.200 80 N HN 0.583 nan 8.380 nan 0.000 0.514 81 Q N 0.264 120.029 119.800 -0.058 0.000 2.119 81 Q HA -0.096 4.244 4.340 0.001 0.000 0.201 81 Q C 1.232 177.238 176.000 0.010 0.000 0.972 81 Q CA 1.713 57.500 55.803 -0.027 0.000 0.847 81 Q CB -0.225 28.478 28.738 -0.058 0.000 0.903 81 Q HN 0.603 nan 8.270 nan 0.000 0.433 82 N N 0.010 118.682 118.700 -0.047 0.000 2.120 82 N HA -0.161 4.580 4.740 0.001 0.000 0.188 82 N C 1.645 177.114 175.510 -0.068 0.000 1.024 82 N CA 1.463 54.482 53.050 -0.052 0.000 0.852 82 N CB -0.229 38.205 38.487 -0.088 0.000 1.003 82 N HN 0.428 nan 8.380 nan 0.000 0.424 83 Q N -0.435 119.238 119.800 -0.212 0.000 2.061 83 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 83 Q C 1.838 177.876 176.000 0.064 0.000 0.984 83 Q CA 1.474 57.065 55.803 -0.354 0.000 0.846 83 Q CB -0.324 28.022 28.738 -0.654 0.000 0.902 83 Q HN 0.443 nan 8.270 nan 0.000 0.421 84 Y N 1.885 122.168 120.300 -0.028 0.000 2.128 84 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 84 Y C 1.762 177.671 175.900 0.016 0.000 1.154 84 Y CA 1.878 59.986 58.100 0.013 0.000 1.149 84 Y CB -0.083 38.365 38.460 -0.020 0.000 0.976 84 Y HN 0.121 nan 8.280 nan 0.000 0.505 85 D N -0.167 120.347 120.400 0.190 0.000 2.144 85 D HA -0.170 4.471 4.640 0.001 0.000 0.199 85 D C 2.243 178.579 176.300 0.060 0.000 0.984 85 D CA 1.404 55.464 54.000 0.100 0.000 0.834 85 D CB -0.553 40.294 40.800 0.078 0.000 0.955 85 D HN 0.486 nan 8.370 nan 0.000 0.465 86 A N 0.868 123.766 122.820 0.130 0.000 1.898 86 A HA -0.142 4.178 4.320 0.001 0.000 0.216 86 A C 2.153 179.923 177.584 0.311 0.000 1.181 86 A CA 1.192 53.368 52.037 0.232 0.000 0.620 86 A CB -0.357 18.812 19.000 0.283 0.000 0.819 86 A HN 0.067 nan 8.150 nan 0.000 0.442 87 M N -0.406 119.347 119.600 0.254 0.000 2.108 87 M HA -0.173 4.308 4.480 0.001 0.000 0.261 87 M C 2.418 178.567 176.300 -0.251 0.000 1.066 87 M CA 1.214 56.510 55.300 -0.006 0.000 1.107 87 M CB -1.927 30.605 32.600 -0.114 0.000 1.356 87 M HN 0.551 nan 8.290 nan 0.000 0.406 88 C N -0.373 118.762 119.300 -0.276 0.000 2.413 88 C HA -0.134 4.327 4.460 0.001 0.000 0.276 88 C C 3.286 178.165 174.990 -0.186 0.000 1.248 88 C CA 1.514 60.344 59.018 -0.313 0.000 1.742 88 C CB -1.106 26.469 27.740 -0.275 0.000 2.017 88 C HN 0.637 nan 8.230 nan 0.000 0.481 89 S N 0.203 115.859 115.700 -0.074 0.000 2.368 89 S HA -0.148 4.323 4.470 0.001 0.000 0.224 89 S C 1.768 176.385 174.600 0.028 0.000 1.029 89 S CA 1.503 59.708 58.200 0.008 0.000 0.988 89 S CB -0.385 62.849 63.200 0.057 0.000 0.838 89 S HN 0.495 nan 8.310 nan 0.000 0.462 90 L N 1.606 122.814 121.223 -0.024 0.000 1.994 90 L HA 