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 1c92_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFDDAYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.553 176.600 -0.078 0.000 0.988 6 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 6 K CB 0.000 32.346 32.500 -0.256 0.000 1.064 7 Q N 1.809 121.611 119.800 0.004 0.000 2.285 7 Q HA 0.693 5.033 4.340 0.000 0.000 0.269 7 Q C -0.571 175.551 176.000 0.203 0.000 1.030 7 Q CA -0.765 55.082 55.803 0.073 0.000 0.788 7 Q CB 2.365 31.141 28.738 0.063 0.000 1.266 7 Q HN 0.923 nan 8.270 nan 0.000 0.438 8 G N 2.296 111.238 108.800 0.236 0.000 2.343 8 G HA2 0.156 4.116 3.960 0.000 0.000 0.289 8 G HA3 0.156 4.116 3.960 0.000 0.000 0.289 8 G C -3.071 172.026 174.900 0.328 0.000 1.295 8 G CA -1.003 44.286 45.100 0.314 0.000 0.869 8 G HN 0.363 nan 8.290 nan 0.000 0.522 9 P HA 0.288 nan 4.420 nan 0.000 0.265 9 P C 0.267 177.747 177.300 0.300 0.000 1.187 9 P CA 0.369 63.612 63.100 0.238 0.000 0.766 9 P CB 0.676 32.471 31.700 0.158 0.000 0.820 10 T N 2.020 116.700 114.554 0.211 0.000 2.769 10 T HA 0.263 4.613 4.350 0.000 0.000 0.293 10 T C 0.219 175.009 174.700 0.150 0.000 0.931 10 T CA -0.452 61.741 62.100 0.155 0.000 1.139 10 T CB -0.616 68.275 68.868 0.040 0.000 0.881 10 T HN 0.396 nan 8.240 nan 0.000 0.532 11 S N 4.230 120.061 115.700 0.218 0.000 2.562 11 S HA 0.661 5.131 4.470 0.000 0.000 0.275 11 S C -0.288 174.394 174.600 0.138 0.000 1.281 11 S CA -0.814 57.503 58.200 0.195 0.000 1.045 11 S CB 1.319 64.689 63.200 0.283 0.000 0.962 11 S HN 0.599 nan 8.310 nan 0.000 0.503 12 V N 1.314 121.233 119.914 0.008 0.000 2.735 12 V HA 0.837 4.957 4.120 0.000 0.000 0.310 12 V C -0.126 175.874 176.094 -0.156 0.000 1.061 12 V CA -0.775 61.447 62.300 -0.130 0.000 0.913 12 V CB 1.757 33.315 31.823 -0.443 0.000 1.005 12 V HN 1.216 nan 8.190 nan 0.000 0.428 13 A N 3.437 126.099 122.820 -0.264 0.000 2.340 13 A HA 0.729 5.049 4.320 0.000 0.000 0.297 13 A C -1.221 176.183 177.584 -0.299 0.000 1.195 13 A CA -0.401 51.386 52.037 -0.417 0.000 0.769 13 A CB 0.395 18.818 19.000 -0.962 0.000 1.163 13 A HN 0.740 nan 8.150 nan 0.000 0.472 14 Y N 1.661 121.774 120.300 -0.311 0.000 2.402 14 Y HA 0.371 4.921 4.550 0.000 0.000 0.333 14 Y C 0.367 176.137 175.900 -0.218 0.000 1.076 14 Y CA 0.309 58.298 58.100 -0.186 0.000 1.299 14 Y CB 1.335 39.747 38.460 -0.079 0.000 1.197 14 Y HN 0.402 nan 8.280 nan 0.000 0.517 15 V N 3.937 123.835 119.914 -0.028 0.000 2.448 15 V HA 0.159 4.279 4.120 0.000 0.000 0.295 15 V C -0.326 175.828 176.094 0.100 0.000 1.025 15 V CA -1.068 61.205 62.300 -0.046 0.000 0.859 15 V CB 1.648 33.429 31.823 -0.070 0.000 0.988 15 V HN 0.582 nan 8.190 nan 0.000 0.431 16 E N 3.194 123.430 120.200 0.059 0.000 1.791 16 E HA 0.122 4.472 4.350 0.000 0.000 0.263 16 E C 0.990 177.655 176.600 0.109 0.000 1.213 16 E CA -0.076 56.427 56.400 0.172 0.000 0.991 16 E CB 0.650 30.407 29.700 0.094 0.000 1.068 16 E HN 0.632 nan 8.360 nan 0.000 0.417 17 V N 1.898 121.888 119.914 0.126 0.000 2.490 17 V HA -0.246 3.874 4.120 0.000 0.000 0.250 17 V C 1.500 177.628 176.094 0.055 0.000 1.061 17 V CA 1.544 63.886 62.300 0.069 0.000 1.064 17 V CB -0.409 31.450 31.823 0.059 0.000 0.670 17 V HN 0.531 nan 8.190 nan 0.000 0.461 18 N N 1.420 120.164 118.700 0.073 0.000 2.513 18 N HA -0.118 4.622 4.740 0.000 0.000 0.187 18 N C 1.083 176.619 175.510 0.043 0.000 1.056 18 N CA 1.599 54.682 53.050 0.056 0.000 0.907 18 N CB -0.229 38.298 38.487 0.067 0.000 0.954 18 N HN 0.706 nan 8.380 nan 0.000 0.445 19 N N -0.504 118.221 118.700 0.041 0.000 2.039 19 N HA 0.113 4.853 4.740 0.000 0.000 0.228 19 N C -0.995 174.523 175.510 0.014 0.000 1.369 19 N CA -0.079 52.987 53.050 0.027 0.000 0.806 19 N CB 0.869 39.373 38.487 0.029 0.000 1.190 19 N HN 0.144 nan 8.380 nan 0.000 0.506 20 N N -0.514 118.193 118.700 0.013 0.000 2.396 20 N HA 0.167 4.907 4.740 0.000 0.000 0.275 20 N C -1.286 174.224 175.510 -0.000 0.000 1.218 20 N CA -0.383 52.667 53.050 -0.001 0.000 0.812 20 N CB 2.354 40.829 38.487 -0.020 0.000 1.592 20 N HN -0.168 nan 8.380 nan 0.000 0.480 21 S N 0.922 116.620 115.700 -0.003 0.000 2.580 21 S HA 0.198 4.668 4.470 0.000 0.000 0.274 21 S C 1.113 175.708 174.600 -0.009 0.000 1.329 21 S CA -0.401 57.797 58.200 -0.003 0.000 1.036 21 S CB 0.526 63.726 63.200 -0.000 0.000 0.919 21 S HN 0.481 nan 8.310 nan 0.000 0.515 22 M N 3.718 123.312 119.600 -0.010 0.000 2.254 22 M HA 0.053 4.533 4.480 0.000 0.000 0.265 22 M C 1.705 178.000 176.300 -0.008 0.000 1.066 22 M CA 1.240 56.529 55.300 -0.017 0.000 1.123 22 M CB -1.290 31.301 32.600 -0.015 0.000 1.388 22 M HN 0.697 nan 8.290 nan 0.000 0.425 23 L N -0.121 121.103 121.223 0.002 0.000 2.447 23 L HA -0.235 4.105 4.340 0.000 0.000 0.225 23 L C 1.441 178.330 176.870 0.030 0.000 1.148 23 L CA 0.872 55.720 54.840 0.013 0.000 0.808 23 L CB -1.049 41.014 42.059 0.007 0.000 0.928 23 L HN 0.435 nan 8.230 nan 0.000 0.448 24 N N -0.871 117.850 118.700 0.036 0.000 2.396 24 N HA -0.108 4.632 4.740 0.000 0.000 0.180 24 N C 1.800 177.420 175.510 0.183 0.000 1.028 24 N CA 0.471 53.573 53.050 0.087 0.000 0.893 24 N CB 0.112 38.651 38.487 0.086 0.000 0.967 24 N HN 0.062 nan 8.380 nan 0.000 0.440 25 V N 0.122 120.099 119.914 0.105 0.000 2.427 25 V HA -0.101 4.019 4.120 0.000 0.000 0.248 25 V C 2.146 178.434 176.094 0.322 0.000 1.051 25 V CA 1.856 64.243 62.300 0.145 0.000 1.048 25 V CB -0.784 31.012 31.823 -0.044 0.000 0.666 25 V HN 0.414 nan 8.190 nan 0.000 0.456 26 G N -0.796 108.116 108.800 0.186 0.000 2.920 26 G HA2 -0.046 3.914 3.960 0.000 0.000 0.208 26 G HA3 -0.046 3.914 3.960 0.000 0.000 0.208 26 G C 1.323 176.290 174.900 0.111 0.000 1.159 26 G CA -0.111 45.082 45.100 0.155 0.000 0.784 26 G HN 0.441 nan 8.290 nan 0.000 0.535 27 K N -0.238 120.215 120.400 0.089 0.000 2.404 27 K HA 0.121 4.441 4.320 0.000 0.000 0.194 27 K C -0.602 175.847 176.600 -0.252 0.000 1.023 27 K CA 0.041 56.265 56.287 -0.105 0.000 1.094 27 K CB 0.365 32.743 32.500 -0.205 0.000 0.841 27 K HN 0.383 nan 8.250 nan 0.000 0.523 28 Y N 1.044 121.411 120.300 0.112 0.000 2.335 28 Y HA 0.168 4.718 4.550 0.000 0.000 0.338 28 Y C 0.604 176.512 175.900 0.013 0.000 0.977 28 Y CA -0.722 57.416 58.100 0.063 0.000 1.114 28 Y CB 1.638 40.152 38.460 0.090 0.000 1.182 28 Y HN -0.077 nan 8.280 nan 0.000 0.463 29 T N 0.438 115.050 114.554 0.096 0.000 2.865 29 T HA 0.657 5.007 4.350 0.000 0.000 0.294 29 T C -0.787 173.914 174.700 0.002 0.000 1.119 29 T CA -1.138 60.981 62.100 0.031 0.000 1.007 29 T CB 1.094 69.968 68.868 0.010 0.000 1.225 29 T HN 0.432 nan 8.240 nan 0.000 0.515 30 L N 1.530 122.736 121.223 -0.027 0.000 2.397 30 L HA 0.470 4.810 4.340 0.000 0.000 0.271 30 L C 1.916 178.774 176.870 -0.019 0.000 1.148 30 L CA -0.723 54.100 54.840 -0.028 0.000 0.825 30 L CB 0.658 42.693 42.059 -0.039 0.000 1.117 30 L HN 1.052 nan 8.230 nan 0.000 0.456 31 A N 2.122 124.932 122.820 -0.016 0.000 1.933 31 A HA -0.181 4.139 4.320 0.000 0.000 0.218 31 A C 1.576 179.153 177.584 -0.012 0.000 1.175 31 A CA 1.473 53.501 52.037 -0.014 0.000 0.628 31 A CB -0.475 18.517 19.000 -0.014 0.000 0.814 31 A HN 0.928 nan 8.150 nan 0.000 0.444 32 D N -0.569 119.825 120.400 -0.010 0.000 2.368 32 D HA 0.172 4.812 4.640 0.000 0.000 0.250 32 D C 1.092 177.385 176.300 -0.012 0.000 1.142 32 D CA 0.829 54.824 54.000 -0.008 0.000 0.925 32 D CB -1.248 39.552 40.800 -0.001 0.000 0.896 32 D HN 0.788 nan 8.370 nan 0.000 0.525 33 G N -0.652 108.138 108.800 -0.016 0.000 2.168 33 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 33 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 33 G C 1.066 175.952 174.900 -0.025 0.000 0.997 33 G CA 0.411 45.501 45.100 -0.017 0.000 0.708 33 G HN 0.686 nan 8.290 nan 0.000 0.520 34 G N -0.864 107.915 108.800 -0.035 0.000 2.511 34 G HA2 0.547 4.507 3.960 0.000 0.000 0.217 34 G HA3 0.547 4.507 3.960 0.000 0.000 0.217 34 G C 1.221 176.073 174.900 -0.081 0.000 1.133 34 G CA 1.622 46.688 45.100 -0.058 0.000 0.792 34 G HN 2.050 nan 8.290 nan 0.000 0.539 35 G N -0.560 108.198 108.800 -0.069 0.000 2.298 35 G HA2 -0.037 3.923 3.960 0.000 0.000 0.309 35 G HA3 -0.037 3.923 3.960 0.000 0.000 0.309 35 G C -0.978 173.886 174.900 -0.060 0.000 1.279 35 G CA -0.631 44.429 45.100 -0.065 0.000 1.042 35 G HN 0.440 nan 8.290 nan 0.000 0.480 36 N N 0.719 119.397 118.700 -0.036 0.000 2.492 36 N HA 0.456 5.196 4.740 0.000 0.000 0.260 36 N C 1.320 176.805 175.510 -0.042 0.000 1.215 36 N CA 0.311 53.369 53.050 0.013 0.000 0.923 36 N CB 1.602 40.132 38.487 0.073 0.000 1.092 36 N HN 1.000 nan 8.380 nan 0.000 0.448 37 A N 1.720 124.521 122.820 -0.033 0.000 1.968 37 A HA 0.040 4.360 4.320 0.000 0.000 0.217 37 A C -0.076 177.420 177.584 -0.146 0.000 1.169 37 A CA 0.857 52.805 52.037 -0.148 0.000 0.638 37 A CB -0.220 18.565 19.000 -0.358 0.000 0.812 37 A HN 0.557 nan 8.150 nan 0.000 0.446 38 F N 0.115 120.196 119.950 0.219 0.000 2.427 38 F HA 0.364 4.891 4.527 0.000 0.000 0.346 38 F C 0.576 176.430 175.800 0.090 0.000 1.120 38 F CA -1.248 56.854 58.000 0.170 0.000 1.033 38 F CB 1.432 40.510 39.000 0.129 0.000 1.126 38 F HN 0.059 nan 8.300 nan 0.000 0.462 39 D N 1.475 122.025 120.400 0.249 0.000 2.277 39 D HA 0.083 4.723 4.640 0.000 0.000 0.209 39 D C 0.120 176.487 176.300 0.113 0.000 0.970 39 D CA 1.113 