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 3mas_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKISGGSVVE MQGDEMTRII WELIKEKLIF PYVELDLHSY DLGIENRDAT DATA SEQUENCE NDQVTKDAAE AIKKHNVGVK CATITPDEKR VEEFKLKQMW KSPNGTIRNI DATA SEQUENCE LGGTVFREAI ICKNIPRLVS GWVKPIIIGR HAXXXXXRAT DFVVPGPGKV DATA SEQUENCE EITYTPSDGT QKVTYLVHNF EEGGGVAMGM YNQDKSIEDF AHSSFQMALS DATA SEQUENCE KGWPLYLSTK NTILKKYDGR FKDIFQEIYD KQYKSQFEAQ KIWYEHRLID DATA SEQUENCE DMVAQAMKSE GGFIWACKNY XXXXXXXXXX XXXGSLGMMT SVLVCPDGKT DATA SEQUENCE VEAEAAHGTV TRHYRMYQKG QETSTNPIAS IFAWTRGLAH RAKLDNNKEL DATA SEQUENCE AFFANALEEV SIETIEAGFM TKDLAACIKG LPNVQRSDYL NTFEFMDKLG DATA SEQUENCE ENLKIKLAQA K 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.594 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.504 32.500 0.006 0.000 1.064 4 K N 3.362 123.744 120.400 -0.029 0.000 2.244 4 K HA 0.495 4.808 4.320 -0.012 0.000 0.260 4 K C 0.091 176.667 176.600 -0.041 0.000 0.951 4 K CA -0.627 55.634 56.287 -0.043 0.000 0.826 4 K CB 1.161 33.619 32.500 -0.069 0.000 1.108 4 K HN 0.411 nan 8.250 nan 0.000 0.433 5 I N 1.786 122.324 120.570 -0.054 0.000 2.892 5 I HA -0.060 4.103 4.170 -0.012 0.000 0.287 5 I C 0.338 176.424 176.117 -0.051 0.000 1.205 5 I CA 0.268 61.537 61.300 -0.052 0.000 1.409 5 I CB 0.693 38.641 38.000 -0.086 0.000 1.367 5 I HN 0.619 nan 8.210 nan 0.000 0.597 6 S N 3.127 118.811 115.700 -0.026 0.000 2.474 6 S HA 0.438 4.901 4.470 -0.012 0.000 0.321 6 S C 0.539 175.142 174.600 0.005 0.000 1.080 6 S CA -0.433 57.757 58.200 -0.017 0.000 1.106 6 S CB 1.522 64.715 63.200 -0.011 0.000 0.984 6 S HN 0.846 nan 8.310 nan 0.000 0.464 7 G N 2.159 110.968 108.800 0.016 0.000 2.441 7 G HA2 0.525 4.478 3.960 -0.012 0.000 0.212 7 G HA3 0.525 4.478 3.960 -0.012 0.000 0.212 7 G C 0.906 175.844 174.900 0.063 0.000 1.164 7 G CA 0.251 45.381 45.100 0.050 0.000 0.811 7 G HN 1.712 nan 8.290 nan 0.000 0.535 8 G N -0.844 107.992 108.800 0.060 0.000 2.378 8 G HA2 0.032 3.985 3.960 -0.012 0.000 0.198 8 G HA3 0.032 3.985 3.960 -0.012 0.000 0.198 8 G C -0.222 174.737 174.900 0.098 0.000 1.223 8 G CA 0.132 45.275 45.100 0.071 0.000 1.088 8 G HN 0.792 nan 8.290 nan 0.000 0.530 9 S N -0.491 115.282 115.700 0.123 0.000 2.474 9 S HA 0.582 5.045 4.470 -0.012 0.000 0.276 9 S C -0.146 174.528 174.600 0.123 0.000 1.227 9 S CA 0.012 58.300 58.200 0.148 0.000 1.050 9 S CB 0.530 63.847 63.200 0.196 0.000 0.939 9 S HN 1.403 nan 8.310 nan 0.000 0.490 10 V N 5.949 125.953 119.914 0.151 0.000 2.612 10 V HA 0.310 4.423 4.120 -0.012 0.000 0.301 10 V C -0.450 175.734 176.094 0.150 0.000 1.059 10 V CA -0.889 61.491 62.300 0.134 0.000 0.886 10 V CB 1.956 33.877 31.823 0.164 0.000 1.007 10 V HN 0.627 nan 8.190 nan 0.000 0.426 11 V N 4.437 124.411 119.914 0.100 0.000 2.427 11 V HA 0.306 4.419 4.120 -0.012 0.000 0.268 11 V C 0.344 176.518 176.094 0.134 0.000 1.046 11 V CA 0.061 62.458 62.300 0.162 0.000 0.970 11 V CB 1.162 33.056 31.823 0.118 0.000 1.001 11 V HN 0.909 nan 8.190 nan 0.000 0.476 12 E N 5.698 126.019 120.200 0.202 0.000 2.199 12 E HA 0.591 4.934 4.350 -0.012 0.000 0.269 12 E C -1.357 175.365 176.600 0.202 0.000 0.899 12 E CA -0.835 55.666 56.400 0.169 0.000 0.772 12 E CB 1.764 31.620 29.700 0.260 0.000 1.155 12 E HN 0.618 nan 8.360 nan 0.000 0.408 13 M N 3.265 122.914 119.600 0.082 0.000 2.253 13 M HA 0.261 4.734 4.480 -0.012 0.000 0.314 13 M C -0.550 175.605 176.300 -0.241 0.000 1.019 13 M CA -0.471 54.813 55.300 -0.027 0.000 0.932 13 M CB 2.184 34.722 32.600 -0.104 0.000 1.606 13 M HN 0.293 nan 8.290 nan 0.000 0.430 14 Q N 1.092 120.788 119.800 -0.172 0.000 2.227 14 Q HA 0.721 5.054 4.340 -0.012 0.000 0.245 14 Q C 0.263 176.057 176.000 -0.344 0.000 0.926 14 Q CA -0.702 54.909 55.803 -0.319 0.000 0.895 14 Q CB 1.763 30.469 28.738 -0.052 0.000 1.230 14 Q HN 0.895 nan 8.270 nan 0.000 0.450 15 G N 0.663 109.217 108.800 -0.409 0.000 3.122 15 G HA2 0.375 4.328 3.960 -0.012 0.000 0.180 15 G HA3 0.375 4.328 3.960 -0.012 0.000 0.180 15 G C -0.912 173.865 174.900 -0.205 0.000 1.279 15 G CA -0.382 44.531 45.100 -0.312 0.000 0.987 15 G HN 0.544 nan 8.290 nan 0.000 0.589 16 D N -0.513 119.773 120.400 -0.191 0.000 2.419 16 D HA 0.424 5.057 4.640 -0.012 0.000 0.234 16 D C 0.120 176.281 176.300 -0.233 0.000 1.014 16 D CA -0.180 53.710 54.000 -0.184 0.000 0.919 16 D CB 2.382 43.076 40.800 -0.178 0.000 1.366 16 D HN 0.589 nan 8.370 nan 0.000 0.490 17 E N -0.577 119.382 120.200 -0.402 0.000 3.374 17 E HA -0.339 4.004 4.350 -0.012 0.000 0.319 17 E C 0.960 177.271 176.600 -0.481 0.000 1.492 17 E CA 0.933 56.792 56.400 -0.902 0.000 1.899 17 E CB -0.705 28.594 29.700 -0.669 0.000 1.894 17 E HN 0.358 nan 8.360 nan 0.000 0.484 18 M N 1.035 120.501 119.600 -0.223 0.000 2.202 18 M HA -0.121 4.353 4.480 -0.012 0.000 0.262 18 M C 2.285 178.586 176.300 0.001 0.000 1.063 18 M CA 2.849 58.172 55.300 0.039 0.000 1.097 18 M CB -0.563 32.116 32.600 0.132 0.000 1.382 18 M HN 0.607 nan 8.290 nan 0.000 0.413 19 T N -2.301 112.252 114.554 -0.002 0.000 2.904 19 T HA -0.143 4.200 4.350 -0.012 0.000 0.267 19 T C 1.924 176.684 174.700 0.100 0.000 1.059 19 T CA 1.343 63.486 62.100 0.073 0.000 1.137 19 T CB -0.623 68.284 68.868 0.065 0.000 0.879 19 T HN 0.559 nan 8.240 nan 0.000 0.467 20 R N 0.823 121.329 120.500 0.011 0.000 2.120 20 R HA -0.044 4.289 4.340 -0.012 0.000 0.234 20 R C 2.103 178.488 176.300 0.142 0.000 1.123 20 R CA 1.166 57.298 56.100 0.054 0.000 0.975 20 R CB -0.394 29.894 30.300 -0.020 0.000 0.866 20 R HN 0.339 nan 8.270 nan 0.000 0.446 21 I N 2.052 122.668 120.570 0.078 0.000 2.133 21 I HA -0.264 3.900 4.170 -0.012 0.000 0.238 21 I C 2.563 178.709 176.117 0.048 0.000 1.074 21 I CA 1.417 62.746 61.300 0.048 0.000 1.342 21 I CB -1.101 36.846 38.000 -0.088 0.000 1.053 21 I HN 0.356 nan 8.210 nan 0.000 0.404 22 I N -2.204 118.385 120.570 0.031 0.000 2.493 22 I HA -0.234 3.929 4.170 -0.012 0.000 0.254 22 I C 2.585 178.770 176.117 0.113 0.000 1.160 22 I CA 1.110 62.421 61.300 0.018 0.000 1.445 22 I CB -0.721 37.289 38.000 0.018 0.000 1.086 22 I HN 0.331 nan 8.210 nan 0.000 0.433 23 W N 3.008 124.323 121.300 0.024 0.000 2.363 23 W HA -0.161 4.492 4.660 -0.012 0.000 0.296 23 W C 2.083 178.619 176.519 0.027 0.000 1.212 23 W CA 1.607 59.004 57.345 0.086 0.000 1.260 23 W CB 0.037 29.567 29.460 0.116 0.000 1.131 23 W HN 0.261 nan 8.180 nan 0.000 0.530 24 E N 0.470 120.775 120.200 0.176 0.000 2.216 24 E HA -0.101 4.242 4.350 -0.012 0.000 0.192 24 E C 2.313 178.865 176.600 -0.080 0.000 0.988 24 E CA 0.715 57.143 56.400 0.047 0.000 0.834 24 E CB -0.730 29.049 29.700 0.131 0.000 0.772 24 E HN 0.410 nan 8.360 nan 0.000 0.479 25 L N 0.455 121.643 121.223 -0.058 0.000 2.056 25 L HA -0.114 4.219 4.340 -0.012 0.000 0.207 25 L C 2.465 179.215 176.870 -0.200 0.000 1.078 25 L CA 0.857 55.645 54.840 -0.086 0.000 0.749 25 L CB -0.342 41.679 42.059 -0.063 0.000 0.901 25 L HN 0.082 nan 8.230 nan 0.000 0.433 26 I N -0.313 120.085 120.570 -0.287 0.000 2.179 26 I HA -0.305 3.858 4.170 -0.012 0.000 0.242 26 I C 2.573 178.280 176.117 -0.683 0.000 1.088 26 I CA 1.378 62.407 61.300 -0.452 0.000 1.357 26 I CB -0.290 37.386 38.000 -0.539 0.000 1.051 26 I HN 0.192 nan 8.210 nan 0.000 0.409 27 K N 0.466 120.348 120.400 -0.864 0.000 2.032 27 K HA -0.263 4.050 4.320 -0.012 0.000 0.209 27 K C 2.104 178.158 176.600 -0.911 0.000 1.048 27 K CA 1.897 57.439 56.287 -1.242 0.000 0.927 27 K CB -0.238 31.524 32.500 -1.230 0.000 0.712 27 K HN 0.404 nan 8.250 nan 0.000 0.441 28 E N 1.205 121.130 120.200 -0.459 0.000 2.072 28 E HA -0.168 4.175 4.350 -0.012 0.000 0.190 28 E C 1.632 178.145 176.600 -0.145 0.000 0.982 28 E CA 1.154 57.445 56.400 -0.182 0.000 0.803 28 E CB 0.247 29.906 29.700 -0.068 0.000 0.755 28 E HN 0.168 nan 8.360 nan 0.000 0.453 29 K N -0.257 120.042 120.400 -0.168 0.000 2.168 29 K HA 0.104 4.417 4.320 -0.012 0.000 0.201 29 K C 2.118 178.684 176.600 -0.058 0.000 1.049 29 K CA 0.639 56.866 56.287 -0.100 0.000 0.974 29 K CB 0.333 32.782 32.500 -0.084 0.000 0.792 29 K HN 0.192 nan 8.250 nan 0.000 0.463 30 L N 0.022 121.168 121.223 -0.128 0.000 2.500 30 L HA 0.110 4.443 4.340 -0.012 0.000 0.219 30 L C 1.806 178.747 176.870 0.118 0.000 1.057 30 L CA 0.032 54.866 54.840 -0.010 0.000 0.854 30 L CB 0.040 42.003 42.059 -0.161 0.000 1.078 30 L HN 0.038 nan 8.230 nan 0.000 0.480 31 I N -0.476 119.985 120.570 -0.181 0.000 2.726 31 I HA -0.031 4.132 4.170 -0.012 0.000 0.243 31 I C 2.440 178.540 176.117 -0.029 0.000 1.082 31 I CA 1.243 62.443 61.300 -0.167 0.000 1.447 31 I CB -1.114 36.476 38.000 -0.685 0.000 1.250 31 I HN 0.086 nan 8.210 nan 0.000 0.453 32 F N 1.769 121.588 119.950 -0.220 0.000 2.161 32 F HA -0.139 4.381 4.527 -0.012 0.000 0.300 32 F C -0.252 175.411 175.800 -0.228 0.000 1.089 32 F CA 0.864 58.746 58.000 -0.196 0.000 1.282 32 F CB -1.662 37.236 39.000 -0.171 0.000 1.010 32 F HN 0.153 nan 8.300 nan 0.000 0.485 33 P HA -0.142 nan 4.420 nan 0.000 0.228 33 P C 0.060 176.977 177.300 -0.639 0.000 1.151 33 P CA 1.632 64.472 63.100 -0.434 0.000 0.770 33 P CB -0.196 31.106 31.700 -0.663 0.000 0.786 34 Y N -3.139 117.094 120.300 -0.113 0.000 2.441 34 Y HA 0.222 4.766 4.550 -0.011 0.000 0.266 34 Y C 0.695 176.399 175.900 -0.328 0.000 1.093 34 Y CA -0.248 57.724 58.100 -0.213 0.000 1.246 34 Y CB 0.836 39.145 38.460 -0.251 0.000 1.262 34 Y HN -0.379 nan 8.280 nan 0.000 0.518 35 V N 1.205 121.011 119.914 -0.181 0.000 2.656 35 V HA 0.371 4.484 4.120 -0.012 0.000 0.307 35 V C -0.657 175.393 176.094 -0.073 0.000 1.051 35 V CA -1.120 61.068 62.300 -0.187 0.000 0.893 35 V CB 2.291 33.939 31.823 -0.291 0.000 0.999 35 V HN -0.054 nan 8.190 nan 0.000 0.426 36 E N 4.128 124.284 120.200 -0.073 0.000 2.151 36 E HA 0.678 5.021 4.350 -0.012 0.000 0.275 36 E C -1.303 175.277 176.600 -0.034 0.000 0.936 36 E CA -0.393 55.960 56.400 -0.079 0.000 0.777 36 E CB 2.461 32.109 29.700 -0.088 0.000 1.108 36 E HN 0.492 nan 8.360 nan 0.000 0.401 37 L N 1.654 122.859 121.223 -0.030 0.000 2.381 37 L HA 0.353 4.686 4.340 -0.012 0.000 0.268 37 L C 0.035 176.896 176.870 -0.015 0.000 0.997 37 L CA -0.944 53.913 54.840 0.029 0.000 0.818 37 L CB 1.782 43.923 42.059 0.136 0.000 1.310 37 L HN 0.194 nan 8.230 nan 0.000 0.416 38 D N 3.534 123.936 120.400 0.004 0.000 2.545 38 D HA 0.164 4.797 4.640 -0.012 0.000 0.227 38 D C -0.096 176.156 176.300 -0.079 0.000 1.150 38 D CA 0.330 54.300 54.000 -0.050 0.000 1.046 38 D CB 0.359 41.165 40.800 0.009 0.000 1.098 38 D HN 0.289 nan 8.370 nan 0.000 0.502 39 L N 2.298 123.466 121.223 -0.093 0.000 2.433 39 L HA 0.024 4.357 4.340 -0.012 0.000 0.275 39 L C 0.156 176.913 176.870 -0.190 0.000 1.128 39 L CA -0.219 54.609 54.840 -0.020 0.000 0.875 39 L CB 0.167 42.263 42.059 0.063 0.000 1.171 39 L HN 0.214 nan 8.230 nan 0.000 0.463 40 H N 1.664 120.699 119.070 -0.060 0.000 2.821 40 H HA 0.169 4.718 4.556 -0.011 0.000 0.262 40 H C 0.162 175.447 175.328 -0.071 0.000 1.402 40 H CA -0.347 55.639 56.048 -0.102 0.000 1.293 40 H CB 0.400 30.135 29.762 -0.045 0.000 1.533 40 H HN 0.460 nan 8.280 nan 0.000 0.528 41 S N 2.647 118.275 115.700 -0.120 0.000 2.480 41 S HA 0.461 4.924 4.470 -0.012 0.000 0.286 41 S C -0.778 173.657 174.600 -0.274 0.000 1.180 41 S CA -0.749 57.434 58.200 -0.028 0.000 1.075 41 S CB 0.709 63.955 63.200 0.077 0.000 0.996 41 S HN 0.371 nan 8.310 nan 0.000 0.487 42 Y N 0.765 121.098 120.300 0.055 0.000 2.446 42 Y HA 0.436 4.980 4.550 -0.011 0.000 0.345 42 Y C -0.049 175.843 175.900 -0.013 0.000 0.984 42 Y CA -1.091 57.017 58.100 0.013 0.000 1.058 42 Y CB 1.576 40.032 38.460 -0.007 0.000 1.220 42 Y HN 0.668 nan 8.280 nan 0.000 0.455 43 D N 3.409 123.869 120.400 0.099 0.000 2.479 43 D HA 0.206 4.839 4.640 -0.012 0.000 0.218 43 D C -0.168 176.117 176.300 -0.024 0.000 1.131 43 D CA 0.094 54.108 54.000 0.023 0.000 0.916 43 D CB 0.340 41.145 40.800 0.009 0.000 1.022 43 D HN 0.589 nan 8.370 nan 0.000 0.515 44 L N 2.734 123.919 121.223 -0.064 0.000 2.715 44 L HA 0.301 4.634 4.340 -0.012 0.000 0.238 44 L C 1.364 178.144 176.870 -0.150 0.000 1.212 44 L CA -0.539 54.230 54.840 -0.117 0.000 1.017 44 L CB -0.168 41.809 42.059 -0.138 0.000 1.269 44 L HN 0.303 nan 8.230 nan 0.000 0.452 45 G N -0.090 108.631 108.800 -0.131 0.000 2.491 45 G HA2 0.109 4.062 3.960 -0.012 0.000 0.242 45 G HA3 0.109 4.062 3.960 -0.012 0.000 0.242 45 G C 0.891 175.672 174.900 -0.198 0.000 1.266 45 G CA -0.444 44.565 45.100 -0.152 0.000 0.844 45 G HN 0.136 nan 8.290 nan 0.000 0.571 46 I N 0.812 121.212 120.570 -0.283 0.000 2.264 46 I HA -0.135 4.028 4.170 -0.012 0.000 0.248 46 I C 2.324 178.251 176.117 -0.316 0.000 1.111 46 I CA 1.643 62.714 61.300 -0.382 0.000 1.382 46 I CB -0.165 37.393 38.000 -0.736 0.000 1.060 46 I HN 0.662 nan 8.210 nan 0.000 0.418 47 E N 0.040 120.091 120.200 -0.247 0.000 2.047 47 E HA -0.208 4.135 4.350 -0.012 0.000 0.191 47 E C 2.059 178.611 176.600 -0.080 0.000 0.987 47 E CA 1.441 57.783 56.400 -0.096 0.000 0.799 47 E CB -0.463 29.236 29.700 -0.002 0.000 0.752 47 E HN 0.521 nan 8.360 nan 0.000 0.449 48 N N 0.481 119.123 118.700 -0.097 0.000 2.188 48 N HA -0.108 4.625 4.740 -0.012 0.000 0.184 48 N C 1.563 176.978 175.510 -0.159 0.000 1.018 48 N CA 1.000 53.995 53.050 -0.093 0.000 0.858 48 N CB 0.143 38.587 38.487 -0.071 0.000 0.989 48 N HN -0.008 nan 8.380 nan 0.000 0.426 49 R N -0.122 120.241 120.500 -0.229 0.000 2.073 49 R HA -0.135 4.198 4.340 -0.012 0.000 0.234 49 R C 1.666 177.634 176.300 -0.553 0.000 1.134 49 R CA 1.786 57.651 56.100 -0.393 0.000 0.952 49 R CB -0.489 29.562 30.300 -0.415 0.000 0.850 49 R HN 0.387 nan 8.270 nan 0.000 0.433 50 D N 0.073 120.272 120.400 -0.335 0.000 2.087 50 D HA -0.171 4.462 4.640 -0.012 0.000 0.192 50 D C 1.781 178.056 176.300 -0.041 0.000 0.993 50 D CA 1.824 55.789 54.000 -0.059 