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 1fyt_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEEHVIIQAE FYLNPDQSGE FMFDFDGDEI FHVDMAKKET VWRLEEFGRF DATA SEQUENCE ASFEAQGALA NIAVDKANLE IMTKRSNYTP ITNVPPEVTV LTNSPVELRE DATA SEQUENCE PNVLIcFIDK FTPPVVNVTW LRNGKPVTTG VSETVFLPRE DHLFRKFHYL DATA SEQUENCE PFLPSTEDVY DcRVEHWGLD EPLLKHWEFD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.573 176.600 -0.044 0.000 0.988 2 K CA 0.000 56.267 56.287 -0.032 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 3 E N 0.804 120.972 120.200 -0.053 0.000 2.390 3 E HA 0.156 4.507 4.350 0.001 0.000 0.261 3 E C 0.631 177.162 176.600 -0.116 0.000 1.076 3 E CA 0.064 56.421 56.400 -0.072 0.000 0.905 3 E CB 1.273 30.933 29.700 -0.067 0.000 0.984 3 E HN 0.491 nan 8.360 nan 0.000 0.427 4 E N 1.237 121.342 120.200 -0.160 0.000 3.203 4 E HA 0.041 4.392 4.350 0.001 0.000 0.200 4 E C -0.275 176.002 176.600 -0.539 0.000 1.089 4 E CA 0.033 56.231 56.400 -0.336 0.000 1.430 4 E CB 0.537 30.051 29.700 -0.309 0.000 1.328 4 E HN 0.500 nan 8.360 nan 0.000 0.580 5 H N -0.724 118.309 119.070 -0.060 0.000 2.985 5 H HA 0.570 5.126 4.556 0.001 0.000 0.360 5 H C -1.268 173.975 175.328 -0.141 0.000 1.221 5 H CA -0.630 55.335 56.048 -0.138 0.000 1.121 5 H CB 2.086 31.824 29.762 -0.040 0.000 1.854 5 H HN -0.039 nan 8.280 nan 0.000 0.551 6 V N 2.787 122.641 119.914 -0.100 0.000 2.752 6 V HA 0.299 4.420 4.120 0.001 0.000 0.302 6 V C -0.354 175.680 176.094 -0.099 0.000 1.133 6 V CA -0.514 61.733 62.300 -0.087 0.000 0.919 6 V CB 2.178 33.940 31.823 -0.102 0.000 1.026 6 V HN 0.501 nan 8.190 nan 0.000 0.429 7 I N 5.658 126.229 120.570 0.003 0.000 2.378 7 I HA 0.563 4.733 4.170 0.001 0.000 0.291 7 I C -0.731 175.323 176.117 -0.106 0.000 0.992 7 I CA -0.466 60.855 61.300 0.037 0.000 1.154 7 I CB 1.784 39.871 38.000 0.146 0.000 1.315 7 I HN 0.415 nan 8.210 nan 0.000 0.448 8 I N 5.799 126.253 120.570 -0.193 0.000 2.436 8 I HA 0.277 4.447 4.170 0.001 0.000 0.289 8 I C -0.342 175.433 176.117 -0.570 0.000 1.010 8 I CA -0.605 60.517 61.300 -0.297 0.000 1.098 8 I CB 2.071 39.955 38.000 -0.193 0.000 1.266 8 I HN 0.572 nan 8.210 nan 0.000 0.434 9 Q N 5.576 124.958 119.800 -0.696 0.000 2.360 9 Q HA 0.652 4.993 4.340 0.001 0.000 0.254 9 Q C -1.147 174.513 176.000 -0.568 0.000 0.975 9 Q CA -0.559 54.649 55.803 -0.990 0.000 0.912 9 Q CB 1.519 29.712 28.738 -0.909 0.000 1.212 9 Q HN 0.796 nan 8.270 nan 0.000 0.452 10 A N 4.809 127.326 122.820 -0.505 0.000 2.318 10 A HA 0.605 4.925 4.320 0.001 0.000 0.317 10 A C -1.058 176.394 177.584 -0.220 0.000 1.159 10 A CA -0.638 51.243 52.037 -0.261 0.000 0.799 10 A CB 0.945 19.877 19.000 -0.113 0.000 1.194 10 A HN 0.849 nan 8.150 nan 0.000 0.479 11 E N 1.009 121.163 120.200 -0.076 0.000 2.393 11 E HA 0.819 5.170 4.350 0.001 0.000 0.273 11 E C -1.228 175.510 176.600 0.230 0.000 0.918 11 E CA -0.726 55.694 56.400 0.033 0.000 0.773 11 E CB 2.124 31.847 29.700 0.038 0.000 1.275 11 E HN 0.911 nan 8.360 nan 0.000 0.451 12 F N -0.740 119.310 119.950 0.166 0.000 2.693 12 F HA 0.696 5.223 4.527 0.001 0.000 0.309 12 F C -2.259 173.668 175.800 0.211 0.000 1.129 12 F CA -1.207 56.893 58.000 0.167 0.000 0.948 12 F CB 1.448 40.551 39.000 0.172 0.000 1.315 12 F HN 0.520 nan 8.300 nan 0.000 0.447 13 Y N 2.813 123.313 120.300 0.334 0.000 2.396 13 Y HA 0.692 5.242 4.550 0.001 0.000 0.332 13 Y C -1.895 174.161 175.900 0.260 0.000 1.034 13 Y CA -1.202 57.022 58.100 0.206 0.000 1.057 13 Y CB 1.900 40.421 38.460 0.102 0.000 1.220 13 Y HN 0.942 nan 8.280 nan 0.000 0.440 14 L N 5.090 126.239 121.223 -0.124 0.000 2.334 14 L HA 0.561 4.901 4.340 0.001 0.000 0.273 14 L C 0.011 176.803 176.870 -0.129 0.000 1.013 14 L CA -0.063 54.748 54.840 -0.048 0.000 0.816 14 L CB 1.451 43.489 42.059 -0.035 0.000 1.278 14 L HN 0.765 nan 8.230 nan 0.000 0.431 15 N N 3.152 121.853 118.700 0.002 0.000 2.272 15 N HA 0.157 4.898 4.740 0.001 0.000 0.195 15 N C -1.312 174.209 175.510 0.018 0.000 1.048 15 N CA 1.042 54.110 53.050 0.031 0.000 0.912 15 N CB -0.836 37.706 38.487 0.091 0.000 1.096 15 N HN 0.491 nan 8.380 nan 0.000 0.471 16 P HA -0.162 nan 4.420 nan 0.000 0.222 16 P C 0.275 177.581 177.300 0.010 0.000 1.159 16 P CA 1.944 65.045 63.100 0.001 0.000 0.920 16 P CB -0.185 31.485 31.700 -0.049 0.000 0.793 17 D N -1.431 118.976 120.400 0.010 0.000 2.190 17 D HA -0.159 4.481 4.640 0.001 0.000 0.200 17 D C 0.380 176.663 176.300 -0.028 0.000 0.992 17 D CA 0.821 54.831 54.000 0.017 0.000 0.854 17 D CB -0.560 40.270 40.800 0.049 0.000 0.936 17 D HN 0.287 nan 8.370 nan 0.000 0.462 18 Q N -0.687 119.053 119.800 -0.100 0.000 2.459 18 Q HA -0.175 4.165 4.340 0.001 0.000 0.314 18 Q C -0.984 174.871 176.000 -0.240 0.000 1.432 18 Q CA 0.250 55.975 55.803 -0.130 0.000 0.823 18 Q CB -1.550 27.224 28.738 0.060 0.000 1.124 18 Q HN 0.213 nan 8.270 nan 0.000 0.392 19 S N -0.811 114.615 115.700 -0.457 0.000 2.502 19 S HA 0.868 5.338 4.470 0.001 0.000 0.304 19 S C -0.193 174.134 174.600 -0.455 0.000 1.097 19 S CA 0.136 58.166 58.200 -0.283 0.000 1.045 19 S CB 1.848 65.001 63.200 -0.078 0.000 1.019 19 S HN 0.487 nan 8.310 nan 0.000 0.481 20 G N 2.707 111.343 108.800 -0.274 0.000 2.667 20 G HA2 0.664 4.625 3.960 0.001 0.000 0.298 20 G HA3 0.664 4.625 3.960 0.001 0.000 0.298 20 G C -1.788 172.869 174.900 -0.405 0.000 1.377 20 G CA -0.604 44.315 45.100 -0.302 0.000 0.964 20 G HN 0.626 nan 8.290 nan 0.000 0.493 21 E N -0.499 119.264 120.200 -0.728 0.000 2.408 21 E HA 0.561 4.911 4.350 0.001 0.000 0.275 21 E C -2.024 174.556 176.600 -0.034 0.000 0.935 21 E CA -0.752 55.440 56.400 -0.347 0.000 0.775 21 E CB 3.215 32.669 29.700 -0.410 0.000 1.277 21 E HN 0.321 nan 8.360 nan 0.000 0.455 22 F N 3.029 122.986 119.950 0.011 0.000 2.573 22 F HA 0.543 5.071 4.527 0.001 0.000 0.316 22 F C -1.615 174.259 175.800 0.124 0.000 1.148 22 F CA -0.575 57.479 58.000 0.089 0.000 0.940 22 F CB 1.230 40.315 39.000 0.142 0.000 1.214 22 F HN 0.510 nan 8.300 nan 0.000 0.448 23 M N 4.356 123.896 119.600 -0.100 0.000 2.682 23 M HA 0.639 5.119 4.480 0.001 0.000 0.272 23 M C -2.409 173.706 176.300 -0.309 0.000 1.232 23 M CA -0.650 54.603 55.300 -0.078 0.000 0.849 23 M CB 1.620 34.256 32.600 0.060 0.000 