55.197 54.000 0.140 0.000 0.874 39 D CB 0.738 41.600 40.800 0.102 0.000 0.982 39 D HN 0.106 nan 8.370 nan 0.000 0.504 40 V N 0.782 120.751 119.914 0.092 0.000 2.656 40 V HA 0.668 4.788 4.120 0.000 0.000 0.307 40 V C -0.476 175.594 176.094 -0.039 0.000 1.051 40 V CA -1.016 61.300 62.300 0.027 0.000 0.893 40 V CB 1.904 33.722 31.823 -0.008 0.000 0.999 40 V HN 0.082 nan 8.190 nan 0.000 0.426 41 A N 4.066 126.849 122.820 -0.061 0.000 2.342 41 A HA 0.895 5.215 4.320 0.000 0.000 0.323 41 A C -1.007 176.476 177.584 -0.168 0.000 1.125 41 A CA -0.573 51.383 52.037 -0.135 0.000 0.785 41 A CB 1.716 20.668 19.000 -0.079 0.000 1.221 41 A HN 0.706 nan 8.150 nan 0.000 0.463 42 V N 3.906 123.647 119.914 -0.288 0.000 2.407 42 V HA 0.277 4.397 4.120 0.000 0.000 0.291 42 V C -0.138 175.871 176.094 -0.142 0.000 1.018 42 V CA -0.247 61.856 62.300 -0.329 0.000 0.842 42 V CB 1.335 32.617 31.823 -0.900 0.000 0.996 42 V HN 0.776 nan 8.190 nan 0.000 0.426 43 I N 5.470 126.029 120.570 -0.018 0.000 2.578 43 I HA 0.123 4.293 4.170 0.000 0.000 0.286 43 I C -0.454 175.786 176.117 0.206 0.000 1.126 43 I CA 0.538 61.882 61.300 0.073 0.000 1.380 43 I CB -0.062 37.969 38.000 0.053 0.000 1.408 43 I HN 0.478 nan 8.210 nan 0.000 0.532 44 F N 7.095 127.096 119.950 0.085 0.000 2.402 44 F HA 0.736 5.263 4.527 0.000 0.000 0.355 44 F C 0.064 175.964 175.800 0.167 0.000 1.123 44 F CA -0.414 57.704 58.000 0.197 0.000 1.021 44 F CB 0.955 40.166 39.000 0.351 0.000 1.160 44 F HN 0.485 nan 8.300 nan 0.000 0.451 45 A N 3.613 126.356 122.820 -0.128 0.000 2.608 45 A HA 0.843 5.163 4.320 0.000 0.000 0.292 45 A C -1.603 175.910 177.584 -0.119 0.000 1.066 45 A CA -0.367 51.520 52.037 -0.250 0.000 0.676 45 A CB 0.655 19.115 19.000 -0.900 0.000 1.277 45 A HN 1.088 nan 8.150 nan 0.000 0.413 46 A N 0.713 123.489 122.820 -0.074 0.000 2.264 46 A HA 0.783 5.103 4.320 0.000 0.000 0.304 46 A C -0.030 177.498 177.584 -0.092 0.000 1.100 46 A CA -0.439 51.499 52.037 -0.165 0.000 0.839 46 A CB 0.318 19.067 19.000 -0.417 0.000 1.121 46 A HN 0.896 nan 8.150 nan 0.000 0.496 47 N N -1.111 117.548 118.700 -0.069 0.000 2.381 47 N HA 0.540 5.281 4.740 0.000 0.000 0.294 47 N C -1.092 174.479 175.510 0.102 0.000 1.216 47 N CA -0.558 52.525 53.050 0.055 0.000 0.803 47 N CB 2.175 40.715 38.487 0.088 0.000 1.372 47 N HN 0.641 nan 8.380 nan 0.000 0.500 48 I N 1.301 121.918 120.570 0.079 0.000 2.307 48 I HA 0.378 4.548 4.170 0.000 0.000 0.289 48 I C -1.001 174.980 176.117 -0.227 0.000 1.021 48 I CA -0.227 61.084 61.300 0.019 0.000 1.224 48 I CB 0.065 38.002 38.000 -0.105 0.000 1.376 48 I HN 0.498 nan 8.210 nan 0.000 0.470 49 N N 5.594 124.049 118.700 -0.409 0.000 2.563 49 N HA 0.478 5.218 4.740 0.000 0.000 0.288 49 N C -1.782 173.514 175.510 -0.356 0.000 1.246 49 N CA -0.321 52.385 53.050 -0.574 0.000 0.946 49 N CB 0.931 38.753 38.487 -1.109 0.000 1.213 49 N HN 0.484 nan 8.380 nan 0.000 0.578 50 Y N -0.238 119.903 120.300 -0.265 0.000 2.406 50 Y HA 0.280 4.830 4.550 0.000 0.000 0.340 50 Y C -1.295 174.713 175.900 0.180 0.000 0.975 50 Y CA -1.066 57.014 58.100 -0.033 0.000 1.056 50 Y CB 1.392 39.793 38.460 -0.098 0.000 1.210 50 Y HN 0.394 nan 8.280 nan 0.000 0.448 51 D N 3.580 123.803 120.400 -0.296 0.000 2.443 51 D HA 0.196 4.836 4.640 0.000 0.000 0.221 51 D C 0.468 176.426 176.300 -0.570 0.000 1.097 51 D CA 0.061 53.922 54.000 -0.232 0.000 0.865 51 D CB 1.454 42.186 40.800 -0.113 0.000 1.034 51 D HN 0.764 nan 8.370 nan 0.000 0.511 52 T N 2.004 116.386 114.554 -0.288 0.000 2.708 52 T HA -0.072 4.278 4.350 0.000 0.000 0.266 52 T C 1.895 176.542 174.700 -0.088 0.000 1.037 52 T CA 1.258 63.288 62.100 -0.117 0.000 1.146 52 T CB -0.260 68.664 68.868 0.093 0.000 0.865 52 T HN 0.546 nan 8.240 nan 0.000 0.435 53 G N 1.529 110.288 108.800 -0.068 0.000 2.442 53 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 53 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 53 G C 1.676 176.548 174.900 -0.048 0.000 1.141 53 G CA 1.648 46.724 45.100 -0.040 0.000 0.763 53 G HN 0.638 nan 8.290 nan 0.000 0.554 54 T N -2.940 111.561 114.554 -0.088 0.000 3.069 54 T HA 0.294 4.644 4.350 0.000 0.000 0.252 54 T C 0.887 175.543 174.700 -0.072 0.000 1.053 54 T CA 0.298 62.361 62.100 -0.062 0.000 0.964 54 T CB 0.004 68.842 68.868 -0.050 0.000 1.005 54 T HN 0.330 nan 8.240 nan 0.000 0.532 55 K N 1.873 122.181 120.400 -0.152 0.000 3.150 55 K HA -0.136 4.184 4.320 0.000 0.000 0.267 55 K C -0.682 175.868 176.600 -0.084 0.000 1.028 55 K CA 0.884 57.115 56.287 -0.093 0.000 0.753 55 K CB -2.418 30.129 32.500 0.078 0.000 1.288 55 K HN 0.783 nan 8.250 nan 0.000 0.473 56 T N -2.409 111.970 114.554 -0.293 0.000 2.952 56 T HA 0.687 5.037 4.350 0.000 0.000 0.305 56 T C -0.197 174.524 174.700 0.034 0.000 1.064 56 T CA -0.570 61.524 62.100 -0.011 0.000 1.008 56 T CB 2.104 71.028 68.868 0.094 0.000 1.078 56 T HN 0.284 nan 8.240 nan 0.000 0.459 57 A N 2.293 125.275 122.820 0.270 0.000 2.351 57 A HA 0.781 5.101 4.320 0.000 0.000 0.257 57 A C -0.599 177.268 177.584 0.471 0.000 1.087 57 A CA -0.705 51.502 52.037 0.283 0.000 0.798 57 A CB -0.013 19.030 19.000 0.071 0.000 1.033 57 A HN 1.184 nan 8.150 nan 0.000 0.488 58 Y N -0.681 119.826 120.300 0.345 0.000 2.588 58 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 58 Y C -1.033 175.196 175.900 0.549 0.000 1.065 58 Y CA -1.772 56.591 58.100 0.437 0.000 1.038 58 Y CB 1.086 39.696 38.460 0.250 0.000 1.297 58 Y HN 0.513 nan 8.280 nan 0.000 0.467 59 L N 4.765 126.335 121.223 0.578 0.000 2.363 59 L HA 0.265 4.605 4.340 0.000 0.000 0.286 59 L C -0.258 176.705 176.870 0.156 0.000 1.106 59 L CA 0.160 55.139 54.840 0.232 0.000 0.859 59 L CB -0.681 41.305 42.059 -0.121 0.000 1.223 59 L HN 0.871 nan 8.230 nan 0.000 0.446 60 H N 5.051 124.070 119.070 -0.085 0.000 2.487 60 H HA 0.318 4.874 4.556 0.000 0.000 0.333 60 H C -1.525 173.655 175.328 -0.247 0.000 1.114 60 H CA -0.472 55.581 56.048 0.009 0.000 1.310 60 H CB 0.833 30.564 29.762 -0.050 0.000 1.462 60 H HN 0.515 nan 8.280 nan 0.000 0.516 61 F N 3.033 122.669 119.950 -0.523 0.000 2.507 61 F HA 0.164 4.691 4.527 0.000 0.000 0.328 61 F C 0.239 175.694 175.800 -0.575 0.000 1.136 61 F CA -0.950 56.807 58.000 -0.405 0.000 0.930 61 F CB 1.142 40.047 39.000 -0.158 0.000 1.166 61 F HN 0.509 nan 8.300 nan 0.000 0.436 62 N N 2.258 120.833 118.700 -0.208 0.000 2.479 62 N HA 0.036 4.776 4.740 0.000 0.000 0.257 62 N C 1.155 176.669 175.510 0.007 0.000 1.232 62 N CA 0.180 53.201 53.050 -0.048 0.000 0.920 62 N CB 0.646 39.159 38.487 0.044 0.000 1.105 62 N HN 0.661 nan 8.380 nan 0.000 0.444 63 E N 0.696 120.914 120.200 0.030 0.000 2.171 63 E HA -0.225 4.125 4.350 0.000 0.000 0.197 63 E C 0.635 177.238 176.600 0.004 0.000 0.997 63 E CA 0.935 57.347 56.400 0.020 0.000 0.810 63 E CB 0.060 29.779 29.700 0.032 0.000 0.738 63 E HN 0.432 nan 8.360 nan 0.000 0.467 64 N N 0.034 118.743 118.700 0.016 0.000 2.331 64 N HA -0.089 4.651 4.740 0.000 0.000 0.180 64 N C 1.725 177.235 175.510 -0.000 0.000 1.019 64 N CA 0.620 53.675 53.050 0.009 0.000 0.881 64 N CB 0.106 38.607 38.487 0.023 0.000 0.972 64 N HN 0.022 nan 8.380 nan 0.000 0.435 65 V N 0.666 120.588 119.914 0.014 0.000 2.407 65 V HA -0.129 3.991 4.120 0.000 0.000 0.245 65 V C 2.366 178.424 176.094 -0.059 0.000 1.041 65 V CA 1.112 63.425 62.300 0.021 0.000 1.040 65 V CB -0.472 31.413 31.823 0.103 0.000 0.671 65 V HN 0.183 nan 8.190 nan 0.000 0.455 66 Q N 0.710 120.465 119.800 -0.075 0.000 2.135 66 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 66 Q C 2.201 178.077 176.000 -0.206 0.000 0.981 66 Q CA 1.853 57.533 55.803 -0.205 0.000 0.856 66 Q CB -0.358 28.308 28.738 -0.121 0.000 0.902 66 Q HN 0.414 nan 8.270 nan 0.000 0.425 67 R N -0.861 119.569 120.500 -0.116 0.000 2.096 67 R HA -0.055 4.285 4.340 0.000 0.000 0.235 67 R C 2.195 178.425 176.300 -0.116 0.000 1.127 67 R CA 1.089 57.132 56.100 -0.095 0.000 0.968 67 R CB -0.938 29.332 30.300 -0.050 0.000 0.861 67 R HN 0.278 nan 8.270 nan 0.000 0.440 68 V N 0.013 119.852 119.914 -0.124 0.000 2.358 68 V HA -0.181 3.939 4.120 0.000 0.000 0.246 68 V C 1.666 177.638 176.094 -0.204 0.000 1.047 68 V CA 1.452 63.680 62.300 -0.120 0.000 1.035 68 V CB -0.236 31.540 31.823 -0.079 0.000 0.658 68 V HN 0.178 nan 8.190 nan 0.000 0.452 69 L N 0.144 121.143 121.223 -0.373 0.000 1.994 69 L HA -0.128 4.212 4.340 0.000 0.000 0.208 69 L C 2.402 178.983 176.870 -0.481 0.000 1.071 69 L CA 2.236 56.632 54.840 -0.740 0.000 0.745 69 L CB -1.800 39.418 42.059 -1.402 0.000 0.892 69 L HN 0.367 nan 8.230 nan 0.000 0.431 70 D N -0.164 120.051 120.400 -0.309 0.000 2.123 70 D HA -0.177 4.463 4.640 0.000 0.000 0.196 70 D C 1.240 177.510 176.300 -0.050 0.000 0.992 70 D CA 1.209 55.150 54.000 -0.098 0.000 0.833 70 D CB -0.227 40.527 40.800 -0.077 0.000 0.954 70 D HN 0.329 nan 8.370 nan 0.000 0.455 71 N N -0.205 118.451 118.700 -0.073 0.000 2.378 71 N HA 0.252 4.992 4.740 0.000 0.000 0.243 71 N C 1.029 176.519 175.510 -0.034 0.000 1.137 71 N CA 0.048 53.075 53.050 -0.039 0.000 0.862 71 N CB 0.608 39.073 38.487 -0.036 0.000 1.116 71 N HN 0.011 nan 8.380 nan 0.000 0.499 72 A N -0.270 122.529 122.820 -0.034 0.000 1.958 72 A HA -0.189 4.131 4.320 0.000 0.000 0.221 72 A C 2.123 179.711 177.584 0.007 0.000 1.178 72 A CA 1.580 53.610 52.037 -0.012 0.000 