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 3hxk_1_C DATA FIRST_RESID 15 DATA SEQUENCE NKSTFSLNDT AWVDFYQLQN XXXXXXYTFP AIIICPGGGY QHISQRESDP DATA SEQUENCE LALAFLAQGY QVLLLNYTVX NKGTNYNFLS QNLEEVQAVF SLIHQNHKEW DATA SEQUENCE QINPEQVFLL GCSAGGHLAA WYGNSEQIHR PKGVILCYPV TSFTFGWPSD DATA SEQUENCE LSHFNFEIEN ISEYNISEKV TSSTPPTFIW HTADDEGVPI YNSLKYCDRL DATA SEQUENCE SKHQVPFEAH FFESGPHGVS LANRTTAPSD AYCLPSVHRW VSWASDWLER DATA SEQUENCE QIKNLE 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.400 175.510 -0.184 0.000 1.280 15 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 15 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 16 K N 0.615 120.884 120.400 -0.218 0.000 2.569 16 K HA 0.545 4.867 4.320 0.003 0.000 0.259 16 K C -2.128 174.306 176.600 -0.275 0.000 0.932 16 K CA -0.289 55.778 56.287 -0.367 0.000 0.833 16 K CB 1.414 33.665 32.500 -0.414 0.000 1.340 16 K HN 0.110 nan 8.250 nan 0.000 0.429 17 S N 0.961 116.486 115.700 -0.291 0.000 2.570 17 S HA 0.323 4.795 4.470 0.003 0.000 0.286 17 S C -0.854 173.580 174.600 -0.277 0.000 1.143 17 S CA -0.871 57.177 58.200 -0.253 0.000 0.921 17 S CB 1.412 64.480 63.200 -0.221 0.000 1.108 17 S HN 0.479 nan 8.310 nan 0.000 0.456 18 T N 2.698 117.084 114.554 -0.281 0.000 2.882 18 T HA 0.635 4.987 4.350 0.003 0.000 0.287 18 T C -1.037 173.428 174.700 -0.391 0.000 1.014 18 T CA -0.062 61.944 62.100 -0.156 0.000 1.049 18 T CB -0.019 68.852 68.868 0.006 0.000 1.001 18 T HN 0.518 nan 8.240 nan 0.000 0.525 19 F N 1.429 121.421 119.950 0.068 0.000 2.579 19 F HA 0.331 4.860 4.527 0.003 0.000 0.325 19 F C 0.669 176.464 175.800 -0.008 0.000 1.162 19 F CA -1.033 56.997 58.000 0.051 0.000 0.946 19 F CB 1.396 40.449 39.000 0.088 0.000 1.211 19 F HN 0.582 nan 8.300 nan 0.000 0.447 20 S N 2.999 118.746 115.700 0.078 0.000 2.549 20 S HA 0.249 4.721 4.470 0.003 0.000 0.286 20 S C 0.282 174.878 174.600 -0.007 0.000 1.314 20 S CA -0.454 57.700 58.200 -0.077 0.000 1.062 20 S CB 1.236 64.367 63.200 -0.116 0.000 0.865 20 S HN 0.656 nan 8.310 nan 0.000 0.498 21 L N 2.497 123.679 121.223 -0.068 0.000 2.738 21 L HA 0.520 4.862 4.340 0.003 0.000 0.178 21 L C 0.547 177.394 176.870 -0.039 0.000 1.281 21 L CA 1.009 55.840 54.840 -0.014 0.000 0.864 21 L CB -0.493 41.577 42.059 0.019 0.000 1.224 21 L HN 0.746 nan 8.230 nan 0.000 0.520 22 N N -1.598 117.061 118.700 -0.068 0.000 3.061 22 N HA 0.150 4.892 4.740 0.003 0.000 0.346 22 N C 0.122 175.564 175.510 -0.114 0.000 1.392 22 N CA -0.244 52.773 53.050 -0.055 0.000 0.762 22 N CB 0.136 38.620 38.487 -0.004 0.000 1.367 22 N HN 0.033 nan 8.380 nan 0.000 0.607 23 D N -0.779 119.579 120.400 -0.070 0.000 2.149 23 D HA -0.109 4.533 4.640 0.003 0.000 0.198 23 D C -0.130 176.089 176.300 -0.135 0.000 0.990 23 D CA 1.350 55.302 54.000 -0.080 0.000 0.839 23 D CB 0.098 40.886 40.800 -0.019 0.000 0.948 23 D HN 0.347 nan 8.370 nan 0.000 0.460 24 T N -0.967 113.527 114.554 -0.100 0.000 3.133 24 T HA 0.659 5.011 4.350 0.003 0.000 0.368 24 T C -1.516 173.183 174.700 -0.001 0.000 1.190 24 T CA -0.081 61.981 62.100 -0.063 0.000 1.282 24 T CB -0.013 68.880 68.868 0.041 0.000 1.042 24 T HN 0.104 nan 8.240 nan 0.000 0.536 25 A N 4.433 127.185 122.820 -0.113 0.000 2.330 25 A HA 0.396 4.718 4.320 0.003 0.000 0.303 25 A C -0.585 177.020 177.584 0.036 0.000 1.150 25 A CA -0.857 51.234 52.037 0.091 0.000 0.921 25 A CB 0.080 19.127 19.000 0.079 0.000 1.462 25 A HN 0.660 nan 8.150 nan 0.000 0.388 26 W N 1.220 122.543 121.300 0.038 0.000 2.184 26 W HA 0.498 5.160 4.660 0.003 0.000 0.338 26 W C -0.315 176.254 176.519 0.084 0.000 1.257 26 W CA -0.314 57.062 57.345 0.051 0.000 1.243 26 W CB 1.832 31.307 29.460 0.025 0.000 1.122 26 W HN 0.425 nan 8.180 nan 0.000 0.585 27 V N 2.860 122.954 119.914 0.300 0.000 2.538 27 V HA 0.002 4.124 4.120 0.003 0.000 0.265 27 V C -0.362 175.891 176.094 0.265 0.000 0.977 27 V CA -0.796 61.658 62.300 0.256 0.000 0.852 27 V CB 0.740 32.687 31.823 0.207 0.000 1.058 27 V HN 0.388 nan 8.190 nan 0.000 0.462 28 D N 3.518 124.062 120.400 0.239 0.000 2.417 28 D HA 0.176 4.818 4.640 0.003 0.000 0.250 28 D C -0.475 175.942 176.300 0.194 0.000 1.166 28 D CA 0.497 54.578 54.000 0.135 0.000 0.881 28 D CB 1.578 42.449 40.800 0.118 0.000 1.164 28 D HN 0.485 nan 8.370 nan 0.000 0.467 29 F N 3.777 123.663 119.950 -0.106 0.000 2.382 29 F HA 0.267 4.795 4.527 0.003 0.000 0.361 29 F C -1.262 174.413 175.800 -0.209 0.000 1.109 29 F CA -0.966 56.978 58.000 -0.093 0.000 1.031 29 F CB 0.526 39.437 39.000 -0.147 0.000 1.234 29 F HN 0.152 nan 8.300 nan 0.000 0.445 30 Y N 4.818 124.783 120.300 -0.560 0.000 2.327 30 Y HA 0.396 4.948 4.550 0.003 0.000 0.336 30 Y C 0.048 175.412 175.900 -0.894 0.000 1.035 30 Y CA -0.448 57.295 58.100 -0.595 0.000 1.165 30 Y CB 1.111 39.435 38.460 -0.226 0.000 1.181 30 Y HN 0.583 nan 8.280 nan 0.000 0.494 31 Q N 3.096 122.500 119.800 -0.660 0.000 2.389 31 Q HA 0.670 5.012 4.340 0.003 0.000 0.277 31 Q C -2.172 173.775 176.000 -0.089 0.000 1.082 31 Q CA -0.874 54.685 55.803 -0.406 0.000 0.810 31 Q CB 2.401 30.834 28.738 -0.508 0.000 1.374 31 Q HN 0.730 nan 8.270 nan 0.000 0.422 32 L N 1.735 123.008 121.223 0.084 0.000 2.170 32 L HA 0.668 5.011 4.340 0.003 0.000 0.247 32 L C -1.914 175.098 176.870 0.236 0.000 1.078 32 L CA -0.330 54.583 54.840 0.123 0.000 0.936 32 L CB 2.241 44.355 42.059 0.092 0.000 1.528 32 L HN 0.754 nan 8.230 nan 0.000 0.455 33 Q N 0.838 120.773 119.800 0.225 0.000 2.327 33 Q HA 0.320 4.662 4.340 0.003 0.000 0.265 33 Q C -1.075 175.052 176.000 0.210 0.000 0.993 33 Q CA -0.478 55.469 55.803 0.241 0.000 0.885 33 Q CB 1.121 29.938 28.738 0.131 0.000 1.379 33 Q HN 0.725 nan 8.270 nan 0.000 0.408 42 T N 1.763 116.301 114.554 -0.027 0.000 3.318 42 T HA 0.353 4.705 4.350 0.003 0.000 0.304 42 T C -1.373 173.405 174.700 0.129 0.000 1.051 42 T CA -0.584 61.501 62.100 -0.025 0.000 1.546 42 T CB -0.509 68.382 68.868 0.038 0.000 0.875 42 T HN 0.224 nan 8.240 nan 0.000 0.578 43 F N 3.471 123.537 119.950 0.193 0.000 2.578 43 F HA 0.290 4.818 4.527 0.002 0.000 0.376 43 F C -1.597 174.288 175.800 0.140 0.000 1.085 43 F CA -2.753 55.324 58.000 0.128 0.000 1.260 43 F CB -0.190 38.864 39.000 0.089 0.000 1.095 43 F HN 0.184 nan 8.300 nan 0.000 0.573 44 P HA 0.244 nan 4.420 nan 0.000 0.271 44 P C -0.706 176.843 177.300 0.415 0.000 1.233 44 P CA -0.067 63.229 63.100 0.326 0.000 0.764 44 P CB 1.028 32.916 31.700 0.314 0.000 0.825 45 A N 5.020 128.088 122.820 0.412 0.000 2.246 45 A HA 0.732 5.054 4.320 0.003 0.000 0.291 45 A C -0.172 177.650 177.584 0.397 0.000 1.103 45 A CA -0.632 51.638 52.037 0.389 0.000 0.844 45 A CB 0.657 19.845 19.000 0.312 0.000 1.136 45 A HN 0.648 nan 8.150 nan 0.000 0.500 46 I N 0.410 121.126 120.570 0.244 0.000 2.685 46 I HA 0.363 4.535 4.170 0.003 0.000 0.289 46 I C -1.916 174.208 176.117 0.011 0.000 1.292 46 I CA -0.582 60.790 61.300 0.119 0.000 1.050 46 I CB 1.496 39.434 38.000 -0.104 0.000 1.301 46 I HN 0.481 nan 8.210 nan 0.000 0.425 47 I N 8.002 128.557 120.570 -0.025 0.000 2.396 47 I HA 0.423 4.595 4.170 0.003 0.000 0.292 47 I C 0.236 176.334 176.117 -0.031 0.000 0.999 47 I CA -0.112 61.158 61.300 -0.051 0.000 1.310 47 I CB 1.158 39.061 38.000 -0.162 0.000 1.404 47 I HN 0.295 nan 8.210 nan 0.000 0.496 48 I N 4.696 125.270 120.570 0.006 0.000 2.562 48 I HA 0.372 4.544 4.170 0.003 0.000 0.301 48 I C -0.856 175.308 176.117 0.079 0.000 1.003 48 I CA -0.477 60.836 61.300 0.021 0.000 1.127 48 I CB 1.787 39.806 38.000 0.033 0.000 1.304 48 I HN 0.434 nan 8.210 nan 0.000 0.446 49 C N 6.130 125.474 119.300 0.073 0.000 2.647 49 C HA 0.318 4.780 4.460 0.003 0.000 0.273 49 C C -2.270 172.815 174.990 0.158 0.000 1.088 49 C CA -1.488 57.605 59.018 0.126 0.000 1.529 49 C CB 0.053 27.783 27.740 -0.016 0.000 1.810 49 C HN 0.438 nan 8.230 nan 0.000 0.422 50 P HA 0.131 nan 4.420 nan 0.000 0.265 50 P C 0.479 177.888 177.300 0.181 0.000 1.193 50 P CA 0.927 64.124 63.100 0.161 0.000 0.765 50 P CB 0.870 32.646 31.700 0.128 0.000 0.823 51 G N 1.015 109.874 108.800 0.099 0.000 2.588 51 G HA2 0.460 4.422 3.960 0.003 0.000 0.278 51 G HA3 0.460 4.422 3.960 0.003 0.000 0.278 51 G C 0.495 175.447 174.900 0.086 0.000 1.307 51 G CA -0.232 44.901 45.100 0.055 0.000 1.016 51 G HN 0.765 nan 8.290 nan 0.000 0.503 52 G N -2.758 106.040 108.800 -0.003 0.000 3.034 52 G HA2 0.425 4.387 3.960 0.003 0.000 0.222 52 G HA3 0.425 4.387 3.960 0.003 0.000 0.222 52 G C 0.928 175.656 174.900 -0.287 0.000 0.980 52 G CA 0.660 45.728 45.100 -0.053 0.000 1.008 52 G HN 2.220 nan 8.290 nan 0.000 