0.000 0.828 50 D CB -0.058 40.854 40.800 0.188 0.000 0.968 50 D HN 0.259 nan 8.370 nan 0.000 0.448 51 A N -0.717 122.079 122.820 -0.040 0.000 1.978 51 A HA -0.126 4.187 4.320 -0.012 0.000 0.220 51 A C 2.211 179.765 177.584 -0.049 0.000 1.170 51 A CA 2.377 54.407 52.037 -0.012 0.000 0.636 51 A CB -0.933 18.064 19.000 -0.005 0.000 0.810 51 A HN 0.489 nan 8.150 nan 0.000 0.448 52 T N -4.217 110.260 114.554 -0.128 0.000 3.069 52 T HA 0.141 4.484 4.350 -0.012 0.000 0.252 52 T C 0.343 174.919 174.700 -0.206 0.000 1.053 52 T CA 0.221 62.242 62.100 -0.131 0.000 0.964 52 T CB -0.324 68.469 68.868 -0.125 0.000 1.005 52 T HN 0.407 nan 8.240 nan 0.000 0.532 53 N N 2.312 120.817 118.700 -0.324 0.000 2.727 53 N HA -0.178 4.555 4.740 -0.012 0.000 0.251 53 N C -0.064 175.000 175.510 -0.742 0.000 1.040 53 N CA 1.161 53.892 53.050 -0.532 0.000 0.712 53 N CB -1.754 36.697 38.487 -0.060 0.000 0.912 53 N HN 0.650 nan 8.380 nan 0.000 0.545 54 D N -1.203 118.625 120.400 -0.953 0.000 2.931 54 D HA -0.246 4.387 4.640 -0.012 0.000 0.228 54 D C 1.143 177.255 176.300 -0.313 0.000 1.180 54 D CA 1.755 55.367 54.000 -0.646 0.000 0.784 54 D CB -0.286 40.136 40.800 -0.630 0.000 1.093 54 D HN 0.618 nan 8.370 nan 0.000 0.421 55 Q N -0.326 119.329 119.800 -0.243 0.000 2.187 55 Q HA 0.062 4.395 4.340 -0.012 0.000 0.199 55 Q C 2.046 177.982 176.000 -0.107 0.000 0.957 55 Q CA 1.465 57.189 55.803 -0.131 0.000 0.857 55 Q CB -0.188 28.498 28.738 -0.086 0.000 0.929 55 Q HN 0.412 nan 8.270 nan 0.000 0.453 56 V N -0.113 119.732 119.914 -0.115 0.000 2.392 56 V HA -0.274 3.839 4.120 -0.012 0.000 0.249 56 V C 1.627 177.658 176.094 -0.105 0.000 1.059 56 V CA 2.598 64.866 62.300 -0.054 0.000 1.051 56 V CB -0.619 31.178 31.823 -0.043 0.000 0.658 56 V HN 0.532 nan 8.190 nan 0.000 0.455 57 T N 0.281 114.745 114.554 -0.149 0.000 2.701 57 T HA -0.176 4.167 4.350 -0.012 0.000 0.263 57 T C 1.803 176.405 174.700 -0.164 0.000 1.040 57 T CA 1.990 63.995 62.100 -0.159 0.000 1.147 57 T CB -0.259 68.518 68.868 -0.151 0.000 0.865 57 T HN 0.575 nan 8.240 nan 0.000 0.426 58 K N 1.099 121.419 120.400 -0.133 0.000 2.103 58 K HA -0.114 4.199 4.320 -0.012 0.000 0.207 58 K C 2.051 178.564 176.600 -0.144 0.000 1.048 58 K CA 1.454 57.672 56.287 -0.114 0.000 0.930 58 K CB -0.165 32.288 32.500 -0.077 0.000 0.716 58 K HN 0.223 nan 8.250 nan 0.000 0.444 59 D N 0.829 121.134 120.400 -0.159 0.000 2.117 59 D HA -0.112 4.521 4.640 -0.012 0.000 0.197 59 D C 1.910 177.929 176.300 -0.468 0.000 0.987 59 D CA 1.354 55.239 54.000 -0.191 0.000 0.829 59 D CB -0.207 40.559 40.800 -0.058 0.000 0.961 59 D HN 0.234 nan 8.370 nan 0.000 0.460 60 A N 0.870 123.291 122.820 -0.665 0.000 1.930 60 A HA -0.003 4.310 4.320 -0.012 0.000 0.217 60 A C 2.280 179.610 177.584 -0.422 0.000 1.175 60 A CA 1.974 53.474 52.037 -0.895 0.000 0.627 60 A CB -0.560 18.083 19.000 -0.596 0.000 0.815 60 A HN 0.229 nan 8.150 nan 0.000 0.443 61 A N -0.448 122.210 122.820 -0.269 0.000 1.930 61 A HA -0.148 4.165 4.320 -0.012 0.000 0.217 61 A C 2.038 179.544 177.584 -0.131 0.000 1.175 61 A CA 1.618 53.558 52.037 -0.163 0.000 0.627 61 A CB -0.451 18.475 19.000 -0.124 0.000 0.815 61 A HN 0.633 nan 8.150 nan 0.000 0.443 62 E N -0.025 120.092 120.200 -0.138 0.000 2.204 62 E HA -0.081 4.262 4.350 -0.012 0.000 0.194 62 E C 2.024 178.580 176.600 -0.073 0.000 0.989 62 E CA 0.846 57.193 56.400 -0.089 0.000 0.824 62 E CB -0.163 29.495 29.700 -0.069 0.000 0.756 62 E HN 0.533 nan 8.360 nan 0.000 0.477 63 A N 1.036 123.791 122.820 -0.109 0.000 1.929 63 A HA -0.076 4.237 4.320 -0.012 0.000 0.216 63 A C 2.104 179.717 177.584 0.049 0.000 1.176 63 A CA 0.811 52.851 52.037 0.006 0.000 0.628 63 A CB -0.396 18.580 19.000 -0.039 0.000 0.816 63 A HN 0.270 nan 8.150 nan 0.000 0.444 64 I N -0.576 119.976 120.570 -0.030 0.000 2.252 64 I HA -0.222 3.941 4.170 -0.012 0.000 0.245 64 I C 2.451 178.566 176.117 -0.004 0.000 1.102 64 I CA 1.659 62.958 61.300 -0.001 0.000 1.385 64 I CB -0.297 37.682 38.000 -0.035 0.000 1.064 64 I HN 0.315 nan 8.210 nan 0.000 0.414 65 K N 1.460 121.841 120.400 -0.032 0.000 2.218 65 K HA -0.255 4.058 4.320 -0.012 0.000 0.205 65 K C 2.158 178.726 176.600 -0.053 0.000 1.046 65 K CA 1.599 57.865 56.287 -0.035 0.000 0.933 65 K CB 0.033 32.508 32.500 -0.043 0.000 0.728 65 K HN 0.218 nan 8.250 nan 0.000 0.454 66 K N -1.103 119.246 120.400 -0.086 0.000 2.168 66 K HA -0.040 4.273 4.320 -0.012 0.000 0.201 66 K C 1.348 177.775 176.600 -0.288 0.000 1.049 66 K CA 0.643 56.808 56.287 -0.205 0.000 0.974 66 K CB 0.182 32.505 32.500 -0.295 0.000 0.792 66 K HN 0.255 nan 8.250 nan 0.000 0.463 67 H N 0.407 119.431 119.070 -0.076 0.000 2.551 67 H HA 0.178 4.727 4.556 -0.012 0.000 0.271 67 H C 0.080 175.401 175.328 -0.012 0.000 0.984 67 H CA 0.334 56.339 56.048 -0.072 0.000 1.164 67 H CB 0.748 30.413 29.762 -0.162 0.000 1.437 67 H HN 0.339 nan 8.280 nan 0.000 0.550 68 N N -0.169 118.583 118.700 0.087 0.000 2.951 68 N HA -0.167 4.566 4.740 -0.012 0.000 0.213 68 N C -0.179 175.416 175.510 0.141 0.000 0.877 68 N CA 1.004 54.116 53.050 0.102 0.000 1.042 68 N CB -0.981 37.570 38.487 0.106 0.000 1.005 68 N HN 0.076 nan 8.380 nan 0.000 0.604 69 V N 0.113 120.106 119.914 0.132 0.000 2.531 69 V HA 0.834 4.947 4.120 -0.012 0.000 0.301 69 V C 0.500 176.632 176.094 0.064 0.000 1.034 69 V CA -0.264 62.108 62.300 0.120 0.000 0.865 69 V CB 1.904 33.815 31.823 0.147 0.000 0.995 69 V HN 0.318 nan 8.190 nan 0.000 0.424 70 G N 2.834 111.647 108.800 0.021 0.000 2.707 70 G HA2 0.649 4.602 3.960 -0.012 0.000 0.299 70 G HA3 0.649 4.602 3.960 -0.012 0.000 0.299 70 G C -1.099 173.766 174.900 -0.058 0.000 1.442 70 G CA -0.571 44.521 45.100 -0.013 0.000 1.009 70 G HN 1.022 nan 8.290 nan 0.000 0.515 71 V N -0.273 119.576 119.914 -0.110 0.000 2.409 71 V HA 0.818 4.931 4.120 -0.012 0.000 0.291 71 V C -0.373 175.678 176.094 -0.072 0.000 1.020 71 V CA -1.212 60.988 62.300 -0.166 0.000 0.848 71 V CB 1.383 32.893 31.823 -0.521 0.000 0.990 71 V HN 0.731 nan 8.190 nan 0.000 0.430 72 K N 4.124 124.468 120.400 -0.094 0.000 2.259 72 K HA 0.666 4.979 4.320 -0.012 0.000 0.252 72 K C -0.867 175.339 176.600 -0.656 0.000 0.936 72 K CA -0.519 55.591 56.287 -0.295 0.000 0.810 72 K CB 1.856 34.225 32.500 -0.218 0.000 1.143 72 K HN 0.984 nan 8.250 nan 0.000 0.427 73 C N 3.324 121.944 119.300 -1.133 0.000 2.405 73 C HA 0.657 5.110 4.460 -0.012 0.000 0.365 73 C C 0.463 175.118 174.990 -0.557 0.000 1.233 73 C CA -0.534 57.728 59.018 -1.259 0.000 2.230 73 C CB -0.096 26.606 27.740 -1.730 0.000 2.443 73 C HN 0.914 nan 8.230 nan 0.000 0.556 74 A N 4.255 126.866 122.820 -0.348 0.000 2.540 74 A HA 0.478 4.791 4.320 -0.012 0.000 0.239 74 A C 0.529 177.990 177.584 -0.206 0.000 1.061 74 A CA 0.821 52.729 52.037 -0.215 0.000 0.758 74 A CB -0.123 18.814 19.000 -0.106 0.000 0.991 74 A HN 1.228 nan 8.150 nan 0.000 0.502 75 T N 0.661 115.113 114.554 -0.170 0.000 2.861 75 T HA 0.597 4.940 4.350 -0.012 0.000 0.287 75 T C -0.199 174.435 174.700 -0.109 0.000 1.003 75 T CA -0.598 61.408 62.100 -0.157 0.000 0.977 75 T CB 0.687 69.454 68.868 -0.168 0.000 0.996 75 T HN 0.449 nan 8.240 nan 0.000 0.448 76 I N 3.018 123.524 120.570 -0.106 0.000 2.741 76 I HA 0.060 4.223 4.170 -0.012 0.000 0.288 76 I C 0.579 176.670 176.117 -0.044 0.000 1.192 76 I CA 0.422 61.685 61.300 -0.062 0.000 1.426 76 I CB 0.375 38.332 38.000 -0.071 0.000 1.367 76 I HN 0.700 nan 8.210 nan 0.000 0.563 77 T N 8.054 122.600 114.554 -0.014 0.000 2.738 77 T HA 0.304 4.647 4.350 -0.012 0.000 0.298 77 T C -2.179 172.540 174.700 0.032 0.000 0.962 77 T CA -1.190 60.913 62.100 0.005 0.000 0.972 77 T CB 0.836 69.702 68.868 -0.004 0.000 0.928 77 T HN 0.316 nan 8.240 nan 0.000 0.474 78 P HA 0.235 nan 4.420 nan 0.000 0.268 78 P C -0.502 176.825 177.300 0.045 0.000 1.204 78 P CA -0.308 62.834 63.100 0.070 0.000 0.768 78 P CB 0.603 32.356 31.700 0.089 0.000 0.842 79 D N -0.027 120.403 120.400 0.050 0.000 2.726 79 D HA 0.164 4.797 4.640 -0.012 0.000 0.241 79 D C 0.811 177.126 176.300 0.025 0.000 1.150 79 D CA -0.424 53.592 54.000 0.027 0.000 1.089 79 D CB 0.136 40.952 40.800 0.026 0.000 1.260 79 D HN 0.205 nan 8.370 nan 0.000 0.637 80 E N -0.574 119.635 120.200 0.014 0.000 2.152 80 E HA -0.110 4.233 4.350 -0.012 0.000 0.192 80 E C 1.500 178.113 176.600 0.022 0.000 0.983 80 E CA 0.936 57.341 56.400 0.009 0.000 0.818 80 E CB -0.057 29.643 29.700 0.000 0.000 0.758 80 E HN 0.267 nan 8.360 nan 0.000 0.467 81 K N 0.579 120.998 120.400 0.031 0.000 2.103 81 K HA -0.018 4.295 4.320 -0.012 0.000 0.204 81 K C 2.051 178.687 176.600 0.060 0.000 1.052 81 K CA 0.621 56.928 56.287 0.034 0.000 0.945 81 K CB -0.008 32.511 32.500 0.032 0.000 0.722 81 K HN -0.096 nan 8.250 nan 0.000 0.443 82 R N 0.426 120.987 120.500 0.102 0.000 2.070 82 R HA -0.022 4.311 4.340 -0.012 0.000 0.233 82 R C 2.248 178.676 176.300 0.214 0.000 1.137 82 R CA 1.020 57.242 56.100 0.205 0.000 0.945 82 R CB -1.188 29.238 30.300 0.209 0.000 0.845 82 R HN 0.049 nan 8.270 nan 0.000 0.430 83 V N 1.808 121.796 119.914 0.123 0.000 2.324 83 V HA -0.258 3.855 4.120 -0.012 0.000 0.250 83 V C 2.166 178.308 176.094 0.081 0.000 1.060 83 V CA 2.010 64.362 62.300 0.088 0.000 1.042 83 V CB -0.455 31.375 31.823 0.011 0.000 0.650 83 V HN 0.414 nan 8.190 nan 0.000 0.450 84 E N -0.521 119.709 120.200 0.050 0.000 2.107 84 E HA -0.212 4.131 4.350 -0.012 0.000 0.191 84 E C 2.271 178.875 176.600 0.005 0.000 0.982 84 E CA 1.061 57.475 56.400 0.024 0.000 0.809 84 E CB -0.091 29.614 29.700 0.008 0.000 0.756 84 E HN 0.701 nan 8.360 nan 0.000 0.459 85 E N 0.371 120.562 120.200 -0.015 0.000 2.028 85 E HA -0.150 4.193 4.350 -0.012 0.000 0.191 85 E C 1.225 177.690 176.600 -0.226 0.000 0.988 85 E CA 0.954 57.256 56.400 -0.162 0.000 0.799 85 E CB -0.001 29.537 29.700 -0.271 0.000 0.755 85 E HN 0.209 nan 8.360 nan 0.000 0.447 86 F N 0.611 120.593 119.950 0.054 0.000 2.765 86 F HA 0.213 4.733 4.527 -0.011 0.000 0.302 86 F C 0.439 176.277 175.800 0.062 0.000 1.111 86 F CA 0.090 58.128 58.000 0.064 0.000 1.359 86 F CB 0.470 39.517 39.000 0.078 0.000 1.097 86 F HN -0.117 nan 8.300 nan 0.000 0.577 87 K N 0.629 121.129 120.400 0.167 0.000 3.069 87 K HA -0.226 4.087 4.320 -0.012 0.000 0.267 87 K C -0.049 176.635 176.600 0.139 0.000 1.082 87 K CA 0.228 56.585 56.287 0.117 0.000 0.782 87 K CB -2.340 30.216 32.500 0.094 0.000 1.230 87 K HN 0.370 nan 8.250 nan 0.000 0.488 88 L N 1.241 122.568 121.223 0.174 0.000 2.516 88 L HA -0.091 4.242 4.340 -0.012 0.000 0.288 88 L C 1.691 178.596 176.870 0.058 0.000 1.246 88 L CA 0.686 55.625 54.840 0.165 0.000 0.844 88 L CB 0.105 42.251 42.059 0.146 0.000 1.106 88 L HN 0.208 nan 8.230 nan 0.000 0.509 89 K N 1.807 122.243 120.400 0.061 0.000 2.570 89 K HA 0.294 4.607 4.320 -0.012 0.000 0.210 89 K C -0.136 176.300 176.600 -0.272 0.000 1.048 89 K CA -0.299 55.969 56.287 -0.030 0.000 1.167 89 K CB 0.584 33.132 32.500 0.079 0.000 0.892 89 K HN 0.620 nan 8.250 nan 0.000 0.480 90 Q N 0.529 120.037 119.800 -0.487 0.000 2.920 90 Q HA 0.101 4.434 4.340 -0.012 0.000 0.255 90 Q C -1.845 173.656 176.000 -0.832 0.000 0.976 90 Q CA -0.369 54.965 55.803 -0.781 0.000 0.862 90 Q CB 1.136 29.061 28.738 -1.355 0.000 1.952 90 Q HN 0.363 nan 8.270 nan 0.000 0.489 91 M N 3.563 122.846 119.600 -0.528 0.000 2.664 91 M HA 0.314 4.787 4.480 -0.012 0.000 0.332 91 M C -1.372 174.781 176.300 -0.246 0.000 1.354 91 M CA -0.310 54.804 55.300 -0.310 0.000 1.399 91 M CB 0.187 32.697 32.600 -0.149 0.000 1.224 91 M HN 0.435 nan 8.290 nan 0.000 0.479 92 W N 4.173 125.463 121.300 -0.017 0.000 2.193 92 W HA 0.117 4.770 4.660 -0.012 0.000 0.338 92 W C 0.469 176.968 176.519 -0.033 0.000 1.310 92 W CA -0.475 56.854 57.345 -0.028 0.000 1.243 92 W CB 0.164 29.600 29.460 -0.039 0.000 1.165 92 W HN 0.407 nan 8.180 nan 0.000 0.566 93 K N 1.694 122.220 120.400 0.211 0.000 2.336 93 K HA 0.095 4.408 4.320 -0.012 0.000 0.262 93 K C 0.560 177.201 176.600 0.068 0.000 0.992 93 K CA -0.496 55.849 56.287 0.097 0.000 0.927 93 K CB 0.458 32.998 32.500 0.067 0.000 0.956 93 K HN 0.395 nan 8.250 nan 0.000 0.495 94 S N 2.526 118.240 115.700 0.023 0.000 2.596 94 S HA 0.014 4.477 4.470 -0.012 0.000 0.298 94 S C -1.443 173.142 174.600 -0.026 0.000 1.255 94 S CA -1.327 56.869 58.200 -0.007 0.000 1.083 94 S CB 0.309 63.494 63.200 -0.025 0.000 0.837 94 S HN 0.361 nan 8.310 nan 0.000 0.499 95 P HA -0.157 nan 4.420 nan 0.000 0.216 95 P C 1.167 178.420 177.300 -0.079 0.000 1.153 95 P CA 1.302 64.358 63.100 -0.074 0.000 0.858 95 P CB -0.100 31.538 31.700 -0.103 0.000 0.789 96 N N -0.111 118.540 118.700 -0.081 0.000 2.061 96 N HA -0.140 4.593 4.740 -0.012 0.000 0.193 96 N C 2.103 177.569 175.510 -0.072 0.000 1.030 96 N CA 1.896 54.896 53.050 -0.083 0.000 0.856 96 N CB -1.159 37.278 38.487 -0.084 0.000 1.023 96 N HN 0.226 nan 8.380 nan 0.000 0.424 97 G N 0.784 109.548 108.800 -0.060 0.000 2.433 97 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.216 97 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.216 97 G C 1.625 176.496 174.900 -0.050 0.000 1.186 97 G CA 1.518 46.586 45.100 -0.054 0.000 0.779 97 G HN 0.255 nan 8.290 nan 0.000 0.543 98 T N 1.504 116.031 114.554 -0.045 0.000 2.665 98 T HA -0.130 4.213 4.350 -0.012 0.000 0.268 98 T C 2.382 177.047 174.700 -0.058 0.000 1.035 98 T CA 1.334 63.407 62.100 -0.044 0.000 1.151 98 T CB -0.213 68.627 68.868 -0.047 0.000 0.862 98 T HN 0.276 nan 8.240 nan 0.000 0.438 99 I N 0.310 120.837 120.570 -0.071 0.000 2.252 99 I HA -0.146 4.017 4.170 -0.012 0.000 0.245 99 I C 2.809 178.886 176.117 -0.065 0.000 1.102 99 I CA 1.233 62.487 61.300 -0.078 0.000 1.385 99 I CB -0.336 37.609 38.000 -0.090 0.000 1.064 99 I HN 0.114 nan 8.210 nan 0.000 0.414 100 R N 1.025 121.486 120.500 -0.065 0.000 2.070 100 R HA -0.138 4.195 4.340 -0.012 