0.642 72 A CB -0.721 18.301 19.000 0.037 0.000 0.816 72 A HN 0.206 nan 8.150 nan 0.000 0.453 73 V N 0.211 120.133 119.914 0.012 0.000 2.490 73 V HA -0.222 3.898 4.120 0.000 0.000 0.250 73 V C 2.812 178.909 176.094 0.005 0.000 1.061 73 V CA 2.414 64.721 62.300 0.012 0.000 1.064 73 V CB -1.028 30.802 31.823 0.011 0.000 0.670 73 V HN 0.900 nan 8.190 nan 0.000 0.461 74 T N -4.158 110.396 114.554 -0.001 0.000 3.037 74 T HA 0.018 4.368 4.350 0.000 0.000 0.252 74 T C 1.625 176.322 174.700 -0.005 0.000 1.073 74 T CA 0.149 62.247 62.100 -0.002 0.000 1.091 74 T CB 0.206 69.071 68.868 -0.005 0.000 0.935 74 T HN 0.359 nan 8.240 nan 0.000 0.488 75 Q N 0.307 120.101 119.800 -0.010 0.000 2.390 75 Q HA 0.423 4.763 4.340 0.000 0.000 0.216 75 Q C 2.066 178.061 176.000 -0.008 0.000 0.916 75 Q CA 0.622 56.417 55.803 -0.012 0.000 0.911 75 Q CB 0.346 29.069 28.738 -0.026 0.000 1.035 75 Q HN 0.540 nan 8.270 nan 0.000 0.541 76 I N -0.131 120.436 120.570 -0.005 0.000 3.194 76 I HA -0.017 4.153 4.170 0.000 0.000 0.271 76 I C 2.089 178.214 176.117 0.014 0.000 1.150 76 I CA -0.044 61.258 61.300 0.004 0.000 1.440 76 I CB 0.003 38.005 38.000 0.004 0.000 1.276 76 I HN -0.059 nan 8.210 nan 0.000 0.457 77 R N 1.214 121.723 120.500 0.015 0.000 2.119 77 R HA -0.173 4.167 4.340 0.000 0.000 0.246 77 R C -0.417 175.894 176.300 0.018 0.000 1.146 77 R CA 1.775 57.886 56.100 0.019 0.000 0.962 77 R CB -2.316 27.994 30.300 0.017 0.000 0.863 77 R HN 0.301 nan 8.270 nan 0.000 0.442 78 P HA -0.081 nan 4.420 nan 0.000 0.219 78 P C 1.384 178.698 177.300 0.024 0.000 1.146 78 P CA 0.992 64.102 63.100 0.017 0.000 0.808 78 P CB -0.049 31.659 31.700 0.013 0.000 0.779 79 L N -1.156 120.083 121.223 0.027 0.000 2.049 79 L HA -0.135 4.205 4.340 0.000 0.000 0.203 79 L C 2.513 179.407 176.870 0.039 0.000 1.074 79 L CA 1.446 56.308 54.840 0.038 0.000 0.749 79 L CB -1.061 41.018 42.059 0.034 0.000 0.907 79 L HN -0.032 nan 8.230 nan 0.000 0.439 80 Q N -0.133 119.687 119.800 0.034 0.000 2.135 80 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 80 Q C 2.178 178.197 176.000 0.032 0.000 0.981 80 Q CA 1.699 57.523 55.803 0.035 0.000 0.856 80 Q CB -0.192 28.566 28.738 0.033 0.000 0.902 80 Q HN 0.476 nan 8.270 nan 0.000 0.425 81 Q N 0.916 120.732 119.800 0.027 0.000 2.135 81 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 81 Q C 1.895 177.909 176.000 0.023 0.000 0.981 81 Q CA 1.401 57.217 55.803 0.022 0.000 0.856 81 Q CB 0.030 28.779 28.738 0.018 0.000 0.902 81 Q HN 0.370 nan 8.270 nan 0.000 0.425 82 Q N -1.434 118.383 119.800 0.028 0.000 2.444 82 Q HA 0.031 4.372 4.340 0.000 0.000 0.206 82 Q C 0.481 176.501 176.000 0.034 0.000 0.948 82 Q CA 0.651 56.472 55.803 0.030 0.000 0.946 82 Q CB 0.318 29.078 28.738 0.038 0.000 1.027 82 Q HN 0.642 nan 8.270 nan 0.000 0.513 83 G N 0.519 109.341 108.800 0.037 0.000 2.179 83 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 83 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 83 G C 0.013 174.944 174.900 0.053 0.000 0.990 83 G CA -0.076 45.048 45.100 0.040 0.000 0.646 83 G HN 0.303 nan 8.290 nan 0.000 0.517 84 I N 1.631 122.237 120.570 0.060 0.000 2.365 84 I HA 0.298 4.468 4.170 0.000 0.000 0.291 84 I C 0.678 176.832 176.117 0.062 0.000 1.004 84 I CA -0.470 60.873 61.300 0.072 0.000 1.311 84 I CB 1.121 39.171 38.000 0.084 0.000 1.401 84 I HN -0.085 nan 8.210 nan 0.000 0.491 85 K N 5.220 125.662 120.400 0.069 0.000 2.218 85 K HA 0.502 4.822 4.320 0.000 0.000 0.276 85 K C -0.965 175.667 176.600 0.053 0.000 1.022 85 K CA -0.533 55.796 56.287 0.070 0.000 0.946 85 K CB 1.812 34.373 32.500 0.101 0.000 1.000 85 K HN 0.308 nan 8.250 nan 0.000 0.468 86 V N 4.803 124.745 119.914 0.046 0.000 2.407 86 V HA 0.250 4.370 4.120 0.000 0.000 0.291 86 V C -0.689 175.427 176.094 0.036 0.000 1.018 86 V CA -0.955 61.361 62.300 0.026 0.000 0.842 86 V CB 1.191 33.026 31.823 0.020 0.000 0.996 86 V HN 0.514 nan 8.190 nan 0.000 0.426 87 L N 4.815 126.051 121.223 0.021 0.000 2.331 87 L HA 0.627 4.967 4.340 0.000 0.000 0.275 87 L C -0.403 176.481 176.870 0.025 0.000 1.022 87 L CA -0.412 54.450 54.840 0.037 0.000 0.812 87 L CB 1.639 43.730 42.059 0.053 0.000 1.257 87 L HN 0.614 nan 8.230 nan 0.000 0.435 88 L N 1.409 122.660 121.223 0.046 0.000 2.282 88 L HA 0.612 4.952 4.340 0.000 0.000 0.288 88 L C 0.014 176.925 176.870 0.068 0.000 1.033 88 L CA 0.368 55.249 54.840 0.068 0.000 0.807 88 L CB 1.572 43.691 42.059 0.101 0.000 1.209 88 L HN 0.611 nan 8.230 nan 0.000 0.423 89 S N 3.570 119.353 115.700 0.138 0.000 2.578 89 S HA 0.805 5.275 4.470 0.000 0.000 0.283 89 S C -0.866 173.816 174.600 0.138 0.000 1.195 89 S CA -0.584 57.756 58.200 0.233 0.000 1.050 89 S CB 1.172 64.731 63.200 0.597 0.000 1.012 89 S HN 0.490 nan 8.310 nan 0.000 0.511 90 V N 5.492 125.504 119.914 0.165 0.000 2.487 90 V HA 0.570 4.690 4.120 0.000 0.000 0.298 90 V C -0.364 176.018 176.094 0.480 0.000 1.028 90 V CA -0.685 61.755 62.300 0.233 0.000 0.860 90 V CB 1.361 33.331 31.823 0.245 0.000 0.991 90 V HN 0.819 nan 8.190 nan 0.000 0.427 91 L N 2.436 123.836 121.223 0.296 0.000 2.341 91 L HA 0.815 5.155 4.340 0.000 0.000 0.267 91 L C 0.909 177.791 176.870 0.021 0.000 1.009 91 L CA -0.562 54.396 54.840 0.197 0.000 0.819 91 L CB 2.240 44.316 42.059 0.027 0.000 1.323 91 L HN 0.837 nan 8.230 nan 0.000 0.425 92 G N 0.069 108.762 108.800 -0.178 0.000 2.614 92 G HA2 -0.015 3.945 3.960 0.000 0.000 0.239 92 G HA3 -0.015 3.945 3.960 0.000 0.000 0.239 92 G C -0.035 174.730 174.900 -0.225 0.000 1.240 92 G CA -0.122 44.764 45.100 -0.358 0.000 0.842 92 G HN 0.831 nan 8.290 nan 0.000 0.584 93 N N -0.697 117.836 118.700 -0.278 0.000 2.536 93 N HA 0.035 4.775 4.740 0.000 0.000 0.286 93 N C -0.113 175.337 175.510 -0.101 0.000 1.577 93 N CA -0.520 52.430 53.050 -0.167 0.000 0.883 93 N CB -0.079 38.360 38.487 -0.079 0.000 1.390 93 N HN 0.724 nan 8.380 nan 0.000 0.491 94 H N -0.518 118.476 119.070 -0.128 0.000 2.899 94 H HA -0.124 4.432 4.556 0.000 0.000 0.282 94 H C 0.192 175.427 175.328 -0.155 0.000 1.198 94 H CA 0.715 56.687 56.048 -0.127 0.000 1.140 94 H CB -1.085 28.621 29.762 -0.093 0.000 1.317 94 H HN 0.597 nan 8.280 nan 0.000 0.375 95 Q N -0.240 119.463 119.800 -0.161 0.000 2.319 95 Q HA 0.216 4.556 4.340 0.000 0.000 0.209 95 Q C 2.114 177.945 176.000 -0.282 0.000 0.884 95 Q CA 0.927 56.634 55.803 -0.159 0.000 0.938 95 Q CB 1.241 29.889 28.738 -0.150 0.000 1.098 95 Q HN 0.735 nan 8.270 nan 0.000 0.517 96 G N 1.336 109.907 108.800 -0.382 0.000 2.454 96 G HA2 -0.323 3.637 3.960 0.000 0.000 0.225 96 G HA3 -0.323 3.637 3.960 0.000 0.000 0.225 96 G C 0.487 175.000 174.900 -0.645 0.000 1.138 96 G CA -0.017 44.798 45.100 -0.475 0.000 0.667 96 G HN 0.609 nan 8.290 nan 0.000 0.512 97 A N 1.082 123.515 122.820 -0.645 0.000 2.454 97 A HA 0.705 5.025 4.320 0.000 0.000 0.260 97 A C 0.829 177.944 177.584 -0.782 0.000 1.106 97 A CA 1.498 53.152 52.037 -0.639 0.000 0.780 97 A CB 0.407 19.192 19.000 -0.359 0.000 1.044 97 A HN 2.075 nan 8.150 nan 0.000 0.498 98 G N 0.152 108.428 108.800 -0.872 0.000 2.708 98 G HA2 0.517 4.477 3.960 0.000 0.000 0.289 98 G HA3 0.517 4.477 3.960 0.000 0.000 0.289 98 G C -0.112 174.441 174.900 -0.578 0.000 1.416 98 G CA -0.602 43.919 45.100 -0.966 0.000 0.829 98 G HN 0.323 nan 8.290 nan 0.000 0.480 99 F N 0.469 120.350 119.950 -0.115 0.000 2.269 99 F HA 0.115 4.642 4.527 0.000 0.000 0.301 99 F C 2.560 178.423 175.800 0.104 0.000 1.082 99 F CA 0.893 58.932 58.000 0.065 0.000 1.360 99 F CB -0.384 38.608 39.000 -0.013 0.000 1.041 99 F HN 0.412 nan 8.300 nan 0.000 0.512 100 A N -0.855 122.055 122.820 0.149 0.000 2.462 100 A HA 0.163 4.483 4.320 0.000 0.000 0.261 100 A C 1.534 179.124 177.584 0.010 0.000 1.323 100 A CA -0.008 52.040 52.037 0.019 0.000 0.913 100 A CB -0.915 17.941 19.000 -0.239 0.000 1.028 100 A HN 0.432 nan 8.150 nan 0.000 0.511 101 N N -1.303 117.428 118.700 0.051 0.000 2.273 101 N HA 0.190 4.930 4.740 0.000 0.000 0.192 101 N C -0.737 174.704 175.510 -0.115 0.000 1.132 101 N CA -0.222 52.796 53.050 -0.054 0.000 0.887 101 N CB 0.292 38.697 38.487 -0.136 0.000 1.048 101 N HN 0.411 nan 8.380 nan 0.000 0.490 102 F N 2.019 122.008 119.950 0.065 0.000 2.590 102 F HA 0.074 4.601 4.527 0.000 0.000 0.389 102 F C -1.445 174.400 175.800 0.075 0.000 1.049 102 F CA -1.310 56.738 58.000 0.079 0.000 1.199 102 F CB 0.637 39.708 39.000 0.117 0.000 1.058 102 F HN 0.078 nan 8.300 nan 0.000 0.556 103 P HA -0.060 nan 4.420 nan 0.000 0.226 103 P C -0.248 177.139 177.300 0.146 0.000 1.153 103 P CA 0.911 64.096 63.100 0.141 0.000 0.777 103 P CB 0.254 32.024 31.700 0.116 0.000 0.794 104 S N -3.172 112.639 115.700 0.185 0.000 2.625 104 S HA 0.242 4.712 4.470 0.000 0.000 0.271 104 S C 0.825 175.459 174.600 0.057 0.000 1.161 104 S CA -0.733 57.536 58.200 0.115 0.000 0.820 104 S CB 1.276 64.515 63.200 0.065 0.000 1.137 104 S HN -0.179 nan 8.310 nan 0.000 0.470 105 Q N 0.724 120.401 119.800 -0.204 0.000 2.030 105 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 105 Q C 1.748 177.636 176.000 -0.186 0.000 0.986 105 Q CA 2.247 57.740 55.803 -0.517 0.000 0.843 105 Q CB -0.678 27.672 28.738 -0.647 0.000 0.904 105 Q HN 0.878 nan 8.270 nan 0.000 0.420 106 Q N -0.547 119.191 119.800 -0.104 0.000 2.226 106 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 