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 2haw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKILIFGHQ NPDTDTICSA IAYADLKNKL GFNAEPVRLG QVNGETQYAL DATA SEQUENCE DYFKQESPRL VETAANEVNG VILVDHNERQ QSIKDIEEVQ VLEVIDHHRI DATA SEQUENCE ANFETAEPLY YRAEPVGCTA TILNKMYKEN NVKIEKEIAG LMLSAIISDS DATA SEQUENCE LLFKSPTCTD QDVAAAKELA EIAGVDAEEY GLNMLKAGAD LSKKTVEELI DATA SEQUENCE SLDAKEFTLG SKKVEIAQVN TVDIEDVKKR QAELEAVISK VVAEKNLDLF DATA SEQUENCE LLVITDILEN DSLALAIGNE AAKVEKAFNV TLENNTALLK GVVSRKKQVV DATA SEQUENCE PVLTDAMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 3.786 124.012 120.200 0.045 0.000 2.465 2 E HA 0.050 4.400 4.350 -0.000 0.000 0.260 2 E C -0.792 175.830 176.600 0.036 0.000 0.980 2 E CA 0.198 56.619 56.400 0.035 0.000 0.927 2 E CB 0.758 30.477 29.700 0.031 0.000 0.934 2 E HN 0.598 nan 8.360 nan 0.000 0.459 3 K N 5.251 125.667 120.400 0.027 0.000 2.218 3 K HA 0.277 4.597 4.320 -0.000 0.000 0.276 3 K C -0.188 176.425 176.600 0.022 0.000 1.022 3 K CA -0.447 55.855 56.287 0.025 0.000 0.946 3 K CB 0.479 32.994 32.500 0.025 0.000 1.000 3 K HN 0.555 nan 8.250 nan 0.000 0.468 4 I N 1.266 121.843 120.570 0.012 0.000 2.892 4 I HA 0.446 4.616 4.170 -0.000 0.000 0.306 4 I C -1.170 174.964 176.117 0.029 0.000 1.078 4 I CA -1.269 60.036 61.300 0.009 0.000 1.032 4 I CB 1.651 39.627 38.000 -0.039 0.000 1.229 4 I HN 0.397 nan 8.210 nan 0.000 0.435 5 L N 4.514 125.783 121.223 0.077 0.000 2.325 5 L HA 0.610 4.950 4.340 -0.000 0.000 0.278 5 L C -0.580 176.349 176.870 0.099 0.000 1.023 5 L CA -0.742 54.186 54.840 0.147 0.000 0.811 5 L CB 1.977 44.208 42.059 0.286 0.000 1.249 5 L HN 0.511 nan 8.230 nan 0.000 0.431 6 I N 3.001 123.630 120.570 0.098 0.000 2.465 6 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 6 I C -0.964 175.216 176.117 0.105 0.000 1.014 6 I CA -0.508 60.771 61.300 -0.035 0.000 1.093 6 I CB 1.618 39.598 38.000 -0.033 0.000 1.267 6 I HN 0.446 nan 8.210 nan 0.000 0.431 7 F N 2.933 122.937 119.950 0.090 0.000 2.693 7 F HA 0.867 5.394 4.527 -0.000 0.000 0.309 7 F C 0.029 175.911 175.800 0.137 0.000 1.129 7 F CA -0.847 57.200 58.000 0.078 0.000 0.948 7 F CB 0.713 39.744 39.000 0.052 0.000 1.315 7 F HN 0.435 nan 8.300 nan 0.000 0.447 8 G N -0.691 108.256 108.800 0.245 0.000 2.736 8 G HA2 0.507 4.467 3.960 -0.000 0.000 0.229 8 G HA3 0.507 4.467 3.960 -0.000 0.000 0.229 8 G C -1.144 173.610 174.900 -0.244 0.000 1.380 8 G CA -0.582 44.569 45.100 0.086 0.000 1.040 8 G HN 1.056 nan 8.290 nan 0.000 0.568 9 H N -1.074 117.790 119.070 -0.343 0.000 2.603 9 H HA 0.470 5.026 4.556 -0.000 0.000 0.370 9 H C 0.334 175.528 175.328 -0.225 0.000 1.225 9 H CA -0.568 55.164 56.048 -0.527 0.000 1.410 9 H CB 0.132 29.682 29.762 -0.352 0.000 1.495 9 H HN 0.417 nan 8.280 nan 0.000 0.602 10 Q N 0.786 120.569 119.800 -0.029 0.000 2.414 10 Q HA -0.046 4.294 4.340 -0.000 0.000 0.288 10 Q C -0.131 175.941 176.000 0.119 0.000 1.086 10 Q CA 0.232 56.040 55.803 0.009 0.000 0.943 10 Q CB 0.148 28.872 28.738 -0.022 0.000 1.282 10 Q HN 0.690 nan 8.270 nan 0.000 0.438 11 N N 0.214 118.956 118.700 0.069 0.000 2.671 11 N HA -0.113 4.627 4.740 -0.000 0.000 0.261 11 N C -2.602 172.998 175.510 0.150 0.000 1.053 11 N CA 0.336 53.443 53.050 0.094 0.000 0.732 11 N CB -1.167 37.367 38.487 0.078 0.000 0.887 11 N HN 0.396 nan 8.380 nan 0.000 0.546 12 P HA 0.076 nan 4.420 nan 0.000 0.268 12 P C 0.027 177.349 177.300 0.036 0.000 1.205 12 P CA 0.295 63.368 63.100 -0.045 0.000 0.771 12 P CB 0.700 32.364 31.700 -0.060 0.000 0.858 13 D N 0.552 120.973 120.400 0.035 0.000 2.569 13 D HA 0.206 4.846 4.640 -0.000 0.000 0.266 13 D C 1.037 177.369 176.300 0.055 0.000 1.164 13 D CA -0.603 53.452 54.000 0.092 0.000 1.071 13 D CB -0.626 40.285 40.800 0.184 0.000 1.183 13 D HN 0.127 nan 8.370 nan 0.000 0.613 14 T N -0.862 113.738 114.554 0.077 0.000 2.746 14 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 14 T C 1.143 175.885 174.700 0.069 0.000 1.039 14 T CA 1.790 63.935 62.100 0.076 0.000 1.142 14 T CB -0.381 68.537 68.868 0.084 0.000 0.866 14 T HN 0.540 nan 8.240 nan 0.000 0.444 15 D N 0.524 120.972 120.400 0.081 0.000 2.117 15 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 15 D C 2.277 178.609 176.300 0.053 0.000 0.987 15 D CA 1.148 55.194 54.000 0.077 0.000 0.829 15 D CB -0.404 40.472 40.800 0.128 0.000 0.961 15 D HN 0.208 nan 8.370 nan 0.000 0.460 16 T N 0.012 114.568 114.554 0.003 0.000 2.788 16 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 16 T C 1.781 176.467 174.700 -0.022 0.000 1.044 16 T CA 0.543 62.592 62.100 -0.086 0.000 1.139 16 T CB 0.021 68.624 68.868 -0.443 0.000 0.867 16 T HN 0.129 nan 8.240 nan 0.000 0.454 17 I N 0.483 121.054 120.570 0.001 0.000 2.235 17 I HA -0.063 4.107 4.170 -0.000 0.000 0.241 17 I C 2.656 178.808 176.117 0.058 0.000 1.085 17 I CA 0.913 62.234 61.300 0.036 0.000 1.378 17 I CB -1.323 36.704 38.000 0.044 0.000 1.076 17 I HN 0.324 nan 8.210 nan 0.000 0.415 18 C N 0.373 119.709 119.300 0.060 0.000 2.457 18 C HA -0.053 4.407 4.460 -0.000 0.000 0.278 18 C C 3.134 178.164 174.990 0.066 0.000 1.309 18 C CA 0.755 59.810 59.018 0.063 0.000 1.735 18 C CB -0.823 26.952 27.740 0.057 0.000 1.992 18 C HN 0.477 nan 8.230 nan 0.000 0.493 19 S N 0.946 116.683 115.700 0.061 0.000 2.406 19 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 19 S C 2.155 176.817 174.600 0.104 0.000 1.020 19 S CA 1.135 59.376 58.200 0.067 0.000 0.965 19 S CB -0.322 62.901 63.200 0.038 0.000 0.798 19 S HN 0.703 nan 8.310 nan 0.000 0.488 20 A N 1.564 124.441 122.820 0.096 0.000 1.898 20 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 20 A C 2.034 179.685 177.584 0.113 0.000 1.181 20 A CA 1.096 53.200 52.037 0.111 0.000 0.620 20 A CB -0.653 18.410 19.000 0.107 0.000 0.819 20 A HN 0.471 nan 8.150 nan 0.000 0.442 21 I N -0.308 120.322 120.570 0.100 0.000 2.226 21 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 21 I C 2.964 179.155 176.117 0.123 0.000 1.100 21 I CA 1.095 62.453 61.300 0.095 0.000 1.374 21 I CB -0.284 37.766 38.000 0.082 0.000 1.057 21 I HN 0.364 nan 8.210 nan 0.000 0.413 22 A N -0.114 122.795 122.820 0.149 0.000 1.898 22 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 22 A C 2.310 180.058 177.584 0.273 0.000 1.181 22 A CA 1.401 53.579 52.037 0.235 0.000 0.620 22 A CB -0.893 18.249 19.000 0.236 0.000 0.819 22 A HN 0.467 nan 8.150 nan 0.000 0.442 23 Y N 0.581 120.903 120.300 0.036 0.000 2.314 23 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 23 Y C 2.667 178.537 175.900 -0.050 0.000 1.129 23 Y CA 0.388 58.459 58.100 -0.050 0.000 1.201 23 Y CB -0.830 37.594 38.460 -0.060 0.000 0.999 23 Y HN 0.319 nan 8.280 nan 0.000 0.541 24 A N -0.198 122.642 122.820 0.032 0.000 1.933 24 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 24 A C 2.029 179.607 177.584 -0.010 0.000 1.175 24 A CA 1.911 53.919 52.037 -0.048 0.000 0.628 24 A CB -0.989 18.015 19.000 0.006 0.000 0.814 24 A HN 0.514 nan 8.150 nan 0.000 0.444 25 D N -0.635 119.804 120.400 0.065 0.000 2.117 25 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 25 D C 1.758 178.092 176.300 0.057 0.000 0.987 25 D CA 1.444 55.502 54.000 0.097 0.000 0.829 25 D CB -0.174 40.735 40.800 0.182 0.000 0.961 25 D HN 0.246 nan 8.370 nan 0.000 0.460 26 L N 0.521 121.722 121.223 -0.036 0.000 2.046 26 L HA -0.098 4.241 4.340 -0.000 0.000 0.208 26 L C 1.877 178.688 176.870 -0.098 0.000 1.077 26 L CA 1.710 56.411 54.840 -0.231 0.000 0.747 26 L CB -0.592 41.168 42.059 -0.497 0.000 0.896 26 L HN -0.093 nan 8.230 nan 0.000 0.432 27 K N -0.012 120.310 120.400 -0.131 0.000 2.057 27 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 27 K C 1.958 178.613 176.600 0.091 0.000 1.049 27 K CA 1.417 57.670 56.287 -0.056 0.000 0.931 27 K CB -0.785 31.576 32.500 -0.231 0.000 0.714 27 K HN 0.425 nan 8.250 nan 0.000 0.440 28 N N 0.905 119.620 118.700 0.025 0.000 2.270 28 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 28 N C 1.514 177.028 175.510 0.006 0.000 1.016 28 N CA 0.734 53.797 53.050 0.021 0.000 0.870 28 N CB 0.029 38.524 38.487 0.014 0.000 0.979 28 N HN 0.110 nan 8.380 nan 0.000 0.431 29 K N 0.867 121.280 120.400 0.022 0.000 2.211 29 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 29 K C 1.625 178.224 176.600 -0.000 0.000 1.050 29 K CA 0.385 56.685 56.287 0.021 0.000 0.945 29 K CB -0.133 32.404 32.500 0.061 0.000 0.732 29 K HN 0.277 nan 8.250 nan 0.000 0.451 30 L N -0.316 120.918 121.223 0.017 0.000 2.591 30 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 30 L C 1.039 177.760 176.870 -0.249 0.000 1.133 30 L CA 0.414 55.253 54.840 -0.002 0.000 0.880 30 L CB -0.027 42.145 42.059 0.188 0.000 1.033 30 L HN 0.354 nan 8.230 nan 0.000 0.450 31 G N -1.039 107.600 108.800 -0.268 0.000 2.163 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.213 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.213 31 G C 0.151 174.695 174.900 -0.595 0.000 0.991 31 G CA -0.439 44.406 45.100 -0.426 0.000 0.653 31 G HN 0.161 nan 8.290 nan 0.000 0.518 32 F N 0.108 120.018 119.950 -0.067 0.000 2.266 32 F HA 0.585 5.112 4.527 -0.000 0.000 0.306 32 F C 1.164 176.924 175.800 -0.067 0.000 1.016 32 F CA -0.357 57.598 58.000 -0.075 0.000 1.127 32 F CB 0.652 39.587 39.000 -0.108 0.000 1.735 32 F HN 0.026 nan 8.300 nan 0.000 0.540 33 N N -0.020 118.769 118.700 0.149 0.000 2.675 33 N HA 0.571 5.311 4.740 -0.000 0.000 0.254 33 N C -1.964 173.564 175.510 0.030 0.000 1.224 33 N CA -0.103 52.980 53.050 0.055 0.000 0.777 33 N CB 0.588 39.101 38.487 0.045 0.000 1.256 33 N HN 0.651 nan 8.380 nan 0.000 0.531 34 A N 2.178 125.002 122.820 0.007 0.000 2.401 34 A HA 0.542 4.862 4.320 -0.000 0.000 0.310 34 A C -0.965 176.619 177.584 0.000 0.000 1.075 34 A CA -0.595 51.429 52.037 -0.022 0.000 0.746 34 A CB 1.747 20.692 19.000 -0.090 0.000 1.277 34 A HN 0.642 nan 8.150 nan 0.000 0.425 35 E N 2.543 122.754 120.200 0.017 0.000 2.234 35 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 35 E C -2.814 173.821 176.600 0.058 0.000 0.877 35 E CA -2.274 54.148 56.400 0.036 0.000 0.758 35 E CB 2.417 32.143 29.700 0.043 0.000 1.170 35 E HN 0.434 nan 8.360 nan 0.000 0.415 36 P HA 0.106 nan 4.420 nan 0.000 0.280 36 P C -0.651 176.709 177.300 0.101 0.000 1.244 36 P CA -0.289 62.864 63.100 0.089 0.000 0.784 36 P CB 1.214 32.961 31.700 0.078 0.000 0.913 37 V N 1.128 121.130 119.914 0.146 0.000 3.158 37 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 37 V C -0.482 175.677 176.094 0.108 0.000 1.181 37 V CA -1.284 61.080 62.300 0.106 0.000 1.054 37 V CB 2.237 34.108 31.823 0.079 0.000 1.085 37 V HN 0.714 nan 8.190 nan 0.000 0.446 38 R N 0.689 121.210 120.500 0.036 0.000 2.837 38 R HA 0.721 5.061 4.340 -0.000 0.000 0.271 38 R C -0.761 175.507 176.300 -0.054 0.000 0.993 38 R CA -0.935 55.173 56.100 0.012 0.000 0.931 38 R CB 2.134 32.442 30.300 0.013 0.000 1.206 38 R HN 0.652 nan 8.270 nan 0.000 0.474 39 L N 0.146 121.328 121.223 -0.068 0.000 2.693 39 L HA 0.426 4.765 4.340 -0.000 0.000 0.235 39 L C 0.560 177.396 176.870 -0.057 0.000 1.127 39 L CA 0.239 55.017 54.840 -0.103 0.000 0.914 39 L CB 0.896 42.878 