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 3l2y_1_R DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 T N 0.642 115.204 114.554 0.013 0.000 2.867 2 T HA 0.365 4.715 4.350 0.001 0.000 0.282 2 T C -0.498 174.170 174.700 -0.053 0.000 1.000 2 T CA -0.635 61.471 62.100 0.010 0.000 1.042 2 T CB 1.035 69.972 68.868 0.115 0.000 0.973 2 T HN 0.325 nan 8.240 nan 0.000 0.465 3 D N 3.093 123.453 120.400 -0.067 0.000 2.374 3 D HA 0.115 4.755 4.640 0.001 0.000 0.240 3 D C 0.637 176.833 176.300 -0.174 0.000 1.229 3 D CA -0.459 53.480 54.000 -0.101 0.000 0.895 3 D CB 0.548 41.317 40.800 -0.052 0.000 1.046 3 D HN 0.245 nan 8.370 nan 0.000 0.498 4 M N 1.496 120.866 119.600 -0.383 0.000 2.563 4 M HA 0.045 4.526 4.480 0.001 0.000 0.231 4 M C 0.558 176.777 176.300 -0.135 0.000 1.136 4 M CA -0.019 54.939 55.300 -0.569 0.000 1.026 4 M CB -1.005 30.616 32.600 -1.632 0.000 1.597 4 M HN 0.134 nan 8.290 nan 0.000 0.495 5 S N 1.704 117.417 115.700 0.021 0.000 2.626 5 S HA -0.018 4.452 4.470 0.001 0.000 0.303 5 S C 1.242 175.937 174.600 0.158 0.000 1.256 5 S CA 0.492 58.805 58.200 0.189 0.000 1.069 5 S CB 0.126 63.381 63.200 0.092 0.000 0.807 5 S HN 0.521 nan 8.310 nan 0.000 0.500 6 R N 1.041 121.668 120.500 0.212 0.000 3.963 6 R HA -0.153 4.188 4.340 0.001 0.000 0.394 6 R C -0.996 175.327 176.300 0.038 0.000 1.131 6 R CA 1.613 57.766 56.100 0.088 0.000 1.059 6 R CB -2.052 28.267 30.300 0.032 0.000 1.614 6 R HN 0.703 nan 8.270 nan 0.000 0.546 7 K N -0.833 119.651 120.400 0.140 0.000 2.400 7 K HA 0.878 5.198 4.320 0.001 0.000 0.246 7 K C -0.925 175.762 176.600 0.145 0.000 0.995 7 K CA -0.499 55.814 56.287 0.044 0.000 0.840 7 K CB 2.176 34.651 32.500 -0.043 0.000 1.293 7 K HN 0.169 nan 8.250 nan 0.000 0.445 8 A N 1.023 123.836 122.820 -0.013 0.000 2.556 8 A HA 0.718 5.038 4.320 0.001 0.000 0.294 8 A C -1.665 175.891 177.584 -0.046 0.000 1.091 8 A CA -0.704 51.370 52.037 0.062 0.000 0.704 8 A CB 0.620 19.627 19.000 0.012 0.000 1.300 8 A HN 0.474 nan 8.150 nan 0.000 0.406 9 F N 0.627 120.744 119.950 0.278 0.000 2.410 9 F HA 0.518 5.045 4.527 0.001 0.000 0.348 9 F C 0.296 176.111 175.800 0.026 0.000 1.106 9 F CA -0.467 57.576 58.000 0.071 0.000 1.163 9 F CB 1.745 40.794 39.000 0.082 0.000 1.129 9 F HN 0.211 nan 8.300 nan 0.000 0.516 10 V N 4.660 124.602 119.914 0.048 0.000 2.409 10 V HA 0.341 4.461 4.120 0.001 0.000 0.291 10 V C -0.716 175.295 176.094 -0.139 0.000 1.020 10 V CA -0.868 61.477 62.300 0.074 0.000 0.848 10 V CB 1.225 33.129 31.823 0.135 0.000 0.990 10 V HN 0.473 nan 8.190 nan 0.000 0.430 11 F N 5.795 125.862 119.950 0.195 0.000 2.310 11 F HA 0.400 4.927 4.527 0.001 0.000 0.365 11 F C -1.662 174.208 175.800 0.116 0.000 1.080 11 F CA -2.033 56.052 58.000 0.142 0.000 1.187 11 F CB 1.256 40.310 39.000 0.090 0.000 1.465 11 F HN 0.379 nan 8.300 nan 0.000 0.496 12 P HA -0.118 nan 4.420 nan 0.000 0.218 12 P C -0.469 176.904 177.300 0.120 0.000 1.149 12 P CA 1.355 64.549 63.100 0.156 0.000 0.817 12 P CB 0.189 31.975 31.700 0.143 0.000 0.785 13 K N -1.211 119.275 120.400 0.143 0.000 2.482 13 K HA 0.403 4.723 4.320 0.001 0.000 0.257 13 K C -0.719 175.942 176.600 0.101 0.000 0.969 13 K CA -1.087 55.259 56.287 0.098 0.000 0.842 13 K CB 1.600 34.148 32.500 0.079 0.000 1.359 13 K HN -0.270 nan 8.250 nan 0.000 0.441 14 E N 1.449 121.690 120.200 0.069 0.000 2.465 14 E HA 0.025 4.375 4.350 0.001 0.000 0.260 14 E C -0.835 175.809 176.600 0.074 0.000 0.980 14 E CA 0.326 56.763 56.400 0.061 0.000 0.927 14 E CB 0.478 30.206 29.700 0.048 0.000 0.934 14 E HN 0.669 nan 8.360 nan 0.000 0.459 15 S N 2.675 118.421 115.700 0.077 0.000 2.656 15 S HA 0.242 4.712 4.470 0.001 0.000 0.273 15 S C -0.339 174.314 174.600 0.087 0.000 1.168 15 S CA -0.742 57.511 58.200 0.087 0.000 0.817 15 S CB 1.563 64.826 63.200 0.105 0.000 1.146 15 S HN 0.512 nan 8.310 nan 0.000 0.475 16 D N -0.860 119.608 120.400 0.112 0.000 2.474 16 D HA 0.324 4.965 4.640 0.001 0.000 0.213 16 D C 0.884 177.321 176.300 0.228 0.000 1.120 16 D CA 0.647 54.739 54.000 0.153 0.000 0.836 16 D CB 0.687 41.569 40.800 0.137 0.000 1.019 16 D HN 0.601 nan 8.370 nan 0.000 0.507 17 T N -1.730 112.939 114.554 0.192 0.000 2.993 17 T HA 0.205 4.556 4.350 0.001 0.000 0.260 17 T C 0.348 175.188 174.700 0.234 0.000 0.939 17 T CA -0.234 62.017 62.100 0.251 0.000 0.886 17 T CB 0.743 69.709 68.868 0.163 0.000 1.209 17 T HN -0.165 nan 8.240 nan 0.000 0.518 18 S N 2.649 118.448 115.700 0.165 0.000 2.475 18 S HA 0.702 5.172 4.470 0.001 0.000 0.281 18 S C -0.907 173.839 174.600 0.244 0.000 1.198 18 S CA -0.747 57.539 58.200 0.142 0.000 1.063 18 S CB 0.309 63.619 63.200 0.184 0.000 0.972 18 S HN 0.575 nan 8.310 nan 0.000 0.486 19 Y N -0.714 119.623 120.300 0.061 0.000 2.741 19 Y HA 0.693 5.243 4.550 0.001 0.000 0.339 19 Y C -1.896 174.007 175.900 0.005 0.000 1.226 19 Y CA -1.415 56.705 58.100 0.032 0.000 1.072 19 Y CB 0.477 38.741 38.460 -0.327 0.000 1.331 19 Y HN 0.284 nan 8.280 nan 0.000 0.453 20 V N 1.735 121.727 119.914 0.129 0.000 2.604 20 V HA 0.627 4.748 4.120 0.001 0.000 0.305 20 V C -0.578 175.587 176.094 0.118 0.000 1.043 20 V CA -0.665 61.586 62.300 -0.081 0.000 0.888 20 V CB 1.706 33.265 31.823 -0.440 0.000 0.995 20 V HN 0.815 nan 8.190 nan 0.000 0.429 21 S N 4.330 120.097 115.700 0.112 0.000 2.433 21 S HA 0.698 5.169 4.470 0.001 0.000 0.310 21 S C -0.879 173.794 174.600 0.122 0.000 1.097 21 S CA -0.485 57.795 58.200 0.133 0.000 1.103 21 S CB 0.520 63.813 63.200 0.156 0.000 0.992 21 S HN 0.440 nan 8.310 nan 0.000 0.469 22 L N 5.549 126.836 121.223 0.107 0.000 2.295 22 L HA 0.560 4.901 4.340 0.001 0.000 0.285 22 L C -0.073 176.859 176.870 0.104 0.000 1.035 22 L CA -0.185 54.752 54.840 0.162 0.000 0.806 22 L CB 1.388 43.576 42.059 0.215 0.000 1.214 22 L HN 0.529 nan 8.230 nan 0.000 0.426 23 K N 3.341 123.812 120.400 0.118 0.000 2.265 23 K HA 0.710 5.030 4.320 0.001 0.000 0.267 23 K C -0.630 176.027 176.600 0.096 0.000 0.994 23 K CA -0.377 55.958 56.287 0.080 0.000 0.860 23 K CB 1.806 34.343 32.500 0.061 0.000 1.099 23 K HN 0.593 nan 8.250 nan 0.000 0.448 24 A N 4.120 126.993 122.820 0.089 0.000 2.288 24 A HA 0.510 4.830 4.320 0.001 0.000 0.320 24 A C -1.924 175.716 177.584 0.093 0.000 1.217 24 A CA -1.357 50.746 52.037 0.110 0.000 0.840 24 A CB 0.529 19.617 19.000 0.148 0.000 1.179 24 A HN 0.374 nan 8.150 nan 0.000 0.504 25 P HA 0.100 nan 4.420 nan 0.000 0.259 25 P C -0.174 177.178 177.300 0.087 0.000 1.480 25 P CA -0.224 62.922 63.100 0.076 0.000 0.842 25 P CB -0.252 31.489 31.700 0.068 0.000 1.513 26 L N 0.283 121.568 121.223 0.104 0.000 2.456 26 L HA 0.124 4.464 4.340 0.001 0.000 0.272 26 L C 1.505 178.437 176.870 0.104 0.000 1.189 26 L CA 1.045 55.958 54.840 0.121 0.000 0.846 26 L CB 0.267 42.420 42.059 0.157 0.000 1.111 26 L HN -0.035 nan 8.230 nan 0.000 0.475 27 T N 2.604 117.220 114.554 0.104 0.000 3.238 27 T HA 0.179 4.530 4.350 0.001 0.000 0.242 27 T C 0.523 175.280 174.700 0.096 0.000 0.980 27 T CA -0.122 62.031 62.100 0.088 0.000 1.235 27 T CB 0.171 69.083 68.868 0.073 0.000 1.069 27 T HN 0.380 nan 8.240 nan 0.000 0.407 28 