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 1pv1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVVKEFSVC GGRLIKLSHN SNSTKTSMNV NIYLPKHYYA QDFPRNKRIP DATA SEQUENCE TVFYLSGLTC TPDNASEKAF WQFQADKYGF AIVFPDTSPR GDEVANDPEG DATA SEQUENCE SWDFGQGAGF YLNATQEPYA QHYQMYDYIH KELPQTLDSH FNXXXXXKLD DATA SEQUENCE FLDNVAITGH SMGGYGAICG YLKGYSGKRY KSCSAFAPIV NPSNVPWGQK DATA SEQUENCE AFKGYLGEXX XXWEAYDPCL LIKNIRHVGD DRILIHVGDS DPFLEEHLKP DATA SEQUENCE ELLLEAVKAT SWQDYVEIKK VHGFDHSYYF VSTFVPEHAE FHARNLGLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 1 M CB 0.000 32.160 32.600 -0.734 0.000 1.302 2 K N 1.319 121.642 120.400 -0.128 0.000 2.400 2 K HA 0.861 5.181 4.320 0.001 0.000 0.246 2 K C -1.705 174.856 176.600 -0.066 0.000 0.995 2 K CA -0.685 55.571 56.287 -0.051 0.000 0.840 2 K CB 2.424 34.915 32.500 -0.015 0.000 1.293 2 K HN 0.515 nan 8.250 nan 0.000 0.445 3 V N 3.432 123.336 119.914 -0.016 0.000 2.334 3 V HA 0.127 4.248 4.120 0.001 0.000 0.281 3 V C 0.968 177.049 176.094 -0.022 0.000 1.016 3 V CA -0.530 61.761 62.300 -0.015 0.000 0.832 3 V CB 1.212 33.051 31.823 0.027 0.000 0.999 3 V HN 0.688 nan 8.190 nan 0.000 0.439 4 V N 3.364 123.251 119.914 -0.045 0.000 2.379 4 V HA 0.162 4.283 4.120 0.001 0.000 0.243 4 V C 0.756 176.807 176.094 -0.071 0.000 1.035 4 V CA 1.287 63.560 62.300 -0.046 0.000 1.035 4 V CB -0.272 31.521 31.823 -0.049 0.000 0.673 4 V HN 0.740 nan 8.190 nan 0.000 0.457 5 K N -0.211 120.098 120.400 -0.152 0.000 2.551 5 K HA 0.544 4.865 4.320 0.001 0.000 0.269 5 K C -1.213 175.175 176.600 -0.354 0.000 0.949 5 K CA -0.366 55.767 56.287 -0.257 0.000 0.849 5 K CB 2.639 34.874 32.500 -0.440 0.000 1.411 5 K HN 0.148 nan 8.250 nan 0.000 0.432 6 E N 1.854 121.900 120.200 -0.257 0.000 2.279 6 E HA 0.371 4.721 4.350 0.001 0.000 0.252 6 E C -1.141 175.492 176.600 0.055 0.000 0.894 6 E CA -0.295 56.028 56.400 -0.128 0.000 0.785 6 E CB 0.978 30.688 29.700 0.016 0.000 1.237 6 E HN 0.326 nan 8.360 nan 0.000 0.418 7 F N 1.175 121.158 119.950 0.055 0.000 2.443 7 F HA 0.294 4.822 4.527 0.001 0.000 0.335 7 F C 0.858 176.686 175.800 0.047 0.000 1.104 7 F CA -1.212 56.814 58.000 0.043 0.000 1.013 7 F CB 1.885 40.911 39.000 0.044 0.000 1.136 7 F HN 0.253 nan 8.300 nan 0.000 0.470 8 S N 2.889 118.721 115.700 0.220 0.000 2.523 8 S HA 0.609 5.079 4.470 0.001 0.000 0.275 8 S C -0.895 173.788 174.600 0.138 0.000 1.281 8 S CA -0.445 57.822 58.200 0.111 0.000 1.050 8 S CB 0.533 63.754 63.200 0.035 0.000 0.937 8 S HN 0.420 nan 8.310 nan 0.000 0.492 9 V N 5.067 125.092 119.914 0.184 0.000 2.733 9 V HA 0.447 4.567 4.120 0.001 0.000 0.306 9 V C 0.826 177.029 176.094 0.182 0.000 1.084 9 V CA -0.888 61.520 62.300 0.180 0.000 0.905 9 V CB 0.121 32.073 31.823 0.216 0.000 1.010 9 V HN 1.296 nan 8.190 nan 0.000 0.424 10 C N 3.491 122.837 119.300 0.077 0.000 0.168 10 C HA -0.237 4.224 4.460 0.001 0.000 0.017 10 C C 2.345 177.356 174.990 0.034 0.000 0.171 10 C CA 1.497 60.532 59.018 0.028 0.000 0.499 10 C CB -1.465 26.271 27.740 -0.008 0.000 3.212 10 C HN 1.314 nan 8.230 nan 0.000 1.118 11 G N 0.236 109.066 108.800 0.049 0.000 2.662 11 G HA2 0.463 4.424 3.960 0.001 0.000 0.212 11 G HA3 0.463 4.424 3.960 0.001 0.000 0.212 11 G C 0.710 175.626 174.900 0.028 0.000 1.141 11 G CA 1.582 46.691 45.100 0.015 0.000 0.797 11 G HN 1.291 nan 8.290 nan 0.000 0.531 12 G N -0.453 108.425 108.800 0.130 0.000 3.134 12 G HA2 0.652 4.612 3.960 0.001 0.000 0.158 12 G HA3 0.652 4.612 3.960 0.001 0.000 0.158 12 G C -0.424 174.419 174.900 -0.095 0.000 1.334 12 G CA -0.849 44.219 45.100 -0.053 0.000 1.001 12 G HN 0.264 nan 8.290 nan 0.000 0.600 13 R N -1.505 118.890 120.500 -0.175 0.000 2.739 13 R HA 0.516 4.856 4.340 0.001 0.000 0.271 13 R C -1.861 174.528 176.300 0.149 0.000 1.010 13 R CA -0.741 55.374 56.100 0.026 0.000 0.897 13 R CB 2.188 32.464 30.300 -0.039 0.000 1.236 13 R HN 0.361 nan 8.270 nan 0.000 0.466 14 L N 2.295 123.682 121.223 0.274 0.000 2.317 14 L HA 0.612 4.952 4.340 0.001 0.000 0.281 14 L C -1.211 175.714 176.870 0.092 0.000 1.024 14 L CA -0.260 54.747 54.840 0.279 0.000 0.810 14 L CB 1.396 43.639 42.059 0.307 0.000 1.240 14 L HN 0.517 nan 8.230 nan 0.000 0.427 15 I N 4.893 125.507 120.570 0.073 0.000 2.466 15 I HA 0.388 4.558 4.170 0.001 0.000 0.289 15 I C -0.654 175.451 176.117 -0.021 0.000 1.026 15 I CA -0.949 60.358 61.300 0.011 0.000 1.078 15 I CB 1.589 39.655 38.000 0.110 0.000 1.249 15 I HN 0.399 nan 8.210 nan 0.000 0.429 16 K N 7.554 127.877 120.400 -0.127 0.000 2.262 16 K HA 0.637 4.958 4.320 0.001 0.000 0.282 16 K C -0.905 175.656 176.600 -0.064 0.000 1.066 16 K CA -0.370 55.852 56.287 -0.108 0.000 0.901 16 K CB 1.327 33.707 32.500 -0.201 0.000 1.089 16 K HN 0.483 nan 8.250 nan 0.000 0.476 17 L N 1.032 122.234 121.223 -0.034 0.000 2.370 17 L HA 0.469 4.809 4.340 0.001 0.000 0.266 17 L C 0.114 176.978 176.870 -0.011 0.000 1.002 17 L CA -0.773 54.034 54.840 -0.055 0.000 0.818 17 L CB 2.091 44.077 42.059 -0.122 0.000 1.325 17 L HN 0.584 nan 8.230 nan 0.000 0.418 18 S N -0.169 115.531 115.700 -0.000 0.000 2.568 18 S HA 0.901 5.372 4.470 0.001 0.000 0.293 18 S C -1.134 173.544 174.600 0.129 0.000 1.089 18 S CA -0.617 57.627 58.200 0.073 0.000 0.945 18 S CB 1.926 65.141 63.200 0.025 0.000 1.077 18 S HN 0.880 nan 8.310 nan 0.000 0.485 19 H N 0.149 119.196 119.070 -0.038 0.000 2.981 19 H HA 0.493 5.050 4.556 0.001 0.000 0.327 19 H C -1.942 173.382 175.328 -0.007 0.000 1.342 19 H CA -0.929 55.099 56.048 -0.034 0.000 1.123 19 H CB 0.567 30.302 29.762 -0.046 0.000 1.851 19 H HN 0.615 nan 8.280 nan 0.000 0.531 20 N N 0.986 119.555 118.700 -0.218 0.000 2.439 20 N HA 0.109 4.849 4.740 0.001 0.000 0.249 20 N C -0.558 174.768 175.510 -0.306 0.000 1.003 20 N CA -0.166 52.733 53.050 -0.251 0.000 0.942 20 N CB 1.579 40.010 38.487 -0.094 0.000 1.115 20 N HN 0.530 nan 8.380 nan 0.000 0.505 21 S N 2.054 117.537 115.700 -0.363 0.000 2.499 21 S HA 0.191 4.662 4.470 0.001 0.000 0.275 21 S C 1.072 175.655 174.600 -0.030 0.000 1.257 21 S CA -0.623 57.487 58.200 -0.149 0.000 1.050 21 S CB 0.293 63.434 63.200 -0.098 0.000 0.937 21 S HN 0.400 nan 8.310 nan 0.000 0.490 22 N N 3.315 122.036 118.700 0.036 0.000 2.415 22 N HA -0.030 4.710 4.740 0.001 0.000 0.176 22 N C 1.551 177.096 175.510 0.059 0.000 1.042 22 N CA 0.483 53.555 53.050 0.038 0.000 0.902 22 N CB -0.278 38.236 38.487 0.044 0.000 0.986 22 N HN 0.563 nan 8.380 nan 0.000 0.447 23 S N -0.189 115.573 115.700 0.105 0.000 2.436 23 S HA 0.029 4.500 4.470 0.001 0.000 0.228 23 S C 1.508 176.160 174.600 0.086 0.000 1.014 23 S CA 1.024 59.302 58.200 0.129 0.000 0.950 23 S CB 0.056 63.390 63.200 0.224 0.000 0.784 23 S HN 0.268 nan 8.310 nan 0.000 0.504 24 T N 0.549 115.124 114.554 0.036 0.000 2.969 24 T HA 0.257 4.607 4.350 0.001 0.000 0.250 24 T C 0.588 175.320 174.700 0.052 0.000 1.021 24 T CA 0.024 62.110 62.100 -0.023 0.000 1.003 24 T CB 0.229 68.982 68.868 -0.192 0.000 1.040 24 T HN 0.184 nan 8.240 nan 0.000 0.492 25 K N 0.074 120.489 120.400 0.025 0.000 3.316 25 K HA -0.126 4.195 4.320 0.001 0.000 0.330 25 K C 0.419 177.034 176.600 0.025 0.000 0.731 25 K CA 1.573 57.885 56.287 0.043 0.000 1.453 25 K CB -2.295 30.252 32.500 0.077 0.000 1.256 25 K HN 0.436 nan 8.250 nan 0.000 0.470 26 T N 1.292 115.846 114.554 0.001 0.000 2.874 26 T HA 0.314 4.665 4.350 0.001 0.000 0.281 26 T C 0.420 175.026 174.700 -0.157 0.000 0.994 26 T CA -0.040 62.006 62.100 -0.090 0.000 1.015 26 T CB 1.918 70.681 68.868 -0.176 0.000 1.028 26 T HN 0.245 nan 8.240 nan 0.000 0.523 27 S N 0.916 116.526 115.700 -0.150 0.000 2.593 27 S HA 0.518 4.988 4.470 0.001 0.000 0.269 27 S C -0.553 173.932 174.600 -0.192 0.000 1.334 27 S CA -0.520 57.580 58.200 -0.168 0.000 1.015 27 S CB -0.069 63.069 63.200 -0.104 0.000 0.912 27 S HN 0.465 nan 8.310 nan 0.000 0.541 28 M N 3.370 122.862 119.600 -0.179 0.000 2.484 28 M HA 0.419 4.900 4.480 0.001 0.000 0.289 28 M C -1.160 175.196 176.300 0.094 0.000 1.206 28 M CA -0.632 54.615 55.300 -0.089 0.000 0.892 28 M CB 2.054 34.565 32.600 -0.149 0.000 1.712 28 M HN 0.614 nan 8.290 nan 0.000 0.462 29 N N 1.209 119.952 118.700 0.071 0.000 2.399 29 N HA 0.757 5.497 4.740 0.001 0.000 0.295 29 N C -1.248 174.340 175.510 0.131 0.000 1.048 29 N CA -0.260 52.844 53.050 0.089 0.000 0.886 29 N CB 2.604 41.114 38.487 0.038 0.000 1.185 29 N HN 0.334 nan 8.380 nan 0.000 0.487 30 V N 1.545 121.526 119.914 0.112 0.000 3.007 30 V HA 0.466 4.586 4.120 0.001 0.000 0.311 30 V C -0.607 175.547 176.094 0.099 0.000 1.120 30 V CA -0.956 61.416 62.300 0.121 0.000 0.980 30 V CB 2.443 34.312 31.823 0.077 0.000 1.033 30 V HN 0.556 nan 8.190 nan 0.000 0.429 31 N N 1.756 120.555 118.700 0.165 0.000 2.269 31 N HA 0.803 5.543 4.740 0.001 0.000 0.304 31 N C -1.289 174.378 175.510 0.262 0.000 1.072 31 N CA -0.401 52.768 53.050 0.199 0.000 0.802 31 N CB 2.429 41.050 38.487 0.223 0.000 1.348 31 N HN 0.850 nan 8.380 nan 0.000 0.484 32 I N 0.999 121.704 120.570 0.227 0.000 2.775 32 I HA 0.354 4.524 4.170 0.001 0.000 0.295 32 I C -1.878 174.365 176.117 0.210 0.000 1.287 32 I CA -0.876 60.528 61.300 0.172 0.000 1.029 32 I CB 1.648 39.688 38.000 0.066 0.000 1.282 32 I HN 0.509 nan 8.210 nan 0.000 0.426 33 Y N 7.579 127.931 120.300 0.088 0.000 2.328 33 Y HA 0.595 5.146 4.550 0.001 0.000 0.337 33 Y C -1.468 174.425 175.900 -0.013 0.000 0.966 33 Y CA -0.696 57.460 58.100 0.093 0.000 1.136 33 Y CB 1.188 39.764 38.460 0.194 0.000 1.170 33 Y HN 0.381 nan 8.280 nan 0.000 0.470 34 L N 9.576 130.399 121.223 -0.667 0.000 2.264 34 L HA 0.438 4.778 4.340 0.001 0.000 0.289 34 L C -2.116 174.342 176.870 -0.685 0.000 1.044 34 L CA -2.066 52.400 54.840 -0.624 0.000 0.807 34 L CB 1.126 42.773 42.059 -0.687 0.000 1.192 34 L HN 0.541 nan 8.230 nan 0.000 0.425 35 P HA -0.075 nan 4.420 nan 0.000 0.272 35 P C 0.308 177.700 177.300 0.154 0.000 1.248 35 P CA -0.304 62.754 63.100 -0.070 0.000 0.799 35 P CB 0.557 32.288 31.700 0.051 0.000 0.997 36 K N 0.984 121.529 