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 2avf_1_A DATA FIRST_RESID 12 DATA SEQUENCE LPRVKVDLVK PPFVHAHDQV AKTGPRVVEF TMTIEEKKLV IDREGTEIHA DATA SEQUENCE MTFNGSVPGP LMVVHENDYV ELRLINPDTN TLLHNIDFHA ATGALGGGAL DATA SEQUENCE TQVNPGEETT LRFKATKPGV FVYHCAPEGM VPWHVTSGMN GAIMVLPRDG DATA SEQUENCE LKDEKGQPLT YDKIYYVGEQ DFYVPKDEAG NYKKYETPGE AYEDAVKAMR DATA SEQUENCE TLTPTHIVFN GAVGALTGDH ALTAAVGERV LVVHSQANRD TRPHLIGGHG DATA SEQUENCE DYVWATGKFR NPPDLDQETW LIPGGTAGAA FYTFRQPGVY AYVNHNLIEA DATA SEQUENCE FELGAAGHFK VTGE 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.815 176.870 -0.092 0.000 1.165 12 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 12 L CB 0.000 41.962 42.059 -0.161 0.000 0.961 13 P HA 0.430 nan 4.420 nan 0.000 0.272 13 P C -1.410 175.847 177.300 -0.071 0.000 1.223 13 P CA -0.351 62.712 63.100 -0.061 0.000 0.784 13 P CB 0.638 32.311 31.700 -0.045 0.000 0.923 14 R N 0.651 121.106 120.500 -0.075 0.000 2.561 14 R HA 0.601 4.941 4.340 0.000 0.000 0.297 14 R C -0.446 175.799 176.300 -0.093 0.000 0.969 14 R CA -1.066 54.980 56.100 -0.090 0.000 0.879 14 R CB 2.190 32.432 30.300 -0.097 0.000 1.178 14 R HN 0.386 nan 8.270 nan 0.000 0.445 15 V N -1.099 118.746 119.914 -0.116 0.000 2.864 15 V HA 0.629 4.749 4.120 0.000 0.000 0.314 15 V C -0.602 175.377 176.094 -0.192 0.000 1.073 15 V CA -1.025 61.199 62.300 -0.126 0.000 0.956 15 V CB 2.073 33.834 31.823 -0.105 0.000 1.023 15 V HN 0.752 nan 8.190 nan 0.000 0.435 16 K N 2.399 122.690 120.400 -0.180 0.000 2.244 16 K HA 0.793 5.113 4.320 0.000 0.000 0.260 16 K C -1.637 174.818 176.600 -0.241 0.000 0.951 16 K CA -0.571 55.578 56.287 -0.229 0.000 0.826 16 K CB 2.107 34.519 32.500 -0.148 0.000 1.108 16 K HN 0.736 nan 8.250 nan 0.000 0.433 17 V N 2.736 122.427 119.914 -0.373 0.000 2.715 17 V HA 0.283 4.403 4.120 0.000 0.000 0.310 17 V C -0.744 175.238 176.094 -0.187 0.000 1.054 17 V CA -0.953 61.157 62.300 -0.317 0.000 0.928 17 V CB 1.984 33.495 31.823 -0.520 0.000 1.007 17 V HN 0.810 nan 8.190 nan 0.000 0.437 18 D N 3.197 123.549 120.400 -0.080 0.000 2.280 18 D HA 0.471 5.111 4.640 0.000 0.000 0.236 18 D C -0.236 176.118 176.300 0.090 0.000 1.082 18 D CA -0.097 53.915 54.000 0.020 0.000 0.834 18 D CB 1.831 42.654 40.800 0.037 0.000 1.100 18 D HN 0.301 nan 8.370 nan 0.000 0.486 19 L N 1.660 122.975 121.223 0.152 0.000 2.452 19 L HA 0.321 4.661 4.340 0.000 0.000 0.267 19 L C 0.621 177.617 176.870 0.209 0.000 1.188 19 L CA -0.510 54.464 54.840 0.224 0.000 0.821 19 L CB 0.883 43.068 42.059 0.211 0.000 1.102 19 L HN 0.154 nan 8.230 nan 0.000 0.470 20 V N -0.638 119.426 119.914 0.250 0.000 3.046 20 V HA 0.474 4.594 4.120 0.000 0.000 0.316 20 V C -0.344 175.895 176.094 0.243 0.000 1.104 20 V CA -1.196 61.239 62.300 0.226 0.000 1.006 20 V CB 1.738 33.706 31.823 0.242 0.000 1.058 20 V HN 0.712 nan 8.190 nan 0.000 0.440 21 K N 2.686 123.227 120.400 0.234 0.000 2.368 21 K HA 0.394 4.714 4.320 0.000 0.000 0.282 21 K C -2.420 174.349 176.600 0.283 0.000 1.035 21 K CA -1.366 55.059 56.287 0.230 0.000 0.973 21 K CB 0.875 33.493 32.500 0.196 0.000 0.957 21 K HN 0.594 nan 8.250 nan 0.000 0.474 22 P HA 0.003 nan 4.420 nan 0.000 0.271 22 P C -2.171 175.124 177.300 -0.008 0.000 1.233 22 P CA -1.064 62.110 63.100 0.123 0.000 0.789 22 P CB 0.256 31.999 31.700 0.072 0.000 0.951 23 P HA -0.046 nan 4.420 nan 0.000 0.242 23 P C -0.201 177.010 177.300 -0.148 0.000 1.197 23 P CA 0.707 63.641 63.100 -0.278 0.000 0.765 23 P CB -0.003 31.402 31.700 -0.493 0.000 0.936 24 F N 0.197 120.271 119.950 0.207 0.000 2.406 24 F HA 0.202 4.729 4.527 0.000 0.000 0.327 24 F C 1.159 177.058 175.800 0.166 0.000 1.153 24 F CA -0.406 57.713 58.000 0.198 0.000 1.218 24 F CB 0.268 39.368 39.000 0.166 0.000 1.215 24 F HN -0.339 nan 8.300 nan 0.000 0.570 25 V N 1.065 121.166 119.914 0.313 0.000 2.735 25 V HA 0.232 4.352 4.120 0.000 0.000 0.310 25 V C -0.089 176.119 176.094 0.190 0.000 1.061 25 V CA -1.133 61.273 62.300 0.177 0.000 0.913 25 V CB 1.611 33.481 31.823 0.077 0.000 1.005 25 V HN 0.810 nan 8.190 nan 0.000 0.428 26 H N 2.682 121.894 119.070 0.237 0.000 2.871 26 H HA 0.507 5.063 4.556 -0.000 0.000 0.355 26 H C 0.219 175.745 175.328 0.331 0.000 1.092 26 H CA 0.027 56.217 56.048 0.237 0.000 1.420 26 H CB 0.927 30.821 29.762 0.220 0.000 1.400 26 H HN 0.810 nan 8.280 nan 0.000 0.604 27 A N 3.917 126.949 122.820 0.355 0.000 2.520 27 A HA 0.196 4.516 4.320 0.000 0.000 0.235 27 A C 0.163 177.977 177.584 0.384 0.000 1.065 27 A CA 0.534 52.717 52.037 0.244 0.000 0.764 27 A CB -0.201 18.887 19.000 0.146 0.000 1.002 27 A HN 1.089 nan 8.150 nan 0.000 0.502 28 H N -0.647 118.501 119.070 0.129 0.000 2.917 28 H HA 0.504 5.060 4.556 0.000 0.000 0.299 28 H C -2.099 173.295 175.328 0.110 0.000 1.418 28 H CA -1.054 55.084 56.048 0.149 0.000 1.138 28 H CB 0.348 30.184 29.762 0.124 0.000 1.830 28 H HN 0.483 nan 8.280 nan 0.000 0.514 29 D N 0.396 120.924 120.400 0.214 0.000 2.192 29 D HA 0.230 4.870 4.640 0.000 0.000 0.246 29 D C 0.963 177.415 176.300 0.254 0.000 1.042 29 D CA -0.504 53.572 54.000 0.127 0.000 0.847 29 D CB 2.507 43.382 40.800 0.125 0.000 1.186 29 D HN 0.461 nan 8.370 nan 0.000 0.461 30 Q N 0.264 120.095 119.800 0.051 0.000 2.137 30 Q HA 0.058 4.398 4.340 0.000 0.000 0.198 30 Q C -0.002 176.111 176.000 0.188 0.000 0.960 30 Q CA 0.681 56.514 55.803 0.050 0.000 0.847 30 Q CB 0.428 29.024 28.738 -0.236 0.000 0.915 30 Q HN 0.256 nan 8.270 nan 0.000 0.448 31 V N 1.464 121.423 119.914 0.074 0.000 2.370 31 V HA 0.382 4.502 4.120 0.000 0.000 0.283 31 V C -0.234 175.787 176.094 -0.121 0.000 1.023 31 V CA -0.856 61.448 62.300 0.006 0.000 0.857 31 V CB 1.071 32.868 31.823 -0.043 0.000 0.985 31 V HN 0.212 nan 8.190 nan 0.000 0.443 32 A N 5.218 127.809 122.820 -0.382 0.000 2.567 32 A HA 0.173 4.493 4.320 0.000 0.000 0.240 32 A C 1.142 178.587 177.584 -0.232 0.000 1.053 32 A CA 0.301 52.001 52.037 -0.561 0.000 0.755 32 A CB 0.042 18.680 19.000 -0.603 0.000 0.978 32 A HN 0.880 nan 8.150 nan 0.000 0.507 33 K N 0.916 121.218 120.400 -0.164 0.000 2.367 33 K HA 0.065 4.385 4.320 0.000 0.000 0.194 33 K C 0.641 177.196 176.600 -0.075 0.000 1.027 33 K CA 1.096 57.329 56.287 -0.090 0.000 1.075 33 K CB 0.222 32.689 32.500 -0.055 0.000 0.845 33 K HN 0.939 nan 8.250 nan 0.000 0.529 34 T N -2.982 111.519 114.554 -0.089 0.000 2.716 34 T HA 0.577 4.927 4.350 0.000 0.000 0.286 34 T C 0.505 175.167 174.700 -0.064 0.000 1.052 34 T CA -0.793 61.271 62.100 -0.060 0.000 1.024 34 T CB 1.731 70.574 68.868 -0.041 0.000 1.349 34 T HN 0.021 nan 8.240 nan 0.000 0.525 35 G N 0.039 108.817 108.800 -0.038 0.000 2.525 35 G HA2 0.621 4.581 3.960 0.000 0.000 0.287 35 G HA3 0.621 4.581 3.960 0.000 0.000 0.287 35 G C -2.635 172.262 174.900 -0.006 0.000 1.350 35 G CA -1.679 43.407 45.100 -0.024 0.000 1.039 35 G HN 0.693 nan 8.290 nan 0.000 0.513 36 P HA 0.144 nan 4.420 nan 0.000 0.264 36 P C -0.230 177.101 177.300 0.052 0.000 1.183 36 P CA 0.647 63.780 63.100 0.055 0.000 0.763 36 P CB 0.469 32.217 31.700 0.081 0.000 0.807 37 R N 0.982 121.525 120.500 0.071 0.000 2.810 37 R HA 0.651 4.991 4.340 0.000 0.000 0.266 37 R C -1.403 174.930 176.300 0.055 0.000 1.061 37 R CA -1.151 54.970 56.100 0.035 0.000 0.943 37 R CB 1.196 31.499 30.300 0.005 0.000 1.237 37 R HN 0.061 nan 8.270 nan 0.000 0.459 38 V N 2.176 122.080 119.914 -0.016 0.000 2.313 38 V HA 0.251 4.371 4.120 0.000 0.000 0.278 38 V C -0.374 175.657 176.094 -0.106 0.000 1.017 38 V CA -0.683 61.594 62.300 -0.039 0.000 0.823 38 V CB 1.479 33.240 31.823 -0.102 0.000 1.010 38 V HN 0.391 nan 8.190 nan 0.000 0.443 39 V N 5.189 125.023 119.914 -0.133 0.000 2.432 39 V HA 0.338 4.458 4.120 0.000 0.000 0.275 39 V C 0.266 176.088 176.094 -0.453 0.000 1.043 39 V CA -0.553 61.566 62.300 -0.302 0.000 0.925 39 V CB 1.188 32.854 31.823 -0.261 0.000 0.985 39 V HN 0.875 nan 8.190 nan 0.000 0.466 40 E N 4.372 124.245 120.200 -0.544 0.000 2.175 40 E HA 0.630 4.980 4.350 0.000 0.000 0.278 40 E C -1.392 174.828 176.600 -0.632 0.000 0.969 40 E CA -0.290 55.852 56.400 -0.431 0.000 0.796 40 E CB 1.666 31.220 29.700 -0.243 0.000 1.104 40 E HN 0.519 nan 8.360 nan 0.000 0.395 41 F N 0.350 120.240 119.950 -0.099 0.000 2.593 41 F HA 0.499 5.027 4.527 0.000 0.000 0.320 41 F C 0.097 175.866 175.800 -0.052 0.000 1.060 41 F CA -0.687 57.264 58.000 -0.083 0.000 0.940 41 F CB 2.466 41.412 39.000 -0.089 0.000 1.268 41 F HN 0.157 nan 8.300 nan 0.000 0.475 42 T N 2.923 117.588 114.554 0.184 0.000 2.921 42 T HA 0.649 4.999 4.350 0.000 0.000 0.297 42 T C -0.771 173.997 174.700 0.114 0.000 1.013 42 T CA -0.648 61.519 62.100 0.111 0.000 0.990 42 T CB 1.343 70.253 68.868 0.069 0.000 1.023 42 T HN 0.399 nan 8.240 nan 0.000 0.447 43 M N 2.116 121.778 119.600 0.104 0.000 2.446 43 M HA 0.444 4.924 4.480 0.000 0.000 0.294 43 M C -0.866 175.515 176.300 0.136 0.000 1.158 43 M CA -0.726 54.648 55.300 0.124 0.000 0.899 43 M CB 2.774 35.442 32.600 0.114 0.000 1.687 43 M HN 0.455 nan 8.290 nan 0.000 0.455 44 T N 3.475 118.107 114.554 0.130 0.000 2.791 44 T HA 0.552 4.902 4.350 0.000 0.000 0.288 44 T C 0.070 174.816 174.700 0.076 0.000 0.999 44 T CA -0.510 61.648 62.100 0.096 0.000 0.952 44 T CB 0.628 69.538 68.868 0.069 0.000 0.938 44 T HN 0.445 nan 8.240 nan 0.000 0.444 45 I N 2.839 123.429 120.570 0.033 0.000 2.813 45 I HA 0.159 4.329 4.170 0.000 0.000 0.287 45 I C 0.831 176.882 176.117 -0.110 0.000 1.196 45 I CA 0.335 61.560 61.300 -0.124 0.000 1.421 45 I CB 0.438 38.282 38.000 -0.260 0.000 1.365 45 I HN 0.599 nan 8.210 nan 0.000 0.591 46 E N 5.583 125.685 120.200 -0.164 0.000 2.378 46 E HA 0.240 4.590 4.350 0.000 0.000 0.282 46 E C -1.345 175.188 176.600 -0.111 0.000 0.910 46 E CA -0.568 55.777 56.400 -0.092 0.000 0.816 46 E CB 1.079 30.756 29.700 -0.038 0.000 1.359 46 E HN 0.540 nan 8.360 nan 0.000 0.397 47 E N 4.194 124.348 120.200 -0.077 0.000 2.229 47 E HA 0.285 4.635 4.350 0.000 0.000 0.283 47 E C -0.574 176.020 176.600 -0.011 0.000 1.030 47 E CA -0.146 56.219 56.400 -0.059 0.000 0.836 47 E CB 1.129 30.814 29.700 -0.024 0.000 1.068 47 E HN 0.394 nan 8.360 nan 0.000 0.401 48 K N 1.375 121.770 120.400 -0.010 0.000 2.597 48 K HA 0.387 4.707 4.320 0.000 0.000 0.282 48 K C -1.055 175.515 176.600 -0.050 0.000 0.975 48 K CA -1.108 55.179 56.287 -0.001 0.000 0.867 48 K CB 1.327 33.813 32.500 -0.024 0.000 1.465 48 K HN 0.054 nan 8.250 nan 0.000 0.417 49 K N 0.855 121.198 120.400 -0.095 0.000 2.295 49 K HA 0.336 4.656 4.320 0.000 0.000 0.270 49 K C -0.851 175.637 176.600 -0.186 0.000 1.011 49 K CA -0.519 55.623 56.287 -0.243 0.000 0.953 49 K CB 0.342 32.703 32.500 -0.232 0.000 0.956 49 K HN 0.401 nan 8.250 nan 0.000 0.477 50 L N 1.776 122.857 121.223 -0.235 0.000 2.482 50 L HA 0.244 4.584 4.340 0.000 0.000 0.263 50 L C -1.401 175.320 176.870 -0.249 0.000 0.957 50 L CA -0.634 54.081 54.840 -0.207 0.000 0.836 50 L CB 2.328 44.264 42.059 -0.204 0.000 1.324 50 L HN 0.311 nan 8.230 nan 0.000 