0.632 53 G N -0.107 108.544 108.800 -0.247 0.000 2.361 53 G HA2 -0.189 3.773 3.960 0.003 0.000 0.294 53 G HA3 -0.189 3.773 3.960 0.003 0.000 0.294 53 G C 0.888 175.737 174.900 -0.084 0.000 1.004 53 G CA 1.175 46.173 45.100 -0.169 0.000 0.870 53 G HN 1.765 nan 8.290 nan 0.000 0.510 54 Y N -3.336 116.973 120.300 0.015 0.000 4.899 54 Y HA -0.376 4.176 4.550 0.004 0.000 0.241 54 Y C 2.117 178.087 175.900 0.116 0.000 0.976 54 Y CA 2.655 60.854 58.100 0.164 0.000 1.952 54 Y CB -1.727 36.806 38.460 0.122 0.000 1.496 54 Y HN 0.723 nan 8.280 nan 0.000 0.545 55 Q N 1.056 120.901 119.800 0.075 0.000 2.008 55 Q HA 0.034 4.377 4.340 0.003 0.000 0.196 55 Q C 1.004 177.010 176.000 0.011 0.000 0.973 55 Q CA 2.282 58.128 55.803 0.072 0.000 0.826 55 Q CB 0.046 28.800 28.738 0.027 0.000 0.894 55 Q HN 0.712 nan 8.270 nan 0.000 0.439 56 H N -2.448 116.659 119.070 0.062 0.000 3.747 56 H HA 0.610 5.168 4.556 0.003 0.000 0.343 56 H C -0.885 174.385 175.328 -0.096 0.000 1.692 56 H CA -1.106 54.928 56.048 -0.023 0.000 1.262 56 H CB 0.396 30.156 29.762 -0.004 0.000 1.557 56 H HN 0.063 nan 8.280 nan 0.000 0.722 57 I N 1.391 122.122 120.570 0.268 0.000 2.466 57 I HA 0.190 4.362 4.170 0.003 0.000 0.279 57 I C 0.162 176.332 176.117 0.089 0.000 1.033 57 I CA -0.480 60.871 61.300 0.085 0.000 1.123 57 I CB 0.795 38.736 38.000 -0.099 0.000 1.237 57 I HN 0.675 nan 8.210 nan 0.000 0.460 58 S N 4.424 120.233 115.700 0.182 0.000 2.752 58 S HA -0.089 4.383 4.470 0.003 0.000 0.329 58 S C 1.374 175.994 174.600 0.034 0.000 1.204 58 S CA 0.156 58.412 58.200 0.093 0.000 1.252 58 S CB 0.043 63.347 63.200 0.173 0.000 1.053 58 S HN 0.550 nan 8.310 nan 0.000 0.533 59 Q N 4.257 124.036 119.800 -0.034 0.000 2.112 59 Q HA -0.176 4.166 4.340 0.003 0.000 0.206 59 Q C 2.021 178.033 176.000 0.019 0.000 0.987 59 Q CA 1.823 57.611 55.803 -0.023 0.000 0.858 59 Q CB -0.068 28.635 28.738 -0.059 0.000 0.905 59 Q HN 0.866 nan 8.270 nan 0.000 0.420 60 R N 0.049 120.570 120.500 0.034 0.000 2.362 60 R HA -0.031 4.311 4.340 0.003 0.000 0.204 60 R C 0.040 176.411 176.300 0.119 0.000 1.088 60 R CA 0.876 57.018 56.100 0.070 0.000 1.121 60 R CB -0.058 30.289 30.300 0.079 0.000 0.954 60 R HN 0.299 nan 8.270 nan 0.000 0.478 61 E N -0.026 120.243 120.200 0.115 0.000 2.759 61 E HA 0.169 4.521 4.350 0.003 0.000 0.220 61 E C -0.223 176.449 176.600 0.121 0.000 0.974 61 E CA -0.222 56.267 56.400 0.149 0.000 1.148 61 E CB 1.137 30.931 29.700 0.156 0.000 1.059 61 E HN 0.198 nan 8.360 nan 0.000 0.493 62 S N 0.538 116.288 115.700 0.085 0.000 3.769 62 S HA -0.013 4.459 4.470 0.003 0.000 0.183 62 S C 1.085 175.702 174.600 0.029 0.000 0.903 62 S CA -0.141 58.100 58.200 0.068 0.000 1.413 62 S CB -0.239 62.997 63.200 0.059 0.000 0.753 62 S HN 0.123 nan 8.310 nan 0.000 0.773 63 D N 2.228 122.642 120.400 0.023 0.000 2.248 63 D HA -0.142 4.500 4.640 0.003 0.000 0.189 63 D C -1.244 175.019 176.300 -0.062 0.000 1.011 63 D CA 2.284 56.271 54.000 -0.022 0.000 0.868 63 D CB -0.978 39.845 40.800 0.039 0.000 0.931 63 D HN 0.187 nan 8.370 nan 0.000 0.449 64 P HA -0.111 nan 4.420 nan 0.000 0.215 64 P C 1.818 179.110 177.300 -0.013 0.000 1.157 64 P CA 0.823 63.914 63.100 -0.016 0.000 0.868 64 P CB -0.076 31.633 31.700 0.014 0.000 0.788 65 L N -1.102 120.148 121.223 0.046 0.000 2.042 65 L HA -0.236 4.106 4.340 0.003 0.000 0.210 65 L C 2.272 179.203 176.870 0.103 0.000 1.076 65 L CA 1.764 56.675 54.840 0.119 0.000 0.749 65 L CB -0.918 41.265 42.059 0.206 0.000 0.893 65 L HN -0.041 nan 8.230 nan 0.000 0.432 66 A N 0.227 123.031 122.820 -0.027 0.000 1.859 66 A HA -0.263 4.059 4.320 0.003 0.000 0.217 66 A C 2.121 179.616 177.584 -0.149 0.000 1.198 66 A CA 1.985 53.916 52.037 -0.177 0.000 0.629 66 A CB -0.990 17.629 19.000 -0.635 0.000 0.830 66 A HN 0.441 nan 8.150 nan 0.000 0.446 67 L N -0.751 120.360 121.223 -0.187 0.000 2.021 67 L HA -0.301 4.041 4.340 0.003 0.000 0.215 67 L C 3.117 179.921 176.870 -0.109 0.000 1.074 67 L CA 1.378 56.138 54.840 -0.134 0.000 0.760 67 L CB -0.957 41.037 42.059 -0.108 0.000 0.889 67 L HN 0.487 nan 8.230 nan 0.000 0.433 68 A N 0.349 123.086 122.820 -0.139 0.000 1.881 68 A HA -0.288 4.034 4.320 0.003 0.000 0.219 68 A C 2.046 179.446 177.584 -0.307 0.000 1.215 68 A CA 2.409 54.283 52.037 -0.272 0.000 0.648 68 A CB -1.111 17.644 19.000 -0.409 0.000 0.832 68 A HN 0.336 nan 8.150 nan 0.000 0.455 69 F N -1.238 118.633 119.950 -0.130 0.000 2.163 69 F HA -0.050 4.478 4.527 0.003 0.000 0.297 69 F C 2.050 177.855 175.800 0.007 0.000 1.094 69 F CA 1.181 59.124 58.000 -0.096 0.000 1.290 69 F CB -0.537 38.376 39.000 -0.144 0.000 1.017 69 F HN 0.237 nan 8.300 nan 0.000 0.483 70 L N 0.438 121.746 121.223 0.141 0.000 2.127 70 L HA -0.141 4.201 4.340 0.003 0.000 0.211 70 L C 2.216 179.089 176.870 0.005 0.000 1.089 70 L CA 1.914 56.793 54.840 0.066 0.000 0.757 70 L CB -1.249 40.798 42.059 -0.020 0.000 0.899 70 L HN 0.080 nan 8.230 nan 0.000 0.434 71 A N -1.589 121.211 122.820 -0.032 0.000 1.970 71 A HA -0.141 4.181 4.320 0.003 0.000 0.216 71 A C 2.116 179.660 177.584 -0.067 0.000 1.170 71 A CA 0.909 52.903 52.037 -0.072 0.000 0.645 71 A CB -0.411 18.529 19.000 -0.101 0.000 0.816 71 A HN 0.479 nan 8.150 nan 0.000 0.447 72 Q N -0.604 119.184 119.800 -0.019 0.000 2.515 72 Q HA 0.268 4.610 4.340 0.003 0.000 0.214 72 Q C 0.725 176.796 176.000 0.118 0.000 0.971 72 Q CA 0.719 56.546 55.803 0.040 0.000 0.952 72 Q CB -0.440 28.314 28.738 0.028 0.000 0.999 72 Q HN 0.910 nan 8.270 nan 0.000 0.524 73 G N -0.161 108.638 108.800 -0.001 0.000 2.370 73 G HA2 -0.276 3.686 3.960 0.003 0.000 0.268 73 G HA3 -0.276 3.686 3.960 0.003 0.000 0.268 73 G C -0.890 173.822 174.900 -0.314 0.000 1.122 73 G CA -0.206 44.752 45.100 -0.238 0.000 0.963 73 G HN 0.276 nan 8.290 nan 0.000 0.500 74 Y N -1.373 118.914 120.300 -0.022 0.000 2.433 74 Y HA 0.576 5.129 4.550 0.005 0.000 0.337 74 Y C 0.318 176.287 175.900 0.116 0.000 1.026 74 Y CA -1.115 57.036 58.100 0.085 0.000 1.037 74 Y CB 1.921 40.452 38.460 0.118 0.000 1.245 74 Y HN 0.232 nan 8.280 nan 0.000 0.443 75 Q N 1.727 121.736 119.800 0.348 0.000 2.313 75 Q HA 0.428 4.770 4.340 0.003 0.000 0.266 75 Q C -1.186 174.980 176.000 0.277 0.000 0.989 75 Q CA -0.007 55.986 55.803 0.317 0.000 0.890 75 Q CB 0.860 29.847 28.738 0.415 0.000 1.200 75 Q HN 0.488 nan 8.270 nan 0.000 0.396 76 V N 5.600 125.638 119.914 0.207 0.000 2.417 76 V HA 0.379 4.501 4.120 0.003 0.000 0.291 76 V C -0.372 175.906 176.094 0.307 0.000 1.024 76 V CA -0.656 61.752 62.300 0.180 0.000 0.861 76 V CB 1.361 33.202 31.823 0.031 0.000 0.985 76 V HN 0.661 nan 8.190 nan 0.000 0.436 77 L N 5.650 127.024 121.223 0.251 0.000 2.356 77 L HA 0.414 4.756 4.340 0.003 0.000 0.264 77 L C -0.509 176.484 176.870 0.206 0.000 1.029 77 L CA -0.326 54.679 54.840 0.276 0.000 0.897 77 L CB 1.286 43.439 42.059 0.158 0.000 1.256 77 L HN 0.435 nan 8.230 nan 0.000 0.444 78 L N 4.724 126.122 121.223 0.291 0.000 2.325 78 L HA 0.268 4.610 4.340 0.003 0.000 0.284 78 L C -0.528 176.478 176.870 0.227 0.000 1.089 78 L CA -0.288 54.697 54.840 0.241 0.000 0.836 78 L CB 1.309 43.561 42.059 0.322 0.000 1.184 78 L HN 0.424 nan 8.230 nan 0.000 0.444 79 L N 6.264 127.608 121.223 0.201 0.000 2.265 79 L HA 0.320 4.662 4.340 0.003 0.000 0.288 79 L C 0.071 177.104 176.870 0.272 0.000 1.058 79 L CA 0.132 55.111 54.840 0.232 0.000 0.809 79 L CB 0.783 42.969 42.059 0.212 0.000 1.179 79 L HN 0.610 nan 8.230 nan 0.000 0.429 80 N N 3.971 122.817 118.700 0.243 0.000 3.322 80 N HA 0.140 4.882 4.740 0.003 0.000 0.290 80 N C -1.085 174.515 175.510 0.149 0.000 1.297 80 N CA -0.518 52.616 53.050 0.140 0.000 1.167 80 N CB -0.291 38.315 38.487 0.198 0.000 1.434 80 N HN 0.519 nan 8.380 nan 0.000 0.526 81 Y N -0.351 120.046 120.300 0.161 0.000 2.712 81 Y HA 0.136 4.688 4.550 0.003 0.000 0.333 81 Y C 1.183 177.155 175.900 0.120 0.000 1.225 81 Y CA -0.959 57.231 58.100 0.151 0.000 1.499 81 Y CB -0.263 38.293 38.460 0.161 0.000 1.288 81 Y HN 0.070 nan 8.280 nan 0.000 0.575 82 T N 3.779 118.432 114.554 0.164 0.000 2.903 82 T HA 0.323 4.675 4.350 0.003 0.000 0.299 82 T C -0.166 174.370 174.700 -0.273 0.000 1.041 82 T CA 0.367 62.414 62.100 -0.088 0.000 1.138 82 T CB -0.555 68.200 68.868 -0.190 0.000 1.040 82 T HN 1.134 nan 8.240 nan 0.000 0.524 86 K N 0.079 120.501 120.400 0.037 0.000 3.320 86 K HA 0.566 4.888 4.320 0.003 0.000 0.194 86 K C -0.183 176.458 176.600 0.069 0.000 1.085 86 K CA 0.150 56.473 56.287 0.061 0.000 0.901 86 K CB 0.968 33.520 32.500 0.086 0.000 0.765 86 K HN 0.129 nan 8.250 nan 0.000 0.480 87 