120.400 0.242 0.000 2.365 36 K HA -0.165 4.156 4.320 0.001 0.000 0.199 36 K C 1.484 178.172 176.600 0.146 0.000 1.045 36 K CA 1.435 57.829 56.287 0.179 0.000 0.962 36 K CB -0.349 32.177 32.500 0.042 0.000 0.759 36 K HN 0.493 nan 8.250 nan 0.000 0.469 37 H N -1.160 117.962 119.070 0.086 0.000 2.389 37 H HA -0.123 4.434 4.556 0.001 0.000 0.299 37 H C 0.465 175.832 175.328 0.064 0.000 1.081 37 H CA 0.682 56.778 56.048 0.078 0.000 1.345 37 H CB -0.129 29.742 29.762 0.182 0.000 1.393 37 H HN 0.120 nan 8.280 nan 0.000 0.520 38 Y N 0.305 120.612 120.300 0.012 0.000 2.330 38 Y HA -0.059 4.492 4.550 0.001 0.000 0.341 38 Y C 0.444 176.210 175.900 -0.224 0.000 1.278 38 Y CA 0.056 57.982 58.100 -0.290 0.000 1.453 38 Y CB 0.223 38.304 38.460 -0.631 0.000 1.342 38 Y HN 0.174 nan 8.280 nan 0.000 0.590 39 Y N -0.748 119.510 120.300 -0.071 0.000 4.784 39 Y HA -0.424 4.126 4.550 0.001 0.000 0.278 39 Y C 1.321 177.167 175.900 -0.089 0.000 0.980 39 Y CA 0.295 58.371 58.100 -0.040 0.000 1.845 39 Y CB -2.025 36.463 38.460 0.047 0.000 1.177 39 Y HN 0.640 nan 8.280 nan 0.000 0.460 40 A N 0.079 122.891 122.820 -0.013 0.000 3.370 40 A HA 0.114 4.435 4.320 0.001 0.000 0.144 40 A C 1.715 179.225 177.584 -0.125 0.000 1.018 40 A CA 1.845 53.817 52.037 -0.108 0.000 1.131 40 A CB -0.282 18.573 19.000 -0.242 0.000 1.121 40 A HN 0.379 nan 8.150 nan 0.000 0.590 41 Q N -2.398 117.291 119.800 -0.184 0.000 2.619 41 Q HA 0.188 4.528 4.340 0.001 0.000 0.230 41 Q C 0.211 176.136 176.000 -0.124 0.000 0.871 41 Q CA 1.607 57.326 55.803 -0.139 0.000 0.934 41 Q CB 0.401 29.058 28.738 -0.136 0.000 1.183 41 Q HN 0.874 nan 8.270 nan 0.000 0.631 42 D N -2.162 118.147 120.400 -0.152 0.000 2.816 42 D HA 0.232 4.872 4.640 0.001 0.000 0.139 42 D C -0.813 175.535 176.300 0.081 0.000 1.328 42 D CA -0.490 53.479 54.000 -0.051 0.000 1.565 42 D CB 0.446 41.235 40.800 -0.017 0.000 1.687 42 D HN 0.047 nan 8.370 nan 0.000 0.184 43 F N 0.309 120.241 119.950 -0.029 0.000 2.152 43 F HA -0.146 4.381 4.527 0.001 0.000 0.518 43 F C -2.208 173.579 175.800 -0.022 0.000 1.286 43 F CA -0.883 57.108 58.000 -0.017 0.000 1.663 43 F CB -0.214 38.782 39.000 -0.007 0.000 2.663 43 F HN 0.181 nan 8.300 nan 0.000 0.723 44 P HA 0.047 nan 4.420 nan 0.000 0.203 44 P C 1.045 178.337 177.300 -0.013 0.000 1.206 44 P CA 0.570 63.694 63.100 0.041 0.000 0.896 44 P CB 0.139 31.855 31.700 0.027 0.000 0.728 45 R N 0.434 120.902 120.500 -0.053 0.000 2.397 45 R HA -0.074 4.267 4.340 0.001 0.000 0.213 45 R C 1.751 177.993 176.300 -0.098 0.000 1.102 45 R CA 0.307 56.365 56.100 -0.069 0.000 1.040 45 R CB -1.567 28.685 30.300 -0.079 0.000 0.844 45 R HN 0.386 nan 8.270 nan 0.000 0.478 46 N N 2.711 121.337 118.700 -0.123 0.000 2.314 46 N HA -0.251 4.489 4.740 0.001 0.000 0.191 46 N C 1.353 176.823 175.510 -0.067 0.000 1.007 46 N CA 1.749 54.719 53.050 -0.134 0.000 0.883 46 N CB 0.096 38.575 38.487 -0.013 0.000 0.969 46 N HN 0.385 nan 8.380 nan 0.000 0.441 47 K N 0.856 121.229 120.400 -0.046 0.000 2.293 47 K HA -0.133 4.188 4.320 0.001 0.000 0.204 47 K C 1.411 177.975 176.600 -0.060 0.000 1.045 47 K CA 1.308 57.572 56.287 -0.040 0.000 0.933 47 K CB -0.267 32.216 32.500 -0.028 0.000 0.736 47 K HN 0.150 nan 8.250 nan 0.000 0.463 48 R N 0.972 121.431 120.500 -0.069 0.000 2.340 48 R HA 0.145 4.486 4.340 0.001 0.000 0.215 48 R C -0.067 176.186 176.300 -0.077 0.000 1.017 48 R CA 0.007 56.065 56.100 -0.071 0.000 1.111 48 R CB -0.431 29.828 30.300 -0.067 0.000 1.049 48 R HN 0.313 nan 8.270 nan 0.000 0.490 49 I N 4.216 124.737 120.570 -0.082 0.000 2.818 49 I HA -0.045 4.126 4.170 0.001 0.000 0.285 49 I C -1.806 174.248 176.117 -0.105 0.000 1.160 49 I CA -1.315 59.938 61.300 -0.077 0.000 1.370 49 I CB 0.062 38.023 38.000 -0.064 0.000 1.440 49 I HN -0.133 nan 8.210 nan 0.000 0.555 50 P HA 0.128 nan 4.420 nan 0.000 0.274 50 P C -0.583 176.659 177.300 -0.097 0.000 1.264 50 P CA -0.116 62.948 63.100 -0.060 0.000 0.795 50 P CB 0.538 32.230 31.700 -0.015 0.000 1.064 51 T N -0.616 113.867 114.554 -0.118 0.000 2.971 51 T HA 0.372 4.723 4.350 0.001 0.000 0.304 51 T C -0.826 173.715 174.700 -0.266 0.000 1.038 51 T CA -0.455 61.514 62.100 -0.217 0.000 1.007 51 T CB 1.012 69.694 68.868 -0.310 0.000 1.055 51 T HN 0.012 nan 8.240 nan 0.000 0.451 52 V N 3.477 123.139 119.914 -0.420 0.000 2.427 52 V HA 0.523 4.644 4.120 0.001 0.000 0.286 52 V C -0.850 174.869 176.094 -0.626 0.000 1.034 52 V CA -0.684 61.310 62.300 -0.510 0.000 0.893 52 V CB 0.777 32.176 31.823 -0.708 0.000 0.982 52 V HN 0.795 nan 8.190 nan 0.000 0.452 53 F N 4.481 124.243 119.950 -0.312 0.000 2.361 53 F HA 0.418 4.946 4.527 0.001 0.000 0.364 53 F C -0.296 175.329 175.800 -0.292 0.000 1.117 53 F CA -0.479 57.359 58.000 -0.269 0.000 1.071 53 F CB 0.947 39.833 39.000 -0.189 0.000 1.188 53 F HN 0.483 nan 8.300 nan 0.000 0.464 54 Y N 5.290 125.390 120.300 -0.334 0.000 2.342 54 Y HA 0.603 5.153 4.550 0.001 0.000 0.338 54 Y C -0.976 174.911 175.900 -0.021 0.000 0.965 54 Y CA -0.854 57.114 58.100 -0.220 0.000 1.159 54 Y CB 0.619 38.851 38.460 -0.381 0.000 1.157 54 Y HN 0.394 nan 8.280 nan 0.000 0.486 55 L N 5.505 126.538 121.223 -0.317 0.000 2.325 55 L HA 0.513 4.854 4.340 0.001 0.000 0.279 55 L C 0.112 176.886 176.870 -0.160 0.000 1.054 55 L CA -0.569 54.144 54.840 -0.210 0.000 0.804 55 L CB 1.491 43.220 42.059 -0.551 0.000 1.200 55 L HN 0.579 nan 8.230 nan 0.000 0.436 56 S N 0.344 116.159 115.700 0.191 0.000 2.722 56 S HA 0.678 5.148 4.470 0.001 0.000 0.292 56 S C 0.306 175.062 174.600 0.260 0.000 1.135 56 S CA -0.503 57.877 58.200 0.299 0.000 1.003 56 S CB 1.888 65.319 63.200 0.385 0.000 1.067 56 S HN 0.769 nan 8.310 nan 0.000 0.546 57 G N -0.111 108.832 108.800 0.238 0.000 2.532 57 G HA2 0.553 4.513 3.960 0.001 0.000 0.291 57 G HA3 0.553 4.513 3.960 0.001 0.000 0.291 57 G C -0.467 174.443 174.900 0.016 0.000 1.349 57 G CA -1.001 44.151 45.100 0.087 0.000 1.038 57 G HN 0.631 nan 8.290 nan 0.000 0.518 58 L N 0.762 121.917 121.223 -0.114 0.000 2.628 58 L HA -0.020 4.321 4.340 0.001 0.000 0.292 58 L C 1.936 178.757 176.870 -0.083 0.000 1.250 58 L CA 1.610 56.366 54.840 -0.139 0.000 0.892 58 L CB 0.212 42.104 42.059 -0.278 0.000 1.138 58 L HN 1.164 nan 8.230 nan 0.000 0.502 59 T N -0.907 113.623 114.554 -0.040 0.000 8.466 59 T HA -0.264 4.086 4.350 0.001 0.000 0.319 59 T C 0.457 175.146 174.700 -0.018 0.000 2.022 59 T CA 0.755 62.835 62.100 -0.033 0.000 3.147 59 T CB -2.075 66.728 68.868 -0.107 0.000 2.153 59 T HN 0.577 nan 8.240 nan 0.000 1.109 60 C N 2.298 121.605 119.300 0.012 0.000 2.656 60 C HA 0.665 5.125 4.460 0.001 0.000 0.391 60 C C 1.347 176.357 174.990 0.032 0.000 1.300 60 C CA 0.086 59.125 59.018 0.035 0.000 2.302 60 C CB 0.860 28.667 27.740 0.112 0.000 2.655 60 C HN 0.736 nan 8.230 nan 0.000 0.656 61 T N 1.870 116.436 114.554 0.019 0.000 2.940 61 T HA 0.329 4.679 4.350 0.001 0.000 0.288 61 T C -1.819 172.908 174.700 0.046 0.000 1.045 61 T CA -0.642 61.471 62.100 0.020 0.000 1.018 61 T CB 1.688 70.550 68.868 -0.010 0.000 1.151 61 T HN 0.383 nan 8.240 nan 0.000 0.529 62 P HA -0.036 nan 4.420 nan 0.000 0.222 62 P C 0.856 178.138 177.300 -0.029 0.000 1.147 62 P CA 0.828 63.992 63.100 0.106 0.000 0.790 62 P CB 0.195 31.978 31.700 0.138 0.000 0.780 63 D N -1.234 119.131 120.400 -0.059 0.000 2.178 63 D HA -0.119 4.522 4.640 0.001 0.000 0.202 63 D C 1.591 177.762 176.300 -0.216 0.000 0.974 63 D CA 0.754 54.679 54.000 -0.124 0.000 0.841 63 D CB -0.482 40.278 40.800 -0.068 0.000 0.953 63 D HN 0.244 nan 8.370 nan 0.000 0.478 64 N N 1.403 119.974 118.700 -0.216 0.000 2.007 64 N HA -0.175 4.565 4.740 0.001 0.000 0.197 64 N C 1.912 177.083 175.510 -0.566 0.000 1.050 64 N CA 1.572 54.406 53.050 -0.361 0.000 0.856 64 N CB -0.253 38.042 38.487 -0.320 0.000 1.050 64 N HN 0.109 nan 8.380 nan 0.000 0.423 65 A N 0.731 123.260 122.820 -0.485 0.000 2.014 65 A HA -0.008 4.312 4.320 0.001 0.000 0.218 65 A C 2.489 179.702 177.584 -0.618 0.000 1.163 65 A CA 1.158 52.930 52.037 -0.443 0.000 0.652 65 A CB -0.414 18.549 19.000 -0.062 0.000 0.808 65 A HN 0.241 nan 8.150 nan 0.000 0.449 66 S N -0.088 115.102 115.700 -0.849 0.000 2.382 66 S HA -0.167 4.303 4.470 0.001 0.000 0.228 66 S C 1.730 176.087 174.600 -0.405 0.000 1.027 66 S CA 1.741 59.402 58.200 -0.898 0.000 0.991 66 S CB -0.197 62.620 63.200 -0.639 0.000 0.823 66 S HN 0.765 nan 8.310 nan 0.000 0.469 67 E N 0.188 120.189 120.200 -0.330 0.000 2.276 67 E HA 0.117 4.467 4.350 0.001 0.000 0.193 67 E C 1.544 177.994 176.600 -0.250 0.000 0.983 67 E CA 0.439 56.703 56.400 -0.227 0.000 0.861 67 E CB 0.174 29.757 29.700 -0.194 0.000 0.817 67 E HN 0.299 nan 8.360 nan 0.000 0.485 68 K N -0.207 119.981 120.400 -0.354 0.000 2.358 68 K HA 0.263 4.583 4.320 0.001 0.000 0.200 68 K C 0.996 177.439 176.600 -0.262 0.000 1.030 68 K CA 0.194 56.266 56.287 -0.357 0.000 1.097 68 K CB 1.217 33.406 32.500 -0.518 0.000 0.862 68 K HN -0.059 nan 8.250 nan 0.000 0.534 69 A N 1.333 124.052 122.820 -0.168 0.000 2.470 69 A HA 0.104 4.425 4.320 0.001 0.000 0.251 69 A C 0.356 177.908 177.584 -0.053 0.000 1.245 69 A CA -0.425 51.507 52.037 -0.175 0.000 0.932 69 A CB -0.428 18.570 19.000 -0.003 0.000 1.037 69 A HN 0.423 nan 8.150 nan 0.000 0.522 70 F N -3.147 116.728 119.950 -0.124 0.000 2.871 70 F HA -0.298 4.230 4.527 0.001 0.000 0.226 70 F C 0.204 175.991 175.800 -0.021 0.000 1.026 70 F CA -0.260 57.692 58.000 -0.081 0.000 0.828 70 F CB -2.718 36.222 39.000 -0.099 0.000 0.683 70 F HN 0.446 nan 8.300 nan 0.000 0.831 71 W N 0.235 121.694 121.300 0.265 0.000 2.363 71 W HA -0.129 4.531 4.660 0.001 0.000 0.296 71 W C 2.414 178.987 176.519 0.091 0.000 1.212 71 W CA 1.720 59.213 57.345 0.246 0.000 1.260 71 W CB -0.384 29.278 29.460 0.337 0.000 1.131 71 W HN 0.277 nan 8.180 nan 0.000 0.530 72 Q N -0.726 119.133 119.800 0.098 0.000 2.173 72 Q HA -0.259 4.081 4.340 0.001 0.000 0.208 72 Q C 1.855 177.738 176.000 -0.196 0.000 0.989 72 Q CA 2.068 57.572 55.803 -0.498 0.000 