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 1sfy_1_C DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGASLITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNQWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKLLH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 E N 1.860 122.085 120.200 0.041 0.000 2.200 2 E HA 0.688 5.038 4.350 -0.000 0.000 0.283 2 E C -0.036 176.597 176.600 0.055 0.000 1.015 2 E CA -0.372 56.068 56.400 0.067 0.000 0.819 2 E CB 1.863 31.634 29.700 0.118 0.000 1.081 2 E HN 0.607 nan 8.360 nan 0.000 0.397 3 T N 1.160 115.749 114.554 0.058 0.000 2.924 3 T HA 0.640 4.990 4.350 -0.000 0.000 0.291 3 T C -0.571 174.177 174.700 0.080 0.000 1.045 3 T CA -0.946 61.182 62.100 0.047 0.000 1.015 3 T CB 1.433 70.308 68.868 0.012 0.000 1.103 3 T HN 0.484 nan 8.240 nan 0.000 0.496 4 I N 0.692 121.312 120.570 0.083 0.000 2.730 4 I HA 0.808 4.978 4.170 -0.000 0.000 0.298 4 I C -0.917 175.233 176.117 0.054 0.000 1.089 4 I CA -0.114 61.269 61.300 0.138 0.000 1.041 4 I CB 2.244 40.394 38.000 0.251 0.000 1.235 4 I HN 0.967 nan 8.210 nan 0.000 0.423 5 S N 6.250 121.982 115.700 0.053 0.000 2.542 5 S HA 0.841 5.311 4.470 -0.000 0.000 0.276 5 S C -1.652 172.918 174.600 -0.050 0.000 1.148 5 S CA -0.462 57.686 58.200 -0.087 0.000 0.886 5 S CB 0.746 63.888 63.200 -0.097 0.000 1.109 5 S HN 0.844 nan 8.310 nan 0.000 0.458 6 F N 0.700 120.467 119.950 -0.305 0.000 2.703 6 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 6 F C -0.994 174.488 175.800 -0.530 0.000 1.126 6 F CA -0.654 57.057 58.000 -0.482 0.000 0.959 6 F CB 1.297 39.869 39.000 -0.714 0.000 1.297 6 F HN 0.495 nan 8.300 nan 0.000 0.441 7 S N 2.305 117.777 115.700 -0.379 0.000 2.689 7 S HA 0.712 5.182 4.470 -0.000 0.000 0.274 7 S C -2.141 172.205 174.600 -0.423 0.000 1.176 7 S CA -0.377 57.633 58.200 -0.317 0.000 1.014 7 S CB 0.330 63.407 63.200 -0.204 0.000 1.071 7 S HN 0.561 nan 8.310 nan 0.000 0.478 8 F N 3.086 123.097 119.950 0.103 0.000 2.375 8 F HA 0.402 4.929 4.527 -0.000 0.000 0.361 8 F C 1.518 177.244 175.800 -0.124 0.000 1.117 8 F CA -0.633 57.336 58.000 -0.052 0.000 1.037 8 F CB 1.854 40.742 39.000 -0.187 0.000 1.192 8 F HN 0.542 nan 8.300 nan 0.000 0.452 9 S N 1.454 117.193 115.700 0.065 0.000 2.428 9 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 9 S C 0.318 174.912 174.600 -0.010 0.000 1.014 9 S CA 0.765 58.985 58.200 0.033 0.000 0.957 9 S CB -0.403 62.818 63.200 0.034 0.000 0.784 9 S HN 0.810 nan 8.310 nan 0.000 0.499 10 E N -1.068 119.078 120.200 -0.089 0.000 2.429 10 E HA 0.482 4.832 4.350 -0.000 0.000 0.280 10 E C -1.709 174.689 176.600 -0.336 0.000 1.068 10 E CA -0.978 55.323 56.400 -0.164 0.000 0.837 10 E CB 0.413 30.129 29.700 0.027 0.000 1.357 10 E HN 0.011 nan 8.360 nan 0.000 0.455 11 F N 0.872 120.889 119.950 0.112 0.000 2.422 11 F HA 0.335 4.862 4.527 0.000 0.000 0.333 11 F C 0.239 176.042 175.800 0.005 0.000 1.095 11 F CA -0.596 57.402 58.000 -0.002 0.000 1.038 11 F CB 1.738 40.711 39.000 -0.045 0.000 1.156 11 F HN 0.519 nan 8.300 nan 0.000 0.483 12 E N 