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 1i3p_1_A DATA FIRST_RESID 6 DATA SEQUENCE PVEIDVSQTI IRDCQVDKQT RELVYINKIM NTQLTKPVLM MFNISGPIRS DATA SEQUENCE VTRKNNNLRD RIKSKPDEQF DQLEKDYXXX XXXXXDSIKY FKDEHYSVSC DATA SEQUENCE QNGSVLKSKF AKILKSHDYT DKKSIEAYEK YCLPKLVDER NDYYVAVCVL DATA SEQUENCE KPGFENGSNQ VLSFEYNPIG NKVIVPFAHE INDTGLYEYD VVAYVDSVQF DATA SEQUENCE DGEQFEEFVQ SLILPSSFKN SEKVLYYNEA XXXKSMIYKA LEFTTXXXXX DATA SEQUENCE XXXKYNWKIF CNGFIYDKKS KVLYVKLHNV TSALNKNVIL NTI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.318 177.300 0.029 0.000 1.155 6 P CA 0.000 63.114 63.100 0.024 0.000 0.800 6 P CB 0.000 31.710 31.700 0.017 0.000 0.726 7 V N 1.249 121.178 119.914 0.026 0.000 2.717 7 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 7 V C 0.420 176.537 176.094 0.038 0.000 1.097 7 V CA 1.547 63.864 62.300 0.029 0.000 1.262 7 V CB -1.138 30.700 31.823 0.025 0.000 0.846 7 V HN 1.174 nan 8.190 nan 0.000 0.485 8 E N 3.658 123.882 120.200 0.038 0.000 2.200 8 E HA 0.795 5.144 4.350 -0.000 0.000 0.283 8 E C -0.287 176.340 176.600 0.044 0.000 1.015 8 E CA 0.142 56.570 56.400 0.046 0.000 0.819 8 E CB 1.269 30.995 29.700 0.043 0.000 1.081 8 E HN 2.518 nan 8.360 nan 0.000 0.397 9 I N -0.289 120.313 120.570 0.053 0.000 2.562 9 I HA 0.846 5.016 4.170 -0.000 0.000 0.301 9 I C 0.139 176.289 176.117 0.055 0.000 1.003 9 I CA -0.459 60.871 61.300 0.050 0.000 1.127 9 I CB 1.321 39.352 38.000 0.052 0.000 1.304 9 I HN 0.927 nan 8.210 nan 0.000 0.446 10 D N 2.923 123.350 120.400 0.045 0.000 2.375 10 D HA 0.671 5.311 4.640 -0.000 0.000 0.247 10 D C -0.365 175.960 176.300 0.042 0.000 1.061 10 D CA -0.217 53.808 54.000 0.041 0.000 0.834 10 D CB 1.830 42.645 40.800 0.026 0.000 1.247 10 D HN 1.436 nan 8.370 nan 0.000 0.489 11 V N 0.980 120.923 119.914 0.049 0.000 2.953 11 V HA 0.599 4.719 4.120 -0.000 0.000 0.304 11 V C 0.275 176.382 176.094 0.021 0.000 1.073 11 V CA -0.005 62.327 62.300 0.053 0.000 1.064 11 V CB 1.788 33.675 31.823 0.107 0.000 1.047 11 V HN 0.680 nan 8.190 nan 0.000 0.478 12 S N 4.490 120.204 115.700 0.023 0.000 2.399 12 S HA 0.344 4.814 4.470 -0.000 0.000 0.215 12 S C -0.031 174.572 174.600 0.005 0.000 1.456 12 S CA -0.638 57.565 58.200 0.006 0.000 1.199 12 S CB 1.209 64.416 63.200 0.012 0.000 1.063 12 S HN 0.878 nan 8.310 nan 0.000 0.476 13 Q N 1.422 121.215 119.800 -0.013 0.000 2.986 13 Q HA 0.553 4.892 4.340 -0.000 0.000 0.310 13 Q C -0.418 175.548 176.000 -0.056 0.000 1.148 13 Q CA -0.172 55.623 55.803 -0.014 0.000 0.373 13 Q CB 0.139 28.868 28.738 -0.015 0.000 5.539 13 Q HN 0.277 nan 8.270 nan 0.000 0.325 14 T N 0.210 114.712 114.554 -0.086 0.000 3.798 14 T HA 0.466 4.816 4.350 -0.000 0.000 0.339 14 T C -1.640 172.970 174.700 -0.150 0.000 0.967 14 T CA -0.499 61.508 62.100 -0.155 0.000 1.046 14 T CB 0.826 69.603 68.868 -0.151 0.000 1.092 14 T HN 0.308 nan 8.240 nan 0.000 0.465 15 I N 3.931 124.391 120.570 -0.183 0.000 2.441 15 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 15 I C -0.381 175.664 176.117 -0.118 0.000 0.994 15 I CA -0.525 60.705 61.300 -0.117 0.000 1.144 15 I CB 1.677 39.627 38.000 -0.084 0.000 1.314 15 I HN 0.544 nan 8.210 nan 0.000 0.445 16 I N 5.847 126.404 120.570 -0.022 0.000 2.447 16 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 16 I C -0.430 175.727 176.117 0.067 0.000 1.023 16 I CA -0.595 60.726 61.300 0.035 0.000 1.083 16 I CB 1.532 39.576 38.000 0.074 0.000 1.245 16 I HN 0.493 nan 8.210 nan 0.000 0.434 17 R N 5.063 125.605 120.500 0.069 0.000 2.532 17 R HA 0.384 4.724 4.340 -0.000 0.000 0.297 17 R C -1.874 174.482 176.300 0.094 0.000 0.984 17 R CA -0.495 55.656 56.100 0.086 0.000 0.884 17 R CB 1.683 31.982 30.300 -0.002 0.000 1.182 17 R HN 0.571 nan 8.270 nan 0.000 0.442 18 D N 4.814 125.289 120.400 0.126 0.000 2.542 18 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 18 D C -1.245 175.135 176.300 0.134 0.000 1.222 18 D CA -0.187 53.895 54.000 0.135 0.000 0.895 18 D CB 1.280 42.156 40.800 0.126 0.000 1.207 18 D HN 0.514 nan 8.370 nan 0.000 0.558 19 C N 2.462 121.818 119.300 0.094 0.000 2.614 19 C HA 0.504 4.964 4.460 -0.000 0.000 0.320 19 C C 0.061 175.061 174.990 0.016 0.000 1.200 19 C CA -0.818 58.237 59.018 0.063 0.000 1.700 19 C CB 1.411 29.162 27.740 0.018 0.000 2.275 19 C HN 0.598 nan 8.230 nan 0.000 0.492 20 Q N 1.059 120.866 119.800 0.012 0.000 2.294 20 Q HA 0.439 4.779 4.340 -0.000 0.000 0.257 20 Q C 0.384 176.367 176.000 -0.027 0.000 0.955 20 Q CA -0.099 55.689 55.803 -0.025 0.000 0.936 20 Q CB 0.976 29.712 28.738 -0.003 0.000 1.188 20 Q HN 0.714 nan 8.270 nan 0.000 0.420 21 V N 0.145 120.028 119.914 -0.051 0.000 2.908 21 V HA 0.327 4.446 4.120 -0.000 0.000 0.240 21 V C 0.239 176.313 176.094 -0.034 0.000 1.117 21 V CA 0.440 62.717 62.300 -0.038 0.000 1.133 21 V CB 0.091 31.890 31.823 -0.039 0.000 0.857 21 V HN 0.532 nan 8.190 nan 0.000 0.478 22 D N 0.710 121.083 120.400 -0.045 0.000 2.595 22 D HA 0.636 5.276 4.640 -0.000 0.000 0.268 22 D C 1.157 177.439 176.300 -0.030 0.000 1.181 22 D CA 0.467 54.447 54.000 -0.033 0.000 1.085 22 D CB 1.156 41.934 40.800 -0.037 0.000 1.186 22 D HN 0.195 nan 8.370 nan 0.000 0.621 23 K N -0.496 119.891 120.400 -0.022 0.000 2.374 23 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 23 K C 1.298 177.886 176.600 -0.020 0.000 1.023 23 K CA 0.772 57.050 56.287 -0.014 0.000 1.103 23 K CB -0.385 32.112 32.500 -0.005 0.000 0.848 23 K HN 0.467 nan 8.250 nan 0.000 0.528 24 Q N -1.359 118.421 119.800 -0.034 0.000 2.384 24 Q HA 0.179 4.519 4.340 -0.000 0.000 0.264 24 Q C 0.133 176.084 176.000 -0.081 0.000 0.825 24 Q CA 0.039 55.818 55.803 -0.040 0.000 0.984 24 Q CB 1.064 29.787 28.738 -0.025 0.000 1.183 24 Q HN 0.182 nan 8.270 nan 0.000 0.537 25 T N 1.427 115.921 114.554 -0.099 0.000 2.888 25 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 25 T C -0.741 173.827 174.700 -0.221 0.000 1.017 25 T CA -0.650 61.350 62.100 -0.167 0.000 1.022 25 T CB 1.496 70.301 68.868 -0.106 0.000 1.013 25 T HN 0.047 nan 8.240 nan 0.000 0.465 26 R N 1.195 121.443 120.500 -0.420 0.000 2.807 26 R HA 0.557 4.897 4.340 -0.000 0.000 0.276 26 R C -0.806 175.292 176.300 -0.337 0.000 0.979 26 R CA -0.939 54.916 56.100 -0.409 0.000 0.928 26 R CB 2.252 32.226 30.300 -0.543 0.000 1.191 26 R HN 0.542 nan 8.270 nan 0.000 0.471 27 E N 2.242 122.406 120.200 -0.061 0.000 2.187 27 E HA 0.307 4.657 4.350 -0.000 0.000 0.268 27 E C -1.605 175.130 176.600 0.226 0.000 0.896 27 E CA -0.866 55.594 56.400 0.100 0.000 0.766 27 E CB 1.764 31.488 29.700 0.041 0.000 1.142 27 E HN 0.261 nan 8.360 nan 0.000 0.408 28 L N 4.875 126.305 121.223 0.345 0.000 2.333 28 L HA 0.418 4.758 4.340 -0.000 0.000 0.280 28 L C -1.629 175.408 176.870 0.277 0.000 1.004 28 L CA -0.657 54.367 54.840 0.306 0.000 0.820 28 L CB 1.725 43.959 42.059 0.291 0.000 1.247 28 L HN 0.267 nan 8.230 nan 0.000 0.416 29 V N 5.552 125.571 119.914 0.175 0.000 2.370 29 V HA 0.343 4.463 4.120 -0.000 0.000 0.283 29 V C -1.131 175.070 176.094 0.177 0.000 1.023 29 V CA -0.508 61.870 62.300 0.130 0.000 0.857 29 V CB 1.024 32.870 31.823 0.037 0.000 0.985 29 V HN 0.665 nan 8.190 nan 0.000 0.443 30 Y N 6.041 126.374 120.300 0.055 0.000 2.338 30 Y HA 0.673 5.223 4.550 -0.000 0.000 0.328 30 Y C -0.439 175.453 175.900 -0.014 0.000 0.965 30 Y CA -1.077 56.998 58.100 -0.042 0.000 1.208 30 Y CB 1.333 39.700 38.460 -0.156 0.000 1.132 30 Y HN 0.580 nan 8.280 nan 0.000 0.469 31 I N 6.548 126.940 120.570 -0.296 0.000 2.355 31 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 31 I C -0.600 175.274 176.117 -0.406 0.000 0.999 31 I CA -0.482 60.683 61.300 -0.225 0.000 1.163 31 I CB 1.165 39.086 38.000 -0.132 0.000 1.316 31 I HN 0.552 nan 8.210 nan 0.000 0.454 32 N N 5.074 123.585 118.700 -0.315 0.000 2.295 32 N HA 0.278 5.018 4.740 -0.000 0.000 0.293 32 N C 0.785 176.238 175.510 -0.095 0.000 1.040 32 N CA -0.039 52.827 53.050 -0.307 0.000 0.840 32 N CB 1.998 40.256 38.487 -0.382 0.000 1.468 32 N HN 0.549 nan 8.380 nan 0.000 0.478 33 K N 3.260 123.618 120.400 -0.071 0.000 2.184 33 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 33 K C 1.790 178.408 176.600 0.029 0.000 1.048 33 K CA 2.184 58.465 56.287 -0.011 0.000 0.931 33 K CB -1.353 31.146 32.500 -0.001 0.000 0.718 33 K HN 0.740 nan 8.250 nan 0.000 0.465 34 I N 0.316 120.912 120.570 0.043 0.000 2.315 34 I HA -0.277 3.892 4.170 -0.000 0.000 0.251 34 I C 2.509 178.683 176.117 0.095 0.000 1.125 34 I CA 1.760 63.106 61.300 0.077 0.000 1.392 34 I CB -0.325 37.734 38.000 0.098 0.000 1.065 34 I HN 0.395 nan 8.210 nan 0.000 0.424 35 M N 0.293 119.956 119.600 0.105 0.000 2.682 35 M HA 0.006 4.486 4.480 -0.000 0.000 0.235 35 M C 1.257 177.657 176.300 0.168 0.000 1.114 35 M CA 0.818 56.231 55.300 0.188 0.000 1.053 35 M CB -0.912 31.831 32.600 0.238 0.000 1.599 35 M HN 0.410 nan 8.290 nan 0.000 0.520 36 N N 1.199 119.960 118.700 0.102 0.000 2.328 36 N HA 0.441 5.181 4.740 -0.000 0.000 0.247 36 N C 0.267 175.821 175.510 0.072 0.000 1.165 36 N CA 0.507 53.601 53.050 0.074 0.000 0.873 36 N CB 0.011 38.523 38.487 0.040 0.000 1.125 36 N HN 0.464 nan 8.380 nan 0.000 0.513 37 T N -2.827 111.785 114.554 0.095 0.000 2.942 37 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 37 T C 0.910 175.669 174.700 0.099 0.000 1.044 37 T CA 0.476 62.626 62.100 0.084 0.000 1.023 37 T CB 0.491 69.409 68.868 0.083 0.000 1.123 37 T HN 0.607 nan 8.240 nan 0.000 0.512 38 Q N -0.176 119.673 119.800 0.082 0.000 2.461 38 Q HA 0.719 5.059 4.340 -0.000 0.000 0.519 38 Q C 1.860 177.918 176.000 0.096 0.000 1.052 38 Q