G N 1.145 109.997 108.800 0.086 0.000 2.636 87 G HA2 -0.254 3.708 3.960 0.003 0.000 0.261 87 G HA3 -0.254 3.708 3.960 0.003 0.000 0.261 87 G C -0.132 174.851 174.900 0.139 0.000 1.018 87 G CA 0.219 45.386 45.100 0.112 0.000 1.308 87 G HN 0.279 nan 8.290 nan 0.000 0.514 88 T N 0.551 115.209 114.554 0.173 0.000 2.832 88 T HA 0.562 4.914 4.350 0.003 0.000 0.296 88 T C 1.348 176.240 174.700 0.320 0.000 0.968 88 T CA 0.651 62.884 62.100 0.222 0.000 1.107 88 T CB 0.581 69.486 68.868 0.061 0.000 0.916 88 T HN 0.554 nan 8.240 nan 0.000 0.517 89 N N 2.788 121.695 118.700 0.345 0.000 3.048 89 N HA 0.236 4.978 4.740 0.003 0.000 0.225 89 N C -0.950 174.815 175.510 0.425 0.000 1.103 89 N CA -0.308 52.964 53.050 0.370 0.000 1.182 89 N CB -0.043 38.621 38.487 0.294 0.000 1.553 89 N HN 0.689 nan 8.380 nan 0.000 0.584 90 Y N 1.333 121.782 120.300 0.249 0.000 2.432 90 Y HA 0.377 4.929 4.550 0.003 0.000 0.322 90 Y C -0.249 175.680 175.900 0.048 0.000 1.246 90 Y CA -0.772 57.437 58.100 0.181 0.000 1.268 90 Y CB 0.760 39.317 38.460 0.161 0.000 1.276 90 Y HN 0.099 nan 8.280 nan 0.000 0.499 91 N N 4.639 122.814 118.700 -0.876 0.000 2.543 91 N HA -0.023 4.719 4.740 0.003 0.000 0.289 91 N C -0.167 175.129 175.510 -0.356 0.000 1.223 91 N CA -0.097 52.490 53.050 -0.771 0.000 1.080 91 N CB -0.208 37.872 38.487 -0.679 0.000 1.450 91 N HN 0.548 nan 8.380 nan 0.000 0.501 92 F N -0.144 119.842 119.950 0.060 0.000 2.664 92 F HA 0.010 4.539 4.527 0.003 0.000 0.297 92 F C 1.328 177.224 175.800 0.160 0.000 1.164 92 F CA 0.023 58.133 58.000 0.183 0.000 1.472 92 F CB -0.573 38.526 39.000 0.165 0.000 1.108 92 F HN 0.312 nan 8.300 nan 0.000 0.596 93 L N -0.241 120.920 121.223 -0.102 0.000 2.351 93 L HA -0.246 4.096 4.340 0.003 0.000 0.220 93 L C 2.674 179.775 176.870 0.386 0.000 1.127 93 L CA 1.529 56.361 54.840 -0.013 0.000 0.786 93 L CB -0.680 41.059 42.059 -0.532 0.000 0.914 93 L HN 0.496 nan 8.230 nan 0.000 0.443 94 S N -0.957 114.989 115.700 0.409 0.000 2.441 94 S HA -0.143 4.329 4.470 0.003 0.000 0.224 94 S C 1.884 176.677 174.600 0.321 0.000 1.043 94 S CA 0.396 58.841 58.200 0.410 0.000 0.948 94 S CB 0.059 63.497 63.200 0.396 0.000 0.810 94 S HN 0.462 nan 8.310 nan 0.000 0.504 95 Q N 0.745 120.758 119.800 0.354 0.000 2.291 95 Q HA -0.116 4.226 4.340 0.003 0.000 0.206 95 Q C 1.476 177.650 176.000 0.290 0.000 0.976 95 Q CA 1.223 57.208 55.803 0.303 0.000 0.875 95 Q CB -0.160 28.784 28.738 0.343 0.000 0.927 95 Q HN 0.529 nan 8.270 nan 0.000 0.450 96 N N 0.695 119.611 118.700 0.360 0.000 2.062 96 N HA -0.143 4.599 4.740 0.003 0.000 0.191 96 N C 1.982 177.627 175.510 0.225 0.000 1.042 96 N CA 1.200 54.449 53.050 0.332 0.000 0.845 96 N CB -0.487 38.252 38.487 0.419 0.000 1.024 96 N HN 0.262 nan 8.380 nan 0.000 0.424 97 L N 1.852 123.207 121.223 0.219 0.000 2.103 97 L HA -0.230 4.112 4.340 0.003 0.000 0.215 97 L C 2.310 179.289 176.870 0.180 0.000 1.080 97 L CA 1.263 56.210 54.840 0.178 0.000 0.764 97 L CB -0.456 41.620 42.059 0.029 0.000 0.890 97 L HN 0.215 nan 8.230 nan 0.000 0.435 98 E N 0.230 120.522 120.200 0.153 0.000 2.017 98 E HA -0.222 4.130 4.350 0.003 0.000 0.193 98 E C 1.974 178.636 176.600 0.103 0.000 0.997 98 E CA 1.267 57.740 56.400 0.123 0.000 0.804 98 E CB -0.354 29.416 29.700 0.116 0.000 0.757 98 E HN 0.569 nan 8.360 nan 0.000 0.448 99 E N 0.892 121.164 120.200 0.119 0.000 2.048 99 E HA -0.201 4.151 4.350 0.003 0.000 0.202 99 E C 2.232 178.872 176.600 0.067 0.000 1.021 99 E CA 1.735 58.200 56.400 0.109 0.000 0.825 99 E CB -0.346 29.454 29.700 0.167 0.000 0.756 99 E HN 0.103 nan 8.360 nan 0.000 0.454 100 V N 0.970 120.897 119.914 0.022 0.000 2.287 100 V HA -0.365 3.757 4.120 0.003 0.000 0.248 100 V C 2.350 178.399 176.094 -0.076 0.000 1.053 100 V CA 2.542 64.779 62.300 -0.104 0.000 1.027 100 V CB -0.341 31.292 31.823 -0.317 0.000 0.646 100 V HN 0.371 nan 8.190 nan 0.000 0.447 101 Q N -0.212 119.570 119.800 -0.030 0.000 2.077 101 Q HA -0.253 4.089 4.340 0.003 0.000 0.206 101 Q C 2.249 178.283 176.000 0.057 0.000 0.989 101 Q CA 2.556 58.444 55.803 0.141 0.000 0.853 101 Q CB -0.531 28.323 28.738 0.194 0.000 0.907 101 Q HN 0.780 nan 8.270 nan 0.000 0.418 102 A N -0.120 122.716 122.820 0.027 0.000 2.032 102 A HA -0.169 4.153 4.320 0.003 0.000 0.221 102 A C 2.158 179.751 177.584 0.016 0.000 1.165 102 A CA 1.650 53.691 52.037 0.006 0.000 0.645 102 A CB -0.661 18.354 19.000 0.025 0.000 0.807 102 A HN 0.333 nan 8.150 nan 0.000 0.453 103 V N -1.365 118.564 119.914 0.025 0.000 2.261 103 V HA -0.250 3.872 4.120 0.003 0.000 0.246 103 V C 2.251 178.332 176.094 -0.023 0.000 1.047 103 V CA 2.122 64.406 62.300 -0.027 0.000 1.015 103 V CB -1.153 30.600 31.823 -0.116 0.000 0.642 103 V HN 0.551 nan 8.190 nan 0.000 0.446 104 F N 1.114 121.053 119.950 -0.020 0.000 2.091 104 F HA -0.213 4.316 4.527 0.003 0.000 0.299 104 F C 2.780 178.625 175.800 0.074 0.000 1.103 104 F CA 2.052 60.092 58.000 0.067 0.000 1.228 104 F CB -0.920 38.159 39.000 0.132 0.000 0.984 104 F HN 0.024 nan 8.300 nan 0.000 0.477 105 S N 0.497 116.250 115.700 0.088 0.000 2.368 105 S HA -0.210 4.262 4.470 0.003 0.000 0.226 105 S C 2.096 176.760 174.600 0.108 0.000 1.044 105 S CA 1.199 59.430 58.200 0.051 0.000 1.062 105 S CB -0.644 62.514 63.200 -0.069 0.000 0.931 105 S HN 0.166 nan 8.310 nan 0.000 0.440 106 L N 1.227 122.474 121.223 0.040 0.000 2.043 106 L HA -0.136 4.206 4.340 0.003 0.000 0.212 106 L C 2.180 179.047 176.870 -0.005 0.000 1.075 106 L CA 1.755 56.587 54.840 -0.015 0.000 0.752 106 L CB -1.344 40.701 42.059 -0.024 0.000 0.891 106 L HN 0.382 nan 8.230 nan 0.000 0.432 107 I N -1.458 119.172 120.570 0.099 0.000 2.163 107 I HA -0.337 3.835 4.170 0.003 0.000 0.240 107 I C 2.528 178.757 176.117 0.187 0.000 1.081 107 I CA 1.203 62.596 61.300 0.156 0.000 1.353 107 I CB -0.616 37.497 38.000 0.189 0.000 1.054 107 I HN 0.273 nan 8.210 nan 0.000 0.407 108 H N 1.555 120.726 119.070 0.170 0.000 2.437 108 H HA -0.260 4.298 4.556 0.003 0.000 0.296 108 H C 2.158 177.590 175.328 0.173 0.000 1.121 108 H CA 2.337 58.506 56.048 0.203 0.000 1.255 108 H CB 0.006 29.919 29.762 0.251 0.000 1.366 108 H HN 0.568 nan 8.280 nan 0.000 0.512 109 Q N -1.646 118.159 119.800 0.007 0.000 2.396 109 Q HA 0.080 4.422 4.340 0.003 0.000 0.220 109 Q C 0.692 176.477 176.000 -0.360 0.000 0.900 109 Q CA 0.845 56.546 55.803 -0.171 0.000 0.925 109 Q CB 0.335 28.998 28.738 -0.125 0.000 1.065 109 Q HN 0.396 nan 8.270 nan 0.000 0.535 110 N N 0.528 118.951 118.700 -0.462 0.000 2.338 110 N HA 0.064 4.806 4.740 0.003 0.000 0.251 110 N C 0.299 175.369 175.510 -0.733 0.000 1.199 110 N CA -0.030 52.504 53.050 -0.861 0.000 0.879 110 N CB 0.423 37.997 38.487 -1.521 0.000 1.159 110 N HN 0.402 nan 8.380 nan 0.000 0.514 111 H N -0.026 118.866 119.070 -0.297 0.000 2.457 111 H HA -0.003 4.555 4.556 0.003 0.000 0.294 111 H C 1.906 177.193 175.328 -0.069 0.000 1.064 111 H CA 1.152 57.144 56.048 -0.094 0.000 1.330 111 H CB 0.191 29.939 29.762 -0.025 0.000 1.395 111 H HN 0.107 nan 8.280 nan 0.000 0.541 112 K N 0.664 120.721 120.400 -0.573 0.000 2.044 112 K HA -0.144 4.178 4.320 0.003 0.000 0.204 112 K C 2.296 178.810 176.600 -0.143 0.000 1.049 112 K CA 1.234 57.348 56.287 -0.289 0.000 0.945 112 K CB 0.005 32.276 32.500 -0.383 0.000 0.724 112 K HN 0.459 nan 8.250 nan 0.000 0.440 113 E N -0.009 120.042 120.200 -0.249 0.000 2.047 113 E HA -0.165 4.187 4.350 0.003 0.000 0.191 113 E C 1.592 178.329 176.600 0.227 0.000 0.987 113 E CA 1.078 57.407 56.400 -0.118 0.000 0.799 113 E CB -0.206 29.270 29.700 -0.373 0.000 0.752 113 E HN 0.501 nan 8.360 nan 0.000 0.449 114 W N 0.291 121.587 121.300 -0.007 0.000 2.632 114 W HA -0.131 4.531 4.660 0.002 0.000 0.248 114 W C 0.888 177.503 176.519 0.159 0.000 1.259 114 W CA -0.043 57.364 57.345 0.103 0.000 1.288 114 W CB 0.214 29.627 29.460 -0.079 0.000 1.136 114 W HN 0.264 nan 8.180 nan 0.000 0.640 115 Q N -0.469 119.504 119.800 0.288 0.000 2.481 115 Q HA -0.227 4.115 4.340 0.003 0.000 0.258 115 Q C -0.468 175.609 176.000 0.129 0.000 0.961 115 Q CA 0.836 56.712 55.803 0.122 0.000 1.121 115 Q CB -1.829 26.926 28.738 0.028 0.000 1.503 115 Q HN 0.327 nan 8.270 nan 0.000 0.544 116 I N 0.759 121.481 120.570 0.254 0.000 2.385 116 I HA 0.228 4.400 4.170 0.003 0.000 0.294 116 I C 0.634 176.877 176.117 0.209 0.000 0.988 116 I CA -0.773 60.686 61.300 0.266 0.000 1.265 116 I CB 1.283 39.483 38.000 0.333 0.000 1.388 116 I HN 0.116 nan 8.210 nan 0.000 0.480 117 N N 8.289 127.098 118.700 0.181 0.000 2.482 117 N HA 0.179 4.921 4.740 0.003 0.000 0.242 