3.500 123.786 120.200 0.142 0.000 2.165 12 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 12 E C -2.995 173.641 176.600 0.059 0.000 0.889 12 E CA -2.429 54.026 56.400 0.092 0.000 0.756 12 E CB 1.592 31.342 29.700 0.084 0.000 1.131 12 E HN 0.206 nan 8.360 nan 0.000 0.411 13 P HA 0.104 nan 4.420 nan 0.000 0.266 13 P C 0.587 177.893 177.300 0.010 0.000 1.195 13 P CA 1.071 64.183 63.100 0.020 0.000 0.768 13 P CB 0.791 32.504 31.700 0.021 0.000 0.838 14 G N 1.504 110.299 108.800 -0.008 0.000 2.162 14 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 14 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 14 G C 0.409 175.303 174.900 -0.010 0.000 0.976 14 G CA -0.262 44.832 45.100 -0.011 0.000 0.655 14 G HN 0.744 nan 8.290 nan 0.000 0.533 15 N N 0.852 119.544 118.700 -0.012 0.000 2.483 15 N HA 0.095 4.835 4.740 -0.000 0.000 0.264 15 N C 0.931 176.421 175.510 -0.032 0.000 1.197 15 N CA 0.519 53.565 53.050 -0.007 0.000 0.927 15 N CB 0.465 38.941 38.487 -0.019 0.000 1.065 15 N HN 0.248 nan 8.380 nan 0.000 0.461 16 D N 2.822 123.208 120.400 -0.023 0.000 2.183 16 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 16 D C 0.588 176.827 176.300 -0.102 0.000 0.969 16 D CA 0.978 54.946 54.000 -0.054 0.000 0.842 16 D CB -0.010 40.766 40.800 -0.041 0.000 0.957 16 D HN 0.664 nan 8.370 nan 0.000 0.484 17 N N 0.080 118.721 118.700 -0.098 0.000 2.521 17 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 17 N C -0.358 174.981 175.510 -0.285 0.000 1.146 17 N CA -0.035 52.867 53.050 -0.248 0.000 0.893 17 N CB 0.389 38.802 38.487 -0.123 0.000 0.975 17 N HN -0.015 nan 8.380 nan 0.000 0.451 18 L N 0.622 121.749 121.223 -0.161 0.000 2.356 18 L HA 0.283 4.623 4.340 -0.000 0.000 0.277 18 L C -0.267 176.538 176.870 -0.108 0.000 0.996 18 L CA -0.253 54.512 54.840 -0.124 0.000 0.822 18 L CB 1.908 43.888 42.059 -0.133 0.000 1.256 18 L HN -0.245 nan 8.230 nan 0.000 0.413 19 T N 4.752 119.255 114.554 -0.086 0.000 2.756 19 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 19 T C -0.330 174.329 174.700 -0.068 0.000 0.985 19 T CA -0.386 61.668 62.100 -0.076 0.000 0.955 19 T CB 0.519 69.346 68.868 -0.069 0.000 0.930 19 T HN 0.074 nan 8.240 nan 0.000 0.451 20 L N 4.184 125.360 121.223 -0.078 0.000 2.292 20 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 20 L C 0.433 177.259 176.870 -0.074 0.000 1.065 20 L CA 0.069 54.858 54.840 -0.086 0.000 0.806 20 L CB 1.104 43.105 42.059 -0.096 0.000 1.175 20 L HN 0.591 nan 8.230 nan 0.000 0.431 21 Q N 1.175 120.929 119.800 -0.075 0.000 2.413 21 Q HA 0.713 5.053 4.340 -0.000 0.000 0.276 21 Q C 0.450 176.399 176.000 -0.084 0.000 1.099 21 Q CA -0.445 55.315 55.803 -0.072 0.000 0.814 21 Q CB 2.269 30.970 28.738 -0.062 0.000 1.379 21 Q HN 0.800 nan 8.270 nan 0.000 0.436 22 G N 1.086 109.836 108.800 -0.084 0.000 2.566 22 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.280 22 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.280 22 G C 0.651 175.499 174.900 -0.086 0.000 1.225 22 G CA 0.283 45.328 45.100 -0.092 0.000 0.966 22 G HN 0.869 nan 