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 1tl2_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGESMLRGVY QDKFYQGTYP QNKNDNWLAR ATLIGKGGWS NFKFLFLSPG DATA SEQUENCE GELYGVLNDK IYKGTPPTHD NDNWMGRAKK IGNGGWNQFQ FLFFDPNGYL DATA SEQUENCE YAVSKDKLYK ASPPQSDTDN WIARATEVGS GGWSGFKFLF FHPNGYLYAV DATA SEQUENCE HGQQFYKALP PVSNQDNWLA RATKIGQGGW DTFKFLFFSS VGTLFGVQGG DATA SEQUENCE KFYEDYPPSY AYDNWLARAK LIGNGGWDDF RFLFF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.913 174.900 0.021 0.000 0.946 2 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 G N -0.230 108.584 108.800 0.024 0.000 3.295 3 G HA2 0.030 3.988 3.960 -0.003 0.000 0.627 3 G HA3 0.030 3.988 3.960 -0.003 0.000 0.627 3 G C -0.072 174.849 174.900 0.034 0.000 0.847 3 G CA 0.484 45.602 45.100 0.030 0.000 0.907 3 G HN 0.840 nan 8.290 nan 0.000 0.502 4 E N 1.244 121.469 120.200 0.041 0.000 2.283 4 E HA 0.479 4.827 4.350 -0.003 0.000 0.278 4 E C 1.160 177.804 176.600 0.074 0.000 1.027 4 E CA 0.011 56.437 56.400 0.042 0.000 0.843 4 E CB 0.567 30.300 29.700 0.056 0.000 1.062 4 E HN 0.768 nan 8.360 nan 0.000 0.401 5 S N 3.730 119.478 115.700 0.081 0.000 2.592 5 S HA 0.269 4.737 4.470 -0.003 0.000 0.271 5 S C 0.438 175.213 174.600 0.292 0.000 1.326 5 S CA -0.713 57.584 58.200 0.162 0.000 1.024 5 S CB 0.946 64.261 63.200 0.192 0.000 0.921 5 S HN 0.504 nan 8.310 nan 0.000 0.527 6 M N 1.553 121.303 119.600 0.250 0.000 2.241 6 M HA 0.268 4.746 4.480 -0.003 0.000 0.335 6 M C -0.202 176.251 176.300 0.254 0.000 1.122 6 M CA -0.686 54.776 55.300 0.269 0.000 1.164 6 M CB 0.667 33.345 32.600 0.130 0.000 1.459 6 M HN 0.691 nan 8.290 nan 0.000 0.461 7 L N 2.818 124.145 121.223 0.173 0.000 2.397 7 L HA 0.318 4.656 4.340 -0.003 0.000 0.271 7 L C -0.518 176.242 176.870 -0.184 0.000 1.148 7 L CA 0.693 55.333 54.840 -0.333 0.000 0.825 7 L CB 0.425 42.259 42.059 -0.375 0.000 1.117 7 L HN 0.581 nan 8.230 nan 0.000 0.456 8 R N 2.581 122.759 120.500 -0.537 0.000 2.795 8 R HA 0.862 5.200 4.340 -0.003 0.000 0.275 8 R C -0.908 175.118 176.300 -0.456 0.000 0.981 8 R CA -0.676 55.150 56.100 -0.458 0.000 0.917 8 R CB 2.163 32.010 30.300 -0.756 0.000 1.202 8 R HN 0.880 nan 8.270 nan 0.000 0.469 9 G N 0.175 109.041 108.800 0.110 0.000 2.673 9 G HA2 0.424 4.382 3.960 -0.003 0.000 0.292 9 G HA3 0.424 4.382 3.960 -0.003 0.000 0.292 9 G C -1.847 173.449 174.900 0.661 0.000 1.450 9 G CA -0.507 44.807 45.100 0.356 0.000 0.837 9 G HN 0.429 nan 8.290 nan 0.000 0.505 10 V N 0.488 120.764 119.914 0.604 0.000 2.417 10 V HA 0.853 4.971 4.120 -0.003 0.000 0.291 10 V C -1.667 174.606 176.094 0.298 0.000 1.024 10 V CA -0.974 61.590 62.300 0.439 0.000 0.861 10 V CB 1.019 33.029 31.823 0.313 0.000 0.985 10 V HN 0.996 nan 8.190 nan 0.000 0.436 11 Y N 5.190 125.504 120.300 0.023 0.000 2.354 11 Y HA 0.451 4.999 4.550 -0.003 0.000 0.330 11 Y C 0.303 176.183 175.900 -0.035 0.000 1.011 11 Y CA -0.549 57.374 58.100 -0.295 0.000 1.099 11 Y CB 1.717 39.728 38.460 -0.749 0.000 1.179 11 Y HN 0.915 nan 8.280 nan 0.000 0.442 12 Q N 4.925 124.435 119.800 -0.484 0.000 2.451 12 Q HA -0.316 4.022 4.340 -0.003 0.000 0.305 12 Q C 0.011 175.984 176.000 -0.045 0.000 1.345 12 Q CA 1.492 57.101 55.803 -0.323 0.000 0.854 12 Q CB -0.982 27.483 28.738 -0.456 0.000 1.162 12 Q HN 0.983 nan 8.270 nan 0.000 0.440 13 D N -1.664 118.767 120.400 0.051 0.000 2.946 13 D HA -0.159 4.479 4.640 -0.003 0.000 0.202 13 D C -0.638 175.821 176.300 0.264 0.000 1.068 13 D CA 2.145 56.242 54.000 0.162 0.000 1.011 13 D CB -0.097 40.763 40.800 0.100 0.000 1.105 13 D HN 0.516 nan 8.370 nan 0.000 0.425 14 K N -0.433 120.099 120.400 0.220 0.000 2.221 14 K HA 0.559 4.878 4.320 -0.003 0.000 0.243 14 K C -0.746 175.888 176.600 0.056 0.000 0.968 14 K CA -0.905 55.463 56.287 0.135 0.000 0.846 14 K CB 1.349 33.841 32.500 -0.012 0.000 1.141 14 K HN -0.038 nan 8.250 nan 0.000 0.434 15 F N 2.394 122.073 119.950 -0.452 0.000 2.467 15 F HA 0.422 4.948 4.527 -0.002 0.000 0.336 15 F C -1.267 174.207 175.800 -0.544 0.000 1.123 15 F CA -1.269 56.388 58.000 -0.571 0.000 0.964 15 F CB 0.520 38.801 39.000 -1.199 0.000 1.136 15 F HN 0.405 nan 8.300 nan 0.000 0.447 16 Y N 3.076 123.367 120.300 -0.014 0.000 2.570 16 Y HA 0.552 5.099 4.550 -0.004 0.000 0.345 16 Y C -0.464 175.308 175.900 -0.214 0.000 1.014 16 Y CA -0.759 57.251 58.100 -0.150 0.000 1.063 16 Y CB 2.083 40.528 38.460 -0.026 0.000 1.272 16 Y HN 0.567 nan 8.280 nan 0.000 0.477 17 Q N 0.803 120.540 119.800 -0.105 0.000 2.416 17 Q HA 0.887 5.225 4.340 -0.003 0.000 0.281 17 Q C -1.241 174.722 176.000 -0.061 0.000 1.067 17 Q CA -1.148 54.621 55.803 -0.057 0.000 0.809 17 Q CB 3.069 31.676 28.738 -0.219 0.000 1.418 17 Q HN 0.900 nan 8.270 nan 0.000 0.411 18 G N 0.511 109.416 108.800 0.175 0.000 2.368 18 G HA2 0.398 4.356 3.960 -0.003 0.000 0.293 18 G HA3 0.398 4.356 3.960 -0.003 0.000 0.293 18 G C -0.862 174.270 174.900 0.387 0.000 1.467 18 G CA -0.255 44.923 45.100 0.130 0.000 0.804 18 G HN 0.883 nan 8.290 nan 0.000 0.535 19 T N -0.915 113.793 114.554 0.257 0.000 2.940 19 T HA 0.420 4.768 4.350 -0.003 0.000 0.309 19 T C 0.590 175.520 174.700 0.384 0.000 1.056 19 T CA 0.081 62.322 62.100 0.234 0.000 1.137 19 T CB 0.345 69.244 68.868 0.052 0.000 0.976 19 T HN 1.417 nan 8.240 nan 0.000 0.547 20 Y N 2.229 122.741 120.300 0.354 0.000 2.550 20 Y HA 0.443 4.992 4.550 -0.002 0.000 0.343 20 Y C -2.337 173.715 175.900 0.254 0.000 1.245 20 Y CA -2.955 55.293 58.100 0.246 0.000 1.462 20 Y CB -0.627 37.995 38.460 0.270 0.000 1.340 20 Y HN 0.461 nan 8.280 nan 0.000 0.604 21 P HA 0.092 nan 4.420 nan 0.000 0.275 21 P C -0.929 176.481 177.300 0.183 0.000 1.227 21 P CA -0.241 63.022 63.100 0.271 0.000 0.781 21 P CB 1.341 33.231 31.700 0.316 0.000 0.906 22 Q N 1.412 121.265 119.800 0.089 0.000 2.247 22 Q HA 0.126 4.464 4.340 -0.003 0.000 0.211 22 Q C 0.035 176.057 176.000 0.038 0.000 0.861 22 Q CA 0.073 55.919 55.803 0.072 0.000 0.949 22 Q CB 0.196 28.941 28.738 0.012 0.000 1.115 22 Q HN 0.647 nan 8.270 nan 0.000 0.507 23 N N -1.908 116.818 118.700 0.043 0.000 3.043 23 N HA 0.015 4.753 4.740 -0.003 0.000 0.243 23 N C -0.185 175.354 175.510 0.048 0.000 1.347 23 N CA -0.755 52.307 53.050 0.020 0.000 0.896 23 N CB 0.639 39.138 38.487 0.020 0.000 1.501 23 N HN -0.137 nan 8.380 nan 0.000 0.504 24 K N -0.299 120.118 120.400 0.029 0.000 2.515 24 K HA 0.031 4.349 4.320 -0.003 0.000 0.196 24 K C -0.054 176.598 176.600 0.085 0.000 1.038 24 K CA 0.860 57.184 56.287 0.062 0.000 0.967 24 K CB -0.258 32.258 32.500 0.026 0.000 0.780 24 K HN 0.415 nan 8.250 nan 0.000 0.483 25 N N 1.266 120.008 118.700 0.070 0.000 2.353 25 N HA -0.053 4.685 4.740 -0.003 0.000 0.185 25 N C -0.593 174.968 175.510 0.084 0.000 1.098 25 N CA 0.356 53.446 53.050 0.066 0.000 0.872 25 N CB 0.147 38.660 38.487 0.043 0.000 0.970 25 N HN 0.296 nan 8.380 nan 0.000 0.467 26 D N 1.268 121.737 120.400 0.116 0.000 2.365 26 D HA -0.007 4.631 4.640 -0.003 0.000 0.237 26 D C -0.368 176.053 176.300 0.202 0.000 1.190 26 D CA -0.239 53.848 54.000 0.144 0.000 0.867 26 D CB 0.001 40.897 40.800 0.160 0.000 1.050 26 D HN -0.139 nan 8.370 nan 0.000 0.491 27 N N 4.468 123.252 118.700 0.140 0.000 2.508 27 N HA -0.041 4.697 4.740 -0.003 0.000 0.253 27 N C 0.704 176.300 175.510 0.144 0.000 1.145 27 N CA -0.314 52.812 53.050 0.126 0.000 0.973 27 N CB -0.104 38.408 38.487 0.041 0.000 1.305 27 N HN 0.605 nan 8.380 nan 0.000 0.506 28 W N 4.615 125.956 121.300 0.068 0.000 2.358 28 W HA -0.131 4.528 4.660 -0.001 0.000 0.303 28 W C 1.490 177.967 176.519 -0.069 0.000 1.208 28 W CA 0.667 58.057 57.345 0.076 0.000 1.274 28 W CB -0.120 29.516 29.460 0.293 0.000 1.138 28 W HN 0.484 nan 8.180 nan 0.000 0.515 29 L N 1.124 122.301 121.223 -0.077 0.000 2.083 29 L HA -0.099 4.239 4.340 -0.003 0.000 0.209 29 L C 2.524 179.169 176.870 -0.374 0.000 1.083 29 L CA 2.330 56.915 54.840 -0.425 0.000 0.752 29 L CB -1.571 40.200 42.059 -0.480 0.000 0.899 29 L HN 0.114 nan 8.230 nan 0.000 0.433 30 A N -0.138 122.554 122.820 -0.214 0.000 2.015 30 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 30 A C 2.249 179.740 177.584 -0.156 0.000 1.163 30 A CA 1.515 53.464 52.037 -0.145 0.000 0.646 30 A CB -0.424 18.527 19.000 -0.081 0.000 0.806 30 A HN 0.604 nan 8.150 nan 