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 3q1k_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKLRVGIVFG GKSAEHEVSL QSAKNIVDAI DKTRFDVVLL GIDKAGQWHV DATA SEQUENCE NDAENYLQNA DDPAHIALRP SAISLAQVPG KHQHQLINAQ NGQPLPTVDV DATA SEQUENCE IFPIVHGTLG EDGSLQGXLR VANLPFVGSD VLSSAACXDK DVAKRLLRDA DATA SEQUENCE GLNIAPFITL TRTNRHAFSF AEVESRLGLP LFVKPANQGS SVGVSKVANE DATA SEQUENCE AQYQQAVALA FEFDHKVVVE QGIKGREIEC AVLGNDNPQA STCGEIVLXX DATA SEQUENCE XXXXXXXXXX XXXXAQVVVP AQIPSEVNDK IRAIAIQAYQ TLGCAGXARV DATA SEQUENCE DVFLTADNEV VINEINTLPG FTNISXYPKL WQASGLGYTD LISRLIELAL DATA SEQUENCE ERHTANNALK TT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 K N 1.819 122.210 120.400 -0.015 0.000 2.098 3 K HA 0.633 4.953 4.320 -0.000 0.000 0.261 3 K C -0.304 176.313 176.600 0.029 0.000 0.987 3 K CA -0.630 55.642 56.287 -0.024 0.000 0.916 3 K CB 1.276 33.756 32.500 -0.033 0.000 1.039 3 K HN 0.618 nan 8.250 nan 0.000 0.455 4 L N 2.788 124.051 121.223 0.068 0.000 2.499 4 L HA 0.023 4.363 4.340 -0.000 0.000 0.273 4 L C 0.436 177.411 176.870 0.176 0.000 1.195 4 L CA 0.320 55.250 54.840 0.150 0.000 0.882 4 L CB 0.113 42.341 42.059 0.282 0.000 1.133 4 L HN 0.415 nan 8.230 nan 0.000 0.483 5 R N 2.688 123.245 120.500 0.096 0.000 2.234 5 R HA 0.319 4.659 4.340 -0.000 0.000 0.324 5 R C -0.852 175.479 176.300 0.053 0.000 1.054 5 R CA -0.430 55.713 56.100 0.072 0.000 0.912 5 R CB 1.068 31.389 30.300 0.035 0.000 1.030 5 R HN 0.332 nan 8.270 nan 0.000 0.455 6 V N 3.034 122.971 119.914 0.038 0.000 2.350 6 V HA 0.326 4.446 4.120 -0.000 0.000 0.276 6 V C 0.673 176.760 176.094 -0.013 0.000 1.028 6 V CA -0.782 61.504 62.300 -0.023 0.000 0.860 6 V CB 1.584 33.326 31.823 -0.135 0.000 0.990 6 V HN 0.912 nan 8.190 nan 0.000 0.453 7 G N 5.660 114.465 108.800 0.009 0.000 2.356 7 G HA2 0.571 4.531 3.960 -0.000 0.000 0.300 7 G HA3 0.571 4.531 3.960 -0.000 0.000 0.300 7 G C -0.352 174.564 174.900 0.028 0.000 1.107 7 G CA -0.416 44.699 45.100 0.024 0.000 0.960 7 G HN 0.679 nan 8.290 nan 0.000 0.418 8 I N 3.018 123.589 120.570 0.003 0.000 2.301 8 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 8 I C -0.142 176.031 176.117 0.093 0.000 1.046 8 I CA -0.538 60.760 61.300 -0.003 0.000 1.282 8 I CB 1.540 39.448 38.000 -0.155 0.000 1.409 8 I HN 0.016 nan 8.210 nan 0.000 0.484 9 V N 8.281 128.209 119.914 0.024 0.000 2.383 9 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 9 V C -0.245 175.821 176.094 -0.047 0.000 1.036 9 V CA -0.368 61.849 62.300 -0.139 0.000 0.889 9 V CB 0.608 32.240 31.823 -0.318 0.000 0.985 9 V HN 0.602 nan 8.190 nan 0.000 0.459 10 F N 2.242 121.994 119.950 -0.330 0.000 2.686 10 F HA 0.980 5.507 4.527 -0.000 0.000 0.311 10 F C 0.456 176.086 175.800 -0.284 0.000 1.128 10 F CA 0.039 57.872 58.000 -0.278 0.000 0.946 10 F CB 1.518 40.393 39.000 -0.208 0.000 1.336 10 F HN 0.937 nan 8.300 nan 0.000 0.457 11 G N 0.609 109.256 108.800 -0.256 0.000 3.035 11 G HA2 0.443 4.403 3.960 -0.000 0.000 0.242 11 G HA3 0.443 4.403 3.960 -0.000 0.000 0.242 11 G C 0.501 175.241 174.900 -0.267 0.000 1.524 11 G CA 0.452 45.243 45.100 -0.515 0.000 1.038 11 G HN 3.111 nan 8.290 nan 0.000 0.561 12 G N -0.616 108.143 108.800 -0.067 0.000 2.662 12 G HA2 0.331 4.291 3.960 -0.000 0.000 0.686 12 G HA3 0.331 4.291 3.960 -0.000 0.000 0.686 12 G C -0.171 174.849 174.900 0.201 0.000 1.271 12 G CA 0.651 45.770 45.100 0.032 0.000 0.816 12 G HN 1.479 nan 8.290 nan 0.000 0.608 13 K N 0.324 120.789 120.400 0.109 0.000 2.307 13 K HA 0.506 4.826 4.320 -0.000 0.000 0.240 13 K C 0.186 176.841 176.600 0.092 0.000 1.214 13 K CA 0.388 56.729 56.287 0.090 0.000 1.149 13 K CB -0.397 32.142 32.500 0.065 0.000 1.668 13 K HN 0.833 nan 8.250 nan 0.000 0.314 14 S N 0.796 116.570 115.700 0.124 0.000 2.541 14 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 14 S C 0.696 175.375 174.600 0.132 0.000 1.133 14 S CA -0.228 58.041 58.200 0.115 0.000 0.876 14 S CB 1.568 64.833 63.200 0.107 0.000 1.105 14 S HN 0.442 nan 8.310 nan 0.000 0.470 15 A N 2.696 125.582 122.820 0.111 0.000 1.948 15 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 15 A C 1.290 178.943 177.584 0.115 0.000 1.177 15 A CA 1.929 54.028 52.037 0.103 0.000 0.636 15 A CB -0.724 18.324 19.000 0.081 0.000 0.815 15 A HN 0.906 nan 8.150 nan 0.000 0.449 16 E N -1.473 118.802 120.200 0.125 0.000 2.416 16 E HA 0.037 4.387 4.350 -0.000 0.000 0.189 16 E C 1.163 177.875 176.600 0.186 0.000 1.091 16 E CA 0.190 56.673 56.400 0.140 0.000 0.889 16 E CB -0.270 29.517 29.700 0.145 0.000 1.015 16 E HN 0.865 nan 8.360 nan 0.000 0.479 17 H N 1.609 120.732 119.070 0.088 0.000 2.289 17 H HA -0.206 4.350 4.556 -0.000 0.000 0.294 17 H C 1.558 176.948 175.328 0.102 0.000 1.095 17 H CA 2.236 58.331 56.048 0.079 0.000 1.256 17 H CB 0.376 30.169 29.762 0.052 0.000 1.359 17 H HN 0.032 nan 8.280 nan 0.000 0.487 18 E N -0.260 120.078 120.200 0.231 0.000 2.110 18 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 18 E C 2.506 179.167 176.600 0.101 0.000 0.988 18 E CA 1.136 57.633 56.400 0.162 0.000 0.804 18 E CB -0.207 29.577 29.700 0.140 0.000 0.745 18 E HN 0.364 nan 8.360 nan 0.000 0.458 19 V N 0.453 120.436 119.914 0.114 0.000 2.287 19 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 19 V C 2.352 178.576 176.094 0.216 0.000 1.053 19 V CA 1.974 64.350 62.300 0.127 0.000 1.027 19 V CB -0.877 30.997 31.823 0.085 0.000 0.646 19 V HN 0.303 nan 8.190 nan 0.000 0.447 20 S N -0.286 115.551 115.700 0.228 0.000 2.359 20 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 20 S C 1.982 176.632 174.600 0.084 0.000 1.035 20 S CA 1.762 60.027 58.200 0.108 0.000 1.018 20 S CB -0.412 62.752 63.200 -0.059 0.000 0.876 20 S HN 0.502 nan 8.310 nan 0.000 0.448 21 L N 0.727 121.986 121.223 0.060 0.000 2.043 21 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 21 L C 2.911 179.807 176.870 0.043 0.000 1.075 21 L CA 1.886 56.791 54.840 0.108 0.000 0.752 21 L CB -0.647 41.461 42.059 0.082 0.000 0.891 21 L HN 0.457 nan 8.230 nan 0.000 0.432 22 Q N -0.834 118.999 119.800 0.054 0.000 2.046 22 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 22 Q C 2.442 178.475 176.000 0.054 0.000 0.975 22 Q CA 1.674 57.502 55.803 0.041 0.000 0.836 22 Q CB -0.015 28.750 28.738 0.045 0.000 0.896 22 Q HN 0.396 nan 8.270 nan 0.000 0.428 23 S N 0.807 116.575 115.700 0.113 0.000 2.365 23 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 23 S C 2.028 176.645 174.600 0.028 0.000 1.039 23 S CA 1.233 59.528 58.200 0.159 0.000 1.033 23 S CB -0.377 62.991 63.200 0.280 0.000 0.887 23 S HN 0.522 nan 8.310 nan 0.000 0.447 24 A N 1.359 124.112 122.820 -0.111 0.000 1.930 24 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 24 A C 2.024 179.466 177.584 -0.237 0.000 1.175 24 A CA 1.743 53.582 52.037 -0.329 0.000 0.627 24 A CB -0.501 18.037 19.000 -0.770 0.000 0.815 24 A HN 0.472 nan 8.150 nan 0.000 0.443 25 K N -0.006 120.329 120.400 -0.108 0.000 2.009 25 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 25 K C 1.891 178.504 176.600 0.023 0.000 1.049 25 K CA 1.692 57.977 56.287 -0.003 0.000 0.929 25 K CB -0.286 32.205 32.500 -0.014 0.000 0.714 25 K HN 0.559 nan 8.250 nan 0.000 0.440 26 N N 0.659 119.392 118.700 0.056 0.000 2.069 26 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 26 N C 2.014 177.649 175.510 0.208 0.000 1.031 26 N CA 1.676 54.824 53.050 0.164 0.000 0.852 26 N CB -0.215 38.386 38.487 0.189 0.000 1.018 26 N HN 0.240 nan 8.380 nan 0.000 0.423 27 I N 0.960 121.569 120.570 0.064 0.000 2.179 27 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 27 I C 2.307 178.329 176.117 -0.159 0.000 1.088 27 I CA 0.808 62.021 61.300 -0.146 0.000 1.357 27 I CB -0.326 37.420 38.000 -0.423 0.000 1.051 27 I HN -0.095 nan 8.210 nan 0.000 0.409 28 V N 0.850 120.674 119.914 -0.149 0.000 2.332 28 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 28 V C 2.057 178.128 176.094 -0.038 0.000 1.055 28 V CA 2.041 64.266 62.300 -0.125 0.000 1.038 28 V CB -0.700 31.041 31.823 -0.137 0.000 0.651 28 V HN 0.409 nan 8.190 nan 0.000 0.450 29 D N 0.334 120.742 120.400 0.014 0.000 2.178 29 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 29 D C 1.963 178.295 176.300 0.054 0.000 0.980 29 D CA 1.721 55.750 54.000 0.048 0.000 0.842 29 D CB -0.090 40.753 40.800 0.071 0.000 0.948 29 D HN 0.507 nan 8.370 nan 0.000 0.472 30 A N -0.005 122.845 122.820 0.050 0.000 2.197 30 A HA 0.185 4.505 4.320 -0.000 0.000 0.210 30 A C 1.157 178.729 177.584 -0.020 0.000 1.180 30 A CA -0.412 51.650 52.037 0.042 0.000 0.846 30 A CB 0.067 19.127 19.000 0.101 0.000 0.884 30 A HN 0.192 nan 8.150 nan 0.000 0.487 31 I N 1.196 121.736 120.570 -0.050 0.000 2.815 31 I HA -0.056 4.114 4.170 -0.000 0.000 0.291 31 I C -0.164 176.011 176.117 0.097 0.000 1.209 31 I CA -0.078 61.221 61.300 -0.003 0.000 1.431 31 I CB 0.500 38.474 38.000 -0.043 0.000 1.351 31 I HN 0.188 nan 8.210 nan 0.000 0.585 32 D N 7.930 128.446 120.400 0.194 0.000 2.357 32 D HA -0.031 4.609 4.640 -0.000 0.000 0.265 32 D C 0.794 177.161 176.300 0.113 0.000 1.334 32 D CA 0.058 54.142 54.000 0.140 0.000 0.984 32 D CB 0.627 41.495 40.800 0.113 0.000 1.077 32 D HN 0.336 nan 8.370 nan 0.000 0.514 33 K N 1.765 122.204 120.400 0.064 0.000 2.442 33 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 33 K C 1.736 178.332 176.600 -0.008 0.000 1.044 33 K CA 1.042 57.355 56.287 0.043 0.000 0.941 33 K CB -0.562 31.954 32.500 0.028 0.000 0.759 33 K HN 0.600 nan 8.250 nan 0.000 0.472 34 T N -2.822 111.703 114.554 -0.049 0.000 3.067 34 T HA 0.089 4.439 4.350 -0.000 0.000 0.257 34 T C 1.860 176.444 174.700 -0.194 0.000 1.105 34 T CA 0.173 62.218 62.100 -0.092 0.000 1.104 34 T CB 0.187 69.010 68.868 -0.075 0.000 0.925 34 T HN 0.121 nan 8.240 nan 0.000 0.498 35 R N -0.654 119.629 120.500 -0.362 0.000 2.206 35 R HA 0.365 4.705 4.340 -0.000 0.000 0.198 35 R C -0.661 175.154 176.300 -0.808 0.000 0.986 35 R CA 0.341 55.980 56.100 -0.767 0.000 1.029 35 R CB 0.364 29.841 30.300 -1.372 0.000 0.966 35 R HN 0.357 nan 8.270 nan 0.000 0.487 36 F N 0.123 120.065 119.950 -0.013 0.000 2.569 36 F HA 0.312 4.839 4.527 -0.000 0.000 0.312 36 F C -0.697 175.092 175.800 -0.018 0.000 1.109 36 F CA -1.663 56.329 58.000 -0.014 0.000 0.919 36 F CB 1.508 40.500 39.000 -0.014 0.000 1.211 36 F HN -0.299 nan 8.300 nan 0.000 0.446 37 D N 2.293 122.797 120.400 0.174 0.000 2.232 37 D HA 0.407 5.047 4.640 -0.000 0.000 0.242 37 D C -0.490 175.851 176.300 0.069 0.000 1.093 37 D CA -0.145 53.908 54.000 0.089 0.000 0.845 37 D CB 1.952 42.785 40.800 0.056 0.000 1.124 37 D HN 0.385 nan 8.370 nan 0.000 0.467 38 V N 0.854 120.782 119.914 0.024 0.000 2.567 38 V HA 0.620 4.740 4.120 -0.000 0.000 0.289 38 V C -0.099 175.975 176.094 -0.033 0.000 1.049 38 V CA -0.675 61.610 62.300 -0.025 0.000 0.969 38 V CB 1.629 33.403 31.823 -0.082 0.000 0.995 38 V HN 0.250 nan 8.190 nan 0.000 0.471 39 V N 6.540 126.436 119.914 -0.030 0.000 2.487 39 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 39 V C -0.531 175.550 176.094 -0.022 0.000 1.028 39 V CA -0.705 61.585 62.300 -0.017 0.000 0.860 39 V CB 1.463 33.295 31.823 0.015 0.000 0.991 39 V HN 0.945 nan 8.190 nan 0.000 0.427 40 L N 7.211 128.417 121.223 -0.028 0.000 2.261 40 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 40 L C -0.315 176.628 176.870 0.122 0.000 1.059 40 L CA -0.304 54.560 54.840 0.041 0.000 0.816 40 L CB 1.154 43.143 42.059 -0.117 0.000 1.191 40 L HN 0.562 nan 8.230 nan 0.000 0.431 41 L N 4.360 125.650 121.223 0.112 0.000 2.417 41 L HA 0.383 4.723 4.340 -0.000 0.000 0.258 41 L C 0.827 177.429 176.870 -0.447 0.000 1.088 41 L CA -0.374 54.413 54.840 -0.088 0.000 0.975 41 L CB 0.671 42.673 42.059 -0.094 0.000 1.341 41 L HN 0.622 nan 8.230 nan 0.000 0.431 42 G N 2.948 111.420 108.800 -0.547 0.000 2.370 42 G HA2 0.560 4.520 3.960 -0.000 0.000 0.272 42 G HA3 0.560 4.520 3.960 -0.000 0.000 0.272 42 G C -0.298 174.250 