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 2ore_1_D DATA FIRST_RESID 3 DATA SEQUENCE KNRAFLKWAG GKYPLLDDIK RHLPKGECLV EPFVGAGSVF LNTDFSRYIL DATA SEQUENCE ADINSDLISL YNIVKMRTDE YVQAARELFV PETNCAEVYY QFREEFNKSQ DATA SEQUENCE DPFRRAVLFL YLNRYGYNGL CRYNLRGEFN VPFGRYKKPY FPEAELYHFA DATA SEQUENCE EKAQNAFFYC ESYADSMARA DDASVVYCDP PYAPLXXXXX XXXXXXNSFT DATA SEQUENCE LEQQAHLAEI AEGLVERHIP VLISNHDTML TREWYQRAKL HVVKXXXXXX DATA SEQUENCE XXXXXXXXVD ELLALYKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.543 176.600 -0.096 0.000 0.988 3 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 4 N N 1.669 120.285 118.700 -0.140 0.000 2.437 4 N HA 0.543 5.283 4.740 -0.001 0.000 0.259 4 N C 0.438 175.865 175.510 -0.139 0.000 0.983 4 N CA -0.181 52.716 53.050 -0.255 0.000 0.937 4 N CB 1.597 39.764 38.487 -0.534 0.000 1.122 4 N HN 0.978 nan 8.380 nan 0.000 0.499 5 R N 0.991 121.438 120.500 -0.088 0.000 2.694 5 R HA 0.569 4.909 4.340 -0.001 0.000 0.268 5 R C 0.286 176.605 176.300 0.032 0.000 1.061 5 R CA -0.232 55.860 56.100 -0.013 0.000 1.133 5 R CB -0.136 30.172 30.300 0.013 0.000 1.020 5 R HN 0.700 nan 8.270 nan 0.000 0.475 6 A N 0.995 123.844 122.820 0.048 0.000 2.327 6 A HA 0.535 4.854 4.320 -0.001 0.000 0.283 6 A C 0.857 178.461 177.584 0.033 0.000 1.127 6 A CA -0.120 51.944 52.037 0.045 0.000 0.810 6 A CB 0.085 19.073 19.000 -0.020 0.000 1.066 6 A HN 1.419 nan 8.150 nan 0.000 0.492 7 F N 1.542 121.477 119.950 -0.026 0.000 2.451 7 F HA 0.222 4.749 4.527 -0.001 0.000 0.299 7 F C 0.192 175.957 175.800 -0.058 0.000 1.101 7 F CA 0.235 58.186 58.000 -0.082 0.000 1.436 7 F CB -0.545 38.349 39.000 -0.176 0.000 1.074 7 F HN 0.259 nan 8.300 nan 0.000 0.553 8 L N 0.997 121.930 121.223 -0.484 0.000 2.358 8 L HA 0.414 4.753 4.340 -0.001 0.000 0.268 8 L C -0.112 176.737 176.870 -0.034 0.000 1.032 8 L CA -1.068 53.609 54.840 -0.272 0.000 0.805 8 L CB 1.565 43.321 42.059 -0.505 0.000 1.253 8 L HN -0.135 nan 8.230 nan 0.000 0.452 9 K N 1.627 122.088 120.400 0.102 0.000 2.281 9 K HA 0.284 4.603 4.320 -0.001 0.000 0.272 9 K C -1.317 175.515 176.600 0.386 0.000 1.048 9 K CA -0.192 56.194 56.287 0.165 0.000 0.898 9 K CB 1.137 33.692 32.500 0.092 0.000 1.128 9 K HN 0.436 nan 8.250 nan 0.000 0.460 10 W N 1.720 123.016 121.300 -0.007 0.000 2.689 10 W HA 0.451 5.111 4.660 -0.000 0.000 0.340 10 W C -0.186 176.341 176.519 0.014 0.000 1.060 10 W CA -1.115 56.240 57.345 0.016 0.000 1.218 10 W CB 1.692 31.172 29.460 0.034 0.000 1.410 10 W HN 0.568 nan 8.180 nan 0.000 0.528 11 A N 2.162 124.880 122.820 -0.171 0.000 2.531 11 A HA 0.424 4.743 4.320 -0.001 0.000 0.236 11 A C 0.946 178.498 177.584 -0.053 0.000 1.062 11 A CA 1.774 53.723 52.037 -0.146 0.000 0.760 11 A CB -0.244 18.593 19.000 -0.273 0.000 0.995 11 A HN 1.492 nan 8.150 nan 0.000 0.501 12 G N 1.045 109.849 108.800 0.006 0.000 5.219 12 G HA2 0.337 4.297 3.960 -0.001 0.000 0.267 12 G HA3 0.337 4.297 3.960 -0.001 0.000 0.267 12 G C 1.491 176.463 174.900 0.121 0.000 1.495 12 G CA 0.860 46.002 45.100 0.069 0.000 0.988 12 G HN 3.130 nan 8.290 nan 0.000 0.707 13 G N -1.161 107.710 108.800 0.119 0.000 3.035 13 G HA2 0.493 4.452 3.960 -0.001 0.000 0.674 13 G HA3 0.493 4.452 3.960 -0.001 0.000 0.674 13 G C 0.467 175.450 174.900 0.138 0.000 1.159 13 G CA 1.147 46.321 45.100 0.125 0.000 1.098 13 G HN 1.958 nan 8.290 nan 0.000 0.473 14 K N 0.803 121.289 120.400 0.143 0.000 2.103 14 K HA 0.319 4.638 4.320 -0.001 0.000 0.204 14 K C 2.902 179.571 176.600 0.115 0.000 1.052 14 K CA 2.656 59.034 56.287 0.150 0.000 0.945 14 K CB -1.176 31.426 32.500 0.170 0.000 0.722 14 K HN 2.101 nan 8.250 nan 0.000 0.443 15 Y N 0.899 121.253 120.300 0.090 0.000 2.193 15 Y HA -0.067 4.482 4.550 -0.001 0.000 0.285 15 Y C 0.212 176.151 175.900 0.065 0.000 1.166 15 Y CA 1.514 59.651 58.100 0.062 0.000 1.181 15 Y CB -2.025 36.461 38.460 0.043 0.000 0.976 15 Y HN 0.390 nan 8.280 nan 0.000 0.520 16 P HA 0.224 nan 4.420 nan 0.000 0.301 16 P C 0.021 177.374 177.300 0.088 0.000 1.560 16 P CA 1.085 64.231 63.100 0.076 0.000 0.784 16 P CB -0.437 31.315 31.700 0.087 0.000 1.715 17 L N -3.810 117.465 121.223 0.086 0.000 5.620 17 L HA 0.069 4.409 4.340 -0.001 0.000 0.568 17 L C 1.070 177.990 176.870 0.083 0.000 0.669 17 L CA 0.378 55.275 54.840 0.095 0.000 2.361 17 L CB -0.986 41.148 42.059 0.126 0.000 1.820 17 L HN -0.202 nan 8.230 nan 0.000 0.571 18 L N 0.663 121.925 121.223 0.065 0.000 2.021 18 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 18 L C 1.809 178.699 176.870 0.034 0.000 1.074 18 L CA 2.585 57.449 54.840 0.040 0.000 0.760 18 L CB -0.468 41.610 42.059 0.032 0.000 0.889 18 L HN 0.362 nan 8.230 nan 0.000 0.433 19 D N -0.421 120.003 120.400 0.040 0.000 2.097 19 D HA -0.179 4.461 4.640 -0.001 0.000 0.195 19 D C 1.811 178.146 176.300 0.057 0.000 0.989 19 D CA 1.536 55.558 54.000 0.036 0.000 0.827 19 D CB -0.312 40.508 40.800 0.033 0.000 0.966 19 D HN 0.453 nan 8.370 nan 0.000 0.456 20 D N 0.137 120.593 120.400 0.094 0.000 2.264 20 D HA -0.055 4.585 4.640 -0.001 0.000 0.208 20 D C 2.191 178.619 176.300 0.212 0.000 0.966 20 D CA 0.289 54.388 54.000 0.166 0.000 0.864 20 D CB 0.186 41.099 40.800 0.189 0.000 0.933 20 D HN 0.317 nan 8.370 nan 0.000 0.499 21 I N 0.824 121.465 120.570 0.117 0.000 2.333 21 I HA -0.172 3.998 4.170 -0.001 0.000 0.246 21 I C 2.144 178.289 176.117 0.046 0.000 1.106 21 I CA 0.788 62.129 61.300 0.069 0.000 1.411 21 I CB -0.011 37.936 38.000 -0.088 0.000 1.082 21 I HN -0.128 nan 8.210 nan 0.000 0.420 22 K N 0.892 121.306 120.400 0.024 0.000 2.211 22 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 22 K C 2.513 179.119 176.600 0.008 0.000 1.050 22 K CA 1.186 57.485 56.287 0.019 0.000 0.945 22 K CB -0.320 32.184 32.500 0.008 0.000 0.732 22 K HN 0.300 nan 8.250 nan 0.000 0.451 23 R N 1.140 121.642 120.500 0.004 0.000 2.115 23 R HA -0.112 4.228 4.340 -0.001 0.000 0.230 23 R C 1.132 177.273 176.300 -0.265 0.000 1.111 23 R CA 1.806 57.831 56.100 -0.124 0.000 0.976 23 R CB -1.153 29.065 30.300 -0.137 0.000 0.870 23 R HN 0.443 nan 8.270 nan 0.000 0.445 24 H N -1.916 117.162 119.070 0.013 0.000 2.674 24 H HA 0.351 4.907 4.556 -0.000 0.000 0.274 24 H C -0.676 174.684 175.328 0.054 0.000 1.121 24 H CA -0.649 55.411 56.048 0.020 0.000 1.132 24 H CB 0.507 30.287 29.762 0.029 0.000 1.606 24 H HN 0.264 nan 8.280 nan 0.000 0.558 25 L N 3.213 124.521 121.223 0.141 0.000 2.283 25 L HA 0.336 4.676 4.340 -0.001 0.000 0.287 25 L C -2.213 174.744 176.870 0.144 0.000 1.073 25 L CA -2.222 52.713 54.840 0.158 0.000 0.822 25 L CB 0.304 42.453 42.059 0.150 0.000 1.186 25 L HN -0.053 nan 8.230 nan 0.000 0.436 26 P HA 0.186 nan 4.420 nan 0.000 0.269 26 P C -0.654 176.733 177.300 0.145 0.000 1.211 26 P CA 0.108 63.281 63.100 0.123 0.000 0.781 26 P CB 0.262 32.039 31.700 0.129 0.000 0.877 27 K N 0.655 121.095 120.400 0.066 0.000 2.098 27 K HA 0.742 5.062 4.320 -0.001 0.000 0.257 27 K C 0.406 177.058 176.600 0.086 0.000 0.999 27 K CA 0.106 56.394 56.287 0.001 0.000 0.924 27 K CB 0.793 33.254 32.500 -0.066 0.000 1.028 27 K HN 0.899 nan 8.250 nan 0.000 0.466 28 G N -0.812 108.031 108.800 0.072 0.000 2.322 28 G HA2 0.317 4.276 3.960 -0.001 0.000 0.295 28 G HA3 0.317 4.276 3.960 -0.001 0.000 0.295 28 G C 0.021 175.016 174.900 0.160 0.000 1.369 28 G CA 0.077 45.267 45.100 0.150 0.000 0.821 28 G HN 0.517 nan 8.290 nan 0.000 0.536 29 E N -1.418 118.856 120.200 0.124 0.000 2.033 29 E HA 0.079 4.429 4.350 -0.001 0.000 0.189 29 E C 0.727 177.398 176.600 0.118 0.000 0.979 29 E CA 1.035 57.487 56.400 0.086 0.000 0.802 29 E CB 0.319 30.038 29.700 0.031 0.000 0.763 29 E HN 0.374 nan 8.360 nan 0.000 0.449 30 C N 1.074 120.400 119.300 0.043 0.000 2.411 30 C HA 0.602 5.062 4.460 -0.001 0.000 0.330 30 C C -0.911 173.874 174.990 -0.342 0.000 1.224 30 C CA -0.953 57.987 59.018 -0.130 0.000 1.770 30 C CB 0.352 28.031 27.740 -0.103 0.000 2.297 30 C HN 0.272 nan 8.230 nan 0.000 0.507 31 L N 6.153 126.947 121.223 -0.716 0.000 2.322 31 L HA 0.783 5.123 4.340 -0.001 0.000 0.281 31 L C -0.797 175.853 176.870 -0.367 0.000 1.014 31 L CA 0.012 54.334 54.840 -0.864 0.000 0.815 31 L CB 1.792 42.948 42.059 -1.505 0.000 1.247 31 L HN 0.545 nan 8.230 nan 0.000 0.421 32 V N 4.534 124.328 119.914 -0.200 0.000 2.378 32 V HA 0.456 4.576 4.120 -0.001 0.000 0.288 32 V C -0.385 175.711 176.094 0.003 0.000 1.016 32 V CA -0.576 61.678 62.300 -0.075 0.000 0.840 32 V CB 1.363 33.151 31.823 -0.059 0.000 0.994 32 V HN 0.747 nan 8.190 nan 0.000 0.431 33 E N 6.058 126.283 120.200 0.040 0.000 2.121 33 E HA 0.300 4.650 4.350 -0.001 0.000 0.255 33 E C -1.978 174.659 176.600 0.061 0.000 0.906 33 E CA -1.728 54.737 56.400 0.107 0.000 0.745 33 E CB 2.126 31.936 29.700 0.183 0.000 1.155 33 E HN 0.446 nan 8.360 nan 0.000 0.424 34 P HA -0.109 nan 4.420 nan 0.000 0.220 34 P C -0.214 176.868 177.300 -0.364 0.000 1.148 34 P CA 1.064 64.041 63.100 -0.204 0.000 0.803 34 P CB 0.208 31.738 31.700 -0.283 0.000 0.782 35 F N -2.338 117.624 119.950 0.019 0.000 2.597 35 F HA 0.230 4.757 4.527 -0.001 0.000 0.336 35 F C 1.534 177.395 175.800 0.102 0.000 1.432 35 F CA -0.582 57.441 58.000 0.038 0.000 1.120 35 F CB -0.594 38.370 39.000 -0.060 0.000 1.253 35 F HN -0.340 nan 8.300 nan 0.000 0.546 36 V N 1.476 121.545 119.914 0.259 0.000 2.311 36 V HA -0.278 3.842 4.120 -0.001 0.000 0.259 36 V C 1.849 178.111 176.094 0.281 0.000 1.086 36 V CA 2.516 64.975 62.300 0.265 0.000 1.078 36 V CB -0.846 31.145 31.823 0.281 0.000 0.668 36 V HN 0.911 nan 8.190 nan 0.000 0.452 37 G N -1.113 107.855 108.800 0.279 0.000 2.574 37 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.286 37 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.286 37 G C 0.963 175.754 174.900 -0.182 0.000 1.212 37 G CA 0.868 46.084 45.100 0.194 0.000 0.979 37 G HN 1.676 nan 8.290 nan 0.000 0.557 38 A N -0.252 122.445 122.820 -0.204 0.000 2.167 38 A HA 0.511 4.831 4.320 -0.001 0.000 0.214 38 A C 2.739 180.345 177.584 0.036 0.000 1.151 38 A CA 2.117 54.017 52.037 -0.228 0.000 0.735 38 A CB -0.711 18.256 19.000 -0.055 0.000 0.802 38 A HN 2.962 nan 8.150 nan 0.000 0.467 39 G N -1.191 107.714 108.800 0.175 0.000 2.141 39 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.242 39 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.242 39 G C 1.028 176.062 174.900 0.223 0.000 0.982 39 G CA 0.882 46.160 45.100 0.296 0.000 0.662 39 G HN 0.663 nan 8.290 nan 0.000 0.527 40 S N -0.472 115.325 115.700 0.162 0.000 2.372 40 S HA -0.205 4.264 4.470 -0.001 0.000 0.227 40 S C 2.414 177.069 174.600 0.092 0.000 1.044 40 S CA 1.744 60.009 58.200 0.108 0.000 1.050 40 S CB -0.336 62.929 63.200 0.108 0.000 0.901 40 S HN 0.669 nan 8.310 nan 0.000 0.447 41 V N 1.583 121.576 119.914 0.133 0.000 2.358 41 V HA -0.118 4.002 4.120 -0.001 0.000 0.246 41 V C 1.979 178.177 176.094 0.173 0.000 1.047 41 V CA 1.758 64.115 62.300 0.095 0.000 1.035 41 V CB -0.902 30.931 31.823 0.017 0.000 0.658 41 V HN 0.512 nan 8.190 nan 0.000 0.452 42 F N 1.259 121.224 119.950 0.024 0.000 2.102 42 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 42 F C 1.941 177.628 175.800 -0.189 0.000 1.105 42 F CA 1.666 59.577 58.000 -0.150 0.000 1.239 42 F CB -0.647 38.164 39.000 -0.314 0.000 0.991 42 F HN 0.071 nan 8.300 nan 0.000 0.474 43 L N 0.271 121.200 121.223 -0.490 0.000 2.275 43 L HA -0.156 4.184 4.340 -0.001 0.000 0.215 43 L C 0.837 177.616 176.870 -0.151 0.000 1.119 43 L CA 0.975 55.544 54.840 -0.452 0.000 0.790 43 L CB -0.715 41.241 42.059 -0.172 0.000 0.919 43 L HN 0.189 nan 8.230 nan 0.000 0.443 44 N N 0.286 118.949 118.700 -0.061 0.000 2.458 44 N HA 0.133 4.873 4.740 -0.001 0.000 0.274 44 N C -0.240 175.302 175.510 0.053 0.000 1.242 44 N CA 0.209 53.258 53.050 -0.003 0.000 0.904 44 N CB 0.772 39.258 38.487 -0.001 0.000 1.206 44 N HN 0.302 nan 8.380 nan 0.000 0.510 45 T N -5.064 109.555 114.554 0.108 0.000 2.816 45 T HA 0.504 4.853 4.350 -0.001 0.000 0.299 45 T C -0.401 174.432 174.700 0.222 0.000 1.230 45 T CA -0.702 61.520 62.100 0.203 0.000 1.007 45 T CB 1.576 70.710 68.868 0.444 0.000 1.289 45 T HN -0.031 nan 8.240 nan 0.000 0.508 46 D N 0.456 120.922 120.400 0.110 0.000 3.010 46 D HA 0.554 5.194 4.640 -0.001 0.000 0.347 46 D C -0.362 175.937 176.300 -0.002 0.000 1.340 46 D CA -0.705 53.341 54.000 0.077 0.000 0.858 46 D CB -0.339 40.448 40.800 -0.021 0.000 1.111 46 D HN 0.458 nan 8.370 nan 0.000 0.482 47 F N 0.225 120.196 119.950 0.034 0.000 2.444 47 F HA 0.311 4.838 4.527 -0.000 0.000 0.331 47 F C 2.266 177.972 175.800 -0.157 0.000 1.167 47 F CA 0.133 58.008 58.000 -0.208 0.000 1.262 47 F CB 1.926 40.548 39.000 -0.631 0.000 1.196 47 F HN 0.184 nan 8.300 nan 0.000 0.583 48 S N 1.025 116.742 115.700 0.027 0.000 2.355 48 S HA 0.051 4.521 4.470 -0.001 0.000 0.222 48 S C 0.755 175.344 174.600 -0.019 0.000 1.031 48 S CA 1.023 59.224 58.200 0.003 0.000 0.993 48 S CB 0.075 63.268 63.200 -0.012 0.000 0.859 48 S HN 0.566 nan 8.310 nan 0.000 0.453 49 R N -1.555 118.877 120.500 -0.114 0.000 2.888 49 R HA 0.590 4.930 4.340 -0.001 0.000 0.264 49 R C -1.872 174.217 176.300 -0.353 0.000 1.045 49 R CA -0.695 55.313 56.100 -0.153 0.000 0.962 49 R CB 1.324 31.539 30.300 -0.142 0.000 1.210 49 R HN 0.243 nan 8.270 nan 0.000 0.479 50 Y N 0.367 120.530 120.300 -0.229 0.000 2.479 50 Y HA 0.446 4.996 4.550 -0.001 0.000 0.338 50 Y C -0.512 175.188 175.900 -0.333 0.000 1.055 50 Y CA -0.773 57.146 58.100 -0.301 0.000 1.023 50 Y CB 1.995 40.183 38.460 -0.454 0.000 1.287 50 Y HN 0.249 nan 8.280 nan 0.000 0.447 51 I N 5.557 126.081 120.570 -0.078 0.000 2.382 51 I HA 0.404 4.574 4.170 -0.001 0.000 0.285 51 I C -1.109 174.971 176.117 -0.062 0.000 1.007 51 I CA -0.593 60.707 61.300 -0.000 0.000 1.142 51 I CB 1.198 39.256 38.000 0.097 0.000 1.289 51 I HN 0.432 nan 8.210 nan 0.000 0.453 52 L N 6.031 127.153 121.223 -0.168 0.000 2.333 52 L HA 0.838 5.178 4.340 -0.001 0.000 0.280 52 L C -0.040 176.885 176.870 0.091 0.000 1.004 52 L CA -0.443 54.332 54.840 -0.109 0.000 0.820 52 L CB 1.937 43.792 42.059 -0.339 0.000 1.247 52 L HN 0.655 nan 8.230 nan 0.000 0.416 53 A N 2.317 125.212 122.820 0.125 0.000 2.479 53 A HA 0.877 5.197 4.320 -0.001 0.000 0.296 53 A C -1.534 176.116 177.584 0.110 0.000 1.121 53 A CA -0.418 51.704 52.037 0.142 0.000 0.743 53 A CB 2.216 21.261 19.000 0.075 0.000 1.323 53 A HN 0.723 nan 8.150 nan 0.000 0.415 54 D N -0.028 120.428 120.400 0.094 0.000 2.722 54 D HA 0.134 4.773 4.640 -0.001 0.000 0.231 54 D C -0.282 176.061 176.300 0.071 0.000 1.218 54 D CA -0.488 53.568 54.000 0.094 0.000 0.753 54 D CB 1.621 42.520 40.800 0.164 0.000 1.471 54 D HN 0.262 nan 8.370 nan 0.000 0.455 55 I N 2.233 122.850 120.570 0.079 0.000 2.676 55 I HA -0.026 4.144 4.170 -0.001 0.000 0.259 55 I C 0.818 176.980 176.117 0.074 0.000 1.194 55 I CA 0.571 61.913 61.300 0.069 0.000 1.473 55 I CB -0.280 37.781 38.000 0.101 0.000 1.096 55 I HN 0.292 nan 8.210 nan 0.000 0.443 56 N N 0.080 118.850 118.700 0.118 0.000 2.416 56 N HA -0.049 4.691 4.740 -0.001 0.000 0.265 56 N C 1.329 176.854 175.510 0.026 0.000 1.195 56 N CA 0.857 53.976 53.050 0.115 0.000 0.943 56 N CB 0.922 39.565 38.487 0.259 0.000 1.115 56 N HN 0.323 nan 8.380 nan 0.000 0.481 57 S N 2.915 118.607 115.700 -0.013 0.000 2.387 57 S HA -0.098 4.371 4.470 -0.001 0.000 0.226 57 S C 1.015 175.544 174.600 -0.119 0.000 1.026 57 S CA 0.802 58.971 58.200 -0.052 0.000 0.972 57 S CB 0.022 63.194 63.200 -0.047 0.000 0.814 57 S HN 0.503 nan 8.310 nan 0.000 0.477 58 D N 1.401 121.729 120.400 -0.120 0.000 2.144 58 D HA -0.021 4.618 4.640 -0.001 0.000 0.199 58 D C 1.833 177.761 176.300 -0.619 0.000 0.984 58 D CA 0.783 54.609 54.000 -0.290 0.000 0.834 58 D CB -0.462 40.249 40.800 -0.149 0.000 0.955 58 D HN 0.360 nan 8.370 nan 0.000 0.465 59 L N 0.685 121.611 121.223 -0.495 0.000 2.027 59 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 59 L C 1.986 178.375 176.870 -0.801 0.000 1.074 59 L CA 1.235 55.647 54.840 -0.713 0.000 0.745 59 L CB -0.333 41.462 42.059 -0.439 0.000 0.898 59 L HN -0.057 nan 8.230 nan 0.000 0.433 60 I N -1.173 119.153 120.570 -0.406 0.000 2.202 60 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 60 I C 2.707 178.675 176.117 -0.248 0.000 1.091 60 I CA 1.548 62.709 61.300 -0.231 0.000 1.368 60 I CB -1.747 36.237 38.000 -0.026 0.000 1.058 60 I HN 0.361 nan 8.210 nan 0.000 0.410 61 S N 1.320 116.881 115.700 -0.233 0.000 2.359 61 S HA -0.241 4.229 4.470 -0.001 0.000 0.222 61 S C 2.121 176.576 174.600 -0.242 0.000 1.038 61 S CA 1.891 59.980 58.200 -0.185 0.000 1.051 61 S CB -0.594 62.510 63.200 -0.161 0.000 0.944 61 S HN 0.340 nan 8.310 nan 0.000 0.433 62 L N 1.135 122.137 121.223 -0.368 0.000 1.951 62 L HA -0.153 4.187 4.340 -0.001 0.000 0.222 62 L C 2.168 178.860 176.870 -0.297 0.000 1.078 62 L CA 2.358 56.974 54.840 -0.374 0.000 0.778 62 L CB -1.509 40.277 42.059 -0.455 0.000 0.893 62 L HN 0.425 