0.000 0.448 31 R N -1.274 119.098 120.500 -0.213 0.000 2.308 31 R HA 0.549 4.887 4.340 -0.003 0.000 0.202 31 R C 0.866 176.982 176.300 -0.307 0.000 0.898 31 R CA 0.502 56.479 56.100 -0.205 0.000 1.046 31 R CB -0.307 29.905 30.300 -0.147 0.000 1.026 31 R HN 0.247 nan 8.270 nan 0.000 0.512 32 A N 1.575 124.079 122.820 -0.527 0.000 2.425 32 A HA 0.251 4.569 4.320 -0.003 0.000 0.242 32 A C -0.179 177.252 177.584 -0.256 0.000 1.077 32 A CA 0.012 51.674 52.037 -0.625 0.000 0.781 32 A CB 0.320 18.596 19.000 -1.205 0.000 1.020 32 A HN 0.287 nan 8.150 nan 0.000 0.494 33 T N 2.124 116.558 114.554 -0.199 0.000 2.794 33 T HA 0.333 4.681 4.350 -0.003 0.000 0.296 33 T C 0.054 174.678 174.700 -0.126 0.000 0.949 33 T CA -0.058 61.967 62.100 -0.124 0.000 1.101 33 T CB 0.342 69.138 68.868 -0.120 0.000 0.905 33 T HN 0.513 nan 8.240 nan 0.000 0.516 34 L N 6.283 127.430 121.223 -0.126 0.000 2.385 34 L HA 0.335 4.673 4.340 -0.003 0.000 0.281 34 L C 0.766 177.486 176.870 -0.249 0.000 1.106 34 L CA 0.198 54.866 54.840 -0.286 0.000 0.856 34 L CB -0.293 41.634 42.059 -0.220 0.000 1.186 34 L HN 0.725 nan 8.230 nan 0.000 0.453 35 I N 1.777 122.135 120.570 -0.353 0.000 4.025 35 I HA 0.590 4.758 4.170 -0.003 0.000 0.336 35 I C 0.587 176.592 176.117 -0.187 0.000 1.390 35 I CA -0.094 61.022 61.300 -0.307 0.000 1.099 35 I CB 0.122 37.825 38.000 -0.496 0.000 1.049 35 I HN 0.623 nan 8.210 nan 0.000 0.394 36 G N 1.173 109.901 108.800 -0.120 0.000 2.728 36 G HA2 0.283 4.241 3.960 -0.003 0.000 0.294 36 G HA3 0.283 4.241 3.960 -0.003 0.000 0.294 36 G C -0.310 174.695 174.900 0.176 0.000 1.398 36 G CA -0.539 44.682 45.100 0.202 0.000 1.183 36 G HN -0.015 nan 8.290 nan 0.000 0.578 37 K N 0.265 120.788 120.400 0.206 0.000 2.365 37 K HA 0.298 4.616 4.320 -0.003 0.000 0.197 37 K C 1.152 177.855 176.600 0.173 0.000 1.042 37 K CA 0.887 57.251 56.287 0.128 0.000 0.987 37 K CB 0.518 33.072 32.500 0.089 0.000 0.779 37 K HN 0.787 nan 8.250 nan 0.000 0.484 38 G N -2.038 106.924 108.800 0.270 0.000 2.328 38 G HA2 0.368 4.326 3.960 -0.003 0.000 0.295 38 G HA3 0.368 4.326 3.960 -0.003 0.000 0.295 38 G C -0.047 174.870 174.900 0.029 0.000 1.413 38 G CA -0.205 45.015 45.100 0.200 0.000 0.817 38 G HN 0.005 nan 8.290 nan 0.000 0.546 39 G N -1.849 106.933 108.800 -0.030 0.000 2.175 39 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.244 39 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.244 39 G C 0.892 175.683 174.900 -0.182 0.000 0.982 39 G CA 1.071 46.060 45.100 -0.186 0.000 0.641 39 G HN 0.936 nan 8.290 nan 0.000 0.527 40 W N 1.305 122.718 121.300 0.188 0.000 2.812 40 W HA 0.248 4.906 4.660 -0.003 0.000 0.263 40 W C 2.591 179.313 176.519 0.338 0.000 1.284 40 W CA 1.007 58.483 57.345 0.218 0.000 1.430 40 W CB -0.033 29.378 29.460 -0.081 0.000 1.088 40 W HN 0.495 nan 8.180 nan 0.000 0.623 41 S N -0.160 115.770 115.700 0.382 0.000 2.481 41 S HA -0.117 4.351 4.470 -0.003 0.000 0.231 41 S C 1.114 175.874 174.600 0.266 0.000 0.996 41 S CA 1.203 59.578 58.200 0.291 0.000 0.942 41 S CB -0.649 62.636 63.200 0.142 0.000 0.768 41 S HN 0.358 nan 8.310 nan 0.000 0.520 42 N N -0.181 118.650 118.700 0.219 0.000 2.280 42 N HA 0.340 5.078 4.740 -0.003 0.000 0.192 42 N C -0.773 174.813 175.510 0.128 0.000 1.109 42 N CA -0.337 52.779 53.050 0.110 0.000 0.855 42 N CB 0.043 38.525 38.487 -0.009 0.000 0.974 42 N HN 0.263 nan 8.380 nan 0.000 0.482 43 F N 1.509 121.581 119.950 0.203 0.000 2.602 43 F HA -0.037 4.488 4.527 -0.003 0.000 0.367 43 F C 1.803 177.787 175.800 0.307 0.000 1.126 43 F CA 0.447 58.587 58.000 0.233 0.000 1.321 43 F CB 0.729 39.842 39.000 0.189 0.000 1.094 43 F HN -0.078 nan 8.300 nan 0.000 0.594 44 K N 1.691 122.288 120.400 0.329 0.000 2.166 44 K HA 0.101 4.419 4.320 -0.003 0.000 0.201 44 K C -0.401 176.188 176.600 -0.019 0.000 1.052 44 K CA 0.891 57.213 56.287 0.059 0.000 0.969 44 K CB 0.247 32.654 32.500 -0.155 0.000 0.761 44 K HN 0.397 nan 8.250 nan 0.000 0.459 45 F N 0.089 120.324 119.950 0.475 0.000 2.588 45 F HA 0.487 5.012 4.527 -0.004 0.000 0.314 45 F C -0.990 174.832 175.800 0.036 0.000 1.069 45 F CA -1.186 57.023 58.000 0.348 0.000 0.931 45 F CB 1.910 41.145 39.000 0.392 0.000 1.260 45 F HN -0.243 nan 8.300 nan 0.000 0.465 46 L N 4.502 125.626 121.223 -0.164 0.000 2.676 46 L HA 0.605 4.943 4.340 -0.003 0.000 0.262 46 L C -1.719 174.808 176.870 -0.571 0.000 0.965 46 L CA -0.431 54.072 54.840 -0.562 0.000 0.920 46 L CB 0.893 42.176 42.059 -1.294 0.000 1.260 46 L HN 0.485 nan 8.230 nan 0.000 0.422 47 F N 2.853 122.502 119.950 -0.503 0.000 2.662 47 F HA 0.748 5.273 4.527 -0.003 0.000 0.312 47 F C -1.866 173.880 175.800 -0.091 0.000 1.113 47 F CA -1.340 56.338 58.000 -0.536 0.000 0.951 47 F CB 1.316 40.190 39.000 -0.209 0.000 1.344 47 F HN 0.173 nan 8.300 nan 0.000 0.462 48 L N 2.378 123.674 121.223 0.122 0.000 2.334 48 L HA 0.608 4.946 4.340 -0.003 0.000 0.276 48 L C 0.169 177.177 176.870 0.230 0.000 1.014 48 L CA -0.884 54.075 54.840 0.197 0.000 0.815 48 L CB 2.267 44.499 42.059 0.288 0.000 1.268 48 L HN 1.009 nan 8.230 nan 0.000 0.428 49 S N 2.552 118.272 115.700 0.034 0.000 2.632 49 S HA 0.354 4.822 4.470 -0.003 0.000 0.267 49 S C -1.762 172.712 174.600 -0.210 0.000 1.276 49 S CA -1.073 56.834 58.200 -0.487 0.000 0.998 49 S CB 1.000 63.743 63.200 -0.763 0.000 0.953 49 S HN 0.505 nan 8.310 nan 0.000 0.547 50 P HA 0.059 nan 4.420 nan 0.000 0.222 50 P C 1.344 178.594 177.300 -0.084 0.000 1.147 50 P CA 1.293 64.337 63.100 -0.093 0.000 0.790 50 P CB -0.608 31.042 31.700 -0.084 0.000 0.780 51 G N -0.667 108.052 108.800 -0.134 0.000 2.848 51 G HA2 0.189 4.147 3.960 -0.003 0.000 0.208 51 G HA3 0.189 4.147 3.960 -0.003 0.000 0.208 51 G C 1.144 176.028 174.900 -0.026 0.000 1.152 51 G CA 0.454 45.509 45.100 -0.074 0.000 0.789 51 G HN 0.460 nan 8.290 nan 0.000 0.531 52 G N -0.658 108.139 108.800 -0.005 0.000 2.141 52 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.242 52 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.242 52 G C -0.000 174.933 174.900 0.056 0.000 0.982 52 G CA 0.055 45.177 45.100 0.037 0.000 0.662 52 G HN 0.503 nan 8.290 nan 0.000 0.527 53 E N -0.322 119.914 120.200 0.061 0.000 2.216 53 E HA 0.494 4.842 4.350 -0.003 0.000 0.279 53 E C -0.232 176.447 176.600 0.131 0.000 0.997 53 E CA -0.892 55.558 56.400 0.083 0.000 0.817 53 E CB 2.088 31.822 29.700 0.055 0.000 1.096 53 E HN 0.205 nan 8.360 nan 0.000 0.393 54 L N 3.955 125.242 121.223 0.107 0.000 2.305 54 L HA 0.213 4.551 4.340 -0.003 0.000 0.281 54 L C -1.379 175.485 176.870 -0.011 0.000 1.085 54 L CA -0.040 54.828 54.840 0.047 0.000 0.813 54 L CB 0.081 42.094 42.059 -0.077 0.000 1.157 54 L HN 0.357 nan 8.230 nan 0.000 0.436 55 Y N 3.109 123.212 120.300 -0.327 0.000 2.377 55 Y HA 0.721 5.269 4.550 -0.003 0.000 0.339 55 Y C 0.612 176.317 175.900 -0.325 0.000 1.011 55 Y CA -0.534 57.331 58.100 -0.391 0.000 1.093 55 Y CB 2.249 40.128 38.460 -0.969 0.000 1.201 55 Y HN 0.670 nan 8.280 nan 0.000 0.455 56 G N 1.749 110.686 108.800 0.227 0.000 2.687 56 G HA2 0.548 4.506 3.960 -0.003 0.000 0.301 56 G HA3 0.548 4.506 3.960 -0.003 0.000 0.301 56 G C -1.965 173.327 174.900 0.654 0.000 1.416 56 G CA -0.657 44.698 45.100 0.425 0.000 1.005 56 G HN 0.439 nan 8.290 nan 0.000 0.509 57 V N 2.774 123.104 119.914 0.693 0.000 2.370 57 V HA 0.630 4.748 4.120 -0.003 0.000 0.279 57 V C -0.442 175.883 176.094 0.385 0.000 1.029 57 V CA -0.602 62.025 62.300 0.545 0.000 0.870 57 V CB 1.149 33.386 31.823 0.690 0.000 0.984 57 V HN 0.673 nan 8.190 nan 0.000 0.451 58 L N 5.549 126.903 121.223 0.217 0.000 2.470 58 L HA 0.612 4.950 4.340 -0.003 0.000 0.268 58 L C 0.016 176.919 176.870 0.055 0.000 0.964 58 L CA 0.064 54.855 54.840 -0.083 0.000 0.839 58 L CB 1.800 43.513 42.059 -0.576 0.000 1.276 58 L HN 0.638 nan 8.230 nan 0.000 0.403 59 N N 3.780 122.491 118.700 0.019 0.000 2.738 59 N HA -0.249 4.489 4.740 -0.003 0.000 0.249 59 N C 0.288 175.862 175.510 0.107 0.000 1.047 59 N CA 1.305 54.383 53.050 0.047 0.000 0.707 59 N CB -0.949 37.551 38.487 0.022 0.000 0.937 59 N HN 0.985 nan 8.380 nan 0.000 0.545 60 D N -2.002 118.493 120.400 0.158 0.000 3.046 60 D HA -0.191 4.447 4.640 -0.003 0.000 0.210 60 D C -0.426 176.053 176.300 0.297 0.000 1.124 60 D CA 1.857 55.989 54.000 