0.000 0.233 100 R C 2.080 178.349 176.300 -0.052 0.000 1.137 100 R CA 1.972 58.035 56.100 -0.062 0.000 0.945 100 R CB -0.498 29.758 30.300 -0.073 0.000 0.845 100 R HN 0.468 nan 8.270 nan 0.000 0.430 101 N N 0.134 118.805 118.700 -0.048 0.000 2.192 101 N HA -0.189 4.544 4.740 -0.012 0.000 0.188 101 N C 1.694 177.186 175.510 -0.030 0.000 1.013 101 N CA 1.152 54.180 53.050 -0.037 0.000 0.863 101 N CB -0.117 38.352 38.487 -0.030 0.000 0.990 101 N HN 0.238 nan 8.380 nan 0.000 0.430 102 I N 0.405 120.953 120.570 -0.036 0.000 2.400 102 I HA -0.128 4.035 4.170 -0.012 0.000 0.248 102 I C 1.810 177.909 176.117 -0.030 0.000 1.109 102 I CA 0.780 62.059 61.300 -0.034 0.000 1.425 102 I CB 0.050 38.023 38.000 -0.046 0.000 1.094 102 I HN 0.099 nan 8.210 nan 0.000 0.425 103 L N -0.012 121.191 121.223 -0.034 0.000 2.354 103 L HA 0.279 4.612 4.340 -0.012 0.000 0.212 103 L C 1.344 178.206 176.870 -0.014 0.000 1.091 103 L CA 0.382 55.206 54.840 -0.025 0.000 0.828 103 L CB -0.699 41.342 42.059 -0.031 0.000 0.973 103 L HN 0.415 nan 8.230 nan 0.000 0.461 104 G N 0.006 108.793 108.800 -0.021 0.000 2.697 104 G HA2 0.089 4.042 3.960 -0.012 0.000 0.240 104 G HA3 0.089 4.042 3.960 -0.012 0.000 0.240 104 G C 0.274 175.170 174.900 -0.008 0.000 1.346 104 G CA -0.225 44.866 45.100 -0.015 0.000 0.887 104 G HN 0.887 nan 8.290 nan 0.000 0.569 105 G N -3.352 105.453 108.800 0.008 0.000 2.631 105 G HA2 0.470 4.423 3.960 -0.012 0.000 0.504 105 G HA3 0.470 4.423 3.960 -0.012 0.000 0.504 105 G C -0.292 174.605 174.900 -0.005 0.000 1.306 105 G CA 0.437 45.558 45.100 0.035 0.000 0.897 105 G HN 2.115 nan 8.290 nan 0.000 0.520 106 T N 0.047 114.618 114.554 0.028 0.000 2.829 106 T HA 0.613 4.956 4.350 -0.012 0.000 0.280 106 T C 0.307 174.893 174.700 -0.189 0.000 0.999 106 T CA -0.328 61.708 62.100 -0.108 0.000 0.983 106 T CB 1.856 70.695 68.868 -0.047 0.000 0.968 106 T HN 0.940 nan 8.240 nan 0.000 0.446 107 V N 3.604 123.328 119.914 -0.317 0.000 2.567 107 V HA 0.519 4.632 4.120 -0.012 0.000 0.289 107 V C -0.811 175.016 176.094 -0.444 0.000 1.049 107 V CA -0.542 61.616 62.300 -0.237 0.000 0.969 107 V CB 0.643 32.364 31.823 -0.170 0.000 0.995 107 V HN 0.769 nan 8.190 nan 0.000 0.471 108 F N 3.672 123.616 119.950 -0.011 0.000 2.499 108 F HA 0.607 5.127 4.527 -0.013 0.000 0.333 108 F C 0.497 176.279 175.800 -0.029 0.000 1.138 108 F CA -0.662 57.335 58.000 -0.004 0.000 0.945 108 F CB 1.498 40.513 39.000 0.024 0.000 1.181 108 F HN 0.322 nan 8.300 nan 0.000 0.435 109 R N 1.982 122.531 120.500 0.081 0.000 2.486 109 R HA 0.610 4.943 4.340 -0.012 0.000 0.286 109 R C -0.802 175.499 176.300 0.003 0.000 0.999 109 R CA -0.909 55.200 56.100 0.014 0.000 0.993 109 R CB 2.101 32.372 30.300 -0.048 0.000 1.084 109 R HN 0.652 nan 8.270 nan 0.000 0.487 110 E N 1.476 121.660 120.200 -0.026 0.000 2.307 110 E HA 0.325 4.668 4.350 -0.012 0.000 0.280 110 E C -1.668 174.873 176.600 -0.098 0.000 0.900 110 E CA -0.643 55.719 56.400 -0.064 0.000 0.790 110 E CB 1.804 31.492 29.700 -0.019 0.000 1.261 110 E HN 0.742 nan 8.360 nan 0.000 0.405 111 A N 4.823 127.564 122.820 -0.131 0.000 2.409 111 A HA 0.371 4.684 4.320 -0.012 0.000 0.267 111 A C -0.118 177.371 177.584 -0.159 0.000 1.127 111 A CA -0.386 51.573 52.037 -0.130 0.000 0.795 111 A CB -0.020 18.915 19.000 -0.109 0.000 1.061 111 A HN 0.565 nan 8.150 nan 0.000 0.502 112 I N 3.171 123.610 120.570 -0.218 0.000 2.517 112 I HA 0.044 4.207 4.170 -0.012 0.000 0.285 112 I C 0.315 176.341 176.117 -0.151 0.000 1.106 112 I CA 0.739 61.868 61.300 -0.285 0.000 1.402 112 I CB 0.297 37.947 38.000 -0.583 0.000 1.399 112 I HN 0.445 nan 8.210 nan 0.000 0.535 113 I N 5.804 126.319 120.570 -0.091 0.000 2.396 113 I HA 0.295 4.458 4.170 -0.012 0.000 0.292 113 I C -0.440 175.679 176.117 0.004 0.000 0.999 113 I CA -0.274 61.009 61.300 -0.029 0.000 1.310 113 I CB 1.022 39.015 38.000 -0.013 0.000 1.404 113 I HN 0.493 nan 8.210 nan 0.000 0.496 114 C N 4.966 124.278 119.300 0.020 0.000 2.561 114 C HA 0.275 4.728 4.460 -0.012 0.000 0.319 114 C C 1.399 176.414 174.990 0.041 0.000 1.198 114 C CA -0.740 58.301 59.018 0.038 0.000 1.665 114 C CB 1.889 29.653 27.740 0.041 0.000 2.258 114 C HN 0.794 nan 8.230 nan 0.000 0.493 115 K N 1.832 122.258 120.400 0.045 0.000 2.217 115 K HA -0.050 4.263 4.320 -0.012 0.000 0.202 115 K C 1.599 178.218 176.600 0.032 0.000 1.051 115 K CA 1.134 57.445 56.287 0.041 0.000 0.952 115 K CB 0.016 32.540 32.500 0.041 0.000 0.736 115 K HN 0.750 nan 8.250 nan 0.000 0.453 116 N N 0.224 118.942 118.700 0.030 0.000 2.322 116 N HA -0.034 4.700 4.740 -0.012 0.000 0.194 116 N C -0.467 175.054 175.510 0.018 0.000 1.126 116 N CA 0.255 53.317 53.050 0.020 0.000 0.845 116 N CB 0.318 38.814 38.487 0.015 0.000 0.976 116 N HN -0.038 nan 8.380 nan 0.000 0.475 117 I N 1.601 122.185 120.570 0.023 0.000 2.406 117 I HA 0.418 4.581 4.170 -0.012 0.000 0.290 117 I C -2.428 173.705 176.117 0.026 0.000 0.999 117 I CA -2.706 58.605 61.300 0.019 0.000 1.124 117 I CB 1.479 39.488 38.000 0.015 0.000 1.289 117 I HN -0.236 nan 8.210 nan 0.000 0.441 118 P HA 0.232 nan 4.420 nan 0.000 0.268 118 P C -0.591 176.735 177.300 0.043 0.000 1.204 118 P CA -0.167 62.945 63.100 0.021 0.000 0.768 118 P CB 0.547 32.251 31.700 0.006 0.000 0.842 119 R N 1.938 122.474 120.500 0.060 0.000 2.810 119 R HA 0.424 4.757 4.340 -0.012 0.000 0.245 119 R C 0.943 177.274 176.300 0.052 0.000 1.168 119 R CA -0.839 55.342 56.100 0.134 0.000 1.096 119 R CB -0.714 29.748 30.300 0.271 0.000 1.259 119 R HN 0.182 nan 8.270 nan 0.000 0.518 120 L N 0.075 121.359 121.223 0.102 0.000 2.027 120 L HA 0.109 4.442 4.340 -0.012 0.000 0.206 120 L C 0.031 176.660 176.870 -0.402 0.000 1.074 120 L CA 1.606 56.395 54.840 -0.086 0.000 0.745 120 L CB 0.234 42.342 42.059 0.082 0.000 0.898 120 L HN 0.323 nan 8.230 nan 0.000 0.433 121 V N -0.280 119.088 119.914 -0.909 0.000 2.350 121 V HA 0.159 4.272 4.120 -0.012 0.000 0.276 121 V C 1.323 177.124 176.094 -0.488 0.000 1.028 121 V CA -0.123 61.637 62.300 -0.900 0.000 0.860 121 V CB 1.136 31.994 31.823 -1.608 0.000 0.990 121 V HN 0.197 nan 8.190 nan 0.000 0.453 122 S N 3.850 119.393 115.700 -0.261 0.000 2.528 122 S HA -0.095 4.368 4.470 -0.012 0.000 0.244 122 S C 1.936 176.487 174.600 -0.082 0.000 0.982 122 S CA 1.183 59.312 58.200 -0.119 0.000 0.953 122 S CB 0.008 63.157 63.200 -0.086 0.000 0.754 122 S HN 0.999 nan 8.310 nan 0.000 0.529 123 G N -0.165 108.547 108.800 -0.147 0.000 2.603 123 G HA2 -0.037 3.916 3.960 -0.012 0.000 0.214 123 G HA3 -0.037 3.916 3.960 -0.012 0.000 0.214 123 G C -0.053 174.903 174.900 0.094 0.000 1.140 123 G CA -0.437 44.633 45.100 -0.049 0.000 0.800 123 G HN 0.378 nan 8.290 nan 0.000 0.533 124 W N 1.288 122.584 121.300 -0.007 0.000 2.591 124 W HA 0.353 5.006 4.660 -0.013 0.000 0.330 124 W C 0.571 177.076 176.519 -0.023 0.000 1.435 124 W CA -0.744 56.590 57.345 -0.018 0.000 1.350 124 W CB 0.361 29.805 29.460 -0.026 0.000 1.434 124 W HN -0.115 nan 8.180 nan 0.000 0.553 125 V N 2.139 122.165 119.914 0.187 0.000 3.359 125 V HA 0.071 4.184 4.120 -0.012 0.000 0.245 125 V C 0.495 176.611 176.094 0.037 0.000 1.247 125 V CA 0.538 62.897 62.300 0.098 0.000 1.145 125 V CB -0.032 31.841 31.823 0.083 0.000 0.906 125 V HN 0.070 nan 8.190 nan 0.000 0.464 126 K N 1.101 121.484 120.400 -0.028 0.000 2.164 126 K HA 0.534 4.847 4.320 -0.012 0.000 0.258 126 K C -2.867 173.530 176.600 -0.338 0.000 0.951 126 K CA -2.566 53.626 56.287 -0.159 0.000 0.844 126 K CB 1.560 33.920 32.500 -0.232 0.000 1.099 126 K HN 0.008 nan 8.250 nan 0.000 0.435 127 P HA 0.129 nan 4.420 nan 0.000 0.270 127 P C -0.719 176.191 177.300 -0.650 0.000 1.223 127 P CA 0.111 62.971 63.100 -0.400 0.000 0.785 127 P CB 0.436 32.035 31.700 -0.168 0.000 0.923 128 I N 2.580 122.778 120.570 -0.620 0.000 2.437 128 I HA 0.246 4.409 4.170 -0.012 0.000 0.279 128 I C -0.319 175.543 176.117 -0.425 0.000 1.028 128 I CA -0.812 60.035 61.300 -0.756 0.000 1.142 128 I CB 0.881 38.289 38.000 -0.986 0.000 1.266 128 I HN 0.116 nan 8.210 nan 0.000 0.461 129 I N 7.311 127.727 120.570 -0.256 0.000 2.416 129 I HA 0.242 4.405 4.170 -0.012 0.000 0.288 129 I C 0.190 176.353 176.117 0.077 0.000 1.051 129 I CA 0.329 61.617 61.300 -0.020 0.000 1.375 129 I CB 0.310 38.365 38.000 0.092 0.000 1.407 129 I HN 0.327 nan 8.210 nan 0.000 0.516 130 I N 5.183 125.797 120.570 0.074 0.000 2.474 130 I HA 0.633 4.796 4.170 -0.012 0.000 0.294 130 I C 0.407 176.557 176.117 0.055 0.000 1.005 130 I CA -0.517 60.800 61.300 0.030 0.000 1.113 130 I CB 1.988 39.866 38.000 -0.204 0.000 1.289 130 I HN 0.679 nan 8.210 nan 0.000 0.436 131 G N 5.816 114.628 108.800 0.020 0.000 2.782 131 G HA2 0.513 4.466 3.960 -0.012 0.000 0.289 131 G HA3 0.513 4.466 3.960 -0.012 0.000 0.289 131 G C -0.627 174.206 174.900 -0.113 0.000 1.463 131 G CA -0.578 44.357 45.100 -0.274 0.000 1.019 131 G HN 0.496 nan 8.290 nan 0.000 0.536 132 R N 0.270 120.631 120.500 -0.232 0.000 2.543 132 R HA 0.355 4.688 4.340 -0.012 0.000 0.268 132 R C -0.773 175.296 176.300 -0.385 0.000 1.067 132 R CA -0.797 55.172 56.100 -0.218 0.000 1.142 132 R CB 1.061 31.224 30.300 -0.228 0.000 1.110 132 R HN 0.639 nan 8.270 nan 0.000 0.549 133 H N 0.346 119.086 119.070 -0.550 0.000 2.673 133 H HA 0.393 4.943 4.556 -0.010 0.000 0.293 133 H C -0.668 174.406 175.328 -0.424 0.000 1.065 133 H CA -0.225 55.377 56.048 -0.743 0.000 1.236 133 H CB 0.600 29.858 29.762 -0.840 0.000 1.389 133 H HN 0.709 nan 8.280 nan 0.000 0.481 141 A N 0.276 123.086 122.820 -0.017 0.000 2.512 141 A HA 0.510 4.823 4.320 -0.012 0.000 0.294 141 A C -1.172 176.472 177.584 0.102 0.000 1.054 141 A CA -0.341 51.720 52.037 0.039 0.000 0.756 141 A CB 1.667 20.671 19.000 0.007 0.000 1.293 141 A HN 0.566 nan 8.150 nan 0.000 0.395 142 T N 1.629 116.281 114.554 0.164 0.000 2.749 142 T HA 0.547 4.890 4.350 -0.012 0.000 0.295 142 T C -0.575 174.253 174.700 0.212 0.000 0.936 142 T CA -0.077 62.132 62.100 0.182 0.000 1.060 142 T CB 0.045 69.034 68.868 0.202 0.000 0.904 142 T HN 0.769 nan 8.240 nan 0.000 0.500 143 D N 4.053 124.566 120.400 0.188 0.000 2.457 143 D HA 0.587 5.220 4.640 -0.012 0.000 0.240 143 D C -0.565 175.880 176.300 0.242 0.000 1.041 143 D CA -0.683 53.403 54.000 0.144 0.000 0.861 143 D CB 1.699 42.519 40.800 0.033 0.000 1.394 143 D HN 0.596 nan 8.370 nan 0.000 0.473 144 F N -1.629 118.340 119.950 0.031 0.000 2.662 144 F HA 0.619 5.139 4.527 -0.012 0.000 0.312 144 F C -1.617 174.185 175.800 0.002 0.000 1.113 144 F CA -1.314 56.696 58.000 0.016 0.000 0.951 144 F CB 1.182 40.193 39.000 0.019 0.000 1.344 144 F HN 0.113 nan 8.300 nan 0.000 0.462 145 V N 2.426 122.417 119.914 0.129 0.000 2.439 145 V HA 0.419 4.532 4.120 -0.012 0.000 0.282 145 V C -0.284 175.832 176.094 0.036 0.000 1.039 145 V CA -0.853 61.447 62.300 0.002 0.000 0.913 145 V CB 1.338 33.169 31.823 0.013 0.000 0.983 145 V HN 0.679 nan 8.190 nan 0.000 0.460 146 V N 8.180 128.019 119.914 -0.126 0.000 2.368 146 V HA 0.195 4.308 4.120 -0.012 0.000 0.266 146 V C -1.371 174.604 176.094 -0.198 0.000 1.045 146 V CA -1.025 61.149 62.300 -0.211 0.000 0.899 146 V CB 1.248 32.689 31.823 -0.638 0.000 1.006 146 V HN 0.792 nan 8.190 nan 0.000 0.470 147 P HA 0.018 nan 4.420 nan 0.000 0.216 147 P C 0.918 178.147 177.300 -0.119 0.000 1.153 147 P CA 1.491 64.542 63.100 -0.083 0.000 0.848 147 P CB 0.008 31.684 31.700 -0.040 0.000 0.787 148 G N 0.132 108.828 108.800 -0.174 0.000 2.901 148 G HA2 -0.130 3.824 3.960 -0.012 0.000 0.654 148 G HA3 -0.130 3.824 3.960 -0.012 0.000 0.654 148 G C -2.379 172.499 174.900 -0.037 0.000 1.550 148 G CA -0.352 44.642 45.100 -0.178 0.000 0.978 148 G HN 0.149 nan 8.290 nan 0.000 0.566 149 P HA 0.672 nan 4.420 nan 0.000 0.329 149 P C 0.658 178.018 177.300 0.099 0.000 1.319 149 P CA 0.869 64.034 63.100 0.108 0.000 0.742 149 P CB 0.526 32.319 31.700 0.155 0.000 1.564 150 G N -1.519 107.403 108.800 0.202 0.000 2.335 150 G HA2 0.030 3.983 3.960 -0.012 0.000 0.592 150 G HA3 0.030 3.983 3.960 -0.012 0.000 0.592 150 G C -1.550 173.514 174.900 0.273 0.000 1.442 150 G CA -0.928 44.276 45.100 0.172 0.000 0.976 150 G HN 0.440 nan 8.290 nan 0.000 0.652 151 K N 0.210 120.716 120.400 0.177 0.000 2.316 151 K HA 0.474 4.787 4.320 -0.012 0.000 0.289 151 K C 0.116 176.847 176.600 0.218 0.000 1.070 151 K CA -0.382 56.005 56.287 0.168 0.000 0.928 151 K CB 1.557 34.111 32.500 0.091 0.000 1.039 151 K HN 0.332 nan 8.250 nan 0.000 0.480 152 V N 5.165 125.260 119.914 0.302 0.000 2.333 152 V HA 0.120 4.233 4.120 -0.012 0.000 0.274 152 V C -0.151 176.087 176.094 0.241 0.000 1.028 152 V CA -0.516 61.979 62.300 0.324 0.000 0.851 152 V CB 0.766 32.877 31.823 0.481 0.000 1.000 152 V HN 0.745 nan 8.190 nan 0.000 0.456 153 E N 5.764 126.085 120.200 0.202 0.000 2.256 153 E HA 0.632 4.976 4.350 -0.012 0.000 0.267 153 E C -1.143 175.572 176.600 0.192 0.000 0.892 153 E CA -0.890 55.616 56.400 0.176 0.000 0.775 153 E CB 2.896 32.670 29.700 0.125 0.000 1.207 153 E HN 0.425 nan 8.360 nan 0.000 0.420 154 I N 2.479 123.182 120.570 0.222 0.000 2.330 154 I HA 0.178 4.341 4.170 -0.012 0.000 0.289 154 I C 0.009 176.279 176.117 0.254 0.000 1.001 154 I CA -0.423 61.023 61.300 0.242 0.000 1.193 154 I CB 1.598 39.760 38.000 0.269 0.000 1.345 154 I HN 0.610 nan 8.210 nan 0.000 0.461 155 T N 3.773 118.442 114.554 0.192 0.000 2.888 155 T HA 0.490 4.833 4.350 -0.012 0.000 0.284 155 T C -1.022 173.809 174.700 0.219 0.000 1.017 155 T CA -0.615 61.576 62.100 0.152 0.000 1.022 155 T CB 1.834 70.744 68.868 0.070 0.000 1.013 155 T HN 0.431 nan 8.240 nan 0.000 0.465 156 Y N 2.342 122.684 120.300 0.069 0.000 2.326 156 Y HA 0.532 5.076 4.550 -0.011 0.000 0.329 156 Y C -0.438 175.480 175.900 0.031 0.000 0.973 156 Y CA -0.650 57.492 58.100 0.070 0.000 1.162 156 Y CB 1.705 40.237 38.460 0.119 0.000 1.147 