106 Q C 1.900 177.896 176.000 -0.006 0.000 0.975 106 Q CA 1.338 57.114 55.803 -0.045 0.000 0.866 106 Q CB -0.079 28.648 28.738 -0.018 0.000 0.915 106 Q HN 0.501 nan 8.270 nan 0.000 0.440 107 A N 0.389 123.231 122.820 0.037 0.000 1.872 107 A HA -0.068 4.252 4.320 0.000 0.000 0.214 107 A C 2.215 179.738 177.584 -0.101 0.000 1.187 107 A CA 1.380 53.483 52.037 0.110 0.000 0.614 107 A CB -0.782 18.381 19.000 0.273 0.000 0.826 107 A HN 0.425 nan 8.150 nan 0.000 0.442 108 A N -0.831 121.850 122.820 -0.231 0.000 1.902 108 A HA -0.114 4.206 4.320 0.000 0.000 0.217 108 A C 2.478 179.873 177.584 -0.316 0.000 1.181 108 A CA 2.172 53.825 52.037 -0.640 0.000 0.623 108 A CB -1.021 17.891 19.000 -0.146 0.000 0.818 108 A HN 0.516 nan 8.150 nan 0.000 0.443 109 S N -0.492 115.128 115.700 -0.134 0.000 2.370 109 S HA -0.096 4.374 4.470 0.000 0.000 0.226 109 S C 2.200 176.782 174.600 -0.030 0.000 1.033 109 S CA 1.656 59.817 58.200 -0.065 0.000 1.011 109 S CB -0.496 62.671 63.200 -0.056 0.000 0.852 109 S HN 0.829 nan 8.310 nan 0.000 0.457 110 A N 0.351 123.168 122.820 -0.005 0.000 1.908 110 A HA -0.058 4.262 4.320 0.000 0.000 0.218 110 A C 1.984 179.627 177.584 0.099 0.000 1.181 110 A CA 1.723 53.792 52.037 0.053 0.000 0.627 110 A CB -1.052 18.006 19.000 0.096 0.000 0.818 110 A HN 0.659 nan 8.150 nan 0.000 0.445 111 F N 0.852 120.754 119.950 -0.080 0.000 2.186 111 F HA 0.012 4.539 4.527 0.000 0.000 0.299 111 F C 2.502 178.309 175.800 0.011 0.000 1.090 111 F CA 0.868 58.869 58.000 0.002 0.000 1.307 111 F CB -0.391 38.563 39.000 -0.077 0.000 1.019 111 F HN 0.253 nan 8.300 nan 0.000 0.489 112 A N 0.245 123.082 122.820 0.027 0.000 1.917 112 A HA -0.293 4.027 4.320 0.000 0.000 0.219 112 A C 2.315 179.862 177.584 -0.063 0.000 1.182 112 A CA 2.100 54.132 52.037 -0.009 0.000 0.633 112 A CB -0.893 18.107 19.000 0.000 0.000 0.819 112 A HN 0.473 nan 8.150 nan 0.000 0.448 113 K N -0.620 119.753 120.400 -0.045 0.000 2.057 113 K HA -0.172 4.148 4.320 0.000 0.000 0.206 113 K C 2.211 178.775 176.600 -0.059 0.000 1.050 113 K CA 1.515 57.778 56.287 -0.040 0.000 0.935 113 K CB -0.209 32.282 32.500 -0.015 0.000 0.715 113 K HN 0.626 nan 8.250 nan 0.000 0.439 114 Q N 0.303 120.050 119.800 -0.088 0.000 2.170 114 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 114 Q C 2.107 178.035 176.000 -0.120 0.000 0.976 114 Q CA 1.330 57.081 55.803 -0.085 0.000 0.858 114 Q CB -0.012 28.669 28.738 -0.095 0.000 0.907 114 Q HN 0.345 nan 8.270 nan 0.000 0.433 115 L N 0.040 121.125 121.223 -0.230 0.000 2.072 115 L HA -0.142 4.198 4.340 0.000 0.000 0.205 115 L C 2.618 179.443 176.870 -0.075 0.000 1.079 115 L CA 1.283 56.013 54.840 -0.184 0.000 0.752 115 L CB -0.429 41.482 42.059 -0.246 0.000 0.906 115 L HN 0.242 nan 8.230 nan 0.000 0.436 116 S N -1.193 114.467 115.700 -0.066 0.000 2.402 116 S HA -0.152 4.318 4.470 0.000 0.000 0.229 116 S C 1.541 176.121 174.600 -0.034 0.000 1.021 116 S CA 1.090 59.265 58.200 -0.041 0.000 0.974 116 S CB -0.354 62.823 63.200 -0.039 0.000 0.800 116 S HN 0.326 nan 8.310 nan 0.000 0.484 117 D N 2.449 122.828 120.400 -0.036 0.000 2.123 117 D HA 0.148 4.788 4.640 0.000 0.000 0.200 117 D C 2.311 178.571 176.300 -0.066 0.000 0.976 117 D CA 1.355 55.325 54.000 -0.049 0.000 0.831 117 D CB -0.735 40.041 40.800 -0.040 0.000 0.974 117 D HN 0.521 nan 8.370 nan 0.000 0.469 118 A N 0.621 123.448 122.820 0.012 0.000 1.908 118 A HA -0.162 4.158 4.320 0.000 0.000 0.218 118 A C 2.485 180.124 177.584 0.093 0.000 1.181 118 A CA 1.363 53.464 52.037 0.106 0.000 0.627 118 A CB -0.807 18.385 19.000 0.320 0.000 0.818 118 A HN 0.155 nan 8.150 nan 0.000 0.445 119 V N -0.368 119.582 119.914 0.061 0.000 2.407 119 V HA -0.216 3.904 4.120 0.000 0.000 0.248 119 V C 2.972 179.068 176.094 0.003 0.000 1.055 119 V CA 1.888 64.218 62.300 0.049 0.000 1.049 119 V CB -1.098 30.738 31.823 0.022 0.000 0.662 119 V HN 0.634 nan 8.190 nan 0.000 0.455 120 A N 1.248 124.040 122.820 -0.047 0.000 1.872 120 A HA -0.177 4.143 4.320 0.000 0.000 0.214 120 A C 2.249 179.754 177.584 -0.132 0.000 1.187 120 A CA 1.705 53.699 52.037 -0.071 0.000 0.614 120 A CB -0.362 18.596 19.000 -0.071 0.000 0.826 120 A HN 0.690 nan 8.150 nan 0.000 0.442 121 K N -2.082 118.161 120.400 -0.262 0.000 2.288 121 K HA -0.055 4.265 4.320 0.000 0.000 0.201 121 K C 0.752 177.067 176.600 -0.476 0.000 1.048 121 K CA 1.252 57.286 56.287 -0.421 0.000 0.956 121 K CB -0.302 31.845 32.500 -0.589 0.000 0.746 121 K HN 0.458 nan 8.250 nan 0.000 0.461 122 Y N 0.808 121.085 120.300 -0.038 0.000 2.485 122 Y HA 0.320 4.870 4.550 0.000 0.000 0.260 122 Y C 1.169 177.056 175.900 -0.021 0.000 1.173 122 Y CA -0.569 57.508 58.100 -0.039 0.000 1.252 122 Y CB 0.522 38.950 38.460 -0.054 0.000 1.123 122 Y HN 0.302 nan 8.280 nan 0.000 0.524 123 G N 1.091 109.932 108.800 0.068 0.000 2.249 123 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 123 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 123 G C 0.135 175.072 174.900 0.061 0.000 1.036 123 G CA 0.246 45.376 45.100 0.049 0.000 0.824 123 G HN 0.307 nan 8.290 nan 0.000 0.504 124 L N -0.737 120.533 121.223 0.078 0.000 2.475 124 L HA 0.333 4.673 4.340 0.000 0.000 0.253 124 L C 1.066 177.967 176.870 0.053 0.000 1.198 124 L CA -0.432 54.451 54.840 0.071 0.000 0.814 124 L CB 0.340 42.453 42.059 0.088 0.000 1.134 124 L HN 0.015 nan 8.230 nan 0.000 0.478 125 D N 0.280 120.713 120.400 0.055 0.000 2.369 125 D HA 0.254 4.894 4.640 0.000 0.000 0.211 125 D C 0.569 176.905 176.300 0.060 0.000 1.077 125 D CA 0.391 54.425 54.000 0.057 0.000 0.842 125 D CB 1.263 42.105 40.800 0.070 0.000 0.947 125 D HN 0.729 nan 8.370 nan 0.000 0.509 126 G N -0.316 108.515 108.800 0.053 0.000 2.341 126 G HA2 0.225 4.185 3.960 0.000 0.000 0.293 126 G HA3 0.225 4.185 3.960 0.000 0.000 0.293 126 G C -1.852 173.063 174.900 0.025 0.000 1.298 126 G CA -0.690 44.437 45.100 0.044 0.000 0.868 126 G HN -0.029 nan 8.290 nan 0.000 0.540 127 V N 0.258 120.167 119.914 -0.008 0.000 2.769 127 V HA 0.717 4.837 4.120 0.000 0.000 0.312 127 V C -0.820 175.234 176.094 -0.067 0.000 1.061 127 V CA -0.333 61.909 62.300 -0.097 0.000 0.931 127 V CB 2.032 33.698 31.823 -0.262 0.000 1.010 127 V HN 1.004 nan 8.190 nan 0.000 0.433 128 D N 1.577 121.939 120.400 -0.062 0.000 2.481 128 D HA 0.546 5.186 4.640 0.000 0.000 0.244 128 D C -1.376 174.943 176.300 0.032 0.000 1.057 128 D CA -0.249 53.825 54.000 0.123 0.000 0.848 128 D CB 1.471 42.476 40.800 0.343 0.000 1.388 128 D HN 0.277 nan 8.370 nan 0.000 0.475 129 F N 1.971 122.084 119.950 0.271 0.000 2.427 129 F HA 0.299 4.826 4.527 0.000 0.000 0.346 129 F C -0.021 176.029 175.800 0.416 0.000 1.120 129 F CA -0.755 57.373 58.000 0.212 0.000 1.033 129 F CB 1.666 40.752 39.000 0.143 0.000 1.126 129 F HN 0.217 nan 8.300 nan 0.000 0.462 130 D N 3.138 123.989 120.400 0.752 0.000 2.420 130 D HA 0.073 4.713 4.640 0.000 0.000 0.255 130 D C -1.181 175.390 176.300 0.451 0.000 1.185 130 D CA -0.428 53.928 54.000 0.593 0.000 0.904 130 D CB 0.760 41.918 40.800 0.597 0.000 1.102 130 D HN 0.346 nan 8.370 nan 0.000 0.534 131 D N 2.493 123.057 120.400 0.274 0.000 2.483 131 D HA 0.500 5.140 4.640 0.000 0.000 0.220 131 D C -1.117 175.062 176.300 -0.202 0.000 1.173 131 D CA -0.128 53.888 54.000 0.026 0.000 0.964 131 D CB -0.068 40.739 40.800 0.011 0.000 1.046 131 D HN 0.372 nan 8.370 nan 0.000 0.517 132 A N 2.393 124.998 122.820 -0.360 0.000 2.589 132 A HA 0.509 4.829 4.320 0.000 0.000 0.296 132 A C -0.508 176.644 177.584 -0.720 0.000 1.062 132 A CA -0.751 50.898 52.037 -0.646 0.000 0.686 132 A CB 0.586 18.992 19.000 -0.990 0.000 1.282 132 A HN 0.491 nan 8.150 nan 0.000 0.404 133 Y N -1.305 118.829 120.300 -0.275 0.000 4.936 133 Y HA -0.372 4.178 4.550 0.000 0.000 0.260 133 Y C 1.948 177.496 175.900 -0.586 0.000 0.928 133 Y CA 0.929 58.755 58.100 -0.456 0.000 1.869 133 Y CB -1.850 36.272 38.460 -0.563 0.000 1.344 133 Y HN 1.200 nan 8.280 nan 0.000 0.521 134 A N 0.768 123.311 122.820 -0.462 0.000 1.940 134 A HA -0.160 4.160 4.320 0.000 0.000 0.219 134 A C 1.147 178.400 177.584 -0.552 0.000 1.176 134 A CA 1.794 53.445 52.037 -0.643 0.000 0.631 134 A CB -0.416 17.951 19.000 -1.055 0.000 0.814 134 A HN 0.583 nan 8.150 nan 0.000 0.446 135 E N -2.010 117.951 120.200 -0.398 0.000 2.260 135 E HA -0.206 4.144 4.350 0.000 0.000 0.204 135 E C -1.318 175.134 176.600 -0.247 0.000 1.319 135 E CA 0.258 56.529 56.400 -0.214 0.000 0.679 135 E CB -2.049 27.581 29.700 -0.117 0.000 1.158 135 E HN 0.704 nan 8.360 nan 0.000 0.376 136 Y N 0.486 120.661 120.300 -0.208 0.000 2.881 136 Y HA 0.027 4.577 4.550 0.000 0.000 0.335 136 Y C 1.859 177.648 175.900 -0.184 0.000 1.263 136 Y CA 1.850 59.816 58.100 -0.224 0.000 1.572 136 Y CB 0.543 38.877 38.460 -0.210 0.000 1.237 136 Y HN 0.514 nan 8.280 nan 0.000 0.568 137 G N 1.993 110.746 108.800 -0.079 0.000 2.253 137 G HA2 -0.252 3.708 3.960 0.000 0.000 0.209 137 G HA3 -0.252 3.708 3.960 0.000 0.000 0.209 137 G C 0.113 174.941 174.900 -0.120 0.000 0.997 137 G CA -0.257 44.792 45.100 -0.084 0.000 0.640 137 G HN 0.623 nan 8.290 nan 0.000 0.496 138 N N 0.817 119.423 118.700 -0.157 0.000 2.415 138 N HA 0.353 5.094 4.740 0.000 0.000 0.248 138 N C 0.496 175.898 175.510 -0.181 0.000 1.271 138 N CA 0.317 53.283 53.050 -0.138 0.000 0.913 138 N CB -0.017 