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 1dwp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAHFVLIH TICHGAWIWH KLKPALERAG HKVTALDMAA SGIDPRQIEQ DATA SEQUENCE INSFDEYSEP LLTFLEKLPQ GEKVIIVGES CAGLNIAIAA DRYVDKIAAG DATA SEQUENCE VFHNSLLPDT VHSPSYTVEK LLESFPDWRD TEYFTFTNIT GETITTMKLG DATA SEQUENCE FVLLRENLFT KCTDGEYELA KMVMRKGSLF QNVLAQRPKF TEKGYGSIKK DATA SEQUENCE VYIWTDQDKI FLPDFQRWQI ANYKPDKVYQ VQGGDHKLQL TKTEEVAHIL DATA SEQUENCE QEVADAYA 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 1.400 121.364 119.914 0.082 0.000 2.732 2 V HA 1.009 5.129 4.120 -0.000 0.000 0.310 2 V C 0.045 176.232 176.094 0.155 0.000 1.053 2 V CA -0.148 62.200 62.300 0.081 0.000 0.957 2 V CB 1.937 33.797 31.823 0.061 0.000 1.018 2 V HN 0.988 nan 8.190 nan 0.000 0.452 3 T N 2.725 117.355 114.554 0.126 0.000 2.875 3 T HA 0.893 5.243 4.350 -0.000 0.000 0.284 3 T C -0.086 174.762 174.700 0.247 0.000 0.995 3 T CA 0.014 62.254 62.100 0.234 0.000 1.060 3 T CB 1.397 70.302 68.868 0.061 0.000 0.967 3 T HN 1.823 nan 8.240 nan 0.000 0.476 4 A N 1.435 124.452 122.820 0.329 0.000 2.485 4 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 4 A C -0.996 176.542 177.584 -0.077 0.000 1.147 4 A CA -1.018 50.966 52.037 -0.087 0.000 0.750 4 A CB 1.108 19.800 19.000 -0.513 0.000 1.331 4 A HN 1.100 nan 8.150 nan 0.000 0.419 5 H N 0.287 119.197 119.070 -0.267 0.000 2.541 5 H HA 0.588 5.144 4.556 -0.000 0.000 0.316 5 H C -1.626 173.503 175.328 -0.332 0.000 1.043 5 H CA -0.544 55.413 56.048 -0.152 0.000 1.232 5 H CB 0.404 30.137 29.762 -0.048 0.000 1.406 5 H HN 0.431 nan 8.280 nan 0.000 0.469 6 F N 4.365 124.357 119.950 0.070 0.000 2.420 6 F HA 0.276 4.803 4.527 -0.000 0.000 0.342 6 F C -0.240 175.430 175.800 -0.216 0.000 1.113 6 F CA -0.772 57.141 58.000 -0.145 0.000 1.059 6 F CB 1.643 40.517 39.000 -0.211 0.000 1.128 6 F HN 0.238 nan 8.300 nan 0.000 0.475 7 V N 5.462 125.272 119.914 -0.173 0.000 2.334 7 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 7 V C -0.202 175.667 176.094 -0.375 0.000 1.016 7 V CA -0.718 61.388 62.300 -0.324 0.000 0.832 7 V CB 1.203 32.809 31.823 -0.362 0.000 0.999 7 V HN 0.525 nan 8.190 nan 0.000 0.439 8 L N 6.029 126.930 121.223 -0.536 0.000 2.275 8 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 8 L C -0.608 175.924 176.870 -0.564 0.000 1.046 8 L CA -0.410 53.857 54.840 -0.954 0.000 0.805 8 L CB 1.227 42.247 42.059 -1.732 0.000 1.193 8 L HN 0.389 nan 8.230 nan 0.000 0.426 9 I N 3.517 123.955 120.570 -0.220 0.000 2.411 9 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 9 I C 0.505 176.832 176.117 0.350 0.000 1.012 9 I CA -0.544 60.787 61.300 0.052 0.000 1.119 9 I CB 0.952 38.907 38.000 -0.074 0.000 1.261 9 I HN 0.665 nan 8.210 nan 0.000 0.448 10 H N 3.521 122.826 119.070 0.391 0.000 2.767 10 H HA 0.187 4.743 4.556 -0.000 0.000 0.380 10 H C -0.443 174.933 175.328 0.080 0.000 1.409 10 H CA -0.087 56.000 56.048 0.066 0.000 1.463 10 H CB 0.787 30.494 29.762 -0.092 0.000 1.514 10 H HN 0.487 nan 8.280 nan 0.000 0.619 11 T N 0.055 114.670 114.554 0.101 0.000 2.897 11 T HA 0.416 4.766 4.350 -0.000 0.000 0.278 11 T C 0.813 175.801 174.700 0.481 0.000 0.981 11 T CA -0.632 61.585 62.100 0.195 0.000 0.973 11 T CB 0.184 69.072 68.868 0.033 0.000 1.092 11 T HN 0.583 nan 8.240 nan 0.000 0.543 12 I N 0.344 121.191 120.570 0.461 0.000 2.872 12 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 12 I C 1.053 177.492 176.117 0.536 0.000 1.216 12 I CA -0.631 60.937 61.300 0.446 0.000 1.424 12 I CB -0.470 37.684 38.000 0.255 0.000 1.351 12 I HN 0.898 nan 8.210 nan 0.000 0.592 13 C N 1.003 120.569 119.300 0.443 0.000 5.812 13 C HA -0.219 4.240 4.460 -0.000 0.000 0.308 13 C C 1.061 176.245 174.990 0.323 0.000 2.271 13 C CA 1.378 60.602 59.018 0.344 0.000 2.025 13 C CB -3.344 24.579 27.740 0.305 0.000 3.036 13 C HN 1.018 nan 8.230 nan 0.000 0.372 14 H N 0.081 119.330 119.070 0.298 0.000 3.039 14 H HA 0.694 5.249 4.556 -0.000 0.000 0.234 14 H C 0.815 175.951 175.328 -0.319 0.000 1.570 14 H CA 0.995 57.114 56.048 0.119 0.000 1.674 14 H CB 0.076 29.737 29.762 -0.168 0.000 1.538 14 H HN 0.662 nan 8.280 nan 0.000 0.963 15 G N -2.158 106.119 108.800 -0.871 0.000 2.600 15 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 15 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 15 G C 0.244 174.666 174.900 -0.797 0.000 1.408 15 G CA -0.208 44.312 45.100 -0.966 0.000 0.782 15 G HN 0.642 nan 8.290 nan 0.000 0.482 16 A N -0.044 122.649 122.820 -0.212 0.000 1.997 16 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 16 A C 2.050 179.674 177.584 0.067 0.000 1.172 16 A CA 2.403 54.495 52.037 0.092 0.000 0.645 16 A CB -1.194 17.893 19.000 0.145 0.000 0.813 16 A HN 1.283 nan 8.150 nan 0.000 0.454 17 W N 0.714 122.061 121.300 0.078 0.000 2.321 17 W HA -0.243 4.417 4.660 -0.000 0.000 0.285 17 W C 1.158 177.753 176.519 0.127 0.000 1.213 17 W CA 1.362 58.753 57.345 0.076 0.000 1.205 17 W CB -1.166 28.285 29.460 -0.014 0.000 1.134 17 W HN 0.399 nan 8.180 nan 0.000 0.549 18 I N -1.460 118.735 120.570 -0.626 0.000 2.756 18 I HA -0.097 4.073 4.170 -0.000 0.000 0.262 18 I C 1.499 177.387 176.117 -0.382 0.000 1.225 18 I CA 0.988 61.955 61.300 -0.555 0.000 1.472 18 I CB -1.228 36.173 38.000 -0.998 0.000 1.094 18 I HN -0.130 nan 8.210 nan 0.000 0.454 19 W N 2.049 123.301 121.300 -0.081 0.000 3.400 19 W HA 0.143 4.802 4.660 -0.000 0.000 0.347 19 W C 2.250 178.762 176.519 -0.012 0.000 1.218 19 W CA -0.226 57.065 57.345 -0.090 0.000 1.837 19 W CB -0.621 28.772 29.460 -0.112 0.000 1.067 19 W HN 0.297 nan 8.180 nan 0.000 0.701 20 H N -0.278 118.899 119.070 0.178 0.000 2.521 20 H HA 0.036 4.592 4.556 -0.000 0.000 0.286 20 H C 1.298 176.696 175.328 0.117 0.000 1.034 20 H CA 0.983 57.124 56.048 0.154 0.000 1.278 20 H CB 0.060 29.917 29.762 0.158 0.000 1.386 20 H HN 0.180 nan 8.280 nan 0.000 0.567 21 K N 0.074 120.268 120.400 -0.343 0.000 2.244 21 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 21 K C 2.239 178.799 176.600 -0.066 0.000 1.052 21 K CA 0.189 56.330 56.287 -0.244 0.000 0.980 21 K CB 0.030 32.349 32.500 -0.302 0.000 0.838 21 K HN 0.169 nan 8.250 nan 0.000 0.481 22 L N 2.490 123.713 121.223 0.000 0.000 2.109 22 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 22 L C 2.411 179.281 176.870 0.001 0.000 1.086 22 L CA 1.754 56.612 54.840 0.031 0.000 0.760 22 L CB -0.362 41.783 42.059 0.143 0.000 0.910 22 L HN 0.025 nan 8.230 nan 0.000 0.437 23 K N -0.024 120.398 120.400 0.037 0.000 2.009 23 K HA -0.141 4.178 4.320 -0.000 0.000 0.210 23 K C -0.603 176.006 176.600 0.015 0.000 1.049 23 K CA 1.970 58.262 56.287 0.010 0.000 0.929 23 K CB -1.105 31.425 32.500 0.050 0.000 0.714 23 K HN 0.307 nan 8.250 nan 0.000 0.440 24 P HA -0.148 nan 4.420 nan 0.000 0.217 24 P C 1.056 178.362 177.300 0.011 0.000 1.150 24 P CA 1.848 64.962 63.100 0.023 0.000 0.832 24 P CB -0.044 31.674 31.700 0.030 0.000 0.787 25 A N 0.442 123.261 122.820 -0.001 0.000 1.883 25 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 25 A C 2.472 180.057 177.584 0.002 0.000 1.186 25 A CA 1.544 53.577 52.037 -0.007 0.000 0.624 25 A CB -1.653 17.336 19.000 -0.018 0.000 0.822 25 A HN 0.136 nan 8.150 nan 0.000 0.444 26 L N -0.918 120.300 121.223 -0.008 0.000 2.093 26 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 26 L C 2.542 179.481 176.870 0.115 0.000 1.085 26 L CA 1.518 56.388 54.840 0.050 0.000 0.755 26 L CB -0.507 41.501 42.059 -0.086 0.000 0.904 26 L HN 0.476 nan 8.230 nan 0.000 0.435 27 E N -0.264 119.972 120.200 0.060 0.000 2.208 27 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 27 E C 2.242 178.847 176.600 0.008 0.000 0.988 27 E CA 0.443 56.871 56.400 0.047 0.000 0.828 27 E CB 0.031 29.751 29.700 0.035 0.000 0.763 27 E HN 0.371 nan 8.360 nan 0.000 0.478 28 R N 0.430 120.931 120.500 0.001 0.000 2.159 28 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 28 R C 1.783 178.056 176.300 -0.046 0.000 1.131 28 R CA 1.071 57.161 56.100 -0.017 0.000 0.982 28 R CB -0.089 30.203 30.300 -0.012 0.000 0.868 28 R HN 0.035 nan 8.270 nan 0.000 0.453 29 A N -0.234 122.543 122.820 -0.071 0.000 2.337 29 A HA 0.281 4.601 4.320 -0.000 0.000 0.227 29 A C 1.229 178.639 177.584 -0.290 0.000 1.259 29 A CA 0.578 52.511 52.037 -0.172 0.000 0.870 29 A CB -0.001 18.888 19.000 -0.185 0.000 0.927 29 A HN 0.424 nan 8.150 nan 0.000 0.497 30 G N -0.922 107.779 108.800 -0.166 0.000 2.179 30 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 30 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 30 G C 0.183 175.039 174.900 -0.074 0.000 0.977 30 G CA 0.332 45.358 45.100 -0.124 0.000 0.641 30 G HN 0.664 nan 8.290 nan 0.000 0.533 31 H N 0.307 119.427 119.070 0.082 0.000 2.607 31 H HA 0.436 4.992 4.556 -0.000 0.000 0.367 31 H C 0.628 176.014 175.328 0.097 0.000 1.181 31 H CA 0.359 56.493 56.048 0.144 0.000 1.402 31 H CB 1.038 30.982 29.762 0.303 0.000 1.474 31 H HN 0.374 nan 8.280 nan 0.000 0.596 32 K N 1.269 121.793 120.400 0.207 0.000 2.130 32 K HA 0.444 4.764 4.320 -0.000 0.000 0.268 32 K C -1.272 175.424 176.600 0.161 0.000 0.983 32 K CA -0.589 55.722 56.287 0.040 0.000 0.893 32 K CB 0.824 33.188 32.500 -0.227 0.000 1.066 32 K HN 0.244 nan 8.250 nan 0.000 0.450 