0.406 51 V N 5.427 125.223 119.914 -0.197 0.000 2.383 51 V HA 0.281 4.401 4.120 0.000 0.000 0.275 51 V C 1.113 177.076 176.094 -0.218 0.000 1.036 51 V CA -0.067 62.113 62.300 -0.201 0.000 0.889 51 V CB 1.224 32.967 31.823 -0.133 0.000 0.985 51 V HN 0.758 nan 8.190 nan 0.000 0.459 52 I N 0.541 120.929 120.570 -0.304 0.000 4.070 52 I HA 0.388 4.558 4.170 0.000 0.000 0.328 52 I C 0.256 176.271 176.117 -0.170 0.000 1.298 52 I CA -0.025 61.104 61.300 -0.285 0.000 1.173 52 I CB 0.502 38.194 38.000 -0.515 0.000 1.051 52 I HN 0.656 nan 8.210 nan 0.000 0.409 53 D N 0.082 120.401 120.400 -0.134 0.000 2.636 53 D HA 0.304 4.944 4.640 0.000 0.000 0.275 53 D C 0.289 176.577 176.300 -0.020 0.000 1.130 53 D CA -0.906 53.083 54.000 -0.018 0.000 1.031 53 D CB 0.948 41.812 40.800 0.107 0.000 1.451 53 D HN -0.140 nan 8.370 nan 0.000 0.505 54 R N -0.739 119.764 120.500 0.006 0.000 2.319 54 R HA 0.115 4.455 4.340 0.000 0.000 0.204 54 R C 0.279 176.587 176.300 0.013 0.000 0.954 54 R CA 0.250 56.350 56.100 0.001 0.000 1.066 54 R CB 0.210 30.512 30.300 0.003 0.000 0.991 54 R HN 0.374 nan 8.270 nan 0.000 0.486 55 E N -0.540 119.679 120.200 0.030 0.000 2.481 55 E HA 0.105 4.455 4.350 0.000 0.000 0.198 55 E C 0.910 177.527 176.600 0.029 0.000 1.027 55 E CA 0.282 56.709 56.400 0.045 0.000 0.900 55 E CB 1.060 30.817 29.700 0.095 0.000 0.993 55 E HN 0.413 nan 8.360 nan 0.000 0.482 56 G N 1.879 110.676 108.800 -0.004 0.000 2.143 56 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 56 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 56 G C 0.401 175.269 174.900 -0.052 0.000 0.991 56 G CA 0.592 45.675 45.100 -0.029 0.000 0.689 56 G HN 0.212 nan 8.290 nan 0.000 0.522 57 T N 0.720 115.232 114.554 -0.070 0.000 2.867 57 T HA 0.395 4.745 4.350 0.000 0.000 0.297 57 T C 0.284 174.838 174.700 -0.243 0.000 0.989 57 T CA 0.749 62.760 62.100 -0.149 0.000 1.159 57 T CB 1.595 70.287 68.868 -0.293 0.000 0.928 57 T HN 0.507 nan 8.240 nan 0.000 0.538 58 E N 2.915 122.992 120.200 -0.205 0.000 2.207 58 E HA 0.658 5.008 4.350 0.000 0.000 0.270 58 E C -0.453 175.986 176.600 -0.269 0.000 0.927 58 E CA -0.871 55.386 56.400 -0.238 0.000 0.799 58 E CB 0.916 30.511 29.700 -0.176 0.000 1.172 58 E HN 0.706 nan 8.360 nan 0.000 0.404 59 I N -0.734 119.630 120.570 -0.343 0.000 3.191 59 I HA 0.442 4.612 4.170 0.000 0.000 0.313 59 I C -0.991 174.907 176.117 -0.365 0.000 1.193 59 I CA -1.031 60.082 61.300 -0.311 0.000 0.968 59 I CB 2.277 40.026 38.000 -0.418 0.000 1.262 59 I HN 0.470 nan 8.210 nan 0.000 0.456 60 H N 2.699 121.712 119.070 -0.095 0.000 2.724 60 H HA 0.572 5.129 4.556 0.000 0.000 0.278 60 H C -0.267 174.972 175.328 -0.148 0.000 1.159 60 H CA -0.333 55.662 56.048 -0.088 0.000 1.254 60 H CB 1.358 31.102 29.762 -0.030 0.000 1.412 60 H HN 0.781 nan 8.280 nan 0.000 0.488 61 A N 4.387 127.152 122.820 -0.093 0.000 2.354 61 A HA 0.469 4.789 4.320 0.000 0.000 0.269 61 A C 0.299 177.805 177.584 -0.130 0.000 1.109 61 A CA -0.449 51.529 52.037 -0.099 0.000 0.800 61 A CB 0.423 19.371 19.000 -0.086 0.000 1.045 61 A HN 0.695 nan 8.150 nan 0.000 0.489 62 M N 2.762 122.250 119.600 -0.187 0.000 2.114 62 M HA 0.388 4.868 4.480 0.000 0.000 0.332 62 M C -0.004 176.128 176.300 -0.281 0.000 1.014 62 M CA -0.205 54.925 55.300 -0.282 0.000 0.956 62 M CB 1.834 34.194 32.600 -0.399 0.000 1.551 62 M HN 0.870 nan 8.290 nan 0.000 0.427 63 T N -0.504 113.870 114.554 -0.301 0.000 2.901 63 T HA 0.723 5.073 4.350 0.000 0.000 0.293 63 T C -0.933 173.575 174.700 -0.320 0.000 1.084 63 T CA -0.700 61.254 62.100 -0.244 0.000 1.008 63 T CB 1.380 70.205 68.868 -0.071 0.000 1.170 63 T HN 0.275 nan 8.240 nan 0.000 0.509 64 F N 2.020 121.979 119.950 0.015 0.000 2.404 64 F HA 0.494 5.021 4.527 0.000 0.000 0.354 64 F C 1.033 176.866 175.800 0.055 0.000 1.122 64 F CA -0.625 57.399 58.000 0.040 0.000 1.080 64 F CB 0.758 39.834 39.000 0.126 0.000 1.131 64 F HN 0.732 nan 8.300 nan 0.000 0.471 65 N N 2.079 120.901 118.700 0.204 0.000 2.782 65 N HA -0.192 4.548 4.740 0.000 0.000 0.251 65 N C 1.010 176.580 175.510 0.101 0.000 1.101 65 N CA 1.301 54.438 53.050 0.145 0.000 0.764 65 N CB -1.220 37.369 38.487 0.170 0.000 1.122 65 N HN 1.104 nan 8.380 nan 0.000 0.561 66 G N -1.847 106.991 108.800 0.063 0.000 2.153 66 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 66 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 66 G C 0.017 174.942 174.900 0.040 0.000 0.994 66 G CA 1.199 46.319 45.100 0.034 0.000 0.698 66 G HN 1.507 nan 8.290 nan 0.000 0.521 67 S N -1.965 113.776 115.700 0.068 0.000 2.595 67 S HA 0.820 5.290 4.470 0.000 0.000 0.281 67 S C -0.859 173.784 174.600 0.072 0.000 1.117 67 S CA -0.537 57.702 58.200 0.065 0.000 0.873 67 S CB 3.203 66.455 63.200 0.088 0.000 1.108 67 S HN 1.067 nan 8.310 nan 0.000 0.477 68 V N 3.108 123.051 119.914 0.048 0.000 2.409 68 V HA 0.541 4.661 4.120 0.000 0.000 0.290 68 V C -2.173 173.915 176.094 -0.009 0.000 1.017 68 V CA -1.665 60.662 62.300 0.045 0.000 0.841 68 V CB 1.595 33.468 31.823 0.083 0.000 1.003 68 V HN 0.877 nan 8.190 nan 0.000 0.426 69 P HA 0.252 nan 4.420 nan 0.000 0.279 69 P C 0.314 177.691 177.300 0.129 0.000 1.282 69 P CA -0.000 63.108 63.100 0.014 0.000 0.788 69 P CB 0.998 32.653 31.700 -0.076 0.000 1.139 70 G N -0.029 108.895 108.800 0.207 0.000 2.634 70 G HA2 0.346 4.306 3.960 0.000 0.000 0.255 70 G HA3 0.346 4.306 3.960 0.000 0.000 0.255 70 G C -2.283 172.801 174.900 0.305 0.000 1.205 70 G CA -1.118 44.173 45.100 0.319 0.000 0.884 70 G HN 0.429 nan 8.290 nan 0.000 0.549 71 P HA 0.137 nan 4.420 nan 0.000 0.272 71 P C -0.523 176.889 177.300 0.187 0.000 1.223 71 P CA -0.515 62.739 63.100 0.257 0.000 0.784 71 P CB 1.331 33.160 31.700 0.215 0.000 0.923 72 L N 3.069 124.348 121.223 0.093 0.000 2.319 72 L HA 0.307 4.647 4.340 0.000 0.000 0.280 72 L C 0.073 176.923 176.870 -0.033 0.000 1.099 72 L CA 0.059 54.811 54.840 -0.147 0.000 0.828 72 L CB -0.043 41.834 42.059 -0.304 0.000 1.150 72 L HN 0.302 nan 8.230 nan 0.000 0.442 73 M N 5.032 124.575 119.600 -0.096 0.000 2.300 73 M HA 0.517 4.997 4.480 0.000 0.000 0.348 73 M C -0.985 175.295 176.300 -0.033 0.000 1.151 73 M CA -0.591 54.598 55.300 -0.186 0.000 1.046 73 M CB 1.837 34.020 32.600 -0.695 0.000 1.647 73 M HN 0.307 nan 8.290 nan 0.000 0.451 74 V N 4.095 124.154 119.914 0.241 0.000 2.483 74 V HA 0.737 4.857 4.120 0.000 0.000 0.297 74 V C -0.408 175.801 176.094 0.192 0.000 1.027 74 V CA -0.684 61.620 62.300 0.007 0.000 0.855 74 V CB 1.705 33.218 31.823 -0.517 0.000 0.995 74 V HN 0.769 nan 8.190 nan 0.000 0.424 75 V N 1.159 121.108 119.914 0.057 0.000 3.165 75 V HA 0.693 4.813 4.120 0.000 0.000 0.309 75 V C -0.964 175.075 176.094 -0.092 0.000 1.267 75 V CA -0.857 61.487 62.300 0.074 0.000 1.067 75 V CB 2.496 34.390 31.823 0.119 0.000 1.082 75 V HN 0.776 nan 8.190 nan 0.000 0.451 76 H N 0.355 119.475 119.070 0.082 0.000 2.499 76 H HA 0.452 5.008 4.556 0.000 0.000 0.340 76 H C -0.326 175.030 175.328 0.046 0.000 1.148 76 H CA -0.215 55.873 56.048 0.068 0.000 1.215 76 H CB 2.083 31.878 29.762 0.056 0.000 1.529 76 H HN 0.973 nan 8.280 nan 0.000 0.510 77 E N 1.673 121.972 120.200 0.166 0.000 2.608 77 E HA -0.177 4.173 4.350 0.000 0.000 0.259 77 E C -0.259 176.379 176.600 0.063 0.000 0.951 77 E CA 0.628 57.087 56.400 0.100 0.000 0.945 77 E CB 0.011 29.776 29.700 0.109 0.000 0.916 77 E HN 0.812 nan 8.360 nan 0.000 0.477 78 N N 1.899 120.596 118.700 -0.005 0.000 2.979 78 N HA -0.166 4.574 4.740 0.000 0.000 0.234 78 N C -1.053 174.418 175.510 -0.065 0.000 0.938 78 N CA 0.746 53.762 53.050 -0.055 0.000 0.961 78 N CB -0.529 37.956 38.487 -0.002 0.000 1.089 78 N HN 0.532 nan 8.380 nan 0.000 0.576 79 D N -0.484 119.898 120.400 -0.030 0.000 2.383 79 D HA 0.254 4.894 4.640 0.000 0.000 0.248 79 D C -0.172 176.060 176.300 -0.113 0.000 1.170 79 D CA 0.368 54.381 54.000 0.022 0.000 0.977 79 D CB 0.406 41.239 40.800 0.056 0.000 1.120 79 D HN 0.031 nan 8.370 nan 0.000 0.481 80 Y N -0.427 119.797 120.300 -0.127 0.000 2.360 80 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 80 Y C 0.105 175.817 175.900 -0.313 0.000 1.039 80 Y CA -0.752 57.213 58.100 -0.223 0.000 1.109 80 Y CB 1.519 39.876 38.460 -0.172 0.000 1.201 80 Y HN -0.079 nan 8.280 nan 0.000 0.458 81 V N 3.401 123.020 119.914 -0.492 0.000 2.394 81 V HA 0.320 4.440 4.120 0.000 0.000 0.282 81 V C -0.416 175.403 176.094 -0.458 0.000 1.031 81 V CA -0.899 61.078 62.300 -0.539 0.000 0.881 81 V CB 1.371 32.562 31.823 -1.053 0.000 0.982 81 V HN 0.740 nan 8.190 nan 0.000 0.451 82 E N 4.282 124.367 120.200 -0.192 0.000 2.191 82 E HA 0.601 4.951 4.350 0.000 0.000 0.263 82 E C -1.652 174.929 176.600 -0.031 0.000 0.881 82 E CA -0.756 55.568 56.400 -0.126 0.000 0.757 82 E CB 1.850 31.490 29.700 -0.100 0.000 1.147 82 E HN 0.576 nan 8.360 nan 0.000 0.414 83 L N 4.453 125.661 121.223 -0.025 0.000 2.341 83 L HA 0.496 4.836 4.340 0.000 0.000 0.278 83 L C -1.082 175.818 176.870 0.050 0.000 1.005 83 L CA -0.486 54.383 54.840 0.049 0.000 0.818 83 L CB 1.544 43.629 42.059 0.043 0.000 1.259 83 L HN 0.553 nan 8.230 nan 0.000 0.418 84 R N 5.011 125.548 120.500 0.061 0.000 2.233 84 R HA 0.458 4.798 4.340 0.000 0.000 0.334 84 R C -1.512 174.833 176.300 0.075 0.000 1.037 84 R CA -0.754 55.379 56.100 0.055 0.000 0.920 84 R CB 0.703 31.026 30.300 0.038 0.000 1.137 84 R HN 0.698 nan 8.270 nan 0.000 0.492 85 L N 6.765 128.041 121.223 0.088 0.000 2.264 85 L HA 0.447 4.787 4.340 0.000 0.000 0.289 85 L C -0.914 176.019 176.870 0.107 0.000 1.044 85 L CA -0.156 54.754 54.840 0.115 0.000 0.807 85 L CB 1.123 43.270 42.059 0.146 0.000 1.192 85 L HN 0.569 nan 8.230 nan 0.000 0.425 86 I N 4.883 125.516 120.570 0.105 0.000 2.378 86 I HA 0.342 4.512 4.170 0.000 0.000 0.291 86 I C -0.302 175.867 176.117 0.087 0.000 0.992 86 I CA -0.545 60.806 61.300 0.086 0.000 1.154 86 I CB 1.515 39.556 38.000 0.069 0.000 1.315 86 I HN 0.550 nan 8.210 nan 0.000 0.448 87 N N 8.837 127.591 118.700 0.090 0.000 2.898 87 N HA 0.329 5.069 4.740 0.000 0.000 0.245 87 N C -2.603 172.954 175.510 0.078 0.000 1.185 87 N CA -2.231 50.878 53.050 0.099 0.000 0.879 87 N CB 0.988 39.568 38.487 0.155 0.000 1.157 87 N HN 0.221 nan 8.380 nan 0.000 0.503 88 P HA 0.031 nan 4.420 nan 0.000 0.267 88 P C -0.075 177.253 177.300 0.048 0.000 1.201 88 P CA 0.024 63.152 63.100 0.047 0.000 0.775 88 P CB 0.870 32.592 31.700 0.038 0.000 0.854 89 D N -0.541 119.883 120.400 0.039 0.000 2.392 89 D HA -0.131 4.509 4.640 0.000 0.000 0.228 89 D C 1.286 177.606 176.300 0.033 0.000 1.003 89 D CA 1.053 55.074 54.000 0.036 0.000 0.917 89 D CB -1.032 39.785 40.800 0.029 0.000 0.890 89 D HN 0.390 nan 8.370 nan 0.000 0.532 90 T N -3.846 110.728 114.554 0.033 0.000 3.160 90 T HA -0.002 4.348 4.350 0.000 0.000 0.257 90 T C 0.739 175.459 174.700 0.033 0.000 1.147 90 T CA -0.338 61.780 62.100 0.030 0.000 1.064 90 T CB -0.239 68.644 68.868 0.026 0.000 0.949 90 T HN -0.039 nan 8.240 nan 0.000 0.526 91 N N 