1.695 23 M HN 0.259 nan 8.290 nan 0.000 0.481 24 F N 0.829 120.298 119.950 -0.802 0.000 2.480 24 F HA 0.740 5.267 4.527 0.001 0.000 0.329 24 F C -0.361 175.237 175.800 -0.336 0.000 1.091 24 F CA -0.349 57.257 58.000 -0.657 0.000 0.972 24 F CB 1.473 39.888 39.000 -0.974 0.000 1.150 24 F HN 0.708 nan 8.300 nan 0.000 0.467 25 D N 2.420 122.761 120.400 -0.098 0.000 2.619 25 D HA 0.282 4.922 4.640 0.001 0.000 0.241 25 D C -1.832 174.531 176.300 0.105 0.000 1.087 25 D CA -0.296 53.711 54.000 0.011 0.000 0.851 25 D CB 2.181 42.960 40.800 -0.035 0.000 1.474 25 D HN 0.336 nan 8.370 nan 0.000 0.478 26 F N 3.089 123.034 119.950 -0.007 0.000 2.577 26 F HA 0.216 4.743 4.527 0.001 0.000 0.344 26 F C -0.388 175.423 175.800 0.018 0.000 1.145 26 F CA -0.708 57.289 58.000 -0.005 0.000 0.996 26 F CB 0.594 39.580 39.000 -0.023 0.000 1.248 26 F HN 0.234 nan 8.300 nan 0.000 0.447 27 D N 4.648 124.767 120.400 -0.469 0.000 2.689 27 D HA -0.178 4.463 4.640 0.001 0.000 0.237 27 D C 1.254 177.495 176.300 -0.098 0.000 1.148 27 D CA 1.875 55.675 54.000 -0.333 0.000 0.656 27 D CB -1.066 39.450 40.800 -0.473 0.000 1.050 27 D HN 1.250 nan 8.370 nan 0.000 0.426 28 G N -0.860 107.920 108.800 -0.034 0.000 2.217 28 G HA2 -0.271 3.690 3.960 0.001 0.000 0.246 28 G HA3 -0.271 3.690 3.960 0.001 0.000 0.246 28 G C -0.106 174.851 174.900 0.095 0.000 0.990 28 G CA 0.312 45.436 45.100 0.040 0.000 0.627 28 G HN 0.475 nan 8.290 nan 0.000 0.522 29 D N 0.678 121.147 120.400 0.115 0.000 2.185 29 D HA 0.387 5.028 4.640 0.001 0.000 0.247 29 D C -0.068 176.338 176.300 0.176 0.000 1.027 29 D CA -0.406 53.686 54.000 0.153 0.000 0.861 29 D CB 1.467 42.381 40.800 0.190 0.000 1.202 29 D HN 0.358 nan 8.370 nan 0.000 0.453 30 E N 2.276 122.582 120.200 0.176 0.000 2.299 30 E HA 0.058 4.409 4.350 0.001 0.000 0.272 30 E C 0.736 177.482 176.600 0.244 0.000 1.043 30 E CA -0.172 56.332 56.400 0.173 0.000 0.895 30 E CB 0.678 30.490 29.700 0.186 0.000 1.011 30 E HN 0.433 nan 8.360 nan 0.000 0.432 31 I N 5.053 125.721 120.570 0.163 0.000 2.339 31 I HA -0.002 4.169 4.170 0.001 0.000 0.245 31 I C 0.478 176.833 176.117 0.397 0.000 1.096 31 I CA 0.601 62.041 61.300 0.234 0.000 1.408 31 I CB 0.022 38.091 38.000 0.115 0.000 1.092 31 I HN 0.450 nan 8.210 nan 0.000 0.423 32 F N -0.135 119.884 119.950 0.114 0.000 2.770 32 F HA 0.510 5.037 4.527 0.001 0.000 0.313 32 F C -0.970 174.826 175.800 -0.006 0.000 1.154 32 F CA -1.257 56.671 58.000 -0.121 0.000 0.923 32 F CB 0.813 39.315 39.000 -0.830 0.000 1.301 32 F HN -0.018 nan 8.300 nan 0.000 0.449 33 H N -0.308 118.892 119.070 0.217 0.000 2.980 33 H HA 0.805 5.362 4.556 0.001 0.000 0.367 33 H C -2.110 173.376 175.328 0.262 0.000 1.206 33 H CA -1.195 54.986 56.048 0.223 0.000 1.126 33 H CB 1.538 31.389 29.762 0.148 0.000 1.838 33 H HN 0.708 nan 8.280 nan 0.000 0.552 34 V N 2.083 122.177 119.914 0.300 0.000 2.398 34 V HA 0.059 4.179 4.120 0.001 0.000 0.286 34 V C -0.045 176.152 176.094 0.172 0.000 1.026 34 V CA -0.482 61.893 62.300 0.125 0.000 0.868 34 V CB 1.163 33.063 31.823 0.129 0.000 0.982 34 V HN 0.799 nan 8.190 nan 0.000 0.443 35 D N 5.338 125.778 120.400 0.066 0.000 2.339 35 D HA 0.177 4.817 4.640 0.001 0.000 0.241 35 D C 1.031 177.380 176.300 0.082 0.000 1.183 35 D CA -0.356 53.719 54.000 0.125 0.000 0.859 35 D CB 1.159 42.011 40.800 0.086 0.000 1.067 35 D HN 0.294 nan 8.370 nan 0.000 0.484 36 M N 3.291 122.950 119.600 0.098 0.000 2.149 36 M HA -0.091 4.390 4.480 0.001 0.000 0.261 36 M C 1.890 178.222 176.300 0.053 0.000 1.064 36 M CA 1.154 56.496 55.300 0.070 0.000 1.102 36 M CB -1.578 31.072 32.600 0.083 0.000 1.369 36 M HN 0.559 nan 8.290 nan 0.000 0.408 37 A N 0.663 123.519 122.820 0.061 0.000 1.832 37 A HA -0.143 4.178 4.320 0.001 0.000 0.214 37 A C 2.154 179.758 177.584 0.035 0.000 1.200 37 A CA 1.490 53.557 52.037 0.049 0.000 0.610 37 A CB -0.580 18.454 19.000 0.056 0.000 0.842 37 A HN 0.490 nan 8.150 nan 0.000 0.444 38 K N -0.207 120.214 120.400 0.034 0.000 2.525 38 K HA 0.051 4.372 4.320 0.001 0.000 0.192 38 K C -0.467 176.136 176.600 0.006 0.000 1.029 38 K CA 0.364 56.663 56.287 0.020 0.000 1.029 38 K CB -0.048 32.465 32.500 0.023 0.000 0.814 38 K HN 0.463 nan 8.250 nan 0.000 0.503 39 K N 1.815 122.219 120.400 0.006 0.000 3.071 39 K HA -0.232 4.088 4.320 0.001 0.000 0.262 39 K C -0.526 176.055 176.600 -0.032 0.000 0.977 39 K CA 1.070 57.349 56.287 -0.014 0.000 0.721 39 K CB -1.566 30.921 32.500 -0.022 0.000 1.293 39 K HN 0.553 nan 8.250 nan 0.000 0.475 40 E N -1.097 119.084 120.200 -0.032 0.000 2.336 40 E HA 0.417 4.768 4.350 0.001 0.000 0.267 40 E C -0.854 175.680 176.600 -0.110 0.000 0.906 40 E CA -1.132 55.233 56.400 -0.059 0.000 0.781 40 E CB 1.667 31.344 29.700 -0.039 0.000 1.261 40 E HN -0.035 nan 8.360 nan 0.000 0.436 41 T N 1.475 115.933 114.554 -0.161 0.000 2.749 41 T HA 0.255 4.606 4.350 0.001 0.000 0.295 41 T C -0.431 174.038 174.700 -0.385 0.000 0.936 41 T CA -0.439 61.461 62.100 -0.333 0.000 1.060 41 T CB 0.621 69.197 68.868 -0.487 0.000 0.904 41 T HN 0.298 nan 8.240 nan 0.000 0.500 42 V N 4.948 124.578 119.914 -0.473 0.000 2.311 42 V HA 0.297 4.418 4.120 0.001 0.000 0.275 42 V C -0.420 175.532 176.094 -0.236 0.000 1.022 42 V CA -1.210 60.882 62.300 -0.348 0.000 0.830 42 V CB 0.319 31.848 31.823 -0.491 0.000 1.012 42 V HN 0.842 nan 8.190 nan 0.000 0.452 43 W N 3.802 125.142 121.300 0.067 0.000 2.238 43 W HA 0.435 5.095 4.660 0.001 0.000 0.321 43 W C 1.518 178.139 176.519 0.170 0.000 1.293 43 W CA -0.440 57.020 57.345 0.192 0.000 1.204 43 W CB 0.474 30.031 29.460 0.162 0.000 1.167 43 W HN 0.468 nan 8.180 nan 0.000 0.553 44 R N 1.861 122.655 120.500 0.490 0.000 2.091 44 R HA -0.007 4.333 4.340 0.001 0.000 0.238 44 R C 0.008 176.347 176.300 0.064 0.000 1.136 44 R CA 1.571 57.850 56.100 0.299 0.000 0.959 44 R CB -0.442 30.085 30.300 0.379 0.000 0.856 44 R HN 0.525 nan 8.270 nan 0.000 0.437 45 L N 0.760 121.874 121.223 -0.182 0.000 2.356 45 L HA 0.288 4.628 4.340 0.001 0.000 0.277 45 L C 0.847 177.477 176.870 -0.399 0.000 0.996 45 L CA -0.635 53.891 54.840 -0.523 0.000 0.822 45 L CB 2.097 43.468 42.059 -1.147 0.000 1.256 45 L HN 0.200 nan 8.230 nan 0.000 0.413 46 E N 1.931 121.998 120.200 -0.222 