0.872 72 Q CB -1.243 26.881 28.738 -1.024 0.000 0.909 72 Q HN 0.417 nan 8.270 nan 0.000 0.420 73 F N 0.805 120.642 119.950 -0.188 0.000 2.113 73 F HA -0.216 4.312 4.527 0.001 0.000 0.297 73 F C 2.117 177.828 175.800 -0.148 0.000 1.103 73 F CA 1.213 59.101 58.000 -0.186 0.000 1.248 73 F CB 0.131 38.943 39.000 -0.314 0.000 0.999 73 F HN 0.010 nan 8.300 nan 0.000 0.475 74 Q N 0.481 120.399 119.800 0.197 0.000 2.119 74 Q HA -0.134 4.206 4.340 0.001 0.000 0.201 74 Q C 2.494 178.451 176.000 -0.071 0.000 0.972 74 Q CA 1.359 57.293 55.803 0.218 0.000 0.847 74 Q CB -1.177 27.821 28.738 0.434 0.000 0.903 74 Q HN 0.526 nan 8.270 nan 0.000 0.433 75 A N 1.512 124.202 122.820 -0.216 0.000 1.892 75 A HA -0.226 4.094 4.320 0.001 0.000 0.218 75 A C 1.732 179.100 177.584 -0.361 0.000 1.188 75 A CA 2.068 53.696 52.037 -0.681 0.000 0.631 75 A CB -0.598 18.412 19.000 0.016 0.000 0.822 75 A HN 0.261 nan 8.150 nan 0.000 0.447 76 D N -0.930 119.422 120.400 -0.080 0.000 2.178 76 D HA -0.078 4.562 4.640 0.001 0.000 0.202 76 D C 1.887 178.164 176.300 -0.039 0.000 0.974 76 D CA 1.122 55.130 54.000 0.014 0.000 0.841 76 D CB -0.154 40.616 40.800 -0.050 0.000 0.953 76 D HN 0.497 nan 8.370 nan 0.000 0.478 77 K N -0.592 119.677 120.400 -0.218 0.000 2.148 77 K HA -0.124 4.196 4.320 0.001 0.000 0.204 77 K C 0.928 177.250 176.600 -0.464 0.000 1.050 77 K CA 1.061 57.129 56.287 -0.365 0.000 0.942 77 K CB 0.073 32.279 32.500 -0.490 0.000 0.724 77 K HN 0.296 nan 8.250 nan 0.000 0.446 78 Y N -1.633 118.645 120.300 -0.036 0.000 2.444 78 Y HA 0.220 4.770 4.550 0.001 0.000 0.252 78 Y C 1.038 176.853 175.900 -0.142 0.000 1.091 78 Y CA 0.135 58.248 58.100 0.022 0.000 1.276 78 Y CB 1.529 40.116 38.460 0.211 0.000 1.170 78 Y HN 0.204 nan 8.280 nan 0.000 0.517 79 G N 1.150 109.736 108.800 -0.357 0.000 2.164 79 G HA2 -0.256 3.704 3.960 0.001 0.000 0.212 79 G HA3 -0.256 3.704 3.960 0.001 0.000 0.212 79 G C -0.369 174.346 174.900 -0.309 0.000 1.031 79 G CA -0.000 44.564 45.100 -0.892 0.000 0.730 79 G HN 0.299 nan 8.290 nan 0.000 0.501 80 F N -0.677 119.237 119.950 -0.059 0.000 2.522 80 F HA 0.934 5.461 4.527 0.001 0.000 0.324 80 F C 0.148 175.927 175.800 -0.034 0.000 1.077 80 F CA -2.077 55.895 58.000 -0.046 0.000 0.944 80 F CB 1.162 40.167 39.000 0.008 0.000 1.175 80 F HN 0.513 nan 8.300 nan 0.000 0.468 81 A N 3.278 126.184 122.820 0.143 0.000 2.293 81 A HA 0.733 5.054 4.320 0.001 0.000 0.302 81 A C -0.950 176.658 177.584 0.040 0.000 1.119 81 A CA -0.729 51.316 52.037 0.014 0.000 0.823 81 A CB 0.770 19.649 19.000 -0.202 0.000 1.097 81 A HN 1.020 nan 8.150 nan 0.000 0.491 82 I N 1.721 122.281 120.570 -0.015 0.000 2.533 82 I HA 0.553 4.724 4.170 0.001 0.000 0.290 82 I C -1.377 174.440 176.117 -0.500 0.000 1.056 82 I CA -0.708 60.407 61.300 -0.308 0.000 1.057 82 I CB 1.914 39.738 38.000 -0.294 0.000 1.240 82 I HN 0.362 nan 8.210 nan 0.000 0.423 83 V N 7.753 127.238 119.914 -0.716 0.000 2.435 83 V HA 0.433 4.553 4.120 0.001 0.000 0.290 83 V C -0.831 174.915 176.094 -0.581 0.000 1.030 83 V CA -0.311 61.673 62.300 -0.525 0.000 0.881 83 V CB 1.484 33.022 31.823 -0.475 0.000 0.983 83 V HN 0.483 nan 8.190 nan 0.000 0.445 84 F N 6.767 126.733 119.950 0.028 0.000 2.359 84 F HA 0.486 5.013 4.527 0.001 0.000 0.369 84 F C -2.084 173.794 175.800 0.130 0.000 1.084 84 F CA -2.200 55.862 58.000 0.104 0.000 1.096 84 F CB 1.565 40.611 39.000 0.077 0.000 1.335 84 F HN 0.329 nan 8.300 nan 0.000 0.457 85 P HA 0.162 nan 4.420 nan 0.000 0.281 85 P C -0.575 176.893 177.300 0.281 0.000 1.281 85 P CA -0.364 62.910 63.100 0.291 0.000 0.811 85 P CB 1.624 33.508 31.700 0.306 0.000 1.154 86 D N -0.921 119.619 120.400 0.234 0.000 2.447 86 D HA 0.124 4.764 4.640 0.001 0.000 0.265 86 D C 1.011 177.384 176.300 0.122 0.000 1.250 86 D CA 0.278 54.358 54.000 0.133 0.000 1.046 86 D CB 0.703 41.520 40.800 0.028 0.000 1.095 86 D HN 0.352 nan 8.370 nan 0.000 0.555 87 T N -3.169 111.393 114.554 0.015 0.000 3.054 87 T HA 0.273 4.623 4.350 0.001 0.000 0.255 87 T C 0.542 175.103 174.700 -0.231 0.000 1.035 87 T CA 0.192 62.242 62.100 -0.084 0.000 0.941 87 T CB -0.099 68.737 68.868 -0.054 0.000 1.026 87 T HN 0.352 nan 8.240 nan 0.000 0.533 88 S N -0.456 115.104 115.700 -0.232 0.000 2.655 88 S HA 0.520 4.990 4.470 0.001 0.000 0.266 88 S C -2.792 171.543 174.600 -0.441 0.000 1.149 88 S CA -0.989 56.996 58.200 -0.359 0.000 0.818 88 S CB 1.123 64.169 63.200 -0.257 0.000 1.130 88 S HN -0.154 nan 8.310 nan 0.000 0.476 89 P HA -0.004 nan 4.420 nan 0.000 0.214 89 P C 0.119 177.192 177.300 -0.377 0.000 1.163 89 P CA 1.437 64.200 63.100 -0.561 0.000 0.883 89 P CB -0.253 30.994 31.700 -0.755 0.000 0.788 90 R N -1.781 118.534 120.500 -0.309 0.000 1.238 90 R HA 0.029 4.369 4.340 0.001 0.000 0.414 90 R C -0.315 175.876 176.300 -0.181 0.000 1.344 90 R CA 0.700 56.687 56.100 -0.188 0.000 1.242 90 R CB -1.405 28.800 30.300 -0.157 0.000 3.546 90 R HN 0.530 nan 8.270 nan 0.000 0.491 91 G N 2.157 110.880 108.800 -0.128 0.000 2.361 91 G HA2 0.064 4.025 3.960 0.001 0.000 0.305 91 G HA3 0.064 4.025 3.960 0.001 0.000 0.305 91 G C -0.637 174.212 174.900 -0.084 0.000 1.367 91 G CA -0.105 44.925 45.100 -0.118 0.000 0.951 91 G HN 0.483 nan 8.290 nan 0.000 0.615 92 D N -0.225 120.135 120.400 -0.067 0.000 2.137 92 D HA 0.033 4.674 4.640 0.001 0.000 0.202 92 D C 2.246 178.521 176.300 -0.041 0.000 0.970 92 D CA 1.680 55.656 54.000 -0.040 0.000 0.837 92 D CB 0.185 40.968 40.800 -0.028 0.000 0.981 92 D HN 0.611 nan 8.370 nan 0.000 0.475 93 E N -0.461 119.700 120.200 -0.065 0.000 2.494 93 E HA 0.100 4.450 4.350 0.001 0.000 0.193 93 E C 0.066 176.612 176.600 -0.091 0.000 1.074 93 E CA -0.036 56.335 56.400 -0.048 0.000 0.867 93 E CB 0.116 29.800 29.700 -0.026 0.000 0.924 93 E HN -0.059 nan 8.360 nan 0.000 0.502 94 V N 1.288 121.108 119.914 -0.157 0.000 2.539 94 V HA 0.571 4.691 4.120 0.001 0.000 0.292 94 V C 0.638 176.760 176.094 0.047 0.000 1.045 94 V CA -0.828 61.367 62.300 -0.175 0.000 0.945 94 V CB 1.365 33.020 31.823 -0.280 0.000 0.993 94 V HN 0.390 nan 8.190 nan 0.000 0.464 95 A N 3.966 126.890 122.820 0.173 0.000 2.448 95 A HA 0.486 4.806 4.320 0.001 0.000 0.239 95 A C 0.146 177.859 177.584 0.214 0.000 1.080 95 A CA 0.151 52.276 52.037 0.147 0.000 0.779 95 A CB 0.121 19.136 19.000 0.024 0.000 1.026 95 A HN 0.826 nan 8.150 nan 0.000 0.499 96 N N -0.741 118.062 118.700 0.173 0.000 2.853 96 N HA 0.178 4.919 4.740 0.001 0.000 0.258 96 N C -1.635 173.990 175.510 0.193 0.000 1.444 96 N CA -0.604 52.538 53.050 0.153 0.000 0.837 96 N CB 1.591 40.142 38.487 0.107 0.000 1.489 96 N HN 0.736 nan 8.380 nan 0.000 0.529 97 D N 0.674 121.175 120.400 0.169 0.000 2.488 97 D HA 0.061 4.701 4.640 0.001 0.000 0.238 97 D C -1.551 174.844 176.300 0.158 0.000 1.138 97 D CA -0.614 53.537 54.000 0.252 0.000 0.873 97 D CB 1.079 41.990 40.800 0.184 0.000 1.183 97 D HN 0.273 nan 8.370 nan 0.000 0.458 98 P HA 0.026 nan 4.420 nan 0.000 0.233 98 P C 0.209 177.531 177.300 0.036 0.000 1.167 98 P CA 0.727 63.875 63.100 0.080 0.000 0.770 98 P CB 0.349 32.092 31.700 0.072 0.000 0.837 99 E N -1.578 118.633 120.200 0.018 0.000 2.498 99 E HA 0.264 4.614 4.350 0.001 0.000 0.203 99 E C 0.853 177.450 176.600 -0.006 0.000 1.013 99 E CA 0.201 56.596 56.400 -0.008 0.000 0.927 99 E CB 0.024 29.699 29.700 -0.042 0.000 1.012 99 E HN 0.075 nan 8.360 nan 0.000 0.482 100 G N 1.916 110.726 108.800 0.016 0.000 2.160 100 G HA2 -0.283 3.677 3.960 0.001 0.000 0.251 100 G HA3 -0.283 3.677 3.960 0.001 0.000 0.251 100 G C 0.222 175.123 174.900 0.001 0.000 1.008 100 G CA 0.398 45.513 45.100 0.025 0.000 0.724 100 G HN 0.233 nan 8.290 nan 0.000 0.514 101 S N -0.006 115.659 115.700 -0.058 0.000 2.585 101 S HA 0.392 4.862 4.470 0.001 0.000 0.273 101 S C 1.321 175.843 174.600 -0.129 0.000 1.339 101 S CA 0.187 58.260 58.200 -0.212 0.000 1.028 101 S CB 0.371 63.393 63.200 -0.296 0.000 0.906 101 S HN 0.625 nan 8.310 nan 0.000 0.528 102 W N 0.709 121.990 121.300 -0.032 0.000 3.290 102 W HA 0.170 4.831 4.660 0.001 0.000 0.287 102 W C 0.207 176.650 176.519 -0.127 0.000 1.288 102 W CA -0.176 57.129 57.345 -0.066 0.000 1.725 102 W CB -0.567 28.845 29.460 -0.080 0.000 1.103 102 W HN 0.536 nan 8.180 nan 0.000 0.670 103 D N 1.001 121.210 120.400 -0.318 0.000 2.117 103 D HA -0.057 4.584 4.640 0.001 0.000 0.198 103 D C 0.090 176.372 176.300 -0.031 0.000 0.982 103 D CA 1.065 54.844 54.000 -0.368 0.000 0.828 103 D CB -0.057 40.413 40.800 -0.550 0.000 0.967 103 D HN 0.019 nan 8.370 nan 0.000 0.464 104 F N -1.218 118.610 119.950 -0.203 0.000 2.618 104 F HA 0.523 5.050 4.527 0.000 0.000 0.332 104 F C 0.891 176.665 175.800 -0.042 0.000 1.061 104 F CA 0.463 58.351 58.000 -0.187 0.000 0.974 104 F CB 1.421 40.208 39.000 -0.355 0.000 1.310 104 F HN 0.203 nan 8.300 nan 0.000 0.491 105 G N 2.391 110.819 108.800 -0.620 0.000 2.542 105 G HA2 -0.193 3.767 3.960 0.001 0.000 0.235 105 G HA3 -0.193 3.767 3.960 0.001 0.000 0.235 105 G C -0.934 174.039 174.900 0.121 0.000 1.286 105 G CA -0.436 44.517 45.100 -0.244 0.000 0.904 105 G HN 0.834 nan 8.290 nan 0.000 0.577 106 Q N 0.905 120.803 119.800 0.162 0.000 2.286 106 Q HA 0.369 4.709 4.340 0.001 0.000 0.290 106 Q C 1.398 177.427 176.000 0.047 0.000 1.049 106 Q CA 1.406 57.267 55.803 0.095 0.000 0.923 106 Q CB 0.360 29.128 28.738 0.049 0.000 1.183 106 Q HN 2.420 nan 8.270 nan 0.000 0.383 107 G N 1.615 110.412 108.800 -0.004 0.000 2.143 107 G HA2 -0.242 3.719 3.960 0.001 0.000 0.249 107 G HA3 -0.242 3.719 3.960 0.001 0.000 0.249 107 G C 0.285 175.181 174.900 -0.007 0.000 0.981 107 G CA 0.088 45.180 45.100 -0.013 0.000 0.665 107 G HN 0.843 nan 8.290 nan 0.000 0.528 108 A N -0.456 122.382 122.820 0.030 0.000 2.709 108 A HA 0.719 5.040 4.320 0.001 0.000 0.241 108 A C 1.697 179.404 177.584 0.206 0.000 0.879 108 A CA 1.055 53.148 52.037 0.093 0.000 1.120 108 A CB -0.133 18.959 19.000 0.154 0.000 1.226 108 A HN 1.521 nan 8.150 nan 0.000 0.468 109 G N -1.133 107.664 108.800 -0.005 0.000 