117 N C -1.431 174.136 175.510 0.094 0.000 1.100 117 N CA -1.827 51.293 53.050 0.117 0.000 0.946 117 N CB 0.792 39.350 38.487 0.119 0.000 1.227 117 N HN 0.314 nan 8.380 nan 0.000 0.508 118 P HA -0.200 nan 4.420 nan 0.000 0.219 118 P C 0.382 177.702 177.300 0.033 0.000 1.144 118 P CA 1.157 64.269 63.100 0.020 0.000 0.806 118 P CB 0.454 32.058 31.700 -0.161 0.000 0.771 119 E N -0.664 119.540 120.200 0.007 0.000 2.437 119 E HA 0.033 4.385 4.350 0.003 0.000 0.189 119 E C 0.676 177.274 176.600 -0.003 0.000 1.054 119 E CA 0.260 56.657 56.400 -0.003 0.000 0.874 119 E CB -0.273 29.420 29.700 -0.011 0.000 1.011 119 E HN 0.289 nan 8.360 nan 0.000 0.474 120 Q N -0.200 119.626 119.800 0.044 0.000 2.563 120 Q HA 0.265 4.607 4.340 0.003 0.000 0.367 120 Q C -1.389 174.697 176.000 0.144 0.000 0.845 120 Q CA -0.232 55.626 55.803 0.091 0.000 1.077 120 Q CB 1.663 30.552 28.738 0.252 0.000 1.409 120 Q HN -0.058 nan 8.270 nan 0.000 0.396 121 V N 1.341 121.228 119.914 -0.045 0.000 2.398 121 V HA 0.552 4.674 4.120 0.003 0.000 0.286 121 V C -0.505 175.537 176.094 -0.087 0.000 1.026 121 V CA -0.402 61.950 62.300 0.087 0.000 0.868 121 V CB 0.644 32.558 31.823 0.151 0.000 0.982 121 V HN 0.250 nan 8.190 nan 0.000 0.443 122 F N 3.753 123.812 119.950 0.181 0.000 2.579 122 F HA 0.674 5.203 4.527 0.003 0.000 0.324 122 F C -0.094 175.781 175.800 0.125 0.000 1.058 122 F CA -0.950 57.163 58.000 0.189 0.000 0.944 122 F CB 1.699 40.794 39.000 0.157 0.000 1.245 122 F HN 0.192 nan 8.300 nan 0.000 0.477 123 L N 2.667 124.116 121.223 0.376 0.000 2.341 123 L HA 0.587 4.929 4.340 0.003 0.000 0.278 123 L C -1.439 175.519 176.870 0.147 0.000 1.005 123 L CA -1.013 53.965 54.840 0.230 0.000 0.818 123 L CB 1.920 44.157 42.059 0.296 0.000 1.259 123 L HN 0.458 nan 8.230 nan 0.000 0.418 124 L N 2.967 124.216 121.223 0.042 0.000 2.354 124 L HA 0.973 5.315 4.340 0.003 0.000 0.269 124 L C -0.470 176.394 176.870 -0.010 0.000 1.005 124 L CA -0.112 54.727 54.840 -0.002 0.000 0.819 124 L CB 2.099 44.102 42.059 -0.093 0.000 1.311 124 L HN 0.542 nan 8.230 nan 0.000 0.423 125 G N 1.977 110.744 108.800 -0.055 0.000 2.703 125 G HA2 0.603 4.565 3.960 0.003 0.000 0.294 125 G HA3 0.603 4.565 3.960 0.003 0.000 0.294 125 G C -1.671 173.077 174.900 -0.253 0.000 1.451 125 G CA -0.169 44.868 45.100 -0.105 0.000 0.869 125 G HN 0.981 nan 8.290 nan 0.000 0.516 126 C N 0.022 119.144 119.300 -0.297 0.000 2.898 126 C HA 0.949 5.411 4.460 0.003 0.000 0.304 126 C C 0.978 175.717 174.990 -0.418 0.000 1.237 126 C CA -0.002 58.647 59.018 -0.615 0.000 1.529 126 C CB 0.931 28.202 27.740 -0.782 0.000 2.021 126 C HN 2.380 nan 8.230 nan 0.000 0.474 127 S N 0.942 116.351 115.700 -0.486 0.000 3.469 127 S HA -0.287 4.185 4.470 0.003 0.000 0.628 127 S C 1.600 176.043 174.600 -0.261 0.000 2.687 127 S CA 1.792 59.892 58.200 -0.168 0.000 3.829 127 S CB -1.514 61.718 63.200 0.054 0.000 0.258 127 S HN 2.642 nan 8.310 nan 0.000 1.222 128 A N 0.801 123.417 122.820 -0.341 0.000 1.908 128 A HA 0.090 4.412 4.320 0.003 0.000 0.218 128 A C 2.676 180.102 177.584 -0.263 0.000 1.181 128 A CA 2.634 54.438 52.037 -0.389 0.000 0.627 128 A CB -1.809 16.835 19.000 -0.594 0.000 0.818 128 A HN 1.907 nan 8.150 nan 0.000 0.445 129 G N -0.860 107.821 108.800 -0.199 0.000 2.499 129 G HA2 -0.027 3.935 3.960 0.003 0.000 0.221 129 G HA3 -0.027 3.935 3.960 0.003 0.000 0.221 129 G C 1.370 176.183 174.900 -0.146 0.000 1.109 129 G CA 1.353 46.376 45.100 -0.128 0.000 0.749 129 G HN 0.737 nan 8.290 nan 0.000 0.568 130 G N -0.579 108.118 108.800 -0.171 0.000 2.395 130 G HA2 -0.184 3.778 3.960 0.003 0.000 0.214 130 G HA3 -0.184 3.778 3.960 0.003 0.000 0.214 130 G C 1.494 176.347 174.900 -0.077 0.000 1.177 130 G CA 1.027 46.021 45.100 -0.177 0.000 0.794 130 G HN 0.519 nan 8.290 nan 0.000 0.532 131 H N 0.378 119.384 119.070 -0.107 0.000 2.292 131 H HA -0.178 4.380 4.556 0.004 0.000 0.292 131 H C 2.508 177.922 175.328 0.144 0.000 1.100 131 H CA 1.891 57.951 56.048 0.020 0.000 1.238 131 H CB -0.213 29.637 29.762 0.146 0.000 1.355 131 H HN 0.244 nan 8.280 nan 0.000 0.484 132 L N 1.147 122.457 121.223 0.145 0.000 2.042 132 L HA -0.134 4.208 4.340 0.003 0.000 0.210 132 L C 2.825 179.791 176.870 0.160 0.000 1.076 132 L CA 2.181 57.136 54.840 0.192 0.000 0.749 132 L CB -1.075 40.983 42.059 -0.002 0.000 0.893 132 L HN 0.375 nan 8.230 nan 0.000 0.432 133 A N -0.322 122.535 122.820 0.062 0.000 1.851 133 A HA -0.187 4.135 4.320 0.003 0.000 0.216 133 A C 2.475 180.154 177.584 0.157 0.000 1.195 133 A CA 2.318 54.414 52.037 0.098 0.000 0.622 133 A CB -1.420 17.596 19.000 0.027 0.000 0.831 133 A HN 0.601 nan 8.150 nan 0.000 0.444 134 A N -1.786 121.081 122.820 0.079 0.000 1.933 134 A HA -0.193 4.129 4.320 0.003 0.000 0.218 134 A C 2.124 179.851 177.584 0.237 0.000 1.175 134 A CA 1.329 53.436 52.037 0.118 0.000 0.628 134 A CB -1.011 17.981 19.000 -0.014 0.000 0.814 134 A HN 0.843 nan 8.150 nan 0.000 0.444 135 W N -0.971 120.282 121.300 -0.078 0.000 2.315 135 W HA -0.306 4.356 4.660 0.003 0.000 0.323 135 W C 2.066 178.610 176.519 0.043 0.000 1.233 135 W CA 1.550 58.855 57.345 -0.066 0.000 1.267 135 W CB -0.349 29.035 29.460 -0.127 0.000 1.160 135 W HN 0.469 nan 8.180 nan 0.000 0.474 136 Y N 1.343 121.675 120.300 0.053 0.000 2.569 136 Y HA -0.007 4.545 4.550 0.003 0.000 0.293 136 Y C 1.959 177.829 175.900 -0.051 0.000 1.144 136 Y CA 1.499 59.540 58.100 -0.097 0.000 1.321 136 Y CB -0.713 37.742 38.460 -0.010 0.000 0.982 136 Y HN -0.077 nan 8.280 nan 0.000 0.558 137 G N 1.920 110.788 108.800 0.114 0.000 3.352 137 G HA2 0.039 4.002 3.960 0.003 0.000 0.236 137 G HA3 0.039 4.002 3.960 0.003 0.000 0.236 137 G C -0.749 174.140 174.900 -0.018 0.000 1.324 137 G CA 0.216 45.363 45.100 0.078 0.000 1.404 137 G HN 0.559 nan 8.290 nan 0.000 0.542 138 N N -2.273 116.321 118.700 -0.177 0.000 4.454 138 N HA 0.029 4.772 4.740 0.003 0.000 0.201 138 N C -0.633 174.693 175.510 -0.307 0.000 1.131 138 N CA -0.458 52.484 53.050 -0.179 0.000 0.964 138 N CB 0.155 38.609 38.487 -0.054 0.000 1.579 138 N HN -0.017 nan 8.380 nan 0.000 0.573 139 S N -0.342 115.207 115.700 -0.252 0.000 3.877 139 S HA -0.098 4.374 4.470 0.003 0.000 0.520 139 S C -0.680 173.723 174.600 -0.329 0.000 0.778 139 S CA 0.828 58.875 58.200 -0.255 0.000 1.362 139 S CB -0.894 62.154 63.200 -0.253 0.000 0.850 139 S HN 0.747 nan 8.310 nan 0.000 0.695 140 E N -0.442 119.577 120.200 -0.301 0.000 2.269 140 E HA 0.598 4.950 4.350 0.003 0.000 0.243 140 E C 0.416 176.877 176.600 -0.232 0.000 1.114 140 E CA -0.637 55.583 56.400 -0.299 0.000 0.896 140 E CB 0.653 30.053 29.700 -0.499 0.000 1.811 140 E HN 0.255 nan 8.360 nan 0.000 0.472 141 Q N -0.218 119.432 119.800 -0.250 0.000 2.880 141 Q HA 0.457 4.799 4.340 0.003 0.000 0.213 141 Q C 0.138 175.875 176.000 -0.439 0.000 1.071 141 Q CA -0.042 55.574 55.803 -0.311 0.000 0.410 141 Q CB 0.060 28.622 28.738 -0.294 0.000 4.879 141 Q HN 0.489 nan 8.270 nan 0.000 0.281 142 I N 2.372 122.522 120.570 -0.700 0.000 3.539 142 I HA 0.083 4.255 4.170 0.003 0.000 0.297 142 I C -0.129 175.531 176.117 -0.761 0.000 1.284 142 I CA 0.434 61.338 61.300 -0.661 0.000 1.355 142 I CB -0.405 37.172 38.000 -0.705 0.000 1.144 142 I HN 0.344 nan 8.210 nan 0.000 0.495 143 H N 0.522 119.431 119.070 -0.268 0.000 3.124 143 H HA 0.307 4.865 4.556 0.003 0.000 0.250 143 H C 0.207 175.016 175.328 -0.865 0.000 1.184 143 H CA -0.382 55.394 56.048 -0.453 0.000 1.013 143 H CB 0.333 29.916 29.762 -0.299 0.000 1.891 143 H HN 0.194 nan 8.280 nan 0.000 0.687 144 R N 3.076 123.347 120.500 -0.383 0.000 2.234 144 R HA 0.213 4.555 4.340 0.003 0.000 0.324 144 R C -2.475 173.758 176.300 -0.112 0.000 1.054 144 R CA -1.526 54.402 56.100 -0.287 0.000 0.912 144 R CB 0.851 31.033 30.300 -0.197 0.000 1.030 144 R HN 0.130 nan 8.270 nan 0.000 0.455 145 P HA 0.145 nan 4.420 nan 0.000 0.276 145 P C -0.346 176.957 177.300 0.006 0.000 1.243 145 P CA -0.370 62.841 63.100 0.186 0.000 0.768 145 P CB 0.928 32.861 31.700 0.389 0.000 0.856 146 K N 1.778 122.045 120.400 -0.222 0.000 2.442 146 K HA 0.114 4.436 4.320 0.003 0.000 0.199 146 K C 1.215 177.793 176.600 -0.037 0.000 1.044 146 K CA 0.843 56.981 56.287 -0.248 0.000 0.941 146 K CB -0.405 31.811 32.500 -0.473 0.000 0.759 146 K HN 0.797 nan 8.250 nan 0.000 0.472 147 G N -1.029 107.854 108.800 0.138 0.000 2.519 147 G HA2 0.434 4.396 3.960 0.003 0.000 0.292 147 G HA3 0.434 4.396 3.960 0.003 0.000 0.292 147 G C -1.696 173.604 174.900 0.666 0.000 1.507 147 G CA -0.391 45.057 45.100 0.579 0.000 0.806 147 G HN 0.144 nan 8.290 