0.000 2.114 46 E HA -0.288 4.062 4.350 0.001 0.000 0.199 46 E C 1.508 177.924 176.600 -0.306 0.000 1.008 46 E CA 2.073 58.369 56.400 -0.173 0.000 0.810 46 E CB 0.162 29.781 29.700 -0.135 0.000 0.739 46 E HN 0.788 nan 8.360 nan 0.000 0.456 47 E N 0.598 120.581 120.200 -0.361 0.000 2.097 47 E HA -0.240 4.111 4.350 0.001 0.000 0.196 47 E C 1.846 178.153 176.600 -0.489 0.000 1.000 47 E CA 1.300 57.457 56.400 -0.405 0.000 0.804 47 E CB -0.548 29.021 29.700 -0.219 0.000 0.740 47 E HN 0.178 nan 8.360 nan 0.000 0.454 48 F N 1.953 121.690 119.950 -0.356 0.000 2.091 48 F HA -0.044 4.483 4.527 0.001 0.000 0.299 48 F C 2.657 177.820 175.800 -1.061 0.000 1.103 48 F CA 1.279 59.006 58.000 -0.455 0.000 1.228 48 F CB -1.435 37.476 39.000 -0.148 0.000 0.984 48 F HN 0.193 nan 8.300 nan 0.000 0.477 49 G N -0.554 107.581 108.800 -1.108 0.000 2.807 49 G HA2 -0.130 3.831 3.960 0.001 0.000 0.207 49 G HA3 -0.130 3.831 3.960 0.001 0.000 0.207 49 G C 1.663 176.109 174.900 -0.757 0.000 1.151 49 G CA 0.082 44.308 45.100 -1.458 0.000 0.800 49 G HN 0.316 nan 8.290 nan 0.000 0.523 50 R N -1.148 118.871 120.500 -0.802 0.000 2.254 50 R HA 0.201 4.542 4.340 0.001 0.000 0.193 50 R C 0.823 176.771 176.300 -0.588 0.000 0.929 50 R CA 0.227 55.886 56.100 -0.735 0.000 1.038 50 R CB 0.162 29.850 30.300 -1.020 0.000 1.009 50 R HN 0.390 nan 8.270 nan 0.000 0.512 51 F N -0.240 119.561 119.950 -0.248 0.000 2.682 51 F HA 0.494 5.022 4.527 0.001 0.000 0.308 51 F C 0.534 176.208 175.800 -0.210 0.000 1.093 51 F CA -0.843 57.044 58.000 -0.187 0.000 1.244 51 F CB 0.617 39.532 39.000 -0.141 0.000 1.052 51 F HN -0.134 nan 8.300 nan 0.000 0.573 52 A N -0.332 122.349 122.820 -0.231 0.000 2.602 52 A HA 0.813 5.134 4.320 0.001 0.000 0.290 52 A C -0.545 176.982 177.584 -0.095 0.000 1.114 52 A CA -0.131 51.814 52.037 -0.153 0.000 0.683 52 A CB 1.060 19.991 19.000 -0.115 0.000 1.281 52 A HN 0.075 nan 8.150 nan 0.000 0.416 53 S N -0.733 115.078 115.700 0.184 0.000 2.685 53 S HA 0.902 5.373 4.470 0.001 0.000 0.282 53 S C -1.188 173.579 174.600 0.279 0.000 1.159 53 S CA -0.603 57.786 58.200 0.316 0.000 0.833 53 S CB 1.679 64.945 63.200 0.111 0.000 1.151 53 S HN 1.990 nan 8.310 nan 0.000 0.485 54 F N 0.634 120.519 119.950 -0.107 0.000 2.639 54 F HA 0.518 5.045 4.527 0.001 0.000 0.326 54 F C -1.101 174.535 175.800 -0.273 0.000 1.150 54 F CA -0.407 57.398 58.000 -0.326 0.000 1.057 54 F CB 1.672 40.150 39.000 -0.870 0.000 1.300 54 F HN 0.749 nan 8.300 nan 0.000 0.486 55 E N 4.810 124.423 120.200 -0.980 0.000 1.985 55 E HA 0.424 4.775 4.350 0.001 0.000 0.268 55 E C 0.808 176.918 176.600 -0.816 0.000 1.219 55 E CA 0.700 56.674 56.400 -0.711 0.000 0.942 55 E CB 0.814 30.197 29.700 -0.529 0.000 1.045 55 E HN 0.691 nan 8.360 nan 0.000 0.413 56 A N 4.587 127.165 122.820 -0.403 0.000 1.917 56 A HA -0.316 4.005 4.320 0.001 0.000 0.219 56 A C 1.828 179.286 177.584 -0.210 0.000 1.182 56 A CA 1.921 53.837 52.037 -0.201 0.000 0.633 56 A CB -0.425 18.510 19.000 -0.109 0.000 0.819 56 A HN 0.766 nan 8.150 nan 0.000 0.448 57 Q N -0.863 118.815 119.800 -0.203 0.000 2.133 57 Q HA -0.197 4.143 4.340 0.001 0.000 0.208 57 Q C 2.138 178.037 176.000 -0.168 0.000 0.991 57 Q CA 1.395 57.106 55.803 -0.152 0.000 0.867 57 Q CB -0.637 28.021 28.738 -0.133 0.000 0.911 57 Q HN 0.710 nan 8.270 nan 0.000 0.417 58 G N 0.565 109.217 108.800 -0.246 0.000 2.450 58 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 58 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 58 G C 1.431 176.222 174.900 -0.182 0.000 1.130 58 G CA 0.913 45.888 45.100 -0.207 0.000 0.760 58 G HN 0.444 nan 8.290 nan 0.000 0.557 59 A N 0.659 123.297 122.820 -0.303 0.000 1.898 59 A HA 0.192 4.513 4.320 0.001 0.000 0.214 59 A C 2.311 179.791 177.584 -0.173 0.000 1.183 59 A CA 0.928 52.656 52.037 -0.515 0.000 0.622 59 A CB -0.308 18.210 19.000 -0.803 0.000 0.824 59 A HN 0.246 nan 8.150 nan 0.000 0.444 60 L N -0.316 120.838 121.223 -0.115 0.000 2.129 60 L HA -0.233 4.108 4.340 0.001 0.000 0.212 60 L C 2.933 179.785 176.870 -0.030 0.000 1.087 60 L CA 2.041 56.854 54.840 -0.045 0.000 0.757 60 L CB -1.756 40.277 42.059 -0.043 0.000 0.896 60 L HN 0.480 nan 8.230 nan 0.000 0.434 61 A N -0.111 122.685 122.820 -0.040 0.000 1.873 61 A HA -0.190 4.130 4.320 0.001 0.000 0.215 61 A C 2.141 179.733 177.584 0.014 0.000 1.186 61 A CA 1.569 53.595 52.037 -0.017 0.000 0.616 61 A CB -0.470 18.518 19.000 -0.021 0.000 0.823 61 A HN 0.385 nan 8.150 nan 0.000 0.442 62 N N 0.273 119.005 118.700 0.054 0.000 2.120 62 N HA -0.110 4.631 4.740 0.001 0.000 0.188 62 N C 1.562 177.126 175.510 0.090 0.000 1.024 62 N CA 1.331 54.453 53.050 0.119 0.000 0.852 62 N CB -0.354 38.297 38.487 0.273 0.000 1.003 62 N HN 0.367 nan 8.380 nan 0.000 0.424 63 I N 1.122 121.743 120.570 0.085 0.000 2.264 63 I HA -0.188 3.983 4.170 0.001 0.000 0.248 63 I C 2.157 178.217 176.117 -0.096 0.000 1.111 63 I CA 0.743 62.066 61.300 0.038 0.000 1.382 63 I CB -1.438 36.608 38.000 0.076 0.000 1.060 63 I HN 0.026 nan 8.210 nan 0.000 0.418 64 A N 0.399 123.178 122.820 -0.068 0.000 1.933 64 A HA -0.118 4.203 4.320 0.001 0.000 0.218 64 A C 2.488 180.009 177.584 -0.104 0.000 1.175 64 A CA 1.559 53.534 52.037 -0.103 0.000 0.628 64 A CB -0.758 18.209 19.000 -0.056 0.000 0.814 64 A HN 0.269 nan 8.150 nan 0.000 0.444 65 V N 0.367 120.249 119.914 -0.054 0.000 2.591 65 V HA -0.148 3.972 4.120 0.001 0.000 0.249 65 V C 1.847 177.912 176.094 -0.048 0.000 1.053 65 V CA 1.843 64.121 62.300 -0.036 0.000 1.068 65 V CB -0.609 31.215 31.823 0.002 0.000 0.689 65 V HN 0.489 nan 8.190 nan 0.000 0.462 66 D N 0.266 120.634 120.400 -0.054 0.000 2.183 66 D HA -0.117 4.524 4.640 0.001 0.000 0.203 66 D C 2.160 178.377 176.300 -0.139 0.000 0.969 66 D CA 0.921 54.901 54.000 -0.034 0.000 0.842 66 D CB -0.020 40.808 40.800 0.047 0.000 0.957 66 D HN 0.428 nan 8.370 nan 0.000 0.484 67 K N 0.964 121.145 120.400 -0.365 0.000 2.009 67 K HA -0.093 4.227 4.320 0.001 0.000 0.210 67 K C 2.207 178.696 176.600 -0.185 0.000 1.049 67 K CA 1.288 57.259 56.287 -0.526 0.000 0.929 67 K CB -0.115 32.027 32.500 -0.596 0.000 0.714 67 K HN -0.003 nan 8.250 nan 0.000 0.440 68 A N 1.904 124.648 122.820 -0.127 0.000 1.933 68 A HA -0.184 4.136 