2.501 109 G HA2 -0.018 3.943 3.960 0.001 0.000 0.220 109 G HA3 -0.018 3.943 3.960 0.001 0.000 0.220 109 G C 0.720 175.606 174.900 -0.022 0.000 1.114 109 G CA 1.028 46.081 45.100 -0.078 0.000 0.757 109 G HN 0.765 nan 8.290 nan 0.000 0.559 110 F N -2.018 117.803 119.950 -0.216 0.000 3.079 110 F HA -0.298 4.229 4.527 0.001 0.000 0.285 110 F C 0.530 176.421 175.800 0.153 0.000 0.819 110 F CA 0.758 58.741 58.000 -0.027 0.000 1.067 110 F CB -2.237 36.787 39.000 0.040 0.000 1.263 110 F HN 0.370 nan 8.300 nan 0.000 0.458 111 Y N -2.086 118.348 120.300 0.224 0.000 3.108 111 Y HA -0.227 4.324 4.550 0.001 0.000 0.208 111 Y C 0.555 176.641 175.900 0.309 0.000 1.245 111 Y CA 0.553 58.791 58.100 0.231 0.000 1.171 111 Y CB -1.720 36.846 38.460 0.178 0.000 1.331 111 Y HN 0.200 nan 8.280 nan 0.000 0.534 112 L N -0.339 121.006 121.223 0.203 0.000 2.279 112 L HA 0.604 4.944 4.340 0.001 0.000 0.262 112 L C 0.095 177.034 176.870 0.114 0.000 1.019 112 L CA -1.340 53.472 54.840 -0.046 0.000 0.823 112 L CB 1.428 43.375 42.059 -0.187 0.000 1.358 112 L HN 0.004 nan 8.230 nan 0.000 0.432 113 N N 1.326 120.129 118.700 0.172 0.000 2.469 113 N HA 0.425 5.166 4.740 0.001 0.000 0.253 113 N C -0.484 175.137 175.510 0.185 0.000 0.970 113 N CA -0.272 52.911 53.050 0.221 0.000 0.940 113 N CB 1.947 40.597 38.487 0.272 0.000 1.128 113 N HN 0.690 nan 8.380 nan 0.000 0.503 114 A N 1.474 124.385 122.820 0.152 0.000 2.488 114 A HA 0.249 4.570 4.320 0.001 0.000 0.249 114 A C 1.362 179.073 177.584 0.212 0.000 1.083 114 A CA 0.030 52.184 52.037 0.196 0.000 0.768 114 A CB 0.088 19.216 19.000 0.213 0.000 1.017 114 A HN 0.721 nan 8.150 nan 0.000 0.496 115 T N -0.161 114.533 114.554 0.234 0.000 3.045 115 T HA 0.048 4.399 4.350 0.001 0.000 0.239 115 T C 0.595 175.408 174.700 0.188 0.000 1.008 115 T CA 0.001 62.214 62.100 0.189 0.000 1.143 115 T CB -0.275 68.699 68.868 0.177 0.000 0.894 115 T HN 0.588 nan 8.240 nan 0.000 0.451 116 Q N 2.446 122.393 119.800 0.244 0.000 2.339 116 Q HA 0.046 4.386 4.340 0.001 0.000 0.308 116 Q C 1.182 177.294 176.000 0.187 0.000 1.097 116 Q CA 0.115 56.062 55.803 0.239 0.000 1.007 116 Q CB 0.659 29.613 28.738 0.360 0.000 1.051 116 Q HN 0.396 nan 8.270 nan 0.000 0.381 117 E N 4.624 124.881 120.200 0.096 0.000 2.181 117 E HA -0.231 4.119 4.350 0.001 0.000 0.225 117 E C -0.852 175.729 176.600 -0.032 0.000 1.073 117 E CA 2.328 58.748 56.400 0.032 0.000 0.916 117 E CB -1.027 28.679 29.700 0.011 0.000 0.793 117 E HN 0.527 nan 8.360 nan 0.000 0.472 118 P HA -0.155 nan 4.420 nan 0.000 0.213 118 P C 1.377 178.495 177.300 -0.303 0.000 1.170 118 P CA 1.752 64.644 63.100 -0.346 0.000 0.902 118 P CB -0.394 30.874 31.700 -0.720 0.000 0.789 119 Y N -0.387 119.964 120.300 0.084 0.000 2.263 119 Y HA 0.013 4.564 4.550 0.001 0.000 0.292 119 Y C 2.643 178.646 175.900 0.172 0.000 1.130 119 Y CA 0.630 58.762 58.100 0.055 0.000 1.179 119 Y CB -1.484 36.961 38.460 -0.025 0.000 0.998 119 Y HN -0.118 nan 8.280 nan 0.000 0.532 120 A N 0.478 123.442 122.820 0.241 0.000 1.958 120 A HA -0.318 4.003 4.320 0.001 0.000 0.221 120 A C 2.174 179.814 177.584 0.094 0.000 1.178 120 A CA 1.882 54.021 52.037 0.170 0.000 0.642 120 A CB -0.686 18.386 19.000 0.120 0.000 0.816 120 A HN 0.426 nan 8.150 nan 0.000 0.453 121 Q N -1.172 118.639 119.800 0.019 0.000 2.197 121 Q HA -0.222 4.118 4.340 0.001 0.000 0.211 121 Q C 1.314 177.056 176.000 -0.431 0.000 0.993 121 Q CA 2.098 57.769 55.803 -0.220 0.000 0.883 121 Q CB -0.271 28.307 28.738 -0.267 0.000 0.916 121 Q HN 0.954 nan 8.270 nan 0.000 0.418 122 H N -3.925 115.224 119.070 0.132 0.000 3.794 122 H HA 0.085 4.642 4.556 0.000 0.000 0.258 122 H C -0.008 175.282 175.328 -0.064 0.000 1.120 122 H CA -0.154 55.905 56.048 0.018 0.000 1.166 122 H CB 0.209 29.938 29.762 -0.056 0.000 1.517 122 H HN 0.130 nan 8.280 nan 0.000 0.615 123 Y N 3.363 123.698 120.300 0.059 0.000 3.028 123 Y HA 0.059 4.610 4.550 0.000 0.000 0.381 123 Y C 0.598 176.466 175.900 -0.053 0.000 1.139 123 Y CA 0.041 58.094 58.100 -0.079 0.000 2.013 123 Y CB -0.074 38.239 38.460 -0.245 0.000 2.146 123 Y HN 0.031 nan 8.280 nan 0.000 0.412 124 Q N 0.814 120.650 119.800 0.060 0.000 2.819 124 Q HA 0.175 4.515 4.340 0.001 0.000 0.392 124 Q C 1.083 177.184 176.000 0.168 0.000 1.088 124 Q CA -0.076 55.808 55.803 0.136 0.000 1.062 124 Q CB 0.456 29.280 28.738 0.143 0.000 1.369 124 Q HN 0.588 nan 8.270 nan 0.000 0.434 125 M N -0.929 118.744 119.600 0.122 0.000 2.319 125 M HA -0.106 4.375 4.480 0.001 0.000 0.265 125 M C 1.600 178.092 176.300 0.319 0.000 1.068 125 M CA 1.054 56.455 55.300 0.169 0.000 1.118 125 M CB -0.630 31.964 32.600 -0.010 0.000 1.395 125 M HN 0.418 nan 8.290 nan 0.000 0.435 126 Y N 1.733 122.176 120.300 0.239 0.000 2.109 126 Y HA -0.238 4.312 4.550 0.001 0.000 0.285 126 Y C 1.936 178.002 175.900 0.277 0.000 1.131 126 Y CA 1.856 60.147 58.100 0.319 0.000 1.121 126 Y CB -0.122 38.580 38.460 0.403 0.000 0.987 126 Y HN 0.215 nan 8.280 nan 0.000 0.495 127 D N -1.029 119.652 120.400 0.468 0.000 2.263 127 D HA -0.200 4.440 4.640 0.001 0.000 0.208 127 D C 1.709 178.111 176.300 0.170 0.000 0.971 127 D CA 1.108 55.293 54.000 0.308 0.000 0.867 127 D CB -0.473 40.493 40.800 0.276 0.000 0.929 127 D HN 0.492 nan 8.370 nan 0.000 0.492 128 Y N 0.697 121.046 120.300 0.081 0.000 2.220 128 Y HA -0.108 4.442 4.550 0.001 0.000 0.291 128 Y C 1.993 177.879 175.900 -0.024 0.000 1.129 128 Y CA 1.017 59.140 58.100 0.039 0.000 1.161 128 Y CB -0.185 38.297 38.460 0.037 0.000 0.997 128 Y HN -0.169 nan 8.280 nan 0.000 0.522 129 I N -0.347 120.091 120.570 -0.218 0.000 2.277 129 I HA -0.237 3.934 4.170 0.001 0.000 0.243 129 I C 2.031 177.830 176.117 -0.529 0.000 1.094 129 I CA 1.416 62.452 61.300 -0.442 0.000 1.393 129 I CB -0.579 37.137 38.000 -0.473 0.000 1.078 129 I HN 0.246 nan 8.210 nan 0.000 0.417 130 H N -0.024 118.878 119.070 -0.279 0.000 2.539 130 H HA 0.183 4.739 4.556 0.001 0.000 0.267 130 H C 1.401 176.611 175.328 -0.196 0.000 0.982 130 H CA 0.556 56.444 56.048 -0.266 0.000 1.146 130 H CB 0.436 29.998 29.762 -0.334 0.000 1.382 130 H HN 0.383 nan 8.280 nan 0.000 0.577 131 K N -0.085 120.271 120.400 -0.074 0.000 2.641 131 K HA 0.040 4.360 4.320 0.001 0.000 0.222 131 K C 1.819 178.374 176.600 -0.074 0.000 1.474 131 K CA -0.012 56.252 56.287 -0.039 0.000 0.873 131 K CB 0.849 33.374 32.500 0.041 0.000 1.817 131 K HN -0.025 nan 8.250 nan 0.000 0.419 132 E N 1.536 121.692 120.200 -0.073 0.000 2.031 132 E HA -0.201 4.149 4.350 0.001 0.000 0.193 132 E C 2.040 178.549 176.600 -0.152 0.000 0.994 132 E CA 1.151 57.514 56.400 -0.061 0.000 0.800 132 E CB 0.042 29.763 29.700 0.034 0.000 0.752 132 E HN 0.091 nan 8.360 nan 0.000 0.447 133 L N 1.202 122.206 121.223 -0.365 0.000 1.990 133 L HA -0.130 4.211 4.340 0.001 0.000 0.213 133 L C -1.034 175.680 176.870 -0.260 0.000 1.072 133 L CA 2.147 56.737 54.840 -0.417 0.000 0.755 133 L CB -1.169 40.486 42.059 -0.673 0.000 0.889 133 L HN 0.138 nan 8.230 nan 0.000 0.432 134 P HA -0.196 nan 4.420 nan 0.000 0.214 134 P C 1.523 178.782 177.300 -0.068 0.000 1.163 134 P CA 1.593 64.642 63.100 -0.086 0.000 0.883 134 P CB -0.142 31.482 31.700 -0.126 0.000 0.788 135 Q N -1.231 118.535 119.800 -0.058 0.000 2.124 135 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 135 Q C 2.128 178.103 176.000 -0.042 0.000 0.977 135 Q CA 1.591 57.384 55.803 -0.016 0.000 0.850 135 Q CB -1.105 27.629 28.738 -0.006 0.000 0.901 135 Q HN 0.267 nan 8.270 nan 0.000 0.429 136 T N 1.673 116.172 114.554 -0.091 0.000 2.746 136 T HA -0.077 4.273 4.350 0.001 0.000 0.267 136 T C 1.959 176.557 174.700 -0.170 0.000 1.039 136 T CA 0.761 62.801 62.100 -0.101 0.000 1.142 136 T CB -0.119 68.679 68.868 -0.117 0.000 0.866 136 T HN 0.166 nan 8.240 nan 0.000 0.444 137 L N 0.617 121.654 121.223 -0.311 0.000 2.093 137 L HA -0.070 4.270 4.340 0.001 0.000 0.208 137 L C 2.407 179.129 176.870 -0.246 0.000 1.085 137 L CA 1.390 55.942 54.840 -0.480 0.000 0.755 137 L CB -0.395 41.011 42.059 -1.088 0.000 0.904 137 L HN 0.272 nan 8.230 nan 0.000 0.435 138 D N -0.905 119.456 120.400 -0.064 0.000 2.269 138 D HA -0.124 4.516 4.640 0.001 0.000 0.208 138 D C 1.924 178.352 176.300 0.213 0.000 0.963 138 D CA 0.806 55.019 54.000 0.355 0.000 0.864 138 D CB 0.306 41.329 40.800 0.371 0.000 0.936 138 D HN 0.099 nan 8.370 nan 0.000 0.505 139 S N -1.747 114.008 115.700 0.092 0.000 2.503 139 S HA -0.006 4.464 4.470 0.001 0.000 0.217 139 S C 1.330 175.946 174.600 0.026 0.000 0.999 139 S CA 0.050 58.285 58.200 0.059 0.000 0.914 139 S CB -0.073 63.147 63.200 0.034 0.000 0.782 139 S HN 0.428 nan 8.310 nan 0.000 0.520 140 H N -0.019 118.971 119.070 -0.134 0.000 2.520 140 H HA 0.301 4.857 4.556 0.001 0.000 0.279 140 H C 0.887 175.989 175.328 -0.376 0.000 0.990 140 H CA 0.953 56.807 56.048 -0.323 0.000 1.288 140 H CB 0.065 29.489 29.762 -0.563 0.000 1.446 140 H HN 0.382 nan 8.280 nan 0.000 0.538 141 F N -0.496 119.528 119.950 0.124 0.000 2.704 141 F HA 0.276 4.804 4.527 0.001 0.000 0.304 141 F C 0.400 176.283 175.800 0.139 0.000 1.094 141 F CA -0.405 57.682 58.000 0.146 0.000 1.275 141 F CB 0.510 39.695 39.000 0.309 0.000 1.073 141 F HN 0.035 nan 8.300 nan 0.000 0.586 149 L N 2.040 123.236 121.223 -0.046 0.000 2.334 149 L HA 0.448 4.788 4.340 0.001 0.000 0.273 149 L C -0.831 175.801 176.870 -0.397 0.000 1.013 149 L CA -0.761 53.907 54.840 -0.286 0.000 0.816 149 L CB 1.672 43.458 42.059 -0.455 0.000 1.278 149 L HN 0.186 nan 8.230 nan 0.000 0.431 150 D N 0.673 120.769 120.400 -0.506 0.000 2.454 150 D HA 0.312 4.953 4.640 0.001 0.000 0.247 150 D C -0.238 175.855 176.300 -0.345 0.000 1.129 150 D CA -0.286 53.519 54.000 -0.325 0.000 0.877 150 D CB 0.694 41.410 40.800 -0.141 0.000 1.082 150 D HN 0.247 nan 8.370 nan 0.000 0.537 151 F N 2.210 122.233 119.950 0.122 0.000 2.727 151 F HA 0.272 4.799 4.527 0.001 0.000 0.302 151 F C 1.475 177.383 175.800 0.180 0.000 1.097 151 F CA -0.111 58.039 58.000 0.251 0.000 1.330 151 F CB 0.272 