0.220 0.000 0.986 60 D CB -0.362 40.522 40.800 0.140 0.000 1.118 60 D HN 0.676 nan 8.370 nan 0.000 0.416 61 K N -0.020 120.510 120.400 0.217 0.000 2.295 61 K HA 0.728 5.046 4.320 -0.003 0.000 0.239 61 K C -0.436 176.077 176.600 -0.146 0.000 0.991 61 K CA -0.992 55.325 56.287 0.049 0.000 0.845 61 K CB 2.431 34.870 32.500 -0.102 0.000 1.197 61 K HN 0.133 nan 8.250 nan 0.000 0.441 62 I N 1.684 121.907 120.570 -0.578 0.000 2.509 62 I HA 0.394 4.562 4.170 -0.003 0.000 0.293 62 I C -1.671 174.020 176.117 -0.711 0.000 1.020 62 I CA -0.714 60.243 61.300 -0.572 0.000 1.088 62 I CB 0.940 38.341 38.000 -0.998 0.000 1.267 62 I HN 0.529 nan 8.210 nan 0.000 0.430 63 Y N 6.011 126.266 120.300 -0.074 0.000 2.485 63 Y HA 0.581 5.129 4.550 -0.003 0.000 0.345 63 Y C -0.551 175.272 175.900 -0.129 0.000 0.998 63 Y CA -0.776 57.262 58.100 -0.103 0.000 1.059 63 Y CB 1.818 40.252 38.460 -0.045 0.000 1.234 63 Y HN 0.406 nan 8.280 nan 0.000 0.461 64 K N 0.587 120.893 120.400 -0.156 0.000 2.508 64 K HA 0.973 5.291 4.320 -0.003 0.000 0.260 64 K C -0.978 175.510 176.600 -0.188 0.000 0.949 64 K CA -1.046 55.070 56.287 -0.285 0.000 0.834 64 K CB 2.753 34.745 32.500 -0.846 0.000 1.365 64 K HN 0.875 nan 8.250 nan 0.000 0.437 65 G N 0.388 109.220 108.800 0.052 0.000 2.387 65 G HA2 0.316 4.274 3.960 -0.003 0.000 0.294 65 G HA3 0.316 4.274 3.960 -0.003 0.000 0.294 65 G C -1.001 174.089 174.900 0.315 0.000 1.509 65 G CA -0.546 44.590 45.100 0.061 0.000 0.806 65 G HN 0.810 nan 8.290 nan 0.000 0.546 66 T N 0.495 115.170 114.554 0.202 0.000 2.932 66 T HA 0.495 4.843 4.350 -0.003 0.000 0.312 66 T C -2.036 172.868 174.700 0.339 0.000 1.071 66 T CA -0.754 61.465 62.100 0.198 0.000 1.128 66 T CB 1.157 70.095 68.868 0.115 0.000 0.984 66 T HN 0.386 nan 8.240 nan 0.000 0.549 67 P HA 0.226 nan 4.420 nan 0.000 0.269 67 P C -2.462 174.895 177.300 0.095 0.000 1.215 67 P CA -1.536 61.605 63.100 0.069 0.000 0.780 67 P CB -0.757 30.921 31.700 -0.037 0.000 0.898 68 P HA 0.055 nan 4.420 nan 0.000 0.271 68 P C 0.614 177.853 177.300 -0.102 0.000 1.216 68 P CA 0.180 63.299 63.100 0.032 0.000 0.776 68 P CB 0.208 31.954 31.700 0.076 0.000 0.881 69 T N -1.647 112.858 114.554 -0.082 0.000 3.023 69 T HA 0.179 4.527 4.350 -0.003 0.000 0.253 69 T C 0.394 175.122 174.700 0.047 0.000 1.038 69 T CA 0.136 62.229 62.100 -0.011 0.000 0.962 69 T CB -0.635 68.300 68.868 0.113 0.000 1.018 69 T HN 0.758 nan 8.240 nan 0.000 0.521 70 H N -1.533 117.519 119.070 -0.029 0.000 3.014 70 H HA 0.536 5.091 4.556 -0.002 0.000 0.337 70 H C 0.061 175.385 175.328 -0.006 0.000 1.320 70 H CA -0.576 55.452 56.048 -0.033 0.000 1.128 70 H CB 0.339 30.092 29.762 -0.015 0.000 1.862 70 H HN -0.044 nan 8.280 nan 0.000 0.536 71 D N 0.424 120.860 120.400 0.061 0.000 2.263 71 D HA -0.185 4.453 4.640 -0.003 0.000 0.208 71 D C 0.458 176.794 176.300 0.060 0.000 0.971 71 D CA 1.430 55.446 54.000 0.027 0.000 0.867 71 D CB -0.488 40.324 40.800 0.021 0.000 0.929 71 D HN 0.767 nan 8.370 nan 0.000 0.492 72 N N -0.857 117.915 118.700 0.119 0.000 2.235 72 N HA -0.013 4.725 4.740 -0.003 0.000 0.209 72 N C -0.370 175.157 175.510 0.030 0.000 1.122 72 N CA -0.474 52.647 53.050 0.119 0.000 0.845 72 N CB 0.244 38.843 38.487 0.187 0.000 1.004 72 N HN -0.113 nan 8.380 nan 0.000 0.499 73 D N 1.265 121.515 120.400 -0.249 0.000 2.336 73 D HA -0.016 4.622 4.640 -0.003 0.000 0.249 73 D C -0.700 175.623 176.300 0.039 0.000 1.213 73 D CA -0.264 53.600 54.000 -0.227 0.000 0.870 73 D CB 0.325 40.843 40.800 -0.471 0.000 1.076 73 D HN 0.165 nan 8.370 nan 0.000 0.483 74 N N 4.619 123.359 118.700 0.066 0.000 2.663 74 N HA -0.023 4.715 4.740 -0.003 0.000 0.250 74 N C 0.715 176.301 175.510 0.127 0.000 1.129 74 N CA -0.429 52.677 53.050 0.093 0.000 0.995 74 N CB -0.234 38.273 38.487 0.033 0.000 1.324 74 N HN 0.577 nan 8.380 nan 0.000 0.512 75 W N 5.051 126.391 121.300 0.067 0.000 2.335 75 W HA -0.150 4.508 4.660 -0.004 0.000 0.311 75 W C 1.631 178.147 176.519 -0.004 0.000 1.213 75 W CA 1.209 58.609 57.345 0.090 0.000 1.274 75 W CB 0.013 29.660 29.460 0.311 0.000 1.148 75 W HN 0.441 nan 8.180 nan 0.000 0.498 76 M N 0.310 119.907 119.600 -0.004 0.000 2.374 76 M HA -0.029 4.449 4.480 -0.003 0.000 0.264 76 M C 2.104 178.221 176.300 -0.305 0.000 1.067 76 M CA 1.625 56.740 55.300 -0.308 0.000 1.103 76 M CB -1.817 30.640 32.600 -0.239 0.000 1.402 76 M HN 0.289 nan 8.290 nan 0.000 0.444 77 G N 0.758 109.448 108.800 -0.183 0.000 2.484 77 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.218 77 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.218 77 G C 1.563 176.364 174.900 -0.164 0.000 1.130 77 G CA 0.383 45.397 45.100 -0.143 0.000 0.784 77 G HN 0.607 nan 8.290 nan 0.000 0.543 78 R N -0.796 119.564 120.500 -0.233 0.000 2.446 78 R HA 0.618 4.956 4.340 -0.003 0.000 0.254 78 R C 1.035 177.134 176.300 -0.334 0.000 0.918 78 R CA 0.266 56.233 56.100 -0.221 0.000 1.069 78 R CB 0.152 30.361 30.300 -0.151 0.000 1.194 78 R HN 0.124 nan 8.270 nan 0.000 0.534 79 A N 2.348 124.827 122.820 -0.567 0.000 2.466 79 A HA 0.131 4.449 4.320 -0.003 0.000 0.238 79 A C -0.343 177.063 177.584 -0.296 0.000 1.074 79 A CA -0.148 51.492 52.037 -0.662 0.000 0.774 79 A CB 0.328 18.637 19.000 -1.152 0.000 1.015 79 A HN 0.349 nan 8.150 nan 0.000 0.498 80 K N 1.384 121.649 120.400 -0.224 0.000 2.201 80 K HA 0.264 4.582 4.320 -0.003 0.000 0.278 80 K C -0.186 176.354 176.600 -0.099 0.000 1.027 80 K CA -0.402 55.808 56.287 -0.129 0.000 0.909 80 K CB 0.601 33.026 32.500 -0.125 0.000 1.062 80 K HN 0.618 nan 8.250 nan 0.000 0.465 81 K N 5.646 126.000 120.400 -0.075 0.000 2.316 81 K HA 0.126 4.444 4.320 -0.003 0.000 0.289 81 K C 0.583 177.049 176.600 -0.223 0.000 1.070 81 K CA -0.182 55.968 56.287 -0.228 0.000 0.928 81 K CB 0.304 32.707 32.500 -0.161 0.000 1.039 81 K HN 0.712 nan 8.250 nan 0.000 0.480 82 I N 0.567 120.956 120.570 -0.302 0.000 4.082 82 I HA 0.385 4.553 4.170 -0.003 0.000 0.337 82 I C 0.499 176.515 176.117 -0.168 0.000 1.352 82 I CA -0.742 60.442 61.300 -0.194 0.000 1.097 82 I CB 1.147 39.040 38.000 -0.178 0.000 1.048 82 I HN 0.471 nan 8.210 nan 0.000 0.393 83 G N 0.952 109.598 108.800 -0.256 0.000 2.741 83 G HA2 0.253 4.211 3.960 -0.003 0.000 0.293 83 G HA3 0.253 4.211 3.960 -0.003 0.000 0.293 83 G C -0.881 174.031 174.900 0.020 0.000 1.457 83 G CA -0.463 44.626 45.100 -0.018 0.000 1.098 83 G HN 0.058 nan 8.290 nan 0.000 0.536 84 N N 0.304 119.105 118.700 0.168 0.000 2.254 84 N HA 0.392 5.130 4.740 -0.003 0.000 0.190 84 N C 0.780 176.391 175.510 0.168 0.000 1.107 84 N CA 0.646 53.758 53.050 0.104 0.000 0.869 84 N CB 0.596 39.124 38.487 0.069 0.000 0.983 84 N HN 0.857 nan 8.380 nan 0.000 0.487 85 G N -2.850 106.124 108.800 0.289 0.000 2.519 85 G HA2 0.434 4.392 3.960 -0.003 0.000 0.292 85 G HA3 0.434 4.392 3.960 -0.003 0.000 0.292 85 G C 0.130 175.089 174.900 0.098 0.000 1.507 85 G CA -0.143 45.077 45.100 0.199 0.000 0.806 85 G HN 0.170 nan 8.290 nan 0.000 0.523 86 G N -1.222 107.583 108.800 0.008 0.000 2.176 86 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.253 86 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.253 86 G C 0.994 175.720 174.900 -0.290 0.000 0.979 86 G CA 1.018 46.001 45.100 -0.196 0.000 0.641 86 G HN 0.876 nan 8.290 nan 0.000 0.530 87 W N 0.756 122.148 121.300 0.153 0.000 2.678 87 W HA 0.230 4.888 4.660 -0.003 0.000 0.256 87 W C 2.070 178.802 176.519 0.355 0.000 1.280 87 W CA 0.819 58.373 57.345 0.348 0.000 1.345 87 W CB -0.166 29.478 29.460 0.307 0.000 1.118 87 W HN 0.361 nan 8.180 nan 0.000 0.629 88 N N 0.627 119.512 118.700 0.307 0.000 2.467 88 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 88 N C 1.848 177.422 175.510 0.107 0.000 1.106 88 N CA 0.578 53.769 53.050 0.236 0.000 0.892 88 N CB -0.024 38.542 38.487 0.133 0.000 0.969 88 N HN 0.449 nan 8.380 nan 0.000 0.454 89 Q N 0.164 119.903 119.800 -0.103 0.000 2.297 89 Q HA -0.048 4.290 4.340 -0.003 0.000 0.204 89 Q C -0.224 175.651 176.000 -0.207 0.000 0.962 89 Q CA 0.616 56.270 55.803 -0.248 0.000 0.879 89 Q CB -0.115 28.331 28.738 -0.487 0.000 0.947 89 Q HN 0.087 nan 8.270 nan 0.000 0.462 90 F N 1.641 121.717 119.950 0.209 0.000 2.418 90 F HA 0.120 4.645 4.527 -0.003 0.000 0.341 90 F C 1.550 177.557 175.800 0.345 0.000 1.120 90 F CA -0.267 57.879 58.000 0.244 0.000 1.232 90 F CB 0.961 40.064 39.000 0.172 0.000 1.175 90 F HN 0.058 nan 8.300 nan 0.000 0.569 91 Q N 1.277 121.328 119.800 0.419 0.000 2.259 91 Q HA 0.169 4.507 4.340 -0.003 0.000 0.201 91 Q C -0.727 175.254 176.000 -0.033 0.000 0.938 91 Q CA 0.868 56.755 55.803 0.140 0.000 0.872 91 Q CB 0.353 29.099 28.738 0.013 0.000 0.971 91 Q HN 0.530 nan 8.270 nan 0.000 0.494 92 F N 0.006 120.202 119.950 0.409 0.000 2.576 92 F HA 0.522 5.046 4.527 -0.004 0.000 0.313 92 F C -1.006 174.746 175.800 -0.081 0.000 1.078 92 F CA -1.068 57.089 58.000 0.262 0.000 0.921 92 F CB 2.047 41.267 39.000 0.366 0.000 1.232 92 F HN -0.115 nan 8.300 nan 0.000 0.459 93 L N 4.883 125.986 121.223 -0.200 0.000 2.620 93 L HA 0.595 4.933 4.340 -0.003 0.000 0.261 93 L C -1.602 174.816 176.870 -0.754 0.000 0.978 93 L CA -0.555 53.878 54.840 -0.677 0.000 0.897 93 L CB 0.861 42.189 42.059 -1.217 0.000 1.207 93 L HN 0.463 nan 8.230 nan 0.000 0.425 94 F N 1.937 121.525 119.950 -0.604 0.000 2.662 94 F HA 0.740 5.265 4.527 -0.004 0.000 0.312 94 F C -1.469 174.206 175.800 -0.209 0.000 1.113 94 F CA -1.507 56.233 58.000 -0.433 0.000 0.951 94 F CB 0.962 39.907 39.000 -0.092 0.000 1.344 94 F HN 0.083 nan 8.300 nan 0.000 0.462 95 F N 1.512 121.597 119.950 0.226 0.000 2.425 95 F HA 0.412 4.937 4.527 -0.003 0.000 0.331 95 F C 0.339 176.235 175.800 0.161 0.000 1.085 95 F CA -0.399 57.695 58.000 0.157 0.000 1.028 95 F CB 1.162 40.240 39.000 0.129 0.000 1.177 95 F HN 0.681 nan 8.300 nan 0.000 0.487 96 D N 2.320 122.794 120.400 0.124 0.000 2.423 96 D HA 0.244 4.883 4.640 -0.003 0.000 0.255 96 D C -2.291 173.950 176.300 -0.099 0.000 1.174 96 D CA -2.139 51.540 54.000 -0.535 0.000 1.008 96 D CB 0.417 40.687 40.800 -0.884 0.000 1.101 96 D HN 0.147 nan 8.370 nan 0.000 0.516 97 P HA -0.003 nan 4.420 nan 0.000 0.222 97 P C 0.262 177.556 177.300 -0.010 0.000 1.147 97 P CA 1.083 64.176 63.100 -0.011 0.000 0.790 97 P CB 0.004 31.713 31.700 0.016 0.000 0.780 98 N N -1.641 117.062 118.700 0.005 0.000 2.336 98 N HA 0.175 4.913 4.740 -0.003 0.000 0.189 98 N C 0.899 176.320 175.510 -0.149 0.000 1.113 98 N CA 0.460 53.502 53.050 -0.012 0.000 0.858 98 N CB 0.108 38.660 38.487 0.108 0.000 0.970 98 N HN 0.052 nan 8.380 nan 0.000 0.471 99 G N 0.113 108.851 108.800 -0.103 0.000 2.159 99 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.227 99 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.227 99 G C -0.524 174.359 174.900 -0.028 0.000 0.986 99 G CA -0.441 44.553 45.100 -0.177 0.000 0.651 99 G HN 0.261 nan 8.290 nan 0.000 0.523 100 Y N -0.551 119.894 120.300 0.242 0.000 2.304 100 Y HA 0.608 5.156 4.550 -0.003 0.000 0.328 100 Y C 0.670 176.708 175.900 0.230 0.000 1.123 100 Y CA -0.927 57.295 58.100 0.204 0.000 1.218 100 Y CB 1.291 39.793 38.460 0.069 0.000 1.207 100 Y HN 0.203 nan 8.280 nan 0.000 0.495 101 L N 4.503 125.834 121.223 0.180 0.000 2.305 101 L HA 0.357 4.695 4.340 -0.003 0.000 0.281 101 L C -1.448 175.338 176.870 -0.140 0.000 1.085 101 L CA -0.486 54.191 54.840 -0.270 0.000 0.813 101 L CB -0.158 41.621 42.059 -0.467 0.000 1.157 101 L HN 0.447 nan 8.230 nan 0.000 0.436 102 Y N 3.583 123.555 120.300 -0.547 0.000 2.487 102 Y HA 0.804 5.352 4.550 -0.003 0.000 0.337 102 Y C 0.159 175.681 175.900 -0.630 0.000 1.076 102 Y CA -0.371 57.377 58.100 -0.586 0.000 1.115 102 Y CB 2.059 39.919 38.460 -1.000 0.000 1.235 102 Y HN 0.732 nan 8.280 nan 0.000 0.468 103 A N 1.394 124.152 122.820 -0.103 0.000 2.547 103 A HA 0.749 5.067 4.320 -0.003 0.000 0.297 103 A C -2.057 175.717 177.584 0.316 0.000 1.056 103 A CA -0.652 51.382 52.037 -0.006 0.000 0.688 103 A CB 1.141 20.018 19.000 -0.204 0.000 1.282 103 A HN 0.441 nan 8.150 nan 0.000 0.400 104 V N 1.514 121.716 119.914 0.480 0.000 2.384 104 V HA 0.766 4.884 4.120 -0.003 0.000 0.287 104 V C 0.090 176.551 176.094 0.611 0.000 1.020 104 V CA -0.236 62.390 62.300 0.544 0.000 0.850 104 V CB 1.494 33.727 31.823 0.683 0.000 0.987 104 V HN 0.998 nan 8.190 nan 0.000 0.436 105 S N 4.368 120.402 115.700 0.556 0.000 2.619 105 S HA 0.516 4.984 4.470 -0.003 0.000 0.280 105 S C -0.322 174.452 174.600 0.290 0.000 1.150 105 S CA -0.746 57.671 58.200 0.361 0.000 0.978 105 S CB 0.770 64.092 63.200 0.203 0.000 1.041 105 S HN 0.764 nan 8.310 nan 0.000 0.485 106 K N 3.266 123.778 120.400 0.187 0.000 3.148 106 K HA -0.205 4.113 4.320 -0.003 0.000 0.267 106 K C -0.150 176.566 176.600 0.192 0.000 0.996 106 K CA 0.856 57.236 56.287 0.155 0.000 0.737 106 K CB -1.400 31.171 32.500 0.117 0.000 1.308 106 K HN 0.920 nan 8.250 nan 0.000 0.470 107 D N -1.206 119.340 120.400 0.243 0.000 2.978 107 D HA -0.171 4.467 4.640 -0.003 0.000 0.205 107 D C -0.586 175.925 176.300 0.351 0.000 1.093 107 D CA 2.056 56.227 54.000 0.285 0.000 1.006 107 D CB -0.104 40.812 40.800 0.193 0.000 1.116 107 D HN 0.574 nan 8.370 nan 0.000 0.419 108 K N -0.461 120.097 120.400 0.262 0.000 2.166 108 K HA 0.660 4.978 4.320 -0.003 0.000 0.245 108 K C -0.676 175.847 176.600 -0.129 0.000 0.967 108 K CA -1.043 55.280 56.287 0.060 0.000 0.863 108 K CB 1.931 34.335 32.500 -0.159 0.000 1.107 108 K HN 0.023 nan 8.250 nan 0.000 0.436 109 L N 2.287 123.196 121.223 -0.522 0.000 2.322 109 L HA 0.463 4.801 4.340 -0.003 0.000 0.281 109 L C -1.735 174.768 176.870 -0.611 0.000 1.014 109 L CA -0.187 54.290 54.840 -0.605 0.000 0.815 109 L CB 0.675 41.961 42.059 -1.288 0.000 1.247 109 L HN 0.496 nan 8.230 nan 0.000 0.421 110 Y N 3.660 123.854 120.300 -0.176 0.000 2.536 110 Y HA 0.666 5.214 4.550 -0.003 0.000 0.347 110 Y C -0.342 175.356 175.900 -0.335 0.000 1.000 110 Y CA -0.736 57.235 58.100 -0.215 0.000 1.051 110 Y CB 1.997 40.386 38.460 -0.119 0.000 1.259 110 Y HN 0.491 nan 8.280 nan 0.000 0.468 111 K N 1.570 121.803 120.400 -0.278 0.000 2.498 111 K HA 0.919 5.237 4.320 -0.003 0.000 0.254 111 K C -1.883 174.554 176.600 -0.272 0.000 0.933 111 K CA -0.563 55.436 56.287 -0.480 0.000 0.806 111 K CB 2.099 34.081 32.500 -0.863 0.000 1.301 111 K HN 0.867 nan 8.250 nan 0.000 0.432 112 A N 1.472 124.282 122.820 -0.017 0.000 2.522 112 A HA 0.412 4.730 4.320 -0.003 0.000 0.291 112 A C -1.312 176.530 177.584 0.430 0.000 1.039 112 A CA -0.765 51.332 52.037 0.099 0.000 0.643 112 A CB 1.072 19.945 19.000 -0.211 0.000 1.310 112 A HN 0.541 nan 8.150 nan 0.000 0.436 113 S N 2.377 118.324 115.700 0.412 0.000 2.568 113 S HA 0.462 4.930 4.470 -0.003 0.000 0.282 113 S C -2.162 172.713 174.600 0.457 0.000 1.338 113 S CA -0.284 58.115 58.200 0.331 0.000 1.045 113 S CB 0.133 63.453 63.200 0.200 0.000 0.873 113 S HN 0.576 nan 8.310 nan 0.000 0.516 114 P HA 0.191 nan 4.420 nan 0.000 0.269 114 P C -2.659 174.800 177.300 0.264 0.000 1.215 114 P CA -1.537 61.694 63.100 0.219 0.000 0.780 114 P CB -0.717 31.105 31.700 0.204 0.000 0.898 115 P HA 0.056 nan 4.420 nan 0.000 0.268 115 P C 0.150 177.532 177.300 0.136 0.000 1.205 115 P CA 0.372 63.609 63.100 0.229 0.000 0.771 115 P CB 0.591 32.391 31.700 0.167 0.000 0.858 116 Q N 0.155 120.032 119.800 0.128 0.000 2.189 116 Q HA 0.173 4.511 4.340 -0.003 0.000 0.223 116 Q C 0.497 176.522 176.000 0.041 0.000 0.828 116 Q CA 0.299 56.147 55.803 0.075 0.000 0.967 116 Q CB 0.709 29.494 28.738 0.078 0.000 1.139 116 Q HN 0.685 nan 8.270 nan 0.000 0.497 117 S N -1.532 114.200 115.700 0.053 0.000 2.567 117 S HA 0.235 4.703 4.470 -0.003 0.000 0.270 117 S C -0.024 174.603 174.600 0.045 0.000 1.152 117 S CA -0.604 57.613 58.200 0.029 0.000 0.835 117 S CB 1.150 64.370 63.200 0.034 0.000 1.115 117 S HN -0.068 nan 8.310 nan 0.000 0.459 118 D N 1.454 121.867 120.400 0.021 0.000 2.190 118 D HA -0.122 4.516 4.640 -0.003 0.000 0.200 118 D C 1.702 178.046 176.300 0.073 0.000 0.992 118 D CA 2.259 56.279 54.000 0.034 0.000 0.854 118 D CB -0.125 40.683 40.800 0.014 0.000 0.936 118 D HN 0.839 nan 8.370 nan 0.000 0.462 119 T N -2.033 112.560 114.554 0.066 0.000 3.107 119 T HA -0.031 4.317 4.350 -0.003 0.000 0.249 119 T C 0.514 175.267 174.700 0.089 0.000 1.096 119 T CA -0.347 61.793 62.100 0.068 0.000 1.012 119 T CB 0.379 69.275 68.868 0.047 0.000 0.977 119 T HN -0.204 nan 8.240 nan 0.000 0.527 120 D N 2.861 123.335 120.400 0.123 0.000 2.325 120 D HA 0.107 4.745 4.640 -0.003 0.000 0.251 120 D C -0.401 176.021 176.300 0.202 0.000 1.196 120 D CA -0.332 