CA 1.204 57.059 55.803 0.086 0.000 0.623 38 Q CB -1.045 27.730 28.738 0.063 0.000 4.186 38 Q HN 1.864 nan 8.270 nan 0.000 0.313 39 L N 1.359 122.628 121.223 0.076 0.000 2.984 39 L HA 0.515 4.855 4.340 -0.000 0.000 0.246 39 L C 0.998 177.904 176.870 0.060 0.000 1.268 39 L CA 0.246 55.130 54.840 0.073 0.000 1.054 39 L CB -1.022 41.075 42.059 0.063 0.000 1.393 39 L HN 0.499 nan 8.230 nan 0.000 0.532 40 T N 2.256 116.848 114.554 0.063 0.000 2.908 40 T HA 0.406 4.756 4.350 -0.000 0.000 0.301 40 T C 1.326 176.059 174.700 0.054 0.000 1.019 40 T CA 0.697 62.830 62.100 0.055 0.000 1.152 40 T CB 0.259 69.166 68.868 0.066 0.000 0.966 40 T HN 1.080 nan 8.240 nan 0.000 0.540 41 K N 4.059 124.479 120.400 0.033 0.000 2.170 41 K HA -0.017 4.303 4.320 -0.000 0.000 0.250 41 K C -1.987 174.632 176.600 0.032 0.000 1.055 41 K CA -0.457 55.841 56.287 0.019 0.000 0.774 41 K CB -1.927 30.560 32.500 -0.021 0.000 1.051 41 K HN 0.581 nan 8.250 nan 0.000 0.539 42 P HA 0.025 nan 4.420 nan 0.000 0.261 42 P C -0.700 176.695 177.300 0.158 0.000 1.158 42 P CA 0.050 63.191 63.100 0.069 0.000 0.758 42 P CB 0.281 32.008 31.700 0.045 0.000 0.763 43 V N 4.281 124.301 119.914 0.176 0.000 3.096 43 V HA 0.581 4.701 4.120 -0.000 0.000 0.319 43 V C 0.135 176.316 176.094 0.143 0.000 1.103 43 V CA -0.782 61.645 62.300 0.211 0.000 1.016 43 V CB 1.935 33.834 31.823 0.126 0.000 1.090 43 V HN 0.370 nan 8.190 nan 0.000 0.449 44 L N 2.120 123.389 121.223 0.076 0.000 2.431 44 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 44 L C -1.070 175.813 176.870 0.022 0.000 0.978 44 L CA -0.329 54.417 54.840 -0.157 0.000 0.822 44 L CB 1.988 43.595 42.059 -0.753 0.000 1.310 44 L HN 0.667 nan 8.230 nan 0.000 0.409 45 M N 4.850 124.432 119.600 -0.030 0.000 2.619 45 M HA 0.606 5.086 4.480 -0.000 0.000 0.297 45 M C -1.262 175.015 176.300 -0.037 0.000 1.229 45 M CA -0.592 54.761 55.300 0.087 0.000 0.860 45 M CB 2.687 35.405 32.600 0.196 0.000 1.741 45 M HN 0.557 nan 8.290 nan 0.000 0.462 46 M N 2.132 121.749 119.600 0.029 0.000 2.365 46 M HA 0.632 5.112 4.480 -0.000 0.000 0.287 46 M C -1.786 174.481 176.300 -0.055 0.000 1.154 46 M CA -0.279 54.916 55.300 -0.175 0.000 0.941 46 M CB 2.717 35.260 32.600 -0.094 0.000 1.704 46 M HN 0.724 nan 8.290 nan 0.000 0.479 47 F N -0.691 119.085 119.950 -0.290 0.000 2.789 47 F HA 0.697 5.224 4.527 -0.000 0.000 0.319 47 F C -1.096 174.529 175.800 -0.291 0.000 1.168 47 F CA -1.216 56.592 58.000 -0.320 0.000 0.934 47 F CB 1.105 39.789 39.000 -0.527 0.000 1.375 47 F HN 0.302 nan 8.300 nan 0.000 0.480 48 N N 0.905 119.560 118.700 -0.074 0.000 2.405 48 N HA 0.718 5.458 4.740 -0.000 0.000 0.299 48 N C -1.222 174.180 175.510 -0.181 0.000 1.075 48 N CA -0.390 52.576 53.050 -0.140 0.000 0.884 48 N CB 2.246 40.662 38.487 -0.119 0.000 1.194 48 N HN 0.669 nan 8.380 nan 0.000 0.491 49 I N -1.092 119.348 120.570 -0.216 0.000 2.689 49 I HA 0.312 4.482 4.170 -0.000 0.000 0.299 49 I C 1.198 177.203 176.117 -0.186 0.000 1.059 49 I CA -0.906 60.180 61.300 -0.357 0.000 1.055 49 I CB 1.944 39.586 38.000 -0.597 0.000 1.243 49 I HN 0.397 nan 8.210 nan 0.000 0.425 50 S N 1.531 117.140 115.700 -0.152 0.000 2.603 50 S HA 0.406 4.876 4.470 -0.000 0.000 0.229 50 S C 0.615 175.325 174.600 0.183 0.000 0.972 50 S CA 0.246 58.478 58.200 0.052 0.000 0.935 50 S CB -0.627 62.637 63.200 0.105 0.000 0.769 50 S HN 1.119 nan 8.310 nan 0.000 0.536 51 G N 0.357 109.211 108.800 0.089 0.000 2.550 51 G HA2 0.541 4.500 3.960 -0.000 0.000 0.293 51 G HA3 0.541 4.500 3.960 -0.000 0.000 0.293 51 G C -3.678 170.990 174.900 -0.386 0.000 1.402 51 G CA -1.321 43.751 45.100 -0.047 0.000 0.784 51 G HN 0.023 nan 8.290 nan 0.000 0.482 52 P HA 0.366 nan 4.420 nan 0.000 0.271 52 P C -0.297 176.960 177.300 -0.073 0.000 1.216 52 P CA -0.156 62.658 63.100 -0.477 0.000 0.776 52 P CB 0.856 32.358 31.700 -0.331 0.000 0.881 53 I N 3.826 124.373 120.570 -0.038 0.000 2.342 53 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 53 I C 1.674 177.902 176.117 0.184 0.000 1.010 53 I CA -0.276 61.040 61.300 0.027 0.000 1.308 53 I CB 1.215 39.085 38.000 -0.216 0.000 1.400 53 I HN 0.348 nan 8.210 nan 0.000 0.488 54 R N 3.199 123.832 120.500 0.222 0.000 2.087 54 R HA 0.118 4.458 4.340 -0.000 0.000 0.216 54 R C 0.218 176.838 176.300 0.533 0.000 1.114 54 R CA 0.615 56.909 56.100 0.323 0.000 1.002 54 R CB 0.082 30.490 30.300 0.180 0.000 0.903 54 R HN 0.733 nan 8.270 nan 0.000 0.445 55 S N -0.660 115.244 115.700 0.339 0.000 2.556 55 S HA 0.464 4.934 4.470 -0.000 0.000 0.271 55 S C -0.699 173.948 174.600 0.078 0.000 1.135 55 S CA -0.945 57.475 58.200 0.366 0.000 0.858 55 S CB 2.705 66.044 63.200 0.233 0.000 1.114 55 S HN -0.113 nan 8.310 nan 0.000 0.468 56 V N 2.739 122.719 119.914 0.109 0.000 2.289 56 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 56 V C 0.397 176.483 176.094 -0.013 0.000 1.026 56 V CA -0.329 61.894 62.300 -0.129 0.000 0.807 56 V CB 0.428 32.223 31.823 -0.045 0.000 1.044 56 V HN 1.081 nan 8.190 nan 0.000 0.443 57 T N 2.752 117.251 114.554 -0.092 0.000 2.889 57 T HA 0.374 4.724 4.350 -0.000 0.000 0.340 57 T C 0.559 175.213 174.700 -0.077 0.000 1.145 57 T CA -0.384 61.700 62.100 -0.028 0.000 0.986 57 T CB 0.482 69.329 68.868 -0.036 0.000 1.461 57 T HN 0.595 nan 8.240 nan 0.000 0.541 58 R N 0.235 120.709 120.500 -0.045 0.000 2.994 58 R HA 0.154 4.493 4.340 -0.000 0.000 0.219 58 R C -0.420 175.850 176.300 -0.050 0.000 1.645 58 R CA -0.281 55.786 56.100 -0.054 0.000 1.362 58 R CB 0.073 30.385 30.300 0.019 0.000 1.572 58 R HN 0.456 nan 8.270 nan 0.000 0.659 59 K N 0.541 120.904 120.400 -0.060 0.000 2.168 59 K HA -0.022 4.298 4.320 -0.000 0.000 0.244 59 K C 0.264 176.831 176.600 -0.054 0.000 1.065 59 K CA -0.181 56.075 56.287 -0.051 0.000 0.808 59 K CB 0.200 32.669 32.500 -0.050 0.000 1.080 59 K HN 0.292 nan 8.250 nan 0.000 0.526 60 N N 1.895 120.566 118.700 -0.048 0.000 2.520 60 N HA -0.056 4.684 4.740 -0.000 0.000 0.273 60 N C 0.350 175.829 175.510 -0.052 0.000 1.155 60 N CA 0.137 53.158 53.050 -0.049 0.000 0.967 60 N CB 0.514 38.977 38.487 -0.039 0.000 1.092 60 N HN 0.382 nan 8.380 nan 0.000 0.457 61 N N 2.157 120.822 118.700 -0.058 0.000 2.760 61 N HA -0.162 4.578 4.740 -0.000 0.000 0.200 61 N C 0.401 175.886 175.510 -0.043 0.000 1.306 61 N CA 0.521 53.538 53.050 -0.054 0.000 0.957 61 N CB -0.045 38.408 38.487 -0.057 0.000 1.041 61 N HN 0.570 nan 8.380 nan 0.000 0.448 62 N N -0.462 118.213 118.700 -0.041 0.000 2.499 62 N HA 0.027 4.766 4.740 -0.000 0.000 0.182 62 N C 1.319 176.807 175.510 -0.038 0.000 1.034 62 N CA -0.095 52.934 53.050 -0.036 0.000 0.882 62 N CB -0.082 38.384 38.487 -0.034 0.000 1.125 62 N HN -0.008 nan 8.380 nan 0.000 0.436 63 L N 1.588 122.787 121.223 -0.041 0.000 2.447 63 L HA -0.029 4.311 4.340 -0.000 0.000 0.225 63 L C 2.317 179.161 176.870 -0.044 0.000 1.148 63 L CA 1.382 56.196 54.840 -0.044 0.000 0.808 63 L CB -1.083 40.949 42.059 -0.046 0.000 0.928 63 L HN 0.188 nan 8.230 nan 0.000 0.448 64 R N -0.264 120.210 120.500 -0.043 0.000 2.147 64 R HA -0.196 4.144 4.340 -0.000 0.000 0.225 64 R C 1.887 178.162 176.300 -0.042 0.000 1.120 64 R CA 2.139 58.212 56.100 -0.045 0.000 0.891 64 R CB -1.861 28.413 30.300 -0.043 0.000 0.822 64 R HN 0.495 nan 8.270 nan 0.000 0.433 65 D N -0.221 120.156 120.400 -0.037 0.000 2.350 65 D HA -0.003 4.636 4.640 -0.000 0.000 0.216 65 D C 2.241 178.525 176.300 -0.028 0.000 0.968 65 D CA 1.475 55.456 54.000 -0.033 0.000 0.894 65 D CB -0.265 40.517 40.800 -0.030 0.000 0.909 65 D HN 0.638 nan 8.370 nan 0.000 0.520 66 R N 0.564 121.045 120.500 -0.032 0.000 2.119 66 R HA 0.084 4.424 4.340 -0.000 0.000 0.222 66 R C 2.201 178.481 176.300 -0.032 0.000 1.088 66 R CA 0.726 56.807 56.100 -0.032 0.000 0.984 66 R CB -1.189 29.087 30.300 -0.040 0.000 0.884 66 R HN 0.284 nan 8.270 nan 0.000 0.447 67 I N 0.255 120.803 120.570 -0.037 0.000 2.339 67 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 67 I C 2.648 178.775 176.117 0.018 0.000 1.096 67 I CA 1.388 62.668 61.300 -0.033 0.000 1.408 67 I CB -0.215 37.761 38.000 -0.040 0.000 1.092 67 I HN 0.309 nan 8.210 nan 0.000 0.423 68 K N 1.800 122.199 120.400 -0.000 0.000 2.059 68 K HA -0.287 4.032 4.320 -0.000 0.000 0.212 68 K C 2.319 178.935 176.600 0.026 0.000 1.050 68 K CA 2.382 58.669 56.287 -0.000 0.000 0.927 68 K CB -0.357 32.121 32.500 -0.036 0.000 0.714 68 K HN 0.382 nan 8.250 nan 0.000 0.447 69 S N 0.587 116.300 115.700 0.021 0.000 2.402 69 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 69 S C 2.128 176.781 174.600 0.088 0.000 1.030 69 S CA 2.586 60.806 58.200 0.032 0.000 1.003 69 S CB -0.936 62.273 63.200 0.015 0.000 0.813 69 S HN 0.561 nan 8.310 nan 0.000 0.477 70 K N 0.975 121.465 120.400 0.150 0.000 2.052 70 K HA -0.130 4.190 4.320 -0.000 0.000 0.215 70 K C 0.245 177.050 176.600 0.342 0.000 1.053 70 K CA 2.264 58.734 56.287 0.305 0.000 0.934 70 K CB -2.163 30.644 32.500 0.512 0.000 0.717 70 K HN 0.606 nan 8.250 nan 0.000 0.450 71 P HA 0.079 nan 4.420 nan 0.000 0.229 71 P C 0.450 177.879 177.300 0.214 0.000 1.160 71 P CA 0.407 63.710 63.100 0.338 0.000 0.855 71 P CB 0.509 32.468 31.700 0.432 0.000 0.898 72 D N 0.284 120.744 120.400 0.100 0.000 2.170 72 D HA -0.232 4.407 4.640 -0.000 0.000 0.193 72 D C 2.063 178.397 176.300 0.055 0.000 1.004 72 D CA 2.137 56.162 54.000 0.043 0.000 0.860 72 D CB -0.314 40.478 40.800 -0.013 0.000 0.931 72 D HN 0.261 nan 8.370 nan 0.000 0.448 73 E N 1.005 121.223 120.200 0.031 0.000 2.072 73 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 73 E C 1.946 178.485 176.600 -0.103 0.000 0.985 73 E CA 0.885 57.268 56.400 -0.028 0.000 0.801 73 E CB -0.710 28.974 29.700 -0.027 0.000 0.750 73 E HN 0.124 nan 8.360 nan 0.000 0.452 74 Q N -1.972 117.731 119.800 -0.162 0.000 2.482 74 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 74 Q C 1.028 176.785 176.000 -0.406 0.000 0.961 74 Q CA 0.417 55.976 55.803 -0.407 0.000 0.945 74 Q CB -0.030 28.152 28.738 -0.926 0.000 1.012 74 Q HN 0.669 nan 8.270 nan 0.000 0.515 75 F N -0.913 118.899 119.950 -0.229 0.000 2.592 75 F HA 0.065 4.592 4.527 -0.000 0.000 0.280 75 F C 1.833 177.521 175.800 -0.185 0.000 1.083 75 F CA -0.064 57.808 58.000 -0.214 0.000 1.365 75 F CB 0.419 39.334 39.000 -0.142 0.000 1.100 75 F HN -0.040 nan 8.300 nan 0.000 0.633 76 D N 0.506 120.921 120.400 0.025 0.000 2.315 76 D HA -0.178 4.462 4.640 -0.000 0.000 0.211 76 D C 1.694 177.931 176.300 -0.104 0.000 0.977 76 D CA 1.186 55.165 54.000 -0.034 0.000 0.894 76 D CB 0.000 40.776 40.800 -0.039 0.000 0.910 76 D HN 0.419 nan 8.370 nan 0.000 0.490 77 Q N -0.744 118.964 119.800 -0.154 0.000 2.331 77 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 77 Q C 2.291 178.166 176.000 -0.209 0.000 0.944 77 Q CA 0.129 55.822 55.803 -0.182 0.000 0.892 77 Q CB 0.407 29.022 28.738 -0.205 0.000 0.983 77 Q HN 0.304 nan 8.270 nan 0.000 0.482 78 L N 0.634 121.706 121.223 -0.253 0.000 2.109 78 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 78 L C 1.109 177.877 176.870 -0.169 0.000 1.086 78 L CA 0.671 55.331 54.840 -0.299 0.000 0.760 78 L CB -0.175 41.589 42.059 -0.493 0.000 0.910 78 L HN 0.256 nan 8.230 nan 0.000 0.437 79 E N 0.556 120.685 120.200 -0.119 0.000 2.973 79 E HA -0.005 4.345 4.350 -0.000 0.000 0.279 79 E C 0.118 176.626 176.600 -0.152 0.000 1.473 79 E CA 0.040 56.383 56.400 -0.093 0.000 1.251 79 E CB 0.284 29.938 29.700 -0.077 0.000 1.063 79 E HN -0.020 nan 8.360 nan 0.000 0.685 80 K N 1.100 121.377 120.400 -0.205 0.000 2.911 80 K HA 0.036 4.356 4.320 -0.000 0.000 0.239 80 K C -1.723 174.538 176.600 -0.565 0.000 1.371 80 K CA -0.100 55.980 56.287 -0.345 0.000 0.872 80 K CB 0.426 32.836 32.500 -0.151 0.000 1.322 80 K HN 0.407 nan 8.250 nan 0.000 0.527 81 D N 1.032 121.033 120.400 -0.664 0.000 2.283 81 D HA 0.310 4.950 4.640 -0.000 0.000 0.248 81 D C -0.721 174.799 176.300 -1.301 0.000 1.072 81 D CA 0.370 53.940 54.000 -0.715 0.000 0.929 81 D CB 0.733 41.360 40.800 -0.288 0.000 1.182 81 D HN 0.211 nan 8.370 nan 0.000 0.433 92 S N -1.117 114.657 115.700 0.123 0.000 2.811 92 S HA 0.840 5.310 4.470 -0.000 0.000 0.311 92 S C -0.485 174.197 174.600 0.136 0.000 1.152 92 S CA -0.483 57.783 58.200 0.110 0.000 0.864 92 S CB 1.659 64.924 63.200 0.107 0.000 1.226 92 S HN 0.452 nan 8.310 nan 0.000 0.541 93 I N 1.790 122.448 120.570 0.147 0.000 2.557 93 I HA 0.257 4.427 4.170 -0.000 0.000 0.277 93 I C -0.276 175.987 176.117 0.244 0.000 1.106 93 I CA -0.291 61.106 61.300 0.161 0.000 1.180 93 I CB 0.531 38.629 38.000 0.163 0.000 1.392 93 I HN 0.254 nan 8.210 nan 0.000 0.506 94 K N 4.704 125.255 120.400 0.252 0.000 2.419 94 K HA 0.108 4.428 4.320 -0.000 0.000 0.282 94 K C -0.953 175.912 176.600 0.441 0.000 1.056 94 K CA 0.346 56.834 56.287 0.335 0.000 1.035 94 K CB 0.356 33.165 32.500 0.516 0.000 0.921 94 K HN 0.304 nan 8.250 nan 0.000 0.472 95 Y N 2.367 122.738 120.300 0.118 0.000 2.361 95 Y HA 0.258 4.808 4.550 -0.000 0.000 0.332 95 Y C -0.271 175.658 175.900 0.049 0.000 1.101 95 Y CA -0.449 57.762 58.100 0.185 0.000 1.137 95 Y CB 0.921 39.399 38.460 0.029 0.000 1.207 95 Y HN 0.335 nan 8.280 nan 0.000 0.463 96 F N 2.274 122.379 119.950 0.258 0.000 2.810 96 F HA 0.508 5.034 4.527 -0.000 0.000 0.373 96 F C 0.091 175.986 175.800 0.158 0.000 1.174 96 F CA -1.049 57.072 58.000 0.200 0.000 1.141 96 F CB 0.407 39.545 39.000 0.230 0.000 1.420 96 F HN 0.383 nan 8.300 nan 0.000 0.518 97 K N -0.171 120.330 120.400 0.169 0.000 2.166 97 K HA 0.955 5.275 4.320 -0.000 0.000 0.245 97 K C -0.541 175.962 176.600 -0.161 0.000 0.967 97 K CA 0.117 56.405 56.287 0.002 0.000 0.863 97 K CB 0.784 33.307 32.500 0.038 0.000 1.107 97 K HN 0.737 nan 8.250 nan 0.000 0.436 98 D N -0.991 119.182 120.400 -0.380 0.000 3.009 98 D HA 0.589 5.229 4.640 -0.000 0.000 0.318 98 D C 1.187 177.357 176.300 -0.215 0.000 1.273 98 D CA 0.788 54.598 54.000 -0.317 0.000 1.001 98 D CB -0.293 40.244 40.800 -0.438 0.000 1.411 98 D HN 0.853 nan 8.370 nan 0.000 0.577 99 E N -2.317 117.822 120.200 -0.101 0.000 2.021 99 E HA -0.063 4.287 4.350 -0.000 0.000 0.200 99 E C 1.940 178.568 176.600 0.046 0.000 1.015 99 E CA 3.694 60.091 56.400 -0.004 0.000 0.824 99 E CB -1.580 28.146 29.700 0.044 0.000 0.762 99 E HN 1.655 nan 8.360 nan 0.000 0.454 100 H N -1.962 117.198 119.070 0.149 0.000 2.755 100 H HA 0.558 5.114 4.556 -0.000 0.000 0.273 100 H C 0.486 175.999 175.328 0.308 0.000 1.055 100 H CA 0.435 56.643 56.048 0.266 0.000 1.191 100 H CB -0.076 29.929 29.762 0.405 0.000 1.536 100 H HN 0.733 nan 8.280 nan 0.000 0.529 101 Y N -1.923 118.478 120.300 0.170 0.000 2.609 101 Y HA 0.728 5.278 4.550 -0.000 0.000 0.342 101 Y C -0.973 174.991 175.900 0.105 0.000 1.058 101 Y CA -2.020 56.107 58.100 0.046 0.000 1.055 101 Y CB 1.313 39.746 38.460 -0.045 0.000 1.292 101 Y HN 0.019 nan 8.280 nan 0.000 0.476 102 S N 1.302 117.175 115.700 0.289 0.000 2.547 102 S HA 0.785 5.255 4.470 -0.000 0.000 0.281 102 S C -1.496 173.277 174.600 0.288 0.000 1.118 102 S CA -0.751 57.627 58.200 0.296 0.000 0.947 102 S CB 1.815 65.261 63.200 0.411 0.000 1.053 102 S HN 0.651 nan 8.310 nan 0.000 0.482 103 V N 1.761 121.900 119.914 0.375 0.000 2.876 103 V HA 0.736 4.855 4.120 -0.000 0.000 0.312 103 V C -0.425 175.807 176.094 0.229 0.000 1.085 103 V CA -0.615 61.801 62.300 0.194 0.000 0.945 103 V CB 2.323 34.283 31.823 0.229 0.000 1.017 103 V HN 0.861 nan 8.190 nan 0.000 0.428 104 S N 1.178 116.877 115.700 -0.002 0.000 2.542 104 S HA 0.605 5.075 4.470 -0.000 0.000 0.293 104 S C -1.075 173.444 174.600 -0.135 0.000 1.089 104 S CA -0.501 57.631 58.200 -0.112 0.000 0.961 104 S CB 1.824 64.906 63.200 -0.198 0.000 1.062 104 S HN 0.922 nan 8.310 nan 0.000 0.483 105 C N 5.003 124.278 119.300 -0.043 0.000 2.455 105 C HA 0.683 5.143 4.460 -0.000 0.000 0.321 105 C C -0.756 174.299 174.990 0.107 0.000 1.102 105 C CA -0.359 58.656 59.018 -0.004 0.000 1.413 105 C CB -0.463 27.285 27.740 0.014 0.000 1.952 105 C HN 0.909 nan 8.230 nan 0.000 0.428 106 Q N 3.877 123.710 119.800 0.056 0.000 2.873 106 Q HA 0.576 4.916 4.340 -0.000 0.000 0.297 106 Q C -1.183 174.761 176.000 -0.094 0.000 1.064 106 Q CA -0.611 55.213 55.803 0.036 0.000 0.816 106 Q CB 0.695 29.411 28.738 -0.037 0.000 1.481 106 Q HN 0.652 nan 8.270 nan 0.000 0.488 107 N N -0.441 118.128 118.700 -0.219 0.000 2.515 107 N HA 0.386 5.126 4.740 -0.000 0.000 0.279 107 N C 1.092 176.493 175.510 -0.181 0.000 1.164 107 N CA 0.393 53.219 53.050 -0.373 0.000 0.982 107 N CB 0.818 39.099 38.487 -0.344 0.000 1.170 107 N HN 0.827 nan 8.380 nan 0.000 0.474 108 G N 0.039 108.746 108.800 -0.154 0.000 2.446 108 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 108 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 108 G C 1.510 176.385 174.900 -0.042 0.000 1.168 108 G CA 1.402 46.463 45.100 -0.065 0.000 0.771 108 G HN 0.609 nan 8.290 nan 0.000 0.551 109 S N -0.018 115.641 115.700 -0.067 0.000 2.399 109 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 109 S C 2.290 176.875 174.600 -0.026 0.000 1.022 109 S CA 1.593 59.767 58.200 -0.043 0.000 0.983 109 S CB -0.314 62.852 63.200 -0.058 0.000 0.803 109 S HN 0.117 nan 8.310 nan 0.000 0.480 110 V N 1.435 121.322 119.914 -0.045 0.000 2.346 110 V HA -0.006 4.113 4.120 -0.000 0.000 0.244 110 V C 2.483 178.577 176.094 0.001 0.000 1.037 110 V CA 1.533 63.819 62.300 -0.023 0.000 1.029 110 V CB -0.797 31.004 31.823 -0.037 0.000 0.663 110 V HN 0.518 nan 8.190 nan 0.000 0.454 111 L N 1.300 122.517 121.223 -0.010 0.000 2.083 111 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 111 L C 2.561 179.518 176.870 0.145 0.000 1.083 111 L CA 2.805 57.652 54.840 0.013 0.000 0.752 111 L CB -1.031 41.014 42.059 -0.024 0.000 0.899 111 L HN 0.328 nan 8.230 nan 0.000 0.433 112 K N -0.912 119.565 120.400 0.128 0.000 1.978 112 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 112 K C 2.382 179.059 176.600 0.128 0.000 1.049 112 K CA 1.903 58.275 56.287 0.143 0.000 0.939 112 K CB -1.734 30.799 32.500 0.055 0.000 0.721 112 K HN 0.491 nan 8.250 nan 0.000 0.441 113 S N 0.009 115.752 115.700 0.072 0.000 2.380 113 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 113 S C 1.771 176.416 174.600 0.075 0.000 1.043 113 S CA 2.359 60.593 58.200 0.056 0.000 1.038 113 S CB -0.137 63.081 63.200 0.030 0.000 0.872 113 S HN 0.569 nan 8.310 nan 0.000 0.456 114 K N -0.617 119.832 120.400 0.082 0.000 2.438 114 K HA 0.386 4.705 4.320 -0.000 0.000 0.205 114 K C 0.837 177.499 176.600 0.104 0.000 1.033 114 K CA -0.251 56.082 56.287 0.077 0.000 1.089 114 K CB -0.291 32.234 32.500 0.042 0.000 0.857 114 K HN 0.355 nan 8.250 nan 0.000 0.522 115 F N 1.194 121.147 119.950 0.004 0.000 2.094 115 F HA -0.437 4.090 4.527 0.000 0.000 0.296 115 F C 1.767 177.575 175.800 0.014 0.000 1.070 115 F CA 2.211 60.213 58.000 0.002 0.000 1.255 115 F CB 0.022 39.024 39.000 0.003 0.000 1.000 115 F HN 0.167 nan 8.300 nan 0.000 0.490 116 A N -0.441 122.567 122.820 0.313 0.000 1.874 116 A HA -0.046 4.273 4.320 -0.000 0.000 0.214 116 A C 2.260 179.904 177.584 0.101 0.000 1.189 116 A CA 2.123 54.302 52.037 0.237 0.000 0.615 116 A CB -1.288 17.837 19.000 0.209 0.000 0.830 116 A HN 0.413 