1.640 120.366 118.700 0.043 0.000 2.478 91 N HA 0.373 5.113 4.740 0.000 0.000 0.275 91 N C 1.119 176.658 175.510 0.049 0.000 1.221 91 N CA 0.196 53.279 53.050 0.056 0.000 0.979 91 N CB 1.649 40.196 38.487 0.099 0.000 1.202 91 N HN 0.429 nan 8.380 nan 0.000 0.564 92 T N -3.276 111.305 114.554 0.044 0.000 2.975 92 T HA 0.366 4.716 4.350 0.000 0.000 0.261 92 T C 0.575 175.277 174.700 0.004 0.000 0.984 92 T CA -0.032 62.081 62.100 0.022 0.000 0.911 92 T CB 0.033 68.909 68.868 0.014 0.000 1.127 92 T HN 0.191 nan 8.240 nan 0.000 0.514 93 L N 2.007 123.221 121.223 -0.016 0.000 2.313 93 L HA 0.733 5.073 4.340 0.000 0.000 0.268 93 L C -0.456 176.239 176.870 -0.291 0.000 1.010 93 L CA -1.777 52.987 54.840 -0.126 0.000 0.814 93 L CB 1.717 43.667 42.059 -0.182 0.000 1.304 93 L HN 0.151 nan 8.230 nan 0.000 0.441 94 L N -0.957 120.094 121.223 -0.287 0.000 2.379 94 L HA 0.579 4.919 4.340 0.000 0.000 0.269 94 L C -0.628 175.946 176.870 -0.493 0.000 1.084 94 L CA 0.307 54.995 54.840 -0.253 0.000 0.802 94 L CB 0.850 42.850 42.059 -0.099 0.000 1.175 94 L HN 0.382 nan 8.230 nan 0.000 0.448 95 H N 1.840 120.948 119.070 0.064 0.000 2.865 95 H HA 0.503 5.059 4.556 0.000 0.000 0.372 95 H C -1.145 174.217 175.328 0.057 0.000 1.173 95 H CA -0.707 55.375 56.048 0.057 0.000 1.147 95 H CB 2.084 31.890 29.762 0.074 0.000 1.805 95 H HN 0.782 nan 8.280 nan 0.000 0.553 96 N N 1.346 120.159 118.700 0.188 0.000 2.599 96 N HA 0.172 4.912 4.740 0.000 0.000 0.283 96 N C -1.401 174.212 175.510 0.171 0.000 1.160 96 N CA -0.351 52.786 53.050 0.146 0.000 0.869 96 N CB 1.202 39.734 38.487 0.075 0.000 1.448 96 N HN 0.581 nan 8.380 nan 0.000 0.535 97 I N 1.599 122.284 120.570 0.193 0.000 2.634 97 I HA 0.245 4.415 4.170 0.000 0.000 0.284 97 I C -0.586 175.552 176.117 0.035 0.000 1.124 97 I CA 0.135 61.513 61.300 0.130 0.000 1.417 97 I CB 0.541 38.581 38.000 0.066 0.000 1.396 97 I HN 0.535 nan 8.210 nan 0.000 0.571 98 D N 6.896 127.214 120.400 -0.137 0.000 2.649 98 D HA 0.317 4.957 4.640 0.000 0.000 0.249 98 D C -1.626 174.461 176.300 -0.356 0.000 1.112 98 D CA -0.283 53.617 54.000 -0.167 0.000 0.850 98 D CB 1.299 41.965 40.800 -0.223 0.000 1.399 98 D HN 0.203 nan 8.370 nan 0.000 0.503 99 F N 2.265 122.087 119.950 -0.213 0.000 2.449 99 F HA 0.307 4.834 4.527 0.000 0.000 0.342 99 F C 1.669 177.371 175.800 -0.164 0.000 1.127 99 F CA -0.599 57.253 58.000 -0.246 0.000 0.975 99 F CB 1.664 40.380 39.000 -0.474 0.000 1.146 99 F HN 0.491 nan 8.300 nan 0.000 0.444 100 H N 1.705 120.764 119.070 -0.018 0.000 2.524 100 H HA -0.031 4.525 4.556 -0.000 0.000 0.282 100 H C 1.784 177.023 175.328 -0.148 0.000 1.016 100 H CA 0.632 56.696 56.048 0.027 0.000 1.270 100 H CB 0.530 30.423 29.762 0.219 0.000 1.394 100 H HN 0.749 nan 8.280 nan 0.000 0.568 101 A N 1.237 123.880 122.820 -0.296 0.000 2.016 101 A HA 0.240 4.560 4.320 0.000 0.000 0.217 101 A C 1.483 178.640 177.584 -0.712 0.000 1.162 101 A CA 0.505 51.974 52.037 -0.947 0.000 0.662 101 A CB -0.086 18.510 19.000 -0.674 0.000 0.812 101 A HN 0.308 nan 8.150 nan 0.000 0.450 102 A N -0.516 121.763 122.820 -0.902 0.000 2.322 102 A HA 0.548 4.868 4.320 0.000 0.000 0.269 102 A C 0.218 177.564 177.584 -0.396 0.000 1.094 102 A CA 0.058 51.520 52.037 -0.959 0.000 0.807 102 A CB 0.101 18.206 19.000 -1.492 0.000 1.047 102 A HN 0.196 nan 8.150 nan 0.000 0.487 103 T N 0.734 115.147 114.554 -0.236 0.000 2.859 103 T HA 0.647 4.997 4.350 0.000 0.000 0.281 103 T C 0.485 175.137 174.700 -0.081 0.000 1.005 103 T CA 0.892 62.919 62.100 -0.121 0.000 1.025 103 T CB 1.136 69.960 68.868 -0.072 0.000 0.977 103 T HN 2.205 nan 8.240 nan 0.000 0.458 104 G N 1.384 110.152 108.800 -0.054 0.000 2.829 104 G HA2 0.112 4.072 3.960 0.000 0.000 0.628 104 G HA3 0.112 4.072 3.960 0.000 0.000 0.628 104 G C 0.181 175.064 174.900 -0.028 0.000 1.412 104 G CA -0.427 44.656 45.100 -0.028 0.000 0.864 104 G HN 1.183 nan 8.290 nan 0.000 0.544 105 A N 0.309 123.126 122.820 -0.006 0.000 3.117 105 A HA 0.624 4.944 4.320 0.000 0.000 0.255 105 A C 1.957 179.552 177.584 0.018 0.000 1.583 105 A CA 0.959 52.999 52.037 0.005 0.000 1.234 105 A CB -0.857 18.151 19.000 0.014 0.000 1.076 105 A HN 1.726 nan 8.150 nan 0.000 0.653 106 L N -0.311 120.920 121.223 0.014 0.000 3.404 106 L HA -0.374 3.966 4.340 0.000 0.000 0.153 106 L C 1.818 178.719 176.870 0.051 0.000 4.345 106 L CA 1.866 56.733 54.840 0.046 0.000 0.631 106 L CB -1.487 40.612 42.059 0.067 0.000 3.469 106 L HN 0.605 nan 8.230 nan 0.000 0.549 107 G N -0.574 108.256 108.800 0.051 0.000 2.563 107 G HA2 0.356 4.316 3.960 0.000 0.000 0.295 107 G HA3 0.356 4.316 3.960 0.000 0.000 0.295 107 G C 0.792 175.713 174.900 0.035 0.000 0.874 107 G CA 0.398 45.525 45.100 0.046 0.000 1.642 107 G HN 0.599 nan 8.290 nan 0.000 0.483 108 G N 2.247 111.067 108.800 0.032 0.000 2.557 108 G HA2 0.143 4.103 3.960 0.000 0.000 0.213 108 G HA3 0.143 4.103 3.960 0.000 0.000 0.213 108 G C 1.665 176.579 174.900 0.022 0.000 1.221 108 G CA 0.847 45.962 45.100 0.026 0.000 0.832 108 G HN 0.682 nan 8.290 nan 0.000 0.556 109 G N 0.307 109.120 108.800 0.022 0.000 2.448 109 G HA2 0.390 4.350 3.960 0.000 0.000 0.218 109 G HA3 0.390 4.350 3.960 0.000 0.000 0.218 109 G C 0.567 175.478 174.900 0.019 0.000 1.135 109 G CA 1.402 46.513 45.100 0.018 0.000 0.784 109 G HN 0.853 nan 8.290 nan 0.000 0.543 110 A N -0.685 122.148 122.820 0.023 0.000 2.469 110 A HA 0.700 5.020 4.320 0.000 0.000 0.299 110 A C -1.044 176.557 177.584 0.029 0.000 1.098 110 A CA -0.587 51.465 52.037 0.024 0.000 0.737 110 A CB 1.592 20.607 19.000 0.024 0.000 1.312 110 A HN 0.079 nan 8.150 nan 0.000 0.414 111 L N 1.116 122.356 121.223 0.029 0.000 2.395 111 L HA 0.434 4.774 4.340 0.000 0.000 0.269 111 L C 1.428 178.323 176.870 0.043 0.000 1.133 111 L CA 0.998 55.858 54.840 0.033 0.000 0.812 111 L CB 1.463 43.539 42.059 0.028 0.000 1.125 111 L HN 0.991 nan 8.230 nan 0.000 0.452 112 T N -0.891 113.694 114.554 0.052 0.000 3.069 112 T HA 0.178 4.528 4.350 0.000 0.000 0.252 112 T C 0.666 175.411 174.700 0.075 0.000 1.053 112 T CA -0.274 61.866 62.100 0.067 0.000 0.964 112 T CB 0.078 68.995 68.868 0.081 0.000 1.005 112 T HN 0.572 nan 8.240 nan 0.000 0.532 113 Q N 1.826 121.662 119.800 0.060 0.000 2.395 113 Q HA 0.407 4.747 4.340 0.000 0.000 0.271 113 Q C -0.386 175.653 176.000 0.065 0.000 1.026 113 Q CA -0.276 55.562 55.803 0.059 0.000 0.900 113 Q CB 1.280 30.037 28.738 0.033 0.000 1.266 113 Q HN 0.460 nan 8.270 nan 0.000 0.430 114 V N -0.374 119.588 119.914 0.080 0.000 2.488 114 V HA 0.421 4.541 4.120 0.000 0.000 0.293 114 V C -0.839 175.300 176.094 0.074 0.000 1.027 114 V CA -1.177 61.173 62.300 0.083 0.000 0.862 114 V CB 1.407 33.297 31.823 0.112 0.000 1.008 114 V HN 0.627 nan 8.190 nan 0.000 0.428 115 N N 4.633 123.361 118.700 0.047 0.000 2.381 115 N HA 0.528 5.268 4.740 0.000 0.000 0.254 115 N C -2.838 172.704 175.510 0.053 0.000 1.264 115 N CA -1.418 51.651 53.050 0.031 0.000 0.942 115 N CB 0.262 38.760 38.487 0.018 0.000 1.190 115 N HN 0.475 nan 8.380 nan 0.000 0.495 116 P HA 0.089 nan 4.420 nan 0.000 0.263 116 P C 0.418 177.746 177.300 0.046 0.000 1.195 116 P CA 0.824 63.959 63.100 0.058 0.000 0.762 116 P CB 0.341 32.068 31.700 0.044 0.000 0.799 117 G N 1.827 110.657 108.800 0.050 0.000 2.159 117 G HA2 -0.176 3.784 3.960 0.000 0.000 0.227 117 G HA3 -0.176 3.784 3.960 0.000 0.000 0.227 117 G C -0.214 174.710 174.900 0.041 0.000 0.986 117 G CA -0.356 44.768 45.100 0.040 0.000 0.651 117 G HN 0.548 nan 8.290 nan 0.000 0.523 118 E N -0.033 120.197 120.200 0.050 0.000 2.359 118 E HA 0.641 4.991 4.350 0.000 0.000 0.266 118 E C -0.182 176.454 176.600 0.059 0.000 0.920 118 E CA -0.794 55.635 56.400 0.049 0.000 0.788 118 E CB 1.690 31.418 29.700 0.047 0.000 1.279 118 E HN 0.562 nan 8.360 nan 0.000 0.438 119 E N -0.011 120.221 120.200 0.054 0.000 2.433 119 E HA 0.692 5.042 4.350 0.000 0.000 0.273 119 E C -1.184 175.450 176.600 0.058 0.000 0.950 119 E CA -0.837 55.599 56.400 0.061 0.000 0.796 119 E CB 2.498 32.229 29.700 0.052 0.000 1.330 119 E HN 0.329 nan 8.360 nan 0.000 0.455 120 T N -0.127 114.466 114.554 0.064 0.000 2.889 120 T HA 0.420 4.770 4.350 0.000 0.000 0.315 120 T C -1.442 173.292 174.700 0.058 0.000 1.291 120 T CA -0.466 61.669 62.100 0.059 0.000 1.028 120 T CB 2.012 70.921 68.868 0.069 0.000 1.235 120 T HN 0.479 nan 8.240 nan 0.000 0.491 121 T N 3.431 118.012 114.554 0.045 0.000 2.797 121 T HA 0.704 5.054 4.350 0.000 0.000 0.279 121 T C -1.115 173.610 174.700 0.041 0.000 0.991 121 T CA -0.466 61.655 62.100 0.036 0.000 0.979 121 T CB 1.100 69.978 68.868 0.016 0.000 0.943 121 T HN 0.448 nan 8.240 nan 0.000 0.444 122 L N 3.237 124.484 121.223 0.041 0.000 2.362 122 L HA 0.770 5.110 4.340 0.000 0.000 0.271 122 L C -0.409 176.464 176.870 0.004 0.000 1.002 122 L CA -0.556 54.315 54.840 0.051 0.000 0.818 122 L CB 1.620 43.736 42.059 0.095 0.000 1.298 122 L HN 0.600 nan 8.230 nan 0.000 0.420 123 R N 3.917 124.435 120.500 0.030 0.000 2.548 123 R HA 0.669 5.009 4.340 0.000 0.000 0.280 123 R C -1.953 174.398 176.300 0.085 0.000 1.061 123 R CA -0.494 55.591 56.100 -0.024 0.000 0.915 123 R CB 1.370 31.664 30.300 -0.010 0.000 1.210 123 R HN 0.580 nan 8.270 nan 0.000 0.442 124 F N 0.485 120.394 119.950 -0.068 0.000 2.686 124 F HA 0.516 5.044 4.527 0.000 0.000 0.311 124 F C -1.580 174.095 175.800 -0.207 0.000 1.128 124 F CA -1.222 56.715 58.000 -0.105 0.000 0.946 124 F CB 1.323 40.211 39.000 -0.187 0.000 1.336 124 F HN 0.302 nan 8.300 nan 0.000 0.457 125 K N 1.842 122.160 120.400 -0.137 0.000 2.227 125 K HA 0.726 5.046 4.320 0.000 0.000 0.280 125 K C -0.517 175.993 176.600 -0.149 0.000 1.041 125 K CA -0.603 55.344 56.287 -0.567 0.000 0.905 125 K CB 1.371 33.428 32.500 -0.738 0.000 1.068 125 K HN 0.954 nan 8.250 nan 0.000 0.470 126 A N 3.909 126.603 122.820 -0.209 0.000 2.915 126 A HA 0.069 4.389 4.320 0.000 0.000 0.292 126 A C 1.031 178.568 177.584 -0.079 0.000 1.632 126 A CA -0.248 51.758 52.037 -0.051 0.000 1.337 126 A CB -0.659 18.312 19.000 -0.049 0.000 1.111 126 A HN 0.931 nan 8.150 nan 0.000 0.569 127 T N -1.108 113.398 114.554 -0.080 0.000 3.055 127 T HA 0.093 4.443 4.350 0.000 0.000 0.265 127 T C 0.609 175.308 174.700 -0.002 0.000 1.111 127 T CA 0.816 62.885 62.100 -0.052 0.000 1.118 127 T CB -0.212 68.624 68.868 -0.053 0.000 0.909 127 T HN 0.509 nan 8.240 nan 0.000 0.501 128 K N 2.672 123.074 120.400 0.002 0.000 2.376 128 K HA 0.464 4.784 4.320 0.000 0.000 0.257 128 K C -2.965 173.770 176.600 0.226 0.000 0.939 128 K CA -2.504 53.850 56.287 0.112 0.000 0.809 128 K CB 2.195 34.797 32.500 0.169 0.000 1.121 128 K HN 0.096 nan 8.250 nan 0.000 0.425 129 P HA 0.284 nan 4.420 nan 0.000 0.279 129 P C -0.117 177.260 177.300 0.128 0.000 1.239 129 P CA 0.065 63.317 63.100 0.253 0.000 0.789 129 P CB 1.491 33.336 31.700 0.240 0.000 0.933 130 G N 0.704 109.490 108.800 -0.024 0.000 2.357 130 G HA2 0.270 4.230 3.960 0.000 0.000 0.289 130 G HA3 0.270 4.230 