53.762 54.000 0.156 0.000 0.866 120 D CB 0.336 41.251 40.800 0.192 0.000 1.101 120 D HN 0.136 nan 8.370 nan 0.000 0.476 121 N N 4.594 123.379 118.700 0.142 0.000 2.605 121 N HA -0.026 4.712 4.740 -0.003 0.000 0.258 121 N C 0.762 176.359 175.510 0.144 0.000 1.156 121 N CA -0.377 52.751 53.050 0.131 0.000 1.008 121 N CB -0.238 38.278 38.487 0.050 0.000 1.354 121 N HN 0.578 nan 8.380 nan 0.000 0.509 122 W N 4.382 125.735 121.300 0.089 0.000 2.333 122 W HA -0.187 4.471 4.660 -0.003 0.000 0.316 122 W C 1.746 178.238 176.519 -0.044 0.000 1.215 122 W CA 0.910 58.304 57.345 0.082 0.000 1.278 122 W CB -0.246 29.379 29.460 0.274 0.000 1.154 122 W HN 0.511 nan 8.180 nan 0.000 0.486 123 I N 1.259 121.852 120.570 0.039 0.000 2.335 123 I HA -0.220 3.948 4.170 -0.003 0.000 0.251 123 I C 2.320 178.231 176.117 -0.343 0.000 1.129 123 I CA 2.010 63.154 61.300 -0.259 0.000 1.402 123 I CB -1.094 36.801 38.000 -0.176 0.000 1.069 123 I HN 0.086 nan 8.210 nan 0.000 0.424 124 A N 0.861 123.560 122.820 -0.203 0.000 1.930 124 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 124 A C 2.350 179.820 177.584 -0.190 0.000 1.175 124 A CA 1.605 53.546 52.037 -0.160 0.000 0.627 124 A CB -0.558 18.390 19.000 -0.086 0.000 0.815 124 A HN 0.610 nan 8.150 nan 0.000 0.443 125 R N -0.845 119.505 120.500 -0.250 0.000 2.300 125 R HA 0.508 4.846 4.340 -0.003 0.000 0.199 125 R C 0.788 176.872 176.300 -0.360 0.000 0.920 125 R CA 0.571 56.526 56.100 -0.242 0.000 1.046 125 R CB -0.334 29.862 30.300 -0.173 0.000 0.984 125 R HN 0.266 nan 8.270 nan 0.000 0.493 126 A N 1.452 123.915 122.820 -0.595 0.000 2.445 126 A HA 0.262 4.580 4.320 -0.003 0.000 0.242 126 A C -0.232 177.181 177.584 -0.285 0.000 1.075 126 A CA -0.095 51.539 52.037 -0.671 0.000 0.777 126 A CB 0.389 18.697 19.000 -1.153 0.000 1.013 126 A HN 0.329 nan 8.150 nan 0.000 0.493 127 T N 1.905 116.323 114.554 -0.227 0.000 2.832 127 T HA 0.233 4.581 4.350 -0.003 0.000 0.296 127 T C 0.272 174.913 174.700 -0.099 0.000 0.968 127 T CA -0.106 61.909 62.100 -0.141 0.000 1.107 127 T CB 0.590 69.354 68.868 -0.174 0.000 0.916 127 T HN 0.681 nan 8.240 nan 0.000 0.517 128 E N 2.945 123.093 120.200 -0.086 0.000 2.070 128 E HA 0.185 4.533 4.350 -0.003 0.000 0.282 128 E C 0.824 177.280 176.600 -0.240 0.000 1.104 128 E CA -0.458 55.781 56.400 -0.269 0.000 0.876 128 E CB 0.299 29.865 29.700 -0.223 0.000 1.055 128 E HN 0.565 nan 8.360 nan 0.000 0.401 129 V N 1.453 121.192 119.914 -0.293 0.000 3.621 129 V HA 0.470 4.588 4.120 -0.003 0.000 0.285 129 V C 0.522 176.510 176.094 -0.177 0.000 1.346 129 V CA 0.301 62.477 62.300 -0.207 0.000 1.104 129 V CB 0.466 32.163 31.823 -0.211 0.000 0.913 129 V HN 0.469 nan 8.190 nan 0.000 0.432 130 G N -0.930 107.724 108.800 -0.244 0.000 2.739 130 G HA2 0.472 4.430 3.960 -0.003 0.000 0.292 130 G HA3 0.472 4.430 3.960 -0.003 0.000 0.292 130 G C -0.129 174.800 174.900 0.049 0.000 1.444 130 G CA 0.293 45.389 45.100 -0.007 0.000 1.144 130 G HN -0.044 nan 8.290 nan 0.000 0.550 131 S N 0.098 115.907 115.700 0.182 0.000 2.524 131 S HA 0.474 4.942 4.470 -0.003 0.000 0.216 131 S C 0.999 175.705 174.600 0.177 0.000 0.987 131 S CA 0.557 58.826 58.200 0.115 0.000 0.909 131 S CB 0.435 63.679 63.200 0.074 0.000 0.781 131 S HN 1.344 nan 8.310 nan 0.000 0.521 132 G N -1.661 107.308 108.800 0.283 0.000 2.547 132 G HA2 0.477 4.435 3.960 -0.003 0.000 0.291 132 G HA3 0.477 4.435 3.960 -0.003 0.000 0.291 132 G C 0.240 175.190 174.900 0.084 0.000 1.471 132 G CA 0.105 45.320 45.100 0.191 0.000 0.798 132 G HN 0.496 nan 8.290 nan 0.000 0.504 133 G N -1.269 107.539 108.800 0.013 0.000 2.217 133 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.246 133 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.246 133 G C 1.016 175.827 174.900 -0.149 0.000 0.990 133 G CA 0.966 45.965 45.100 -0.169 0.000 0.627 133 G HN 0.867 nan 8.290 nan 0.000 0.522 134 W N 1.919 123.388 121.300 0.282 0.000 2.905 134 W HA 0.272 4.930 4.660 -0.003 0.000 0.251 134 W C 2.564 179.373 176.519 0.484 0.000 1.305 134 W CA 1.172 58.791 57.345 0.457 0.000 1.465 134 W CB 0.015 29.651 29.460 0.293 0.000 1.122 134 W HN 0.528 nan 8.180 nan 0.000 0.659 135 S N -0.888 115.084 115.700 0.453 0.000 2.562 135 S HA 0.104 4.572 4.470 -0.003 0.000 0.221 135 S C 1.827 176.573 174.600 0.244 0.000 0.975 135 S CA 0.658 59.081 58.200 0.371 0.000 0.918 135 S CB -0.448 62.895 63.200 0.240 0.000 0.772 135 S HN 0.198 nan 8.310 nan 0.000 0.531 136 G N 0.191 109.050 108.800 0.099 0.000 2.920 136 G HA2 0.238 4.196 3.960 -0.003 0.000 0.208 136 G HA3 0.238 4.196 3.960 -0.003 0.000 0.208 136 G C 0.016 174.741 174.900 -0.292 0.000 1.159 136 G CA -0.316 44.703 45.100 -0.135 0.000 0.784 136 G HN 0.449 nan 8.290 nan 0.000 0.535 137 F N -0.247 119.827 119.950 0.207 0.000 2.375 137 F HA 0.403 4.929 4.527 -0.003 0.000 0.333 137 F C 1.452 177.393 175.800 0.235 0.000 1.104 137 F CA -0.641 57.481 58.000 0.204 0.000 1.149 137 F CB 1.862 40.971 39.000 0.181 0.000 1.190 137 F HN -0.125 nan 8.300 nan 0.000 0.533 138 K N 1.218 121.801 120.400 0.305 0.000 2.202 138 K HA 0.173 4.491 4.320 -0.003 0.000 0.201 138 K C -0.587 175.970 176.600 -0.072 0.000 1.051 138 K CA 0.873 57.187 56.287 0.045 0.000 0.977 138 K CB 0.294 32.701 32.500 -0.156 0.000 0.792 138 K HN 0.426 nan 8.250 nan 0.000 0.469 139 F N 0.178 120.337 119.950 0.349 0.000 2.588 139 F HA 0.477 5.002 4.527 -0.003 0.000 0.310 139 F C -1.070 174.689 175.800 -0.069 0.000 1.082 139 F CA -1.148 56.981 58.000 0.216 0.000 0.929 139 F CB 1.904 41.059 39.000 0.259 0.000 1.254 139 F HN -0.267 nan 8.300 nan 0.000 0.455 140 L N 4.469 125.575 121.223 -0.195 0.000 2.541 140 L HA 0.665 5.003 4.340 -0.003 0.000 0.266 140 L C -1.573 174.883 176.870 -0.689 0.000 0.966 140 L CA -0.633 53.813 54.840 -0.657 0.000 0.871 140 L CB 1.254 42.554 42.059 -1.265 0.000 1.232 140 L HN 0.483 nan 8.230 nan 0.000 0.408 141 F N 2.117 121.701 119.950 -0.610 0.000 2.693 141 F HA 0.693 5.218 4.527 -0.003 0.000 0.309 141 F C -1.615 174.121 175.800 -0.107 0.000 1.129 141 F CA -1.574 56.204 58.000 -0.370 0.000 0.948 141 F CB 0.829 39.795 39.000 -0.055 0.000 1.315 141 F HN 0.129 nan 8.300 nan 0.000 0.447 142 F N 1.724 121.845 119.950 0.286 0.000 2.397 142 F HA 0.394 4.919 4.527 -0.003 0.000 0.331 142 F C 0.698 176.695 175.800 0.328 0.000 1.090 142 F CA -0.410 57.747 58.000 0.262 0.000 1.065 142 F CB 0.828 39.969 39.000 0.235 0.000 1.184 142 F HN 0.659 nan 8.300 nan 0.000 0.499 143 H N 4.491 123.711 119.070 0.250 0.000 2.547 143 H HA 0.209 4.763 4.556 -0.003 0.000 0.362 143 H C -1.829 173.511 175.328 0.020 0.000 1.181 143 H CA -2.048 53.821 56.048 -0.298 0.000 1.376 143 H CB 1.915 31.365 29.762 -0.519 0.000 1.488 143 H HN 0.251 nan 8.280 nan 0.000 0.583 144 P HA -0.143 nan 4.420 nan 0.000 0.222 144 P C 0.724 178.159 177.300 0.225 0.000 1.147 144 P CA 1.125 64.280 63.100 0.092 0.000 0.790 144 P CB 0.118 31.793 31.700 -0.041 0.000 0.780 145 N N -0.514 118.462 118.700 0.462 0.000 2.515 145 N HA 0.008 4.746 4.740 -0.003 0.000 0.185 145 N C 1.360 177.037 175.510 0.278 0.000 1.109 145 N CA 1.149 54.359 53.050 0.268 0.000 0.903 145 N CB -1.062 37.483 38.487 0.097 0.000 0.969 145 N HN 0.224 nan 8.380 nan 0.000 0.450 146 G N -1.793 107.199 108.800 0.320 0.000 2.195 146 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.224 146 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.224 146 G C -0.535 174.603 174.900 0.396 0.000 0.990 146 G CA -0.082 45.181 45.100 0.272 0.000 0.639 146 G HN 0.343 nan 8.290 nan 0.000 0.514 147 Y N -0.133 120.331 120.300 0.272 0.000 2.346 147 Y HA 0.567 5.115 4.550 -0.003 0.000 0.330 147 Y C 0.698 176.758 175.900 0.267 0.000 1.178 147 Y CA -0.603 57.627 58.100 0.215 0.000 1.331 147 Y CB 1.168 39.667 38.460 0.065 0.000 1.253 147 Y HN 0.245 nan 8.280 nan 0.000 0.529 148 L N 4.809 126.100 121.223 0.114 0.000 2.290 148 L HA 0.356 4.694 4.340 -0.003 0.000 0.284 148 L C -1.582 175.207 176.870 -0.135 0.000 1.078 148 L CA -0.538 54.109 54.840 -0.321 0.000 0.815 148 L CB -0.142 41.565 42.059 -0.587 0.000 1.162 148 L HN 0.419 nan 8.230 nan 0.000 0.435 149 Y N 3.871 123.899 120.300 -0.452 0.000 2.409 149 Y HA 0.793 5.341 4.550 -0.003 0.000 0.339 149 Y C 0.181 175.827 175.900 -0.425 0.000 1.033 149 Y CA -0.299 