nan 8.150 nan 0.000 0.443 117 K N 0.337 120.780 120.400 0.073 0.000 2.057 117 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 117 K C 1.853 178.467 176.600 0.024 0.000 1.049 117 K CA 1.549 57.864 56.287 0.047 0.000 0.931 117 K CB -1.172 31.353 32.500 0.042 0.000 0.714 117 K HN 0.539 nan 8.250 nan 0.000 0.440 118 I N 0.318 120.881 120.570 -0.012 0.000 2.087 118 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 118 I C 2.371 178.476 176.117 -0.019 0.000 1.054 118 I CA 1.415 62.684 61.300 -0.051 0.000 1.311 118 I CB -0.325 37.593 38.000 -0.136 0.000 1.024 118 I HN 0.190 nan 8.210 nan 0.000 0.402 119 L N 1.074 122.275 121.223 -0.038 0.000 2.191 119 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 119 L C 2.853 179.819 176.870 0.161 0.000 1.103 119 L CA 2.267 57.139 54.840 0.054 0.000 0.769 119 L CB -1.569 40.430 42.059 -0.100 0.000 0.908 119 L HN 0.257 nan 8.230 nan 0.000 0.438 120 K N -0.331 120.131 120.400 0.103 0.000 2.103 120 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 120 K C 2.345 178.990 176.600 0.076 0.000 1.052 120 K CA 1.418 57.763 56.287 0.096 0.000 0.945 120 K CB -1.302 31.238 32.500 0.068 0.000 0.722 120 K HN 0.568 nan 8.250 nan 0.000 0.443 121 S N -0.121 115.606 115.700 0.044 0.000 2.447 121 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 121 S C 1.696 176.315 174.600 0.032 0.000 1.006 121 S CA 1.272 59.479 58.200 0.011 0.000 0.957 121 S CB -0.521 62.690 63.200 0.018 0.000 0.773 121 S HN 0.772 nan 8.310 nan 0.000 0.507 122 H N 1.287 120.433 119.070 0.126 0.000 2.533 122 H HA 0.296 4.851 4.556 -0.000 0.000 0.271 122 H C 1.072 176.467 175.328 0.112 0.000 1.000 122 H CA 0.585 56.702 56.048 0.115 0.000 1.149 122 H CB -0.417 29.370 29.762 0.041 0.000 1.375 122 H HN 0.692 nan 8.280 nan 0.000 0.582 123 D N -0.959 119.552 120.400 0.184 0.000 2.870 123 D HA -0.297 4.343 4.640 -0.000 0.000 0.228 123 D C 0.494 176.871 176.300 0.128 0.000 1.147 123 D CA 1.109 55.182 54.000 0.121 0.000 0.757 123 D CB -2.600 38.257 40.800 0.095 0.000 1.091 123 D HN 0.541 nan 8.370 nan 0.000 0.429 124 Y N -0.401 119.925 120.300 0.043 0.000 2.201 124 Y HA 0.343 4.892 4.550 -0.000 0.000 0.274 124 Y C 2.881 178.786 175.900 0.007 0.000 1.085 124 Y CA 3.164 61.265 58.100 0.001 0.000 1.079 124 Y CB -0.307 38.125 38.460 -0.046 0.000 1.017 124 Y HN 1.299 nan 8.280 nan 0.000 0.480 125 T N 0.434 115.053 114.554 0.108 0.000 3.795 125 T HA -0.226 4.124 4.350 -0.000 0.000 0.370 125 T C 0.107 174.776 174.700 -0.052 0.000 0.761 125 T CA 1.260 63.381 62.100 0.035 0.000 1.923 125 T CB -2.557 66.324 68.868 0.022 0.000 1.795 125 T HN 0.727 nan 8.240 nan 0.000 0.762 126 D N -0.445 119.903 120.400 -0.088 0.000 2.359 126 D HA 0.887 5.527 4.640 -0.000 0.000 0.284 126 D C 1.577 177.888 176.300 0.018 0.000 1.176 126 D CA 2.409 56.351 54.000 -0.097 0.000 1.011 126 D CB -0.312 40.396 40.800 -0.152 0.000 1.010 126 D HN 1.533 nan 8.370 nan 0.000 0.333 127 K N -2.962 117.474 120.400 0.060 0.000 3.061 127 K HA 0.523 4.843 4.320 -0.000 0.000 0.274 127 K C 2.409 179.068 176.600 0.099 0.000 2.613 127 K CA 1.603 57.934 56.287 0.073 0.000 1.510 127 K CB -1.152 31.374 32.500 0.044 0.000 2.856 127 K HN 0.808 nan 8.250 nan 0.000 0.406 128 K N 1.170 121.622 120.400 0.087 0.000 2.032 128 K HA 0.075 4.395 4.320 -0.000 0.000 0.209 128 K C 2.798 179.489 176.600 0.153 0.000 1.048 128 K CA 2.960 59.304 56.287 0.095 0.000 0.927 128 K CB -1.644 30.901 32.500 0.076 0.000 0.712 128 K HN 1.164 nan 8.250 nan 0.000 0.441 129 S N 1.463 117.287 115.700 0.207 0.000 2.365 129 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 129 S C 2.222 177.083 174.600 0.435 0.000 1.037 129 S CA 1.897 60.324 58.200 0.378 0.000 1.060 129 S CB -0.519 62.944 63.200 0.438 0.000 0.974 129 S HN 0.482 nan 8.310 nan 0.000 0.427 130 I N 1.805 122.588 120.570 0.354 0.000 2.381 130 I HA -0.247 3.923 4.170 -0.000 0.000 0.255 130 I C 3.015 179.277 176.117 0.241 0.000 1.140 130 I CA 1.547 63.054 61.300 0.346 0.000 1.404 130 I CB -0.799 37.380 38.000 0.298 0.000 1.075 130 I HN 0.653 nan 8.210 nan 0.000 0.433 131 E N 1.139 121.445 120.200 0.177 0.000 2.076 131 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 131 E C 2.325 178.972 176.600 0.078 0.000 0.979 131 E CA 1.107 57.560 56.400 0.088 0.000 0.807 131 E CB -0.678 29.066 29.700 0.073 0.000 0.761 131 E HN 0.574 nan 8.360 nan 0.000 0.454 132 A N -0.081 122.825 122.820 0.144 0.000 1.845 132 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 132 A C 2.332 179.967 177.584 0.086 0.000 1.195 132 A CA 1.732 53.829 52.037 0.100 0.000 0.616 132 A CB -0.873 18.198 19.000 0.117 0.000 0.832 132 A HN 0.548 nan 8.150 nan 0.000 0.443 133 Y N -0.271 120.067 120.300 0.062 0.000 2.145 133 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 133 Y C 2.487 178.326 175.900 -0.102 0.000 1.145 133 Y CA 1.741 59.882 58.100 0.068 0.000 1.148 133 Y CB -0.553 38.025 38.460 0.196 0.000 0.981 133 Y HN 0.550 nan 8.280 nan 0.000 0.507 134 E N 0.609 120.736 120.200 -0.120 0.000 2.097 134 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 134 E C 2.430 178.834 176.600 -0.328 0.000 1.000 134 E CA 2.232 58.215 56.400 -0.695 0.000 0.804 134 E CB -0.037 29.305 29.700 -0.596 0.000 0.740 134 E HN 0.449 nan 8.360 nan 0.000 0.454 135 K N -0.526 119.788 120.400 -0.142 0.000 2.021 135 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 135 K C 2.384 178.947 176.600 -0.062 0.000 1.047 135 K CA 1.654 57.887 56.287 -0.090 0.000 0.943 135 K CB -1.654 30.817 32.500 -0.047 0.000 0.725 135 K HN 0.439 nan 8.250 nan 0.000 0.439 136 Y N -0.950 119.323 120.300 -0.046 0.000 2.269 136 Y HA 0.121 4.670 4.550 -0.000 0.000 0.294 136 Y C 2.877 178.772 175.900 -0.008 0.000 1.120 136 Y CA 1.482 59.565 58.100 -0.028 0.000 1.159 136 Y CB -1.015 37.418 38.460 -0.045 0.000 1.024 136 Y HN 0.543 nan 8.280 nan 0.000 0.532 137 C N -1.085 118.217 119.300 0.003 0.000 2.541 137 C HA 0.130 4.590 4.460 -0.000 0.000 0.284 137 C C 2.681 177.709 174.990 0.063 0.000 1.341 137 C CA 0.626 59.675 59.018 0.052 0.000 1.732 137 C CB -1.003 26.800 27.740 0.105 0.000 2.126 137 C HN 0.737 nan 8.230 nan 0.000 0.505 138 L N 2.432 123.688 121.223 0.055 0.000 2.089 138 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 138 L C -0.954 175.927 176.870 0.017 0.000 1.079 138 L CA 2.471 57.345 54.840 0.056 0.000 0.758 138 L CB -1.606 40.410 42.059 -0.072 0.000 0.891 138 L HN 0.207 nan 8.230 nan 0.000 0.433 139 P HA -0.151 nan 4.420 nan 0.000 0.218 139 P C 1.359 178.667 177.300 0.013 0.000 1.149 139 P CA 1.174 64.270 63.100 -0.006 0.000 0.817 139 P CB -0.017 31.675 31.700 -0.015 0.000 0.785 140 K N -0.435 119.978 120.400 0.022 0.000 2.432 140 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 140 K C 0.935 177.560 176.600 0.042 0.000 1.038 140 K CA 0.661 56.964 56.287 0.026 0.000 0.986 140 K CB -0.295 32.217 32.500 0.020 0.000 0.782 140 K HN 0.223 nan 8.250 nan 0.000 0.485 141 L N -1.963 119.289 121.223 0.048 0.000 3.168 141 L HA 0.459 4.799 4.340 -0.000 0.000 0.277 141 L C -0.614 176.291 176.870 0.058 0.000 1.308 141 L CA -0.642 54.230 54.840 0.053 0.000 0.976 141 L CB 1.127 43.208 42.059 0.036 0.000 1.383 141 L HN -0.387 nan 8.230 nan 0.000 0.572 142 V N -0.299 119.647 119.914 0.053 0.000 2.711 142 V HA 0.831 4.951 4.120 -0.000 0.000 0.304 142 V C -0.279 175.832 176.094 0.028 0.000 1.097 142 V CA 0.370 62.691 62.300 0.035 0.000 0.906 142 V CB 1.554 33.389 31.823 0.019 0.000 1.015 142 V HN 0.539 nan 8.190 nan 0.000 0.427 143 D N 2.504 122.909 120.400 0.007 0.000 2.801 143 D HA 0.813 5.452 4.640 -0.000 0.000 0.277 143 D C 0.503 176.772 176.300 -0.052 0.000 1.125 143 D CA 0.655 54.649 54.000 -0.010 0.000 1.102 143 D CB 1.297 42.108 40.800 0.018 0.000 1.400 143 D HN 0.697 nan 8.370 nan 0.000 0.601 144 E N -1.977 118.191 120.200 -0.053 0.000 2.048 144 E HA 0.272 4.622 4.350 -0.000 0.000 0.193 144 E C 2.641 179.181 176.600 -0.099 0.000 0.956 144 E CA 2.491 58.854 56.400 -0.061 0.000 0.846 144 E CB -1.496 28.181 29.700 -0.038 0.000 0.827 144 E HN 1.124 nan 8.360 nan 0.000 0.466 145 R N 0.113 120.554 120.500 -0.099 0.000 2.270 145 R HA -0.155 4.185 4.340 -0.000 0.000 0.260 145 R C 1.630 177.812 176.300 -0.197 0.000 1.127 145 R CA 4.155 60.179 56.100 -0.126 0.000 0.969 145 R CB -2.236 27.996 30.300 -0.113 0.000 0.918 145 R HN 1.506 nan 8.270 nan 0.000 0.455 146 N N -2.120 116.386 118.700 -0.323 0.000 3.522 146 N HA 0.480 5.220 4.740 -0.000 0.000 0.328 146 N C -1.609 173.692 175.510 -0.348 0.000 1.623 146 N CA 0.127 52.960 53.050 -0.361 0.000 0.812 146 N CB 0.810 38.993 38.487 -0.506 0.000 2.008 146 N HN 0.301 nan 8.380 nan 0.000 0.601 147 D N 0.084 120.294 120.400 -0.317 0.000 2.441 147 D HA 0.335 4.975 4.640 -0.000 0.000 0.287 147 D C -1.228 174.946 176.300 -0.211 0.000 1.198 147 D CA -0.072 53.784 54.000 -0.240 0.000 0.894 147 D CB -0.598 40.079 40.800 -0.206 0.000 1.070 147 D HN 0.516 nan 8.370 nan 0.000 0.499 148 Y N 0.943 121.190 120.300 -0.088 0.000 2.578 148 Y HA -0.008 4.542 4.550 -0.000 0.000 0.339 148 Y C 0.757 176.590 175.900 -0.112 0.000 1.231 148 Y CA -0.362 57.719 58.100 -0.033 0.000 1.461 148 Y CB 0.583 39.040 38.460 -0.005 0.000 1.323 148 Y HN 0.218 nan 8.280 nan 0.000 0.590 149 Y N 0.983 121.348 120.300 0.108 0.000 2.326 149 Y HA 0.296 4.846 4.550 -0.000 0.000 0.333 149 Y C 0.088 175.920 175.900 -0.113 0.000 1.240 149 Y CA -0.499 57.588 58.100 -0.022 0.000 1.365 149 Y CB 0.529 38.956 38.460 -0.056 0.000 1.289 149 Y HN 0.143 nan 8.280 nan 0.000 0.548 150 V N 1.977 121.866 119.914 -0.042 0.000 2.555 150 