8.290 nan 0.000 0.560 23 A N -0.336 122.430 122.820 -0.090 0.000 2.119 23 A HA 0.466 4.786 4.320 -0.000 0.000 0.217 23 A C 1.912 179.450 177.584 -0.077 0.000 1.153 23 A CA 2.029 54.020 52.037 -0.078 0.000 0.692 23 A CB -0.636 18.320 19.000 -0.072 0.000 0.799 23 A HN 2.272 nan 8.150 nan 0.000 0.458 24 S N 0.022 115.666 115.700 -0.092 0.000 2.642 24 S HA 0.243 4.713 4.470 -0.000 0.000 0.308 24 S C -0.217 174.323 174.600 -0.101 0.000 1.255 24 S CA 0.626 58.761 58.200 -0.109 0.000 1.057 24 S CB -0.256 62.868 63.200 -0.126 0.000 0.785 24 S HN 0.859 nan 8.310 nan 0.000 0.500 25 L N 5.453 126.611 121.223 -0.108 0.000 2.556 25 L HA 0.617 4.957 4.340 -0.000 0.000 0.257 25 L C -1.789 175.022 176.870 -0.100 0.000 0.955 25 L CA -0.914 53.873 54.840 -0.088 0.000 0.850 25 L CB 1.635 43.660 42.059 -0.057 0.000 1.398 25 L HN 0.641 nan 8.230 nan 0.000 0.412 26 I N 3.093 123.617 120.570 -0.078 0.000 2.362 26 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 26 I C 0.647 176.763 176.117 -0.002 0.000 0.994 26 I CA -0.456 60.813 61.300 -0.052 0.000 1.158 26 I CB 2.171 40.148 38.000 -0.039 0.000 1.315 26 I HN 0.734 nan 8.210 nan 0.000 0.451 27 T N 2.051 116.619 114.554 0.024 0.000 2.828 27 T HA 0.136 4.486 4.350 -0.000 0.000 0.290 27 T C 0.827 175.561 174.700 0.058 0.000 1.019 27 T CA -0.557 61.567 62.100 0.040 0.000 1.031 27 T CB 1.368 70.269 68.868 0.054 0.000 1.001 27 T HN 0.478 nan 8.240 nan 0.000 0.531 28 Q N 0.623 120.454 119.800 0.051 0.000 2.297 28 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 28 Q C 2.432 178.473 176.000 0.068 0.000 0.962 28 Q CA 1.453 57.287 55.803 0.053 0.000 0.879 28 Q CB -0.386 28.377 28.738 0.041 0.000 0.947 28 Q HN 0.949 nan 8.270 nan 0.000 0.462 29 S N -1.312 114.435 115.700 0.079 0.000 2.607 29 S HA 0.167 4.637 4.470 -0.000 0.000 0.224 29 S C 1.332 176.007 174.600 0.125 0.000 0.969 29 S CA 0.587 58.843 58.200 0.093 0.000 0.927 29 S CB 0.163 63.421 63.200 0.096 0.000 0.772 29 S HN 0.432 nan 8.310 nan 0.000 0.533 30 G N 0.091 108.973 108.800 0.137 0.000 2.141 30 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.231 30 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.231 30 G C 0.001 175.072 174.900 0.285 0.000 0.984 30 G CA 0.027 45.239 45.100 0.186 0.000 0.660 30 G HN 1.373 nan 8.290 nan 0.000 0.525 31 V N 0.272 120.328 119.914 0.236 0.000 2.547 31 V HA 0.856 4.976 4.120 -0.000 0.000 0.299 31 V C 0.189 176.327 176.094 0.073 0.000 1.040 31 V CA -1.109 61.324 62.300 0.223 0.000 0.913 31 V CB 1.677 33.590 31.823 0.149 0.000 0.992 31 V HN 0.914 nan 8.190 nan 0.000 0.449 32 L N 6.217 127.404 121.223 -0.061 0.000 2.261 32 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 32 L C 0.054 176.789 176.870 -0.226 0.000 1.059 32 L CA 0.442 55.088 54.840 -0.324 0.000 0.816 32 L CB 0.861 42.406 42.059 -0.857 0.000 1.191 32 L HN 0.811 nan 8.230 nan 0.000 0.431 33 Q N 5.359 125.069 119.800 -0.150 0.000 2.421 33 Q HA 0.249 4.589 4.340 -0.000 0.000 0.242 33 Q C 0.836 176.781 176.000 -0.091 0.000 1.024 33 Q CA -0.253 55.496 55.803 -0.090 0.000 0.891 33 