K N 2.950 123.413 120.400 0.106 0.000 2.448 28 K HA 0.273 4.593 4.320 0.001 0.000 0.278 28 K C -2.499 174.181 176.600 0.133 0.000 1.009 28 K CA -1.520 54.833 56.287 0.110 0.000 0.995 28 K CB 0.617 33.187 32.500 0.116 0.000 0.917 28 K HN 0.345 nan 8.250 nan 0.000 0.481 29 P HA 0.035 nan 4.420 nan 0.000 0.269 29 P C -0.510 176.903 177.300 0.189 0.000 1.215 29 P CA -0.412 62.773 63.100 0.143 0.000 0.780 29 P CB 0.407 32.168 31.700 0.102 0.000 0.898 30 L N 3.358 124.728 121.223 0.245 0.000 2.290 30 L HA 0.221 4.561 4.340 0.001 0.000 0.284 30 L C 1.389 178.520 176.870 0.435 0.000 1.078 30 L CA 0.626 55.669 54.840 0.338 0.000 0.815 30 L CB 0.338 42.623 42.059 0.378 0.000 1.162 30 L HN 0.339 nan 8.230 nan 0.000 0.435 31 K N 2.341 122.955 120.400 0.357 0.000 2.358 31 K HA 0.588 4.908 4.320 0.001 0.000 0.200 31 K C -0.275 176.377 176.600 0.088 0.000 1.030 31 K CA 0.061 56.511 56.287 0.272 0.000 1.097 31 K CB 0.839 33.420 32.500 0.135 0.000 0.862 31 K HN 0.671 nan 8.250 nan 0.000 0.534 32 A N 1.159 124.159 122.820 0.300 0.000 2.590 32 A HA 0.589 4.909 4.320 0.001 0.000 0.296 32 A C -1.689 176.168 177.584 0.455 0.000 1.050 32 A CA -0.917 51.225 52.037 0.176 0.000 0.697 32 A CB 0.714 19.733 19.000 0.031 0.000 1.277 32 A HN 0.185 nan 8.150 nan 0.000 0.411 33 F N -1.379 118.751 119.950 0.299 0.000 2.741 33 F HA 0.878 5.405 4.527 0.001 0.000 0.311 33 F C -0.766 175.103 175.800 0.115 0.000 1.149 33 F CA -0.629 57.499 58.000 0.213 0.000 0.930 33 F CB 1.300 40.441 39.000 0.235 0.000 1.312 33 F HN 0.504 nan 8.300 nan 0.000 0.450 34 T N 1.970 116.706 114.554 0.304 0.000 2.881 34 T HA 0.674 5.025 4.350 0.001 0.000 0.290 34 T C -1.470 173.424 174.700 0.323 0.000 1.000 34 T CA -0.676 61.494 62.100 0.118 0.000 0.978 34 T CB 1.879 70.578 68.868 -0.281 0.000 0.997 34 T HN 0.638 nan 8.240 nan 0.000 0.443 35 V N 2.283 122.284 119.914 0.145 0.000 2.487 35 V HA 0.547 4.667 4.120 0.001 0.000 0.298 35 V C -0.396 175.597 176.094 -0.169 0.000 1.028 35 V CA -0.697 61.580 62.300 -0.038 0.000 0.860 35 V CB 1.577 33.194 31.823 -0.344 0.000 0.991 35 V HN 1.068 nan 8.190 nan 0.000 0.427 36 c N 6.126 124.668 118.600 -0.096 0.000 2.561 36 c HA 0.978 5.548 4.570 0.001 0.000 0.319 36 c C -0.474 173.458 174.090 -0.264 0.000 1.198 36 c CA -0.707 55.480 56.329 -0.236 0.000 1.665 36 c CB 0.946 43.407 42.510 -0.082 0.000 2.258 36 c HN 0.887 nan 8.230 nan 0.000 0.493 37 L N 0.304 121.256 121.223 -0.452 0.000 2.869 37 L HA 0.613 4.953 4.340 0.001 0.000 0.265 37 L C -1.155 175.447 176.870 -0.448 0.000 1.011 37 L CA -0.564 54.084 54.840 -0.320 0.000 0.913 37 L CB 0.889 42.869 42.059 -0.131 0.000 1.490 37 L HN 0.677 nan 8.230 nan 0.000 0.410 38 H N 0.407 119.266 119.070 -0.352 0.000 2.472 38 H HA 0.859 5.416 4.556 0.001 0.000 0.338 38 H C -1.206 173.893 175.328 -0.382 0.000 1.133 38 H CA 0.133 55.799 56.048 -0.636 0.000 1.216 38 H CB 1.696 30.558 29.762 -1.499 0.000 1.497 38 H HN 0.697 nan 8.280 nan 0.000 0.500 39 F N 1.217 121.001 119.950 -0.277 0.000 2.662 39 F HA 0.528 5.056 4.527 0.001 0.000 0.312 39 F C -2.325 173.590 175.800 0.192 0.000 1.113 39 F CA -1.164 56.849 58.000 0.022 0.000 0.951 39 F CB 1.474 40.554 39.000 0.133 0.000 1.344 39 F HN 0.413 nan 8.300 nan 0.000 0.462 40 Y N 1.474 121.924 120.300 0.251 0.000 2.287 40 Y HA 0.582 5.132 4.550 0.001 0.000 0.325 40 Y C -1.249 174.746 175.900 0.157 0.000 1.139 40 Y CA -1.008 57.165 58.100 0.122 0.000 1.167 40 Y CB 1.250 39.894 38.460 0.307 0.000 1.158 40 Y HN 1.087 nan 8.280 nan 0.000 0.434 41 T N 3.520 118.154 114.554 0.134 0.000 2.883 41 T HA 0.427 4.777 4.350 0.001 0.000 0.301 41 T C -0.128 174.456 174.700 -0.193 0.000 1.158 41 T CA -0.432 61.577 62.100 -0.152 0.000 1.007 41 T CB 1.569 70.257 68.868 -0.301 0.000 1.186 41 T HN 0.669 nan 8.240 nan 0.000 0.499 42 E N 1.860 121.926 120.200 -0.225 0.000 2.476 42 E HA 0.127 4.478 4.350 0.001 0.000 0.196 42 E C 1.053 177.573 176.600 -0.133 0.000 1.029 42 E CA -0.090 56.221 56.400 -0.150 0.000 0.896 42 E CB 0.269 29.894 29.700 -0.125 0.000 1.012 42 E HN 0.312 nan 8.360 nan 0.000 0.475 43 L N 0.599 121.691 121.223 -0.218 0.000 2.376 43 L HA -0.081 4.259 4.340 0.001 0.000 0.219 43 L C 2.052 178.931 176.870 0.016 0.000 1.133 43 L CA 1.336 56.096 54.840 -0.133 0.000 0.816 43 L CB -0.532 41.373 42.059 -0.258 0.000 0.933 43 L HN 0.016 nan 8.230 nan 0.000 0.449 44 S N -0.551 115.115 115.700 -0.057 0.000 2.402 44 S HA -0.213 4.257 4.470 0.001 0.000 0.233 44 S C 2.122 176.828 174.600 0.177 0.000 1.030 44 S CA 1.456 59.623 58.200 -0.055 0.000 1.003 44 S CB -0.425 62.494 63.200 -0.469 0.000 0.813 44 S HN 0.699 nan 8.310 nan 0.000 0.477 45 S N 1.353 117.107 115.700 0.091 0.000 2.406 45 S HA -0.083 4.387 4.470 0.001 0.000 0.228 45 S C 1.920 176.590 174.600 0.117 0.000 1.020 45 S CA 1.333 59.597 58.200 0.106 0.000 0.965 45 S CB -0.703 62.531 63.200 0.057 0.000 0.798 45 S HN 0.720 nan 8.310 nan 0.000 0.488 46 T N -0.446 114.175 114.554 0.112 0.000 3.018 46 T HA 0.368 4.719 4.350 0.001 0.000 0.246 46 T C 0.526 175.301 174.700 0.126 0.000 1.026 46 T CA -0.052 62.107 62.100 0.098 0.000 1.081 46 T CB -0.052 68.854 68.868 0.063 0.000 0.970 46 T HN 0.770 nan 8.240 nan 0.000 0.475 47 R N -0.778 119.830 120.500 0.179 0.000 2.764 47 R HA 0.639 4.979 4.340 0.001 0.000 0.276 47 R C -0.289 176.190 176.300 0.298 0.000 1.021 47 R CA -0.885 55.333 56.100 0.198 0.000 0.870 47 R CB 0.244 30.636 30.300 0.153 0.000 1.293 47 R HN 0.087 nan 8.270 nan 0.000 0.469 48 G N -0.335 108.606 108.800 0.235 0.000 2.537 48 G HA2 0.561 4.521 3.960 0.001 0.000 0.273 48 G HA3 0.561 4.521 3.960 0.001 0.000 0.273 48 G C -1.261 173.674 174.900 0.058 0.000 1.189 48 G CA -0.445 44.731 45.100 0.126 0.000 0.881 48 G HN 0.702 nan 8.290 nan 0.000 0.535 49 Y N -1.935 118.035 120.300 -0.550 0.000 2.604 49 Y HA 0.666 5.216 4.550 0.001 0.000 0.331 49 Y C -0.335 175.038 175.900 -0.879 0.000 1.158 49 Y CA -1.451 56.353 58.100 -0.493 0.000 1.056 49 Y CB 1.065 39.389 38.460 -0.227 0.000 1.330 49 Y HN 0.629 nan 8.280 nan 0.000 0.457 50 S N 1.785 117.397 115.700 -0.146 0.000 2.513 50 S HA 0.482 4.953 4.470 0.001 0.000 0.276 50 S C 0.168 174.789 174.600 0.035 0.000 1.254 50 S CA -0.500 57.740 58.200 0.066 0.000 1.053 50 S CB 0.239 63.582 63.200 0.238 0.000 0.958 50 S HN 0.743 nan 8.310 nan 0.000 0.491 51 I N 3.232 123.827 120.570 0.042 0.000 2.628 51 I HA 0.322 4.492 4.170 0.001 0.000 0.255 51 I C -0.025 176.201 176.117 0.182 0.000 1.119 51 I CA 0.355 61.655 61.300 -0.000 0.000 1.448 51 I CB 0.217 38.133 38.000 -0.140 0.000 1.133 51 I HN 0.638 nan 8.210 nan 0.000 0.438 52 F N 0.633 120.626 119.950 0.071 0.000 2.831 52 F HA 0.429 4.957 4.527 0.001 0.000 0.346 52 F C -0.530 175.343 175.800 0.122 0.000 1.224 52 F CA -0.630 57.431 58.000 0.103 0.000 1.048 52 F CB 1.462 40.537 39.000 0.125 0.000 1.339 52 F HN -0.361 nan 8.300 nan 0.000 0.514 53 S N 5.950 121.495 115.700 -0.259 0.000 2.433 53 S HA 0.464 4.934 4.470 0.001 0.000 0.310 53 S C -1.732 172.683 174.600 -0.308 0.000 1.097 53 S CA -0.277 57.817 58.200 -0.177 0.000 1.103 53 S CB 0.464 63.609 63.200 -0.092 0.000 