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 1ztc_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHXELKILVT GGNVFVPGRL NAHFSTVVYL EHKDRRIIID PGNLSSXDEL DATA SEQUENCE EEKFSELGIS PDDITDVLFT HVHLDHIFNS VLFENATFYV HEVYKTKNYL DATA SEQUENCE SFGTIVGRIY SKVISSWKNV VLLKGEESLF DEKVKVFHTP WHAREHLSFL DATA SEQUENCE LDTENAGRVL ITGDITPNRL SYYDIIKGYG SVQVKNFLDR VGRIDLLVFP DATA SEQUENCE HDAPLKPEV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.299 175.328 -0.049 0.000 0.993 -1 H CA 0.000 55.925 56.048 -0.204 0.000 1.023 -1 H CB 0.000 29.649 29.762 -0.188 0.000 1.292 3 L N 1.624 122.792 121.223 -0.092 0.000 2.325 3 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 3 L C -0.846 176.006 176.870 -0.032 0.000 1.023 3 L CA -0.067 54.718 54.840 -0.092 0.000 0.811 3 L CB 1.178 43.188 42.059 -0.082 0.000 1.249 3 L HN 0.471 nan 8.230 nan 0.000 0.431 4 K N 5.136 125.544 120.400 0.012 0.000 2.482 4 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 4 K C -1.456 175.180 176.600 0.058 0.000 0.936 4 K CA -0.582 55.739 56.287 0.056 0.000 0.791 4 K CB 1.413 33.984 32.500 0.118 0.000 1.213 4 K HN 0.715 nan 8.250 nan 0.000 0.428 5 I N 6.881 127.473 120.570 0.036 0.000 2.291 5 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 5 I C 1.190 177.342 176.117 0.057 0.000 1.064 5 I CA -0.268 61.057 61.300 0.042 0.000 1.269 5 I CB 0.788 38.805 38.000 0.028 0.000 1.418 5 I HN 0.628 nan 8.210 nan 0.000 0.485 6 L N 6.484 127.752 121.223 0.074 0.000 2.131 6 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 6 L C 0.293 177.224 176.870 0.102 0.000 1.087 6 L CA 0.863 55.749 54.840 0.077 0.000 0.767 6 L CB -0.133 41.984 42.059 0.097 0.000 0.917 6 L HN 0.341 nan 8.230 nan 0.000 0.441 7 V N -0.495 119.491 119.914 0.120 0.000 2.668 7 V HA 0.203 4.323 4.120 -0.000 0.000 0.304 7 V C -0.239 175.939 176.094 0.140 0.000 1.071 7 V CA -0.785 61.608 62.300 0.156 0.000 0.894 7 V CB 1.951 33.897 31.823 0.206 0.000 1.008 7 V HN 0.227 nan 8.190 nan 0.000 0.425 8 T N 1.481 116.125 114.554 0.150 0.000 2.771 8 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 8 T C 0.573 175.349 174.700 0.127 0.000 0.954 8 T CA -0.017 62.152 62.100 0.114 0.000 1.045 8 T CB 1.390 70.320 68.868 0.103 0.000 0.917 8 T HN 0.965 nan 8.240 nan 0.000 0.484 9 G N 1.319 110.091 108.800 -0.047 0.000 2.616 9 G HA2 0.637 4.597 3.960 -0.000 0.000 0.268 9 G HA3 0.637 4.597 3.960 -0.000 0.000 0.268 9 G C 0.159 174.741 174.900 -0.529 0.000 1.213 9 G CA -0.342 44.528 45.100 -0.384 0.000 0.926 9 G HN 1.194 nan 8.290 nan 0.000 0.523 10 G N -0.927 107.199 108.800 -1.123 0.000 2.650 10 G HA2 0.531 4.491 3.960 -0.000 0.000 0.310 10 G HA3 0.531 4.491 3.960 -0.000 0.000 0.310 10 G C -1.606 173.118 174.900 -0.292 0.000 1.270 10 G CA -0.796 43.987 45.100 -0.527 0.000 0.810 10 G HN 0.672 nan 8.290 nan 0.000 0.493 11 N N -0.419 118.322 118.700 0.068 0.000 2.260 11 N HA 0.562 5.302 4.740 -0.000 0.000 0.293 11 N C -1.479 174.227 175.510 0.327 0.000 1.058 11 N CA -0.323 52.921 53.050 0.322 0.000 0.824 11 N CB 2.821 41.463 38.487 0.260 0.000 1.551 11 N HN 0.403 nan 8.380 nan 0.000 0.475 12 V N 1.730 121.794 119.914 0.250 0.000 2.462 12 V HA 0.529 4.649 4.120 -0.000 0.000 0.288 12 V C -1.297 174.801 176.094 0.007 0.000 1.020 12 V CA -0.738 61.646 62.300 0.139 0.000 0.857 12 V CB 1.000 32.906 31.823 0.139 0.000 1.013 12 V HN 0.666 nan 8.190 nan 0.000 0.431 13 F N 5.299 125.184 119.950 -0.109 0.000 2.630 13 F HA 0.774 5.301 4.527 0.000 0.000 0.325 13 F C -1.312 174.469 175.800 -0.032 0.000 1.184 13 F CA -0.733 57.185 58.000 -0.137 0.000 1.011 13 F CB 1.914 40.863 39.000 -0.085 0.000 1.268 13 F HN 0.244 nan 8.300 nan 0.000 0.480 14 V N 7.372 126.930 119.914 -0.593 0.000 2.409 14 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 14 V C -2.289 173.320 176.094 -0.809 0.000 1.017 14 V CA -2.059 59.883 62.300 -0.597 0.000 0.841 14 V CB 1.601 33.267 31.823 -0.263 0.000 1.003 14 V HN 0.586 nan 8.190 nan 0.000 0.426 15 P HA 0.132 nan 4.420 nan 0.000 0.258 15 P C 1.045 178.208 177.300 -0.228 0.000 1.172 15 P CA 1.598 64.375 63.100 -0.539 0.000 0.762 15 P CB 0.381 31.916 31.700 -0.276 0.000 0.764 16 G N 3.254 111.993 108.800 -0.102 0.000 2.159 16 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 16 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 16 G C 1.028 175.898 174.900 -0.049 0.000 0.977 16 G CA -0.109 44.966 45.100 -0.042 0.000 0.652 16 G HN 0.521 nan 8.290 nan 0.000 0.531 17 R N -2.136 118.315 120.500 -0.081 0.000 2.769 17 R HA 0.376 4.716 4.340 -0.000 0.000 0.191 17 R C -0.173 176.094 176.300 -0.055 0.000 0.881 17 R CA 0.815 56.875 56.100 -0.068 0.000 1.133 17 R CB 0.328 30.575 30.300 -0.088 0.000 1.607 17 R HN 0.755 nan 8.270 nan 0.000 0.613 18 L N 1.721 122.901 121.223 -0.072 0.000 2.614 18 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 18 L C -1.928 174.949 176.870 0.012 0.000 0.940 18 L CA -0.404 54.412 54.840 -0.040 0.000 0.903 18 L CB 1.977 44.000 42.059 -0.060 0.000 1.306 18 L HN -0.054 nan 8.230 nan 0.000 0.410 19 N N 4.139 122.864 118.700 0.040 0.000 2.576 19 N HA 0.700 5.440 4.740 -0.000 0.000 0.269 19 N C -0.914 174.589 175.510 -0.013 0.000 1.058 19 N CA 0.291 53.371 53.050 0.050 0.000 0.860 19 N CB 1.929 40.491 38.487 0.125 0.000 1.249 19 N HN 0.711 nan 8.380 nan 0.000 0.525 20 A N 2.973 125.759 122.820 -0.055 0.000 2.674 20 A HA 0.216 4.536 4.320 -0.000 0.000 0.286 20 A C -0.257 177.438 177.584 0.186 0.000 0.980 20 A CA -0.460 51.601 52.037 0.041 0.000 1.028 20 A CB -0.289 18.730 19.000 0.032 0.000 1.199 20 A HN 0.632 nan 8.150 nan 0.000 0.499 21 H N 0.401 119.613 119.070 0.236 0.000 3.016 21 H HA 0.261 4.817 4.556 0.000 0.000 0.345 21 H C -0.444 175.105 175.328 0.370 0.000 1.066 21 H CA 1.188 57.372 56.048 0.226 0.000 1.390 21 H CB 0.076 29.887 29.762 0.081 0.000 1.344 21 H HN 0.565 nan 8.280 nan 0.000 0.605 22 F N -1.068 119.093 119.950 0.353 0.000 2.588 22 F HA 0.382 4.909 4.527 0.000 0.000 0.314 22 F C -0.439 175.463 175.800 0.169 0.000 1.134 22 F CA -1.172 56.962 58.000 0.223 0.000 0.961 22 F CB 0.783 39.868 39.000 0.141 0.000 1.239 22 F HN 0.379 nan 8.300 nan 0.000 0.448 23 S N 1.833 117.513 115.700 -0.033 0.000 2.610 23 S HA 0.512 4.982 4.470 -0.000 0.000 0.273 23 S C -0.014 174.495 174.600 -0.152 0.000 1.274 23 S CA -0.443 57.500 58.200 -0.428 0.000 1.023 23 S CB 1.066 63.798 63.200 -0.781 0.000 0.962 23 S HN 0.835 nan 8.310 nan 0.000 0.523 24 T N 2.147 116.579 114.554 -0.204 0.000 2.946 24 T HA 0.276 4.626 4.350 -0.000 0.000 0.312 24 T C -0.260 174.463 174.700 0.038 0.000 1.066 24 T CA -0.080 62.003 62.100 -0.030 0.000 1.138 24 T CB 0.081 68.929 68.868 -0.033 0.000 1.014 24 T HN 0.599 nan 8.240 nan 0.000 0.544 25 V N 4.098 124.066 119.914 0.090 0.000 2.483 25 V HA 0.418 4.538 4.120 -0.000 0.000 0.297 25 V C -0.103 176.044 176.094 0.089 0.000 1.027 25 V CA -0.789 61.580 62.300 0.115 0.000 0.855 25 V CB 1.858 33.784 31.823 0.172 0.000 0.995 25 V HN 0.664 nan 8.190 nan 0.000 0.424 26 V N 5.163 125.110 119.914 0.056 0.000 2.459 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 26 V C -1.049 175.057 176.094 0.020 0.000 1.029 26 V CA -0.705 61.606 62.300 0.019 0.000 0.874 26 V CB 1.817 33.618 31.823 -0.036 0.000 0.985 26 V HN 0.783 nan 8.190 nan 