33 V N 2.718 122.696 119.914 0.107 0.000 2.638 33 V HA 0.308 4.427 4.120 -0.000 0.000 0.306 33 V C -0.826 175.311 176.094 0.071 0.000 1.052 33 V CA -0.824 61.556 62.300 0.134 0.000 0.885 33 V CB 2.066 33.920 31.823 0.053 0.000 0.999 33 V HN 0.855 nan 8.190 nan 0.000 0.424 34 T N 4.070 118.652 114.554 0.046 0.000 2.791 34 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 34 T C -0.137 174.424 174.700 -0.231 0.000 0.999 34 T CA -0.271 61.770 62.100 -0.098 0.000 0.952 34 T CB 1.447 70.187 68.868 -0.212 0.000 0.938 34 T HN 0.923 nan 8.240 nan 0.000 0.444 35 A N 4.599 127.321 122.820 -0.164 0.000 2.273 35 A HA 0.787 5.107 4.320 -0.000 0.000 0.315 35 A C -0.539 177.004 177.584 -0.068 0.000 1.256 35 A CA -0.625 51.330 52.037 -0.137 0.000 0.851 35 A CB 0.320 19.319 19.000 -0.002 0.000 1.172 35 A HN 0.825 nan 8.150 nan 0.000 0.508 36 L N 1.918 123.094 121.223 -0.079 0.000 2.331 36 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 36 L C -0.632 176.307 176.870 0.115 0.000 1.022 36 L CA -1.028 53.788 54.840 -0.040 0.000 0.812 36 L CB 1.735 43.702 42.059 -0.154 0.000 1.257 36 L HN 0.542 nan 8.230 nan 0.000 0.435 37 D N 2.339 122.801 120.400 0.104 0.000 2.256 37 D HA 0.372 5.012 4.640 -0.000 0.000 0.250 37 D C 0.059 176.444 176.300 0.141 0.000 1.093 37 D CA -0.225 53.879 54.000 0.173 0.000 0.882 37 D CB 1.480 42.335 40.800 0.091 0.000 1.185 37 D HN 0.175 nan 8.370 nan 0.000 0.437 38 M N 0.734 120.483 119.600 0.247 0.000 2.219 38 M HA 0.398 4.878 4.480 -0.000 0.000 0.280 38 M C 0.441 176.673 176.300 -0.114 0.000 1.189 38 M CA -0.899 54.274 55.300 -0.211 0.000 1.010 38 M CB 0.289 32.403 32.600 -0.810 0.000 1.422 38 M HN 0.328 nan 8.290 nan 0.000 0.504 39 A N 0.789 123.486 122.820 -0.205 0.000 2.498 39 A HA 0.442 4.762 4.320 -0.000 0.000 0.239 39 A C 0.935 178.639 177.584 0.200 0.000 1.068 39 A CA 0.445 52.498 52.037 0.028 0.000 0.766 39 A CB -0.572 18.459 19.000 0.052 0.000 1.003 39 A HN 1.515 nan 8.150 nan 0.000 0.497 40 A N 1.965 124.883 122.820 0.164 0.000 2.799 40 A HA -0.060 4.259 4.320 -0.000 0.000 0.287 40 A C 0.633 178.351 177.584 0.223 0.000 1.484 40 A CA 1.258 53.401 52.037 0.177 0.000 0.813 40 A CB -2.322 16.795 19.000 0.196 0.000 1.009 40 A HN 1.614 nan 8.150 nan 0.000 0.545 41 S N -1.914 113.919 115.700 0.220 0.000 2.599 41 S HA 0.835 5.305 4.470 -0.000 0.000 0.294 41 S C 1.177 175.846 174.600 0.116 0.000 1.094 41 S CA 0.183 58.518 58.200 0.225 0.000 0.931 41 S CB 1.731 65.169 63.200 0.397 0.000 1.093 41 S HN 2.349 nan 8.310 nan 0.000 0.488 42 G N 1.878 110.748 108.800 0.117 0.000 2.651 42 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.315 42 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.315 42 G C 0.543 175.513 174.900 0.116 0.000 1.258 42 G CA 0.755 45.966 45.100 0.186 0.000 1.002 42 G HN 1.336 nan 8.290 nan 0.000 0.551 43 I N -0.623 120.002 120.570 0.092 0.000 3.891 43 I HA 0.453 4.623 4.170 -0.000 0.000 0.331 43 I C 0.411 176.558 176.117 0.048 0.000 1.406 43 I CA 0.238 61.570 61.300 0.053 0.000 1.139 43 I CB 0.031 38.054 38.000 0.038 0.000 1.056 43 I HN 0.323 nan 8.210 nan 0.000 0.399 44 D N 3.775 124.212 120.400 0.061 0.000 2.488 44 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 44 D C -0.980 175.346 176.300 0.044 0.000 1.138 44 D CA -1.057 52.975 54.000 0.054 0.000 0.873 44 D CB 1.065 41.906 40.800 0.068 0.000 1.183 44 D HN 0.143 nan 8.370 nan 0.000 0.458 45 P HA -0.051 nan 4.420 nan 0.000 0.233 45 P C -0.094 177.218 177.300 0.020 0.000 1.167 45 P CA 0.405 63.518 63.100 0.021 0.000 0.770 45 P CB 0.382 32.091 31.700 0.016 0.000 0.837 46 R N 0.482 121.000 120.500 0.031 0.000 2.539 46 R HA 0.222 4.562 4.340 -0.000 0.000 0.275 46 R C 0.711 177.028 176.300 0.028 0.000 1.077 46 R CA -0.280 55.837 56.100 0.029 0.000 1.097 46 R CB 0.385 30.711 30.300 0.044 0.000 1.018 46 R HN 0.109 nan 8.270 nan 0.000 0.483 47 Q N 1.581 121.380 119.800 -0.001 0.000 2.221 47 Q HA 0.082 4.422 4.340 -0.000 0.000 0.242 47 Q C 0.939 176.923 176.000 -0.026 0.000 0.940 47 Q CA -0.380 55.409 55.803 -0.025 0.000 0.896 47 Q CB 1.239 29.935 28.738 -0.070 0.000 1.226 47 Q HN 0.520 nan 8.270 nan 0.000 0.463 48 I N 1.470 122.025 120.570 -0.026 0.000 2.454 48 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 48 I C 1.084 177.093 176.117 -0.180 0.000 1.156 48 I CA 1.485 62.800 61.300 0.025 0.000 1.433 48 I CB 0.112 38.155 38.000 0.072 0.000 1.082 48 I HN 0.578 nan 8.210 nan 0.000 0.432 49 E N 0.004 119.910 120.200 -0.489 0.000 2.478 49 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 49 E C 1.718 177.922 176.600 -0.660 0.000 1.046 49 E CA 0.828 56.513 56.400 -1.193 0.000 0.870 49 E CB -0.275 28.913 29.700 -0.854 0.000 0.818 49 E HN 0.780 nan 8.360 nan 0.000 0.527 50 Q N -0.082 119.584 119.800 -0.223 0.000 2.282 50 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 50 Q C -0.028 176.018 176.000 0.077 0.000 0.878 50 Q CA -0.033 55.739 55.803 -0.051 0.000 0.944 50 Q CB 0.477 29.198 28.738 -0.028 0.000 1.100 50 Q HN 0.016 nan 8.270 nan 0.000 0.509 51 I N 1.801 122.474 120.570 0.173 0.000 2.385 51 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 51 I C -0.024 176.324 176.117 0.385 0.000 0.988 51 I CA -0.710 60.734 61.300 0.240 0.000 1.265 51 I CB 1.356 39.551 38.000 0.325 0.000 1.388 51 I HN 0.243 nan 8.210 nan 0.000 0.480 52 N N 2.258 121.056 118.700 0.164 0.000 2.197 52 N HA 0.072 4.812 4.740 -0.000 0.000 0.201 52 N C -0.290 175.222 175.510 0.003 0.000 1.148 52 N CA -0.120 53.056 53.050 0.209 0.000 0.883 52 N CB 0.636 39.215 38.487 0.153 0.000 1.012 52 N HN 0.737 nan 8.380 nan 0.000 0.507 53 S N -1.915 113.504 115.700 -0.468 0.000 2.611 53 S HA 0.274 4.744 4.470 -0.000 0.000 0.268 53 S C -0.148 173.892 174.600 -0.933 0.000 1.156 53 S CA -0.843 57.022 58.200 -0.559 0.000 0.817 53 S CB 0.373 63.499 63.200 -0.124 0.000 1.122 53 S HN -0.032 nan 8.310 nan 0.000 0.466 54 F N 1.311 120.927 119.950 -0.558 0.000 2.293 54 F HA 0.062 4.588 4.527 -0.000 0.000 0.300 54 F C 1.587 177.406 175.800 0.031 0.000 1.086 54 F CA 1.705 59.613 58.000 -0.153 0.000 1.375 54 F CB -0.248 38.831 39.000 0.131 0.000 1.045 54 F HN 0.731 nan 8.300 nan 0.000 0.516 55 D N -0.229 120.267 120.400 0.160 0.000 2.144 55 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 55 D C 2.053 178.374 176.300 0.034 0.000 0.978 55 D CA 1.315 55.394 54.000 0.133 0.000 0.833 55 D CB -0.124 40.746 40.800 0.116 0.000 0.961 55 D HN 0.360 nan 8.370 nan 0.000 0.470 56 E N -0.601 119.576 120.200 -0.038 0.000 2.106 56 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 56 E C 1.692 178.267 176.600 -0.042 0.000 0.984 56 E CA 0.484 56.862 56.400 -0.038 0.000 0.806 56 E CB -0.142 29.528 29.700 -0.050 0.000 0.750 56 E HN 0.403 nan 8.360 nan 0.000 0.458 57 Y N 1.523 121.672 120.300 -0.252 0.000 2.207 57 Y HA -0.197 4.352 4.550 -0.000 0.000 0.287 57 Y C 1.984 177.781 175.900 -0.173 0.000 1.156 57 Y CA 1.521 59.480 58.100 -0.236 0.000 1.182 57 Y CB -0.066 38.132 38.460 -0.437 0.000 0.979 57 Y HN -0.130 nan 8.280 nan 0.000 0.521 58 S N 0.871 116.426 115.700 -0.242 0.000 2.607 58 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 58 S C 1.752 176.283 174.600 -0.115 0.000 0.969 58 S CA 0.600 58.679 58.200 -0.202 0.000 0.927 58 S CB -0.325 62.882 63.200 0.011 0.000 0.772 58 S HN 0.551 nan 8.310 nan 0.000 0.533 59 E N 2.494 122.641 120.200 -0.087 0.000 2.070 59 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 59 E C -1.122 175.465 176.600 -0.022 0.000 1.004 59 E CA 1.729 58.115 56.400 -0.024 0.000 0.805 59 E CB -1.203 28.489 29.700 -0.012 0.000 0.744 59 E HN 0.331 nan 8.360 nan 0.000 0.451 60 P HA -0.141 nan 4.420 nan 0.000 0.216 60 P C 1.698 178.999 177.300 0.002 0.000 1.150 60 P CA 0.986 64.074 63.100 -0.020 0.000 0.837 60 P CB -0.184 31.489 31.700 -0.045 0.000 0.786 61 L N -0.888 120.310 121.223 -0.042 0.000 2.027 61 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 61 L C 2.110 178.998 176.870 0.030 0.000 1.074 61 L CA 1.813 56.644 54.840 -0.015 0.000 0.745 61 L CB -1.392 40.637 42.059 -0.051 0.000 0.898 61 L HN -0.114 nan 8.230 nan 0.000 0.433 62 L N -1.298 119.950 121.223 0.041 0.000 2.093 62 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 62 L C 2.304 179.170 176.870 -0.006 0.000 1.085 62 L CA 1.551 56.438 54.840 0.078 0.000 0.755 62 L CB -1.113 41.064 42.059 0.196 0.000 0.904 62 L HN 0.271 nan 8.230 nan 0.000 0.435 63 T N -0.162 114.410 114.554 0.031 0.000 2.737 63 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 63 T C 1.619 176.304 174.700 -0.024 0.000 1.038 63 T CA 1.283 63.393 62.100 0.018 0.000 1.144 63 T CB -0.358 68.535 68.868 0.042 0.000 0.866 63 T HN 0.202 nan 8.240 nan 0.000 0.434 64 F N 1.829 121.709 119.950 -0.117 0.000 2.065 64 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 64 F C 1.945 177.620 175.800 -0.209 0.000 1.112 64 F CA 1.331 59.254 58.000 -0.129 0.000 1.212 64 F CB -0.497 38.432 39.000 -0.117 0.000 0.975 64 F HN 0.047 nan 8.300 nan 0.000 0.476 65 L N -0.132 120.900 121.223 -0.318 0.000 2.093 65 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 65 L C 2.426 178.852 176.870 -0.741 0.000 1.085 65 L CA 1.632 56.100 54.840 -0.621 0.000 0.755 65 L CB -0.763 40.782 42.059 -0.857 0.000 0.904 65 L