42.059 -0.127 0.000 1.193 39 L HN 0.968 nan 8.230 nan 0.000 0.502 40 G N -0.320 108.461 108.800 -0.031 0.000 2.606 40 G HA2 0.321 4.281 3.960 -0.000 0.000 0.300 40 G HA3 0.321 4.281 3.960 -0.000 0.000 0.300 40 G C -1.478 173.422 174.900 0.001 0.000 1.360 40 G CA -0.567 44.526 45.100 -0.012 0.000 0.783 40 G HN 0.054 nan 8.290 nan 0.000 0.484 41 Q N -0.357 119.449 119.800 0.010 0.000 2.394 41 Q HA 0.518 4.858 4.340 -0.000 0.000 0.248 41 Q C -0.490 175.525 176.000 0.025 0.000 0.992 41 Q CA -0.486 55.327 55.803 0.017 0.000 0.888 41 Q CB 1.548 30.297 28.738 0.019 0.000 1.257 41 Q HN 0.207 nan 8.270 nan 0.000 0.462 42 V N 3.267 123.199 119.914 0.030 0.000 2.555 42 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 42 V C 0.330 176.452 176.094 0.046 0.000 1.044 42 V CA -0.472 61.852 62.300 0.041 0.000 1.026 42 V CB 0.252 32.102 31.823 0.047 0.000 0.981 42 V HN 0.977 nan 8.190 nan 0.000 0.480 43 N N 4.098 122.829 118.700 0.051 0.000 2.379 43 N HA 0.270 5.010 4.740 -0.000 0.000 0.260 43 N C 1.253 176.799 175.510 0.060 0.000 1.254 43 N CA 0.080 53.160 53.050 0.051 0.000 0.958 43 N CB 0.629 39.147 38.487 0.051 0.000 1.208 43 N HN 0.496 nan 8.380 nan 0.000 0.532 44 G N -1.253 107.580 108.800 0.054 0.000 2.448 44 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 44 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 44 G C 1.086 176.037 174.900 0.086 0.000 1.135 44 G CA 0.440 45.580 45.100 0.067 0.000 0.784 44 G HN 0.793 nan 8.290 nan 0.000 0.543 45 E N 0.186 120.420 120.200 0.057 0.000 2.047 45 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 45 E C 2.472 179.145 176.600 0.121 0.000 0.987 45 E CA 1.452 57.881 56.400 0.048 0.000 0.799 45 E CB -0.064 29.642 29.700 0.011 0.000 0.752 45 E HN 0.351 nan 8.360 nan 0.000 0.449 46 T N 0.718 115.337 114.554 0.110 0.000 2.788 46 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 46 T C 1.803 176.597 174.700 0.158 0.000 1.044 46 T CA 1.428 63.607 62.100 0.132 0.000 1.139 46 T CB -0.251 68.674 68.868 0.096 0.000 0.867 46 T HN 0.116 nan 8.240 nan 0.000 0.454 47 Q N 0.258 120.140 119.800 0.137 0.000 2.124 47 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 47 Q C 1.848 177.945 176.000 0.162 0.000 0.977 47 Q CA 1.467 57.347 55.803 0.128 0.000 0.850 47 Q CB -0.654 28.143 28.738 0.099 0.000 0.901 47 Q HN 0.717 nan 8.270 nan 0.000 0.429 48 Y N -0.268 120.080 120.300 0.080 0.000 2.165 48 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 48 Y C 1.973 177.986 175.900 0.188 0.000 1.155 48 Y CA 1.935 60.092 58.100 0.096 0.000 1.164 48 Y CB -0.415 38.062 38.460 0.029 0.000 0.978 48 Y HN 0.211 nan 8.280 nan 0.000 0.513 49 A N 0.065 123.131 122.820 0.410 0.000 1.873 49 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 49 A C 2.239 180.059 177.584 0.395 0.000 1.186 49 A CA 1.667 54.004 52.037 0.500 0.000 0.616 49 A CB -1.083 18.185 19.000 0.447 0.000 0.823 49 A HN 0.536 nan 8.150 nan 0.000 0.442 50 L N -0.421 120.953 121.223 0.251 0.000 2.046 50 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 50 L C 2.104 179.050 176.870 0.127 0.000 1.077 50 L CA 1.473 56.426 54.840 0.188 0.000 0.747 50 L CB -0.671 41.464 42.059 0.127 0.000 0.896 50 L HN 0.309 nan 8.230 nan 0.000 0.432 51 D N -0.902 119.535 120.400 0.062 0.000 2.097 51 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 51 D C 1.939 178.177 176.300 -0.103 0.000 0.984 51 D CA 1.227 55.207 54.000 -0.032 0.000 0.826 51 D CB -0.299 40.453 40.800 -0.080 0.000 0.973 51 D HN 0.247 nan 8.370 nan 0.000 0.460 52 Y N -0.020 120.114 120.300 -0.276 0.000 2.128 52 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 52 Y C 1.636 177.204 175.900 -0.554 0.000 1.154 52 Y CA 1.557 59.376 58.100 -0.468 0.000 1.149 52 Y CB -0.271 37.874 38.460 -0.525 0.000 0.976 52 Y HN -0.094 nan 8.280 nan 0.000 0.505 53 F N 0.129 120.152 119.950 0.122 0.000 2.693 53 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 53 F C 0.643 176.440 175.800 -0.005 0.000 1.097 53 F CA 0.012 58.041 58.000 0.049 0.000 1.330 53 F CB -0.080 38.967 39.000 0.079 0.000 1.067 53 F HN -0.208 nan 8.300 nan 0.000 0.565 54 K N 0.849 121.285 120.400 0.059 0.000 3.096 54 K HA -0.192 4.128 4.320 -0.000 0.000 0.266 54 K C -0.594 176.044 176.600 0.064 0.000 1.043 54 K CA 0.188 56.490 56.287 0.026 0.000 0.758 54 K CB -1.266 31.226 32.500 -0.013 0.000 1.260 54 K HN 0.222 nan 8.250 nan 0.000 0.481 55 Q N 0.626 120.483 119.800 0.096 0.000 2.301 55 Q HA 0.328 4.668 4.340 -0.000 0.000 0.267 55 Q C 0.002 176.043 176.000 0.069 0.000 1.035 55 Q CA -0.518 55.337 55.803 0.087 0.000 0.856 55 Q CB 1.476 30.281 28.738 0.112 0.000 1.337 55 Q HN 0.186 nan 8.270 nan 0.000 0.450 56 E N 0.604 120.838 120.200 0.056 0.000 2.349 56 E HA 0.188 4.538 4.350 -0.000 0.000 0.265 56 E C -0.390 176.242 176.600 0.053 0.000 1.064 56 E CA -0.233 56.195 56.400 0.047 0.000 0.886 56 E CB 1.261 30.983 29.700 0.037 0.000 1.036 56 E HN 0.402 nan 8.360 nan 0.000 0.413 57 S N 2.662 118.391 115.700 0.047 0.000 2.528 57 S HA 0.203 4.673 4.470 -0.000 0.000 0.277 57 S C -2.244 172.381 174.600 0.042 0.000 1.297 57 S CA -1.423 56.806 58.200 0.048 0.000 1.052 57 S CB 0.324 63.549 63.200 0.042 0.000 0.917 57 S HN 0.171 nan 8.310 nan 0.000 0.492 58 P HA 0.094 nan 4.420 nan 0.000 0.268 58 P C -0.360 176.960 177.300 0.034 0.000 1.208 58 P CA -0.225 62.903 63.100 0.046 0.000 0.777 58 P CB 0.337 32.071 31.700 0.056 0.000 0.875 59 R N 1.839 122.358 120.500 0.031 0.000 2.570 59 R HA 0.111 4.451 4.340 -0.000 0.000 0.277 59 R C -0.276 176.029 176.300 0.008 0.000 1.039 59 R CA -0.389 55.722 56.100 0.018 0.000 1.065 59 R CB -0.162 30.149 30.300 0.018 0.000 0.964 59 R HN 0.330 nan 8.270 nan 0.000 0.428 60 L N 6.450 127.672 121.223 -0.002 0.000 2.331 60 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 60 L C -0.780 176.069 176.870 -0.035 0.000 1.106 60 L CA -0.013 54.816 54.840 -0.019 0.000 0.824 60 L CB 1.313 43.364 42.059 -0.014 0.000 1.142 60 L HN 0.479 nan 8.230 nan 0.000 0.443 61 V N 1.771 121.645 119.914 -0.067 0.000 3.001 61 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 61 V C 0.270 176.297 176.094 -0.112 0.000 1.099 61 V CA -0.503 61.745 62.300 -0.087 0.000 0.989 61 V CB 1.765 33.520 31.823 -0.114 0.000 1.040 61 V HN 0.848 nan 8.190 nan 0.000 0.434 62 E N 0.996 121.141 120.200 -0.093 0.000 2.372 62 E HA 0.205 4.555 4.350 -0.000 0.000 0.201 62 E C 0.371 176.909 176.600 -0.104 0.000 0.938 62 E CA 0.991 57.337 56.400 -0.090 0.000 0.944 62 E CB 0.931 30.599 29.700 -0.054 0.000 0.937 62 E HN 0.978 nan 8.360 nan 0.000 0.495 63 T N -3.109 111.387 114.554 -0.097 0.000 2.864 63 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 63 T C 0.250 174.901 174.700 -0.081 0.000 1.166 63 T CA -0.479 61.572 62.100 -0.083 0.000 1.007 63 T CB 1.940 70.784 68.868 -0.040 0.000 1.219 63 T HN -0.078 nan 8.240 nan 0.000 0.506 64 A N 0.067 122.859 122.820 -0.046 0.000 2.138 64 A HA 0.734 5.054 4.320 -0.000 0.000 0.203 64 A C 2.193 179.795 177.584 0.029 0.000 1.286 64 A CA 0.702 52.741 52.037 0.002 0.000 0.929 64 A CB -0.751 18.293 19.000 0.073 0.000 0.975 64 A HN 1.211 nan 8.150 nan 0.000 0.480 65 A N 1.790 124.625 122.820 0.025 0.000 2.067 65 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 65 A C 1.607 179.203 177.584 0.020 0.000 1.158 65 A CA 1.625 53.679 52.037 0.029 0.000 0.661 65 A CB -1.044 17.971 19.000 0.024 0.000 0.801 65 A HN 0.838 nan 8.150 nan 0.000 0.452 66 N N -0.820 117.886 118.700 0.011 0.000 2.459 66 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 66 N C 1.305 176.822 175.510 0.012 0.000 1.046 66 N CA 1.264 54.319 53.050 0.009 0.000 0.904 66 N CB -0.082 38.406 38.487 0.002 0.000 0.964 66 N HN 0.643 nan 8.380 nan 0.000 0.444 67 E N -0.046 120.165 120.200 0.018 0.000 2.256 67 E HA 0.103 4.453 4.350 -0.000 0.000 0.198 67 E C 0.334 176.951 176.600 0.029 0.000 0.908 67 E CA 0.435 56.848 56.400 0.022 0.000 0.915 67 E CB 0.837 30.552 29.700 0.025 0.000 0.890 67 E HN 0.285 nan 8.360 nan 0.000 0.484 68 V N -1.524 118.413 119.914 0.039 0.000 3.181 68 V HA 0.415 4.535 4.120 -0.000 0.000 0.308 68 V C -0.148 175.972 176.094 0.043 0.000 1.214 68 V CA -0.981 61.344 62.300 0.043 0.000 1.053 68 V CB 1.942 33.800 31.823 0.058 0.000 1.069 68 V HN -0.115 nan 8.190 nan 0.000 0.441 69 N N 0.572 119.294 118.700 0.038 0.000 2.388 69 N HA 0.293 5.033 4.740 -0.000 0.000 0.176 69 N C 0.505 176.041 175.510 0.042 0.000 1.062 69 N CA 1.233 54.304 53.050 0.036 0.000 0.895 69 N CB 0.964 39.466 38.487 0.025 0.000 1.018 69 N HN 1.072 nan 8.380 nan 0.000 0.456 70 G N 0.351 109.177 108.800 0.042 0.000 2.571 70 G HA2 0.573 4.532 3.960 -0.000 0.000 0.304 70 G HA3 0.573 4.532 3.960 -0.000 0.000 0.304 70 G C -0.795 174.132 174.900 0.045 0.000 1.314 70 G CA -0.414 44.708 45.100 0.037 0.000 0.975 70 G HN -0.020 nan 8.290 nan 0.000 0.485 71 V N -0.837 119.100 119.914 0.038 0.000 3.130 71 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 71 V C -0.687 175.348 176.094 -0.099 0.000 1.158 71 V CA -1.303 61.000 62.300 0.004 0.000 1.029 71 V CB 1.915 33.800 31.823 0.103 0.000 1.057 71 V HN 0.682 nan 8.190 nan 0.000 0.436 72 I N 2.485 122.931 120.570 -0.207 0.000 2.433 72 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 72 I C -0.694 175.198 176.117 -0.376 0.000 1.001 72 I CA -0.633 60.545 61.300 -0.203 0.000 1.119 72 I CB 1.954 39.880 38.000 -0.123 0.000 1.289 72 I HN 0.477 nan 8.210 nan 0.000 0.438 73 L N 6.661 127.684 121.223 -0.333 0.000 2.307 73 L HA 0.609 4.949 4.340 -0.000 0.000 0.282 73 L C -0.266 176.472 176.870 -0.219 0.000 1.051 73 L CA -0.960 53.641 54.840 -0.398 0.000 0.804 73 L CB 1.557 43.284 42.059 -0.554 0.000 1.197 73 L HN 0.357 nan 8.230 nan 0.000 0.431 74 V N -1.557 118.323 119.914 -0.056 0.000 2.715 74 V HA 0.517 4.637 4.120 -0.000 0.000 0.310 74 V C 0.074 176.279 176.094 0.184 0.000 1.054 74 V CA -0.536 61.779 62.300 0.024 0.000 0.928 74 V CB 1.530 33.384 31.823 0.051 0.000 1.007 74 V HN 0.898 nan 8.190 nan 0.000 0.437 75 D N 0.821 121.339 120.400 0.197 0.000 3.079 75 D HA -0.202 4.438 4.640 -0.000 0.000 0.214 75 D C 0.005 176.604 176.300 0.498 0.000 1.145 75 D CA 2.149 56.397 54.000 0.412 0.000 0.958 75 D CB -1.228 39.781 40.800 0.348 0.000 1.117 75 D HN 1.534 nan 8.370 nan 0.000 0.416 76 H N -2.510 116.635 119.070 0.125 0.000 2.967 76 H HA 0.472 5.028 4.556 -0.000 0.000 0.318 76 H C 0.289 175.587 175.328 -0.049 0.000 1.375 76 H CA -0.133 55.919 56.048 0.006 0.000 1.132 76 H CB 0.131 29.916 29.762 0.039 0.000 1.848 76 H HN 0.092 nan 8.280 nan 0.000 0.524 77 N N -0.737 117.841 118.700 -0.205 0.000 2.200 77 N HA 0.048 4.788 4.740 -0.000 0.000 0.233 77 N C -0.866 174.672 175.510 0.046 0.000 1.236 77 N CA -0.370 52.497 53.050 -0.305 0.000 0.845 77 N CB 0.847 39.109 38.487 -0.375 0.000 1.257 77 N HN 0.491 nan 8.380 nan 0.000 0.472 78 E N 1.148 121.413 120.200 0.108 0.000 2.384 78 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 78 E C 0.218 176.932 176.600 0.190 0.000 1.012 78 E CA -0.246 56.248 56.400 0.156 0.000 0.901 78 E CB 1.359 31.090 29.700 0.051 0.000 0.967 78 E HN 0.267 nan 8.360 nan 0.000 0.435 79 R N 1.714 122.326 