0.043 4.383 4.340 0.001 0.000 0.208 90 L C 2.055 178.790 176.870 -0.226 0.000 1.071 90 L CA 1.879 56.628 54.840 -0.152 0.000 0.745 90 L CB -0.642 41.168 42.059 -0.414 0.000 0.892 90 L HN 0.421 nan 8.230 nan 0.000 0.431 91 I N -1.502 118.878 120.570 -0.316 0.000 2.252 91 I HA -0.273 3.898 4.170 0.001 0.000 0.245 91 I C 2.305 178.376 176.117 -0.078 0.000 1.102 91 I CA 1.233 62.345 61.300 -0.314 0.000 1.385 91 I CB -0.429 37.237 38.000 -0.556 0.000 1.064 91 I HN 0.260 nan 8.210 nan 0.000 0.414 92 F N 1.838 121.636 119.950 -0.252 0.000 2.154 92 F HA -0.286 4.242 4.527 0.001 0.000 0.301 92 F C 2.163 178.005 175.800 0.069 0.000 1.087 92 F CA 2.055 59.988 58.000 -0.113 0.000 1.274 92 F CB -0.488 38.417 39.000 -0.158 0.000 1.009 92 F HN 0.128 nan 8.300 nan 0.000 0.485 93 N N 0.538 119.281 118.700 0.072 0.000 2.124 93 N HA -0.156 4.585 4.740 0.001 0.000 0.188 93 N C 2.049 177.530 175.510 -0.047 0.000 1.045 93 N CA 1.618 54.669 53.050 0.001 0.000 0.846 93 N CB -0.226 38.289 38.487 0.047 0.000 1.020 93 N HN 0.433 nan 8.380 nan 0.000 0.432 94 I N -2.271 118.235 120.570 -0.107 0.000 3.059 94 I HA 0.345 4.515 4.170 0.001 0.000 0.270 94 I C 0.769 176.810 176.117 -0.127 0.000 1.238 94 I CA 0.390 61.584 61.300 -0.178 0.000 1.478 94 I CB -0.270 37.417 38.000 -0.522 0.000 1.097 94 I HN 0.204 nan 8.210 nan 0.000 0.455 95 G N 2.078 110.871 108.800 -0.011 0.000 2.699 95 G HA2 -0.248 3.712 3.960 0.001 0.000 0.686 95 G HA3 -0.248 3.712 3.960 0.001 0.000 0.686 95 G C 0.148 175.115 174.900 0.112 0.000 1.301 95 G CA 0.055 45.187 45.100 0.053 0.000 0.816 95 G HN 0.404 nan 8.290 nan 0.000 0.595 96 K N -0.164 120.334 120.400 0.162 0.000 2.026 96 K HA -0.060 4.260 4.320 0.001 0.000 0.208 96 K C 2.700 179.374 176.600 0.124 0.000 1.048 96 K CA 2.322 58.743 56.287 0.224 0.000 0.929 96 K CB -0.359 32.239 32.500 0.163 0.000 0.713 96 K HN 0.449 nan 8.250 nan 0.000 0.439 97 S N 0.443 116.161 115.700 0.029 0.000 2.383 97 S HA -0.093 4.378 4.470 0.001 0.000 0.227 97 S C 2.001 176.612 174.600 0.020 0.000 1.026 97 S CA 1.015 59.224 58.200 0.016 0.000 0.981 97 S CB -0.205 62.989 63.200 -0.011 0.000 0.818 97 S HN 0.521 nan 8.310 nan 0.000 0.472 98 A N 1.010 123.827 122.820 -0.005 0.000 1.902 98 A HA -0.056 4.265 4.320 0.001 0.000 0.217 98 A C 1.902 179.428 177.584 -0.098 0.000 1.181 98 A CA 1.330 53.343 52.037 -0.040 0.000 0.623 98 A CB -0.893 17.963 19.000 -0.241 0.000 0.818 98 A HN 0.535 nan 8.150 nan 0.000 0.443 99 F N 0.850 120.642 119.950 -0.262 0.000 2.134 99 F HA -0.068 4.459 4.527 0.001 0.000 0.299 99 F C 2.485 178.232 175.800 -0.088 0.000 1.097 99 F CA 1.290 59.147 58.000 -0.239 0.000 