HN 0.168 nan 8.230 nan 0.000 0.435 66 E N 1.044 120.887 120.200 -0.594 0.000 2.118 66 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 66 E C 1.843 178.341 176.600 -0.170 0.000 0.992 66 E CA 1.573 57.853 56.400 -0.200 0.000 0.804 66 E CB 0.038 29.744 29.700 0.009 0.000 0.741 66 E HN 0.300 nan 8.360 nan 0.000 0.458 67 K N -0.294 119.956 120.400 -0.249 0.000 2.444 67 K HA 0.158 4.477 4.320 -0.000 0.000 0.193 67 K C 0.162 176.584 176.600 -0.297 0.000 1.024 67 K CA -0.267 55.885 56.287 -0.225 0.000 1.077 67 K CB 0.181 32.558 32.500 -0.205 0.000 0.833 67 K HN 0.157 nan 8.250 nan 0.000 0.517 68 L N 3.163 124.145 121.223 -0.402 0.000 2.540 68 L HA 0.041 4.380 4.340 -0.000 0.000 0.276 68 L C -2.159 174.601 176.870 -0.184 0.000 1.212 68 L CA -1.637 52.989 54.840 -0.358 0.000 0.893 68 L CB 0.358 42.223 42.059 -0.324 0.000 1.138 68 L HN -0.132 nan 8.230 nan 0.000 0.491 69 P HA -0.029 nan 4.420 nan 0.000 0.268 69 P C -0.792 176.476 177.300 -0.054 0.000 1.204 69 P CA -0.165 62.891 63.100 -0.074 0.000 0.768 69 P CB 0.385 32.053 31.700 -0.054 0.000 0.842 70 Q N 2.060 121.838 119.800 -0.037 0.000 2.308 70 Q HA 0.096 4.436 4.340 -0.000 0.000 0.313 70 Q C 1.202 177.193 176.000 -0.015 0.000 1.075 70 Q CA 1.500 57.291 55.803 -0.020 0.000 0.995 70 Q CB -0.584 28.146 28.738 -0.013 0.000 1.107 70 Q HN 0.847 nan 8.270 nan 0.000 0.380 71 G N 3.212 112.006 108.800 -0.010 0.000 2.241 71 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 71 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 71 G C -0.249 174.647 174.900 -0.008 0.000 0.998 71 G CA 0.189 45.286 45.100 -0.006 0.000 0.621 71 G HN 0.638 nan 8.290 nan 0.000 0.519 72 E N 1.085 121.276 120.200 -0.015 0.000 2.331 72 E HA 0.535 4.884 4.350 -0.000 0.000 0.272 72 E C -0.020 176.566 176.600 -0.024 0.000 1.036 72 E CA -0.117 56.277 56.400 -0.009 0.000 0.864 72 E CB 0.808 30.508 29.700 0.000 0.000 1.035 72 E HN 0.259 nan 8.360 nan 0.000 0.408 73 K N 1.259 121.644 120.400 -0.024 0.000 2.375 73 K HA 0.525 4.845 4.320 -0.000 0.000 0.249 73 K C -0.609 175.938 176.600 -0.088 0.000 0.942 73 K CA -0.793 55.465 56.287 -0.048 0.000 0.806 73 K CB 2.175 34.654 32.500 -0.036 0.000 1.227 73 K HN 0.372 nan 8.250 nan 0.000 0.430 74 V N -1.493 118.342 119.914 -0.133 0.000 3.074 74 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 74 V C -0.366 175.594 176.094 -0.224 0.000 1.117 74 V CA -1.153 61.011 62.300 -0.226 0.000 1.014 74 V CB 1.748 33.400 31.823 -0.285 0.000 1.057 74 V HN 0.667 nan 8.190 nan 0.000 0.438 75 I N 2.482 122.860 120.570 -0.319 0.000 2.355 75 I HA 0.463 4.633 4.170 -0.000 0.000 0.288 75 I C -0.528 175.485 176.117 -0.174 0.000 0.999 75 I CA -0.335 60.813 61.300 -0.252 0.000 1.163 75 I CB 1.482 39.237 38.000 -0.409 0.000 1.316 75 I HN 0.481 nan 8.210 nan 0.000 0.454 76 I N 7.013 127.493 120.570 -0.150 0.000 2.342 76 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 76 I C -0.334 175.671 176.117 -0.188 0.000 1.010 76 I CA -0.655 60.544 61.300 -0.169 0.000 1.308 76 I CB 1.416 39.329 38.000 -0.145 0.000 1.400 76 I HN 0.202 nan 8.210 nan 0.000 0.488 77 V N 5.416 125.196 119.914 -0.223 0.000 2.417 77 V HA 0.690 4.810 4.120 -0.000 0.000 0.291 77 V C 0.440 176.406 176.094 -0.213 0.000 1.024 77 V CA -0.470 61.689 62.300 -0.236 0.000 0.861 77 V CB 1.481 33.116 31.823 -0.313 0.000 0.985 77 V HN 0.908 nan 8.190 nan 0.000 0.436 78 G N 3.540 112.268 108.800 -0.118 0.000 2.566 78 G HA2 0.726 4.686 3.960 -0.000 0.000 0.311 78 G HA3 0.726 4.686 3.960 -0.000 0.000 0.311 78 G C -0.925 174.044 174.900 0.115 0.000 1.322 78 G CA -0.586 44.524 45.100 0.016 0.000 0.969 78 G HN 0.807 nan 8.290 nan 0.000 0.490 79 E N 1.372 121.647 120.200 0.125 0.000 2.212 79 E HA 0.696 5.045 4.350 -0.000 0.000 0.270 79 E C 0.797 177.376 176.600 -0.035 0.000 0.956 79 E CA -0.146 56.237 56.400 -0.028 0.000 0.825 79 E CB 1.912 31.382 29.700 -0.383 0.000 1.167 79 E HN 0.455 nan 8.360 nan 0.000 0.400 80 S N 1.217 116.842 115.700 -0.126 0.000 4.155 80 S HA -0.361 4.109 4.470 -0.000 0.000 0.542 80 S C 1.247 176.019 174.600 0.286 0.000 1.863 80 S CA 1.639 59.758 58.200 -0.136 0.000 4.239 80 S CB -1.573 61.564 63.200 -0.105 0.000 0.331 80 S HN 0.822 nan 8.310 nan 0.000 0.461 81 C N 2.661 122.177 119.300 0.360 0.000 2.539 81 C HA 0.498 4.958 4.460 -0.000 0.000 0.268 81 C C 2.668 177.898 174.990 0.399 0.000 1.395 81 C CA 0.499 59.778 59.018 0.436 0.000 1.757 81 C CB -1.672 26.350 27.740 0.470 0.000 1.851 81 C HN 0.766 nan 8.230 nan 0.000 0.545 82 A N 1.034 124.044 122.820 0.316 0.000 2.216 82 A HA 0.151 4.470 4.320 -0.000 0.000 0.214 82 A C 2.266 179.998 177.584 0.247 0.000 1.160 82 A CA 1.415 53.618 52.037 0.276 0.000 0.725 82 A CB -0.742 18.348 19.000 0.151 0.000 0.784 82 A HN 0.557 nan 8.150 nan 0.000 0.472 83 G N -0.001 108.999 108.800 0.332 0.000 2.448 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 83 G C 1.416 176.471 174.900 0.259 0.000 1.127 83 G CA 0.987 46.367 45.100 0.467 0.000 0.766 83 G HN 0.486 nan 8.290 nan 0.000 0.552 84 L N 0.389 121.729 121.223 0.194 0.000 2.141 84 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 84 L C 2.654 179.618 176.870 0.157 0.000 1.094 84 L CA 0.635 55.513 54.840 0.064 0.000 0.763 84 L CB -0.293 41.695 42.059 -0.117 0.000 0.908 84 L HN 0.177 nan 8.230 nan 0.000 0.437 85 N N 0.285 119.177 118.700 0.320 0.000 2.142 85 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 85 N C 1.948 177.506 175.510 0.081 0.000 1.023 85 N CA 1.316 54.517 53.050 0.252 0.000 0.852 85 N CB -0.047 38.554 38.487 0.189 0.000 0.998 85 N HN 0.337 nan 8.380 nan 0.000 0.424 86 I N 1.577 122.167 120.570 0.032 0.000 2.127 86 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 86 I C 2.492 178.583 176.117 -0.044 0.000 1.075 86 I CA 1.123 62.422 61.300 -0.001 0.000 1.334 86 I CB -0.359 37.618 38.000 -0.039 0.000 1.040 86 I HN 0.063 nan 8.210 nan 0.000 0.405 87 A N 0.903 123.512 122.820 -0.352 0.000 1.902 87 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 87 A C 2.290 179.526 177.584 -0.579 0.000 1.181 87 A CA 1.507 52.944 52.037 -0.999 0.000 0.623 87 A CB -0.834 16.785 19.000 -2.301 0.000 0.818 87 A HN 0.381 nan 8.150 nan 0.000 0.443 88 I N -0.277 120.144 120.570 -0.248 0.000 2.163 88 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 88 I C 2.974 179.169 176.117 0.130 0.000 1.085 88 I CA 1.232 62.608 61.300 0.126 0.000 1.347 88 I CB -0.290 37.858 38.000 0.248 0.000 1.044 88 I HN 0.363 nan 8.210 nan 0.000 0.408 89 A N 0.453 123.345 122.820 0.119 0.000 1.898 89 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 89 A C 2.500 180.214 177.584 0.216 0.000 1.181 89 A CA 1.665 53.823 52.037 0.201 0.000 0.620 89 A CB -0.832 18.252 19.000 0.140 0.000 0.819 89 A HN 0.429 nan 8.150 nan 0.000 0.442 90 A N -0.311 122.602 122.820 0.156 0.000 1.969 90 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 90 A C 1.710 179.389 177.584 0.159 0.000 1.169 90 A CA 1.818 53.962 52.037 0.179 0.000 0.635 90 A CB -0.499 18.660 19.000 0.265 0.000 0.810 90 A HN 0.416 nan 8.150 nan 0.000 0.445 91 D N -0.643 119.848 120.400 0.151 0.000 2.219 91 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 91 D C 2.150 178.466 176.300 0.027 0.000 0.970 91 D CA 0.876 54.954 54.000 0.130 0.000 0.851 91 D CB -0.086 40.830 40.800 0.192 0.000 0.943 91 D HN 0.495 nan 8.370 nan 0.000 0.488 92 R N -1.230 119.245 120.500 -0.041 0.000 2.206 92 R HA 0.091 4.431 4.340 -0.000 0.000 0.198 92 R C 0.446 176.383 176.300 -0.606 0.000 0.986 92 R CA 0.342 56.236 56.100 -0.343 0.000 1.029 92 R CB 0.471 30.471 30.300 -0.499 0.000 0.966 92 R HN 0.213 nan 8.270 nan 0.000 0.487 93 Y N -0.421 119.904 120.300 0.041 0.000 2.629 93 Y HA 0.139 4.688 4.550 -0.000 0.000 0.282 93 Y C 1.131 177.043 175.900 0.020 0.000 0.994 93 Y CA -0.476 57.638 58.100 0.022 0.000 1.126 93 Y CB 0.793 39.260 38.460 0.011 0.000 1.187 93 Y HN -0.213 nan 8.280 nan 0.000 0.600 94 V N 0.552 120.528 119.914 0.103 0.000 2.370 94 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 94 V C 1.457 177.588 176.094 0.061 0.000 1.068 94 V CA 2.623 64.970 62.300 0.079 0.000 1.061 94 V CB 0.088 31.943 31.823 0.053 0.000 0.656 94 V HN 0.511 nan 8.190 nan 0.000 0.455 95 D N -0.741 119.697 120.400 0.063 0.000 2.363 95 D HA -0.043 4.597 4.640 -0.000 0.000 0.220 95 D C 1.840 178.165 176.300 0.041 0.000 0.994 95 D CA 0.649 54.675 54.000 0.044 0.000 0.890 95 D CB 0.013 40.837 40.800 0.039 0.000 0.906 95 D HN 0.546 nan 8.370 nan 0.000 0.530 96 K N 0.048 120.485 120.400 0.062 0.000 2.358 96 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 96 K C 0.496 177.092 176.600 -0.008 0.000 1.025 96 K CA 0.047 56.347 56.287 0.022 0.000 1.104 96 K CB 1.429 33.939 32.500 0.018 0.000 0.855 96 K HN 0.068 nan 8.250 nan 0.000 0.531 97 I N 0.934 121.507 120.570 0.005 0.000 2.354 97 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 97 I C 0.962 177.052 176.117 -0.045 0.000 1.007 97 I CA -0.368 60.917 61.300 -0.025 0.000 1.167 97 I CB 1.789 39.792 38.000 0.006 0.000 1.320 97 I HN -0.019 nan 8.210 nan 0.000 0.458 98 A N 5.354 128.134 122.820 -0.065 0.000 1.929 98 A HA 0.486 4.806 4.320 -0.000 0.000 0.216 98 A C 1.011 178.532 177.584 -0.105 0.000 1.176 98 A CA 1.322 53.327 52.037 -0.053 0.000 