39.452 39.000 0.301 0.000 1.084 151 F HN 0.265 nan 8.300 nan 0.000 0.578 152 L N -1.634 119.714 121.223 0.208 0.000 2.547 152 L HA 0.141 4.481 4.340 0.001 0.000 0.218 152 L C 1.729 178.604 176.870 0.009 0.000 1.048 152 L CA 0.275 55.167 54.840 0.087 0.000 0.859 152 L CB -0.067 42.038 42.059 0.076 0.000 1.128 152 L HN -0.042 nan 8.230 nan 0.000 0.483 153 D N 0.673 121.080 120.400 0.012 0.000 2.397 153 D HA -0.023 4.617 4.640 0.001 0.000 0.262 153 D C 0.404 176.699 176.300 -0.009 0.000 1.323 153 D CA 0.450 54.440 54.000 -0.017 0.000 0.999 153 D CB 0.101 40.890 40.800 -0.019 0.000 0.971 153 D HN 0.134 nan 8.370 nan 0.000 0.338 154 N N 1.281 119.981 118.700 -0.001 0.000 2.415 154 N HA 0.201 4.941 4.740 0.001 0.000 0.246 154 N C -0.486 175.053 175.510 0.048 0.000 1.078 154 N CA -0.277 52.783 53.050 0.016 0.000 0.942 154 N CB 1.379 39.864 38.487 -0.003 0.000 1.140 154 N HN 0.036 nan 8.380 nan 0.000 0.501 155 V N -1.537 118.446 119.914 0.116 0.000 3.087 155 V HA 0.957 5.078 4.120 0.001 0.000 0.306 155 V C -0.370 175.880 176.094 0.260 0.000 1.187 155 V CA -1.289 61.131 62.300 0.201 0.000 0.999 155 V CB 1.075 33.137 31.823 0.399 0.000 1.049 155 V HN 0.844 nan 8.190 nan 0.000 0.431 156 A N 2.993 125.874 122.820 0.101 0.000 2.322 156 A HA 0.980 5.300 4.320 0.001 0.000 0.327 156 A C -0.838 176.655 177.584 -0.152 0.000 1.134 156 A CA -0.863 51.130 52.037 -0.072 0.000 0.831 156 A CB 1.612 20.333 19.000 -0.465 0.000 1.288 156 A HN 1.396 nan 8.150 nan 0.000 0.472 157 I N 0.459 120.835 120.570 -0.323 0.000 2.582 157 I HA 0.626 4.796 4.170 0.001 0.000 0.292 157 I C -0.890 175.062 176.117 -0.274 0.000 1.066 157 I CA 0.070 61.131 61.300 -0.398 0.000 1.053 157 I CB 2.267 39.758 38.000 -0.850 0.000 1.241 157 I HN 0.731 nan 8.210 nan 0.000 0.421 158 T N 4.097 118.537 114.554 -0.191 0.000 2.864 158 T HA 0.868 5.218 4.350 0.001 0.000 0.299 158 T C -0.553 174.052 174.700 -0.158 0.000 1.166 158 T CA -0.823 61.278 62.100 0.003 0.000 1.007 158 T CB 1.960 71.034 68.868 0.344 0.000 1.219 158 T HN 0.881 nan 8.240 nan 0.000 0.506 159 G N -0.057 108.699 108.800 -0.074 0.000 2.576 159 G HA2 0.540 4.501 3.960 0.001 0.000 0.290 159 G HA3 0.540 4.501 3.960 0.001 0.000 0.290 159 G C -2.285 172.654 174.900 0.065 0.000 1.442 159 G CA -0.715 44.209 45.100 -0.293 0.000 0.792 159 G HN 0.903 nan 8.290 nan 0.000 0.491 160 H N -0.016 118.986 119.070 -0.113 0.000 2.489 160 H HA 0.695 5.252 4.556 0.001 0.000 0.343 160 H C 0.976 176.382 175.328 0.131 0.000 1.086 160 H CA 1.009 57.106 56.048 0.083 0.000 1.198 160 H CB 1.685 31.461 29.762 0.024 0.000 1.490 160 H HN 1.024 nan 8.280 nan 0.000 0.504 161 S N 3.228 118.795 115.700 -0.222 0.000 4.157 161 S HA -0.434 4.036 4.470 0.001 0.000 0.539 161 S C 1.848 176.500 174.600 0.087 0.000 1.854 161 S CA 2.393 60.573 58.200 -0.034 0.000 4.235 161 S CB -1.434 61.714 63.200 -0.088 0.000 0.383 161 S HN 0.885 nan 8.310 nan 0.000 0.457 162 M N 1.246 120.854 119.600 0.014 0.000 2.159 162 M HA 0.035 4.515 4.480 0.001 0.000 0.263 162 M C 1.953 178.354 176.300 0.169 0.000 1.063 162 M CA 2.444 57.707 55.300 -0.061 0.000 1.110 162 M CB -0.818 31.557 32.600 -0.375 0.000 1.374 162 M HN 0.607 nan 8.290 nan 0.000 0.411 163 G N -0.908 107.965 108.800 0.122 0.000 2.421 163 G HA2 -0.084 3.876 3.960 0.001 0.000 0.217 163 G HA3 -0.084 3.876 3.960 0.001 0.000 0.217 163 G C 1.388 176.220 174.900 -0.114 0.000 1.143 163 G CA 0.661 45.728 45.100 -0.054 0.000 0.784 163 G HN 0.611 nan 8.290 nan 0.000 0.541 164 G N 0.112 108.926 108.800 0.023 0.000 2.408 164 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 164 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 164 G C 1.603 176.537 174.900 0.056 0.000 1.150 164 G CA 1.191 46.328 45.100 0.062 0.000 0.776 164 G HN 0.497 nan 8.290 nan 0.000 0.542 165 Y N 1.663 121.991 120.300 0.046 0.000 2.163 165 Y HA 0.089 4.639 4.550 0.001 0.000 0.288 165 Y C 2.551 178.507 175.900 0.094 0.000 1.136 165 Y CA 1.343 59.498 58.100 0.091 0.000 1.147 165 Y CB -0.663 37.873 38.460 0.127 0.000 0.987 165 Y HN 0.045 nan 8.280 nan 0.000 0.509 166 G N -0.259 108.214 108.800 -0.546 0.000 2.708 166 G HA2 0.035 3.996 3.960 0.001 0.000 0.210 166 G HA3 0.035 3.996 3.960 0.001 0.000 0.210 166 G C 1.435 176.075 174.900 -0.434 0.000 1.141 166 G CA 0.642 45.359 45.100 -0.639 0.000 0.788 166 G HN 0.670 nan 8.290 nan 0.000 0.531 167 A N 0.633 123.263 122.820 -0.318 0.000 1.887 167 A HA 0.317 4.637 4.320 0.001 0.000 0.210 167 A C 2.177 179.689 177.584 -0.120 0.000 1.221 167 A CA 0.384 52.282 52.037 -0.231 0.000 0.635 167 A CB -0.119 18.773 19.000 -0.180 0.000 0.881 167 A HN 0.257 nan 8.150 nan 0.000 0.456 168 I N -0.376 120.143 120.570 -0.084 0.000 2.454 168 I HA -0.258 3.912 4.170 0.001 0.000 0.254 168 I C 2.563 178.709 176.117 0.048 0.000 1.156 168 I CA 0.853 62.158 61.300 0.009 0.000 1.433 168 I CB -0.278 37.730 38.000 0.015 0.000 1.082 168 I HN 0.562 nan 8.210 nan 0.000 0.432 169 C N 0.976 120.241 119.300 -0.059 0.000 2.518 169 C HA 0.038 4.498 4.460 0.001 0.000 0.279 169 C C 2.879 177.945 174.990 0.126 0.000 1.279 169 C CA 1.044 60.074 59.018 0.019 0.000 1.703 169 C CB -1.315 26.349 27.740 -0.127 0.000 2.072 169 C HN 0.576 nan 8.230 nan 0.000 0.487 170 G N -1.895 106.973 108.800 0.115 0.000 2.708 170 G HA2 -0.117 3.843 3.960 0.001 0.000 0.210 170 G HA3 -0.117 3.843 3.960 0.001 0.000 0.210 170 G C 1.209 176.205 174.900 0.160 0.000 1.141 170 G CA 0.931 46.031 45.100 0.001 0.000 0.788 170 G HN 0.740 nan 8.290 nan 0.000 0.531 171 Y N 0.429 120.781 120.300 0.086 0.000 2.301 171 Y HA 0.283 4.833 4.550 0.001 0.000 0.295 171 Y C 2.339 178.374 175.900 0.226 0.000 1.126 171 Y CA 0.504 58.735 58.100 0.219 0.000 1.154 171 Y CB -0.109 38.431 38.460 0.132 0.000 1.075 171 Y HN 0.056 nan 8.280 nan 0.000 0.534 172 L N 0.277 121.515 121.223 0.024 0.000 2.056 172 L HA -0.188 4.152 4.340 0.001 0.000 0.207 172 L C 2.470 179.333 176.870 -0.012 0.000 1.078 172 L CA 1.189 55.945 54.840 -0.140 0.000 0.749 172 L CB -0.519 41.441 42.059 -0.165 0.000 0.901 172 L HN 0.099 nan 8.230 nan 0.000 0.433 173 K N 0.322 120.748 120.400 0.043 0.000 1.991 173 K HA -0.118 4.202 4.320 0.001 0.000 0.212 173 K C 1.770 178.399 176.600 0.049 0.000 1.049 173 K CA 1.666 57.986 56.287 0.056 0.000 0.932 173 K CB -0.857 31.712 32.500 0.114 0.000 0.717 173 K HN 0.357 nan 8.250 nan 0.000 0.441 174 G N -0.103 108.717 108.800 0.033 0.000 3.327 174 G HA2 -0.125 3.835 3.960 0.001 0.000 0.240 174 G HA3 -0.125 3.835 3.960 0.001 0.000 0.240 174 G C 1.036 175.934 174.900 -0.004 0.000 1.222 174 G CA -0.291 44.803 45.100 -0.010 0.000 0.871 174 G HN 0.189 nan 8.290 nan 0.000 0.525 175 Y N 1.701 121.931 120.300 -0.116 0.000 2.145 175 Y HA -0.181 4.370 4.550 0.001 0.000 0.286 175 Y C 2.877 178.742 175.900 -0.057 0.000 1.145 175 Y CA 1.913 59.932 58.100 -0.134 0.000 1.148 175 Y CB -0.114 38.291 38.460 -0.091 0.000 0.981 175 Y HN 0.269 nan 8.280 nan 0.000 0.507 176 S N -0.529 115.184 115.700 0.020 0.000 2.387 176 S HA -0.194 4.277 4.470 0.001 0.000 0.230 176 S C 1.942 176.464 174.600 -0.130 0.000 1.035 176 S CA 1.320 59.487 58.200 -0.055 0.000 1.014 176 S CB -0.929 62.280 63.200 0.014 0.000 0.836 176 S HN 0.657 nan 8.310 nan 0.000 0.466 177 G N 0.292 109.025 108.800 -0.112 0.000 3.141 177 G HA2 0.124 4.084 3.960 0.001 0.000 0.218 177 G HA3 0.124 4.084 3.960 0.001 0.000 0.218 177 G C -0.019 174.789 174.900 -0.153 0.000 1.170 177 G CA -0.409 44.621 45.100 -0.118 0.000 0.769 177 G HN 0.199 nan 8.290 nan 0.000 0.546 178 K N -0.274 119.998 120.400 -0.213 0.000 3.148 178 K HA -0.212 4.108 4.320 0.001 0.000 0.267 178 K C 1.498 178.011 176.600 -0.144 0.000 0.996 178 K CA 0.739 56.908 56.287 -0.197 0.000 0.737 178 K CB -0.984 31.411 32.500 -0.176 0.000 1.308 178 K HN 0.478 nan 8.250 nan 0.000 0.470 179 R N 0.156 120.550 120.500 -0.175 0.000 2.120 179 R HA -0.044 4.296 4.340 0.001 0.000 0.234 179 R C 0.243 176.248 176.300 -0.492 0.000 1.123 179 R CA 1.771 57.659 56.100 -0.353 0.000 0.975 179 R CB 0.163 30.209 30.300 -0.424 0.000 0.866 179 R HN 0.406 nan 8.270 nan 0.000 0.446 180 Y N -0.505 119.857 120.300 0.102 0.000 2.373 180 Y HA 0.323 4.873 4.550 0.001 0.000 0.336 180 Y C 0.626 176.690 175.900 0.272 0.000 0.979 180 Y CA -1.072 57.148 58.100 0.199 0.000 1.080 180 Y CB 2.311 40.960 38.460 0.316 0.000 1.190 180 Y HN -0.212 nan 8.280 nan 0.000 0.446 181 K N 1.106 121.697 120.400 0.317 0.000 2.217 181 K HA 0.016 4.336 4.320 0.001 0.000 0.202 181 K C 0.127 176.883 176.600 0.260 0.000 1.051 181 K CA 0.921 57.345 56.287 0.229 0.000 0.952 181 K CB 0.160 32.726 32.500 0.110 0.000 0.736 181 K HN 0.631 nan 8.250 nan 0.000 0.453 182 S N -0.933 114.924 115.700 0.261 0.000 2.618 182 S HA 0.531 5.001 4.470 0.001 0.000 0.277 182 S C -1.094 173.566 174.600 0.099 0.000 1.138 182 S CA -1.175 57.149 58.200 0.207 0.000 0.844 182 S CB 2.285 65.650 63.200 0.275 0.000 1.127 182 S HN 0.218 nan 8.310 nan 0.000 0.474 183 C N 1.996 121.349 119.300 0.089 0.000 2.871 183 C HA 0.855 5.315 4.460 0.001 0.000 0.378 183 C C -0.747 174.241 174.990 -0.003 0.000 1.052 183 C CA 0.442 59.364 59.018 -0.159 0.000 1.250 183 C CB 0.403 27.510 27.740 -1.056 0.000 1.689 183 C HN 1.537 nan 8.230 nan 0.000 0.506 184 S N 4.024 119.747 115.700 0.038 0.000 2.651 184 S HA 0.994 5.465 4.470 0.001 0.000 0.279 184 S C -0.771 173.823 174.600 -0.010 0.000 1.148 184 S CA -0.040 58.067 58.200 -0.155 0.000 0.837 184 S CB 1.795 64.737 63.200 -0.430 0.000 1.138 184 S HN 2.403 nan 8.310 nan 0.000 0.478 185 A N 0.555 123.349 122.820 -0.043 0.000 2.589 185 A HA 0.750 5.070 4.320 0.001 0.000 0.296 185 A C -1.905 175.639 177.584 -0.067 0.000 1.062 185 A CA -0.776 51.277 52.037 0.027 0.000 0.686 185 A CB 0.804 19.831 19.000 0.045 0.000 1.282 185 A HN 0.709 nan 8.150 nan 0.000 0.404 186 F N 1.338 121.411 119.950 0.206 0.000 2.411 186 F HA 0.580 5.108 4.527 0.001 0.000 0.352 186 F C 1.154 177.160 175.800 0.344 0.000 1.123 186 F CA 0.274 58.444 58.000 0.283 