1.264 99 F CB -0.128 38.752 39.000 -0.200 0.000 1.001 99 F HN 0.262 nan 8.300 nan 0.000 0.479 100 A N 0.110 122.836 122.820 -0.157 0.000 1.978 100 A HA -0.087 4.233 4.320 0.001 0.000 0.220 100 A C 2.208 179.679 177.584 -0.188 0.000 1.170 100 A CA 1.610 53.523 52.037 -0.208 0.000 0.636 100 A CB -1.624 17.349 19.000 -0.045 0.000 0.810 100 A HN 0.497 nan 8.150 nan 0.000 0.448 101 G N -0.378 108.371 108.800 -0.086 0.000 3.141 101 G HA2 0.316 4.277 3.960 0.001 0.000 0.218 101 G HA3 0.316 4.277 3.960 0.001 0.000 0.218 101 G C 0.662 175.571 174.900 0.014 0.000 1.170 101 G CA 0.681 45.767 45.100 -0.023 0.000 0.769 101 G HN 0.699 nan 8.290 nan 0.000 0.546 102 S N -1.142 114.540 115.700 -0.031 0.000 2.632 102 S HA 0.324 4.794 4.470 0.001 0.000 0.271 102 S C 1.314 175.930 174.600 0.026 0.000 1.260 102 S CA 0.111 58.389 58.200 0.131 0.000 1.010 102 S CB 1.645 64.951 63.200 0.177 0.000 0.965 102 S HN -0.058 nan 8.310 nan 0.000 0.534 103 T N 1.731 116.340 114.554 0.092 0.000 2.833 103 T HA -0.083 4.268 4.350 0.001 0.000 0.269 103 T C 1.867 176.585 174.700 0.031 0.000 1.054 103 T CA 1.268 63.389 62.100 0.035 0.000 1.135 103 T CB -0.456 68.427 68.868 0.026 0.000 0.869 103 T HN 0.481 nan 8.240 nan 0.000 0.466 104 V N 1.638 121.599 119.914 0.078 0.000 2.252 104 V HA -0.173 3.948 4.120 0.001 0.000 0.249 104 V C 2.392 178.483 176.094 -0.005 0.000 1.056 104 V CA 1.684 64.015 62.300 0.051 0.000 1.022 104 V CB -0.737 31.103 31.823 0.028 0.000 0.641 104 V HN 0.356 nan 8.190 nan 0.000 0.445 105 L N -0.048 121.076 121.223 -0.166 0.000 2.056 105 L HA -0.104 4.237 4.340 0.001 0.000 0.207 105 L C 2.549 179.334 176.870 -0.141 0.000 1.078 105 L CA 1.895 56.574 54.840 -0.269 0.000 0.749 105 L CB -0.810 40.811 42.059 -0.731 0.000 0.901 105 L HN 0.155 nan 8.230 nan 0.000 0.433 106 R N -0.697 119.734 120.500 -0.116 0.000 2.073 106 R HA -0.142 4.199 4.340 0.001 0.000 0.234 106 R C 2.126 178.394 176.300 -0.053 0.000 1.134 106 R CA 1.636 57.692 56.100 -0.074 0.000 0.952 106 R CB -0.292 29.976 30.300 -0.054 0.000 0.850 106 R HN 0.529 nan 8.270 nan 0.000 0.433 107 Q N 0.417 120.194 119.800 -0.039 0.000 2.119 107 Q HA -0.139 4.201 4.340 0.001 0.000 0.201 107 Q C 2.148 178.104 176.000 -0.074 0.000 0.972 107 Q CA 0.770 56.551 55.803 -0.036 0.000 0.847 107 Q CB -0.351 28.382 28.738 -0.009 0.000 0.903 107 Q HN 0.196 nan 8.270 nan 0.000 0.433 108 L N 1.885 123.070 121.223 -0.062 0.000 2.012 108 L HA -0.179 4.161 4.340 0.001 0.000 0.210 108 L C 1.602 178.377 176.870 -0.157 0.000 1.073 108 L CA 1.761 56.530 54.840 -0.117 0.000 0.748 108 L CB -0.798 41.281 42.059 0.035 0.000 0.891 108 L HN 0.149 nan 