0.628 98 A CB 0.038 19.012 19.000 -0.043 0.000 0.816 98 A HN 0.806 nan 8.150 nan 0.000 0.444 99 A N -2.727 120.018 122.820 -0.125 0.000 2.590 99 A HA 0.559 4.879 4.320 -0.000 0.000 0.294 99 A C -0.157 177.356 177.584 -0.117 0.000 1.046 99 A CA -0.001 51.926 52.037 -0.184 0.000 0.684 99 A CB -0.054 18.820 19.000 -0.210 0.000 1.279 99 A HN 1.196 nan 8.150 nan 0.000 0.415 100 G N -0.062 108.678 108.800 -0.101 0.000 2.372 100 G HA2 0.595 4.555 3.960 -0.000 0.000 0.323 100 G HA3 0.595 4.555 3.960 -0.000 0.000 0.323 100 G C -0.909 173.849 174.900 -0.237 0.000 1.152 100 G CA -0.414 44.573 45.100 -0.188 0.000 0.906 100 G HN 1.127 nan 8.290 nan 0.000 0.460 101 V N 2.192 121.915 119.914 -0.318 0.000 2.459 101 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 101 V C -0.923 174.947 176.094 -0.374 0.000 1.029 101 V CA -0.650 61.547 62.300 -0.172 0.000 0.874 101 V CB 1.279 33.082 31.823 -0.034 0.000 0.985 101 V HN 0.583 nan 8.190 nan 0.000 0.438 102 F N 3.719 123.719 119.950 0.083 0.000 2.402 102 F HA 0.422 4.949 4.527 -0.000 0.000 0.355 102 F C 0.307 176.065 175.800 -0.071 0.000 1.123 102 F CA -0.453 57.565 58.000 0.029 0.000 1.021 102 F CB 1.010 40.032 39.000 0.037 0.000 1.160 102 F HN 0.536 nan 8.300 nan 0.000 0.451 103 H N 5.540 124.599 119.070 -0.019 0.000 2.661 103 H HA 0.239 4.795 4.556 -0.000 0.000 0.290 103 H C -0.060 175.170 175.328 -0.165 0.000 1.082 103 H CA -0.534 55.467 56.048 -0.079 0.000 1.234 103 H CB 0.158 29.918 29.762 -0.004 0.000 1.387 103 H HN 0.678 nan 8.280 nan 0.000 0.476 104 N N 2.690 121.272 118.700 -0.196 0.000 2.699 104 N HA -0.228 4.512 4.740 -0.000 0.000 0.256 104 N C -0.776 174.653 175.510 -0.134 0.000 0.993 104 N CA 1.208 54.188 53.050 -0.116 0.000 0.759 104 N CB -0.865 37.524 38.487 -0.163 0.000 0.906 104 N HN 0.604 nan 8.380 nan 0.000 0.541 105 S N -0.350 115.387 115.700 0.061 0.000 2.566 105 S HA 0.594 5.064 4.470 -0.000 0.000 0.298 105 S C -0.035 174.934 174.600 0.615 0.000 1.083 105 S CA -0.836 57.556 58.200 0.319 0.000 0.978 105 S CB 1.166 64.566 63.200 0.332 0.000 1.073 105 S HN 0.173 nan 8.310 nan 0.000 0.491 106 L N 2.792 124.471 121.223 0.760 0.000 2.593 106 L HA 0.192 4.532 4.340 -0.000 0.000 0.287 106 L C -0.177 176.934 176.870 0.401 0.000 1.243 106 L CA 0.710 55.903 54.840 0.587 0.000 0.890 106 L CB 0.064 42.422 42.059 0.499 0.000 1.134 106 L HN 0.643 nan 8.230 nan 0.000 0.502 107 L N 7.084 128.442 121.223 0.224 0.000 2.433 107 L HA 0.552 4.892 4.340 -0.000 0.000 0.256 107 L C -2.326 174.603 176.870 0.100 0.000 1.063 107 L CA -1.560 53.252 54.840 -0.047 0.000 0.922 107 L CB 0.902 42.869 42.059 -0.155 0.000 1.238 107 L HN 0.401 nan 8.230 nan 0.000 0.466 108 P HA 0.220 nan 4.420 nan 0.000 0.270 108 P C -1.213 176.133 177.300 0.076 0.000 1.227 108 P CA 0.027 63.218 63.100 0.153 0.000 0.788 108 P CB 0.556 32.288 31.700 0.055 0.000 0.926 109 D N -2.087 118.305 120.400 -0.014 0.000 2.801 109 D HA 0.285 4.925 4.640 -0.000 0.000 0.277 109 D C 0.448 176.697 176.300 -0.086 0.000 1.125 109 D CA -0.420 53.239 54.000 -0.568 0.000 1.102 109 D CB -0.353 40.085 40.800 -0.603 0.000 1.400 109 D HN 0.341 nan 8.370 nan 0.000 0.601 110 T N -3.052 111.404 114.554 -0.163 0.000 2.990 110 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 110 T C 1.776 176.445 174.700 -0.050 0.000 1.039 110 T CA 0.325 62.450 62.100 0.042 0.000 1.036 110 T CB -0.351 68.576 68.868 0.099 0.000 0.994 110 T HN 0.156 nan 8.240 nan 0.000 0.489 111 V N 1.204 121.025 119.914 -0.155 0.000 2.548 111 V HA 0.072 4.191 4.120 -0.000 0.000 0.249 111 V C 0.958 176.791 176.094 -0.436 0.000 1.055 111 V CA 1.232 63.349 62.300 -0.305 0.000 1.065 111 V CB -0.542 31.038 31.823 -0.406 0.000 0.681 111 V HN 0.601 nan 8.190 nan 0.000 0.462 112 H N -1.163 117.784 119.070 -0.205 0.000 2.649 112 H HA 0.544 5.100 4.556 -0.000 0.000 0.337 112 H C 0.673 175.908 175.328 -0.156 0.000 1.282 112 H CA -0.064 55.806 56.048 -0.297 0.000 1.333 112 H CB 0.670 29.990 29.762 -0.737 0.000 1.787 112 H HN 0.233 nan 8.280 nan 0.000 0.632 113 S N 0.279 115.991 115.700 0.019 0.000 2.596 113 S HA 0.029 4.499 4.470 -0.000 0.000 0.260 113 S C -1.677 172.913 174.600 -0.018 0.000 1.336 113 S CA -0.869 57.312 58.200 -0.031 0.000 0.993 113 S CB 0.704 63.895 63.200 -0.015 0.000 0.923 113 S HN 0.446 nan 8.310 nan 0.000 0.567 114 P HA -0.087 nan 4.420 nan 0.000 0.217 114 P C 1.302 178.628 177.300 0.044 0.000 1.148 114 P CA 1.533 64.535 63.100 -0.164 0.000 0.828 114 P CB -0.159 31.255 31.700 -0.477 0.000 0.783 115 S N -3.056 112.670 115.700 0.043 0.000 2.603 115 S HA -0.059 4.411 4.470 -0.000 0.000 0.220 115 S C 1.687 176.366 174.600 0.132 0.000 0.967 115 S CA -0.261 57.978 58.200 0.064 0.000 0.920 115 S CB -1.280 61.938 63.200 0.029 0.000 0.773 115 S HN 0.069 nan 8.310 nan 0.000 0.529 116 Y N 4.034 124.361 120.300 0.045 0.000 2.128 116 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 116 Y C 2.656 178.605 175.900 0.082 0.000 1.154 116 Y CA 2.065 60.190 58.100 0.042 0.000 1.149 116 Y CB -1.099 37.400 38.460 0.065 0.000 0.976 116 Y HN 0.496 nan 8.280 nan 0.000 0.505 117 T N -3.085 111.551 114.554 0.138 0.000 3.035 117 T HA -0.065 4.284 4.350 -0.000 0.000 0.268 117 T C 1.911 176.661 174.700 0.083 0.000 1.109 117 T CA 1.081 63.281 62.100 0.167 0.000 1.119 117 T CB -0.921 68.169 68.868 0.371 0.000 0.900 117 T HN 0.150 nan 8.240 nan 0.000 0.503 118 V N 1.611 121.546 119.914 0.035 0.000 2.323 118 V HA -0.089 4.031 4.120 -0.000 0.000 0.244 118 V C 2.700 178.732 176.094 -0.103 0.000 1.041 118 V CA 1.707 63.999 62.300 -0.014 0.000 1.025 118 V CB -0.667 31.158 31.823 0.003 0.000 0.656 118 V HN 0.478 nan 8.190 nan 0.000 0.451 119 E N 0.004 120.133 120.200 -0.118 0.000 2.058 119 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 119 E C 2.350 178.788 176.600 -0.270 0.000 0.997 119 E CA 1.230 57.530 56.400 -0.166 0.000 0.801 119 E CB -0.143 29.475 29.700 -0.137 0.000 0.746 119 E HN 0.389 nan 8.360 nan 0.000 0.450 120 K N 0.490 120.654 120.400 -0.394 0.000 2.026 120 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 120 K C 2.281 178.578 176.600 -0.505 0.000 1.048 120 K CA 0.709 56.684 56.287 -0.520 0.000 0.929 120 K CB -0.519 31.507 32.500 -0.791 0.000 0.713 120 K HN 0.125 nan 8.250 nan 0.000 0.439 121 L N 1.425 122.261 121.223 -0.646 0.000 2.042 121 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 121 L C 2.058 178.652 176.870 -0.462 0.000 1.076 121 L CA 1.508 55.693 54.840 -1.092 0.000 0.749 121 L CB -0.412 41.116 42.059 -0.886 0.000 0.893 121 L HN 0.081 nan 8.230 nan 0.000 0.432 122 L N -0.839 120.254 121.223 -0.217 0.000 2.217 122 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 122 L C 2.508 179.335 176.870 -0.071 0.000 1.107 122 L CA 1.098 55.922 54.840 -0.026 0.000 0.783 122 L CB -0.492 41.547 42.059 -0.034 0.000 0.919 122 L HN 0.432 nan 8.230 nan 0.000 0.442 123 E N -0.218 119.883 120.200 -0.165 0.000 2.072 123 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 123 E C 2.348 178.867 176.600 -0.135 0.000 0.985 123 E CA 1.377 57.683 56.400 -0.156 0.000 0.801 123 E CB 0.099 29.671 29.700 -0.212 0.000 0.750 123 E HN 0.290 nan 8.360 nan 0.000 0.452 124 S N -0.836 114.757 115.700 -0.178 0.000 2.383 124 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 124 S C 0.469 175.060 174.600 -0.015 0.000 1.026 124 S CA 0.619 58.749 58.200 -0.115 0.000 0.981 124 S CB -0.013 63.059 63.200 -0.213 0.000 0.818 124 S HN 0.299 nan 8.310 nan 0.000 0.472 125 F N 2.623 122.461 119.950 -0.186 0.000 2.824 125 F HA 0.510 5.037 4.527 -0.000 0.000 0.375 125 F C -2.396 173.412 175.800 0.014 0.000 1.190 125 F CA -2.020 55.894 58.000 -0.144 0.000 1.180 125 F CB 2.009 40.844 39.000 -0.274 0.000 1.477 125 F HN 0.004 nan 8.300 nan 0.000 0.542 126 P HA 0.029 nan 4.420 nan 0.000 0.234 126 P C -0.260 177.084 177.300 0.073 0.000 1.175 126 P CA 0.597 63.703 63.100 0.009 0.000 0.801 126 P CB 0.462 32.125 31.700 -0.062 0.000 0.891 127 D N -0.441 119.839 120.400 -0.200 0.000 2.392 127 D HA 0.134 4.774 4.640 -0.000 0.000 0.228 127 D C -0.584 175.699 176.300 -0.027 0.000 1.074 127 D CA -0.623 53.340 54.000 -0.063 0.000 0.838 127 D CB 0.190 40.889 40.800 -0.168 0.000 1.067 127 D HN -0.152 nan 8.370 nan 0.000 0.511 128 W N 4.792 126.102 121.300 0.016 0.000 3.269 128 W HA 0.304 4.964 4.660 -0.000 0.000 0.413 128 W C 1.276 177.875 176.519 0.134 0.000 1.057 128 W CA -0.495 56.962 57.345 0.186 0.000 1.953 128 W CB -0.456 29.176 29.460 0.287 0.000 1.053 128 W HN 0.505 nan 8.180 nan 0.000 0.753 129 R N 0.412 121.038 120.500 0.210 0.000 3.883 129 R HA -0.313 4.027 4.340 -0.000 0.000 0.407 129 R C 1.030 177.404 176.300 0.123 0.000 0.242 129 R CA 2.151 58.328 56.100 0.128 0.000 1.306 129 R CB -1.737 28.634 30.300 0.118 0.000 0.973 129 R HN 0.212 nan 8.270 nan 0.000 0.574 130 D N 1.888 122.352 120.400 0.107 0.000 2.352 130 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 130 D C -0.073 176.243 176.300 0.028 0.000 1.055 130 D CA 0.443 54.479 54.000 0.060 0.000 0.891 130 D CB -0.329 40.503 40.800 0.053 0.000 0.897 130 D HN 0.257 nan 8.370 nan 0.000 0.529 131 T N 1.318 115.910 114.554 0.063 0.000 2.928 131 T HA 0.070 4.420 4.350 -0.000 0.000 0.305 131 T C 0.312 174.820 174.700 -0.319 0.000 