3.960 0.000 0.000 0.289 130 G C -1.209 173.345 174.900 -0.577 0.000 1.302 130 G CA -0.274 44.231 45.100 -0.992 0.000 0.936 130 G HN 0.532 nan 8.290 nan 0.000 0.513 131 V N -2.101 117.331 119.914 -0.803 0.000 2.435 131 V HA 0.919 5.039 4.120 0.000 0.000 0.290 131 V C -0.553 175.229 176.094 -0.520 0.000 1.030 131 V CA -1.040 61.044 62.300 -0.359 0.000 0.881 131 V CB 0.927 32.617 31.823 -0.222 0.000 0.983 131 V HN 0.807 nan 8.190 nan 0.000 0.445 132 F N 2.048 121.963 119.950 -0.058 0.000 2.577 132 F HA 0.745 5.272 4.527 -0.000 0.000 0.318 132 F C 0.155 175.925 175.800 -0.050 0.000 1.065 132 F CA -1.081 56.922 58.000 0.004 0.000 0.929 132 F CB 2.197 41.240 39.000 0.071 0.000 1.237 132 F HN 0.386 nan 8.300 nan 0.000 0.468 133 V N 2.253 122.219 119.914 0.086 0.000 2.607 133 V HA 0.297 4.418 4.120 0.000 0.000 0.289 133 V C -0.958 174.916 176.094 -0.367 0.000 1.053 133 V CA -0.559 61.632 62.300 -0.183 0.000 0.996 133 V CB 1.029 32.729 31.823 -0.204 0.000 0.995 133 V HN 0.631 nan 8.190 nan 0.000 0.476 134 Y N 3.131 123.187 120.300 -0.406 0.000 2.477 134 Y HA 0.892 5.442 4.550 -0.000 0.000 0.347 134 Y C -0.646 174.986 175.900 -0.446 0.000 0.981 134 Y CA -1.512 56.163 58.100 -0.708 0.000 1.033 134 Y CB 1.327 39.099 38.460 -1.146 0.000 1.245 134 Y HN 0.876 nan 8.280 nan 0.000 0.455 135 H N 0.141 119.153 119.070 -0.097 0.000 2.981 135 H HA 0.531 5.087 4.556 -0.000 0.000 0.327 135 H C -1.463 173.986 175.328 0.202 0.000 1.342 135 H CA -1.541 54.566 56.048 0.098 0.000 1.123 135 H CB 0.682 30.447 29.762 0.006 0.000 1.851 135 H HN 1.051 nan 8.280 nan 0.000 0.531 136 C N 0.924 120.536 119.300 0.520 0.000 2.652 136 C HA 0.692 5.152 4.460 0.000 0.000 0.412 136 C C 0.951 176.157 174.990 0.359 0.000 1.294 136 C CA 0.817 60.068 59.018 0.389 0.000 2.127 136 C CB -0.749 27.180 27.740 0.315 0.000 2.691 136 C HN 0.883 nan 8.230 nan 0.000 0.615 137 A N 5.911 128.848 122.820 0.195 0.000 3.415 137 A HA 0.411 4.731 4.320 0.000 0.000 0.244 137 A C -2.466 175.142 177.584 0.041 0.000 0.988 137 A CA -0.563 51.567 52.037 0.155 0.000 0.991 137 A CB 0.085 19.187 19.000 0.171 0.000 1.240 137 A HN 0.776 nan 8.150 nan 0.000 0.541 138 P HA 0.168 nan 4.420 nan 0.000 0.276 138 P C -0.168 177.099 177.300 -0.055 0.000 1.230 138 P CA 0.169 63.193 63.100 -0.127 0.000 0.776 138 P CB 0.880 32.351 31.700 -0.383 0.000 0.888 139 E N 2.585 122.770 120.200 -0.024 0.000 2.752 139 E HA 0.163 4.513 4.350 0.000 0.000 0.241 139 E C 1.331 177.935 176.600 0.005 0.000 1.016 139 E CA 1.376 57.776 56.400 0.000 0.000 0.952 139 E CB -1.211 28.489 29.700 -0.001 0.000 0.921 139 E HN 0.787 nan 8.360 nan 0.000 0.515 140 G N 4.327 113.145 108.800 0.029 0.000 2.159 140 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 140 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 140 G C 0.510 175.474 174.900 0.106 0.000 0.977 140 G CA 0.536 45.666 45.100 0.049 0.000 0.652 140 G HN 0.563 nan 8.290 nan 0.000 0.531 141 M N -0.269 119.410 119.600 0.131 0.000 2.621 141 M HA 0.227 4.707 4.480 0.000 0.000 0.421 141 M C 1.841 178.312 176.300 0.285 0.000 1.180 141 M CA -0.121 55.363 55.300 0.307 0.000 0.875 141 M CB 0.851 33.713 32.600 0.436 0.000 1.572 141 M HN -0.006 nan 8.290 nan 0.000 0.541 142 V N 2.356 122.356 119.914 0.145 0.000 2.218 142 V HA -0.243 3.877 4.120 0.000 0.000 0.251 142 V C -0.260 175.935 176.094 0.169 0.000 1.057 142 V CA 2.608 64.982 62.300 0.124 0.000 1.022 142 V CB -1.886 29.995 31.823 0.097 0.000 0.645 142 V HN 0.337 nan 8.190 nan 0.000 0.451 143 P HA -0.233 nan 4.420 nan 0.000 0.217 143 P C 1.466 178.895 177.300 0.215 0.000 1.148 143 P CA 2.220 65.386 63.100 0.110 0.000 0.828 143 P CB -0.223 31.502 31.700 0.040 0.000 0.783 144 W N 1.284 122.650 121.300 0.109 0.000 2.355 144 W HA -0.144 4.517 4.660 0.002 0.000 0.309 144 W C 2.560 179.189 176.519 0.183 0.000 1.206 144 W CA 1.535 58.961 57.345 0.134 0.000 1.284 144 W CB -1.381 28.220 29.460 0.235 0.000 1.145 144 W HN 0.079 nan 8.180 nan 0.000 0.502 145 H N -1.179 117.910 119.070 0.032 0.000 2.326 145 H HA -0.146 4.409 4.556 -0.000 0.000 0.301 145 H C 2.194 177.494 175.328 -0.048 0.000 1.081 145 H CA 2.027 58.000 56.048 -0.126 0.000 1.334 145 H CB -0.529 29.228 29.762 -0.009 0.000 1.385 145 H HN -0.025 nan 8.280 nan 0.000 0.504 146 V N 1.034 121.040 119.914 0.152 0.000 2.332 146 V HA -0.230 3.890 4.120 0.000 0.000 0.248 146 V C 2.639 178.757 176.094 0.040 0.000 1.055 146 V CA 2.254 64.594 62.300 0.067 0.000 1.038 146 V CB -0.763 31.044 31.823 -0.027 0.000 0.651 146 V HN 0.631 nan 8.190 nan 0.000 0.450 147 T N -3.601 110.999 114.554 0.078 0.000 3.160 147 T HA 0.011 4.361 4.350 0.000 0.000 0.257 147 T C 1.394 176.214 174.700 0.200 0.000 1.147 147 T CA 0.986 63.163 62.100 0.129 0.000 1.064 147 T CB 0.007 69.010 68.868 0.225 0.000 0.949 147 T HN 0.323 nan 8.240 nan 0.000 0.526 148 S N 0.229 115.993 115.700 0.106 0.000 2.572 148 S HA 0.516 4.986 4.470 0.000 0.000 0.228 148 S C 1.685 176.372 174.600 0.144 0.000 0.963 148 S CA 0.061 58.329 58.200 0.113 0.000 0.939 148 S CB 0.056 63.122 63.200 -0.224 0.000 0.804 148 S HN 0.904 nan 8.310 nan 0.000 0.480 149 G N 1.571 110.429 108.800 0.098 0.000 2.213 149 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 149 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 149 G C 0.290 175.202 174.900 0.020 0.000 0.992 149 G CA -0.304 44.829 45.100 0.056 0.000 0.632 149 G HN 0.449 nan 8.290 nan 0.000 0.511 150 M N 2.131 121.721 119.600 -0.017 0.000 3.445 150 M HA 0.299 4.779 4.480 0.000 0.000 0.224 150 M C 0.443 176.913 176.300 0.283 0.000 1.551 150 M CA 0.647 55.936 55.300 -0.019 0.000 1.671 150 M CB -0.826 31.667 32.600 -0.179 0.000 1.159 150 M HN 0.634 nan 8.290 nan 0.000 0.547 151 N N -0.131 118.749 118.700 0.300 0.000 2.859 151 N HA 0.835 5.575 4.740 0.000 0.000 0.250 151 N C -0.850 174.585 175.510 -0.125 0.000 1.341 151 N CA -0.847 52.290 53.050 0.145 0.000 0.881 151 N CB 1.311 39.834 38.487 0.060 0.000 1.516 151 N HN 0.200 nan 8.380 nan 0.000 0.503 152 G N -0.809 107.551 108.800 -0.734 0.000 2.677 152 G HA2 0.905 4.865 3.960 0.000 0.000 0.283 152 G HA3 0.905 4.865 3.960 0.000 0.000 0.283 152 G C -1.783 172.558 174.900 -0.931 0.000 1.221 152 G CA -0.260 44.343 45.100 -0.828 0.000 0.851 152 G HN 1.116 nan 8.290 nan 0.000 0.504 153 A N -1.086 121.241 122.820 -0.821 0.000 2.609 153 A HA 0.807 5.128 4.320 0.000 0.000 0.291 153 A C -1.792 175.707 177.584 -0.142 0.000 1.096 153 A CA -0.429 51.341 52.037 -0.444 0.000 0.684 153 A CB 1.575 20.291 19.000 -0.474 0.000 1.282 153 A HN 1.621 nan 8.150 nan 0.000 0.412 154 I N 0.829 121.423 120.570 0.040 0.000 2.569 154 I HA 0.617 4.787 4.170 0.000 0.000 0.290 154 I C -1.017 175.163 176.117 0.105 0.000 1.088 154 I CA -0.822 60.540 61.300 0.104 0.000 1.047 154 I CB 1.621 39.788 38.000 0.279 0.000 1.237 154 I HN 0.877 nan 8.210 nan 0.000 0.421 155 M N 8.262 127.873 119.600 0.018 0.000 2.180 155 M HA 0.492 4.972 4.480 0.000 0.000 0.350 155 M C -1.733 174.622 176.300 0.092 0.000 1.125 155 M CA -0.533 54.801 55.300 0.056 0.000 1.031 155 M CB 1.368 33.955 32.600 -0.021 0.000 1.623 155 M HN 0.427 nan 8.290 nan 0.000 0.451 156 V N 7.187 127.217 119.914 0.194 0.000 2.275 156 V HA 0.317 4.437 4.120 0.000 0.000 0.272 156 V C -0.017 176.195 176.094 0.196 0.000 1.028 156 V CA -0.616 61.781 62.300 0.163 0.000 0.810 156 V CB 0.668 32.617 31.823 0.210 0.000 1.043 156 V HN 0.842 nan 8.190 nan 0.000 0.453 157 L N 6.668 127.917 121.223 0.042 0.000 2.426 157 L HA 0.313 4.653 4.340 0.000 0.000 0.271 157 L C -2.075 174.851 176.870 0.093 0.000 1.169 157 L CA -1.445 53.401 54.840 0.010 0.000 0.836 157 L CB 1.115 43.053 42.059 -0.201 0.000 1.112 157 L HN 0.350 nan 8.230 nan 0.000 0.465 158 P HA 0.097 nan 4.420 nan 0.000 0.269 158 P C 0.024 177.430 177.300 0.176 0.000 1.215 158 P CA -0.210 62.954 63.100 0.106 0.000 0.780 158 P CB 0.522 32.238 31.700 0.026 0.000 0.898 159 R N 1.026 121.619 120.500 0.155 0.000 2.152 159 R HA -0.142 4.198 4.340 0.000 0.000 0.232 159 R C 0.700 177.023 176.300 0.038 0.000 1.117 159 R CA 1.371 57.541 56.100 0.116 0.000 0.981 159 R CB -0.342 29.979 30.300 0.034 0.000 0.870 159 R HN 0.510 nan 8.270 nan 0.000 0.451 160 D N -0.382 120.036 120.400 0.030 0.000 2.388 160 D HA 0.160 4.800 4.640 0.000 0.000 0.221 160 D C 0.182 176.473 176.300 -0.015 0.000 1.133 160 D CA 0.505 54.502 54.000 -0.005 0.000 0.831 160 D CB 0.403 41.195 40.800 -0.012 0.000 0.962 160 D HN 0.326 nan 8.370 nan 0.000 0.502 161 G N -0.025 108.780 108.800 0.009 0.000 2.828 161 G HA2 -0.238 3.722 3.960 0.000 0.000 0.463 161 G HA3 -0.238 3.722 3.960 0.000 0.000 0.463 161 G C -0.307 174.514 174.900 -0.132 0.000 1.394 161 G CA -0.480 44.591 45.100 -0.049 0.000 0.862 161 G HN 0.247 nan 8.290 nan 0.000 0.540 162 L N 0.297 121.397 121.223 -0.205 0.000 2.452 162 L HA 0.519 4.859 4.340 0.000 0.000 0.267 162 L C 0.640 177.414 176.870 -0.159 0.000 1.188 162 L CA -0.292 54.374 54.840 -0.290 0.000 0.821 162 L CB 0.532 42.389 42.059 -0.336 0.000 1.102 162 L HN 0.459 nan 8.230 nan 0.000 0.470 163 K N 0.843 121.193 120.400 -0.083 0.000 2.426 163 K HA 0.356 4.676 4.320 0.000 0.000 0.251 163 K C -0.987 175.581 176.600 -0.053 0.000 0.941 163 K CA -0.826 55.420 56.287 -0.068 0.000 0.808 163 K CB 2.063 34.551 32.500 -0.019 0.000 1.265 163 K HN 0.576 nan 8.250 nan 0.000 0.432 164 D N -0.012 120.258 120.400 -0.216 0.000 2.425 164 D HA -0.031 4.609 4.640 0.000 0.000 0.274 164 D C 1.016 177.255 176.300 -0.102 0.000 1.242 164 D CA -0.176 53.628 54.000 -0.326 0.000 1.060 164 D CB 0.344 40.831 40.800 -0.521 0.000 1.112 164 D HN 0.499 nan 8.370 nan 0.000 0.561 165 E N -0.003 120.165 120.200 -0.052 0.000 2.347 165 E HA -0.200 4.150 4.350 0.000 0.000 0.196 165 E C 0.756 177.352 176.600 -0.006 0.000 1.008 165 E CA 0.961 57.356 56.400 -0.009 0.000 0.852 165 E CB -0.281 29.421 29.700 0.003 0.000 0.783 165 E HN 0.509 nan 8.360 nan 0.000 0.505 166 K N 0.042 120.431 120.400 -0.019 0.000 2.410 166 K HA 0.201 4.521 4.320 0.000 0.000 0.200 166 K C 0.787 177.374 176.600 -0.022 0.000 1.023 166 K CA 0.375 56.653 56.287 -0.016 0.000 1.149 166 K CB 0.442 32.932 32.500 -0.016 0.000 0.859 166 K HN 0.295 nan 8.250 nan 0.000 0.514 167 G N 1.211 109.996 108.800 -0.025 0.000 2.162 167 G HA2 -0.244 3.717 3.960 0.000 0.000 0.260 167 G HA3 -0.244 3.717 3.960 0.000 0.000 0.260 167 G C -0.058 174.815 174.900 -0.044 0.000 0.976 167 G CA 0.038 45.124 45.100 -0.022 0.000 0.655 167 G HN 0.207 nan 8.290 nan 0.000 0.533 168 Q N 0.708 120.466 119.800 -0.070 0.000 2.260 168 Q HA 0.433 4.773 4.340 0.000 0.000 0.242 168 Q C -2.083 173.842 176.000 -0.124 0.000 0.932 168 Q CA -1.959 53.793 55.803 -0.085 0.000 0.891 168 Q CB 1.293 29.980 28.738 -0.086 0.000 1.222 168 Q HN 0.335 nan 8.270 nan 0.000 0.453 169 P HA 0.131 nan 4.420 nan 0.000 0.271 169 P C -0.671 176.512 177.300 -0.195 0.000 1.218 169 P CA 0.087 63.109 63.100 -0.131 0.000 0.780 169 P CB 0.730 32.374 31.700 -0.093 0.000 0.901 