Q CB 1.477 30.190 28.738 -0.041 0.000 1.222 33 Q HN 0.805 nan 8.270 nan 0.000 0.483 34 L N 0.919 122.092 121.223 -0.083 0.000 2.017 34 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 34 L C 1.236 178.074 176.870 -0.053 0.000 1.073 34 L CA 1.159 55.942 54.840 -0.095 0.000 0.745 34 L CB -0.269 41.723 42.059 -0.111 0.000 0.894 34 L HN 0.594 nan 8.230 nan 0.000 0.432 35 T N -2.766 111.808 114.554 0.033 0.000 2.918 35 T HA 0.266 4.616 4.350 -0.000 0.000 0.286 35 T C -0.258 174.470 174.700 0.046 0.000 1.026 35 T CA -0.929 61.201 62.100 0.051 0.000 1.031 35 T CB 2.263 71.233 68.868 0.170 0.000 1.046 35 T HN -0.034 nan 8.240 nan 0.000 0.479 36 K N 1.241 121.655 120.400 0.022 0.000 2.436 36 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 36 K C -0.960 175.668 176.600 0.047 0.000 0.999 36 K CA -0.179 56.117 56.287 0.015 0.000 0.980 36 K CB 0.101 32.593 32.500 -0.014 0.000 0.919 36 K HN 0.594 nan 8.250 nan 0.000 0.484 37 I N 4.427 125.020 120.570 0.039 0.000 2.436 37 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 37 I C 0.063 176.208 176.117 0.047 0.000 1.010 37 I CA -0.945 60.387 61.300 0.054 0.000 1.098 37 I CB 1.723 39.749 38.000 0.044 0.000 1.266 37 I HN 0.678 nan 8.210 nan 0.000 0.434 38 N N 3.627 122.366 118.700 0.065 0.000 2.263 38 N HA -0.001 4.739 4.740 -0.000 0.000 0.239 38 N C 0.748 176.286 175.510 0.047 0.000 1.317 38 N CA -0.165 52.920 53.050 0.058 0.000 0.909 38 N CB 0.430 38.968 38.487 0.084 0.000 1.171 38 N HN 0.554 nan 8.380 nan 0.000 0.492 39 Q N 0.408 120.232 119.800 0.042 0.000 2.364 39 Q HA -0.059 4.281 4.340 -0.000 0.000 0.207 39 Q C 0.714 176.737 176.000 0.038 0.000 0.970 39 Q CA 1.119 56.943 55.803 0.034 0.000 0.888 39 Q CB -0.121 28.635 28.738 0.030 0.000 0.951 39 Q HN 0.563 nan 8.270 nan 0.000 0.469 40 N N -1.390 117.339 118.700 0.048 0.000 2.314 40 N HA 0.076 4.816 4.740 -0.000 0.000 0.200 40 N C 0.749 176.284 175.510 0.042 0.000 1.135 40 N CA 0.785 53.863 53.050 0.046 0.000 0.835 40 N CB 0.240 38.762 38.487 0.058 0.000 0.989 40 N HN 0.246 nan 8.380 nan 0.000 0.478 41 G N 0.156 108.981 108.800 0.042 0.000 2.189 41 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 41 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 41 G C -0.065 174.856 174.900 0.035 0.000 0.975 41 G CA 0.636 45.757 45.100 0.035 0.000 0.644 41 G HN 0.402 nan 8.290 nan 0.000 0.537 42 M N 1.672 121.305 119.600 0.054 0.000 2.423 42 M HA 0.380 4.860 4.480 -0.000 0.000 0.335 42 M C -2.125 174.252 176.300 0.128 0.000 1.177 42 M CA -2.125 53.210 55.300 0.058 0.000 1.038 42 M CB 1.504 34.140 32.600 0.059 0.000 1.641 42 M HN -0.090 nan 8.290 nan 0.000 0.455 43 P HA 0.080 nan 4.420 nan 0.000 0.264 43 P C -1.103 176.366 177.300 0.283 0.000 1.193 43 P CA 0.051 63.268 63.100 0.195 0.000 0.763 43 P CB 0.361 32.172 31.700 0.185 0.000 0.810 44 A N 5.309 128.250 122.820 0.202 0.000 2.304 44 A HA 0.578 4.898 4.320 -0.000 0.000 0.301 44 A C 0.212 177.925 177.584 0.215 0.000 1.132 44 A CA -0.816 51.333 52.037 0.188 0.000 0.819 44 A CB 0.371 19.404 19.000 0.054 0.000 1.094 44 