174.900 -0.587 0.000 1.208 42 G CA -0.357 44.086 45.100 -1.094 0.000 0.856 42 G HN 0.399 nan 8.290 nan 0.000 0.500 43 I N 2.681 122.862 120.570 -0.648 0.000 2.355 43 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 43 I C -0.163 175.913 176.117 -0.069 0.000 0.999 43 I CA -0.989 60.091 61.300 -0.366 0.000 1.163 43 I CB 1.563 39.268 38.000 -0.492 0.000 1.316 43 I HN 0.611 nan 8.210 nan 0.000 0.454 44 D N 5.975 126.435 120.400 0.100 0.000 2.372 44 D HA 0.042 4.682 4.640 -0.000 0.000 0.243 44 D C 0.597 176.966 176.300 0.116 0.000 1.297 44 D CA -0.248 53.848 54.000 0.161 0.000 0.958 44 D CB 0.824 41.730 40.800 0.177 0.000 1.114 44 D HN 0.339 nan 8.370 nan 0.000 0.496 45 K N -1.029 119.368 120.400 -0.005 0.000 2.432 45 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 45 K C 1.452 178.050 176.600 -0.003 0.000 1.038 45 K CA 0.688 56.924 56.287 -0.084 0.000 0.986 45 K CB 0.007 32.358 32.500 -0.249 0.000 0.782 45 K HN 0.486 nan 8.250 nan 0.000 0.485 46 A N 0.375 123.212 122.820 0.029 0.000 2.251 46 A HA 0.205 4.525 4.320 -0.000 0.000 0.209 46 A C 1.356 178.976 177.584 0.060 0.000 1.187 46 A CA 0.742 52.803 52.037 0.041 0.000 0.823 46 A CB -0.149 18.880 19.000 0.048 0.000 0.846 46 A HN 0.362 nan 8.150 nan 0.000 0.486 47 G N -1.246 107.599 108.800 0.075 0.000 2.157 47 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 47 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 47 G C 0.030 175.021 174.900 0.150 0.000 0.979 47 G CA 0.266 45.425 45.100 0.099 0.000 0.650 47 G HN 0.594 nan 8.290 nan 0.000 0.529 48 Q N -0.806 119.059 119.800 0.108 0.000 2.243 48 Q HA 0.479 4.819 4.340 -0.000 0.000 0.252 48 Q C -0.285 175.689 176.000 -0.045 0.000 0.909 48 Q CA -0.692 55.144 55.803 0.055 0.000 0.922 48 Q CB 0.932 29.660 28.738 -0.015 0.000 1.215 48 Q HN 0.322 nan 8.270 nan 0.000 0.427 49 W N 2.080 123.136 121.300 -0.408 0.000 2.313 49 W HA 0.299 4.959 4.660 0.000 0.000 0.328 49 W C 0.405 176.503 176.519 -0.702 0.000 1.197 49 W CA -0.098 57.005 57.345 -0.403 0.000 1.235 49 W CB 0.687 30.014 29.460 -0.222 0.000 1.158 49 W HN 0.527 nan 8.180 nan 0.000 0.578 50 H N -0.159 118.981 119.070 0.116 0.000 2.977 50 H HA 0.510 5.066 4.556 -0.000 0.000 0.350 50 H C -1.124 174.235 175.328 0.052 0.000 1.238 50 H CA -1.012 55.080 56.048 0.073 0.000 1.124 50 H CB 1.387 31.166 29.762 0.029 0.000 1.866 50 H HN -0.004 nan 8.280 nan 0.000 0.550 51 V N 2.056 122.087 119.914 0.195 0.000 2.370 51 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 51 V C 0.073 176.237 176.094 0.117 0.000 1.029 51 V CA -0.747 61.628 62.300 0.126 0.000 0.870 51 V CB 0.662 32.545 31.823 0.101 0.000 0.984 51 V HN 0.593 nan 8.190 nan 0.000 0.451 52 N N 2.237 120.998 118.700 0.101 0.000 2.477 52 N HA 0.452 5.192 4.740 -0.000 0.000 0.284 52 N C -0.879 174.670 175.510 0.065 0.000 1.182 52 N CA -0.733 52.384 53.050 0.111 0.000 0.949 52 N CB 1.128 39.732 38.487 0.195 0.000 1.204 52 N HN 0.763 nan 8.380 nan 0.000 0.526 53 D N -0.081 120.377 120.400 0.096 0.000 2.198 53 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 53 D C 0.278 176.636 176.300 0.097 0.000 1.079 53 D CA -0.565 53.479 54.000 0.073 0.000 0.854 53 D CB 1.467 42.317 40.800 0.084 0.000 1.148 53 D HN 0.558 nan 8.370 nan 0.000 0.456 54 A N 3.802 126.626 122.820 0.007 0.000 2.019 54 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 54 A C 1.708 179.428 177.584 0.226 0.000 1.164 54 A CA 1.229 53.261 52.037 -0.008 0.000 0.644 54 A CB -0.357 18.601 19.000 -0.071 0.000 0.805 54 A HN 0.744 nan 8.150 nan 0.000 0.449 55 E N -1.241 119.052 120.200 0.156 0.000 2.358 55 E HA -0.041 4.308 4.350 -0.000 0.000 0.195 55 E C -0.057 176.625 176.600 0.137 0.000 1.010 55 E CA 0.537 57.015 56.400 0.130 0.000 0.856 55 E CB 0.127 29.873 29.700 0.076 0.000 0.795 55 E HN 0.512 nan 8.360 nan 0.000 0.504 56 N N -0.745 118.067 118.700 0.188 0.000 2.824 56 N HA 0.024 4.764 4.740 -0.000 0.000 0.224 56 N C -0.993 174.630 175.510 0.187 0.000 1.418 56 N CA -0.235 52.889 53.050 0.124 0.000 0.743 56 N CB 0.024 38.555 38.487 0.074 0.000 1.395 56 N HN 0.110 nan 8.380 nan 0.000 0.548 57 Y N 0.129 120.456 120.300 0.045 0.000 2.448 57 Y HA 0.574 5.124 4.550 0.000 0.000 0.257 57 Y C -0.679 175.275 175.900 0.090 0.000 1.089 57 Y CA -0.520 57.626 58.100 0.077 0.000 1.245 57 Y CB 0.673 39.205 38.460 0.120 0.000 1.282 57 Y HN 0.028 nan 8.280 nan 0.000 0.529 58 L N 2.558 123.560 121.223 -0.369 0.000 2.362 58 L HA 0.505 4.845 4.340 -0.000 0.000 0.271 58 L C -0.927 175.859 176.870 -0.140 0.000 1.002 58 L CA -0.971 53.695 54.840 -0.290 0.000 0.818 58 L CB 2.484 44.238 42.059 -0.508 0.000 1.298 58 L HN 0.104 nan 8.230 nan 0.000 0.420 59 Q N 2.479 122.243 119.800 -0.060 0.000 2.312 59 Q HA 0.344 4.684 4.340 -0.000 0.000 0.263 59 Q C -0.531 175.461 176.000 -0.014 0.000 0.995 59 Q CA -0.842 54.943 55.803 -0.031 0.000 0.853 59 Q CB 1.536 30.270 28.738 -0.007 0.000 1.300 59 Q HN 0.530 nan 8.270 nan 0.000 0.448 60 N N 0.420 119.113 118.700 -0.012 0.000 2.727 60 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 60 N C 0.360 175.871 175.510 0.002 0.000 1.048 60 N CA 0.883 53.940 53.050 0.011 0.000 0.714 60 N CB -1.248 37.273 38.487 0.057 0.000 0.959 60 N HN 0.836 nan 8.380 nan 0.000 0.544 61 A N 0.009 122.805 122.820 -0.040 0.000 2.076 61 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 61 A C 1.499 179.062 177.584 -0.035 0.000 1.160 61 A CA 1.600 53.598 52.037 -0.065 0.000 0.653 61 A CB 0.009 18.933 19.000 -0.126 0.000 0.801 61 A HN 0.460 nan 8.150 nan 0.000 0.455 62 D N -0.830 119.559 120.400 -0.017 0.000 2.363 62 D HA 0.049 4.689 4.640 -0.000 0.000 0.214 62 D C -0.502 175.801 176.300 0.004 0.000 1.093 62 D CA 0.092 54.086 54.000 -0.009 0.000 0.837 62 D CB 0.331 41.126 40.800 -0.008 0.000 0.948 62 D HN 0.327 nan 8.370 nan 0.000 0.507 63 D N 0.793 121.203 120.400 0.016 0.000 2.469 63 D HA 0.172 4.812 4.640 -0.000 0.000 0.251 63 D C -1.935 174.371 176.300 0.009 0.000 1.173 63 D CA -2.226 51.791 54.000 0.028 0.000 0.882 63 D CB 2.448 43.299 40.800 0.085 0.000 1.129 63 D HN -0.263 nan 8.370 nan 0.000 0.549 64 P HA -0.024 nan 4.420 nan 0.000 0.217 64 P C -0.257 177.015 177.300 -0.047 0.000 1.148 64 P CA 0.836 63.921 63.100 -0.025 0.000 0.828 64 P CB 0.317 31.998 31.700 -0.031 0.000 0.783 65 A N -1.769 120.977 122.820 -0.123 0.000 2.317 65 A HA 0.564 4.884 4.320 -0.000 0.000 0.327 65 A C -0.130 177.291 177.584 -0.272 0.000 1.178 65 A CA -0.200 51.699 52.037 -0.230 0.000 0.817 65 A CB -0.049 18.729 19.000 -0.370 0.000 1.189 65 A HN 0.353 nan 8.150 nan 0.000 0.489 66 H N -0.223 118.860 119.070 0.022 0.000 4.199 66 H HA -0.149 4.407 4.556 -0.000 0.000 0.124 66 H C 0.380 175.720 175.328 0.020 0.000 0.666 66 H CA 0.585 56.643 56.048 0.017 0.000 1.223 66 H CB -1.255 28.511 29.762 0.007 0.000 0.616 66 H HN 0.668 nan 8.280 nan 0.000 0.619 67 I N 1.768 122.413 120.570 0.125 0.000 2.683 67 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 67 I C 0.323 176.505 176.117 0.109 0.000 1.175 67 I CA 0.597 61.947 61.300 0.084 0.000 1.429 67 I CB 0.125 38.156 38.000 0.050 0.000 1.371 67 I HN 0.329 nan 8.210 nan 0.000 0.569 68 A N 7.039 129.916 122.820 0.094 0.000 2.606 68 A HA 0.546 4.866 4.320 -0.000 0.000 0.293 68 A C -1.535 176.118 177.584 0.115 0.000 1.082 68 A CA -0.734 51.382 52.037 0.131 0.000 0.685 68 A CB 1.237 20.292 19.000 0.091 0.000 1.284 68 A HN 0.679 nan 8.150 nan 0.000 0.408 69 L N 1.166 122.493 121.223 0.172 0.000 2.361 69 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 69 L C 0.862 177.778 176.870 0.078 0.000 1.113 69 L CA -0.004 54.928 54.840 0.154 0.000 0.849 69 L CB 0.353 42.517 42.059 0.175 0.000 1.155 69 L HN 0.730 nan 8.230 nan 0.000 0.452 70 R N 6.423 126.962 120.500 0.065 0.000 2.484 70 R HA 0.176 4.516 4.340 -0.000 0.000 0.293 70 R C -2.167 174.125 176.300 -0.014 0.000 1.023 70 R CA -1.018 55.099 56.100 0.027 0.000 1.037 70 R CB 0.242 30.565 30.300 0.039 0.000 0.951 70 R HN 0.498 nan 8.270 nan 0.000 0.418 71 P HA -0.015 nan 4.420 nan 0.000 0.266 71 P C -1.115 176.105 177.300 -0.133 0.000 1.195 71 P CA 0.115 63.144 63.100 -0.117 0.000 0.768 71 P CB 1.294 32.950 31.700 -0.072 0.000 0.838 72 S N 0.994 116.539 115.700 -0.259 0.000 2.599 72 S HA 0.668 5.138 4.470 -0.000 0.000 0.287 72 S C 0.798 175.334 174.600 -0.107 0.000 1.105 72 S CA -0.131 57.968 58.200 -0.168 0.000 0.899 72 S CB 1.274 64.370 63.200 -0.172 0.000 1.100 72 S HN 0.326 nan 8.310 nan 0.000 0.482 73 A N 3.249 126.065 122.820 -0.007 0.000 1.835 73 A HA 0.330 4.650 4.320 -0.000 0.000 0.213 73 A C 0.767 178.408 177.584 0.095 0.000 1.210 73 A CA 0.563 52.620 52.037 0.034 0.000 0.605 73 A CB -1.029 17.991 19.000 0.033 0.000 0.860 73 A HN 0.811 nan 8.150 nan 0.000 0.447 74 I N 2.454 123.090 120.570 0.111 0.000 2.845 74 I HA -0.021 4.149 4.170 -0.000 0.000 0.290 74 I C 0.582 176.864 176.117 0.275 0.000 1.202 74 I CA -0.030 61.357 61.300 0.145 0.000 1.406 74 I CB -0.021 38.051 38.000 0.119 0.000 1.383 74 I HN 0.440 nan 8.210 nan 0.000 0.549 75 S N 7.387 123.201 115.700 0.190 0.000 2.690 75 S HA 0.795 5.265 4.470 -0.000 0.000 0.291 75 S C -0.578 174.032 174.600 0.016 0.000 1.138 75 S CA -0.985 57.260 58.200 0.075 0.000 1.013 75 S CB 2.129 65.343 63.200 0.024 0.000 1.053 75 S HN 0.472 nan 8.310 nan 0.000 0.539 76 L N 0.845 122.046 121.223 -0.037 0.000 2.354 76 L HA 0.843 5.183 4.340 -0.000 0.000 0.269 76 L C -0.091 176.703 176.870 -0.127 0.000 1.005 76 L CA -0.988 53.836 54.840 -0.027 0.000 0.819 76 L CB 2.029 44.125 42.059 0.061 0.000 1.311 76 L HN 0.964 nan 8.230 nan 0.000 0.423 77 A N 2.059 124.799 122.820 -0.133 0.000 2.423 77 A HA 0.662 4.982 4.320 -0.000 0.000 0.304 77 A C -1.298 176.162 177.584 -0.206 0.000 1.104 77 A CA -0.519 51.404 52.037 -0.189 0.000 0.757 77 A CB 2.127 21.054 19.000 -0.121 0.000 1.313 77 A HN 0.683 nan 8.150 nan 0.000 0.423 78 Q N 0.944 120.592 119.800 -0.253 0.000 2.309 78 Q HA 0.628 4.968 4.340 -0.000 0.000 0.264 78 Q C -1.830 174.084 176.000 -0.143 0.000 1.008 78 Q CA -0.555 55.117 55.803 -0.218 0.000 0.853 78 Q CB 1.830 30.387 28.738 -0.302 0.000 1.314 78 Q HN 0.506 nan 8.270 nan 0.000 0.448 79 V N 5.161 125.014 119.914 -0.102 0.000 2.293 79 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 79 V C -2.235 173.812 176.094 -0.078 0.000 1.021 79 V CA -1.764 60.491 62.300 -0.075 0.000 0.815 79 V CB 0.748 32.545 31.823 -0.043 0.000 1.025 79 V HN 0.771 nan 8.190 nan 0.000 0.448 80 P HA 0.242 nan 4.420 nan 0.000 0.266 80 P C 1.150 178.402 177.300 -0.080 0.000 1.195 80 P CA 1.409 64.460 63.100 -0.081 0.000 0.768 80 P CB 0.783 32.442 31.700 -0.068 0.000 0.838 81 G N 1.757 110.491 108.800 -0.110 0.000 2.299 81 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.237 81 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.237 81 G C 0.194 174.976 174.900 -0.198 0.000 1.027 81 G CA -0.161 44.861 45.100 -0.129 0.000 0.619 81 G HN 0.551 nan 8.290 nan 0.000 0.513 82 K N 0.399 120.716 120.400 -0.138 0.000 2.295 82 K HA 0.407 4.727 4.320 -0.000 0.000 0.270 82 K C 0.657 177.136 176.600 -0.202 0.000 1.011 82 K CA -0.248 55.986 56.287 -0.089 0.000 0.953 82 K CB 0.276 32.771 32.500 -0.007 0.000 0.956 82 K HN 0.437 nan 8.250 nan 0.000 0.477 83 H N 1.113 120.204 119.070 0.034 0.000 2.652 83 H HA 0.026 4.582 4.556 -0.000 0.000 0.274 83 H C -0.072 175.263 175.328 0.012 0.000 1.021 83 H CA 0.162 56.229 56.048 0.032 0.000 1.187 83 H CB 0.962 30.748 29.762 0.039 0.000 1.505 83 H HN 0.585 nan 8.280 nan 0.000 0.530 84 Q N -0.887 118.977 119.800 0.107 0.000 2.456 84 Q HA 0.242 4.582 4.340 -0.000 0.000 0.284 84 Q C -0.748 175.283 176.000 0.051 0.000 1.061 84 Q CA -0.949 54.863 55.803 0.015 0.000 0.799 84 Q CB 1.816 30.587 28.738 0.056 0.000 1.445 84 Q HN 0.147 nan 8.270 nan 0.000 0.411 85 H N 0.264 119.348 119.070 0.022 0.000 2.690 85 H HA -0.180 4.376 4.556 0.000 0.000 0.309 85 H C 0.086 175.410 175.328 -0.006 0.000 1.138 85 H CA 1.267 