0.000 0.438 27 Y N 5.772 125.995 120.300 -0.128 0.000 2.364 27 Y HA 0.778 5.328 4.550 0.000 0.000 0.340 27 Y C -1.018 174.766 175.900 -0.193 0.000 0.975 27 Y CA -1.039 56.952 58.100 -0.182 0.000 1.089 27 Y CB 1.544 39.894 38.460 -0.183 0.000 1.192 27 Y HN 0.515 nan 8.280 nan 0.000 0.454 28 L N 5.759 126.466 121.223 -0.860 0.000 2.408 28 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 28 L C -1.009 175.345 176.870 -0.860 0.000 0.986 28 L CA -0.813 53.603 54.840 -0.706 0.000 0.820 28 L CB 2.387 44.125 42.059 -0.535 0.000 1.303 28 L HN 0.585 nan 8.230 nan 0.000 0.411 29 E N 1.528 121.387 120.200 -0.568 0.000 2.158 29 E HA 0.463 4.813 4.350 -0.000 0.000 0.271 29 E C -1.485 175.014 176.600 -0.168 0.000 0.911 29 E CA -0.753 55.420 56.400 -0.377 0.000 0.767 29 E CB 2.371 31.922 29.700 -0.248 0.000 1.120 29 E HN 0.441 nan 8.360 nan 0.000 0.405 30 H N 3.192 122.103 119.070 -0.264 0.000 3.017 30 H HA 0.218 4.774 4.556 -0.000 0.000 0.340 30 H C -0.290 174.952 175.328 -0.144 0.000 1.014 30 H CA -0.396 55.545 56.048 -0.177 0.000 1.341 30 H CB 0.440 30.077 29.762 -0.208 0.000 1.739 30 H HN 0.538 nan 8.280 nan 0.000 0.506 31 K N 1.992 122.046 120.400 -0.578 0.000 1.699 31 K HA -0.247 4.073 4.320 -0.000 0.000 0.127 31 K C -0.208 176.247 176.600 -0.241 0.000 1.157 31 K CA 1.911 57.922 56.287 -0.461 0.000 0.341 31 K CB -1.058 31.069 32.500 -0.621 0.000 0.645 31 K HN 0.711 nan 8.250 nan 0.000 0.848 32 D N 1.732 122.014 120.400 -0.196 0.000 2.358 32 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 32 D C -0.198 176.043 176.300 -0.098 0.000 1.123 32 D CA 0.345 54.274 54.000 -0.119 0.000 0.833 32 D CB 0.259 41.003 40.800 -0.094 0.000 0.946 32 D HN 0.131 nan 8.370 nan 0.000 0.505 33 R N 0.694 121.122 120.500 -0.119 0.000 2.368 33 R HA 0.486 4.826 4.340 -0.000 0.000 0.302 33 R C 0.183 176.358 176.300 -0.209 0.000 1.002 33 R CA -0.462 55.563 56.100 -0.124 0.000 0.929 33 R CB 1.265 31.506 30.300 -0.098 0.000 1.073 33 R HN -0.099 nan 8.270 nan 0.000 0.464 34 R N 2.369 122.744 120.500 -0.208 0.000 2.371 34 R HA 0.496 4.836 4.340 -0.000 0.000 0.312 34 R C -0.434 175.679 176.300 -0.311 0.000 0.980 34 R CA -0.246 55.704 56.100 -0.251 0.000 0.867 34 R CB 1.120 31.394 30.300 -0.044 0.000 1.163 34 R HN 0.493 nan 8.270 nan 0.000 0.492 35 I N 4.223 124.489 120.570 -0.507 0.000 2.474 35 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 35 I C -0.257 175.605 176.117 -0.425 0.000 1.005 35 I CA -0.747 60.246 61.300 -0.512 0.000 1.113 35 I CB 1.978 39.541 38.000 -0.728 0.000 1.289 35 I HN 0.398 nan 8.210 nan 0.000 0.436 36 I N 6.397 126.747 120.570 -0.366 0.000 2.474 36 I HA 0.453 4.623 4.170 -0.000 0.000 0.294 36 I C -0.597 175.340 176.117 -0.299 0.000 1.005 36 I CA -0.600 60.544 61.300 -0.260 0.000 1.113 36 I CB 2.122 39.975 38.000 -0.245 0.000 1.289 36 I HN 0.361 nan 8.210 nan 0.000 0.436 37 I N 5.316 125.752 120.570 -0.224 0.000 2.355 37 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 37 I C -1.042 175.072 176.117 -0.005 0.000 0.999 37 I CA -0.500 60.670 61.300 -0.216 0.000 1.163 37 I CB 1.192 39.014 38.000 -0.298 0.000 1.316 37 I HN 0.566 nan 8.210 nan 0.000 0.454 38 D N 6.889 127.354 120.400 0.107 0.000 4.044 38 D HA -0.111 4.529 4.640 -0.000 0.000 0.242 38 D C -1.802 174.652 176.300 0.257 0.000 1.076 38 D CA 0.122 54.299 54.000 0.295 0.000 1.171 38 D CB -0.182 40.814 40.800 0.327 0.000 0.866 38 D HN 0.393 nan 8.370 nan 0.000 0.413 39 P HA -0.016 nan 4.420 nan 0.000 0.230 39 P C 1.011 178.522 177.300 0.353 0.000 1.158 39 P CA 1.725 65.055 63.100 0.384 0.000 0.769 39 P CB 0.431 32.491 31.700 0.599 0.000 0.807 40 G N 0.085 109.072 108.800 0.312 0.000 2.627 40 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 40 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 40 G C -0.992 174.090 174.900 0.303 0.000 1.331 40 G CA -0.383 44.871 45.100 0.257 0.000 0.891 40 G HN 0.473 nan 8.290 nan 0.000 0.539 41 N N -1.071 117.792 118.700 0.271 0.000 2.404 41 N HA 0.602 5.342 4.740 -0.000 0.000 0.297 41 N C 1.299 176.873 175.510 0.108 0.000 1.163 41 N CA -0.290 52.890 53.050 0.217 0.000 0.864 41 N CB 1.596 40.204 38.487 0.202 0.000 1.247 41 N HN 0.932 nan 8.380 nan 0.000 0.510 42 L N 1.961 123.118 121.223 -0.110 0.000 2.089 42 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 42 L C 1.850 178.653 176.870 -0.112 0.000 1.079 42 L CA 2.245 56.971 54.840 -0.190 0.000 0.758 42 L CB -1.018 40.672 42.059 -0.614 0.000 0.891 42 L HN 0.758 nan 8.230 nan 0.000 0.433 43 S N -2.259 113.371 115.700 -0.117 0.000 2.469 43 S HA -0.012 4.458 4.470 -0.000 0.000 0.238 43 S C 1.201 175.686 174.600 -0.191 0.000 0.998 43 S CA 0.604 58.713 58.200 -0.152 0.000 0.957 43 S CB -0.644 62.453 63.200 -0.171 0.000 0.764 43 S HN 0.459 nan 8.310 nan 0.000 0.514 47 E N 1.313 121.513 120.200 0.000 0.000 2.072 47 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 47 E C 2.090 178.732 176.600 0.071 0.000 0.985 47 E CA 0.803 57.222 56.400 0.032 0.000 0.801 47 E CB 0.055 29.778 29.700 0.038 0.000 0.750 47 E HN 0.160 nan 8.360 nan 0.000 0.452 48 L N 0.591 121.861 121.223 0.077 0.000 2.046 48 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 48 L C 2.606 179.550 176.870 0.123 0.000 1.077 48 L CA 1.308 56.231 54.840 0.138 0.000 0.747 48 L CB -0.343 41.762 42.059 0.076 0.000 0.896 48 L HN 0.183 nan 8.230 nan 0.000 0.432 49 E N 0.624 120.837 120.200 0.022 0.000 2.049 49 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 49 E C 2.019 178.666 176.600 0.078 0.000 1.007 49 E CA 1.750 58.160 56.400 0.017 0.000 0.809 49 E CB -0.004 29.691 29.700 -0.009 0.000 0.749 49 E HN 0.361 nan 8.360 nan 0.000 0.450 50 E N -0.600 119.638 120.200 0.064 0.000 2.058 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 50 E C 1.960 178.604 176.600 0.072 0.000 0.997 50 E CA 1.268 57.702 56.400 0.057 0.000 0.801 50 E CB 0.076 29.801 29.700 0.041 0.000 0.746 50 E HN 0.043 nan 8.360 nan 0.000 0.450 51 K N 0.062 120.522 120.400 0.100 0.000 2.057 51 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 51 K C 1.975 178.590 176.600 0.025 0.000 1.050 51 K CA 0.988 57.309 56.287 0.057 0.000 0.935 51 K CB -0.571 31.968 32.500 0.064 0.000 0.715 51 K HN 0.124 nan 8.250 nan 0.000 0.439 52 F N 1.598 121.501 119.950 -0.079 0.000 2.171 52 F HA -0.172 4.355 4.527 0.000 0.000 0.300 52 F C 2.841 178.603 175.800 -0.064 0.000 1.090 52 F CA 1.333 59.278 58.000 -0.092 0.000 1.293 52 F CB -0.770 38.205 39.000 -0.040 0.000 1.013 52 F HN 0.027 nan 8.300 nan 0.000 0.486 53 S N -0.343 115.441 115.700 0.141 0.000 2.368 53 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 53 S C 2.005 176.616 174.600 0.019 0.000 1.030 53 S CA 1.613 59.854 58.200 0.068 0.000 0.999 53 S CB -0.291 62.944 63.200 0.057 0.000 0.844 53 S HN 0.467 nan 8.310 nan 0.000 0.459 54 E N 0.495 120.697 120.200 0.003 0.000 2.077 54 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 54 E C 2.001 178.572 176.600 -0.048 0.000 0.989 54 E CA 1.353 57.741 56.400 -0.019 0.000 0.800 54 E CB -0.236 29.451 29.700 -0.022 0.000 0.746 54 E HN 0.490 nan 8.360 nan 0.000 0.452 55 L N -0.514 120.646 121.223 -0.104 0.000 2.376 55 L HA 0.024 4.364 4.340 -0.000 0.000 0.219 55 L C 1.431 178.244 176.870 -0.096 0.000 1.133 55 L CA 0.513 55.264 54.840 -0.149 