nan 8.230 nan 0.000 0.436 63 Y N 0.517 120.560 120.300 -0.428 0.000 2.102 63 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 63 Y C 2.748 178.278 175.900 -0.616 0.000 1.178 63 Y CA 1.516 59.244 58.100 -0.620 0.000 1.146 63 Y CB -1.520 36.281 38.460 -1.098 0.000 0.968 63 Y HN 0.421 nan 8.280 nan 0.000 0.504 64 N N 0.166 118.691 118.700 -0.293 0.000 2.149 64 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 64 N C 2.045 177.521 175.510 -0.057 0.000 1.019 64 N CA 1.332 54.321 53.050 -0.101 0.000 0.857 64 N CB -0.481 37.993 38.487 -0.021 0.000 0.997 64 N HN 0.357 nan 8.380 nan 0.000 0.426 65 I N 0.436 120.944 120.570 -0.103 0.000 2.163 65 I HA -0.211 3.959 4.170 -0.001 0.000 0.240 65 I C 2.078 178.123 176.117 -0.120 0.000 1.081 65 I CA 0.758 62.017 61.300 -0.068 0.000 1.353 65 I CB -0.307 37.638 38.000 -0.091 0.000 1.054 65 I HN -0.105 nan 8.210 nan 0.000 0.407 66 V N 1.233 120.977 119.914 -0.283 0.000 2.453 66 V HA -0.344 3.776 4.120 -0.001 0.000 0.252 66 V C 2.513 178.583 176.094 -0.039 0.000 1.068 66 V CA 2.007 64.139 62.300 -0.280 0.000 1.070 66 V CB -0.775 30.844 31.823 -0.340 0.000 0.664 66 V HN 0.444 nan 8.190 nan 0.000 0.461 67 K N -0.812 119.602 120.400 0.024 0.000 2.031 67 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 67 K C 2.125 178.783 176.600 0.095 0.000 1.049 67 K CA 1.325 57.679 56.287 0.111 0.000 0.939 67 K CB -0.043 32.575 32.500 0.196 0.000 0.717 67 K HN 0.265 nan 8.250 nan 0.000 0.438 68 M N 0.372 120.018 119.600 0.077 0.000 2.287 68 M HA 0.019 4.499 4.480 -0.001 0.000 0.266 68 M C 0.747 177.092 176.300 0.075 0.000 1.079 68 M CA 1.266 56.612 55.300 0.077 0.000 1.146 68 M CB -0.284 32.358 32.600 0.069 0.000 1.374 68 M HN 0.009 nan 8.290 nan 0.000 0.435 69 R N -0.209 120.343 120.500 0.087 0.000 2.903 69 R HA 0.279 4.619 4.340 -0.001 0.000 0.363 69 R C 1.054 177.448 176.300 0.156 0.000 1.161 69 R CA -0.099 56.070 56.100 0.116 0.000 1.109 69 R CB -0.173 30.209 30.300 0.137 0.000 1.399 69 R HN 0.133 nan 8.270 nan 0.000 0.587 70 T N 0.361 114.986 114.554 0.119 0.000 2.597 70 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 70 T C 1.192 175.984 174.700 0.153 0.000 1.053 70 T CA 1.808 63.972 62.100 0.107 0.000 1.165 70 T CB -0.070 68.878 68.868 0.134 0.000 0.863 70 T HN 0.299 nan 8.240 nan 0.000 0.427 71 D N 0.543 121.061 120.400 0.196 0.000 2.078 71 D HA -0.087 4.553 4.640 -0.001 0.000 0.193 71 D C 2.192 178.594 176.300 0.170 0.000 0.990 71 D CA 1.296 55.420 54.000 0.207 0.000 0.827 71 D CB -0.578 40.327 40.800 0.176 0.000 0.975 71 D HN 0.598 nan 8.370 nan 0.000 0.451 72 E N -0.605 119.688 120.200 0.156 0.000 2.086 72 E HA -0.285 4.065 4.350 -0.001 0.000 0.200 72 E C 2.158 178.934 176.600 0.293 0.000 1.012 72 E CA 1.112 57.603 56.400 0.152 0.000 0.812 72 E CB -0.274 29.462 29.700 0.060 0.000 0.743 72 E HN 0.343 nan 8.360 nan 0.000 0.453 73 Y N 0.940 121.393 120.300 0.255 0.000 2.070 73 Y HA -0.240 4.309 4.550 -0.001 0.000 0.279 73 Y C 2.270 178.213 175.900 0.071 0.000 1.134 73 Y CA 1.897 60.125 58.100 0.214 0.000 1.113 73 Y CB -0.664 37.835 38.460 0.064 0.000 0.981 73 Y HN -0.070 nan 8.280 nan 0.000 0.487 74 V N 1.116 121.044 119.914 0.022 0.000 2.428 74 V HA -0.416 3.703 4.120 -0.001 0.000 0.255 74 V C 2.375 178.447 176.094 -0.037 0.000 1.080 74 V CA 2.400 64.671 62.300 -0.049 0.000 1.083 74 V CB -0.965 30.814 31.823 -0.074 0.000 0.665 74 V HN 0.582 nan 8.190 nan 0.000 0.461 75 Q N -0.212 119.580 119.800 -0.014 0.000 1.994 75 Q HA -0.134 4.206 4.340 -0.001 0.000 0.198 75 Q C 2.334 178.275 176.000 -0.098 0.000 0.976 75 Q CA 1.665 57.450 55.803 -0.030 0.000 0.828 75 Q CB -0.326 28.424 28.738 0.021 0.000 0.894 75 Q HN 0.584 nan 8.270 nan 0.000 0.432 76 A N 0.799 123.575 122.820 -0.073 0.000 1.940 76 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 76 A C 2.229 179.667 177.584 -0.243 0.000 1.176 76 A CA 1.815 53.792 52.037 -0.101 0.000 0.631 76 A CB -0.968 18.056 19.000 0.039 0.000 0.814 76 A HN 0.578 nan 8.150 nan 0.000 0.446 77 A N -0.401 122.179 122.820 -0.400 0.000 1.855 77 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 77 A C 2.246 179.681 177.584 -0.248 0.000 1.191 77 A CA 1.602 53.442 52.037 -0.329 0.000 0.613 77 A CB -0.560 18.163 19.000 -0.462 0.000 0.829 77 A HN 0.532 nan 8.150 nan 0.000 0.442 78 R N 0.034 120.223 120.500 -0.519 0.000 2.117 78 R HA -0.238 4.102 4.340 -0.001 0.000 0.243 78 R C 2.149 178.194 176.300 -0.425 0.000 1.143 78 R CA 1.996 57.501 56.100 -0.991 0.000 0.968 78 R CB -0.343 29.560 30.300 -0.661 0.000 0.863 78 R HN 0.748 nan 8.270 nan 0.000 0.444 79 E N 0.109 120.174 120.200 -0.225 0.000 2.209 79 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 79 E C 1.282 177.849 176.600 -0.055 0.000 0.993 79 E CA 1.055 57.385 56.400 -0.116 0.000 0.819 79 E CB 0.054 29.694 29.700 -0.100 0.000 0.745 79 E HN 0.288 nan 8.360 nan 0.000 0.477 80 L N -0.138 121.076 121.223 -0.015 0.000 2.558 80 L HA 0.066 4.406 4.340 -0.001 0.000 0.225 80 L C 0.491 177.400 176.870 0.064 0.000 1.128 80 L CA 0.659 55.490 54.840 -0.013 0.000 0.868 80 L CB 0.093 42.069 42.059 -0.139 0.000 1.006 80 L HN 0.110 nan 8.230 nan 0.000 0.454 81 F N -0.564 119.362 119.950 -0.041 0.000 2.916 81 F HA 0.251 4.778 4.527 -0.000 0.000 0.294 81 F C 0.710 176.573 175.800 0.104 0.000 1.189 81 F CA -0.937 57.144 58.000 0.135 0.000 1.369 81 F CB -0.462 38.585 39.000 0.079 0.000 0.961 81 F HN -0.171 nan 8.300 nan 0.000 0.508 82 V N -2.271 117.746 119.914 0.172 0.000 3.234 82 V HA 0.481 4.601 4.120 -0.001 0.000 0.317 82 V C -1.873 174.308 176.094 0.144 0.000 1.081 82 V CA -1.744 60.630 62.300 0.123 0.000 1.037 82 V CB 0.924 32.782 31.823 0.058 0.000 1.148 82 V HN -0.097 nan 8.190 nan 0.000 0.453 83 P HA 0.054 nan 4.420 nan 0.000 0.225 83 P C 1.020 178.370 177.300 0.082 0.000 1.156 83 P CA 0.819 63.988 63.100 0.114 0.000 0.787 83 P CB 0.152 31.903 31.700 0.085 0.000 0.802 84 E N -1.100 119.129 120.200 0.047 0.000 2.409 84 E HA -0.075 4.275 4.350 -0.001 0.000 0.198 84 E C 1.380 177.955 176.600 -0.041 0.000 1.024 84 E CA 1.275 57.680 56.400 0.007 0.000 0.861 84 E CB -0.949 28.750 29.700 -0.000 0.000 0.788 84 E HN 0.340 nan 8.360 nan 0.000 0.521 85 T N -2.966 111.568 114.554 -0.033 0.000 3.132 85 T HA 0.149 4.498 4.350 -0.001 0.000 0.274 85 T C 0.419 175.129 174.700 0.016 0.000 1.011 85 T CA -0.536 61.465 62.100 -0.164 0.000 0.899 85 T CB -0.204 68.499 68.868 -0.275 0.000 1.089 85 T HN -0.135 nan 8.240 nan 0.000 0.543 86 N N 2.277 121.090 118.700 0.189 0.000 3.301 86 N HA 0.390 5.130 4.740 -0.001 0.000 0.289 86 N C -0.859 174.822 175.510 0.285 0.000 1.343 86 N CA -0.537 52.768 53.050 0.425 0.000 1.136 86 N CB -0.416 38.337 38.487 0.443 0.000 1.402 86 N HN 0.656 nan 8.380 nan 0.000 0.516 87 C N -0.875 118.490 119.300 0.109 0.000 3.181 87 C HA 0.732 5.192 4.460 -0.001 0.000 0.362 87 C C 1.760 176.321 174.990 -0.714 0.000 1.125 87 C CA -0.770 58.149 59.018 -0.165 0.000 1.265 87 C CB 0.724 28.407 27.740 -0.095 0.000 1.632 87 C HN 0.344 nan 8.230 nan 0.000 0.525 88 A N 0.636 122.686 122.820 -1.282 0.000 1.915 88 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 88 A C 2.032 179.380 177.584 -0.393 0.000 1.198 88 A CA 2.832 54.124 52.037 -1.242 0.000 0.647 88 A CB -0.866 17.816 19.000 -0.530 0.000 0.825 88 A HN 1.244 nan 8.150 nan 0.000 0.456 89 E N -0.214 119.853 120.200 -0.221 0.000 2.113 89 E HA -0.205 4.144 4.350 -0.001 0.000 0.210 89 E C 1.774 178.299 176.600 -0.125 0.000 1.040 89 E CA 2.257 58.600 56.400 -0.095 0.000 0.847 89 E CB -0.552 29.089 29.700 -0.099 0.000 0.755 89 E HN 0.315 nan 8.360 nan 0.000 0.459 90 V N -0.273 119.493 119.914 -0.247 0.000 2.407 90 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 90 V C 2.043 177.885 176.094 -0.421 0.000 1.041 90 V CA 1.682 63.731 62.300 -0.419 0.000 1.040 90 V CB -0.783 30.683 31.823 -0.595 0.000 0.671 90 V HN 0.390 nan 8.190 nan 0.000 0.455 91 Y N 0.612 120.686 120.300 -0.377 0.000 2.102 91 Y HA -0.350 4.200 4.550 -0.001 0.000 0.280 91 Y C 2.284 178.084 175.900 -0.167 0.000 1.178 91 Y CA 2.095 60.080 58.100 -0.191 0.000 1.146 91 Y CB -0.474 37.800 38.460 -0.310 0.000 0.968 91 Y HN 0.342 nan 8.280 nan 0.000 0.504 92 Y N -0.243 120.104 120.300 0.077 0.000 2.509 92 Y HA -0.162 4.388 4.550 -0.000 0.000 0.293 92 Y C 2.695 178.603 175.900 0.012 0.000 1.133 92 Y CA 1.137 59.274 58.100 0.060 0.000 1.283 92 Y CB -0.230 38.286 38.460 0.094 0.000 1.001 92 Y HN 0.289 nan 8.280 nan 