4.320 0.001 0.000 0.218 68 A C 1.804 179.367 177.584 -0.035 0.000 1.175 68 A CA 1.623 53.624 52.037 -0.060 0.000 0.628 68 A CB -0.451 18.521 19.000 -0.046 0.000 0.814 68 A HN 0.242 nan 8.150 nan 0.000 0.444 69 N N -0.271 118.412 118.700 -0.030 0.000 2.188 69 N HA -0.110 4.630 4.740 0.001 0.000 0.184 69 N C 1.598 177.109 175.510 0.002 0.000 1.018 69 N CA 1.355 54.400 53.050 -0.009 0.000 0.858 69 N CB -0.499 37.990 38.487 0.003 0.000 0.989 69 N HN 0.434 nan 8.380 nan 0.000 0.426 70 L N 2.040 123.277 121.223 0.024 0.000 2.046 70 L HA -0.111 4.230 4.340 0.001 0.000 0.208 70 L C 1.795 178.675 176.870 0.017 0.000 1.077 70 L CA 1.719 56.593 54.840 0.056 0.000 0.747 70 L CB -0.641 41.510 42.059 0.153 0.000 0.896 70 L HN 0.127 nan 8.230 nan 0.000 0.432 71 E N -0.351 119.854 120.200 0.009 0.000 2.077 71 E HA -0.222 4.129 4.350 0.001 0.000 0.193 71 E C 2.287 178.853 176.600 -0.056 0.000 0.989 71 E CA 1.672 58.064 56.400 -0.013 0.000 0.800 71 E CB -0.246 29.458 29.700 0.007 0.000 0.746 71 E HN 0.574 nan 8.360 nan 0.000 0.452 72 I N 0.639 121.185 120.570 -0.040 0.000 2.226 72 I HA -0.268 3.903 4.170 0.001 0.000 0.245 72 I C 2.469 178.543 176.117 -0.072 0.000 1.100 72 I CA 0.805 62.077 61.300 -0.048 0.000 1.374 72 I CB -0.130 37.853 38.000 -0.028 0.000 1.057 72 I HN 0.179 nan 8.210 nan 0.000 0.413 73 M N -0.095 119.469 119.600 -0.060 0.000 2.200 73 M HA -0.123 4.358 4.480 0.001 0.000 0.265 73 M C 2.424 178.653 176.300 -0.118 0.000 1.066 73 M CA 1.746 57.006 55.300 -0.066 0.000 1.127 73 M CB -1.294 31.285 32.600 -0.035 0.000 1.379 73 M HN 0.220 nan 8.290 nan 0.000 0.420 74 T N 0.789 115.249 114.554 -0.157 0.000 2.684 74 T HA -0.164 4.186 4.350 0.001 0.000 0.267 74 T C 1.866 176.256 174.700 -0.516 0.000 1.036 74 T CA 1.417 63.348 62.100 -0.281 0.000 1.148 74 T CB -0.102 68.601 68.868 -0.276 0.000 0.863 74 T HN 0.401 nan 8.240 nan 0.000 0.436 75 K N 0.617 120.717 120.400 -0.500 0.000 2.097 75 K HA 0.009 4.330 4.320 0.001 0.000 0.205 75 K C 2.540 179.014 176.600 -0.210 0.000 1.050 75 K CA 0.767 56.774 56.287 -0.466 0.000 0.938 75 K CB -0.136 32.239 32.500 -0.207 0.000 0.718 75 K HN 0.152 nan 8.250 nan 0.000 0.442 76 R N 1.252 121.668 120.500 -0.141 0.000 2.096 76 R HA -0.107 4.234 4.340 0.001 0.000 0.235 76 R C 1.933 178.194 176.300 -0.066 0.000 1.127 76 R CA 1.886 57.941 56.100 -0.075 0.000 0.968 76 R CB -0.066 30.201 30.300 -0.055 0.000 0.861 76 R HN 0.217 nan 8.270 nan 0.000 0.440 77 S N 0.146 115.791 115.700 -0.093 0.000 2.631 77 S HA 0.052 4.523 4.470 0.001 0.000 0.217 77 S C -0.019 174.556 174.600 -0.040 0.000 0.958 77 S CA -0.154 58.011 58.200 -0.058 0.000 0.920 77 S CB -0.016 63.151 63.200 -0.055 0.000 0.776 77 S HN 0.374 nan 8.310 nan 0.000 0.517 78 N N 1.360 120.025 118.700 -0.059 0.000 2.708 78 N HA -0.211 4.530 4.740 0.001 0.000 0.255 78 N C -1.005 174.609 175.510 0.174 0.000 1.046 78 N CA 1.056 54.151 53.050 0.076 0.000 0.715 78 N CB -2.514 36.031 38.487 0.097 0.000 0.895 78 N HN 0.630 nan 8.380 nan 0.000 0.545 79 Y N -3.186 117.116 120.300 0.005 0.000 3.037 79 Y HA -0.284 4.267 4.550 0.001 0.000 0.204 79 Y C 0.618 176.518 175.900 -0.000 0.000 1.275 79 Y CA 1.043 59.145 58.100 0.003 0.000 1.066 79 Y CB -2.379 36.080 38.460 -0.001 0.000 1.305 79 Y HN 0.166 nan 8.280 nan 0.000 0.499 80 T N 2.100 116.684 114.554 0.050 0.000 2.728 80 T HA 0.408 4.759 4.350 0.001 0.000 0.296 80 T C -1.518 173.200 174.700 0.031 0.000 0.940 80 T CA -1.156 60.968 62.100 0.041 0.000 1.013 80 T CB 0.833 69.712 68.868 0.018 0.000 0.912 80 T HN 0.019 nan 8.240 nan 0.000 0.484 81 P HA 0.284 nan 4.420 nan 0.000 0.272 81 P C 0.092 177.407 177.300 0.024 0.000 1.223 81 P CA -0.719 62.396 63.100 0.025 0.000 0.784 81 P CB 0.605 32.312 31.700 0.013 0.000 0.923 82 I N 0.672 121.259 120.570 0.029 0.000 2.779 82 I HA 0.070 4.241 4.170 0.001 0.000 0.285 82 I C -0.196 175.950 176.117 0.049 0.000 1.134 82 I CA 0.089 61.413 61.300 0.041 0.000 1.398 82 I CB 0.720 38.752 38.000 0.053 0.000 1.404 82 I HN 0.264 nan 8.210 nan 0.000 0.587 83 T N 6.556 121.143 114.554 0.055 0.000 2.771 83 T HA 0.257 4.608 4.350 0.001 0.000 0.291 83 T C -0.141 174.616 174.700 0.096 0.000 0.954 83 T CA -0.601 61.536 62.100 0.062 0.000 1.045 83 T CB 0.228 69.124 68.868 0.047 0.000 0.917 83 T HN 0.507 nan 8.240 nan 0.000 0.484 84 N N 2.084 120.858 118.700 0.123 0.000 2.479 84 N HA 0.257 4.997 4.740 0.001 0.000 0.257 84 N C -0.744 174.869 175.510 0.172 0.000 1.232 84 N CA -0.142 53.029 53.050 0.200 0.000 0.920 84 N CB 1.056 39.684 38.487 0.235 0.000 1.105 84 N HN 0.273 nan 8.380 nan 0.000 0.444 85 V N 3.751 123.787 119.914 0.204 0.000 2.447 85 V HA 0.275 4.396 4.120 0.001 0.000 0.292 85 V C -2.196 173.929 176.094 0.053 0.000 1.021 85 V CA -1.645 60.717 62.300 0.102 0.000 0.850 85 V CB 2.012 33.867 31.823 0.053 0.000 1.005 85 V HN 0.522 nan 8.190 nan 0.000 0.426 86 P HA 0.205 nan 4.420 nan 0.000 0.269 86 P C -2.624 174.575 177.300 -0.169 0.000 1.217 86 P CA -0.787 62.254 63.100 -0.098 0.000 0.783 86 P CB 0.082 31.769 31.700 -0.022 0.000 0.898 87 P HA 0.258 nan 4.420 nan 0.000 0.276 87 P C -0.827 176.361 177.300 -0.187 0.000 1.252 87 P CA -0.186 62.759 63.100 -0.259 0.000 0.802 87 P CB 0.636 32.001 31.700 -0.557 0.000 1.035 88 E N 0.443 120.536 120.200 -0.178 0.000 2.165 88 E HA 0.404 4.755 4.350 0.001 0.000 0.266 88 E C -1.363 175.110 176.600 -0.211 0.000 0.889 88 E CA -0.662 55.650 56.400 -0.147 0.000 0.756 88 E CB 0.987 30.621 29.700 -0.110 0.000 1.131 88 E HN 0.073 nan 8.360 nan 0.000 0.411 89 V N 3.172 122.983 119.914 -0.171 0.000 2.581 89 V HA 0.532 4.653 4.120 0.001 0.000 0.303 89 V C -0.128 175.922 176.094 -0.073 0.000 1.041 89 V CA -0.490 61.701 62.300 -0.182 0.000 0.907 89 V CB 2.088 33.787 31.823 -0.207 0.000 0.994 89 V HN 0.714 nan 8.190 nan 0.000 0.442 90 T N 2.871 117.412 114.554 -0.023 0.000 2.933 90 T HA 0.649 5.000 4.350 0.001 0.000 0.305 90 T C -1.020 173.742 174.700 0.104 0.000 1.092 90 T CA -0.453 61.697 62.100 0.083 0.000 1.008 90 T CB 2.008 70.986 68.868 0.183 0.000 1.102 90 T HN 0.362 nan 8.240 nan 0.000 0.469 91 V N 4.488 124.484 119.914 0.138 0.000 2.588 91 V HA 0.812 4.933 4.120 0.001 0.000 0.304 91 V C -0.557 175.656 176.094 0.198 0.000 1.042 91 