57.321 56.048 0.011 0.000 1.142 85 H CB -1.163 28.606 29.762 0.011 0.000 1.410 85 H HN 0.753 nan 8.280 nan 0.000 0.409 86 Q N 0.141 119.964 119.800 0.039 0.000 2.226 86 Q HA 0.113 4.453 4.340 -0.000 0.000 0.204 86 Q C 1.048 177.038 176.000 -0.017 0.000 0.975 86 Q CA 0.856 56.658 55.803 -0.003 0.000 0.866 86 Q CB 0.380 29.098 28.738 -0.033 0.000 0.915 86 Q HN 0.502 nan 8.270 nan 0.000 0.440 87 L N 1.793 123.021 121.223 0.009 0.000 2.282 87 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 87 L C -0.300 176.587 176.870 0.027 0.000 1.033 87 L CA -0.848 53.992 54.840 -0.001 0.000 0.807 87 L CB 0.951 43.030 42.059 0.034 0.000 1.209 87 L HN 0.147 nan 8.230 nan 0.000 0.423 88 I N -0.699 119.871 120.570 -0.001 0.000 2.892 88 I HA 0.487 4.657 4.170 -0.000 0.000 0.306 88 I C -0.177 175.943 176.117 0.006 0.000 1.078 88 I CA -0.940 60.366 61.300 0.011 0.000 1.032 88 I CB 1.885 39.883 38.000 -0.004 0.000 1.229 88 I HN 0.440 nan 8.210 nan 0.000 0.435 89 N N 3.039 121.749 118.700 0.018 0.000 2.414 89 N HA 0.029 4.769 4.740 -0.000 0.000 0.268 89 N C 0.798 176.309 175.510 0.002 0.000 1.286 89 N CA 0.708 53.769 53.050 0.019 0.000 0.896 89 N CB 1.530 40.032 38.487 0.025 0.000 1.093 89 N HN 0.866 nan 8.380 nan 0.000 0.480 90 A N 3.652 126.470 122.820 -0.004 0.000 2.168 90 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 90 A C 1.898 179.477 177.584 -0.009 0.000 1.152 90 A CA 0.905 52.930 52.037 -0.020 0.000 0.716 90 A CB -0.087 18.892 19.000 -0.036 0.000 0.794 90 A HN 0.790 nan 8.150 nan 0.000 0.465 91 Q N 0.170 119.973 119.800 0.005 0.000 2.204 91 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 91 Q C 1.098 177.099 176.000 0.002 0.000 0.946 91 Q CA 1.598 57.405 55.803 0.007 0.000 0.859 91 Q CB 0.142 28.891 28.738 0.018 0.000 0.946 91 Q HN 0.791 nan 8.270 nan 0.000 0.474 92 N N -2.911 115.791 118.700 0.002 0.000 2.082 92 N HA 0.201 4.941 4.740 -0.000 0.000 0.228 92 N C 0.663 176.170 175.510 -0.005 0.000 1.341 92 N CA 0.534 53.584 53.050 -0.000 0.000 0.873 92 N CB 0.842 39.331 38.487 0.004 0.000 1.137 92 N HN 0.198 nan 8.380 nan 0.000 0.505 93 G N 0.099 108.895 108.800 -0.007 0.000 2.199 93 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 93 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 93 G C -0.294 174.599 174.900 -0.011 0.000 0.982 93 G CA 0.207 45.300 45.100 -0.012 0.000 0.632 93 G HN 0.472 nan 8.290 nan 0.000 0.529 94 Q N 1.903 121.700 119.800 -0.004 0.000 2.247 94 Q HA 0.277 4.617 4.340 -0.000 0.000 0.288 94 Q C -1.986 174.022 176.000 0.013 0.000 1.079 94 Q CA -0.595 55.207 55.803 -0.002 0.000 0.932 94 Q CB 0.773 29.516 28.738 0.008 0.000 1.133 94 Q HN 0.383 nan 8.270 nan 0.000 0.377 95 P HA 0.079 nan 4.420 nan 0.000 0.278 95 P C -0.823 176.548 177.300 0.119 0.000 1.238 95 P CA -0.502 62.642 63.100 0.072 0.000 0.794 95 P CB 0.744 32.474 31.700 0.050 0.000 0.955 96 L N 4.879 126.181 121.223 0.132 0.000 2.436 96 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 96 L C -1.865 175.105 176.870 0.167 0.000 1.168 96 L CA -1.496 53.416 54.840 0.120 0.000 0.815 96 L CB -1.093 41.016 42.059 0.085 0.000 1.109 96 L HN 0.307 nan 8.230 nan 0.000 0.462 97 P HA 0.021 nan 4.420 nan 0.000 0.266 97 P C -0.456 176.809 177.300 -0.058 0.000 1.195 97 P CA -0.218 62.917 63.100 0.059 0.000 0.768 97 P CB 0.198 31.929 31.700 0.051 0.000 0.838 98 T N 1.366 115.781 114.554 -0.232 0.000 2.916 98 T HA 0.170 4.520 4.350 -0.000 0.000 0.303 98 T C 0.014 174.666 174.700 -0.081 0.000 1.025 98 T CA -0.430 61.549 62.100 -0.202 0.000 1.142 98 T CB -0.078 68.596 68.868 -0.324 0.000 0.947 98 T HN 0.032 nan 8.240 nan 0.000 0.544 99 V N 4.955 124.844 119.914 -0.042 0.000 2.546 99 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 99 V C 1.113 177.193 176.094 -0.022 0.000 1.050 99 V CA -0.325 61.968 62.300 -0.012 0.000 0.981 99 V CB 1.421 33.254 31.823 0.016 0.000 0.990 99 V HN 1.005 nan 8.190 nan 0.000 0.474 100 D N 2.241 122.634 120.400 -0.013 0.000 2.271 100 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 100 D C 0.217 176.487 176.300 -0.050 0.000 0.967 100 D CA 1.099 55.084 54.000 -0.025 0.000 0.867 100 D CB 1.353 42.157 40.800 0.007 0.000 0.960 100 D HN 0.317 nan 8.370 nan 0.000 0.509 101 V N 0.915 120.810 119.914 -0.031 0.000 3.077 101 V HA 0.257 4.377 4.120 -0.000 0.000 0.299 101 V C -1.905 174.186 176.094 -0.006 0.000 1.276 101 V CA -0.849 61.425 62.300 -0.044 0.000 0.993 101 V CB 2.707 34.487 31.823 -0.071 0.000 1.076 101 V HN -0.199 nan 8.190 nan 0.000 0.434 102 I N 5.266 125.854 120.570 0.030 0.000 2.377 102 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 102 I C -0.549 175.606 176.117 0.064 0.000 0.987 102 I CA -0.254 61.085 61.300 0.066 0.000 1.185 102 I CB 1.470 39.528 38.000 0.097 0.000 1.341 102 I HN 0.710 nan 8.210 nan 0.000 0.455 103 F N 8.746 128.645 119.950 -0.086 0.000 2.293 103 F HA 0.404 4.931 4.527 -0.000 0.000 0.370 103 F C -2.032 173.688 175.800 -0.132 0.000 1.090 103 F CA -2.087 55.833 58.000 -0.133 0.000 1.133 103 F CB 1.125 40.003 39.000 -0.205 0.000 1.360 103 F HN 0.245 nan 8.300 nan 0.000 0.489 104 P HA 0.154 nan 4.420 nan 0.000 0.281 104 P C -0.288 177.061 177.300 0.081 0.000 1.252 104 P CA -0.046 63.085 63.100 0.052 0.000 0.778 104 P CB 2.302 33.977 31.700 -0.042 0.000 0.895 105 I N 3.377 123.922 120.570 -0.042 0.000 3.578 105 I HA 0.079 4.249 4.170 -0.000 0.000 0.321 105 I C -0.687 175.191 176.117 -0.398 0.000 1.510 105 I CA -0.468 60.723 61.300 -0.183 0.000 1.002 105 I CB 0.590 38.488 38.000 -0.169 0.000 1.427 105 I HN -0.087 nan 8.210 nan 0.000 0.575 106 V N 2.932 122.686 119.914 -0.267 0.000 2.403 106 V HA 0.088 4.208 4.120 -0.000 0.000 0.265 106 V C 0.214 176.171 176.094 -0.227 0.000 1.034 106 V CA -0.022 62.130 62.300 -0.248 0.000 1.036 106 V CB -0.692 31.034 31.823 -0.162 0.000 1.032 106 V HN 0.336 nan 8.190 nan 0.000 0.478 107 H N 3.404 122.480 119.070 0.010 0.000 2.629 107 H HA 0.586 5.142 4.556 0.000 0.000 0.357 107 H C 1.025 176.363 175.328 0.016 0.000 1.121 107 H CA 0.875 56.934 56.048 0.017 0.000 1.406 107 H CB 0.867 30.646 29.762 0.028 0.000 1.456 107 H HN 0.958 nan 8.280 nan 0.000 0.579 108 G N 1.058 109.940 108.800 0.135 0.000 2.512 108 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 108 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 108 G C -0.237 174.693 174.900 0.051 0.000 1.199 108 G CA -0.306 44.840 45.100 0.077 0.000 0.941 108 G HN 0.775 nan 8.290 nan 0.000 0.569 109 T N 1.894 116.478 114.554 0.051 0.000 2.905 109 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 109 T C 1.748 176.470 174.700 0.038 0.000 1.024 109 T CA 1.182 63.309 62.100 0.044 0.000 1.151 109 T CB 0.308 69.209 68.868 0.055 0.000 0.987 109 T HN 1.496 nan 8.240 nan 0.000 0.535 110 L N 1.339 122.580 121.223 0.031 0.000 3.159 110 L HA -0.293 4.047 4.340 -0.000 0.000 0.370 110 L C 2.308 179.184 176.870 0.011 0.000 1.458 110 L CA 1.716 56.573 54.840 0.028 0.000 3.093 110 L CB -1.898 40.188 42.059 0.046 0.000 1.152 110 L HN 0.770 nan 8.230 nan 0.000 0.779 111 G N -0.994 107.806 108.800 -0.000 0.000 2.421 111 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 111 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 111 G C 1.153 176.033 174.900 -0.034 0.000 1.143 111 G CA 1.050 46.131 45.100 -0.033 0.000 0.784 111 G HN 0.580 nan 8.290 nan 0.000 0.541 112 E N 0.475 120.671 120.200 -0.006 0.000 2.498 112 E HA 0.031 4.381 4.350 -0.000 0.000 0.203 112 E C 0.704 177.307 176.600 0.006 0.000 1.013 112 E CA 0.378 56.782 56.400 0.006 0.000 0.927 112 E CB 0.364 30.088 29.700 0.039 0.000 1.012 112 E HN 0.442 nan 8.360 nan 0.000 0.482 113 D N -1.477 118.924 120.400 0.003 0.000 2.462 113 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 113 D C 1.125 177.426 176.300 0.001 0.000 1.173 113 D CA 0.421 54.425 54.000 0.006 0.000 0.831 113 D CB 0.624 41.432 40.800 0.013 0.000 1.001 113 D HN 0.197 nan 8.370 nan 0.000 0.499 114 G N -0.276 108.517 108.800 -0.012 0.000 2.232 114 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.226 114 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.226 114 G C 1.385 176.266 174.900 -0.031 0.000 0.996 114 G CA 0.313 45.404 45.100 -0.016 0.000 0.626 114 G HN 0.300 nan 8.290 nan 0.000 0.509 115 S N 0.032 115.719 115.700 -0.022 0.000 2.345 115 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 115 S C 2.205 176.781 174.600 -0.042 0.000 1.031 115 S CA 1.611 59.800 58.200 -0.019 0.000 0.996 115 S CB -0.254 62.948 63.200 0.003 0.000 0.882 115 S HN 0.751 nan 8.310 nan 0.000 0.445 116 L N 1.951 123.147 121.223 -0.044 0.000 2.046 116 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 116 L C 2.065 178.817 176.870 -0.196 0.000 1.077 116 L CA 1.845 56.653 54.840 -0.053 0.000 0.747 116 L CB -0.975 41.058 42.059 -0.042 0.000 0.896 116 L HN 0.131 nan 8.230 nan 0.000 0.432 117 Q N 0.422 120.054 119.800 -0.280 0.000 2.124 117 Q HA 0.072 4.412 4.340 -0.000 0.000 0.202 117 Q C 1.373 177.206 176.000 -0.280 0.000 0.977 117 Q CA 1.047 56.536 55.803 -0.524 0.000 0.850 117 Q CB -1.019 27.535 28.738 -0.306 0.000 0.901 117 Q HN 0.619 nan 8.270 nan 0.000 0.429 121 R N 1.403 121.941 120.500 0.064 0.000 2.073 121 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 121 R C 1.884 178.229 176.300 0.075 0.000 1.134 121 R CA 2.115 58.317 56.100 0.169 0.000 0.952 121 R CB -0.088 30.311 30.300 0.164 0.000 0.850 121 R HN 0.176 nan 8.270 nan 0.000 0.433 122 V N 1.110 121.032 119.914 0.013 0.000 2.490 122 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 122 V C 2.217 178.281 176.094 -0.050 0.000 1.061 122 V CA 1.834 64.121 62.300 -0.022 0.000 1.064 122 V CB -0.571 31.226 31.823 -0.043 0.000 0.670 122 V HN 0.533 nan 8.190 nan 0.000 0.461 123 A N -0.476 122.317 122.820 -0.045 0.000 2.235 123 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 123 A C 0.978 178.534 177.584 -0.047 0.000 1.172 123 A CA 0.694 52.693 52.037 -0.064 0.000 0.786 123 A CB -0.847 18.116 19.000 -0.062 0.000 0.804 123 A HN 0.737 nan 8.150 nan 0.000 0.479 124 N N -1.802 116.903 118.700 0.009 0.000 2.725 124 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 124 N C -0.784 174.790 175.510 0.106 0.000 1.103 124 N CA 0.553 53.665 53.050 0.103 0.000 0.707 124 N CB -1.469 37.018 38.487 0.000 0.000 1.043 124 N HN 0.517 nan 8.380 nan 0.000 0.553 125 L N 0.611 121.884 121.223 0.082 0.000 2.260 125 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 125 L C -1.901 174.993 176.870 0.041 0.000 1.057 125 L CA -1.795 53.060 54.840 0.024 0.000 0.811 125 L CB 0.786 42.879 42.059 0.057 0.000 1.184 125 L HN -0.190 nan 8.230 nan 0.000 0.429 126 P HA 0.017 nan 4.420 nan 0.000 0.266 126 P C -1.057 176.249 177.300 0.011 0.000 1.193 126 P CA 0.290 63.220 63.100 -0.285 0.000 0.770 126 P CB 0.289 31.730 31.700 -0.431 0.000 0.836 127 F N -0.214 119.678 119.950 -0.096 0.000 2.619 127 F HA 0.569 5.095 4.527 -0.000 0.000 0.308 127 F C -1.251 174.446 175.800 -0.172 0.000 1.097 127 F CA -1.617 56.311 58.000 -0.120 0.000 0.953 127 F CB 0.493 39.447 39.000 -0.077 0.000 1.287 127 F HN -0.054 nan 8.300 nan 0.000 0.446 128 V N 3.280 123.129 119.914 -0.108 0.000 2.637 128 V HA 0.615 4.735 4.120 -0.000 0.000 0.296 128 V C 0.803 176.802 176.094 -0.158 0.000 1.046 128 V CA 1.072 63.172 62.300 -0.333 0.000 1.066 128 V CB 0.230 31.540 31.823 -0.856 0.000 0.968 128 V HN 1.546 nan 8.190 nan 0.000 0.483 129 G N 4.292 112.985 108.800 -0.178 0.000 2.610 129 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.304 129 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.304 129 G C -0.218 174.682 174.900 0.001 0.000 1.309 129 G CA -0.347 44.706 45.100 -0.078 0.000 0.906 129 G HN 0.846 nan 8.290 nan 0.000 0.521 130 S N 0.233 115.950 115.700 0.028 0.000 2.603 130 S HA 0.478 4.948 4.470 -0.000 0.000 0.268 130 S C 0.587 175.289 174.600 0.169 0.000 1.317 130 S CA -0.051 58.161 58.200 0.020 0.000 1.012 130 S CB 1.395 