170 L N 2.335 123.422 121.223 -0.226 0.000 2.372 170 L HA 0.384 4.724 4.340 0.000 0.000 0.274 170 L C 0.036 176.855 176.870 -0.086 0.000 0.988 170 L CA -0.202 54.440 54.840 -0.330 0.000 0.833 170 L CB 2.051 43.731 42.059 -0.632 0.000 1.236 170 L HN 0.297 nan 8.230 nan 0.000 0.410 171 T N 1.736 116.326 114.554 0.061 0.000 2.824 171 T HA 0.508 4.858 4.350 0.000 0.000 0.282 171 T C -0.842 174.012 174.700 0.256 0.000 0.993 171 T CA -0.447 61.680 62.100 0.045 0.000 0.967 171 T CB 0.989 69.828 68.868 -0.048 0.000 0.960 171 T HN 0.314 nan 8.240 nan 0.000 0.441 172 Y N 0.324 120.749 120.300 0.207 0.000 2.387 172 Y HA 0.607 5.157 4.550 0.000 0.000 0.330 172 Y C 0.496 176.386 175.900 -0.018 0.000 1.133 172 Y CA -1.377 56.752 58.100 0.049 0.000 1.152 172 Y CB 0.719 39.161 38.460 -0.030 0.000 1.215 172 Y HN 0.438 nan 8.280 nan 0.000 0.466 173 D N 1.130 121.608 120.400 0.130 0.000 2.277 173 D HA 0.065 4.705 4.640 0.000 0.000 0.209 173 D C -0.120 176.234 176.300 0.091 0.000 0.970 173 D CA 0.943 54.983 54.000 0.067 0.000 0.874 173 D CB 0.480 41.302 40.800 0.037 0.000 0.982 173 D HN 0.540 nan 8.370 nan 0.000 0.504 174 K N 0.224 120.677 120.400 0.088 0.000 2.435 174 K HA 0.614 4.934 4.320 0.000 0.000 0.251 174 K C -1.156 175.346 176.600 -0.163 0.000 0.954 174 K CA -0.680 55.576 56.287 -0.051 0.000 0.820 174 K CB 3.283 35.705 32.500 -0.130 0.000 1.292 174 K HN -0.123 nan 8.250 nan 0.000 0.436 175 I N 1.885 122.260 120.570 -0.324 0.000 2.607 175 I HA 0.398 4.568 4.170 0.000 0.000 0.290 175 I C -1.898 173.980 176.117 -0.398 0.000 1.129 175 I CA -0.692 60.387 61.300 -0.368 0.000 1.042 175 I CB 1.150 38.963 38.000 -0.312 0.000 1.242 175 I HN 0.550 nan 8.210 nan 0.000 0.421 176 Y N 6.510 126.779 120.300 -0.053 0.000 2.462 176 Y HA 0.421 4.971 4.550 -0.000 0.000 0.346 176 Y C -1.070 174.810 175.900 -0.034 0.000 0.976 176 Y CA -0.703 57.342 58.100 -0.092 0.000 1.044 176 Y CB 1.765 40.115 38.460 -0.184 0.000 1.230 176 Y HN 0.420 nan 8.280 nan 0.000 0.455 177 Y N 2.842 123.138 120.300 -0.007 0.000 2.356 177 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 177 Y C -1.380 174.421 175.900 -0.165 0.000 0.958 177 Y CA -1.835 56.220 58.100 -0.075 0.000 1.196 177 Y CB 0.822 39.250 38.460 -0.053 0.000 1.137 177 Y HN 0.344 nan 8.280 nan 0.000 0.485 178 V N 6.612 126.231 119.914 -0.491 0.000 2.311 178 V HA 0.518 4.638 4.120 0.000 0.000 0.275 178 V C 0.495 176.035 176.094 -0.924 0.000 1.022 178 V CA -0.516 61.332 62.300 -0.754 0.000 0.830 178 V CB 1.066 32.419 31.823 -0.783 0.000 1.012 178 V HN 0.992 nan 8.190 nan 0.000 0.452 179 G N 3.408 111.660 108.800 -0.913 0.000 2.319 179 G HA2 0.508 4.468 3.960 0.000 0.000 0.308 179 G HA3 0.508 4.468 3.960 0.000 0.000 0.308 179 G C -0.474 174.263 174.900 -0.270 0.000 1.117 179 G CA -0.300 44.446 45.100 -0.589 0.000 0.903 179 G HN 0.696 nan 8.290 nan 0.000 0.436 180 E N 1.277 121.415 120.200 -0.102 0.000 2.197 180 E HA 0.394 4.745 4.350 0.000 0.000 0.281 180 E C -0.613 175.969 176.600 -0.030 0.000 0.995 180 E CA -0.609 55.859 56.400 0.114 0.000 0.808 180 E CB 1.121 31.036 29.700 0.358 0.000 1.093 180 E HN 0.378 nan 8.360 nan 0.000 0.394 181 Q N 3.546 123.261 119.800 -0.141 0.000 2.337 181 Q HA 0.206 4.546 4.340 0.000 0.000 0.270 181 Q C -1.802 173.913 176.000 -0.475 0.000 1.043 181 Q CA -0.808 54.777 55.803 -0.364 0.000 0.794 181 Q CB 1.338 29.723 28.738 -0.589 0.000 1.281 181 Q HN 0.533 nan 8.270 nan 0.000 0.446 182 D N 3.369 123.536 120.400 -0.389 0.000 2.280 182 D HA 0.322 4.962 4.640 0.000 0.000 0.236 182 D C -0.856 175.228 176.300 -0.361 0.000 1.082 182 D CA -0.245 53.562 54.000 -0.322 0.000 0.834 182 D CB 0.583 41.303 40.800 -0.132 0.000 1.100 182 D HN 0.230 nan 8.370 nan 0.000 0.486 183 F N 1.016 120.858 119.950 -0.181 0.000 2.492 183 F HA 0.343 4.870 4.527 -0.000 0.000 0.327 183 F C -0.334 175.302 175.800 -0.274 0.000 1.079 183 F CA -1.025 56.925 58.000 -0.083 0.000 0.967 183 F CB 1.470 40.413 39.000 -0.093 0.000 1.169 183 F HN 0.208 nan 8.300 nan 0.000 0.472 184 Y N 1.598 122.067 120.300 0.282 0.000 2.748 184 Y HA 0.419 4.970 4.550 0.001 0.000 0.359 184 Y C -0.465 175.540 175.900 0.175 0.000 1.030 184 Y CA -1.074 57.143 58.100 0.195 0.000 1.169 184 Y CB 0.544 39.087 38.460 0.139 0.000 1.127 184 Y HN 0.146 nan 8.280 nan 0.000 0.644 185 V N 5.049 125.108 119.914 0.242 0.000 2.446 185 V HA 0.127 4.247 4.120 0.000 0.000 0.276 185 V C -1.818 174.470 176.094 0.323 0.000 1.030 185 V CA -1.716 60.690 62.300 0.176 0.000 1.033 185 V CB 0.177 31.922 31.823 -0.130 0.000 0.993 185 V HN 0.376 nan 8.190 nan 0.000 0.477 186 P HA 0.193 nan 4.420 nan 0.000 0.268 186 P C -0.502 176.982 177.300 0.305 0.000 1.204 186 P CA -0.044 63.225 63.100 0.282 0.000 0.768 186 P CB 0.933 32.793 31.700 0.267 0.000 0.842 187 K N 1.645 122.166 120.400 0.201 0.000 2.185 187 K HA 0.351 4.671 4.320 0.000 0.000 0.240 187 K C 0.158 176.791 176.600 0.055 0.000 0.983 187 K CA -0.673 55.672 56.287 0.097 0.000 0.873 187 K CB 0.852 33.348 32.500 -0.006 0.000 1.118 187 K HN 0.494 nan 8.250 nan 0.000 0.441 188 D N -0.487 119.916 120.400 0.005 0.000 2.564 188 D HA 0.060 4.700 4.640 0.000 0.000 0.273 188 D C 0.763 177.054 176.300 -0.015 0.000 1.192 188 D CA -0.451 53.548 54.000 -0.001 0.000 1.080 188 D CB 0.355 41.144 40.800 -0.018 0.000 1.160 188 D HN 0.350 nan 8.370 nan 0.000 0.607 189 E N -0.280 119.912 120.200 -0.014 0.000 2.065 189 E HA -0.197 4.153 4.350 0.000 0.000 0.201 189 E C 1.917 178.501 176.600 -0.027 0.000 1.016 189 E CA 2.357 58.747 56.400 -0.016 0.000 0.818 189 E CB -0.806 28.885 29.700 -0.014 0.000 0.749 189 E HN 0.549 nan 8.360 nan 0.000 0.453 190 A N -1.300 121.499 122.820 -0.035 0.000 2.209 190 A HA 0.247 4.567 4.320 0.000 0.000 0.212 190 A C 1.699 179.244 177.584 -0.065 0.000 1.158 190 A CA 1.283 53.293 52.037 -0.044 0.000 0.742 190 A CB -0.505 18.470 19.000 -0.043 0.000 0.790 190 A HN 0.429 nan 8.150 nan 0.000 0.472 191 G N -1.072 107.682 108.800 -0.076 0.000 2.157 191 G HA2 -0.211 3.749 3.960 0.000 0.000 0.239 191 G HA3 -0.211 3.749 3.960 0.000 0.000 0.239 191 G C -0.159 174.618 174.900 -0.205 0.000 0.982 191 G CA 0.030 45.059 45.100 -0.119 0.000 0.650 191 G HN 0.495 nan 8.290 nan 0.000 0.527 192 N N 0.063 118.666 118.700 -0.161 0.000 2.524 192 N HA 0.447 5.187 4.740 0.000 0.000 0.283 192 N C -0.139 175.282 175.510 -0.148 0.000 1.142 192 N CA -0.315 52.620 53.050 -0.192 0.000 0.984 192 N CB 0.546 38.978 38.487 -0.090 0.000 1.155 192 N HN 0.107 nan 8.380 nan 0.000 0.467 193 Y N 1.118 121.429 120.300 0.018 0.000 2.610 193 Y HA 0.006 4.556 4.550 -0.000 0.000 0.332 193 Y C 1.225 177.125 175.900 -0.001 0.000 1.201 193 Y CA 0.410 58.531 58.100 0.034 0.000 1.465 193 Y CB 0.354 38.842 38.460 0.046 0.000 1.283 193 Y HN 0.126 nan 8.280 nan 0.000 0.563 194 K N 3.674 124.184 120.400 0.183 0.000 2.118 194 K HA 0.447 4.767 4.320 0.000 0.000 0.264 194 K C -0.626 175.918 176.600 -0.093 0.000 1.000 194 K CA -0.913 55.352 56.287 -0.036 0.000 0.929 194 K CB 1.042 33.476 32.500 -0.109 0.000 1.021 194 K HN 0.512 nan 8.250 nan 0.000 0.463 195 K N 1.846 122.058 120.400 -0.313 0.000 2.316 195 K HA 0.402 4.722 4.320 0.000 0.000 0.251 195 K C -1.244 175.118 176.600 -0.396 0.000 0.934 195 K CA -0.800 55.383 56.287 -0.174 0.000 0.802 195 K CB 1.347 33.803 32.500 -0.074 0.000 1.171 195 K HN 0.364 nan 8.250 nan 0.000 0.426 196 Y N 0.119 120.518 120.300 0.165 0.000 2.602 196 Y HA 0.198 4.748 4.550 -0.000 0.000 0.342 196 Y C 1.188 177.239 175.900 0.252 0.000 1.029 196 Y CA -1.029 57.175 58.100 0.173 0.000 1.080 196 Y CB 1.204 39.756 38.460 0.154 0.000 1.284 196 Y HN 0.523 nan 8.280 nan 0.000 0.485 197 E N 0.420 120.784 120.200 0.274 0.000 2.076 197 E HA -0.009 4.341 4.350 0.000 0.000 0.190 197 E C 0.533 177.196 176.600 0.105 0.000 0.979 197 E CA 1.309 57.822 56.400 0.190 0.000 0.807 197 E CB 0.011 29.774 29.700 0.104 0.000 0.761 197 E HN 0.752 nan 8.360 nan 0.000 0.454 198 T N -3.264 111.239 114.554 -0.085 0.000 2.887 198 T HA 0.396 4.746 4.350 0.000 0.000 0.292 198 T C -2.466 171.902 174.700 -0.554 0.000 1.087 198 T CA -1.946 59.950 62.100 -0.340 0.000 1.009 198 T CB 2.233 71.040 68.868 -0.102 0.000 1.203 198 T HN -0.352 nan 8.240 nan 0.000 0.518 199 P HA 0.143 nan 4.420 nan 0.000 0.223 199 P C 1.641 179.068 177.300 0.211 0.000 1.151 199 P CA 0.787 63.815 63.100 -0.121 0.000 0.787 199 P CB -0.264 31.386 31.700 -0.084 0.000 0.788 200 G N 0.171 109.032 108.800 0.101 0.000 2.421 200 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 200 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 200 G C 1.376 176.291 174.900 0.024 0.000 1.143 200 G CA 0.378 45.538 45.100 0.101 0.000 0.784 200 G HN 0.270 nan 8.290 nan 0.000 0.541 201 E N 0.372 120.581 120.200 0.016 0.000 2.204 201 E HA 0.049 4.399 4.350 0.000 0.000 0.194 201 E C 2.664 179.233 176.600 -0.052 0.000 0.989 201 E CA 0.639 57.074 56.400 0.059 0.000 0.824 201 E CB -0.033 29.773 29.700 0.177 0.000 0.756 201 E HN 0.441 nan 8.360 nan 0.000 0.477 202 A N 0.147 122.771 122.820 -0.327 0.000 2.081 202 A HA -0.079 4.241 4.320 0.000 0.000 0.214 202 A C 1.708 179.011 177.584 -0.469 0.000 1.158 202 A CA 0.155 51.681 52.037 -0.851 0.000 0.724 202 A CB -0.411 18.013 19.000 -0.960 0.000 0.826 202 A HN 0.293 nan 8.150 nan 0.000 0.463 203 Y N 1.263 121.253 120.300 -0.517 0.000 2.029 203 Y HA -0.375 4.175 4.550 -0.001 0.000 0.269 203 Y C 2.274 177.854 175.900 -0.533 0.000 1.201 203 Y CA 2.655 60.256 58.100 -0.832 0.000 1.115 203 Y CB -0.359 37.607 38.460 -0.823 0.000 0.945 203 Y HN 0.393 nan 8.280 nan 0.000 0.497 204 E N 0.153 120.178 120.200 -0.293 0.000 2.049 204 E HA -0.208 4.142 4.350 0.000 0.000 0.198 204 E C 1.872 178.327 176.600 -0.240 0.000 1.007 204 E CA 1.876 58.139 56.400 -0.228 0.000 0.809 204 E CB -0.430 29.231 29.700 -0.064 0.000 0.749 204 E HN 0.534 nan 8.360 nan 0.000 0.450 205 D N -0.570 119.733 120.400 -0.161 0.000 2.219 205 D HA -0.072 4.568 4.640 0.000 0.000 0.205 205 D C 1.663 177.890 176.300 -0.121 0.000 0.970 205 D CA 1.154 55.115 54.000 -0.066 0.000 0.851 205 D CB -0.286 40.578 40.800 0.107 0.000 0.943 205 D HN 0.224 nan 8.370 nan 0.000 0.488 206 A N 0.596 123.256 122.820 -0.266 0.000 1.877 206 A HA -0.133 4.187 4.320 0.000 0.000 0.216 206 A C 2.487 179.903 177.584 -0.281 0.000 1.186 206 A CA 1.151 53.049 52.037 -0.232 0.000 0.620 206 A CB -0.788 18.008 19.000 -0.340 0.000 0.822 206 A HN 0.140 nan 8.150 nan 0.000 0.443 207 V N 0.491 120.104 119.914 -0.501 0.000 2.407 207 V HA -0.263 3.857 4.120 0.000 0.000 0.248 207 V C 2.552 178.516 176.094 -0.217 0.000 1.055 207 V CA 2.353 64.411 62.300 -0.404 0.000 1.049 207 V CB -0.642 30.875 31.823 -0.510 0.000 0.662 207 V HN 0.695 nan 8.190 nan 0.000 0.455 208 K N 0.269 120.567 120.400 -0.170 0.000 2.097 208 K HA -0.140 4.180 4.320 0.000 0.000 0.205 208 K C 2.155 178.736 176.600 -0.032 0.000 1.050 208 K CA 1.476 57.715 56.287 -0.082 0.000 0.938 208 K CB -0.228 32.240 32.500 -0.052 0.000 