V CA -0.772 61.631 62.300 0.171 0.000 0.877 91 V CB 1.424 33.368 31.823 0.203 0.000 0.996 91 V HN 0.836 nan 8.190 nan 0.000 0.425 92 L N 2.070 123.375 121.223 0.137 0.000 2.720 92 L HA 0.915 5.256 4.340 0.001 0.000 0.261 92 L C -0.364 176.491 176.870 -0.024 0.000 1.046 92 L CA -0.749 54.154 54.840 0.104 0.000 0.886 92 L CB 2.294 44.437 42.059 0.141 0.000 1.493 92 L HN 0.621 nan 8.230 nan 0.000 0.407 93 T N -3.225 111.303 114.554 -0.043 0.000 2.944 93 T HA 0.266 4.616 4.350 0.001 0.000 0.284 93 T C 0.584 175.299 174.700 0.026 0.000 1.010 93 T CA -0.033 62.024 62.100 -0.073 0.000 1.025 93 T CB 1.782 70.594 68.868 -0.094 0.000 1.079 93 T HN 0.854 nan 8.240 nan 0.000 0.516 94 N N 0.345 119.059 118.700 0.023 0.000 2.084 94 N HA -0.092 4.648 4.740 0.001 0.000 0.190 94 N C 0.629 176.154 175.510 0.025 0.000 1.030 94 N CA 1.115 54.181 53.050 0.026 0.000 0.849 94 N CB 0.093 38.577 38.487 -0.004 0.000 1.012 94 N HN 0.819 nan 8.380 nan 0.000 0.423 95 S N -0.985 114.730 115.700 0.024 0.000 2.720 95 S HA 0.522 4.992 4.470 0.001 0.000 0.287 95 S C -2.959 171.684 174.600 0.072 0.000 1.168 95 S CA -1.392 56.830 58.200 0.037 0.000 0.832 95 S CB 1.687 64.895 63.200 0.013 0.000 1.166 95 S HN -0.130 nan 8.310 nan 0.000 0.493 96 P HA 0.235 nan 4.420 nan 0.000 0.265 96 P C -0.914 176.478 177.300 0.153 0.000 1.193 96 P CA -0.208 62.969 63.100 0.130 0.000 0.765 96 P CB 0.333 32.094 31.700 0.102 0.000 0.823 97 V N 4.660 124.735 119.914 0.269 0.000 2.530 97 V HA 0.163 4.284 4.120 0.001 0.000 0.282 97 V C 0.514 176.812 176.094 0.339 0.000 1.048 97 V CA 0.301 62.795 62.300 0.324 0.000 0.997 97 V CB 0.535 32.748 31.823 0.650 0.000 0.987 97 V HN 0.484 nan 8.190 nan 0.000 0.477 98 E N 4.188 124.456 120.200 0.113 0.000 2.241 98 E HA 0.424 4.774 4.350 0.001 0.000 0.263 98 E C -0.685 175.818 176.600 -0.161 0.000 0.882 98 E CA -0.700 55.725 56.400 0.042 0.000 0.769 98 E CB 2.343 32.056 29.700 0.022 0.000 1.185 98 E HN 0.507 nan 8.360 nan 0.000 0.415 99 L N 2.919 123.958 121.223 -0.306 0.000 2.573 99 L HA -0.033 4.307 4.340 0.001 0.000 0.290 99 L C 1.319 178.072 176.870 -0.195 0.000 1.247 99 L CA 0.596 55.220 54.840 -0.361 0.000 0.876 99 L CB -0.091 41.776 42.059 -0.321 0.000 1.123 99 L HN 0.666 nan 8.230 nan 0.000 0.505 100 R N -0.523 119.866 120.500 -0.184 0.000 3.922 100 R HA -0.144 4.196 4.340 0.001 0.000 0.447 100 R C -0.486 175.729 176.300 -0.141 0.000 1.035 100 R CA 1.043 57.063 56.100 -0.133 0.000 1.289 100 R CB -0.963 29.283 30.300 -0.090 0.000 1.906 100 R HN 0.593 nan 8.270 nan 0.000 0.540 101 E N 1.215 121.311 120.200 -0.173 0.000 2.113 101 E HA 0.292 4.643 4.350 0.001 0.000 0.273 101 E C -2.420 174.034 176.600 -0.244 0.000 0.924 101 E CA -2.492 53.809 56.400 -0.165 0.000 0.764 101 E CB 1.273 30.903 29.700 -0.117 0.000 1.104 101 E HN -0.043 nan 8.360 nan 0.000 0.406 102 P HA -0.072 nan 4.420 nan 0.000 0.261 102 P C -0.081 177.039 177.300 -0.301 0.000 1.165 102 P CA 0.664 63.599 63.100 -0.275 0.000 0.759 102 P CB 0.555 32.150 31.700 -0.175 0.000 0.772 103 N N 1.682 120.115 118.700 -0.446 0.000 3.387 103 N HA 0.582 5.323 4.740 0.001 0.000 0.322 103 N C -1.850 173.551 175.510 -0.180 0.000 1.588 103 N CA -0.486 52.367 53.050 -0.328 0.000 0.778 103 N CB 1.872 40.117 38.487 -0.404 0.000 1.883 103 N HN -0.032 nan 8.380 nan 0.000 0.628 104 V N 1.501 121.408 119.914 -0.011 0.000 2.711 104 V HA 0.441 4.562 4.120 0.001 0.000 0.304 104 V C -0.380 175.707 176.094 -0.012 0.000 1.097 104 V CA -0.695 61.628 62.300 0.038 0.000 0.906 104 V CB 1.911 33.731 31.823 -0.004 0.000 1.015 104 V HN 0.466 nan 8.190 nan 0.000 0.427 105 L N 5.180 126.257 121.223 -0.243 0.000 2.305 105 L HA 0.557 4.898 4.340 0.001 0.000 0.281 105 L C -0.566 176.288 176.870 -0.028 0.000 1.085 105 L CA -0.159 54.420 54.840 -0.435 0.000 0.813 105 L CB 1.199 42.629 42.059 -1.050 0.000 1.157 105 L HN 0.505 nan 8.230 nan 0.000 0.436 106 I N 3.020 123.689 120.570 0.164 0.000 2.389 106 I HA 0.222 4.392 4.170 0.001 0.000 0.288 106 I C -0.562 175.758 176.117 0.338 0.000 0.999 106 I CA -0.378 61.110 61.300 0.312 0.000 1.129 106 I CB 1.910 40.090 38.000 0.300 0.000 1.288 106 I HN 0.543 nan 8.210 nan 0.000 0.444 107 c N 7.722 126.506 118.600 0.306 0.000 2.264 107 c HA 0.495 5.065 4.570 0.001 0.000 0.324 107 c C -0.488 173.618 174.090 0.028 0.000 1.267 107 c CA -0.542 55.795 56.329 0.013 0.000 1.618 107 c CB -0.267 41.946 42.510 -0.496 0.000 2.278 107 c HN 0.614 nan 8.230 nan 0.000 0.499 108 F N 7.814 127.661 119.950 -0.171 0.000 2.361 108 F HA 0.692 5.219 4.527 0.001 0.000 0.364 108 F C -0.449 175.176 175.800 -0.290 0.000 1.117 108 F CA -1.320 56.480 58.000 -0.334 0.000 1.071 108 F CB 0.546 39.379 39.000 -0.279 0.000 1.188 108 F HN 0.490 nan 8.300 nan 0.000 0.464 109 I N 5.751 125.897 120.570 -0.706 0.000 2.331 109 I HA 0.332 4.503 4.170 0.001 0.000 0.292 109 I C -0.569 175.120 176.117 -0.714 0.000 0.998 109 I CA -0.075 60.853 61.300 -0.620 0.000 1.267 109 I CB 1.256 38.960 38.000 -0.495 0.000 1.386 109 I HN 0.504 nan 8.210 nan 0.000 0.476 110 D N 4.559 124.629 120.400 -0.550 0.000 2.596 110 D HA 0.398 5.039 4.640 0.001 0.000 0.234 110 D C -0.980 175.285 176.300 -0.059 0.000 1.181 110 D CA -0.752 53.003 54.000 -0.410 0.000 0.856 110 D CB 1.320 41.651 40.800 -0.780 0.000 1.498 110 D HN 0.400 nan 8.370 nan 0.000 0.446 111 K N 0.876 121.224 120.400 -0.086 0.000 3.244 111 K HA -0.182 4.138 4.320 0.001 0.000 0.270 111 K C -0.837 175.753 176.600 -0.018 0.000 1.016 111 K CA 0.813 57.048 56.287 -0.086 0.000 0.754 111 K CB -1.946 30.512 32.500 -0.070 0.000 1.326 111 K HN 0.377 nan 8.250 nan 0.000 0.465 112 F N -2.618 117.250 119.950 -0.135 0.000 2.629 112 F HA 0.853 5.381 4.527 0.001 0.000 0.316 112 F C -0.256 175.545 175.800 0.002 0.000 1.081 112 F CA -0.966 56.918 58.000 -0.193 0.000 0.954 112 F CB 2.431 41.140 39.000 -0.485 0.000 1.337 112 F HN -0.110 nan 8.300 nan 0.000 0.474 113 T N 1.840 116.483 114.554 0.149 0.000 2.977 113 T HA 0.444 4.795 4.350 0.001 0.000 0.345 113 T C -3.227 171.672 174.700 0.331 0.000 1.562 113 T CA -1.147 61.059 62.100 0.177 0.000 1.090 113 T CB 1.862 70.802 68.868 0.120 0.000 1.383 113 T HN 0.671 nan 8.240 nan 0.000 0.484 114 P HA 0.309 nan 4.420 nan 0.000 