38.390 38.487 -0.133 0.000 1.129 138 N HN 0.404 nan 8.380 nan 0.000 0.444 139 N N 0.123 118.768 118.700 -0.092 0.000 2.721 139 N HA -0.212 4.528 4.740 0.000 0.000 0.249 139 N C 0.525 176.006 175.510 -0.048 0.000 1.072 139 N CA 0.431 53.465 53.050 -0.027 0.000 0.710 139 N CB -1.259 37.266 38.487 0.064 0.000 0.993 139 N HN 0.946 nan 8.380 nan 0.000 0.547 140 G N -1.461 107.301 108.800 -0.064 0.000 2.203 140 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 140 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 140 G C 0.434 175.276 174.900 -0.096 0.000 1.012 140 G CA 0.856 45.926 45.100 -0.049 0.000 0.749 140 G HN 0.914 nan 8.290 nan 0.000 0.512 141 T N -1.705 112.719 114.554 -0.216 0.000 2.788 141 T HA 0.708 5.058 4.350 0.000 0.000 0.287 141 T C 0.817 175.438 174.700 -0.132 0.000 1.007 141 T CA 0.210 62.156 62.100 -0.256 0.000 1.005 141 T CB 1.871 70.471 68.868 -0.446 0.000 1.012 141 T HN 1.635 nan 8.240 nan 0.000 0.530 142 A N 1.207 123.967 122.820 -0.099 0.000 2.304 142 A HA 0.498 4.818 4.320 0.000 0.000 0.271 142 A C 0.607 178.166 177.584 -0.042 0.000 1.091 142 A CA -0.773 51.229 52.037 -0.059 0.000 0.812 142 A CB 0.130 19.102 19.000 -0.047 0.000 1.056 142 A HN 0.782 nan 8.150 nan 0.000 0.489 143 Q N -0.012 119.748 119.800 -0.066 0.000 2.500 143 Q HA 0.275 4.615 4.340 0.000 0.000 0.215 143 Q C -2.235 173.631 176.000 -0.223 0.000 1.062 143 Q CA -1.754 53.979 55.803 -0.116 0.000 0.996 143 Q CB -0.620 28.045 28.738 -0.121 0.000 1.239 143 Q HN 0.421 nan 8.270 nan 0.000 0.578 144 P HA -0.039 nan 4.420 nan 0.000 0.265 144 P C -0.400 176.745 177.300 -0.257 0.000 1.193 144 P CA 0.351 63.144 63.100 -0.511 0.000 0.765 144 P CB 0.362 31.652 31.700 -0.683 0.000 0.823 145 N N 1.356 119.943 118.700 -0.189 0.000 2.592 145 N HA 0.232 4.972 4.740 0.000 0.000 0.292 145 N C -0.300 175.123 175.510 -0.145 0.000 1.260 145 N CA -0.728 52.238 53.050 -0.140 0.000 0.910 145 N CB 1.210 39.630 38.487 -0.112 0.000 1.257 145 N HN 0.115 nan 8.380 nan 0.000 0.569 146 D N -0.157 120.148 120.400 -0.158 0.000 2.194 146 D HA -0.083 4.557 4.640 0.000 0.000 0.204 146 D C 1.837 177.927 176.300 -0.350 0.000 0.964 146 D CA 1.401 55.306 54.000 -0.157 0.000 0.846 146 D CB -0.049 40.728 40.800 -0.037 0.000 0.962 146 D HN 0.630 nan 8.370 nan 0.000 0.490 147 S N -0.387 114.901 115.700 -0.687 0.000 2.412 147 S HA -0.053 4.417 4.470 0.000 0.000 0.223 147 S C 2.020 176.268 174.600 -0.588 0.000 1.048 147 S CA 0.768 58.327 58.200 -1.068 0.000 0.954 147 S CB -0.123 62.187 63.200 -1.484 0.000 0.840 147 S HN 0.099 nan 8.310 nan 0.000 0.503 148 S N 1.627 117.207 115.700 -0.199 0.000 2.426 148 S HA -0.282 4.188 4.470 0.000 0.000 0.259 148 S C 1.513 176.249 174.600 0.225 0.000 1.096 148 S CA 2.049 60.330 58.200 0.134 0.000 1.219 148 S CB -1.015 62.310 63.200 0.208 0.000 1.124 148 S HN 0.501 nan 8.310 nan 0.000 0.436 149 F N 1.901 121.860 119.950 0.014 0.000 2.126 149 F HA -0.042 4.485 4.527 0.000 0.000 0.299 149 F C 2.387 178.171 175.800 -0.026 0.000 1.096 149 F CA 1.387 59.399 58.000 0.019 0.000 1.255 149 F CB -1.011 37.992 39.000 0.004 0.000 0.997 149 F HN 0.127 nan 8.300 nan 0.000 0.479 150 V N -0.124 119.755 119.914 -0.058 0.000 2.332 150 V HA -0.337 3.783 4.120 0.000 0.000 0.248 150 V C 2.562 178.602 176.094 -0.089 0.000 1.055 150 V CA 2.212 64.428 62.300 -0.140 0.000 1.038 150 V CB -0.881 30.906 31.823 -0.060 0.000 0.651 150 V HN 0.346 nan 8.190 nan 0.000 0.450 151 H N -0.844 118.222 119.070 -0.008 0.000 2.321 151 H HA -0.102 4.454 4.556 0.000 0.000 0.300 151 H C 2.080 177.371 175.328 -0.062 0.000 1.087 151 H CA 1.904 57.943 56.048 -0.014 0.000 1.319 151 H CB -0.474 29.294 29.762 0.011 0.000 1.379 151 H HN 0.354 nan 8.280 nan 0.000 0.501 152 L N 0.421 121.689 121.223 0.075 0.000 2.093 152 L HA -0.097 4.243 4.340 0.000 0.000 0.208 152 L C 2.214 179.044 176.870 -0.066 0.000 1.085 152 L CA 1.028 55.876 54.840 0.014 0.000 0.755 152 L CB -0.411 41.722 42.059 0.123 0.000 0.904 152 L HN -0.011 nan 8.230 nan 0.000 0.435 153 V N -1.162 118.588 119.914 -0.274 0.000 2.453 153 V HA -0.202 3.918 4.120 0.000 0.000 0.247 153 V C 2.421 178.362 176.094 -0.255 0.000 1.048 153 V CA 1.915 63.991 62.300 -0.372 0.000 1.049 153 V CB -0.950 30.409 31.823 -0.774 0.000 0.672 153 V HN 0.494 nan 8.190 nan 0.000 0.457 154 T N 0.739 115.183 114.554 -0.184 0.000 2.720 154 T HA -0.173 4.177 4.350 0.000 0.000 0.268 154 T C 2.070 176.723 174.700 -0.078 0.000 1.037 154 T CA 1.790 63.822 62.100 -0.114 0.000 1.144 154 T CB -0.362 68.486 68.868 -0.034 0.000 0.864 154 T HN 0.568 nan 8.240 nan 0.000 0.444 155 A N 1.080 123.869 122.820 -0.051 0.000 1.897 155 A HA 0.066 4.386 4.320 0.000 0.000 0.215 155 A C 2.222 179.783 177.584 -0.039 0.000 1.181 155 A CA 1.055 53.069 52.037 -0.037 0.000 0.620 155 A CB -0.767 18.217 19.000 -0.026 0.000 0.821 155 A HN 0.391 nan 8.150 nan 0.000 0.443 156 L N -0.018 121.187 121.223 -0.031 0.000 2.012 156 L HA -0.134 4.206 4.340 0.000 0.000 0.210 156 L C 2.408 179.249 176.870 -0.048 0.000 1.073 156 L CA 2.592 57.422 54.840 -0.016 0.000 0.748 156 L CB -0.695 41.394 42.059 0.051 0.000 0.891 156 L HN 0.426 nan 8.230 nan 0.000 0.431 157 R N -0.060 120.388 120.500 -0.087 0.000 2.081 157 R HA -0.061 4.279 4.340 0.000 0.000 0.235 157 R C 2.160 178.416 176.300 -0.074 0.000 1.131 157 R CA 1.651 57.690 56.100 -0.102 0.000 0.960 157 R CB -0.826 29.378 30.300 -0.159 0.000 0.856 157 R HN 0.473 nan 8.270 nan 0.000 0.436 158 A N 0.412 123.192 122.820 -0.066 0.000 1.902 158 A HA -0.193 4.127 4.320 0.000 0.000 0.217 158 A C 1.882 179.442 177.584 -0.040 0.000 1.181 158 A CA 1.895 53.902 52.037 -0.050 0.000 0.623 158 A CB -0.792 18.183 19.000 -0.043 0.000 0.818 158 A HN 0.638 nan 8.150 nan 0.000 0.443 159 N N -0.430 118.247 118.700 -0.038 0.000 2.106 159 N HA -0.052 4.688 4.740 0.000 0.000 0.188 159 N C 0.831 176.322 175.510 -0.031 0.000 1.029 159 N CA 1.437 54.468 53.050 -0.033 0.000 0.848 159 N CB -0.171 38.297 38.487 -0.032 0.000 1.007 159 N HN 0.690 nan 8.380 nan 0.000 0.423 160 M N -0.657 118.922 119.600 -0.034 0.000 2.488 160 M HA 0.427 4.907 4.480 0.000 0.000 0.204 160 M C -2.527 173.753 176.300 -0.033 0.000 0.969 160 M CA -1.748 53.535 55.300 -0.029 0.000 0.720 160 M CB 1.552 34.137 32.600 -0.025 0.000 1.427 160 M HN -0.222 nan 8.290 nan 0.000 0.427 161 P HA -0.122 nan 4.420 nan 0.000 0.225 161 P C -0.222 177.059 177.300 -0.031 0.000 1.148 161 P CA 1.356 64.433 63.100 -0.038 0.000 0.779 161 P CB -0.063 31.616 31.700 -0.034 0.000 0.780 162 D N -1.986 118.402 120.400 -0.021 0.000 2.349 162 D HA 0.052 4.692 4.640 0.000 0.000 0.214 162 D C 0.764 177.061 176.300 -0.004 0.000 1.063 162 D CA 0.204 54.197 54.000 -0.012 0.000 0.847 162 D CB 0.050 40.846 40.800 -0.007 0.000 0.933 162 D HN 0.033 nan 8.370 nan 0.000 0.513 163 K N 0.209 120.605 120.400 -0.008 0.000 2.288 163 K HA 0.451 4.771 4.320 0.000 0.000 0.234 163 K C -0.291 176.311 176.600 0.004 0.000 1.037 163 K CA -1.051 55.240 56.287 0.007 0.000 0.914 163 K CB 1.383 33.888 32.500 0.009 0.000 1.197 163 K HN -0.094 nan 8.250 nan 0.000 0.471 164 I N 1.302 121.893 120.570 0.034 0.000 2.472 164 I HA 0.278 4.448 4.170 0.000 0.000 0.290 164 I C 0.029 176.179 176.117 0.055 0.000 1.016 164 I CA -0.155 61.170 61.300 0.042 0.000 1.348 164 I CB 0.455 38.542 38.000 0.145 0.000 1.417 164 I HN 0.308 nan 8.210 nan 0.000 0.521 165 I N 5.613 126.218 120.570 0.058 0.000 2.468 165 I HA 0.332 4.502 4.170 0.000 0.000 0.284 165 I C -0.377 175.906 176.117 0.277 0.000 1.038 165 I CA -0.247 61.141 61.300 0.147 0.000 1.083 165 I CB 1.464 39.519 38.000 0.091 0.000 1.223 165 I HN 0.646 nan 8.210 nan 0.000 0.443 166 S N 7.416 123.268 115.700 0.254 0.000 2.715 166 S HA 0.961 5.431 4.470 0.000 0.000 0.307 166 S C -0.713 173.918 174.600 0.051 0.000 1.119 166 S CA -0.766 57.471 58.200 0.061 0.000 0.937 166 S CB 2.663 65.842 63.200 -0.036 0.000 1.150 166 S HN 0.654 nan 8.310 nan 0.000 0.521 167 L N -1.606 119.410 121.223 -0.345 0.000 2.556 167 L HA 0.655 4.995 4.340 0.000 0.000 0.257 167 L C -2.050 174.637 176.870 -0.305 0.000 0.955 167 L CA -1.226 53.532 54.840 -0.137 0.000 0.850 167 L CB 1.056 42.974 42.059 -0.235 0.000 1.398 167 L HN 0.752 nan 8.230 nan 0.000 0.412 168 Y N 1.471 121.805 120.300 0.056 0.000 2.309 168 Y HA 0.180 4.730 4.550 0.000 0.000 0.327 168 Y C 1.057 176.890 175.900 -0.112 0.000 1.172 168 Y CA 0.301 58.449 58.100 0.079 0.000 1.280 168 Y CB 0.942 39.441 38.460 0.065 0.000 1.234 168 Y HN 0.663 nan 8.280 nan 0.000 0.512 169 N N 5.550 124.261 118.700 0.018 0.000 2.819 169 N HA 0.173 4.913 4.740 0.000 0.000 0.284 169 N C -1.162 174.288 175.510 -0.099 0.000 1.196 169 N CA 0.224 53.227 53.050 -0.078 0.000 1.114 169 N CB -0.268 38.159 38.487 -0.099 0.000 1.437 169 N HN 0.616 nan 8.380 nan 0.000 0.518 170 I N 0.514 121.029 120.570 -0.092 0.000 2.984 170 I HA 0.444 4.614 4.170 0.000 0.000 0.303 170 I C -0.209 175.833 176.117 -0.124 0.000 1.381 170 I CA -0.123 61.095 61.300 -0.137 0.000 0.988 170 I CB 1.922 39.764 38.000 -0.263 0.000 1.307 170 I HN 0.531 nan 8.210 nan 0.000 0.460 171 G N 5.397 114.122 108.800 -0.124 0.000 2.795 171 G HA2 -0.150 3.810 3.960 0.000 0.000 0.664 171 G HA3 -0.150 3.810 3.960 0.000 0.000 0.664 171 G C -2.670 172.138 174.900 -0.153 0.000 1.381 171 G CA -0.331 44.691 45.100 -0.130 0.000 0.853 171 G HN 0.497 nan 8.290 nan 0.000 0.545 172 P HA -0.070 nan 4.420 nan 0.000 0.216 172 P C 2.343 179.488 177.300 -0.258 0.000 1.153 172 P CA 3.062 66.006 63.100 -0.261 0.000 0.858 172 P CB -0.064 31.354 31.700 -0.469 0.000 0.789 173 A N 0.105 122.716 122.820 -0.349 0.000 1.908 173 A HA -0.167 4.153 4.320 0.000 0.000 0.218 173 A C 2.333 179.687 177.584 -0.384 0.000 1.181 173 A CA 2.184 53.844 52.037 -0.629 0.000 0.627 173 A CB -1.672 16.512 19.000 -1.360 0.000 0.818 173 A HN 0.198 nan 8.150 nan 0.000 0.445 174 A N 0.075 122.742 122.820 -0.254 0.000 2.032 174 A HA -0.074 4.246 4.320 0.000 0.000 0.221 174 A C 2.100 179.679 177.584 -0.009 0.000 1.165 174 A CA 2.125 54.114 52.037 -0.080 0.000 0.645 174 A CB -0.701 18.242 19.000 -0.095 0.000 0.807 174 A HN 1.074 nan 8.150 nan 0.000 0.453 175 S N -1.888 113.792 115.700 -0.034 0.000 2.575 175 S HA 0.370 4.840 4.470 0.000 0.000 0.237 175 S C 0.505 175.116 174.600 0.017 0.000 0.975 175 S CA -0.536 57.659 58.200 -0.008 0.000 0.960 175 S CB 0.092 63.271 63.200 -0.036 0.000 0.822 175 S HN 0.482 nan 8.310 nan 0.000 0.472 176 R N 0.960 121.498 120.500 0.064 0.000 2.782 176 R HA 0.429 4.769 4.340 0.000 0.000 0.293 176 R C -0.027 176.405 176.300 0.220 0.000 1.333 176 R CA -0.072 56.087 56.100 0.099 0.000 1.479 176 R CB 0.285 30.608 30.300 0.039 0.000 1.306 176 R HN 0.319 nan 8.270 nan 0.000 0.654 177 L N -0.845 120.488 121.223 0.183 0.000 2.554 177 L HA 0.219 4.559 4.340 0.000 0.000 0.225 177 L C 0.763 177.692 176.870 0.098 0.000 1.104 177 L CA 0.501 55.446 54.840 0.176 0.000 0.866 177 L CB 0.552 42.717 42.059 0.177 0.000 1.047 177 L HN 0.080 nan 8.230 nan 0.000 0.468 178 S N -0.589 115.167 115.700 0.093 0.000 2.502 178 S HA 0.595 5.065 4.470 0.000 0.000 0.304 178 S C -1.585 173.095 174.600 0.134 0.000 1.097 178 S CA -0.315 57.930 58.200 0.074 0.000 1.045 178 S CB 1.174 64.399 63.200 0.042 0.000 1.019 178 S HN 0.136 nan 8.310 nan 0.000 0.481 179 Y N 3.017 123.293 120.300 -0.039 0.000 2.465 179 Y HA 0.476 5.026 4.550 0.000 0.000 0.323 179 Y C 0.066 175.943 175.900 -0.037 0.000 1.191 179 Y CA 0.447 58.516 58.100 -0.052 0.000 1.082 179 Y CB 0.632 39.027 38.460 -0.108 0.000 1.334 179 Y HN 1.159 nan 8.280 nan 0.000 0.449 180 G N 2.572 110.846 108.800 -0.878 0.000 2.601 180 G HA2 -0.149 3.811 3.960 0.000 0.000 0.252 180 G HA3 -0.149 3.811 3.960 0.000 0.000 0.252 180 G C 0.769 175.530 174.900 -0.232 0.000 1.294 180 G CA -0.015 44.771 45.100 -0.523 0.000 0.912 180 G HN 1.812 nan 8.290 nan 0.000 0.574 181 G N -0.998 107.722 108.800 -0.133 0.000 3.210 181 G HA2 0.488 4.448 3.960 0.000 0.000 0.220 181 G HA3 0.488 4.448 3.960 0.000 0.000 0.220 181 G C 0.147 175.014 174.900 -0.054 0.000 1.200 181 G CA 1.076 46.127 45.100 -0.081 0.000 0.834 181 G HN 1.324 nan 8.290 nan 0.000 0.524 182 V N 0.501 120.386 119.914 -0.049 0.000 2.444 182 V HA 0.316 4.437 4.120 0.000 0.000 0.294 182 V C -1.163 174.920 176.094 -0.018 0.000 1.022 182 V CA -1.282 61.001 62.300 -0.028 0.000 0.850 182 V CB 2.070 33.884 31.823 -0.016 0.000 0.992 182 V HN 0.110 nan 8.190 nan 0.000 0.426 183 D N 3.339 123.727 120.400 -0.020 0.000 2.280 183 D HA 0.270 4.910 4.640 0.000 0.000 0.236 183 D C 0.764 177.044 176.300 -0.034 0.000 1.082 183 D CA -0.321 53.675 54.000 -0.007 0.000 0.834 183 D CB 2.271 43.073 40.800 0.004 0.000 1.100 183 D HN 0.439 nan 8.370 nan 0.000 0.486 184 V N 1.607 121.491 119.914 -0.051 0.000 3.623 184 V HA 0.023 4.143 4.120 0.000 0.000 0.271 184 V C 1.746 177.774 176.094 -0.109 0.000 1.248 184 V CA 0.269 62.474 62.300 -0.159 0.000 1.156 184 V CB -0.268 31.370 31.823 -0.308 0.000 0.870 184 V HN 0.333 nan 8.190 nan 0.000 0.453 185 S N 2.821 118.560 115.700 0.065 0.000 2.359 185 S HA -0.230 4.240 4.470 0.000 0.000 0.224 185 S C 1.624 176.299 174.600 0.126 0.000 1.035 185 S CA 2.186 60.503 58.200 0.195 0.000 1.018 185 S CB -0.502 62.771 63.200 0.122 0.000 0.876 185 S HN 0.982 nan 8.310 nan 0.000 0.448 186 D N 0.941 121.351 120.400 0.017 0.000 2.378 186 D HA -0.048 4.592 4.640 0.000 0.000 0.227 186 D C 1.211 177.469 176.300 -0.069 0.000 1.012 186 D CA 0.612 54.604 54.000 -0.013 0.000 0.905 186 D CB -0.279 40.508 40.800 -0.022 0.000 0.895 186 D HN 0.293 nan 8.370 nan 0.000 0.532 187 K N -0.852 119.452 120.400 -0.161 0.000 2.418 187 K HA 0.114 4.434 4.320 0.000 0.000 0.195 187 K C -0.085 176.319 176.600 -0.328 0.000 1.035 187 K CA 0.027 56.144 56.287 -0.283 0.000 1.003 187 K CB 0.142 32.392 32.500 -0.417 0.000 0.793 187 K HN 0.174 nan 8.250 nan 0.000 0.494 188 F N 0.742 120.629 119.950 -0.104 0.000 2.399 188 F HA 0.090 4.618 4.527 0.000 0.000 0.334 188 F C 1.345 177.025 175.800 -0.200 0.000 1.097 188 F CA -0.580 57.343 58.000 -0.128 0.000 1.076 188 F CB 1.235 40.169 39.000 -0.110 0.000 1.162 188 F HN -0.086 nan 8.300 nan 0.000 0.495 189 D N 1.311 121.655 120.400 -0.093 0.000 2.262 189 D HA -0.016 4.624 4.640 0.000 0.000 0.212 189 D C -0.498 175.367 176.300 -0.726 0.000 0.964 189 D CA 1.343 55.054 54.000 -0.483 0.000 0.875 189 D CB 0.389 40.755 40.800 -0.722 0.000 0.996 189 D HN 0.365 nan 8.370 nan 0.000 0.497 190 Y N -0.740 119.480 120.300 -0.133 0.000 2.588 190 Y HA 0.557 5.108 4.550 0.000 0.000 0.343 190 Y C -0.591 174.896 175.900 -0.688 0.000 1.065 190 Y CA -1.339 56.548 58.100 -0.355 0.000 1.038 190 Y CB 2.297 40.476 38.460 -0.468 0.000 1.297 190 Y HN -0.222 nan 8.280 nan 0.000 0.467 191 A N 1.508 124.023 122.820 -0.508 0.000 2.459 191 A HA 0.779 5.099 4.320 0.000 0.000 0.296 191 A C -2.176 175.155 177.584 -0.422 0.000 1.039 191 A CA -0.746 50.909 52.037 -0.637 0.000 0.698 191 A CB 0.554 19.340 19.000 -0.357 0.000 1.261 191 A HN 0.742 nan 8.150 nan 0.000 0.405 192 W N 0.896 122.110 121.300 -0.144 0.000 2.902 192 W HA 0.706 5.366 4.660 0.000 0.000 0.346 192 W C -0.309 176.082 176.519 -0.214 0.000 1.139 192 W CA -1.452 55.771 57.345 -0.204 0.000 1.139 192 W CB 0.610 29.917 29.460 -0.255 0.000 1.439 192 W HN 0.630 nan 8.180 nan 0.000 0.558 193 N N 2.522 121.230 118.700 0.013 0.000 2.497 193 N HA 0.255 4.995 4.740 0.000 0.000 0.268 193 N C -1.447 173.979 175.510 -0.139 0.000 1.171 193 N CA -1.993 50.987 53.050 -0.117 0.000 0.948 193 N CB 1.296 39.669 38.487 -0.190 0.000 1.069 193 N HN 0.274 nan 8.380 nan 0.000 0.460 194 P HA 0.068 nan 4.420 nan 0.000 0.267 194 P C -0.782 175.811 177.300 -1.177 0.000 1.289 194 P CA 0.343 63.037 63.100 -0.676 0.000 0.866 194 P CB 0.059 31.247 31.700 -0.854 0.000 1.309 195 Y N 0.347 120.358 120.300 -0.481 0.000 2.518 195 Y HA 0.286 4.836 4.550 0.000 0.000 0.344 195 Y C 0.734 176.433 175.900 -0.335 0.000 0.982 195 Y CA -1.345 56.480 58.100 -0.457 0.000 1.234 195 Y CB -0.055 38.262 38.460 -0.239 0.000 1.114 195 Y HN -0.142 nan 8.280 nan 0.000 0.515 196 Y N 1.101 121.410 120.300 0.015 0.000 2.610 196 Y HA 0.245 4.795 4.550 0.000 0.000 0.332 196 Y C 1.476 177.401 175.900 0.042 0.000 1.201 196 Y CA 0.543 58.640 58.100 -0.005 0.000 1.465 196 Y CB 0.554 39.005 38.460 -0.016 0.000 1.283 196 Y HN 0.937 nan 8.280 nan 0.000 0.563 197 G N 1.162 110.084 108.800 0.203 0.000 2.176 197 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 197 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 197 G C 0.065 175.049 174.900 0.140 0.000 0.979 197 G CA 0.206 45.397 45.100 0.151 0.000 0.641 197 G HN 0.989 nan 8.290 nan 0.000 0.530 198 T N -3.257 111.381 114.554 0.140 0.000 2.888 198 T HA 0.637 4.987 4.350 0.000 0.000 0.288 198 T C -0.764 174.052 174.700 0.193 0.000 1.063 198 T CA -0.527 61.666 62.100 0.155 0.000 1.010 198 T CB 2.597 71.535 68.868 0.117 0.000 1.214 198 T HN 0.939 nan 8.240 nan 0.000 0.533 199 W N 2.196 123.510 121.300 0.023 0.000 2.424 199 W HA 0.544 5.204 4.660 0.000 0.000 0.318 199 W C -1.452 175.065 176.519 -0.004 0.000 1.016 199 W CA -0.668 56.679 57.345 0.003 0.000 1.268 199 W CB 1.184 30.647 29.460 0.006 0.000 1.297 199 W HN 0.959 nan 8.180 nan 0.000 0.428 200 Q N 5.588 125.144 119.800 -0.406 0.000 2.374 200 Q HA 0.205 4.545 4.340 0.000 0.000 0.250 200 Q C -1.544 174.184 176.000 -0.453 0.000 0.918 200 Q CA -0.330 55.313 55.803 -0.267 0.000 0.778 200 Q CB 2.115 30.819 28.738 -0.056 0.000 1.328 200 Q HN 0.269 nan 8.270 nan 0.000 0.445 201 V N 6.720 126.355 119.914 -0.465 0.000 2.450 201 V HA 0.132 4.252 4.120 0.000 0.000 0.281 201 V C -1.762 174.203 176.094 -0.215 0.000 1.019 201 V CA -0.745 61.290 62.300 -0.441 0.000 1.062 201 V CB 0.258 31.924 31.823 -0.262 0.000 0.979 201 V HN 0.677 nan 8.190 nan 0.000 0.477 202 P HA 0.052 nan 4.420 nan 0.000 0.263 202 P C 0.504 177.770 177.300 -0.057 0.000 1.195 202 P CA 0.143 63.173 63.100 -0.116 0.000 0.762 202 P CB 0.732 32.354 31.700 -0.130 0.000 0.799 203 G N 4.149 112.927 108.800 -0.037 0.000 3.541 203 G HA2 0.311 4.271 3.960 0.000 0.000 0.253 203 G HA3 0.311 4.271 3.960 0.000 0.000 0.253 203 G C 0.063 174.962 174.900 -0.002 0.000 1.017 203 G CA -0.246 44.851 45.100 -0.006 0.000 1.832 203 G HN 0.591 nan 8.290 nan 0.000 0.649 204 I N 0.159 120.726 120.570 -0.004 0.000 2.603 204 I HA 0.655 4.825 4.170 0.000 0.000 0.300 204 I C 0.405 176.540 176.117 0.030 0.000 1.017 204 I CA -1.458 59.847 61.300 0.008 0.000 1.098 204 I CB 2.075 40.060 38.000 -0.025 0.000 1.279 204 I HN 0.126 nan 8.210 nan 0.000 0.437 205 A N 8.503 131.347 122.820 0.041 0.000 3.030 205 A HA 0.435 4.755 