120.500 0.187 0.000 2.105 79 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 79 R C 2.208 178.575 176.300 0.112 0.000 1.135 79 R CA 1.468 57.666 56.100 0.163 0.000 0.967 79 R CB -0.092 30.272 30.300 0.108 0.000 0.861 79 R HN 0.577 nan 8.270 nan 0.000 0.442 80 Q N 0.751 120.583 119.800 0.053 0.000 2.488 80 Q HA -0.146 4.194 4.340 -0.000 0.000 0.211 80 Q C 0.854 176.835 176.000 -0.032 0.000 0.967 80 Q CA 1.347 57.153 55.803 0.004 0.000 0.926 80 Q CB 0.152 28.873 28.738 -0.028 0.000 0.992 80 Q HN 0.478 nan 8.270 nan 0.000 0.506 81 Q N 0.104 119.895 119.800 -0.015 0.000 2.319 81 Q HA 0.215 4.555 4.340 -0.000 0.000 0.202 81 Q C 0.429 176.433 176.000 0.006 0.000 0.896 81 Q CA -0.105 55.664 55.803 -0.057 0.000 0.942 81 Q CB 0.907 29.582 28.738 -0.104 0.000 1.083 81 Q HN 0.212 nan 8.270 nan 0.000 0.510 82 S N -0.171 115.613 115.700 0.140 0.000 2.677 82 S HA 0.423 4.893 4.470 -0.000 0.000 0.290 82 S C -0.109 174.570 174.600 0.132 0.000 1.124 82 S CA -0.774 57.587 58.200 0.268 0.000 1.017 82 S CB 0.524 64.045 63.200 0.536 0.000 1.215 82 S HN 0.266 nan 8.310 nan 0.000 0.524 83 I N 1.897 122.560 120.570 0.156 0.000 2.754 83 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 83 I C 1.665 177.784 176.117 0.003 0.000 1.166 83 I CA 0.071 61.333 61.300 -0.063 0.000 1.417 83 I CB 0.735 38.542 38.000 -0.321 0.000 1.382 83 I HN 0.871 nan 8.210 nan 0.000 0.588 84 K N 4.352 124.731 120.400 -0.035 0.000 2.103 84 K HA -0.191 4.128 4.320 -0.000 0.000 0.207 84 K C 0.649 177.255 176.600 0.010 0.000 1.048 84 K CA 1.982 58.264 56.287 -0.008 0.000 0.930 84 K CB -0.129 32.357 32.500 -0.022 0.000 0.716 84 K HN 0.783 nan 8.250 nan 0.000 0.444 85 D N 0.589 120.993 120.400 0.007 0.000 2.587 85 D HA -0.032 4.608 4.640 -0.000 0.000 0.233 85 D C 1.256 177.588 176.300 0.053 0.000 1.213 85 D CA -0.353 53.661 54.000 0.023 0.000 0.827 85 D CB 0.119 40.925 40.800 0.011 0.000 1.006 85 D HN 0.243 nan 8.370 nan 0.000 0.490 86 I N 1.192 121.812 120.570 0.084 0.000 2.315 86 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 86 I C 1.531 177.700 176.117 0.087 0.000 1.125 86 I CA 1.544 62.924 61.300 0.134 0.000 1.392 86 I CB -0.075 38.040 38.000 0.191 0.000 1.065 86 I HN 0.031 nan 8.210 nan 0.000 0.424 87 E N -0.164 120.068 120.200 0.053 0.000 2.511 87 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 87 E C 1.196 177.810 176.600 0.023 0.000 1.066 87 E CA 0.363 56.778 56.400 0.025 0.000 0.871 87 E CB -0.052 29.656 29.700 0.013 0.000 0.863 87 E HN 0.622 nan 8.360 nan 0.000 0.520 88 E N 0.387 120.608 120.200 0.035 0.000 2.501 88 E HA 0.051 4.401 4.350 -0.000 0.000 0.201 88 E C 0.006 176.629 176.600 0.039 0.000 1.016 88 E CA -0.112 56.306 56.400 0.030 0.000 0.920 88 E CB 1.046 30.762 29.700 0.025 0.000 1.023 88 E HN 0.029 nan 8.360 nan 0.000 0.474 89 V N -2.138 117.809 119.914 0.055 0.000 3.102 89 V HA 0.389 4.509 4.120 -0.000 0.000 0.312 89 V C -0.722 175.406 176.094 0.056 0.000 1.135 89 V CA -1.270 61.068 62.300 0.064 0.000 1.022 89 V CB 1.903 33.787 31.823 0.102 0.000 1.056 89 V HN -0.069 nan 8.190 nan 0.000 0.436 90 Q N 1.033 120.863 119.800 0.050 0.000 2.274 90 Q HA 0.574 4.914 4.340 -0.000 0.000 0.256 90 Q C -1.177 174.856 176.000 0.055 0.000 0.927 90 Q CA -0.583 55.244 55.803 0.039 0.000 0.939 90 Q CB 1.816 30.571 28.738 0.028 0.000 1.201 90 Q HN 0.784 nan 8.270 nan 0.000 0.426 91 V N 7.165 127.120 119.914 0.069 0.000 2.405 91 V HA 0.009 4.129 4.120 -0.000 0.000 0.264 91 V C 1.103 177.255 176.094 0.096 0.000 1.048 91 V CA 0.231 62.592 62.300 0.102 0.000 0.966 91 V CB 0.610 32.564 31.823 0.218 0.000 1.015 91 V HN 0.923 nan 8.190 nan 0.000 0.477 92 L N 3.629 124.882 121.223 0.050 0.000 2.162 92 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 92 L C 0.780 177.693 176.870 0.073 0.000 1.086 92 L CA 1.044 55.908 54.840 0.040 0.000 0.778 92 L CB 0.111 42.160 42.059 -0.018 0.000 0.928 92 L HN 0.654 nan 8.230 nan 0.000 0.446 93 E N -1.326 118.908 120.200 0.056 0.000 2.392 93 E HA 0.512 4.862 4.350 -0.000 0.000 0.279 93 E C -1.540 175.031 176.600 -0.048 0.000 0.964 93 E CA -0.566 55.884 56.400 0.084 0.000 0.777 93 E CB 3.146 32.936 29.700 0.150 0.000 1.249 93 E HN -0.299 nan 8.360 nan 0.000 0.449 94 V N 2.518 122.307 119.914 -0.209 0.000 2.638 94 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 94 V C -0.941 174.867 176.094 -0.477 0.000 1.052 94 V CA -0.806 61.193 62.300 -0.501 0.000 0.885 94 V CB 1.712 32.880 31.823 -1.092 0.000 0.999 94 V HN 0.516 nan 8.190 nan 0.000 0.424 95 I N 3.773 124.152 120.570 -0.319 0.000 2.410 95 I HA 0.691 4.861 4.170 -0.000 0.000 0.286 95 I C -0.616 175.390 176.117 -0.184 0.000 1.009 95 I CA -0.132 61.012 61.300 -0.260 0.000 1.111 95 I CB 1.430 39.274 38.000 -0.260 0.000 1.262 95 I HN 0.701 nan 8.210 nan 0.000 0.443 96 D N 3.620 123.939 120.400 -0.135 0.000 2.665 96 D HA 0.408 5.048 4.640 -0.000 0.000 0.287 96 D C -0.490 175.898 176.300 0.147 0.000 1.266 96 D CA -0.314 53.712 54.000 0.044 0.000 0.830 96 D CB 1.305 42.094 40.800 -0.017 0.000 1.356 96 D HN 0.698 nan 8.370 nan 0.000 0.437 97 H N -1.661 117.393 119.070 -0.025 0.000 2.904 97 H HA 0.462 5.018 4.556 -0.000 0.000 0.242 97 H C -0.596 174.594 175.328 -0.229 0.000 1.193 97 H CA -0.556 55.421 56.048 -0.119 0.000 0.946 97 H CB -0.192 29.483 29.762 -0.146 0.000 2.135 97 H HN 0.098 nan 8.280 nan 0.000 0.652 98 H N 0.485 119.545 119.070 -0.015 0.000 2.693 98 H HA 0.414 4.970 4.556 -0.000 0.000 0.348 98 H C 0.062 175.402 175.328 0.019 0.000 1.222 98 H CA -1.234 54.787 56.048 -0.044 0.000 1.270 98 H CB 1.036 30.792 29.762 -0.010 0.000 1.798 98 H HN 0.387 nan 8.280 nan 0.000 0.592 99 R N 0.433 121.039 120.500 0.177 0.000 2.784 99 R HA 0.203 4.543 4.340 -0.000 0.000 0.266 99 R C -0.946 175.431 176.300 0.127 0.000 1.044 99 R CA 0.162 56.330 56.100 0.114 0.000 1.151 99 R CB -0.164 30.188 30.300 0.087 0.000 1.037 99 R HN 0.476 nan 8.270 nan 0.000 0.478 100 I N 1.024 121.641 120.570 0.078 0.000 2.359 100 I HA 0.640 4.810 4.170 -0.000 0.000 0.294 100 I C -0.222 175.945 176.117 0.083 0.000 0.987 100 I CA -0.650 60.689 61.300 0.066 0.000 1.225 100 I CB 1.639 39.623 38.000 -0.027 0.000 1.366 100 I HN 0.914 nan 8.210 nan 0.000 0.466 101 A N 4.330 127.224 122.820 0.123 0.000 2.597 101 A HA 0.453 4.773 4.320 -0.000 0.000 0.292 101 A C -0.369 177.312 177.584 0.161 0.000 1.057 101 A CA -0.710 51.402 52.037 0.125 0.000 0.674 101 A CB 1.126 20.199 19.000 0.121 0.000 1.278 101 A HN 0.745 nan 8.150 nan 0.000 0.416 102 N N -1.042 117.735 118.700 0.128 0.000 2.716 102 N HA -0.188 4.551 4.740 -0.000 0.000 0.250 102 N C -0.812 174.810 175.510 0.187 0.000 1.033 102 N CA 2.016 55.138 53.050 0.120 0.000 0.727 102 N CB -1.104 37.443 38.487 0.100 0.000 0.950 102 N HN 0.959 nan 8.380 nan 0.000 0.541 103 F N 0.378 120.345 119.950 0.029 0.000 2.573 103 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 103 F C -0.863 174.950 175.800 0.021 0.000 1.148 103 F CA -0.537 57.486 58.000 0.039 0.000 0.940 103 F CB 1.526 40.567 39.000 0.068 0.000 1.214 103 F HN -0.050 nan 8.300 nan 0.000 0.448 104 E N 3.201 122.969 120.200 -0.719 0.000 2.321 104 E HA 0.418 4.768 4.350 -0.000 0.000 0.278 104 E C -1.301 174.961 176.600 -0.563 0.000 0.902 104 E CA -0.982 55.129 56.400 -0.482 0.000 0.758 104 E CB 2.554 32.129 29.700 -0.209 0.000 1.213 104 E HN 0.612 nan 8.360 nan 0.000 0.426 105 T N -1.887 112.458 114.554 -0.349 0.000 2.924 105 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 105 T C 0.559 175.198 174.700 -0.101 0.000 1.045 105 T CA -0.414 61.560 62.100 -0.209 0.000 1.015 105 T CB 1.808 70.618 68.868 -0.096 0.000 1.103 105 T HN 0.411 nan 8.240 nan 0.000 0.496 106 A N 0.621 123.402 122.820 -0.065 0.000 2.132 106 A HA 0.314 4.634 4.320 -0.000 0.000 0.213 106 A C 0.913 178.487 177.584 -0.017 0.000 1.154 106 A CA 0.316 52.331 52.037 -0.038 0.000 0.753 106 A CB -0.345 18.637 19.000 -0.029 0.000 0.826 106 A HN 0.918 nan 8.150 nan 0.000 0.469 107 E N -0.446 119.751 120.200 -0.005 0.000 2.416 107 E HA 0.519 4.868 4.350 -0.000 0.000 0.273 107 E C -3.340 173.278 176.600 0.031 0.000 0.935 107 E CA -2.527 53.880 56.400 0.011 0.000 0.784 107 E CB -0.126 29.583 29.700 0.014 0.000 1.301 107 E HN -0.108 nan 8.360 nan 0.000 0.454 108 P HA 0.208 nan 4.420 nan 0.000 0.267 108 P C -0.515 176.834 177.300 0.083 0.000 1.200 108 P CA 0.032 63.166 63.100 0.056 0.000 0.772 108 P CB 0.318 32.046 31.700 0.046 0.000 0.855 109 L N -0.091 121.203 121.223 0.120 0.000 2.397 109 L HA 0.602 4.942 4.340 -0.000 0.000 0.251 109 L C -1.312 175.679 176.870 0.201 0.000 1.064 109 L CA -1.312 53.624 54.840 0.161 0.000 0.859 109 L CB 1.554 43.734 42.059 0.201 0.000 1.468 109 L HN 0.122 nan 8.230 nan 0.000 0.411 110 Y N 1.281 121.621 120.300 0.067 0.000 2.477 110 Y HA 0.437 4.987 4.550 -0.000 0.000 0.349 110 Y C -1.425 174.514 175.900 0.065 0.000 0.977 110 Y CA -0.133 58.000 58.100 0.054 0.000 1.214 110 Y CB 0.459 38.926 38.460 0.010 0.000 1.124 110 Y HN 0.511 nan 8.280 nan 0.000 0.521 111 Y N 7.067 127.226 120.300 -0.235 0.000 2.328 111 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 111 Y C -0.833 174.857 175.900 -0.351 0.000 0.958 111 Y CA -1.126 56.849 58.100 -0.208 0.000 1.167 111 Y CB 0.761 39.150 38.460 -0.117 0.000 1.151 111 Y HN 0.640 nan 8.280 nan 0.000 0.470 112 R N 4.792 125.095 120.500 -0.328 0.000 2.467 112 R HA 0.803 5.143 4.340 -0.000 0.000 0.299 112 R C -1.836 174.380 176.300 -0.140 0.000 1.120 112 R CA -0.446 55.512 56.100 -0.238 0.000 0.940 112 R CB 0.428 30.538 30.300 -0.317 0.000 1.161 112 R HN 0.716 nan 8.270 nan 0.000 0.506 113 A N 3.889 126.723 122.820 0.023 0.000 2.342 113 A HA 0.571 4.891 4.320 -0.000 0.000 0.323 113 A C -0.974 176.630 177.584 0.032 0.000 1.125 113 A CA -0.676 51.393 52.037 0.053 0.000 0.785 113 A CB 1.220 20.340 19.000 0.201 0.000 1.221 113 A HN 0.773 nan 8.150 nan 0.000 0.463 114 E N 2.599 122.815 120.200 0.026 0.000 2.293 114 E HA 0.376 4.726 4.350 -0.000 0.000 0.270 114 E C -2.636 173.989 176.600 0.042 0.000 0.879 114 E CA -2.010 54.400 56.400 0.018 0.000 0.756 114 E CB 2.498 32.194 29.700 -0.007 0.000 1.208 114 E HN 0.403 nan 8.360 nan 0.000 0.428 115 P HA 0.023 nan 4.420 nan 0.000 0.218 115 P C -0.049 177.277 177.300 0.043 0.000 1.793 115 P CA 0.038 63.159 63.100 0.034 0.000 0.941 115 P CB -0.341 31.368 31.700 0.015 0.000 1.919 116 V N -2.250 117.702 119.914 0.064 0.000 3.302 116 V HA 0.781 4.901 4.120 -0.000 0.000 0.316 116 V C 1.633 177.801 176.094 0.124 0.000 1.111 116 V CA -0.134 62.197 62.300 0.052 0.000 1.029 116 V CB 0.500 32.321 31.823 -0.003 0.000 1.170 116 V HN 0.094 nan 8.190 nan 0.000 0.452 117 G N -1.496 107.351 108.800 0.078 0.000 2.712 117 G HA2 0.134 4.094 3.960 -0.000 0.000 0.212 117 G HA3 0.134 4.094 3.960 -0.000 0.000 0.212 117 G C 0.300 175.246 174.900 0.077 0.000 1.142 117 G CA 1.010 46.183 45.100 0.122 0.000 0.789 117 G HN 1.035 nan 8.290 nan 0.000 0.535 118 C N -1.282 117.879 119.300 -0.230 0.000 3.090 118 C HA 0.527 4.987 4.460 -0.000 0.000 0.347 118 C C 1.791 176.378 174.990 -0.672 0.000 1.147 118 C CA -0.020 58.714 59.018 -0.474 0.000 1.305 118 C CB 0.920 