0.273 114 P C -2.650 174.519 177.300 -0.219 0.000 1.250 114 P CA -1.296 61.787 63.100 -0.028 0.000 0.793 114 P CB -0.518 31.207 31.700 0.041 0.000 1.011 115 P HA 0.102 nan 4.420 nan 0.000 0.232 115 P C -0.900 175.730 177.300 -1.118 0.000 1.738 115 P CA 0.615 62.826 63.100 -1.481 0.000 0.948 115 P CB -0.414 29.794 31.700 -2.486 0.000 1.943 116 V N 1.192 120.835 119.914 -0.451 0.000 2.567 116 V HA 0.446 4.567 4.120 0.001 0.000 0.298 116 V C -0.035 175.866 176.094 -0.320 0.000 1.047 116 V CA -0.902 61.149 62.300 -0.415 0.000 0.880 116 V CB 2.439 33.772 31.823 -0.816 0.000 1.009 116 V HN 0.072 nan 8.190 nan 0.000 0.429 117 V N 1.298 121.170 119.914 -0.070 0.000 2.971 117 V HA 0.753 4.874 4.120 0.001 0.000 0.309 117 V C -1.068 174.933 176.094 -0.155 0.000 1.130 117 V CA -0.763 61.429 62.300 -0.180 0.000 0.964 117 V CB 2.664 34.350 31.823 -0.229 0.000 1.029 117 V HN 0.642 nan 8.190 nan 0.000 0.427 118 N N 1.693 120.265 118.700 -0.213 0.000 2.424 118 N HA 0.719 5.459 4.740 0.001 0.000 0.271 118 N C -1.050 174.305 175.510 -0.258 0.000 0.985 118 N CA -0.238 52.709 53.050 -0.173 0.000 0.921 118 N CB 1.903 40.308 38.487 -0.138 0.000 1.149 118 N HN 0.708 nan 8.380 nan 0.000 0.492 119 V N 2.109 121.835 119.914 -0.313 0.000 2.443 119 V HA 0.468 4.589 4.120 0.001 0.000 0.293 119 V C -0.237 175.606 176.094 -0.418 0.000 1.021 119 V CA -0.508 61.470 62.300 -0.536 0.000 0.848 119 V CB 1.718 32.865 31.823 -1.127 0.000 0.998 119 V HN 0.567 nan 8.190 nan 0.000 0.424 120 T N 3.701 118.044 114.554 -0.351 0.000 2.824 120 T HA 0.452 4.802 4.350 0.001 0.000 0.282 120 T C -0.816 173.781 174.700 -0.173 0.000 0.993 120 T CA -0.366 61.626 62.100 -0.180 0.000 0.967 120 T CB 1.043 69.864 68.868 -0.078 0.000 0.960 120 T HN 0.554 nan 8.240 nan 0.000 0.441 121 W N 2.935 124.214 121.300 -0.034 0.000 2.315 121 W HA 0.626 5.286 4.660 0.001 0.000 0.316 121 W C -0.430 176.111 176.519 0.038 0.000 1.211 121 W CA -0.837 56.514 57.345 0.009 0.000 1.201 121 W CB 0.760 30.242 29.460 0.036 0.000 1.184 121 W HN 0.315 nan 8.180 nan 0.000 0.544 122 L N 4.390 125.821 121.223 0.347 0.000 2.376 122 L HA 0.500 4.841 4.340 0.001 0.000 0.275 122 L C -0.006 176.951 176.870 0.145 0.000 0.987 122 L CA -1.063 53.892 54.840 0.192 0.000 0.828 122 L CB 1.675 43.800 42.059 0.111 0.000 1.249 122 L HN 0.324 nan 8.230 nan 0.000 0.409 123 R N 4.196 124.713 120.500 0.028 0.000 2.246 123 R HA 0.258 4.598 4.340 0.001 0.000 0.332 123 R C -0.357 175.844 176.300 -0.165 0.000 0.974 123 R CA -0.309 55.642 56.100 -0.247 0.000 0.837 123 R CB 0.573 30.720 30.300 -0.255 0.000 1.145 123 R HN 0.735 nan 8.270 nan 0.000 0.467 124 N N 3.106 121.702 118.700 -0.173 0.000 2.735 124 N HA -0.222 4.518 4.740 0.001 0.000 0.248 124 N C 0.676 176.174 175.510 -0.021 0.000 1.083 124 N CA 1.426 54.431 53.050 -0.075 0.000 0.703 124 N CB -1.050 37.391 38.487 -0.076 0.000 1.005 124 N HN 1.077 nan 8.380 nan 0.000 0.550 125 G N -1.342 107.459 108.800 0.003 0.000 2.299 125 G HA2 -0.351 3.609 3.960 0.001 0.000 0.237 125 G HA3 -0.351 3.609 3.960 0.001 0.000 0.237 125 G C 0.041 174.954 174.900 0.023 0.000 1.027 125 G CA 0.769 45.881 45.100 0.020 0.000 0.619 125 G HN 0.506 nan 8.290 nan 0.000 0.513 126 K N 1.577 121.987 120.400 0.017 0.000 2.118 126 K HA 0.519 4.840 4.320 0.001 0.000 0.267 126 K C -2.619 174.013 176.600 0.052 0.000 0.991 126 K CA -2.017 54.287 56.287 0.028 0.000 0.916 126 K CB 1.410 33.922 32.500 0.020 0.000 1.041 126 K HN 0.025 nan 8.250 nan 0.000 0.455 127 P HA -0.024 nan 4.420 nan 0.000 0.266 127 P C -1.066 176.296 177.300 0.103 0.000 1.195 127 P CA -0.094 63.059 63.100 0.088 0.000 0.768 127 P CB 0.559 32.300 31.700 0.068 0.000 0.838 128 V N 2.458 122.463 119.914 0.151 0.000 2.525 128 V HA 0.336 4.457 4.120 0.001 0.000 0.299 128 V C 0.849 177.033 176.094 0.151 0.000 1.034 128 V CA -0.141 62.242 62.300 0.139 0.000 0.863 128 V CB 1.541 33.458 31.823 0.156 0.000 0.999 128 V HN 0.728 nan 8.190 nan 0.000 0.423 129 T N -0.888 113.731 114.554 0.110 0.000 2.980 129 T HA 0.072 4.423 4.350 0.001 0.000 0.252 129 T C 0.759 175.508 174.700 0.083 0.000 0.962 129 T CA 0.129 62.297 62.100 0.114 0.000 0.932 129 T CB 0.236 69.164 68.868 0.101 0.000 1.188 129 T HN 0.487 nan 8.240 nan 0.000 0.500 130 T N 2.354 116.944 114.554 0.060 0.000 2.902 130 T HA 0.430 4.781 4.350 0.001 0.000 0.301 130 T C 1.577 176.294 174.700 0.029 0.000 1.012 130 T CA 1.064 63.190 62.100 0.043 0.000 1.151 130 T CB 0.224 69.113 68.868 0.035 0.000 0.946 130 T HN 0.869 nan 8.240 nan 0.000 0.542 131 G N 2.081 110.898 108.800 0.028 0.000 2.284 131 G HA2 -0.303 3.657 3.960 0.001 0.000 0.261 131 G HA3 -0.303 3.657 3.960 0.001 0.000 0.261 131 G C 0.461 175.379 174.900 0.030 0.000 0.997 131 G CA 0.224 45.333 45.100 0.015 0.000 0.621 131 G HN 1.332 nan 8.290 nan 0.000 0.534 132 V N -0.074 119.873 119.914 0.056 0.000 3.139 132 V HA 0.717 4.838 4.120 0.001 0.000 0.307 132 V C 0.415 176.605 176.094 0.160 0.000 1.095 132 V CA 0.654 63.026 62.300 0.120 0.000 1.160 132 V CB 1.407 33.359 31.823 0.215 0.000 1.003 132 V HN 2.054 nan 8.190 nan 0.000 0.489 133 S N 1.812 117.650 115.700 0.229 0.000 2.615 133 S HA 0.788 5.258 4.470 0.001 0.000 0.269 133 S C -0.991 173.711 174.600 0.171 0.000 1.161 133 S CA -0.343 57.973 58.200 0.194 0.000 0.817 133 S CB 2.130 65.437 63.200 0.179 0.000 1.131 133 S HN 1.388 nan 8.310 nan 0.000 0.467 134 E N -0.409 119.812 120.200 0.034 0.000 2.454 134 E HA 0.669 5.019 4.350 0.001 0.000 0.279 134 E C -1.072 175.491 176.600 -0.061 0.000 1.029 134 E CA -1.126 55.141 56.400 -0.223 0.000 0.831 134 E CB 1.282 30.527 29.700 -0.758 0.000 1.405 134 E HN 0.818 nan 8.360 nan 0.000 0.463 135 T N -2.088 112.411 114.554 -0.092 0.000 2.938 135 T HA 0.634 4.985 4.350 0.001 0.000 0.285 135 T C 0.706 175.309 174.700 -0.161 0.000 1.028 135 T CA -0.364 61.731 62.100 -0.008 0.000 1.005 135 T CB 1.161 70.129 68.868 0.167 0.000 1.157 135 T HN 0.647 nan 8.240 nan 0.000 0.550 136 V N -1.561 118.263 119.914 -0.151 0.000 3.336 136 V HA 0.559 4.679 4.120 0.001 0.000 0.304 136 V C -0.104 175.950 176.094 -0.066 0.000 1.073 136 V CA -1.238 60.962 62.300 -0.167 0.000 1.074 136 V CB -0.498 31.235 31.823 -0.150 0.000 1.161 136 V HN 0.729 nan 8.190 nan 