1.035 131 T CA 0.165 62.223 62.100 -0.070 0.000 1.145 131 T CB 0.955 69.838 68.868 0.026 0.000 0.963 131 T HN 0.151 nan 8.240 nan 0.000 0.545 132 E N 1.271 121.247 120.200 -0.373 0.000 2.212 132 E HA 0.469 4.819 4.350 -0.000 0.000 0.270 132 E C -1.097 174.997 176.600 -0.843 0.000 0.956 132 E CA -0.685 55.419 56.400 -0.493 0.000 0.825 132 E CB 1.342 30.830 29.700 -0.353 0.000 1.167 132 E HN 0.565 nan 8.360 nan 0.000 0.400 133 Y N 0.383 120.301 120.300 -0.637 0.000 2.524 133 Y HA 0.550 5.100 4.550 -0.000 0.000 0.344 133 Y C -0.574 174.764 175.900 -0.937 0.000 1.012 133 Y CA -0.751 57.033 58.100 -0.527 0.000 1.068 133 Y CB 1.313 39.600 38.460 -0.287 0.000 1.249 133 Y HN 0.403 nan 8.280 nan 0.000 0.468 134 F N -0.927 119.114 119.950 0.151 0.000 2.685 134 F HA 0.730 5.257 4.527 -0.000 0.000 0.315 134 F C -0.397 175.458 175.800 0.091 0.000 1.126 134 F CA -1.025 57.035 58.000 0.099 0.000 0.950 134 F CB 2.221 41.273 39.000 0.087 0.000 1.360 134 F HN 0.374 nan 8.300 nan 0.000 0.469 135 T N -0.879 113.843 114.554 0.280 0.000 2.883 135 T HA 0.856 5.206 4.350 -0.000 0.000 0.301 135 T C -1.235 173.613 174.700 0.247 0.000 1.158 135 T CA -0.801 61.388 62.100 0.147 0.000 1.007 135 T CB 2.247 71.131 68.868 0.027 0.000 1.186 135 T HN 0.762 nan 8.240 nan 0.000 0.499 136 F N -1.633 118.352 119.950 0.058 0.000 2.685 136 F HA 0.828 5.355 4.527 -0.000 0.000 0.315 136 F C -1.019 174.811 175.800 0.051 0.000 1.126 136 F CA -1.160 56.872 58.000 0.054 0.000 0.950 136 F CB 1.115 40.147 39.000 0.054 0.000 1.360 136 F HN 0.586 nan 8.300 nan 0.000 0.469 137 T N 2.449 117.115 114.554 0.187 0.000 2.794 137 T HA 0.340 4.690 4.350 -0.000 0.000 0.280 137 T C -0.216 174.615 174.700 0.218 0.000 0.987 137 T CA -0.719 61.418 62.100 0.062 0.000 0.993 137 T CB 0.813 69.729 68.868 0.080 0.000 0.939 137 T HN 0.808 nan 8.240 nan 0.000 0.449 138 N N 2.975 121.742 118.700 0.112 0.000 2.366 138 N HA 0.163 4.903 4.740 -0.000 0.000 0.277 138 N C 1.378 176.997 175.510 0.181 0.000 1.275 138 N CA -0.996 52.213 53.050 0.265 0.000 0.964 138 N CB 0.212 38.822 38.487 0.204 0.000 1.167 138 N HN 0.678 nan 8.380 nan 0.000 0.568 139 I N -4.244 116.425 120.570 0.166 0.000 2.830 139 I HA -0.037 4.133 4.170 -0.000 0.000 0.263 139 I C 0.748 176.914 176.117 0.082 0.000 1.230 139 I CA 1.166 62.534 61.300 0.113 0.000 1.480 139 I CB -0.819 37.237 38.000 0.095 0.000 1.095 139 I HN 0.593 nan 8.210 nan 0.000 0.455 140 T N -2.418 112.180 114.554 0.074 0.000 3.145 140 T HA 0.561 4.911 4.350 -0.000 0.000 0.255 140 T C 1.327 176.052 174.700 0.042 0.000 1.039 140 T CA 0.207 62.338 62.100 0.052 0.000 0.928 140 T CB 0.539 69.434 68.868 0.046 0.000 1.029 140 T HN 0.639 nan 8.240 nan 0.000 0.554 141 G N 0.990 109.818 108.800 0.047 0.000 2.195 141 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.224 141 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.224 141 G C -0.216 174.691 174.900 0.013 0.000 0.990 141 G CA -0.361 44.757 45.100 0.031 0.000 0.639 141 G HN 0.588 nan 8.290 nan 0.000 0.514 142 E N 1.189 121.394 120.200 0.009 0.000 2.366 142 E HA 0.531 4.881 4.350 -0.000 0.000 0.266 142 E C 0.190 176.743 176.600 -0.077 0.000 1.051 142 E CA 0.349 56.736 56.400 -0.021 0.000 0.884 142 E CB 0.741 30.438 29.700 -0.005 0.000 1.006 142 E HN 0.113 nan 8.360 nan 0.000 0.417 143 T N 3.208 117.701 114.554 -0.101 0.000 2.771 143 T HA 0.337 4.687 4.350 -0.000 0.000 0.291 143 T C -0.171 174.379 174.700 -0.250 0.000 0.954 143 T CA -0.499 61.502 62.100 -0.164 0.000 1.045 143 T CB 0.246 69.052 68.868 -0.104 0.000 0.917 143 T HN 0.186 nan 8.240 nan 0.000 0.484 144 I N 3.348 123.628 120.570 -0.483 0.000 2.404 144 I HA 0.291 4.461 4.170 -0.000 0.000 0.293 144 I C 0.604 176.460 176.117 -0.435 0.000 0.992 144 I CA -0.631 60.331 61.300 -0.563 0.000 1.149 144 I CB 1.632 39.009 38.000 -1.037 0.000 1.315 144 I HN 0.524 nan 8.210 nan 0.000 0.446 145 T N 5.125 119.519 114.554 -0.268 0.000 2.767 145 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 145 T C 0.502 175.176 174.700 -0.043 0.000 0.963 145 T CA -0.424 61.607 62.100 -0.114 0.000 1.019 145 T CB 0.977 69.767 68.868 -0.130 0.000 0.923 145 T HN 0.744 nan 8.240 nan 0.000 0.468 146 T N 1.091 115.731 114.554 0.142 0.000 2.952 146 T HA 0.828 5.178 4.350 -0.000 0.000 0.286 146 T C -0.227 174.650 174.700 0.296 0.000 1.024 146 T CA -1.140 61.076 62.100 0.193 0.000 1.029 146 T CB 1.285 70.315 68.868 0.270 0.000 1.094 146 T HN 0.685 nan 8.240 nan 0.000 0.515 147 M N -0.171 119.554 119.600 0.208 0.000 2.593 147 M HA 0.643 5.123 4.480 -0.000 0.000 0.290 147 M C -1.283 175.119 176.300 0.169 0.000 1.244 147 M CA -1.056 54.298 55.300 0.091 0.000 0.857 147 M CB 2.639 35.166 32.600 -0.122 0.000 1.738 147 M HN 0.592 nan 8.290 nan 0.000 0.461 148 K N 2.842 123.338 120.400 0.160 0.000 2.425 148 K HA 0.545 4.865 4.320 -0.000 0.000 0.259 148 K C -1.425 175.222 176.600 0.078 0.000 0.978 148 K CA -0.533 55.849 56.287 0.157 0.000 0.883 148 K CB 1.238 33.881 32.500 0.238 0.000 1.110 148 K HN 0.858 nan 8.250 nan 0.000 0.436 149 L N 2.782 124.096 121.223 0.152 0.000 2.490 149 L HA 0.125 4.464 4.340 -0.000 0.000 0.274 149 L C 1.103 178.091 176.870 0.196 0.000 1.201 149 L CA -0.149 54.823 54.840 0.220 0.000 0.869 149 L CB 0.424 42.676 42.059 0.323 0.000 1.123 149 L HN 0.716 nan 8.230 nan 0.000 0.484 150 G N 1.404 110.318 108.800 0.190 0.000 2.415 150 G HA2 0.247 4.207 3.960 -0.000 0.000 0.269 150 G HA3 0.247 4.207 3.960 -0.000 0.000 0.269 150 G C 0.496 175.604 174.900 0.347 0.000 1.209 150 G CA -0.495 44.689 45.100 0.140 0.000 0.835 150 G HN 0.475 nan 8.290 nan 0.000 0.534 151 F N 1.536 121.557 119.950 0.119 0.000 2.234 151 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 151 F C 2.668 178.582 175.800 0.190 0.000 1.087 151 F CA 0.260 58.362 58.000 0.169 0.000 1.340 151 F CB -0.761 38.319 39.000 0.133 0.000 1.031 151 F HN 0.227 nan 8.300 nan 0.000 0.500 152 V N -0.083 120.017 119.914 0.310 0.000 2.358 152 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 152 V C 2.436 178.634 176.094 0.173 0.000 1.047 152 V CA 1.297 63.709 62.300 0.186 0.000 1.035 152 V CB -0.818 31.085 31.823 0.132 0.000 0.658 152 V HN 0.258 nan 8.190 nan 0.000 0.452 153 L N -0.504 120.845 121.223 0.209 0.000 2.017 153 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 153 L C 2.234 179.246 176.870 0.238 0.000 1.073 153 L CA 1.865 56.829 54.840 0.207 0.000 0.745 153 L CB -0.559 41.643 42.059 0.238 0.000 0.894 153 L HN 0.159 nan 8.230 nan 0.000 0.432 154 L N -0.313 121.108 121.223 0.329 0.000 2.043 154 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 154 L C 2.767 179.845 176.870 0.348 0.000 1.075 154 L CA 1.765 56.862 54.840 0.428 0.000 0.752 154 L CB -0.945 41.360 42.059 0.410 0.000 0.891 154 L HN 0.340 nan 8.230 nan 0.000 0.432 155 R N -0.141 120.416 120.500 0.095 0.000 2.073 155 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 155 R C 2.125 178.368 176.300 -0.096 0.000 1.120 155 R CA 1.591 57.499 56.100 -0.320 0.000 0.967 155 R CB -0.236 29.724 30.300 -0.566 0.000 0.862 155 R HN 0.499 nan 8.270 nan 0.000 0.436 156 E N -1.210 118.991 120.200 0.002 0.000 2.216 156 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 156 E C 1.276 177.902 176.600 0.043 0.000 0.973 156 E CA 0.812 57.223 56.400 0.018 0.000 0.851 156 E CB 0.156 29.875 29.700 0.032 0.000 0.804 156 E HN 0.398 nan 8.360 nan 0.000 0.477 157 N N -0.254 118.483 118.700 0.062 0.000 2.482 157 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 157 N C 1.353 176.830 175.510 -0.055 0.000 1.039 157 N CA 0.309 53.353 53.050 -0.011 0.000 0.884 157 N CB 0.343 38.803 38.487 -0.045 0.000 1.113 157 N HN -0.065 nan 8.380 nan 0.000 0.440 158 L N -0.895 120.368 121.223 0.066 0.000 2.185 158 L HA 0.222 4.562 4.340 -0.000 0.000 0.198 158 L C 0.318 177.161 176.870 -0.044 0.000 1.079 158 L CA 1.113 55.994 54.840 0.069 0.000 0.780 158 L CB -0.165 42.076 42.059 0.303 0.000 0.955 158 L HN 0.067 nan 8.230 nan 0.000 0.462 159 F N -0.329 119.687 119.950 0.110 0.000 2.798 159 F HA 0.137 4.664 4.527 -0.000 0.000 0.291 159 F C 1.849 177.658 175.800 0.015 0.000 1.174 159 F CA -0.160 57.897 58.000 0.095 0.000 1.392 159 F CB -1.168 37.938 39.000 0.176 0.000 0.966 159 F HN -0.040 nan 8.300 nan 0.000 0.509 160 T N -0.574 114.033 114.554 0.089 0.000 2.624 160 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 160 T C 1.789 176.507 174.700 0.029 0.000 1.050 160 T CA 1.571 63.693 62.100 0.037 0.000 1.163 160 T CB -0.032 68.848 68.868 0.019 0.000 0.861 160 T HN 0.102 nan 8.240 nan 0.000 0.443 161 K N 0.126 120.547 120.400 0.035 0.000 2.399 161 K HA 0.300 4.620 4.320 -0.000 0.000 0.204 161 K C 0.138 176.773 176.600 0.058 0.000 1.023 161 K CA -0.138 56.167 56.287 0.031 0.000 1.127 161 K CB -0.114 32.392 32.500 0.011 0.000 0.856 161 K HN 0.349 nan 8.250 nan 0.000 0.514 162 C N 1.572 120.940 119.300 0.113 0.000 2.604 162 C HA 0.198 4.658 4.460 -0.000 0.000 0.396 162 C C 1.449 176.527 174.990 0.147 0.000 1.282 162 C CA -0.320 58.797 59.018 0.166 0.000 2.292 162 C CB 0.587 28.533 27.740 0.344 0.000 2.633 162 C HN 0.345 nan 8.230 nan 0.000 0.620 163 T N 2.178 116.814 114.554 0.136 0.000 2.908 163 T HA -0.048 4.302 4.350 -0.000 0.000 0.325 163 T C 0.941 