64.574 63.200 -0.035 0.000 0.926 130 S HN 0.715 nan 8.310 nan 0.000 0.539 131 D N 0.085 120.559 120.400 0.124 0.000 2.507 131 D HA 0.241 4.881 4.640 -0.000 0.000 0.280 131 D C 1.556 177.947 176.300 0.151 0.000 1.219 131 D CA -0.462 53.685 54.000 0.245 0.000 1.085 131 D CB 0.835 41.706 40.800 0.119 0.000 1.134 131 D HN 0.191 nan 8.370 nan 0.000 0.583 132 V N 0.384 120.379 119.914 0.135 0.000 2.220 132 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 132 V C 2.434 178.549 176.094 0.034 0.000 1.049 132 V CA 1.597 63.935 62.300 0.064 0.000 1.003 132 V CB -0.588 31.267 31.823 0.052 0.000 0.634 132 V HN 0.452 nan 8.190 nan 0.000 0.444 133 L N 0.104 121.344 121.223 0.028 0.000 2.017 133 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 133 L C 2.631 179.503 176.870 0.002 0.000 1.073 133 L CA 2.509 57.357 54.840 0.013 0.000 0.745 133 L CB -1.029 41.036 42.059 0.009 0.000 0.894 133 L HN 0.345 nan 8.230 nan 0.000 0.432 134 S N -1.274 114.421 115.700 -0.007 0.000 2.359 134 S HA -0.198 4.271 4.470 -0.000 0.000 0.224 134 S C 2.088 176.674 174.600 -0.023 0.000 1.035 134 S CA 1.701 59.882 58.200 -0.032 0.000 1.018 134 S CB -0.417 62.743 63.200 -0.067 0.000 0.876 134 S HN 0.674 nan 8.310 nan 0.000 0.448 135 S N 1.404 117.103 115.700 -0.002 0.000 2.356 135 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 135 S C 2.253 176.853 174.600 0.000 0.000 1.032 135 S CA 1.133 59.334 58.200 0.002 0.000 1.005 135 S CB -0.784 62.424 63.200 0.013 0.000 0.867 135 S HN 0.713 nan 8.310 nan 0.000 0.449 136 A N 1.613 124.436 122.820 0.004 0.000 1.877 136 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 136 A C 2.359 179.945 177.584 0.003 0.000 1.186 136 A CA 1.787 53.828 52.037 0.007 0.000 0.620 136 A CB -1.119 17.888 19.000 0.012 0.000 0.822 136 A HN 0.525 nan 8.150 nan 0.000 0.443 137 A N -1.184 121.635 122.820 -0.001 0.000 1.969 137 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 137 A C 1.537 179.112 177.584 -0.015 0.000 1.169 137 A CA 1.106 53.140 52.037 -0.005 0.000 0.635 137 A CB -1.010 17.985 19.000 -0.007 0.000 0.810 137 A HN 0.555 nan 8.150 nan 0.000 0.445 141 K N 1.276 121.642 120.400 -0.058 0.000 2.113 141 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 141 K C 1.381 177.894 176.600 -0.145 0.000 1.047 141 K CA 1.981 58.206 56.287 -0.104 0.000 0.928 141 K CB 0.084 32.516 32.500 -0.114 0.000 0.716 141 K HN 0.388 nan 8.250 nan 0.000 0.446 142 D N 0.130 120.480 120.400 -0.084 0.000 2.092 142 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 142 D C 1.660 177.961 176.300 0.002 0.000 0.994 142 D CA 1.323 55.305 54.000 -0.030 0.000 0.828 142 D CB 0.059 40.906 40.800 0.079 0.000 0.963 142 D HN -0.067 nan 8.370 nan 0.000 0.450 143 V N 0.689 120.609 119.914 0.011 0.000 2.343 143 V HA -0.183 3.936 4.120 -0.000 0.000 0.247 143 V C 2.610 178.703 176.094 -0.002 0.000 1.051 143 V CA 1.743 64.057 62.300 0.022 0.000 1.036 143 V CB -0.999 30.837 31.823 0.022 0.000 0.654 143 V HN 0.403 nan 8.190 nan 0.000 0.451 144 A N -0.018 122.782 122.820 -0.034 0.000 1.883 144 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 144 A C 2.274 179.822 177.584 -0.061 0.000 1.186 144 A CA 2.217 54.227 52.037 -0.045 0.000 0.624 144 A CB -0.482 18.483 19.000 -0.059 0.000 0.822 144 A HN 0.551 nan 8.150 nan 0.000 0.444 145 K N -0.699 119.622 120.400 -0.132 0.000 2.097 145 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 145 K C 2.292 178.883 176.600 -0.014 0.000 1.049 145 K CA 1.467 57.646 56.287 -0.181 0.000 0.933 145 K CB -0.170 31.985 32.500 -0.576 0.000 0.717 145 K HN 0.390 nan 8.250 nan 0.000 0.442 146 R N 0.542 121.080 120.500 0.062 0.000 2.090 146 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 146 R C 2.290 178.637 176.300 0.079 0.000 1.110 146 R CA 0.908 57.093 56.100 0.142 0.000 0.973 146 R CB -0.258 30.136 30.300 0.157 0.000 0.869 146 R HN 0.160 nan 8.270 nan 0.000 0.440 147 L N 0.550 121.799 121.223 0.044 0.000 2.056 147 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 147 L C 2.338 179.226 176.870 0.029 0.000 1.078 147 L CA 1.199 56.058 54.840 0.032 0.000 0.749 147 L CB -0.412 41.657 42.059 0.016 0.000 0.901 147 L HN 0.186 nan 8.230 nan 0.000 0.433 148 L N -0.514 120.721 121.223 0.020 0.000 2.017 148 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 148 L C 2.827 179.720 176.870 0.038 0.000 1.073 148 L CA 1.304 56.156 54.840 0.021 0.000 0.745 148 L CB -0.575 41.487 42.059 0.004 0.000 0.894 148 L HN 0.257 nan 8.230 nan 0.000 0.432 149 R N 0.555 121.089 120.500 0.056 0.000 2.091 149 R HA -0.258 4.082 4.340 -0.000 0.000 0.238 149 R C 1.950 178.286 176.300 0.060 0.000 1.136 149 R CA 2.308 58.453 56.100 0.075 0.000 0.959 149 R CB -0.329 30.046 30.300 0.125 0.000 0.856 149 R HN 0.370 nan 8.270 nan 0.000 0.437 150 D N -0.376 120.057 120.400 0.056 0.000 2.178 150 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 150 D C 1.512 177.834 176.300 0.036 0.000 0.980 150 D CA 1.340 55.366 54.000 0.045 0.000 0.842 150 D CB 0.012 40.837 40.800 0.042 0.000 0.948 150 D HN 0.410 nan 8.370 nan 0.000 0.472 151 A N -0.872 121.968 122.820 0.034 0.000 2.206 151 A HA 0.391 4.711 4.320 -0.000 0.000 0.211 151 A C 1.908 179.510 177.584 0.030 0.000 1.158 151 A CA 1.039 53.094 52.037 0.030 0.000 0.761 151 A CB -0.550 18.468 19.000 0.029 0.000 0.801 151 A HN 0.518 nan 8.150 nan 0.000 0.473 152 G N -1.670 107.150 108.800 0.033 0.000 2.157 152 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.239 152 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.239 152 G C 0.068 174.986 174.900 0.031 0.000 0.982 152 G CA 0.260 45.378 45.100 0.031 0.000 0.650 152 G HN 0.427 nan 8.290 nan 0.000 0.527 153 L N 0.433 121.676 121.223 0.033 0.000 2.421 153 L HA 0.474 4.814 4.340 -0.000 0.000 0.263 153 L C 0.292 177.184 176.870 0.036 0.000 1.122 153 L CA -1.197 53.661 54.840 0.031 0.000 0.804 153 L CB 0.552 42.627 42.059 0.027 0.000 1.150 153 L HN 0.013 nan 8.230 nan 0.000 0.457 154 N N 2.370 121.091 118.700 0.035 0.000 2.472 154 N HA 0.531 5.271 4.740 -0.000 0.000 0.277 154 N C -0.669 174.868 175.510 0.046 0.000 1.081 154 N CA -0.235 52.842 53.050 0.044 0.000 0.973 154 N CB 1.582 40.094 38.487 0.043 0.000 1.105 154 N HN 0.459 nan 8.380 nan 0.000 0.470 155 I N -2.301 118.303 120.570 0.056 0.000 3.042 155 I HA 0.719 4.889 4.170 -0.000 0.000 0.310 155 I C -0.106 176.056 176.117 0.076 0.000 1.117 155 I CA -1.570 59.759 61.300 0.048 0.000 1.003 155 I CB 1.796 39.801 38.000 0.010 0.000 1.228 155 I HN 0.298 nan 8.210 nan 0.000 0.443 156 A N 3.484 126.344 122.820 0.066 0.000 2.491 156 A HA 0.500 4.820 4.320 -0.000 0.000 0.261 156 A C -2.329 175.356 177.584 0.168 0.000 1.101 156 A CA -1.087 50.997 52.037 0.079 0.000 0.772 156 A CB -1.050 17.979 19.000 0.048 0.000 1.043 156 A HN 0.581 nan 8.150 nan 0.000 0.501 157 P HA 0.220 nan 4.420 nan 0.000 0.263 157 P C -0.540 176.927 177.300 0.279 0.000 1.175 157 P CA 0.817 64.036 63.100 0.199 0.000 0.761 157 P CB -0.044 31.705 31.700 0.082 0.000 0.794 158 F N 0.840 120.785 119.950 -0.008 0.000 2.713 158 F HA 0.743 5.270 4.527 -0.000 0.000 0.311 158 F C -1.715 174.059 175.800 -0.043 0.000 1.141 158 F CA -1.325 56.664 58.000 -0.018 0.000 0.939 158 F CB 1.062 40.058 39.000 -0.007 0.000 1.325 158 F HN 0.051 nan 8.300 nan 0.000 0.453 159 I N 1.182 121.683 120.570 -0.116 0.000 2.689 159 I HA 0.502 4.672 4.170 -0.000 0.000 0.299 159 I C -0.856 175.217 176.117 -0.073 0.000 1.059 159 I CA -0.826 60.300 61.300 -0.291 0.000 1.055 159 I CB 2.620 40.383 38.000 -0.395 0.000 1.243 159 I HN 0.853 nan 8.210 nan 0.000 0.425 160 T N 6.526 121.026 114.554 -0.090 0.000 2.786 160 T HA 0.591 4.940 4.350 -0.000 0.000 0.283 160 T C -0.789 173.918 174.700 0.012 0.000 0.992 160 T CA -0.554 61.574 62.100 0.047 0.000 0.954 160 T CB 0.445 69.431 68.868 0.198 0.000 0.934 160 T HN 0.330 nan 8.240 nan 0.000 0.440 161 L N 5.168 126.407 121.223 0.028 0.000 2.312 161 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 161 L C 1.104 178.151 176.870 0.295 0.000 1.070 161 L CA -0.857 54.077 54.840 0.156 0.000 0.805 161 L CB 1.546 43.723 42.059 0.197 0.000 1.174 161 L HN 0.849 nan 8.230 nan 0.000 0.434 162 T N -1.372 113.398 114.554 0.360 0.000 2.927 162 T HA 0.402 4.751 4.350 -0.000 0.000 0.286 162 T C 1.031 175.901 174.700 0.283 0.000 1.040 162 T CA -0.959 61.370 62.100 0.382 0.000 1.010 162 T CB 1.617 70.619 68.868 0.224 0.000 1.177 162 T HN 0.546 nan 8.240 nan 0.000 0.546 163 R N 0.162 120.747 120.500 0.142 0.000 2.127 163 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 163 R C 2.390 178.656 176.300 -0.057 0.000 1.134 163 R CA 1.865 57.879 56.100 -0.143 0.000 0.975 163 R CB -1.076 29.169 30.300 -0.093 0.000 0.865 163 R HN 0.912 nan 8.270 nan 0.000 0.447 164 T N -0.508 114.067 114.554 0.036 0.000 3.043 164 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 164 T C 1.342 176.093 174.700 0.085 0.000 1.094 164 T CA 0.965 63.097 62.100 0.054 0.000 1.127 164 T CB -0.112 68.787 68.868 0.052 0.000 0.905 164 T HN 0.311 nan 8.240 nan 0.000 0.490 165 N N 1.523 120.299 118.700 0.126 0.000 2.220 165 N HA 0.030 4.770 4.740 -0.000 0.000 0.195 165 N C 1.667 177.316 175.510 0.232 0.000 1.123 165 N CA -0.052 53.106 53.050 0.181 0.000 0.874 165 N CB -0.588 38.060 38.487 0.270 0.000 0.995 165 N HN 0.608 nan 8.380 nan 0.000 0.498 166 R N -0.119 120.443 120.500 0.103 0.000 2.200 166 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 166 R C 0.352 176.625 176.300 -0.045 0.000 1.127 166 R CA 1.485 57.605 56.100 0.034 0.000 0.989 166 R CB -0.742 29.422 30.300 -0.226 0.000 0.869 166 R HN 0.407 nan 8.270 nan 0.000 0.459 167 H N -0.338 118.829 119.070 0.162 0.000 2.592 167 H HA 0.347 4.903 4.556 -0.000 0.000 0.265 167 H C 2.007 177.394 175.328 0.098 0.000 0.955 167 H CA 0.372 56.496 56.048 0.127 0.000 1.175 167 H CB 0.618 30.415 29.762 0.058 0.000 1.433 167 H HN 0.371 nan 8.280 nan 0.000 0.537 168 A N 1.220 124.113 122.820 0.121 0.000 1.851 168 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 168 A C 0.430 177.928 177.584 -0.143 0.000 1.195 168 A CA 0.905 52.871 52.037 -0.119 0.000 0.622 168 A CB -0.815 17.945 19.000 -0.399 0.000 0.831 168 A HN 0.240 nan 8.150 nan 0.000 0.444 169 F N 1.303 121.317 119.950 0.107 0.000 2.467 169 F HA 0.385 4.912 4.527 -0.000 0.000 0.362 169 F C 1.131 177.022 175.800 0.152 0.000 1.090 169 F CA -0.048 58.013 58.000 0.102 0.000 1.202 169 F CB 0.651 39.714 39.000 0.105 0.000 1.113 169 F HN 0.198 nan 8.300 nan 0.000 0.541 170 S N 3.244 119.094 115.700 0.251 0.000 2.672 170 S HA 0.280 4.750 4.470 -0.000 0.000 0.276 170 S C 0.746 175.430 174.600 0.140 0.000 1.207 170 S CA -0.756 57.583 58.200 0.231 0.000 1.002 170 S CB 0.814 64.105 63.200 0.152 0.000 0.998 170 S HN 0.649 nan 8.310 nan 0.000 0.542 171 F N 1.631 121.571 119.950 -0.016 0.000 2.120 171 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 171 F C 2.349 178.035 175.800 -0.189 0.000 1.095 171 F CA 1.841 59.659 58.000 -0.303 0.000 1.249 171 F CB -0.919 37.984 39.000 -0.162 0.000 0.995 171 F HN 0.734 nan 8.300 nan 0.000 0.480 172 A N -0.385 122.387 122.820 -0.080 0.000 1.969 172 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 172 A C 2.304 179.776 177.584 -0.186 0.000 1.169 172 A CA 1.657 53.603 52.037 -0.152 0.000 0.635 172 A CB -0.832 18.178 19.000 0.017 0.000 0.810 172 A HN 0.577 nan 8.150 nan 0.000 0.445 173 E N -0.075 120.063 120.200 -0.103 0.000 2.051 173 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 173 E C 1.974 178.526 176.600 -0.081 0.000 0.979 173 E CA 1.214 57.586 56.400 -0.047 0.000 0.803 173 E CB -0.061 29.666 29.700 0.044 0.000 0.761 173 E HN 0.303 nan 8.360 nan 0.000 0.451 174 V N 1.968 121.804 119.914 -0.131 0.000 2.282 174 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 174 V C 2.510 178.430 176.094 -0.290 0.000 1.057 174 V CA 2.341 64.519 62.300 -0.204 0.000 1.032 174 V CB -0.609 31.007 31.823 -0.345 