0.992 53 S HN 0.589 nan 8.310 nan 0.000 0.469 54 Y N 4.450 124.567 120.300 -0.304 0.000 2.376 54 Y HA 0.650 5.200 4.550 0.001 0.000 0.326 54 Y C -0.364 175.448 175.900 -0.147 0.000 0.970 54 Y CA -0.570 57.371 58.100 -0.265 0.000 1.248 54 Y CB 0.781 39.137 38.460 -0.174 0.000 1.117 54 Y HN 0.783 nan 8.280 nan 0.000 0.476 55 A N 4.070 126.746 122.820 -0.239 0.000 2.337 55 A HA 0.840 5.160 4.320 0.001 0.000 0.331 55 A C -0.509 177.056 177.584 -0.031 0.000 1.137 55 A CA -0.566 51.408 52.037 -0.106 0.000 0.807 55 A CB 1.309 20.225 19.000 -0.141 0.000 1.250 55 A HN 0.636 nan 8.150 nan 0.000 0.468 56 T N 0.736 115.394 114.554 0.173 0.000 2.942 56 T HA 0.305 4.655 4.350 0.001 0.000 0.289 56 T C 1.069 175.957 174.700 0.314 0.000 1.044 56 T CA -0.736 61.531 62.100 0.280 0.000 1.023 56 T CB 1.316 70.285 68.868 0.168 0.000 1.123 56 T HN 0.610 nan 8.240 nan 0.000 0.512 57 K N 1.155 121.579 120.400 0.039 0.000 2.152 57 K HA -0.073 4.248 4.320 0.001 0.000 0.206 57 K C 1.924 178.513 176.600 -0.018 0.000 1.048 57 K CA 1.333 57.536 56.287 -0.140 0.000 0.933 57 K CB 0.018 32.313 32.500 -0.342 0.000 0.721 57 K HN 0.420 nan 8.250 nan 0.000 0.447 58 R N 0.223 120.730 120.500 0.012 0.000 2.140 58 R HA 0.008 4.349 4.340 0.001 0.000 0.213 58 R C 0.677 177.004 176.300 0.046 0.000 1.059 58 R CA 0.375 56.489 56.100 0.023 0.000 1.000 58 R CB 0.218 30.534 30.300 0.027 0.000 0.910 58 R HN 0.013 nan 8.270 nan 0.000 0.455 59 Q N 0.777 120.621 119.800 0.074 0.000 2.275 59 Q HA 0.038 4.379 4.340 0.001 0.000 0.266 59 Q C -0.502 175.534 176.000 0.059 0.000 1.002 59 Q CA -0.425 55.416 55.803 0.063 0.000 0.761 59 Q CB 1.503 30.292 28.738 0.086 0.000 1.255 59 Q HN 0.096 nan 8.270 nan 0.000 0.446 60 D N 2.299 122.713 120.400 0.023 0.000 2.219 60 D HA -0.101 4.539 4.640 0.001 0.000 0.205 60 D C -0.393 175.900 176.300 -0.012 0.000 0.970 60 D CA 0.704 54.706 54.000 0.003 0.000 0.851 60 D CB 0.231 41.019 40.800 -0.020 0.000 0.943 60 D HN 0.380 nan 8.370 nan 0.000 0.488 61 N N 0.584 119.270 118.700 -0.024 0.000 2.806 61 N HA 0.085 4.826 4.740 0.001 0.000 0.315 61 N C 0.583 176.059 175.510 -0.055 0.000 1.738 61 N CA -0.194 52.826 53.050 -0.050 0.000 0.993 61 N CB 1.237 39.663 38.487 -0.100 0.000 1.324 61 N HN 0.144 nan 8.380 nan 0.000 0.493 62 E N 0.785 121.005 120.200 0.034 0.000 2.046 62 E HA 0.127 4.478 4.350 0.001 0.000 0.190 62 E C -0.205 176.331 176.600 -0.105 0.000 0.982 62 E CA 1.223 57.654 56.400 0.052 0.000 0.800 62 E CB 0.309 30.175 29.700 0.278 0.000 0.756 62 E HN 0.383 nan 8.360 nan 0.000 0.449 63 I N 1.096 121.634 120.570 -0.052 0.000 2.468 63 I HA 0.296 4.466 4.170 0.001 0.000 0.285 63 I C -1.404 174.734 176.117 0.036 0.000 1.039 63 I CA -1.038 60.157 61.300 -0.175 0.000 1.074 63 I CB 2.035 39.783 38.000 -0.420 0.000 1.228 63 I HN -0.011 nan 8.210 nan 0.000 0.436 64 L N 8.359 129.572 121.223 -0.016 0.000 2.446 64 L HA 0.591 4.932 4.340 0.001 0.000 0.268 64 L C -1.092 175.937 176.870 0.265 0.000 0.975 64 L CA -0.077 54.840 54.840 0.128 0.000 0.848 64 L CB 1.418 43.495 42.059 0.030 0.000 1.225 64 L HN 0.415 nan 8.230 nan 0.000 0.410 65 I N 5.357 126.194 120.570 0.444 0.000 2.315 65 I HA 0.390 4.561 4.170 0.001 0.000 0.291 65 I C -0.919 175.461 176.117 0.439 0.000 1.006 65 I CA -0.261 61.353 61.300 0.524 0.000 1.265 65 I CB 0.979 39.275 38.000 0.493 0.000 1.387 65 I HN 0.540 nan 8.210 nan 0.000 0.475 66 F N 6.821 126.902 119.950 0.219 0.000 2.601 66 F HA 0.424 4.952 4.527 0.001 0.000 0.309 66 F C -1.446 174.360 175.800 0.011 0.000 1.089 66 F CA -0.765 57.272 58.000 0.062 0.000 0.940 66 F CB 2.243 41.251 39.000 0.014 0.000 1.273 66 F HN 0.440 nan 8.300 nan 0.000 0.450 67 W N 6.474 127.174 121.300 -1.000 0.000 2.314 67 W HA 0.511 5.171 4.660 0.000 0.000 0.310 67 W C -1.149 174.941 176.519 -0.715 0.000 1.075 67 W CA -0.677 56.131 57.345 -0.895 0.000 1.253 67 W CB 1.607 30.186 29.460 -1.469 0.000 1.238 67 W HN 0.663 nan 8.180 nan 0.000 0.440 68 S N 5.376 120.648 115.700 -0.714 0.000 2.462 68 S HA 0.299 4.769 4.470 0.001 0.000 0.294 68 S C -0.276 174.001 174.600 -0.539 0.000 1.144 68 S CA -0.799 57.218 58.200 -0.305 0.000 1.088 68 S CB 2.115 65.295 63.200 -0.032 0.000 1.009 68 S HN 0.555 nan 8.310 nan 0.000 0.484 69 K N 1.562 121.874 120.400 -0.147 0.000 2.489 69 K HA -0.047 4.273 4.320 0.001 0.000 0.278 69 K C -0.432 176.126 176.600 -0.070 0.000 1.000 69 K CA 0.666 56.959 56.287 0.009 0.000 1.012 69 K CB -0.042 32.527 32.500 0.115 0.000 0.903 69 K HN 0.783 nan 8.250 nan 0.000 0.485 70 D N 2.036 122.441 120.400 0.008 0.000 3.059 70 D HA -0.233 4.407 4.640 0.001 0.000 0.220 70 D C 0.489 176.720 176.300 -0.115 0.000 1.169 70 D CA 1.458 55.453 54.000 -0.008 0.000 0.902 70 D CB -0.930 39.877 40.800 0.012 0.000 1.116 70 D HN 0.574 nan 8.370 nan 0.000 0.417 71 I N -1.877 118.518 120.570 -0.292 0.000 3.669 71 I HA 0.426 4.596 4.170 0.001 0.000 0.255 71 I C 1.540 177.362 176.117 -0.492 0.000 1.144 71 I CA 0.567 61.672 61.300 -0.325 0.000 1.447 71 I CB 0.594 38.413 38.000 -0.302 0.000 1.622 71 I HN 0.224 nan 8.210 nan 0.000 0.435 72 G N -0.057 108.137 108.800 -1.011 0.000 2.291 72 G HA2 0.009 3.970 3.960 0.001 0.000 0.249 72 G HA3 0.009 3.970 3.960 0.001 0.000 0.249 72 G C -1.705 172.474 174.900 -1.202 0.000 1.340 72 G CA -0.858 43.461 45.100 -1.301 0.000 1.017 72 G HN -0.031 nan 8.290 nan 0.000 0.470 73 Y N 1.260 121.338 120.300 -0.370 0.000 2.377 73 Y HA 0.539 5.089 4.550 0.001 0.000 0.330 73 Y C 1.101 176.921 175.900 -0.133 0.000 1.108 73 Y CA 0.542 58.546 58.100 -0.160 0.000 1.308 73 Y CB 1.655 39.962 38.460 -0.255 0.000 1.216 73 Y HN 0.617 nan 8.280 nan 0.000 0.518 74 S N 5.005 120.797 115.700 0.153 0.000 2.449 74 S HA 0.561 5.031 4.470 0.001 0.000 0.310 74 S C -1.328 173.480 174.600 0.347 0.000 1.096 74 S CA -0.597 57.703 58.200 0.167 0.000 1.095 74 S CB 0.253 63.525 63.200 0.120 0.000 1.007 74 S HN 0.458 nan 8.310 nan 0.000 0.474 75 F N 3.898 123.942 119.950 0.157 0.000 2.426 75 F HA 0.612 5.139 4.527 0.001 0.000 0.348 75 F C -0.378 175.495 175.800 0.122 0.000 1.124 75 F CA -0.273 57.873 58.000 0.243 0.000 1.008 75 F CB 1.843 41.089 39.000 0.411 0.000 1.139 75 F HN 0.598 nan 8.300 nan 0.000 0.452 76 T N 5.880 120.190 114.554 -0.407 0.000 2.812 76 T HA 0.607 4.957 4.350 0.001 0.000 0.282 76 T C -1.085 173.250 174.700 -0.607 0.000 0.990 76 T CA -0.600 61.252 62.100 -0.413 0.000 0.960 76 T CB 1.520 70.250 68.868 -0.230 0.000 0.948 76 T HN 0.315 nan 8.240 nan 0.000 0.438 77 V N 2.274 121.842 119.914 -0.577 0.000 2.487 77 V HA 0.660 4.780 4.120 0.001 0.000 0.298 77 V C 0.988 176.710 176.094 -0.621 0.000 1.028 77 V CA -0.473 61.452 62.300 -0.625 0.000 0.860 77 V CB 1.298 32.624 31.823 -0.828 0.000 0.991 77 V HN 1.208 nan 8.190 nan 0.000 0.427 78 G N 3.616 112.083 108.800 -0.556 0.000 2.341 78 G HA2 0.044 4.004 3.960 0.001 0.000 0.292 78 G HA3 0.044 4.004 3.960 0.001 0.000 0.292 78 G C 1.242 175.922 174.900 -0.367 0.000 1.021 78 G CA 0.995 45.748 45.100 -0.579 0.000 0.905 78 G HN 2.305 nan 8.290 nan 0.000 0.508 79 G N -2.105 106.541 108.800 -0.256 0.000 2.253 79 G HA2 -0.142 3.818 3.960 0.001 