nan 0.000 0.523 148 V N -1.502 118.778 119.914 0.610 0.000 3.078 148 V HA 0.918 5.040 4.120 0.003 0.000 0.311 148 V C -0.782 175.483 176.094 0.285 0.000 1.138 148 V CA -1.261 61.285 62.300 0.409 0.000 1.007 148 V CB 1.873 33.865 31.823 0.281 0.000 1.045 148 V HN 0.845 nan 8.190 nan 0.000 0.432 149 I N 2.921 123.591 120.570 0.167 0.000 2.608 149 I HA 0.568 4.741 4.170 0.003 0.000 0.295 149 I C -1.073 175.045 176.117 0.002 0.000 1.049 149 I CA -0.715 60.644 61.300 0.099 0.000 1.063 149 I CB 2.195 40.289 38.000 0.156 0.000 1.248 149 I HN 0.522 nan 8.210 nan 0.000 0.424 150 L N 5.423 126.592 121.223 -0.091 0.000 2.427 150 L HA 0.441 4.783 4.340 0.003 0.000 0.264 150 L C -1.024 175.495 176.870 -0.587 0.000 0.989 150 L CA -0.524 54.130 54.840 -0.308 0.000 0.865 150 L CB 1.459 43.307 42.059 -0.350 0.000 1.209 150 L HN 0.582 nan 8.230 nan 0.000 0.430 151 C N 2.635 121.414 119.300 -0.870 0.000 2.482 151 C HA 0.227 4.689 4.460 0.003 0.000 0.378 151 C C 0.513 174.253 174.990 -2.083 0.000 1.284 151 C CA -0.726 57.201 59.018 -1.818 0.000 1.826 151 C CB -1.448 25.321 27.740 -1.618 0.000 2.473 151 C HN 0.858 nan 8.230 nan 0.000 0.562 152 Y N 2.230 121.648 120.300 -1.470 0.000 2.980 152 Y HA -0.185 4.368 4.550 0.004 0.000 0.214 152 Y C -2.152 173.185 175.900 -0.938 0.000 1.147 152 Y CA -0.724 56.512 58.100 -1.440 0.000 0.827 152 Y CB -2.107 35.568 38.460 -1.308 0.000 1.149 152 Y HN 0.548 nan 8.280 nan 0.000 0.449 153 P HA 0.308 nan 4.420 nan 0.000 0.277 153 P C -0.208 176.940 177.300 -0.254 0.000 1.271 153 P CA -0.500 62.327 63.100 -0.455 0.000 0.795 153 P CB 2.029 33.458 31.700 -0.451 0.000 1.101 154 V N 1.460 121.299 119.914 -0.125 0.000 2.328 154 V HA 0.120 4.242 4.120 0.003 0.000 0.278 154 V C 1.477 177.691 176.094 0.200 0.000 1.021 154 V CA 0.068 62.395 62.300 0.044 0.000 0.838 154 V CB 0.369 32.195 31.823 0.006 0.000 0.999 154 V HN 0.593 nan 8.190 nan 0.000 0.447 155 T N 2.035 116.739 114.554 0.249 0.000 2.896 155 T HA 0.024 4.376 4.350 0.003 0.000 0.263 155 T C 0.754 175.714 174.700 0.433 0.000 1.050 155 T CA 1.141 63.439 62.100 0.329 0.000 1.140 155 T CB 0.166 69.217 68.868 0.304 0.000 0.877 155 T HN 0.610 nan 8.240 nan 0.000 0.457 156 S N -1.181 114.778 115.700 0.431 0.000 2.552 156 S HA 0.402 4.874 4.470 0.003 0.000 0.272 156 S C -0.864 173.779 174.600 0.071 0.000 1.150 156 S CA -0.805 57.367 58.200 -0.046 0.000 0.849 156 S CB 0.241 63.203 63.200 -0.396 0.000 1.113 156 S HN 0.281 nan 8.310 nan 0.000 0.458 157 F N 1.904 121.816 119.950 -0.063 0.000 2.772 157 F HA 0.079 4.608 4.527 0.003 0.000 0.302 157 F C 2.095 177.822 175.800 -0.122 0.000 1.225 157 F CA 0.431 58.389 58.000 -0.071 0.000 1.429 157 F CB -0.089 38.828 39.000 -0.138 0.000 1.104 157 F HN 0.703 nan 8.300 nan 0.000 0.550 158 T N -4.147 110.343 114.554 -0.106 0.000 3.043 158 T HA 0.203 4.555 4.350 0.003 0.000 0.272 158 T C 0.073 174.643 174.700 -0.218 0.000 0.990 158 T CA -0.163 61.800 62.100 -0.229 0.000 0.897 158 T CB -0.690 67.942 68.868 -0.394 0.000 1.111 158 T HN 0.119 nan 8.240 nan 0.000 0.529 159 F N 2.250 122.324 119.950 0.207 0.000 2.334 159 F HA 0.563 5.092 4.527 0.003 0.000 0.343 159 F C 1.649 177.590 175.800 0.235 0.000 1.136 159 F CA -0.574 57.566 58.000 0.234 0.000 1.237 159 F CB 0.629 39.805 39.000 0.294 0.000 1.525 159 F HN 0.286 nan 8.300 nan 0.000 0.528 160 G N 1.070 110.056 108.800 0.311 0.000 2.284 160 G HA2 -0.361 3.601 3.960 0.003 0.000 0.268 160 G HA3 -0.361 3.601 3.960 0.003 0.000 0.268 160 G C -0.326 174.755 174.900 0.301 0.000 0.980 160 G CA 0.518 45.767 45.100 0.248 0.000 0.631 160 G HN 0.586 nan 8.290 nan 0.000 0.548 161 W N 0.444 121.830 121.300 0.143 0.000 3.138 161 W HA 0.606 5.268 4.660 0.004 0.000 0.331 161 W C -2.626 173.951 176.519 0.097 0.000 1.166 161 W CA -2.438 54.965 57.345 0.097 0.000 1.212 161 W CB 1.454 30.964 29.460 0.084 0.000 1.399 161 W HN -0.047 nan 8.180 nan 0.000 0.514 162 P HA 0.054 nan 4.420 nan 0.000 0.268 162 P C 0.456 177.445 177.300 -0.518 0.000 1.204 162 P CA 0.659 62.876 63.100 -1.472 0.000 0.768 162 P CB 1.179 32.267 31.700 -1.019 0.000 0.842 163 S N 0.952 116.443 115.700 -0.349 0.000 2.365 163 S HA -0.155 4.317 4.470 0.003 0.000 0.225 163 S C 0.497 175.047 174.600 -0.085 0.000 1.039 163 S CA 1.597 59.757 58.200 -0.068 0.000 1.033 163 S CB -0.682 62.536 63.200 0.030 0.000 0.887 163 S HN 0.606 nan 8.310 nan 0.000 0.447 164 D N 0.430 120.757 120.400 -0.123 0.000 2.249 164 D HA 0.321 4.963 4.640 0.003 0.000 0.246 164 D C 1.031 177.266 176.300 -0.108 0.000 1.114 164 D CA -0.130 53.811 54.000 -0.099 0.000 0.854 164 D CB 0.846 41.590 40.800 -0.094 0.000 1.132 164 D HN 0.022 nan 8.370 nan 0.000 0.461 165 L N 0.719 121.895 121.223 -0.078 0.000 2.081 165 L HA -0.144 4.198 4.340 0.003 0.000 0.212 165 L C 0.635 177.461 176.870 -0.073 0.000 1.080 165 L CA 1.205 56.003 54.840 -0.070 0.000 0.754 165 L CB -0.053 41.975 42.059 -0.051 0.000 0.893 165 L HN 0.182 nan 8.230 nan 0.000 0.433 166 S N -1.556 114.097 115.700 -0.079 0.000 2.653 166 S HA 0.312 4.784 4.470 0.003 0.000 0.272 166 S C -0.209 174.324 174.600 -0.112 0.000 1.221 166 S CA -0.637 57.511 58.200 -0.086 0.000 1.149 166 S CB 1.010 64.156 63.200 -0.090 0.000 1.029 166 S HN 0.278 nan 8.310 nan 0.000 0.481 167 H N 2.314 121.229 119.070 -0.258 0.000 5.026 167 H HA 0.243 4.801 4.556 0.004 0.000 0.093 167 H C 0.133 175.287 175.328 -0.290 0.000 1.280 167 H CA 0.076 55.859 56.048 -0.441 0.000 0.638 167 H CB -0.636 28.561 29.762 -0.943 0.000 1.496 167 H HN 0.501 nan 8.280 nan 0.000 0.131 168 F N 1.949 122.113 119.950 0.355 0.000 2.773 168 F HA 0.135 4.665 4.527 0.004 0.000 0.299 168 F C 0.183 176.054 175.800 0.118 0.000 1.204 168 F CA -0.044 58.070 58.000 0.190 0.000 1.454 168 F CB -1.267 37.677 39.000 -0.094 0.000 1.117 168 F HN -0.009 nan 8.300 nan 0.000 0.590 169 N N 0.854 119.701 118.700 0.244 0.000 2.400 169 N HA 0.056 4.798 4.740 0.003 0.000 0.267 169 N C -0.657 174.992 175.510 0.231 0.000 1.208 169 N CA 0.126 53.258 53.050 0.137 0.000 0.951 169 N CB -0.194 38.297 38.487 0.006 0.000 1.227 169 N HN 0.025 nan 8.380 nan 0.000 0.488 170 F N 1.864 121.741 119.950 -0.122 0.000 2.942 170 F HA 0.271 4.800 4.527 0.004 0.000 0.324 170 F C 0.938 176.667 175.800 -0.119 0.000 1.265 170 F CA -0.442 57.489 58.000 -0.114 0.000 1.255 170 F CB -0.757 38.159 39.000 -0.140 0.000 1.048 170 F HN 0.396 nan 8.300 nan 0.000 0.512 171 E N -0.178 120.027 120.200 0.009 0.000 2.886 171 E HA -0.217 4.135 4.350 0.003 0.000 0.255 171 E C -0.328 176.280 176.600 0.014 0.000 1.343 171 E CA 0.831 57.228 56.400 -0.004 0.000 1.671 171 E CB -0.612 29.088 29.700 -0.001 0.000 2.005 171 E HN -0.012 nan 8.360 nan 0.000 0.564 172 I N 0.571 121.154 120.570 0.021 0.000 7.863 172 I HA -0.227 3.945 4.170 0.003 0.000 0.126 172 I C 1.202 177.348 176.117 0.048 0.000 1.842 172 I CA 1.360 62.689 61.300 0.048 0.000 2.048 172 I CB -1.542 36.510 38.000 0.086 0.000 3.719 172 I HN 0.614 nan 8.210 nan 0.000 0.172 173 E N 4.655 124.874 120.200 0.031 0.000 2.033 173 E HA -0.169 4.183 4.350 0.003 0.000 0.199 173 E C 1.143 177.748 176.600 0.007 0.000 1.011 173 E CA 1.934 58.343 56.400 0.016 0.000 0.815 173 E CB -0.112 29.594 29.700 0.011 0.000 0.755 173 E HN 0.821 nan 8.360 nan 0.000 0.451 174 N N 1.924 120.618 118.700 -0.011 0.000 2.360 174 N HA -0.152 4.590 4.740 0.003 0.000 0.292 174 N C 0.593 176.064 175.510 -0.066 0.000 1.330 174 N CA 0.395 53.413 53.050 -0.054 0.000 1.009 174 N CB 0.371 38.806 38.487 -0.086 0.000 1.419 174 N HN 0.302 nan 8.380 nan 0.000 0.487 175 I N 0.954 121.505 120.570 -0.031 0.000 3.265 175 I HA -0.087 4.085 4.170 0.003 0.000 0.282 175 I C 1.177 177.252 176.117 -0.071 0.000 1.207 175 I CA 0.132 61.442 61.300 0.017 0.000 1.449 175 I CB 0.246 38.272 38.000 0.044 0.000 1.121 175 I HN 0.290 nan 8.210 nan 0.000 0.442 176 S N 0.903 116.542 115.700 -0.102 0.000 2.442 176 S HA -0.188 4.284 4.470 0.003 0.000 0.236 176 S C 1.652 176.140 174.600 -0.187 0.000 1.007 176 S CA 1.318 59.439 58.200 -0.131 0.000 0.965 176 S CB -0.215 62.930 63.200 -0.092 0.000 0.773 176 S HN 0.482 nan 8.310 nan 0.000 0.504 177 E N 1.226 121.279 120.200 -0.244 0.000 2.150 177 E HA -0.080 4.272 4.350 0.003 0.000 0.193 177 E C 0.560 176.845 176.600 -0.524 0.000 0.985 177 E CA 1.093 57.284 56.400 -0.348 0.000 0.814 177 E CB -0.283 29.167 29.700 -0.417 0.000 0.752 177 E HN 0.704 nan 8.360 nan 0.000 0.466 178 Y N 0.106 120.176 120.300 -0.384 0.000 2.547 178 Y HA 0.128 4.680 4.550 0.003 0.000 0.325 178 Y C 0.079 175.534 175.900 -0.741 0.000 1.165 178 Y CA -0.426 