8.230 nan 0.000 0.431 109 N N -0.734 117.921 118.700 -0.076 0.000 2.453 109 N HA -0.061 4.680 4.740 0.001 0.000 0.183 109 N C 1.578 177.054 175.510 -0.056 0.000 1.041 109 N CA 0.771 53.790 53.050 -0.052 0.000 0.900 109 N CB -0.155 38.313 38.487 -0.032 0.000 0.961 109 N HN 0.385 nan 8.380 nan 0.000 0.443 110 L N 0.267 121.449 121.223 -0.069 0.000 2.591 110 L HA 0.137 4.478 4.340 0.001 0.000 0.228 110 L C 0.343 177.176 176.870 -0.062 0.000 1.133 110 L CA 0.136 54.947 54.840 -0.049 0.000 0.880 110 L CB -0.087 41.952 42.059 -0.035 0.000 1.033 110 L HN 0.017 nan 8.230 nan 0.000 0.450 111 K N 0.365 120.673 120.400 -0.153 0.000 3.192 111 K HA -0.195 4.126 4.320 0.001 0.000 0.278 111 K C -0.363 176.170 176.600 -0.112 0.000 1.164 111 K CA 0.518 56.677 56.287 -0.213 0.000 0.816 111 K CB -1.882 30.639 32.500 0.036 0.000 1.256 111 K HN 0.495 nan 8.250 nan 0.000 0.497 112 N N 0.744 119.364 118.700 -0.133 0.000 3.083 112 N HA 0.124 4.865 4.740 0.001 0.000 0.260 112 N C 0.376 175.904 175.510 0.031 0.000 1.163 112 N CA -0.392 52.657 53.050 -0.002 0.000 1.060 112 N CB 0.236 38.725 38.487 0.005 0.000 1.345 112 N HN 0.173 nan 8.380 nan 0.000 0.515 113 Y N 0.648 121.036 120.300 0.147 0.000 2.200 113 Y HA -0.202 4.349 4.550 0.001 0.000 0.290 113 Y C 2.647 178.681 175.900 0.223 0.000 1.137 113 Y CA 1.011 59.258 58.100 0.244 0.000 1.163 113 Y CB 0.076 38.688 38.460 0.252 0.000 0.988 113 Y HN 0.399 nan 8.280 nan 0.000 0.518 114 Q N 0.486 120.463 119.800 0.296 0.000 2.084 114 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 114 Q C 2.314 178.375 176.000 0.102 0.000 0.978 114 Q CA 1.762 57.675 55.803 0.182 0.000 0.844 114 Q CB -0.470 28.347 28.738 0.132 0.000 0.898 114 Q HN 0.403 nan 8.270 nan 0.000 0.426 115 A N 0.114 122.987 122.820 0.087 0.000 1.933 115 A HA -0.027 4.293 4.320 0.001 0.000 0.218 115 A C 2.259 179.867 177.584 0.039 0.000 1.175 115 A CA 1.679 53.746 52.037 0.050 0.000 0.628 115 A CB -1.077 17.947 19.000 0.039 0.000 0.814 115 A HN 0.506 nan 8.150 nan 0.000 0.444 116 A N 0.028 122.869 122.820 0.035 0.000 1.877 116 A HA 0.137 4.457 4.320 0.001 0.000 0.216 116 A C 2.525 180.085 177.584 -0.041 0.000 1.186 116 A CA 2.157 54.202 52.037 0.013 0.000 0.620 116 A CB -1.081 17.935 19.000 0.027 0.000 0.822 116 A HN 1.053 nan 8.150 nan 0.000 0.443 117 A N 0.098 122.771 122.820 -0.244 0.000 1.883 117 A HA -0.213 4.107 4.320 0.001 0.000 0.217 117 A C 1.767 179.294 177.584 -0.095 0.000 1.186 117 A CA 1.988 53.758 52.037 -0.445 0.000 0.624 117 A CB -0.688 18.132 19.000 -0.300 0.000 0.822 117 A HN 0.461 nan 8.150 nan 0.000 0.444 118 D N 0.037 120.432 120.400 -0.008 0.000 2.178 