0.718 208 K HN 0.428 nan 8.250 nan 0.000 0.442 209 A N 1.222 124.039 122.820 -0.006 0.000 1.897 209 A HA -0.106 4.214 4.320 0.000 0.000 0.215 209 A C 2.119 179.746 177.584 0.071 0.000 1.181 209 A CA 1.385 53.476 52.037 0.091 0.000 0.620 209 A CB -0.402 18.701 19.000 0.171 0.000 0.821 209 A HN 0.316 nan 8.150 nan 0.000 0.443 210 M N -0.900 118.632 119.600 -0.112 0.000 2.159 210 M HA -0.134 4.346 4.480 0.000 0.000 0.263 210 M C 2.162 178.323 176.300 -0.232 0.000 1.063 210 M CA 1.300 56.350 55.300 -0.416 0.000 1.110 210 M CB -0.331 32.019 32.600 -0.418 0.000 1.374 210 M HN 0.319 nan 8.290 nan 0.000 0.411 211 R N -0.039 120.389 120.500 -0.120 0.000 2.241 211 R HA -0.092 4.248 4.340 0.000 0.000 0.224 211 R C 2.162 178.452 176.300 -0.016 0.000 1.101 211 R CA 1.673 57.732 56.100 -0.068 0.000 0.995 211 R CB -0.651 29.614 30.300 -0.057 0.000 0.870 211 R HN 0.521 nan 8.270 nan 0.000 0.463 212 T N -1.790 112.779 114.554 0.025 0.000 3.085 212 T HA -0.003 4.347 4.350 0.000 0.000 0.263 212 T C 1.025 175.780 174.700 0.092 0.000 1.127 212 T CA 0.196 62.334 62.100 0.064 0.000 1.103 212 T CB 0.039 68.966 68.868 0.098 0.000 0.921 212 T HN 0.102 nan 8.240 nan 0.000 0.510 213 L N 0.440 121.726 121.223 0.106 0.000 4.625 213 L HA -0.136 4.204 4.340 0.000 0.000 0.428 213 L C 0.229 177.251 176.870 0.254 0.000 1.129 213 L CA 1.248 56.181 54.840 0.154 0.000 0.978 213 L CB -2.833 39.271 42.059 0.075 0.000 2.043 213 L HN 0.452 nan 8.230 nan 0.000 0.847 214 T N 0.368 115.090 114.554 0.281 0.000 2.893 214 T HA 0.525 4.875 4.350 0.000 0.000 0.324 214 T C -2.227 172.499 174.700 0.043 0.000 1.082 214 T CA -1.169 61.021 62.100 0.149 0.000 0.983 214 T CB 1.677 70.594 68.868 0.082 0.000 1.005 214 T HN -0.145 nan 8.240 nan 0.000 0.475 215 P HA 0.126 nan 4.420 nan 0.000 0.269 215 P C 1.091 178.244 177.300 -0.246 0.000 1.209 215 P CA -0.228 62.501 63.100 -0.618 0.000 0.776 215 P CB 0.580 31.963 31.700 -0.528 0.000 0.876 216 T N -1.752 112.710 114.554 -0.154 0.000 3.051 216 T HA 0.093 4.443 4.350 0.000 0.000 0.255 216 T C 0.187 174.707 174.700 -0.300 0.000 1.085 216 T CA 0.618 62.682 62.100 -0.061 0.000 1.109 216 T CB -0.385 68.601 68.868 0.197 0.000 0.921 216 T HN 0.420 nan 8.240 nan 0.000 0.488 217 H N -0.479 118.532 119.070 -0.099 0.000 2.894 217 H HA 0.686 5.241 4.556 -0.000 0.000 0.367 217 H C -1.271 173.986 175.328 -0.118 0.000 1.144 217 H CA -0.969 55.042 56.048 -0.061 0.000 1.180 217 H CB 1.707 31.493 29.762 0.041 0.000 1.758 217 H HN 0.134 nan 8.280 nan 0.000 0.541 218 I N 3.205 123.747 120.570 -0.045 0.000 2.497 218 I HA 0.393 4.563 4.170 0.000 0.000 0.284 218 I C -0.768 175.227 176.117 -0.203 0.000 1.060 218 I CA -0.964 60.242 61.300 -0.157 0.000 1.071 218 I CB 1.420 39.308 38.000 -0.187 0.000 1.216 218 I HN 0.365 nan 8.210 nan 0.000 0.442 219 V N 1.997 121.802 119.914 -0.181 0.000 3.040 219 V HA 0.646 4.766 4.120 0.000 0.000 0.312 219 V C -1.063 174.971 176.094 -0.101 0.000 1.115 219 V CA -0.735 61.445 62.300 -0.200 0.000 0.998 219 V CB 2.419 34.224 31.823 -0.031 0.000 1.042 219 V HN 0.322 nan 8.190 nan 0.000 0.433 220 F N 1.587 121.465 119.950 -0.120 0.000 2.404 220 F HA 0.552 5.079 4.527 -0.000 0.000 0.339 220 F C 1.321 177.019 175.800 -0.171 0.000 1.105 220 F CA -0.628 57.272 58.000 -0.168 0.000 1.087 220 F CB 0.438 39.347 39.000 -0.151 0.000 1.143 220 F HN 0.950 nan 8.300 nan 0.000 0.491 221 N N 1.471 120.160 118.700 -0.018 0.000 2.721 221 N HA -0.249 4.491 4.740 0.000 0.000 0.249 221 N C 1.033 176.517 175.510 -0.042 0.000 1.072 221 N CA 0.608 53.604 53.050 -0.089 0.000 0.710 221 N CB -0.700 37.712 38.487 -0.124 0.000 0.993 221 N HN 1.150 nan 8.380 nan 0.000 0.547 222 G N -2.125 106.676 108.800 0.002 0.000 2.225 222 G HA2 -0.064 3.897 3.960 0.000 0.000 0.254 222 G HA3 -0.064 3.897 3.960 0.000 0.000 0.254 222 G C 0.009 174.961 174.900 0.086 0.000 0.988 222 G CA 0.763 45.906 45.100 0.072 0.000 0.625 222 G HN 1.331 nan 8.290 nan 0.000 0.527 223 A N -1.411 121.421 122.820 0.020 0.000 2.586 223 A HA 0.776 5.096 4.320 0.000 0.000 0.290 223 A C -0.293 177.268 177.584 -0.037 0.000 1.086 223 A CA 0.133 52.163 52.037 -0.011 0.000 0.665 223 A CB 0.930 19.895 19.000 -0.060 0.000 1.279 223 A HN 1.421 nan 8.150 nan 0.000 0.423 224 V N 1.313 121.206 119.914 -0.035 0.000 2.585 224 V HA 0.417 4.537 4.120 0.000 0.000 0.296 224 V C 1.681 177.734 176.094 -0.068 0.000 1.035 224 V CA 1.878 64.146 62.300 -0.054 0.000 1.084 224 V CB 0.361 32.173 31.823 -0.018 0.000 0.953 224 V HN 2.437 nan 8.190 nan 0.000 0.483 225 G N 4.099 112.844 108.800 -0.092 0.000 2.189 225 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 225 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 225 G C 1.065 175.914 174.900 -0.086 0.000 0.975 225 G CA 0.607 45.649 45.100 -0.097 0.000 0.644 225 G HN 1.409 nan 8.290 nan 0.000 0.537 226 A N -0.511 122.259 122.820 -0.083 0.000 2.032 226 A HA 0.225 4.545 4.320 0.000 0.000 0.221 226 A C 1.902 179.429 177.584 -0.095 0.000 1.165 226 A CA 1.688 53.660 52.037 -0.110 0.000 0.645 226 A CB -0.158 18.781 19.000 -0.101 0.000 0.807 226 A HN 0.964 nan 8.150 nan 0.000 0.453 227 L N 0.557 121.740 121.223 -0.066 0.000 3.062 227 L HA 0.192 4.532 4.340 0.000 0.000 0.255 227 L C 0.487 177.300 176.870 -0.095 0.000 1.274 227 L CA 0.041 54.831 54.840 -0.082 0.000 1.047 227 L CB -0.134 41.868 42.059 -0.094 0.000 1.402 227 L HN 0.480 nan 8.230 nan 0.000 0.550 228 T N -4.607 109.885 114.554 -0.103 0.000 2.858 228 T HA 0.789 5.139 4.350 0.000 0.000 0.285 228 T C 0.795 175.470 174.700 -0.041 0.000 1.052 228 T CA 0.047 62.032 62.100 -0.193 0.000 1.009 228 T CB 2.370 70.988 68.868 -0.418 0.000 1.241 228 T HN 0.244 nan 8.240 nan 0.000 0.542 229 G N 1.042 109.834 108.800 -0.014 0.000 2.622 229 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 229 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 229 G C 0.620 175.534 174.900 0.023 0.000 1.226 229 G CA 0.873 45.993 45.100 0.034 0.000 0.997 229 G HN 0.853 nan 8.290 nan 0.000 0.551 230 D N 0.184 120.582 120.400 -0.004 0.000 2.310 230 D HA -0.007 4.634 4.640 0.000 0.000 0.212 230 D C 1.754 177.913 176.300 -0.234 0.000 0.965 230 D CA 0.947 54.877 54.000 -0.116 0.000 0.879 230 D CB -0.216 40.479 40.800 -0.174 0.000 0.921 230 D HN 0.571 nan 8.370 nan 0.000 0.510 231 H N -0.688 118.376 119.070 -0.009 0.000 2.520 231 H HA 0.390 4.946 4.556 0.000 0.000 0.284 231 H C 0.437 175.706 175.328 -0.098 0.000 1.037 231 H CA -0.195 55.839 56.048 -0.024 0.000 1.168 231 H CB 0.278 30.022 29.762 -0.030 0.000 1.497 231 H HN -0.002 nan 8.280 nan 0.000 0.547 232 A N 1.511 124.322 122.820 -0.014 0.000 2.483 232 A HA 0.201 4.521 4.320 0.000 0.000 0.238 232 A C 0.594 178.041 177.584 -0.227 0.000 1.070 232 A CA -0.303 51.681 52.037 -0.087 0.000 0.770 232 A CB 0.159 19.171 19.000 0.020 0.000 1.008 232 A HN 0.346 nan 8.150 nan 0.000 0.497 233 L N 1.531 122.446 121.223 -0.513 0.000 2.426 233 L HA 0.361 4.701 4.340 0.000 0.000 0.271 233 L C 0.999 177.652 176.870 -0.363 0.000 1.169 233 L CA -0.051 54.254 54.840 -0.891 0.000 0.836 233 L CB 0.563 41.502 42.059 -1.866 0.000 1.112 233 L HN 0.893 nan 8.230 nan 0.000 0.465 234 T N -0.124 114.420 114.554 -0.018 0.000 2.885 234 T HA 0.888 5.238 4.350 0.000 0.000 0.285 234 T C -0.507 174.403 174.700 0.351 0.000 1.019 234 T CA -0.669 61.547 62.100 0.193 0.000 1.010 234 T CB 2.337 71.305 68.868 0.167 0.000 1.022 234 T HN 0.839 nan 8.240 nan 0.000 0.466 235 A N 0.766 123.688 122.820 0.170 0.000 2.586 235 A HA 0.935 5.255 4.320 0.000 0.000 0.290 235 A C -1.135 176.425 177.584 -0.041 0.000 1.086 235 A CA -0.746 51.342 52.037 0.086 0.000 0.665 235 A CB 0.948 19.950 19.000 0.003 0.000 1.279 235 A HN 1.706 nan 8.150 nan 0.000 0.423 236 A N 0.032 122.852 122.820 0.001 0.000 2.374 236 A HA 0.702 5.022 4.320 0.000 0.000 0.317 236 A C -0.243 177.358 177.584 0.028 0.000 1.094 236 A CA -0.525 51.514 52.037 0.004 0.000 0.765 236 A CB 0.974 19.994 19.000 0.033 0.000 1.268 236 A HN 1.688 nan 8.150 nan 0.000 0.438 237 V N 1.626 121.561 119.914 0.035 0.000 2.681 237 V HA 0.321 4.441 4.120 0.000 0.000 0.306 237 V C 1.668 177.801 176.094 0.065 0.000 1.077 237 V CA 2.278 64.624 62.300 0.077 0.000 1.224 237 V CB 0.249 32.116 31.823 0.074 0.000 0.879 237 V HN 2.135 nan 8.190 nan 0.000 0.494 238 G N 3.358 112.195 108.800 0.061 0.000 2.217 238 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 238 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 238 G C 0.076 174.991 174.900 0.024 0.000 0.990 238 G CA 0.173 45.291 45.100 0.030 0.000 0.627 238 G HN 0.683 nan 8.290 nan 0.000 0.522 239 E N 0.482 120.713 120.200 0.051 0.000 2.331 239 E HA 0.512 4.862 4.350 0.000 0.000 0.272 239 E C 0.171 176.757 176.600 -0.024 0.000 1.036 239 E CA -0.465 55.961 56.400 0.043 0.000 0.864 239 E CB 0.550 30.302 29.700 0.087 0.000 1.035 239 E HN 0.280 nan 8.360 nan 0.000 0.408 240 R N 1.304 121.765 120.500 -0.066 0.000 2.207 240 R HA 0.298 4.638 4.340 0.000 0.000 0.334 240 R C -0.891 175.215 176.300 -0.325 0.000 1.013 240 R CA -0.341 55.599 56.100 -0.267 0.000 0.858 240 R CB 0.998 31.226 30.300 -0.120 0.000 1.094 240 R HN 0.174 nan 8.270 nan 0.000 0.457 241 V N 4.473 124.123 119.914 -0.439 0.000 2.513 241 V HA 0.404 4.524 4.120 0.000 0.000 0.299 241 V C -0.795 175.072 176.094 -0.379 0.000 1.035 241 V CA -0.969 61.180 62.300 -0.253 0.000 0.889 241 V CB 1.812 33.648 31.823 0.023 0.000 0.988 241 V HN 0.496 nan 8.190 nan 0.000 0.440 242 L N 5.825 126.863 121.223 -0.307 0.000 2.305 242 L HA 0.669 5.009 4.340 0.000 0.000 0.284 242 L C -0.583 176.237 176.870 -0.084 0.000 1.013 242 L CA 0.045 54.741 54.840 -0.241 0.000 0.819 242 L CB 1.684 43.416 42.059 -0.547 0.000 1.227 242 L HN 0.454 nan 8.230 nan 0.000 0.417 243 V N 6.263 126.218 119.914 0.069 0.000 2.334 243 V HA 0.377 4.497 4.120 0.000 0.000 0.281 243 V C -0.199 176.013 176.094 0.198 0.000 1.016 243 V CA -0.699 61.679 62.300 0.130 0.000 0.832 243 V CB 1.555 33.453 31.823 0.125 0.000 0.999 243 V HN 0.508 nan 8.190 nan 0.000 0.439 244 V N 4.986 125.009 119.914 0.181 0.000 2.461 244 V HA 0.334 4.454 4.120 0.000 0.000 0.275 244 V C -0.168 176.136 176.094 0.350 0.000 1.047 244 V CA -0.336 62.112 62.300 0.247 0.000 0.955 244 V CB 0.874 32.792 31.823 0.159 0.000 0.988 244 V HN 0.917 nan 8.190 nan 0.000 0.471 245 H N 3.164 122.391 119.070 0.262 0.000 2.547 245 H HA 0.664 5.220 4.556 -0.000 0.000 0.342 245 H C -0.145 175.306 175.328 0.204 0.000 1.048 245 H CA -0.230 55.947 56.048 0.216 0.000 1.204 245 H CB 1.464 31.385 29.762 0.265 0.000 1.493 245 H HN 0.786 nan 8.280 nan 0.000 0.511 246 S N 4.593 120.528 115.700 0.392 0.000 2.599 246 S HA 0.441 4.911 4.470 0.000 0.000 0.294 246 S C -1.124 173.617 174.600 0.236 0.000 1.094 246 S CA -0.951 57.425 58.200 0.293 0.000 0.931 246 S CB 2.465 65.819 63.200 0.257 0.000 1.093 246 S HN 0.636 nan 8.310 nan 0.000 0.488 247 Q N 0.631 120.525 119.800 0.156 0.000 2.526 247 Q HA 0.462 4.802 4.340 0.000 0.000 