57.277 58.100 -0.662 0.000 1.300 178 Y CB -0.214 37.881 38.460 -0.607 0.000 1.126 178 Y HN -0.019 nan 8.280 nan 0.000 0.513 179 N N 1.313 119.780 118.700 -0.388 0.000 2.707 179 N HA 0.111 4.853 4.740 0.003 0.000 0.235 179 N C 0.338 175.738 175.510 -0.184 0.000 1.028 179 N CA -0.545 52.354 53.050 -0.252 0.000 0.906 179 N CB 0.253 38.619 38.487 -0.201 0.000 1.131 179 N HN 0.250 nan 8.380 nan 0.000 0.509 180 I N 0.879 121.350 120.570 -0.165 0.000 3.456 180 I HA 0.098 4.270 4.170 0.003 0.000 0.291 180 I C 1.640 177.844 176.117 0.145 0.000 1.307 180 I CA 0.428 61.686 61.300 -0.071 0.000 1.333 180 I CB -0.818 37.110 38.000 -0.120 0.000 1.032 180 I HN 0.432 nan 8.210 nan 0.000 0.506 181 S N 1.152 116.951 115.700 0.164 0.000 2.348 181 S HA -0.129 4.343 4.470 0.003 0.000 0.219 181 S C 1.973 176.566 174.600 -0.012 0.000 1.033 181 S CA 1.161 59.459 58.200 0.164 0.000 0.974 181 S CB -0.184 63.177 63.200 0.267 0.000 0.868 181 S HN 0.522 nan 8.310 nan 0.000 0.459 182 E N 1.180 121.384 120.200 0.007 0.000 2.110 182 E HA 0.008 4.360 4.350 0.003 0.000 0.193 182 E C 1.373 177.953 176.600 -0.032 0.000 0.988 182 E CA 0.979 57.362 56.400 -0.028 0.000 0.804 182 E CB -0.182 29.512 29.700 -0.010 0.000 0.745 182 E HN 0.268 nan 8.360 nan 0.000 0.458 183 K N -0.211 120.199 120.400 0.016 0.000 2.773 183 K HA 0.053 4.375 4.320 0.003 0.000 0.222 183 K C -0.887 175.738 176.600 0.041 0.000 0.985 183 K CA 0.088 56.424 56.287 0.082 0.000 1.126 183 K CB -0.279 32.360 32.500 0.232 0.000 0.919 183 K HN -0.092 nan 8.250 nan 0.000 0.487 184 V N 0.738 120.601 119.914 -0.085 0.000 2.417 184 V HA 0.394 4.516 4.120 0.003 0.000 0.291 184 V C 0.249 176.205 176.094 -0.230 0.000 1.024 184 V CA -0.683 61.511 62.300 -0.177 0.000 0.861 184 V CB 1.555 33.147 31.823 -0.386 0.000 0.985 184 V HN 0.405 nan 8.190 nan 0.000 0.436 185 T N 0.573 115.103 114.554 -0.041 0.000 2.742 185 T HA 0.325 4.677 4.350 0.003 0.000 0.282 185 T C 1.031 175.849 174.700 0.196 0.000 1.025 185 T CA -0.020 62.200 62.100 0.199 0.000 1.020 185 T CB 1.605 70.561 68.868 0.147 0.000 1.317 185 T HN 0.280 nan 8.240 nan 0.000 0.538 186 S N 0.858 116.686 115.700 0.214 0.000 2.419 186 S HA -0.115 4.358 4.470 0.003 0.000 0.235 186 S C 2.199 176.845 174.600 0.077 0.000 1.019 186 S CA 1.546 59.817 58.200 0.118 0.000 0.982 186 S CB -0.702 62.528 63.200 0.049 0.000 0.789 186 S HN 0.917 nan 8.310 nan 0.000 0.490 187 S N 0.706 116.441 115.700 0.058 0.000 2.453 187 S HA 0.006 4.478 4.470 0.003 0.000 0.231 187 S C 0.842 175.464 174.600 0.036 0.000 1.005 187 S CA 0.243 58.461 58.200 0.030 0.000 0.949 187 S CB -0.743 62.460 63.200 0.004 0.000 0.774 187 S HN 0.279 nan 8.310 nan 0.000 0.510 188 T N 5.835 120.420 114.554 0.051 0.000 2.866 188 T HA 0.177 4.529 4.350 0.003 0.000 0.293 188 T C -2.126 172.637 174.700 0.104 0.000 1.005 188 T CA -0.633 61.506 62.100 0.065 0.000 1.162 188 T CB 0.462 69.359 68.868 0.048 0.000 0.968 188 T HN 0.400 nan 8.240 nan 0.000 0.530 189 P HA 0.209 nan 4.420 nan 0.000 0.270 189 P C -2.775 174.683 177.300 0.263 0.000 1.223 189 P CA -1.613 61.589 63.100 0.170 0.000 0.785 189 P CB -0.299 31.501 31.700 0.166 0.000 0.923 190 P HA 0.087 nan 4.420 nan 0.000 0.266 190 P C -0.089 177.620 177.300 0.681 0.000 1.195 190 P CA 0.673 64.063 63.100 0.484 0.000 0.768 190 P CB 0.121 32.079 31.700 0.430 0.000 0.838 191 T N -0.175 114.763 114.554 0.640 0.000 2.906 191 T HA 0.667 5.019 4.350 0.003 0.000 0.295 191 T C -1.426 173.322 174.700 0.081 0.000 1.075 191 T CA -0.762 61.576 62.100 0.396 0.000 1.005 191 T CB 1.050 70.071 68.868 0.255 0.000 1.136 191 T HN 0.133 nan 8.240 nan 0.000 0.498 192 F N 1.811 121.443 119.950 -0.530 0.000 2.460 192 F HA 0.767 5.296 4.527 0.004 0.000 0.341 192 F C -1.715 173.932 175.800 -0.254 0.000 1.130 192 F CA -1.257 56.333 58.000 -0.685 0.000 0.962 192 F CB 0.901 39.131 39.000 -1.283 0.000 1.171 192 F HN 0.547 nan 8.300 nan 0.000 0.436 193 I N 7.148 127.455 120.570 -0.437 0.000 2.533 193 I HA 0.409 4.582 4.170 0.003 0.000 0.290 193 I C -1.329 174.544 176.117 -0.406 0.000 1.056 193 I CA -0.645 60.465 61.300 -0.318 0.000 1.057 193 I CB 1.519 39.373 38.000 -0.244 0.000 1.240 193 I HN 0.593 nan 8.210 nan 0.000 0.423 194 W N 5.400 126.414 121.300 -0.478 0.000 2.962 194 W HA 0.762 5.425 4.660 0.004 0.000 0.341 194 W C -1.576 174.889 176.519 -0.090 0.000 1.155 194 W CA -0.938 56.137 57.345 -0.450 0.000 1.165 194 W CB 1.185 30.487 29.460 -0.263 0.000 1.435 194 W HN 0.657 nan 8.180 nan 0.000 0.546 195 H N 0.366 119.532 119.070 0.160 0.000 3.121 195 H HA 0.201 4.759 4.556 0.003 0.000 0.337 195 H C -0.820 174.744 175.328 0.394 0.000 1.198 195 H CA -0.428 55.731 56.048 0.186 0.000 1.274 195 H CB 2.182 32.082 29.762 0.230 0.000 1.954 195 H HN 0.511 nan 8.280 nan 0.000 0.531 196 T N 1.385 116.287 114.554 0.580 0.000 2.761 196 T HA 0.406 4.758 4.350 0.003 0.000 0.296 196 T C 0.885 175.661 174.700 0.127 0.000 0.934 196 T CA -0.354 61.984 62.100 0.398 0.000 1.091 196 T CB 1.234 70.279 68.868 0.295 0.000 0.896 196 T HN 0.614 nan 8.240 nan 0.000 0.515 197 A N 3.795 126.689 122.820 0.124 0.000 2.900 197 A HA 0.299 4.621 4.320 0.003 0.000 0.246 197 A C 1.203 178.782 177.584 -0.009 0.000 1.725 197 A CA -0.024 52.006 52.037 -0.012 0.000 1.400 197 A CB -0.874 18.137 19.000 0.018 0.000 0.973 197 A HN 0.991 nan 8.150 nan 0.000 0.635 198 D N -1.352 119.038 120.400 -0.017 0.000 2.649 198 D HA -0.092 4.550 4.640 0.003 0.000 0.507 198 D C -0.688 175.617 176.300 0.009 0.000 1.091 198 D CA -0.333 53.667 54.000 0.001 0.000 1.076 198 D CB -1.013 39.803 40.800 0.027 0.000 1.647 198 D HN 0.222 nan 8.370 nan 0.000 0.356 199 D N 1.781 122.186 120.400 0.007 0.000 2.426 199 D HA 0.001 4.643 4.640 0.003 0.000 0.261 199 D C 0.972 177.316 176.300 0.074 0.000 1.245 199 D CA 0.409 54.447 54.000 0.063 0.000 0.917 199 D CB 1.410 42.323 40.800 0.188 0.000 1.123 199 D HN 0.027 nan 8.370 nan 0.000 0.508 200 E N 2.253 122.494 120.200 0.068 0.000 2.299 200 E HA 0.075 4.427 4.350 0.003 0.000 0.193 200 E C 1.973 178.622 176.600 0.081 0.000 0.998 200 E CA 0.831 57.271 56.400 0.067 0.000 0.851 200 E CB -0.133 29.599 29.700 0.055 0.000 0.795 200 E HN 0.661 nan 8.360 nan 0.000 0.492 201 G N -0.315 108.522 108.800 0.062 0.000 2.408 201 G HA2 -0.091 3.871 3.960 0.003 0.000 0.217 201 G HA3 -0.091 3.871 3.960 0.003 0.000 0.217 201 G C 0.176 175.120 174.900 0.072 0.000 1.150 201 G CA 0.903 45.979 45.100 -0.039 0.000 0.776 201 G HN 0.207 nan 8.290 nan 0.000 0.542 202 V N 0.816 120.826 119.914 0.159 0.000 2.653 202 V HA 0.510 4.632 4.120 0.003 0.000 0.298 202 V C -2.707 173.541 176.094 0.256 0.000 1.097 202 V CA -2.078 60.361 62.300 0.233 0.000 0.908 202 V CB 2.580 34.511 31.823 0.181 0.000 1.024 202 V HN -0.010 nan 8.190 nan 0.000 0.435 203 P HA 0.148 nan 4.420 nan 0.000 0.266 203 P C 0.971 178.257 177.300 -0.023 0.000 1.193 203 P CA -0.051 63.090 63.100 0.069 0.000 0.770 203 P CB 0.468 32.232 31.700 0.107 0.000 0.836 204 I N 0.785 121.163 120.570 -0.320 0.000 2.530 204 I HA -0.242 3.930 4.170 0.003 0.000 0.257 204 I C 2.037 178.030 176.117 -0.206 0.000 1.179 204 I CA 1.118 62.078 61.300 -0.566 0.000 1.440 204 I CB -1.980 35.681 38.000 -0.564 0.000 1.087 204 I HN 0.293 nan 8.210 nan 0.000 0.440 205 Y N 2.688 122.852 120.300 -0.228 0.000 2.096 205 Y HA -0.394 4.159 4.550 0.004 0.000 0.278 205 Y C 2.432 178.155 175.900 -0.296 0.000 1.192 205 Y CA 2.106 60.058 58.100 -0.246 0.000 1.143 205 Y CB -0.770 37.575 38.460 -0.192 0.000 0.963 205 Y HN 0.337 nan 8.280 nan 0.000 0.505 206 N N -0.577 118.038 118.700 -0.142 0.000 2.055 206 N HA -0.276 4.466 4.740 0.003 0.000 0.200 206 N C 1.915 177.301 175.510 -0.206 0.000 1.037 206 N CA 2.401 55.335 53.050 -0.194 0.000 0.881 206 N CB -0.564 37.972 38.487 0.083 0.000 1.075 206 N HN 0.340 nan 8.380 nan 0.000 0.470 207 S N 1.173 116.860 115.700 -0.021 0.000 2.368 207 S HA -0.018 4.454 4.470 0.003 0.000 0.224 207 S C 2.142 176.727 174.600 -0.026 0.000 1.029 207 S CA 0.460 58.675 58.200 0.026 0.000 0.988 207 S CB -0.269 63.105 63.200 0.289 0.000 0.838 207 S HN 0.211 nan 8.310 nan 0.000 0.462 208 L N 1.618 122.705 121.223 -0.226 0.000 1.933 208 L HA -0.194 4.148 4.340 0.003 0.000 0.220 208 L C 2.772 179.429 176.870 -0.356 0.000 1.078 208 L CA 1.504 56.135 54.840 -0.348 0.000 0.773 208 L CB -0.407 41.385 42.059 -0.446 0.000 0.890 208 L HN 0.166 nan 8.230 nan 0.000 0.434 209 K N -0.653 119.346 120.400 -0.668 0.000 2.089 209 K HA -0.286 4.036 4.320 0.003 0.000 0.210 209 K C 2.115 178.492 176.600 -0.371 0.000 1.048 209 K CA 1.870 57.751 