0.000 0.816 55 L CB -0.253 41.594 42.059 -0.353 0.000 0.933 55 L HN 0.343 nan 8.230 nan 0.000 0.449 56 G N 1.343 110.110 108.800 -0.054 0.000 2.176 56 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 56 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 56 G C 0.162 175.056 174.900 -0.010 0.000 1.024 56 G CA 0.610 45.699 45.100 -0.017 0.000 0.755 56 G HN 0.491 nan 8.290 nan 0.000 0.507 57 I N -2.360 118.194 120.570 -0.026 0.000 2.957 57 I HA 0.936 5.106 4.170 -0.000 0.000 0.310 57 I C 0.223 176.458 176.117 0.197 0.000 1.063 57 I CA -0.713 60.598 61.300 0.018 0.000 1.033 57 I CB 2.269 40.200 38.000 -0.115 0.000 1.230 57 I HN 0.356 nan 8.210 nan 0.000 0.447 58 S N 1.633 117.476 115.700 0.238 0.000 2.648 58 S HA 0.637 5.107 4.470 -0.000 0.000 0.305 58 S C -2.190 172.676 174.600 0.444 0.000 1.094 58 S CA -1.428 56.958 58.200 0.310 0.000 0.983 58 S CB 1.747 65.038 63.200 0.153 0.000 1.101 58 S HN 0.557 nan 8.310 nan 0.000 0.514 59 P HA -0.072 nan 4.420 nan 0.000 0.217 59 P C 0.441 177.983 177.300 0.403 0.000 1.148 59 P CA 1.198 64.573 63.100 0.459 0.000 0.828 59 P CB -0.076 31.652 31.700 0.047 0.000 0.783 60 D N -0.880 119.655 120.400 0.225 0.000 2.309 60 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 60 D C 1.042 177.429 176.300 0.145 0.000 0.968 60 D CA 0.972 55.069 54.000 0.163 0.000 0.882 60 D CB -0.490 40.371 40.800 0.102 0.000 0.918 60 D HN 0.256 nan 8.370 nan 0.000 0.503 61 D N 0.031 120.528 120.400 0.163 0.000 2.349 61 D HA -0.006 4.634 4.640 -0.000 0.000 0.215 61 D C 0.727 177.072 176.300 0.075 0.000 1.016 61 D CA -0.034 54.026 54.000 0.101 0.000 0.870 61 D CB 0.731 41.583 40.800 0.088 0.000 0.917 61 D HN 0.160 nan 8.370 nan 0.000 0.524 62 I N 2.022 122.655 120.570 0.106 0.000 2.471 62 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 62 I C 1.868 177.939 176.117 -0.076 0.000 1.079 62 I CA 0.444 61.725 61.300 -0.033 0.000 1.398 62 I CB 0.961 38.827 38.000 -0.223 0.000 1.403 62 I HN -0.098 nan 8.210 nan 0.000 0.530 63 T N 1.040 115.523 114.554 -0.118 0.000 3.023 63 T HA 0.201 4.551 4.350 -0.000 0.000 0.249 63 T C 0.407 175.025 174.700 -0.136 0.000 1.050 63 T CA 0.048 62.088 62.100 -0.099 0.000 1.088 63 T CB 0.481 69.315 68.868 -0.057 0.000 0.946 63 T HN 0.531 nan 8.240 nan 0.000 0.480 64 D N 0.635 120.916 120.400 -0.198 0.000 2.934 64 D HA 0.524 5.164 4.640 -0.000 0.000 0.230 64 D C -1.611 174.488 176.300 -0.336 0.000 1.204 64 D CA -0.380 53.533 54.000 -0.145 0.000 0.873 64 D CB 3.188 44.000 40.800 0.020 0.000 1.645 64 D HN 0.042 nan 8.370 nan 0.000 0.502 65 V N 2.467 122.138 119.914 -0.405 0.000 2.525 65 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 65 V C -0.617 175.150 176.094 -0.545 0.000 1.034 65 V CA -0.650 61.339 62.300 -0.518 0.000 0.863 65 V CB 1.723 33.215 31.823 -0.552 0.000 0.999 65 V HN 0.337 nan 8.190 nan 0.000 0.423 66 L N 5.195 126.077 121.223 -0.568 0.000 2.334 66 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 66 L C -0.845 175.752 176.870 -0.455 0.000 1.014 66 L CA -0.081 54.443 54.840 -0.526 0.000 0.815 66 L CB 1.472 43.128 42.059 -0.671 0.000 1.268 66 L HN 0.403 nan 8.230 nan 0.000 0.428 67 F N -0.600 119.400 119.950 0.083 0.000 2.467 67 F HA 0.382 4.909 4.527 -0.000 0.000 0.336 67 F C 1.452 177.419 175.800 0.279 0.000 1.123 67 F CA -0.856 57.221 58.000 0.130 0.000 0.964 67 F CB 1.559 40.561 39.000 0.004 0.000 1.136 67 F HN 0.659 nan 8.300 nan 0.000 0.447 68 T N -1.343 113.501 114.554 0.482 0.000 2.684 68 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 68 T C 0.408 175.131 174.700 0.039 0.000 1.036 68 T CA 2.004 64.209 62.100 0.176 0.000 1.148 68 T CB -0.568 68.370 68.868 0.117 0.000 0.863 68 T HN 0.736 nan 8.240 nan 0.000 0.436 69 H N -1.992 117.042 119.070 -0.059 0.000 2.902 69 H HA 0.466 5.022 4.556 -0.000 0.000 0.297 69 H C -1.697 173.640 175.328 0.015 0.000 1.406 69 H CA -1.388 54.637 56.048 -0.039 0.000 1.134 69 H CB 1.096 30.802 29.762 -0.094 0.000 1.833 69 H HN -0.001 nan 8.280 nan 0.000 0.527 70 V N 2.407 122.334 119.914 0.022 0.000 2.125 70 V HA 0.230 4.350 4.120 -0.000 0.000 0.263 70 V C -0.165 176.129 176.094 0.333 0.000 1.365 70 V CA -0.004 62.339 62.300 0.071 0.000 1.276 70 V CB -1.512 30.415 31.823 0.173 0.000 1.350 70 V HN 0.591 nan 8.190 nan 0.000 0.487 71 H N 1.555 120.631 119.070 0.011 0.000 2.538 71 H HA 0.274 4.830 4.556 -0.000 0.000 0.353 71 H C 0.549 176.001 175.328 0.207 0.000 1.109 71 H CA -1.112 55.095 56.048 0.265 0.000 1.192 71 H CB 2.687 32.553 29.762 0.173 0.000 1.555 71 H HN 0.283 nan 8.280 nan 0.000 0.518 72 L N 2.434 123.824 121.223 0.279 0.000 2.079 72 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 72 L C 2.062 179.063 176.870 0.218 0.000 1.081 72 L CA 1.889 56.730 54.840 0.002 0.000 0.752 72 L CB -0.388 41.566 42.059 -0.174 0.000 0.896 72 L HN 0.786 nan 8.230 nan 0.000 0.433 73 D N -2.785 117.815 120.400 0.335 0.000 2.350 73 D HA -0.218 4.422 4.640 -0.000 0.000 0.216 73 D C 1.596 178.051 176.300 0.259 0.000 0.968 73 D CA 1.271 55.475 54.000 0.340 0.000 0.894 73 D CB -0.456 40.596 40.800 0.419 0.000 0.909 73 D HN 0.559 nan 8.370 nan 0.000 0.520 74 H N -0.029 119.182 119.070 0.235 0.000 2.604 74 H HA 0.202 4.758 4.556 -0.000 0.000 0.273 74 H C 2.114 177.584 175.328 0.236 0.000 0.971 74 H CA 0.708 56.884 56.048 0.214 0.000 1.249 74 H CB 1.134 30.968 29.762 0.120 0.000 1.449 74 H HN 0.288 nan 8.280 nan 0.000 0.512 75 I N -3.017 117.713 120.570 0.267 0.000 4.187 75 I HA 0.053 4.223 4.170 -0.000 0.000 0.326 75 I C 2.005 178.244 176.117 0.203 0.000 1.302 75 I CA -0.049 61.340 61.300 0.149 0.000 1.196 75 I CB -0.222 37.634 38.000 -0.241 0.000 1.095 75 I HN -0.150 nan 8.210 nan 0.000 0.411 76 F N 3.608 123.612 119.950 0.089 0.000 2.091 76 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 76 F C 2.019 177.874 175.800 0.092 0.000 1.103 76 F CA 1.970 59.993 58.000 0.037 0.000 1.228 76 F CB -0.364 38.644 39.000 0.013 0.000 0.984 76 F HN 0.097 nan 8.300 nan 0.000 0.477 77 N N 0.344 119.199 118.700 0.258 0.000 2.573 77 N HA -0.116 4.624 4.740 -0.000 0.000 0.187 77 N C 2.000 177.568 175.510 0.097 0.000 1.107 77 N CA 1.006 54.151 53.050 0.159 0.000 0.918 77 N CB -0.595 38.062 38.487 0.284 0.000 0.966 77 N HN 0.484 nan 8.380 nan 0.000 0.448 78 S N 0.006 115.879 115.700 0.290 0.000 2.420 78 S HA -0.153 4.317 4.470 -0.000 0.000 0.237 78 S C 2.098 176.837 174.600 0.232 0.000 1.023 78 S CA 1.261 59.770 58.200 0.516 0.000 0.991 78 S CB -0.935 62.651 63.200 0.644 0.000 0.792 78 S HN 0.226 nan 8.310 nan 0.000 0.488 79 V N -0.273 119.583 119.914 -0.097 0.000 2.867 79 V HA 0.062 4.182 4.120 -0.000 0.000 0.260 79 V C 2.022 177.997 176.094 -0.198 0.000 1.099 79 V CA 1.360 63.554 62.300 -0.177 0.000 1.122 79 V CB -1.141 30.457 31.823 -0.373 0.000 0.708 79 V HN 0.544 nan 8.190 nan 0.000 0.490 80 L N -1.281 119.694 121.223 -0.413 0.000 2.395 80 L HA 0.222 4.562 4.340 -0.000 0.000 0.218 80 L C 0.603 177.152 176.870 -0.535 0.000 1.130 80 L CA 0.610 55.083 54.840 -0.610 0.000 0.826 80 L CB -0.225 41.213 42.059 -1.035 0.000 0.941 80 L HN 0.322 nan 8.230 nan 0.000 0.451 81 F N 0.121 120.172 119.950 0.169 0.000 2.300 81 F HA 0.219 4.746 4.527 0.000 0.000 0.364 81 F C 1.335 177.261 175.800 0.209 0.000 1.090 81 F CA -0.883 57.218 