0.000 0.555 93 Q N -0.043 119.798 119.800 0.069 0.000 2.089 93 Q HA -0.116 4.224 4.340 -0.001 0.000 0.195 93 Q C 1.878 177.996 176.000 0.197 0.000 0.963 93 Q CA 1.116 56.969 55.803 0.084 0.000 0.834 93 Q CB -0.266 28.463 28.738 -0.015 0.000 0.906 93 Q HN 0.539 nan 8.270 nan 0.000 0.452 94 F N 0.296 120.188 119.950 -0.097 0.000 2.186 94 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 94 F C 2.729 178.499 175.800 -0.050 0.000 1.090 94 F CA 0.587 58.508 58.000 -0.131 0.000 1.307 94 F CB -0.024 38.799 39.000 -0.295 0.000 1.019 94 F HN 0.149 nan 8.300 nan 0.000 0.489 95 R N 0.997 121.551 120.500 0.090 0.000 2.081 95 R HA -0.220 4.120 4.340 -0.001 0.000 0.235 95 R C 2.126 178.582 176.300 0.259 0.000 1.131 95 R CA 1.912 58.072 56.100 0.102 0.000 0.960 95 R CB -0.319 29.999 30.300 0.028 0.000 0.856 95 R HN 0.315 nan 8.270 nan 0.000 0.436 96 E N 0.337 120.665 120.200 0.214 0.000 2.072 96 E HA -0.240 4.110 4.350 -0.001 0.000 0.191 96 E C 1.824 178.525 176.600 0.168 0.000 0.985 96 E CA 1.340 57.855 56.400 0.192 0.000 0.801 96 E CB -0.037 29.754 29.700 0.151 0.000 0.750 96 E HN 0.398 nan 8.360 nan 0.000 0.452 97 E N -0.432 119.866 120.200 0.162 0.000 2.110 97 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 97 E C 1.824 178.495 176.600 0.119 0.000 0.988 97 E CA 1.156 57.623 56.400 0.110 0.000 0.804 97 E CB -0.212 29.533 29.700 0.076 0.000 0.745 97 E HN 0.398 nan 8.360 nan 0.000 0.458 98 F N 1.853 121.820 119.950 0.028 0.000 2.084 98 F HA -0.150 4.376 4.527 -0.001 0.000 0.296 98 F C 1.960 177.808 175.800 0.080 0.000 1.111 98 F CA 1.454 59.474 58.000 0.034 0.000 1.224 98 F CB -0.304 38.709 39.000 0.023 0.000 0.991 98 F HN -0.029 nan 8.300 nan 0.000 0.471 99 N N 0.819 119.609 118.700 0.151 0.000 2.348 99 N HA -0.162 4.577 4.740 -0.001 0.000 0.185 99 N C 1.446 176.926 175.510 -0.051 0.000 1.019 99 N CA 1.306 54.379 53.050 0.039 0.000 0.880 99 N CB -0.269 38.362 38.487 0.240 0.000 0.965 99 N HN 0.488 nan 8.380 nan 0.000 0.437 100 K N -0.053 120.334 120.400 -0.022 0.000 2.352 100 K HA 0.114 4.434 4.320 -0.001 0.000 0.194 100 K C 0.684 177.249 176.600 -0.060 0.000 1.038 100 K CA -0.158 56.115 56.287 -0.023 0.000 1.023 100 K CB 0.382 32.891 32.500 0.016 0.000 0.840 100 K HN -0.083 nan 8.250 nan 0.000 0.519 101 S N 0.923 116.561 115.700 -0.103 0.000 2.572 101 S HA 0.001 4.470 4.470 -0.001 0.000 0.279 101 S C 0.700 175.231 174.600 -0.115 0.000 1.341 101 S CA -0.045 58.096 58.200 -0.098 0.000 1.043 101 S CB 0.635 63.776 63.200 -0.099 0.000 0.887 101 S HN 0.121 nan 8.310 nan 0.000 0.516 102 Q N 1.746 121.507 119.800 -0.065 0.000 2.164 102 Q HA 0.198 4.538 4.340 -0.001 0.000 0.226 102 Q C -0.824 175.157 176.000 -0.031 0.000 0.813 102 Q CA -0.104 55.666 55.803 -0.054 0.000 0.978 102 Q CB 0.387 29.104 28.738 -0.035 0.000 1.149 102 Q HN 0.764 nan 8.270 nan 0.000 0.489 103 D N 1.238 121.629 120.400 -0.016 0.000 2.317 103 D HA 0.193 4.833 4.640 -0.001 0.000 0.234 103 D C -1.815 174.509 176.300 0.040 0.000 1.112 103 D CA -1.962 52.054 54.000 0.026 0.000 0.840 103 D CB 1.890 42.722 40.800 0.053 0.000 1.078 103 D HN -0.207 nan 8.370 nan 0.000 0.486 104 P HA -0.124 nan 4.420 nan 0.000 0.216 104 P C 1.106 178.465 177.300 0.097 0.000 1.153 104 P CA 0.770 63.899 63.100 0.049 0.000 0.858 104 P CB 0.014 31.742 31.700 0.048 0.000 0.789 105 F N 0.538 120.502 119.950 0.023 0.000 2.113 105 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 105 F C 2.442 178.295 175.800 0.089 0.000 1.103 105 F CA 1.308 59.345 58.000 0.062 0.000 1.248 105 F CB -0.373 38.657 39.000 0.050 0.000 0.999 105 F HN -0.336 nan 8.300 nan 0.000 0.475 106 R N 0.788 121.351 120.500 0.104 0.000 2.096 106 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 106 R C 2.274 178.575 176.300 0.001 0.000 1.127 106 R CA 1.606 57.709 56.100 0.005 0.000 0.968 106 R CB -0.544 29.787 30.300 0.052 0.000 0.861 106 R HN 0.245 nan 8.270 nan 0.000 0.440 107 R N -0.671 119.867 120.500 0.064 0.000 2.115 107 R HA 0.051 4.390 4.340 -0.001 0.000 0.230 107 R C 2.097 178.555 176.300 0.263 0.000 1.111 107 R CA 1.142 57.379 56.100 0.229 0.000 0.976 107 R CB -0.235 30.115 30.300 0.083 0.000 0.870 107 R HN 0.284 nan 8.270 nan 0.000 0.445 108 A N 0.367 123.228 122.820 0.069 0.000 1.968 108 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 108 A C 2.206 179.931 177.584 0.234 0.000 1.169 108 A CA 0.970 53.047 52.037 0.068 0.000 0.638 108 A CB -0.178 18.767 19.000 -0.092 0.000 0.812 108 A HN 0.090 nan 8.150 nan 0.000 0.446 109 V N 0.078 120.012 119.914 0.034 0.000 2.283 109 V HA -0.205 3.915 4.120 -0.001 0.000 0.243 109 V C 2.534 178.651 176.094 0.038 0.000 1.039 109 V CA 1.806 64.065 62.300 -0.068 0.000 1.016 109 V CB -0.786 30.845 31.823 -0.320 0.000 0.650 109 V HN 0.562 nan 8.190 nan 0.000 0.449 110 L N -1.023 120.206 121.223 0.009 0.000 2.079 110 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 110 L C 2.407 179.273 176.870 -0.006 0.000 1.081 110 L CA 1.792 56.626 54.840 -0.011 0.000 0.752 110 L CB -0.670 41.404 42.059 0.025 0.000 0.896 110 L HN 0.349 nan 8.230 nan 0.000 0.433 111 F N 0.623 120.485 119.950 -0.146 0.000 2.120 111 F HA -0.301 4.226 4.527 -0.001 0.000 0.300 111 F C 2.234 177.984 175.800 -0.082 0.000 1.095 111 F CA 1.759 59.586 58.000 -0.288 0.000 1.249 111 F CB -0.141 38.789 39.000 -0.115 0.000 0.995 111 F HN -0.046 nan 8.300 nan 0.000 0.480 112 L N -0.543 120.800 121.223 0.200 0.000 2.056 112 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 112 L C 2.248 179.296 176.870 0.298 0.000 1.078 112 L CA 1.867 56.864 54.840 0.261 0.000 0.749 112 L CB -1.338 40.987 42.059 0.444 0.000 0.901 112 L HN 0.356 nan 8.230 nan 0.000 0.433 113 Y N -0.321 120.086 120.300 0.177 0.000 2.181 113 Y HA -0.239 4.311 4.550 -0.001 0.000 0.288 113 Y C 2.110 178.035 175.900 0.041 0.000 1.146 113 Y CA 1.989 60.123 58.100 0.057 0.000 1.164 113 Y CB -0.335 38.060 38.460 -0.110 0.000 0.982 113 Y HN 0.187 nan 8.280 nan 0.000 0.515 114 L N 0.502 121.628 121.223 -0.162 0.000 2.093 114 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 114 L C 2.550 179.332 176.870 -0.145 0.000 1.085 114 L CA 1.739 56.423 54.840 -0.259 0.000 0.755 114 L CB -0.756 40.916 42.059 -0.646 0.000 0.904 114 L HN 0.423 nan 8.230 nan 0.000 0.435 115 N N -0.046 118.508 118.700 -0.244 0.000 2.166 115 N HA -0.184 4.556 4.740 -0.001 0.000 0.186 115 N C 2.014 177.548 175.510 0.040 0.000 1.019 115 N CA 0.891 53.868 53.050 -0.121 0.000 0.856 115 N CB 0.220 38.608 38.487 -0.164 0.000 0.993 115 N HN 0.232 nan 8.380 nan 0.000 0.426 116 R N -0.475 120.091 120.500 0.109 0.000 2.112 116 R HA -0.017 4.323 4.340 -0.001 0.000 0.216 116 R C 1.093 177.407 176.300 0.022 0.000 1.080 116 R CA 0.732 56.913 56.100 0.134 0.000 0.996 116 R CB -0.501 30.041 30.300 0.402 0.000 0.902 116 R HN 0.400 nan 8.270 nan 0.000 0.449 117 Y N 0.041 120.206 120.300 -0.226 0.000 2.482 117 Y HA 0.281 4.830 4.550 -0.001 0.000 0.270 117 Y C 1.485 177.248 175.900 -0.230 0.000 1.152 117 Y CA -0.154 57.807 58.100 -0.231 0.000 1.292 117 Y CB -0.055 38.110 38.460 -0.491 0.000 1.070 117 Y HN -0.029 nan 8.280 nan 0.000 0.528 118 G N -1.358 107.504 108.800 0.104 0.000 2.507 118 G HA2 0.084 4.044 3.960 -0.001 0.000 0.271 118 G HA3 0.084 4.044 3.960 -0.001 0.000 0.271 118 G C -1.193 173.693 174.900 -0.024 0.000 1.189 118 G CA -0.529 44.586 45.100 0.024 0.000 0.859 118 G HN 0.205 nan 8.290 nan 0.000 0.542 119 Y N 0.886 121.047 120.300 -0.232 0.000 2.815 119 Y HA -0.115 4.435 4.550 -0.000 0.000 0.346 119 Y C 1.394 177.264 175.900 -0.049 0.000 1.267 119 Y CA 1.203 59.171 58.100 -0.220 0.000 1.604 119 Y CB -0.642 37.707 38.460 -0.184 0.000 1.218 119 Y HN 0.855 nan 8.280 nan 0.000 0.527 120 N N 3.355 121.849 118.700 -0.343 0.000 2.693 120 N HA -0.242 4.498 4.740 -0.001 0.000 0.249 120 N C 0.762 176.252 175.510 -0.033 0.000 1.119 120 N CA 0.326 53.254 53.050 -0.203 0.000 0.717 120 N CB -1.115 37.128 38.487 -0.406 0.000 1.071 120 N HN 1.161 nan 8.380 nan 0.000 0.555 121 G N -0.129 108.705 108.800 0.058 0.000 2.361 121 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.294 121 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.294 121 G C 0.251 175.179 174.900 0.047 0.000 1.004 121 G CA 0.772 45.911 45.100 0.064 0.000 0.870 121 G HN 0.475 nan 8.290 nan 0.000 0.510 122 L N -1.531 119.716 121.223 0.040 0.000 2.453 122 L HA 0.480 4.819 4.340 -0.001 0.000 0.261 122 L C 0.986 177.859 176.870 0.006 0.000 1.179 122 