156 Y HN 1.016 nan 8.280 nan 0.000 0.456 157 T N 6.113 120.351 114.554 -0.527 0.000 2.809 157 T HA 0.505 4.849 4.350 -0.012 0.000 0.296 157 T C -2.926 171.366 174.700 -0.680 0.000 1.015 157 T CA -2.283 59.505 62.100 -0.520 0.000 0.954 157 T CB 1.166 69.898 68.868 -0.226 0.000 0.950 157 T HN 0.500 nan 8.240 nan 0.000 0.450 158 P HA 0.081 nan 4.420 nan 0.000 0.264 158 P C 1.293 178.476 177.300 -0.194 0.000 1.193 158 P CA -0.124 62.728 63.100 -0.414 0.000 0.763 158 P CB 0.990 32.578 31.700 -0.187 0.000 0.810 159 S N 1.766 117.402 115.700 -0.108 0.000 2.402 159 S HA -0.274 4.189 4.470 -0.012 0.000 0.233 159 S C 1.640 176.211 174.600 -0.048 0.000 1.030 159 S CA 1.482 59.645 58.200 -0.062 0.000 1.003 159 S CB -0.968 62.217 63.200 -0.026 0.000 0.813 159 S HN 0.552 nan 8.310 nan 0.000 0.477 160 D N 2.212 122.589 120.400 -0.038 0.000 2.345 160 D HA -0.230 4.403 4.640 -0.012 0.000 0.190 160 D C 1.699 177.978 176.300 -0.035 0.000 1.024 160 D CA 2.665 56.650 54.000 -0.025 0.000 0.893 160 D CB -1.093 39.699 40.800 -0.014 0.000 0.907 160 D HN 0.792 nan 8.370 nan 0.000 0.452 161 G N -1.501 107.265 108.800 -0.057 0.000 2.254 161 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.225 161 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.225 161 G C 1.023 175.893 174.900 -0.050 0.000 1.003 161 G CA 1.479 46.547 45.100 -0.052 0.000 0.622 161 G HN 0.701 nan 8.290 nan 0.000 0.507 162 T N -0.113 114.416 114.554 -0.043 0.000 5.570 162 T HA 0.355 4.698 4.350 -0.012 0.000 0.280 162 T C 1.376 176.050 174.700 -0.043 0.000 0.813 162 T CA 1.148 63.228 62.100 -0.033 0.000 1.702 162 T CB -0.677 68.182 68.868 -0.016 0.000 1.406 162 T HN 1.278 nan 8.240 nan 0.000 0.284 163 Q N 1.563 121.344 119.800 -0.032 0.000 2.726 163 Q HA 0.097 4.430 4.340 -0.012 0.000 0.242 163 Q C -0.369 175.592 176.000 -0.065 0.000 1.130 163 Q CA -0.232 55.553 55.803 -0.031 0.000 1.031 163 Q CB 0.215 28.953 28.738 0.001 0.000 1.326 163 Q HN 0.735 nan 8.270 nan 0.000 0.572 164 K N 0.493 120.861 120.400 -0.054 0.000 2.651 164 K HA 0.352 4.665 4.320 -0.012 0.000 0.259 164 K C -2.245 174.321 176.600 -0.056 0.000 1.017 164 K CA -0.596 55.647 56.287 -0.074 0.000 0.897 164 K CB 2.187 34.643 32.500 -0.074 0.000 1.262 164 K HN 0.517 nan 8.250 nan 0.000 0.460 165 V N 3.412 123.303 119.914 -0.039 0.000 2.483 165 V HA 0.621 4.734 4.120 -0.012 0.000 0.295 165 V C -1.142 174.817 176.094 -0.225 0.000 1.035 165 V CA 0.051 62.265 62.300 -0.143 0.000 0.896 165 V CB 1.925 33.655 31.823 -0.155 0.000 0.986 165 V HN 0.850 nan 8.190 nan 0.000 0.447 166 T N 7.163 121.528 114.554 -0.314 0.000 2.815 166 T HA 0.592 4.935 4.350 -0.012 0.000 0.289 166 T C -1.294 173.218 174.700 -0.314 0.000 1.000 166 T CA 0.000 61.970 62.100 -0.218 0.000 0.958 166 T CB 0.697 69.519 68.868 -0.075 0.000 0.944 166 T HN 0.559 nan 8.240 nan 0.000 0.442 167 Y N 3.396 123.745 120.300 0.082 0.000 2.387 167 Y HA 0.609 5.152 4.550 -0.012 0.000 0.336 167 Y C 0.157 176.103 175.900 0.076 0.000 1.067 167 Y CA -1.826 56.317 58.100 0.072 0.000 1.114 167 Y CB 1.001 39.507 38.460 0.076 0.000 1.208 167 Y HN 0.373 nan 8.280 nan 0.000 0.458 168 L N 3.450 124.794 121.223 0.202 0.000 2.282 168 L HA 0.452 4.786 4.340 -0.012 0.000 0.288 168 L C 0.432 177.386 176.870 0.140 0.000 1.033 168 L CA -0.961 53.969 54.840 0.151 0.000 0.807 168 L CB 0.621 42.734 42.059 0.090 0.000 1.209 168 L HN 0.715 nan 8.230 nan 0.000 0.423 169 V N 1.694 121.701 119.914 0.154 0.000 2.591 169 V HA 0.136 4.249 4.120 -0.012 0.000 0.249 169 V C 0.549 176.716 176.094 0.122 0.000 1.053 169 V CA 1.560 63.938 62.300 0.129 0.000 1.068 169 V CB -0.930 30.978 31.823 0.142 0.000 0.689 169 V HN 1.114 nan 8.190 nan 0.000 0.462 170 H N -0.416 118.633 119.070 -0.036 0.000 3.057 170 H HA 0.440 4.989 4.556 -0.012 0.000 0.308 170 H C -1.406 173.829 175.328 -0.156 0.000 1.276 170 H CA -0.270 55.660 56.048 -0.196 0.000 1.325 170 H CB 0.892 30.369 29.762 -0.475 0.000 1.963 170 H HN 0.230 nan 8.280 nan 0.000 0.524 171 N N 4.098 122.313 118.700 -0.809 0.000 2.707 171 N HA 0.206 4.939 4.740 -0.012 0.000 0.235 171 N C -1.403 173.828 175.510 -0.465 0.000 1.028 171 N CA -0.499 52.316 53.050 -0.391 0.000 0.906 171 N CB -0.152 38.200 38.487 -0.225 0.000 1.131 171 N HN 0.354 nan 8.380 nan 0.000 0.509 172 F N 1.451 121.399 119.950 -0.004 0.000 2.572 172 F HA 0.105 4.626 4.527 -0.011 0.000 0.370 172 F C 1.576 177.407 175.800 0.052 0.000 1.103 172 F CA 0.227 58.320 58.000 0.155 0.000 1.286 172 F CB 0.934 40.045 39.000 0.186 0.000 1.105 172 F HN 0.522 nan 8.300 nan 0.000 0.583 173 E N 0.589 120.920 120.200 0.218 0.000 2.502 173 E HA -0.021 4.322 4.350 -0.012 0.000 0.206 173 E C 1.546 178.223 176.600 0.130 0.000 0.821 173 E CA 0.087 56.565 56.400 0.131 0.000 1.354 173 E CB 0.210 29.948 29.700 0.063 0.000 1.336 173 E HN 0.615 nan 8.360 nan 0.000 0.675 174 E N 0.619 120.910 120.200 0.151 0.000 2.118 174 E HA 0.064 4.407 4.350 -0.012 0.000 0.195 174 E C 0.708 177.379 176.600 0.119 0.000 0.992 174 E CA 1.083 57.555 56.400 0.119 0.000 0.804 174 E CB 0.075 29.847 29.700 0.120 0.000 0.741 174 E HN 0.186 nan 8.360 nan 0.000 0.458 175 G N -0.757 108.145 108.800 0.170 0.000 2.306 175 G HA2 0.360 4.313 3.960 -0.012 0.000 0.340 175 G HA3 0.360 4.313 3.960 -0.012 0.000 0.340 175 G C 0.102 175.077 174.900 0.125 0.000 1.630 175 G CA -0.755 44.412 45.100 0.113 0.000 0.937 175 G HN 0.394 nan 8.290 nan 0.000 0.693 176 G N -0.419 108.364 108.800 -0.028 0.000 2.945 176 G HA2 0.582 4.535 3.960 -0.012 0.000 0.248 176 G HA3 0.582 4.535 3.960 -0.012 0.000 0.248 176 G C 1.000 175.829 174.900 -0.119 0.000 1.250 176 G CA 1.147 46.094 45.100 -0.256 0.000 0.886 176 G HN 1.943 nan 8.290 nan 0.000 0.609 177 G N -2.227 106.437 108.800 -0.227 0.000 3.454 177 G HA2 0.512 4.465 3.960 -0.012 0.000 0.162 177 G HA3 0.512 4.465 3.960 -0.012 0.000 0.162 177 G C -0.938 173.902 174.900 -0.100 0.000 1.223 177 G CA 0.717 45.794 45.100 -0.039 0.000 1.394 177 G HN 1.662 nan 8.290 nan 0.000 0.709 178 V N 0.048 119.931 119.914 -0.052 0.000 2.969 178 V HA 0.823 4.936 4.120 -0.012 0.000 0.304 178 V C -1.165 174.832 176.094 -0.162 0.000 1.192 178 V CA 0.354 62.565 62.300 -0.149 0.000 0.962 178 V CB 1.512 33.266 31.823 -0.114 0.000 1.045 178 V HN 1.848 nan 8.190 nan 0.000 0.428 179 A N 6.530 129.088 122.820 -0.436 0.000 2.569 179 A HA 1.087 5.400 4.320 -0.012 0.000 0.290 179 A C -0.803 176.457 177.584 -0.541 0.000 1.136 179 A CA -0.158 51.629 52.037 -0.418 0.000 0.710 179 A CB 2.229 21.022 19.000 -0.345 0.000 1.303 179 A HN 2.054 nan 8.150 nan 0.000 0.413 180 M N -0.574 118.899 119.600 -0.213 0.000 2.833 180 M HA 0.759 5.232 4.480 -0.012 0.000 0.270 180 M C -0.716 175.656 176.300 0.119 0.000 1.209 180 M CA -0.253 55.033 55.300 -0.022 0.000 0.826 180 M CB 1.721 34.310 32.600 -0.019 0.000 1.657 180 M HN 1.398 nan 8.290 nan 0.000 0.492 181 G N 2.220 111.130 108.800 0.183 0.000 2.707 181 G HA2 0.667 4.620 3.960 -0.012 0.000 0.299 181 G HA3 0.667 4.620 3.960 -0.012 0.000 0.299 181 G C -1.157 173.866 174.900 0.205 0.000 1.442 181 G CA -0.692 44.532 45.100 0.207 0.000 1.009 181 G HN 0.591 nan 8.290 nan 0.000 0.515 182 M N 1.158 120.879 119.600 0.203 0.000 2.613 182 M HA 0.615 5.088 4.480 -0.012 0.000 0.301 182 M C -0.416 176.094 176.300 0.351 0.000 1.205 182 M CA -0.719 54.701 55.300 0.200 0.000 0.950 182 M CB 1.676 34.372 32.600 0.160 0.000 1.585 182 M HN 0.743 nan 8.290 nan 0.000 0.490 183 Y N -1.052 119.407 120.300 0.264 0.000 2.713 183 Y HA 0.616 5.159 4.550 -0.012 0.000 0.335 183 Y C -1.775 174.267 175.900 0.237 0.000 1.222 183 Y CA -1.406 56.830 58.100 0.227 0.000 1.061 183 Y CB 1.360 39.904 38.460 0.139 0.000 1.314 183 Y HN 0.663 nan 8.280 nan 0.000 0.453 184 N N 1.950 120.900 118.700 0.416 0.000 2.503 184 N HA 0.161 4.894 4.740 -0.012 0.000 0.287 184 N C -1.657 173.996 175.510 0.238 0.000 1.096 184 N CA -0.572 52.652 53.050 0.289 0.000 0.936 184 N CB 2.476 41.096 38.487 0.222 0.000 1.570 184 N HN 0.732 nan 8.380 nan 0.000 0.504 185 Q N 0.948 120.906 119.800 0.263 0.000 2.349 185 Q HA -0.003 4.330 4.340 -0.012 0.000 0.287 185 Q C 0.385 176.415 176.000 0.051 0.000 1.044 185 Q CA 0.239 56.129 55.803 0.146 0.000 0.918 185 Q CB 1.097 29.926 28.738 0.151 0.000 1.242 185 Q HN 0.502 nan 8.270 nan 0.000 0.405 186 D N 1.954 122.359 120.400 0.009 0.000 2.117 186 D HA -0.146 4.487 4.640 -0.012 0.000 0.197 186 D C 1.577 177.871 176.300 -0.010 0.000 0.987 186 D CA 1.129 55.107 54.000 -0.037 0.000 0.829 186 D CB 0.300 41.084 40.800 -0.027 0.000 0.961 186 D HN 0.383 nan 8.370 nan 0.000 0.460 187 K N 0.811 121.231 120.400 0.034 0.000 2.015 187 K HA -0.135 4.178 4.320 -0.012 0.000 0.216 187 K C 2.031 178.682 176.600 0.084 0.000 1.052 187 K CA 1.731 58.055 56.287 0.062 0.000 0.937 187 K CB -0.656 31.885 32.500 0.070 0.000 0.719 187 K HN -0.083 nan 8.250 nan 0.000 0.446 188 S N 0.332 116.096 115.700 0.105 0.000 2.387 188 S HA -0.150 4.313 4.470 -0.012 0.000 0.230 188 S C 1.912 176.630 174.600 0.196 0.000 1.035 188 S CA 1.686 59.993 58.200 0.178 0.000 1.014 188 S CB -0.473 62.866 63.200 0.233 0.000 0.836 188 S HN 0.343 nan 8.310 nan 0.000 0.466 189 I N 1.233 121.814 120.570 0.019 0.000 2.353 189 I HA -0.137 4.026 4.170 -0.012 0.000 0.248 189 I C 2.430 178.541 176.117 -0.011 0.000 1.119 189 I CA 1.093 62.326 61.300 -0.111 0.000 1.417 189 I CB -0.516 37.176 38.000 -0.513 0.000 1.078 189 I HN 0.284 nan 8.210 nan 0.000 0.421 190 E N 1.250 121.436 120.200 -0.023 0.000 2.051 190 E HA -0.222 4.122 4.350 -0.012 0.000 0.192 190 E C 1.718 178.334 176.600 0.027 0.000 0.991 190 E CA 1.475 57.842 56.400 -0.054 0.000 0.799 190 E CB -0.096 29.634 29.700 0.049 0.000 0.748 190 E HN 0.421 nan 8.360 nan 0.000 0.449 191 D N 0.366 120.868 120.400 0.170 0.000 2.123 191 D HA -0.172 4.461 4.640 -0.012 0.000 0.196 191 D C 1.568 178.017 176.300 0.248 0.000 0.992 191 D CA 0.777 54.916 54.000 0.233 0.000 0.833 191 D CB -0.397 40.520 40.800 0.193 0.000 0.954 191 D HN 0.156 nan 8.370 nan 0.000 0.455 192 F N 1.094 121.079 119.950 0.057 0.000 2.126 192 F HA -0.252 4.270 4.527 -0.009 0.000 0.299 192 F C 2.224 177.935 175.800 -0.147 0.000 1.096 192 F CA 1.109 59.159 58.000 0.082 0.000 1.255 192 F CB 0.200 39.318 39.000 0.198 0.000 0.997 192 F HN -0.034 nan 8.300 nan 0.000 0.479 193 A N 0.265 122.769 122.820 -0.528 0.000 1.858 193 A HA -0.227 4.087 4.320 -0.012 0.000 0.216 193 A C 1.992 179.101 177.584 -0.791 0.000 1.190 193 A CA 1.771 52.988 52.037 -1.366 0.000 0.617 193 A CB -1.327 16.859 19.000 -1.357 0.000 0.827 193 A HN 0.525 nan 8.150 nan 0.000 0.443 194 H N 0.157 119.111 119.070 -0.192 0.000 2.267 194 H HA -0.090 4.460 4.556 -0.011 0.000 0.297 194 H C 2.669 177.979 175.328 -0.030 0.000 1.080 194 H CA 1.733 57.772 56.048 -0.015 0.000 1.278 194 H CB -0.795 29.046 29.762 0.131 0.000 1.365 194 H HN 0.468 nan 8.280 nan 0.000 0.489 195 S N 0.573 116.391 115.700 0.197 0.000 2.378 195 S HA -0.209 4.254 4.470 -0.012 0.000 0.229 195 S C 2.520 177.241 174.600 0.201 0.000 1.052 195 S CA 1.760 60.104 58.200 0.239 0.000 1.084 195 S CB -0.341 63.068 63.200 0.348 0.000 0.950 195 S HN 0.371 nan 8.310 nan 0.000 0.440 196 S N 0.710 116.477 115.700 0.111 0.000 2.348 196 S HA 0.008 4.471 4.470 -0.012 0.000 0.221 196 S C 1.596 176.117 174.600 -0.131 0.000 1.033 196 S CA 1.207 59.432 58.200 0.042 0.000 1.010 196 S CB -0.537 62.536 63.200 -0.211 0.000 0.891 196 S HN 0.523 nan 8.310 nan 0.000 0.442 197 F N 2.061 121.870 119.950 -0.235 0.000 2.161 197 F HA -0.181 4.339 4.527 -0.012 0.000 0.300 197 F C 2.810 178.529 175.800 -0.135 0.000 1.089 197 F CA 0.996 58.832 58.000 -0.273 0.000 1.282 197 F CB -0.342 38.047 39.000 -1.019 0.000 1.010 197 F HN 0.251 nan 8.300 nan 0.000 0.485 198 Q N -0.490 119.323 119.800 0.022 0.000 2.084 198 Q HA -0.256 4.077 4.340 -0.012 0.000 0.202 198 Q C 2.166 178.152 176.000 -0.023 0.000 0.978 198 Q CA 1.728 57.570 55.803 0.065 0.000 0.844 198 Q CB -0.360 28.440 28.738 0.104 0.000 0.898 198 Q HN 0.412 nan 8.270 nan 0.000 0.426 199 M N 0.882 120.409 119.600 -0.121 0.000 2.159 199 M HA -0.118 4.355 4.480 -0.012 0.000 0.263 199 M C 2.005 178.207 176.300 -0.163 0.000 1.063 199 M CA 1.783 56.925 55.300 -0.263 0.000 1.110 199 M CB -0.261 31.922 32.600 -0.696 0.000 1.374 199 M HN 0.172 nan 8.290 nan 0.000 0.411 200 A N -0.252 122.533 122.820 -0.057 0.000 1.972 200 A HA -0.078 4.235 4.320 -0.012 0.000 0.219 200 A C 2.101 179.550 177.584 -0.225 0.000 1.169 200 A CA 1.577 53.601 52.037 -0.021 0.000 0.635 200 A CB -0.921 18.206 19.000 0.210 0.000 0.810 200 A HN 0.590 nan 8.150 nan 0.000 0.446 201 L N -1.166 119.923 121.223 -0.225 0.000 2.102 201 L HA -0.061 4.272 4.340 -0.012 0.000 0.202 201 L C 2.709 179.462 176.870 -0.196 0.000 1.076 201 L CA 1.244 55.927 54.840 -0.263 0.000 0.761 201 L CB -0.434 41.549 42.059 -0.127 0.000 0.921 201 L HN 0.263 nan 8.230 nan 0.000 0.444 202 S N -0.531 115.087 115.700 -0.137 0.000 2.442 202 S HA -0.097 4.366 4.470 -0.012 0.000 0.236 202 S C 1.722 176.197 174.600 -0.208 0.000 1.007 202 S CA 1.087 59.212 58.200 -0.125 0.000 0.965 202 S CB -0.029 63.132 63.200 -0.065 0.000 0.773 202 S HN 0.216 nan 8.310 nan 0.000 0.504 203 K N 0.216 120.449 120.400 -0.279 0.000 2.358 203 K HA 0.215 4.528 4.320 -0.012 0.000 0.200 203 K C 0.939 177.078 176.600 -0.769 0.000 1.030 203 K CA 0.302 56.297 56.287 -0.487 0.000 1.097 203 K CB 0.360 32.660 32.500 -0.333 0.000 0.862 203 K HN 0.352 nan 8.250 nan 0.000 0.534 204 G N 1.983 110.492 108.800 -0.484 0.000 2.366 204 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.299 204 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.299 204 G C -0.598 174.053 174.900 -0.416 0.000 1.020 204 G CA 0.294 45.126 45.100 -0.446 0.000 1.026 204 G HN 0.102 nan 8.290 nan 0.000 0.512 205 W N -0.847 120.352 121.300 -0.168 