0.000 0.251 79 G HA3 -0.142 3.818 3.960 0.001 0.000 0.251 79 G C 0.635 175.422 174.900 -0.189 0.000 0.998 79 G CA 0.762 45.752 45.100 -0.182 0.000 0.621 79 G HN 1.761 nan 8.290 nan 0.000 0.524 80 S N 0.891 116.449 115.700 -0.236 0.000 2.513 80 S HA 0.519 4.989 4.470 0.001 0.000 0.276 80 S C -0.033 174.459 174.600 -0.181 0.000 1.254 80 S CA -0.228 57.861 58.200 -0.186 0.000 1.053 80 S CB 1.819 64.915 63.200 -0.174 0.000 0.958 80 S HN 0.513 nan 8.310 nan 0.000 0.491 81 E N 3.282 123.401 120.200 -0.135 0.000 2.183 81 E HA 0.577 4.927 4.350 0.001 0.000 0.271 81 E C -0.822 175.727 176.600 -0.086 0.000 0.919 81 E CA -0.708 55.624 56.400 -0.114 0.000 0.781 81 E CB 0.788 30.418 29.700 -0.117 0.000 1.140 81 E HN 0.686 nan 8.360 nan 0.000 0.402 82 I N 0.482 121.020 120.570 -0.052 0.000 2.846 82 I HA 0.502 4.673 4.170 0.001 0.000 0.307 82 I C -1.355 174.658 176.117 -0.173 0.000 1.053 82 I CA -1.327 59.899 61.300 -0.122 0.000 1.050 82 I CB 1.349 39.259 38.000 -0.151 0.000 1.239 82 I HN 0.309 nan 8.210 nan 0.000 0.439 83 L N 3.344 124.383 121.223 -0.307 0.000 2.331 83 L HA 0.524 4.864 4.340 0.001 0.000 0.275 83 L C -1.016 175.522 176.870 -0.554 0.000 1.022 83 L CA -0.049 54.613 54.840 -0.297 0.000 0.812 83 L CB 1.282 43.212 42.059 -0.214 0.000 1.257 83 L HN 0.432 nan 8.230 nan 0.000 0.435 84 F N 0.861 120.692 119.950 -0.198 0.000 2.434 84 F HA 0.378 4.905 4.527 0.001 0.000 0.367 84 F C 0.495 176.213 175.800 -0.137 0.000 1.093 84 F CA -0.899 56.980 58.000 -0.201 0.000 1.085 84 F CB 0.918 39.675 39.000 -0.405 0.000 1.322 84 F HN 0.400 nan 8.300 nan 0.000 0.452 85 E N 1.535 121.736 120.200 0.002 0.000 2.481 85 E HA 0.247 4.597 4.350 0.001 0.000 0.263 85 E C -0.730 175.895 176.600 0.042 0.000 0.992 85 E CA 0.415 56.795 56.400 -0.034 0.000 0.938 85 E CB 0.683 30.360 29.700 -0.038 0.000 0.933 85 E HN 0.265 nan 8.360 nan 0.000 0.453 86 V N 5.980 125.898 119.914 0.006 0.000 2.445 86 V HA 0.311 4.431 4.120 0.001 0.000 0.283 86 V C -2.254 173.912 176.094 0.120 0.000 1.014 86 V CA -1.509 60.868 62.300 0.128 0.000 0.852 86 V CB 1.429 33.425 31.823 0.288 0.000 1.021 86 V HN 0.632 nan 8.190 nan 0.000 0.435 87 P HA 0.466 nan 4.420 nan 0.000 0.282 87 P C -0.109 177.255 177.300 0.106 0.000 1.259 87 P CA -0.447 62.705 63.100 0.086 0.000 0.826 87 P CB 0.506 32.238 31.700 0.052 0.000 1.064 88 E N -0.878 119.380 120.200 0.097 0.000 2.230 88 E HA -0.183 4.167 4.350 0.001 0.000 0.206 88 E C -0.840 175.820 176.600 0.100 0.000 1.309 88 E CA -0.102 56.349 56.400 0.085 0.000 0.697 88 E CB -2.049 27.689 29.700 0.063 0.000 1.146 88 E HN 0.116 nan 8.360 nan 0.000 0.363 89 V N 1.373 121.362 119.914 0.126 0.000 2.763 89 V HA 0.265 4.385 4.120 0.001 0.000 0.306 89 V C 0.578 176.705 176.094 0.054 0.000 1.059 89 V CA 1.155 63.516 62.300 0.101 0.000 1.138 89 V CB 1.570 33.437 31.823 0.073 0.000 0.940 89 V HN 0.597 nan 8.190 nan 0.000 0.489 90 T N 4.398 118.975 114.554 0.038 0.000 2.918 90 T HA 0.371 4.721 4.350 0.001 0.000 0.286 90 T C -0.575 174.139 174.700 0.022 0.000 1.026 90 T CA -0.272 61.846 62.100 0.030 0.000 1.031 90 T CB 1.530 70.415 68.868 0.028 0.000 1.046 90 T HN 0.852 nan 8.240 nan 0.000 0.479 91 V N 4.338 124.278 119.914 0.044 0.000 2.313 91 V HA 0.716 4.837 4.120 0.001 0.000 0.252 91 V C -0.113 176.040 176.094 0.099 0.000 1.112 91 V CA 0.533 62.891 62.300 0.097 0.000 0.984 91 V CB -1.153 30.730 31.823 0.101 0.000 1.157 91 V HN 1.084 nan 8.190 nan 0.000 0.493 92 A N 6.807 129.646 122.820 0.033 0.000 2.601 92 A HA 0.832 5.153 4.320 0.001 0.000 0.291 92 A C -3.197 174.097 177.584 -0.484 0.000 1.075 92 A CA -1.332 50.560 52.037 -0.242 0.000 0.671 92 A CB 1.425 20.336 19.000 -0.149 0.000 1.277 92 A HN 0.540 nan 8.150 nan 0.000 0.417 93 P HA 0.302 nan 4.420 nan 0.000 0.265 93 P C -0.683 176.421 177.300 -0.326 0.000 1.187 93 P CA 0.194 62.964 63.100 -0.549 0.000 0.766 93 P CB 0.500 32.036 31.700 -0.273 0.000 0.820 94 V N 3.556 123.191 119.914 -0.465 0.000 2.628 94 V HA 0.305 4.425 4.120 0.001 0.000 0.306 94 V C -0.036 175.840 176.094 -0.364 0.000 1.045 94 V CA -0.507 61.556 62.300 -0.394 0.000 0.905 94 V CB 1.660 33.163 31.823 -0.534 0.000 0.997 94 V HN 0.616 nan 8.190 nan 0.000 0.436 95 H N 5.562 124.413 119.070 -0.364 0.000 2.481 95 H HA 0.655 5.211 4.556 0.001 0.000 0.333 95 H C -1.042 174.070 175.328 -0.360 0.000 1.066 95 H CA -0.483 55.233 56.048 -0.555 0.000 1.209 95 H CB 1.776 31.159 29.762 -0.633 0.000 1.445 95 H HN 0.754 nan 8.280 nan 0.000 0.488 96 I N 2.028 122.112 120.570 -0.810 0.000 2.689 96 I HA 0.498 4.668 4.170 0.001 0.000 0.299 96 I C -1.197 174.443 176.117 -0.795 0.000 1.059 96 I CA -0.793 60.096 61.300 -0.684 0.000 1.055 96 I CB 2.088 39.734 38.000 -0.590 0.000 1.243 96 I HN 0.398 nan 8.210 nan 0.000 0.425 97 c N 2.943 121.150 118.600 -0.655 0.000 2.547 97 c HA 0.825 5.395 4.570 0.001 0.000 0.313 97 c C 0.082 173.798 174.090 -0.624 0.000 1.191 97 c CA -0.097 55.897 56.329 -0.558 0.000 1.474 97 c CB 1.779 43.978 42.510 -0.518 0.000 2.081 97 c HN 0.902 nan 8.230 nan 0.000 0.476 98 T N 1.870 116.102 114.554 -0.536 0.000 2.933 98 T HA 0.808 5.158 4.350 0.001 0.000 0.305 98 T C -0.878 173.622 174.700 -0.335 0.000 1.092 98 T CA -0.174 61.578 62.100 -0.579 0.000 1.008 98 T CB 1.276 69.698 68.868 -0.744 0.000 1.102 98 T HN 1.021 nan 8.240 nan 0.000 0.469 99 S N 3.208 118.704 115.700 -0.339 0.000 2.556 99 S HA 0.819 5.290 4.470 0.001 0.000 0.271 99 S C -1.830 172.639 174.600 -0.217 0.000 1.135 99 S CA -0.928 57.088 58.200 -0.307 0.000 0.858 99 S CB 1.711 64.758 63.200 -0.254 0.000 1.114 99 S HN 0.944 nan 8.310 nan 0.000 0.468 100 W N 1.628 122.557 121.300 -0.619 0.000 3.256 100 W HA 0.663 5.323 4.660 0.001 0.000 0.324 100 W C -1.778 174.590 176.519 -0.252 0.000 1.196 100 W CA -0.360 56.769 57.345 -0.361 0.000 1.206 100 W CB 1.384 30.642 29.460 -0.337 0.000 1.385 100 W HN 0.958 nan 8.180 nan 0.000 0.522 101 E N 3.843 123.435 120.200 -1.014 0.000 2.218 101 E HA 0.243 4.593 4.350 0.001 0.000 0.263 101 E C 0.156 175.944 176.600 -1.354 0.000 0.879 101 E CA -0.136 55.670 56.400 -0.989 0.000 0.762 101 E CB 2.438 31.875 29.700 -0.439 0.000 1.166 101 E HN 0.466 nan 8.360 nan 0.000 0.415 102 S N 3.549 118.418 115.700 -1.385 0.000 2.353 102 S HA -0.213 4.257 4.470 0.001 0.000 0.222 102 S C 1.915 176.352 174.600 -0.271 0.000 1.035 102 S CA 1.915 59.704 58.200 -0.685 0.000 1.025 102 S CB -0.253 62.823 63.200 -0.207 0.000 0.902 102 S HN 0.654 nan 8.310 nan 0.000 0.440 103 A N 0.753 123.436 122.820 -0.229 0.000 1.940 103 A HA -0.158 4.163 4.320 0.001 0.000 0.221 103 A C 2.394 179.922 177.584 -0.092 0.000 1.190 103 A CA 2.854 54.822 52.037 -0.114 0.000 0.647 103 A CB -0.900 18.042 19.000 -0.097 0.000 0.821 103 A HN 0.915 nan 8.150 nan 0.000 0.457 104 S N -4.244 111.372 115.700 -0.140 0.000 2.554 104 S HA 0.436 4.906 4.470 0.001 0.000 0.227 104 S C 1.481 176.045 174.600 -0.059 0.000 1.050 104 S CA 1.094 59.244 58.200 -0.083 0.000 0.927 104 S CB 0.229 63.378 63.200 -0.084 0.000 0.859 104 S HN 2.041 nan 8.310 nan 0.000 0.494 105 G N 1.608 110.337 108.800 -0.118 0.000 2.179 105 