118 D HA -0.041 4.599 4.640 0.001 0.000 0.201 118 D C 2.039 178.398 176.300 0.099 0.000 0.980 118 D CA 1.425 55.449 54.000 0.040 0.000 0.842 118 D CB -0.385 40.435 40.800 0.033 0.000 0.948 118 D HN 0.449 nan 8.370 nan 0.000 0.472 119 A N -0.171 122.724 122.820 0.126 0.000 2.168 119 A HA -0.084 4.236 4.320 0.001 0.000 0.215 119 A C 1.699 179.442 177.584 0.265 0.000 1.152 119 A CA 0.310 52.433 52.037 0.143 0.000 0.716 119 A CB -0.766 18.302 19.000 0.112 0.000 0.794 119 A HN 0.071 nan 8.150 nan 0.000 0.465 120 F N 0.359 120.349 119.950 0.066 0.000 2.154 120 F HA -0.173 4.354 4.527 0.001 0.000 0.301 120 F C 1.933 177.836 175.800 0.171 0.000 1.087 120 F CA 1.307 59.393 58.000 0.143 0.000 1.274 120 F CB -0.505 38.515 39.000 0.033 0.000 1.009 120 F HN 0.159 nan 8.300 nan 0.000 0.485 121 L N -0.662 120.721 121.223 0.265 0.000 2.456 121 L HA -0.166 4.174 4.340 0.001 0.000 0.224 121 L C 2.034 178.947 176.870 0.072 0.000 1.148 121 L CA 0.502 55.432 54.840 0.151 0.000 0.825 121 L CB -0.697 41.416 42.059 0.090 0.000 0.937 121 L HN 0.203 nan 8.230 nan 0.000 0.450 122 L N -1.702 119.528 121.223 0.013 0.000 2.291 122 L HA -0.113 4.228 4.340 0.001 0.000 0.214 122 L C 0.682 177.348 176.870 -0.339 0.000 1.120 122 L CA 0.815 55.534 54.840 -0.202 0.000 0.799 122 L CB -0.271 41.580 42.059 -0.346 0.000 0.925 122 L HN 0.354 nan 8.230 nan 0.000 0.446 123 W N 1.572 122.883 121.300 0.018 0.000 1.603 123 W HA 0.144 4.805 4.660 0.001 0.000 0.392 123 W C 1.431 177.966 176.519 0.026 0.000 0.661 123 W CA -0.509 56.843 57.345 0.011 0.000 2.021 123 W CB 0.077 29.530 29.460 -0.011 0.000 1.759 123 W HN 0.093 nan 8.180 nan 0.000 0.334 124 K N -0.281 120.179 120.400 0.099 0.000 2.391 124 K HA 0.182 4.502 4.320 0.001 0.000 0.197 124 K C 0.676 177.315 176.600 0.065 0.000 1.087 124 K CA -0.363 55.975 56.287 0.085 0.000 1.012 124 K CB 0.476 33.003 32.500 0.045 0.000 0.925 124 K HN -0.015 nan 8.250 nan 0.000 0.547 125 K N 1.542 121.969 120.400 0.046 0.000 2.174 125 K HA 0.478 4.799 4.320 0.001 0.000 0.275 125 K C -1.380 175.258 176.600 0.063 0.000 1.015 125 K CA -0.425 55.883 56.287 0.035 0.000 0.933 125 K CB 1.354 33.855 32.500 0.002 0.000 1.025 125 K HN 0.230 nan 8.250 nan 0.000 0.463 126 A N 3.056 125.905 122.820 0.049 0.000 2.437 126 A HA 0.612 4.933 4.320 0.001 0.000 0.293 126 A C 0.112 177.717 177.584 0.034 0.000 1.038 126 A CA -0.104 51.963 52.037 0.050 0.000 0.708 126 A CB 1.095 20.129 19.000 0.057 0.000 1.251 126 A HN 0.997 nan 8.150 nan 0.000 0.409 127 G N 2.113 110.930 108.800 0.030 0.000 2.634 127 G HA2 -0.276 3.684 3.960 0.001 0.000 0.309 127 G HA3 -0.276 3.684 3.960 0.001 0.000 