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 150 V C -0.334 175.535 176.094 -0.376 0.000 1.038 150 V CA -1.298 60.880 62.300 -0.203 0.000 0.887 150 V CB 1.470 33.194 31.823 -0.164 0.000 0.991 150 V HN 0.852 nan 8.190 nan 0.000 0.434 151 A N 4.334 126.708 122.820 -0.743 0.000 2.260 151 A HA 0.653 4.973 4.320 -0.000 0.000 0.312 151 A C -0.407 176.637 177.584 -0.901 0.000 1.321 151 A CA -0.339 51.073 52.037 -1.042 0.000 0.928 151 A CB 0.525 18.271 19.000 -2.090 0.000 1.158 151 A HN 0.683 nan 8.150 nan 0.000 0.542 152 V N 3.680 123.254 119.914 -0.567 0.000 2.304 152 V HA 0.161 4.281 4.120 -0.000 0.000 0.262 152 V C -0.292 175.497 176.094 -0.507 0.000 1.061 152 V CA -0.340 61.659 62.300 -0.500 0.000 0.872 152 V CB -0.035 31.542 31.823 -0.410 0.000 1.077 152 V HN 0.949 nan 8.190 nan 0.000 0.480 153 C N 4.878 123.929 119.300 -0.415 0.000 2.351 153 C HA 0.695 5.155 4.460 -0.000 0.000 0.326 153 C C 0.247 175.076 174.990 -0.268 0.000 1.272 153 C CA -0.936 57.923 59.018 -0.265 0.000 1.650 153 C CB 1.055 28.763 27.740 -0.053 0.000 2.257 153 C HN 0.538 nan 8.230 nan 0.000 0.505 154 V N 4.900 124.662 119.914 -0.254 0.000 2.340 154 V HA 0.240 4.360 4.120 -0.000 0.000 0.277 154 V C -0.465 175.580 176.094 -0.081 0.000 1.017 154 V CA -0.278 61.922 62.300 -0.166 0.000 0.820 154 V CB 0.866 32.605 31.823 -0.141 0.000 1.028 154 V HN 0.649 nan 8.190 nan 0.000 0.436 155 L N 5.525 126.646 121.223 -0.171 0.000 2.418 155 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 155 L C 0.545 177.357 176.870 -0.097 0.000 1.135 155 L CA 0.486 55.115 54.840 -0.351 0.000 0.870 155 L CB 0.083 41.740 42.059 -0.670 0.000 1.154 155 L HN 0.523 nan 8.230 nan 0.000 0.462 156 K N 4.713 125.124 120.400 0.017 0.000 2.106 156 K HA 0.402 4.722 4.320 -0.000 0.000 0.246 156 K C -1.566 175.136 176.600 0.170 0.000 0.987 156 K CA -1.569 54.779 56.287 0.101 0.000 0.904 156 K CB 0.614 33.180 32.500 0.111 0.000 1.071 156 K HN 0.172 nan 8.250 nan 0.000 0.453 157 P HA -0.330 nan 4.420 nan 0.000 0.216 157 P C 1.111 178.518 177.300 0.177 0.000 1.062 157 P CA 2.132 65.318 63.100 0.142 0.000 0.995 157 P CB -0.138 31.619 31.700 0.096 0.000 0.762 158 G N -2.362 106.533 108.800 0.160 0.000 2.549 158 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.222 158 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.222 158 G C 1.296 176.302 174.900 0.178 0.000 1.100 158 G CA 0.332 45.517 45.100 0.142 0.000 0.739 158 G HN 0.171 nan 8.290 nan 0.000 0.577 159 F N 2.194 122.197 119.950 0.088 0.000 2.120 159 F HA -0.108 4.419 4.527 0.000 0.000 0.300 159 F C 2.879 178.719 175.800 0.068 0.000 1.095 159 F CA 2.040 60.099 58.000 0.098 0.000 1.249 159 F CB -0.524 38.545 39.000 0.114 0.000 0.995 159 F HN 0.364 nan 8.300 nan 0.000 0.480 160 E N 0.418 120.714 120.200 0.159 0.000 2.209 160 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 160 E C 0.844 177.439 176.600 -0.008 0.000 0.993 160 E CA 1.338 57.780 56.400 0.069 0.000 0.819 160 E CB -1.494 28.261 29.700 0.092 0.000 0.745 160 E HN 0.713 nan 8.360 nan 0.000 0.477 161 N N -0.423 118.270 118.700 -0.012 0.000 2.520 161 N HA 0.463 5.203 4.740 -0.000 0.000 0.273 161 N C 0.439 175.907 175.510 -0.070 0.000 1.155 161 N CA 0.202 53.236 53.050 -0.026 0.000 0.967 161 N CB 1.316 39.801 38.487 -0.004 0.000 1.092 161 N HN 0.643 nan 8.380 nan 0.000 0.457 162 G N 0.080 108.845 108.800 -0.058 0.000 2.592 162 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.684 162 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.684 162 G C -0.302 174.551 174.900 -0.079 0.000 1.291 162 G CA -0.482 44.576 45.100 -0.070 0.000 0.891 162 G HN 0.481 nan 8.290 nan 0.000 0.544 163 S N -0.275 115.382 115.700 -0.072 0.000 2.711 163 S HA 0.556 5.026 4.470 -0.000 0.000 0.247 163 S C 0.839 175.392 174.600 -0.079 0.000 1.079 163 S CA 1.257 59.417 58.200 -0.067 0.000 1.050 163 S CB -1.036 62.137 63.200 -0.045 0.000 0.885 163 S HN 2.064 nan 8.310 nan 0.000 0.498 164 N N 1.233 119.866 118.700 -0.112 0.000 2.703 164 N HA 0.360 5.100 4.740 -0.000 0.000 0.283 164 N C -0.265 175.132 175.510 -0.187 0.000 1.851 164 N CA -0.617 52.366 53.050 -0.112 0.000 0.826 164 N CB 0.293 38.732 38.487 -0.079 0.000 1.239 164 N HN 0.533 nan 8.380 nan 0.000 0.495 165 Q N 0.169 119.854 119.800 -0.192 0.000 2.263 165 Q HA 0.368 4.708 4.340 -0.000 0.000 0.337 165 Q C -0.810 175.148 176.000 -0.071 0.000 0.906 165 Q CA -0.127 55.519 55.803 -0.261 0.000 1.124 165 Q CB 1.047 29.627 28.738 -0.263 0.000 1.255 165 Q HN 0.416 nan 8.270 nan 0.000 0.435 166 V N 1.163 121.043 119.914 -0.055 0.000 2.735 166 V HA 0.499 4.619 4.120 -0.000 0.000 0.310 166 V C -0.546 175.526 176.094 -0.037 0.000 1.061 166 V CA -0.713 61.574 62.300 -0.022 0.000 0.913 166 V CB 2.373 34.172 31.823 -0.041 0.000 1.005 166 V HN 0.354 nan 8.190 nan 0.000 0.428 167 L N 2.795 124.001 121.223 -0.028 0.000 2.334 167 L HA 0.679 5.019 4.340 -0.000 0.000 0.273 167 L C -0.177 176.522 176.870 -0.285 0.000 1.013 167 L CA -0.333 54.395 54.840 -0.186 0.000 0.816 167 L CB 2.301 44.231 42.059 -0.215 0.000 1.278 167 L HN 0.565 nan 8.230 nan 0.000 0.431 168 S N 1.335 116.746 115.700 -0.481 0.000 2.500 168 S HA 0.703 5.173 4.470 -0.000 0.000 0.301 168 S C -1.047 173.147 174.600 -0.676 0.000 1.092 168 S CA -0.430 57.547 58.200 -0.371 0.000 1.030 168 S CB 1.332 64.434 63.200 -0.163 0.000 1.031 168 S HN 0.252 nan 8.310 nan 0.000 0.483 169 F N 1.406 121.390 119.950 0.057 0.000 2.499 169 F HA 0.361 4.888 4.527 0.000 0.000 0.333 169 F C 0.555 176.446 175.800 0.151 0.000 1.138 169 F CA -0.638 57.394 58.000 0.053 0.000 0.945 169 F CB 1.250 40.264 39.000 0.025 0.000 1.181 169 F HN 0.459 nan 8.300 nan 0.000 0.435 170 E N 3.589 123.904 120.200 0.191 0.000 2.259 170 E HA 0.374 4.724 4.350 -0.000 0.000 0.281 170 E C -1.329 175.414 176.600 0.239 0.000 1.027 170 E CA -0.454 56.043 56.400 0.162 0.000 0.838 170 E CB 1.509 31.263 29.700 0.091 0.000 1.066 170 E HN 0.590 nan 8.360 nan 0.000 0.401 171 Y N 0.002 120.323 120.300 0.035 0.000 2.656 171 Y HA 0.385 4.934 4.550 -0.000 0.000 0.334 171 Y C -1.762 174.132 175.900 -0.010 0.000 1.179 171 Y CA -1.565 56.534 58.100 -0.001 0.000 1.050 171 Y CB 0.754 39.198 38.460 -0.026 0.000 1.308 171 Y HN 0.348 nan 8.280 nan 0.000 0.456 172 N N 2.124 120.764 118.700 -0.100 0.000 2.524 172 N HA 0.500 5.239 4.740 -0.000 0.000 0.261 172 N C -3.262 172.237 175.510 -0.017 0.000 0.998 172 N CA -1.865 51.091 53.050 -0.157 0.000 0.915 172 N CB 2.051 40.494 38.487 -0.073 0.000 1.187 172 N HN 0.272 nan 8.380 nan 0.000 0.507 173 P HA -0.045 nan 4.420 nan 0.000 0.263 173 P C -0.231 177.123 177.300 0.091 0.000 1.175 173 P CA 0.202 63.377 63.100 0.124 0.000 0.761 173 P CB 0.617 32.374 31.700 0.094 0.000 0.794 174 I N 2.073 122.724 120.570 0.135 0.000 2.577 174 I HA 0.343 4.512 4.170 -0.000 0.000 0.300 174 I C 1.548 177.745 176.117 0.133 0.000 0.990 174 I CA 0.621 62.002 61.300 0.135 0.000 1.283 174 I CB 0.295 38.414 38.000 0.199 0.000 1.411 174 I HN 0.697 nan 8.210 nan 0.000 0.515 175 G N 6.206 115.068 108.800 0.104 0.000 2.566 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 175 G C 0.358 175.307 174.900 0.082 0.000 1.225 175 G CA 0.101 45.256 45.100 0.092 0.000 0.966 175 G HN 0.629 nan 8.290 nan 0.000 0.560 176 N N 1.106 119.856 118.700 0.083 0.000 2.517 176 N HA 0.214 4.954 4.740 -0.000 0.000 0.285 176 N C -0.111 175.447 175.510 0.080 0.000 1.528 176 N CA 0.048 53.141 53.050 0.071 0.000 0.892 176 N CB 0.575 39.096 38.487 0.057 0.000 1.356 176 N HN 0.512 nan 8.380 nan 0.000 0.495 177 K N 0.130 120.590 120.400 0.101 0.000 2.139 177 K HA 0.652 4.972 4.320 -0.000 0.000 0.243 177 K C -0.430 176.222 176.600 0.086 0.000 0.983 177 K CA -0.786 55.556 56.287 0.092 0.000 0.890 177 K CB 2.450 35.018 32.500 0.113 0.000 1.090 177 K HN -0.257 nan 8.250 nan 0.000 0.445 178 V N 2.364 122.310 119.914 0.053 0.000 2.686 178 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 178 V C -0.643 175.425 176.094 -0.042 0.000 1.065 178 V CA -0.817 61.516 62.300 0.055 0.000 0.894 178 V CB 1.819 33.688 31.823 0.077 0.000 1.004 178 V HN 0.612 nan 8.190 nan 0.000 0.424 179 I N 3.970 124.474 120.570 -0.110 0.000 2.404 179 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 179 I C -0.660 175.324 176.117 -0.221 0.000 0.992 179 I CA -0.906 60.274 61.300 -0.201 0.000 1.149 179 I CB 2.237 40.051 38.000 -0.309 0.000 1.315 179 I HN 0.317 nan 8.210 nan 0.000 0.446 180 V N 7.687 127.422 119.914 -0.298 0.000 2.294 180 V HA 0.234 4.354 4.120 -0.000 0.000 0.272 180 V C -1.927 173.805 176.094 -0.604 0.000 1.027 180 V CA -1.609 60.379 62.300 -0.520 0.000 0.823 180 V CB 0.901 32.236 31.823 -0.814 0.000 1.030 180 V HN 0.607 nan 8.190 nan 0.000 0.457 181 P HA -0.004 nan 4.420 nan 0.000 0.232 181 P C 0.644 177.959 177.300 0.025 0.000 1.606 181 P CA 0.677 63.670 63.100 -0.180 0.000 1.105 181 P CB -0.212 31.331 31.700 -0.261 0.000 1.919 182 F N 1.442 121.428 119.950 0.060 0.000 2.179 182 F HA 0.056 4.583 4.527 -0.000 0.000 0.292 182 F C 1.824 177.654 175.800 0.051 0.000 1.089 182 F CA -0.314 57.757 58.000 0.117 0.000 1.295 182 F CB -0.402 38.748 39.000 0.250 0.000 1.041 182 F HN 0.112 nan 8.300 nan 0.000 0.487 183 A N 1.297 124.308 122.820 0.318 0.000 2.608 183 A HA -0.103 4.217 4.320 -0.000 0.000 0.246 183 A C -0.600 177.014 177.584 0.050 0.000 0.998 183 A CA 0.345 52.492 52.037 0.185 0.000 0.796 183 A CB -0.587 18.486 19.000 0.122 0.000 0.895 183 A HN 0.431 nan 8.150 nan 0.000 0.508 184 H N 0.560 119.600 119.070 -0.050 0.000 2.760 184 H HA 0.543 5.099 4.556 -0.000 0.000 0.301 184 H C 0.701 