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 105 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 105 G C 0.014 174.945 174.900 0.051 0.000 0.977 105 G CA 0.235 45.345 45.100 0.016 0.000 0.641 105 G HN 0.597 nan 8.290 nan 0.000 0.533 106 I N 1.501 122.046 120.570 -0.042 0.000 2.517 106 I HA 0.364 4.534 4.170 0.001 0.000 0.285 106 I C 1.071 177.228 176.117 0.067 0.000 1.106 106 I CA -0.314 60.997 61.300 0.018 0.000 1.402 106 I CB 1.084 39.070 38.000 -0.023 0.000 1.399 106 I HN 0.194 nan 8.210 nan 0.000 0.535 107 V N 3.676 123.701 119.914 0.185 0.000 2.630 107 V HA 0.587 4.708 4.120 0.001 0.000 0.305 107 V C -0.403 175.769 176.094 0.130 0.000 1.046 107 V CA -0.560 61.869 62.300 0.215 0.000 0.934 107 V CB 1.791 33.870 31.823 0.427 0.000 1.003 107 V HN 0.725 nan 8.190 nan 0.000 0.451 108 E N 3.043 123.248 120.200 0.008 0.000 2.212 108 E HA 0.572 4.922 4.350 0.001 0.000 0.268 108 E C -1.882 174.603 176.600 -0.191 0.000 0.902 108 E CA -0.459 55.923 56.400 -0.031 0.000 0.779 108 E CB 2.840 32.613 29.700 0.122 0.000 1.172 108 E HN 0.739 nan 8.360 nan 0.000 0.409 109 F N 2.406 122.004 119.950 -0.587 0.000 2.539 109 F HA 0.386 4.913 4.527 0.001 0.000 0.328 109 F C -1.633 173.781 175.800 -0.643 0.000 1.148 109 F CA -0.603 56.916 58.000 -0.802 0.000 0.940 109 F CB 0.887 38.824 39.000 -1.772 0.000 1.194 109 F HN 0.419 nan 8.300 nan 0.000 0.438 110 W N 6.218 127.096 121.300 -0.704 0.000 2.417 110 W HA 0.671 5.331 4.660 0.001 0.000 0.315 110 W C -1.356 174.865 176.519 -0.496 0.000 1.045 110 W CA -1.035 56.021 57.345 -0.482 0.000 1.221 110 W CB 1.686 30.886 29.460 -0.432 0.000 1.309 110 W HN 0.142 nan 8.180 nan 0.000 0.453 111 V N 4.434 124.248 119.914 -0.166 0.000 2.357 111 V HA 0.185 4.305 4.120 0.001 0.000 0.284 111 V C -0.061 175.921 176.094 -0.187 0.000 1.018 111 V CA -0.961 61.242 62.300 -0.160 0.000 0.841 111 V CB 1.317 33.114 31.823 -0.044 0.000 0.991 111 V HN 0.657 nan 8.190 nan 0.000 0.437 112 D N 4.495 124.751 120.400 -0.239 0.000 2.708 112 D HA -0.205 4.435 4.640 0.001 0.000 0.236 112 D C 1.320 177.010 176.300 -1.017 0.000 1.146 112 D CA 1.669 55.393 54.000 -0.460 0.000 0.662 112 D CB -0.953 39.751 40.800 -0.160 0.000 1.059 112 D HN 1.398 nan 8.370 nan 0.000 0.428 113 G N -1.058 107.210 108.800 -0.887 0.000 2.176 113 G HA2 -0.320 3.640 3.960 0.001 0.000 0.253 113 G HA3 -0.320 3.640 3.960 0.001 0.000 0.253 113 G C 0.187 175.041 174.900 -0.076 0.000 0.979 113 G CA 0.514 45.200 45.100 -0.689 0.000 0.641 113 G HN 0.326 nan 8.290 nan 0.000 0.530 114 K N 1.116 121.450 120.400 -0.110 0.000 2.244 114 K HA 0.526 4.847 4.320 0.001 0.000 0.260 114 K C -2.822 173.556 176.600 -0.371 0.000 0.951 114 K CA -2.086 54.118 56.287 -0.138 0.000 0.826 114 K CB 2.543 34.955 32.500 -0.146 0.000 1.108 114 K HN 0.098 nan 8.250 nan 0.000 0.433 115 P HA 0.237 nan 4.420 nan 0.000 0.281 115 P C -0.183 176.705 177.300 -0.688 0.000 1.252 115 P CA -0.501 61.762 63.100 -1.395 0.000 0.778 115 P CB 0.703 31.375 31.700 -1.713 0.000 0.895 116 R N 1.629 121.785 120.500 -0.574 0.000 2.649 116 R HA 0.280 4.620 4.340 0.001 0.000 0.270 116 R C 0.414 176.579 176.300 -0.225 0.000 1.105 116 R CA -0.987 54.946 56.100 -0.278 0.000 1.193 116 R CB 0.044 30.220 30.300 -0.206 0.000 1.120 116 R HN 0.294 nan 8.270 nan 0.000 0.561 117 V N 1.455 121.340 119.914 -0.048 0.000 3.139 117 V HA 0.000 4.121 4.120 0.001 0.000 0.307 117 V C 0.586 176.707 176.094 0.046 0.000 1.095 117 V CA 0.184 62.468 62.300 -0.026 0.000 1.160 117 V CB 0.470 32.296 31.823 0.006 0.000 1.003 117 V HN 0.550 nan 8.190 nan 0.000 0.489 118 R N 3.836 124.345 120.500 0.014 0.000 2.441 118 R HA 0.473 4.814 4.340 0.001 0.000 0.284 118 R C -0.510 175.839 176.300 0.082 0.000 1.070 118 R CA -0.295 55.838 56.100 0.056 0.000 1.047 118 R CB 0.837 31.147 30.300 0.017 0.000 1.016 118 R HN 0.673 nan 8.270 nan 0.000 0.477 119 K N 0.232 120.709 120.400 0.128 0.000 2.372 119 K HA 0.386 4.706 4.320 0.001 0.000 0.251 119 K C -0.847 175.812 176.600 0.099 0.000 1.055 119 K CA -0.812 55.520 56.287 0.075 0.000 0.879 119 K CB 2.124 34.621 32.500 -0.004 0.000 1.384 119 K HN 0.319 nan 8.250 nan 0.000 0.465 120 S N 0.786 116.530 115.700 0.072 0.000 2.472 120 S HA 0.693 5.163 4.470 0.001 0.000 0.303 120 S C -1.689 172.991 174.600 0.133 0.000 1.099 120 S CA -0.667 57.592 58.200 0.099 0.000 1.077 120 S CB 0.429 63.664 63.200 0.058 0.000 1.031 120 S HN 0.402 nan 8.310 nan 0.000 0.487 121 L N 4.735 126.088 121.223 0.217 0.000 2.676 121 L HA 0.494 4.835 4.340 0.001 0.000 0.262 121 L C -0.850 176.229 176.870 0.348 0.000 0.932 121 L CA -0.030 54.945 54.840 0.226 0.000 0.932 121 L CB 1.343 43.554 42.059 0.254 0.000 1.355 121 L HN 0.733 nan 8.230 nan 0.000 0.421 122 K N 2.846 123.367 120.400 0.202 0.000 3.419 122 K HA -0.218 4.103 4.320 0.001 0.000 0.272 122 K C -0.058 176.819 176.600 0.461 0.000 0.973 122 K CA 0.736 57.169 56.287 0.244 0.000 0.749 122 K CB -0.755 31.758 32.500 0.022 0.000 1.403 122 K HN 0.749 nan 8.250 nan 0.000 0.456 123 K N 0.230 120.804 120.400 0.290 0.000 2.451 123 K HA 0.112 4.433 4.320 0.001 0.000 0.280 123 K C 1.305 178.048 176.600 0.239 0.000 1.020 123 K CA 1.345 57.761 56.287 0.216 0.000 1.008 123 K CB 0.111 32.680 32.500 0.115 0.000 0.917 123 K HN 0.532 nan 8.250 nan 0.000 0.478 124 G N 2.867 111.798 108.800 0.219 0.000 2.205 124 G HA2 -0.346 3.614 3.960 0.001 0.000 0.261 124 G HA3 -0.346 3.614 3.960 0.001 0.000 0.261 124 G C -0.023 175.055 174.900 0.297 0.000 0.980 124 G CA 0.543 45.764 45.100 0.201 0.000 0.632 124 G HN 0.732 nan 8.290 nan 0.000 0.533 125 Y N 1.619 122.106 120.300 0.312 0.000 2.335 125 Y HA 0.486 5.036 4.550 0.001 0.000 0.348 125 Y C 0.640 176.776 175.900 0.394 0.000 1.280 125 Y CA 1.258 59.539 58.100 0.301 0.000 1.504 125 Y CB 0.933 39.553 38.460 0.266 0.000 1.366 125 Y HN 0.104 nan 8.280 nan 0.000 0.621 126 T N 3.547 117.890 114.554 -0.352 0.000 2.879 126 T HA 0.376 4.727 4.350 0.001 0.000 0.290 126 T C -1.344 173.246 174.700 -0.183 0.000 0.993 126 T CA -0.647 61.427 62.100 -0.043 0.000 0.975 126 T CB 1.088 69.928 68.868 -0.047 0.000 0.981 126 T HN 0.443 nan 8.240 nan 0.000 0.439 127 V N 3.163 123.196 119.914 0.199 0.000 2.461 127 V HA 0.529 4.649 4.120 0.001 0.000 0.275 127 V C 1.237 177.436 176.094 0.175 0.000 1.047 127 V CA -0.428 61.990 62.300 0.197 0.000 0.955 127 V CB 1.257 33.164 31.823 0.139 0.000 0.988 127 V HN 1.039 nan 8.190 nan 0.000 0.471 128 G N 3.236 112.147 108.800 0.185 0.000 2.554 128 G HA2 0.381 4.342 3.960 0.001 0.000 0.238 128 G HA3 0.381 4.342 3.960 0.001 0.000 0.238 128 G C 0.790 175.834 174.900 0.240 0.000 1.259 128 G CA 0.249 45.453 45.100 0.172 0.000 0.843 128 G HN 1.052 nan 8.290 nan 0.000 0.582 129 A N 0.644 123.569 122.820 0.174 0.000 2.169 129 A HA 0.274 4.595 4.320 0.001 0.000 0.210 129 A C 1.151 178.813 177.584 0.131 0.000 1.168 129 A CA 0.163 52.309 52.037 0.181 0.000 0.813 129 A CB 0.113 19.201 19.000 0.146 0.000 0.861 129 A HN 0.611 nan 8.150 nan 0.000 0.481 130 E N 1.266 121.529 120.200 0.104 0.000 1.861 130 E HA 0.497 4.847 4.350 0.001 0.000 0.263 130 E C -0.643 176.057 176.600 0.167 0.000 