0.000 1.044 186 F CB 1.781 40.901 39.000 0.200 0.000 1.135 186 F HN 1.276 nan 8.300 nan 0.000 0.461 187 A N 3.253 126.354 122.820 0.469 0.000 2.364 187 A HA -0.179 4.142 4.320 0.001 0.000 0.288 187 A C -2.419 175.337 177.584 0.288 0.000 1.433 187 A CA -0.242 51.994 52.037 0.331 0.000 0.757 187 A CB -1.986 17.221 19.000 0.345 0.000 1.098 187 A HN 0.384 nan 8.150 nan 0.000 0.380 188 P HA 0.391 nan 4.420 nan 0.000 0.274 188 P C -0.027 177.405 177.300 0.221 0.000 1.246 188 P CA -0.308 62.918 63.100 0.210 0.000 0.795 188 P CB 0.688 32.488 31.700 0.167 0.000 1.006 189 I N 1.776 122.502 120.570 0.258 0.000 2.268 189 I HA 0.043 4.213 4.170 0.001 0.000 0.290 189 I C 1.711 177.976 176.117 0.247 0.000 1.125 189 I CA -0.401 61.038 61.300 0.230 0.000 1.236 189 I CB 0.567 38.715 38.000 0.246 0.000 1.469 189 I HN 0.065 nan 8.210 nan 0.000 0.512 190 V N 4.330 124.355 119.914 0.185 0.000 2.759 190 V HA -0.137 3.984 4.120 0.001 0.000 0.256 190 V C 0.838 177.036 176.094 0.173 0.000 1.080 190 V CA 1.500 63.907 62.300 0.177 0.000 1.101 190 V CB -0.581 31.308 31.823 0.110 0.000 0.698 190 V HN 0.804 nan 8.190 nan 0.000 0.477 191 N N -0.596 118.182 118.700 0.130 0.000 2.716 191 N HA 0.208 4.948 4.740 0.001 0.000 0.245 191 N C -1.573 173.971 175.510 0.058 0.000 1.495 191 N CA -1.512 51.608 53.050 0.117 0.000 0.759 191 N CB 1.311 39.852 38.487 0.090 0.000 1.261 191 N HN -0.009 nan 8.380 nan 0.000 0.515 192 P HA -0.151 nan 4.420 nan 0.000 0.218 192 P C -0.093 177.114 177.300 -0.154 0.000 1.154 192 P CA 0.991 63.948 63.100 -0.238 0.000 0.872 192 P CB 0.128 31.409 31.700 -0.698 0.000 0.790 193 S N 1.054 116.808 115.700 0.090 0.000 2.533 193 S HA 0.140 4.610 4.470 0.001 0.000 0.282 193 S C 0.967 175.633 174.600 0.111 0.000 1.304 193 S CA -0.066 58.248 58.200 0.189 0.000 1.063 193 S CB -0.182 63.245 63.200 0.378 0.000 0.881 193 S HN 0.246 nan 8.310 nan 0.000 0.493 194 N N -0.551 118.203 118.700 0.089 0.000 2.968 194 N HA -0.139 4.601 4.740 0.001 0.000 0.199 194 N C -0.977 174.519 175.510 -0.024 0.000 0.935 194 N CA 0.549 53.624 53.050 0.041 0.000 1.036 194 N CB -0.756 37.758 38.487 0.045 0.000 1.008 194 N HN 0.393 nan 8.380 nan 0.000 0.568 195 V N 1.376 121.257 119.914 -0.055 0.000 2.588 195 V HA 0.277 4.398 4.120 0.001 0.000 0.304 195 V C -1.511 174.519 176.094 -0.107 0.000 1.042 195 V CA -1.225 61.014 62.300 -0.102 0.000 0.877 195 V CB 2.355 34.127 31.823 -0.086 0.000 0.996 195 V HN -0.220 nan 8.190 nan 0.000 0.425 196 P HA -0.161 nan 4.420 nan 0.000 0.215 196 P C 1.179 178.491 177.300 0.021 0.000 1.163 196 P CA 1.734 64.810 63.100 -0.039 0.000 0.894 196 P CB 0.067 31.773 31.700 0.009 0.000 0.791 197 W N -0.377 120.884 121.300 -0.065 0.000 2.355 197 W HA 0.004 4.664 4.660 0.001 0.000 0.309 197 W C 2.665 178.800 176.519 -0.640 0.000 1.206 197 W CA 1.550 58.761 57.345 -0.224 0.000 1.284 197 W CB -2.202 27.270 29.460 0.020 0.000 1.145 197 W HN 0.009 nan 8.180 nan 0.000 0.502 198 G N -0.368 108.208 108.800 -0.373 0.000 2.402 198 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 198 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 198 G C 1.471 175.788 174.900 -0.972 0.000 1.162 198 G CA 1.020 45.551 45.100 -0.948 0.000 0.777 198 G HN 0.303 nan 8.290 nan 0.000 0.539 199 Q N -0.120 119.353 119.800 -0.545 0.000 2.135 199 Q HA -0.090 4.250 4.340 0.001 0.000 0.204 199 Q C 2.433 178.209 176.000 -0.373 0.000 0.981 199 Q CA 1.772 57.339 55.803 -0.394 0.000 0.856 199 Q CB -0.104 28.547 28.738 -0.145 0.000 0.902 199 Q HN 0.539 nan 8.270 nan 0.000 0.425 200 K N -0.966 119.183 120.400 -0.419 0.000 2.076 200 K HA -0.041 4.280 4.320 0.001 0.000 0.204 200 K C 1.856 178.062 176.600 -0.655 0.000 1.051 200 K CA 0.975 56.967 56.287 -0.492 0.000 0.949 200 K CB -0.116 32.101 32.500 -0.471 0.000 0.726 200 K HN 0.217 nan 8.250 nan 0.000 0.443 201 A N 0.233 122.622 122.820 -0.718 0.000 2.015 201 A HA -0.049 4.271 4.320 0.001 0.000 0.219 201 A C 1.866 179.249 177.584 -0.335 0.000 1.163 201 A CA 0.888 52.555 52.037 -0.618 0.000 0.646 201 A CB -0.617 17.768 19.000 -1.025 0.000 0.806 201 A HN 0.387 nan 8.150 nan 0.000 0.448 202 F N -0.301 119.296 119.950 -0.588 0.000 2.293 202 F HA -0.065 4.462 4.527 0.000 0.000 0.297 202 F C 2.335 178.019 175.800 -0.193 0.000 1.089 202 F CA 0.849 58.455 58.000 -0.658 0.000 1.377 202 F CB 0.142 38.127 39.000 -1.692 0.000 1.051 202 F HN 0.183 nan 8.300 nan 0.000 0.511 203 K N -0.255 120.172 120.400 0.046 0.000 2.211 203 K HA 0.030 4.350 4.320 0.001 0.000 0.201 203 K C 2.226 178.820 176.600 -0.011 0.000 1.052 203 K CA 0.901 57.288 56.287 0.166 0.000 0.973 203 K CB -0.313 32.245 32.500 0.096 0.000 0.766 203 K HN 0.201 nan 8.250 nan 0.000 0.466 204 G N -0.132 108.501 108.800 -0.278 0.000 2.426 204 G HA2 -0.158 3.803 3.960 0.001 0.000 0.214 204 G HA3 -0.158 3.803 3.960 0.001 0.000 0.214 204 G C 1.182 176.042 174.900 -0.068 0.000 1.156 204 G CA 0.386 45.273 45.100 -0.355 0.000 0.802 204 G HN 0.240 nan 8.290 nan 0.000 0.534 205 Y N -0.188 120.161 120.300 0.081 0.000 2.436 205 Y HA 0.402 4.952 4.550 0.000 0.000 0.288 205 Y C 1.214 177.215 175.900 0.168 0.000 1.112 205 Y CA -0.456 57.693 58.100 0.082 0.000 1.220 205 Y CB 0.313 38.789 38.460 0.026 0.000 1.073 205 Y HN -0.052 nan 8.280 nan 0.000 0.552 206 L N -1.286 120.139 121.223 0.336 0.000 2.304 206 L HA 0.569 4.909 4.340 0.001 0.000 0.268 206 L C 0.887 177.947 176.870 0.316 0.000 1.010 206 L CA -0.976 54.056 54.840 0.320 0.000 0.813 206 L CB 0.810 43.070 42.059 0.335 0.000 1.315 206 L HN -0.002 nan 8.230 nan 0.000 0.445 207 G N -0.570 108.391 108.800 0.268 0.000 2.468 207 G HA2 0.353 4.313 3.960 0.001 0.000 0.264 207 G HA3 0.353 4.313 3.960 0.001 0.000 0.264 207 G C -0.456 174.554 174.900 0.183 0.000 1.460 207 G CA -0.179 45.034 45.100 0.188 0.000 1.060 207 G HN 0.799 nan 8.290 nan 0.000 0.543 214 E N 1.619 121.869 120.200 0.084 0.000 2.023 214 E HA 0.051 4.402 4.350 0.001 0.000 0.196 214 E C 1.600 178.230 176.600 0.050 0.000 1.003 214 E CA 1.770 58.204 56.400 0.057 0.000 0.809 214 E CB -0.730 28.976 29.700 0.010 0.000 0.755 214 E HN 0.108 nan 8.360 nan 0.000 0.449 215 A N -1.121 121.685 122.820 -0.023 0.000 2.267 215 A HA 0.301 4.621 4.320 0.001 0.000 0.271 215 A C -0.270 177.388 177.584 0.123 0.000 1.131 215 A CA 0.235 52.224 52.037 -0.079 0.000 0.818 215 A CB -0.268 18.523 19.000 -0.348 0.000 1.118 215 A HN 0.525 nan 8.150 nan 0.000 0.501 216 Y N -2.214 118.200 120.300 0.190 0.000 4.753 216 Y HA -0.205 4.346 4.550 0.001 0.000 0.232 216 Y C 0.228 176.484 175.900 0.594 0.000 1.029 216 Y CA 0.845 59.198 58.100 0.422 0.000 1.996 216 Y CB -0.872 37.850 38.460 0.437 0.000 1.602 216 Y HN 0.682 nan 8.280 nan 0.000 0.621 217 D N -0.620 120.087 120.400 0.511 0.000 2.402 217 D HA 0.243 4.884 4.640 0.001 0.000 0.252 217 D C -2.004 174.458 176.300 0.270 0.000 1.294 217 D CA -1.914 52.346 54.000 0.434 0.000 0.948 217 D CB 1.625 42.640 40.800 0.359 0.000 1.202 217 D HN -0.178 nan 8.370 nan 0.000 0.561 218 P HA -0.125 nan 4.420 nan 0.000 0.216 218 P C 1.333 178.664 177.300 0.052 0.000 1.154 218 P CA 0.995 64.165 63.100 0.117 0.000 0.865 218 P CB 0.356 32.136 31.700 0.134 0.000 0.789 219 C N -1.958 117.397 119.300 0.093 0.000 2.437 219 C HA 0.008 4.468 4.460 0.001 0.000 0.283 219 C C 2.579 177.600 174.990 0.052 0.000 1.424 219 C CA 0.544 59.598 59.018 0.060 0.000 1.782 219 C CB -1.771 26.015 27.740 0.078 0.000 1.833 219 C HN 0.238 nan 8.230 nan 0.000 0.532 220 L N -0.774 120.494 121.223 0.074 0.000 2.269 220 L HA 0.122 4.463 4.340 0.001 0.000 0.200 220 L C 2.250 179.135 176.870 0.026 0.000 1.069 220 L CA 0.820 55.697 54.840 0.062 0.000 0.804 220 L CB -0.403 41.712 42.059 0.094 0.000 0.987 220 L HN 0.256 nan 8.230 nan 0.000 0.468 221 L N -0.122 121.113 121.223 0.021 0.000 2.450 221 L HA -0.185 4.155 4.340 0.001 0.000 0.224 221 L C 2.180 178.988 176.870 -0.103 0.000 1.149 221 L CA 1.028 55.855 54.840 -0.022 0.000 0.816 221 L CB 0.056 42.111 42.059 -0.007 0.000 0.932 221 L HN 0.297 nan 8.230 nan 0.000 0.449 222 I N -1.171 119.309 120.570 -0.150 0.000 3.427 222 I HA -0.111 4.059 4.170 0.001 0.000 0.288 222 I C 2.081 178.126 176.117 -0.120 0.000 1.249 222 I CA 0.350 61.473 61.300 -0.296 0.000 1.421 222 I CB 0.029 37.787 38.000 -0.402 0.000 1.086 222 I HN 0.045 nan 8.210 nan 0.000 0.448 223 K N 0.934 121.315 120.400 -0.031 0.000 2.283 223 K HA 0.008 4.328 4.320 0.001 0.000 0.202 223 K C 0.796 177.429 176.600 0.055 0.000 1.048 223 K CA 0.838 57.143 56.287 0.029 0.000 0.948 223 K CB -0.244 32.273 32.500 0.029 0.000 0.742 223 K HN 0.452 nan 8.250 nan 0.000 0.458 224 N N 0.124 118.848 118.700 0.039 0.000 2.187 224 N HA 0.143 4.883 4.740 0.001 0.000 0.212 224 N C 0.146 175.711 175.510 0.092 0.000 1.152 224 N CA 0.026 53.112 53.050 0.059 0.000 0.872 224 N CB 1.248 39.757 38.487 0.037 0.000 1.025 224 N HN 0.097 nan 8.380 nan 0.000 0.514 225 I N 1.285 121.929 120.570 0.123 0.000 2.392 225 I HA 0.233 4.404 4.170 0.001 0.000 0.295 225 I C 0.292 176.660 176.117 0.418 0.000 0.985 225 I CA -0.809 60.629 61.300 0.230 0.000 1.221 225 I CB 1.487 39.589 38.000 0.170 0.000 1.366 225 I HN -0.377 nan 8.210 nan 0.000 0.467 226 R N 3.969 124.665 120.500 0.328 0.000 2.248 226 R HA 0.124 4.464 4.340 0.001 0.000 0.337 226 R C -0.379 176.052 176.300 0.218 0.000 1.085 226 R CA -0.297 55.942 56.100 0.232 0.000 0.934 226 R CB -0.411 29.966 30.300 0.128 0.000 1.034 226 R HN 0.370 nan 8.270 nan 0.000 0.465 227 H N 1.744 120.677 119.070 -0.228 0.000 2.815 227 H HA 0.262 4.819 4.556 0.001 0.000 0.350 227 H C -0.765 174.319 175.328 -0.407 0.000 1.080 227 H CA 0.070 55.633 56.048 -0.808 0.000 1.433 227 H CB 0.648 29.571 29.762 -1.398 0.000 1.432 227 H HN 0.220 nan 8.280 nan 0.000 0.592 228 V N 6.165 125.578 119.914 -0.836 0.000 2.540 228 V HA 0.448 4.568 4.120 0.001 0.000 0.302 228 V C 1.165 176.774 176.094 -0.808 0.000 1.035 228 V CA 0.188 62.100 62.300 -0.646 0.000 0.873 228 V CB 0.934 32.586 31.823 -0.285 0.000 0.992 228 V HN 