175.724 174.700 0.138 0.000 1.092 163 T CA 0.425 62.592 62.100 0.113 0.000 1.125 163 T CB 0.209 69.140 68.868 0.104 0.000 1.016 163 T HN 0.694 nan 8.240 nan 0.000 0.550 164 D N 2.190 122.654 120.400 0.107 0.000 2.178 164 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 164 D C 2.186 178.532 176.300 0.076 0.000 0.980 164 D CA 1.280 55.352 54.000 0.120 0.000 0.842 164 D CB -0.506 40.342 40.800 0.080 0.000 0.948 164 D HN 0.718 nan 8.370 nan 0.000 0.472 165 G N 0.556 109.387 108.800 0.052 0.000 2.422 165 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 165 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 165 G C 1.573 176.480 174.900 0.013 0.000 1.140 165 G CA 0.426 45.533 45.100 0.012 0.000 0.775 165 G HN 0.133 nan 8.290 nan 0.000 0.545 166 E N -0.154 120.107 120.200 0.102 0.000 2.076 166 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 166 E C 2.033 178.667 176.600 0.056 0.000 0.979 166 E CA 0.440 56.942 56.400 0.171 0.000 0.807 166 E CB -0.497 29.389 29.700 0.310 0.000 0.761 166 E HN 0.501 nan 8.360 nan 0.000 0.454 167 Y N 2.209 122.462 120.300 -0.079 0.000 2.181 167 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 167 Y C 2.252 177.916 175.900 -0.393 0.000 1.146 167 Y CA 1.948 59.860 58.100 -0.313 0.000 1.164 167 Y CB -0.138 38.232 38.460 -0.150 0.000 0.982 167 Y HN -0.028 nan 8.280 nan 0.000 0.515 168 E N 0.461 120.361 120.200 -0.501 0.000 2.077 168 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 168 E C 2.380 178.665 176.600 -0.524 0.000 0.989 168 E CA 1.311 57.371 56.400 -0.567 0.000 0.800 168 E CB -0.709 28.810 29.700 -0.302 0.000 0.746 168 E HN 0.585 nan 8.360 nan 0.000 0.452 169 L N -0.228 120.752 121.223 -0.405 0.000 2.012 169 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 169 L C 2.212 178.683 176.870 -0.665 0.000 1.073 169 L CA 1.762 56.333 54.840 -0.449 0.000 0.748 169 L CB -0.648 41.216 42.059 -0.325 0.000 0.891 169 L HN 0.286 nan 8.230 nan 0.000 0.431 170 A N 0.148 122.562 122.820 -0.676 0.000 1.892 170 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 170 A C 2.200 179.366 177.584 -0.697 0.000 1.188 170 A CA 2.260 53.844 52.037 -0.754 0.000 0.631 170 A CB -0.464 17.960 19.000 -0.960 0.000 0.822 170 A HN 0.467 nan 8.150 nan 0.000 0.447 171 K N -1.003 118.914 120.400 -0.806 0.000 2.097 171 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 171 K C 1.966 178.271 176.600 -0.491 0.000 1.050 171 K CA 1.604 57.412 56.287 -0.798 0.000 0.938 171 K CB -0.247 31.546 32.500 -1.178 0.000 0.718 171 K HN 0.517 nan 8.250 nan 0.000 0.442 172 M N 0.194 119.497 119.600 -0.495 0.000 2.296 172 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 172 M C 1.433 177.512 176.300 -0.368 0.000 1.064 172 M CA 1.070 56.147 55.300 -0.371 0.000 1.109 172 M CB 0.369 32.752 32.600 -0.362 0.000 1.396 172 M HN 0.058 nan 8.290 nan 0.000 0.430 173 V N -4.664 114.938 119.914 -0.521 0.000 3.398 173 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 173 V C 0.349 176.262 176.094 -0.302 0.000 1.496 173 V CA -0.603 61.400 62.300 -0.494 0.000 1.044 173 V CB -0.369 30.940 31.823 -0.857 0.000 0.880 173 V HN 0.193 nan 8.190 nan 0.000 0.443 174 M N 2.577 122.045 119.600 -0.221 0.000 2.245 174 M HA 0.417 4.897 4.480 -0.000 0.000 0.344 174 M C 0.168 176.491 176.300 0.038 0.000 1.170 174 M CA 0.713 56.005 55.300 -0.013 0.000 1.135 174 M CB 0.108 32.707 32.600 -0.001 0.000 1.574 174 M HN 0.269 nan 8.290 nan 0.000 0.452 175 R N 3.053 123.612 120.500 0.099 0.000 2.919 175 R HA 0.511 4.851 4.340 -0.000 0.000 0.260 175 R C -0.554 175.813 176.300 0.111 0.000 1.067 175 R CA -0.982 55.174 56.100 0.094 0.000 1.003 175 R CB 1.150 31.526 30.300 0.126 0.000 1.192 175 R HN 0.675 nan 8.270 nan 0.000 0.488 176 K N 0.006 120.453 120.400 0.078 0.000 2.276 176 K HA 0.379 4.699 4.320 -0.000 0.000 0.259 176 K C 0.435 177.115 176.600 0.133 0.000 1.001 176 K CA 0.162 56.501 56.287 0.087 0.000 0.927 176 K CB 0.631 33.143 32.500 0.019 0.000 0.969 176 K HN 0.760 nan 8.250 nan 0.000 0.490 177 G N -0.606 108.273 108.800 0.131 0.000 2.684 177 G HA2 0.473 4.433 3.960 -0.000 0.000 0.290 177 G HA3 0.473 4.433 3.960 -0.000 0.000 0.290 177 G C -1.623 173.286 174.900 0.016 0.000 1.425 177 G CA -0.406 44.759 45.100 0.109 0.000 0.822 177 G HN 0.407 nan 8.290 nan 0.000 0.482 178 S N -0.995 114.636 115.700 -0.116 0.000 2.533 178 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 178 S C 0.538 175.047 174.600 -0.151 0.000 1.143 178 S CA -0.651 57.364 58.200 -0.308 0.000 0.891 178 S CB 1.437 64.121 63.200 -0.860 0.000 1.105 178 S HN 0.509 nan 8.310 nan 0.000 0.468 179 L N 3.303 124.508 121.223 -0.030 0.000 2.418 179 L HA 0.327 4.666 4.340 -0.000 0.000 0.218 179 L C 0.120 177.207 176.870 0.361 0.000 1.125 179 L CA 0.300 55.272 54.840 0.221 0.000 0.835 179 L CB -0.489 41.610 42.059 0.067 0.000 0.953 179 L HN 0.859 nan 8.230 nan 0.000 0.454 180 F N 0.271 120.316 119.950 0.159 0.000 2.970 180 F HA -0.348 4.179 4.527 -0.000 0.000 0.251 180 F C 1.767 177.604 175.800 0.062 0.000 0.993 180 F CA 0.859 58.929 58.000 0.118 0.000 0.869 180 F CB -1.958 37.171 39.000 0.214 0.000 0.762 180 F HN 0.256 nan 8.300 nan 0.000 0.817 181 Q N 1.339 121.186 119.800 0.078 0.000 2.084 181 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 181 Q C 2.073 178.090 176.000 0.029 0.000 0.978 181 Q CA 2.114 57.937 55.803 0.034 0.000 0.844 181 Q CB -0.083 28.638 28.738 -0.028 0.000 0.898 181 Q HN 0.855 nan 8.270 nan 0.000 0.426 182 N N -1.322 117.386 118.700 0.013 0.000 2.364 182 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 182 N C 1.476 177.007 175.510 0.036 0.000 1.022 182 N CA 1.116 54.170 53.050 0.007 0.000 0.883 182 N CB -0.041 38.434 38.487 -0.018 0.000 0.965 182 N HN 0.007 nan 8.380 nan 0.000 0.438 183 V N 0.888 120.855 119.914 0.088 0.000 2.535 183 V HA -0.043 4.077 4.120 -0.000 0.000 0.246 183 V C 2.340 178.475 176.094 0.068 0.000 1.045 183 V CA 0.835 63.192 62.300 0.095 0.000 1.058 183 V CB -0.498 31.428 31.823 0.172 0.000 0.689 183 V HN 0.307 nan 8.190 nan 0.000 0.461 184 L N 0.524 121.794 121.223 0.078 0.000 2.042 184 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 184 L C 2.766 179.625 176.870 -0.018 0.000 1.076 184 L CA 1.676 56.527 54.840 0.018 0.000 0.749 184 L CB -0.787 41.274 42.059 0.004 0.000 0.893 184 L HN 0.374 nan 8.230 nan 0.000 0.432 185 A N -0.843 121.976 122.820 -0.000 0.000 1.978 185 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 185 A C 2.104 179.677 177.584 -0.019 0.000 1.170 185 A CA 1.447 53.480 52.037 -0.007 0.000 0.636 185 A CB -0.271 18.728 19.000 -0.001 0.000 0.810 185 A HN 0.434 nan 8.150 nan 0.000 0.448 186 Q N -0.880 118.912 119.800 -0.014 0.000 2.392 186 Q HA 0.105 4.444 4.340 -0.000 0.000 0.203 186 Q C 0.800 176.779 176.000 -0.036 0.000 0.917 186 Q CA 0.090 55.882 55.803 -0.019 0.000 0.939 186 Q CB -0.018 28.717 28.738 -0.004 0.000 1.063 186 Q HN 0.644 nan 8.270 nan 0.000 0.516 187 R N 2.653 123.119 120.500 -0.057 0.000 2.490 187 R HA 0.158 4.497 4.340 -0.000 0.000 0.280 187 R C -2.145 174.072 176.300 -0.139 0.000 1.077 187 R CA -1.582 54.464 56.100 -0.090 0.000 1.065 187 R CB 0.413 30.645 30.300 -0.113 0.000 1.003 187 R HN -0.083 nan 8.270 nan 0.000 0.470 188 P HA -0.083 nan 4.420 nan 0.000 0.263 188 P C -0.888 176.265 177.300 -0.244 0.000 1.175 188 P CA 0.553 63.573 63.100 -0.132 0.000 0.761 188 P CB 0.421 32.074 31.700 -0.078 0.000 0.794 189 K N 2.003 122.280 120.400 -0.206 0.000 2.336 189 K HA 0.132 4.452 4.320 -0.000 0.000 0.262 189 K C 0.392 176.863 176.600 -0.215 0.000 0.992 189 K CA -0.082 56.047 56.287 -0.264 0.000 0.927 189 K CB -0.024 32.403 32.500 -0.122 0.000 0.956 189 K HN 0.261 nan 8.250 nan 0.000 0.495 190 F N 1.008 120.968 119.950 0.018 0.000 2.518 190 F HA -0.012 4.515 4.527 -0.000 0.000 0.359 190 F C 1.481 177.342 175.800 0.102 0.000 1.118 190 F CA -0.304 57.732 58.000 0.059 0.000 1.287 190 F CB 0.142 39.166 39.000 0.040 0.000 1.132 190 F HN 0.484 nan 8.300 nan 0.000 0.587 191 T N -0.790 113.953 114.554 0.315 0.000 2.899 191 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 191 T C 0.895 175.712 174.700 0.194 0.000 1.004 191 T CA -0.776 61.438 62.100 0.189 0.000 1.043 191 T CB 1.336 70.283 68.868 0.132 0.000 1.013 191 T HN 0.535 nan 8.240 nan 0.000 0.518 192 E N 0.890 121.162 120.200 0.120 0.000 2.112 192 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 192 E C 2.124 178.768 176.600 0.073 0.000 0.979 192 E CA 1.167 57.624 56.400 0.094 0.000 0.814 192 E CB -0.137 29.598 29.700 0.059 0.000 0.762 192 E HN 0.923 nan 8.360 nan 0.000 0.460 193 K N -0.007 120.433 120.400 0.065 0.000 2.283 193 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 193 K C 1.761 178.395 176.600 0.057 0.000 1.048 193 K CA 1.428 57.744 56.287 0.048 0.000 0.948 193 K CB 0.012 32.535 32.500 0.037 0.000 0.742 193 K HN 0.025 nan 8.250 nan 0.000 0.458 194 G N 0.534 109.391 108.800 0.095 0.000 2.571 194 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.225 194 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.225 194 G C 0.948 175.937 174.900 0.148 0.000 1.731 194 G CA 0.118 45.285 45.100 0.112 0.000 0.858 194 G HN 0.250 nan 8.290 nan 0.000 0.611 195 Y N 2.120 122.468 120.300 0.079 0.000 