1.137 130 E CA -0.292 56.166 56.400 0.097 0.000 0.944 130 E CB 0.135 29.853 29.700 0.031 0.000 1.092 130 E HN 0.413 nan 8.360 nan 0.000 0.420 131 A N 2.883 125.742 122.820 0.064 0.000 2.401 131 A HA 0.457 4.778 4.320 0.001 0.000 0.310 131 A C -0.653 176.739 177.584 -0.319 0.000 1.075 131 A CA -0.682 51.229 52.037 -0.210 0.000 0.746 131 A CB 2.080 20.543 19.000 -0.895 0.000 1.277 131 A HN 0.375 nan 8.150 nan 0.000 0.425 132 S N 1.712 117.023 115.700 -0.647 0.000 2.448 132 S HA 0.591 5.062 4.470 0.001 0.000 0.320 132 S C -0.639 173.641 174.600 -0.535 0.000 1.071 132 S CA -0.448 57.327 58.200 -0.708 0.000 1.113 132 S CB -0.455 62.047 63.200 -1.163 0.000 0.972 132 S HN 0.452 nan 8.310 nan 0.000 0.465 133 I N 6.323 126.669 120.570 -0.374 0.000 2.330 133 I HA 0.468 4.638 4.170 0.001 0.000 0.289 133 I C -0.447 175.536 176.117 -0.224 0.000 1.001 133 I CA -0.434 60.667 61.300 -0.332 0.000 1.193 133 I CB 1.178 39.066 38.000 -0.187 0.000 1.345 133 I HN 0.488 nan 8.210 nan 0.000 0.461 134 I N 6.864 127.268 120.570 -0.277 0.000 2.466 134 I HA 0.322 4.493 4.170 0.001 0.000 0.289 134 I C -0.992 175.035 176.117 -0.150 0.000 1.026 134 I CA -0.849 60.356 61.300 -0.158 0.000 1.078 134 I CB 2.239 40.127 38.000 -0.186 0.000 1.249 134 I HN 0.265 nan 8.210 nan 0.000 0.429 135 L N 5.012 126.221 121.223 -0.025 0.000 2.295 135 L HA 0.650 4.990 4.340 0.001 0.000 0.285 135 L C 0.930 177.700 176.870 -0.167 0.000 1.035 135 L CA 0.269 55.114 54.840 0.007 0.000 0.806 135 L CB 0.969 43.161 42.059 0.221 0.000 1.214 135 L HN 0.898 nan 8.230 nan 0.000 0.426 136 G N 1.569 110.118 108.800 -0.418 0.000 2.238 136 G HA2 -0.145 3.816 3.960 0.001 0.000 0.217 136 G HA3 -0.145 3.816 3.960 0.001 0.000 0.217 136 G C 0.238 174.839 174.900 -0.500 0.000 0.996 136 G CA -0.392 44.178 45.100 -0.885 0.000 0.632 136 G HN 0.456 nan 8.290 nan 0.000 0.503 137 Q N -0.190 119.370 119.800 -0.399 0.000 2.456 137 Q HA 0.560 4.900 4.340 0.001 0.000 0.283 137 Q C -1.379 174.504 176.000 -0.194 0.000 1.084 137 Q CA -0.770 54.790 55.803 -0.404 0.000 0.801 137 Q CB 1.974 30.079 28.738 -1.056 0.000 1.434 137 Q HN 0.249 nan 8.270 nan 0.000 0.419 138 E N 1.777 121.974 120.200 -0.005 0.000 2.134 138 E HA 0.188 4.538 4.350 0.001 0.000 0.278 138 E C -1.001 175.700 176.600 0.168 0.000 0.959 138 E CA -0.343 56.116 56.400 0.097 0.000 0.783 138 E CB 0.958 30.767 29.700 0.182 0.000 1.095 138 E HN 0.424 nan 8.360 nan 0.000 0.399 139 Q N 2.963 122.827 119.800 0.106 0.000 2.296 139 Q HA 0.092 4.432 4.340 0.001 0.000 0.262 139 Q C -0.212 175.788 176.000 -0.001 0.000 0.981 139 Q CA -0.030 55.821 55.803 0.079 0.000 0.905 139 Q CB 0.898 29.626 28.738 -0.016 0.000 1.186 139 Q HN 0.365 nan 8.270 nan 0.000 0.399 140 D N 0.216 120.592 120.400 -0.040 0.000 2.407 140 D HA 0.046 4.686 4.640 0.001 0.000 0.208 140 D C -0.065 176.196 176.300 -0.065 0.000 1.083 140 D CA 0.451 54.417 54.000 -0.056 0.000 0.844 140 D CB 0.688 41.455 40.800 -0.055 0.000 0.967 140 D HN 0.477 nan 8.370 nan 0.000 0.506 141 S N -0.926 114.719 115.700 -0.091 0.000 2.607 141 S HA 0.384 4.854 4.470 0.001 0.000 0.273 141 S C -0.628 173.952 174.600 -0.033 0.000 1.148 141 S CA -0.927 57.242 58.200 -0.051 0.000 0.833 141 S CB 1.091 64.243 63.200 -0.079 0.000 1.130 141 S HN -0.047 nan 8.310 nan 0.000 0.470 142 F N 2.435 122.322 119.950 -0.105 0.000 2.484 142 F HA 0.417 4.944 4.527 0.001 0.000 0.355 142 F C 1.530 177.262 175.800 -0.114 0.000 1.170 142 F CA 1.524 59.464 58.000 -0.100 0.000 1.025 142 F CB -0.801 38.151 39.000 -0.081 0.000 1.107 142 F HN 1.286 nan 8.300 nan 0.000 0.589 143 G N 2.878 111.419 108.800 -0.433 0.000 2.141 143 G HA2 0.012 3.973 3.960 0.001 0.000 0.231 143 G HA3 0.012 3.973 3.960 0.001 0.000 0.231 143 G C 0.222 174.923 174.900 -0.332 0.000 0.984 143 G CA -0.210 44.680 45.100 -0.349 0.000 0.660 143 G HN 1.508 nan 8.290 nan 0.000 0.525 144 G N -1.107 107.398 108.800 -0.491 0.000 2.500 144 G HA2 0.581 4.542 3.960 0.001 0.000 0.299 144 G HA3 0.581 4.542 3.960 0.001 0.000 0.299 144 G C -0.130 174.205 174.900 -0.942 0.000 1.242 144 G CA 0.409 44.865 45.100 -1.073 0.000 0.859 144 G HN 1.244 nan 8.290 nan 0.000 0.481 145 N N -0.673 117.524 118.700 -0.838 0.000 2.726 145 N HA -0.150 4.590 4.740 0.001 0.000 0.253 145 N C -0.527 174.808 175.510 -0.291 0.000 1.059 145 N CA 0.330 53.120 53.050 -0.434 0.000 0.701 145 N CB -0.971 37.377 38.487 -0.231 0.000 0.899 145 N HN 0.380 nan 8.380 nan 0.000 0.548 146 F N 1.050 120.952 119.950 -0.080 0.000 2.418 146 F HA 0.288 4.815 4.527 0.001 0.000 0.341 146 F C 1.342 177.129 175.800 -0.021 0.000 1.120 146 F CA -0.563 57.397 58.000 -0.066 0.000 1.232 146 F CB 0.527 39.480 39.000 -0.078 0.000 1.175 146 F HN 0.023 nan 8.300 nan 0.000 0.569 147 E N 0.439 120.760 120.200 0.202 0.000 2.171 147 E HA 0.330 4.680 4.350 0.001 0.000 0.271 147 E C 0.807 177.484 176.600 0.129 0.000 0.916 147 E CA -0.422 56.058 56.400 0.132 0.000 0.774 147 E CB 1.734 31.494 29.700 0.101 0.000 1.128 147 E HN 0.848 nan 8.360 nan 0.000 0.403 148 G N 1.564 110.429 108.800 0.109 0.000 2.443 148 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 148 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 148 G C 1.378 176.331 174.900 0.088 0.000 1.131 148 G CA 0.784 45.938 45.100 0.092 0.000 0.775 148 G HN 0.518 nan 8.290 nan 0.000 0.547 149 S N -0.794 114.965 115.700 0.098 0.000 2.660 149 S HA 0.123 4.593 4.470 0.001 0.000 0.223 149 S C 1.484 176.174 174.600 0.150 0.000 0.963 149 S CA 0.463 58.728 58.200 0.109 0.000 0.932 149 S CB 0.149 63.409 63.200 0.100 0.000 0.775 149 S HN 0.509 nan 8.310 nan 0.000 0.531 150 Q N 1.171 121.065 119.800 0.157 0.000 2.103 150 Q HA 0.207 4.548 4.340 0.001 0.000 0.219 150 Q C -0.106 175.980 176.000 0.143 0.000 0.784 150 Q CA -0.157 55.778 55.803 0.220 0.000 1.014 150 Q CB 1.201 30.128 28.738 0.315 0.000 1.183 150 Q HN 0.677 nan 8.270 nan 0.000 0.469 151 S N 0.277 116.020 115.700 0.072 0.000 2.593 151 S HA 0.343 4.813 4.470 0.001 0.000 0.269 151 S C -0.145 174.426 174.600 -0.048 0.000 1.334 151 S CA -0.694 57.493 58.200 -0.021 0.000 1.015 151 S CB 1.110 64.292 63.200 -0.029 0.000 0.912 151 S HN 0.256 nan 8.310 nan 0.000 0.541 152 L N 2.396 123.512 121.223 -0.178 0.000 2.264 152 L HA 0.571 4.911 4.340 0.001 0.000 0.289 152 L C -1.057 175.710 176.870 -0.171 0.000 1.044 152 L CA -0.347 54.364 54.840 -0.215 0.000 0.807 152 L CB 1.092 42.984 42.059 -0.279 0.000 1.192 152 L HN 0.612 nan 8.230 nan 0.000 0.425 153 V N 6.421 126.261 119.914 -0.123 0.000 2.328 153 V HA 0.945 5.066 4.120 0.001 0.000 0.278 153 V C 0.595 176.688 176.094 -0.002 0.000 1.021 153 V CA 0.404 62.700 62.300 -0.006 0.000 0.838 153 V CB 0.021 31.831 31.823 -0.021 0.000 0.999 153 V HN 1.099 nan 8.190 nan 0.000 0.447 154 G N 4.773 113.659 108.800 0.143 0.000 2.288 154 G HA2 0.112 4.073 3.960 0.001 0.000 0.227 154 G HA3 0.112 4.073 3.960 0.001 0.000 0.227 154 G C -1.906 173.192 174.900 0.331 0.000 1.339 154 G CA -0.681 44.499 45.100 0.134 0.000 1.057 154 G HN 0.532 nan 8.290 nan 0.000 0.470 155 D N -0.173 120.456 120.400 0.381 0.000 2.269 155 D HA 0.784 5.425 4.640 