0.000 0.645 174 V HN 0.386 nan 8.190 nan 0.000 0.447 175 E N 0.551 120.464 120.200 -0.479 0.000 2.110 175 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 175 E C 2.344 178.797 176.600 -0.245 0.000 0.988 175 E CA 1.656 57.776 56.400 -0.466 0.000 0.804 175 E CB -0.086 29.174 29.700 -0.733 0.000 0.745 175 E HN 0.775 nan 8.360 nan 0.000 0.458 176 S N 0.300 115.886 115.700 -0.190 0.000 2.402 176 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 176 S C 2.010 176.561 174.600 -0.082 0.000 1.021 176 S CA 0.518 58.653 58.200 -0.109 0.000 0.974 176 S CB -0.245 62.908 63.200 -0.077 0.000 0.800 176 S HN 0.200 nan 8.310 nan 0.000 0.484 177 R N 0.438 120.888 120.500 -0.084 0.000 2.119 177 R HA 0.267 4.607 4.340 -0.000 0.000 0.222 177 R C 1.570 177.834 176.300 -0.059 0.000 1.088 177 R CA 1.141 57.207 56.100 -0.057 0.000 0.984 177 R CB -0.172 30.103 30.300 -0.041 0.000 0.884 177 R HN 0.456 nan 8.270 nan 0.000 0.447 178 L N -1.796 119.379 121.223 -0.081 0.000 2.993 178 L HA 0.299 4.639 4.340 -0.000 0.000 0.264 178 L C 0.769 177.607 176.870 -0.053 0.000 1.154 178 L CA 0.135 54.943 54.840 -0.054 0.000 0.972 178 L CB 0.909 42.941 42.059 -0.045 0.000 1.373 178 L HN 0.271 nan 8.230 nan 0.000 0.564 179 G N 1.314 110.062 108.800 -0.087 0.000 2.725 179 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 179 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 179 G C -0.987 173.871 174.900 -0.070 0.000 1.357 179 G CA -0.631 44.426 45.100 -0.072 0.000 0.866 179 G HN 0.018 nan 8.290 nan 0.000 0.548 180 L N 1.007 122.209 121.223 -0.035 0.000 2.354 180 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 180 L C -1.482 175.392 176.870 0.008 0.000 1.008 180 L CA -1.824 53.012 54.840 -0.006 0.000 0.819 180 L CB 2.152 44.225 42.059 0.023 0.000 1.339 180 L HN 0.732 nan 8.230 nan 0.000 0.420 181 P HA 0.460 nan 4.420 nan 0.000 0.277 181 P C -1.267 176.029 177.300 -0.006 0.000 1.271 181 P CA -0.479 62.609 63.100 -0.020 0.000 0.795 181 P CB 1.160 32.806 31.700 -0.089 0.000 1.101 182 L N -0.558 120.629 121.223 -0.059 0.000 2.319 182 L HA 0.517 4.857 4.340 -0.000 0.000 0.267 182 L C -0.350 176.441 176.870 -0.131 0.000 1.011 182 L CA -0.857 54.000 54.840 0.027 0.000 0.818 182 L CB 1.235 43.342 42.059 0.079 0.000 1.316 182 L HN 0.255 nan 8.230 nan 0.000 0.432 183 F N 0.705 120.688 119.950 0.055 0.000 2.482 183 F HA 0.536 5.063 4.527 -0.000 0.000 0.331 183 F C -0.216 175.618 175.800 0.058 0.000 1.115 183 F CA -0.874 57.157 58.000 0.050 0.000 0.955 183 F CB 2.056 41.075 39.000 0.032 0.000 1.136 183 F HN -0.060 nan 8.300 nan 0.000 0.452 184 V N 4.110 124.121 119.914 0.161 0.000 2.417 184 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 184 V C -0.577 175.548 176.094 0.052 0.000 1.024 184 V CA -0.954 61.402 62.300 0.093 0.000 0.861 184 V CB 1.671 33.525 31.823 0.051 0.000 0.985 184 V HN 0.676 nan 8.190 nan 0.000 0.436 185 K N 5.503 125.909 120.400 0.010 0.000 2.464 185 K HA 0.572 4.892 4.320 -0.000 0.000 0.253 185 K C -3.027 173.519 176.600 -0.090 0.000 0.933 185 K CA -2.030 54.237 56.287 -0.033 0.000 0.801 185 K CB 2.495 34.984 32.500 -0.018 0.000 1.271 185 K HN 0.288 nan 8.250 nan 0.000 0.430 186 P HA -0.028 nan 4.420 nan 0.000 0.269 186 P C 0.021 177.264 177.300 -0.096 0.000 1.209 186 P CA -0.020 63.008 63.100 -0.121 0.000 0.776 186 P CB 0.770 32.430 31.700 -0.067 0.000 0.876 187 A N 3.126 125.893 122.820 -0.089 0.000 1.930 187 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 187 A C 0.836 178.394 177.584 -0.044 0.000 1.175 187 A CA 1.326 53.330 52.037 -0.056 0.000 0.627 187 A CB -0.619 18.363 19.000 -0.029 0.000 0.815 187 A HN 0.590 nan 8.150 nan 0.000 0.443 188 N N 0.944 119.624 118.700 -0.034 0.000 2.564 188 N HA 0.384 5.124 4.740 -0.000 0.000 0.248 188 N C -1.163 174.334 175.510 -0.022 0.000 0.986 188 N CA -0.068 52.970 53.050 -0.020 0.000 0.921 188 N CB 1.354 39.841 38.487 -0.000 0.000 1.136 188 N HN 0.255 nan 8.380 nan 0.000 0.509 189 Q N 0.120 119.895 119.800 -0.041 0.000 2.756 189 Q HA 0.507 4.847 4.340 -0.000 0.000 0.295 189 Q C -0.955 175.010 176.000 -0.059 0.000 0.903 189 Q CA -0.689 55.078 55.803 -0.060 0.000 0.768 189 Q CB 1.952 30.605 28.738 -0.141 0.000 1.472 189 Q HN 0.603 nan 8.270 nan 0.000 0.416 190 G N -0.270 108.495 108.800 -0.059 0.000 2.481 190 G HA2 0.536 4.496 3.960 -0.000 0.000 0.315 190 G HA3 0.536 4.496 3.960 -0.000 0.000 0.315 190 G C -0.458 174.403 174.900 -0.065 0.000 1.231 190 G CA -0.051 45.023 45.100 -0.044 0.000 0.968 190 G HN 1.249 nan 8.290 nan 0.000 0.482 191 S N -0.530 115.133 115.700 -0.061 0.000 3.682 191 S HA -0.220 4.250 4.470 -0.000 0.000 0.354 191 S C 1.124 175.682 174.600 -0.069 0.000 1.034 191 S CA 1.268 59.430 58.200 -0.063 0.000 1.084 191 S CB -2.291 60.874 63.200 -0.058 0.000 0.903 191 S HN 2.927 nan 8.310 nan 0.000 0.470 192 S N -4.120 111.534 115.700 -0.077 0.000 3.171 192 S HA -0.217 4.253 4.470 -0.000 0.000 0.279 192 S C 0.187 174.711 174.600 -0.127 0.000 1.294 192 S CA 0.306 58.462 58.200 -0.073 0.000 1.077 192 S CB -2.348 60.830 63.200 -0.037 0.000 1.298 192 S HN 1.916 nan 8.310 nan 0.000 0.666 193 V N 2.161 121.956 119.914 -0.199 0.000 2.521 193 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 193 V C 2.020 177.786 176.094 -0.546 0.000 1.034 193 V CA 1.039 63.119 62.300 -0.366 0.000 1.045 193 V CB 0.181 31.745 31.823 -0.431 0.000 0.974 193 V HN 1.894 nan 8.190 nan 0.000 0.480 194 G N 3.840 112.311 108.800 -0.549 0.000 2.155 194 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 194 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 194 G C 0.052 174.860 174.900 -0.154 0.000 0.983 194 G CA 0.126 44.979 45.100 -0.412 0.000 0.676 194 G HN 0.742 nan 8.290 nan 0.000 0.528 195 V N 1.024 120.871 119.914 -0.111 0.000 2.465 195 V HA 0.676 4.796 4.120 -0.000 0.000 0.279 195 V C 0.433 176.543 176.094 0.028 0.000 1.045 195 V CA 0.116 62.409 62.300 -0.011 0.000 0.938 195 V CB 1.697 33.533 31.823 0.021 0.000 0.986 195 V HN 0.392 nan 8.190 nan 0.000 0.467 196 S N 3.844 119.571 115.700 0.044 0.000 2.536 196 S HA 0.496 4.966 4.470 -0.000 0.000 0.287 196 S C -0.607 173.949 174.600 -0.073 0.000 1.101 196 S CA -0.886 57.318 58.200 0.006 0.000 0.950 196 S CB 1.792 64.990 63.200 -0.004 0.000 1.056 196 S HN 0.728 nan 8.310 nan 0.000 0.481 197 K N 2.048 122.330 120.400 -0.198 0.000 2.258 197 K HA 0.539 4.859 4.320 -0.000 0.000 0.284 197 K C -1.280 175.151 176.600 -0.282 0.000 1.051 197 K CA -0.326 55.640 56.287 -0.535 0.000 0.923 197 K CB 0.496 32.667 32.500 -0.547 0.000 1.046 197 K HN 0.397 nan 8.250 nan 0.000 0.474 198 V N 3.901 123.662 119.914 -0.255 0.000 2.448 198 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 198 V C 0.226 176.314 176.094 -0.011 0.000 1.025 198 V CA -0.403 61.869 62.300 -0.048 0.000 0.859 198 V CB 1.346 33.242 31.823 0.122 0.000 0.988 198 V HN 1.001 nan 8.190 nan 0.000 0.431 199 A N 4.461 127.284 122.820 0.004 0.000 2.419 199 A HA 0.449 4.769 4.320 -0.000 0.000 0.233 199 A C 0.498 178.120 177.584 0.063 0.000 1.217 199 A CA 0.412 52.471 52.037 0.036 0.000 0.944 199 A CB -0.023 18.971 19.000 -0.009 0.000 1.025 199 A HN 0.941 nan 8.150 nan 0.000 0.524 200 N N -2.245 116.406 118.700 -0.082 0.000 3.039 200 N HA 0.210 4.950 4.740 -0.000 0.000 0.257 200 N C 0.187 175.081 175.510 -1.026 0.000 1.497 200 N CA -0.153 52.645 53.050 -0.420 0.000 0.861 200 N CB 0.336 38.680 38.487 -0.238 0.000 1.479 200 N HN -0.075 nan 8.380 nan 0.000 0.547 201 E N -0.554 118.865 120.200 -1.302 0.000 2.072 201 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 201 E C 1.620 178.032 176.600 -0.314 0.000 0.985 201 E CA 1.373 57.150 56.400 -1.038 0.000 0.801 201 E CB -0.256 29.115 29.700 -0.548 0.000 0.750 201 E HN 0.612 nan 8.360 nan 0.000 0.452 202 A N 1.006 123.691 122.820 -0.224 0.000 1.858 202 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 202 A C 2.082 179.635 177.584 -0.052 0.000 1.190 202 A CA 1.748 53.730 52.037 -0.091 0.000 0.617 202 A CB -0.665 18.290 19.000 -0.075 0.000 0.827 202 A HN 0.320 nan 8.150 nan 0.000 0.443 203 Q N -2.033 117.725 119.800 -0.069 0.000 2.112 203 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 203 Q C 2.017 178.046 176.000 0.048 0.000 0.987 203 Q CA 1.958 57.750 55.803 -0.018 0.000 0.858 203 Q CB -0.413 28.308 28.738 -0.027 0.000 0.905 203 Q HN 0.816 nan 8.270 nan 0.000 0.420 204 Y N 1.597 121.859 120.300 -0.063 0.000 2.070 204 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 204 Y C 2.160 178.101 175.900 0.068 0.000 1.148 204 Y CA 2.048 60.179 58.100 0.053 0.000 1.125 204 Y CB -0.229 38.343 38.460 0.187 0.000 0.975 204 Y HN 0.083 nan 8.280 nan 0.000 0.492 205 Q N -0.617 119.195 119.800 0.020 0.000 2.124 205 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 205 Q C 2.228 178.199 176.000 -0.049 0.000 0.977 205 Q CA 1.600 57.373 55.803 -0.049 0.000 0.850 205 Q CB -0.121 28.651 28.738 0.056 0.000 0.901 205 Q HN 0.535 nan 8.270 nan 0.000 0.429 206 Q N -0.009 119.780 119.800 -0.018 0.000 2.050 206 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 206 Q C 2.159 178.155 176.000 -0.006 0.000 0.980 206 Q CA 1.541 57.342 55.803 -0.003 0.000 0.840 206 Q CB -0.462 28.279 28.738 0.003 0.000 0.898 206 Q HN 0.395 nan 8.270 nan 0.000 0.424 207 A N 0.558 123.362 122.820 -0.027 0.000 1.877 207 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 207 A C 2.491 180.051 177.584 -0.041 0.000 1.186 207 A CA 1.690 53.714 52.037 -0.021 0.000 0.620 207 A CB -0.788 18.205 19.000 -0.012 0.000 0.822 207 A HN 0.201 nan 8.150 nan 0.000 0.443 208 V N -0.123 119.710 119.914 -0.135 0.000 2.295 208 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 208 V C 3.081 179.242 176.094 0.113 0.000 1.049 208 V CA 1.980 64.222 62.300 -0.096 0.000 1.024 208 V CB -1.281 30.376 31.823 -0.277 0.000 0.648 208 V HN 0.626 nan 8.190 nan 0.000 0.447 209 A N -0.201 122.668 122.820 0.081 0.000 1.908 209 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 209 A C 2.181 179.854 177.584 0.149 0.000 1.181 209 A CA 2.285 54.401 52.037 0.132 0.000 0.627 209 A CB -0.594 18.447 19.000 0.068 0.000 0.818 209 A HN 0.483 nan 8.150 nan 0.000 0.445 210 L N -0.363 120.926 121.223 0.110 0.000 2.027 210 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 210 L C 2.650 179.656 176.870 0.226 0.000 1.074 210 L CA 2.287 57.215 54.840 0.147 0.000 0.745 210 L CB -0.734 41.404 42.059 0.133 0.000 0.898 210 L HN 0.312 nan 8.230 nan 0.000 0.433 211 A N -1.073 121.829 122.820 0.138 0.000 1.972 211 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 211 A C 2.112 179.738 177.584 0.071 0.000 1.169 211 A CA 1.736 53.826 52.037 0.088 0.000 0.635 211 A CB -1.204 17.732 19.000 -0.106 0.000 0.810 211 A HN 0.520 nan 8.150 nan 0.000 0.446 212 F N 0.160 120.156 119.950 0.077 0.000 2.771 212 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 212 F C 2.072 177.874 175.800 0.002 0.000 1.177 212 F CA 0.911 58.937 58.000 0.043 0.000 1.450 212 F CB 0.098 39.113 39.000 0.025 0.000 1.114 212 F HN 0.353 nan 8.300 nan 0.000 0.587 213 E N -1.070 119.198 120.200 0.114 0.000 2.385 213 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 213 E C 1.168 177.578 176.600 -0.317 0.000 1.013 213 E CA 0.555 56.877 56.400 -0.130 0.000 0.866 213 E CB 0.040 29.573 29.700 -0.278 0.000 0.832 213 E HN 0.423 nan 8.360 nan 0.000 0.500 214 F N 0.095 120.032 119.950 -0.021 0.000 2.678 214 F HA 0.224 4.751 4.527 -0.000 0.000 0.291 214 F C 0.699 176.428 175.800 -0.119 0.000 1.123 214 F CA -0.085 57.880 58.000 -0.059 0.000 1.395 214 F CB 0.841 39.810 39.000 -0.051 0.000 1.121 214 F HN -0.166 nan 8.300 nan 0.000 0.592 215 D N -2.529 117.875 120.400 0.006 0.000 2.639 215 D HA 0.185 4.825 4.640 -0.000 0.000 0.271 215 D C -0.368 175.865 176.300 -0.113 0.000 1.254 215 D CA -0.542 53.376 54.000 -0.136 0.000 0.810 215 D CB 0.803 41.563 40.800 -0.066 0.000 1.351 215 D HN 0.012 nan 8.370 nan 0.000 0.427 216 