A HN 0.670 nan 8.150 nan 0.000 0.492 45 W N 0.478 121.807 121.300 0.049 0.000 2.166 45 W HA 0.495 5.155 4.660 -0.000 0.000 0.364 45 W C -0.363 176.196 176.519 0.067 0.000 1.344 45 W CA -0.323 57.050 57.345 0.046 0.000 1.471 45 W CB -0.454 28.998 29.460 -0.014 0.000 1.220 45 W HN 0.849 nan 8.180 nan 0.000 0.666 46 D N 0.513 121.016 120.400 0.172 0.000 2.697 46 D HA -0.214 4.426 4.640 -0.000 0.000 0.238 46 D C -1.006 175.214 176.300 -0.134 0.000 1.152 46 D CA 1.404 55.403 54.000 -0.003 0.000 0.666 46 D CB -0.963 39.542 40.800 -0.492 0.000 1.037 46 D HN 0.592 nan 8.370 nan 0.000 0.423 47 S N -0.284 115.388 115.700 -0.047 0.000 2.526 47 S HA 0.827 5.297 4.470 -0.000 0.000 0.293 47 S C -0.746 173.795 174.600 -0.098 0.000 1.092 47 S CA -0.161 57.989 58.200 -0.084 0.000 0.980 47 S CB 1.881 65.060 63.200 -0.035 0.000 1.048 47 S HN 0.179 nan 8.310 nan 0.000 0.483 48 T N 2.493 116.968 114.554 -0.131 0.000 2.971 48 T HA 0.737 5.087 4.350 -0.000 0.000 0.304 48 T C -0.392 174.226 174.700 -0.137 0.000 1.038 48 T CA -0.682 61.325 62.100 -0.155 0.000 1.007 48 T CB 1.554 70.305 68.868 -0.195 0.000 1.055 48 T HN 0.902 nan 8.240 nan 0.000 0.451 49 G N 2.060 110.774 108.800 -0.143 0.000 2.706 49 G HA2 0.756 4.716 3.960 -0.000 0.000 0.297 49 G HA3 0.756 4.716 3.960 -0.000 0.000 0.297 49 G C -1.541 173.277 174.900 -0.137 0.000 1.403 49 G CA -0.902 44.121 45.100 -0.128 0.000 0.954 49 G HN 0.633 nan 8.290 nan 0.000 0.500 50 R N -0.028 120.404 120.500 -0.113 0.000 2.799 50 R HA 0.805 5.145 4.340 -0.000 0.000 0.270 50 R C -1.391 174.859 176.300 -0.083 0.000 1.010 50 R CA -0.927 55.124 56.100 -0.081 0.000 0.916 50 R CB 2.523 32.810 30.300 -0.022 0.000 1.228 50 R HN 0.475 nan 8.270 nan 0.000 0.469 51 T N 1.833 116.338 114.554 -0.080 0.000 2.991 51 T HA 0.502 4.852 4.350 -0.000 0.000 0.303 51 T C -1.252 173.447 174.700 -0.002 0.000 1.015 51 T CA -0.646 61.408 62.100 -0.077 0.000 1.007 51 T CB 1.346 70.119 68.868 -0.158 0.000 1.034 51 T HN 0.126 nan 8.240 nan 0.000 0.446 52 L N 2.362 123.610 121.223 0.041 0.000 2.354 52 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 52 L C -0.674 176.262 176.870 0.110 0.000 1.005 52 L CA -1.027 53.854 54.840 0.069 0.000 0.819 52 L CB 0.999 43.059 42.059 0.001 0.000 1.311 52 L HN 0.621 nan 8.230 nan 0.000 0.423 53 Y N 1.146 121.427 120.300 -0.031 0.000 2.377 53 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 53 Y C 1.197 177.032 175.900 -0.108 0.000 1.108 53 Y CA -0.058 57.929 58.100 -0.188 0.000 1.308 53 Y CB 1.471 39.739 38.460 -0.320 0.000 1.216 53 Y HN 0.763 nan 8.280 nan 0.000 0.518 54 A N 5.535 128.012 122.820 -0.571 0.000 2.125 54 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 54 A C 0.742 178.129 177.584 -0.327 0.000 1.156 54 A CA 0.987 52.788 52.037 -0.394 0.000 0.671 54 A CB -0.451 18.327 19.000 -0.369 0.000 0.794 54 A HN 0.673 nan 8.150 nan 0.000 0.459 55 K N 0.774 120.929 120.400 -0.408 0.000 2.206 55 K HA 0.390 4.710 4.320 -0.000 0.000 0.264 55 K C -2.854 173.835 176.600 0.149 0.000 0.967 55 K CA -2.198 54.047 56.287 -0.069 0.000 