4.320 0.000 0.000 0.273 205 A C -0.589 177.022 177.584 0.045 0.000 1.841 205 A CA 0.058 52.121 52.037 0.042 0.000 1.479 205 A CB -0.922 18.100 19.000 0.037 0.000 1.048 205 A HN 0.630 nan 8.150 nan 0.000 0.612 206 L N 1.660 122.912 121.223 0.048 0.000 2.401 206 L HA 0.426 4.766 4.340 0.000 0.000 0.266 206 L C -2.428 174.480 176.870 0.064 0.000 0.991 206 L CA -2.331 52.538 54.840 0.049 0.000 0.818 206 L CB 2.789 44.872 42.059 0.040 0.000 1.321 206 L HN 0.255 nan 8.230 nan 0.000 0.413 207 P HA 0.063 nan 4.420 nan 0.000 0.267 207 P C 0.075 177.425 177.300 0.085 0.000 1.200 207 P CA -0.088 63.042 63.100 0.052 0.000 0.772 207 P CB 0.590 32.315 31.700 0.041 0.000 0.855 208 K N 1.950 122.371 120.400 0.034 0.000 2.160 208 K HA -0.205 4.115 4.320 0.000 0.000 0.206 208 K C 1.769 178.454 176.600 0.142 0.000 1.047 208 K CA 1.825 58.112 56.287 -0.001 0.000 0.930 208 K CB -0.491 31.745 32.500 -0.440 0.000 0.720 208 K HN 0.475 nan 8.250 nan 0.000 0.450 209 A N 1.204 124.090 122.820 0.109 0.000 2.121 209 A HA -0.137 4.183 4.320 0.000 0.000 0.218 209 A C 1.729 179.463 177.584 0.250 0.000 1.154 209 A CA 1.060 53.197 52.037 0.167 0.000 0.679 209 A CB -0.048 19.030 19.000 0.129 0.000 0.795 209 A HN 0.246 nan 8.150 nan 0.000 0.458 210 Q N -0.700 119.240 119.800 0.233 0.000 2.356 210 Q HA 0.303 4.644 4.340 0.000 0.000 0.205 210 Q C -0.075 176.084 176.000 0.266 0.000 0.901 210 Q CA 0.195 56.169 55.803 0.286 0.000 0.938 210 Q CB 0.224 29.031 28.738 0.115 0.000 1.081 210 Q HN 0.568 nan 8.270 nan 0.000 0.517 211 L N 0.526 121.898 121.223 0.249 0.000 2.331 211 L HA 0.424 4.765 4.340 0.000 0.000 0.275 211 L C 0.055 177.025 176.870 0.167 0.000 1.022 211 L CA -0.677 54.268 54.840 0.175 0.000 0.812 211 L CB 1.874 44.048 42.059 0.191 0.000 1.257 211 L HN -0.176 nan 8.230 nan 0.000 0.435 212 S N 2.311 118.048 115.700 0.062 0.000 2.653 212 S HA 0.430 4.900 4.470 0.000 0.000 0.272 212 S C -2.138 172.303 174.600 -0.264 0.000 1.221 212 S CA -1.300 56.901 58.200 0.001 0.000 1.149 212 S CB 1.142 64.450 63.200 0.181 0.000 1.029 212 S HN 0.319 nan 8.310 nan 0.000 0.481 213 P HA 0.187 nan 4.420 nan 0.000 0.229 213 P C -0.098 176.673 177.300 -0.882 0.000 1.160 213 P CA 0.399 62.821 63.100 -1.130 0.000 0.777 213 P CB 0.220 30.513 31.700 -2.345 0.000 0.814 214 A N -0.053 122.469 122.820 -0.497 0.000 2.312 214 A HA 0.725 5.045 4.320 0.000 0.000 0.326 214 A C -0.356 177.107 177.584 -0.200 0.000 1.172 214 A CA -0.413 51.549 52.037 -0.125 0.000 0.821 214 A CB 0.714 19.844 19.000 0.217 0.000 1.166 214 A HN 0.097 nan 8.150 nan 0.000 0.493 215 A N 1.534 124.287 122.820 -0.113 0.000 2.381 215 A HA 0.702 5.022 4.320 0.000 0.000 0.299 215 A C -0.473 177.153 177.584 0.070 0.000 1.049 215 A CA -0.072 51.931 52.037 -0.056 0.000 0.715 215 A CB 1.104 20.088 19.000 -0.028 0.000 1.222 215 A HN 2.263 nan 8.150 nan 0.000 0.428 216 V N -0.180 119.725 119.914 -0.016 0.000 3.040 216 V HA 0.853 4.973 4.120 0.000 0.000 0.312 216 V C -0.629 175.392 176.094 -0.122 0.000 1.115 216 V CA -0.758 61.551 62.300 0.014 0.000 0.998 216 V CB 1.785 33.602 31.823 -0.010 0.000 1.042 216 V HN 0.988 nan 8.190 nan 0.000 0.433 217 E N 3.176 123.317 120.200 -0.100 0.000 2.113 217 E HA 0.461 4.811 4.350 0.000 0.000 0.273 217 E C -0.728 175.811 176.600 -0.101 0.000 0.924 217 E CA -0.848 55.434 56.400 -0.196 0.000 0.764 217 E CB 1.305 30.933 29.700 -0.120 0.000 1.104 217 E HN 0.721 nan 8.360 nan 0.000 0.406 218 I N 4.767 125.256 120.570 -0.135 0.000 2.587 218 I HA 0.151 4.321 4.170 0.000 0.000 0.284 218 I C 1.419 177.497 176.117 -0.065 0.000 1.134 218 I CA 1.167 62.435 61.300 -0.053 0.000 1.410 218 I CB 0.030 38.004 38.000 -0.043 0.000 1.392 218 I HN 1.016 nan 8.210 nan 0.000 0.545 219 G N 6.236 115.029 108.800 -0.013 0.000 2.179 219 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 219 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 219 G C 1.115 176.016 174.900 0.002 0.000 0.990 219 G CA -0.154 44.941 45.100 -0.009 0.000 0.646 219 G HN 0.554 nan 8.290 nan 0.000 0.517 220 R N -0.232 120.274 120.500 0.010 0.000 2.428 220 R HA 0.144 4.484 4.340 0.000 0.000 0.193 220 R C 1.069 177.398 176.300 0.048 0.000 0.852 220 R CA 1.059 57.178 56.100 0.031 0.000 1.055 220 R CB 0.008 30.333 30.300 0.042 0.000 1.343 220 R HN 0.571 nan 8.270 nan 0.000 0.655 221 T N 1.246 115.832 114.554 0.053 0.000 2.869 221 T HA 0.235 4.585 4.350 0.000 0.000 0.295 221 T C 0.608 175.349 174.700 0.068 0.000 0.987 221 T CA -0.544 61.600 62.100 0.073 0.000 1.109 221 T CB 1.495 70.417 68.868 0.091 0.000 0.932 221 T HN 0.151 nan 8.240 nan 0.000 0.518 222 S N 2.650 118.390 115.700 0.067 0.000 2.589 222 S HA 0.228 4.698 4.470 0.000 0.000 0.265 222 S C 1.225 175.867 174.600 0.070 0.000 1.342 222 S CA -0.796 57.440 58.200 0.059 0.000 1.005 222 S CB 0.773 64.003 63.200 0.050 0.000 0.909 222 S HN 0.769 nan 8.310 nan 0.000 0.555 223 R N 1.027 121.562 120.500 0.059 0.000 2.092 223 R HA -0.042 4.298 4.340 0.000 0.000 0.231 223 R C 2.764 179.100 176.300 0.060 0.000 1.119 223 R CA 1.583 57.720 56.100 0.062 0.000 0.970 223 R CB -0.729 29.595 30.300 0.041 0.000 0.864 223 R HN 0.912 nan 8.270 nan 0.000 0.440 224 S N -1.158 114.571 115.700 0.048 0.000 2.399 224 S HA -0.123 4.347 4.470 0.000 0.000 0.231 224 S C 1.797 176.432 174.600 0.057 0.000 1.022 224 S CA 1.652 59.877 58.200 0.041 0.000 0.983 224 S CB -0.371 62.847 63.200 0.030 0.000 0.803 224 S HN 0.238 nan 8.310 nan 0.000 0.480 225 T N 2.069 116.667 114.554 0.074 0.000 2.812 225 T HA 0.049 4.399 4.350 0.000 0.000 0.264 225 T C 1.910 176.694 174.700 0.140 0.000 1.042 225 T CA 1.280 63.438 62.100 0.096 0.000 1.140 225 T CB -0.473 68.451 68.868 0.095 0.000 0.870 225 T HN 0.310 nan 8.240 nan 0.000 0.445 226 V N 1.862 121.870 119.914 0.156 0.000 2.307 226 V HA -0.137 3.983 4.120 0.000 0.000 0.245 226 V C 2.929 179.153 176.094 0.216 0.000 1.045 226 V CA 1.711 64.156 62.300 0.241 0.000 1.024 226 V CB -1.250 30.720 31.823 0.245 0.000 0.651 226 V HN 0.510 nan 8.190 nan 0.000 0.449 227 A N 0.152 123.044 122.820 0.120 0.000 1.902 227 A HA -0.300 4.020 4.320 0.000 0.000 0.217 227 A C 2.046 179.654 177.584 0.041 0.000 1.181 227 A CA 2.247 54.317 52.037 0.055 0.000 0.623 227 A CB -0.701 18.314 19.000 0.023 0.000 0.818 227 A HN 0.619 nan 8.150 nan 0.000 0.443 228 D N -0.577 119.856 120.400 0.054 0.000 2.149 228 D HA -0.056 4.584 4.640 0.000 0.000 0.201 228 D C 1.790 178.118 176.300 0.046 0.000 0.972 228 D CA 0.884 54.901 54.000 0.028 0.000 0.835 228 D CB -0.130 40.683 40.800 0.021 0.000 0.966 228 D HN 0.399 nan 8.370 nan 0.000 0.476 229 L N -0.162 121.148 121.223 0.145 0.000 2.217 229 L HA 0.048 4.388 4.340 0.000 0.000 0.211 229 L C 2.404 179.469 176.870 0.325 0.000 1.107 229 L CA 0.849 55.850 54.840 0.268 0.000 0.783 229 L CB -0.273 42.014 42.059 0.380 0.000 0.919 229 L HN 0.105 nan 8.230 nan 0.000 0.442 230 A N 0.036 122.964 122.820 0.181 0.000 1.970 230 A HA -0.186 4.135 4.320 0.000 0.000 0.216 230 A C 2.300 179.848 177.584 -0.060 0.000 1.170 230 A CA 1.223 53.196 52.037 -0.107 0.000 0.645 230 A CB -0.314 18.463 19.000 -0.371 0.000 0.816 230 A HN 0.270 nan 8.150 nan 0.000 0.447 231 R N 0.278 120.758 120.500 -0.033 0.000 2.075 231 R HA -0.058 4.282 4.340 0.000 0.000 0.232 231 R C 2.219 178.493 176.300 -0.043 0.000 1.126 231 R CA 1.948 58.020 56.100 -0.046 0.000 0.963 231 R CB -0.520 29.752 30.300 -0.046 0.000 0.858 231 R HN 0.478 nan 8.270 nan 0.000 0.435 232 R N -0.698 119.753 120.500 -0.082 0.000 2.148 232 R HA -0.057 4.283 4.340 0.000 0.000 0.227 232 R C 1.304 177.557 176.300 -0.079 0.000 1.103 232 R CA 1.780 57.736 56.100 -0.239 0.000 0.983 232 R CB -0.146 29.804 30.300 -0.584 0.000 0.874 232 R HN 0.283 nan 8.270 nan 0.000 0.451 233 T N -0.061 114.629 114.554 0.226 0.000 2.777 233 T HA -0.073 4.277 4.350 0.000 0.000 0.266 233 T C 1.718 176.618 174.700 0.334 0.000 1.040 233 T CA 1.405 63.809 62.100 0.507 0.000 1.141 233 T CB 0.016 69.158 68.868 0.457 0.000 0.868 233 T HN 0.042 nan 8.240 nan 0.000 0.444 234 V N 1.769 121.777 119.914 0.155 0.000 2.407 234 V HA -0.096 4.024 4.120 0.000 0.000 0.245 234 V C 2.322 178.466 176.094 0.084 0.000 1.041 234 V CA 1.373 63.734 62.300 0.101 0.000 1.040 234 V CB -0.566 31.276 31.823 0.032 0.000 0.671 234 V HN 0.334 nan 8.190 nan 0.000 0.455 235 D N 0.493 120.922 120.400 0.048 0.000 2.133 235 D HA -0.181 4.459 4.640 0.000 0.000 0.195 235 D C 2.120 178.451 176.300 0.052 0.000 0.997 235 D CA 1.447 55.458 54.000 0.018 0.000 0.840 235 D CB -0.131 40.645 40.800 -0.040 0.000 0.947 235 D HN 0.543 nan 8.370 nan 0.000 0.452 236 E N -0.896 119.382 120.200 0.131 0.000 2.478 236 E HA 0.186 4.536 4.350 0.000 0.000 0.194 236 E C 1.087 177.740 176.600 0.089 0.000 1.045 236 E CA 0.417 56.944 56.400 0.212 0.000 0.868 236 E CB 0.565 30.565 29.700 0.500 0.000 0.885 236 E HN 0.307 nan 8.360 nan 0.000 0.505 237 G N 1.038 109.879 108.800 0.068 0.000 2.141 237 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 237 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 237 G C -0.252 174.564 174.900 -0.140 0.000 0.984 237 G CA -0.193 44.869 45.100 -0.065 0.000 0.660 237 G HN 0.193 nan 8.290 nan 0.000 0.525 238 Y N -0.032 120.381 120.300 0.188 0.000 2.301 238 Y HA 0.487 5.037 4.550 0.000 0.000 0.325 238 Y C 1.648 177.650 175.900 0.171 