28.576 27.740 -0.140 0.000 1.692 118 C HN 0.196 nan 8.230 nan 0.000 0.506 119 T N 2.466 116.575 114.554 -0.741 0.000 2.788 119 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 119 T C 1.870 176.454 174.700 -0.194 0.000 1.044 119 T CA 1.914 63.790 62.100 -0.373 0.000 1.139 119 T CB -0.172 68.616 68.868 -0.134 0.000 0.867 119 T HN 0.965 nan 8.240 nan 0.000 0.454 120 A N 1.271 124.009 122.820 -0.136 0.000 2.019 120 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 120 A C 2.495 180.045 177.584 -0.057 0.000 1.164 120 A CA 1.832 53.831 52.037 -0.064 0.000 0.644 120 A CB -1.134 17.849 19.000 -0.029 0.000 0.805 120 A HN 0.466 nan 8.150 nan 0.000 0.449 121 T N 0.405 114.910 114.554 -0.081 0.000 2.788 121 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 121 T C 1.728 176.397 174.700 -0.050 0.000 1.044 121 T CA 1.566 63.635 62.100 -0.052 0.000 1.139 121 T CB -0.401 68.435 68.868 -0.054 0.000 0.867 121 T HN 0.506 nan 8.240 nan 0.000 0.454 122 I N 0.619 121.139 120.570 -0.084 0.000 2.252 122 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 122 I C 2.207 178.280 176.117 -0.074 0.000 1.102 122 I CA 1.108 62.360 61.300 -0.080 0.000 1.385 122 I CB -0.432 37.501 38.000 -0.112 0.000 1.064 122 I HN 0.180 nan 8.210 nan 0.000 0.414 123 L N 0.596 121.770 121.223 -0.082 0.000 2.131 123 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 123 L C 2.321 179.270 176.870 0.131 0.000 1.092 123 L CA 1.298 56.111 54.840 -0.044 0.000 0.759 123 L CB -0.783 41.271 42.059 -0.008 0.000 0.903 123 L HN 0.338 nan 8.230 nan 0.000 0.435 124 N N 0.615 119.371 118.700 0.092 0.000 2.104 124 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 124 N C 1.743 177.314 175.510 0.101 0.000 1.024 124 N CA 1.521 54.629 53.050 0.097 0.000 0.853 124 N CB 0.044 38.539 38.487 0.013 0.000 1.008 124 N HN 0.203 nan 8.380 nan 0.000 0.424 125 K N -0.376 120.053 120.400 0.048 0.000 2.057 125 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 125 K C 2.091 178.721 176.600 0.051 0.000 1.049 125 K CA 1.442 57.752 56.287 0.038 0.000 0.931 125 K CB -0.168 32.338 32.500 0.011 0.000 0.714 125 K HN 0.327 nan 8.250 nan 0.000 0.440 126 M N -0.577 119.042 119.600 0.031 0.000 2.229 126 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 126 M C 1.774 178.081 176.300 0.012 0.000 1.063 126 M CA 1.504 56.798 55.300 -0.009 0.000 1.114 126 M CB -0.301 32.232 32.600 -0.113 0.000 1.387 126 M HN 0.103 nan 8.290 nan 0.000 0.420 127 Y N 0.899 121.199 120.300 0.000 0.000 2.165 127 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 127 Y C 2.383 178.291 175.900 0.013 0.000 1.155 127 Y CA 1.598 59.707 58.100 0.016 0.000 1.164 127 Y CB -0.195 38.269 38.460 0.007 0.000 0.978 127 Y HN 0.133 nan 8.280 nan 0.000 0.513 128 K N -0.096 120.408 120.400 0.173 0.000 2.097 128 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 128 K C 1.840 178.480 176.600 0.067 0.000 1.050 128 K CA 1.532 57.877 56.287 0.097 0.000 0.938 128 K CB -0.172 32.366 32.500 0.064 0.000 0.718 128 K HN 0.405 nan 8.250 nan 0.000 0.442 129 E N 0.781 121.014 120.200 0.056 0.000 2.153 129 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 129 E C 0.926 177.546 176.600 0.034 0.000 0.988 129 E CA 1.130 57.553 56.400 0.038 0.000 0.811 129 E CB -0.040 29.680 29.700 0.033 0.000 0.746 129 E HN 0.315 nan 8.360 nan 0.000 0.466 130 N N 0.051 118.771 118.700 0.034 0.000 2.230 130 N HA 0.083 4.823 4.740 -0.000 0.000 0.202 130 N C -0.886 174.650 175.510 0.044 0.000 1.119 130 N CA -0.045 53.021 53.050 0.028 0.000 0.851 130 N CB 0.406 38.894 38.487 0.002 0.000 0.990 130 N HN 0.087 nan 8.380 nan 0.000 0.497 131 N N -0.541 118.194 118.700 0.058 0.000 2.727 131 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 131 N C -1.467 174.088 175.510 0.075 0.000 1.048 131 N CA 0.081 53.167 53.050 0.060 0.000 0.714 131 N CB -1.016 37.495 38.487 0.040 0.000 0.959 131 N HN -0.042 nan 8.380 nan 0.000 0.544 132 V N 0.556 120.543 119.914 0.122 0.000 2.370 132 V HA 0.182 4.302 4.120 -0.000 0.000 0.283 132 V C 0.705 176.930 176.094 0.218 0.000 1.023 132 V CA -0.741 61.662 62.300 0.172 0.000 0.857 132 V CB 1.671 33.611 31.823 0.195 0.000 0.985 132 V HN 0.174 nan 8.190 nan 0.000 0.443 133 K N 4.777 125.250 120.400 0.123 0.000 2.472 133 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 133 K C -0.344 176.262 176.600 0.010 0.000 1.028 133 K CA 0.082 56.403 56.287 0.055 0.000 1.045 133 K CB 0.222 32.740 32.500 0.031 0.000 0.902 133 K HN 0.590 nan 8.250 nan 0.000 0.478 134 I N 5.077 125.562 120.570 -0.141 0.000 2.322 134 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 134 I C 0.564 176.574 176.117 -0.179 0.000 1.060 134 I CA -0.271 60.825 61.300 -0.340 0.000 1.309 134 I CB 0.882 38.575 38.000 -0.511 0.000 1.415 134 I HN 0.623 nan 8.210 nan 0.000 0.492 135 E N 5.654 125.779 120.200 -0.123 0.000 2.418 135 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 135 E C 1.050 177.590 176.600 -0.100 0.000 1.070 135 E CA -0.131 56.225 56.400 -0.073 0.000 0.931 135 E CB 1.115 30.797 29.700 -0.029 0.000 0.954 135 E HN 0.491 nan 8.360 nan 0.000 0.439 136 K N 2.385 122.749 120.400 -0.061 0.000 2.059 136 K HA -0.290 4.030 4.320 -0.000 0.000 0.212 136 K C 1.267 177.805 176.600 -0.103 0.000 1.050 136 K CA 2.069 58.322 56.287 -0.057 0.000 0.927 136 K CB 0.086 32.591 32.500 0.008 0.000 0.714 136 K HN 0.366 nan 8.250 nan 0.000 0.447 137 E N 0.535 120.706 120.200 -0.049 0.000 2.107 137 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 137 E C 1.963 178.441 176.600 -0.204 0.000 0.982 137 E CA 0.865 57.236 56.400 -0.049 0.000 0.809 137 E CB -0.006 29.738 29.700 0.074 0.000 0.756 137 E HN 0.298 nan 8.360 nan 0.000 0.459 138 I N 0.939 121.421 120.570 -0.147 0.000 2.179 138 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 138 I C 2.258 178.223 176.117 -0.253 0.000 1.088 138 I CA 1.333 62.542 61.300 -0.151 0.000 1.357 138 I CB -1.396 36.543 38.000 -0.103 0.000 1.051 138 I HN 0.072 nan 8.210 nan 0.000 0.409 139 A N 1.021 123.665 122.820 -0.293 0.000 1.933 139 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 139 A C 2.507 179.837 177.584 -0.423 0.000 1.175 139 A CA 1.867 53.721 52.037 -0.305 0.000 0.628 139 A CB -1.326 17.526 19.000 -0.247 0.000 0.814 139 A HN 0.439 nan 8.150 nan 0.000 0.444 140 G N -0.145 108.202 108.800 -0.754 0.000 2.418 140 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 140 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 140 G C 1.534 175.869 174.900 -0.940 0.000 1.158 140 G CA 1.052 45.224 45.100 -1.546 0.000 0.771 140 G HN 0.444 nan 8.290 nan 0.000 0.545 141 L N -0.372 120.516 121.223 -0.559 0.000 2.056 141 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 141 L C 3.075 179.891 176.870 -0.090 0.000 1.078 141 L CA 0.937 55.678 54.840 -0.165 0.000 0.749 141 L CB -0.386 41.638 42.059 -0.059 0.000 0.901 141 L HN 0.244 nan 8.230 nan 0.000 0.433 142 M N -0.613 118.910 119.600 -0.129 0.000 2.117 142 M HA -0.219 4.260 4.480 -0.000 0.000 0.262 142 M C 2.294 178.567 176.300 -0.045 0.000 1.065 142 M CA 1.530 56.788 55.300 -0.070 0.000 1.114 142 M CB -0.350 32.197 32.600 -0.089 0.000 1.361 142 M HN 0.199 nan 8.290 nan 0.000 0.408 143 L N -0.045 121.131 121.223 -0.079 0.000 2.046 143 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 143 L C 2.360 179.277 176.870 0.079 0.000 1.077 143 L CA 1.876 56.717 54.840 0.001 0.000 0.747 143 L CB -0.694 41.343 42.059 -0.038 0.000 0.896 143 L HN 0.139 nan 8.230 nan 0.000 0.432 144 S N 0.014 115.778 115.700 0.106 0.000 2.359 144 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 144 S C 2.109 176.772 174.600 0.106 0.000 1.035 144 S CA 1.234 59.562 58.200 0.214 0.000 1.018 144 S CB -0.751 62.624 63.200 0.292 0.000 0.876 144 S HN 0.698 nan 8.310 nan 0.000 0.448 145 A N 1.450 124.310 122.820 0.067 0.000 1.877 145 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 145 A C 2.094 179.694 177.584 0.026 0.000 1.186 145 A CA 1.327 53.391 52.037 0.046 0.000 0.620 145 A CB -0.760 18.259 19.000 0.031 0.000 0.822 145 A HN 0.488 nan 8.150 nan 0.000 0.443 146 I N -0.282 120.302 120.570 0.024 0.000 2.226 146 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 146 I C 2.279 178.369 176.117 -0.044 0.000 1.100 146 I CA 1.364 62.679 61.300 0.026 0.000 1.374 146 I CB -0.367 37.687 38.000 0.091 0.000 1.057 146 I HN 0.302 nan 8.210 nan 0.000 0.413 147 I N -0.078 120.441 120.570 -0.084 0.000 2.286 147 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 147 I C 2.784 178.793 176.117 -0.180 0.000 1.115 147 I CA 1.461 62.610 61.300 -0.252 0.000 1.392 147 I CB -0.379 37.522 38.000 -0.165 0.000 1.065 147 I HN 0.243 nan 8.210 nan 0.000 0.418 148 S N 0.674 116.332 115.700 -0.070 0.000 2.355 148 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 148 S C 1.693 176.284 174.600 -0.015 0.000 1.031 148 S CA 1.890 60.068 58.200 -0.036 0.000 0.993 148 S CB -0.209 63.001 63.200 0.017 0.000 0.859 148 S HN 0.354 nan 8.310 nan 0.000 0.453 149 D N 0.571 120.980 120.400 0.015 0.000 2.183 149 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 149 D C 2.136 178.452 176.300 0.028 0.000 0.969 149 D CA 1.327 55.364 54.000 0.061 0.000 0.842 149 D CB -0.196 40.674 40.800 0.116 0.000 0.957 149 D HN 0.570 nan 8.370 nan 0.000 0.484 150 S N -0.283 115.398 115.700 -0.031 0.000 2.575 150 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 150 S C 1.001 175.543 174.600 -0.096 0.000 0.966 150 S CA -0.267 57.908 58.200 -0.043 0.000 0.911 150 S CB -0.345 62.832 63.200 -0.039 0.000 0.780 150 S HN 0.295 nan 8.310 nan 0.000 0.514 151 L N 1.582 122.734 121.223 -0.119 0.000 3.677 151 L HA -0.153 4.187 4.340 -0.000 0.000 0.464 151 L C 0.292 177.042 176.870 -0.199 0.000 1.278 151 L CA 0.104 54.868 54.840 -0.127 0.000 0.806 151 L CB -1.744 40.276 42.059 -0.065 0.000 1.610 151 L HN 0.527 nan 8.230 nan 0.000 0.867 152 L N 0.512 121.504 121.223 -0.385 0.000 3.660 152 L HA -0.308 4.032 4.340 -0.000 0.000 0.440 152 L C 0.881 177.465 176.870 -0.476 0.000 1.262 152 L CA 1.178 55.655 54.840 -0.605 0.000 0.837 152 L CB -1.249 40.645 42.059 -0.275 0.000 1.689 152 L HN 0.681 nan 8.230 nan 0.000 0.890 153 F N -3.026 116.929 119.950 0.008 0.000 2.988 153 F HA -0.336 4.191 4.527 -0.000 0.000 0.287 153 F C 1.381 177.185 175.800 0.006 0.000 0.781 153 F CA 0.963 58.968 58.000 0.009 0.000 1.221 153 F CB -1.221 37.784 39.000 0.008 0.000 1.392 153 F HN 0.244 nan 8.300 nan 0.000 0.425 154 K N -0.115 120.326 120.400 0.068 0.000 2.348 154 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 154 K C 1.092 177.715 176.600 0.039 0.000 1.052 154 K CA 0.699 57.016 56.287 0.051 0.000 1.004 154 K CB 0.270 32.780 32.500 0.016 0.000 0.873 154 K HN 0.233 nan 8.250 nan 0.000 0.523 155 S N 2.964 118.683 115.700 0.032 0.000 2.562 155 S HA 0.086 4.556 4.470 -0.000 0.000 0.281 155 S C -1.529 173.095 174.600 0.041 0.000 1.333 155 S CA -1.185 57.032 58.200 0.030 0.000 1.052 155 S CB 0.754 63.970 63.200 0.027 0.000 0.884 155 S HN -0.014 nan 8.310 nan 0.000 0.506 156 P HA -0.051 nan 4.420 nan 0.000 0.228 156 P C 1.121 178.441 177.300 0.033 0.000 1.151 156 P CA 