H N -0.269 118.886 119.070 0.142 0.000 2.539 216 H HA 0.344 4.900 4.556 -0.000 0.000 0.269 216 H C -0.084 175.394 175.328 0.250 0.000 0.980 216 H CA 0.262 56.463 56.048 0.255 0.000 1.152 216 H CB 0.713 30.581 29.762 0.176 0.000 1.407 216 H HN -0.233 nan 8.280 nan 0.000 0.564 217 K N 0.985 121.443 120.400 0.098 0.000 2.422 217 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 217 K C -1.456 174.987 176.600 -0.261 0.000 0.933 217 K CA -0.729 55.555 56.287 -0.005 0.000 0.798 217 K CB 3.422 35.956 32.500 0.056 0.000 1.238 217 K HN -0.166 nan 8.250 nan 0.000 0.428 218 V N 2.710 122.420 119.914 -0.339 0.000 2.577 218 V HA 0.323 4.443 4.120 -0.000 0.000 0.303 218 V C -0.678 175.339 176.094 -0.128 0.000 1.042 218 V CA -0.986 61.093 62.300 -0.367 0.000 0.872 218 V CB 1.939 33.340 31.823 -0.702 0.000 0.998 218 V HN 0.466 nan 8.190 nan 0.000 0.423 219 V N 5.515 125.392 119.914 -0.062 0.000 2.407 219 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 219 V C -0.133 175.997 176.094 0.061 0.000 1.037 219 V CA -0.423 61.901 62.300 0.040 0.000 0.900 219 V CB 1.780 33.612 31.823 0.014 0.000 0.983 219 V HN 0.615 nan 8.190 nan 0.000 0.459 220 V N 5.721 125.701 119.914 0.110 0.000 2.378 220 V HA 0.494 4.614 4.120 -0.000 0.000 0.288 220 V C -0.134 176.060 176.094 0.166 0.000 1.016 220 V CA -0.599 61.782 62.300 0.134 0.000 0.840 220 V CB 1.423 33.327 31.823 0.136 0.000 0.994 220 V HN 0.987 nan 8.190 nan 0.000 0.431 221 E N 3.159 123.468 120.200 0.182 0.000 2.277 221 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 221 E C -0.887 175.815 176.600 0.169 0.000 0.901 221 E CA -0.947 55.563 56.400 0.183 0.000 0.782 221 E CB 2.359 32.147 29.700 0.148 0.000 1.228 221 E HN 0.671 nan 8.360 nan 0.000 0.424 222 Q N 1.094 120.967 119.800 0.121 0.000 2.337 222 Q HA 0.180 4.520 4.340 -0.000 0.000 0.270 222 Q C -0.125 175.936 176.000 0.101 0.000 1.002 222 Q CA -0.273 55.582 55.803 0.088 0.000 0.888 222 Q CB 0.668 29.432 28.738 0.043 0.000 1.222 222 Q HN 0.734 nan 8.270 nan 0.000 0.400 223 G N 4.699 113.597 108.800 0.162 0.000 2.365 223 G HA2 0.281 4.241 3.960 -0.000 0.000 0.249 223 G HA3 0.281 4.241 3.960 -0.000 0.000 0.249 223 G C -0.264 174.583 174.900 -0.088 0.000 1.288 223 G CA -0.512 44.700 45.100 0.186 0.000 0.887 223 G HN 0.603 nan 8.290 nan 0.000 0.524 224 I N 1.583 121.923 120.570 -0.384 0.000 2.392 224 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 224 I C 0.294 176.137 176.117 -0.455 0.000 0.985 224 I CA -0.754 60.259 61.300 -0.479 0.000 1.221 224 I CB 1.768 39.297 38.000 -0.785 0.000 1.366 224 I HN 0.404 nan 8.210 nan 0.000 0.467 225 K N 4.468 124.729 120.400 -0.231 0.000 2.253 225 K HA 0.681 5.001 4.320 -0.000 0.000 0.277 225 K C 0.161 176.708 176.600 -0.087 0.000 1.053 225 K CA -0.342 55.865 56.287 -0.134 0.000 0.892 225 K CB 1.707 34.171 32.500 -0.060 0.000 1.102 225 K HN 0.944 nan 8.250 nan 0.000 0.469 226 G N 1.969 110.746 108.800 -0.037 0.000 2.320 226 G HA2 0.161 4.121 3.960 -0.000 0.000 0.296 226 G HA3 0.161 4.121 3.960 -0.000 0.000 0.296 226 G C -1.502 173.469 174.900 0.118 0.000 1.306 226 G CA -1.127 44.005 45.100 0.054 0.000 0.836 226 G HN 0.463 nan 8.290 nan 0.000 0.517 227 R N 0.369 120.930 120.500 0.102 0.000 2.441 227 R HA 0.381 4.721 4.340 -0.000 0.000 0.284 227 R C -0.400 175.956 176.300 0.095 0.000 1.070 227 R CA -0.246 55.902 56.100 0.080 0.000 1.047 227 R CB 0.981 31.300 30.300 0.032 0.000 1.016 227 R HN 0.496 nan 8.270 nan 0.000 0.477 228 E N 3.510 123.738 120.200 0.046 0.000 2.044 228 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 228 E C -0.254 176.289 176.600 -0.095 0.000 1.031 228 E CA -0.231 56.132 56.400 -0.062 0.000 0.824 228 E CB 0.808 30.466 29.700 -0.070 0.000 1.076 228 E HN 0.234 nan 8.360 nan 0.000 0.395 229 I N 2.411 122.905 120.570 -0.126 0.000 2.493 229 I HA 0.315 4.485 4.170 -0.000 0.000 0.298 229 I C 0.381 176.415 176.117 -0.138 0.000 0.998 229 I CA -0.629 60.605 61.300 -0.111 0.000 1.137 229 I CB 1.529 39.477 38.000 -0.087 0.000 1.310 229 I HN 0.451 nan 8.210 nan 0.000 0.445 230 E N 3.251 123.376 120.200 -0.125 0.000 2.312 230 E HA 0.542 4.891 4.350 -0.000 0.000 0.267 230 E C -1.527 174.991 176.600 -0.138 0.000 0.894 230 E CA -0.584 55.742 56.400 -0.123 0.000 0.773 230 E CB 3.103 32.738 29.700 -0.107 0.000 1.241 230 E HN 0.568 nan 8.360 nan 0.000 0.432 231 C N 1.596 120.818 119.300 -0.129 0.000 2.608 231 C HA 0.736 5.196 4.460 -0.000 0.000 0.325 231 C C -0.774 174.113 174.990 -0.173 0.000 1.147 231 C CA -0.213 58.697 59.018 -0.181 0.000 1.359 231 C CB 0.263 27.917 27.740 -0.144 0.000 1.912 231 C HN 0.835 nan 8.230 nan 0.000 0.466 232 A N 4.823 127.421 122.820 -0.371 0.000 2.290 232 A HA 0.734 5.054 4.320 -0.000 0.000 0.310 232 A C -0.687 176.798 177.584 -0.165 0.000 1.202 232 A CA -0.277 51.536 52.037 -0.374 0.000 0.837 232 A CB 0.712 19.014 19.000 -1.163 0.000 1.139 232 A HN 1.012 nan 8.150 nan 0.000 0.509 233 V N 3.319 123.363 119.914 0.217 0.000 2.495 233 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 233 V C -0.575 175.714 176.094 0.324 0.000 1.031 233 V CA -0.501 61.874 62.300 0.126 0.000 0.871 233 V CB 1.335 33.004 31.823 -0.256 0.000 0.988 233 V HN 0.844 nan 8.190 nan 0.000 0.432 234 L N 4.117 125.505 121.223 0.276 0.000 2.408 234 L HA 1.054 5.394 4.340 -0.000 0.000 0.268 234 L C 0.005 176.880 176.870 0.008 0.000 0.986 234 L CA 0.932 55.886 54.840 0.189 0.000 0.820 234 L CB 1.730 43.797 42.059 0.014 0.000 1.303 234 L HN 1.052 nan 8.230 nan 0.000 0.411 235 G N 3.054 111.885 108.800 0.053 0.000 2.384 235 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.668 235 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.668 235 G C -0.834 174.157 174.900 0.152 0.000 1.280 235 G CA -0.126 45.002 45.100 0.047 0.000 0.992 235 G HN 0.722 nan 8.290 nan 0.000 0.512 236 N N -0.695 118.068 118.700 0.105 0.000 2.528 236 N HA 0.165 4.905 4.740 -0.000 0.000 0.208 236 N C 1.368 176.954 175.510 0.126 0.000 1.218 236 N CA 0.536 53.658 53.050 0.120 0.000 1.112 236 N CB -0.295 38.215 38.487 0.038 0.000 1.423 236 N HN 0.456 nan 8.380 nan 0.000 0.497 237 D N 0.950 121.389 120.400 0.065 0.000 2.144 237 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 237 D C -0.244 176.091 176.300 0.058 0.000 0.984 237 D CA 1.109 55.142 54.000 0.055 0.000 0.834 237 D CB -0.080 40.737 40.800 0.028 0.000 0.955 237 D HN 0.241 nan 8.370 nan 0.000 0.465 238 N N 1.334 120.060 118.700 0.043 0.000 2.841 238 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 238 N C -2.544 172.977 175.510 0.017 0.000 1.396 238 N CA -0.811 52.258 53.050 0.030 0.000 0.823 238 N CB 1.961 40.459 38.487 0.018 0.000 1.162 238 N HN 0.135 nan 8.380 nan 0.000 0.503 239 P HA 0.125 nan 4.420 nan 0.000 0.271 239 P C -0.473 176.803 177.300 -0.039 0.000 1.218 239 P CA -0.008 63.054 63.100 -0.063 0.000 0.780 239 P CB 1.417 32.979 31.700 -0.230 0.000 0.901 240 Q N 0.350 120.154 119.800 0.007 0.000 2.306 240 Q HA 0.669 5.009 4.340 -0.000 0.000 0.265 240 Q C -0.655 175.457 176.000 0.187 0.000 1.022 240 Q CA -0.984 54.886 55.803 0.112 0.000 0.853 240 Q CB 2.327 31.181 28.738 0.193 0.000 1.327 240 Q HN 0.549 nan 8.270 nan 0.000 0.449 241 A N 1.561 124.443 122.820 0.104 0.000 2.304 241 A HA 0.523 4.843 4.320 -0.000 0.000 0.323 241 A C 0.205 177.664 177.584 -0.209 0.000 1.195 241 A CA -0.586 51.428 52.037 -0.039 0.000 0.826 241 A CB 0.795 19.744 19.000 -0.085 0.000 1.184 241 A HN 0.785 nan 8.150 nan 0.000 0.496 242 S N 1.854 117.098 115.700 -0.760 0.000 2.617 242 S HA 0.330 4.800 4.470 -0.000 0.000 0.255 242 S C 0.710 175.008 174.600 -0.503 0.000 1.318 242 S CA 0.475 58.029 58.200 -1.077 0.000 0.978 242 S CB 0.260 62.424 63.200 -1.727 0.000 0.961 242 S HN 1.006 nan 8.310 nan 0.000 0.582 243 T N -0.412 113.904 114.554 -0.397 0.000 2.813 243 T HA 0.272 4.621 4.350 -0.000 0.000 0.297 243 T C 0.109 174.652 174.700 -0.262 0.000 1.036 243 T CA -0.533 61.419 62.100 -0.246 0.000 1.044 243 T CB -0.492 68.274 68.868 -0.171 0.000 0.993 243 T HN 0.761 nan 8.240 nan 0.000 0.535 244 C N 2.401 121.590 119.300 -0.185 0.000 2.459 244 C HA 0.788 5.248 4.460 -0.000 0.000 0.374 244 C C 1.151 176.050 174.990 -0.151 0.000 1.241 244 C CA -0.603 58.313 59.018 -0.170 0.000 2.352 244 C CB 0.278 27.944 27.740 -0.124 0.000 2.490 244 C HN 1.010 nan 8.230 nan 0.000 0.583 245 G N 0.524 109.237 108.800 -0.146 0.000 2.537 245 G HA2 0.641 4.601 3.960 -0.000 0.000 0.308 245 G HA3 0.641 4.601 3.960 -0.000 0.000 0.308 245 G C -1.705 173.136 174.900 -0.097 0.000 1.237 245 G CA -0.176 44.852 45.100 -0.120 0.000 0.968 245 G HN 0.799 nan 8.290 nan 0.000 0.481 246 E N -0.122 120.031 120.200 -0.078 0.000 2.277 246 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 246 E C -1.008 175.558 176.600 -0.057 0.000 0.901 246 E CA -0.790 55.572 56.400 -0.064 0.000 0.782 246 E CB 2.114 31.785 29.700 -0.048 0.000 1.228 246 E HN 0.307 nan 8.360 nan 0.000 0.424 247 I N 3.637 124.176 120.570 -0.050 0.000 2.339 247 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 247 I C -0.811 175.294 176.117 -0.020 0.000 0.994 247 I CA -0.774 60.503 61.300 -0.039 0.000 1.191 247 I CB 1.593 39.567 38.000 -0.045 0.000 1.343 247 I HN 0.264 nan 8.210 nan 0.000 0.458 248 V N 6.850 126.754 119.914 -0.017 0.000 2.715 248 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 248 V C 0.478 176.571 176.094 -0.001 0.000 1.054 248 V CA -0.851 61.445 62.300 -0.007 0.000 0.928 248 V CB 1.969 33.786 31.823 -0.011 0.000 1.007 248 V HN 0.533 nan 8.190 nan 0.000 0.437 267 Q N 0.840 120.630 119.800 -0.017 0.000 2.274 267 Q HA 0.571 4.911 4.340 -0.000 0.000 0.256 267 Q C -0.755 175.227 176.000 -0.030 0.000 0.927 267 Q CA 0.063 55.852 55.803 -0.023 0.000 0.939 267 Q CB 1.589 30.315 28.738 -0.020 0.000 1.201 267 Q HN 0.286 nan 8.270 nan 0.000 0.426 268 V N 4.418 124.310 119.914 -0.037 0.000 2.406 268 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 268 V C -0.504 175.562 176.094 -0.047 0.000 1.043 268 V CA -0.557 61.715 62.300 -0.046 0.000 0.915 268 V CB 1.382 33.172 31.823 -0.054 0.000 0.988 268 V HN 0.510 nan 8.190 nan 0.000 0.466 269 V N 6.271 126.155 119.914 -0.050 0.000 2.384 269 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 269 V C -0.282 175.775 176.094 -0.063 0.000 1.020 269 V CA -0.491 61.779 62.300 -0.050 0.000 0.850 269 V CB 1.724 33.522 31.823 -0.042 0.000 0.987 269 V HN 0.581 nan 8.190 nan 0.000 0.436 270 V N 6.352 126.227 119.914 -0.065 0.000 2.525 270 V HA 0.495 4.615 4.120 -0.000 0.000 0.299 270 V C -1.951 174.103 176.094 -0.067 0.000 1.034 270 V CA -1.185 61.068 62.300 -0.078 0.000 0.863 270 V CB 2.103 33.872 31.823 -0.091 0.000 0.999 270 V HN 0.855 nan 8.190 nan 0.000 0.423 271 P HA 0.460 nan 4.420 nan 0.000 0.274 271 P C -0.267 176.992 177.300 -0.068 0.000 1.237 271 P CA -0.261 62.791 63.100 -0.080 0.000 0.793 271 P CB 1.027 32.682 31.700 -0.074 0.000 0.977 272 A N 1.971 124.746 122.820 -0.075 0.000 2.540 272 A HA -0.009 4.311 4.320 -0.000 0.000 0.239 272 A C 0.438 177.993 177.584 -0.049 0.000 1.061 272 A CA -0.001 51.999 52.037 -0.061 0.000 0.758 272 A CB -0.532 18.428 19.000 -0.067 0.000 0.991 272 A HN 0.566 nan 8.150 nan 0.000 0.502 273 Q N 0.970 120.747 119.800 -0.039 0.000 2.513 273 Q HA 0.457 4.797 4.340 -0.000 0.000 0.227 273 Q C -0.223 175.760 176.000 -0.028 0.000 1.257 273 Q CA 0.469 56.253 55.803 -0.031 0.000 0.915 273 Q CB -0.364 28.359 28.738 -0.025 0.000 1.507 273 Q HN 0.640 nan 8.270 nan 0.000 0.543 274 I N -1.777 118.774 120.570 -0.031 0.000 2.994 274 I HA 0.741 4.911 4.170 -0.000 0.000 0.306 274 I C -2.443 173.659 176.117 -0.025 0.000 1.195 274 I CA -3.116 58.168 61.300 -0.026 0.000 1.001 274 I CB 1.647 39.629 38.000 -0.030 0.000 1.244 274 I HN 0.129 nan 8.210 nan 0.000 0.437 275 P HA 0.110 nan 4.420 nan 0.000 0.269 275 P C 0.825 178.111 177.300 -0.022 0.000 1.217 275 P CA -0.222 62.867 63.100 -0.018 0.000 0.783 275 P CB 0.750 32.441 