0.000 1.203 238 Y CA 0.620 58.831 58.100 0.184 0.000 1.255 238 Y CB 1.695 40.289 38.460 0.223 0.000 1.232 238 Y HN 0.068 nan 8.280 nan 0.000 0.501 239 G N 1.209 110.187 108.800 0.296 0.000 3.126 239 G HA2 0.323 4.283 3.960 0.000 0.000 0.224 239 G HA3 0.323 4.283 3.960 0.000 0.000 0.224 239 G C -0.467 174.579 174.900 0.243 0.000 1.142 239 G CA 0.082 45.327 45.100 0.241 0.000 0.759 239 G HN 0.359 nan 8.290 nan 0.000 0.550 240 V N -0.417 119.655 119.914 0.264 0.000 3.001 240 V HA 0.586 4.706 4.120 0.000 0.000 0.314 240 V C -1.485 174.757 176.094 0.245 0.000 1.099 240 V CA -1.108 61.321 62.300 0.215 0.000 0.989 240 V CB 2.182 34.142 31.823 0.227 0.000 1.040 240 V HN 0.152 nan 8.190 nan 0.000 0.434 241 Y N 3.324 123.621 120.300 -0.004 0.000 2.333 241 Y HA 0.507 5.057 4.550 0.000 0.000 0.324 241 Y C -0.880 174.902 175.900 -0.197 0.000 1.033 241 Y CA -0.753 57.292 58.100 -0.093 0.000 1.224 241 Y CB 1.379 39.746 38.460 -0.156 0.000 1.120 241 Y HN 0.530 nan 8.280 nan 0.000 0.457 242 L N 6.561 127.460 121.223 -0.539 0.000 2.278 242 L HA 0.458 4.798 4.340 0.000 0.000 0.287 242 L C -0.573 175.947 176.870 -0.583 0.000 1.072 242 L CA 0.640 55.137 54.840 -0.571 0.000 0.819 242 L CB 0.717 42.460 42.059 -0.527 0.000 1.176 242 L HN 0.720 nan 8.230 nan 0.000 0.435 243 T N 5.502 119.807 114.554 -0.415 0.000 2.855 243 T HA 0.461 4.812 4.350 0.000 0.000 0.281 243 T C -1.402 173.177 174.700 -0.201 0.000 1.007 243 T CA -0.195 61.733 62.100 -0.287 0.000 1.009 243 T CB 1.339 70.134 68.868 -0.121 0.000 0.983 243 T HN 0.482 nan 8.240 nan 0.000 0.455 244 Y N 3.322 123.380 120.300 -0.404 0.000 2.457 244 Y HA 0.472 5.022 4.550 0.000 0.000 0.343 244 Y C 0.270 175.937 175.900 -0.388 0.000 0.994 244 Y CA -0.853 56.965 58.100 -0.469 0.000 1.031 244 Y CB 1.169 39.105 38.460 -0.874 0.000 1.246 244 Y HN 0.679 nan 8.280 nan 0.000 0.449 245 N N 2.791 120.725 118.700 -1.276 0.000 2.869 245 N HA -0.212 4.528 4.740 0.000 0.000 0.249 245 N C -1.163 174.069 175.510 -0.462 0.000 1.104 245 N CA 0.931 53.381 53.050 -1.000 0.000 0.760 245 N CB -1.184 36.607 38.487 -1.160 0.000 1.108 245 N HN 0.773 nan 8.380 nan 0.000 0.555 246 L N 1.189 122.196 121.223 -0.359 0.000 2.525 246 L HA 0.181 4.521 4.340 0.000 0.000 0.278 246 L C 0.977 177.761 176.870 -0.144 0.000 1.218 246 L CA 0.452 55.162 54.840 -0.215 0.000 0.878 246 L CB 0.462 42.362 42.059 -0.266 0.000 1.127 246 L HN 0.298 nan 8.230 nan 0.000 0.492 247 D N 2.445 122.807 120.400 -0.063 0.000 2.658 247 D HA 0.381 5.021 4.640 0.000 0.000 0.243 247 D C 0.654 176.973 176.300 0.031 0.000 1.159 247 D CA 0.072 54.056 54.000 -0.027 0.000 1.084 247 D CB 0.341 41.123 40.800 -0.030 0.000 1.227 247 D HN 0.460 nan 8.370 nan 0.000 0.636 248 G N -1.561 107.256 108.800 0.028 0.000 3.189 248 G HA2 0.418 4.378 3.960 0.000 0.000 0.225 248 G HA3 0.418 4.378 3.960 0.000 0.000 0.225 248 G C 0.652 175.581 174.900 0.049 0.000 1.159 248 G CA 0.055 45.180 45.100 0.041 0.000 0.763 248 G HN 0.583 nan 8.290 nan 0.000 0.549 249 G N -0.470 108.366 108.800 0.060 0.000 2.547 249 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 249 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 249 G C -0.838 174.124 174.900 0.105 0.000 1.211 249 G CA -0.459 44.678 45.100 0.061 0.000 0.950 249 G HN -0.010 nan 8.290 nan 0.000 0.504 250 D N -0.365 120.087 120.400 0.086 0.000 2.441 250 D HA 0.134 4.774 4.640 0.000 0.000 0.243 250 D C 0.826 177.224 176.300 0.162 0.000 1.257 250 D CA -0.136 53.933 54.000 0.114 0.000 1.027 250 D CB 0.353 41.190 40.800 0.063 0.000 1.084 250 D HN 0.127 nan 8.370 nan 0.000 0.514 251 R N 1.300 121.968 120.500 0.281 0.000 2.721 251 R HA 0.146 4.486 4.340 0.000 0.000 0.296 251 R C 1.679 178.098 176.300 0.198 0.000 1.174 251 R CA -0.048 56.167 56.100 0.192 0.000 1.129 251 R CB 0.023 30.387 30.300 0.106 0.000 1.316 251 R HN 0.201 nan 8.270 nan 0.000 0.571 252 T N -0.174 114.558 114.554 0.296 0.000 2.720 252 T HA -0.208 4.142 4.350 0.000 0.000 0.268 252 T C 1.959 176.695 174.700 0.060 0.000 1.037 252 T CA 1.716 63.961 62.100 0.241 0.000 1.144 252 T CB -0.076 68.891 68.868 0.166 0.000 0.864 252 T HN 0.438 nan 8.240 nan 0.000 0.444 253 A N 1.896 124.742 122.820 0.043 0.000 1.933 253 A HA -0.144 4.176 4.320 0.000 0.000 0.218 253 A C 2.120 179.696 177.584 -0.013 0.000 1.175 253 A CA 1.580 53.621 52.037 0.007 0.000 0.628 253 A CB -0.513 18.498 19.000 0.019 0.000 0.814 253 A HN 0.460 nan 8.150 nan 0.000 0.444 254 D N -0.213 120.191 120.400 0.006 0.000 2.149 254 D HA -0.083 4.557 4.640 0.000 0.000 0.201 254 D C 2.043 178.339 176.300 -0.007 0.000 0.972 254 D CA 1.502 55.521 54.000 0.032 0.000 0.835 254 D CB -0.143 40.694 40.800 0.062 0.000 0.966 254 D HN 0.282 nan 8.370 nan 0.000 0.476 255 V N 1.345 121.172 119.914 -0.145 0.000 2.307 255 V HA -0.183 3.937 4.120 0.000 0.000 0.245 255 V C 2.561 178.216 176.094 -0.733 0.000 1.045 255 V CA 1.413 63.418 62.300 -0.492 0.000 1.024 255 V CB -0.517 30.987 31.823 -0.532 0.000 0.651 255 V HN 0.105 nan 8.190 nan 0.000 0.449 256 S N 0.609 116.092 115.700 -0.361 0.000 2.400 256 S HA -0.193 4.277 4.470 0.000 0.000 0.232 256 S C 2.226 176.662 174.600 -0.275 0.000 1.025 256 S CA 1.364 59.390 58.200 -0.291 0.000 0.993 256 S CB -0.547 62.572 63.200 -0.135 0.000 0.808 256 S HN 0.650 nan 8.310 nan 0.000 0.478 257 A N 1.521 124.226 122.820 -0.191 0.000 1.940 257 A HA -0.100 4.220 4.320 0.000 0.000 0.219 257 A C 1.948 179.480 177.584 -0.087 0.000 1.176 257 A CA 1.840 53.826 52.037 -0.085 0.000 0.631 257 A CB -0.743 18.262 19.000 0.009 0.000 0.814 257 A HN 0.691 nan 8.150 nan 0.000 0.446 258 F N 0.217 120.089 119.950 -0.129 0.000 2.446 258 F HA 0.074 4.601 4.527 0.000 0.000 0.292 258 F C 2.168 177.729 175.800 -0.398 0.000 1.096 258 F CA 1.506 59.330 58.000 -0.294 0.000 1.438 258 F CB -1.254 37.547 39.000 -0.331 0.000 1.107 258 F HN 0.134 nan 8.300 nan 0.000 0.546 259 T N -1.238 112.820 114.554 -0.826 0.000 2.915 259 T HA -0.137 4.213 4.350 0.000 0.000 0.269 259 T C 2.073 176.610 174.700 -0.273 0.000 1.071 259 T CA 1.310 63.118 62.100 -0.486 0.000 1.132 259 T CB -0.652 68.033 68.868 -0.305 0.000 0.878 259 T HN 0.464 nan 8.240 nan 0.000 0.479 260 R N 0.849 121.209 120.500 -0.234 0.000 2.092 260 R HA -0.071 4.269 4.340 0.000 0.000 0.231 260 R C 2.290 178.510 176.300 -0.133 0.000 1.119 260 R CA 1.471 57.489 56.100 -0.137 0.000 0.970 260 R CB 0.003 30.238 30.300 -0.110 0.000 0.864 260 R HN 0.427 nan 8.270 nan 0.000 0.440 261 E N 0.398 120.493 120.200 -0.175 0.000 2.102 261 E HA -0.085 4.265 4.350 0.000 0.000 0.190 261 E C 2.143 178.616 176.600 -0.212 0.000 0.971 261 E CA 0.712 57.019 56.400 -0.157 0.000 0.821 261 E CB -0.099 29.520 29.700 -0.135 0.000 0.777 261 E HN 0.380 nan 8.360 nan 0.000 0.460 262 L N -0.334 120.647 121.223 -0.402 0.000 2.072 262 L HA -0.098 4.242 4.340 0.000 0.000 0.205 262 L C 1.803 178.414 176.870 -0.432 0.000 1.079 262 L CA 1.133 55.640 54.840 -0.555 0.000 0.752 262 L CB -0.285 41.141 42.059 -1.055 0.000 0.906 262 L HN 0.120 nan 8.230 nan 0.000 0.436 263 Y N -1.011 119.276 120.300 -0.023 0.000 2.426 263 Y HA 0.401 4.951 4.550 0.000 0.000 0.249 263 Y C 1.691 177.573 175.900 -0.029 0.000 1.103 263 Y CA -0.358 57.730 58.100 -0.021 0.000 1.256 263 Y CB -0.214 38.229 38.460 -0.029 0.000 1.208 263 Y HN 0.158 nan 8.280 nan 0.000 0.519 264 G N 0.760 109.580 108.800 0.033 0.000 2.176 264 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 264 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 264 G C 0.151 175.062 174.900 0.020 0.000 1.024 264 G CA 0.622 45.731 45.100 0.014 0.000 0.755 264 G HN 0.483 nan 8.290 nan 0.000 0.507 265 S N -1.316 114.400 115.700 0.027 0.000 2.618 265 S HA 0.687 5.157 4.470 0.000 0.000 0.277 265 S C -0.244 174.341 174.600 -0.025 0.000 1.138 265 S CA -0.419 57.788 58.200 0.012 0.000 0.844 265 S CB 1.753 64.974 63.200 0.034 0.000 1.127 265 S HN 0.338 nan 8.310 nan 0.000 0.474 266 E N 0.490 120.668 120.200 -0.036 0.000 2.267 266 E HA 0.684 5.034 4.350 0.000 0.000 0.258 266 E C -0.559 176.006 176.600 -0.059 0.000 1.074 266 E CA -0.923 55.439 56.400 -0.065 0.000 0.915 266 E CB 1.577 31.248 29.700 -0.048 0.000 1.186 266 E HN 0.680 nan 8.360 nan 0.000 0.439 267 A N 0.713 123.490 122.820 -0.071 0.000 2.340 267 A HA 0.574 4.894 4.320 0.000 0.000 0.331 267 A C -0.501 177.095 177.584 0.020 0.000 1.140 267 A CA -0.676 51.342 52.037 -0.030 0.000 0.801 267 A CB 0.993 19.956 19.000 -0.061 0.000 1.234 267 A HN 0.334 nan 8.150 nan 0.000 0.469 268 V N -0.363 119.567 119.914 0.027 0.000 2.815 268 V HA 0.873 4.993 4.120 0.000 0.000 0.314 268 V C -0.256 175.822 176.094 -0.026 0.000 1.064 268 V CA -0.981 61.322 62.300 0.006 0.000 0.952 268 V CB 1.603 33.417 31.823 -0.016 0.000 1.020 268 V HN 1.066 nan 8.190 nan 0.000 0.439 269 R N 1.623 122.069 120.500 -0.091 0.000 2.686 269 R HA 0.636 4.976 4.340 0.000 0.000 0.286 269 R C 0.188 176.380 176.300 -0.180 0.000 0.969 269 R CA 0.023 55.961 56.100 -0.270 0.000 0.898 269 R CB 2.207 32.256 30.300 -0.419 0.000 1.183 269 R HN 1.085 nan 8.270 nan 0.000 0.456 270 T N 0.000 114.437 114.554 -0.194 0.000 3.816 270 T HA 0.000 4.350 4.350 0.000 0.000 0.228 270 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 270 T CB 0.000 68.809 68.868 -0.099 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658