1.250 nan 8.190 nan 0.000 0.428 229 G N 4.299 112.740 108.800 -0.599 0.000 2.660 229 G HA2 -0.315 3.645 3.960 0.001 0.000 0.321 229 G HA3 -0.315 3.645 3.960 0.001 0.000 0.321 229 G C 0.593 175.313 174.900 -0.300 0.000 1.246 229 G CA 0.857 45.735 45.100 -0.370 0.000 1.000 229 G HN 0.661 nan 8.290 nan 0.000 0.550 230 D N 1.715 122.073 120.400 -0.070 0.000 2.398 230 D HA 0.182 4.823 4.640 0.001 0.000 0.210 230 D C 0.092 176.552 176.300 0.267 0.000 1.094 230 D CA 0.030 54.136 54.000 0.178 0.000 0.839 230 D CB -0.135 40.740 40.800 0.125 0.000 0.963 230 D HN 0.314 nan 8.370 nan 0.000 0.506 231 D N 1.753 122.254 120.400 0.169 0.000 2.506 231 D HA 0.000 4.641 4.640 0.001 0.000 0.234 231 D C 0.985 177.564 176.300 0.464 0.000 1.143 231 D CA 0.802 54.984 54.000 0.303 0.000 0.871 231 D CB 0.711 41.700 40.800 0.315 0.000 1.190 231 D HN 0.257 nan 8.370 nan 0.000 0.459 232 R N 0.849 121.612 120.500 0.439 0.000 2.752 232 R HA 0.631 4.971 4.340 0.001 0.000 0.271 232 R C -1.244 175.318 176.300 0.437 0.000 1.026 232 R CA -0.896 55.473 56.100 0.448 0.000 0.901 232 R CB 0.856 31.370 30.300 0.357 0.000 1.243 232 R HN 0.278 nan 8.270 nan 0.000 0.463 233 I N 2.106 122.858 120.570 0.302 0.000 2.382 233 I HA 0.255 4.425 4.170 0.001 0.000 0.286 233 I C -0.698 175.357 176.117 -0.103 0.000 1.002 233 I CA -1.201 60.160 61.300 0.102 0.000 1.135 233 I CB 1.825 39.877 38.000 0.087 0.000 1.288 233 I HN 0.417 nan 8.210 nan 0.000 0.448 234 L N 8.833 129.794 121.223 -0.438 0.000 2.292 234 L HA 0.619 4.960 4.340 0.001 0.000 0.284 234 L C -0.806 175.742 176.870 -0.537 0.000 1.065 234 L CA 0.254 54.660 54.840 -0.722 0.000 0.806 234 L CB 0.649 41.719 42.059 -1.649 0.000 1.175 234 L HN 0.420 nan 8.230 nan 0.000 0.431 235 I N 4.630 124.964 120.570 -0.393 0.000 2.619 235 I HA 0.398 4.568 4.170 0.001 0.000 0.292 235 I C -0.947 174.978 176.117 -0.319 0.000 1.100 235 I CA -0.681 60.475 61.300 -0.240 0.000 1.043 235 I CB 1.905 39.825 38.000 -0.133 0.000 1.239 235 I HN 0.543 nan 8.210 nan 0.000 0.420 236 H N 4.355 123.363 119.070 -0.103 0.000 2.637 236 H HA 0.740 5.296 4.556 0.001 0.000 0.363 236 H C -1.366 174.076 175.328 0.190 0.000 1.131 236 H CA -0.610 55.387 56.048 -0.085 0.000 1.183 236 H CB 3.044 32.618 29.762 -0.312 0.000 1.637 236 H HN 0.315 nan 8.280 nan 0.000 0.531 237 V N 1.997 122.036 119.914 0.208 0.000 2.924 237 V HA 0.515 4.636 4.120 0.001 0.000 0.300 237 V C -0.470 175.559 176.094 -0.109 0.000 1.227 237 V CA -0.482 61.846 62.300 0.046 0.000 0.954 237 V CB 2.125 33.981 31.823 0.055 0.000 1.055 237 V HN 0.917 nan 8.190 nan 0.000 0.429 238 G N 2.795 111.365 108.800 -0.383 0.000 2.448 238 G HA2 0.459 4.419 3.960 0.001 0.000 0.285 238 G HA3 0.459 4.419 3.960 0.001 0.000 0.285 238 G C 0.258 175.138 174.900 -0.034 0.000 1.176 238 G CA 0.255 45.284 45.100 -0.119 0.000 0.852 238 G HN 1.015 nan 8.290 nan 0.000 0.530 239 D N -0.957 119.469 120.400 0.044 0.000 2.349 239 D HA 0.009 4.649 4.640 0.001 0.000 0.224 239 D C 1.449 177.745 176.300 -0.008 0.000 1.029 239 D CA 0.262 54.282 54.000 0.033 0.000 0.879 239 D CB 0.489 41.346 40.800 0.096 0.000 0.906 239 D HN 0.151 nan 8.370 nan 0.000 0.528 240 S N -0.380 115.296 115.700 -0.039 0.000 2.554 240 S HA 0.005 4.475 4.470 0.001 0.000 0.226 240 S C 0.162 174.712 174.600 -0.082 0.000 0.980 240 S CA -0.591 57.568 58.200 -0.069 0.000 0.939 240 S CB 0.049 63.190 63.200 -0.100 0.000 0.832 240 S HN 0.244 nan 8.310 nan 0.000 0.486 241 D N 3.070 123.424 120.400 -0.076 0.000 2.412 241 D HA 0.081 4.721 4.640 0.001 0.000 0.257 241 D C -1.775 174.417 176.300 -0.180 0.000 1.217 241 D CA -1.536 52.413 54.000 -0.084 0.000 0.897 241 D CB 1.294 42.090 40.800 -0.006 0.000 1.132 241 D HN 0.042 nan 8.370 nan 0.000 0.493 242 P HA -0.103 nan 4.420 nan 0.000 0.219 242 P C 0.695 177.705 177.300 -0.484 0.000 1.146 242 P CA 1.103 63.881 63.100 -0.535 0.000 0.808 242 P CB 0.008 31.211 31.700 -0.829 0.000 0.779 243 F N -2.566 117.368 119.950 -0.026 0.000 2.749 243 F HA 0.148 4.676 4.527 0.001 0.000 0.300 243 F C 2.004 177.758 175.800 -0.077 0.000 1.103 243 F CA -0.667 57.300 58.000 -0.053 0.000 1.342 243 F CB -0.613 38.309 39.000 -0.130 0.000 1.098 243 F HN -0.176 nan 8.300 nan 0.000 0.586 244 L N 1.330 122.592 121.223 0.065 0.000 1.957 244 L HA -0.286 4.054 4.340 0.001 0.000 0.228 244 L C 2.119 178.987 176.870 -0.004 0.000 1.086 244 L CA 2.161 57.024 54.840 0.039 0.000 0.796 244 L CB -0.832 41.232 42.059 0.008 0.000 0.900 244 L HN 0.143 nan 8.230 nan 0.000 0.439 245 E N -0.943 119.238 120.200 -0.032 0.000 2.267 245 E HA -0.258 4.092 4.350 0.001 0.000 0.197 245 E C 1.710 178.245 176.600 -0.109 0.000 0.998 245 E CA 1.381 57.747 56.400 -0.057 0.000 0.830 245 E CB -0.026 29.642 29.700 -0.053 0.000 0.751 245 E HN 0.864 nan 8.360 nan 0.000 0.491 246 E N -1.566 118.527 120.200 -0.178 0.000 2.536 246 E HA 0.034 4.384 4.350 0.001 0.000 0.220 246 E C 1.446 177.713 176.600 -0.555 0.000 0.876 246 E CA 0.012 56.202 56.400 -0.351 0.000 1.190 246 E CB 0.256 29.691 29.700 -0.443 0.000 1.191 246 E HN 0.153 nan 8.360 nan 0.000 0.557 247 H N 0.667 119.552 119.070 -0.308 0.000 2.874 247 H HA 0.354 4.910 4.556 0.001 0.000 0.264 247 H C -0.187 174.993 175.328 -0.247 0.000 1.007 247 H CA 0.406 56.137 56.048 -0.529 0.000 1.207 247 H CB 1.196 30.191 29.762 -1.279 0.000 1.487 247 H HN 0.125 nan 8.280 nan 0.000 0.505 248 L N -0.620 120.600 121.223 -0.005 0.000 2.666 248 L HA 0.435 4.776 4.340 0.001 0.000 0.258 248 L C -0.923 175.976 176.870 0.048 0.000 0.991 248 L CA -0.647 54.234 54.840 0.068 0.000 0.916 248 L CB 1.726 43.879 42.059 0.156 0.000 1.199 248 L HN -0.266 nan 8.230 nan 0.000 0.439 249 K N 2.939 123.357 120.400 0.030 0.000 2.357 249 K HA 0.383 4.704 4.320 0.001 0.000 0.251 249 K C -2.046 174.575 176.600 0.036 0.000 1.069 249 K CA -1.570 54.729 56.287 0.021 0.000 0.994 249 K CB 1.557 34.057 32.500 0.000 0.000 1.411 249 K HN 0.224 nan 8.250 nan 0.000 0.450 250 P HA -0.223 nan 4.420 nan 0.000 0.216 250 P C 0.400 177.715 177.300 0.024 0.000 1.153 250 P CA 1.289 64.411 63.100 0.038 0.000 0.858 250 P CB 0.296 32.014 31.700 0.029 0.000 0.789 251 E N -0.316 119.894 120.200 0.016 0.000 2.233 251 E HA -0.186 4.164 4.350 0.001 0.000 0.199 251 E C 1.715 178.325 176.600 0.017 0.000 1.004 251 E CA 0.935 57.343 56.400 0.012 0.000 0.819 251 E CB -1.333 28.372 29.700 0.008 0.000 0.738 251 E HN 0.310 nan 8.360 nan 0.000 0.478 252 L N -0.084 121.152 121.223 0.023 0.000 2.465 252 L HA -0.014 4.326 4.340 0.001 0.000 0.224 252 L C 2.109 178.998 176.870 0.031 0.000 1.145 252 L CA 0.411 55.268 54.840 0.028 0.000 0.834 252 L CB -0.184 41.895 42.059 0.033 0.000 0.944 252 L HN 0.200 nan 8.230 nan 0.000 0.451 253 L N -0.947 120.294 121.223 0.029 0.000 2.253 253 L HA -0.054 4.286 4.340 0.001 0.000 0.205 253 L C 2.254 179.137 176.870 0.022 0.000 1.078 253 L CA 0.199 55.054 54.840 0.024 0.000 0.805 253 L CB 0.105 42.177 42.059 0.022 0.000 0.963 253 L HN 0.205 nan 8.230 nan 0.000 0.459 254 L N 0.154 121.389 121.223 0.019 0.000 2.191 254 L HA -0.217 4.124 4.340 0.001 0.000 0.212 254 L C 2.082 178.967 176.870 0.024 0.000 1.103 254 L CA 1.756 56.607 54.840 0.019 0.000 0.769 254 L CB -0.583 41.481 42.059 0.009 0.000 0.908 254 L HN 0.314 nan 8.230 nan 0.000 0.438 255 E N -0.736 119.478 120.200 0.024 0.000 2.127 255 E HA 0.086 4.436 4.350 0.001 0.000 0.191 255 E C 2.045 178.664 176.600 0.031 0.000 0.964 255 E CA 0.978 57.394 56.400 0.026 0.000 0.832 255 E CB 0.008 29.722 29.700 0.023 0.000 0.790 255 E HN 0.358 nan 8.360 nan 0.000 0.465 256 A N -0.055 122.783 122.820 0.030 0.000 2.168 256 A HA -0.017 4.303 4.320 0.001 0.000 0.215 256 A C 2.034 179.638 177.584 0.033 0.000 1.152 256 A CA 0.883 52.938 52.037 0.030 0.000 0.716 256 A CB -0.050 18.965 19.000 0.025 0.000 0.794 256 A HN 0.194 nan 8.150 nan 0.000 0.465 257 V N -0.685 119.255 119.914 0.043 0.000 3.565 257 V HA 0.097 4.217 4.120 0.001 0.000 0.260 257 V C 0.978 177.123 176.094 0.085 0.000 1.231 257 V CA 0.243 62.587 62.300 0.073 0.000 1.100 257 V CB -0.228 31.644 31.823 0.082 0.000 0.807 257 V HN 0.527 nan 8.190 nan 0.000 0.454 258 K N 1.650 122.087 120.400 0.060 0.000 2.436 258 K HA 0.321 4.641 4.320 0.001 0.000 0.282 258 K C 0.389 177.025 176.600 0.060 0.000 1.044 258 K CA 0.807 57.126 56.287 0.054 0.000 1.028 258 K CB 0.075 32.598 32.500 0.038 0.000 0.919 258 K HN 0.490 nan 8.250 nan 0.000 0.474 259 A N 2.817 125.677 122.820 0.066 0.000 2.839 259 A HA -0.110 4.210 4.320 0.001 0.000 0.290 259 A C -0.518 177.116 177.584 0.083 0.000 1.436 259 A CA 0.978 53.054 52.037 0.066 0.000 0.731 259 A CB -2.101 16.930 19.000 0.051 0.000 1.068 259 A HN 0.748 nan 8.150 nan 0.000 0.457 260 T N -0.774 113.845 114.554 0.109 0.000 2.739 260 T HA 0.600 4.951 4.350 0.001 0.000 0.303 260 T C 1.341 176.134 174.700 0.156 0.000 1.389 260 T CA -0.060 62.125 62.100 0.142 0.000 1.001 260 T CB 1.430 70.406 68.868 0.179 0.000 1.436 260 T HN 1.436 nan 8.240 nan 0.000 0.500 261 S N -0.966 114.834 115.700 0.167 0.000 2.447 261 S HA -0.063 4.407 4.470 0.001 0.000 0.233 261 S C 1.128 175.724 174.600 -0.005 0.000 1.006 261 S CA 0.510 58.767 58.200 0.095 0.000 0.957 261 S CB -0.472 62.770 63.200 0.070 0.000 0.773 261 S HN 0.738 nan 8.310 nan 0.000 0.507 262 W N 2.044 123.319 121.300 -0.042 0.000 3.003 262 W HA 0.374 5.035 4.660 0.001 0.000 0.257 262 W C 1.287 177.791 176.519 -0.024 0.000 1.308 262 W CA -0.603 56.623 57.345 -0.198 0.000 1.529 262 W CB -0.032 29.344 29.460 -0.141 0.000 1.115 262 W HN 0.326 nan 8.180 nan 0.000 0.659 263 Q N 1.295 121.239 119.800 0.241 0.000 2.386 263 Q HA -0.102 4.239 4.340 0.001 0.000 0.282 263 Q C 0.458 176.558 176.000 0.167 0.000 1.050 263 Q CA 1.021 56.931 55.803 0.179 0.000 0.918 263 Q CB 0.541 29.355 28.738 0.126 0.000 1.266 263 Q HN 0.176 nan 8.270 nan 0.000 0.423 264 D N 1.240 121.657 120.400 0.029 0.000 2.705 264 D HA -0.246 4.394 4.640 0.001 0.000 0.187 264 D C -0.409 175.679 176.300 -0.352 0.000 1.015 264 D CA 1.652 55.554 