31.700 -0.014 0.000 0.898 276 S N 0.112 115.799 115.700 -0.021 0.000 2.419 276 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 276 S C 1.476 176.064 174.600 -0.021 0.000 1.016 276 S CA 1.138 59.324 58.200 -0.023 0.000 0.974 276 S CB -0.655 62.533 63.200 -0.019 0.000 0.786 276 S HN 0.503 nan 8.310 nan 0.000 0.492 277 E N 0.570 120.759 120.200 -0.017 0.000 2.107 277 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 277 E C 2.073 178.663 176.600 -0.016 0.000 0.982 277 E CA 1.137 57.528 56.400 -0.014 0.000 0.809 277 E CB -0.176 29.518 29.700 -0.010 0.000 0.756 277 E HN 0.451 nan 8.360 nan 0.000 0.459 278 V N 1.775 121.679 119.914 -0.018 0.000 2.358 278 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 278 V C 2.189 178.266 176.094 -0.029 0.000 1.047 278 V CA 1.616 63.904 62.300 -0.020 0.000 1.035 278 V CB -0.665 31.148 31.823 -0.018 0.000 0.658 278 V HN 0.357 nan 8.190 nan 0.000 0.452 279 N N 0.266 118.945 118.700 -0.036 0.000 2.061 279 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 279 N C 1.482 176.963 175.510 -0.048 0.000 1.030 279 N CA 1.936 54.956 53.050 -0.049 0.000 0.856 279 N CB -0.047 38.409 38.487 -0.052 0.000 1.023 279 N HN 0.461 nan 8.380 nan 0.000 0.424 280 D N 0.403 120.781 120.400 -0.036 0.000 2.183 280 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 280 D C 1.805 178.090 176.300 -0.025 0.000 0.969 280 D CA 0.706 54.688 54.000 -0.030 0.000 0.842 280 D CB -0.117 40.670 40.800 -0.021 0.000 0.957 280 D HN 0.362 nan 8.370 nan 0.000 0.484 281 K N 0.683 121.070 120.400 -0.021 0.000 2.025 281 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 281 K C 2.176 178.765 176.600 -0.018 0.000 1.049 281 K CA 0.711 56.989 56.287 -0.015 0.000 0.933 281 K CB -0.098 32.395 32.500 -0.010 0.000 0.714 281 K HN 0.054 nan 8.250 nan 0.000 0.438 282 I N 0.884 121.437 120.570 -0.028 0.000 2.163 282 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 282 I C 2.514 178.606 176.117 -0.042 0.000 1.085 282 I CA 1.347 62.625 61.300 -0.036 0.000 1.347 282 I CB -0.260 37.711 38.000 -0.050 0.000 1.044 282 I HN 0.186 nan 8.210 nan 0.000 0.408 283 R N 0.727 121.195 120.500 -0.052 0.000 2.091 283 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 283 R C 2.434 178.714 176.300 -0.034 0.000 1.136 283 R CA 1.686 57.751 56.100 -0.058 0.000 0.959 283 R CB -0.554 29.706 30.300 -0.067 0.000 0.856 283 R HN 0.400 nan 8.270 nan 0.000 0.437 284 A N 0.932 123.740 122.820 -0.021 0.000 1.930 284 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 284 A C 2.140 179.726 177.584 0.003 0.000 1.175 284 A CA 1.079 53.112 52.037 -0.006 0.000 0.627 284 A CB -0.404 18.595 19.000 -0.002 0.000 0.815 284 A HN 0.188 nan 8.150 nan 0.000 0.443 285 I N -0.273 120.297 120.570 0.000 0.000 2.315 285 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 285 I C 2.974 179.102 176.117 0.018 0.000 1.117 285 I CA 0.906 62.212 61.300 0.009 0.000 1.404 285 I CB -0.410 37.592 38.000 0.003 0.000 1.071 285 I HN 0.363 nan 8.210 nan 0.000 0.419 286 A N 1.299 124.122 122.820 0.005 0.000 1.892 286 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 286 A C 2.300 179.921 177.584 0.061 0.000 1.188 286 A CA 1.720 53.770 52.037 0.022 0.000 0.631 286 A CB -0.848 18.142 19.000 -0.015 0.000 0.822 286 A HN 0.387 nan 8.150 nan 0.000 0.447 287 I N -0.775 119.813 120.570 0.030 0.000 2.252 287 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 287 I C 2.821 179.003 176.117 0.107 0.000 1.102 287 I CA 1.456 62.785 61.300 0.048 0.000 1.385 287 I CB -0.425 37.578 38.000 0.006 0.000 1.064 287 I HN 0.451 nan 8.210 nan 0.000 0.414 288 Q N 0.514 120.356 119.800 0.071 0.000 2.096 288 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 288 Q C 2.446 178.498 176.000 0.087 0.000 0.982 288 Q CA 1.843 57.688 55.803 0.071 0.000 0.850 288 Q CB -0.299 28.466 28.738 0.045 0.000 0.901 288 Q HN 0.589 nan 8.270 nan 0.000 0.422 289 A N 0.051 122.925 122.820 0.089 0.000 1.933 289 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 289 A C 1.858 179.513 177.584 0.118 0.000 1.175 289 A CA 1.212 53.298 52.037 0.082 0.000 0.628 289 A CB -0.807 18.233 19.000 0.066 0.000 0.814 289 A HN 0.482 nan 8.150 nan 0.000 0.444 290 Y N 0.678 120.993 120.300 0.024 0.000 2.181 290 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 290 Y C 2.606 178.523 175.900 0.028 0.000 1.146 290 Y CA 2.392 60.512 58.100 0.034 0.000 1.164 290 Y CB -0.217 38.273 38.460 0.050 0.000 0.982 290 Y HN 0.463 nan 8.280 nan 0.000 0.515 291 Q N -1.415 118.504 119.800 0.198 0.000 2.083 291 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 291 Q C 2.116 178.136 176.000 0.034 0.000 0.969 291 Q CA 1.883 57.748 55.803 0.104 0.000 0.838 291 Q CB -0.341 28.464 28.738 0.112 0.000 0.900 291 Q HN 0.353 nan 8.270 nan 0.000 0.436 292 T N 1.463 116.040 114.554 0.039 0.000 2.759 292 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 292 T C 1.510 176.207 174.700 -0.005 0.000 1.042 292 T CA 1.011 63.123 62.100 0.019 0.000 1.140 292 T CB -0.054 68.829 68.868 0.026 0.000 0.864 292 T HN 0.134 nan 8.240 nan 0.000 0.455 293 L N 0.222 121.429 121.223 -0.027 0.000 2.628 293 L HA 0.333 4.673 4.340 -0.000 0.000 0.229 293 L C 1.609 178.422 176.870 -0.095 0.000 1.137 293 L CA -0.011 54.797 54.840 -0.054 0.000 0.909 293 L CB -0.121 41.905 42.059 -0.055 0.000 1.137 293 L HN 0.402 nan 8.230 nan 0.000 0.470 294 G N -0.314 108.424 108.800 -0.104 0.000 2.283 294 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 294 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 294 G C 0.387 175.160 174.900 -0.212 0.000 1.029 294 G CA 0.188 45.217 45.100 -0.118 0.000 0.840 294 G HN 0.365 nan 8.290 nan 0.000 0.505 295 C N 0.149 119.197 119.300 -0.420 0.000 2.676 295 C HA 0.652 5.112 4.460 -0.000 0.000 0.416 295 C C 1.114 175.769 174.990 -0.559 0.000 1.299 295 C CA 0.408 59.056 59.018 -0.618 0.000 2.048 295 C CB 0.399 27.459 27.740 -1.133 0.000 2.713 295 C HN 1.302 nan 8.230 nan 0.000 0.624 296 A N 2.081 124.738 122.820 -0.271 0.000 2.454 296 A HA 0.908 5.228 4.320 -0.000 0.000 0.302 296 A C 0.077 177.686 177.584 0.041 0.000 1.079 296 A CA 0.425 52.424 52.037 -0.063 0.000 0.731 296 A CB 0.820 19.771 19.000 -0.082 0.000 1.299 296 A HN 2.502 nan 8.150 nan 0.000 0.413 300 R N 1.071 121.753 120.500 0.302 0.000 2.387 300 R HA 0.641 4.981 4.340 -0.000 0.000 0.314 300 R C -1.539 174.839 176.300 0.129 0.000 0.958 300 R CA -0.379 55.883 56.100 0.270 0.000 0.846 300 R CB 1.430 31.891 30.300 0.268 0.000 1.147 300 R HN 0.566 nan 8.270 nan 0.000 0.447 301 V N 4.883 124.843 119.914 0.077 0.000 2.370 301 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 301 V C -0.635 175.429 176.094 -0.050 0.000 1.029 301 V CA -0.678 61.634 62.300 0.020 0.000 0.870 301 V CB 1.501 33.343 31.823 0.032 0.000 0.984 301 V HN 0.742 nan 8.190 nan 0.000 0.451 302 D N 4.125 124.467 120.400 -0.095 0.000 2.233 302 D HA 0.578 5.218 4.640 -0.000 0.000 0.240 302 D C -0.118 176.022 176.300 -0.267 0.000 1.074 302 D CA -0.045 53.845 54.000 -0.183 0.000 0.838 302 D CB 2.278 42.950 40.800 -0.213 0.000 1.124 302 D HN 0.478 nan 8.370 nan 0.000 0.475 303 V N -1.419 118.311 119.914 -0.307 0.000 3.102 303 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 303 V C -1.087 174.739 176.094 -0.447 0.000 1.135 303 V CA -0.988 61.120 62.300 -0.320 0.000 1.022 303 V CB 1.709 33.451 31.823 -0.135 0.000 1.056 303 V HN 0.204 nan 8.190 nan 0.000 0.436 304 F N 2.334 122.250 119.950 -0.057 0.000 2.420 304 F HA 0.745 5.272 4.527 -0.000 0.000 0.342 304 F C -0.205 175.571 175.800 -0.040 0.000 1.113 304 F CA -0.767 57.200 58.000 -0.055 0.000 1.059 304 F CB 1.781 40.743 39.000 -0.064 0.000 1.128 304 F HN 0.510 nan 8.300 nan 0.000 0.475 305 L N 4.509 125.816 121.223 0.140 0.000 2.277 305 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 305 L C 0.297 177.209 176.870 0.071 0.000 1.028 305 L CA -0.255 54.628 54.840 0.073 0.000 0.835 305 L CB 0.408 42.484 42.059 0.028 0.000 1.215 305 L HN 0.731 nan 8.230 nan 0.000 0.425 306 T N 1.621 116.209 114.554 0.057 0.000 2.766 306 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 306 T C 1.417 176.129 174.700 0.020 0.000 1.024 306 T CA -0.087 62.032 62.100 0.032 0.000 1.018 306 T CB 1.022 69.902 68.868 0.020 0.000 1.002 306 T HN 0.724 nan 8.240 nan 0.000 0.532 307 A N 1.076 123.903 122.820 0.011 0.000 2.024 307 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 307 A C 1.726 179.313 177.584 0.006 0.000 1.164 307 A CA 1.574 53.616 52.037 0.007 0.000 0.643 307 A CB -0.835 18.167 19.000 0.004 0.000 0.806 307 A HN 0.969 nan 8.150 nan 0.000 0.451 308 D N -1.748 118.656 120.400 0.007 0.000 2.460 308 D HA 0.051 4.691 4.640 -0.000 0.000 0.229 308 D C -0.176 176.129 176.300 0.008 0.000 1.170 308 D CA -0.204 53.799 54.000 0.006 0.000 0.827 308 D CB -0.786 40.017 40.800 0.005 0.000 0.973 308 D HN 0.198 nan 8.370 nan 0.000 0.496 309 N N 0.513 119.219 118.700 0.010 0.000 2.741 309 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 309 N C -0.702 174.816 175.510 0.013 0.000 1.112 309 N CA 0.747 53.803 53.050 0.010 0.000 0.750 309 N CB -0.878 37.611 38.487 0.004 0.000 1.119 309 N HN 0.452 nan 8.380 nan 0.000 0.561 310 E N 0.116 120.327 120.200 0.018 0.000 2.331 310 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 310 E C 0.209 176.829 176.600 0.033 0.000 1.036 310 E CA -0.361 56.052 56.400 0.023 0.000 0.864 310 E CB 1.377 31.091 29.700 0.023 0.000 1.035 310 E HN -0.016 nan 8.360 nan 0.000 0.408 311 V N 3.378 123.310 119.914 0.031 0.000 2.334 311 V HA 0.214 4.334 4.120 -0.000 0.000 0.281 311 V C -0.166 175.957 176.094 0.048 0.000 1.016 311 V CA -0.752 61.569 62.300 0.034 0.000 0.832 311 V CB 1.587 33.418 31.823 0.013 0.000 0.999 311 V HN 0.326 nan 8.190 nan 0.000 0.439 312 V N 6.634 126.600 119.914 0.086 0.000 2.370 312 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 312 V C 0.104 176.249 176.094 0.084 0.000 1.023 312 V CA -0.511 61.857 62.300 0.113 0.000 0.857 312 V CB 1.668 33.603 31.823 0.186 0.000 0.985 312 V HN 0.676 nan 8.190 nan 0.000 0.443 313 I N 4.307 124.896 120.570 0.032 0.000 2.452 313 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 313 I C 1.292 177.384 176.117 -0.042 0.000 1.079 313 I CA 0.122 61.404 61.300 -0.029 0.000 1.387 313 I CB 0.659 38.646 38.000 -0.022 0.000 1.404 313 I HN 0.672 nan 8.210 nan 0.000 0.522 314 N N 5.458 124.069 118.700 -0.148 0.000 2.333 314 N HA -0.018 4.722 4.740 -0.000 0.000 0.183 314 N C 0.034 175.469 175.510 -0.126 0.000 1.030 314 N CA 0.806 53.767 53.050 -0.149 0.000 0.867 314 N CB 0.528 38.762 38.487 -0.421 0.000 1.027 314 N HN 0.776 nan 8.380 nan 0.000 0.435 315 E N -1.247 118.873 120.200 -0.134 0.000 2.437 315 E HA 0.348 4.698 4.350 -0.000 0.000 0.280 315 E C -1.479 175.088 176.600 -0.056 0.000 1.044 315 E CA -0.775 55.571 56.400 -0.089 0.000 0.826 315 E CB 1.023 30.671 29.700 -0.087 0.000 1.358 315 E HN 0.014 nan 8.360 nan 0.000 0.459 316 I N 1.607 122.160 120.570 -0.029 0.000 2.439 316 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 316 I C -0.681 175.445 176.117 0.015 0.000 1.021 316 I CA -0.710 60.595 61.300 0.009 0.000 1.091 316 I CB 1.694 39.703 38.000 0.016 0.000 1.242 316 I HN 0.407 nan 8.210 nan 0.000 0.439 317 N N 4.278 123.002 118.700 0.040 0.000 2.437 317 N HA 0.176 4.916 4.740 -0.000 0.000 0.259 317 N C 0.869 176.417 175.510 0.062 0.000 0.983 317 N CA -0.048 53.029 53.050 0.045 0.000 0.937 317 N CB 2.020 40.538 38.487 0.051 0.000 1.122 317 N HN 0.680 nan 8.380 nan 0.000 0.499 318 T N -0.217 114.363 114.554 0.043 0.000 3.054 318 T HA 0.096 4.446 4.350 -0.000 0.000 0.259 318 T C 0.615 175.330 174.700 0.025 0.000 1.092 318 T CA 0.483 62.602 62.100 0.031 0.000 1.121 318 T CB 0.256 69.127 68.868 0.006 0.000 0.912 318 T HN 0.175 nan 8.240 nan 0.000 0.489 319 L N 3.236 124.496 121.223 0.062 0.000 2.556 319 L HA 0.524 4.864 4.340 -0.000 0.000 0.243 319 L C -2.514 