176.038 175.328 0.015 0.000 1.498 184 H CA -0.239 55.809 56.048 -0.000 0.000 1.525 184 H CB 0.282 30.076 29.762 0.055 0.000 1.771 184 H HN 0.805 nan 8.280 nan 0.000 0.827 185 E N 0.668 121.002 120.200 0.224 0.000 2.314 185 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 185 E C -0.525 176.213 176.600 0.230 0.000 1.093 185 E CA -0.530 55.950 56.400 0.133 0.000 0.908 185 E CB 0.999 30.722 29.700 0.039 0.000 1.091 185 E HN 0.380 nan 8.360 nan 0.000 0.425 186 I N 2.531 123.196 120.570 0.158 0.000 2.471 186 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 186 I C 0.317 176.507 176.117 0.121 0.000 1.079 186 I CA -0.223 61.204 61.300 0.212 0.000 1.398 186 I CB -0.054 38.012 38.000 0.110 0.000 1.403 186 I HN 0.549 nan 8.210 nan 0.000 0.530 187 N N 5.084 123.828 118.700 0.072 0.000 2.240 187 N HA 0.184 4.924 4.740 -0.000 0.000 0.302 187 N C -0.138 175.318 175.510 -0.091 0.000 1.106 187 N CA -0.682 52.321 53.050 -0.078 0.000 0.778 187 N CB 2.060 40.430 38.487 -0.195 0.000 1.431 187 N HN 0.415 nan 8.380 nan 0.000 0.479 188 D N 0.696 121.053 120.400 -0.071 0.000 2.170 188 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 188 D C 1.472 177.728 176.300 -0.073 0.000 1.004 188 D CA 2.297 56.263 54.000 -0.056 0.000 0.860 188 D CB -0.384 40.386 40.800 -0.049 0.000 0.931 188 D HN 0.823 nan 8.370 nan 0.000 0.448 189 T N -2.388 112.098 114.554 -0.115 0.000 3.284 189 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 189 T C 1.581 176.195 174.700 -0.144 0.000 1.144 189 T CA 0.618 62.647 62.100 -0.119 0.000 1.021 189 T CB -0.280 68.510 68.868 -0.130 0.000 0.984 189 T HN 0.260 nan 8.240 nan 0.000 0.545 190 G N 1.179 109.893 108.800 -0.143 0.000 2.280 190 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.282 190 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.282 190 G C -0.055 174.757 174.900 -0.148 0.000 1.000 190 G CA 0.757 45.803 45.100 -0.090 0.000 0.751 190 G HN 0.660 nan 8.290 nan 0.000 0.515 191 L N -1.103 119.880 121.223 -0.400 0.000 2.365 191 L HA 0.616 4.955 4.340 -0.000 0.000 0.273 191 L C -0.646 175.754 176.870 -0.784 0.000 1.000 191 L CA -1.280 53.348 54.840 -0.355 0.000 0.819 191 L CB 1.806 43.745 42.059 -0.201 0.000 1.284 191 L HN 0.048 nan 8.230 nan 0.000 0.418 192 Y N 0.726 120.944 120.300 -0.136 0.000 2.341 192 Y HA 0.292 4.842 4.550 -0.000 0.000 0.338 192 Y C 0.099 175.840 175.900 -0.265 0.000 0.965 192 Y CA -0.730 57.145 58.100 -0.374 0.000 1.108 192 Y CB 1.754 39.834 38.460 -0.633 0.000 1.180 192 Y HN 0.475 nan 8.280 nan 0.000 0.458 193 E N 3.584 123.645 120.200 -0.231 0.000 2.089 193 E HA 0.258 4.608 4.350 -0.000 0.000 0.284 193 E C -1.563 175.074 176.600 0.062 0.000 1.023 193 E CA -0.482 55.902 56.400 -0.027 0.000 0.819 193 E CB 0.471 30.146 29.700 -0.041 0.000 1.076 193 E HN 0.563 nan 8.360 nan 0.000 0.396 194 Y N 2.805 123.190 120.300 0.143 0.000 2.310 194 Y HA 0.291 4.841 4.550 -0.000 0.000 0.326 194 Y C 0.147 176.082 175.900 0.059 0.000 1.151 194 Y CA -0.539 57.671 58.100 0.183 0.000 1.195 194 Y CB 1.295 39.826 38.460 0.119 0.000 1.210 194 Y HN 0.456 nan 8.280 nan 0.000 0.483 195 D N 2.317 122.833 120.400 0.194 0.000 2.472 195 D HA 0.321 4.961 4.640 -0.000 0.000 0.248 195 D C -1.786 174.544 176.300 0.049 0.000 1.271 195 D CA 0.001 54.082 54.000 0.136 0.000 0.888 195 D CB 0.877 41.757 40.800 0.134 0.000 1.337 195 D HN 0.342 nan 8.370 nan 0.000 0.526 196 V N 1.916 121.817 119.914 -0.021 0.000 3.012 196 V HA 0.728 4.847 4.120 -0.000 0.000 0.307 196 V C -1.539 174.462 176.094 -0.154 0.000 1.166 196 V CA -0.418 61.832 62.300 -0.084 0.000 0.974 196 V CB 2.319 34.094 31.823 -0.080 0.000 1.040 196 V HN 0.056 nan 8.190 nan 0.000 0.428 197 V N 4.715 124.569 119.914 -0.099 0.000 2.735 197 V HA 1.014 5.134 4.120 -0.000 0.000 0.310 197 V C 0.033 176.127 176.094 0.001 0.000 1.061 197 V CA 0.087 62.324 62.300 -0.104 0.000 0.913 197 V CB 1.595 33.359 31.823 -0.097 0.000 1.005 197 V HN 1.422 nan 8.190 nan 0.000 0.428 198 A N 3.267 126.106 122.820 0.032 0.000 2.520 198 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 198 A C -2.073 175.560 177.584 0.082 0.000 1.051 198 A CA -0.513 51.578 52.037 0.090 0.000 0.690 198 A CB 1.604 20.692 19.000 0.146 0.000 1.281 198 A HN 0.899 nan 8.150 nan 0.000 0.402 199 Y N 1.943 122.220 120.300 -0.038 0.000 2.334 199 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 199 Y C -1.157 174.683 175.900 -0.100 0.000 0.960 199 Y CA -0.876 57.156 58.100 -0.114 0.000 1.164 199 Y CB 1.639 40.047 38.460 -0.087 0.000 1.155 199 Y HN 0.489 nan 8.280 nan 0.000 0.478 200 V N 7.015 126.837 119.914 -0.153 0.000 2.524 200 V HA 0.279 4.399 4.120 -0.000 0.000 0.297 200 V C -1.092 174.933 176.094 -0.114 0.000 1.035 200 V CA -0.765 61.527 62.300 -0.013 0.000 0.867 200 V CB 1.667 33.484 31.823 -0.010 0.000 1.004 200 V HN 0.845 nan 8.190 nan 0.000 0.426 201 D N 1.955 122.383 120.400 0.047 0.000 2.392 201 D HA 0.632 5.272 4.640 -0.000 0.000 0.246 201 D C 0.244 176.582 176.300 0.063 0.000 1.013 201 D CA -0.521 53.492 54.000 0.022 0.000 0.993 201 D CB 1.737 42.615 40.800 0.130 0.000 1.219 201 D HN 0.366 nan 8.370 nan 0.000 0.538 202 S N -2.003 113.732 115.700 0.059 0.000 3.787 202 S HA -0.019 4.451 4.470 -0.000 0.000 0.321 202 S C -0.275 174.389 174.600 0.107 0.000 1.119 202 S CA 0.543 58.788 58.200 0.075 0.000 0.918 202 S CB -2.271 60.962 63.200 0.055 0.000 0.913 202 S HN 1.155 nan 8.310 nan 0.000 0.506 203 V N -1.729 118.284 119.914 0.165 0.000 2.841 203 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 203 V C -0.126 176.145 176.094 0.296 0.000 1.090 203 V CA -1.146 61.273 62.300 0.198 0.000 0.930 203 V CB 1.865 33.809 31.823 0.203 0.000 1.014 203 V HN 0.266 nan 8.190 nan 0.000 0.425 204 Q N 2.091 122.011 119.800 0.200 0.000 2.314 204 Q HA 0.402 4.742 4.340 -0.000 0.000 0.258 204 Q C -0.599 175.433 176.000 0.052 0.000 0.954 204 Q CA -0.433 55.476 55.803 0.176 0.000 0.890 204 Q CB 1.500 30.295 28.738 0.096 0.000 1.210 204 Q HN 0.753 nan 8.270 nan 0.000 0.410 205 F N 2.764 122.513 119.950 -0.336 0.000 2.602 205 F HA -0.093 4.434 4.527 -0.000 0.000 0.367 205 F C 0.269 175.783 175.800 -0.478 0.000 1.126 205 F CA 0.687 58.281 58.000 -0.677 0.000 1.321 205 F CB 0.544 39.042 39.000 -0.837 0.000 1.094 205 F HN 0.419 nan 8.300 nan 0.000 0.594 206 D N 4.408 123.802 120.400 -1.676 0.000 2.468 206 D HA 0.198 4.838 4.640 -0.000 0.000 0.272 206 D C 1.011 176.064 176.300 -2.078 0.000 1.221 206 D CA 0.107 53.239 54.000 -1.448 0.000 0.860 206 D CB 0.611 40.785 40.800 -1.043 0.000 1.190 206 D HN 0.740 nan 8.370 nan 0.000 0.509 207 G N 1.714 109.476 108.800 -1.730 0.000 2.479 207 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 207 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 207 G C 1.262 175.875 174.900 -0.477 0.000 1.115 207 G CA 0.578 45.128 45.100 -0.917 0.000 0.757 207 G HN 0.385 nan 8.290 nan 0.000 0.560 208 E N 0.807 120.734 120.200 -0.455 0.000 2.001 208 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 208 E C 2.640 179.095 176.600 -0.242 0.000 0.994 208 E CA 1.549 57.797 56.400 -0.254 0.000 0.815 208 E CB -0.604 28.973 29.700 -0.206 0.000 0.770 208 E HN 0.789 nan 8.360 nan 0.000 0.453 209 Q N 0.164 119.766 119.800 -0.331 0.000 2.291 209 Q HA -0.110 4.229 4.340 -0.000 0.000 0.205 209 Q C 1.909 177.913 176.000 0.006 0.000 0.970 209 Q CA 1.047 56.768 55.803 -0.137 0.000 0.876 209 Q CB -0.221 28.476 28.738 -0.069 0.000 0.935 209 Q HN 0.079 nan 8.270 nan 0.000 0.455 210 F N 1.657 121.394 119.950 -0.355 0.000 2.098 210 F HA 0.004 4.531 4.527 -0.000 0.000 0.294 210 F C 2.315 177.953 175.800 -0.269 0.000 1.107 210 F CA 1.000 58.602 58.000 -0.664 0.000 1.234 210 F CB -1.086 37.409 39.000 -0.842 0.000 1.002 210 F HN 0.229 nan 8.300 nan 0.000 0.472 211 E N 0.429 120.670 120.200 0.067 0.000 2.065 211 E HA -0.316 4.034 4.350 -0.000 0.000 0.201 211 E C 2.256 178.946 176.600 0.149 0.000 1.016 211 E CA 1.932 58.436 56.400 0.174 0.000 0.818 211 E CB -0.241 29.531 29.700 0.120 0.000 0.749 211 E HN 0.495 nan 8.360 nan 0.000 0.453 212 E N -0.422 119.825 120.200 0.077 0.000 2.049 212 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 212 E C 1.989 178.653 176.600 0.107 0.000 1.007 212 E CA 1.494 57.927 56.400 0.054 0.000 0.809 212 E CB -0.358 29.354 29.700 0.019 0.000 0.749 212 E HN 0.389 nan 8.360 nan 0.000 0.450 213 F N 0.268 120.262 119.950 0.074 0.000 2.171 213 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 213 F C 2.144 178.045 175.800 0.169 0.000 1.090 213 F CA 1.062 59.141 58.000 0.132 0.000 1.293 213 F CB 0.182 39.324 39.000 0.236 0.000 1.013 213 F HN -0.041 nan 8.300 nan 0.000 0.486 214 V N -0.441 119.768 119.914 0.493 0.000 2.379 214 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 214 V C 2.033 178.334 176.094 0.346 0.000 1.044 214 V CA 1.724 64.308 62.300 0.474 0.000 1.036 214 V CB -0.692 31.437 31.823 0.510 0.000 0.664 214 V HN 0.314 nan 8.190 nan 0.000 0.453 215 Q N 0.319 120.252 119.800 0.222 0.000 2.364 215 Q HA -0.139 4.200 4.340 -0.000 0.000 0.209 215 Q C 2.162 178.178 176.000 0.027 0.000 0.977 215 Q CA 1.515 57.327 55.803 0.016 0.000 0.885 215 Q CB -0.123 28.506 28.738 -0.181 0.000 0.941 215 Q HN 0.763 nan 8.270 nan 0.000 0.464 216 S N -0.722 115.018 115.700 0.066 0.000 2.631 216 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 216 S C 0.531 175.171 174.600 0.066 0.000 0.958 216 S CA -0.337 57.880 58.200 0.028 0.000 0.920 216 S CB -0.068 63.108 63.200 -0.039 0.000 0.776 216 S HN 0.118 nan 8.310 nan 0.000 0.517 217 L N 1.120 122.414 121.223 0.118 0.000 2.379 