57.527 58.100 -0.456 0.000 1.094 149 Y CB 2.033 40.008 38.460 -0.808 0.000 1.210 149 Y HN 0.768 nan 8.280 nan 0.000 0.456 150 A N 1.778 124.658 122.820 0.100 0.000 2.547 150 A HA 0.748 5.066 4.320 -0.003 0.000 0.297 150 A C -2.022 175.929 177.584 0.612 0.000 1.056 150 A CA -0.676 51.501 52.037 0.232 0.000 0.688 150 A CB 1.142 20.139 19.000 -0.004 0.000 1.282 150 A HN 0.434 nan 8.150 nan 0.000 0.400 151 V N 3.675 123.969 119.914 0.633 0.000 2.357 151 V HA 0.417 4.535 4.120 -0.003 0.000 0.284 151 V C -0.437 176.042 176.094 0.642 0.000 1.018 151 V CA -0.335 62.320 62.300 0.591 0.000 0.841 151 V CB 1.197 33.343 31.823 0.538 0.000 0.991 151 V HN 0.887 nan 8.190 nan 0.000 0.437 152 H N 3.791 123.162 119.070 0.502 0.000 2.727 152 H HA 0.532 5.086 4.556 -0.003 0.000 0.330 152 H C 0.608 176.061 175.328 0.209 0.000 0.986 152 H CA 0.715 56.922 56.048 0.264 0.000 1.251 152 H CB 1.676 31.543 29.762 0.174 0.000 1.493 152 H HN 0.862 nan 8.280 nan 0.000 0.515 153 G N 4.737 113.449 108.800 -0.148 0.000 2.565 153 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.295 153 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.295 153 G C 0.615 175.590 174.900 0.126 0.000 1.165 153 G CA 0.711 45.804 45.100 -0.012 0.000 0.977 153 G HN 0.698 nan 8.290 nan 0.000 0.546 154 Q N -0.046 119.857 119.800 0.172 0.000 2.179 154 Q HA 0.536 4.874 4.340 -0.003 0.000 0.213 154 Q C 0.791 176.986 176.000 0.325 0.000 0.833 154 Q CA 0.086 56.026 55.803 0.228 0.000 0.990 154 Q CB 0.575 29.408 28.738 0.158 0.000 1.132 154 Q HN 0.566 nan 8.270 nan 0.000 0.493 155 Q N 0.687 120.657 119.800 0.282 0.000 2.214 155 Q HA 0.466 4.804 4.340 -0.003 0.000 0.251 155 Q C -1.719 174.347 176.000 0.110 0.000 0.936 155 Q CA -0.423 55.476 55.803 0.159 0.000 0.894 155 Q CB 1.230 30.007 28.738 0.064 0.000 1.252 155 Q HN 0.261 nan 8.270 nan 0.000 0.448 156 F N 2.256 121.927 119.950 -0.464 0.000 2.529 156 F HA 0.516 5.041 4.527 -0.004 0.000 0.320 156 F C -1.646 173.791 175.800 -0.605 0.000 1.118 156 F CA -1.109 56.548 58.000 -0.572 0.000 0.915 156 F CB 0.754 38.998 39.000 -1.260 0.000 1.161 156 F HN 0.529 nan 8.300 nan 0.000 0.445 157 Y N 3.286 123.518 120.300 -0.113 0.000 2.605 157 Y HA 0.594 5.142 4.550 -0.003 0.000 0.343 157 Y C -0.721 174.885 175.900 -0.490 0.000 1.036 157 Y CA -1.090 56.838 58.100 -0.286 0.000 1.065 157 Y CB 2.233 40.633 38.460 -0.101 0.000 1.288 157 Y HN 0.504 nan 8.280 nan 0.000 0.481 158 K N 0.819 120.995 120.400 -0.374 0.000 2.527 158 K HA 1.001 5.319 4.320 -0.003 0.000 0.260 158 K C -1.896 174.570 176.600 -0.224 0.000 0.937 158 K CA -0.945 55.023 56.287 -0.531 0.000 0.826 158 K CB 2.769 34.530 32.500 -1.232 0.000 1.359 158 K HN 0.878 nan 8.250 nan 0.000 0.434 159 A N 2.231 125.072 122.820 0.034 0.000 2.569 159 A HA 0.377 4.695 4.320 -0.003 0.000 0.292 159 A C -1.415 176.162 177.584 -0.012 0.000 1.032 159 A CA -1.014 51.003 52.037 -0.034 0.000 0.669 159 A CB 0.759 19.481 19.000 -0.464 0.000 1.290 159 A HN 0.641 nan 8.150 nan 0.000 0.422 160 L N 2.204 123.229 121.223 -0.329 0.000 2.483 160 L HA 0.253 4.591 4.340 -0.003 0.000 0.276 160 L C -1.606 175.370 176.870 0.176 0.000 1.213 160 L CA -1.141 53.533 54.840 -0.277 0.000 0.843 160 L CB 0.351 42.227 42.059 -0.305 0.000 1.107 160 L HN 0.549 nan 8.230 nan 0.000 0.487 161 P HA 0.131 nan 4.420 nan 0.000 0.272 161 P C -2.581 174.854 177.300 0.225 0.000 1.230 161 P CA -1.376 61.834 63.100 0.182 0.000 0.788 161 P CB -0.409 31.404 31.700 0.188 0.000 0.949 162 P HA -0.024 nan 4.420 nan 0.000 0.268 162 P C 0.892 178.253 177.300 0.101 0.000 1.205 162 P CA 0.129 63.356 63.100 0.212 0.000 0.771 162 P CB 0.537 32.348 31.700 0.185 0.000 0.858 163 V N 1.597 121.558 119.914 0.078 0.000 3.235 163 V HA 0.005 4.123 4.120 -0.003 0.000 0.259 163 V C 0.804 176.896 176.094 -0.004 0.000 1.133 163 V CA 1.947 64.262 62.300 0.025 0.000 1.128 163 V CB -0.163 31.672 31.823 0.020 0.000 0.757 163 V HN 0.944 nan 8.190 nan 0.000 0.469 164 S N -0.991 114.716 115.700 0.010 0.000 2.643 164 S HA 0.183 4.651 4.470 -0.003 0.000 0.266 164 S C 0.075 174.682 174.600 0.011 0.000 1.130 164 S CA -0.068 58.124 58.200 -0.013 0.000 0.817 164 S CB 0.586 63.778 63.200 -0.013 0.000 1.107 164 S HN 0.272 nan 8.310 nan 0.000 0.471 165 N N 0.219 118.915 118.700 -0.006 0.000 2.571 165 N HA -0.011 4.727 4.740 -0.003 0.000 0.189 165 N C 0.911 176.451 175.510 0.050 0.000 1.154 165 N CA 0.673 53.737 53.050 0.023 0.000 0.907 165 N CB -0.552 37.929 38.487 -0.010 0.000 0.977 165 N HN 0.702 nan 8.380 nan 0.000 0.449 166 Q N -0.781 119.043 119.800 0.040 0.000 2.392 166 Q HA 0.064 4.402 4.340 -0.003 0.000 0.203 166 Q C -0.507 175.526 176.000 0.055 0.000 0.917 166 Q CA 0.005 55.832 55.803 0.040 0.000 0.939 166 Q CB 0.291 29.042 28.738 0.022 0.000 1.063 166 Q HN 0.291 nan 8.270 nan 0.000 0.516 167 D N 1.540 121.989 120.400 0.080 0.000 2.339 167 D HA -0.005 4.633 4.640 -0.003 0.000 0.241 167 D C -0.712 175.680 176.300 0.153 0.000 1.183 167 D CA -0.186 53.876 54.000 0.103 0.000 0.859 167 D CB 0.472 41.342 40.800 0.116 0.000 1.067 167 D HN -0.064 nan 8.370 nan 0.000 0.484 168 N N 4.535 123.297 118.700 0.103 0.000 2.482 168 N HA -0.021 4.717 4.740 -0.003 0.000 0.242 168 N C 0.665 176.238 175.510 0.105 0.000 1.100 168 N CA -0.367 52.742 53.050 0.098 0.000 0.946 168 N CB -0.006 38.494 38.487 0.022 0.000 1.227 168 N HN 0.592 nan 8.380 nan 0.000 0.508 169 W N 4.606 125.922 121.300 0.027 0.000 2.378 169 W HA -0.128 4.530 4.660 -0.003 0.000 0.313 169 W C 1.649 178.100 176.519 -0.113 0.000 1.197 169 W CA 0.761 58.113 57.345 0.011 0.000 1.304 169 W CB -0.231 29.343 29.460 0.190 0.000 1.148 169 W HN 0.517 nan 8.180 nan 0.000 0.494 170 L N 1.350 122.563 121.223 -0.018 0.000 2.131 170 L HA -0.057 4.281 4.340 -0.003 0.000 0.210 170 L C 2.420 179.042 176.870 -0.414 0.000 1.092 170 L CA 2.409 57.047 54.840 -0.336 0.000 0.759 170 L CB -1.459 40.429 42.059 -0.284 0.000 0.903 170 L HN 0.098 nan 8.230 nan 0.000 0.435 171 A N 0.196 122.862 122.820 -0.256 0.000 1.933 171 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 171 A C 2.244 179.695 177.584 -0.222 0.000 1.175 171 A CA 1.690 53.607 52.037 -0.199 0.000 0.628 171 A CB -0.502 18.425 19.000 -0.121 0.000 0.814 171 A HN 0.641 nan 8.150 nan 0.000 0.444 172 R N -1.057 119.270 120.500 -0.288 0.000 2.362 172 R HA 0.555 4.893 4.340 -0.003 0.000 0.227 172 R C 0.630 176.697 176.300 -0.387 0.000 0.905 172 R CA 0.458 56.394 56.100 -0.273 0.000 1.067 172 R CB -0.253 29.919 30.300 -0.213 0.000 1.078 172 R HN 0.264 nan 8.270 nan 0.000 0.516 173 A N 1.505 123.968 122.820 -0.595 0.000 2.445 173 A HA 0.276 4.594 4.320 -0.003 0.000 0.242 173 A C -0.171 177.246 177.584 -0.278 0.000 1.075 173 A CA -0.074 51.554 52.037 -0.681 0.000 0.777 173 A CB 0.444 18.751 19.000 -1.155 0.000 1.013 173 A HN 0.303 nan 8.150 nan 0.000 0.493 174 T N 2.563 116.983 114.554 -0.223 0.000 2.832 174 T HA 0.254 4.602 4.350 -0.003 0.000 0.296 174 T C 0.264 174.892 174.700 -0.119 0.000 0.968 174 T CA -0.131 61.887 62.100 -0.136 0.000 1.107 174 T CB 0.445 69.222 68.868 -0.152 0.000 0.916 174 T HN 0.592 nan 8.240 nan 0.000 0.517 175 K N 3.742 124.064 120.400 -0.130 0.000 2.276 175 K HA 0.296 4.614 4.320 -0.003 0.000 0.285 175 K C 0.757 177.154 176.600 -0.338 0.000 1.062 175 K CA -0.388 55.693 56.287 -0.343 0.000 0.918 175 K CB 0.178 32.484 32.500 -0.323 0.000 1.055 175 K HN 0.713 nan 8.250 nan 0.000 0.477 176 I N 0.498 120.808 120.570 -0.433 0.000 4.081 176 I HA 0.425 4.593 4.170 -0.003 0.000 0.333 176 I C 0.257 176.212 176.117 -0.270 0.000 1.413 176 I CA -0.716 60.368 61.300 -0.361 0.000 1.110 176 I CB 1.044 38.761 38.000 -0.471 0.000 1.082 176 I HN 0.533 nan 8.210 nan 0.000 0.402 177 G N 0.736 109.390 108.800 -0.243 0.000 2.752 177 G HA2 0.306 4.264 3.960 -0.003 0.000 0.298 177 G HA3 0.306 4.264 3.960 -0.003 0.000 0.298 177 G C -0.775 174.158 174.900 0.056 0.000 1.434 177 G CA -0.266 44.883 45.100 0.081 0.000 1.004 177 G HN 0.080 nan 8.290 nan 0.000 0.560 178 Q N -0.196 119.685 119.800 0.134 0.000 2.402 178 Q HA 0.402 4.740 4.340 -0.003 0.000 0.231 178 Q C 1.103 177.200 176.000 0.161 0.000 0.888 178 Q CA 0.859 56.704 55.803 0.071 0.000 0.938 178 Q CB 0.925 29.667 28.738 0.008 0.000 1.086 178 Q HN 0.858 nan 8.270 nan 0.000 0.543 