2.181 195 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 195 Y C 2.667 178.638 175.900 0.119 0.000 1.146 195 Y CA 1.825 59.969 58.100 0.074 0.000 1.164 195 Y CB -0.611 37.864 38.460 0.024 0.000 0.982 195 Y HN 0.165 nan 8.280 nan 0.000 0.515 196 G N -1.154 107.663 108.800 0.028 0.000 2.462 196 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 196 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 196 G C 1.693 176.549 174.900 -0.073 0.000 1.121 196 G CA 1.249 46.333 45.100 -0.026 0.000 0.758 196 G HN 0.544 nan 8.290 nan 0.000 0.559 197 S N -0.695 114.974 115.700 -0.050 0.000 2.524 197 S HA 0.278 4.748 4.470 -0.000 0.000 0.216 197 S C 0.900 175.447 174.600 -0.088 0.000 0.987 197 S CA -0.583 57.584 58.200 -0.055 0.000 0.909 197 S CB 0.054 63.243 63.200 -0.018 0.000 0.781 197 S HN 0.090 nan 8.310 nan 0.000 0.521 198 I N 3.121 123.628 120.570 -0.106 0.000 2.815 198 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 198 I C 0.460 176.475 176.117 -0.169 0.000 1.209 198 I CA 0.262 61.495 61.300 -0.112 0.000 1.431 198 I CB 0.508 38.475 38.000 -0.056 0.000 1.351 198 I HN 0.050 nan 8.210 nan 0.000 0.585 199 K N 6.757 127.010 120.400 -0.245 0.000 2.326 199 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 199 K C -0.623 175.847 176.600 -0.217 0.000 1.018 199 K CA -0.082 55.982 56.287 -0.372 0.000 0.962 199 K CB 0.498 32.437 32.500 -0.934 0.000 0.953 199 K HN 0.432 nan 8.250 nan 0.000 0.475 200 K N 1.529 121.878 120.400 -0.085 0.000 2.507 200 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 200 K C -1.029 175.707 176.600 0.225 0.000 0.943 200 K CA -0.706 55.679 56.287 0.163 0.000 0.808 200 K CB 2.005 34.597 32.500 0.154 0.000 1.142 200 K HN 0.145 nan 8.250 nan 0.000 0.426 201 V N 3.422 123.548 119.914 0.352 0.000 2.448 201 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 201 V C -1.216 175.193 176.094 0.525 0.000 1.025 201 V CA -0.895 61.646 62.300 0.402 0.000 0.859 201 V CB 1.163 33.207 31.823 0.369 0.000 0.988 201 V HN 0.666 nan 8.190 nan 0.000 0.431 202 Y N 5.733 126.241 120.300 0.346 0.000 2.356 202 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 202 Y C -0.203 175.912 175.900 0.358 0.000 0.958 202 Y CA -0.577 57.723 58.100 0.334 0.000 1.196 202 Y CB 1.070 39.623 38.460 0.154 0.000 1.137 202 Y HN 0.551 nan 8.280 nan 0.000 0.485 203 I N 7.571 128.235 120.570 0.156 0.000 2.359 203 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 203 I C -0.760 175.423 176.117 0.110 0.000 0.987 203 I CA -0.475 60.921 61.300 0.161 0.000 1.225 203 I CB 0.624 38.620 38.000 -0.007 0.000 1.366 203 I HN 0.657 nan 8.210 nan 0.000 0.466 204 W N 4.408 125.681 121.300 -0.045 0.000 2.961 204 W HA 0.657 5.317 4.660 -0.000 0.000 0.368 204 W C -1.791 174.720 176.519 -0.013 0.000 1.213 204 W CA -1.147 56.163 57.345 -0.058 0.000 1.173 204 W CB 1.169 30.701 29.460 0.119 0.000 1.487 204 W HN 0.422 nan 8.180 nan 0.000 0.585 205 T N 0.654 115.071 114.554 -0.229 0.000 2.933 205 T HA 0.241 4.591 4.350 -0.000 0.000 0.305 205 T C 0.120 174.604 174.700 -0.360 0.000 1.092 205 T CA -0.009 61.815 62.100 -0.460 0.000 1.008 205 T CB 1.190 69.926 68.868 -0.220 0.000 1.102 205 T HN 0.428 nan 8.240 nan 0.000 0.469 206 D N 2.587 122.665 120.400 -0.536 0.000 2.363 206 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 206 D C 1.159 177.465 176.300 0.011 0.000 1.020 206 D CA 0.455 54.370 54.000 -0.142 0.000 0.892 206 D CB 0.230 40.943 40.800 -0.146 0.000 0.900 206 D HN 0.354 nan 8.370 nan 0.000 0.531 207 Q N 0.377 120.154 119.800 -0.039 0.000 2.320 207 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 207 Q C -0.116 175.906 176.000 0.036 0.000 0.910 207 Q CA 0.098 55.901 55.803 0.001 0.000 0.946 207 Q CB -0.061 28.659 28.738 -0.030 0.000 1.062 207 Q HN 0.411 nan 8.270 nan 0.000 0.503 208 D N 1.166 121.617 120.400 0.085 0.000 2.371 208 D HA -0.018 4.622 4.640 -0.000 0.000 0.256 208 D C 0.275 176.621 176.300 0.076 0.000 1.193 208 D CA 0.024 54.087 54.000 0.105 0.000 0.881 208 D CB 0.850 41.777 40.800 0.211 0.000 1.143 208 D HN -0.240 nan 8.370 nan 0.000 0.473 209 K N 4.145 124.549 120.400 0.007 0.000 2.469 209 K HA 0.152 4.471 4.320 -0.000 0.000 0.201 209 K C 0.852 177.346 176.600 -0.177 0.000 1.028 209 K CA -0.071 56.204 56.287 -0.020 0.000 1.170 209 K CB 0.456 32.958 32.500 0.004 0.000 0.874 209 K HN 0.572 nan 8.250 nan 0.000 0.507 210 I N -1.867 118.505 120.570 -0.330 0.000 4.738 210 I HA 0.166 4.336 4.170 -0.000 0.000 0.315 210 I C -0.847 175.033 176.117 -0.396 0.000 1.214 210 I CA -0.052 60.742 61.300 -0.843 0.000 1.337 210 I CB 0.866 38.252 38.000 -1.024 0.000 1.433 210 I HN -0.215 nan 8.210 nan 0.000 0.472 211 F N 4.048 123.821 119.950 -0.295 0.000 2.384 211 F HA 0.438 4.965 4.527 -0.000 0.000 0.359 211 F C 0.167 176.101 175.800 0.223 0.000 1.143 211 F CA -0.907 57.150 58.000 0.095 0.000 1.216 211 F CB 0.157 39.332 39.000 0.293 0.000 1.512 211 F HN -0.122 nan 8.300 nan 0.000 0.573 212 L N 4.641 126.044 121.223 0.301 0.000 2.473 212 L HA 0.113 4.453 4.340 -0.000 0.000 0.268 212 L C -1.040 176.036 176.870 0.344 0.000 1.215 212 L CA -1.487 53.522 54.840 0.283 0.000 0.823 212 L CB 0.239 42.426 42.059 0.214 0.000 1.099 212 L HN 0.242 nan 8.230 nan 0.000 0.483 213 P HA -0.183 nan 4.420 nan 0.000 0.216 213 P C 0.651 178.072 177.300 0.201 0.000 1.157 213 P CA 1.325 64.657 63.100 0.386 0.000 0.880 213 P CB 0.158 32.073 31.700 0.359 0.000 0.791 214 D N -2.055 118.455 120.400 0.184 0.000 2.224 214 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 214 D C 1.665 178.070 176.300 0.175 0.000 0.965 214 D CA 0.699 54.784 54.000 0.141 0.000 0.852 214 D CB -0.751 40.129 40.800 0.132 0.000 0.947 214 D HN 0.152 nan 8.370 nan 0.000 0.494 215 F N 1.902 121.900 119.950 0.080 0.000 2.146 215 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 215 F C 2.207 178.079 175.800 0.121 0.000 1.096 215 F CA 1.348 59.406 58.000 0.097 0.000 1.275 215 F CB -0.183 38.821 39.000 0.007 0.000 1.008 215 F HN -0.156 nan 8.300 nan 0.000 0.480 216 Q N 0.106 119.793 119.800 -0.187 0.000 2.079 216 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 216 Q C 2.358 177.986 176.000 -0.620 0.000 0.974 216 Q CA 1.533 57.090 55.803 -0.411 0.000 0.840 216 Q CB -0.295 28.289 28.738 -0.257 0.000 0.898 216 Q HN 0.458 nan 8.270 nan 0.000 0.430 217 R N -0.291 119.921 120.500 -0.480 0.000 2.096 217 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 217 R C 1.921 178.035 176.300 -0.311 0.000 1.127 217 R CA 1.484 57.346 56.100 -0.397 0.000 0.968 217 R CB -0.334 29.861 30.300 -0.174 0.000 0.861 217 R HN 0.365 nan 8.270 nan 0.000 0.440 218 W N 2.079 123.193 121.300 -0.310 0.000 2.358 218 W HA -0.194 4.465 4.660 -0.000 0.000 0.303 218 W C 1.797 178.125 176.519 -0.318 0.000 1.208 218 W CA 1.306 58.503 57.345 -0.246 0.000 1.274 218 W CB -0.127 29.228 29.460 -0.174 0.000 1.138 218 W HN 0.037 nan 8.180 nan 0.000 0.515 219 Q N 0.131 119.486 119.800 -0.742 0.000 2.084 219 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 219 Q C 2.277 177.793 176.000 -0.806 0.000 0.978 219 Q CA 2.167 57.419 55.803 -0.918 0.000 0.844 219 Q CB -0.510 27.835 28.738 -0.655 0.000 0.898 219 Q HN 0.433 nan 8.270 nan 0.000 0.426 220 I N 0.488 120.580 120.570 -0.796 0.000 2.286 220 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 220 I C 2.340 178.163 176.117 -0.489 0.000 1.115 220 I CA 1.018 61.900 61.300 -0.697 0.000 1.392 220 I CB -0.307 37.265 38.000 -0.713 0.000 1.065 220 I HN 0.137 nan 8.210 nan 0.000 0.418 221 A N 0.557 123.092 122.820 -0.474 0.000 1.970 221 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 221 A C 2.020 179.384 177.584 -0.366 0.000 1.170 221 A CA 1.850 53.679 52.037 -0.348 0.000 0.645 221 A CB -0.705 18.130 19.000 -0.275 0.000 0.816 221 A HN 0.470 nan 8.150 nan 0.000 0.447 222 N N -2.060 116.280 118.700 -0.600 0.000 2.270 222 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 222 N C -0.160 175.267 175.510 -0.139 0.000 1.016 222 N CA 1.094 53.861 53.050 -0.473 0.000 0.870 222 N CB -0.091 37.791 38.487 -1.009 0.000 0.979 222 N HN 0.372 nan 8.380 nan 0.000 0.431 223 Y N 0.529 120.610 120.300 -0.365 0.000 2.489 223 Y HA 0.357 4.906 4.550 -0.000 0.000 0.339 223 Y C -1.272 174.467 175.900 -0.268 0.000 1.135 223 Y CA -1.246 56.712 58.100 -0.238 0.000 1.321 223 Y CB -0.042 38.310 38.460 -0.179 0.000 1.098 223 Y HN -0.213 nan 8.280 nan 0.000 0.590 224 K N 5.519 125.715 120.400 -0.340 0.000 2.466 224 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 224 K C -2.331 174.038 176.600 -0.386 0.000 1.048 224 K CA -0.759 55.326 56.287 -0.337 0.000 1.088 224 K CB -0.071 32.286 32.500 -0.239 0.000 0.884 224 K HN 0.346 nan 8.250 nan 0.000 0.478 225 P HA 0.066 nan 4.420 nan 0.000 0.274 225 P C -0.034 177.189 177.300 -0.128 0.000 1.256 225 P CA -0.476 62.498 63.100 -0.210 0.000 0.795 225 P CB 0.666 32.322 31.700 -0.072 0.000 1.038 226 D N -0.091 120.275 120.400 -0.058 0.000 2.144 226 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 226 D C 0.140 176.467 176.300 0.046 0.000 0.984 226 D CA 1.568 55.569 54.000 0.001 0.000 0.834 226 D CB 0.299 41.131 40.800 0.054 0.000 0.955 226 D HN 0.401 nan 8.370 nan 0.000 0.465 227 K N 0.047 120.507 120.400 0.099 0.000 2.498 