217 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 217 L C -0.291 176.632 176.870 0.088 0.000 1.084 217 L CA -0.830 54.081 54.840 0.119 0.000 0.802 217 L CB 1.117 43.272 42.059 0.160 0.000 1.175 217 L HN 0.140 nan 8.230 nan 0.000 0.448 218 I N 2.722 123.332 120.570 0.067 0.000 2.495 218 I HA 0.178 4.348 4.170 -0.000 0.000 0.277 218 I C -0.355 175.768 176.117 0.011 0.000 1.045 218 I CA -0.539 60.784 61.300 0.038 0.000 1.135 218 I CB 1.280 39.293 38.000 0.021 0.000 1.241 218 I HN 0.332 nan 8.210 nan 0.000 0.469 219 L N 7.468 128.704 121.223 0.021 0.000 2.435 219 L HA 0.245 4.584 4.340 -0.000 0.000 0.258 219 L C -1.806 174.977 176.870 -0.144 0.000 1.257 219 L CA -0.701 54.119 54.840 -0.033 0.000 0.823 219 L CB -0.845 41.259 42.059 0.075 0.000 1.111 219 L HN 0.299 nan 8.230 nan 0.000 0.543 220 P HA 0.426 nan 4.420 nan 0.000 0.332 220 P C -1.380 175.715 177.300 -0.343 0.000 1.298 220 P CA -0.610 62.234 63.100 -0.427 0.000 0.755 220 P CB 0.994 32.284 31.700 -0.683 0.000 1.465 221 S N -1.814 113.656 115.700 -0.383 0.000 2.570 221 S HA 0.385 4.855 4.470 -0.000 0.000 0.286 221 S C 0.522 174.752 174.600 -0.617 0.000 1.099 221 S CA -0.343 57.653 58.200 -0.340 0.000 0.913 221 S CB 0.659 63.664 63.200 -0.326 0.000 1.085 221 S HN 0.371 nan 8.310 nan 0.000 0.480 222 S N 1.859 117.291 115.700 -0.447 0.000 2.556 222 S HA 0.239 4.709 4.470 -0.000 0.000 0.216 222 S C 0.510 174.753 174.600 -0.595 0.000 0.970 222 S CA 0.031 57.908 58.200 -0.539 0.000 0.912 222 S CB -0.837 62.055 63.200 -0.513 0.000 0.790 222 S HN 0.975 nan 8.310 nan 0.000 0.504 223 F N -0.574 119.293 119.950 -0.137 0.000 2.794 223 F HA -0.204 4.323 4.527 -0.000 0.000 0.335 223 F C 0.988 176.669 175.800 -0.197 0.000 0.653 223 F CA 0.593 58.514 58.000 -0.130 0.000 1.266 223 F CB -2.355 36.584 39.000 -0.101 0.000 1.666 223 F HN 0.420 nan 8.300 nan 0.000 0.314 224 K N 1.489 121.729 120.400 -0.266 0.000 2.110 224 K HA 0.261 4.580 4.320 -0.000 0.000 0.260 224 K C 0.777 177.246 176.600 -0.218 0.000 1.126 224 K CA 0.537 56.609 56.287 -0.358 0.000 1.005 224 K CB -1.037 30.945 32.500 -0.864 0.000 1.336 224 K HN 0.544 nan 8.250 nan 0.000 0.369 225 N N 0.407 119.049 118.700 -0.095 0.000 2.231 225 N HA -0.240 4.500 4.740 -0.000 0.000 0.199 225 N C 1.184 176.675 175.510 -0.032 0.000 0.965 225 N CA 2.058 55.082 53.050 -0.043 0.000 0.919 225 N CB 0.074 38.547 38.487 -0.025 0.000 1.067 225 N HN 0.564 nan 8.380 nan 0.000 0.583 226 S N 0.600 116.278 115.700 -0.036 0.000 2.720 226 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 226 S C -0.252 174.388 174.600 0.067 0.000 0.958 226 S CA 0.060 58.269 58.200 0.015 0.000 0.943 226 S CB -0.300 62.916 63.200 0.027 0.000 0.779 226 S HN 0.391 nan 8.310 nan 0.000 0.526 227 E N 1.335 121.567 120.200 0.052 0.000 2.366 227 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 227 E C -0.592 176.096 176.600 0.147 0.000 1.051 227 E CA -0.373 56.136 56.400 0.181 0.000 0.884 227 E CB 0.632 30.424 29.700 0.153 0.000 1.006 227 E HN 0.037 nan 8.360 nan 0.000 0.417 228 K N 1.953 122.459 120.400 0.177 0.000 2.443 228 K HA 0.320 4.639 4.320 -0.000 0.000 0.252 228 K C -1.270 175.409 176.600 0.131 0.000 0.933 228 K CA -0.944 55.414 56.287 0.118 0.000 0.792 228 K CB 2.524 35.077 32.500 0.089 0.000 1.185 228 K HN 0.335 nan 8.250 nan 0.000 0.425 229 V N 4.539 124.517 119.914 0.107 0.000 2.498 229 V HA 0.244 4.364 4.120 -0.000 0.000 0.279 229 V C -0.320 175.817 176.094 0.072 0.000 1.048 229 V CA -0.561 61.809 62.300 0.117 0.000 0.967 229 V CB 0.718 32.605 31.823 0.107 0.000 0.988 229 V HN 0.503 nan 8.190 nan 0.000 0.473 230 L N 4.919 126.177 121.223 0.058 0.000 2.319 230 L HA 0.559 4.898 4.340 -0.000 0.000 0.267 230 L C -0.665 176.152 176.870 -0.088 0.000 1.011 230 L CA -0.579 54.216 54.840 -0.076 0.000 0.818 230 L CB 1.530 43.452 42.059 -0.228 0.000 1.316 230 L HN 0.626 nan 8.230 nan 0.000 0.432 231 Y N 0.887 120.983 120.300 -0.340 0.000 2.377 231 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 231 Y C -1.502 174.104 175.900 -0.491 0.000 1.011 231 Y CA -0.721 57.215 58.100 -0.273 0.000 1.093 231 Y CB 1.229 39.610 38.460 -0.131 0.000 1.201 231 Y HN 0.453 nan 8.280 nan 0.000 0.455 232 Y N 4.026 123.741 120.300 -0.975 0.000 2.462 232 Y HA 0.349 4.898 4.550 -0.000 0.000 0.346 232 Y C -0.335 175.098 175.900 -0.779 0.000 0.976 232 Y CA -1.066 56.541 58.100 -0.822 0.000 1.044 232 Y CB 1.802 39.687 38.460 -0.959 0.000 1.230 232 Y HN 0.649 nan 8.280 nan 0.000 0.455 233 N N 2.645 121.239 118.700 -0.177 0.000 2.750 233 N HA 0.084 4.824 4.740 -0.000 0.000 0.253 233 N C -1.485 174.076 175.510 0.086 0.000 1.408 233 N CA -0.258 52.780 53.050 -0.019 0.000 0.780 233 N CB 0.594 39.108 38.487 0.046 0.000 1.191 233 N HN 0.817 nan 8.380 nan 0.000 0.511 234 E N 1.451 121.729 120.200 0.130 0.000 1.932 234 E HA 0.281 4.631 4.350 -0.000 0.000 0.259 234 E C 0.321 176.957 176.600 0.060 0.000 1.099 234 E CA -0.372 56.092 56.400 0.105 0.000 0.970 234 E CB 0.783 30.554 29.700 0.117 0.000 1.143 234 E HN 0.515 nan 8.360 nan 0.000 0.441 240 S N 2.764 118.449 115.700 -0.024 0.000 2.586 240 S HA 0.680 5.149 4.470 -0.000 0.000 0.274 240 S C -0.609 174.059 174.600 0.113 0.000 1.281 240 S CA -0.592 57.573 58.200 -0.059 0.000 1.035 240 S CB 0.293 63.215 63.200 -0.463 0.000 0.962 240 S HN 0.565 nan 8.310 nan 0.000 0.512 241 M N 4.759 124.442 119.600 0.138 0.000 2.149 241 M HA 0.456 4.936 4.480 -0.000 0.000 0.273 241 M C -1.376 175.101 176.300 0.296 0.000 0.972 241 M CA 0.030 55.435 55.300 0.175 0.000 0.984 241 M CB 1.610 34.239 32.600 0.047 0.000 1.699 241 M HN 0.411 nan 8.290 nan 0.000 0.462 242 I N 4.926 125.717 120.570 0.369 0.000 2.437 242 I HA 0.497 4.667 4.170 -0.000 0.000 0.279 242 I C -1.127 175.255 176.117 0.442 0.000 1.028 242 I CA -0.764 60.717 61.300 0.302 0.000 1.142 242 I CB 0.528 38.709 38.000 0.302 0.000 1.266 242 I HN 0.635 nan 8.210 nan 0.000 0.461 243 Y N 4.718 125.079 120.300 0.102 0.000 2.728 243 Y HA 0.695 5.245 4.550 -0.000 0.000 0.330 243 Y C -1.422 174.612 175.900 0.224 0.000 1.234 243 Y CA -1.604 56.637 58.100 0.235 0.000 1.070 243 Y CB 1.128 39.756 38.460 0.280 0.000 1.300 243 Y HN 0.128 nan 8.280 nan 0.000 0.467 244 K N 0.838 121.406 120.400 0.280 0.000 2.352 244 K HA 0.938 5.258 4.320 -0.000 0.000 0.240 244 K C -1.450 175.346 176.600 0.327 0.000 1.017 244 K CA -0.999 55.419 56.287 0.218 0.000 0.851 244 K CB 2.532 35.194 32.500 0.269 0.000 1.261 244 K HN 1.070 nan 8.250 nan 0.000 0.451 245 A N 1.132 124.130 122.820 0.297 0.000 2.577 245 A HA 0.395 4.715 4.320 -0.000 0.000 0.297 245 A C -1.971 175.783 177.584 0.284 0.000 1.060 245 A CA -0.717 51.530 52.037 0.349 0.000 0.697 245 A CB 1.110 20.365 19.000 0.425 0.000 1.281 245 A HN 0.485 nan 8.150 nan 0.000 0.402 246 L N 1.738 123.141 121.223 0.300 0.000 2.278 246 L HA 0.546 4.886 4.340 -0.000 0.000 0.287 246 L C -0.012 176.966 176.870 0.179 0.000 1.072 246 L CA 0.686 55.703 54.840 0.296 0.000 0.819 246 L CB 0.287 42.635 42.059 0.482 0.000 1.176 246 L HN 0.699 nan 8.230 nan 0.000 0.435 247 E N 5.339 125.645 120.200 0.177 0.000 2.227 247 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 247 E C -1.346 175.360 176.600 0.176 0.000 0.907 247 E CA -0.523 55.906 56.400 0.049 0.000 0.786 247 E CB 2.044 31.805 29.700 0.103 0.000 1.191 247 E HN 0.486 nan 8.360 nan 0.000 0.411 248 F N -2.059 117.979 119.950 0.147 0.000 2.926 248 F HA 0.556 5.083 4.527 -0.000 0.000 0.321 248 F C -0.991 174.910 175.800 0.167 0.000 1.168 248 F CA -1.004 57.051 58.000 0.092 0.000 0.890 248 F CB 1.299 40.291 39.000 -0.013 0.000 1.357 248 F HN 0.111 nan 8.300 nan 0.000 0.468 249 T N 0.595 115.397 114.554 0.413 0.000 2.848 249 T HA 0.750 5.099 4.350 -0.000 0.000 0.285 249 T C -0.070 174.819 174.700 0.315 0.000 0.995 249 T CA 0.137 62.429 62.100 0.321 0.000 0.970 249 T CB 1.329 70.303 68.868 0.175 0.000 0.976 249 T HN 1.113 nan 8.240 nan 0.000 0.441 260 Y N 3.021 123.227 120.300 -0.157 0.000 2.593 260 Y HA 0.573 5.123 4.550 -0.000 0.000 0.331 260 Y C -0.113 175.696 175.900 -0.151 0.000 0.986 260 Y CA -1.004 56.849 58.100 -0.412 0.000 1.262 260 Y CB -0.074 38.087 38.460 -0.498 0.000 1.098 260 Y HN 0.400 nan 8.280 nan 0.000 0.506 261 N N 3.803 122.425 118.700 -0.130 0.000 2.739 261 N HA 0.080 4.820 4.740 -0.000 0.000 0.266 261 N C -0.618 174.954 175.510 0.103 0.000 1.168 261 N CA -0.226 52.850 53.050 0.044 0.000 1.055 261 N CB 0.094 38.606 38.487 0.041 0.000 1.393 261 N HN 0.773 nan 8.380 nan 0.000 0.514 262 W N 1.037 122.236 121.300 -0.168 0.000 2.160 262 W HA 0.065 4.725 4.660 -0.000 0.000 0.352 262 W C 1.290 177.616 176.519 -0.321 0.000 1.288 262 W CA -0.058 57.115 57.345 -0.286 0.000 1.279 262 W CB 0.419 29.348 29.460 -0.884 0.000 1.181 262 W HN 0.281 nan 8.180 nan 0.000 0.593 263 K N 3.533 123.925 120.400 -0.014 0.000 3.218 263 K HA 0.198 4.518 4.320 -0.000 0.000 0.187 263 K C -0.476 176.111 176.600 -0.020 0.000 1.186 263 K CA -0.184 56.099 56.287 -0.006 0.000 0.827 263 K CB -0.357 32.164 32.500 0.034 0.000 1.083 263 K HN 0.497 nan 8.250 nan 0.000 0.583 264 I N -2.264 118.251 120.570 -0.092 0.000 3.932 264 I HA 0.426 4.596 4.170 -0.000 0.000 0.256 264 I C 0.199 176.275 176.117 -0.067 0.000 1.408 264 I CA -0.709 60.466 61.300 -0.207 0.000 0.882 264 I CB 0.033 37.691 38.000 -0.569 0.000 1.657 264 I HN 0.274 nan 8.210 nan 0.000 0.733 265 F N -0.080 119.956 119.950 0.143 0.000 3.100 265 F HA -0.238 4.289 4.527 -0.000 0.000 0.274 265 F C 0.844 176.745 175.800 0.169 0.000 0.910 265 F CA -0.563 57.514 58.000 0.129 0.000 0.932 265 F CB -2.917 36.143 39.000 