56.287 -0.676 0.000 0.926 209 K CB -0.658 31.105 32.500 -1.227 0.000 0.714 209 K HN 0.304 nan 8.250 nan 0.000 0.448 210 Y N 0.866 120.905 120.300 -0.434 0.000 2.128 210 Y HA -0.338 4.214 4.550 0.003 0.000 0.284 210 Y C 2.603 178.303 175.900 -0.334 0.000 1.154 210 Y CA 1.983 59.895 58.100 -0.312 0.000 1.149 210 Y CB -0.548 37.758 38.460 -0.257 0.000 0.976 210 Y HN 0.139 nan 8.280 nan 0.000 0.505 211 C N 0.161 119.347 119.300 -0.190 0.000 2.413 211 C HA -0.229 4.233 4.460 0.003 0.000 0.277 211 C C 2.588 177.399 174.990 -0.299 0.000 1.228 211 C CA 1.605 60.378 59.018 -0.408 0.000 1.731 211 C CB -1.346 26.317 27.740 -0.129 0.000 2.042 211 C HN 0.778 nan 8.230 nan 0.000 0.468 212 D N 0.538 120.834 120.400 -0.173 0.000 2.103 212 D HA -0.216 4.426 4.640 0.003 0.000 0.190 212 D C 1.965 178.177 176.300 -0.147 0.000 0.997 212 D CA 1.483 55.420 54.000 -0.104 0.000 0.833 212 D CB -0.314 40.419 40.800 -0.110 0.000 0.961 212 D HN 0.180 nan 8.370 nan 0.000 0.447 213 R N -0.931 119.423 120.500 -0.244 0.000 2.526 213 R HA 0.201 4.543 4.340 0.003 0.000 0.223 213 R C 0.700 176.718 176.300 -0.471 0.000 1.250 213 R CA 0.185 56.105 56.100 -0.301 0.000 1.227 213 R CB -0.629 29.489 30.300 -0.304 0.000 1.109 213 R HN 0.396 nan 8.270 nan 0.000 0.499 214 L N -2.267 118.723 121.223 -0.389 0.000 3.066 214 L HA 0.214 4.556 4.340 0.003 0.000 0.272 214 L C 1.523 178.346 176.870 -0.079 0.000 1.101 214 L CA 0.869 55.463 54.840 -0.410 0.000 1.022 214 L CB 0.007 41.640 42.059 -0.710 0.000 1.600 214 L HN 0.171 nan 8.230 nan 0.000 0.559 215 S N -1.074 114.652 115.700 0.044 0.000 2.388 215 S HA -0.043 4.429 4.470 0.003 0.000 0.223 215 S C 1.814 176.513 174.600 0.164 0.000 1.034 215 S CA 0.321 58.672 58.200 0.251 0.000 0.963 215 S CB -0.297 63.089 63.200 0.309 0.000 0.827 215 S HN 0.192 nan 8.310 nan 0.000 0.481 216 K N 1.007 121.486 120.400 0.133 0.000 2.281 216 K HA -0.055 4.267 4.320 0.003 0.000 0.203 216 K C 0.589 177.314 176.600 0.209 0.000 1.046 216 K CA 1.073 57.454 56.287 0.156 0.000 0.938 216 K CB -0.585 32.014 32.500 0.164 0.000 0.737 216 K HN 0.596 nan 8.250 nan 0.000 0.458 217 H N 0.942 120.012 119.070 -0.000 0.000 2.524 217 H HA 0.174 4.732 4.556 0.003 0.000 0.299 217 H C -0.242 175.105 175.328 0.030 0.000 1.074 217 H CA -0.198 55.851 56.048 0.002 0.000 1.115 217 H CB -0.157 29.591 29.762 -0.023 0.000 1.522 217 H HN 0.117 nan 8.280 nan 0.000 0.543 218 Q N -0.430 119.453 119.800 0.137 0.000 2.416 218 Q HA -0.154 4.188 4.340 0.003 0.000 0.319 218 Q C -0.646 175.439 176.000 0.142 0.000 1.318 218 Q CA 0.383 56.254 55.803 0.114 0.000 0.915 218 Q CB -1.833 26.942 28.738 0.062 0.000 1.184 218 Q HN 0.183 nan 8.270 nan 0.000 0.444 219 V N 2.037 122.069 119.914 0.197 0.000 2.364 219 V HA 0.272 4.394 4.120 0.003 0.000 0.272 219 V C -1.269 175.018 176.094 0.321 0.000 1.036 219 V CA -1.429 61.003 62.300 0.221 0.000 0.880 219 V CB 0.933 32.867 31.823 0.185 0.000 0.991 219 V HN 0.163 nan 8.190 nan 0.000 0.460 220 P HA 0.239 nan 4.420 nan 0.000 0.266 220 P C -0.930 176.621 177.300 0.417 0.000 1.215 220 P CA 0.331 63.574 63.100 0.238 0.000 0.763 220 P CB 0.366 32.170 31.700 0.173 0.000 0.806 221 F N -0.200 119.884 119.950 0.223 0.000 2.779 221 F HA 0.712 5.241 4.527 0.004 0.000 0.316 221 F C -1.660 174.232 175.800 0.153 0.000 1.164 221 F CA -1.334 56.819 58.000 0.254 0.000 0.924 221 F CB 1.695 40.777 39.000 0.137 0.000 1.348 221 F HN 0.291 nan 8.300 nan 0.000 0.467 222 E N 1.241 121.536 120.200 0.158 0.000 2.314 222 E HA 0.767 5.119 4.350 0.003 0.000 0.272 222 E C -1.824 174.558 176.600 -0.363 0.000 0.884 222 E CA -1.187 55.089 56.400 -0.207 0.000 0.753 222 E CB 2.315 31.989 29.700 -0.043 0.000 1.213 222 E HN 1.112 nan 8.360 nan 0.000 0.432 223 A N 3.642 126.117 122.820 -0.577 0.000 2.454 223 A HA 0.714 5.036 4.320 0.003 0.000 0.302 223 A C -1.545 175.313 177.584 -1.211 0.000 1.079 223 A CA -0.609 50.984 52.037 -0.741 0.000 0.731 223 A CB 1.433 20.278 19.000 -0.258 0.000 1.299 223 A HN 0.678 nan 8.150 nan 0.000 0.413 224 H N 0.042 118.514 119.070 -0.997 0.000 2.954 224 H HA 0.487 5.045 4.556 0.003 0.000 0.361 224 H C -1.970 172.640 175.328 -1.196 0.000 1.122 224 H CA -0.385 55.155 56.048 -0.846 0.000 1.217 224 H CB 1.588 31.040 29.762 -0.518 0.000 1.776 224 H HN 0.554 nan 8.280 nan 0.000 0.533 225 F N 2.820 122.622 119.950 -0.246 0.000 2.659 225 F HA 0.286 4.816 4.527 0.004 0.000 0.342 225 F C -0.436 175.256 175.800 -0.180 0.000 1.168 225 F CA -0.793 57.089 58.000 -0.196 0.000 1.003 225 F CB 0.959 39.920 39.000 -0.066 0.000 1.267 225 F HN 0.257 nan 8.300 nan 0.000 0.463 226 F N 1.638 121.816 119.950 0.381 0.000 2.389 226 F HA 0.207 4.736 4.527 0.003 0.000 0.337 226 F C 1.680 177.602 175.800 0.202 0.000 1.112 226 F CA -0.503 57.658 58.000 0.268 0.000 1.192 226 F CB 0.651 39.807 39.000 0.260 0.000 1.185 226 F HN 0.578 nan 8.300 nan 0.000 0.552 227 E N 0.736 121.146 120.200 0.350 0.000 2.013 227 E HA -0.191 4.161 4.350 0.003 0.000 0.202 227 E C 0.429 177.131 176.600 0.169 0.000 1.018 227 E CA 1.497 58.022 56.400 0.207 0.000 0.834 227 E CB 0.093 29.891 29.700 0.163 0.000 0.770 227 E HN 0.498 nan 8.360 nan 0.000 0.459 228 S N -1.942 113.855 115.700 0.162 0.000 2.671 228 S HA 0.698 5.170 4.470 0.003 0.000 0.299 228 S C -1.054 173.607 174.600 0.102 0.000 1.116 228 S CA -0.081 58.183 58.200 0.107 0.000 0.912 228 S CB 2.072 65.311 63.200 0.065 0.000 1.130 228 S HN 0.502 nan 8.310 nan 0.000 0.501 229 G N 2.632 111.457 108.800 0.042 0.000 2.220 229 G HA2 0.217 4.179 3.960 0.003 0.000 0.232 229 G HA3 0.217 4.179 3.960 0.003 0.000 0.232 229 G C -3.525 171.316 174.900 -0.098 0.000 1.680 229 G CA -0.757 44.328 45.100 -0.025 0.000 0.922 229 G HN 0.529 nan 8.290 nan 0.000 0.723 230 P HA 0.104 nan 4.420 nan 0.000 0.272 230 P C -0.188 176.913 177.300 -0.331 0.000 1.240 230 P CA -0.229 62.699 63.100 -0.287 0.000 0.791 230 P CB 0.667 32.057 31.700 -0.517 0.000 0.978 231 H N 0.567 119.461 119.070 -0.294 0.000 2.815 231 H HA 0.131 4.689 4.556 0.004 0.000 0.350 231 H C 1.388 176.461 175.328 -0.426 0.000 1.080 231 H CA 1.811 57.621 56.048 -0.397 0.000 1.433 231 H CB -0.055 29.581 29.762 -0.209 0.000 1.432 231 H HN 0.823 nan 8.280 nan 0.000 0.592 232 G N 3.707 111.825 108.800 -1.137 0.000 2.143 232 G HA2 -0.336 3.626 3.960 0.003 0.000 0.249 232 G HA3 -0.336 3.626 3.960 0.003 0.000 0.249 232 G C 1.276 176.040 174.900 -0.226 0.000 0.981 232 G CA 0.583 45.388 45.100 -0.491 0.000 0.665 232 G HN 0.690 nan 8.290 nan 0.000 0.528 233 V N 0.023 119.671 119.914 -0.443 0.000 2.527 233 V HA -0.070 4.052 4.120 0.003 0.000 0.255 233 V C 2.232 178.478 176.094 0.254 0.000 1.081 233 V CA 3.290 65.539 62.300 -0.084 0.000 1.092 233 V CB -0.339 31.463 31.823 -0.036 0.000 0.673 233 V HN 2.331 nan 8.190 nan 0.000 0.470 234 S N -1.312 114.661 115.700 0.454 0.000 4.139 234 S HA -0.363 4.109 4.470 0.003 0.000 0.603 234 S C 0.878 175.942 174.600 0.774 0.000 1.897 234 S CA 2.062 60.621 58.200 0.598 0.000 4.241 234 S CB -1.678 61.746 63.200 0.373 0.000 0.221 234 S HN 0.581 nan 8.310 nan 0.000 0.488 235 L N 2.345 123.859 121.223 0.486 0.000 2.492 235 L HA 0.391 4.733 4.340 0.003 0.000 0.223 235 L C 1.929 178.951 176.870 0.253 0.000 1.132 235 L CA 0.872 55.919 54.840 0.346 0.000 0.850 235 L CB -0.456 41.677 42.059 0.123 0.000 0.966 235 L HN 1.191 nan 8.230 nan 0.000 0.454 236 A N -0.110 122.833 122.820 0.205 0.000 2.945 236 A HA -0.296 4.026 4.320 0.003 0.000 0.263 236 A C 0.428 177.968 177.584 -0.074 0.000 1.293 236 A CA 1.174 53.258 52.037 0.079 0.000 0.944 236 A CB -2.460 16.581 19.000 0.068 0.000 1.093 236 A HN 0.621 nan 8.150 nan 0.000 0.786 237 N N -1.493 117.127 118.700 -0.133 0.000 2.477 237 N HA 0.455 5.197 4.740 0.003 0.000 0.284 237 N C 1.224 176.651 175.510 -0.138 0.000 1.182 237 N CA -0.361 52.519 53.050 -0.284 0.000 0.949 237 N CB 0.596 38.838 38.487 -0.409 0.000 1.204 237 N HN 0.473 nan 8.380 nan 0.000 0.526 238 R N -0.233 120.179 120.500 -0.147 0.000 2.377 238 R HA -0.020 4.322 4.340 0.003 0.000 0.207 238 R C 0.651 176.910 176.300 -0.069 0.000 1.075 238 R CA 1.057 57.105 56.100 -0.087 0.000 1.035 238 R CB -0.387 29.860 30.300 -0.087 0.000 0.857 238 R HN 0.382 nan 8.270 nan 0.000 0.475 239 T N 0.137 114.644 114.554 -0.078 0.000 3.010 239 T HA -0.028 4.324 4.350 0.003 0.000 0.252 239 T C 0.759 175.450 174.700 -0.015 0.000 1.047 239 T CA 1.270 63.338 62.100 -0.053 0.000 1.140 239 T CB 0.371 69.198 68.868 -0.068 0.000 0.885 239 T HN 0.540 nan 8.240 nan 0.000 0.464 240 T N 0.171 114.731 114.554 0.008 0.000 3.241 240 T HA 