0.844 55 K CB 1.686 34.208 32.500 0.036 0.000 1.099 55 K HN 0.102 nan 8.250 nan 0.000 0.441 56 P HA 0.051 nan 4.420 nan 0.000 0.274 56 P C -0.669 176.878 177.300 0.412 0.000 1.231 56 P CA -0.506 62.744 63.100 0.250 0.000 0.790 56 P CB 1.125 32.954 31.700 0.215 0.000 0.951 57 V N 1.190 121.312 119.914 0.347 0.000 2.555 57 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 57 V C -0.394 175.742 176.094 0.070 0.000 1.038 57 V CA -0.832 61.632 62.300 0.274 0.000 0.887 57 V CB 1.091 33.049 31.823 0.226 0.000 0.991 57 V HN 0.627 nan 8.190 nan 0.000 0.434 58 H N 4.286 123.090 119.070 -0.442 0.000 3.004 58 H HA 0.298 4.854 4.556 -0.000 0.000 0.267 58 H C 0.635 175.729 175.328 -0.390 0.000 1.165 58 H CA -0.410 55.012 56.048 -1.042 0.000 1.450 58 H CB 1.407 30.398 29.762 -1.285 0.000 1.488 58 H HN 0.788 nan 8.280 nan 0.000 0.478 59 I N 6.529 127.023 120.570 -0.127 0.000 2.852 59 I HA -0.007 4.163 4.170 -0.000 0.000 0.264 59 I C -0.207 176.012 176.117 0.171 0.000 1.179 59 I CA 0.467 61.811 61.300 0.073 0.000 1.480 59 I CB 0.195 38.294 38.000 0.163 0.000 1.111 59 I HN 0.566 nan 8.210 nan 0.000 0.441 60 W N -0.609 120.557 121.300 -0.222 0.000 3.153 60 W HA 0.403 5.063 4.660 -0.000 0.000 0.316 60 W C -1.977 174.399 176.519 -0.239 0.000 1.255 60 W CA -1.340 55.888 57.345 -0.196 0.000 1.192 60 W CB 0.344 29.777 29.460 -0.045 0.000 1.400 60 W HN -0.117 nan 8.180 nan 0.000 0.568 61 D N 2.475 122.795 120.400 -0.133 0.000 2.408 61 D HA 0.303 4.943 4.640 -0.000 0.000 0.243 61 D C 0.877 177.119 176.300 -0.096 0.000 1.075 61 D CA -0.457 53.404 54.000 -0.232 0.000 0.832 61 D CB 1.820 42.533 40.800 -0.146 0.000 1.162 61 D HN 0.408 nan 8.370 nan 0.000 0.515 62 M N 2.441 121.833 119.600 -0.347 0.000 2.229 62 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 62 M C 1.047 177.380 176.300 0.055 0.000 1.063 62 M CA 1.363 56.604 55.300 -0.099 0.000 1.114 62 M CB 0.188 32.658 32.600 -0.216 0.000 1.387 62 M HN 0.439 nan 8.290 nan 0.000 0.420 63 T N -0.308 114.256 114.554 0.017 0.000 2.701 63 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 63 T C 1.672 176.408 174.700 0.060 0.000 1.040 63 T CA 2.113 64.239 62.100 0.043 0.000 1.147 63 T CB -0.555 68.335 68.868 0.037 0.000 0.865 63 T HN 0.611 nan 8.240 nan 0.000 0.426 64 T N -1.363 113.227 114.554 0.060 0.000 3.065 64 T HA 0.383 4.733 4.350 -0.000 0.000 0.252 64 T C 1.819 176.573 174.700 0.089 0.000 1.099 64 T CA 0.809 62.946 62.100 0.062 0.000 1.063 64 T CB -0.139 68.754 68.868 0.042 0.000 0.948 64 T HN 0.553 nan 8.240 nan 0.000 0.506 65 G N 1.982 110.869 108.800 0.144 0.000 2.155 65 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 65 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 65 G C 0.239 175.244 174.900 0.176 0.000 0.983 65 G CA 0.528 45.746 45.100 0.195 0.000 0.676 65 G HN 1.164 nan 8.290 nan 0.000 0.528 66 T N -2.242 112.399 114.554 0.146 0.000 2.909 66 T HA 0.681 5.031 4.350 -0.000 0.000 0.289 66 T C 0.196 174.995 174.700 0.165 0.000 1.005 66 T CA -0.133 62.032 62.100 0.108 0.000 1.084 66 T CB 2.611 71.507 68.868 0.047 