L CA -0.628 54.195 54.840 -0.027 0.000 0.813 122 L CB 1.537 43.584 42.059 -0.019 0.000 1.110 122 L HN 0.266 nan 8.230 nan 0.000 0.466 123 C N 3.171 122.404 119.300 -0.112 0.000 2.814 123 C HA 0.501 4.961 4.460 -0.001 0.000 0.269 123 C C -0.145 174.741 174.990 -0.172 0.000 1.090 123 C CA -0.499 58.538 59.018 0.032 0.000 1.492 123 C CB -0.818 26.937 27.740 0.024 0.000 1.825 123 C HN 0.802 nan 8.230 nan 0.000 0.442 124 R N 3.275 123.473 120.500 -0.504 0.000 2.795 124 R HA 0.685 5.025 4.340 -0.001 0.000 0.275 124 R C -1.718 174.195 176.300 -0.644 0.000 0.981 124 R CA -0.488 55.372 56.100 -0.400 0.000 0.917 124 R CB 2.146 32.301 30.300 -0.240 0.000 1.202 124 R HN 0.570 nan 8.270 nan 0.000 0.469 125 Y N 0.170 120.459 120.300 -0.018 0.000 2.570 125 Y HA 0.299 4.848 4.550 -0.001 0.000 0.345 125 Y C 0.368 176.284 175.900 0.027 0.000 1.014 125 Y CA -1.258 56.866 58.100 0.040 0.000 1.063 125 Y CB 1.219 39.764 38.460 0.142 0.000 1.272 125 Y HN 0.677 nan 8.280 nan 0.000 0.477 126 N N -0.157 118.659 118.700 0.193 0.000 2.495 126 N HA 0.242 4.981 4.740 -0.001 0.000 0.294 126 N C 0.256 175.843 175.510 0.128 0.000 1.276 126 N CA -0.561 52.561 53.050 0.120 0.000 0.973 126 N CB 0.315 38.852 38.487 0.085 0.000 1.143 126 N HN 0.670 nan 8.380 nan 0.000 0.589 127 L N -1.168 120.108 121.223 0.087 0.000 2.275 127 L HA 0.054 4.394 4.340 -0.001 0.000 0.215 127 L C 2.124 179.038 176.870 0.072 0.000 1.119 127 L CA 0.911 55.795 54.840 0.073 0.000 0.790 127 L CB -0.286 41.805 42.059 0.053 0.000 0.919 127 L HN 0.452 nan 8.230 nan 0.000 0.443 128 R N -0.214 120.337 120.500 0.084 0.000 2.299 128 R HA 0.075 4.415 4.340 -0.001 0.000 0.197 128 R C 1.443 177.800 176.300 0.095 0.000 0.971 128 R CA 0.654 56.801 56.100 0.079 0.000 1.030 128 R CB 0.120 30.467 30.300 0.078 0.000 0.932 128 R HN 0.449 nan 8.270 nan 0.000 0.477 129 G N 1.336 110.214 108.800 0.130 0.000 2.175 129 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.244 129 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.244 129 G C -0.239 174.833 174.900 0.285 0.000 0.982 129 G CA -0.137 45.048 45.100 0.142 0.000 0.641 129 G HN 0.388 nan 8.290 nan 0.000 0.527 130 E N -0.327 120.054 120.200 0.302 0.000 2.331 130 E HA 0.500 4.849 4.350 -0.001 0.000 0.272 130 E C -0.104 176.790 176.600 0.491 0.000 1.036 130 E CA -0.975 55.657 56.400 0.386 0.000 0.864 130 E CB 0.938 30.792 29.700 0.257 0.000 1.035 130 E HN 0.210 nan 8.360 nan 0.000 0.408 131 F N 3.928 124.134 119.950 0.427 0.000 2.571 131 F HA 0.013 4.539 4.527 -0.000 0.000 0.384 131 F C 0.573 176.435 175.800 0.103 0.000 1.058 131 F CA -0.129 57.941 58.000 0.118 0.000 1.200 131 F CB 0.237 39.333 39.000 0.161 0.000 1.077 131 F HN 0.397 nan 8.300 nan 0.000 0.558 132 N N 4.455 122.901 118.700 -0.423 0.000 2.497 132 N HA 0.147 4.887 4.740 -0.001 0.000 0.284 132 N C -1.423 173.925 175.510 -0.271 0.000 1.459 132 N CA -0.346 52.589 53.050 -0.191 0.000 0.899 132 N CB -0.060 38.388 38.487 -0.065 0.000 1.316 132 N HN 0.182 nan 8.380 nan 0.000 0.500 133 V N 1.718 121.317 119.914 -0.526 0.000 2.649 133 V HA 0.462 4.581 4.120 -0.001 0.000 0.292 133 V C -1.711 174.474 176.094 0.152 0.000 1.055 133 V CA -1.198 60.961 62.300 -0.235 0.000 1.023 133 V CB 1.356 33.000 31.823 -0.298 0.000 0.992 133 V HN 0.321 nan 8.190 nan 0.000 0.480 134 P HA 0.258 nan 4.420 nan 0.000 0.281 134 P C -0.678 176.556 177.300 -0.110 0.000 1.281 134 P CA -0.716 62.496 63.100 0.187 0.000 0.811 134 P CB 0.806 32.527 31.700 0.036 0.000 1.154 135 F N 0.717 120.337 119.950 -0.549 0.000 2.578 135 F HA 0.275 4.801 4.527 -0.001 0.000 0.376 135 F C 1.512 177.026 175.800 -0.477 0.000 1.085 135 F CA 0.697 58.098 58.000 -0.998 0.000 1.260 135 F CB 0.187 38.769 39.000 -0.696 0.000 1.095 135 F HN 0.415 nan 8.300 nan 0.000 0.573 136 G N 4.402 112.543 108.800 -1.099 0.000 2.880 136 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.209 136 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.209 136 G C 0.562 174.640 174.900 -1.369 0.000 1.157 136 G CA -0.146 44.309 45.100 -1.074 0.000 0.779 136 G HN 0.801 nan 8.290 nan 0.000 0.539 137 R N -1.174 118.325 120.500 -1.668 0.000 3.416 137 R HA -0.194 4.146 4.340 -0.001 0.000 0.263 137 R C -0.833 175.074 176.300 -0.655 0.000 1.053 137 R CA 0.301 55.835 56.100 -0.944 0.000 0.705 137 R CB -2.638 27.433 30.300 -0.380 0.000 1.124 137 R HN 0.542 nan 8.270 nan 0.000 0.444 138 Y N 0.788 120.764 120.300 -0.540 0.000 2.359 138 Y HA 0.005 4.555 4.550 -0.000 0.000 0.330 138 Y C 1.697 177.460 175.900 -0.229 0.000 1.143 138 Y CA -0.740 57.152 58.100 -0.345 0.000 1.318 138 Y CB 0.828 39.051 38.460 -0.394 0.000 1.234 138 Y HN -0.019 nan 8.280 nan 0.000 0.522 139 K N 1.661 122.089 120.400 0.047 0.000 1.991 139 K HA -0.147 4.173 4.320 -0.001 0.000 0.212 139 K C 0.151 176.761 176.600 0.017 0.000 1.049 139 K CA 1.389 57.691 56.287 0.025 0.000 0.932 139 K CB 0.021 32.537 32.500 0.027 0.000 0.717 139 K HN 0.353 nan 8.250 nan 0.000 0.441 140 K N 0.995 121.396 120.400 0.001 0.000 2.701 140 K HA 0.267 4.586 4.320 -0.001 0.000 0.212 140 K C -2.769 173.824 176.600 -0.011 0.000 1.035 140 K CA -1.750 54.544 56.287 0.013 0.000 1.048 140 K CB 1.009 33.539 32.500 0.051 0.000 1.234 140 K HN -0.108 nan 8.250 nan 0.000 0.540 141 P HA -0.070 nan 4.420 nan 0.000 0.268 141 P C -1.396 176.039 177.300 0.225 0.000 1.205 141 P CA -0.097 62.936 63.100 -0.110 0.000 0.771 141 P CB 0.188 31.523 31.700 -0.607 0.000 0.858 142 Y N 3.876 124.249 120.300 0.123 0.000 2.350 142 Y HA 0.376 4.926 4.550 -0.001 0.000 0.340 142 Y C -0.849 175.192 175.900 0.236 0.000 1.006 142 Y CA -1.357 56.839 58.100 0.160 0.000 1.166 142 Y CB 0.142 38.626 38.460 0.040 0.000 1.168 142 Y HN 0.233 nan 8.280 nan 0.000 0.502 143 F N 10.456 130.116 119.950 -0.483 0.000 2.413 143 F HA 0.423 4.950 4.527 -0.001 0.000 0.359 143 F C -2.003 173.137 175.800 -1.099 0.000 1.122 143 F CA -3.403 54.065 58.000 -0.887 0.000 1.160 143 F CB 0.776 39.296 39.000 -0.799 0.000 1.146 143 F HN 0.438 nan 8.300 nan 0.000 0.514 144 P HA -0.028 nan 4.420 nan 0.000 0.231 144 P C 0.307 177.066 177.300 -0.902 0.000 1.756 144 P CA 0.384 62.896 63.100 -0.980 0.000 0.990 144 P CB 0.195 31.656 31.700 -0.398 0.000 1.973 145 E N 1.918 121.612 120.200 -0.844 0.000 2.072 145 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 145 E C 1.916 178.449 176.600 -0.110 0.000 0.982 145 E CA 0.989 57.107 56.400 -0.470 0.000 0.803 145 E CB -0.181 29.500 29.700 -0.033 0.000 0.755 145 E HN 0.317 nan 8.360 nan 0.000 0.453 146 A N 1.080 123.904 122.820 0.007 0.000 1.883 146 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 146 A C 1.928 179.592 177.584 0.133 0.000 1.186 146 A CA 1.891 54.007 52.037 0.133 0.000 0.624 146 A CB -0.561 18.518 19.000 0.131 0.000 0.822 146 A HN 0.247 nan 8.150 nan 0.000 0.444 147 E N -0.009 120.234 120.200 0.072 0.000 2.150 147 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 147 E C 1.877 178.558 176.600 0.134 0.000 0.985 147 E CA 0.706 57.187 56.400 0.135 0.000 0.814 147 E CB -0.322 29.474 29.700 0.160 0.000 0.752 147 E HN 0.616 nan 8.360 nan 0.000 0.466 148 L N -0.452 120.683 121.223 -0.147 0.000 1.989 148 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 148 L C 2.088 178.852 176.870 -0.176 0.000 1.071 148 L CA 1.533 56.114 54.840 -0.431 0.000 0.749 148 L CB -0.400 41.245 42.059 -0.689 0.000 0.890 148 L HN 0.249 nan 8.230 nan 0.000 0.431 149 Y N -1.478 118.817 120.300 -0.008 0.000 2.128 149 Y HA -0.349 4.201 4.550 -0.000 0.000 0.284 149 Y C 2.889 178.833 175.900 0.075 0.000 1.154 149 Y CA 1.761 59.882 58.100 0.036 0.000 1.149 149 Y CB -0.457 38.021 38.460 0.030 0.000 0.976 149 Y HN 0.274 nan 8.280 nan 0.000 0.505 150 H N -0.336 118.844 119.070 0.184 0.000 2.319 150 H HA -0.264 4.292 4.556 -0.001 0.000 0.297 150 H C 2.173 177.538 175.328 0.062 0.000 1.097 150 H CA 2.106 58.210 56.048 0.094 0.000 1.285 150 H CB -0.692 29.109 29.762 0.064 0.000 1.368 150 H HN 0.424 nan 8.280 nan 0.000 0.495 151 F N 1.096 121.123 119.950 0.128 0.000 2.075 151 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 151 F C 2.821 178.640 175.800 0.031 0.000 1.113 151 F CA 1.978 60.030 58.000 0.087 0.000 1.218 151 F CB -0.657 38.484 39.000 0.234 0.000 0.984 151 F HN 0.246 nan 8.300 nan 0.000 0.472 152 A N 0.216 123.191 122.820 0.258 0.000 1.908 152 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 152 A C 2.105 179.728 177.584 0.064 0.000 1.181 152 A CA 2.558 54.694 