227 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 227 K C -1.334 175.351 176.600 0.140 0.000 0.933 227 K CA -0.551 55.782 56.287 0.077 0.000 0.806 227 K CB 3.619 36.216 32.500 0.161 0.000 1.301 227 K HN -0.269 nan 8.250 nan 0.000 0.432 228 V N 2.934 122.880 119.914 0.052 0.000 2.487 228 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 228 V C -1.476 174.688 176.094 0.117 0.000 1.028 228 V CA -0.838 61.592 62.300 0.218 0.000 0.860 228 V CB 1.070 32.984 31.823 0.152 0.000 0.991 228 V HN 0.605 nan 8.190 nan 0.000 0.427 229 Y N 2.830 123.276 120.300 0.244 0.000 2.341 229 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 229 Y C 0.204 176.183 175.900 0.132 0.000 0.965 229 Y CA -0.431 57.750 58.100 0.135 0.000 1.108 229 Y CB 1.795 40.289 38.460 0.058 0.000 1.180 229 Y HN 0.564 nan 8.280 nan 0.000 0.458 230 Q N 2.732 122.618 119.800 0.144 0.000 2.307 230 Q HA 0.638 4.978 4.340 -0.000 0.000 0.262 230 Q C -1.531 174.376 176.000 -0.154 0.000 0.961 230 Q CA -0.749 54.956 55.803 -0.163 0.000 0.882 230 Q CB 1.512 30.107 28.738 -0.238 0.000 1.264 230 Q HN 0.581 nan 8.270 nan 0.000 0.446 231 V N 4.056 123.834 119.914 -0.227 0.000 2.481 231 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 231 V C -0.139 175.843 176.094 -0.187 0.000 1.042 231 V CA -0.765 61.442 62.300 -0.155 0.000 0.928 231 V CB 1.592 33.329 31.823 -0.144 0.000 0.986 231 V HN 0.768 nan 8.190 nan 0.000 0.462 232 Q N 2.412 122.137 119.800 -0.124 0.000 2.259 232 Q HA 0.586 4.925 4.340 -0.000 0.000 0.249 232 Q C 0.758 176.699 176.000 -0.099 0.000 0.914 232 Q CA 0.835 56.566 55.803 -0.120 0.000 0.904 232 Q CB 1.252 29.944 28.738 -0.077 0.000 1.213 232 Q HN 1.139 nan 8.270 nan 0.000 0.428 233 G N 1.203 109.945 108.800 -0.096 0.000 2.525 233 G HA2 0.064 4.024 3.960 -0.000 0.000 0.248 233 G HA3 0.064 4.024 3.960 -0.000 0.000 0.248 233 G C 0.339 175.197 174.900 -0.071 0.000 1.238 233 G CA -0.084 44.976 45.100 -0.067 0.000 0.926 233 G HN 1.383 nan 8.290 nan 0.000 0.574 234 G N -0.671 108.098 108.800 -0.051 0.000 2.601 234 G HA2 0.400 4.360 3.960 -0.000 0.000 0.252 234 G HA3 0.400 4.360 3.960 -0.000 0.000 0.252 234 G C -0.081 174.793 174.900 -0.043 0.000 1.294 234 G CA 1.304 46.373 45.100 -0.052 0.000 0.912 234 G HN 2.927 nan 8.290 nan 0.000 0.574 235 D N -4.030 116.340 120.400 -0.050 0.000 3.103 235 D HA 0.423 5.063 4.640 -0.000 0.000 0.337 235 D C 0.711 176.995 176.300 -0.027 0.000 1.356 235 D CA 0.215 54.200 54.000 -0.026 0.000 0.951 235 D CB -0.161 40.627 40.800 -0.020 0.000 1.438 235 D HN 0.581 nan 8.370 nan 0.000 0.562 236 H N -0.358 118.629 119.070 -0.139 0.000 2.422 236 H HA 0.054 4.610 4.556 -0.000 0.000 0.298 236 H C 0.147 175.348 175.328 -0.212 0.000 1.098 236 H CA 1.479 57.414 56.048 -0.188 0.000 1.315 236 H CB 0.225 29.850 29.762 -0.228 0.000 1.382 236 H HN -0.019 nan 8.280 nan 0.000 0.523 237 K N 1.431 121.665 120.400 -0.276 0.000 3.001 237 K HA 0.086 4.406 4.320 -0.000 0.000 0.257 237 K C 1.178 177.689 176.600 -0.149 0.000 1.290 237 K CA -0.055 56.032 56.287 -0.334 0.000 1.252 237 K CB -0.471 31.725 32.500 -0.507 0.000 1.656 237 K HN 0.399 nan 8.250 nan 0.000 0.351 238 L N 0.764 121.934 121.223 -0.089 0.000 2.263 238 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 238 L C 2.400 179.312 176.870 0.070 0.000 1.111 238 L CA 1.267 56.065 54.840 -0.070 0.000 0.773 238 L CB -0.283 41.618 42.059 -0.263 0.000 0.906 238 L HN 0.411 nan 8.230 nan 0.000 0.439 239 Q N 0.131 120.027 119.800 0.159 0.000 2.472 239 Q HA -0.086 4.254 4.340 -0.000 0.000 0.208 239 Q C 1.732 177.700 176.000 -0.055 0.000 0.958 239 Q CA 1.208 57.038 55.803 0.045 0.000 0.932 239 Q CB 0.057 28.738 28.738 -0.096 0.000 1.007 239 Q HN 0.567 nan 8.270 nan 0.000 0.508 240 L N 0.683 121.860 121.223 -0.077 0.000 2.349 240 L HA 0.046 4.386 4.340 -0.000 0.000 0.200 240 L C 2.364 179.222 176.870 -0.021 0.000 1.064 240 L CA 1.351 56.161 54.840 -0.050 0.000 0.821 240 L CB -0.287 41.767 42.059 -0.008 0.000 1.027 240 L HN 0.238 nan 8.230 nan 0.000 0.476 241 T N -3.627 110.911 114.554 -0.027 0.000 3.054 241 T HA 0.047 4.397 4.350 -0.000 0.000 0.259 241 T C 1.157 175.844 174.700 -0.022 0.000 1.092 241 T CA 0.429 62.519 62.100 -0.017 0.000 1.121 241 T CB 0.151 69.005 68.868 -0.023 0.000 0.912 241 T HN -0.072 nan 8.240 nan 0.000 0.489 242 K N 1.357 121.740 120.400 -0.028 0.000 3.123 242 K HA 0.330 4.650 4.320 -0.000 0.000 0.209 242 K C 0.919 177.510 176.600 -0.014 0.000 1.132 242 K CA -0.105 56.166 56.287 -0.026 0.000 0.992 242 K CB 0.399 32.870 32.500 -0.049 0.000 0.773 242 K HN 0.242 nan 8.250 nan 0.000 0.458 243 T N 0.906 115.454 114.554 -0.010 0.000 2.665 243 T HA -0.144 4.205 4.350 -0.000 0.000 0.268 243 T C 1.486 176.183 174.700 -0.005 0.000 1.035 243 T CA 1.364 63.460 62.100 -0.007 0.000 1.151 243 T CB 0.166 69.022 68.868 -0.021 0.000 0.862 243 T HN 0.239 nan 8.240 nan 0.000 0.438 244 E N 0.781 120.981 120.200 -0.001 0.000 2.204 244 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 244 E C 2.243 178.864 176.600 0.035 0.000 0.989 244 E CA 0.789 57.195 56.400 0.010 0.000 0.824 244 E CB -0.158 29.546 29.700 0.007 0.000 0.756 244 E HN 0.546 nan 8.360 nan 0.000 0.477 245 E N 0.160 120.375 120.200 0.025 0.000 2.047 245 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 245 E C 2.205 178.791 176.600 -0.023 0.000 0.987 245 E CA 0.729 57.146 56.400 0.028 0.000 0.799 245 E CB -0.194 29.502 29.700 -0.007 0.000 0.752 245 E HN -0.001 nan 8.360 nan 0.000 0.449 246 V N 1.008 120.899 119.914 -0.038 0.000 2.343 246 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 246 V C 2.213 178.250 176.094 -0.095 0.000 1.051 246 V CA 1.808 64.070 62.300 -0.065 0.000 1.036 246 V CB -0.855 30.977 31.823 0.016 0.000 0.654 246 V HN 0.350 nan 8.190 nan 0.000 0.451 247 A N -0.467 122.319 122.820 -0.058 0.000 1.933 247 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 247 A C 2.184 179.773 177.584 0.008 0.000 1.175 247 A CA 2.213 54.207 52.037 -0.072 0.000 0.628 247 A CB -0.774 18.208 19.000 -0.029 0.000 0.814 247 A HN 0.713 nan 8.150 nan 0.000 0.444 248 H N 0.077 119.104 119.070 -0.072 0.000 2.363 248 H HA 0.046 4.601 4.556 -0.000 0.000 0.301 248 H C 1.695 176.968 175.328 -0.091 0.000 1.074 248 H CA 1.674 57.693 56.048 -0.049 0.000 1.354 248 H CB -0.388 29.356 29.762 -0.031 0.000 1.397 248 H HN 0.425 nan 8.280 nan 0.000 0.516 249 I N 0.036 120.439 120.570 -0.278 0.000 2.179 249 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 249 I C 2.416 178.347 176.117 -0.310 0.000 1.088 249 I CA 0.975 61.965 61.300 -0.517 0.000 1.357 249 I CB -0.250 37.365 38.000 -0.642 0.000 1.051 249 I HN 0.221 nan 8.210 nan 0.000 0.409 250 L N 0.169 121.267 121.223 -0.208 0.000 2.127 250 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 250 L C 2.612 179.503 176.870 0.034 0.000 1.089 250 L CA 1.128 55.879 54.840 -0.147 0.000 0.757 250 L CB -0.528 41.249 42.059 -0.471 0.000 0.899 250 L HN 0.332 nan 8.230 nan 0.000 0.434 251 Q N 0.635 120.476 119.800 0.068 0.000 2.119 251 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 251 Q C 1.940 178.034 176.000 0.156 0.000 0.972 251 Q CA 1.642 57.575 55.803 0.216 0.000 0.847 251 Q CB -0.034 28.852 28.738 0.246 0.000 0.903 251 Q HN 0.425 nan 8.270 nan 0.000 0.433 252 E N -1.034 119.217 120.200 0.084 0.000 2.150 252 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 252 E C 1.843 178.468 176.600 0.041 0.000 0.985 252 E CA 1.131 57.573 56.400 0.069 0.000 0.814 252 E CB 0.168 29.914 29.700 0.077 0.000 0.752 252 E HN 0.219 nan 8.360 nan 0.000 0.466 253 V N 1.138 121.089 119.914 0.062 0.000 2.379 253 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 253 V C 2.315 178.462 176.094 0.087 0.000 1.044 253 V CA 1.695 64.067 62.300 0.120 0.000 1.036 253 V CB -0.619 31.328 31.823 0.206 0.000 0.664 253 V HN 0.282 nan 8.190 nan 0.000 0.453 254 A N 0.211 123.100 122.820 0.115 0.000 1.858 254 A HA -0.264 4.055 4.320 -0.000 0.000 0.216 254 A C 2.000 179.606 177.584 0.036 0.000 1.190 254 A CA 2.112 54.185 52.037 0.061 0.000 0.617 254 A CB -0.747 18.347 19.000 0.157 0.000 0.827 254 A HN 0.519 nan 8.150 nan 0.000 0.443 255 D N 0.103 120.529 120.400 0.043 0.000 2.116 255 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 255 D C 2.184 178.431 176.300 -0.089 0.000 0.998 255 D CA 1.817 55.818 54.000 0.001 0.000 0.836 255 D CB -0.483 40.330 40.800 0.021 0.000 0.951 255 D HN 0.446 nan 8.370 nan 0.000 0.449 256 A N -0.642 122.049 122.820 -0.215 0.000 1.929 256 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 256 A C 1.349 178.579 177.584 -0.590 0.000 1.176 256 A CA 0.966 52.707 52.037 -0.494 0.000 0.628 256 A CB -0.497 17.996 19.000 -0.846 0.000 0.816 256 A HN 0.374 nan 8.150 nan 0.000 0.444 257 Y N -1.532 118.779 120.300 0.018 0.000 2.588 257 Y HA 0.517 5.067 4.550 -0.000 0.000 0.247 257 Y C 1.099 176.983 175.900 -0.027 0.000 1.157 257 Y CA -0.223 57.874 58.100 -0.004 0.000 1.215 257 Y CB -0.068 38.386 38.460 -0.010 0.000 1.245 257 Y HN 0.473 nan 8.280 nan 0.000 0.534 258 A N 0.000 122.856 122.820 0.060 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.051 52.037 0.023 0.000 0.836 258 A CB 0.000 19.015 19.000 0.025 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486