0.309 127 G C 0.550 175.459 174.900 0.016 0.000 1.265 127 G CA 0.692 45.805 45.100 0.021 0.000 0.998 127 G HN 0.894 nan 8.290 nan 0.000 0.551 128 K N 1.679 122.087 120.400 0.013 0.000 2.437 128 K HA 0.213 4.533 4.320 0.001 0.000 0.198 128 K C 0.192 176.798 176.600 0.009 0.000 1.024 128 K CA 0.240 56.532 56.287 0.009 0.000 1.148 128 K CB 0.152 32.657 32.500 0.008 0.000 0.860 128 K HN 0.485 nan 8.250 nan 0.000 0.515 129 D N 1.091 121.499 120.400 0.013 0.000 2.440 129 D HA 0.153 4.793 4.640 0.001 0.000 0.239 129 D C -1.922 174.386 176.300 0.013 0.000 1.084 129 D CA -2.097 51.911 54.000 0.013 0.000 0.843 129 D CB 1.993 42.803 40.800 0.018 0.000 1.097 129 D HN -0.141 nan 8.370 nan 0.000 0.531 130 P HA 0.007 nan 4.420 nan 0.000 0.237 130 P C 0.234 177.537 177.300 0.005 0.000 1.178 130 P CA 0.661 63.761 63.100 -0.000 0.000 0.766 130 P CB 0.423 32.118 31.700 -0.008 0.000 0.876 131 D N -1.798 118.611 120.400 0.015 0.000 2.556 131 D HA 0.020 4.661 4.640 0.001 0.000 0.237 131 D C 1.298 177.620 176.300 0.035 0.000 1.296 131 D CA -0.516 53.498 54.000 0.023 0.000 0.807 131 D CB -1.193 39.618 40.800 0.017 0.000 1.084 131 D HN 0.085 nan 8.370 nan 0.000 0.510 132 I N 0.271 120.863 120.570 0.037 0.000 2.567 132 I HA -0.089 4.082 4.170 0.001 0.000 0.257 132 I C 1.263 177.412 176.117 0.054 0.000 1.184 132 I CA 0.974 62.298 61.300 0.041 0.000 1.451 132 I CB 0.254 38.276 38.000 0.037 0.000 1.089 132 I HN 0.026 nan 8.210 nan 0.000 0.441 133 L N -0.254 121.010 121.223 0.069 0.000 2.592 133 L HA -0.020 4.321 4.340 0.001 0.000 0.227 133 L C 2.020 178.947 176.870 0.095 0.000 1.127 133 L CA -0.232 54.661 54.840 0.089 0.000 0.884 133 L CB -0.192 41.936 42.059 0.115 0.000 1.065 133 L HN 0.279 nan 8.230 nan 0.000 0.457 134 L N 1.564 122.833 121.223 0.077 0.000 2.042 134 L HA -0.076 4.265 4.340 0.001 0.000 0.210 134 L C -0.463 176.451 176.870 0.073 0.000 1.076 134 L CA 2.167 57.053 54.840 0.076 0.000 0.749 134 L CB -1.208 40.883 42.059 0.053 0.000 0.893 134 L HN 0.079 nan 8.230 nan 0.000 0.432 135 P HA -0.192 nan 4.420 nan 0.000 0.215 135 P C 1.566 178.905 177.300 0.065 0.000 1.153 135 P CA 1.518 64.650 63.100 0.053 0.000 0.853 135 P CB -0.141 31.585 31.700 0.044 0.000 0.788 136 R N -0.088 120.459 120.500 0.078 0.000 2.083 136 R HA -0.141 4.199 4.340 0.001 0.000 0.237 136 R C 2.217 178.590 176.300 0.123 0.000 1.137 136 R CA 1.422 57.578 56.100 0.093 0.000 0.951 136 R CB -0.258 30.102 30.300 0.100 0.000 0.851 136 R HN -0.041 nan 8.270 nan 0.000 0.434 137 R N 0.622 121.211 120.500 0.149 0.000 2.096 137 R HA -0.100 4.241 4.340 0.001 0.000 0.235 137 R C 2.292 178.677 176.300 0.141 0.000 