179 G N -2.943 105.981 108.800 0.206 0.000 2.660 179 G HA2 0.445 4.403 3.960 -0.003 0.000 0.290 179 G HA3 0.445 4.403 3.960 -0.003 0.000 0.290 179 G C 0.036 174.912 174.900 -0.040 0.000 1.432 179 G CA -0.139 45.037 45.100 0.128 0.000 0.807 179 G HN 0.121 nan 8.290 nan 0.000 0.485 180 G N -1.364 107.396 108.800 -0.067 0.000 2.205 180 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.261 180 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.261 180 G C 1.077 175.890 174.900 -0.145 0.000 0.980 180 G CA 1.108 46.100 45.100 -0.180 0.000 0.632 180 G HN 0.737 nan 8.290 nan 0.000 0.533 181 W N 1.774 123.171 121.300 0.162 0.000 2.595 181 W HA 0.168 4.826 4.660 -0.004 0.000 0.257 181 W C 2.203 178.893 176.519 0.284 0.000 1.267 181 W CA 0.869 58.298 57.345 0.140 0.000 1.300 181 W CB 0.055 29.443 29.460 -0.121 0.000 1.120 181 W HN 0.476 nan 8.180 nan 0.000 0.618 182 D N -0.604 120.011 120.400 0.359 0.000 2.347 182 D HA -0.102 4.536 4.640 -0.003 0.000 0.215 182 D C 1.636 178.067 176.300 0.219 0.000 0.976 182 D CA 1.523 55.684 54.000 0.268 0.000 0.884 182 D CB -1.291 39.598 40.800 0.149 0.000 0.915 182 D HN 0.209 nan 8.370 nan 0.000 0.526 183 T N -2.982 111.680 114.554 0.180 0.000 3.100 183 T HA 0.125 4.473 4.350 -0.003 0.000 0.253 183 T C 0.458 175.163 174.700 0.008 0.000 1.118 183 T CA -0.502 61.614 62.100 0.026 0.000 1.058 183 T CB -0.628 68.164 68.868 -0.127 0.000 0.953 183 T HN -0.116 nan 8.240 nan 0.000 0.515 184 F N 1.794 121.827 119.950 0.139 0.000 2.389 184 F HA 0.482 5.007 4.527 -0.004 0.000 0.337 184 F C 1.560 177.508 175.800 0.247 0.000 1.112 184 F CA -1.118 56.983 58.000 0.169 0.000 1.192 184 F CB 1.359 40.426 39.000 0.112 0.000 1.185 184 F HN -0.104 nan 8.300 nan 0.000 0.552 185 K N 1.465 122.035 120.400 0.284 0.000 2.128 185 K HA 0.145 4.463 4.320 -0.003 0.000 0.202 185 K C -0.451 176.129 176.600 -0.034 0.000 1.050 185 K CA 0.875 57.180 56.287 0.031 0.000 0.966 185 K CB 0.248 32.622 32.500 -0.210 0.000 0.759 185 K HN 0.409 nan 8.250 nan 0.000 0.454 186 F N 0.347 120.527 119.950 0.384 0.000 2.563 186 F HA 0.495 5.020 4.527 -0.003 0.000 0.316 186 F C -0.906 174.885 175.800 -0.015 0.000 1.076 186 F CA -1.152 57.014 58.000 0.275 0.000 0.921 186 F CB 1.912 41.111 39.000 0.333 0.000 1.209 186 F HN -0.212 nan 8.300 nan 0.000 0.462 187 L N 4.821 125.896 121.223 -0.246 0.000 2.596 187 L HA 0.652 4.990 4.340 -0.003 0.000 0.265 187 L C -1.724 174.605 176.870 -0.903 0.000 0.962 187 L CA -0.447 53.941 54.840 -0.753 0.000 0.891 187 L CB 1.089 42.305 42.059 -1.405 0.000 1.248 187 L HN 0.499 nan 8.230 nan 0.000 0.410 188 F N 2.187 121.695 119.950 -0.735 0.000 2.713 188 F HA 0.722 5.247 4.527 -0.004 0.000 0.311 188 F C -1.667 173.975 175.800 -0.263 0.000 1.141 188 F CA -1.387 56.237 58.000 -0.626 0.000 0.939 188 F CB 0.824 39.696 39.000 -0.214 0.000 1.325 188 F HN 0.129 nan 8.300 nan 0.000 0.453 189 F N 1.505 121.616 119.950 0.268 0.000 2.397 189 F HA 0.647 5.171 4.527 -0.004 0.000 0.331 189 F C 0.878 176.786 175.800 0.180 0.000 1.090 189 F CA -0.464 57.631 58.000 0.158 0.000 1.065 189 F CB 1.938 40.974 39.000 0.060 0.000 1.184 189 F HN 0.780 nan 8.300 nan 0.000 0.499 190 S N 0.158 115.924 115.700 0.109 0.000 2.641 190 S HA 0.148 4.616 4.470 -0.003 0.000 0.261 190 S C 1.094 175.568 174.600 -0.210 0.000 1.257 190 S CA -0.036 57.838 58.200 -0.542 0.000 0.983 190 S CB 0.821 63.446 63.200 -0.958 0.000 0.990 190 S HN 0.662 nan 8.310 nan 0.000 0.572 191 S N -0.426 115.114 115.700 -0.267 0.000 2.515 191 S HA -0.045 4.423 4.470 -0.003 0.000 0.231 191 S C 1.293 175.833 174.600 -0.100 0.000 0.987 191 S CA 0.422 58.564 58.200 -0.096 0.000 0.936 191 S CB -0.967 62.207 63.200 -0.043 0.000 0.766 191 S HN 1.320 nan 8.310 nan 0.000 0.528 192 V N -2.490 117.349 119.914 -0.125 0.000 3.271 192 V HA 0.739 4.857 4.120 -0.003 0.000 0.327 192 V C 1.242 177.270 176.094 -0.110 0.000 1.389 192 V CA -0.136 62.116 62.300 -0.080 0.000 1.156 192 V CB -0.864 30.941 31.823 -0.030 0.000 1.103 192 V HN 0.607 nan 8.190 nan 0.000 0.453 193 G N 0.224 108.887 108.800 -0.229 0.000 2.143 193 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.249 193 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.249 193 G C 0.166 175.099 174.900 0.055 0.000 0.981 193 G CA 0.289 45.127 45.100 -0.437 0.000 0.665 193 G HN 0.666 nan 8.290 nan 0.000 0.528 194 T N 0.973 115.629 114.554 0.170 0.000 2.832 194 T HA 0.510 4.858 4.350 -0.003 0.000 0.296 194 T C 0.274 175.178 174.700 0.341 0.000 0.968 194 T CA -0.222 62.017 62.100 0.231 0.000 1.107 194 T CB 1.938 70.869 68.868 0.105 0.000 0.916 194 T HN 0.491 nan 8.240 nan 0.000 0.517 195 L N 4.199 125.546 121.223 0.206 0.000 2.305 195 L HA 0.562 4.900 4.340 -0.003 0.000 0.281 195 L C -1.273 175.521 176.870 -0.127 0.000 1.085 195 L CA -0.073 54.703 54.840 -0.108 0.000 0.813 195 L CB -0.123 41.778 42.059 -0.263 0.000 1.157 195 L HN 0.475 nan 8.230 nan 0.000 0.436 196 F N 2.904 122.559 119.950 -0.492 0.000 2.520 196 F HA 0.783 5.308 4.527 -0.004 0.000 0.322 196 F C 0.641 176.168 175.800 -0.456 0.000 1.103 196 F CA -0.482 57.214 58.000 -0.506 0.000 0.926 196 F CB 2.263 40.724 39.000 -0.899 0.000 1.154 196 F HN 0.544 nan 8.300 nan 0.000 0.453 197 G N 1.038 109.959 108.800 0.201 0.000 2.719 197 G HA2 0.547 4.505 3.960 -0.003 0.000 0.298 197 G HA3 0.547 4.505 3.960 -0.003 0.000 0.298 197 G C -2.187 173.136 174.900 0.705 0.000 1.411 197 G CA -0.899 44.430 45.100 0.382 0.000 0.991 197 G HN 0.720 nan 8.290 nan 0.000 0.509 198 V N 0.746 121.061 119.914 0.669 0.000 2.409 198 V HA 0.810 4.928 4.120 -0.003 0.000 0.291 198 V C -0.717 175.579 176.094 0.337 0.000 1.020 198 V CA -0.666 61.933 62.300 0.499 0.000 0.848 198 V CB 1.367 33.420 31.823 0.383 0.000 0.990 198 V HN 0.796 nan 8.190 nan 0.000 0.430 199 Q N 4.903 124.810 119.800 0.179 0.000 2.303 199 Q HA 0.487 4.825 4.340 -0.003 0.000 0.267 199 Q C 0.464 176.483 176.000 0.032 0.000 1.011 199 Q CA 0.052 55.782 55.803 -0.121 0.000 0.740 199 Q CB 1.422 29.803 28.738 -0.594 0.000 1.250 199 Q HN 1.809 nan 8.270 nan 0.000 0.458 200 G N 2.737 111.551 108.800 0.023 0.000 2.395 200 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.300 200 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.300 200 G C 0.797 175.763 174.900 0.109 0.000 0.998 200 G CA 0.796 45.929 45.100 0.054 0.000 1.046 200 G HN 1.557 nan 8.290 nan 0.000 0.513 201 G N -1.443 107.461 108.800 0.173 0.000 2.268 201 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.240 201 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.240 201 G C 0.467 175.538 174.900 0.284 0.000 1.010 201 G CA 0.982 46.216 45.100 0.223 0.000 0.618 201 G HN 1.035 nan 8.290 nan 0.000 0.516 202 K N -0.085 120.424 120.400 0.183 0.000 2.110 202 K HA 0.667 4.985 4.320 -0.003 0.000 0.263 202 K C -1.246 175.328 176.600 -0.044 0.000 0.975 202 K CA -0.864 55.444 56.287 0.034 0.000 0.895 202 K CB 1.576 34.011 32.500 -0.108 0.000 1.060 202 K HN 0.020 nan 8.250 nan 0.000 0.448 203 F N 3.005 122.636 119.950 -0.532 0.000 2.467 203 F HA 0.408 4.933 4.527 -0.004 0.000 0.336 203 F C -1.330 174.089 175.800 -0.634 0.000 1.123 203 F CA -1.366 56.276 58.000 -0.596 0.000 0.964 203 F CB 0.602 38.901 39.000 -1.169 0.000 1.136 203 F HN 0.413 nan 8.300 nan 0.000 0.447 204 Y N 2.629 122.866 120.300 -0.105 0.000 2.536 204 Y HA 0.547 5.096 4.550 -0.003 0.000 0.347 204 Y C -0.668 174.956 175.900 -0.461 0.000 1.000 204 Y CA -0.983 56.959 58.100 -0.263 0.000 1.051 204 Y CB 2.074 40.495 38.460 -0.065 0.000 1.259 204 Y HN 0.571 nan 8.280 nan 0.000 0.468 205 E N 0.531 120.456 120.200 -0.459 0.000 2.366 205 E HA 0.731 5.079 4.350 -0.003 0.000 0.278 205 E C -2.053 174.269 176.600 -0.464 0.000 0.923 205 E CA -0.943 55.024 56.400 -0.723 0.000 0.761 205 E CB 3.189 31.992 29.700 -1.496 0.000 1.231 205 E HN 0.422 nan 8.360 nan 0.000 0.443 206 D N 0.030 120.299 120.400 -0.218 0.000 2.807 206 D HA 0.120 4.758 4.640 -0.003 0.000 0.279 206 D C -1.536 174.850 176.300 0.143 0.000 1.247 206 D CA -0.677 53.224 54.000 -0.165 0.000 0.749 206 D CB 0.590 41.044 40.800 -0.577 0.000 1.264 206 D HN 0.508 nan 8.370 nan 0.000 0.421 207 Y N -0.282 120.118 120.300 0.166 0.000 2.683 207 Y HA 0.406 4.954 4.550 -0.004 0.000 0.340 207 Y C -2.153 174.003 175.900 0.427 