0.000 3.031 205 W HA 0.504 5.156 4.660 -0.013 0.000 0.337 205 W C -2.194 174.214 176.519 -0.185 0.000 1.187 205 W CA -2.737 54.525 57.345 -0.138 0.000 1.166 205 W CB 1.195 30.629 29.460 -0.042 0.000 1.437 205 W HN 0.030 nan 8.180 nan 0.000 0.551 206 P HA 0.147 nan 4.420 nan 0.000 0.271 206 P C -0.610 176.771 177.300 0.136 0.000 1.216 206 P CA 0.015 62.923 63.100 -0.319 0.000 0.776 206 P CB 1.399 32.542 31.700 -0.929 0.000 0.881 207 L N 4.204 125.560 121.223 0.222 0.000 2.295 207 L HA 0.430 4.763 4.340 -0.012 0.000 0.285 207 L C -0.936 176.090 176.870 0.260 0.000 1.035 207 L CA -0.823 54.265 54.840 0.414 0.000 0.806 207 L CB 0.483 42.876 42.059 0.557 0.000 1.214 207 L HN 0.293 nan 8.230 nan 0.000 0.426 208 Y N 4.800 125.319 120.300 0.366 0.000 2.409 208 Y HA 0.454 4.997 4.550 -0.010 0.000 0.343 208 Y C -0.486 175.584 175.900 0.284 0.000 0.973 208 Y CA -0.786 57.443 58.100 0.215 0.000 1.064 208 Y CB 2.021 40.438 38.460 -0.071 0.000 1.207 208 Y HN 0.384 nan 8.280 nan 0.000 0.452 209 L N 4.332 125.777 121.223 0.370 0.000 2.295 209 L HA 0.613 4.946 4.340 -0.012 0.000 0.281 209 L C -0.246 176.722 176.870 0.162 0.000 1.018 209 L CA -0.559 54.428 54.840 0.245 0.000 0.841 209 L CB 0.674 42.751 42.059 0.030 0.000 1.218 209 L HN 0.548 nan 8.230 nan 0.000 0.424 210 S N 3.278 119.138 115.700 0.266 0.000 2.508 210 S HA 0.847 5.311 4.470 -0.012 0.000 0.284 210 S C -0.054 174.663 174.600 0.194 0.000 1.192 210 S CA -0.285 58.018 58.200 0.172 0.000 1.070 210 S CB 1.481 64.912 63.200 0.385 0.000 1.004 210 S HN 0.858 nan 8.310 nan 0.000 0.493 211 T N 1.365 116.008 114.554 0.149 0.000 2.821 211 T HA 0.412 4.755 4.350 -0.012 0.000 0.306 211 T C -1.361 173.425 174.700 0.143 0.000 1.313 211 T CA -0.759 61.433 62.100 0.153 0.000 1.012 211 T CB 1.332 70.289 68.868 0.149 0.000 1.298 211 T HN 0.665 nan 8.240 nan 0.000 0.502 212 K N 3.283 123.746 120.400 0.105 0.000 2.778 212 K HA 0.160 4.473 4.320 -0.012 0.000 0.238 212 K C 1.348 177.998 176.600 0.082 0.000 1.233 212 K CA -0.411 55.926 56.287 0.083 0.000 1.195 212 K CB 0.028 32.560 32.500 0.053 0.000 1.743 212 K HN 0.469 nan 8.250 nan 0.000 0.418 213 N N 1.670 120.436 118.700 0.111 0.000 2.036 213 N HA -0.229 4.504 4.740 -0.012 0.000 0.195 213 N C 1.462 177.011 175.510 0.064 0.000 1.037 213 N CA 2.741 55.846 53.050 0.090 0.000 0.855 213 N CB -0.057 38.481 38.487 0.084 0.000 1.033 213 N HN 0.448 nan 8.380 nan 0.000 0.423 214 T N 0.232 114.820 114.554 0.057 0.000 2.624 214 T HA -0.231 4.112 4.350 -0.012 0.000 0.266 214 T C 2.262 176.977 174.700 0.024 0.000 1.050 214 T CA 2.299 64.420 62.100 0.036 0.000 1.163 214 T CB -1.008 67.878 68.868 0.030 0.000 0.861 214 T HN 0.323 nan 8.240 nan 0.000 0.443 215 I N 0.417 120.998 120.570 0.017 0.000 2.072 215 I HA -0.024 4.139 4.170 -0.012 0.000 0.235 215 I C 0.774 176.892 176.117 0.002 0.000 1.058 215 I CA 0.867 62.166 61.300 -0.002 0.000 1.320 215 I CB -0.390 37.596 38.000 -0.024 0.000 1.047 215 I HN 0.211 nan 8.210 nan 0.000 0.397 216 L N 2.191 123.424 121.223 0.017 0.000 2.494 216 L HA 0.201 4.534 4.340 -0.012 0.000 0.251 216 L C 1.245 178.170 176.870 0.092 0.000 1.119 216 L CA 0.150 55.018 54.840 0.047 0.000 1.026 216 L CB 0.147 42.233 42.059 0.044 0.000 1.370 216 L HN 0.130 nan 8.230 nan 0.000 0.426 217 K N 0.646 121.084 120.400 0.064 0.000 2.001 217 K HA -0.219 4.094 4.320 -0.012 0.000 0.214 217 K C 1.474 178.125 176.600 0.084 0.000 1.050 217 K CA 1.520 57.844 56.287 0.063 0.000 0.934 217 K CB 0.099 32.622 32.500 0.038 0.000 0.718 217 K HN 0.182 nan 8.250 nan 0.000 0.443 218 K N 0.324 120.771 120.400 0.079 0.000 2.063 218 K HA -0.141 4.172 4.320 -0.012 0.000 0.208 218 K C 1.992 178.659 176.600 0.112 0.000 1.048 218 K CA 1.385 57.711 56.287 0.066 0.000 0.928 218 K CB -0.504 32.010 32.500 0.023 0.000 0.713 218 K HN 0.208 nan 8.250 nan 0.000 0.442 219 Y N 1.398 121.746 120.300 0.079 0.000 2.114 219 Y HA -0.204 4.339 4.550 -0.012 0.000 0.284 219 Y C 1.718 177.758 175.900 0.235 0.000 1.119 219 Y CA 1.790 59.983 58.100 0.155 0.000 1.108 219 Y CB -0.033 38.518 38.460 0.152 0.000 0.995 219 Y HN 0.090 nan 8.280 nan 0.000 0.491 220 D N -0.714 119.907 120.400 0.369 0.000 2.218 220 D HA -0.130 4.503 4.640 -0.012 0.000 0.204 220 D C 2.220 178.647 176.300 0.212 0.000 0.976 220 D CA 1.200 55.347 54.000 0.245 0.000 0.853 220 D CB -0.838 40.038 40.800 0.127 0.000 0.939 220 D HN 0.529 nan 8.370 nan 0.000 0.481 221 G N 0.743 109.631 108.800 0.148 0.000 2.446 221 G HA2 -0.336 3.617 3.960 -0.012 0.000 0.217 221 G HA3 -0.336 3.617 3.960 -0.012 0.000 0.217 221 G C 1.784 176.731 174.900 0.078 0.000 1.168 221 G CA 0.674 45.816 45.100 0.071 0.000 0.771 221 G HN 0.179 nan 8.290 nan 0.000 0.551 222 R N -0.211 120.343 120.500 0.090 0.000 2.127 222 R HA 0.003 4.336 4.340 -0.012 0.000 0.238 222 R C 2.155 178.465 176.300 0.017 0.000 1.134 222 R CA 1.095 57.205 56.100 0.015 0.000 0.975 222 R CB -0.662 29.593 30.300 -0.075 0.000 0.865 222 R HN 0.406 nan 8.270 nan 0.000 0.447 223 F N 0.336 120.287 119.950 0.001 0.000 2.098 223 F HA -0.027 4.491 4.527 -0.013 0.000 0.294 223 F C 2.301 178.079 175.800 -0.038 0.000 1.107 223 F CA 1.727 59.725 58.000 -0.002 0.000 1.234 223 F CB -0.402 38.566 39.000 -0.052 0.000 1.002 223 F HN 0.016 nan 8.300 nan 0.000 0.472 224 K N 0.281 120.734 120.400 0.090 0.000 2.103 224 K HA -0.208 4.105 4.320 -0.012 0.000 0.207 224 K C 1.489 178.143 176.600 0.090 0.000 1.048 224 K CA 2.064 58.330 56.287 -0.036 0.000 0.930 224 K CB -0.184 32.147 32.500 -0.281 0.000 0.716 224 K HN 0.149 nan 8.250 nan 0.000 0.444 225 D N 0.735 121.182 120.400 0.077 0.000 2.084 225 D HA -0.121 4.512 4.640 -0.012 0.000 0.199 225 D C 1.961 178.340 176.300 0.132 0.000 0.981 225 D CA 1.240 55.291 54.000 0.085 0.000 0.841 225 D CB -0.314 40.511 40.800 0.041 0.000 0.997 225 D HN 0.228 nan 8.370 nan 0.000 0.454 226 I N 0.291 120.927 120.570 0.110 0.000 2.248 226 I HA -0.299 3.864 4.170 -0.012 0.000 0.248 226 I C 2.151 178.362 176.117 0.156 0.000 1.107 226 I CA 0.847 62.200 61.300 0.088 0.000 1.373 226 I CB -0.237 37.766 38.000 0.005 0.000 1.055 226 I HN -0.105 nan 8.210 nan 0.000 0.418 227 F N 1.002 120.958 119.950 0.009 0.000 2.046 227 F HA -0.256 4.262 4.527 -0.014 0.000 0.297 227 F C 2.799 178.730 175.800 0.219 0.000 1.123 227 F CA 1.527 59.554 58.000 0.046 0.000 1.199 227 F CB -0.813 38.169 39.000 -0.029 0.000 0.972 227 F HN 0.064 nan 8.300 nan 0.000 0.474 228 Q N 0.525 120.592 119.800 0.445 0.000 2.045 228 Q HA -0.244 4.089 4.340 -0.012 0.000 0.206 228 Q C 2.169 178.307 176.000 0.230 0.000 0.991 228 Q CA 2.058 58.069 55.803 0.346 0.000 0.851 228 Q CB -0.758 28.112 28.738 0.219 0.000 0.911 228 Q HN 0.555 nan 8.270 nan 0.000 0.418 229 E N 0.186 120.480 120.200 0.157 0.000 2.049 229 E HA -0.183 4.160 4.350 -0.012 0.000 0.198 229 E C 2.124 178.770 176.600 0.077 0.000 1.007 229 E CA 1.217 57.674 56.400 0.096 0.000 0.809 229 E CB -0.241 29.498 29.700 0.065 0.000 0.749 229 E HN 0.356 nan 8.360 nan 0.000 0.450 230 I N 0.049 120.662 120.570 0.072 0.000 2.439 230 I HA -0.229 3.934 4.170 -0.012 0.000 0.251 230 I C 2.325 178.432 176.117 -0.017 0.000 1.139 230 I CA 0.756 62.075 61.300 0.033 0.000 1.438 230 I CB -0.244 37.731 38.000 -0.041 0.000 1.085 230 I HN 0.141 nan 8.210 nan 0.000 0.427 231 Y N 2.286 122.455 120.300 -0.219 0.000 2.070 231 Y HA -0.323 4.220 4.550 -0.011 0.000 0.279 231 Y C 2.321 178.073 175.900 -0.246 0.000 1.134 231 Y CA 1.991 59.783 58.100 -0.513 0.000 1.113 231 Y CB -0.208 38.013 38.460 -0.399 0.000 0.981 231 Y HN 0.165 nan 8.280 nan 0.000 0.487 232 D N 0.222 120.699 120.400 0.128 0.000 2.097 232 D HA -0.214 4.419 4.640 -0.012 0.000 0.195 232 D C 2.021 178.277 176.300 -0.073 0.000 0.989 232 D CA 1.877 55.909 54.000 0.053 0.000 0.827 232 D CB -0.475 40.399 40.800 0.122 0.000 0.966 232 D HN 0.316 nan 8.370 nan 0.000 0.456 233 K N 0.494 120.862 120.400 -0.053 0.000 2.211 233 K HA -0.165 4.148 4.320 -0.012 0.000 0.204 233 K C 1.703 178.212 176.600 -0.152 0.000 1.047 233 K CA 1.492 57.736 56.287 -0.071 0.000 0.935 233 K CB 0.178 32.660 32.500 -0.030 0.000 0.728 233 K HN 0.160 nan 8.250 nan 0.000 0.452 234 Q N -2.834 116.810 119.800 -0.259 0.000 2.330 234 Q HA 0.115 4.448 4.340 -0.012 0.000 0.254 234 Q C 0.554 176.149 176.000 -0.675 0.000 0.777 234 Q CA 0.105 55.631 55.803 -0.463 0.000 0.972 234 Q CB 0.572 28.976 28.738 -0.557 0.000 1.236 234 Q HN 0.288 nan 8.270 nan 0.000 0.508 235 Y N 0.278 120.252 120.300 -0.544 0.000 2.500 235 Y HA 0.252 4.793 4.550 -0.014 0.000 0.246 235 Y C 1.856 177.206 175.900 -0.917 0.000 1.146 235 Y CA -0.116 57.576 58.100 -0.681 0.000 1.230 235 Y CB 0.750 38.630 38.460 -0.967 0.000 1.214 235 Y HN -0.066 nan 8.280 nan 0.000 0.526 236 K N 1.009 120.927 120.400 -0.803 0.000 2.001 236 K HA -0.171 4.142 4.320 -0.012 0.000 0.208 236 K C 2.294 178.840 176.600 -0.090 0.000 1.048 236 K CA 1.816 57.754 56.287 -0.582 0.000 0.932 236 K CB -0.108 32.293 32.500 -0.165 0.000 0.715 236 K HN 0.289 nan 8.250 nan 0.000 0.437 237 S N 0.787 116.447 115.700 -0.066 0.000 2.377 237 S HA -0.313 4.151 4.470 -0.012 0.000 0.224 237 S C 2.058 176.706 174.600 0.079 0.000 1.042 237 S CA 1.685 59.894 58.200 0.015 0.000 1.086 237 S CB -0.878 62.310 63.200 -0.021 0.000 0.995 237 S HN 0.395 nan 8.310 nan 0.000 0.428 238 Q N 0.644 120.493 119.800 0.082 0.000 2.133 238 Q HA -0.061 4.272 4.340 -0.012 0.000 0.208 238 Q C 1.916 178.017 176.000 0.167 0.000 0.991 238 Q CA 2.061 57.933 55.803 0.116 0.000 0.867 238 Q CB -0.677 28.146 28.738 0.142 0.000 0.911 238 Q HN 0.618 nan 8.270 nan 0.000 0.417 239 F N 0.808 120.782 119.950 0.040 0.000 2.075 239 F HA -0.175 4.346 4.527 -0.009 0.000 0.297 239 F C 2.114 178.014 175.800 0.166 0.000 1.113 239 F CA 1.544 59.625 58.000 0.134 0.000 1.218 239 F CB -0.405 38.749 39.000 0.257 0.000 0.984 239 F HN 0.132 nan 8.300 nan 0.000 0.472 240 E N -0.122 120.287 120.200 0.349 0.000 2.077 240 E HA -0.214 4.129 4.350 -0.012 0.000 0.193 240 E C 2.389 179.087 176.600 0.163 0.000 0.989 240 E CA 1.035 57.585 56.400 0.249 0.000 0.800 240 E CB -0.416 29.399 29.700 0.191 0.000 0.746 240 E HN 0.371 nan 8.360 nan 0.000 0.452 241 A N 1.365 124.258 122.820 0.122 0.000 1.908 241 A HA -0.240 4.074 4.320 -0.012 0.000 0.218 241 A C 1.873 179.492 177.584 0.058 0.000 1.181 241 A CA 1.435 53.516 52.037 0.073 0.000 0.627 241 A CB -0.347 18.682 19.000 0.048 0.000 0.818 241 A HN 0.203 nan 8.150 nan 0.000 0.445 242 Q N -1.748 118.079 119.800 0.045 0.000 2.247 242 Q HA 0.161 4.494 4.340 -0.012 0.000 0.205 242 Q C -0.006 176.026 176.000 0.053 0.000 0.896 242 Q CA 0.160 55.967 55.803 0.008 0.000 0.950 242 Q CB 0.367 29.058 28.738 -0.079 0.000 1.054 242 Q HN 0.438 nan 8.270 nan 0.000 0.482 243 K N 0.600 121.075 120.400 0.126 0.000 3.071 243 K HA -0.195 4.118 4.320 -0.012 0.000 0.265 243 K C -0.869 175.904 176.600 0.289 0.000 1.060 243 K CA 0.480 56.890 56.287 0.204 0.000 0.767 243 K CB -1.771 30.830 32.500 0.168 0.000 1.241 243 K HN 0.419 nan 8.250 nan 0.000 0.486 244 I N -1.841 118.889 120.570 0.265 0.000 3.861 244 I HA 0.801 4.964 4.170 -0.012 0.000 0.262 244 I C 0.173 176.683 176.117 0.654 0.000 1.269 244 I CA -0.592 60.823 61.300 0.191 0.000 1.140 244 I CB 1.059 38.968 38.000 -0.153 0.000 1.424 244 I HN 0.275 nan 8.210 nan 0.000 0.527 245 W N -0.099 121.574 121.300 0.621 0.000 3.073 245 W HA 0.518 5.177 4.660 -0.001 0.000 0.347 245 W C -2.359 174.481 176.519 0.535 0.000 1.059 245 W CA -1.181 56.520 57.345 0.595 0.000 1.075 245 W CB 0.000 29.580 29.460 0.199 0.000 1.467 245 W HN 0.541 nan 8.180 nan 0.000 0.555 246 Y N 1.693 122.103 120.300 0.183 0.000 2.524 246 Y HA 0.778 5.323 4.550 -0.008 0.000 0.344 246 Y C -0.735 175.101 175.900 -0.107 0.000 1.012 246 Y CA -0.920 57.148 58.100 -0.053 0.000 1.068 246 Y CB 2.246 40.615 38.460 -0.151 0.000 1.249 246 Y HN 0.753 nan 8.280 nan 0.000 0.468 247 E N 3.028 122.581 120.200 -1.077 0.000 2.422 247 E HA 0.130 4.473 4.350 -0.012 0.000 0.289 247 E C -2.163 174.067 176.600 -0.617 0.000 0.985 247 E CA -0.750 55.114 56.400 -0.894 0.000 0.812 247 E CB 1.072 30.524 29.700 -0.413 0.000 1.226 247 E HN 0.923 nan 8.360 nan 0.000 0.419 248 H N 3.192 121.968 119.070 -0.489 0.000 2.488 248 H HA 0.625 5.172 4.556 -0.014 0.000 0.347 248 H C -0.776 174.511 175.328 -0.069 0.000 1.174 248 H CA -0.027 55.919 56.048 -0.169 0.000 1.307 248 H CB 0.899 30.603 29.762 -0.098 0.000 1.517 248 H HN 0.342 nan 8.280 nan 0.000 0.554 249 R N 2.671 122.541 120.500 -1.051 0.000 2.710 249 R HA 0.220 4.553 4.340 -0.012 0.000 0.270 249 R C -1.480 174.377 176.300 -0.739 0.000 1.021 249 R CA -1.152 54.528 56.100 -0.700 0.000 0.889 249 R CB 1.353 31.468 30.300 -0.308 0.000 1.243 249 R HN 0.625 nan 8.270 nan 0.000 0.464 250 L N 1.481 122.518 121.223 -0.310 0.000 2.436 250 L HA 0.198 4.531 4.340 -0.012 0.000 0.265 250 L C 1.622 178.451 176.870 -0.068 0.000 1.168 250 L CA 0.192 54.971 54.840 -0.103 0.000 0.815 250 L CB 0.428 42.482 42.059 -0.008 0.000 1.109 250 L HN 0.756 nan 8.230 nan 0.000 0.462 251 I N 1.750 122.333 120.570 0.022 0.000 2.145 251 I HA -0.315 3.848 4.170 -0.012 0.000 0.244 251 I C 1.647 177.792 176.117 0.048 0.000 1.075 251 I CA 1.929 63.283 61.300 0.090 0.000 1.332 251 I CB -0.271 37.804 38.000 0.125 0.000 1.033 251 I HN 0.819 nan 8.210 nan 0.000 0.410 252 D N 0.122 120.533 120.400 0.020 0.000 2.117 252 D HA -0.169 4.464 4.640 -0.012 0.000 0.198 252 D C 1.628 177.910 176.300 -0.030 0.000 0.982 252 D CA 1.541 55.545 54.000 0.007 0.000 0.828 252 D CB -0.465 40.337 40.800 0.004 0.000 0.967 252 D HN 0.432 nan 8.370 nan 0.000 0.464 253 D N -0.135 120.230 120.400 -0.059 0.000 2.312 253 D HA -0.051 4.582 4.640 -0.012 0.000 0.211 253 D C 1.960 178.167 176.300 -0.154 0.000 0.964 253 D CA 0.335 54.279 54.000 -0.092 0.000 0.877 253 D CB -0.014 40.731 40.800 -0.092 0.000 0.924 253 D HN 0.076 nan 8.370 nan 0.000 0.515 254 M N 0.023 119.511 119.600 -0.186 0.000 2.134 254 M HA -0.043 4.431 4.480 -0.012 0.000 0.262 254 M C 2.108 178.234 176.300 -0.289 0.000 1.076 254 M CA 0.664 55.754 55.300 -0.351 0.000 1.143 254 M CB -0.444 31.884 32.600 -0.454 0.000 1.346 254 M HN -0.093 nan 8.290 nan 0.000 0.421 255 V N 0.590 120.452 119.914 -0.087 0.000 2.380 255 V HA -0.273 3.840 4.120 -0.012 0.000 0.251 255 V C 2.624 178.718 176.094 0.000 0.000 1.063 255 V CA 1.925 64.252 62.300 0.045 0.000 1.055 255 V CB -1.608 30.282 31.823 0.113 0.000 0.657 255 V HN 0.483 nan 8.190 nan 0.000 0.455 256 A N -1.039 121.754 122.820 -0.044 0.000 1.840 256 A HA -0.239 4.074 4.320 -0.012 0.000 0.214 256 A C 2.239 179.780 177.584 -0.072 0.000 1.198 256 A CA 1.690 53.698 52.037 -0.047 0.000 0.608 256 A CB -0.577 18.393 19.000 -0.049 0.000 0.839 256 A HN 0.509 nan 8.150 nan 0.000 0.443 257 Q N -0.750 118.976 119.800 -0.124 0.000 2.364 257 Q HA -0.057 4.276 4.340 -0.012 0.000 0.207 257 Q C 2.045 177.949 176.000 -0.161 0.000 0.970 257 Q CA 0.889 56.602 55.803 -0.150 0.000 0.888 257 Q CB -0.204 28.413 28.738 -0.202 0.000 0.951 257 Q HN 0.662 nan 8.270 nan 0.000 0.469 258 A N 0.286 123.024 122.820 -0.137 0.000 1.874 258 A HA -0.123 4.190 4.320 -0.012 0.000 0.214 258 A C 1.872 179.553 177.584 0.161 0.000 1.189 258 A CA 0.845 52.895 52.037 0.022 0.000 0.615 258 A CB -0.236 18.824 19.000 0.100 0.000 0.830 258 A HN 0.314 nan 8.150 nan 0.000 0.443 259 M N 0.010 119.650 119.600 0.066 0.000 2.346 259 M HA -0.070 4.403 4.480 -0.012 0.000 0.263 259 M C 1.062 177.325 176.300 -0.061 0.000 1.064 259 M CA 1.307 56.594 55.300 -0.023 0.000 1.083 259 M CB -1.088 31.484 32.600 -0.046 0.000 1.399 259 M HN 0.336 nan 8.290 nan 0.000 0.435 260 K N -0.765 119.620 120.400 -0.026 0.000 2.397 260 K HA 0.183 4.496 4.320 -0.012 0.000 0.202 260 K C 0.555 177.157 176.600 0.004 0.000 1.022 260 K CA -0.156 56.113 56.287 -0.031 0.000 1.141 260 K CB 0.658 33.135 32.500 -0.039 0.000 0.857 260 K HN 0.044 nan 8.250 nan 0.000 0.514 261 S N 0.265 116.004 115.700 0.066 0.000 2.747 261 S HA 0.217 4.680 4.470 -0.012 0.000 0.300 261 S C 0.471 175.204 174.600 0.222 0.000 1.121 261 S CA -0.622 57.649 58.200 0.118 0.000 0.995 261 S CB 1.235 64.496 63.200 0.101 0.000 1.113 261 S HN 0.163 nan 8.310 nan 0.000 0.547 262 E N 0.460 120.783 120.200 0.206 0.000 2.474 262 E HA 0.290 4.633 4.350 -0.012 0.000 0.195 262 E C 0.928 177.668 176.600 0.233 0.000 1.039 262 E CA 0.239 56.773 56.400 0.225 0.000 0.881 262 E CB 0.330 30.103 29.700 0.122 0.000 0.970 262 E HN 0.864 nan 8.360 nan 0.000 0.486 263 G N 0.732 109.672 108.800 0.235 0.000 2.615 263 G HA2 -0.092 3.861 3.960 -0.012 0.000 0.218 263 G HA3 -0.092 3.861 3.960 -0.012 0.000 0.218 263 G C 0.480 175.311 174.900 -0.115 0.000 1.339 263 G CA -0.327 44.774 45.100 0.001 0.000 0.884 263 G HN 0.691 nan 8.290 nan 0.000 0.559 264 G N -2.047 106.400 108.800 -0.587 0.000 2.414 264 G HA2 0.445 4.398 3.960 -0.012 0.000 0.256 264 G HA3 0.445 4.398 3.960 -0.012 0.000 0.256 264 G C 0.039 174.390 174.900 -0.915 0.000 1.128 264 G CA 0.984 45.373 45.100 -1.186 0.000 0.944 264 G HN 2.431 nan 8.290 nan 0.000 0.500 265 F N -1.558 118.010 119.950 -0.637 0.000 2.678 265 F HA 0.778 5.300 4.527 -0.009 0.000 0.308 265 F C -0.556 175.275 175.800 0.052 0.000 1.118 265 F CA -2.357 55.554 58.000 -0.147 0.000 0.959 265 F CB 0.837 39.825 39.000 -0.020 0.000 1.305 265 F HN 0.038 nan 8.300 nan 0.000 0.443 266 I N 2.282 123.069 120.570 0.361 0.000 2.472 266 I HA 0.148 4.311 4.170 -0.012 0.000 0.290 266 I C -0.980 175.491 176.117 0.590 0.000 1.016 266 I CA -0.316 61.187 61.300 0.339 0.000 1.348 266 I CB 1.102 39.283 38.000 0.301 0.000 1.417 266 I HN 0.822 nan 8.210 nan 0.000 0.521 267 W N 6.784 128.250 121.300 0.277 0.000 2.499 267 W HA 0.672 5.327 4.660 -0.008 0.000 0.320 267 W C -1.060 175.627 176.519 0.280 0.000 1.010 267 W CA -1.876 55.666 57.345 0.328 0.000 1.267 267 W CB 1.465 31.074 29.460 0.247 0.000 1.316 267 W HN 0.556 nan 8.180 nan 0.000 0.431 268 A N 4.958 128.219 122.820 0.735 0.000 2.252 268 A HA 0.556 4.869 4.320 -0.012 0.000 0.309 268 A C -0.712 177.125 177.584 0.421 0.000 1.285 268 A CA -0.245 52.067 52.037 0.458 0.000 0.900 268 A CB 0.166 19.274 19.000 0.180 0.000 1.157 268 A HN 0.565 nan 8.150 nan 0.000 0.536 269 C N 4.261 123.710 119.300 0.248 0.000 2.203 269 C HA 0.277 4.730 4.460 -0.012 0.000 0.325 269 C C 1.839 176.922 174.990 0.155 0.000 1.156 269 C CA -0.658 58.422 59.018 0.104 0.000 1.597 269 C CB 0.148 27.772 27.740 -0.194 0.000 2.148 269 C HN 1.025 nan 8.230 nan 0.000 0.472 270 K N 3.225 123.697 120.400 0.119 0.000 2.147 270 K HA -0.075 4.238 4.320 -0.012 0.000 0.205 270 K C 0.731 177.196 176.600 -0.225 0.000 1.049 270 K CA 1.228 57.446 56.287 -0.114 0.000 0.936 270 K CB -0.165 32.042 32.500 -0.489 0.000 0.722 270 K HN 0.705 nan 8.250 nan 0.000 0.446 271 N N 1.434 120.068 118.700 -0.110 0.000 2.345 271 N HA -0.129 4.604 4.740 -0.012 0.000 0.243 271 N C 0.314 175.764 175.510 -0.100 0.000 1.246 271 N CA 0.409 53.428 53.050 -0.052 0.000 0.863 271 N CB -0.091 38.412 38.487 0.027 0.000 1.096 271 N HN 0.026 nan 8.380 nan 0.000 0.446 287 S N -0.452 115.240 115.700 -0.013 0.000 2.482 287 S HA 0.610 5.073 4.470 -0.012 0.000 0.303 287 S C 0.954 175.538 174.600 -0.028 0.000 1.091 287 S CA -0.655 57.526 58.200 -0.031 0.000 1.057 287 S CB 1.282 64.456 63.200 -0.044 0.000 1.031 287 S HN 0.469 nan 8.310 nan 0.000 0.485 288 L N 4.018 125.220 121.223 -0.035 0.000 2.307 288 L HA 0.225 4.558 4.340 -0.012 0.000 0.211 288 L C 2.530 179.424 176.870 0.039 0.000 1.099 288 L CA 0.722 55.565 54.840 0.004 0.000 0.816 288 L CB -0.508 41.554 42.059 0.006 0.000 0.952 288 L HN 0.871 nan 8.230 nan 0.000 0.455 289 G N -0.139 108.624 108.800 -0.062 0.000 2.586 289 G HA2 -0.176 3.777 3.960 -0.012 0.000 0.215 289 G HA3 -0.176 3.777 3.960 -0.012 0.000 0.215 289 G C 1.320 176.240 174.900 0.034 0.000 1.128 289 G CA 0.404 45.471 45.100 -0.055 0.000 0.774 289 G HN 0.185 nan 8.290 nan 0.000 0.543 290 M N -0.835 118.766 119.600 0.001 0.000 2.313 290 M HA 0.436 4.909 4.480 -0.012 0.000 0.273 290 M C 0.219 176.478 176.300 -0.069 0.000 1.049 290 M CA -0.160 55.106 55.300 -0.057 0.000 1.004 290 M CB 0.415 32.971 32.600 -0.073 0.000 1.461 290 M HN 0.130 nan 8.290 nan 0.000 0.514 291 M N 2.101 121.701 119.600 -0.001 0.000 2.061 291 M HA 0.261 4.735 4.480 -0.012 0.000 0.346 291 M C -0.075 176.217 176.300 -0.013 0.000 1.112 291 M CA 0.124 55.413 55.300 -0.018 0.000 1.021 291 M CB 0.709 33.309 32.600 0.000 0.000 1.530 291 M HN 0.152 nan 8.290 nan 0.000 0.437 292 T N 1.009 115.543 114.554 -0.033 0.000 2.897 292 T HA 0.798 5.141 4.350 -0.012 0.000 0.278 292 T C -0.411 174.285 174.700 -0.007 0.000 0.981 292 T CA -1.020 61.078 62.100 -0.004 0.000 0.973 292 T CB 1.515 70.407 68.868 0.040 0.000 1.092 292 T HN 0.576 nan 8.240 nan 0.000 0.543 293 S N -0.346 115.357 115.700 0.005 0.000 2.562 293 S HA 0.556 5.019 4.470 -0.012 0.000 0.274 293 S C -1.752 172.861 174.600 0.022 0.000 1.160 293 S CA -0.705 57.498 58.200 0.005 0.000 0.933 293 S CB 1.080 64.258 63.200 -0.037 0.000 1.100 293 S HN 0.661 nan 8.310 nan 0.000 0.468 294 V N 4.881 124.833 119.914 0.063 0.000 2.525 294 V HA 0.530 4.643 4.120 -0.012 0.000 0.299 294 V C -0.705 175.448 176.094 0.099 0.000 1.034 294 V CA -0.759 61.582 62.300 0.068 0.000 0.863 294 V CB 1.616 33.486 31.823 0.077 0.000 0.999 294 V HN 0.838 nan 8.190 nan 0.000 0.423 295 L N 7.391 128.636 121.223 0.037 0.000 2.283 295 L HA 0.530 4.863 4.340 -0.012 0.000 0.287 295 L C -0.332 176.574 176.870 0.059 0.000 1.073 295 L CA 0.363 55.222 54.840 0.033 0.000 0.822 295 L CB 1.133 43.181 42.059 -0.018 0.000 1.186 295 L HN 0.442 nan 8.230 nan 0.000 0.436 296 V N 5.522 125.526 119.914 0.151 0.000 2.318 296 V HA 0.239 4.352 4.120 -0.012 0.000 0.271 296 V C 0.303 176.472 176.094 0.126 0.000 1.030 296 V CA -0.661 61.725 62.300 0.142 0.000 0.844 296 V CB 0.550 32.527 31.823 0.256 0.000 1.015 296 V HN 0.878 nan 8.190 nan 0.000 0.460 297 C N 7.311 126.652 119.300 0.069 0.000 2.676 297 C HA 0.179 4.632 4.460 -0.012 0.000 0.416 297 C C -0.344 174.705 174.990 0.098 0.000 1.299 297 C CA -0.634 58.426 59.018 0.069 0.000 2.048 297 C CB 0.401 28.166 27.740 0.042 0.000 2.713 297 C HN 0.671 nan 8.230 nan 0.000 0.624 298 P HA -0.080 nan 4.420 nan 0.000 0.221 298 P C 0.935 178.285 177.300 0.084 0.000 1.150 298 P CA 1.270 64.449 63.100 0.131 0.000 0.800 298 P CB -0.102 31.680 31.700 0.137 0.000 0.787 299 D N -0.782 119.651 120.400 0.055 0.000 2.351 299 D HA -0.063 4.570 4.640 -0.012 0.000 0.216 299 D C 1.553 177.885 176.300 0.054 0.000 0.968 299 D CA 1.191 55.210 54.000 0.031 0.000 0.899 299 D CB -1.355 39.460 40.800 0.025 0.000 0.907 299 D HN 0.230 nan 8.370 nan 0.000 0.514 300 G N 0.090 108.941 108.800 0.086 0.000 2.168 300 G HA2 -0.404 3.549 3.960 -0.012 0.000 0.263 300 G HA3 -0.404 3.549 3.960 -0.012 0.000 0.263 300 G C 1.025 176.010 174.900 0.142 0.000 0.977 300 G CA 0.819 45.987 45.100 0.113 0.000 0.659 300 G HN 0.515 nan 8.290 nan 0.000 0.533 301 K N -0.769 119.707 120.400 0.126 0.000 2.273 301 K HA 0.154 4.467 4.320 -0.012 0.000 0.206 301 K C 0.934 177.677 176.600 0.239 0.000 1.072 301 K CA 0.992 57.376 56.287 0.162 0.000 0.953 301 K CB 0.220 32.768 32.500 0.080 0.000 1.043 301 K HN 0.297 nan 8.250 nan 0.000 0.477 302 T N 1.803 116.428 114.554 0.120 0.000 2.909 302 T HA 0.419 4.762 4.350 -0.012 0.000 0.289 302 T C -0.448 174.249 174.700 -0.005 0.000 1.005 302 T CA -0.417 61.730 62.100 0.079 0.000 1.084 302 T CB 1.868 70.758 68.868 0.037 0.000 0.975 302 T HN -0.195 nan 8.240 nan 0.000 0.509 303 V N 1.755 121.643 119.914 -0.044 0.000 2.969 303 V HA 0.472 4.585 4.120 -0.012 0.000 0.304 303 V C -0.795 175.263 176.094 -0.061 0.000 1.192 303 V CA -0.858 61.361 62.300 -0.136 0.000 0.962 303 V CB 2.353 33.917 31.823 -0.433 0.000 1.045 303 V HN 0.926 nan 8.190 nan 0.000 0.428 304 E N 2.323 122.492 120.200 -0.051 0.000 2.246 304 E HA 0.769 5.112 4.350 -0.012 0.000 0.266 304 E C -0.998 175.580 176.600 -0.036 0.000 0.880 304 E CA -0.578 55.797 56.400 -0.042 0.000 0.762 304 E CB 2.066 31.738 29.700 -0.047 0.000 1.180 304 E HN 0.904 nan 8.360 nan 0.000 0.416 305 A N 4.372 127.172 122.820 -0.034 0.000 2.330 305 A HA 0.653 4.966 4.320 -0.012 0.000 0.327 305 A C -0.840 176.733 177.584 -0.017 0.000 1.155 305 A CA -0.520 51.510 52.037 -0.012 0.000 0.803 305 A CB 0.877 19.882 19.000 0.009 0.000 1.208 305 A HN 0.735 nan 8.150 nan 0.000 0.477 306 E N 0.941 121.135 120.200 -0.010 0.000 2.407 306 E HA 0.650 4.993 4.350 -0.012 0.000 0.279 306 E C -0.491 176.080 176.600 -0.047 0.000 1.012 306 E CA -0.963 55.417 56.400 -0.032 0.000 0.800 306 E CB 1.391 31.033 29.700 -0.097 0.000 1.276 306 E HN 0.953 nan 8.360 nan 0.000 0.452 307 A N 0.848 123.607 122.820 -0.101 0.000 2.445 307 A HA 0.493 4.806 4.320 -0.012 0.000 0.242 307 A C 0.950 178.363 177.584 -0.285 0.000 1.075 307 A CA 0.340 52.225 52.037 -0.254 0.000 0.777 307 A CB 0.394 19.021 19.000 -0.622 0.000 1.013 307 A HN 0.855 nan 8.150 nan 0.000 0.493 308 A N 1.277 123.968 122.820 -0.215 0.000 2.208 308 A HA 0.173 4.486 4.320 -0.012 0.000 0.209 308 A C 1.019 178.546 177.584 -0.095 0.000 1.161 308 A CA 0.784 52.747 52.037 -0.123 0.000 0.782 308 A CB -0.673 18.293 19.000 -0.056 0.000 0.816 308 A HN 0.978 nan 8.150 nan 0.000 0.477 309 H N -2.128 116.925 119.070 -0.028 0.000 2.493 309 H HA 0.629 5.178 4.556 -0.012 0.000 0.341 309 H C 0.691 175.995 175.328 -0.041 0.000 1.396 309 H CA -0.278 55.749 56.048 -0.036 0.000 1.425 309 H CB 0.539 30.276 29.762 -0.041 0.000 1.697 309 H HN 0.040 nan 8.280 nan 0.000 0.645 310 G N -1.101 107.809 108.800 0.184 0.000 2.574 310 G HA2 0.164 4.117 3.960 -0.012 0.000 0.248 310 G HA3 0.164 4.117 3.960 -0.012 0.000 0.248 310 G C 0.798 175.779 174.900 0.135 0.000 1.422 310 G CA 0.069 45.221 45.100 0.088 0.000 1.051 310 G HN 0.761 nan 8.290 nan 0.000 0.560 311 T N -2.403 112.180 114.554 0.048 0.000 3.148 311 T HA 0.157 4.500 4.350 -0.012 0.000 0.253 311 T C 0.700 175.415 174.700 0.024 0.000 1.134 311 T CA 0.442 62.552 62.100 0.017 0.000 1.051 311 T CB -0.314 68.530 68.868 -0.040 0.000 0.959 311 T HN 1.256 nan 8.240 nan 0.000 0.525 312 V N 1.778 121.709 119.914 0.028 0.000 6.016 312 V HA -0.262 3.851 4.120 -0.012 0.000 0.265 312 V C 1.615 177.772 176.094 0.106 0.000 0.621 312 V CA 0.948 63.243 62.300 -0.009 0.000 0.592 312 V CB -3.276 28.444 31.823 -0.172 0.000 0.298 312 V HN 0.705 nan 8.190 nan 0.000 0.615 313 T N -0.020 114.609 114.554 0.125 0.000 2.746 313 T HA -0.213 4.130 4.350 -0.012 0.000 0.267 313 T C 1.846 176.691 174.700 0.241 0.000 1.039 313 T CA 1.739 63.954 62.100 0.191 0.000 1.142 313 T CB -0.105 68.853 68.868 0.150 0.000 0.866 313 T HN 0.718 nan 8.240 nan 0.000 0.444 314 R N 0.001 120.621 120.500 0.200 0.000 2.105 314 R HA -0.180 4.153 4.340 -0.012 0.000 0.239 314 R C 2.266 178.682 176.300 0.193 0.000 1.135 314 R CA 1.614 57.819 56.100 0.175 0.000 0.967 314 R CB -0.247 30.141 30.300 0.147 0.000 0.861 314 R HN 0.482 nan 8.270 nan 0.000 0.442 315 H N -1.658 117.474 119.070 0.103 0.000 2.389 315 H HA -0.130 4.419 4.556 -0.011 0.000 0.299 315 H C 1.426 176.875 175.328 0.201 0.000 1.081 315 H CA 1.756 57.873 56.048 0.115 0.000 1.345 315 H CB -0.316 29.491 29.762 0.075 0.000 1.393 315 H HN 0.265 nan 8.280 nan 0.000 0.520 316 Y N 1.542 121.978 120.300 0.226 0.000 2.163 316 Y HA -0.167 4.376 4.550 -0.011 0.000 0.288 316 Y C 2.135 178.165 175.900 0.218 0.000 1.136 316 Y CA 1.201 59.437 58.100 0.228 0.000 1.147 316 Y CB 0.062 38.631 38.460 0.182 0.000 0.987 316 Y HN -0.044 nan 8.280 nan 0.000 0.509 317 R N -0.160 120.429 120.500 0.149 0.000 2.139 317 R HA -0.211 4.122 4.340 -0.012 0.000 0.243 