1.127 137 R CA 1.492 57.718 56.100 0.210 0.000 0.968 137 R CB -0.553 29.885 30.300 0.230 0.000 0.861 137 R HN 0.389 nan 8.270 nan 0.000 0.440 138 R N 0.182 120.734 120.500 0.087 0.000 2.081 138 R HA -0.028 4.313 4.340 0.001 0.000 0.235 138 R C 2.428 178.741 176.300 0.022 0.000 1.131 138 R CA 1.208 57.334 56.100 0.043 0.000 0.960 138 R CB -0.207 30.116 30.300 0.038 0.000 0.856 138 R HN 0.202 nan 8.270 nan 0.000 0.436 139 R N 0.638 121.162 120.500 0.039 0.000 2.092 139 R HA -0.118 4.223 4.340 0.001 0.000 0.231 139 R C 2.079 178.390 176.300 0.018 0.000 1.119 139 R CA 1.389 57.506 56.100 0.028 0.000 0.970 139 R CB -0.103 30.221 30.300 0.039 0.000 0.864 139 R HN 0.361 nan 8.270 nan 0.000 0.440 140 E N 0.244 120.469 120.200 0.043 0.000 2.072 140 E HA -0.190 4.160 4.350 0.001 0.000 0.191 140 E C 2.079 178.556 176.600 -0.204 0.000 0.985 140 E CA 0.788 57.204 56.400 0.026 0.000 0.801 140 E CB -0.072 29.768 29.700 0.233 0.000 0.750 140 E HN 0.212 nan 8.360 nan 0.000 0.452 141 R N 0.905 121.224 120.500 -0.301 0.000 2.091 141 R HA -0.164 4.176 4.340 0.001 0.000 0.238 141 R C 2.238 178.447 176.300 -0.152 0.000 1.136 141 R CA 1.429 57.272 56.100 -0.429 0.000 0.959 141 R CB -0.226 29.922 30.300 -0.253 0.000 0.856 141 R HN 0.153 nan 8.270 nan 0.000 0.437 142 A N 1.240 124.019 122.820 -0.068 0.000 1.902 142 A HA -0.167 4.154 4.320 0.001 0.000 0.217 142 A C 2.063 179.645 177.584 -0.003 0.000 1.181 142 A CA 1.322 53.348 52.037 -0.018 0.000 0.623 142 A CB -0.627 18.369 19.000 -0.007 0.000 0.818 142 A HN 0.413 nan 8.150 nan 0.000 0.443 143 L N -1.455 119.766 121.223 -0.004 0.000 2.012 143 L HA -0.118 4.223 4.340 0.001 0.000 0.210 143 L C 2.196 179.082 176.870 0.026 0.000 1.073 143 L CA 2.385 57.231 54.840 0.010 0.000 0.748 143 L CB -0.841 41.230 42.059 0.020 0.000 0.891 143 L HN 0.413 nan 8.230 nan 0.000 0.431 144 F N -0.187 119.673 119.950 -0.149 0.000 2.120 144 F HA -0.226 4.302 4.527 0.001 0.000 0.300 144 F C 1.951 177.705 175.800 -0.077 0.000 1.095 144 F CA 1.875 59.796 58.000 -0.131 0.000 1.249 144 F CB -0.178 38.633 39.000 -0.315 0.000 0.995 144 F HN 0.073 nan 8.300 nan 0.000 0.480 145 L N -0.706 120.608 121.223 0.152 0.000 2.554 145 L HA 0.029 4.370 4.340 0.001 0.000 0.226 145 L C 1.289 178.158 176.870 -0.002 0.000 1.137 145 L CA -0.247 54.648 54.840 0.092 0.000 0.863 145 L CB -0.650 41.471 42.059 0.105 0.000 0.985 145 L HN -0.035 nan 8.230 nan 0.000 0.451 146 S N 0.000 115.686 115.700 -0.023 0.000 2.498 146 S HA 0.000 4.471 4.470 0.001 0.000 0.327 146 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 146 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517