0.000 0.975 66 T HN 1.651 nan 8.240 nan 0.000 0.509 67 V N 0.754 120.751 119.914 0.137 0.000 2.680 67 V HA 0.857 4.977 4.120 -0.000 0.000 0.309 67 V C -0.078 176.111 176.094 0.159 0.000 1.052 67 V CA -0.926 61.486 62.300 0.188 0.000 0.908 67 V CB 1.137 33.061 31.823 0.168 0.000 1.001 67 V HN 1.423 nan 8.190 nan 0.000 0.431 68 A N 4.248 127.186 122.820 0.196 0.000 2.322 68 A HA 0.769 5.089 4.320 -0.000 0.000 0.269 68 A C 0.362 178.128 177.584 0.303 0.000 1.094 68 A CA -0.233 51.918 52.037 0.191 0.000 0.807 68 A CB 0.673 19.774 19.000 0.168 0.000 1.047 68 A HN 1.114 nan 8.150 nan 0.000 0.487 69 S N 0.150 115.960 115.700 0.183 0.000 2.525 69 S HA 0.757 5.227 4.470 -0.000 0.000 0.290 69 S C -0.698 173.996 174.600 0.156 0.000 1.152 69 S CA -0.246 58.020 58.200 0.110 0.000 1.072 69 S CB 0.487 63.667 63.200 -0.034 0.000 1.027 69 S HN 0.727 nan 8.310 nan 0.000 0.500 70 F N 0.077 120.069 119.950 0.070 0.000 2.664 70 F HA 0.844 5.371 4.527 -0.000 0.000 0.317 70 F C -0.747 174.966 175.800 -0.145 0.000 1.108 70 F CA -1.035 56.894 58.000 -0.117 0.000 0.957 70 F CB 1.374 40.323 39.000 -0.084 0.000 1.365 70 F HN 0.504 nan 8.300 nan 0.000 0.475 71 E N 0.452 120.596 120.200 -0.093 0.000 2.335 71 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 71 E C -1.978 174.530 176.600 -0.153 0.000 0.918 71 E CA -0.617 55.707 56.400 -0.127 0.000 0.765 71 E CB 2.493 32.079 29.700 -0.190 0.000 1.218 71 E HN 0.931 nan 8.360 nan 0.000 0.425 72 T N 2.802 117.347 114.554 -0.014 0.000 2.909 72 T HA 0.649 4.999 4.350 -0.000 0.000 0.299 72 T C -1.400 173.350 174.700 0.084 0.000 1.073 72 T CA -0.539 61.613 62.100 0.087 0.000 0.999 72 T CB 1.001 69.985 68.868 0.193 0.000 1.098 72 T HN 0.456 nan 8.240 nan 0.000 0.477 73 R N 2.418 123.043 120.500 0.208 0.000 2.621 73 R HA 0.743 5.083 4.340 -0.000 0.000 0.284 73 R C -1.399 175.166 176.300 0.441 0.000 0.998 73 R CA -0.738 55.449 56.100 0.145 0.000 0.895 73 R CB 1.709 32.034 30.300 0.042 0.000 1.195 73 R HN 0.648 nan 8.270 nan 0.000 0.450 74 F N -1.280 118.800 119.950 0.218 0.000 2.693 74 F HA 0.682 5.209 4.527 -0.000 0.000 0.309 74 F C -1.083 174.843 175.800 0.210 0.000 1.129 74 F CA -1.064 57.104 58.000 0.280 0.000 0.948 74 F CB 1.641 40.783 39.000 0.236 0.000 1.315 74 F HN 0.400 nan 8.300 nan 0.000 0.447 75 S N 1.511 117.495 115.700 0.473 0.000 2.521 75 S HA 0.901 5.371 4.470 -0.000 0.000 0.295 75 S C -1.204 173.721 174.600 0.542 0.000 1.098 75 S CA -0.572 57.818 58.200 0.317 0.000 0.999 75 S CB 1.845 65.169 63.200 0.207 0.000 1.034 75 S HN 1.294 nan 8.310 nan 0.000 0.483 76 F N -0.670 119.439 119.950 0.264 0.000 2.754 76 F HA 0.927 5.454 4.527 0.000 0.000 0.320 76 F C -0.873 175.102 175.800 0.291 0.000 1.156 76 F CA -0.816 57.334 58.000 0.251 0.000 0.950 76 F CB 1.173 40.259 39.000 0.144 0.000 1.388 76 F HN 0.810 nan 8.300 nan 0.000 0.485 77 S N 0.679 116.597 115.700 0.362 0.000 2.536 77 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 77 S C -1.538 173.263 174.600 0.335 0.000 1.134 77 S CA -0.663 57.692 58.200 0.259 0.000 0.897 77 S CB 1.489 