0.000 1.245 207 Y CA -1.125 57.120 58.100 0.241 0.000 1.485 207 Y CB -0.772 37.781 38.460 0.154 0.000 1.328 207 Y HN 0.005 nan 8.280 nan 0.000 0.603 208 P HA 0.117 nan 4.420 nan 0.000 0.274 208 P C -2.603 174.885 177.300 0.313 0.000 1.237 208 P CA -1.466 61.824 63.100 0.316 0.000 0.793 208 P CB 0.474 32.389 31.700 0.359 0.000 0.977 209 P HA 0.034 nan 4.420 nan 0.000 0.271 209 P C 0.454 177.834 177.300 0.132 0.000 1.216 209 P CA 0.097 63.327 63.100 0.217 0.000 0.776 209 P CB 0.378 32.187 31.700 0.181 0.000 0.881 210 S N 1.085 116.909 115.700 0.207 0.000 2.523 210 S HA 0.195 4.663 4.470 -0.003 0.000 0.217 210 S C 0.232 174.956 174.600 0.206 0.000 0.996 210 S CA -0.150 58.147 58.200 0.161 0.000 0.921 210 S CB -0.604 62.714 63.200 0.197 0.000 0.829 210 S HN 0.634 nan 8.310 nan 0.000 0.495 211 Y N -2.534 117.752 120.300 -0.023 0.000 2.656 211 Y HA 0.814 5.362 4.550 -0.003 0.000 0.334 211 Y C 0.712 176.537 175.900 -0.125 0.000 1.179 211 Y CA -1.248 56.810 58.100 -0.071 0.000 1.050 211 Y CB 0.799 39.257 38.460 -0.004 0.000 1.308 211 Y HN -0.082 nan 8.280 nan 0.000 0.456 212 A N 0.693 123.247 122.820 -0.444 0.000 2.076 212 A HA -0.097 4.221 4.320 -0.003 0.000 0.220 212 A C 0.611 177.688 177.584 -0.844 0.000 1.160 212 A CA 1.638 53.278 52.037 -0.663 0.000 0.653 212 A CB -1.107 17.425 19.000 -0.780 0.000 0.801 212 A HN 0.731 nan 8.150 nan 0.000 0.455 213 Y N -0.229 119.723 120.300 -0.581 0.000 2.493 213 Y HA 0.227 4.775 4.550 -0.003 0.000 0.275 213 Y C 0.308 175.924 175.900 -0.473 0.000 1.183 213 Y CA -1.320 56.539 58.100 -0.401 0.000 1.258 213 Y CB -0.144 38.227 38.460 -0.148 0.000 1.108 213 Y HN 0.187 nan 8.280 nan 0.000 0.521 214 D N 1.179 121.243 120.400 -0.560 0.000 2.325 214 D HA -0.035 4.603 4.640 -0.003 0.000 0.251 214 D C -0.327 175.998 176.300 0.042 0.000 1.196 214 D CA -0.033 53.863 54.000 -0.173 0.000 0.866 214 D CB 0.433 41.172 40.800 -0.101 0.000 1.101 214 D HN -0.007 nan 8.370 nan 0.000 0.476 215 N N 4.579 123.320 118.700 0.069 0.000 2.605 215 N HA -0.029 4.709 4.740 -0.003 0.000 0.258 215 N C 0.741 176.301 175.510 0.084 0.000 1.156 215 N CA -0.321 52.774 53.050 0.075 0.000 1.008 215 N CB -0.274 38.229 38.487 0.027 0.000 1.354 215 N HN 0.603 nan 8.380 nan 0.000 0.509 216 W N 3.984 125.279 121.300 -0.009 0.000 2.335 216 W HA -0.171 4.487 4.660 -0.004 0.000 0.311 216 W C 1.567 177.998 176.519 -0.146 0.000 1.213 216 W CA 0.779 58.100 57.345 -0.039 0.000 1.274 216 W CB -0.123 29.435 29.460 0.163 0.000 1.148 216 W HN 0.455 nan 8.180 nan 0.000 0.498 217 L N 1.020 122.231 121.223 -0.020 0.000 2.191 217 L HA -0.034 4.304 4.340 -0.003 0.000 0.212 217 L C 2.424 179.093 176.870 -0.336 0.000 1.103 217 L CA 2.208 56.867 54.840 -0.302 0.000 0.769 217 L CB -1.459 40.456 42.059 -0.241 0.000 0.908 217 L HN 0.104 nan 8.230 nan 0.000 0.438 218 A N -0.142 122.553 122.820 -0.208 0.000 2.014 218 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 218 A C 2.282 179.755 177.584 -0.185 0.000 1.163 218 A CA 1.351 53.294 52.037 -0.158 0.000 0.652 218 A CB -0.391 18.557 19.000 -0.086 0.000 0.808 218 A HN 0.600 nan 8.150 nan 0.000 0.449 219 R N -1.170 119.170 120.500 -0.267 0.000 2.282 219 R HA 0.513 4.851 4.340 -0.003 0.000 0.195 219 R C 0.965 177.031 176.300 -0.390 0.000 0.909 219 R CA 0.523 56.463 56.100 -0.267 0.000 1.039 219 R CB -0.418 29.751 30.300 -0.218 0.000 1.015 219 R HN 0.239 nan 8.270 nan 0.000 0.513 220 A N 2.507 124.937 122.820 -0.650 0.000 2.507 220 A HA 0.156 4.474 4.320 -0.003 0.000 0.235 220 A C -0.345 177.031 177.584 -0.347 0.000 1.070 220 A CA -0.154 51.426 52.037 -0.761 0.000 0.768 220 A CB 0.312 18.515 19.000 -1.328 0.000 1.011 220 A HN 0.104 nan 8.150 nan 0.000 0.502 221 K N 0.870 121.088 120.400 -0.304 0.000 2.249 221 K HA 0.285 4.603 4.320 -0.003 0.000 0.280 221 K C -0.651 175.854 176.600 -0.158 0.000 1.033 221 K CA -0.517 55.659 56.287 -0.185 0.000 0.946 221 K CB 1.050 33.439 32.500 -0.185 0.000 1.005 221 K HN 0.512 nan 8.250 nan 0.000 0.469 222 L N 5.043 126.186 121.223 -0.134 0.000 2.315 222 L HA 0.210 4.548 4.340 -0.003 0.000 0.283 222 L C 0.704 177.430 176.870 -0.241 0.000 1.089 222 L CA 0.349 55.035 54.840 -0.257 0.000 0.833 222 L CB -0.086 41.870 42.059 -0.172 0.000 1.170 222 L HN 0.675 nan 8.230 nan 0.000 0.442 223 I N 1.694 122.061 120.570 -0.338 0.000 4.154 223 I HA 0.645 4.813 4.170 -0.003 0.000 0.334 223 I C 0.542 176.586 176.117 -0.122 0.000 1.371 223 I CA -0.113 61.046 61.300 -0.235 0.000 1.110 223 I CB 0.265 38.065 38.000 -0.333 0.000 1.085 223 I HN 0.600 nan 8.210 nan 0.000 0.398 224 G N 1.220 109.948 108.800 -0.121 0.000 2.752 224 G HA2 0.298 4.256 3.960 -0.003 0.000 0.298 224 G HA3 0.298 4.256 3.960 -0.003 0.000 0.298 224 G C -2.226 172.772 174.900 0.164 0.000 1.434 224 G CA -0.495 44.701 45.100 0.161 0.000 1.004 224 G HN 0.027 nan 8.290 nan 0.000 0.560 225 N N 0.485 119.351 118.700 0.276 0.000 2.576 225 N HA 0.619 5.357 4.740 -0.003 0.000 0.269 225 N C 0.028 175.664 175.510 0.210 0.000 1.058 225 N CA 0.739 53.900 53.050 0.185 0.000 0.860 225 N CB 1.492 40.031 38.487 0.086 0.000 1.249 225 N HN 1.830 nan 8.380 nan 0.000 0.525 226 G N 0.899 109.849 108.800 0.250 0.000 2.906 226 G HA2 0.368 4.326 3.960 -0.003 0.000 0.686 226 G HA3 0.368 4.326 3.960 -0.003 0.000 0.686 226 G C 0.585 175.500 174.900 0.024 0.000 1.170 226 G CA -0.020 45.163 45.100 0.139 0.000 0.775 226 G HN 1.187 nan 8.290 nan 0.000 0.630 227 G N -0.238 108.573 108.800 0.019 0.000 2.241 227 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.244 227 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.244 227 G C 1.279 176.164 174.900 -0.025 0.000 0.998 227 G CA 1.026 46.084 45.100 -0.071 0.000 0.621 227 G HN 1.512 nan 8.290 nan 0.000 0.519 228 W N 2.110 123.519 121.300 0.181 0.000 2.519 228 W HA 0.175 4.832 4.660 -0.004 0.000 0.266 228 W C 2.244 178.944 176.519 0.301 0.000 1.253 228 W CA 1.010 58.434 57.345 0.132 0.000 1.274 228 W CB 0.025 29.379 29.460 -0.176 0.000 1.114 228 W HN 0.480 nan 8.180 nan 0.000 0.596 229 D N -0.652 119.989 120.400 0.401 0.000 2.363 229 D HA -0.133 4.505 4.640 -0.003 0.000 0.220 229 D C 0.835 177.312 176.300 0.294 0.000 0.994 229 D CA 0.908 55.098 54.000 0.317 0.000 0.890 229 D CB -0.505 40.408 40.800 0.188 0.000 0.906 229 D HN 0.125 nan 8.370 nan 0.000 0.530 230 D N -0.360 120.232 120.400 0.319 0.000 2.348 230 D HA 0.035 4.673 4.640 -0.003 0.000 0.211 230 D C 0.139 176.570 176.300 0.218 0.000 0.998 230 D CA -0.020 54.102 54.000 0.202 0.000 0.873 230 D CB -0.169 40.734 40.800 0.171 0.000 0.925 230 D HN 0.164 nan 8.370 nan 0.000 0.524 231 F N 0.728 120.853 119.950 0.293 0.000 2.459 231 F HA 0.111 4.636 4.527 -0.004 0.000 0.346 231 F C 1.868 177.853 175.800 0.308 0.000 1.128 231 F CA -0.253 57.923 58.000 0.293 0.000 1.268 231 F CB 0.916 40.022 39.000 0.176 0.000 1.161 231 F HN -0.300 nan 8.300 nan 0.000 0.583 232 R N 1.577 122.255 120.500 0.298 0.000 2.112 232 R HA 0.211 4.549 4.340 -0.003 0.000 0.216 232 R C -0.882 175.346 176.300 -0.121 0.000 1.080 232 R CA 1.149 57.262 56.100 0.022 0.000 0.996 232 R CB -0.001 30.221 30.300 -0.130 0.000 0.902 232 R HN 0.416 nan 8.270 nan 0.000 0.449 233 F N -0.620 119.579 119.950 0.415 0.000 2.588 233 F HA 0.526 5.051 4.527 -0.004 0.000 0.310 233 F C -1.200 174.581 175.800 -0.031 0.000 1.082 233 F CA -1.224 56.959 58.000 0.306 0.000 0.929 233 F CB 2.119 41.341 39.000 0.370 0.000 1.254 233 F HN -0.219 nan 8.300 nan 0.000 0.455 234 L N 4.962 126.012 121.223 -0.288 0.000 2.596 234 L HA 0.725 5.063 4.340 -0.003 0.000 0.265 234 L C -1.700 174.624 176.870 -0.909 0.000 0.962 234 L CA -0.486 53.891 54.840 -0.771 0.000 0.891 234 L CB 1.207 42.453 42.059 -1.355 0.000 1.248 234 L HN 0.518 nan 8.230 nan 0.000 0.410 235 F N 2.172 121.600 119.950 -0.869 0.000 2.741 235 F HA 0.737 5.263 4.527 -0.003 0.000 0.311 235 F C -1.554 173.929 175.800 -0.528 0.000 1.149 235 F CA -1.267 56.220 58.000 -0.855 0.000 0.930 235 F CB 0.724 39.520 39.000 -0.341 0.000 1.312 235 F HN 0.186 nan 8.300 nan 0.000 0.450 236 F N 0.000 119.996 119.950 0.077 0.000 2.286 236 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 236 F CA 0.000 58.061 58.000 0.102 0.000 1.383 236 F CB 0.000 39.063 39.000 0.105 0.000 1.145 236 F HN 0.000 nan 8.300 nan 0.000 0.574