58.000 0.168 0.000 1.200 81 F CB 0.113 39.203 39.000 0.151 0.000 1.493 81 F HN -0.059 nan 8.300 nan 0.000 0.518 82 E N 0.466 120.812 120.200 0.244 0.000 2.358 82 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 82 E C 0.617 177.322 176.600 0.174 0.000 1.010 82 E CA 0.591 57.110 56.400 0.197 0.000 0.856 82 E CB 0.196 29.963 29.700 0.112 0.000 0.795 82 E HN 0.497 nan 8.360 nan 0.000 0.504 83 N N 0.417 119.204 118.700 0.144 0.000 2.205 83 N HA 0.126 4.866 4.740 -0.000 0.000 0.201 83 N C 0.006 175.515 175.510 -0.002 0.000 1.128 83 N CA 0.051 53.145 53.050 0.073 0.000 0.867 83 N CB 0.901 39.426 38.487 0.063 0.000 0.996 83 N HN 0.003 nan 8.380 nan 0.000 0.503 84 A N 0.388 123.165 122.820 -0.072 0.000 2.302 84 A HA 0.531 4.851 4.320 -0.000 0.000 0.285 84 A C 0.278 177.582 177.584 -0.466 0.000 1.105 84 A CA -0.093 51.740 52.037 -0.339 0.000 0.816 84 A CB 0.431 19.065 19.000 -0.609 0.000 1.067 84 A HN 0.045 nan 8.150 nan 0.000 0.489 85 T N 1.985 116.289 114.554 -0.418 0.000 2.806 85 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 85 T C -0.724 173.569 174.700 -0.679 0.000 0.966 85 T CA 0.448 62.293 62.100 -0.425 0.000 1.060 85 T CB -0.109 68.577 68.868 -0.304 0.000 0.927 85 T HN 0.313 nan 8.240 nan 0.000 0.485 86 F N 2.357 122.088 119.950 -0.363 0.000 2.421 86 F HA 0.525 5.052 4.527 -0.000 0.000 0.337 86 F C -0.323 175.156 175.800 -0.535 0.000 1.105 86 F CA -0.965 56.758 58.000 -0.462 0.000 1.049 86 F CB 1.001 39.673 39.000 -0.546 0.000 1.139 86 F HN 0.470 nan 8.300 nan 0.000 0.479 87 Y N 1.985 122.139 120.300 -0.243 0.000 2.376 87 Y HA 0.703 5.253 4.550 -0.000 0.000 0.340 87 Y C -0.419 175.446 175.900 -0.059 0.000 0.965 87 Y CA -1.172 56.854 58.100 -0.123 0.000 1.078 87 Y CB 1.988 40.381 38.460 -0.112 0.000 1.193 87 Y HN 0.429 nan 8.280 nan 0.000 0.452 88 V N 2.804 122.817 119.914 0.165 0.000 3.077 88 V HA 0.282 4.402 4.120 -0.000 0.000 0.299 88 V C -1.219 174.996 176.094 0.201 0.000 1.276 88 V CA -0.686 61.723 62.300 0.183 0.000 0.993 88 V CB 2.041 33.864 31.823 0.000 0.000 1.076 88 V HN 0.898 nan 8.190 nan 0.000 0.434 89 H N 3.814 122.976 119.070 0.153 0.000 2.848 89 H HA 0.172 4.728 4.556 -0.000 0.000 0.341 89 H C 1.248 176.710 175.328 0.224 0.000 1.060 89 H CA 1.064 57.173 56.048 0.102 0.000 1.444 89 H CB 1.540 31.300 29.762 -0.003 0.000 1.446 89 H HN 0.927 nan 8.280 nan 0.000 0.583 90 E N 2.867 122.927 120.200 -0.232 0.000 2.209 90 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 90 E C 1.640 178.332 176.600 0.154 0.000 0.993 90 E CA 1.521 57.925 56.400 0.007 0.000 0.819 90 E CB -0.204 29.396 29.700 -0.166 0.000 0.745 90 E HN 0.435 nan 8.360 nan 0.000 0.477 91 V N -0.360 119.758 119.914 0.340 0.000 3.305 91 V HA -0.148 3.972 4.120 -0.000 0.000 0.269 91 V C 2.234 178.476 176.094 0.247 0.000 1.157 91 V CA 1.019 63.478 62.300 0.264 0.000 1.157 91 V CB -1.521 30.462 31.823 0.268 0.000 0.772 91 V HN 0.432 nan 8.190 nan 0.000 0.498 92 Y N 1.718 122.168 120.300 0.250 0.000 2.256 92 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 92 Y C 2.123 178.191 175.900 0.279 0.000 1.155 92 Y CA 1.663 59.939 58.100 0.294 0.000 1.203 92 Y CB -0.650 38.008 38.460 0.330 0.000 0.980 92 Y HN 0.181 nan 8.280 nan 0.000 0.530 93 K N 0.242 120.292 120.400 -0.583 0.000 2.362 93 K HA -0.085 4.235 4.320 -0.000 0.000 0.200 93 K C 1.781 178.271 176.600 -0.183 0.000 1.046 93 K CA 1.507 57.480 56.287 -0.522 0.000 0.952 93 K CB -0.315 31.931 32.500 -0.424 0.000 0.753 93 K HN 0.660 nan 8.250 nan 0.000 0.466 94 T N -1.641 112.862 114.554 -0.085 0.000 3.129 94 T HA 0.092 4.442 4.350 -0.000 0.000 0.251 94 T C 0.526 175.182 174.700 -0.075 0.000 1.117 94 T CA -0.084 61.984 62.100 -0.052 0.000 1.034 94 T CB 0.134 68.996 68.868 -0.011 0.000 0.968 94 T HN -0.061 nan 8.240 nan 0.000 0.526 95 K N 2.448 122.775 120.400 -0.122 0.000 2.172 95 K HA 0.302 4.622 4.320 -0.000 0.000 0.276 95 K C -0.545 175.846 176.600 -0.348 0.000 1.013 95 K CA -0.693 55.411 56.287 -0.305 0.000 0.913 95 K CB 0.763 32.881 32.500 -0.637 0.000 1.055 95 K HN 0.014 nan 8.250 nan 0.000 0.461 96 N N 2.978 121.513 118.700 -0.275 0.000 2.602 96 N HA 0.042 4.782 4.740 -0.000 0.000 0.238 96 N C -0.072 175.294 175.510 -0.240 0.000 1.084 96 N CA 0.079 53.028 53.050 -0.168 0.000 0.952 96 N CB 0.146 38.593 38.487 -0.066 0.000 1.244 96 N HN 0.472 nan 8.380 nan 0.000 0.512 97 Y N 2.009 122.186 120.300 -0.204 0.000 2.352 97 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 97 Y C 1.885 177.658 175.900 -0.212 0.000 1.136 97 Y CA 0.759 58.581 58.100 -0.463 0.000 1.227 97 Y CB 0.116 38.290 38.460 -0.477 0.000 0.991 97 Y HN 0.482 nan 8.280 nan 0.000 0.545 98 L N -0.373 120.876 121.223 0.045 0.000 2.362 98 L HA -0.167 4.173 4.340 -0.000 0.000 0.219 98 L C 2.108 179.033 176.870 0.091 0.000 1.134 98 L CA 1.345 56.226 54.840 0.068 0.000 0.807 98 L CB -0.526 41.560 42.059 0.044 0.000 0.927 98 L HN 0.271 nan 8.230 nan 0.000 0.447 99 S N -1.722 114.039 115.700 0.101 0.000 2.593 99 S HA 0.000 4.470 4.470 -0.000 0.000 0.217 99 S C 1.377 176.098 174.600 0.202 0.000 0.966 99 S CA -0.105 58.164 58.200 0.115 0.000 0.914 99 S CB -0.385 62.854 63.200 0.065 0.000 0.776 99 S HN 0.207 nan 8.310 nan 0.000 0.523 100 F N 3.200 123.117 119.950 -0.055 0.000 2.722 100 F HA 0.354 4.881 4.527 -0.000 0.000 0.298 100 F C 1.603 177.408 175.800 0.009 0.000 1.175 100 F CA 0.006 57.975 58.000 -0.052 0.000 1.462 100 F CB -0.792 38.145 39.000 -0.105 0.000 1.111 100 F HN 0.503 nan 8.300 nan 0.000 0.592 101 G N -1.045 107.858 108.800 0.172 0.000 2.528 101 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.681 101 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.681 101 G C 0.614 175.585 174.900 0.118 0.000 1.340 101 G CA -0.365 44.805 45.100 0.117 0.000 0.855 101 G HN 0.185 nan 8.290 nan 0.000 0.649 102 T N 0.010 114.613 114.554 0.082 0.000 2.607 102 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 102 T C 2.321 177.073 174.700 0.087 0.000 1.049 102 T CA 2.125 64.269 62.100 0.072 0.000 1.162 102 T CB -0.313 68.585 68.868 0.051 0.000 0.863 102 T HN 0.594 nan 8.240 nan 0.000 0.424 103 I N 0.757 121.380 120.570 0.089 0.000 2.162 103 I HA -0.088 4.082 4.170 -0.000 0.000 0.238 103 I C 2.874 179.071 176.117 0.134 0.000 1.076 103 I CA 0.950 62.305 61.300 0.092 0.000 1.353 103 I CB -0.374 37.672 38.000 0.076 0.000 1.063 103 I HN 0.126 nan 8.210 nan 0.000 0.408 104 V N 1.048 121.070 119.914 0.179 0.000 2.343 104 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 104 V C 2.562 178.878 176.094 0.370 0.000 1.051 104 V CA 2.129 64.599 62.300 0.282 0.000 1.036 104 V CB -1.504 30.517 31.823 0.331 0.000 0.654 104 V HN 0.605 nan 8.190 nan 0.000 0.451 105 G N -0.158 108.816 108.800 0.290 0.000 2.440 105 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 105 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 105 G C 1.752 176.754 174.900 0.169 0.000 1.154 105 G CA 0.827 46.065 45.100 0.231 0.000 0.767 105 G HN 0.437 nan 8.290 nan 0.000 0.552 106 R N -0.304 120.271 120.500 0.126 0.000 2.096 106 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 106 R C 2.508 178.843 176.300 0.058 0.000 1.127 106 R CA 1.065 57.208 56.100 0.072 0.000 0.968 106 R CB -0.264 30.070 30.300 0.057 0.000 0.861 106 R HN 0.290 nan 