0.985 64.104 63.100 0.032 0.000 0.770 156 P CB -0.502 31.213 31.700 0.025 0.000 0.786 157 T N -4.131 110.445 114.554 0.037 0.000 3.088 157 T HA 0.000 4.350 4.350 -0.000 0.000 0.259 157 T C 1.004 175.741 174.700 0.061 0.000 1.122 157 T CA -0.227 61.898 62.100 0.043 0.000 1.095 157 T CB -1.330 67.565 68.868 0.044 0.000 0.930 157 T HN 0.056 nan 8.240 nan 0.000 0.508 158 C N 4.428 123.770 119.300 0.071 0.000 2.629 158 C HA 0.590 5.050 4.460 -0.000 0.000 0.410 158 C C 1.167 176.200 174.990 0.071 0.000 1.339 158 C CA -0.147 58.928 59.018 0.095 0.000 1.810 158 C CB -0.851 26.974 27.740 0.142 0.000 2.549 158 C HN 0.749 nan 8.230 nan 0.000 0.589 159 T N 2.012 116.603 114.554 0.061 0.000 2.940 159 T HA 0.354 4.704 4.350 -0.000 0.000 0.288 159 T C 0.785 175.497 174.700 0.020 0.000 1.045 159 T CA -0.502 61.619 62.100 0.034 0.000 1.018 159 T CB 1.153 70.036 68.868 0.024 0.000 1.151 159 T HN 0.583 nan 8.240 nan 0.000 0.529 160 D N 0.253 120.654 120.400 0.002 0.000 2.158 160 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 160 D C 2.126 178.415 176.300 -0.019 0.000 0.995 160 D CA 1.511 55.501 54.000 -0.016 0.000 0.846 160 D CB -0.088 40.702 40.800 -0.017 0.000 0.941 160 D HN 0.652 nan 8.370 nan 0.000 0.456 161 Q N 0.237 120.033 119.800 -0.007 0.000 2.084 161 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 161 Q C 1.593 177.592 176.000 -0.002 0.000 0.978 161 Q CA 0.994 56.793 55.803 -0.008 0.000 0.844 161 Q CB -0.004 28.731 28.738 -0.005 0.000 0.898 161 Q HN 0.424 nan 8.270 nan 0.000 0.426 162 D N 0.185 120.596 120.400 0.018 0.000 2.117 162 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 162 D C 2.058 178.390 176.300 0.054 0.000 0.982 162 D CA 0.990 55.022 54.000 0.053 0.000 0.828 162 D CB 0.078 40.938 40.800 0.099 0.000 0.967 162 D HN 0.070 nan 8.370 nan 0.000 0.464 163 V N 1.885 121.789 119.914 -0.017 0.000 2.295 163 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 163 V C 2.636 178.644 176.094 -0.143 0.000 1.049 163 V CA 1.881 64.071 62.300 -0.183 0.000 1.024 163 V CB -0.727 30.963 31.823 -0.221 0.000 0.648 163 V HN 0.168 nan 8.190 nan 0.000 0.447 164 A N -0.132 122.641 122.820 -0.079 0.000 1.898 164 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 164 A C 2.425 179.985 177.584 -0.040 0.000 1.181 164 A CA 2.000 54.001 52.037 -0.060 0.000 0.620 164 A CB -0.776 18.200 19.000 -0.041 0.000 0.819 164 A HN 0.564 nan 8.150 nan 0.000 0.442 165 A N -0.054 122.753 122.820 -0.020 0.000 1.902 165 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 165 A C 2.506 180.090 177.584 0.001 0.000 1.181 165 A CA 2.138 54.170 52.037 -0.010 0.000 0.623 165 A CB -1.035 17.964 19.000 -0.001 0.000 0.818 165 A HN 1.073 nan 8.150 nan 0.000 0.443 166 A N -0.227 122.613 122.820 0.032 0.000 1.933 166 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 166 A C 2.105 179.706 177.584 0.028 0.000 1.175 166 A CA 1.776 53.864 52.037 0.086 0.000 0.628 166 A CB -0.410 18.749 19.000 0.265 0.000 0.814 166 A HN 0.558 nan 8.150 nan 0.000 0.444 167 K N -0.363 120.016 120.400 -0.035 0.000 2.057 167 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 167 K C 1.970 178.556 176.600 -0.024 0.000 1.049 167 K CA 1.601 57.864 56.287 -0.040 0.000 0.931 167 K CB -0.191 32.268 32.500 -0.070 0.000 0.714 167 K HN 0.628 nan 8.250 nan 0.000 0.440 168 E N 0.918 121.100 120.200 -0.029 0.000 2.051 168 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 168 E C 2.064 178.640 176.600 -0.041 0.000 0.991 168 E CA 1.046 57.427 56.400 -0.033 0.000 0.799 168 E CB -0.074 29.605 29.700 -0.036 0.000 0.748 168 E HN 0.198 nan 8.360 nan 0.000 0.449 169 L N 0.375 121.572 121.223 -0.043 0.000 2.156 169 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 169 L C 2.521 179.354 176.870 -0.062 0.000 1.095 169 L CA 0.758 55.555 54.840 -0.072 0.000 0.770 169 L CB -0.377 41.635 42.059 -0.079 0.000 0.914 169 L HN 0.138 nan 8.230 nan 0.000 0.439 170 A N -0.022 122.789 122.820 -0.016 0.000 1.930 170 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 170 A C 2.289 179.877 177.584 0.006 0.000 1.175 170 A CA 1.796 53.838 52.037 0.009 0.000 0.627 170 A CB -0.452 18.581 19.000 0.054 0.000 0.815 170 A HN 0.480 nan 8.150 nan 0.000 0.443 171 E N -0.108 120.090 120.200 -0.004 0.000 2.077 171 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 171 E C 1.842 178.435 176.600 -0.011 0.000 0.989 171 E CA 1.292 57.690 56.400 -0.002 0.000 0.800 171 E CB -0.232 29.463 29.700 -0.009 0.000 0.746 171 E HN 0.656 nan 8.360 nan 0.000 0.452 172 I N 0.962 121.511 120.570 -0.035 0.000 2.226 172 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 172 I C 2.472 178.564 176.117 -0.042 0.000 1.100 172 I CA 1.050 62.320 61.300 -0.050 0.000 1.374 172 I CB -0.230 37.718 38.000 -0.088 0.000 1.057 172 I HN 0.175 nan 8.210 nan 0.000 0.413 173 A N 0.287 123.077 122.820 -0.052 0.000 2.119 173 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 173 A C 1.909 179.556 177.584 0.104 0.000 1.153 173 A CA 0.946 52.972 52.037 -0.018 0.000 0.692 173 A CB -0.742 18.183 19.000 -0.125 0.000 0.799 173 A HN 0.588 nan 8.150 nan 0.000 0.458 174 G N -1.109 107.732 108.800 0.068 0.000 2.160 174 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.244 174 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.244 174 G C 0.235 175.202 174.900 0.111 0.000 1.022 174 G CA 0.729 45.878 45.100 0.083 0.000 0.741 174 G HN 1.842 nan 8.290 nan 0.000 0.508 175 V N -3.290 116.689 119.914 0.109 0.000 2.864 175 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 175 V C 0.026 176.182 176.094 0.104 0.000 1.073 175 V CA -1.185 61.186 62.300 0.118 0.000 0.956 175 V CB 2.300 34.175 31.823 0.087 0.000 1.023 175 V HN 0.220 nan 8.190 nan 0.000 0.435 176 D N 2.215 122.687 120.400 0.121 0.000 2.325 176 D HA 0.385 5.025 4.640 -0.000 0.000 0.251 176 D C 1.098 177.497 176.300 0.166 0.000 1.196 176 D CA 0.495 54.567 54.000 0.120 0.000 0.866 176 D CB 2.088 42.950 40.800 0.104 0.000 1.101 176 D HN 0.884 nan 8.370 nan 0.000 0.476 177 A N 4.387 127.310 122.820 0.172 0.000 1.933 177 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 177 A C 1.939 179.657 177.584 0.223 0.000 1.175 177 A CA 1.452 53.634 52.037 0.243 0.000 0.628 177 A CB -0.308 18.864 19.000 0.286 0.000 0.814 177 A HN 0.795 nan 8.150 nan 0.000 0.444 178 E N -0.455 119.851 120.200 0.177 0.000 2.047 178 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 178 E C 2.070 178.709 176.600 0.066 0.000 0.987 178 E CA 1.227 57.701 56.400 0.124 0.000 0.799 178 E CB -0.162 29.603 29.700 0.108 0.000 0.752 178 E HN 0.749 nan 8.360 nan 0.000 0.449 179 E N -0.560 119.689 120.200 0.082 0.000 2.047 179 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 179 E C 2.055 178.675 176.600 0.033 0.000 0.987 179 E CA 1.090 57.524 56.400 0.057 0.000 0.799 179 E CB -0.284 29.467 29.700 0.085 0.000 0.752 179 E HN 0.354 nan 8.360 nan 0.000 0.449 180 Y N 0.695 120.980 120.300 -0.026 0.000 2.145 180 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 180 Y C 2.094 177.933 175.900 -0.102 0.000 1.145 180 Y CA 2.213 60.258 58.100 -0.092 0.000 1.148 180 Y CB -0.810 37.583 38.460 -0.112 0.000 0.981 180 Y HN 0.082 nan 8.280 nan 0.000 0.507 181 G N 0.351 109.026 108.800 -0.207 0.000 2.408 181 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 181 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 181 G C 1.730 176.434 174.900 -0.327 0.000 1.150 181 G CA 1.008 45.931 45.100 -0.296 0.000 0.776 181 G HN 0.471 nan 8.290 nan 0.000 0.542 182 L N 0.360 121.445 121.223 -0.229 0.000 2.017 182 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 182 L C 2.787 179.480 176.870 -0.294 0.000 1.073 182 L CA 0.931 55.647 54.840 -0.206 0.000 0.745 182 L CB -0.364 41.624 42.059 -0.119 0.000 0.894 182 L HN 0.142 nan 8.230 nan 0.000 0.432 183 N N -0.295 118.187 118.700 -0.365 0.000 2.120 183 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 183 N C 1.804 176.757 175.510 -0.928 0.000 1.024 183 N CA 1.439 54.187 53.050 -0.503 0.000 0.852 183 N CB -0.244 38.026 38.487 -0.362 0.000 1.003 183 N HN 0.323 nan 8.380 nan 0.000 0.424 184 M N 0.465 119.427 119.600 -1.064 0.000 2.086 184 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 184 M C 1.789 177.785 176.300 -0.506 0.000 1.067 184 M CA 1.309 56.032 55.300 -0.962 0.000 1.116 184 M CB -0.078 32.085 32.600 -0.729 0.000 1.348 184 M HN 0.062 nan 8.290 nan 0.000 0.407 185 L N -0.077 120.920 121.223 -0.376 0.000 2.083 185 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 185 L C 2.365 179.114 176.870 -0.201 0.000 1.083 185 L CA 1.258 55.958 54.840 -0.232 0.000 0.752 185 L CB -0.543 41.403 42.059 -0.189 0.000 0.899 185 L HN 0.293 nan 8.230 nan 0.000 0.433 186 K N -0.007 120.250 120.400 -0.238 0.000 2.148 186 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 186 K C 2.210 178.716 176.600 -0.157 0.000 1.050 186 K CA 1.131 57.313 56.287 -0.175 0.000 0.942 186 K CB -0.192 32.209 32.500 -0.166 0.000 0.724 186 K HN 0.265 nan 8.250 nan 0.000 0.446 187 A N 0.963 123.647 122.820 -0.228 0.000 2.024 187 A HA -0.101 4.218 4.320 -0.000 0.000 0.220 187 A C 2.223 179.770 177.584 -0.063 0.000 1.164 187 A CA 1.879 53.838 52.037 -0.130 0.000 0.643 187 A CB -0.755 18.160 19.000 -0.141 0.000 0.806 187 A HN 0.433 nan 8.150 nan 0.000 0.451 188 G N -1.610 107.142 108.800 -0.080 0.000 2.683 188 G HA2 0.279 4.239 3.960 -0.000 0.000 0.213 188 G HA3 0.279 4.239 3.960 -0.000 0.000 0.213 188 G C 1.144 176.026 174.900 -0.029 0.000 1.142 188 G CA 0.819 45.897 45.100 -0.036 0.000 0.793 188 G HN 0.770 nan 8.290 nan 0.000 0.534 189 A N 0.105 122.898 122.820 -0.045 0.000 2.387 189 A HA 0.316 4.636 4.320 -0.000 0.000 0.234 189 A C 0.380 177.948 177.584 -0.026 0.000 1.253 189 A CA -0.122 51.895 52.037 -0.034 0.000 0.894 189 A CB 0.075 19.047 19.000 -0.046 0.000 0.963 189 A HN 0.176 nan 8.150 nan 0.000 0.508 190 D N 1.264 121.651 120.400 -0.022 0.000 2.365 190 D HA 0.326 4.966 4.640 -0.000 0.000 0.237 190 D C 0.665 176.963 176.300 -0.004 0.000 1.190 190 D CA 0.013 54.005 54.000 -0.014 0.000 0.867 190 D CB 0.490 41.284 40.800 -0.011 0.000 1.050 190 D HN 0.344 nan 8.370 nan 0.000 0.491 191 L N 1.543 122.764 121.223 -0.004 0.000 3.888 191 L HA 0.165 4.505 4.340 -0.000 0.000 0.369 191 L C 0.709 177.579 176.870 0.001 0.000 1.200 191 L CA -0.245 54.596 54.840 0.001 0.000 1.268 191 L CB -0.504 41.557 42.059 0.002 0.000 1.573 191 L HN 0.219 nan 8.230 nan 0.000 0.632 192 S N 0.233 115.932 115.700 -0.001 0.000 2.595 192 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 192 S C 1.052 175.652 174.600 0.000 0.000 0.974 192 S CA 0.464 58.663 58.200 -0.001 0.000 0.942 192 S CB -0.472 62.726 63.200 -0.003 0.000 0.766 192 S HN 0.638 nan 8.310 nan 0.000 0.536 193 K N 0.606 121.007 120.400 0.002 0.000 2.414 193 K HA 0.270 4.590 4.320 -0.000 0.000 0.204 193 K C -0.088 176.515 176.600 0.006 0.000 1.026 193 K CA -0.119 56.170 56.287 0.004 0.000 1.108 193 K CB 0.518 33.022 32.500 0.005 0.000 0.855 193 K HN 0.203 nan 8.250 nan 0.000 0.517 194 K N 1.623 122.026 120.400 0.006 0.000 2.208 194 K HA 0.207 4.527 4.320 -0.000 0.000 