0.783 5.136 4.350 0.003 0.000 0.387 240 T C -0.682 174.078 174.700 0.100 0.000 1.451 240 T CA -0.745 61.393 62.100 0.064 0.000 1.363 240 T CB 0.682 69.619 68.868 0.116 0.000 1.074 240 T HN 0.262 nan 8.240 nan 0.000 0.598 241 A N 4.136 127.000 122.820 0.073 0.000 2.483 241 A HA 0.623 4.945 4.320 0.003 0.000 0.315 241 A C -2.221 175.361 177.584 -0.004 0.000 1.027 241 A CA -1.049 51.055 52.037 0.112 0.000 0.996 241 A CB 0.767 19.848 19.000 0.135 0.000 1.288 241 A HN 0.407 nan 8.150 nan 0.000 0.371 242 P HA -0.049 nan 4.420 nan 0.000 0.213 242 P C 0.962 178.181 177.300 -0.134 0.000 1.170 242 P CA 1.968 64.952 63.100 -0.192 0.000 0.889 242 P CB 0.101 31.578 31.700 -0.371 0.000 0.782 243 S N -1.172 114.441 115.700 -0.144 0.000 2.713 243 S HA 0.245 4.717 4.470 0.003 0.000 0.296 243 S C 1.038 175.664 174.600 0.043 0.000 1.114 243 S CA -0.614 57.563 58.200 -0.039 0.000 0.997 243 S CB 0.635 63.818 63.200 -0.028 0.000 1.249 243 S HN -0.113 nan 8.310 nan 0.000 0.534 244 D N 0.820 121.249 120.400 0.049 0.000 2.149 244 D HA 0.055 4.697 4.640 0.003 0.000 0.201 244 D C 2.106 178.457 176.300 0.086 0.000 0.972 244 D CA 1.421 55.452 54.000 0.050 0.000 0.835 244 D CB -0.666 40.151 40.800 0.027 0.000 0.966 244 D HN 0.642 nan 8.370 nan 0.000 0.476 245 A N 0.159 123.057 122.820 0.131 0.000 2.070 245 A HA -0.174 4.148 4.320 0.003 0.000 0.220 245 A C 1.564 179.233 177.584 0.143 0.000 1.159 245 A CA 0.885 53.002 52.037 0.134 0.000 0.656 245 A CB -0.878 18.217 19.000 0.159 0.000 0.800 245 A HN 0.304 nan 8.150 nan 0.000 0.453 246 Y N -2.269 118.030 120.300 -0.000 0.000 2.471 246 Y HA 0.137 4.689 4.550 0.003 0.000 0.286 246 Y C 0.875 176.773 175.900 -0.004 0.000 1.188 246 Y CA -0.251 57.851 58.100 0.004 0.000 1.286 246 Y CB 0.307 38.770 38.460 0.005 0.000 1.072 246 Y HN 0.297 nan 8.280 nan 0.000 0.517 247 C N 2.534 121.890 119.300 0.093 0.000 2.317 247 C HA 0.554 5.016 4.460 0.003 0.000 0.306 247 C C -0.606 174.372 174.990 -0.021 0.000 1.087 247 C CA -0.944 58.085 59.018 0.018 0.000 1.529 247 C CB -1.656 26.083 27.740 -0.001 0.000 1.880 247 C HN 0.244 nan 8.230 nan 0.000 0.417 248 L N 8.659 129.857 121.223 -0.041 0.000 2.316 248 L HA 0.427 4.770 4.340 0.003 0.000 0.280 248 L C -1.292 175.518 176.870 -0.100 0.000 1.006 248 L CA -1.459 53.340 54.840 -0.068 0.000 0.836 248 L CB 2.129 44.143 42.059 -0.075 0.000 1.221 248 L HN 0.429 nan 8.230 nan 0.000 0.418 249 P HA -0.165 nan 4.420 nan 0.000 0.215 249 P C 1.579 178.794 177.300 -0.141 0.000 1.157 249 P CA 1.073 64.112 63.100 -0.101 0.000 0.859 249 P CB 0.465 32.114 31.700 -0.084 0.000 0.786 250 S N -0.468 115.141 115.700 -0.153 0.000 2.370 250 S HA -0.102 4.370 4.470 0.003 0.000 0.226 250 S C 2.023 176.337 174.600 -0.476 0.000 1.033 250 S CA 1.490 59.571 58.200 -0.200 0.000 1.011 250 S CB -1.047 62.097 63.200 -0.094 0.000 0.852 250 S HN -0.088 nan 8.310 nan 0.000 0.457 251 V N 1.297 120.858 119.914 -0.588 0.000 2.453 251 V HA -0.090 4.032 4.120 0.003 0.000 0.247 251 V C 2.327 178.012 176.094 -0.681 0.000 1.048 251 V CA 2.107 63.771 62.300 -1.060 0.000 1.049 251 V CB -1.085 30.434 31.823 -0.508 0.000 0.672 251 V HN 0.719 nan 8.190 nan 0.000 0.457 252 H N 1.070 119.851 119.070 -0.481 0.000 2.492 252 H HA -0.142 4.416 4.556 0.003 0.000 0.296 252 H C 2.281 177.183 175.328 -0.710 0.000 1.095 252 H CA 1.579 57.342 56.048 -0.476 0.000 1.281 252 H CB -0.193 29.350 29.762 -0.364 0.000 1.374 252 H HN 0.321 nan 8.280 nan 0.000 0.545 253 R N 0.011 120.003 120.500 -0.847 0.000 2.200 253 R HA -0.161 4.181 4.340 0.003 0.000 0.234 253 R C 2.284 177.692 176.300 -1.487 0.000 1.127 253 R CA 1.290 56.652 56.100 -1.231 0.000 0.989 253 R CB -0.524 29.053 30.300 -1.205 0.000 0.869 253 R HN 0.671 nan 8.270 nan 0.000 0.459 254 W N 0.238 120.905 121.300 -1.056 0.000 2.335 254 W HA -0.162 4.500 4.660 0.004 0.000 0.311 254 W C 1.469 177.611 176.519 -0.629 0.000 1.213 254 W CA 0.812 57.691 57.345 -0.777 0.000 1.274 254 W CB -1.150 27.668 29.460 -1.069 0.000 1.148 254 W HN -0.051 nan 8.180 nan 0.000 0.498 255 V N 1.488 120.191 119.914 -2.018 0.000 2.688 255 V HA -0.269 3.853 4.120 0.003 0.000 0.256 255 V C 2.662 178.130 176.094 -1.043 0.000 1.084 255 V CA 2.752 63.880 62.300 -1.953 0.000 1.103 255 V CB -0.565 30.155 31.823 -1.839 0.000 0.688 255 V HN 0.358 nan 8.190 nan 0.000 0.480 256 S N -1.675 113.488 115.700 -0.895 0.000 2.387 256 S HA -0.084 4.389 4.470 0.003 0.000 0.221 256 S C 1.502 176.044 174.600 -0.096 0.000 1.041 256 S CA 1.020 58.911 58.200 -0.515 0.000 0.959 256 S CB -0.352 62.498 63.200 -0.584 0.000 0.843 256 S HN 0.794 nan 8.310 nan 0.000 0.488 257 W N 1.751 122.927 121.300 -0.207 0.000 2.317 257 W HA -0.205 4.457 4.660 0.003 0.000 0.318 257 W C 2.769 179.199 176.519 -0.148 0.000 1.227 257 W CA 0.403 57.736 57.345 -0.021 0.000 1.269 257 W CB -0.546 29.005 29.460 0.151 0.000 1.155 257 W HN 0.359 nan 8.180 nan 0.000 0.484 258 A N 0.547 123.237 122.820 -0.216 0.000 1.892 258 A HA -0.282 4.040 4.320 0.003 0.000 0.218 258 A C 1.937 179.412 177.584 -0.183 0.000 1.188 258 A CA 2.573 54.202 52.037 -0.681 0.000 0.631 258 A CB -1.268 17.511 19.000 -0.368 0.000 0.822 258 A HN 0.259 nan 8.150 nan 0.000 0.447 259 S N 0.193 115.801 115.700 -0.152 0.000 2.359 259 S HA -0.210 4.262 4.470 0.003 0.000 0.223 259 S C 1.635 176.274 174.600 0.065 0.000 1.039 259 S CA 1.800 59.974 58.200 -0.044 0.000 1.042 259 S CB -0.606 62.533 63.200 -0.103 0.000 0.915 259 S HN 0.686 nan 8.310 nan 0.000 0.439 260 D N -0.014 120.443 120.400 0.095 0.000 2.097 260 D HA -0.107 4.535 4.640 0.003 0.000 0.195 260 D C 1.357 177.760 176.300 0.171 0.000 0.989 260 D CA 0.875 54.953 54.000 0.130 0.000 0.827 260 D CB -0.307 40.588 40.800 0.158 0.000 0.966 260 D HN 0.541 nan 8.370 nan 0.000 0.456 261 W N 1.382 122.689 121.300 0.012 0.000 2.315 261 W HA -0.221 4.442 4.660 0.005 0.000 0.323 261 W C 1.923 178.452 176.519 0.016 0.000 1.233 261 W CA 1.534 58.907 57.345 0.048 0.000 1.267 261 W CB -0.664 28.817 29.460 0.035 0.000 1.160 261 W HN -0.052 nan 8.180 nan 0.000 0.474 262 L N 0.495 121.824 121.223 0.178 0.000 1.963 262 L HA -0.343 3.999 4.340 0.003 0.000 0.220 262 L C 2.599 179.383 176.870 -0.144 0.000 1.076 262 L CA 2.320 57.074 54.840 -0.142 0.000 0.772 262 L CB -1.194 40.791 42.059 -0.122 0.000 0.892 262 L HN 0.081 nan 8.230 nan 0.000 0.435 263 E N -0.645 119.570 120.200 0.024 0.000 2.171 263 E HA -0.290 4.063 4.350 0.003 0.000 0.197 263 E C 2.273 178.862 176.600 -0.017 0.000 0.997 263 E CA 1.058 57.478 56.400 0.034 0.000 0.810 263 E CB -0.185 29.553 29.700 0.063 0.000 0.738 263 E HN 0.333 nan 8.360 nan 0.000 0.467 264 R N 0.607 121.074 120.500 -0.056 0.000 2.096 264 R HA -0.164 4.178 4.340 0.003 0.000 0.235 264 R C 2.258 178.482 176.300 -0.126 0.000 1.127 264 R CA 1.189 57.243 56.100 -0.075 0.000 0.968 264 R CB 0.162 30.418 30.300 -0.072 0.000 0.861 264 R HN 0.138 nan 8.270 nan 0.000 0.440 265 Q N 0.098 119.759 119.800 -0.231 0.000 2.083 265 Q HA -0.120 4.222 4.340 0.003 0.000 0.198 265 Q C 2.153 178.163 176.000 0.017 0.000 0.969 265 Q CA 1.005 56.706 55.803 -0.171 0.000 0.838 265 Q CB -0.150 28.419 28.738 -0.282 0.000 0.900 265 Q HN 0.284 nan 8.270 nan 0.000 0.436 266 I N 1.307 121.922 120.570 0.075 0.000 2.118 266 I HA -0.290 3.882 4.170 0.003 0.000 0.241 266 I C 2.348 178.507 176.117 0.071 0.000 1.070 266 I CA 1.423 62.805 61.300 0.137 0.000 1.327 266 I CB -0.474 37.603 38.000 0.129 0.000 1.034 266 I HN 0.044 nan 8.210 nan 0.000 0.405 267 K N 0.562 120.984 120.400 0.036 0.000 2.113 267 K HA -0.196 4.126 4.320 0.003 0.000 0.208 267 K C 1.457 178.067 176.600 0.017 0.000 1.047 267 K CA 1.498 57.799 56.287 0.023 0.000 0.928 267 K CB -0.539 31.968 32.500 0.012 0.000 0.716 267 K HN 0.385 nan 8.250 nan 0.000 0.446 268 N N 0.046 118.750 118.700 0.007 0.000 2.441 268 N HA -0.036 4.707 4.740 0.003 0.000 0.225 268 N C -0.114 175.404 175.510 0.014 0.000 1.208 268 N CA -0.147 52.905 53.050 0.003 0.000 0.847 268 N CB 0.119 38.597 38.487 -0.016 0.000 1.121 268 N HN 0.050 nan 8.380 nan 0.000 0.479 269 L N 0.017 121.255 121.223 0.026 0.000 3.135 269 L HA 0.372 4.714 4.340 0.003 0.000 0.279 269 L C -0.070 176.812 176.870 0.020 0.000 1.200 269 L CA 0.458 55.315 54.840 0.028 0.000 1.016 269 L CB 0.087 42.178 42.059 0.052 0.000 1.391 269 L HN 0.191 nan 8.230 nan 0.000 0.588 270 E N 0.000 120.210 120.200 0.016 0.000 2.725 270 E HA 0.000 4.352 4.350 0.003 0.000 0.291 270 E CA 0.000 56.406 56.400 0.011 0.000 0.976 270 E CB 0.000 29.707 29.700 0.012 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440