8.270 nan 0.000 0.440 107 I N -0.328 120.297 120.570 0.092 0.000 2.202 107 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 107 I C 1.951 178.049 176.117 -0.031 0.000 1.091 107 I CA 1.551 62.878 61.300 0.045 0.000 1.368 107 I CB -1.109 36.931 38.000 0.065 0.000 1.058 107 I HN 0.130 nan 8.210 nan 0.000 0.410 108 Y N 1.207 121.477 120.300 -0.050 0.000 2.114 108 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 108 Y C 3.180 178.899 175.900 -0.302 0.000 1.165 108 Y CA 2.372 60.358 58.100 -0.190 0.000 1.148 108 Y CB -0.663 37.671 38.460 -0.210 0.000 0.972 108 Y HN 0.157 nan 8.280 nan 0.000 0.504 109 S N -0.106 115.570 115.700 -0.039 0.000 2.368 109 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 109 S C 1.983 176.461 174.600 -0.204 0.000 1.030 109 S CA 1.686 59.812 58.200 -0.123 0.000 0.999 109 S CB -0.215 62.960 63.200 -0.043 0.000 0.844 109 S HN 0.424 nan 8.310 nan 0.000 0.459 110 K N 0.221 120.524 120.400 -0.162 0.000 2.057 110 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 110 K C 2.082 178.499 176.600 -0.304 0.000 1.049 110 K CA 1.416 57.591 56.287 -0.186 0.000 0.931 110 K CB -0.347 32.085 32.500 -0.113 0.000 0.714 110 K HN 0.248 nan 8.250 nan 0.000 0.440 111 V N 1.694 121.387 119.914 -0.368 0.000 2.261 111 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 111 V C 2.156 177.709 176.094 -0.901 0.000 1.047 111 V CA 1.697 63.690 62.300 -0.510 0.000 1.015 111 V CB -0.368 31.184 31.823 -0.451 0.000 0.642 111 V HN 0.268 nan 8.190 nan 0.000 0.446 112 I N 0.027 119.962 120.570 -1.059 0.000 2.286 112 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 112 I C 2.479 177.923 176.117 -1.123 0.000 1.115 112 I CA 1.522 61.818 61.300 -1.674 0.000 1.392 112 I CB -0.396 36.962 38.000 -1.070 0.000 1.065 112 I HN 0.230 nan 8.210 nan 0.000 0.418 113 S N 0.326 115.661 115.700 -0.608 0.000 2.442 113 S HA -0.137 4.333 4.470 -0.000 0.000 0.236 113 S C 2.096 176.527 174.600 -0.283 0.000 1.007 113 S CA 1.426 59.421 58.200 -0.342 0.000 0.965 113 S CB -0.292 62.777 63.200 -0.219 0.000 0.773 113 S HN 0.638 nan 8.310 nan 0.000 0.504 114 S N -0.094 115.378 115.700 -0.381 0.000 2.481 114 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 114 S C 0.119 174.705 174.600 -0.023 0.000 0.996 114 S CA -0.081 58.008 58.200 -0.185 0.000 0.942 114 S CB -0.336 62.759 63.200 -0.175 0.000 0.768 114 S HN 0.500 nan 8.310 nan 0.000 0.520 115 W N 3.198 124.345 121.300 -0.255 0.000 2.585 115 W HA 0.484 5.144 4.660 -0.000 0.000 0.337 115 W C 0.748 177.269 176.519 0.004 0.000 1.226 115 W CA -1.675 55.492 57.345 -0.295 0.000 1.463 115 W CB -0.088 29.106 29.460 -0.443 0.000 1.458 115 W HN 0.192 nan 8.180 nan 0.000 0.458 116 K N 1.922 122.514 120.400 0.321 0.000 2.186 116 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 116 K C -0.012 176.709 176.600 0.202 0.000 1.052 116 K CA 0.723 57.136 56.287 0.210 0.000 0.965 116 K CB 0.075 32.670 32.500 0.158 0.000 0.746 116 K HN 0.372 nan 8.250 nan 0.000 0.457 117 N N 0.382 119.236 118.700 0.256 0.000 2.443 117 N HA 0.269 5.009 4.740 -0.000 0.000 0.269 117 N C -1.522 174.073 175.510 0.142 0.000 0.985 117 N CA -0.326 52.807 53.050 0.139 0.000 0.921 117 N CB 2.319 40.835 38.487 0.048 0.000 1.195 117 N HN -0.290 nan 8.380 nan 0.000 0.492 118 V N 2.307 122.271 119.914 0.083 0.000 2.588 118 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 118 V C -0.429 175.620 176.094 -0.076 0.000 1.042 118 V CA -0.813 61.517 62.300 0.051 0.000 0.877 118 V CB 2.015 33.963 31.823 0.209 0.000 0.996 118 V HN 0.305 nan 8.190 nan 0.000 0.425 119 V N 6.142 125.906 119.914 -0.251 0.000 2.370 119 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 119 V C -0.054 176.004 176.094 -0.060 0.000 1.023 119 V CA -0.480 61.687 62.300 -0.223 0.000 0.857 119 V CB 1.559 33.101 31.823 -0.469 0.000 0.985 119 V HN 0.627 nan 8.190 nan 0.000 0.443 120 L N 6.420 127.646 121.223 0.004 0.000 2.281 120 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 120 L C -0.281 176.578 176.870 -0.019 0.000 1.074 120 L CA -0.112 54.750 54.840 0.036 0.000 0.817 120 L CB 0.839 42.923 42.059 0.042 0.000 1.168 120 L HN 0.430 nan 8.230 nan 0.000 0.434 121 L N 3.672 124.872 121.223 -0.039 0.000 2.352 121 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 121 L C 0.810 177.474 176.870 -0.344 0.000 1.034 121 L CA -0.499 54.291 54.840 -0.084 0.000 0.806 121 L CB 1.661 43.746 42.059 0.044 0.000 1.244 121 L HN 0.597 nan 8.230 nan 0.000 0.447 122 K N 0.528 120.785 120.400 -0.238 0.000 2.391 122 K HA 0.359 4.679 4.320 -0.000 0.000 0.197 122 K C 0.243 176.833 176.600 -0.017 0.000 1.087 122 K CA 0.268 56.392 56.287 -0.273 0.000 1.012 122 K CB 1.146 33.572 32.500 -0.125 0.000 0.925 122 K HN 0.817 nan 8.250 nan 0.000 0.547 123 G N 1.632 110.447 108.800 0.025 0.000 2.674 123 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 123 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 123 G C -0.299 174.617 174.900 0.027 0.000 1.195 123 G CA -0.384 44.757 45.100 0.069 0.000 0.776 123 G HN 0.038 nan 8.290 nan 0.000 0.654 124 E N -1.452 118.737 120.200 -0.019 0.000 4.155 124 E HA -0.168 4.182 4.350 -0.000 0.000 0.367 124 E C 0.678 177.227 176.600 -0.085 0.000 0.631 124 E CA 1.985 58.355 56.400 -0.050 0.000 1.351 124 E CB -1.244 28.471 29.700 0.024 0.000 1.759 124 E HN 0.946 nan 8.360 nan 0.000 0.401 125 E N 0.794 120.948 120.200 -0.076 0.000 2.415 125 E HA 0.240 4.590 4.350 -0.000 0.000 0.262 125 E C -0.057 176.480 176.600 -0.105 0.000 1.038 125 E CA 0.384 56.740 56.400 -0.074 0.000 0.921 125 E CB 0.689 30.357 29.700 -0.054 0.000 0.950 125 E HN 0.037 nan 8.360 nan 0.000 0.438 126 S N 2.953 118.595 115.700 -0.095 0.000 2.498 126 S HA 0.461 4.931 4.470 -0.000 0.000 0.324 126 S C -0.859 173.669 174.600 -0.121 0.000 1.071 126 S CA -0.706 57.436 58.200 -0.097 0.000 1.113 126 S CB -0.065 63.090 63.200 -0.074 0.000 0.976 126 S HN 0.359 nan 8.310 nan 0.000 0.462 127 L N 3.732 124.869 121.223 -0.143 0.000 2.313 127 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 127 L C -0.479 176.274 176.870 -0.195 0.000 1.010 127 L CA -1.176 53.480 54.840 -0.307 0.000 0.814 127 L CB 0.574 42.343 42.059 -0.483 0.000 1.304 127 L HN 0.723 nan 8.230 nan 0.000 0.441 128 F N 1.222 121.075 119.950 -0.161 0.000 2.905 128 F HA -0.224 4.303 4.527 -0.000 0.000 0.291 128 F C 0.269 175.954 175.800 -0.191 0.000 1.002 128 F CA 0.543 58.439 58.000 -0.173 0.000 0.978 128 F CB -2.071 36.760 39.000 -0.281 0.000 1.036 128 F HN 0.674 nan 8.300 nan 0.000 0.820 129 D N 0.044 120.451 120.400 0.011 0.000 2.689 129 D HA -0.245 4.395 4.640 -0.000 0.000 0.237 129 D C 0.745 177.032 176.300 -0.023 0.000 1.148 129 D CA 1.298 55.313 54.000 0.024 0.000 0.656 129 D CB -0.688 40.199 40.800 0.144 0.000 1.050 129 D HN 0.840 nan 8.370 nan 0.000 0.426 130 E N -2.165 118.008 120.200 -0.046 0.000 2.971 130 E HA -0.296 4.054 4.350 -0.000 0.000 0.278 130 E C 1.090 177.657 176.600 -0.055 0.000 1.009 130 E CA 0.799 57.171 56.400 -0.046 0.000 0.862 130 E CB -0.453 29.231 29.700 -0.026 0.000 1.436 130 E HN 0.384 nan 8.360 nan 0.000 0.434 131 K N -0.035 120.310 120.400 -0.092 0.000 2.314 131 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 131 K C 0.773 177.326 176.600 -0.079 0.000 1.045 131 K CA 0.553 