0.000 0.460 137 F N 1.850 121.914 119.950 0.189 0.000 2.494 137 F HA 0.464 4.992 4.527 0.001 0.000 0.369 137 F C 0.462 176.487 175.800 0.375 0.000 1.098 137 F CA -0.071 58.083 58.000 0.256 0.000 1.154 137 F CB -0.331 38.698 39.000 0.048 0.000 1.103 137 F HN 0.268 nan 8.300 nan 0.000 0.549 138 L N 5.550 127.025 121.223 0.420 0.000 2.399 138 L HA 0.424 4.765 4.340 0.001 0.000 0.266 138 L C -2.204 174.773 176.870 0.178 0.000 1.114 138 L CA -2.195 52.824 54.840 0.298 0.000 0.804 138 L CB 0.468 42.698 42.059 0.284 0.000 1.146 138 L HN 0.313 nan 8.230 nan 0.000 0.451 139 P HA 0.287 nan 4.420 nan 0.000 0.272 139 P C -1.050 176.166 177.300 -0.139 0.000 1.223 139 P CA -0.283 62.737 63.100 -0.132 0.000 0.784 139 P CB 0.694 32.346 31.700 -0.081 0.000 0.923 140 R N 1.090 121.449 120.500 -0.235 0.000 2.771 140 R HA 0.222 4.563 4.340 0.001 0.000 0.274 140 R C 0.851 177.024 176.300 -0.211 0.000 0.987 140 R CA -0.661 55.325 56.100 -0.190 0.000 0.908 140 R CB 1.592 31.752 30.300 -0.233 0.000 1.213 140 R HN 0.442 nan 8.270 nan 0.000 0.468 141 E N 0.639 120.725 120.200 -0.189 0.000 2.338 141 E HA -0.176 4.175 4.350 0.001 0.000 0.197 141 E C 0.135 176.450 176.600 -0.476 0.000 1.007 141 E CA 1.329 57.588 56.400 -0.234 0.000 0.849 141 E CB 0.133 29.739 29.700 -0.157 0.000 0.774 141 E HN 0.501 nan 8.360 nan 0.000 0.506 142 D N -1.398 118.724 120.400 -0.463 0.000 2.340 142 D HA -0.063 4.578 4.640 0.001 0.000 0.217 142 D C -0.038 175.874 176.300 -0.647 0.000 1.081 142 D CA -0.059 53.606 54.000 -0.559 0.000 0.842 142 D CB -0.034 40.597 40.800 -0.282 0.000 0.934 142 D HN 0.098 nan 8.370 nan 0.000 0.511 143 H N -1.405 117.525 119.070 -0.235 0.000 3.237 143 H HA -0.152 4.405 4.556 0.001 0.000 0.231 143 H C 0.122 175.152 175.328 -0.496 0.000 1.148 143 H CA 0.522 56.366 56.048 -0.340 0.000 1.155 143 H CB -2.195 27.434 29.762 -0.222 0.000 1.210 143 H HN 0.320 nan 8.280 nan 0.000 0.317 144 L N -0.634 120.360 121.223 -0.381 0.000 2.567 144 L HA 0.493 4.834 4.340 0.001 0.000 0.238 144 L C 0.860 177.311 176.870 -0.699 0.000 1.168 144 L CA -0.496 54.109 54.840 -0.391 0.000 0.817 144 L CB 0.340 42.253 42.059 -0.244 0.000 1.409 144 L HN -0.156 nan 8.230 nan 0.000 0.502 145 F N -0.992 118.594 119.950 -0.606 0.000 2.594 145 F HA 0.624 5.151 4.527 0.001 0.000 0.335 145 F C -0.033 175.449 175.800 -0.530 0.000 1.058 145 F CA -0.714 56.927 58.000 -0.598 0.000 0.981 145 F CB 1.571 40.123 39.000 -0.748 0.000 1.289 145 F HN 0.166 nan 8.300 nan 0.000 0.490 146 R N 0.677 121.188 120.500 0.017 0.000 2.795 146 R HA 0.691 5.032 4.340 0.001 0.000 0.275 146 R C -1.462 174.939 176.300 0.167 0.000 0.981 146 R CA -1.158 54.975 56.100 0.055 0.000 0.917 146 R CB 2.643 33.042 30.300 0.164 0.000 1.202 146 R HN 0.582 nan 8.270 nan 0.000 0.469 147 K N 1.803 122.199 120.400 -0.007 0.000 2.557 147 K HA 0.409 4.730 4.320 0.001 0.000 0.261 147 K C -1.808 174.700 176.600 -0.153 0.000 0.932 147 K CA -0.562 55.725 56.287 0.001 0.000 0.829 147 K CB 1.291 33.787 32.500 -0.008 0.000 1.358 147 K HN 0.320 nan 8.250 nan 0.000 0.430 148 F N 1.723 121.667 119.950 -0.010 0.000 2.520 148 F HA 0.417 4.945 4.527 0.001 0.000 0.322 148 F C -0.323 175.216 175.800 -0.435 0.000 1.103 148 F CA -0.562 57.349 58.000 -0.147 0.000 0.926 148 F CB 1.797 40.663 39.000 -0.223 0.000 1.154 148 F HN 0.479 nan 8.300 nan 0.000 0.453 149 H N 1.405 120.330 119.070 -0.243 0.000 2.538 149 H HA 0.539 5.096 4.556 0.001 0.000 0.353 149 H C -1.452 173.853 175.328 -0.037 0.000 1.109 149 H CA -0.773 55.215 56.048 -0.099 0.000 1.192 149 H CB 1.404 31.132 29.762 -0.057 0.000 1.555 149 H HN 0.426 nan 8.280 nan 0.000 0.518 150 Y N 2.056 122.635 120.300 0.464 0.000 2.429 150 Y HA 0.435 4.986 4.550 0.001 0.000 0.342 150 Y C -0.881 175.023 175.900 0.007 0.000 1.004 150 Y CA -1.133 57.116 58.100 0.248 0.000 1.075 150 Y CB 1.711 40.231 38.460 0.100 0.000 1.214 150 Y HN 0.397 nan 8.280 nan 0.000 0.455 151 L N 5.748 126.835 121.223 -0.227 0.000 2.471 151 L HA 0.651 4.992 4.340 0.001 0.000 0.263 151 L C -3.104 173.568 176.870 -0.330 0.000 0.985 151 L CA -2.420 52.069 54.840 -0.585 0.000 0.868 151 L CB 1.518 42.636 42.059 -1.570 0.000 1.203 151 L HN 0.265 nan 8.230 nan 0.000 0.429 152 P HA 0.409 nan 4.420 nan 0.000 0.271 152 P C -1.386 175.928 177.300 0.024 0.000 1.216 152 P CA 0.257 63.328 63.100 -0.050 0.000 0.776 152 P CB 0.500 32.167 31.700 -0.056 0.000 0.881 153 F N 0.862 120.660 119.950 -0.252 0.000 2.713 153 F HA 0.562 5.089 4.527 0.001 0.000 0.311 153 F C -2.413 173.302 175.800 -0.143 0.000 1.141 153 F CA -1.459 56.414 58.000 -0.211 0.000 0.939 153 F CB 0.722 39.503 39.000 -0.364 0.000 1.325 153 F HN -0.036 nan 8.300 nan 0.000 0.453 154 L N 3.070 124.149 121.223 -0.239 0.000 2.276 154 L HA 0.515 4.856 4.340 0.001 0.000 0.286 154 L C -2.458 174.243 176.870 -0.281 0.000 1.024 154 L CA -1.821 52.818 54.840 -0.336 0.000 0.826 154 L CB 1.343 43.332 42.059 -0.116 0.000 1.211 154 L HN 0.393 nan 8.230 nan 0.000 0.422 155 P HA 0.071 nan 4.420 nan 0.000 0.267 155 P C -0.614 176.649 177.300 -0.062 0.000 1.200 155 P CA 0.039 63.058 63.100 -0.135 0.000 0.772 155 P CB 0.943 32.475 31.700 -0.280 0.000 0.855 156 S N -0.622 115.124 115.700 0.076 0.000 2.565 156 S HA 0.365 4.835 4.470 0.001 0.000 0.269 156 S C 0.782 175.424 174.600 0.070 0.000 1.153 156 S CA -0.042 58.161 58.200 0.004 0.000 0.835 156 S CB 0.763 64.008 63.200 0.075 0.000 1.122 156 S HN 0.424 nan 8.310 nan 0.000 0.462 157 T N -1.119 113.468 114.554 0.055 0.000 3.023 157 T HA 0.142 4.492 4.350 0.001 0.000 0.266 157 T C 0.897 175.670 174.700 0.122 0.000 1.093 157 T CA 1.020 63.211 62.100 0.151 0.000 1.129 157 T CB -0.533 68.414 68.868 0.132 0.000 0.899 157 T HN 0.733 nan 8.240 nan 0.000 0.491 158 E N 1.002 121.255 120.200 0.089 0.000 2.489 158 E HA 0.100 4.450 4.350 0.001 0.000 0.193 158 E C -0.410 176.222 176.600 0.055 0.000 1.057 158 E CA 0.003 56.442 56.400 0.065 0.000 0.866 158 E CB 0.234 29.961 29.700 0.045 0.000 0.916 158 E HN 0.541 nan 8.360 nan 0.000 0.500 159 D N 0.381 120.835 120.400 0.089 0.000 2.350 159 D HA 0.317 4.958 4.640 0.001 0.000 0.245 159 D C -0.713 175.582 176.300 -0.008 0.000 1.036 159 D CA -0.508 53.496 54.000 0.007 0.000 0.848 159 D CB 