0.238 247 Q C 0.079 176.118 176.000 0.064 0.000 0.866 247 Q CA -0.295 55.569 55.803 0.102 0.000 0.801 247 Q CB 1.543 30.347 28.738 0.110 0.000 1.380 247 Q HN 0.983 nan 8.270 nan 0.000 0.446 248 A N 2.972 125.806 122.820 0.023 0.000 2.168 248 A HA -0.044 4.277 4.320 0.000 0.000 0.215 248 A C 1.168 178.731 177.584 -0.035 0.000 1.152 248 A CA 1.664 53.697 52.037 -0.006 0.000 0.716 248 A CB 0.108 19.078 19.000 -0.049 0.000 0.794 248 A HN 0.634 nan 8.150 nan 0.000 0.465 249 N N -2.012 116.685 118.700 -0.006 0.000 2.075 249 N HA 0.131 4.871 4.740 0.000 0.000 0.226 249 N C 0.002 175.533 175.510 0.034 0.000 1.343 249 N CA -0.095 52.956 53.050 0.001 0.000 0.881 249 N CB 0.577 39.064 38.487 0.001 0.000 1.100 249 N HN 0.295 nan 8.380 nan 0.000 0.495 250 R N 0.343 120.867 120.500 0.040 0.000 2.626 250 R HA 0.242 4.582 4.340 0.000 0.000 0.274 250 R C -1.498 174.822 176.300 0.032 0.000 1.031 250 R CA -0.606 55.520 56.100 0.044 0.000 0.898 250 R CB 0.944 31.279 30.300 0.058 0.000 1.222 250 R HN 0.057 nan 8.270 nan 0.000 0.455 251 D N 1.347 121.761 120.400 0.023 0.000 2.449 251 D HA 0.074 4.714 4.640 0.000 0.000 0.236 251 D C -0.182 176.112 176.300 -0.010 0.000 1.149 251 D CA 0.948 54.954 54.000 0.009 0.000 0.878 251 D CB 1.419 42.221 40.800 0.004 0.000 1.198 251 D HN 0.406 nan 8.370 nan 0.000 0.446 252 T N -0.017 114.515 114.554 -0.037 0.000 2.883 252 T HA 0.573 4.923 4.350 0.000 0.000 0.301 252 T C -1.394 173.208 174.700 -0.164 0.000 1.158 252 T CA -1.005 61.044 62.100 -0.085 0.000 1.007 252 T CB 1.000 69.829 68.868 -0.065 0.000 1.186 252 T HN 0.505 nan 8.240 nan 0.000 0.499 253 R N 2.351 122.716 120.500 -0.225 0.000 2.629 253 R HA 0.401 4.741 4.340 0.000 0.000 0.275 253 R C -3.190 172.820 176.300 -0.483 0.000 1.719 253 R CA -1.814 54.097 56.100 -0.315 0.000 1.472 253 R CB 0.675 30.866 30.300 -0.181 0.000 1.237 253 R HN 0.321 nan 8.270 nan 0.000 0.589 254 P HA -0.029 nan 4.420 nan 0.000 0.267 254 P C -1.003 175.672 177.300 -1.040 0.000 1.200 254 P CA 0.269 62.816 63.100 -0.922 0.000 0.772 254 P CB 0.381 31.558 31.700 -0.870 0.000 0.855 255 H N 1.350 119.964 119.070 -0.760 0.000 3.026 255 H HA 0.517 5.073 4.556 0.000 0.000 0.352 255 H C -1.865 173.369 175.328 -0.157 0.000 1.090 255 H CA -0.832 54.953 56.048 -0.437 0.000 1.268 255 H CB 0.740 30.427 29.762 -0.127 0.000 1.816 255 H HN 0.168 nan 8.280 nan 0.000 0.518 256 L N 6.666 127.596 121.223 -0.488 0.000 2.272 256 L HA 0.425 4.765 4.340 0.000 0.000 0.284 256 L C -0.871 175.825 176.870 -0.290 0.000 1.045 256 L CA -0.259 54.513 54.840 -0.113 0.000 0.842 256 L CB -0.021 41.999 42.059 -0.065 0.000 1.224 256 L HN 0.651 nan 8.230 nan 0.000 0.430 257 I N 6.476 127.083 120.570 0.061 0.000 2.664 257 I HA 0.171 4.341 4.170 0.000 0.000 0.284 257 I C 1.460 177.654 176.117 0.128 0.000 1.154 257 I CA 1.048 62.445 61.300 0.163 0.000 1.402 257 I CB -0.065 38.082 38.000 0.245 0.000 1.395 257 I HN 0.934 nan 8.210 nan 0.000 0.545 258 G N 4.219 113.045 108.800 0.044 0.000 2.195 258 G HA2 -0.171 3.789 3.960 0.000 0.000 0.246 258 G HA3 -0.171 3.789 3.960 0.000 0.000 0.246 258 G C 0.321 175.318 174.900 0.161 0.000 0.984 258 G CA -0.145 44.972 45.100 0.029 0.000 0.633 258 G HN 0.990 nan 8.290 nan 0.000 0.525 259 G N -1.498 107.272 108.800 -0.050 0.000 3.222 259 G HA2 0.787 4.747 3.960 0.000 0.000 0.263 259 G HA3 0.787 4.747 3.960 0.000 0.000 0.263 259 G C -0.893 173.528 174.900 -0.799 0.000 1.312 259 G CA -0.150 44.740 45.100 -0.349 0.000 0.934 259 G HN 0.609 nan 8.290 nan 0.000 0.577 260 H N -2.503 116.127 119.070 -0.733 0.000 2.933 260 H HA 0.579 5.135 4.556 0.000 0.000 0.310 260 H C -0.062 175.094 175.328 -0.286 0.000 1.351 260 H CA -0.142 55.732 56.048 -0.291 0.000 1.137 260 H CB 1.653 31.379 29.762 -0.061 0.000 1.853 260 H HN 0.794 nan 8.280 nan 0.000 0.539 261 G N 0.227 109.076 108.800 0.081 0.000 2.655 261 G HA2 0.157 4.117 3.960 0.000 0.000 0.334 261 G HA3 0.157 4.117 3.960 0.000 0.000 0.334 261 G C -0.233 174.597 174.900 -0.118 0.000 1.099 261 G CA -0.415 44.574 45.100 -0.184 0.000 1.075 261 G HN 0.561 nan 8.290 nan 0.000 0.463 262 D N 1.099 121.511 120.400 0.020 0.000 2.123 262 D HA -0.080 4.560 4.640 0.000 0.000 0.196 262 D C -0.164 175.740 176.300 -0.660 0.000 0.992 262 D CA 1.618 55.475 54.000 -0.238 0.000 0.833 262 D CB 0.140 40.874 40.800 -0.110 0.000 0.954 262 D HN 0.476 nan 8.370 nan 0.000 0.455 263 Y N -0.722 119.509 120.300 -0.115 0.000 2.346 263 Y HA 0.449 4.999 4.550 -0.000 0.000 0.332 263 Y C -0.346 175.279 175.900 -0.458 0.000 0.985 263 Y CA -0.823 57.056 58.100 -0.368 0.000 1.112 263 Y CB 2.242 40.424 38.460 -0.464 0.000 1.170 263 Y HN -0.401 nan 8.280 nan 0.000 0.447 264 V N 2.591 122.201 119.914 -0.507 0.000 2.709 264 V HA 0.335 4.455 4.120 0.000 0.000 0.308 264 V C -1.142 174.676 176.094 -0.460 0.000 1.062 264 V CA -1.117 60.884 62.300 -0.498 0.000 0.901 264 V CB 2.411 33.798 31.823 -0.726 0.000 1.003 264 V HN 0.776 nan 8.190 nan 0.000 0.425 265 W N 3.349 124.610 121.300 -0.066 0.000 2.286 265 W HA 0.407 5.067 4.660 -0.000 0.000 0.296 265 W C 1.026 177.520 176.519 -0.043 0.000 0.911 265 W CA -0.308 57.034 57.345 -0.004 0.000 1.761 265 W CB 1.221 30.735 29.460 0.091 0.000 1.820 265 W HN 0.867 nan 8.180 nan 0.000 0.403 266 A N 1.482 124.355 122.820 0.088 0.000 1.927 266 A HA -0.258 4.062 4.320 0.000 0.000 0.220 266 A C 1.898 179.569 177.584 0.145 0.000 1.185 266 A CA 2.770 54.898 52.037 0.150 0.000 0.639 266 A CB -0.634 18.464 19.000 0.164 0.000 0.820 266 A HN 0.389 nan 8.150 nan 0.000 0.451 267 T N -4.185 110.426 114.554 0.095 0.000 3.163 267 T HA 0.433 4.783 4.350 0.000 0.000 0.252 267 T C 1.227 175.888 174.700 -0.066 0.000 1.056 267 T CA 0.900 63.017 62.100 0.030 0.000 0.947 267 T CB -0.079 68.800 68.868 0.018 0.000 1.016 267 T HN 1.716 nan 8.240 nan 0.000 0.554 268 G N 2.094 110.871 108.800 -0.038 0.000 2.233 268 G HA2 -0.250 3.710 3.960 0.000 0.000 0.270 268 G HA3 -0.250 3.710 3.960 0.000 0.000 0.270 268 G C -0.138 174.366 174.900 -0.660 0.000 1.011 268 G CA -0.033 44.902 45.100 -0.275 0.000 0.762 268 G HN 0.539 nan 8.290 nan 0.000 0.511 269 K N -0.072 120.089 120.400 -0.397 0.000 2.316 269 K HA 0.495 4.815 4.320 0.000 0.000 0.267 269 K C 0.679 177.140 176.600 -0.230 0.000 1.025 269 K CA -1.293 54.734 56.287 -0.432 0.000 0.896 269 K CB 0.638 33.023 32.500 -0.192 0.000 1.124 269 K HN -0.008 nan 8.250 nan 0.000 0.451 270 F N 0.991 120.818 119.950 -0.205 0.000 2.451 270 F HA -0.006 4.521 4.527 0.000 0.000 0.299 270 F C 1.836 177.641 175.800 0.008 0.000 1.101 270 F CA 0.620 58.472 58.000 -0.245 0.000 1.436 270 F CB -0.335 38.450 39.000 -0.358 0.000 1.074 270 F HN 0.380 nan 8.300 nan 0.000 0.553 271 R N 0.079 120.691 120.500 0.186 0.000 2.280 271 R HA -0.024 4.316 4.340 0.000 0.000 0.207 271 R C 0.087 176.493 176.300 0.178 0.000 1.043 271 R CA 0.327 56.522 56.100 0.159 0.000 1.006 271 R CB -0.274 30.093 30.300 0.111 0.000 0.885 271 R HN 0.198 nan 8.270 nan 0.000 0.467 272 N N 1.577 120.418 118.700 0.234 0.000 2.456 272 N HA 0.198 4.938 4.740 0.000 0.000 0.288 272 N C -2.527 173.185 175.510 0.337 0.000 1.059 272 N CA -1.499 51.690 53.050 0.232 0.000 0.946 272 N CB 1.377 39.984 38.487 0.200 0.000 1.150 272 N HN -0.042 nan 8.380 nan 0.000 0.479 273 P HA 0.150 nan 4.420 nan 0.000 0.271 273 P C -2.504 174.761 177.300 -0.057 0.000 1.218 273 P CA -0.781 62.394 63.100 0.124 0.000 0.780 273 P CB 0.160 31.889 31.700 0.047 0.000 0.901 274 P HA 0.168 nan 4.420 nan 0.000 0.274 274 P C -0.532 176.525 177.300 -0.405 0.000 1.256 274 P CA -0.020 62.556 63.100 -0.873 0.000 0.795 274 P CB 0.804 31.564 31.700 -1.567 0.000 1.038 275 D N 0.315 120.486 120.400 -0.382 0.000 2.225 275 D HA 0.389 5.029 4.640 0.000 0.000 0.249 275 D C 0.188 176.330 176.300 -0.263 0.000 1.052 275 D CA -0.166 53.697 54.000 -0.229 0.000 0.909 275 D CB 1.087 41.790 40.800 -0.162 0.000 1.186 275 D HN 0.237 nan 8.370 nan 0.000 0.431 276 L N 0.786 121.883 121.223 -0.210 0.000 2.334 276 L HA 0.247 4.587 4.340 0.000 0.000 0.272 276 L C 0.335 177.082 176.870 -0.206 0.000 1.020 276 L CA -0.867 53.806 54.840 -0.277 0.000 0.812 276 L CB 0.925 42.837 42.059 -0.244 0.000 1.264 276 L HN 0.285 nan 8.230 nan 0.000 0.439 277 D N 0.436 120.695 120.400 -0.236 0.000 2.737 277 D HA -0.158 4.482 4.640 0.000 0.000 0.233 277 D C -0.030 176.269 176.300 -0.002 0.000 1.155 277 D CA 0.823 54.740 54.000 -0.139 0.000 0.667 277 D CB -0.706 40.006 40.800 -0.147 0.000 1.060 277 D HN 0.487 nan 8.370 nan 0.000 0.427 278 Q N 0.204 120.013 119.800 0.016 0.000 2.337 278 Q HA 0.072 4.412 4.340 0.000 0.000 0.270 278 Q C 1.783 177.992 176.000 0.348 0.000 1.002 278 Q CA 0.342 56.248 55.803 0.171 0.000 0.888 278 Q CB 0.863 29.705 28.738 0.172 0.000 1.222 278 Q HN 0.615 nan 8.270 nan 0.000 0.400 279 E N 0.892 121.288 120.200 0.327 0.000 2.127 279 E HA 0.048 4.398 4.350 0.000 0.000 0.191 279 E C -0.291 176.521 176.600 0.354 0.000 0.964 279 E CA 0.545 57.129 56.400 0.306 0.000 0.832 279 E CB 0.466 30.298 29.700 0.220 0.000 0.790 279 E HN 0.386 nan 8.360 nan 0.000 0.465 280 T N 0.546 115.267 114.554 0.278 0.000 2.956 280 T HA 0.460 4.810 4.350 0.000 0.000 0.312 280 T C -1.882 172.929 174.700 0.186 0.000 1.151 280 T CA -0.782 61.335 62.100 0.028 0.000 1.024 280 T CB 1.247 70.043 68.868 -0.119 0.000 1.140 280 T HN 0.397 nan 8.240 nan 0.000 0.473 281 W N 2.232 123.541 121.300 0.015 0.000 3.032 281 W HA 0.795 5.455 4.660 0.000 0.000 0.335 281 W C -1.669 174.840 176.519 -0.016 0.000 1.154 281 W CA -1.306 56.040 57.345 0.001 0.000 1.204 281 W CB 0.955 30.423 29.460 0.015 0.000 1.416 281 W HN 0.449 nan 8.180 nan 0.000 0.521 282 L N 4.688 125.995 121.223 0.141 0.000 2.265 282 L HA 0.521 4.861 4.340 0.000 0.000 0.288 282 L C -0.814 176.115 176.870 0.099 0.000 1.058 282 L CA -0.775 54.093 54.840 0.047 0.000 0.809 282 L CB 0.673 42.755 42.059 0.038 0.000 1.179 282 L HN 0.703 nan 8.230 nan 0.000 0.429 283 I N 7.646 128.241 120.570 0.042 0.000 2.354 283 I HA 0.281 4.451 4.170 0.000 0.000 0.286 283 I C -2.097 174.045 176.117 0.041 0.000 1.007 283 I CA -1.925 59.418 61.300 0.071 0.000 1.167 283 I CB 1.807 39.838 38.000 0.053 0.000 1.320 283 I HN 0.429 nan 8.210 nan 0.000 0.458 284 P HA 0.046 nan 4.420 nan 0.000 0.269 284 P C 0.322 177.654 177.300 0.053 0.000 1.209 284 P CA -0.146 62.980 63.100 0.044 0.000 0.776 284 P CB 0.544 32.270 31.700 0.043 0.000 0.876 285 G N 1.336 110.164 108.800 0.047 0.000 2.414 285 G HA2 0.305 4.265 3.960 0.000 0.000 0.236 285 G HA3 0.305 4.265 3.960 0.000 0.000 0.236 285 G C 0.948 175.895 174.900 0.078 0.000 1.293 285 G CA 0.234 45.367 45.100 0.054 0.000 0.869 285 G HN 0.900 nan 8.290 nan 0.000 0.556 286 G N 0.582 109.443 108.800 0.101 0.000 2.147 286 G HA2 -0.123 3.837 3.960 0.000 0.000 0.244 286 G HA3 -0.123 3.837 3.960 0.000 0.000 0.244 286 G C 0.353 175.398 174.900 0.242 0.000 1.005 286 G CA 0.739 45.959 45.100 0.201 0.000 0.713 286 G HN 1.237 nan 8.290 nan 0.000 0.515 287 T N -0.729 113.914 114.554 0.148 0.000 2.901 287 T HA 0.849 5.199 4.350 0.000 0.000 0.293 287 T C -0.178 174.575 174.700 0.089 0.000 1.084 287 T CA 0.127 62.296 62.100 0.115 0.000 1.008 287 T CB 2.250 71.161 68.868 0.071 0.000 1.170 287 T HN 1.538 nan 8.240 nan 0.000 0.509 288 A N 0.503 123.344 122.820 0.034 0.000 2.371 288 A HA 0.918 5.238 4.320 0.000 0.000 0.311 288 A C 0.007 177.604 177.584 0.022 0.000 1.068 288 A CA -0.605 51.460 52.037 0.046 0.000 0.744 288 A CB 1.443 20.432 19.000 -0.019 0.000 1.239 288 A HN 1.105 nan 8.150 nan 0.000 0.435 289 G N -0.383 108.498 108.800 0.134 0.000 2.630 289 G HA2 0.838 4.798 3.960 0.000 0.000 0.296 289 G HA3 0.838 4.798 3.960 0.000 0.000 0.296 289 G C -0.727 174.311 174.900 0.231 0.000 1.285 289 G CA -0.127 45.072 45.100 0.165 0.000 0.958 289 G HN 1.752 nan 8.290 nan 0.000 0.479 290 A N -0.927 122.059 122.820 0.277 0.000 2.422 290 A HA 0.912 5.232 4.320 0.000 0.000 0.302 290 A C -0.383 177.412 177.584 0.352 0.000 1.041 290 A CA -0.055 52.188 52.037 0.344 0.000 0.708 290 A CB 1.642 20.876 19.000 0.390 0.000 1.257 290 A HN 2.071 nan 8.150 nan 0.000 0.414 291 A N 1.191 124.173 122.820 0.269 0.000 2.386 291 A HA 0.799 5.119 4.320 0.000 0.000 0.311 291 A C -1.402 176.336 177.584 0.257 0.000 1.068 291 A CA -0.402 51.691 52.037 0.093 0.000 0.743 291 A CB 0.912 19.850 19.000 -0.105 0.000 1.258 291 A HN 1.473 nan 8.150 nan 0.000 0.429 292 F N 2.349 122.374 119.950 0.125 0.000 2.467 292 F HA 0.699 5.226 4.527 -0.000 0.000 0.336 292 F C -1.282 174.617 175.800 0.165 0.000 1.123 292 F CA -0.729 57.387 58.000 0.193 0.000 0.964 292 F CB 1.386 40.582 39.000 0.328 0.000 1.136 292 F HN 0.609 nan 8.300 nan 0.000 0.447 293 Y N 3.267 123.436 120.300 -0.218 0.000 2.534 293 Y HA 0.539 5.090 4.550 0.000 0.000 0.345 293 Y C -1.178 174.469 175.900 -0.421 0.000 1.031 293 Y CA -0.980 56.967 58.100 -0.255 0.000 1.022 293 Y CB 2.192 40.389 38.460 -0.438 0.000 1.292 293 Y HN 0.517 nan 8.280 nan 0.000 0.459 294 T N 6.689 120.639 114.554 -1.008 0.000 2.809 294 T HA 0.374 4.724 4.350 0.000 0.000 0.296 294 T C -0.927 173.106 174.700 -1.113 0.000 1.015 294 T CA -0.326 61.326 62.100 -0.747 0.000 0.954 294 T CB -0.318 68.377 68.868 -0.290 0.000 0.950 294 T HN 0.335 nan 8.240 nan 0.000 0.450 295 F N 2.682 122.268 119.950 -0.605 0.000 2.543 295 F HA 0.213 4.740 4.527 -0.000 0.000 0.375 295 F C 1.852 177.530 175.800 -0.204 0.000 1.075 295 F CA -0.128 57.635 58.000 -0.395 0.000 1.225 295 F CB 0.607 39.446 39.000 -0.267 0.000 1.099 295 F HN 0.433 nan 8.300 nan 0.000 0.561 296 R N 1.174 121.733 120.500 0.098 0.000 2.373 296 R HA 0.185 4.525 4.340 0.000 0.000 0.221 296 R C -0.264 176.140 176.300 0.173 0.000 0.893 296 R CA 0.137 56.299 56.100 0.103 0.000 1.049 296 R CB 0.624 30.968 30.300 0.074 0.000 1.119 296 R HN 0.618 nan 8.270 nan 0.000 0.535 297 Q N 0.599 120.569 119.800 0.284 0.000 2.379 297 Q HA 0.400 4.740 4.340 0.000 0.000 0.278 297 Q C -2.678 173.503 176.000 0.302 0.000 1.068 297 Q CA -2.035 53.923 55.803 0.259 0.000 0.816 297 Q CB 3.054 31.947 28.738 0.259 0.000 1.387 297 Q HN -0.078 nan 8.270 nan 0.000 0.413 298 P HA 0.489 nan 4.420 nan 0.000 0.279 298 P C 0.053 177.460 177.300 0.178 0.000 1.282 298 P CA 0.302 63.497 63.100 0.158 0.000 0.788 298 P CB 0.983 32.736 31.700 0.089 0.000 1.139 299 G N -1.841 107.041 108.800 0.137 0.000 2.362 299 G HA2 0.022 3.982 3.960 0.000 0.000 0.517 299 G HA3 0.022 3.982 3.960 0.000 0.000 0.517 299 G C -1.554 173.425 174.900 0.131 0.000 1.256 299 G CA -0.549 44.599 45.100 0.080 0.000 1.027 299 G HN 0.466 nan 8.290 nan 0.000 0.491 300 V N 0.617 120.552 119.914 0.034 0.000 2.472 300 V HA 0.720 4.840 4.120 0.000 0.000 0.290 300 V C -0.755 175.360 176.094 0.034 0.000 1.037 300 V CA -0.461 61.889 62.300 0.083 0.000 0.908 300 V CB 1.274 33.088 31.823 -0.015 0.000 0.985 300 V HN 0.657 nan 8.190 nan 0.000 0.454 301 Y N 1.919 122.271 120.300 0.088 0.000 2.425 301 Y HA 0.745 5.295 4.550 -0.000 0.000 0.344 301 Y C 0.355 176.377 175.900 0.202 0.000 0.969 301 Y CA -0.704 57.493 58.100 0.162 0.000 1.052 301 Y CB 2.019 40.641 38.460 0.271 0.000 1.215 301 Y HN 0.720 nan 8.280 nan 0.000 0.451 302 A N 2.283 125.298 122.820 0.326 0.000 2.303 302 A HA 0.626 4.946 4.320 0.000 0.000 0.317 302 A C -2.045 175.822 177.584 0.473 0.000 1.149 302 A CA -0.528 51.721 52.037 0.354 0.000 0.822 302 A CB 0.505 19.672 19.000 0.278 0.000 1.131 302 A HN 0.679 nan 8.150 nan 0.000 0.493 303 Y N 2.211 122.718 120.300 0.345 0.000 2.338 303 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 303 Y C -0.365 175.733 175.900 0.330 0.000 0.965 303 Y CA -0.773 57.511 58.100 0.308 0.000 1.208 303 Y CB 1.526 40.162 38.460 0.294 0.000 1.132 303 Y HN 0.844 nan 8.280 nan 0.000 0.469 304 V N 2.937 122.791 119.914 -0.100 0.000 3.141 304 V HA 0.596 4.716 4.120 0.000 0.000 0.312 304 V C -1.000 174.990 176.094 -0.173 0.000 1.157 304 V CA -1.188 61.049 62.300 -0.104 0.000 1.041 304 V CB 2.067 33.741 31.823 -0.248 0.000 1.071 304 V HN 0.786 nan 8.190 nan 0.000 0.441 305 N N 1.113 119.724 118.700 -0.147 0.000 2.408 305 N HA 0.152 4.892 4.740 0.000 0.000 0.257 305 N C 0.315 175.700 175.510 -0.208 0.000 1.064 305 N CA -0.059 52.904 53.050 -0.144 0.000 0.952 305 N CB 0.453 38.858 38.487 -0.137 0.000 1.093 305 N HN 0.962 nan 8.380 nan 0.000 0.490 306 H N 3.187 122.126 119.070 -0.218 0.000 2.682 306 H HA 0.012 4.568 4.556 -0.000 0.000 0.293 306 H C -0.452 174.784 175.328 -0.152 0.000 1.080 306 H CA 0.296 56.225 56.048 -0.197 0.000 1.189 306 H CB -0.279 29.335 29.762 -0.247 0.000 1.311 306 H HN 0.613 nan 8.280 nan 0.000 0.599 307 N N 0.740 119.373 118.700 -0.112 0.000 2.589 307 N HA 0.071 4.811 4.740 0.000 0.000 0.232 307 N C 1.116 176.533 175.510 -0.155 0.000 1.015 307 N CA -0.352 52.651 53.050 -0.079 0.000 0.931 307 N CB 0.534 38.977 38.487 -0.073 0.000 1.150 307 N HN 0.167 nan 8.380 nan 0.000 0.512 308 L N 3.116 124.247 121.223 -0.154 0.000 2.189 308 L HA -0.203 4.137 4.340 0.000 0.000 0.214 308 L C 1.765 178.621 176.870 -0.024 0.000 1.097 308 L CA 1.015 55.792 54.840 -0.104 0.000 0.764 308 L CB -0.351 41.714 42.059 0.010 0.000 0.900 308 L HN 0.721 nan 8.230 nan 0.000 0.436 309 I N -0.325 120.221 120.570 -0.041 0.000 2.233 309 I HA -0.232 3.938 4.170 0.000 0.000 0.243 309 I C 2.420 178.484 176.117 -0.089 0.000 1.093 309 I CA 1.245 62.525 61.300 -0.034 0.000 1.380 309 I CB -0.253 37.725 38.000 -0.036 0.000 1.067 309 I HN 0.246 nan 8.210 nan 0.000 0.413 310 E N 0.917 121.040 120.200 -0.129 0.000 2.153 310 E HA -0.195 4.155 4.350 0.000 0.000 0.194 310 E C 2.263 178.706 176.600 -0.262 0.000 0.988 310 E CA 1.226 57.523 56.400 -0.172 0.000 0.811 310 E CB -0.083 29.522 29.700 -0.159 0.000 0.746 310 E HN 0.517 nan 8.360 nan 0.000 0.466 311 A N 0.569 123.180 122.820 -0.348 0.000 1.832 311 A HA -0.090 4.230 4.320 0.000 0.000 0.214 311 A C 1.655 178.870 177.584 -0.615 0.000 1.204 311 A CA 0.994 52.673 52.037 -0.595 0.000 0.606 311 A CB -0.543 17.944 19.000 -0.854 0.000 0.849 311 A HN 0.179 nan 8.150 nan 0.000 0.445 312 F N -0.291 119.579 119.950 -0.134 0.000 2.743 312 F HA 0.169 4.696 4.527 0.000 0.000 0.297 312 F C 2.149 177.895 175.800 -0.090 0.000 1.131 312 F CA 0.662 58.603 58.000 -0.099 0.000 1.426 312 F CB 0.268 39.219 39.000 -0.081 0.000 1.116 312 F HN 0.174 nan 8.300 nan 0.000 0.583 313 E N -0.823 119.386 120.200 0.015 0.000 2.332 313 E HA 0.159 4.509 4.350 0.000 0.000 0.202 313 E C 1.798 178.349 176.600 -0.082 0.000 0.877 313 E CA 0.454 56.843 56.400 -0.019 0.000 0.979 313 E CB 0.019 29.704 29.700 -0.024 0.000 0.969 313 E HN 0.231 nan 8.360 nan 0.000 0.495 314 L N -0.622 120.524 121.223 -0.127 0.000 2.513 314 L HA 0.303 4.643 4.340 0.000 0.000 0.222 314 L C 1.380 178.156 176.870 -0.157 0.000 1.096 314 L CA 1.086 55.830 54.840 -0.161 0.000 0.857 314 L CB 0.254 42.212 42.059 -0.169 0.000 1.026 314 L HN 0.287 nan 8.230 nan 0.000 0.469 315 G N -1.105 107.575 108.800 -0.201 0.000 2.175 315 G HA2 -0.151 3.809 3.960 0.000 0.000 0.182 315 G HA3 -0.151 3.809 3.960 0.000 0.000 0.182 315 G C 0.601 175.228 174.900 -0.455 0.000 1.003 315 G CA -0.069 44.888 45.100 -0.238 0.000 0.666 315 G HN 0.469 nan 8.290 nan 0.000 0.506 316 A N 0.104 122.573 122.820 -0.584 0.000 3.091 316 A HA 0.859 5.179 4.320 0.000 0.000 0.264 316 A C 0.728 177.690 177.584 -1.036 0.000 1.673 316 A CA 1.203 52.618 52.037 -1.038 0.000 1.362 316 A CB -0.650 17.938 19.000 -0.687 0.000 1.137 316 A HN 2.094 nan 8.150 nan 0.000 0.617 317 A N 0.100 122.427 122.820 -0.823 0.000 2.517 317 A HA 0.811 5.131 4.320 0.000 0.000 0.297 317 A C -0.074 177.533 177.584 0.038 0.000 1.050 317 A CA 0.087 51.957 52.037 -0.279 0.000 0.694 317 A CB 1.129 19.936 19.000 -0.321 0.000 1.277 317 A HN 1.422 nan 8.150 nan 0.000 0.400 318 G N 0.059 109.079 108.800 0.366 0.000 2.680 318 G HA2 0.694 4.654 3.960 0.000 0.000 0.290 318 G HA3 0.694 4.654 3.960 0.000 0.000 0.290 318 G C -1.218 173.937 174.900 0.425 0.000 1.355 318 G CA -0.517 44.760 45.100 0.294 0.000 0.903 318 G HN 0.818 nan 8.290 nan 0.000 0.474 319 H N -1.164 117.957 119.070 0.084 0.000 2.731 319 H HA 0.529 5.085 4.556 0.000 0.000 0.368 319 H C -1.494 173.832 175.328 -0.003 0.000 1.168 319 H CA -0.590 55.527 56.048 0.115 0.000 1.181 319 H CB 2.853 32.675 29.762 0.099 0.000 1.743 319 H HN 0.248 nan 8.280 nan 0.000 0.547 320 F N 1.756 121.829 119.950 0.204 0.000 2.496 320 F HA 0.276 4.803 4.527 0.000 0.000 0.341 320 F C -0.377 175.452 175.800 0.049 0.000 1.134 320 F CA -0.772 57.269 58.000 0.068 0.000 0.968 320 F CB 1.191 40.245 39.000 0.091 0.000 1.205 320 F HN 0.226 nan 8.300 nan 0.000 0.436 321 K N 4.347 124.862 120.400 0.192 0.000 2.264 321 K HA 0.560 4.880 4.320 0.000 0.000 0.277 321 K C -1.048 175.588 176.600 0.061 0.000 1.067 321 K CA -0.474 55.889 56.287 0.126 0.000 0.900 321 K CB 1.549 34.103 32.500 0.090 0.000 1.124 321 K HN 0.269 nan 8.250 nan 0.000 0.469 322 V N 3.042 122.968 119.914 0.020 0.000 2.417 322 V HA 0.251 4.371 4.120 0.000 0.000 0.291 322 V C 0.396 176.490 176.094 -0.000 0.000 1.024 322 V CA -0.826 61.415 62.300 -0.098 0.000 0.861 322 V CB 1.513 33.124 31.823 -0.353 0.000 0.985 322 V HN 0.863 nan 8.190 nan 0.000 0.436 323 T N 1.265 115.818 114.554 -0.002 0.000 2.912 323 T HA 0.941 5.291 4.350 0.000 0.000 0.280 323 T C 0.208 174.926 174.700 0.029 0.000 0.989 323 T CA 0.027 62.142 62.100 0.025 0.000 0.995 323 T CB 1.842 70.727 68.868 0.027 0.000 1.077 323 T HN 1.727 nan 8.240 nan 0.000 0.531 324 G N 0.316 109.139 108.800 0.038 0.000 2.347 324 G HA2 0.266 4.226 3.960 0.000 0.000 0.341 324 G HA3 0.266 4.226 3.960 0.000 0.000 0.341 324 G C -1.258 173.670 174.900 0.046 0.000 1.287 324 G CA -0.886 44.239 45.100 0.042 0.000 0.984 324 G HN 0.793 nan 8.290 nan 0.000 0.526 325 E N 0.000 120.227 120.200 0.045 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.426 56.400 0.043 0.000 0.976 325 E CB 0.000 29.722 29.700 0.036 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440