317 R C 2.223 178.511 176.300 -0.020 0.000 1.145 317 R CA 1.876 57.988 56.100 0.019 0.000 0.976 317 R CB -0.853 29.487 30.300 0.066 0.000 0.866 317 R HN 0.484 nan 8.270 nan 0.000 0.449 318 M N -0.985 118.634 119.600 0.032 0.000 2.123 318 M HA -0.164 4.309 4.480 -0.012 0.000 0.263 318 M C 2.181 178.506 176.300 0.042 0.000 1.069 318 M CA 1.435 56.748 55.300 0.021 0.000 1.133 318 M CB -0.530 32.078 32.600 0.012 0.000 1.356 318 M HN 0.003 nan 8.290 nan 0.000 0.415 319 Y N 1.538 121.822 120.300 -0.026 0.000 2.114 319 Y HA -0.327 4.216 4.550 -0.011 0.000 0.282 319 Y C 2.288 178.130 175.900 -0.097 0.000 1.165 319 Y CA 2.004 60.099 58.100 -0.008 0.000 1.148 319 Y CB -0.534 37.961 38.460 0.058 0.000 0.972 319 Y HN 0.260 nan 8.280 nan 0.000 0.504 320 Q N -0.025 119.594 119.800 -0.301 0.000 2.135 320 Q HA -0.210 4.123 4.340 -0.012 0.000 0.204 320 Q C 2.060 177.907 176.000 -0.255 0.000 0.981 320 Q CA 1.950 57.529 55.803 -0.374 0.000 0.856 320 Q CB -0.140 28.389 28.738 -0.349 0.000 0.902 320 Q HN 0.491 nan 8.270 nan 0.000 0.425 321 K N -1.288 119.012 120.400 -0.166 0.000 2.432 321 K HA 0.004 4.317 4.320 -0.012 0.000 0.196 321 K C 1.001 177.533 176.600 -0.114 0.000 1.038 321 K CA 0.647 56.867 56.287 -0.113 0.000 0.986 321 K CB 0.399 32.859 32.500 -0.068 0.000 0.782 321 K HN 0.384 nan 8.250 nan 0.000 0.485 322 G N 1.416 110.127 108.800 -0.148 0.000 2.176 322 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.232 322 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.232 322 G C -0.246 174.628 174.900 -0.042 0.000 0.986 322 G CA -0.293 44.733 45.100 -0.123 0.000 0.643 322 G HN 0.323 nan 8.290 nan 0.000 0.522 323 Q N 0.465 120.257 119.800 -0.013 0.000 2.394 323 Q HA 0.436 4.769 4.340 -0.012 0.000 0.248 323 Q C 0.365 176.418 176.000 0.087 0.000 0.992 323 Q CA -0.182 55.637 55.803 0.026 0.000 0.888 323 Q CB 1.096 29.843 28.738 0.014 0.000 1.257 323 Q HN 0.508 nan 8.270 nan 0.000 0.462 324 E N 1.326 121.585 120.200 0.099 0.000 2.384 324 E HA 0.050 4.393 4.350 -0.012 0.000 0.266 324 E C -0.852 175.844 176.600 0.162 0.000 1.012 324 E CA -0.064 56.431 56.400 0.159 0.000 0.901 324 E CB 0.672 30.461 29.700 0.148 0.000 0.967 324 E HN 0.602 nan 8.360 nan 0.000 0.435 325 T N 0.537 115.229 114.554 0.230 0.000 2.908 325 T HA 0.418 4.761 4.350 -0.012 0.000 0.290 325 T C -0.324 174.491 174.700 0.192 0.000 1.034 325 T CA -0.967 61.239 62.100 0.177 0.000 1.010 325 T CB 1.732 70.738 68.868 0.229 0.000 1.068 325 T HN 0.196 nan 8.240 nan 0.000 0.481 326 S N 1.405 117.197 115.700 0.154 0.000 2.259 326 S HA 0.481 4.944 4.470 -0.012 0.000 0.181 326 S C -0.648 174.018 174.600 0.110 0.000 1.589 326 S CA -0.566 57.704 58.200 0.117 0.000 1.234 326 S CB -0.182 63.028 63.200 0.017 0.000 1.119 326 S HN 0.827 nan 8.310 nan 0.000 0.458 327 T N 3.911 118.503 114.554 0.063 0.000 2.795 327 T HA 0.341 4.684 4.350 -0.012 0.000 0.282 327 T C -0.001 174.630 174.700 -0.116 0.000 0.980 327 T CA -0.641 61.410 62.100 -0.083 0.000 1.012 327 T CB 0.821 69.621 68.868 -0.113 0.000 0.936 327 T HN 0.521 nan 8.240 nan 0.000 0.457 328 N N 3.658 122.248 118.700 -0.183 0.000 2.420 328 N HA 0.182 4.915 4.740 -0.012 0.000 0.262 328 N C -1.975 173.523 175.510 -0.020 0.000 1.144 328 N CA -1.901 51.059 53.050 -0.150 0.000 0.952 328 N CB 1.402 39.782 38.487 -0.179 0.000 1.081 328 N HN 0.255 nan 8.380 nan 0.000 0.480 329 P HA 0.185 nan 4.420 nan 0.000 0.267 329 P C 1.231 178.693 177.300 0.270 0.000 1.289 329 P CA -0.178 63.042 63.100 0.200 0.000 0.866 329 P CB 0.594 32.422 31.700 0.213 0.000 1.309 330 I N 1.274 122.010 120.570 0.276 0.000 2.127 330 I HA -0.255 3.908 4.170 -0.012 0.000 0.241 330 I C 2.430 178.776 176.117 0.382 0.000 1.075 330 I CA 1.730 63.238 61.300 0.347 0.000 1.334 330 I CB -1.458 36.672 38.000 0.217 0.000 1.040 330 I HN -0.060 nan 8.210 nan 0.000 0.405 331 A N -0.669 122.313 122.820 0.270 0.000 1.908 331 A HA -0.225 4.088 4.320 -0.012 0.000 0.218 331 A C 2.506 180.267 177.584 0.295 0.000 1.181 331 A CA 2.369 54.553 52.037 0.244 0.000 0.627 331 A CB -1.027 18.122 19.000 0.248 0.000 0.818 331 A HN 0.444 nan 8.150 nan 0.000 0.445 332 S N -0.163 115.746 115.700 0.348 0.000 2.356 332 S HA -0.110 4.353 4.470 -0.012 0.000 0.223 332 S C 1.821 176.650 174.600 0.381 0.000 1.032 332 S CA 1.443 59.879 58.200 0.394 0.000 1.005 332 S CB -0.506 62.960 63.200 0.443 0.000 0.867 332 S HN 0.543 nan 8.310 nan 0.000 0.449 333 I N 0.389 121.145 120.570 0.311 0.000 2.163 333 I HA -0.200 3.963 4.170 -0.012 0.000 0.243 333 I C 1.769 177.992 176.117 0.176 0.000 1.085 333 I CA 1.437 62.848 61.300 0.186 0.000 1.347 333 I CB -0.389 37.666 38.000 0.091 0.000 1.044 333 I HN 0.209 nan 8.210 nan 0.000 0.408 334 F N 0.829 120.852 119.950 0.123 0.000 2.451 334 F HA -0.070 4.450 4.527 -0.012 0.000 0.299 334 F C 2.452 178.312 175.800 0.101 0.000 1.101 334 F CA 0.867 58.922 58.000 0.092 0.000 1.436 334 F CB -0.690 38.349 39.000 0.065 0.000 1.074 334 F HN -0.001 nan 8.300 nan 0.000 0.553 335 A N -0.762 122.222 122.820 0.273 0.000 1.933 335 A HA -0.188 4.125 4.320 -0.012 0.000 0.218 335 A C 1.933 179.552 177.584 0.058 0.000 1.175 335 A CA 1.389 53.516 52.037 0.149 0.000 0.628 335 A CB -1.167 17.940 19.000 0.179 0.000 0.814 335 A HN 0.511 nan 8.150 nan 0.000 0.444 336 W N 0.583 121.886 121.300 0.005 0.000 2.407 336 W HA -0.109 4.544 4.660 -0.012 0.000 0.305 336 W C 2.950 179.449 176.519 -0.034 0.000 1.196 336 W CA 2.229 59.545 57.345 -0.049 0.000 1.311 336 W CB -0.756 28.603 29.460 -0.168 0.000 1.135 336 W HN 0.466 nan 8.180 nan 0.000 0.514 337 T N -1.231 113.399 114.554 0.126 0.000 2.746 337 T HA -0.168 4.175 4.350 -0.012 0.000 0.267 337 T C 1.787 176.511 174.700 0.039 0.000 1.039 337 T CA 1.258 63.347 62.100 -0.020 0.000 1.142 337 T CB -0.355 68.333 68.868 -0.299 0.000 0.866 337 T HN -0.111 nan 8.240 nan 0.000 0.444 338 R N 1.504 122.052 120.500 0.079 0.000 2.075 338 R HA 0.217 4.550 4.340 -0.012 0.000 0.232 338 R C 2.844 179.200 176.300 0.094 0.000 1.126 338 R CA 1.433 57.586 56.100 0.089 0.000 0.963 338 R CB -1.355 29.007 30.300 0.102 0.000 0.858 338 R HN 0.595 nan 8.270 nan 0.000 0.435 339 G N 0.208 109.059 108.800 0.086 0.000 2.433 339 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.216 339 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.216 339 G C 1.369 176.358 174.900 0.148 0.000 1.186 339 G CA 0.622 45.776 45.100 0.090 0.000 0.779 339 G HN 0.224 nan 8.290 nan 0.000 0.543 340 L N 0.797 122.120 121.223 0.167 0.000 2.131 340 L HA -0.052 4.282 4.340 -0.012 0.000 0.210 340 L C 3.375 180.333 176.870 0.146 0.000 1.092 340 L CA 0.845 55.797 54.840 0.187 0.000 0.759 340 L CB -0.368 41.844 42.059 0.256 0.000 0.903 340 L HN 0.323 nan 8.230 nan 0.000 0.435 341 A N -0.686 122.208 122.820 0.123 0.000 1.972 341 A HA -0.277 4.036 4.320 -0.012 0.000 0.219 341 A C 2.079 179.730 177.584 0.111 0.000 1.169 341 A CA 1.863 53.955 52.037 0.093 0.000 0.635 341 A CB -0.662 18.375 19.000 0.063 0.000 0.810 341 A HN 0.492 nan 8.150 nan 0.000 0.446 342 H N -1.016 118.078 119.070 0.040 0.000 2.448 342 H HA 0.073 4.622 4.556 -0.012 0.000 0.292 342 H C 2.152 177.505 175.328 0.043 0.000 1.035 342 H CA 1.455 57.522 56.048 0.032 0.000 1.349 342 H CB 0.017 29.797 29.762 0.030 0.000 1.425 342 H HN 0.381 nan 8.280 nan 0.000 0.539 343 R N 0.748 121.285 120.500 0.062 0.000 2.070 343 R HA -0.035 4.298 4.340 -0.012 0.000 0.233 343 R C 2.345 178.637 176.300 -0.014 0.000 1.137 343 R CA 1.738 57.850 56.100 0.020 0.000 0.945 343 R CB -1.001 29.353 30.300 0.091 0.000 0.845 343 R HN 0.342 nan 8.270 nan 0.000 0.430 344 A N 1.235 124.071 122.820 0.027 0.000 1.859 344 A HA -0.282 4.031 4.320 -0.012 0.000 0.217 344 A C 2.162 179.734 177.584 -0.020 0.000 1.198 344 A CA 2.137 54.189 52.037 0.024 0.000 0.629 344 A CB -0.871 18.165 19.000 0.060 0.000 0.830 344 A HN 0.513 nan 8.150 nan 0.000 0.446 345 K N -0.422 119.950 120.400 -0.047 0.000 2.089 345 K HA -0.168 4.145 4.320 -0.012 0.000 0.210 345 K C 1.924 178.452 176.600 -0.121 0.000 1.048 345 K CA 1.785 58.025 56.287 -0.079 0.000 0.926 345 K CB -0.343 32.106 32.500 -0.085 0.000 0.714 345 K HN 0.502 nan 8.250 nan 0.000 0.448 346 L N 0.584 121.690 121.223 -0.195 0.000 2.056 346 L HA -0.151 4.182 4.340 -0.012 0.000 0.207 346 L C 1.235 178.060 176.870 -0.074 0.000 1.078 346 L CA 1.178 55.919 54.840 -0.164 0.000 0.749 346 L CB -0.194 41.744 42.059 -0.202 0.000 0.901 346 L HN 0.218 nan 8.230 nan 0.000 0.433 347 D N -0.692 119.680 120.400 -0.047 0.000 2.340 347 D HA 0.001 4.634 4.640 -0.012 0.000 0.217 347 D C 0.096 176.390 176.300 -0.010 0.000 1.081 347 D CA 0.050 54.040 54.000 -0.016 0.000 0.842 347 D CB -0.088 40.714 40.800 0.003 0.000 0.934 347 D HN 0.111 nan 8.370 nan 0.000 0.511 348 N N 1.659 120.349 118.700 -0.016 0.000 2.716 348 N HA -0.211 4.522 4.740 -0.012 0.000 0.250 348 N C -0.375 175.139 175.510 0.006 0.000 1.033 348 N CA 0.380 53.426 53.050 -0.007 0.000 0.727 348 N CB -1.593 36.889 38.487 -0.008 0.000 0.950 348 N HN 0.279 nan 8.380 nan 0.000 0.541 349 N N 1.416 120.125 118.700 0.015 0.000 2.719 349 N HA 0.063 4.796 4.740 -0.012 0.000 0.243 349 N C 1.126 176.665 175.510 0.048 0.000 1.104 349 N CA -0.280 52.788 53.050 0.030 0.000 0.981 349 N CB 0.536 39.045 38.487 0.037 0.000 1.290 349 N HN 0.063 nan 8.380 nan 0.000 0.513 350 K N 2.748 123.173 120.400 0.041 0.000 2.020 350 K HA -0.196 4.117 4.320 -0.012 0.000 0.212 350 K C 1.177 177.837 176.600 0.101 0.000 1.050 350 K CA 1.650 57.971 56.287 0.056 0.000 0.929 350 K CB -0.126 32.388 32.500 0.023 0.000 0.714 350 K HN 0.467 nan 8.250 nan 0.000 0.443 351 E N 1.344 121.591 120.200 0.079 0.000 2.021 351 E HA -0.202 4.141 4.350 -0.012 0.000 0.200 351 E C 2.017 178.740 176.600 0.206 0.000 1.015 351 E CA 1.048 57.518 56.400 0.116 0.000 0.824 351 E CB -0.691 29.045 29.700 0.061 0.000 0.762 351 E HN 0.127 nan 8.360 nan 0.000 0.454 352 L N 0.757 122.068 121.223 0.148 0.000 2.013 352 L HA -0.208 4.125 4.340 -0.012 0.000 0.212 352 L C 2.138 179.136 176.870 0.213 0.000 1.073 352 L CA 2.373 57.319 54.840 0.177 0.000 0.753 352 L CB -1.036 41.093 42.059 0.117 0.000 0.890 352 L HN 0.175 nan 8.230 nan 0.000 0.432 353 A N -1.334 121.580 122.820 0.157 0.000 1.978 353 A HA -0.290 4.023 4.320 -0.012 0.000 0.220 353 A C 2.262 179.928 177.584 0.136 0.000 1.170 353 A CA 2.028 54.138 52.037 0.122 0.000 0.636 353 A CB -1.141 17.913 19.000 0.091 0.000 0.810 353 A HN 0.600 nan 8.150 nan 0.000 0.448 354 F N -0.874 119.109 119.950 0.056 0.000 2.128 354 F HA -0.025 4.495 4.527 -0.012 0.000 0.295 354 F C 1.861 177.684 175.800 0.039 0.000 1.100 354 F CA 1.516 59.538 58.000 0.035 0.000 1.260 354 F CB -0.441 38.581 39.000 0.037 0.000 1.009 354 F HN 0.279 nan 8.300 nan 0.000 0.476 355 F N 1.188 121.142 119.950 0.007 0.000 2.126 355 F HA -0.150 4.370 4.527 -0.012 0.000 0.299 355 F C 2.281 177.957 175.800 -0.206 0.000 1.096 355 F CA 1.704 59.632 58.000 -0.119 0.000 1.255 355 F CB -1.032 37.965 39.000 -0.004 0.000 0.997 355 F HN 0.024 nan 8.300 nan 0.000 0.479 356 A N 0.303 123.046 122.820 -0.127 0.000 1.873 356 A HA -0.336 3.977 4.320 -0.012 0.000 0.218 356 A C 2.159 179.526 177.584 -0.363 0.000 1.193 356 A CA 2.259 54.157 52.037 -0.231 0.000 0.629 356 A CB -1.527 17.457 19.000 -0.027 0.000 0.826 356 A HN 0.661 nan 8.150 nan 0.000 0.447 357 N N -0.526 117.985 118.700 -0.315 0.000 2.120 357 N HA -0.088 4.645 4.740 -0.012 0.000 0.188 357 N C 1.906 177.150 175.510 -0.444 0.000 1.024 357 N CA 1.191 54.047 53.050 -0.324 0.000 0.852 357 N CB -0.256 38.068 38.487 -0.273 0.000 1.003 357 N HN 0.420 nan 8.380 nan 0.000 0.424 358 A N 0.815 123.247 122.820 -0.647 0.000 1.908 358 A HA -0.154 4.159 4.320 -0.012 0.000 0.218 358 A C 2.066 179.330 177.584 -0.533 0.000 1.181 358 A CA 1.087 52.746 52.037 -0.631 0.000 0.627 358 A CB -0.799 17.763 19.000 -0.729 0.000 0.818 358 A HN 0.405 nan 8.150 nan 0.000 0.445 359 L N 0.139 120.947 121.223 -0.691 0.000 2.093 359 L HA -0.109 4.224 4.340 -0.012 0.000 0.208 359 L C 2.167 178.738 176.870 -0.499 0.000 1.085 359 L CA 2.229 56.680 54.840 -0.648 0.000 0.755 359 L CB -0.681 40.872 42.059 -0.844 0.000 0.904 359 L HN 0.522 nan 8.230 nan 0.000 0.435 360 E N -0.602 119.297 120.200 -0.500 0.000 2.106 360 E HA -0.220 4.123 4.350 -0.012 0.000 0.192 360 E C 1.939 178.475 176.600 -0.107 0.000 0.984 360 E CA 1.375 57.527 56.400 -0.413 0.000 0.806 360 E CB -0.067 29.473 29.700 -0.267 0.000 0.750 360 E HN 0.650 nan 8.360 nan 0.000 0.458 361 E N 0.576 120.683 120.200 -0.154 0.000 2.028 361 E HA -0.137 4.206 4.350 -0.012 0.000 0.191 361 E C 2.289 178.852 176.600 -0.062 0.000 0.988 361 E CA 1.082 57.434 56.400 -0.079 0.000 0.799 361 E CB -0.018 29.610 29.700 -0.120 0.000 0.755 361 E HN 0.041 nan 8.360 nan 0.000 0.447 362 V N 1.467 121.302 119.914 -0.132 0.000 2.380 362 V HA -0.289 3.824 4.120 -0.012 0.000 0.251 362 V C 2.237 178.301 176.094 -0.049 0.000 1.063 362 V CA 1.965 64.200 62.300 -0.109 0.000 1.055 362 V CB -0.507 31.207 31.823 -0.181 0.000 0.657 362 V HN 0.197 nan 8.190 nan 0.000 0.455 363 S N 0.026 115.710 115.700 -0.026 0.000 2.345 363 S HA -0.030 4.433 4.470 -0.012 0.000 0.219 363 S C 1.883 176.592 174.600 0.182 0.000 1.031 363 S CA 1.567 59.822 58.200 0.092 0.000 0.984 363 S CB -0.302 63.012 63.200 0.190 0.000 0.874 363 S HN 0.533 nan 8.310 nan 0.000 0.451 364 I N 1.752 122.434 120.570 0.187 0.000 2.361 364 I HA -0.191 3.972 4.170 -0.012 0.000 0.251 364 I C 2.439 178.632 176.117 0.125 0.000 1.133 364 I CA 1.230 62.627 61.300 0.161 0.000 1.413 364 I CB -0.507 37.579 38.000 0.144 0.000 1.073 364 I HN 0.339 nan 8.210 nan 0.000 0.424 365 E N 0.524 120.783 120.200 0.097 0.000 2.047 365 E HA -0.161 4.182 4.350 -0.012 0.000 0.191 365 E C 2.171 178.850 176.600 0.132 0.000 0.987 365 E CA 1.734 58.188 56.400 0.089 0.000 0.799 