0.247 194 K C 0.173 176.777 176.600 0.006 0.000 0.953 194 K CA -0.526 55.766 56.287 0.008 0.000 0.837 194 K CB 1.818 34.325 32.500 0.011 0.000 1.131 194 K HN 0.044 nan 8.250 nan 0.000 0.431 195 T N -2.361 112.197 114.554 0.006 0.000 2.868 195 T HA 0.060 4.410 4.350 -0.000 0.000 0.292 195 T C 1.623 176.324 174.700 0.001 0.000 1.028 195 T CA -0.653 61.449 62.100 0.002 0.000 1.059 195 T CB 0.690 69.559 68.868 0.001 0.000 0.991 195 T HN 0.368 nan 8.240 nan 0.000 0.531 196 V N -0.500 119.411 119.914 -0.006 0.000 2.490 196 V HA -0.074 4.046 4.120 -0.000 0.000 0.250 196 V C 2.293 178.380 176.094 -0.012 0.000 1.061 196 V CA 1.594 63.887 62.300 -0.012 0.000 1.064 196 V CB -1.375 30.433 31.823 -0.025 0.000 0.670 196 V HN 0.857 nan 8.190 nan 0.000 0.461 197 E N 0.981 121.175 120.200 -0.010 0.000 2.118 197 E HA -0.179 4.170 4.350 -0.000 0.000 0.195 197 E C 2.210 178.819 176.600 0.015 0.000 0.992 197 E CA 1.909 58.307 56.400 -0.004 0.000 0.804 197 E CB -0.332 29.366 29.700 -0.003 0.000 0.741 197 E HN 0.795 nan 8.360 nan 0.000 0.458 198 E N 0.106 120.316 120.200 0.017 0.000 2.072 198 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 198 E C 2.078 178.700 176.600 0.037 0.000 0.982 198 E CA 0.518 56.934 56.400 0.027 0.000 0.803 198 E CB -0.071 29.642 29.700 0.021 0.000 0.755 198 E HN 0.183 nan 8.360 nan 0.000 0.453 199 L N 0.981 122.222 121.223 0.030 0.000 2.043 199 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 199 L C 2.555 179.467 176.870 0.070 0.000 1.075 199 L CA 1.284 56.148 54.840 0.039 0.000 0.752 199 L CB -0.572 41.502 42.059 0.025 0.000 0.891 199 L HN 0.319 nan 8.230 nan 0.000 0.432 200 I N -3.979 116.636 120.570 0.076 0.000 3.684 200 I HA -0.008 4.162 4.170 -0.000 0.000 0.304 200 I C 1.928 178.171 176.117 0.210 0.000 1.278 200 I CA 0.812 62.208 61.300 0.160 0.000 1.272 200 I CB 0.052 38.089 38.000 0.062 0.000 1.029 200 I HN 0.150 nan 8.210 nan 0.000 0.458 201 S N 1.189 116.962 115.700 0.121 0.000 2.619 201 S HA 0.132 4.602 4.470 -0.000 0.000 0.238 201 S C 1.721 176.366 174.600 0.076 0.000 1.068 201 S CA 0.194 58.457 58.200 0.105 0.000 0.926 201 S CB -0.580 62.667 63.200 0.077 0.000 0.864 201 S HN 0.478 nan 8.310 nan 0.000 0.493 202 L N 0.717 121.981 121.223 0.067 0.000 2.079 202 L HA 0.266 4.606 4.340 -0.000 0.000 0.210 202 L C 0.879 177.790 176.870 0.068 0.000 1.081 202 L CA 2.066 56.942 54.840 0.060 0.000 0.752 202 L CB -0.812 41.278 42.059 0.052 0.000 0.896 202 L HN 0.237 nan 8.230 nan 0.000 0.433 203 D N 0.205 120.644 120.400 0.065 0.000 2.938 203 D HA 0.484 5.124 4.640 -0.000 0.000 0.369 203 D C -0.455 175.861 176.300 0.026 0.000 1.301 203 D CA -0.048 53.986 54.000 0.056 0.000 0.805 203 D CB 0.436 41.271 40.800 0.059 0.000 1.161 203 D HN 0.438 nan 8.370 nan 0.000 0.474 204 A N 1.121 123.951 122.820 0.016 0.000 2.306 204 A HA 0.731 5.051 4.320 -0.000 0.000 0.314 204 A C -0.073 177.448 177.584 -0.105 0.000 1.164 204 A CA -0.450 51.569 52.037 -0.029 0.000 0.822 204 A CB 0.897 19.910 19.000 0.021 0.000 1.130 204 A HN 0.174 nan 8.150 nan 0.000 0.496 205 K N 1.740 122.048 120.400 -0.153 0.000 2.427 205 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 205 K C -0.968 175.397 176.600 -0.391 0.000 0.931 205 K CA -0.487 55.604 56.287 -0.327 0.000 0.793 205 K CB 2.550 34.790 32.500 -0.433 0.000 1.211 205 K HN 0.822 nan 8.250 nan 0.000 0.426 206 E N 1.828 121.750 120.200 -0.464 0.000 2.277 206 E HA 0.430 4.780 4.350 -0.000 0.000 0.274 206 E C -0.911 175.289 176.600 -0.668 0.000 1.022 206 E CA -0.385 55.800 56.400 -0.359 0.000 0.853 206 E CB 0.906 30.498 29.700 -0.179 0.000 1.086 206 E HN 0.240 nan 8.360 nan 0.000 0.397 207 F N -0.541 119.378 119.950 -0.052 0.000 2.643 207 F HA 0.340 4.867 4.527 -0.000 0.000 0.314 207 F C -0.210 175.580 175.800 -0.017 0.000 1.096 207 F CA -0.862 57.119 58.000 -0.032 0.000 0.953 207 F CB 2.202 41.178 39.000 -0.041 0.000 1.345 207 F HN 0.121 nan 8.300 nan 0.000 0.468 208 T N 3.203 117.879 114.554 0.203 0.000 2.864 208 T HA 0.517 4.867 4.350 -0.000 0.000 0.310 208 T C -0.683 174.074 174.700 0.095 0.000 1.040 208 T CA -0.457 61.714 62.100 0.117 0.000 0.977 208 T CB 0.349 69.263 68.868 0.076 0.000 0.976 208 T HN 0.301 nan 8.240 nan 0.000 0.459 209 L N 3.807 125.068 121.223 0.063 0.000 2.272 209 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 209 L C 1.386 178.264 176.870 0.014 0.000 1.045 209 L CA -0.431 54.423 54.840 0.023 0.000 0.842 209 L CB 0.083 42.135 42.059 -0.013 0.000 1.224 209 L HN 0.979 nan 8.230 nan 0.000 0.430 210 G N 3.070 111.878 108.800 0.013 0.000 2.596 210 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.304 210 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.304 210 G C 0.896 175.807 174.900 0.018 0.000 1.189 210 G CA 0.634 45.740 45.100 0.010 0.000 0.986 210 G HN 0.686 nan 8.290 nan 0.000 0.548 211 S N 0.555 116.264 115.700 0.014 0.000 2.501 211 S HA 0.253 4.723 4.470 -0.000 0.000 0.220 211 S C 0.878 175.492 174.600 0.023 0.000 0.997 211 S CA 1.219 59.429 58.200 0.017 0.000 0.919 211 S CB 0.214 63.421 63.200 0.013 0.000 0.778 211 S HN 0.628 nan 8.310 nan 0.000 0.523 212 K N 2.473 122.888 120.400 0.024 0.000 2.249 212 K HA 0.331 4.650 4.320 -0.000 0.000 0.280 212 K C -0.432 176.194 176.600 0.042 0.000 1.033 212 K CA -0.097 56.208 56.287 0.030 0.000 0.946 212 K CB 1.113 33.627 32.500 0.024 0.000 1.005 212 K HN 0.250 nan 8.250 nan 0.000 0.469 213 K N 2.007 122.435 120.400 0.045 0.000 2.227 213 K HA 0.319 4.639 4.320 -0.000 0.000 0.280 213 K C -0.971 175.667 176.600 0.063 0.000 1.041 213 K CA -0.490 55.830 56.287 0.054 0.000 0.905 213 K CB 0.775 33.303 32.500 0.047 0.000 1.068 213 K HN 0.239 nan 8.250 nan 0.000 0.470 214 V N 3.271 123.233 119.914 0.079 0.000 2.925 214 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 214 V C -1.084 175.045 176.094 0.058 0.000 1.104 214 V CA -0.880 61.465 62.300 0.074 0.000 0.954 214 V CB 1.955 33.828 31.823 0.082 0.000 1.022 214 V HN 0.874 nan 8.190 nan 0.000 0.427 215 E N 2.951 123.109 120.200 -0.071 0.000 2.234 215 E HA 0.685 5.035 4.350 -0.000 0.000 0.266 215 E C -1.726 174.604 176.600 -0.450 0.000 0.877 215 E CA -0.587 55.668 56.400 -0.242 0.000 0.758 215 E CB 1.883 31.367 29.700 -0.360 0.000 1.170 215 E HN 0.649 nan 8.360 nan 0.000 0.415 216 I N 3.416 123.860 120.570 -0.209 0.000 2.418 216 I HA 0.574 4.744 4.170 -0.000 0.000 0.287 216 I C -0.427 175.589 176.117 -0.168 0.000 1.008 216 I CA -0.724 60.467 61.300 -0.181 0.000 1.104 216 I CB 1.765 39.775 38.000 0.017 0.000 1.264 216 I HN 0.526 nan 8.210 nan 0.000 0.438 217 A N 5.897 128.602 122.820 -0.191 0.000 2.355 217 A HA 0.778 5.098 4.320 -0.000 0.000 0.324 217 A C -0.885 176.722 177.584 0.037 0.000 1.117 217 A CA -0.520 51.503 52.037 -0.024 0.000 0.785 217 A CB 1.905 20.981 19.000 0.126 0.000 1.254 217 A HN 0.715 nan 8.150 nan 0.000 0.453 218 Q N 0.497 120.324 119.800 0.044 0.000 2.372 218 Q HA 0.654 4.994 4.340 -0.000 0.000 0.273 218 Q C -1.588 174.438 176.000 0.043 0.000 1.078 218 Q CA -0.750 55.076 55.803 0.038 0.000 0.806 218 Q CB 2.267 31.021 28.738 0.028 0.000 1.332 218 Q HN 0.917 nan 8.270 nan 0.000 0.435 219 V N 0.902 120.836 119.914 0.033 0.000 2.540 219 V HA 0.588 4.708 4.120 -0.000 0.000 0.302 219 V C -0.780 175.320 176.094 0.011 0.000 1.035 219 V CA -1.129 61.186 62.300 0.026 0.000 0.873 219 V CB 1.625 33.465 31.823 0.028 0.000 0.992 219 V HN 0.702 nan 8.190 nan 0.000 0.428 220 N N 2.315 121.019 118.700 0.006 0.000 2.458 220 N HA 0.582 5.322 4.740 -0.000 0.000 0.270 220 N C -0.142 175.361 175.510 -0.011 0.000 1.102 220 N CA 0.198 53.244 53.050 -0.007 0.000 0.967 220 N CB 1.590 40.069 38.487 -0.013 0.000 1.078 220 N HN 0.991 nan 8.380 nan 0.000 0.471 221 T N -0.628 113.916 114.554 -0.016 0.000 2.896 221 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 221 T C 0.745 175.430 174.700 -0.024 0.000 1.108 221 T CA -0.770 61.320 62.100 -0.018 0.000 1.004 221 T CB 0.856 69.717 68.868 -0.013 0.000 1.159 221 T HN 0.170 nan 8.240 nan 0.000 0.499 222 V N -0.008 119.890 119.914 -0.025 0.000 3.647 222 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 222 V C 0.048 176.129 176.094 -0.021 0.000 1.314 222 V CA 0.310 62.594 62.300 -0.027 0.000 1.125 222 V CB -0.325 31.479 31.823 -0.031 0.000 0.907 222 V HN 0.745 nan 8.190 nan 0.000 0.434 223 D N -0.815 119.574 120.400 -0.018 0.000 2.419 223 D HA 0.337 4.977 4.640 -0.000 0.000 0.219 223 D C 0.579 176.871 176.300 -0.014 0.000 1.349 223 D CA -0.473 53.518 54.000 -0.015 0.000 0.964 223 D CB 0.966 41.758 40.800 -0.014 0.000 1.463 223 D HN 0.040 nan 8.370 nan 0.000 0.573 224 I N 1.843 122.404 120.570 -0.015 0.000 2.286 224 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 224 I C 2.054 178.164 176.117 -0.012 0.000 1.115 224 I CA 0.729 62.020 61.300 -0.014 0.000 1.392 224 I CB 0.184 38.173 38.000 -0.018 0.000 1.065 224 I HN 0.475 nan 8.210 nan 0.000 0.418 225 E N 0.736 120.930 120.200 -0.011 0.000 2.150 225 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 225 E C 1.595 178.190 176.600 -0.008 0.000 0.985 225 E CA 1.162 57.556 56.400 -0.010 0.000 0.814 225 E CB -0.317 29.378 29.700 -0.009 0.000 0.752 225 E HN 0.584 nan 8.360 nan 0.000 0.466 226 D N 0.348 120.743 120.400 -0.008 0.000 2.384 226 D HA -0.104 4.536 4.640 -0.000 0.000 0.222 226 D C 1.542 177.838 176.300 -0.006 0.000 0.976 226 D CA 0.604 54.600 54.000 -0.007 0.000 0.915 226 D CB 0.212 41.008 40.800 -0.007 0.000 0.896 226 D HN 0.051 nan 8.370 nan 0.000 0.523 227 V N 0.184 120.094 119.914 -0.006 0.000 2.788 227 V HA -0.005 4.115 4.120 -0.000 0.000 0.241 227 V C 2.559 178.650 176.094 -0.006 0.000 1.083 227 V CA 0.524 62.822 62.300 -0.004 0.000 1.103 227 V CB -0.308 31.514 31.823 -0.002 0.000 0.800 227 V HN 0.081 nan 8.190 nan 0.000 0.476 228 K N 1.600 121.995 120.400 -0.007 0.000 2.283 228 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 228 K C 2.002 178.597 176.600 -0.008 0.000 1.048 228 K CA 1.276 57.558 56.287 -0.008 0.000 0.948 228 K CB 0.024 32.519 32.500 -0.009 0.000 0.742 228 K HN 0.624 nan 8.250 nan 0.000 0.458 229 K N -0.182 120.214 120.400 -0.008 0.000 2.486 229 K HA -0.060 4.260 4.320 -0.000 0.000 0.194 229 K C 0.883 177.478 176.600 -0.009 0.000 1.033 229 K CA 0.643 56.925 56.287 -0.008 0.000 1.004 229 K CB 0.150 32.645 32.500 -0.007 0.000 0.798 229 K HN 0.016 nan 8.250 nan 0.000 0.495 230 R N 0.921 121.416 120.500 -0.010 0.000 2.552 230 R HA 0.098 4.438 4.340 -0.000 0.000 0.314 230 R C 1.502 177.793 176.300 -0.016 0.000 1.041 230 R CA -0.148 55.945 56.100 -0.012 0.000 1.076 230 R CB 0.178 30.471 30.300 -0.011 0.000 1.290 230 R HN 0.317 nan 8.270 nan 0.000 0.563 231 Q N 1.320 121.111 119.800 -0.014 0.000 2.135 231 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 231 Q C 1.881 177.867 176.000 -0.023 0.000 0.981 231 Q CA 1.992 57.785 55.803 -0.017 0.000 0.856 231 Q CB 0.001 28.732 28.738 -0.013 0.000 0.902 231 Q HN 0.466 nan 8.270 nan 0.000 0.425 232 A N 0.375 123.183 122.820 -0.020 0.000 1.902 232 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 232 A C 1.753 179.319 177.584 -0.029 0.000 1.181 232 A CA 1.696 53.720 52.037 -0.022 0.000 0.623 232 A CB -0.404 18.585 19.000 -0.017 0.000 0.818 232 A HN 0.428 nan 8.150 nan 0.000 0.443 233 E N 0.078 120.262 120.200 -0.028 0.000 2.107 233 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 233 E C 1.881 178.453 176.600 -0.047 0.000 0.982 233 E CA 0.768 57.148 56.400 -0.032 0.000 0.809 233 E CB -0.350 29.335 29.700 -0.025 0.000 0.756 233 E HN 0.617 nan 8.360 nan 0.000 0.459 234 L N 0.729 121.924 121.223 -0.047 0.000 2.027 234 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 234 L C 2.261 179.070 176.870 -0.101 0.000 1.074 234 L CA 1.317 56.116 54.840 -0.069 0.000 0.745 234 L CB -0.314 41.716 42.059 -0.048 0.000 0.898 234 L HN 0.149 nan 8.230 nan 0.000 0.433 235 E N -0.009 120.146 120.200 -0.076 0.000 2.118 235 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 235 E C 2.268 178.814 176.600 -0.089 0.000 0.992 235 E CA 1.174 57.526 56.400 -0.081 0.000 0.804 235 E CB -0.162 29.510 29.700 -0.047 0.000 0.741 235 E HN 0.525 nan 8.360 nan 0.000 0.458 236 A N 1.205 123.982 122.820 -0.071 0.000 1.877 236 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 236 A C 2.567 180.099 177.584 -0.087 0.000 1.186 236 A CA 1.902 53.901 52.037 -0.064 0.000 0.620 236 A CB -0.880 18.093 19.000 -0.046 0.000 0.822 236 A HN 0.237 nan 8.150 nan 0.000 0.443 237 V N -2.102 117.749 119.914 -0.105 0.000 2.548 237 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 237 V C 2.231 178.200 176.094 -0.208 0.000 1.055 237 V CA 1.694 63.921 62.300 -0.123 0.000 1.065 237 V CB -0.870 30.891 31.823 -0.103 0.000 0.681 237 V HN 0.459 nan 8.190 nan 0.000 0.462 238 I N 2.378 122.763 120.570 -0.309 0.000 2.202 238 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 238 I C 2.954 178.888 176.117 -0.306 0.000 1.091 238 I CA 1.910 62.878 61.300 -0.554 0.000 1.368 238 I CB -0.402 37.218 38.000 -0.633 0.000 1.058 238 I HN 0.545 nan 8.210 nan 0.000 0.410 239 S N 0.681 116.278 115.700 -0.171 0.000 2.399 239 S HA -0.269 4.201 4.470 -0.000 0.000 0.231 239 S C 2.010 176.576 174.600 -0.058 0.000 1.022 239 S CA 1.338 59.488 58.200 -0.083 0.000 0.983 239 S CB -0.419 62.749 63.200 -0.055 0.000 0.803 239 S HN 0.401 nan 8.310 nan 0.000 0.480 240 K N 0.908 121.266 120.400 -0.070 0.000 2.026 240 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 240 K C 1.953 178.538 176.600 -0.025 0.000 1.048 240 K CA 1.534 57.796 56.287 -0.042 0.000 0.929 240 K CB -0.343 32.130 32.500 -0.045 0.000 0.713 240 K HN 0.316 nan 8.250 nan 0.000 0.439 241 V N 0.653 120.542 119.914 -0.042 0.000 2.358 241 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 241 V C 2.277 178.412 176.094 0.069 0.000 1.047 241 V CA 1.353 63.666 62.300 0.022 0.000 1.035 241 V CB -0.048 31.799 31.823 0.040 0.000 0.658 241 V HN 0.168 nan 8.190 nan 0.000 0.452 242 V N 0.324 120.270 119.914 0.054 0.000 2.332 242 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 242 V C 2.652 178.779 176.094 0.055 0.000 1.055 242 V CA 2.186 64.538 62.300 0.086 0.000 1.038 242 V CB -0.981 30.885 31.823 0.071 0.000 0.651 242 V HN 0.573 nan 8.190 nan 0.000 0.450 243 A N -0.600 122.238 122.820 0.029 0.000 1.872 243 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 243 A C 2.165 179.764 177.584 0.025 0.000 1.187 243 A CA 1.616 53.667 52.037 0.023 0.000 0.614 243 A CB -0.427 18.579 19.000 0.010 0.000 0.826 243 A HN 0.597 nan 8.150 nan 0.000 0.442 244 E N -0.254 119.962 120.200 0.025 0.000 2.106 244 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 244 E C 1.452 178.071 176.600 0.032 0.000 0.984 244 E CA 1.157 57.572 56.400 0.025 0.000 0.806 244 E CB -0.071 29.642 29.700 0.022 0.000 0.750 244 E HN 0.501 nan 8.360 nan 0.000 0.458 245 K N 0.374 120.802 120.400 0.046 0.000 2.374 245 K HA 0.092 4.412 4.320 -0.000 0.000 0.196 245 K C -0.254 176.374 176.600 0.047 0.000 1.023 245 K CA -0.071 56.245 56.287 0.049 0.000 1.103 245 K CB 0.395 32.936 32.500 0.068 0.000 0.848 245 K HN 0.055 nan 8.250 nan 0.000 0.528 246 N N 1.643 120.369 118.700 0.044 0.000 2.725 246 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 246 N C -0.635 174.905 175.510 0.051 0.000 1.031 246 N CA 0.794 53.869 53.050 0.041 0.000 0.720 246 N CB -1.644 36.862 38.487 0.032 0.000 0.930 246 N HN 0.266 nan 8.380 nan 0.000 0.543 247 L N 0.215 121.479 121.223 0.069 0.000 2.397 247 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 247 L C 1.629 178.543 176.870 0.073 0.000 1.148 247 L CA -0.255 54.634 54.840 0.081 0.000 0.825 247 L CB 0.535 42.669 42.059 0.126 0.000 1.117 247 L HN 0.005 nan 8.230 nan 0.000 0.456 248 D N 1.516 121.955 120.400 0.065 0.000 2.289 248 D HA 0.111 4.751 4.640 -0.000 0.000 0.207 248 D C -0.072 176.270 176.300 0.069 0.000 0.966 248 D CA 0.987 55.021 54.000 0.056 0.000 0.868 248 D CB 0.786 41.612 40.800 0.043 0.000 0.943 248 D HN 0.146 nan 8.370 nan 0.000 0.514 249 L N -0.217 121.058 121.223 0.087 0.000 2.549 249 L HA 0.387 4.726 4.340 -0.000 0.000 0.259 249 L C -2.192 174.767 176.870 0.147 0.000 0.934 249 L CA -0.818 54.085 54.840 0.105 0.000 0.865 249 L CB 2.203 44.304 42.059 0.070 0.000 1.352 249 L HN -0.271 nan 8.230 nan 0.000 0.410 250 F N 5.782 125.757 119.950 0.043 0.000 2.477 250 F HA 0.736 5.263 4.527 -0.000 0.000 0.335 250 F C -1.555 174.270 175.800 0.043 0.000 1.130 250 F CA -0.773 57.254 58.000 0.046 0.000 0.948 250 F CB 1.687 40.708 39.000 0.035 0.000 1.154 250 F HN 0.485 nan 8.300 nan 0.000 0.439 251 L N 7.839 129.088 121.223 0.043 0.000 2.319 251 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 251 L C -1.848 175.084 176.870 0.104 0.000 1.005 251 L CA -0.718 54.188 54.840 0.110 0.000 0.828 251 L CB 1.260 43.341 42.059 0.036 0.000 1.227 251 L HN 0.633 nan 8.230 nan 0.000 0.415 252 L N 6.283 127.653 121.223 0.246 0.000 2.275 252 L HA 0.623 4.963 4.340 -0.000 0.000 0.288 252 L C -0.967 175.947 176.870 0.074 0.000 1.046 252 L CA -0.060 54.905 54.840 0.208 0.000 0.805 252 L CB 1.588 43.793 42.059 0.243 0.000 1.193 252 L HN 0.421 nan 8.230 nan 0.000 0.426 253 V N 7.220 127.156 119.914 0.037 0.000 2.350 253 V HA 0.393 4.513 4.120 -0.000 0.000 0.285 253 V C 0.058 176.149 176.094 -0.004 0.000 1.014 253 V CA -0.357 61.934 62.300 -0.015 0.000 0.831 253 V CB 1.184 32.988 31.823 -0.032 0.000 1.000 253 V HN 0.583 nan 8.190 nan 0.000 0.433 254 I N 4.516 125.077 120.570 -0.015 0.000 2.307 254 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 254 I C 0.323 176.426 176.117 -0.023 0.000 1.054 254 I CA 0.103 61.398 61.300 -0.009 0.000 1.218 254 I CB 1.085 39.081 38.000 -0.006 0.000 1.398 254 I HN 0.498 nan 8.210 nan 0.000 0.475 255 T N 3.659 118.202 114.554 -0.019 0.000 2.744 255 T HA 0.118 4.468 4.350 -0.000 0.000 0.291 255 T C -0.099 174.588 174.700 -0.022 0.000 0.957 255 T CA -0.485 61.600 62.100 -0.025 0.000 1.002 255 T CB 1.132 69.988 68.868 -0.021 0.000 0.919 255 T HN 0.372 nan 8.240 nan 0.000 0.468 256 D N 3.254 123.639 120.400 -0.025 0.000 2.359 256 D HA 0.068 4.708 4.640 -0.000 0.000 0.250 256 D C 1.423 177.709 176.300 -0.024 0.000 1.264 256 D CA -0.719 53.267 54.000 -0.024 0.000 0.911 256 D CB 0.338 41.124 40.800 -0.023 0.000 1.056 256 D HN 0.645 nan 8.370 nan 0.000 0.499 257 I N 0.425 120.978 120.570 -0.027 0.000 3.111 257 I HA -0.069 4.101 4.170 -0.000 0.000 0.272 257 I C 0.764 176.862 176.117 -0.032 0.000 1.268 257 I CA 0.305 61.586 61.300 -0.031 0.000 1.467 257 I CB 0.107 38.084 38.000 -0.040 0.000 1.087 257 I HN 0.148 nan 8.210 nan 0.000 0.467 258 L N 0.557 121.762 121.223 -0.029 0.000 2.667 258 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 258 L C 1.463 178.322 176.870 -0.018 0.000 1.138 258 L CA 0.724 55.549 54.840 -0.025 0.000 0.921 258 L CB -0.406 41.636 42.059 -0.027 0.000 1.180 258 L HN 0.218 nan 8.230 nan 0.000 0.487 259 E N -1.036 119.154 120.200 -0.017 0.000 2.639 259 E HA 0.192 4.542 4.350 -0.000 0.000 0.225 259 E C -0.126 176.466 176.600 -0.012 0.000 0.921 259 E CA -0.104 56.288 56.400 -0.014 0.000 1.184 259 E CB 0.415 30.107 29.700 -0.015 0.000 1.160 259 E HN 0.297 nan 8.360 nan 0.000 0.547 260 N N 2.559 121.251 118.700 -0.014 0.000 2.714 260 N HA -0.147 4.593 4.740 -0.000 0.000 0.252 260 N C -0.981 174.519 175.510 -0.017 0.000 1.014 260 N CA 0.900 53.942 53.050 -0.013 0.000 0.735 260 N CB -0.288 38.196 38.487 -0.005 0.000 0.924 260 N HN 0.164 nan 8.380 nan 0.000 0.540 261 D N -0.512 119.874 120.400 -0.024 0.000 2.523 261 D HA 0.515 5.155 4.640 -0.000 0.000 0.236 261 D C -0.552 175.721 176.300 -0.045 0.000 1.094 261 D CA -0.037 53.943 54.000 -0.033 0.000 0.942 261 D CB 1.866 42.648 40.800 -0.030 0.000 1.447 261 D HN -0.085 nan 8.370 nan 0.000 0.479 262 S N 0.248 115.908 115.700 -0.067 0.000 2.536 262 S HA 0.546 5.016 4.470 -0.000 0.000 0.287 262 S C -1.161 173.382 174.600 -0.095 0.000 1.101 262 S CA -0.607 57.544 58.200 -0.082 0.000 0.950 262 S CB 1.802 64.937 63.200 -0.109 0.000 1.056 262 S HN 0.327 nan 8.310 nan 0.000 0.481 263 L N 3.092 124.270 121.223 -0.074 0.000 2.296 263 L HA 0.829 5.169 4.340 -0.000 0.000 0.286 263 L C -0.141 176.684 176.870 -0.076 0.000 1.023 263 L CA -0.258 54.540 54.840 -0.071 0.000 0.812 263 L CB 0.867 42.901 42.059 -0.042 0.000 1.223 263 L HN 0.750 nan 8.230 nan 0.000 0.421 264 A N 5.105 127.865 122.820 -0.099 0.000 2.309 264 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 264 A C -1.111 176.460 177.584 -0.022 0.000 1.165 264 A CA -0.463 51.526 52.037 -0.080 0.000 0.821 264 A CB 0.727 19.644 19.000 -0.137 0.000 1.102 264 A HN 0.738 nan 8.150 nan 0.000 0.500 265 L N 2.604 123.838 121.223 0.019 0.000 2.343 265 L HA 0.756 5.096 4.340 -0.000 0.000 0.278 265 L C -0.121 176.799 176.870 0.084 0.000 0.996 265 L CA -0.172 54.692 54.840 0.041 0.000 0.831 265 L CB 1.291 43.374 42.059 0.040 0.000 1.232 265 L HN 0.823 nan 8.230 nan 0.000 0.413 266 A N 6.366 129.231 122.820 0.074 0.000 2.330 266 A HA 0.865 5.185 4.320 -0.000 0.000 0.313 266 A C -1.162 176.476 177.584 0.091 0.000 1.124 266 A CA -0.494 51.605 52.037 0.103 0.000 0.774 266 A CB 0.832 19.883 19.000 0.085 0.000 1.198 266 A HN 0.535 nan 8.150 nan 0.000 0.465 267 I N 1.578 122.222 120.570 0.122 0.000 2.533 267 I HA 0.805 4.975 4.170 -0.000 0.000 0.290 267 I C 0.473 176.651 176.117 0.102 0.000 1.056 267 I CA 0.221 61.572 61.300 0.085 0.000 1.057 267 I CB 1.117 39.145 38.000 0.046 0.000 1.240 267 I HN 1.202 nan 8.210 nan 0.000 0.423 268 G N 5.197 114.038 108.800 0.069 0.000 2.347 268 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.477 268 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.477 268 G C 0.058 174.989 174.900 0.051 0.000 1.349 268 G CA -0.724 44.416 45.100 0.067 0.000 1.000 268 G HN 0.431 nan 8.290 nan 0.000 0.605 269 N N -0.029 118.698 118.700 0.044 0.000 2.289 269 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 269 N C 1.315 176.845 175.510 0.033 0.000 1.016 269 N CA 1.369 54.440 53.050 0.034 0.000 0.872 269 N CB 0.137 38.642 38.487 0.029 0.000 0.973 269 N HN 0.545 nan 8.380 nan 0.000 0.433 270 E N -0.070 120.153 120.200 0.040 0.000 2.451 270 E HA 0.250 4.600 4.350 -0.000 0.000 0.194 270 E C 1.229 177.854 176.600 0.042 0.000 1.027 270 E CA -0.236 56.185 