56.763 56.287 -0.128 0.000 0.988 131 K CB 0.732 33.045 32.500 -0.312 0.000 0.783 131 K HN 0.011 nan 8.250 nan 0.000 0.484 132 V N 2.228 122.126 119.914 -0.027 0.000 2.407 132 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 132 V C -0.510 175.579 176.094 -0.008 0.000 1.018 132 V CA -1.198 61.107 62.300 0.009 0.000 0.842 132 V CB 1.747 33.610 31.823 0.067 0.000 0.996 132 V HN -0.061 nan 8.190 nan 0.000 0.426 133 K N 4.356 124.736 120.400 -0.033 0.000 2.185 133 K HA 0.643 4.963 4.320 -0.000 0.000 0.269 133 K C -1.025 175.403 176.600 -0.287 0.000 0.987 133 K CA -0.297 55.867 56.287 -0.204 0.000 0.865 133 K CB 1.638 33.959 32.500 -0.299 0.000 1.090 133 K HN 0.419 nan 8.250 nan 0.000 0.450 134 V N 5.652 125.372 119.914 -0.323 0.000 2.427 134 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 134 V C -0.768 175.036 176.094 -0.484 0.000 1.034 134 V CA -0.570 61.563 62.300 -0.278 0.000 0.893 134 V CB 0.463 32.248 31.823 -0.064 0.000 0.982 134 V HN 0.585 nan 8.190 nan 0.000 0.452 135 F N 2.284 122.180 119.950 -0.089 0.000 2.507 135 F HA 0.410 4.937 4.527 -0.000 0.000 0.325 135 F C 0.343 176.050 175.800 -0.155 0.000 1.116 135 F CA -0.652 57.322 58.000 -0.042 0.000 0.930 135 F CB 1.147 40.182 39.000 0.058 0.000 1.146 135 F HN 0.503 nan 8.300 nan 0.000 0.447 136 H N 2.285 121.328 119.070 -0.044 0.000 2.944 136 H HA 0.251 4.807 4.556 -0.000 0.000 0.278 136 H C -0.331 174.695 175.328 -0.503 0.000 1.083 136 H CA -0.060 55.852 56.048 -0.228 0.000 1.479 136 H CB 0.727 30.404 29.762 -0.143 0.000 1.486 136 H HN 0.742 nan 8.280 nan 0.000 0.493 137 T N 3.579 117.679 114.554 -0.757 0.000 3.466 137 T HA 0.192 4.542 4.350 -0.000 0.000 0.297 137 T C -2.653 171.173 174.700 -1.456 0.000 1.640 137 T CA -1.821 59.413 62.100 -1.444 0.000 1.631 137 T CB 0.947 69.258 68.868 -0.928 0.000 0.928 137 T HN 0.495 nan 8.240 nan 0.000 0.688 138 P HA 0.196 nan 4.420 nan 0.000 0.225 138 P C -0.742 176.061 177.300 -0.829 0.000 1.768 138 P CA -0.310 62.183 63.100 -1.011 0.000 0.943 138 P CB -0.412 30.755 31.700 -0.888 0.000 1.936 139 W N 0.712 121.873 121.300 -0.231 0.000 1.770 139 W HA 0.267 4.927 4.660 -0.000 0.000 0.299 139 W C 0.663 177.105 176.519 -0.128 0.000 0.803 139 W CA -0.285 56.960 57.345 -0.168 0.000 2.429 139 W CB -0.670 28.693 29.460 -0.161 0.000 2.381 139 W HN 0.463 nan 8.180 nan 0.000 0.496 140 H N -0.779 118.199 119.070 -0.152 0.000 1.797 140 H HA 0.310 4.866 4.556 -0.000 0.000 0.115 140 H C -0.741 174.536 175.328 -0.085 0.000 1.072 140 H CA 1.055 57.005 56.048 -0.162 0.000 0.424 140 H CB -0.001 29.526 29.762 -0.392 0.000 0.319 140 H HN -0.060 nan 8.280 nan 0.000 0.211 141 A N 0.456 123.195 122.820 -0.134 0.000 2.574 141 A HA 0.548 4.868 4.320 -0.000 0.000 0.297 141 A C 0.131 177.695 177.584 -0.032 0.000 1.062 141 A CA -0.266 51.730 52.037 -0.070 0.000 0.686 141 A CB 1.335 20.324 19.000 -0.019 0.000 1.285 141 A HN 0.283 nan 8.150 nan 0.000 0.403 142 R N 0.657 121.159 120.500 0.003 0.000 2.152 142 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 142 R C 1.217 177.550 176.300 0.054 0.000 1.117 142 R CA 1.612 57.712 56.100 0.000 0.000 0.981 142 R CB 0.177 30.500 30.300 0.039 0.000 0.870 142 R HN 0.817 nan 8.270 nan 0.000 0.451 143 E N 0.661 120.922 120.200 0.102 0.000 2.444 143 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 143 E C -0.216 176.431 176.600 0.079 0.000 1.041 143 E CA 0.022 56.486 56.400 0.105 0.000 0.883 143 E CB -0.159 29.725 29.700 0.307 0.000 1.024 143 E HN 0.300 nan 8.360 nan 0.000 0.470 144 H N 1.355 120.390 119.070 -0.060 0.000 2.764 144 H HA 0.273 4.829 4.556 -0.000 0.000 0.341 144 H C -0.641 174.598 175.328 -0.149 0.000 1.072 144 H CA 0.275 56.254 56.048 -0.116 0.000 1.444 144 H CB 0.506 30.110 29.762 -0.265 0.000 1.458 144 H HN 0.096 nan 8.280 nan 0.000 0.572 145 L N 3.316 124.223 121.223 -0.527 0.000 2.370 145 L HA 0.328 4.668 4.340 -0.000 0.000 0.266 145 L C -0.061 176.435 176.870 -0.624 0.000 1.002 145 L CA -0.743 53.814 54.840 -0.472 0.000 0.818 145 L CB 2.219 43.989 42.059 -0.482 0.000 1.325 145 L HN 0.504 nan 8.230 nan 0.000 0.418 146 S N 0.840 116.257 115.700 -0.473 0.000 2.566 146 S HA 0.790 5.260 4.470 -0.000 0.000 0.298 146 S C -1.140 173.263 174.600 -0.328 0.000 1.083 146 S CA -0.485 57.580 58.200 -0.226 0.000 0.978 146 S CB 1.644 64.926 63.200 0.137 0.000 1.073 146 S HN 0.266 nan 8.310 nan 0.000 0.491 147 F N 1.380 121.496 119.950 0.277 0.000 2.547 147 F HA 0.560 5.087 4.527 -0.000 0.000 0.316 147 F C -0.595 175.335 175.800 0.217 0.000 1.121 147 F CA -0.833 57.278 58.000 0.186 0.000 0.911 147 F CB 1.289 40.319 39.000 0.050 0.000 1.179 147 F HN 0.302 nan 8.300 nan 0.000 0.443 148 L N 4.960 126.417 121.223 0.390 0.000 2.296 148 L HA 0.685 5.025 4.340 -0.000 0.000 0.286 148 L C -1.295 175.656 176.870 0.134 0.000 1.023 148 L CA -0.386 54.623 54.840 0.283 0.000 0.812 148 L CB 0.953 43.248 42.059 0.394 0.000 1.223 148 L HN 0.516 nan 8.230 nan 0.000 0.421 149 L N 3.947 125.211 121.223 0.069 0.000 2.341 149 L HA 0.464 4.803 4.340 -0.000 0.000 0.278 149 L C -0.818 176.040 176.870 -0.020 0.000 1.005 149 L CA -0.783 54.053 54.840 -0.006 0.000 0.818 149 L CB 1.758 43.790 42.059 -0.046 0.000 1.259 149 L HN 0.490 nan 8.230 nan 0.000 0.418 150 D N 2.521 122.897 120.400 -0.040 0.000 2.479 150 D HA 0.194 4.834 4.640 -0.000 0.000 0.218 150 D C -0.144 176.127 176.300 -0.049 0.000 1.131 150 D CA -0.116 53.864 54.000 -0.034 0.000 0.916 150 D CB 0.809 41.593 40.800 -0.027 0.000 1.022 150 D HN 0.587 nan 8.370 nan 0.000 0.515 151 T N 0.257 114.780 114.554 -0.051 0.000 2.925 151 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 151 T C 1.051 175.713 174.700 -0.062 0.000 1.021 151 T CA -0.698 61.367 62.100 -0.058 0.000 1.042 151 T CB 2.090 70.916 68.868 -0.070 0.000 1.037 151 T HN 0.117 nan 8.240 nan 0.000 0.481 152 E N 1.616 121.770 120.200 -0.076 0.000 2.072 152 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 152 E C 1.857 178.380 176.600 -0.128 0.000 0.982 152 E CA 1.703 58.009 56.400 -0.157 0.000 0.803 152 E CB -0.119 29.415 29.700 -0.277 0.000 0.755 152 E HN 0.784 nan 8.360 nan 0.000 0.453 153 N N -0.227 118.418 118.700 -0.091 0.000 2.405 153 N HA 0.043 4.783 4.740 -0.000 0.000 0.175 153 N C 0.824 176.299 175.510 -0.058 0.000 1.051 153 N CA 1.032 54.039 53.050 -0.072 0.000 0.899 153 N CB 0.406 38.860 38.487 -0.055 0.000 1.000 153 N HN 0.159 nan 8.380 nan 0.000 0.451 154 A N -0.499 122.287 122.820 -0.058 0.000 2.585 154 A HA 0.636 4.956 4.320 -0.000 0.000 0.266 154 A C 1.081 178.635 177.584 -0.051 0.000 1.178 154 A CA 0.296 52.303 52.037 -0.052 0.000 0.966 154 A CB -0.193 18.776 19.000 -0.052 0.000 1.170 154 A HN 0.543 nan 8.150 nan 0.000 0.558 155 G N 0.471 109.239 108.800 -0.053 0.000 2.552 155 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 155 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 155 G C -0.023 174.853 174.900 -0.041 0.000 1.234 155 G CA 0.086 45.159 45.100 -0.046 0.000 0.944 155 G HN 0.654 nan 8.290 nan 0.000 0.568 156 R N -0.311 120.169 120.500 -0.034 0.000 2.248 156 R HA 0.487 4.827 4.340 -0.000 0.000 0.328 156 R C -0.412 175.867 176.300 -0.034 0.000 1.067 156 R CA -0.238 55.848 56.100 -0.024 0.000 0.924 156 R CB 0.876 31.167 30.300 -0.015 0.000 1.013 156 R HN 