52.037 0.164 0.000 0.627 152 A CB -1.668 17.406 19.000 0.122 0.000 0.818 152 A HN 0.517 nan 8.150 nan 0.000 0.445 153 E N -0.019 120.188 120.200 0.011 0.000 2.051 153 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 153 E C 2.045 178.576 176.600 -0.116 0.000 0.991 153 E CA 1.843 58.215 56.400 -0.048 0.000 0.799 153 E CB -0.616 29.033 29.700 -0.085 0.000 0.748 153 E HN 0.732 nan 8.360 nan 0.000 0.449 154 K N -0.516 119.729 120.400 -0.258 0.000 2.283 154 K HA 0.147 4.467 4.320 -0.001 0.000 0.202 154 K C 2.172 178.746 176.600 -0.043 0.000 1.048 154 K CA 0.756 56.874 56.287 -0.282 0.000 0.948 154 K CB -0.157 31.951 32.500 -0.652 0.000 0.742 154 K HN 0.332 nan 8.250 nan 0.000 0.458 155 A N 0.457 123.280 122.820 0.004 0.000 2.239 155 A HA -0.070 4.250 4.320 -0.001 0.000 0.209 155 A C 1.535 179.156 177.584 0.061 0.000 1.171 155 A CA 0.597 52.706 52.037 0.120 0.000 0.768 155 A CB -0.137 18.983 19.000 0.200 0.000 0.790 155 A HN 0.254 nan 8.150 nan 0.000 0.478 156 Q N 0.136 119.950 119.800 0.023 0.000 2.297 156 Q HA -0.051 4.288 4.340 -0.001 0.000 0.204 156 Q C 0.386 176.348 176.000 -0.063 0.000 0.962 156 Q CA 1.075 56.879 55.803 0.002 0.000 0.879 156 Q CB -0.397 28.343 28.738 0.003 0.000 0.947 156 Q HN 0.856 nan 8.270 nan 0.000 0.462 157 N N -0.256 118.412 118.700 -0.054 0.000 2.328 157 N HA 0.362 5.102 4.740 -0.001 0.000 0.247 157 N C -0.608 174.812 175.510 -0.150 0.000 1.165 157 N CA -0.236 52.763 53.050 -0.086 0.000 0.873 157 N CB 0.947 39.462 38.487 0.047 0.000 1.125 157 N HN 0.000 nan 8.380 nan 0.000 0.513 158 A N 0.493 123.128 122.820 -0.308 0.000 2.469 158 A HA 0.742 5.061 4.320 -0.001 0.000 0.299 158 A C -1.481 175.737 177.584 -0.610 0.000 1.098 158 A CA -0.466 51.258 52.037 -0.521 0.000 0.737 158 A CB 1.395 19.914 19.000 -0.800 0.000 1.312 158 A HN 0.161 nan 8.150 nan 0.000 0.414 159 F N 0.164 119.747 119.950 -0.612 0.000 2.540 159 F HA 0.603 5.130 4.527 -0.000 0.000 0.317 159 F C -1.105 174.161 175.800 -0.891 0.000 1.104 159 F CA -0.570 57.082 58.000 -0.579 0.000 0.913 159 F CB 2.233 41.012 39.000 -0.369 0.000 1.170 159 F HN 0.490 nan 8.300 nan 0.000 0.450 160 F N 2.614 122.427 119.950 -0.228 0.000 2.444 160 F HA 0.508 5.034 4.527 -0.001 0.000 0.342 160 F C -0.883 174.669 175.800 -0.415 0.000 1.121 160 F CA -1.024 56.855 58.000 -0.203 0.000 0.997 160 F CB 1.144 40.141 39.000 -0.006 0.000 1.130 160 F HN 0.248 nan 8.300 nan 0.000 0.454 161 Y N 1.006 121.404 120.300 0.163 0.000 2.499 161 Y HA 0.454 5.004 4.550 -0.001 0.000 0.347 161 Y C -0.390 175.547 175.900 0.060 0.000 0.987 161 Y CA -1.107 57.035 58.100 0.070 0.000 1.044 161 Y CB 1.961 40.423 38.460 0.003 0.000 1.245 161 Y HN 0.593 nan 8.280 nan 0.000 0.461 162 C N 4.893 124.307 119.300 0.190 0.000 2.170 162 C HA 0.570 5.029 4.460 -0.001 0.000 0.339 162 C C -0.671 174.354 174.990 0.058 0.000 1.056 162 C CA -0.096 58.980 59.018 0.096 0.000 1.535 162 C CB -2.175 25.596 27.740 0.050 0.000 1.785 162 C HN 0.923 nan 8.230 nan 0.000 0.440 163 E N 2.552 122.771 120.200 0.031 0.000 2.454 163 E HA 0.460 4.810 4.350 -0.001 0.000 0.279 163 E C -1.068 175.484 176.600 -0.081 0.000 1.029 163 E CA -0.668 55.712 56.400 -0.035 0.000 0.831 163 E CB 1.223 30.883 29.700 -0.066 0.000 1.405 163 E HN 0.328 nan 8.360 nan 0.000 0.463 164 S N -0.739 114.879 115.700 -0.138 0.000 2.624 164 S HA 0.077 4.546 4.470 -0.001 0.000 0.263 164 S C 0.918 175.329 174.600 -0.315 0.000 1.287 164 S CA 0.013 58.084 58.200 -0.215 0.000 0.990 164 S CB 0.032 63.051 63.200 -0.302 0.000 0.950 164 S HN 0.625 nan 8.310 nan 0.000 0.561 165 Y N 1.356 121.484 120.300 -0.287 0.000 2.207 165 Y HA -0.008 4.541 4.550 -0.001 0.000 0.287 165 Y C 2.261 178.012 175.900 -0.248 0.000 1.156 165 Y CA 1.307 59.162 58.100 -0.408 0.000 1.182 165 Y CB -1.376 36.800 38.460 -0.474 0.000 0.979 165 Y HN 0.574 nan 8.280 nan 0.000 0.521 166 A N 1.028 123.458 122.820 -0.649 0.000 1.877 166 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 166 A C 1.986 179.438 177.584 -0.221 0.000 1.186 166 A CA 1.901 53.723 52.037 -0.359 0.000 0.620 166 A CB -0.903 17.846 19.000 -0.418 0.000 0.822 166 A HN 0.584 nan 8.150 nan 0.000 0.443 167 D N 0.143 120.398 120.400 -0.241 0.000 2.117 167 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 167 D C 2.513 178.703 176.300 -0.183 0.000 0.987 167 D CA 1.858 55.746 54.000 -0.186 0.000 0.829 167 D CB -0.252 40.441 40.800 -0.178 0.000 0.961 167 D HN 0.599 nan 8.370 nan 0.000 0.460 168 S N 0.860 116.453 115.700 -0.180 0.000 2.345 168 S HA -0.133 4.337 4.470 -0.001 0.000 0.220 168 S C 2.169 176.693 174.600 -0.127 0.000 1.031 168 S CA 0.682 58.785 58.200 -0.161 0.000 0.996 168 S CB -0.563 62.564 63.200 -0.121 0.000 0.882 168 S HN 0.158 nan 8.310 nan 0.000 0.445 169 M N 1.736 121.274 119.600 -0.104 0.000 2.435 169 M HA 0.022 4.502 4.480 -0.001 0.000 0.262 169 M C 2.139 178.394 176.300 -0.076 0.000 1.065 169 M CA 1.233 56.489 55.300 -0.072 0.000 1.076 169 M CB -0.599 31.973 32.600 -0.047 0.000 1.403 169 M HN 0.550 nan 8.290 nan 0.000 0.454 170 A N -0.095 122.668 122.820 -0.096 0.000 2.259 170 A HA 0.046 4.366 4.320 -0.001 0.000 0.208 170 A C 1.837 179.364 177.584 -0.096 0.000 1.201 170 A CA 0.433 52.417 52.037 -0.088 0.000 0.824 170 A CB -0.399 18.544 19.000 -0.095 0.000 0.838 170 A HN 0.454 nan 8.150 nan 0.000 0.485 171 R N -0.643 119.793 120.500 -0.106 0.000 2.365 171 R HA 0.302 4.641 4.340 -0.001 0.000 0.223 171 R C 0.642 176.904 176.300 -0.064 0.000 0.899 171 R CA 0.448 56.486 56.100 -0.105 0.000 1.059 171 R CB 0.330 30.539 30.300 -0.153 0.000 1.086 171 R HN 0.372 nan 8.270 nan 0.000 0.522 172 A N 2.229 125.016 122.820 -0.055 0.000 2.450 172 A HA 0.180 4.500 4.320 -0.001 0.000 0.255 172 A C -0.348 177.220 177.584 -0.027 0.000 1.096 172 A CA -0.417 51.598 52.037 -0.038 0.000 0.778 172 A CB 0.109 19.089 19.000 -0.034 0.000 1.031 172 A HN 0.280 nan 8.150 nan 0.000 0.494 173 D N 0.711 121.101 120.400 -0.017 0.000 2.627 173 D HA 0.324 4.964 4.640 -0.001 0.000 0.259 173 D C 0.170 176.472 176.300 0.005 0.000 1.164 173 D CA -0.422 53.573 54.000 -0.009 0.000 1.087 173 D CB 0.308 41.104 40.800 -0.006 0.000 1.217 173 D HN 0.301 nan 8.370 nan 0.000 0.630 174 D N -0.537 119.870 120.400 0.010 0.000 2.149 174 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 174 D C 1.650 177.973 176.300 0.038 0.000 0.990 174 D CA 1.733 55.750 54.000 0.029 0.000 0.839 174 D CB -0.308 40.508 40.800 0.028 0.000 0.948 174 D HN 0.486 nan 8.370 nan 0.000 0.460 175 A N 0.446 123.282 122.820 0.028 0.000 2.275 175 A HA 0.134 4.454 4.320 -0.001 0.000 0.212 175 A C 1.214 178.819 177.584 0.035 0.000 1.201 175 A CA -0.094 51.964 52.037 0.034 0.000 0.843 175 A CB 0.192 19.207 19.000 0.025 0.000 0.873 175 A HN 0.023 nan 8.150 nan 0.000 0.492 176 S N -0.638 115.072 115.700 0.016 0.000 2.603 176 S HA 0.503 4.973 4.470 -0.001 0.000 0.268 176 S C -0.309 174.298 174.600 0.011 0.000 1.317 176 S CA -0.232 57.963 58.200 -0.009 0.000 1.012 176 S CB 1.463 64.647 63.200 -0.027 0.000 0.926 176 S HN 0.207 nan 8.310 nan 0.000 0.539 177 V N 1.993 121.889 119.914 -0.030 0.000 2.668 177 V HA 0.342 4.461 4.120 -0.001 0.000 0.304 177 V C -0.790 175.284 176.094 -0.034 0.000 1.071 177 V CA -0.753 61.552 62.300 0.008 0.000 0.894 177 V CB 1.909 33.785 31.823 0.088 0.000 1.008 177 V HN 0.657 nan 8.190 nan 0.000 0.425 178 V N 4.972 124.903 119.914 0.029 0.000 2.370 178 V HA 0.413 4.532 4.120 -0.001 0.000 0.279 178 V C -0.900 175.268 176.094 0.123 0.000 1.029 178 V CA -0.648 61.676 62.300 0.039 0.000 0.870 178 V CB 1.375 33.206 31.823 0.013 0.000 0.984 178 V HN 0.786 nan 8.190 nan 0.000 0.451 179 Y N 5.096 125.406 120.300 0.018 0.000 2.328 179 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 179 Y C -0.263 175.698 175.900 0.102 0.000 0.966 179 Y CA -1.121 57.015 58.100 0.060 0.000 1.136 179 Y CB 1.245 39.745 38.460 0.067 0.000 1.170 179 Y HN 0.631 nan 8.280 nan 0.000 0.470 180 C N 5.397 124.323 119.300 -0.623 0.000 2.298 180 C HA 0.350 4.809 4.460 -0.001 0.000 0.323 180 C C -0.284 174.259 174.990 -0.745 0.000 1.284 180 C CA -0.659 58.097 59.018 -0.437 0.000 1.577 180 C CB 0.358 28.024 27.740 -0.123 0.000 2.249 180 C HN 0.829 nan 8.230 nan 0.000 0.497 181 D N 4.041 124.079 120.400 -0.602 0.000 2.607 181 D HA 0.293 4.932 4.640 -0.001 0.000 0.318 181 D C -2.060 173.725 176.300 -0.859 0.000 1.212 181 D CA -1.320 52.360 54.000 -0.533 0.000 0.861 181 D CB 0.756 41.431 40.800 -0.208 0.000 