54.000 -0.163 0.000 1.030 264 D CB -1.215 39.439 40.800 -0.244 0.000 1.100 264 D HN 0.648 nan 8.370 nan 0.000 0.439 265 Y N -0.424 119.856 120.300 -0.034 0.000 2.658 265 Y HA 0.461 5.011 4.550 0.001 0.000 0.276 265 Y C 0.394 176.342 175.900 0.080 0.000 1.167 265 Y CA -0.138 57.942 58.100 -0.033 0.000 1.230 265 Y CB 1.046 39.314 38.460 -0.320 0.000 1.144 265 Y HN -0.161 nan 8.280 nan 0.000 0.529 266 V N 1.922 121.920 119.914 0.141 0.000 2.439 266 V HA 0.196 4.317 4.120 0.001 0.000 0.277 266 V C -0.612 175.491 176.094 0.015 0.000 1.008 266 V CA -1.090 61.278 62.300 0.113 0.000 0.846 266 V CB 1.052 32.947 31.823 0.120 0.000 1.031 266 V HN 0.273 nan 8.190 nan 0.000 0.441 267 E N 5.464 125.645 120.200 -0.032 0.000 2.175 267 E HA 0.744 5.095 4.350 0.001 0.000 0.278 267 E C -1.071 175.441 176.600 -0.147 0.000 0.969 267 E CA -0.728 55.619 56.400 -0.089 0.000 0.796 267 E CB 2.277 31.916 29.700 -0.102 0.000 1.104 267 E HN 0.555 nan 8.360 nan 0.000 0.395 268 I N 2.877 123.368 120.570 -0.132 0.000 2.378 268 I HA 0.268 4.438 4.170 0.001 0.000 0.291 268 I C -0.282 175.723 176.117 -0.187 0.000 0.992 268 I CA -0.954 60.253 61.300 -0.155 0.000 1.154 268 I CB 1.521 39.472 38.000 -0.081 0.000 1.315 268 I HN 0.385 nan 8.210 nan 0.000 0.448 269 K N 6.513 126.729 120.400 -0.308 0.000 2.389 269 K HA 0.360 4.680 4.320 0.001 0.000 0.261 269 K C 0.327 176.819 176.600 -0.180 0.000 1.014 269 K CA -0.702 55.406 56.287 -0.297 0.000 0.920 269 K CB 2.225 34.389 32.500 -0.559 0.000 1.149 269 K HN 0.494 nan 8.250 nan 0.000 0.444 270 K N 0.872 121.234 120.400 -0.063 0.000 2.025 270 K HA -0.036 4.285 4.320 0.001 0.000 0.207 270 K C -0.022 176.621 176.600 0.071 0.000 1.049 270 K CA 0.746 57.038 56.287 0.007 0.000 0.933 270 K CB -0.045 32.476 32.500 0.035 0.000 0.714 270 K HN 0.425 nan 8.250 nan 0.000 0.438 271 V N 1.903 121.886 119.914 0.115 0.000 3.625 271 V HA -0.210 3.910 4.120 0.001 0.000 0.501 271 V C -0.082 176.250 176.094 0.396 0.000 0.682 271 V CA 0.338 62.788 62.300 0.250 0.000 2.035 271 V CB -1.618 30.306 31.823 0.168 0.000 2.457 271 V HN 0.524 nan 8.190 nan 0.000 0.508 272 H N 4.522 123.758 119.070 0.276 0.000 2.972 272 H HA 0.435 4.991 4.556 0.001 0.000 0.343 272 H C 1.348 176.810 175.328 0.224 0.000 1.054 272 H CA 2.044 58.217 56.048 0.208 0.000 1.412 272 H CB 1.005 30.849 29.762 0.136 0.000 1.385 272 H HN 1.741 nan 8.280 nan 0.000 0.600 273 G N 3.255 111.794 108.800 -0.436 0.000 2.220 273 G HA2 -0.301 3.659 3.960 0.001 0.000 0.269 273 G HA3 -0.301 3.659 3.960 0.001 0.000 0.269 273 G C 0.114 174.835 174.900 -0.298 0.000 0.977 273 G CA 0.436 45.271 45.100 -0.443 0.000 0.634 273 G HN 0.496 nan 8.290 nan 0.000 0.539 274 F N 1.426 121.375 119.950 -0.002 0.000 2.371 274 F HA 0.566 5.094 4.527 0.001 0.000 0.329 274 F C 1.018 176.765 175.800 -0.089 0.000 1.107 274 F CA -0.692 57.342 58.000 0.057 0.000 1.137 274 F CB 0.655 39.840 39.000 0.308 0.000 1.214 274 F HN -0.081 nan 8.300 nan 0.000 0.536 275 D N -0.592 119.902 120.400 0.157 0.000 2.478 275 D HA 0.045 4.685 4.640 0.001 0.000 0.274 275 D C 0.541 176.821 176.300 -0.033 0.000 1.234 275 D CA 0.013 54.055 54.000 0.071 0.000 1.069 275 D CB 0.487 41.395 40.800 0.180 0.000 1.113 275 D HN 0.638 nan 8.370 nan 0.000 0.571 276 H N -1.220 117.875 119.070 0.041 0.000 2.575 276 H HA 0.158 4.714 4.556 0.001 0.000 0.267 276 H C 0.469 176.022 175.328 0.374 0.000 0.966 276 H CA 0.102 56.276 56.048 0.209 0.000 1.165 276 H CB 0.227 30.186 29.762 0.327 0.000 1.433 276 H HN 0.174 nan 8.280 nan 0.000 0.544 277 S N -1.093 114.803 115.700 0.328 0.000 2.606 277 S HA -0.089 4.381 4.470 0.001 0.000 0.257 277 S C 0.771 175.430 174.600 0.099 0.000 1.327 277 S CA -0.449 57.901 58.200 0.250 0.000 0.984 277 S CB 0.235 63.581 63.200 0.242 0.000 0.941 277 S HN 0.321 nan 8.310 nan 0.000 0.576 278 Y N -0.256 119.964 120.300 -0.133 0.000 2.578 278 Y HA 0.137 4.687 4.550 0.001 0.000 0.297 278 Y C 1.544 177.304 175.900 -0.234 0.000 1.176 278 Y CA 0.282 58.217 58.100 -0.275 0.000 1.315 278 Y CB -0.649 37.591 38.460 -0.366 0.000 1.031 278 Y HN 0.739 nan 8.280 nan 0.000 0.524 279 Y N -2.165 118.171 120.300 0.060 0.000 2.314 279 Y HA -0.262 4.289 4.550 0.001 0.000 0.293 279 Y C 2.232 178.195 175.900 0.103 0.000 1.129 279 Y CA 1.027 59.143 58.100 0.026 0.000 1.201 279 Y CB -0.228 38.272 38.460 0.066 0.000 0.999 279 Y HN 0.241 nan 8.280 nan 0.000 0.541 280 F N -0.441 119.630 119.950 0.202 0.000 2.118 280 F HA -0.138 4.389 4.527 0.001 0.000 0.293 280 F C 1.997 177.812 175.800 0.026 0.000 1.102 280 F CA 1.024 59.181 58.000 0.262 0.000 1.247 280 F CB -0.827 38.360 39.000 0.311 0.000 1.017 280 F HN -0.262 nan 8.300 nan 0.000 0.475 281 V N 1.336 120.877 119.914 -0.622 0.000 2.231 281 V HA -0.385 3.736 4.120 0.001 0.000 0.250 281 V C 2.828 178.472 176.094 -0.750 0.000 1.058 281 V CA 2.519 64.181 62.300 -1.062 0.000 1.022 281 V CB -1.508 29.468 31.823 -1.412 0.000 0.640 281 V HN 0.664 nan 8.190 nan 0.000 0.445 282 S N -0.723 114.636 115.700 -0.569 0.000 2.419 282 S HA -0.239 4.231 4.470 0.001 0.000 0.235 282 S C 1.809 176.195 174.600 -0.357 0.000 1.019 282 S CA 2.014 59.854 58.200 -0.600 0.000 0.982 282 S CB -0.795 61.830 63.200 -0.959 0.000 0.789 282 S HN 0.618 nan 8.310 nan 0.000 0.490 283 T N 0.855 115.182 114.554 -0.379 0.000 2.904 283 T HA 0.167 4.517 4.350 0.001 0.000 0.267 283 T C 0.595 174.799 174.700 -0.827 0.000 1.059 283 T CA 1.023 62.815 62.100 -0.514 0.000 1.137 283 T CB -0.361 68.147 68.868 -0.601 0.000 0.879 283 T HN 0.583 nan 8.240 nan 0.000 0.467 284 F N -0.236 119.473 119.950 -0.401 0.000 2.653 284 F HA 0.347 4.874 4.527 0.001 0.000 0.304 284 F C 1.739 177.398 175.800 -0.235 0.000 1.092 284 F CA -0.369 57.382 58.000 -0.414 0.000 1.279 284 F CB -0.030 38.495 39.000 -0.791 0.000 1.044 284 F HN -0.103 nan 8.300 nan 0.000 0.564 285 V N 1.596 121.416 119.914 -0.157 0.000 2.407 285 V HA -0.170 3.950 4.120 0.001 0.000 0.248 285 V C -0.424 175.569 176.094 -0.169 0.000 1.055 285 V CA 1.998 64.104 62.300 -0.324 0.000 1.049 285 V CB -1.007 30.442 31.823 -0.623 0.000 0.662 285 V HN 0.166 nan 8.190 nan 0.000 0.455 286 P HA -0.179 nan 4.420 nan 0.000 0.215 286 P C 1.664 179.045 177.300 0.134 0.000 1.157 286 P CA 1.547 64.659 63.100 0.019 0.000 0.863 286 P CB 0.092 31.757 31.700 -0.059 0.000 0.787 287 E N -1.019 119.252 120.200 0.118 0.000 2.038 287 E HA -0.262 4.089 4.350 0.001 0.000 0.195 287 E C 2.031 178.759 176.600 0.214 0.000 1.000 287 E CA 1.248 57.752 56.400 0.174 0.000 0.803 287 E CB -0.485 29.338 29.700 0.204 0.000 0.750 287 E HN 0.364 nan 8.360 nan 0.000 0.448 288 H N -0.680 118.427 119.070 0.061 0.000 2.353 288 H HA -0.157 4.400 4.556 0.001 0.000 0.298 288 H C 2.077 177.529 175.328 0.207 0.000 1.103 288 H CA 1.026 57.116 56.048 0.069 0.000 1.293 288 H CB -0.026 29.853 29.762 0.195 0.000 1.372 288 H HN 0.347 nan 8.280 nan 0.000 0.501 289 A N 0.969 124.059 122.820 0.450 0.000 1.940 289 A HA -0.212 4.109 4.320 0.001 0.000 0.219 289 A C 2.259 179.961 177.584 0.196 0.000 1.176 289 A CA 1.769 54.161 52.037 0.592 0.000 0.631 289 A CB -0.412 19.031 19.000 0.739 0.000 0.814 289 A HN 0.524 nan 8.150 nan 0.000 0.446 290 E N -1.432 118.797 120.200 0.049 0.000 2.107 290 E HA -0.169 4.182 4.350 0.001 0.000 0.191 290 E C 1.751 178.277 176.600 -0.123 0.000 0.982 290 E CA 1.012 57.277 56.400 -0.224 0.000 0.809 290 E CB -0.230 29.484 29.700 0.023 0.000 0.756 290 E HN 0.600 nan 8.360 nan 0.000 0.459 291 F N 1.593 121.422 119.950 -0.202 0.000 2.095 291 F HA -0.264 4.263 4.527 0.001 0.000 0.298 291 F C 2.239 177.868 175.800 -0.285 0.000 1.104 291 F CA 1.967 59.797 58.000 -0.282 0.000 1.232 291 F CB -0.213 38.508 39.000 -0.464 0.000 0.987 291 F HN 0.154 nan 8.300 nan 0.000 0.475 292 H N -0.268 118.828 119.070 0.043 0.000 2.470 292 H HA 0.127 4.683 4.556 0.001 0.000 0.289 292 H C 2.355 177.574 175.328 -0.182 0.000 1.033 292 H CA 0.952 56.930 56.048 -0.116 0.000 1.331 292 H CB -0.934 28.754 29.762 -0.122 0.000 1.414 292 H HN 0.409 nan 8.280 nan 0.000 0.545 293 A N 1.987 124.743 122.820 -0.107 0.000 1.865 293 A HA -0.218 4.102 4.320 0.001 0.000 0.217 293 A C 2.515 180.038 177.584 -0.101 0.000 1.191 293 A CA 1.536 53.492 52.037 -0.135 0.000 0.623 293 A CB -0.418 18.224 19.000 -0.596 0.000 0.826 293 A HN 0.343 nan 8.150 nan 0.000 0.444 294 R N -0.183 120.224 120.500 -0.155 0.000 2.097 294 R HA -0.153 4.187 4.340 0.001 0.000 0.236 294 R C 1.760 177.984 176.300 -0.126 0.000 1.135 294 R CA 1.601 57.626 56.100 -0.125 0.000 0.934 294 R CB -0.674 29.530 30.300 -0.159 0.000 0.846 294 R HN 0.524 nan 8.270 nan 0.000 0.431 295 N N 0.859 119.442 118.700 -0.195 0.000 2.364 295 N HA -0.099 4.641 4.740 0.001 0.000 0.183 295 N C 1.534 177.008 175.510 -0.060 0.000 1.022 295 N CA 0.968 53.932 53.050 -0.143 0.000 0.883 295 N CB -0.028 38.342 38.487 -0.195 0.000 0.965 295 N HN 0.280 nan 8.380 nan 0.000 0.438 296 L N -0.502 120.696 121.223 -0.041 0.000 2.592 296 L HA 0.210 4.550 4.340 0.001 0.000 0.227 296 L C 1.152 178.017 176.870 -0.008 0.000 1.127 296 L CA 0.014 54.846 54.840 -0.013 0.000 0.884 296 L CB -0.218 41.838 42.059 -0.004 0.000 1.065 296 L HN 0.149 nan 8.230 nan 0.000 0.457 297 G N 0.307 109.098 108.800 -0.014 0.000 2.155 297 G HA2 -0.308 3.652 3.960 0.001 0.000 0.257 297 G HA3 -0.308 3.652 3.960 0.001 0.000 0.257 297 G C 0.839 175.747 174.900 0.013 0.000 0.983 297 G CA 0.502 45.597 45.100 -0.008 0.000 0.676 297 G HN 0.362 nan 8.290 nan 0.000 0.528 298 L N -0.737 120.513 121.223 0.045 0.000 2.240 298 L HA 0.307 4.648 4.340 0.001 0.000 0.211 298 L C 1.578 178.524 176.870 0.126 0.000 1.106 298 L CA 1.447 56.344 54.840 0.095 0.000 0.793 298 L CB -0.335 41.834 42.059 0.183 0.000 0.927 298 L HN 0.648 nan 8.230 nan 0.000 0.446 299 I N 0.000 120.629 120.570 0.099 0.000 2.984 299 I HA 0.000 4.170 4.170 0.001 0.000 0.288 299 I CA 0.000 61.365 61.300 0.108 0.000 1.566 299 I CB 0.000 38.113 38.000 0.188 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494