0.412 nan 8.270 nan 0.000 0.454 157 V N 5.644 125.542 119.914 -0.027 0.000 2.487 157 V HA 0.265 4.385 4.120 -0.000 0.000 0.298 157 V C -0.765 175.326 176.094 -0.005 0.000 1.028 157 V CA -0.917 61.358 62.300 -0.042 0.000 0.860 157 V CB 1.749 33.540 31.823 -0.052 0.000 0.991 157 V HN 0.494 nan 8.190 nan 0.000 0.427 158 L N 6.645 127.849 121.223 -0.032 0.000 2.262 158 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 158 L C -0.298 176.580 176.870 0.014 0.000 1.035 158 L CA -0.063 54.794 54.840 0.029 0.000 0.820 158 L CB 0.895 42.945 42.059 -0.015 0.000 1.204 158 L HN 0.425 nan 8.230 nan 0.000 0.424 159 I N 5.343 125.986 120.570 0.122 0.000 2.329 159 I HA 0.086 4.256 4.170 -0.000 0.000 0.295 159 I C 1.655 177.897 176.117 0.209 0.000 1.109 159 I CA 0.153 61.542 61.300 0.150 0.000 1.297 159 I CB 0.160 38.309 38.000 0.248 0.000 1.433 159 I HN 0.776 nan 8.210 nan 0.000 0.509 160 T N 2.575 117.220 114.554 0.151 0.000 2.857 160 T HA 0.123 4.472 4.350 -0.000 0.000 0.266 160 T C 1.182 176.057 174.700 0.292 0.000 1.048 160 T CA 0.567 62.805 62.100 0.229 0.000 1.139 160 T CB -0.219 68.780 68.868 0.217 0.000 0.874 160 T HN 0.885 nan 8.240 nan 0.000 0.455 161 G N 1.348 110.323 108.800 0.291 0.000 2.645 161 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 161 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 161 G C -0.122 174.940 174.900 0.269 0.000 1.322 161 G CA 0.110 45.431 45.100 0.370 0.000 0.898 161 G HN 0.354 nan 8.290 nan 0.000 0.573 162 D N 0.558 121.040 120.400 0.136 0.000 2.336 162 D HA 0.068 4.708 4.640 -0.000 0.000 0.229 162 D C 2.466 178.478 176.300 -0.481 0.000 1.061 162 D CA 0.730 54.539 54.000 -0.318 0.000 0.875 162 D CB -0.233 40.015 40.800 -0.920 0.000 0.904 162 D HN 0.617 nan 8.370 nan 0.000 0.525 163 I N -1.434 118.903 120.570 -0.389 0.000 2.493 163 I HA -0.077 4.093 4.170 -0.000 0.000 0.254 163 I C 0.250 176.375 176.117 0.014 0.000 1.160 163 I CA 0.826 62.030 61.300 -0.161 0.000 1.445 163 I CB -0.342 37.640 38.000 -0.030 0.000 1.086 163 I HN -0.118 nan 8.210 nan 0.000 0.433 164 T N -1.467 113.136 114.554 0.082 0.000 3.133 164 T HA 0.421 4.771 4.350 -0.000 0.000 0.368 164 T C -2.009 172.773 174.700 0.137 0.000 1.190 164 T CA -1.516 60.664 62.100 0.133 0.000 1.282 164 T CB 1.301 70.345 68.868 0.292 0.000 1.042 164 T HN -0.024 nan 8.240 nan 0.000 0.536 165 P HA -0.039 nan 4.420 nan 0.000 0.220 165 P C 0.112 177.427 177.300 0.026 0.000 1.148 165 P CA 1.037 64.204 63.100 0.112 0.000 0.803 165 P CB 0.047 31.797 31.700 0.083 0.000 0.782 166 N N -2.782 115.767 118.700 -0.251 0.000 3.039 166 N HA 0.214 4.954 4.740 -0.000 0.000 0.257 166 N C 0.579 175.470 175.510 -1.032 0.000 1.497 166 N CA -0.983 51.754 53.050 -0.523 0.000 0.861 166 N CB 0.301 38.665 38.487 -0.206 0.000 1.479 166 N HN -0.397 nan 8.380 nan 0.000 0.547 167 R N -0.492 119.429 120.500 -0.965 0.000 2.081 167 R HA 0.139 4.479 4.340 -0.000 0.000 0.235 167 R C 1.531 177.435 176.300 -0.660 0.000 1.131 167 R CA 1.377 56.913 56.100 -0.939 0.000 0.960 167 R CB -0.703 29.290 30.300 -0.512 0.000 0.856 167 R HN 0.476 nan 8.270 nan 0.000 0.436 168 L N 0.685 121.749 121.223 -0.266 0.000 2.083 168 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 168 L C 2.637 179.482 176.870 -0.043 0.000 1.083 168 L CA 1.600 56.434 54.840 -0.010 0.000 0.752 168 L CB -0.627 41.465 42.059 0.054 0.000 0.899 168 L HN 0.334 nan 8.230 nan 0.000 0.433 169 S N -0.903 114.723 115.700 -0.123 0.000 2.383 169 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 169 S C 2.024 176.590 174.600 -0.056 0.000 1.026 169 S CA 0.933 59.094 58.200 -0.065 0.000 0.981 169 S CB -0.792 62.373 63.200 -0.060 0.000 0.818 169 S HN 0.494 nan 8.310 nan 0.000 0.472 170 Y N 1.648 121.798 120.300 -0.251 0.000 2.163 170 Y HA -0.104 4.446 4.550 -0.000 0.000 0.288 170 Y C 2.037 177.881 175.900 -0.093 0.000 1.136 170 Y CA 1.380 59.386 58.100 -0.157 0.000 1.147 170 Y CB -0.744 37.633 38.460 -0.138 0.000 0.987 170 Y HN 0.191 nan 8.280 nan 0.000 0.509 171 Y N 0.906 121.103 120.300 -0.171 0.000 2.224 171 Y HA -0.220 4.330 4.550 -0.000 0.000 0.289 171 Y C 2.306 178.008 175.900 -0.329 0.000 1.146 171 Y CA 1.264 59.211 58.100 -0.256 0.000 1.182 171 Y CB -1.034 37.379 38.460 -0.079 0.000 0.983 171 Y HN 0.221 nan 8.280 nan 0.000 0.524 172 D N -0.174 120.148 120.400 -0.130 0.000 2.123 172 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 172 D C 2.208 178.185 176.300 -0.539 0.000 0.992 172 D CA 1.123 54.884 54.000 -0.398 0.000 0.833 172 D CB -0.214 40.541 40.800 -0.076 0.000 0.954 172 D HN 0.178 nan 8.370 nan 0.000 0.455 173 I N 1.151 121.526 120.570 -0.326 0.000 2.127 173 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 173 I C 2.648 178.566 176.117 -0.332 0.000 1.075 173 I CA 0.801 61.927 61.300 -0.290 0.000 1.334 173 I CB -1.217 36.658 38.000 -0.210 0.000 1.040 173 I HN 0.045 nan 8.210 nan 0.000 0.405 174 I N 0.646 120.980 120.570 -0.394 0.000 2.194 174 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 174 I C 2.239 178.201 176.117 -0.259 0.000 1.093 174 I CA 1.458 62.570 61.300 -0.313 0.000 1.355 174 I CB -0.383 37.429 38.000 -0.312 0.000 1.046 174 I HN 0.249 nan 8.210 nan 0.000 0.413 175 K N 0.538 120.732 120.400 -0.344 0.000 2.504 175 K HA 0.045 4.365 4.320 -0.000 0.000 0.195 175 K C 1.271 177.688 176.600 -0.307 0.000 1.036 175 K CA 0.760 56.856 56.287 -0.317 0.000 0.984 175 K CB 0.112 32.406 32.500 -0.343 0.000 0.788 175 K HN 0.553 nan 8.250 nan 0.000 0.488 176 G N 1.439 110.036 108.800 -0.339 0.000 2.159 176 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.227 176 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.227 176 G C 0.348 175.189 174.900 -0.098 0.000 0.986 176 G CA 0.356 45.351 45.100 -0.175 0.000 0.651 176 G HN 0.457 nan 8.290 nan 0.000 0.523 177 Y N -0.437 119.836 120.300 -0.045 0.000 2.641 177 Y HA 0.641 5.191 4.550 -0.000 0.000 0.248 177 Y C 1.147 177.023 175.900 -0.040 0.000 1.170 177 Y CA -1.013 57.064 58.100 -0.038 0.000 1.201 177 Y CB -0.452 37.991 38.460 -0.029 0.000 1.232 177 Y HN 0.398 nan 8.280 nan 0.000 0.537 178 G N 0.311 109.071 108.800 -0.066 0.000 2.531 178 G HA2 0.270 4.230 3.960 -0.000 0.000 0.281 178 G HA3 0.270 4.230 3.960 -0.000 0.000 0.281 178 G C -0.622 174.250 174.900 -0.047 0.000 1.382 178 G CA -0.595 44.489 45.100 -0.027 0.000 1.045 178 G HN 0.221 nan 8.290 nan 0.000 0.533 179 S N -1.337 114.325 115.700 -0.063 0.000 2.546 179 S HA 0.011 4.481 4.470 -0.000 0.000 0.290 179 S C 1.595 176.094 174.600 -0.169 0.000 1.262 179 S CA -0.472 57.660 58.200 -0.113 0.000 1.083 179 S CB 0.570 63.690 63.200 -0.133 0.000 0.859 179 S HN 0.377 nan 8.310 nan 0.000 0.495 180 V N 5.645 125.457 119.914 -0.171 0.000 2.407 180 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 180 V C 2.357 178.277 176.094 -0.291 0.000 1.055 180 V CA 1.956 64.146 62.300 -0.182 0.000 1.049 180 V CB -0.777 30.965 31.823 -0.135 0.000 0.662 180 V HN 0.790 nan 8.190 nan 0.000 0.455 181 Q N -0.422 119.096 119.800 -0.470 0.000 2.083 181 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 181 Q C 2.214 177.625 176.000 -0.981 0.000 0.969 181 Q CA 1.491 56.772 55.803 -0.870 0.000 0.838 181 Q CB -0.536 27.303 28.738 -1.498 0.000 0.900 181 Q HN 0.524 nan 8.270 nan 0.000 0.436 182 V