365 E CB -0.177 29.555 29.700 0.053 0.000 0.752 365 E HN 0.380 nan 8.360 nan 0.000 0.449 366 T N 1.371 116.012 114.554 0.145 0.000 2.720 366 T HA -0.156 4.187 4.350 -0.012 0.000 0.268 366 T C 1.915 176.817 174.700 0.336 0.000 1.037 366 T CA 0.999 63.240 62.100 0.235 0.000 1.144 366 T CB -0.166 68.773 68.868 0.120 0.000 0.864 366 T HN 0.114 nan 8.240 nan 0.000 0.444 367 I N 0.655 121.396 120.570 0.285 0.000 2.233 367 I HA -0.098 4.065 4.170 -0.012 0.000 0.243 367 I C 2.497 178.696 176.117 0.138 0.000 1.093 367 I CA 1.268 62.716 61.300 0.245 0.000 1.380 367 I CB -0.375 37.747 38.000 0.203 0.000 1.067 367 I HN 0.276 nan 8.210 nan 0.000 0.413 368 E N 0.927 121.194 120.200 0.112 0.000 2.333 368 E HA -0.145 4.198 4.350 -0.012 0.000 0.198 368 E C 1.753 178.379 176.600 0.043 0.000 1.007 368 E CA 0.907 57.347 56.400 0.067 0.000 0.845 368 E CB -0.063 29.676 29.700 0.065 0.000 0.766 368 E HN 0.476 nan 8.360 nan 0.000 0.507 369 A N -0.151 122.710 122.820 0.068 0.000 2.307 369 A HA 0.371 4.684 4.320 -0.012 0.000 0.218 369 A C 1.574 179.031 177.584 -0.211 0.000 1.228 369 A CA 0.675 52.722 52.037 0.016 0.000 0.857 369 A CB 0.026 19.122 19.000 0.160 0.000 0.897 369 A HN 0.315 nan 8.150 nan 0.000 0.495 370 G N -1.218 107.473 108.800 -0.181 0.000 2.284 370 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.216 370 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.216 370 G C 0.041 174.767 174.900 -0.290 0.000 1.009 370 G CA -0.100 44.810 45.100 -0.316 0.000 0.625 370 G HN 0.409 nan 8.290 nan 0.000 0.501 371 F N 2.619 122.647 119.950 0.130 0.000 2.444 371 F HA 0.742 5.262 4.527 -0.012 0.000 0.360 371 F C 0.950 176.917 175.800 0.278 0.000 1.106 371 F CA 0.217 58.336 58.000 0.197 0.000 1.170 371 F CB 0.924 40.046 39.000 0.203 0.000 1.113 371 F HN 0.387 nan 8.300 nan 0.000 0.521 372 M N 0.772 120.567 119.600 0.324 0.000 2.732 372 M HA 0.519 4.992 4.480 -0.012 0.000 0.272 372 M C -0.797 175.438 176.300 -0.108 0.000 1.203 372 M CA -0.912 54.390 55.300 0.004 0.000 0.841 372 M CB 2.065 34.663 32.600 -0.004 0.000 1.685 372 M HN 0.439 nan 8.290 nan 0.000 0.492 373 T N -1.265 113.034 114.554 -0.424 0.000 2.729 373 T HA 0.305 4.648 4.350 -0.012 0.000 0.298 373 T C 0.734 175.344 174.700 -0.150 0.000 1.013 373 T CA -0.126 61.830 62.100 -0.240 0.000 0.957 373 T CB 1.223 69.877 68.868 -0.358 0.000 1.130 373 T HN 0.936 nan 8.240 nan 0.000 0.526 374 K N 0.433 120.652 120.400 -0.302 0.000 2.057 374 K HA -0.143 4.171 4.320 -0.012 0.000 0.206 374 K C 2.037 178.470 176.600 -0.278 0.000 1.050 374 K CA 1.625 57.567 56.287 -0.574 0.000 0.935 374 K CB -0.350 31.596 32.500 -0.923 0.000 0.715 374 K HN 0.795 nan 8.250 nan 0.000 0.439 375 D N 0.876 121.160 120.400 -0.193 0.000 2.182 375 D HA -0.228 4.406 4.640 -0.012 0.000 0.201 375 D C 1.912 178.151 176.300 -0.101 0.000 0.986 375 D CA 1.170 55.094 54.000 -0.127 0.000 0.847 375 D CB -0.366 40.365 40.800 -0.115 0.000 0.942 375 D HN 0.313 nan 8.370 nan 0.000 0.467 376 L N 0.492 121.650 121.223 -0.109 0.000 2.068 376 L HA 0.026 4.359 4.340 -0.012 0.000 0.204 376 L C 2.863 179.710 176.870 -0.038 0.000 1.076 376 L CA 0.967 55.765 54.840 -0.071 0.000 0.753 376 L CB -0.558 41.451 42.059 -0.083 0.000 0.910 376 L HN 0.042 nan 8.230 nan 0.000 0.439 377 A N 0.092 122.896 122.820 -0.026 0.000 2.131 377 A HA -0.133 4.180 4.320 -0.012 0.000 0.220 377 A C 2.398 179.983 177.584 0.003 0.000 1.158 377 A CA 1.621 53.670 52.037 0.020 0.000 0.665 377 A CB -0.469 18.595 19.000 0.106 0.000 0.795 377 A HN 0.438 nan 8.150 nan 0.000 0.460 378 A N -1.270 121.530 122.820 -0.032 0.000 1.935 378 A HA -0.027 4.286 4.320 -0.012 0.000 0.214 378 A C 2.199 179.773 177.584 -0.018 0.000 1.178 378 A CA 1.290 53.310 52.037 -0.028 0.000 0.640 378 A CB -1.037 17.934 19.000 -0.049 0.000 0.825 378 A HN 0.580 nan 8.150 nan 0.000 0.447 379 C N -0.329 118.959 119.300 -0.021 0.000 2.425 379 C HA -0.057 4.397 4.460 -0.012 0.000 0.277 379 C C 2.519 177.505 174.990 -0.006 0.000 1.280 379 C CA 0.925 59.936 59.018 -0.013 0.000 1.744 379 C CB -1.294 26.438 27.740 -0.012 0.000 1.989 379 C HN 0.608 nan 8.230 nan 0.000 0.491 380 I N 0.451 121.019 120.570 -0.003 0.000 2.277 380 I HA -0.121 4.042 4.170 -0.012 0.000 0.243 380 I C 2.369 178.487 176.117 0.002 0.000 1.094 380 I CA 1.518 62.819 61.300 0.001 0.000 1.393 380 I CB -0.394 37.608 38.000 0.004 0.000 1.078 380 I HN 0.334 nan 8.210 nan 0.000 0.417 381 K N 0.513 120.916 120.400 0.006 0.000 2.348 381 K HA 0.295 4.608 4.320 -0.012 0.000 0.194 381 K C 0.558 177.162 176.600 0.006 0.000 1.052 381 K CA 0.487 56.779 56.287 0.009 0.000 1.004 381 K CB 0.777 33.288 32.500 0.019 0.000 0.873 381 K HN 0.376 nan 8.250 nan 0.000 0.523 382 G N 1.837 110.638 108.800 0.001 0.000 2.721 382 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.686 382 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.686 382 G C 0.233 175.133 174.900 0.000 0.000 1.236 382 G CA -0.856 44.243 45.100 -0.002 0.000 0.786 382 G HN -0.055 nan 8.290 nan 0.000 0.616 383 L N 2.168 123.388 121.223 -0.006 0.000 1.976 383 L HA -0.112 4.221 4.340 -0.012 0.000 0.223 383 L C 0.625 177.498 176.870 0.005 0.000 1.081 383 L CA 3.264 58.100 54.840 -0.006 0.000 0.784 383 L CB -2.066 39.987 42.059 -0.010 0.000 0.896 383 L HN 0.587 nan 8.230 nan 0.000 0.438 384 P HA -0.043 nan 4.420 nan 0.000 0.236 384 P C 0.544 177.854 177.300 0.016 0.000 1.172 384 P CA 0.926 64.032 63.100 0.010 0.000 0.759 384 P CB 0.018 31.722 31.700 0.006 0.000 0.843 385 N N -1.414 117.297 118.700 0.019 0.000 2.235 385 N HA 0.089 4.822 4.740 -0.012 0.000 0.231 385 N C -0.528 175.005 175.510 0.038 0.000 1.177 385 N CA 0.035 53.099 53.050 0.023 0.000 0.874 385 N CB 0.945 39.441 38.487 0.015 0.000 1.097 385 N HN -0.016 nan 8.380 nan 0.000 0.518 386 V N 1.854 121.800 119.914 0.053 0.000 2.432 386 V HA 0.234 4.347 4.120 -0.012 0.000 0.275 386 V C 0.343 176.513 176.094 0.127 0.000 1.043 386 V CA -0.460 61.897 62.300 0.096 0.000 0.925 386 V CB 1.496 33.379 31.823 0.101 0.000 0.985 386 V HN 0.074 nan 8.190 nan 0.000 0.466 387 Q N 2.693 122.564 119.800 0.118 0.000 2.204 387 Q HA 0.436 4.769 4.340 -0.012 0.000 0.254 387 Q C 0.824 176.850 176.000 0.043 0.000 0.981 387 Q CA -0.932 54.916 55.803 0.077 0.000 0.897 387 Q CB 1.481 30.233 28.738 0.023 0.000 1.273 387 Q HN 0.504 nan 8.270 nan 0.000 0.464 388 R N 0.695 121.160 120.500 -0.058 0.000 2.193 388 R HA -0.099 4.234 4.340 -0.012 0.000 0.229 388 R C 1.513 177.529 176.300 -0.474 0.000 1.110 388 R CA 1.861 57.761 56.100 -0.333 0.000 0.988 388 R CB -0.244 29.964 30.300 -0.154 0.000 0.871 388 R HN 0.668 nan 8.270 nan 0.000 0.458 389 S N -1.281 114.286 115.700 -0.220 0.000 2.593 389 S HA 0.055 4.518 4.470 -0.012 0.000 0.217 389 S C 0.467 174.994 174.600 -0.121 0.000 0.966 389 S CA 0.314 58.423 58.200 -0.152 0.000 0.914 389 S CB 0.187 63.346 63.200 -0.069 0.000 0.776 389 S HN 0.200 nan 8.310 nan 0.000 0.523 390 D N 0.549 120.875 120.400 -0.124 0.000 2.360 390 D HA 0.238 4.871 4.640 -0.012 0.000 0.210 390 D C 0.138 176.508 176.300 0.116 0.000 1.047 390 D CA 0.337 54.351 54.000 0.023 0.000 0.854 390 D CB 0.223 41.090 40.800 0.112 0.000 0.936 390 D HN 0.751 nan 8.370 nan 0.000 0.514 391 Y N -1.795 118.531 120.300 0.044 0.000 2.705 391 Y HA 0.590 5.133 4.550 -0.012 0.000 0.332 391 Y C -1.566 174.393 175.900 0.099 0.000 1.221 391 Y CA -1.533 56.600 58.100 0.055 0.000 1.059 391 Y CB 0.768 39.238 38.460 0.017 0.000 1.298 391 Y HN -0.352 nan 8.280 nan 0.000 0.459 392 L N 2.672 124.106 121.223 0.352 0.000 2.333 392 L HA 0.489 4.822 4.340 -0.012 0.000 0.269 392 L C -0.126 176.969 176.870 0.374 0.000 1.010 392 L CA -1.172 53.848 54.840 0.299 0.000 0.818 392 L CB 1.913 44.172 42.059 0.333 0.000 1.306 392 L HN 0.904 nan 8.230 nan 0.000 0.430 393 N N -0.560 118.330 118.700 0.318 0.000 2.354 393 N HA 0.069 4.802 4.740 -0.012 0.000 0.246 393 N C 0.359 176.027 175.510 0.263 0.000 1.285 393 N CA -0.444 52.791 53.050 0.309 0.000 0.925 393 N CB 0.909 39.583 38.487 0.312 0.000 1.174 393 N HN 0.540 nan 8.380 nan 0.000 0.478 394 T N 0.525 115.184 114.554 0.175 0.000 2.680 394 T HA -0.187 4.156 4.350 -0.012 0.000 0.268 394 T C 1.233 175.891 174.700 -0.070 0.000 1.033 394 T CA 1.746 63.834 62.100 -0.020 0.000 1.152 394 T CB -0.455 68.246 68.868 -0.279 0.000 0.859 394 T HN 0.493 nan 8.240 nan 0.000 0.452 395 F N 1.005 121.041 119.950 0.145 0.000 2.416 395 F HA 0.165 4.685 4.527 -0.011 0.000 0.296 395 F C 2.418 178.277 175.800 0.099 0.000 1.099 395 F CA 0.346 58.410 58.000 0.107 0.000 1.427 395 F CB -0.309 38.747 39.000 0.093 0.000 1.079 395 F HN 0.199 nan 8.300 nan 0.000 0.536 396 E N -0.193 120.184 120.200 0.296 0.000 2.072 396 E HA -0.180 4.163 4.350 -0.012 0.000 0.190 396 E C 1.928 178.635 176.600 0.179 0.000 0.982 396 E CA 1.073 57.596 56.400 0.205 0.000 0.803 396 E CB -0.349 29.473 29.700 0.203 0.000 0.755 396 E HN 0.342 nan 8.360 nan 0.000 0.453 397 F N 1.375 121.374 119.950 0.081 0.000 2.134 397 F HA -0.211 4.309 4.527 -0.012 0.000 0.299 397 F C 2.130 177.939 175.800 0.016 0.000 1.097 397 F CA 1.282 59.316 58.000 0.057 0.000 1.264 397 F CB -0.026 39.018 39.000 0.073 0.000 1.001 397 F HN -0.041 nan 8.300 nan 0.000 0.479 398 M N 0.032 119.617 119.600 -0.024 0.000 2.159 398 M HA -0.206 4.267 4.480 -0.012 0.000 0.263 398 M C 1.806 178.024 176.300 -0.137 0.000 1.063 398 M CA 1.480 56.701 55.300 -0.132 0.000 1.110 398 M CB -1.298 31.272 32.600 -0.049 0.000 1.374 398 M HN 0.120 nan 8.290 nan 0.000 0.411 399 D N 0.099 120.467 120.400 -0.054 0.000 2.144 399 D HA -0.144 4.489 4.640 -0.012 0.000 0.200 399 D C 1.975 178.197 176.300 -0.130 0.000 0.978 399 D CA 1.110 55.078 54.000 -0.053 0.000 0.833 399 D CB -0.097 40.706 40.800 0.005 0.000 0.961 399 D HN 0.142 nan 8.370 nan 0.000 0.470 400 K N 1.012 121.297 120.400 -0.191 0.000 2.026 400 K HA -0.033 4.281 4.320 -0.012 0.000 0.208 400 K C 2.191 178.603 176.600 -0.312 0.000 1.048 400 K CA 0.834 56.948 56.287 -0.288 0.000 0.929 400 K CB -0.626 31.675 32.500 -0.332 0.000 0.713 400 K HN 0.116 nan 8.250 nan 0.000 0.439 401 L N -0.396 120.583 121.223 -0.408 0.000 2.079 401 L HA -0.104 4.229 4.340 -0.012 0.000 0.210 401 L C 2.414 179.155 176.870 -0.214 0.000 1.081 401 L CA 1.437 56.065 54.840 -0.354 0.000 0.752 401 L CB -1.016 40.772 42.059 -0.452 0.000 0.896 401 L HN 0.431 nan 8.230 nan 0.000 0.433 402 G N -0.088 108.611 108.800 -0.168 0.000 2.459 402 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.217 402 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.217 402 G C 1.387 176.256 174.900 -0.052 0.000 1.183 402 G CA 0.716 45.769 45.100 -0.077 0.000 0.776 402 G HN 0.403 nan 8.290 nan 0.000 0.552 403 E N 0.621 120.773 120.200 -0.081 0.000 2.049 403 E HA -0.176 4.167 4.350 -0.012 0.000 0.198 403 E C 2.439 179.001 176.600 -0.064 0.000 1.007 403 E CA 1.375 57.736 56.400 -0.065 0.000 0.809 403 E CB -0.266 29.376 29.700 -0.097 0.000 0.749 403 E HN 0.579 nan 8.360 nan 0.000 0.450 404 N N 0.494 119.133 118.700 -0.101 0.000 2.120 404 N HA -0.158 4.575 4.740 -0.012 0.000 0.188 404 N C 1.933 177.387 175.510 -0.093 0.000 1.024 404 N CA 0.500 53.496 53.050 -0.089 0.000 0.852 404 N CB -0.115 38.312 38.487 -0.101 0.000 1.003 404 N HN 0.017 nan 8.380 nan 0.000 0.424 405 L N 2.149 123.300 121.223 -0.121 0.000 2.042 405 L HA -0.175 4.158 4.340 -0.012 0.000 0.210 405 L C 2.132 178.909 176.870 -0.154 0.000 1.076 405 L CA 1.772 56.507 54.840 -0.174 0.000 0.749 405 L CB -0.451 41.491 42.059 -0.195 0.000 0.893 405 L HN 0.042 nan 8.230 nan 0.000 0.432 406 K N -0.738 119.641 120.400 -0.035 0.000 2.097 406 K HA -0.158 4.155 4.320 -0.012 0.000 0.206 406 K C 1.947 178.556 176.600 0.016 0.000 1.049 406 K CA 1.507 57.826 56.287 0.055 0.000 0.933 406 K CB -0.013 32.560 32.500 0.123 0.000 0.717 406 K HN 0.330 nan 8.250 nan 0.000 0.442 407 I N 1.595 122.160 120.570 -0.008 0.000 2.163 407 I HA -0.216 3.947 4.170 -0.012 0.000 0.240 407 I C 2.356 178.469 176.117 -0.007 0.000 1.081 407 I CA 1.300 62.599 61.300 -0.003 0.000 1.353 407 I CB -1.371 36.623 38.000 -0.010 0.000 1.054 407 I HN 0.145 nan 8.210 nan 0.000 0.407 408 K N 1.770 122.150 120.400 -0.035 0.000 2.059 408 K HA -0.161 4.152 4.320 -0.012 0.000 0.212 408 K C 2.053 178.654 176.600 0.001 0.000 1.050 408 K CA 1.685 57.952 56.287 -0.034 0.000 0.927 408 K CB -0.613 31.831 32.500 -0.093 0.000 0.714 408 K HN 0.314 nan 8.250 nan 0.000 0.447 409 L N -0.313 120.894 121.223 -0.027 0.000 2.217 409 L HA -0.021 4.312 4.340 -0.012 0.000 0.211 409 L C 2.418 179.326 176.870 0.062 0.000 1.107 409 L CA 0.849 55.707 54.840 0.029 0.000 0.783 409 L CB -0.471 41.543 42.059 -0.075 0.000 0.919 409 L HN 0.321 nan 8.230 nan 0.000 0.442 410 A N -0.238 122.608 122.820 0.043 0.000 1.872 410 A HA -0.184 4.129 4.320 -0.012 0.000 0.214 410 A C 2.222 179.830 177.584 0.040 0.000 1.187 410 A CA 1.089 53.153 52.037 0.045 0.000 0.614 410 A CB -0.310 18.713 19.000 0.039 0.000 0.826 410 A HN 0.418 nan 8.150 nan 0.000 0.442 411 Q N -0.540 119.284 119.800 0.039 0.000 2.167 411 Q HA 0.002 4.335 4.340 -0.012 0.000 0.202 411 Q C 2.166 178.194 176.000 0.047 0.000 0.970 411 Q CA 1.180 57.005 55.803 0.038 0.000 0.855 411 Q CB -0.323 28.436 28.738 0.035 0.000 0.911 411 Q HN 0.650 nan 8.270 nan 0.000 0.438 412 A N 0.714 123.582 122.820 0.081 0.000 2.168 412 A HA -0.043 4.270 4.320 -0.012 0.000 0.215 412 A C 1.106 178.689 177.584 -0.002 0.000 1.152 412 A CA 0.375 52.468 52.037 0.094 0.000 0.716 412 A CB -0.000 19.180 19.000 0.301 0.000 0.794 412 A HN -0.003 nan 8.150 nan 0.000 0.465 413 K N 0.000 120.406 120.400 0.010 0.000 2.780 413 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 413 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 413 K CB 0.000 32.505 32.500 0.008 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543