0.099 0.000 1.007 265 F HN 0.390 nan 8.300 nan 0.000 0.609 266 C N 2.035 121.537 119.300 0.338 0.000 2.592 266 C HA 0.214 4.673 4.460 -0.000 0.000 0.408 266 C C 1.034 176.238 174.990 0.357 0.000 1.436 266 C CA -0.573 58.700 59.018 0.426 0.000 1.595 266 C CB -0.907 27.045 27.740 0.355 0.000 2.487 266 C HN 0.407 nan 8.230 nan 0.000 0.610 267 N N 1.066 119.981 118.700 0.358 0.000 2.321 267 N HA 0.734 5.474 4.740 -0.000 0.000 0.290 267 N C 0.160 175.851 175.510 0.301 0.000 1.212 267 N CA 0.449 53.585 53.050 0.143 0.000 0.767 267 N CB 2.503 41.041 38.487 0.085 0.000 1.494 267 N HN 0.930 nan 8.380 nan 0.000 0.479 268 G N 0.154 109.034 108.800 0.133 0.000 2.292 268 G HA2 0.124 4.084 3.960 -0.000 0.000 0.194 268 G HA3 0.124 4.084 3.960 -0.000 0.000 0.194 268 G C -2.172 172.962 174.900 0.391 0.000 1.329 268 G CA -0.697 44.653 45.100 0.417 0.000 1.100 268 G HN 0.304 nan 8.290 nan 0.000 0.470 269 F N 0.490 120.630 119.950 0.316 0.000 2.579 269 F HA 0.723 5.250 4.527 -0.000 0.000 0.325 269 F C 0.158 176.086 175.800 0.214 0.000 1.162 269 F CA -0.986 57.141 58.000 0.212 0.000 0.946 269 F CB 1.717 40.579 39.000 -0.230 0.000 1.211 269 F HN 0.386 nan 8.300 nan 0.000 0.447 270 I N 3.334 124.108 120.570 0.340 0.000 2.392 270 I HA 0.303 4.472 4.170 -0.000 0.000 0.295 270 I C -1.214 175.132 176.117 0.382 0.000 0.985 270 I CA -0.924 60.450 61.300 0.123 0.000 1.221 270 I CB 1.561 39.395 38.000 -0.278 0.000 1.366 270 I HN 0.576 nan 8.210 nan 0.000 0.467 271 Y N 5.816 126.240 120.300 0.207 0.000 2.363 271 Y HA 0.308 4.858 4.550 -0.000 0.000 0.325 271 Y C -0.483 175.496 175.900 0.133 0.000 0.984 271 Y CA -1.002 57.243 58.100 0.242 0.000 1.248 271 Y CB 0.797 39.512 38.460 0.425 0.000 1.116 271 Y HN 0.482 nan 8.280 nan 0.000 0.470 272 D N 5.136 125.366 120.400 -0.283 0.000 2.382 272 D HA 0.116 4.756 4.640 -0.000 0.000 0.259 272 D C 0.837 176.806 176.300 -0.552 0.000 1.224 272 D CA 0.542 54.370 54.000 -0.286 0.000 0.894 272 D CB 1.472 42.212 40.800 -0.101 0.000 1.127 272 D HN 0.870 nan 8.370 nan 0.000 0.487 273 K N 3.249 123.497 120.400 -0.253 0.000 2.400 273 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 273 K C 1.810 178.356 176.600 -0.091 0.000 1.033 273 K CA 1.362 57.575 56.287 -0.124 0.000 1.021 273 K CB -0.550 31.959 32.500 0.015 0.000 0.808 273 K HN 0.540 nan 8.250 nan 0.000 0.505 274 K N 0.561 120.903 120.400 -0.097 0.000 2.015 274 K HA 0.076 4.396 4.320 -0.000 0.000 0.215 274 K C 2.419 178.980 176.600 -0.066 0.000 1.027 274 K CA 1.485 57.737 56.287 -0.058 0.000 0.960 274 K CB -1.318 31.155 32.500 -0.045 0.000 0.798 274 K HN 0.313 nan 8.250 nan 0.000 0.447 275 S N -0.053 115.608 115.700 -0.065 0.000 2.441 275 S HA 0.032 4.502 4.470 -0.000 0.000 0.242 275 S C 1.464 176.005 174.600 -0.098 0.000 1.018 275 S CA 2.277 60.446 58.200 -0.051 0.000 0.988 275 S CB -0.759 62.430 63.200 -0.019 0.000 0.778 275 S HN 1.298 nan 8.310 nan 0.000 0.498 276 K N -0.760 119.523 120.400 -0.196 0.000 3.167 276 K HA -0.128 4.192 4.320 -0.000 0.000 0.272 276 K C -0.057 176.361 176.600 -0.303 0.000 1.137 276 K CA 1.027 57.163 56.287 -0.252 0.000 0.800 276 K CB -2.650 29.824 32.500 -0.043 0.000 1.253 276 K HN 0.250 nan 8.250 nan 0.000 0.497 277 V N -0.914 118.749 119.914 -0.419 0.000 3.096 277 V HA 0.912 5.032 4.120 -0.000 0.000 0.319 277 V C 0.112 175.903 176.094 -0.505 0.000 1.082 277 V CA -0.307 61.707 62.300 -0.476 0.000 1.022 277 V CB 1.712 33.169 31.823 -0.611 0.000 1.103 277 V HN 0.893 nan 8.190 nan 0.000 0.455 278 L N 2.681 123.556 121.223 -0.579 0.000 2.406 278 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 278 L C -1.624 174.948 176.870 -0.497 0.000 0.980 278 L CA -0.214 54.482 54.840 -0.240 0.000 0.831 278 L CB 1.470 43.572 42.059 0.073 0.000 1.253 278 L HN 0.513 nan 8.230 nan 0.000 0.406 279 Y N 4.261 124.550 120.300 -0.018 0.000 2.352 279 Y HA 0.728 5.278 4.550 -0.000 0.000 0.339 279 Y C -0.184 175.800 175.900 0.140 0.000 0.992 279 Y CA -1.056 57.075 58.100 0.052 0.000 1.100 279 Y CB 1.940 40.481 38.460 0.135 0.000 1.192 279 Y HN 0.289 nan 8.280 nan 0.000 0.458 280 V N 3.835 123.797 119.914 0.080 0.000 2.487 280 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 280 V C -0.584 175.251 176.094 -0.432 0.000 1.028 280 V CA -1.327 60.812 62.300 -0.270 0.000 0.860 280 V CB 1.778 33.413 31.823 -0.315 0.000 0.991 280 V HN 0.689 nan 8.190 nan 0.000 0.427 281 K N 5.510 125.460 120.400 -0.750 0.000 2.604 281 K HA 0.600 4.920 4.320 -0.000 0.000 0.247 281 K C -1.547 174.716 176.600 -0.563 0.000 0.956 281 K CA -0.553 55.273 56.287 -0.767 0.000 0.896 281 K CB 1.107 32.822 32.500 -1.308 0.000 1.131 281 K HN 0.682 nan 8.250 nan 0.000 0.440 282 L N 5.010 125.969 121.223 -0.441 0.000 2.445 282 L HA 0.260 4.600 4.340 -0.000 0.000 0.252 282 L C -0.768 176.049 176.870 -0.088 0.000 1.105 282 L CA -0.888 53.759 54.840 -0.322 0.000 0.943 282 L CB 0.479 42.222 42.059 -0.526 0.000 1.277 282 L HN 0.561 nan 8.230 nan 0.000 0.465 283 H N 3.989 122.968 119.070 -0.152 0.000 2.661 283 H HA 0.301 4.857 4.556 -0.000 0.000 0.290 283 H C 0.177 175.478 175.328 -0.044 0.000 1.082 283 H CA -0.507 55.492 56.048 -0.082 0.000 1.234 283 H CB 0.379 30.085 29.762 -0.093 0.000 1.387 283 H HN 0.428 nan 8.280 nan 0.000 0.476 284 N N 2.717 121.317 118.700 -0.167 0.000 2.758 284 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 284 N C -0.922 174.497 175.510 -0.153 0.000 1.076 284 N CA 1.212 54.135 53.050 -0.211 0.000 0.696 284 N CB -1.513 36.716 38.487 -0.430 0.000 0.979 284 N HN 0.425 nan 8.380 nan 0.000 0.550 285 V N -3.079 116.820 119.914 -0.024 0.000 2.680 285 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 285 V C 0.576 176.742 176.094 0.121 0.000 1.052 285 V CA -0.597 61.708 62.300 0.008 0.000 0.908 285 V CB 2.378 34.210 31.823 0.014 0.000 1.001 285 V HN 0.091 nan 8.190 nan 0.000 0.431 286 T N 3.337 117.946 114.554 0.091 0.000 2.771 286 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 286 T C -0.133 174.659 174.700 0.154 0.000 0.982 286 T CA -0.242 61.935 62.100 0.129 0.000 0.978 286 T CB 1.306 70.196 68.868 0.037 0.000 0.930 286 T HN 1.035 nan 8.240 nan 0.000 0.447 287 S N 0.669 116.522 115.700 0.255 0.000 2.599 287 S HA 0.680 5.149 4.470 -0.000 0.000 0.287 287 S C 0.949 175.690 174.600 0.234 0.000 1.105 287 S CA -0.312 58.010 58.200 0.204 0.000 0.899 287 S CB 1.330 64.634 63.200 0.173 0.000 1.100 287 S HN 0.743 nan 8.310 nan 0.000 0.482 288 A N 2.547 125.451 122.820 0.139 0.000 2.030 288 A HA 0.385 4.705 4.320 -0.000 0.000 0.215 288 A C 0.585 178.268 177.584 0.164 0.000 1.164 288 A CA 0.318 52.451 52.037 0.160 0.000 0.697 288 A CB -0.604 18.438 19.000 0.070 0.000 0.827 288 A HN 0.712 nan 8.150 nan 0.000 0.457 289 L N 0.505 121.743 121.223 0.026 0.000 2.426 289 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 289 L C 0.226 177.047 176.870 -0.081 0.000 1.169 289 L CA -0.253 54.521 54.840 -0.110 0.000 0.836 289 L CB 0.158 41.997 42.059 -0.368 0.000 1.112 289 L HN 0.269 nan 8.230 nan 0.000 0.465 290 N N 2.459 121.043 118.700 -0.194 0.000 2.750 290 N HA 0.264 5.004 4.740 -0.000 0.000 0.253 290 N C -1.330 174.155 175.510 -0.041 0.000 1.408 290 N CA -0.663 52.213 53.050 -0.289 0.000 0.780 290 N CB 0.547 38.436 38.487 -0.996 0.000 1.191 290 N HN 0.681 nan 8.380 nan 0.000 0.511 291 K N -0.019 120.475 120.400 0.156 0.000 2.466 291 K HA 0.586 4.906 4.320 -0.000 0.000 0.260 291 K C -0.823 176.027 176.600 0.417 0.000 1.011 291 K CA -0.989 55.423 56.287 0.209 0.000 0.871 291 K CB 1.012 33.590 32.500 0.129 0.000 1.404 291 K HN -0.067 nan 8.250 nan 0.000 0.450 292 N N 0.201 119.069 118.700 0.281 0.000 2.476 292 N HA 0.262 5.002 4.740 -0.000 0.000 0.275 292 N C -0.811 174.851 175.510 0.254 0.000 1.190 292 N CA -0.647 52.540 53.050 0.229 0.000 0.977 292 N CB 1.494 39.995 38.487 0.023 0.000 1.200 292 N HN 0.304 nan 8.380 nan 0.000 0.515 293 V N 1.841 121.832 119.914 0.128 0.000 2.383 293 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 293 V C 0.407 176.534 176.094 0.054 0.000 1.036 293 V CA -0.485 61.939 62.300 0.206 0.000 0.889 293 V CB 0.535 32.524 31.823 0.277 0.000 0.985 293 V HN 0.455 nan 8.190 nan 0.000 0.459 294 I N 6.675 127.297 120.570 0.085 0.000 2.339 294 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 294 I C -0.423 175.729 176.117 0.059 0.000 0.994 294 I CA -0.189 61.122 61.300 0.018 0.000 1.191 294 I CB 1.427 39.429 38.000 0.003 0.000 1.343 294 I HN 0.424 nan 8.210 nan 0.000 0.458 295 L N 6.132 127.386 121.223 0.051 0.000 2.257 295 L HA 0.572 4.912 4.340 -0.000 0.000 0.257 295 L C -0.384 176.524 176.870 0.062 0.000 1.033 295 L CA -0.975 53.908 54.840 0.071 0.000 0.835 295 L CB 1.625 43.755 42.059 0.118 0.000 1.398 295 L HN 0.471 nan 8.230 nan 0.000 0.429 296 N N -0.205 118.533 118.700 0.063 0.000 2.417 296 N HA 0.427 5.167 4.740 -0.000 0.000 0.300 296 N C -0.832 174.725 175.510 0.079 0.000 1.102 296 N CA -0.330 52.758 53.050 0.064 0.000 0.886 296 N CB 2.128 40.645 38.487 0.049 0.000 1.203 296 N HN 0.658 nan 8.380 nan 0.000 0.496 297 T N -1.119 113.479 114.554 0.072 0.000 2.907 297 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 297 T C 1.111 175.851 174.700 0.067 0.000 1.004 297 T CA -0.703 61.440 62.100 0.072 0.000 1.063 297 T CB 0.559 69.461 68.868 0.056 0.000 0.992 297 T HN 0.298 nan 8.240 nan 0.000 0.483 298 I N 0.000 120.613 120.570 0.071 0.000 2.984 298 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 298 I CA 0.000 61.339 61.300 0.065 0.000 1.566 298 I CB 0.000 38.039 38.000 0.066 0.000 1.214 298 I HN 0.000 nan 8.210 nan 0.000 0.494