N 0.873 120.383 119.914 -0.673 0.000 2.358 182 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 182 V C 2.197 178.232 176.094 -0.099 0.000 1.047 182 V CA 1.727 63.862 62.300 -0.274 0.000 1.035 182 V CB -0.521 31.267 31.823 -0.059 0.000 0.658 182 V HN 0.331 nan 8.190 nan 0.000 0.452 183 K N 0.555 120.866 120.400 -0.148 0.000 2.032 183 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 183 K C 2.184 178.720 176.600 -0.107 0.000 1.048 183 K CA 1.903 58.124 56.287 -0.110 0.000 0.927 183 K CB -0.373 32.052 32.500 -0.125 0.000 0.712 183 K HN 0.525 nan 8.250 nan 0.000 0.441 184 N N 0.007 118.624 118.700 -0.138 0.000 2.104 184 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 184 N C 1.922 177.404 175.510 -0.048 0.000 1.024 184 N CA 1.277 54.267 53.050 -0.100 0.000 0.853 184 N CB -0.149 38.265 38.487 -0.122 0.000 1.008 184 N HN 0.178 nan 8.380 nan 0.000 0.424 185 F N 1.969 121.808 119.950 -0.186 0.000 2.102 185 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 185 F C 2.151 177.881 175.800 -0.117 0.000 1.105 185 F CA 1.039 58.975 58.000 -0.105 0.000 1.239 185 F CB -0.559 38.452 39.000 0.019 0.000 0.991 185 F HN -0.018 nan 8.300 nan 0.000 0.474 186 L N -0.007 121.023 121.223 -0.322 0.000 2.083 186 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 186 L C 2.146 178.853 176.870 -0.272 0.000 1.083 186 L CA 1.441 56.066 54.840 -0.358 0.000 0.752 186 L CB -0.914 41.093 42.059 -0.088 0.000 0.899 186 L HN 0.085 nan 8.230 nan 0.000 0.433 187 D N -0.301 119.993 120.400 -0.176 0.000 2.144 187 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 187 D C 2.220 178.437 176.300 -0.138 0.000 0.984 187 D CA 0.883 54.809 54.000 -0.124 0.000 0.834 187 D CB -0.179 40.571 40.800 -0.084 0.000 0.955 187 D HN 0.199 nan 8.370 nan 0.000 0.465 188 R N 0.869 121.266 120.500 -0.171 0.000 2.073 188 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 188 R C 2.034 178.215 176.300 -0.199 0.000 1.134 188 R CA 1.008 57.023 56.100 -0.141 0.000 0.952 188 R CB -0.335 29.908 30.300 -0.095 0.000 0.850 188 R HN 0.039 nan 8.270 nan 0.000 0.433 189 V N 0.429 120.103 119.914 -0.400 0.000 2.407 189 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 189 V C 1.605 177.596 176.094 -0.172 0.000 1.055 189 V CA 1.556 63.640 62.300 -0.359 0.000 1.049 189 V CB -1.012 30.443 31.823 -0.612 0.000 0.662 189 V HN 0.835 nan 8.190 nan 0.000 0.455 190 G N -0.296 108.408 108.800 -0.160 0.000 2.553 190 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 190 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 190 G C 0.025 174.883 174.900 -0.071 0.000 1.277 190 G CA 0.249 45.297 45.100 -0.088 0.000 0.910 190 G HN 0.508 nan 8.290 nan 0.000 0.576 191 R N 0.808 121.283 120.500 -0.043 0.000 2.401 191 R HA 0.481 4.821 4.340 -0.000 0.000 0.299 191 R C 0.636 176.914 176.300 -0.036 0.000 1.064 191 R CA 0.552 56.633 56.100 -0.032 0.000 1.000 191 R CB -0.465 29.823 30.300 -0.019 0.000 0.973 191 R HN 0.786 nan 8.270 nan 0.000 0.438 192 I N -0.196 120.348 120.570 -0.043 0.000 3.145 192 I HA 0.363 4.533 4.170 -0.000 0.000 0.313 192 I C -0.210 175.878 176.117 -0.049 0.000 1.122 192 I CA -0.992 60.279 61.300 -0.048 0.000 0.987 192 I CB 2.413 40.372 38.000 -0.068 0.000 1.236 192 I HN 0.414 nan 8.210 nan 0.000 0.453 193 D N 1.230 121.599 120.400 -0.052 0.000 2.301 193 D HA 0.227 4.867 4.640 -0.000 0.000 0.206 193 D C -0.159 176.098 176.300 -0.072 0.000 0.979 193 D CA 1.232 55.201 54.000 -0.051 0.000 0.874 193 D CB 1.231 42.005 40.800 -0.044 0.000 0.968 193 D HN 0.260 nan 8.370 nan 0.000 0.510 194 L N 0.828 121.991 121.223 -0.100 0.000 2.526 194 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 194 L C -1.782 174.956 176.870 -0.219 0.000 0.943 194 L CA -0.430 54.324 54.840 -0.143 0.000 0.859 194 L CB 2.230 44.221 42.059 -0.113 0.000 1.313 194 L HN -0.239 nan 8.230 nan 0.000 0.406 195 L N 5.331 126.340 121.223 -0.357 0.000 2.272 195 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 195 L C -0.709 175.718 176.870 -0.738 0.000 1.032 195 L CA -0.734 53.749 54.840 -0.596 0.000 0.810 195 L CB 1.655 43.172 42.059 -0.903 0.000 1.205 195 L HN 0.305 nan 8.230 nan 0.000 0.422 196 V N 4.403 123.997 119.914 -0.533 0.000 2.311 196 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 196 V C -0.044 175.850 176.094 -0.333 0.000 1.022 196 V CA -0.470 61.607 62.300 -0.372 0.000 0.830 196 V CB 0.510 32.244 31.823 -0.148 0.000 1.012 196 V HN 0.347 nan 8.190 nan 0.000 0.452 197 F N 6.818 126.750 119.950 -0.029 0.000 2.382 197 F HA 0.400 4.927 4.527 -0.000 0.000 0.331 197 F C -0.838 174.938 175.800 -0.039 0.000 1.121 197 F CA -2.273 55.716 58.000 -0.018 0.000 1.183 197 F CB 0.441 39.419 39.000 -0.036 0.000 1.207 197 F HN 0.293 nan 8.300 nan 0.000 0.555 198 P HA -0.084 nan 4.420 nan 0.000 0.231 198 P C 0.210 177.155 177.300 -0.592 0.000 1.168 198 P CA 1.565 64.571 63.100 -0.156 0.000 0.779 198 P CB 0.390 32.100 31.700 0.016 0.000 0.844 199 H N -0.953 118.144 119.070 0.045 0.000 2.767 199 H HA 0.415 4.971 4.556 -0.000 0.000 0.235 199 H C -0.581 174.717 175.328 -0.051 0.000 1.256 199 H CA -0.223 55.775 56.048 -0.083 0.000 0.957 199 H CB 0.742 30.445 29.762 -0.099 0.000 2.117 199 H HN 0.159 nan 8.280 nan 0.000 0.602 200 D N -0.064 120.380 120.400 0.072 0.000 2.710 200 D HA 0.389 5.029 4.640 -0.000 0.000 0.276 200 D C -0.654 175.736 176.300 0.150 0.000 1.267 200 D CA -0.464 53.590 54.000 0.090 0.000 0.772 200 D CB 1.705 42.517 40.800 0.020 0.000 1.299 200 D HN 0.157 nan 8.370 nan 0.000 0.421 201 A N 1.432 124.335 122.820 0.139 0.000 2.445 201 A HA 0.543 4.863 4.320 -0.000 0.000 0.242 201 A C -2.160 175.540 177.584 0.194 0.000 1.075 201 A CA -0.566 51.552 52.037 0.135 0.000 0.777 201 A CB -0.232 18.833 19.000 0.108 0.000 1.013 201 A HN 0.383 nan 8.150 nan 0.000 0.493 202 P HA 0.386 nan 4.420 nan 0.000 0.273 202 P C -0.978 176.334 177.300 0.020 0.000 1.250 202 P CA -0.158 62.932 63.100 -0.016 0.000 0.793 202 P CB 0.720 32.370 31.700 -0.082 0.000 1.011 203 L N 0.424 121.590 121.223 -0.094 0.000 2.431 203 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 203 L C -0.392 176.412 176.870 -0.110 0.000 0.978 203 L CA -1.040 53.786 54.840 -0.024 0.000 0.822 203 L CB 1.988 44.100 42.059 0.089 0.000 1.310 203 L HN 0.173 nan 8.230 nan 0.000 0.409 204 K N 6.270 126.649 120.400 -0.036 0.000 2.349 204 K HA 0.421 4.741 4.320 -0.000 0.000 0.289 204 K C -2.343 174.253 176.600 -0.007 0.000 1.064 204 K CA -1.150 55.117 56.287 -0.034 0.000 0.947 204 K CB 0.543 33.043 32.500 -0.000 0.000 1.007 204 K HN 0.357 nan 8.250 nan 0.000 0.478 205 P HA 0.024 nan 4.420 nan 0.000 0.272 205 P C -0.777 176.593 177.300 0.117 0.000 1.230 205 P CA -0.156 62.971 63.100 0.044 0.000 0.788 205 P CB 0.480 32.185 31.700 0.008 0.000 0.949 206 E N 0.428 120.752 120.200 0.206 0.000 2.437 206 E HA 0.044 4.394 4.350 -0.000 0.000 0.263 206 E C 0.559 177.210 176.600 0.085 0.000 1.030 206 E CA -0.087 56.398 56.400 0.142 0.000 0.934 206 E CB -0.012 29.775 29.700 0.146 0.000 0.943 206 E HN 0.149 nan 8.360 nan 0.000 0.444 207 V N 0.000 119.946 119.914 0.054 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.319 62.300 0.031 0.000 1.235 207 V CB 0.000 31.835 31.823 0.021 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556