0.001 0.000 0.244 155 D C -0.281 176.429 176.300 0.684 0.000 0.992 155 D CA -0.066 54.248 54.000 0.522 0.000 0.894 155 D CB 2.404 43.476 40.800 0.454 0.000 1.248 155 D HN 0.701 nan 8.370 nan 0.000 0.468 156 I N -0.237 120.767 120.570 0.724 0.000 2.775 156 I HA 0.722 4.892 4.170 0.001 0.000 0.295 156 I C -0.935 175.523 176.117 0.568 0.000 1.287 156 I CA -0.182 61.506 61.300 0.647 0.000 1.029 156 I CB 1.655 39.974 38.000 0.532 0.000 1.282 156 I HN 0.509 nan 8.210 nan 0.000 0.426 157 G N 3.375 112.363 108.800 0.315 0.000 2.619 157 G HA2 0.217 4.177 3.960 0.001 0.000 0.305 157 G HA3 0.217 4.177 3.960 0.001 0.000 0.305 157 G C -0.888 173.565 174.900 -0.744 0.000 1.330 157 G CA -0.644 44.333 45.100 -0.205 0.000 0.789 157 G HN 0.665 nan 8.290 nan 0.000 0.487 158 N N -1.156 116.578 118.700 -1.610 0.000 2.708 158 N HA -0.157 4.584 4.740 0.001 0.000 0.251 158 N C 0.343 175.522 175.510 -0.552 0.000 1.017 158 N CA 1.013 53.450 53.050 -1.021 0.000 0.742 158 N CB -1.029 37.373 38.487 -0.140 0.000 0.943 158 N HN 0.557 nan 8.380 nan 0.000 0.539 159 V N 0.898 120.423 119.914 -0.647 0.000 2.508 159 V HA 0.246 4.366 4.120 0.001 0.000 0.281 159 V C 0.696 176.917 176.094 0.211 0.000 1.041 159 V CA -0.194 62.103 62.300 -0.005 0.000 1.016 159 V CB 1.187 33.189 31.823 0.299 0.000 0.984 159 V HN 0.232 nan 8.190 nan 0.000 0.478 160 N N 4.754 123.501 118.700 0.079 0.000 2.277 160 N HA 0.622 5.362 4.740 0.001 0.000 0.286 160 N C -1.139 174.278 175.510 -0.155 0.000 1.140 160 N CA -0.655 52.364 53.050 -0.052 0.000 0.799 160 N CB 2.896 41.303 38.487 -0.133 0.000 1.596 160 N HN 0.633 nan 8.380 nan 0.000 0.473 161 M N 1.266 120.678 119.600 -0.313 0.000 2.386 161 M HA 0.486 4.967 4.480 0.001 0.000 0.293 161 M C -1.838 174.352 176.300 -0.183 0.000 1.120 161 M CA -0.543 54.719 55.300 -0.063 0.000 0.909 161 M CB 2.427 35.085 32.600 0.096 0.000 1.661 161 M HN 0.490 nan 8.290 nan 0.000 0.452 162 W N 2.180 123.460 121.300 -0.033 0.000 2.719 162 W HA 0.292 4.952 4.660 0.001 0.000 0.352 162 W C 0.025 176.551 176.519 0.013 0.000 1.085 162 W CA -0.551 56.729 57.345 -0.108 0.000 1.187 162 W CB 1.543 30.655 29.460 -0.580 0.000 1.417 162 W HN 0.716 nan 8.180 nan 0.000 0.557 163 D N -0.189 120.430 120.400 0.364 0.000 2.325 163 D HA 0.068 4.708 4.640 0.001 0.000 0.225 163 D C -0.212 176.352 176.300 0.441 0.000 1.096 163 D CA 0.110 54.346 54.000 0.394 0.000 0.844 163 D CB -0.511 40.504 40.800 0.358 0.000 0.925 163 D HN 0.132 nan 8.370 nan 0.000 0.513 164 F N -2.134 117.970 119.950 0.258 0.000 2.692 164 F HA 0.673 5.200 4.527 0.001 0.000 0.320 164 F C -0.905 174.913 175.800 0.031 0.000 1.123 164 F CA -1.890 56.182 58.000 0.120 0.000 0.961 164 F CB 0.831 39.880 39.000 0.081 0.000 1.383 164 F HN -0.316 nan 8.300 nan 0.000 0.483 165 V N 3.267 123.240 119.914 0.099 0.000 2.432 165 V HA 0.213 4.334 4.120 0.001 0.000 0.271 165 V C -0.045 175.970 176.094 -0.132 0.000 1.046 165 V CA -0.456 61.781 62.300 -0.105 0.000 0.945 165 V CB 0.654 32.431 31.823 -0.076 0.000 0.992 165 V HN 0.526 nan 8.190 nan 0.000 0.471 166 L N 5.408 126.372 121.223 -0.432 0.000 2.453 166 L HA 0.192 4.533 4.340 0.001 0.000 0.272 166 L C 0.977 177.659 176.870 -0.315 0.000 1.182 166 L CA 0.828 55.379 54.840 -0.482 0.000 0.858 166 L CB 1.082 42.642 42.059 -0.830 0.000 1.120 166 L HN 0.916 nan 8.230 nan 0.000 0.474 167 S N 4.031 119.598 115.700 -0.221 0.000 2.603 167 S HA 0.344 4.814 4.470 0.001 0.000 0.268 167 S C -1.795 172.643 174.600 -0.270 0.000 1.317 167 S CA -0.977 57.125 58.200 -0.163 0.000 1.012 167 S CB 0.652 63.797 63.200 -0.092 0.000 0.926 167 S HN 0.520 nan 8.310 nan 0.000 0.539 168 P HA -0.110 nan 4.420 nan 0.000 0.216 168 P C 0.802 177.946 177.300 -0.261 0.000 1.150 168 P CA 1.299 64.270 63.100 -0.215 0.000 0.843 168 P CB -0.034 31.737 31.700 0.119 0.000 0.787 169 D N -0.533 119.777 120.400 -0.150 0.000 2.144 169 D HA -0.144 4.497 4.640 0.001 0.000 0.200 169 D C 1.825 178.022 176.300 -0.172 0.000 0.978 169 D CA 1.079 55.007 54.000 -0.121 0.000 0.833 169 D CB -0.265 40.496 40.800 -0.065 0.000 0.961 169 D HN 0.359 nan 8.370 nan 0.000 0.470 170 E N 0.496 120.562 120.200 -0.224 0.000 2.072 170 E HA -0.069 4.282 4.350 0.001 0.000 0.191 170 E C 2.387 178.752 176.600 -0.393 0.000 0.985 170 E CA 0.338 56.583 56.400 -0.259 0.000 0.801 170 E CB 0.047 29.580 29.700 -0.278 0.000 0.750 170 E HN 0.253 nan 8.360 nan 0.000 0.452 171 I N 1.732 121.962 120.570 -0.566 0.000 2.226 171 I HA -0.292 3.878 4.170 0.001 0.000 0.245 171 I C 2.507 178.335 176.117 -0.482 0.000 1.100 171 I CA 0.782 61.650 61.300 -0.719 0.000 1.374 171 I CB -0.334 36.900 38.000 -1.277 0.000 1.057 171 I HN 0.209 nan 8.210 nan 0.000 0.413 172 N N 0.630 119.104 118.700 -0.377 0.000 2.069 172 N HA -0.223 4.517 4.740 0.001 0.000 0.191 172 N C 1.962 177.419 175.510 -0.088 0.000 1.031 172 N CA 2.408 55.361 53.050 -0.160 0.000 0.852 172 N CB -0.026 38.410 38.487 -0.085 0.000 1.018 172 N HN 0.428 nan 8.380 nan 0.000 0.423 173 T N -0.822 113.668 114.554 -0.106 0.000 2.915 173 T HA -0.018 4.332 4.350 0.001 0.000 0.269 173 T C 2.198 176.876 174.700 -0.037 0.000 1.071 173 T CA 0.647 62.723 62.100 -0.040 0.000 1.132 173 T CB -0.399 68.469 68.868 -0.000 0.000 0.878 173 T HN 0.194 nan 8.240 nan 0.000 0.479 174 I N -0.315 120.161 120.570 -0.156 0.000 2.179 174 I HA -0.066 4.104 4.170 0.001 0.000 0.242 174 I C 2.430 178.438 176.117 -0.182 0.000 1.088 174 I CA 1.606 62.758 61.300 -0.246 0.000 1.357 174 I CB -0.438 37.266 38.000 -0.494 0.000 1.051 174 I HN 0.224 nan 8.210 nan 0.000 0.409 175 Y N 1.000 121.090 120.300 -0.351 0.000 2.200 175 Y HA -0.185 4.365 4.550 0.001 0.000 0.290 175 Y C 2.157 177.907 175.900 -0.250 0.000 1.137 175 Y CA 1.443 59.264 58.100 -0.464 0.000 1.163 175 Y CB -0.023 38.212 38.460 -0.376 0.000 0.988 175 Y HN -0.010 nan 8.280 nan 0.000 0.518 176 L N -0.426 120.667 121.223 -0.217 0.000 2.478 176 L HA 0.166 4.506 4.340 0.001 0.000 0.223 176 L C 1.932 178.717 176.870 -0.141 0.000 1.140 176 L CA 1.597 56.305 54.840 -0.220 0.000 0.842 176 L CB -1.164 40.853 42.059 -0.070 0.000 0.953 176 L HN 0.596 nan 8.230 nan 0.000 0.452 177 G N -1.572 107.186 108.800 -0.070 0.000 2.201 177 G HA2 -0.194 3.766 3.960 0.001 0.000 0.212 177 G HA3 -0.194 3.766 3.960 0.001 0.000 0.212 177 G C 0.862 175.825 174.900 0.104 0.000 0.994 177 G CA 0.004 45.120 45.100 0.027 0.000 0.644 177 G HN 0.603 nan 8.290 nan 0.000 0.508 178 G N 0.654 109.513 108.800 0.098 0.000 2.846 178 G HA2 0.412 4.372 3.960 0.001 0.000 0.257 178 G HA3 0.412 4.372 3.960 0.001 0.000 0.257 178 G C -1.610 173.421 174.900 0.217 0.000 1.253 178 G CA 0.292 45.466 45.100 0.124 0.000 0.918 178 G HN 0.378 nan 8.290 nan 0.000 0.597 179 P HA 0.521 nan 4.420 nan 0.000 0.278 179 P C -0.753 176.695 177.300 0.245 0.000 1.238 179 P CA -0.206 62.943 63.100 0.081 0.000 0.794 179 P CB 0.824 32.552 31.700 0.046 0.000 0.955 180 F N -1.956 118.073 119.950 0.131 0.000 2.741 180 F HA 0.664 5.192 4.527 0.001 0.000 0.311 180 F C -1.424 174.497 175.800 0.202 0.000 1.149 180 F CA -1.089 57.031 58.000 0.200 0.000 0.930 180 F CB 0.873 40.043 39.000 