1.064 181 D HN 0.330 nan 8.370 nan 0.000 0.500 182 P HA 0.297 nan 4.420 nan 0.000 0.274 182 P C -2.620 174.115 177.300 -0.940 0.000 1.256 182 P CA -1.497 60.523 63.100 -1.801 0.000 0.795 182 P CB 0.040 30.902 31.700 -1.397 0.000 1.038 183 P HA 0.050 nan 4.420 nan 0.000 0.262 183 P C -0.241 176.982 177.300 -0.129 0.000 1.199 183 P CA 0.463 63.301 63.100 -0.438 0.000 0.763 183 P CB -0.367 31.163 31.700 -0.283 0.000 0.790 184 Y N 1.299 121.522 120.300 -0.128 0.000 3.073 184 Y HA -0.071 4.479 4.550 -0.001 0.000 0.343 184 Y C 1.540 177.514 175.900 0.123 0.000 1.274 184 Y CA -0.964 57.065 58.100 -0.118 0.000 1.554 184 Y CB 0.252 38.547 38.460 -0.276 0.000 1.250 184 Y HN 0.406 nan 8.280 nan 0.000 0.622 185 A N 5.656 128.715 122.820 0.398 0.000 2.366 185 A HA 0.289 4.609 4.320 -0.001 0.000 0.249 185 A C -2.382 175.410 177.584 0.347 0.000 1.084 185 A CA -1.627 50.650 52.037 0.401 0.000 0.794 185 A CB -0.262 18.992 19.000 0.424 0.000 1.034 185 A HN 0.489 nan 8.150 nan 0.000 0.491 186 P HA 0.120 nan 4.420 nan 0.000 0.257 186 P C -0.426 176.928 177.300 0.090 0.000 1.189 186 P CA 0.179 63.373 63.100 0.157 0.000 0.780 186 P CB 0.109 31.885 31.700 0.126 0.000 0.772 200 S N -0.874 114.899 115.700 0.121 0.000 2.661 200 S HA 0.783 5.253 4.470 -0.001 0.000 0.285 200 S C -1.056 173.673 174.600 0.214 0.000 1.138 200 S CA -0.600 57.699 58.200 0.164 0.000 0.855 200 S CB 0.878 64.159 63.200 0.135 0.000 1.136 200 S HN 1.584 nan 8.310 nan 0.000 0.484 201 F N 3.903 123.908 119.950 0.091 0.000 2.494 201 F HA 0.404 4.931 4.527 -0.000 0.000 0.369 201 F C 1.191 177.032 175.800 0.068 0.000 1.098 201 F CA -0.050 58.007 58.000 0.094 0.000 1.154 201 F CB 0.199 39.246 39.000 0.079 0.000 1.103 201 F HN 0.596 nan 8.300 nan 0.000 0.549 202 T N 3.379 117.763 114.554 -0.282 0.000 2.881 202 T HA 0.336 4.686 4.350 -0.001 0.000 0.278 202 T C 1.502 176.002 174.700 -0.334 0.000 0.982 202 T CA -0.846 61.132 62.100 -0.204 0.000 0.989 202 T CB 1.124 69.926 68.868 -0.109 0.000 1.058 202 T HN 0.623 nan 8.240 nan 0.000 0.529 203 L N 0.116 121.265 121.223 -0.123 0.000 2.131 203 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 203 L C 2.799 179.553 176.870 -0.194 0.000 1.092 203 L CA 1.379 56.184 54.840 -0.058 0.000 0.759 203 L CB -0.648 41.513 42.059 0.169 0.000 0.903 203 L HN 0.700 nan 8.230 nan 0.000 0.435 204 E N 0.021 120.134 120.200 -0.145 0.000 2.118 204 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 204 E C 2.230 178.704 176.600 -0.210 0.000 0.992 204 E CA 1.155 57.478 56.400 -0.128 0.000 0.804 204 E CB -0.134 29.522 29.700 -0.072 0.000 0.741 204 E HN 0.490 nan 8.360 nan 0.000 0.458 205 Q N -0.284 119.316 119.800 -0.334 0.000 2.187 205 Q HA -0.085 4.254 4.340 -0.001 0.000 0.199 205 Q C 2.105 177.740 176.000 -0.608 0.000 0.957 205 Q CA 0.664 56.245 55.803 -0.371 0.000 0.857 205 Q CB 0.048 28.438 28.738 -0.580 0.000 0.929 205 Q HN 0.257 nan 8.270 nan 0.000 0.453 206 Q N 0.316 119.608 119.800 -0.845 0.000 2.077 206 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 206 Q C 2.076 177.473 176.000 -1.004 0.000 0.989 206 Q CA 1.775 57.036 55.803 -0.904 0.000 0.853 206 Q CB -0.318 27.578 28.738 -1.404 0.000 0.907 206 Q HN 0.389 nan 8.270 nan 0.000 0.418 207 A N -0.017 122.144 122.820 -1.098 0.000 1.897 207 A HA -0.200 4.120 4.320 -0.001 0.000 0.215 207 A C 1.924 179.395 177.584 -0.188 0.000 1.181 207 A CA 1.569 53.162 52.037 -0.741 0.000 0.620 207 A CB -0.944 17.813 19.000 -0.404 0.000 0.821 207 A HN 0.569 nan 8.150 nan 0.000 0.443 208 H N -0.955 117.980 119.070 -0.225 0.000 2.352 208 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 208 H C 2.013 177.334 175.328 -0.011 0.000 1.097 208 H CA 1.514 57.534 56.048 -0.047 0.000 1.311 208 H CB -0.012 29.787 29.762 0.062 0.000 1.377 208 H HN 0.376 nan 8.280 nan 0.000 0.504 209 L N 0.936 122.072 121.223 -0.145 0.000 2.046 209 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 209 L C 2.608 179.452 176.870 -0.043 0.000 1.077 209 L CA 1.849 56.585 54.840 -0.174 0.000 0.747 209 L CB -0.825 41.117 42.059 -0.196 0.000 0.896 209 L HN 0.348 nan 8.230 nan 0.000 0.432 210 A N -0.799 122.056 122.820 0.058 0.000 1.898 210 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 210 A C 2.291 179.910 177.584 0.058 0.000 1.181 210 A CA 1.635 53.779 52.037 0.179 0.000 0.620 210 A CB -0.733 18.525 19.000 0.431 0.000 0.819 210 A HN 0.602 nan 8.150 nan 0.000 0.442 211 E N -0.008 120.244 120.200 0.087 0.000 2.085 211 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 211 E C 1.794 178.419 176.600 0.043 0.000 0.994 211 E CA 1.563 58.022 56.400 0.098 0.000 0.801 211 E CB -0.256 29.538 29.700 0.158 0.000 0.743 211 E HN 0.672 nan 8.360 nan 0.000 0.453 212 I N 0.557 121.137 120.570 0.017 0.000 2.252 212 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 212 I C 2.543 178.591 176.117 -0.115 0.000 1.102 212 I CA 0.801 62.084 61.300 -0.029 0.000 1.385 212 I CB -0.438 37.529 38.000 -0.054 0.000 1.064 212 I HN 0.213 nan 8.210 nan 0.000 0.414 213 A N 0.715 123.396 122.820 -0.231 0.000 1.883 213 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 213 A C 2.212 179.509 177.584 -0.479 0.000 1.186 213 A CA 1.895 53.640 52.037 -0.486 0.000 0.624 213 A CB -0.689 17.738 19.000 -0.953 0.000 0.822 213 A HN 0.422 nan 8.150 nan 0.000 0.444 214 E N -0.925 119.068 120.200 -0.345 0.000 2.130 214 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 214 E C 2.098 178.688 176.600 -0.017 0.000 0.998 214 E CA 0.914 57.267 56.400 -0.077 0.000 0.806 214 E CB -0.343 29.393 29.700 0.060 0.000 0.738 214 E HN 0.636 nan 8.360 nan 0.000 0.459 215 G N 0.745 109.527 108.800 -0.030 0.000 2.404 215 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.215 215 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.215 215 G C 1.537 176.433 174.900 -0.008 0.000 1.174 215 G CA 0.347 45.445 45.100 -0.002 0.000 0.780 215 G HN 0.093 nan 8.290 nan 0.000 0.537 216 L N 0.159 121.361 121.223 -0.035 0.000 2.046 216 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 216 L C 2.862 179.746 176.870 0.024 0.000 1.077 216 L CA 0.683 55.512 54.840 -0.018 0.000 0.747 216 L CB -0.580 41.456 42.059 -0.039 0.000 0.896 216 L HN 0.163 nan 8.230 nan 0.000 0.432 217 V N -0.103 119.829 119.914 0.031 0.000 2.568 217 V HA -0.295 3.825 4.120 -0.001 0.000 0.253 217 V C 2.356 178.543 176.094 0.156 0.000 1.072 217 V CA 2.010 64.376 62.300 0.110 0.000 1.084 217 V CB -0.221 31.701 31.823 0.166 0.000 0.676 217 V HN 0.512 nan 8.190 nan 0.000 0.469 218 E N -0.415 119.857 120.200 0.120 0.000 2.208 218 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 218 E C 2.046 178.713 176.600 0.112 0.000 0.988 218 E CA 0.404 56.889 56.400 0.143 0.000 0.828 218 E CB 0.008 29.756 29.700 0.082 0.000 0.763 218 E HN 0.529 nan 8.360 nan 0.000 0.478 219 R N -0.367 120.150 120.500 0.029 0.000 2.325 219 R HA 0.040 4.380 4.340 -0.001 0.000 0.214 219 R C -0.265 176.014 176.300 -0.035 0.000 0.961 219 R CA 0.399 56.439 56.100 -0.100 0.000 1.086 219 R CB -0.239 30.026 30.300 -0.058 0.000 1.037 219 R HN 0.407 nan 8.270 nan 0.000 0.493 220 H N -1.311 117.777 119.070 0.029 0.000 3.109 220 H HA -0.156 4.400 4.556 -0.001 0.000 0.245 220 H C -0.398 174.951 175.328 0.035 0.000 1.187 220 H CA 0.219 56.288 56.048 0.034 0.000 1.136 220 H CB -1.502 28.277 29.762 0.028 0.000 1.243 220 H HN 0.206 nan 8.280 nan 0.000 0.328 221 I N 3.515 124.169 120.570 0.141 0.000 2.304 221 I HA 0.227 4.397 4.170 -0.001 0.000 0.291 221 I C -1.877 174.294 176.117 0.090 0.000 1.018 221 I CA -1.824 59.529 61.300 0.088 0.000 1.260 221 I CB 1.100 39.126 38.000 0.044 0.000 1.390 221 I HN -0.143 nan 8.210 nan 0.000 0.475 222 P HA 0.212 nan 4.420 nan 0.000 0.274 222 P C -0.827 176.539 177.300 0.111 0.000 1.231 222 P CA -0.130 63.041 63.100 0.117 0.000 0.790 222 P CB 1.854 33.624 31.700 0.116 0.000 0.951 223 V N 2.702 122.708 119.914 0.153 0.000 2.851 223 V HA 0.315 4.434 4.120 -0.001 0.000 0.307 223 V C -0.491 175.734 176.094 0.218 0.000 1.129 223 V CA -0.663 61.717 62.300 0.133 0.000 0.932 223 V CB 2.074 33.906 31.823 0.015 0.000 1.024 223 V HN 0.423 nan 8.190 nan 0.000 0.426 224 L N 5.748 127.087 121.223 0.194 0.000 2.356 224 L HA 0.743 5.083 4.340 -0.001 0.000 0.277 224 L C -0.890 176.053 176.870 0.121 0.000 0.996 224 L CA 0.082 55.050 54.840 0.214 0.000 0.822 224 L CB 1.393 43.636 42.059 0.308 0.000 1.256 224 L HN 0.581 nan 8.230 nan 0.000 0.413 225 I N 3.130 123.708 