56.400 0.035 0.000 0.914 270 E CB 0.116 29.834 29.700 0.031 0.000 1.054 270 E HN 0.195 nan 8.360 nan 0.000 0.461 271 A N 1.298 124.147 122.820 0.049 0.000 1.986 271 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 271 A C 2.337 179.953 177.584 0.052 0.000 1.171 271 A CA 1.829 53.900 52.037 0.057 0.000 0.640 271 A CB -0.329 18.703 19.000 0.054 0.000 0.811 271 A HN 0.291 nan 8.150 nan 0.000 0.451 272 A N -0.549 122.294 122.820 0.039 0.000 2.024 272 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 272 A C 1.913 179.516 177.584 0.031 0.000 1.164 272 A CA 1.744 53.801 52.037 0.033 0.000 0.643 272 A CB -0.297 18.717 19.000 0.023 0.000 0.806 272 A HN 0.329 nan 8.150 nan 0.000 0.451 273 K N -0.149 120.266 120.400 0.025 0.000 2.362 273 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 273 K C 1.760 178.371 176.600 0.017 0.000 1.046 273 K CA 0.912 57.204 56.287 0.008 0.000 0.952 273 K CB -0.757 31.740 32.500 -0.004 0.000 0.753 273 K HN 0.399 nan 8.250 nan 0.000 0.466 274 V N 1.234 121.193 119.914 0.075 0.000 2.453 274 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 274 V C 2.062 178.279 176.094 0.205 0.000 1.048 274 V CA 1.512 63.921 62.300 0.182 0.000 1.049 274 V CB -0.339 31.601 31.823 0.196 0.000 0.672 274 V HN 0.358 nan 8.190 nan 0.000 0.457 275 E N 0.075 120.344 120.200 0.115 0.000 2.077 275 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 275 E C 2.279 178.913 176.600 0.056 0.000 0.989 275 E CA 1.406 57.861 56.400 0.092 0.000 0.800 275 E CB -0.144 29.589 29.700 0.056 0.000 0.746 275 E HN 0.498 nan 8.360 nan 0.000 0.452 276 K N 0.629 121.037 120.400 0.012 0.000 2.057 276 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 276 K C 2.159 178.706 176.600 -0.089 0.000 1.050 276 K CA 1.047 57.317 56.287 -0.029 0.000 0.935 276 K CB -0.076 32.401 32.500 -0.038 0.000 0.715 276 K HN 0.068 nan 8.250 nan 0.000 0.439 277 A N 0.121 122.840 122.820 -0.168 0.000 1.933 277 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 277 A C 1.508 178.746 177.584 -0.578 0.000 1.175 277 A CA 1.290 53.062 52.037 -0.443 0.000 0.628 277 A CB -0.404 18.194 19.000 -0.671 0.000 0.814 277 A HN 0.382 nan 8.150 nan 0.000 0.444 278 F N -1.475 118.464 119.950 -0.018 0.000 2.682 278 F HA 0.240 4.767 4.527 -0.000 0.000 0.308 278 F C 0.336 176.129 175.800 -0.011 0.000 1.093 278 F CA -0.099 57.891 58.000 -0.016 0.000 1.244 278 F CB -0.290 38.702 39.000 -0.015 0.000 1.052 278 F HN 0.208 nan 8.300 nan 0.000 0.573 279 N N 0.871 119.634 118.700 0.104 0.000 2.708 279 N HA -0.152 4.588 4.740 -0.000 0.000 0.255 279 N C -1.007 174.552 175.510 0.081 0.000 1.046 279 N CA -0.044 53.046 53.050 0.067 0.000 0.715 279 N CB -0.893 37.619 38.487 0.041 0.000 0.895 279 N HN 0.098 nan 8.380 nan 0.000 0.545 280 V N 0.011 119.981 119.914 0.094 0.000 3.078 280 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 280 V C -0.224 175.903 176.094 0.056 0.000 1.138 280 V CA -0.398 61.950 62.300 0.079 0.000 1.007 280 V CB 2.597 34.487 31.823 0.111 0.000 1.045 280 V HN 0.174 nan 8.190 nan 0.000 0.432 281 T N 5.212 119.788 114.554 0.036 0.000 2.772 281 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 281 T C -0.328 174.386 174.700 0.023 0.000 0.994 281 T CA -0.240 61.877 62.100 0.029 0.000 0.951 281 T CB 0.679 69.558 68.868 0.020 0.000 0.933 281 T HN 0.408 nan 8.240 nan 0.000 0.447 282 L N 3.561 124.800 121.223 0.027 0.000 2.462 282 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 282 L C 0.832 177.712 176.870 0.015 0.000 1.166 282 L CA 0.170 55.023 54.840 0.022 0.000 0.880 282 L CB 0.285 42.361 42.059 0.029 0.000 1.142 282 L HN 0.582 nan 8.230 nan 0.000 0.473 283 E N 5.497 125.703 120.200 0.010 0.000 2.218 283 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 283 E C -0.264 176.339 176.600 0.005 0.000 0.879 283 E CA -0.455 55.949 56.400 0.007 0.000 0.762 283 E CB 1.114 30.817 29.700 0.004 0.000 1.166 283 E HN 0.686 nan 8.360 nan 0.000 0.415 284 N N 4.997 123.700 118.700 0.005 0.000 2.727 284 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 284 N C -0.574 174.939 175.510 0.005 0.000 1.048 284 N CA 0.793 53.845 53.050 0.004 0.000 0.714 284 N CB -0.674 37.814 38.487 0.001 0.000 0.959 284 N HN 0.765 nan 8.380 nan 0.000 0.544 285 N N -2.177 116.529 118.700 0.010 0.000 2.909 285 N HA -0.170 4.570 4.740 -0.000 0.000 0.242 285 N C -0.128 175.390 175.510 0.015 0.000 0.975 285 N CA 1.870 54.929 53.050 0.015 0.000 0.921 285 N CB -1.631 36.864 38.487 0.014 0.000 1.112 285 N HN 0.829 nan 8.380 nan 0.000 0.581 286 T N -3.003 111.555 114.554 0.007 0.000 2.916 286 T HA 0.903 5.253 4.350 -0.000 0.000 0.292 286 T C -0.523 174.172 174.700 -0.007 0.000 1.064 286 T CA -0.101 61.998 62.100 -0.002 0.000 1.011 286 T CB 3.147 72.011 68.868 -0.007 0.000 1.152 286 T HN 0.499 nan 8.240 nan 0.000 0.510 287 A N 1.547 124.352 122.820 -0.024 0.000 2.589 287 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 287 A C -1.248 176.299 177.584 -0.062 0.000 1.062 287 A CA -0.888 51.130 52.037 -0.032 0.000 0.686 287 A CB 1.335 20.324 19.000 -0.018 0.000 1.282 287 A HN 1.026 nan 8.150 nan 0.000 0.404 288 L N 2.255 123.447 121.223 -0.052 0.000 2.331 288 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 288 L C -0.952 175.861 176.870 -0.094 0.000 1.106 288 L CA -0.510 54.289 54.840 -0.067 0.000 0.824 288 L CB 0.678 42.712 42.059 -0.041 0.000 1.142 288 L HN 0.670 nan 8.230 nan 0.000 0.443 289 L N 5.447 126.583 121.223 -0.146 0.000 2.335 289 L HA 0.332 4.672 4.340 -0.000 0.000 0.268 289 L C -0.268 176.540 176.870 -0.103 0.000 1.037 289 L CA -0.778 53.950 54.840 -0.186 0.000 0.895 289 L CB 0.742 42.556 42.059 -0.408 0.000 1.266 289 L HN 0.528 nan 8.230 nan 0.000 0.439 290 K N 1.457 121.827 120.400 -0.050 0.000 2.350 290 K HA 0.431 4.751 4.320 -0.000 0.000 0.279 290 K C 1.194 177.785 176.600 -0.014 0.000 1.027 290 K CA 0.701 56.972 56.287 -0.027 0.000 0.969 290 K CB 0.851 33.344 32.500 -0.011 0.000 0.954 290 K HN 0.661 nan 8.250 nan 0.000 0.474 291 G N 0.855 109.647 108.800 -0.013 0.000 2.234 291 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 291 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 291 G C 0.022 174.922 174.900 0.000 0.000 0.987 291 G CA 0.088 45.188 45.100 -0.000 0.000 0.625 291 G HN 0.428 nan 8.290 nan 0.000 0.532 292 V N 1.887 121.791 119.914 -0.018 0.000 2.427 292 V HA 0.446 4.566 4.120 -0.000 0.000 0.268 292 V C 1.459 177.536 176.094 -0.028 0.000 1.046 292 V CA 0.620 62.909 62.300 -0.018 0.000 0.970 292 V CB 1.262 33.038 31.823 -0.078 0.000 1.001 292 V HN 1.137 nan 8.190 nan 0.000 0.476 293 V N 1.842 121.753 119.914 -0.006 0.000 3.426 293 V HA 0.379 4.499 4.120 -0.000 0.000 0.271 293 V C 0.656 176.754 176.094 0.006 0.000 1.530 293 V CA 0.527 62.824 62.300 -0.006 0.000 1.021 293 V CB 0.879 32.700 31.823 -0.004 0.000 0.824 293 V HN 0.640 nan 8.190 nan 0.000 0.432 294 S N 1.179 116.888 115.700 0.017 0.000 2.422 294 S HA 0.465 4.934 4.470 -0.000 0.000 0.308 294 S C 0.880 175.495 174.600 0.025 0.000 1.097 294 S CA -0.166 58.047 58.200 0.021 0.000 1.099 294 S CB 1.382 64.593 63.200 0.018 0.000 0.976 294 S HN 0.571 nan 8.310 nan 0.000 0.471 295 R N 4.477 124.993 120.500 0.026 0.000 2.066 295 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 295 R C 2.103 178.402 176.300 -0.001 0.000 1.131 295 R CA 1.960 58.072 56.100 0.019 0.000 0.955 295 R CB -0.279 30.046 30.300 0.041 0.000 0.851 295 R HN 0.796 nan 8.270 nan 0.000 0.432 296 K N 0.089 120.502 120.400 0.022 0.000 2.148 296 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 296 K C 1.963 178.550 176.600 -0.022 0.000 1.050 296 K CA 1.609 57.903 56.287 0.012 0.000 0.942 296 K CB -0.054 32.434 32.500 -0.021 0.000 0.724 296 K HN 0.110 nan 8.250 nan 0.000 0.446 297 K N 0.418 120.809 120.400 -0.015 0.000 2.244 297 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 297 K C 1.715 178.314 176.600 -0.001 0.000 1.052 297 K CA 0.471 56.751 56.287 -0.012 0.000 0.980 297 K CB 0.473 32.971 32.500 -0.004 0.000 0.838 297 K HN 0.159 nan 8.250 nan 0.000 0.481 298 Q N -0.590 119.225 119.800 0.025 0.000 2.246 298 Q HA 0.117 4.457 4.340 -0.000 0.000 0.222 298 Q C 1.145 177.230 176.000 0.141 0.000 0.851 298 Q CA -0.085 55.761 55.803 0.071 0.000 0.945 298 Q CB 1.527 30.320 28.738 0.093 0.000 1.122 298 Q HN 0.061 nan 8.270 nan 0.000 0.508 299 V N -1.275 118.690 119.914 0.086 0.000 2.840 299 V HA -0.043 4.077 4.120 -0.000 0.000 0.234 299 V C 1.872 177.925 176.094 -0.068 0.000 1.159 299 V CA 0.450 62.832 62.300 0.136 0.000 1.194 299 V CB 0.043 31.944 31.823 0.129 0.000 0.971 299 V HN 0.010 nan 8.190 nan 0.000 0.494 300 V N 1.311 121.127 119.914 -0.163 0.000 2.287 300 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 300 V C -0.057 175.916 176.094 -0.201 0.000 1.053 300 V CA 2.877 65.002 62.300 -0.292 0.000 1.027 300 V CB -1.844 29.733 31.823 -0.409 0.000 0.646 300 V HN 0.478 nan 8.190 nan 0.000 0.447 301 P HA -0.122 nan 4.420 nan 0.000 0.214 301 P C 1.975 179.189 177.300 -0.144 0.000 1.162 301 P CA 2.090 65.121 63.100 -0.116 0.000 0.879 301 P CB -0.303 31.348 31.700 -0.081 0.000 0.786 302 V N -2.813 116.988 119.914 -0.187 0.000 2.515 302 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 302 V C 2.162 178.081 176.094 -0.292 0.000 1.058 302 V CA 1.496 63.639 62.300 -0.263 0.000 1.064 302 V CB -1.786 29.799 31.823 -0.396 0.000 0.675 302 V HN -0.049 nan 8.190 nan 0.000 0.461 303 L N 1.183 122.237 121.223 -0.281 0.000 2.109 303 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 303 L C 2.584 179.363 176.870 -0.152 0.000 1.086 303 L CA 2.571 57.279 54.840 -0.220 0.000 0.760 303 L CB -1.117 40.842 42.059 -0.167 0.000 0.910 303 L HN 0.416 nan 8.230 nan 0.000 0.437 304 T N -0.468 113.999 114.554 -0.144 0.000 2.652 304 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 304 T C 1.450 176.098 174.700 -0.085 0.000 1.039 304 T CA 1.763 63.803 62.100 -0.100 0.000 1.153 304 T CB -0.369 68.446 68.868 -0.090 0.000 0.863 304 T HN 0.331 nan 8.240 nan 0.000 0.428 305 D N 1.236 121.577 120.400 -0.099 0.000 2.144 305 D HA 0.009 4.649 4.640 -0.000 0.000 0.199 305 D C 2.253 178.503 176.300 -0.083 0.000 0.984 305 D CA 1.178 55.127 54.000 -0.085 0.000 0.834 305 D CB -0.470 40.274 40.800 -0.093 0.000 0.955 305 D HN 0.429 nan 8.370 nan 0.000 0.465 306 A N -0.222 122.534 122.820 -0.108 0.000 2.014 306 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 306 A C 2.126 179.672 177.584 -0.063 0.000 1.163 306 A CA 0.916 52.897 52.037 -0.094 0.000 0.652 306 A CB -0.358 18.565 19.000 -0.127 0.000 0.808 306 A HN 0.150 nan 8.150 nan 0.000 0.449 307 M N -0.744 118.820 119.600 -0.060 0.000 2.334 307 M HA 0.212 4.692 4.480 -0.000 0.000 0.266 307 M C 1.344 177.627 176.300 -0.028 0.000 1.082 307 M CA 0.705 55.982 55.300 -0.038 0.000 1.141 307 M CB -0.105 32.475 32.600 -0.035 0.000 1.380 307 M HN 0.411 nan 8.290 nan 0.000 0.440 308 A N 0.000 122.800 122.820 -0.033 0.000 2.254 308 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 308 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 308 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486