2.635 43.454 40.800 0.031 0.000 1.307 159 D HN -0.235 nan 8.370 nan 0.000 0.469 160 V N 2.059 121.858 119.914 -0.193 0.000 2.680 160 V HA 0.453 4.574 4.120 0.001 0.000 0.309 160 V C -1.136 174.737 176.094 -0.369 0.000 1.052 160 V CA -0.614 61.605 62.300 -0.135 0.000 0.908 160 V CB 1.468 33.298 31.823 0.013 0.000 1.001 160 V HN 0.430 nan 8.190 nan 0.000 0.431 161 Y N 1.337 121.613 120.300 -0.040 0.000 2.499 161 Y HA 0.619 5.170 4.550 0.001 0.000 0.347 161 Y C -0.166 175.727 175.900 -0.011 0.000 0.987 161 Y CA -0.864 57.251 58.100 0.025 0.000 1.044 161 Y CB 2.128 40.622 38.460 0.056 0.000 1.245 161 Y HN 0.518 nan 8.280 nan 0.000 0.461 162 D N 1.015 121.582 120.400 0.279 0.000 2.819 162 D HA 0.261 4.901 4.640 0.001 0.000 0.232 162 D C -1.535 174.856 176.300 0.151 0.000 1.160 162 D CA -0.296 53.820 54.000 0.194 0.000 0.858 162 D CB 2.795 43.688 40.800 0.156 0.000 1.610 162 D HN 0.554 nan 8.370 nan 0.000 0.481 163 c N 2.950 121.523 118.600 -0.044 0.000 2.264 163 c HA 0.499 5.069 4.570 0.001 0.000 0.324 163 c C 0.136 174.052 174.090 -0.290 0.000 1.267 163 c CA -0.578 55.511 56.329 -0.400 0.000 1.618 163 c CB -0.244 41.872 42.510 -0.657 0.000 2.278 163 c HN 0.560 nan 8.230 nan 0.000 0.499 164 R N 4.779 125.103 120.500 -0.293 0.000 2.255 164 R HA 0.688 5.029 4.340 0.001 0.000 0.326 164 R C -1.385 174.741 176.300 -0.291 0.000 0.986 164 R CA -0.270 55.699 56.100 -0.218 0.000 0.847 164 R CB 0.953 31.172 30.300 -0.135 0.000 1.111 164 R HN 0.667 nan 8.270 nan 0.000 0.452 165 V N 4.478 124.236 119.914 -0.260 0.000 2.444 165 V HA 0.312 4.432 4.120 0.001 0.000 0.294 165 V C -0.569 175.394 176.094 -0.218 0.000 1.022 165 V CA -0.755 61.368 62.300 -0.294 0.000 0.850 165 V CB 1.689 33.304 31.823 -0.347 0.000 0.992 165 V HN 0.821 nan 8.190 nan 0.000 0.426 166 E N 3.855 123.928 120.200 -0.212 0.000 2.171 166 E HA 0.565 4.915 4.350 0.001 0.000 0.271 166 E C -0.978 175.507 176.600 -0.192 0.000 0.916 166 E CA -0.550 55.754 56.400 -0.161 0.000 0.774 166 E CB 1.819 31.438 29.700 -0.136 0.000 1.128 166 E HN 0.716 nan 8.360 nan 0.000 0.403 167 H N 2.844 121.749 119.070 -0.275 0.000 2.974 167 H HA 0.057 4.613 4.556 0.001 0.000 0.366 167 H C -0.266 174.956 175.328 -0.176 0.000 1.155 167 H CA -0.667 55.166 56.048 -0.359 0.000 1.186 167 H CB 0.861 30.426 29.762 -0.329 0.000 1.799 167 H HN 0.707 nan 8.280 nan 0.000 0.541 168 W N 2.569 123.555 121.300 -0.524 0.000 2.480 168 W HA -0.030 4.630 4.660 0.001 0.000 0.257 168 W C 1.667 178.140 176.519 -0.076 0.000 1.235 168 W CA 1.192 58.378 57.345 -0.265 0.000 1.218 168 W CB -0.970 28.320 29.460 -0.284 0.000 1.131 168 W HN 0.733 nan 8.180 nan 0.000 0.606 169 G N -0.335 108.649 108.800 0.305 0.000 2.838 169 G HA2 0.192 4.152 3.960 0.001 0.000 0.210 169 G HA3 0.192 4.152 3.960 0.001 0.000 0.210 169 G C 0.454 175.462 174.900 0.179 0.000 1.153 169 G CA -0.222 45.067 45.100 0.316 0.000 0.778 169 G HN -0.019 nan 8.290 nan 0.000 0.539 170 L N 0.343 121.654 121.223 0.146 0.000 2.343 170 L HA 0.369 4.709 4.340 0.001 0.000 0.275 170 L C 0.661 177.561 176.870 0.051 0.000 1.056 170 L CA -0.876 54.002 54.840 0.062 0.000 0.804 170 L CB 1.586 43.657 42.059 0.020 0.000 1.203 170 L HN -0.081 nan 8.230 nan 0.000 0.440 171 D N 0.869 121.287 120.400 0.030 0.000 2.194 171 D HA -0.043 4.597 4.640 0.001 0.000 0.204 171 D C 0.230 176.540 176.300 0.016 0.000 0.964 171 D CA 1.062 55.076 54.000 0.024 0.000 0.846 171 D CB 0.541 41.350 40.800 0.014 0.000 0.962 171 D HN 0.689 nan 8.370 nan 0.000 0.490 172 E N -0.075 120.127 120.200 0.005 0.000 2.413 172 E HA 0.490 4.840 4.350 0.001 0.000 0.277 172 E C -2.960 173.627 176.600 -0.021 0.000 0.958 172 E CA -2.025 54.372 56.400 -0.005 0.000 0.779 172 E CB 1.345 31.041 29.700 -0.008 0.000 1.278 172 E HN -0.319 nan 8.360 nan 0.000 0.456 173 P HA -0.071 nan 4.420 nan 0.000 0.266 173 P C -1.088 176.175 177.300 -0.062 0.000 1.180 173 P CA -0.185 62.882 63.100 -0.055 0.000 0.765 173 P CB 0.266 31.936 31.700 -0.051 0.000 0.806 174 L N 4.145 125.313 121.223 -0.091 0.000 2.305 174 L HA 0.400 4.741 4.340 0.001 0.000 0.284 174 L C -1.129 175.684 176.870 -0.096 0.000 1.013 174 L CA -0.232 54.554 54.840 -0.091 0.000 0.819 174 L CB 0.551 42.539 42.059 -0.118 0.000 1.227 174 L HN 0.232 nan 8.230 nan 0.000 0.417 175 L N 5.836 127.025 121.223 -0.056 0.000 2.280 175 L HA 0.494 4.834 4.340 0.001 0.000 0.287 175 L C -0.237 176.635 176.870 0.003 0.000 1.023 175 L CA -0.627 54.195 54.840 -0.031 0.000 0.819 175 L CB 1.086 43.149 42.059 0.006 0.000 1.212 175 L HN 0.456 nan 8.230 nan 0.000 0.420 176 K N 2.416 122.814 120.400 -0.003 0.000 2.235 176 K HA 0.345 4.665 4.320 0.001 0.000 0.266 176 K C -0.934 175.756 176.600 0.149 0.000 0.980 176 K CA -0.723 55.597 56.287 0.054 0.000 0.849 176 K CB 1.638 34.139 32.500 0.001 0.000 1.098 176 K HN 0.431 nan 8.250 nan 0.000 0.445 177 H N 0.996 120.124 119.070 0.098 0.000 2.472 177 H HA 0.422 4.979 4.556 0.001 0.000 0.335 177 H C -1.318 174.156 175.328 0.242 0.000 1.136 177 H CA -0.130 56.007 56.048 0.149 0.000 1.264 177 H CB 0.889 30.695 29.762 0.074 0.000 1.486 177 H HN 0.615 nan 8.280 nan 0.000 0.517 178 W N 4.712 125.791 121.300 -0.368 0.000 3.256 178 W HA 0.361 5.021 4.660 0.001 0.000 0.324 178 W C -1.740 174.682 176.519 -0.161 0.000 1.196 178 W CA -0.515 56.755 57.345 -0.124 0.000 1.206 178 W CB 1.317 30.767 29.460 -0.017 0.000 1.385 178 W HN 0.775 nan 8.180 nan 0.000 0.522 179 E N 4.361 123.791 120.200 -1.283 0.000 2.390 179 E HA 0.322 4.672 4.350 0.001 0.000 0.280 179 E C -1.699 174.085 176.600 -1.361 0.000 0.992 179 E CA -1.141 54.638 56.400 -1.036 0.000 0.790 179 E CB 1.766 31.298 29.700 -0.280 0.000 1.248 179 E HN 0.261 nan 8.360 nan 0.000 0.447 180 F N 2.333 121.789 119.950 -0.823 0.000 2.578 180 F HA 0.162 4.689 4.527 0.001 0.000 0.381 180 F C 0.069 175.739 175.800 -0.217 0.000 1.069 180 F CA 0.374 58.186 58.000 -0.315 0.000 1.231 180 F CB 0.323 39.364 39.000 0.068 0.000 1.086 180 F HN 0.509 nan 8.300 nan 0.000 0.564 181 D N 0.000 119.963 120.400 -0.728 0.000 6.856 181 D HA 0.000 4.641 4.640 0.001 0.000 0.175 181 D CA 0.000 53.683 54.000 -0.529 0.000 0.868 181 D CB 0.000 40.585 40.800 -0.359 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683