120.570 0.014 0.000 2.530 225 I HA 0.500 4.670 4.170 -0.001 0.000 0.297 225 I C -0.314 175.762 176.117 -0.068 0.000 1.011 225 I CA -0.579 60.629 61.300 -0.152 0.000 1.107 225 I CB 2.152 39.909 38.000 -0.405 0.000 1.285 225 I HN 0.627 nan 8.210 nan 0.000 0.436 226 S N 5.408 121.079 115.700 -0.048 0.000 2.502 226 S HA 0.643 5.113 4.470 -0.001 0.000 0.304 226 S C -0.869 173.809 174.600 0.130 0.000 1.097 226 S CA -0.370 57.890 58.200 0.099 0.000 1.045 226 S CB 0.975 64.306 63.200 0.219 0.000 1.019 226 S HN 0.711 nan 8.310 nan 0.000 0.481 227 N N 1.039 119.851 118.700 0.187 0.000 3.227 227 N HA 0.241 4.980 4.740 -0.001 0.000 0.241 227 N C -1.655 173.894 175.510 0.065 0.000 1.480 227 N CA -0.469 52.701 53.050 0.200 0.000 0.886 227 N CB 0.845 39.549 38.487 0.362 0.000 1.406 227 N HN 0.694 nan 8.380 nan 0.000 0.514 228 H N 0.375 119.438 119.070 -0.011 0.000 2.801 228 H HA 0.060 4.616 4.556 -0.000 0.000 0.377 228 H C -0.498 174.825 175.328 -0.008 0.000 1.304 228 H CA 0.641 56.618 56.048 -0.119 0.000 1.451 228 H CB 0.425 30.098 29.762 -0.149 0.000 1.474 228 H HN 0.476 nan 8.280 nan 0.000 0.620 229 D N 0.616 121.079 120.400 0.104 0.000 2.454 229 D HA 0.207 4.847 4.640 -0.001 0.000 0.225 229 D C -0.501 175.795 176.300 -0.007 0.000 1.081 229 D CA -0.456 53.570 54.000 0.042 0.000 0.864 229 D CB 0.285 41.090 40.800 0.009 0.000 1.040 229 D HN 0.612 nan 8.370 nan 0.000 0.517 230 T N 0.138 114.674 114.554 -0.029 0.000 2.838 230 T HA 0.194 4.544 4.350 -0.001 0.000 0.292 230 T C 1.217 175.830 174.700 -0.146 0.000 1.113 230 T CA -0.898 61.151 62.100 -0.084 0.000 1.008 230 T CB 1.171 69.990 68.868 -0.082 0.000 1.259 230 T HN 0.271 nan 8.240 nan 0.000 0.520 231 M N 0.262 119.766 119.600 -0.161 0.000 2.149 231 M HA -0.025 4.455 4.480 -0.001 0.000 0.261 231 M C 1.639 177.741 176.300 -0.331 0.000 1.064 231 M CA 1.730 56.913 55.300 -0.194 0.000 1.102 231 M CB -0.628 31.875 32.600 -0.162 0.000 1.369 231 M HN 0.694 nan 8.290 nan 0.000 0.408 232 L N -0.533 120.417 121.223 -0.455 0.000 2.056 232 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 232 L C 2.591 178.739 176.870 -1.203 0.000 1.078 232 L CA 1.848 56.132 54.840 -0.927 0.000 0.749 232 L CB -1.104 40.357 42.059 -0.997 0.000 0.901 232 L HN 0.458 nan 8.230 nan 0.000 0.433 233 T N -2.683 111.487 114.554 -0.641 0.000 2.821 233 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 233 T C 1.972 176.476 174.700 -0.326 0.000 1.046 233 T CA 0.673 62.532 62.100 -0.402 0.000 1.139 233 T CB -0.299 68.543 68.868 -0.043 0.000 0.871 233 T HN 0.258 nan 8.240 nan 0.000 0.454 234 R N 0.798 121.177 120.500 -0.201 0.000 2.148 234 R HA 0.019 4.359 4.340 -0.001 0.000 0.227 234 R C 2.556 178.793 176.300 -0.105 0.000 1.103 234 R CA 1.331 57.381 56.100 -0.082 0.000 0.983 234 R CB -0.228 30.030 30.300 -0.070 0.000 0.874 234 R HN 0.450 nan 8.270 nan 0.000 0.451 235 E N 0.334 120.384 120.200 -0.249 0.000 2.046 235 E HA -0.158 4.191 4.350 -0.001 0.000 0.190 235 E C 1.605 178.153 176.600 -0.086 0.000 0.982 235 E CA 1.203 57.472 56.400 -0.219 0.000 0.800 235 E CB -0.102 29.369 29.700 -0.382 0.000 0.756 235 E HN 0.252 nan 8.360 nan 0.000 0.449 236 W N -0.091 121.112 121.300 -0.162 0.000 2.381 236 W HA -0.095 4.565 4.660 -0.001 0.000 0.301 236 W C 1.408 177.972 176.519 0.074 0.000 1.205 236 W CA 0.793 58.056 57.345 -0.136 0.000 1.285 236 W CB -1.128 28.114 29.460 -0.363 0.000 1.133 236 W HN 0.203 nan 8.180 nan 0.000 0.521 237 Y N 1.920 122.423 120.300 0.339 0.000 2.537 237 Y HA -0.035 4.515 4.550 -0.000 0.000 0.303 237 Y C 2.323 178.287 175.900 0.106 0.000 1.176 237 Y CA -0.056 58.196 58.100 0.253 0.000 1.273 237 Y CB -0.634 37.944 38.460 0.198 0.000 1.110 237 Y HN 0.156 nan 8.280 nan 0.000 0.518 238 Q N 0.865 120.798 119.800 0.222 0.000 2.181 238 Q HA -0.192 4.148 4.340 -0.001 0.000 0.205 238 Q C 1.334 177.389 176.000 0.092 0.000 0.980 238 Q CA 1.302 57.176 55.803 0.118 0.000 0.862 238 Q CB -0.303 28.488 28.738 0.088 0.000 0.905 238 Q HN 0.409 nan 8.270 nan 0.000 0.429 239 R N 0.700 121.285 120.500 0.142 0.000 2.404 239 R HA 0.344 4.683 4.340 -0.001 0.000 0.236 239 R C -0.477 175.778 176.300 -0.075 0.000 1.044 239 R CA 0.228 56.395 56.100 0.111 0.000 1.133 239 R CB 0.494 30.939 30.300 0.242 0.000 1.142 239 R HN 0.292 nan 8.270 nan 0.000 0.512 240 A N -0.124 122.546 122.820 -0.251 0.000 2.498 240 A HA 0.595 4.914 4.320 -0.001 0.000 0.298 240 A C -0.664 176.774 177.584 -0.243 0.000 1.075 240 A CA -0.857 50.856 52.037 -0.541 0.000 0.714 240 A CB 0.935 19.133 19.000 -1.338 0.000 1.299 240 A HN 0.188 nan 8.150 nan 0.000 0.407 241 K N 1.732 122.019 120.400 -0.188 0.000 2.382 241 K HA 0.514 4.834 4.320 -0.001 0.000 0.286 241 K C -0.406 176.157 176.600 -0.061 0.000 1.062 241 K CA 0.327 56.570 56.287 -0.073 0.000 1.000 241 K CB -0.813 31.667 32.500 -0.032 0.000 0.954 241 K HN 0.613 nan 8.250 nan 0.000 0.470 242 L N 1.864 123.080 121.223 -0.012 0.000 2.343 242 L HA 0.553 4.893 4.340 -0.001 0.000 0.275 242 L C -0.141 176.776 176.870 0.078 0.000 1.056 242 L CA -1.128 53.724 54.840 0.019 0.000 0.804 242 L CB 1.547 43.626 42.059 0.034 0.000 1.203 242 L HN 0.908 nan 8.230 nan 0.000 0.440 243 H N 0.938 119.963 119.070 -0.075 0.000 3.017 243 H HA 0.448 5.004 4.556 -0.000 0.000 0.340 243 H C -1.182 174.113 175.328 -0.055 0.000 1.014 243 H CA -0.479 55.522 56.048 -0.078 0.000 1.341 243 H CB 1.507 31.161 29.762 -0.180 0.000 1.739 243 H HN 0.228 nan 8.280 nan 0.000 0.506 244 V N 4.957 124.642 119.914 -0.381 0.000 2.834 244 V HA 0.382 4.502 4.120 -0.001 0.000 0.301 244 V C -0.138 175.784 176.094 -0.286 0.000 1.066 244 V CA -0.603 61.552 62.300 -0.243 0.000 1.052 244 V CB 1.520 33.242 31.823 -0.168 0.000 1.021 244 V HN 0.568 nan 8.190 nan 0.000 0.480 245 V N 2.781 122.626 119.914 -0.114 0.000 2.524 245 V HA 0.655 4.775 4.120 -0.001 0.000 0.297 245 V C 0.295 176.374 176.094 -0.024 0.000 1.035 245 V CA -0.600 61.671 62.300 -0.048 0.000 0.867 245 V CB 1.258 33.095 31.823 0.023 0.000 1.004 245 V HN 1.081 nan 8.190 nan 0.000 0.426 262 D N 2.256 122.618 120.400 -0.064 0.000 2.348 262 D HA 0.499 5.138 4.640 -0.001 0.000 0.272 262 D C -0.572 175.730 176.300 0.004 0.000 1.237 262 D CA -0.026 53.956 54.000 -0.029 0.000 1.042 262 D CB 0.874 41.654 40.800 -0.033 0.000 1.117 262 D HN 0.642 nan 8.370 nan 0.000 0.548 263 E N -0.278 119.928 120.200 0.010 0.000 2.304 263 E HA 0.434 4.783 4.350 -0.001 0.000 0.277 263 E C -1.923 174.695 176.600 0.029 0.000 0.898 263 E CA -0.638 55.779 56.400 0.029 0.000 0.764 263 E CB 1.285 31.006 29.700 0.036 0.000 1.216 263 E HN 0.173 nan 8.360 nan 0.000 0.419 264 L N 4.620 125.879 121.223 0.062 0.000 2.334 264 L HA 0.664 5.004 4.340 -0.001 0.000 0.276 264 L C -1.747 175.172 176.870 0.083 0.000 1.014 264 L CA -0.567 54.314 54.840 0.068 0.000 0.815 264 L CB 1.294 43.421 42.059 0.115 0.000 1.268 264 L HN 0.688 nan 8.230 nan 0.000 0.428 265 L N 4.875 126.121 121.223 0.038 0.000 2.349 265 L HA 0.793 5.133 4.340 -0.001 0.000 0.278 265 L C -0.466 176.388 176.870 -0.026 0.000 0.996 265 L CA -0.692 54.153 54.840 0.008 0.000 0.825 265 L CB 1.816 43.833 42.059 -0.071 0.000 1.243 265 L HN 0.821 nan 8.230 nan 0.000 0.412 266 A N 4.234 127.021 122.820 -0.055 0.000 2.271 266 A HA 0.706 5.026 4.320 -0.001 0.000 0.317 266 A C -1.133 176.391 177.584 -0.100 0.000 1.245 266 A CA -0.415 51.547 52.037 -0.126 0.000 0.857 266 A CB 1.159 19.995 19.000 -0.274 0.000 1.175 266 A HN 0.542 nan 8.150 nan 0.000 0.512 267 L N 3.079 124.221 121.223 -0.134 0.000 2.319 267 L HA 0.605 4.945 4.340 -0.001 0.000 0.281 267 L C -1.674 175.123 176.870 -0.122 0.000 1.005 267 L CA -0.321 54.500 54.840 -0.031 0.000 0.828 267 L CB 0.782 42.862 42.059 0.035 0.000 1.227 267 L HN 0.577 nan 8.230 nan 0.000 0.415 268 Y N 4.930 125.252 120.300 0.037 0.000 2.700 268 Y HA 0.560 5.110 4.550 -0.001 0.000 0.333 268 Y C 0.704 176.634 175.900 0.051 0.000 1.036 268 Y CA -0.347 57.780 58.100 0.045 0.000 1.287 268 Y CB 0.329 38.814 38.460 0.042 0.000 1.132 268 Y HN 0.604 nan 8.280 nan 0.000 0.510 269 K N 3.665 124.143 120.400 0.129 0.000 2.211 269 K HA 0.598 4.918 4.320 -0.001 0.000 0.275 269 K C -2.386 174.260 176.600 0.078 0.000 1.024 269 K CA -1.864 54.481 56.287 0.097 0.000 0.887 269 K CB -0.188 32.349 32.500 0.061 0.000 1.084 269 K HN 0.348 nan 8.250 nan 0.000 0.463 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.107 63.100 0.012 0.000 0.800 270 P CB 0.000 31.696 31.700 -0.007 0.000 0.726