174.500 176.870 0.241 0.000 1.331 319 L CA -2.866 52.036 54.840 0.105 0.000 0.927 319 L CB 1.385 43.496 42.059 0.087 0.000 1.219 319 L HN 0.055 nan 8.230 nan 0.000 0.490 320 P HA 0.180 nan 4.420 nan 0.000 0.274 320 P C 0.353 177.805 177.300 0.252 0.000 1.246 320 P CA -0.276 62.922 63.100 0.163 0.000 0.795 320 P CB 0.920 32.714 31.700 0.155 0.000 1.006 321 G N 0.238 109.071 108.800 0.056 0.000 2.305 321 G HA2 0.064 4.024 3.960 -0.000 0.000 0.243 321 G HA3 0.064 4.024 3.960 -0.000 0.000 0.243 321 G C -0.594 174.483 174.900 0.295 0.000 1.288 321 G CA -0.182 44.947 45.100 0.049 0.000 0.901 321 G HN 0.449 nan 8.290 nan 0.000 0.516 322 F N 1.700 121.766 119.950 0.193 0.000 2.805 322 F HA 0.229 4.756 4.527 0.000 0.000 0.317 322 F C 1.631 177.543 175.800 0.187 0.000 1.146 322 F CA -0.375 57.763 58.000 0.229 0.000 1.265 322 F CB 0.414 39.559 39.000 0.243 0.000 0.992 322 F HN 0.566 nan 8.300 nan 0.000 0.511 323 T N -1.720 112.896 114.554 0.104 0.000 2.898 323 T HA 0.027 4.377 4.350 -0.000 0.000 0.301 323 T C 1.335 175.853 174.700 -0.304 0.000 1.049 323 T CA -0.200 61.884 62.100 -0.027 0.000 1.095 323 T CB 0.764 69.612 68.868 -0.033 0.000 0.976 323 T HN 0.381 nan 8.240 nan 0.000 0.539 324 N N 1.514 119.915 118.700 -0.497 0.000 2.588 324 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 324 N C 1.040 176.280 175.510 -0.449 0.000 1.094 324 N CA 0.876 53.411 53.050 -0.858 0.000 0.921 324 N CB -0.466 37.594 38.487 -0.711 0.000 0.959 324 N HN 0.757 nan 8.380 nan 0.000 0.448 325 I N -0.927 119.477 120.570 -0.276 0.000 4.154 325 I HA 0.146 4.316 4.170 -0.000 0.000 0.334 325 I C -0.015 176.021 176.117 -0.136 0.000 1.371 325 I CA -0.148 61.047 61.300 -0.174 0.000 1.110 325 I CB 0.297 38.225 38.000 -0.121 0.000 1.085 325 I HN -0.010 nan 8.210 nan 0.000 0.398 329 P HA -0.044 nan 4.420 nan 0.000 0.217 329 P C 0.852 178.115 177.300 -0.061 0.000 1.151 329 P CA 2.196 65.278 63.100 -0.029 0.000 0.828 329 P CB 0.058 31.606 31.700 -0.254 0.000 0.788 330 K N -0.474 119.852 120.400 -0.123 0.000 2.057 330 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 330 K C 2.021 178.535 176.600 -0.143 0.000 1.049 330 K CA 1.107 57.322 56.287 -0.119 0.000 0.931 330 K CB -0.696 31.732 32.500 -0.120 0.000 0.714 330 K HN 0.147 nan 8.250 nan 0.000 0.440 331 L N -1.017 120.061 121.223 -0.242 0.000 2.083 331 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 331 L C 2.158 178.784 176.870 -0.407 0.000 1.083 331 L CA 1.325 55.940 54.840 -0.375 0.000 0.752 331 L CB -0.373 41.359 42.059 -0.546 0.000 0.899 331 L HN 0.342 nan 8.230 nan 0.000 0.433 332 W N 0.143 121.315 121.300 -0.212 0.000 2.409 332 W HA -0.159 4.501 4.660 0.000 0.000 0.299 332 W C 2.780 179.252 176.519 -0.077 0.000 1.203 332 W CA 0.447 57.703 57.345 -0.147 0.000 1.298 332 W CB -0.119 29.260 29.460 -0.136 0.000 1.127 332 W HN 0.116 nan 8.180 nan 0.000 0.528 333 Q N -0.076 119.810 119.800 0.144 0.000 2.096 333 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 333 Q C 2.269 178.294 176.000 0.041 0.000 0.982 333 Q CA 1.873 57.726 55.803 0.084 0.000 0.850 333 Q CB -0.545 28.212 28.738 0.030 0.000 0.901 333 Q HN 0.270 nan 8.270 nan 0.000 0.422 334 A N -0.337 122.476 122.820 -0.012 0.000 2.206 334 A HA 0.000 4.320 4.320 -0.000 0.000 0.211 334 A C 1.613 179.182 177.584 -0.026 0.000 1.158 334 A CA 0.773 52.788 52.037 -0.036 0.000 0.761 334 A CB 0.194 19.148 19.000 -0.077 0.000 0.801 334 A HN 0.173 nan 8.150 nan 0.000 0.473 335 S N -1.692 114.017 115.700 0.016 0.000 2.539 335 S HA 0.416 4.886 4.470 -0.000 0.000 0.221 335 S C 1.188 175.865 174.600 0.128 0.000 0.987 335 S CA 0.499 58.733 58.200 0.057 0.000 0.929 335 S CB 0.525 63.749 63.200 0.041 0.000 0.832 335 S HN 1.492 nan 8.310 nan 0.000 0.492 336 G N 1.285 110.152 108.800 0.113 0.000 2.148 336 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.203 336 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.203 336 G C -0.373 174.590 174.900 0.104 0.000 0.993 336 G CA -0.151 45.004 45.100 0.093 0.000 0.661 336 G HN 0.422 nan 8.290 nan 0.000 0.518 337 L N 2.025 123.342 121.223 0.157 0.000 2.342 337 L HA 0.799 5.139 4.340 -0.000 0.000 0.276 337 L C 0.795 177.742 176.870 0.129 0.000 0.997 337 L CA 0.065 54.970 54.840 0.108 0.000 0.838 337 L CB 1.004 43.087 42.059 0.041 0.000 1.224 337 L HN 0.397 nan 8.230 nan 0.000 0.416 338 G N 2.201 111.059 108.800 0.098 0.000 2.634 338 G HA2 0.033 3.993 3.960 -0.000 0.000 0.255 338 G HA3 0.033 3.993 3.960 -0.000 0.000 0.255 338 G C 0.096 175.103 174.900 0.180 0.000 1.205 338 G CA -0.041 45.134 45.100 0.126 0.000 0.884 338 G HN 0.687 nan 8.290 nan 0.000 0.549 339 Y N 0.288 120.618 120.300 0.049 0.000 2.114 339 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 339 Y C 3.173 179.130 175.900 0.095 0.000 1.143 339 Y CA 2.458 60.594 58.100 0.059 0.000 1.135 339 Y CB -0.566 37.908 38.460 0.023 0.000 0.980 339 Y HN 0.477 nan 8.280 nan 0.000 0.499 340 T N 0.399 114.983 114.554 0.051 0.000 2.684 340 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 340 T C 1.417 176.129 174.700 0.020 0.000 1.036 340 T CA 1.791 63.883 62.100 -0.014 0.000 1.148 340 T CB -0.379 68.516 68.868 0.044 0.000 0.863 340 T HN 0.370 nan 8.240 nan 0.000 0.436 341 D N 0.716 121.144 120.400 0.046 0.000 2.178 341 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 341 D C 2.020 178.334 176.300 0.023 0.000 0.974 341 D CA 0.420 54.443 54.000 0.038 0.000 0.841 341 D CB -0.350 40.465 40.800 0.026 0.000 0.953 341 D HN 0.221 nan 8.370 nan 0.000 0.478 342 L N 0.804 122.051 121.223 0.040 0.000 2.056 342 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 342 L C 2.044 178.986 176.870 0.119 0.000 1.078 342 L CA 1.296 56.171 54.840 0.059 0.000 0.749 342 L CB -0.483 41.683 42.059 0.177 0.000 0.901 342 L HN -0.056 nan 8.230 nan 0.000 0.433 343 I N -0.968 119.662 120.570 0.101 0.000 2.179 343 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 343 I C 2.352 178.505 176.117 0.060 0.000 1.088 343 I CA 1.419 62.790 61.300 0.118 0.000 1.357 343 I CB -0.411 37.562 38.000 -0.045 0.000 1.051 343 I HN 0.223 nan 8.210 nan 0.000 0.409 344 S N 0.292 116.037 115.700 0.075 0.000 2.368 344 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 344 S C 2.038 176.680 174.600 0.070 0.000 1.030 344 S CA 1.269 59.553 58.200 0.141 0.000 0.999 344 S CB -0.298 63.040 63.200 0.231 0.000 0.844 344 S HN 0.288 nan 8.310 nan 0.000 0.459 345 R N 1.491 122.004 120.500 0.021 0.000 2.092 345 R HA 0.118 4.458 4.340 -0.000 0.000 0.231 345 R C 1.949 178.220 176.300 -0.049 0.000 1.119 345 R CA 1.140 57.225 56.100 -0.024 0.000 0.970 345 R CB -0.829 29.424 30.300 -0.078 0.000 0.864 345 R HN 0.391 nan 8.270 nan 0.000 0.440 346 L N -0.324 120.865 121.223 -0.056 0.000 2.046 346 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 346 L C 2.258 179.005 176.870 -0.205 0.000 1.077 346 L CA 1.338 56.092 54.840 -0.144 0.000 0.747 346 L CB -0.359 41.574 42.059 -0.210 0.000 0.896 346 L HN 0.189 nan 8.230 nan 0.000 0.432 347 I N -0.402 120.063 120.570 -0.176 0.000 2.179 347 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 347 I C 2.452 178.518 176.117 -0.086 0.000 1.088 347 I CA 1.366 62.557 61.300 -0.181 0.000 1.357 347 I CB -0.347 37.484 38.000 -0.281 0.000 1.051 347 I HN 0.278 nan 8.210 nan 0.000 0.409 348 E N 0.778 120.965 120.200 -0.021 0.000 2.118 348 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 348 E C 2.311 178.889 176.600 -0.036 0.000 0.992 348 E CA 1.206 57.607 56.400 0.001 0.000 0.804 348 E CB -0.225 29.484 29.700 0.015 0.000 0.741 348 E HN 0.489 nan 8.360 nan 0.000 0.458 349 L N 0.704 121.889 121.223 -0.063 0.000 2.056 349 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 349 L C 2.639 179.451 176.870 -0.096 0.000 1.078 349 L CA 0.936 55.735 54.840 -0.069 0.000 0.749 349 L CB -0.458 41.559 42.059 -0.069 0.000 0.901 349 L HN 0.130 nan 8.230 nan 0.000 0.433 350 A N 0.152 122.887 122.820 -0.141 0.000 1.917 350 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 350 A C 2.249 179.766 177.584 -0.112 0.000 1.182 350 A CA 1.698 53.628 52.037 -0.179 0.000 0.633 350 A CB -0.758 18.113 19.000 -0.215 0.000 0.819 350 A HN 0.367 nan 8.150 nan 0.000 0.448 351 L N -1.067 120.115 121.223 -0.067 0.000 2.027 351 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 351 L C 2.631 179.509 176.870 0.013 0.000 1.074 351 L CA 1.624 56.456 54.840 -0.014 0.000 0.745 351 L CB -0.686 41.373 42.059 -0.002 0.000 0.898 351 L HN 0.460 nan 8.230 nan 0.000 0.433 352 E N -0.113 120.081 120.200 -0.010 0.000 2.097 352 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 352 E C 2.293 178.881 176.600 -0.020 0.000 1.000 352 E CA 1.422 57.815 56.400 -0.011 0.000 0.804 352 E CB -0.125 29.564 29.700 -0.019 0.000 0.740 352 E HN 0.302 nan 8.360 nan 0.000 0.454 353 R N -0.198 120.276 120.500 -0.042 0.000 2.075 353 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 353 R C 2.362 178.630 176.300 -0.054 0.000 1.126 353 R CA 1.601 57.662 56.100 -0.066 0.000 0.963 353 R CB -0.204 30.027 30.300 -0.116 0.000 0.858 353 R HN 0.224 nan 8.270 nan 0.000 0.435 354 H N -0.287 118.704 119.070 -0.131 0.000 2.319 354 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 354 H C 1.679 176.974 175.328 -0.054 0.000 1.097 354 H CA 2.623 58.612 56.048 -0.100 0.000 1.285 354 H CB -0.216 29.494 29.762 -0.086 0.000 1.368 354 H HN 0.138 nan 8.280 nan 0.000 0.495 355 T N 0.044 114.609 114.554 0.018 0.000 2.746 355 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 355 T C 2.217 176.876 174.700 -0.069 0.000 1.039 355 T CA 1.348 63.432 62.100 -0.026 0.000 1.142 355 T CB -0.711 68.165 68.868 0.013 0.000 0.866 355 T HN 0.555 nan 8.240 nan 0.000 0.444 356 A N 2.162 124.947 122.820 -0.058 0.000 1.933 356 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 356 A C 2.230 179.766 177.584 -0.080 0.000 1.175 356 A CA 1.503 53.505 52.037 -0.058 0.000 0.628 356 A CB -0.550 18.423 19.000 -0.045 0.000 0.814 356 A HN 0.377 nan 8.150 nan 0.000 0.444 357 N N 0.607 119.236 118.700 -0.119 0.000 2.216 357 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 357 N C 1.224 176.650 175.510 -0.141 0.000 1.017 357 N CA 1.206 54.179 53.050 -0.129 0.000 0.861 357 N CB -0.532 37.861 38.487 -0.156 0.000 0.986 357 N HN 0.422 nan 8.380 nan 0.000 0.428 358 N N 0.772 119.353 118.700 -0.198 0.000 2.364 358 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 358 N C 1.227 176.684 175.510 -0.087 0.000 1.022 358 N CA 0.691 53.645 53.050 -0.160 0.000 0.883 358 N CB -0.162 38.215 38.487 -0.184 0.000 0.965 358 N HN 0.245 nan 8.380 nan 0.000 0.438 359 A N 0.247 123.023 122.820 -0.073 0.000 2.169 359 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 359 A C 0.836 178.397 177.584 -0.039 0.000 1.153 359 A CA -0.132 51.877 52.037 -0.047 0.000 0.756 359 A CB -0.182 18.795 19.000 -0.038 0.000 0.813 359 A HN 0.157 nan 8.150 nan 0.000 0.471 360 L N 0.832 122.029 121.223 -0.044 0.000 2.525 360 L HA 0.045 4.385 4.340 -0.000 0.000 0.278 360 L C 0.461 177.315 176.870 -0.027 0.000 1.218 360 L CA 0.064 54.884 54.840 -0.033 0.000 0.878 360 L CB 0.298 42.337 42.059 -0.034 0.000 1.127 360 L HN 0.210 nan 8.230 nan 0.000 0.492 361 K N 0.635 121.023 120.400 -0.019 0.000 2.154 361 K HA 0.094 4.414 4.320 -0.000 0.000 0.264 361 K C 0.830 177.423 176.600 -0.012 0.000 1.008 361 K CA -0.083 56.195 56.287 -0.015 0.000 0.937 361 K CB 1.345 33.838 32.500 -0.012 0.000 1.002 361 K HN 0.564 nan 8.250 nan 0.000 0.469 362 T N -0.126 114.423 114.554 -0.008 0.000 3.015 362 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 362 T C 0.163 174.862 174.700 -0.002 0.000 1.057 362 T CA 0.857 62.955 62.100 -0.004 0.000 1.066 362 T CB 0.198 69.066 68.868 -0.000 0.000 0.959 362 T HN 0.835 nan 8.240 nan 0.000 0.488 363 T N 0.000 114.552 114.554 -0.004 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 363 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658