0.284 0.000 1.312 180 F HN 0.263 nan 8.300 nan 0.000 0.450 181 S N 0.806 116.780 115.700 0.456 0.000 2.789 181 S HA 0.721 5.192 4.470 0.001 0.000 0.286 181 S C -3.284 171.496 174.600 0.300 0.000 1.153 181 S CA -1.262 57.098 58.200 0.266 0.000 1.084 181 S CB 1.210 64.503 63.200 0.156 0.000 1.036 181 S HN 0.533 nan 8.310 nan 0.000 0.484 182 P HA 0.358 nan 4.420 nan 0.000 0.278 182 P C -0.064 177.069 177.300 -0.279 0.000 1.238 182 P CA -0.594 62.041 63.100 -0.774 0.000 0.794 182 P CB 0.514 31.575 31.700 -1.066 0.000 0.955 183 N N 0.707 119.296 118.700 -0.186 0.000 2.204 183 N HA 0.062 4.802 4.740 0.001 0.000 0.219 183 N C 0.194 175.735 175.510 0.053 0.000 1.151 183 N CA -0.084 52.992 53.050 0.044 0.000 0.867 183 N CB -0.228 38.384 38.487 0.209 0.000 1.043 183 N HN 0.139 nan 8.380 nan 0.000 0.516 184 V N -0.750 119.156 119.914 -0.014 0.000 3.134 184 V HA 0.362 4.482 4.120 0.001 0.000 0.222 184 V C -0.308 175.824 176.094 0.064 0.000 1.247 184 V CA 0.232 62.573 62.300 0.069 0.000 1.281 184 V CB 0.053 31.952 31.823 0.128 0.000 1.169 184 V HN 0.027 nan 8.190 nan 0.000 0.512 185 L N 2.098 123.336 121.223 0.026 0.000 2.322 185 L HA 0.596 4.936 4.340 0.001 0.000 0.281 185 L C -0.567 176.309 176.870 0.011 0.000 1.014 185 L CA -0.020 54.869 54.840 0.082 0.000 0.815 185 L CB 1.211 43.386 42.059 0.194 0.000 1.247 185 L HN 0.221 nan 8.230 nan 0.000 0.421 186 N N 1.646 120.394 118.700 0.080 0.000 2.491 186 N HA 0.085 4.825 4.740 0.001 0.000 0.274 186 N C 0.401 176.028 175.510 0.194 0.000 1.023 186 N CA -0.528 52.576 53.050 0.090 0.000 0.902 186 N CB 1.115 39.621 38.487 0.031 0.000 1.267 186 N HN 0.690 nan 8.380 nan 0.000 0.503 187 W N 3.795 125.136 121.300 0.068 0.000 2.364 187 W HA -0.088 4.572 4.660 0.001 0.000 0.281 187 W C 0.692 177.244 176.519 0.055 0.000 1.219 187 W CA 0.802 58.200 57.345 0.088 0.000 1.220 187 W CB 0.435 29.972 29.460 0.129 0.000 1.127 187 W HN 0.570 nan 8.180 nan 0.000 0.556 188 R N -0.333 120.232 120.500 0.109 0.000 2.297 188 R HA 0.097 4.437 4.340 0.001 0.000 0.197 188 R C 0.436 176.718 176.300 -0.031 0.000 0.943 188 R CA 0.693 56.795 56.100 0.003 0.000 1.038 188 R CB 0.129 30.433 30.300 0.006 0.000 0.957 188 R HN -0.041 nan 8.270 nan 0.000 0.484 189 A N 0.818 123.629 122.820 -0.014 0.000 3.300 189 A HA 0.262 4.582 4.320 0.001 0.000 0.300 189 A C -1.335 176.260 177.584 0.017 0.000 1.099 189 A CA -0.597 51.437 52.037 -0.005 0.000 0.846 189 A CB 0.317 19.321 19.000 0.008 0.000 1.255 189 A HN 0.101 nan 8.150 nan 0.000 0.519 190 L N 0.988 122.212 121.223 0.001 0.000 2.282 190 L HA 0.526 4.867 4.340 0.001 0.000 0.288 190 L C -0.208 176.763 176.870 0.168 0.000 1.033 190 L CA 0.084 54.967 54.840 0.072 0.000 0.807 190 L CB 1.040 43.061 42.059 -0.064 0.000 1.209 190 L HN 0.378 nan 8.230 nan 0.000 0.423 191 K N 6.328 126.820 120.400 0.154 0.000 2.281 191 K HA 0.456 4.776 4.320 0.001 0.000 0.272 191 K C -1.503 175.200 176.600 0.172 0.000 1.048 191 K CA -0.443 55.901 56.287 0.096 0.000 0.898 191 K CB 1.012 33.539 32.500 0.045 0.000 1.128 191 K HN 0.585 nan 8.250 nan 0.000 0.460 192 Y N -0.757 119.555 120.300 0.020 0.000 2.615 192 Y HA 0.551 5.102 4.550 0.001 0.000 0.341 192 Y C -1.155 174.733 175.900 -0.021 0.000 1.089 192 Y CA -1.345 56.766 58.100 0.018 0.000 1.049 192 Y CB 1.666 40.163 38.460 0.060 0.000 1.296 192 Y HN 0.463 nan 8.280 nan 0.000 0.470 193 E N 1.645 121.873 120.200 0.045 0.000 2.275 193 E HA 0.627 4.978 4.350 0.001 0.000 0.270 193 E C -2.001 174.568 176.600 -0.052 0.000 0.882 193 E CA -0.942 55.415 56.400 -0.072 0.000 0.758 193 E CB 2.527 32.192 29.700 -0.058 0.000 1.195 193 E HN 0.682 nan 8.360 nan 0.000 0.419 194 V N 3.350 123.201 119.914 -0.104 0.000 2.532 194 V HA 0.369 4.489 4.120 0.001 0.000 0.295 194 V C -0.395 175.509 176.094 -0.317 0.000 1.041 194 V CA -0.588 61.587 62.300 -0.209 0.000 0.926 194 V CB 1.585 33.325 31.823 -0.139 0.000 0.992 194 V HN 0.679 nan 8.190 nan 0.000 0.457 195 Q N 2.079 121.575 119.800 -0.506 0.000 2.304 195 Q HA 0.656 4.997 4.340 0.001 0.000 0.270 195 Q C 0.021 175.806 176.000 -0.358 0.000 1.035 195 Q CA 0.802 56.303 55.803 -0.503 0.000 0.781 195 Q CB 1.744 29.941 28.738 -0.902 0.000 1.261 195 Q HN 1.237 nan 8.270 nan 0.000 0.444 196 G N 2.851 111.523 108.800 -0.214 0.000 2.542 196 G HA2 -0.271 3.690 3.960 0.001 0.000 0.235 196 G HA3 -0.271 3.690 3.960 0.001 0.000 0.235 196 G C -0.688 174.083 174.900 -0.216 0.000 1.286 196 G CA -0.136 44.880 45.100 -0.141 0.000 0.904 196 G HN 0.593 nan 8.290 nan 0.000 0.577 197 E N 0.148 120.251 120.200 -0.161 0.000 1.852 197 E HA 0.509 4.860 4.350 0.001 0.000 0.276 197 E C -0.144 176.216 176.600 -0.401 0.000 1.163 197 E CA -0.014 56.235 56.400 -0.251 0.000 1.117 197 E CB 0.151 29.847 29.700 -0.007 0.000 1.124 197 E HN 0.708 nan 8.360 nan 0.000 0.458 198 V N 4.286 123.771 119.914 -0.715 0.000 2.638 198 V HA 0.516 4.636 4.120 0.001 0.000 0.306 198 V C -0.614 174.994 176.094 -0.811 0.000 1.052 198 V CA -0.800 61.071 62.300 -0.715 0.000 0.885 198 V CB 1.104 32.557 31.823 -0.616 0.000 0.999 198 V HN 0.319 nan 8.190 nan 0.000 0.424 199 F N 0.752 120.606 119.950 -0.160 0.000 2.579 199 F HA 0.666 5.194 4.527 0.001 0.000 0.324 199 F C 0.516 176.330 175.800 0.024 0.000 1.058 199 F CA -0.783 57.191 58.000 -0.043 0.000 0.944 199 F CB 2.215 41.187 39.000 -0.046 0.000 1.245 199 F HN 0.263 nan 8.300 nan 0.000 0.477 200 T N 2.981 117.673 114.554 0.229 0.000 2.788 200 T HA 0.447 4.797 4.350 0.001 0.000 0.296 200 T C -0.448 174.283 174.700 0.051 0.000 1.009 200 T CA -0.803 61.356 62.100 0.098 0.000 0.949 200 T CB 0.518 69.422 68.868 0.060 0.000 0.946 200 T HN 0.226 nan 8.240 nan 0.000 0.453 201 K N 3.012 123.411 120.400 -0.001 0.000 2.444 201 K HA 0.561 4.881 4.320 0.001 0.000 0.252 201 K C -2.922 173.624 176.600 -0.090 0.000 0.993 201 K CA -2.730 53.533 56.287 -0.040 0.000 0.847 201 K CB 1.389 33.862 32.500 -0.045 0.000 1.340 201 K HN 0.169 nan 8.250 nan 0.000 0.446 202 P HA -0.026 nan 4.420 nan 0.000 0.266 202 P C -0.471 176.680 177.300 -0.249 0.000 1.195 202 P CA 0.046 63.062 63.100 -0.141 0.000 0.768 202 P CB 0.279 31.909 31.700 -0.118 0.000 0.838 203 Q N 2.399 121.983 119.800 -0.360 0.000 2.392 203 Q HA 0.121 4.461 4.340 0.001 0.000 0.262 203 Q C 0.181 175.739 176.000 -0.736 0.000 1.003 203 Q CA -0.197 55.142 55.803 -0.774 0.000 0.888 203 Q CB 0.403 28.515 28.738 -1.043 0.000 1.260 203 Q HN 0.398 nan 8.270 nan 0.000 0.435 204 L N 0.425 121.114 121.223 -0.891 0.000 2.341 204 L HA 0.082 4.423 4.340 0.001 0.000 0.214 204 L C 0.409 177.097 176.870 -0.304 0.000 1.115 204 L CA 0.010 54.599 54.840 -0.419 0.000 0.820 204 L CB -0.221 41.764 42.059 -0.124 0.000 0.944 204 L HN 0.713 nan 8.230 nan 0.000 0.452 205 W N -0.273 120.920 121.300 -0.179 0.000 2.359 205 W HA 0.580 5.240 4.660 0.001 0.000 0.344 205 W C -2.336 174.048 176.519 -0.226 0.000 1.170 205 W CA -2.867 54.316 57.345 -0.270 0.000 1.296 205 W CB -1.323 27.834 29.460 -0.504 0.000 1.197 205 W HN -0.338 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.102 63.100 0.003 0.000 0.800 206 P CB 0.000 31.689 31.700 -0.018 0.000 0.726