64.903 63.200 0.355 0.000 1.094 77 S HN 0.811 nan 8.310 nan 0.000 0.473 78 I N 1.881 122.628 120.570 0.294 0.000 2.418 78 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 78 I C -0.274 175.913 176.117 0.117 0.000 1.008 78 I CA -0.303 61.115 61.300 0.197 0.000 1.104 78 I CB 1.846 40.017 38.000 0.286 0.000 1.264 78 I HN 0.772 nan 8.210 nan 0.000 0.438 79 E N 6.344 126.569 120.200 0.043 0.000 2.145 79 E HA 0.335 4.685 4.350 -0.000 0.000 0.270 79 E C -1.077 175.521 176.600 -0.003 0.000 0.906 79 E CA -0.596 55.819 56.400 0.024 0.000 0.761 79 E CB 1.276 30.986 29.700 0.016 0.000 1.116 79 E HN 0.512 nan 8.360 nan 0.000 0.408 80 Q N 5.364 125.167 119.800 0.006 0.000 2.560 80 Q HA 0.202 4.542 4.340 -0.000 0.000 0.238 80 Q C -1.746 174.228 176.000 -0.042 0.000 1.079 80 Q CA -1.628 54.184 55.803 0.016 0.000 0.866 80 Q CB 1.388 30.157 28.738 0.053 0.000 1.153 80 Q HN 0.476 nan 8.270 nan 0.000 0.530 81 P HA -0.133 nan 4.420 nan 0.000 0.227 81 P C -0.329 176.779 177.300 -0.320 0.000 1.161 81 P CA 0.826 63.750 63.100 -0.292 0.000 0.788 81 P CB 0.370 31.805 31.700 -0.442 0.000 0.822 82 Y N -1.008 119.304 120.300 0.020 0.000 2.344 82 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 82 Y C 2.203 178.107 175.900 0.007 0.000 1.330 82 Y CA -0.127 57.980 58.100 0.012 0.000 1.479 82 Y CB 0.243 38.708 38.460 0.008 0.000 1.428 82 Y HN -0.336 nan 8.280 nan 0.000 0.544 83 T N -0.934 113.721 114.554 0.168 0.000 3.057 83 T HA 0.358 4.708 4.350 -0.000 0.000 0.254 83 T C 0.089 174.829 174.700 0.068 0.000 0.965 83 T CA 0.526 62.676 62.100 0.084 0.000 0.978 83 T CB 0.282 69.192 68.868 0.069 0.000 1.169 83 T HN 0.683 nan 8.240 nan 0.000 0.489 84 R N 1.754 122.306 120.500 0.086 0.000 2.663 84 R HA 0.726 5.066 4.340 -0.000 0.000 0.267 84 R C -3.160 173.126 176.300 -0.022 0.000 1.038 84 R CA -1.537 54.582 56.100 0.032 0.000 0.886 84 R CB -0.507 nan 30.300 nan 0.000 1.249 84 R HN 0.120 nan 8.270 nan 0.000 0.463 85 P HA 0.475 nan 4.420 nan 0.000 0.307 85 P C -0.521 176.797 177.300 0.029 0.000 1.306 85 P CA -0.554 62.526 63.100 -0.033 0.000 0.742 85 P CB 0.353 32.004 31.700 -0.082 0.000 1.349 86 L N 1.398 122.662 121.223 0.068 0.000 2.490 86 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 86 L C -1.613 175.356 176.870 0.165 0.000 1.201 86 L CA -1.061 53.861 54.840 0.136 0.000 0.869 86 L CB -1.272 40.913 42.059 0.212 0.000 1.123 86 L HN 0.347 nan 8.230 nan 0.000 0.484 87 P HA 0.447 nan 4.420 nan 0.000 0.274 87 P C -1.323 176.118 177.300 0.235 0.000 1.237 87 P CA -0.431 62.780 63.100 0.186 0.000 0.793 87 P CB 1.497 33.297 31.700 0.167 0.000 0.977 88 A N 0.765 123.700 122.820 0.192 0.000 2.586 88 A HA 0.413 4.733 4.320 -0.000 0.000 0.291 88 A C -0.229 177.502 177.584 0.245 0.000 1.062 88 A CA -0.449 51.700 52.037 0.186 0.000 0.666 88 A CB 0.647 19.600 19.000 -0.079 0.000 1.281 88 A HN 0.471 nan 8.150 nan 0.000 0.421 89 D N -0.484 120.066 120.400 0.251 0.000 2.469 89 D HA 0.417 5.057 4.640 -0.000 0.000 0.240 89 D C 0.799 177.232 176.300 0.223 0.000 1.087 89 D CA 1.581 55.702 54.000 0.201 0.000 0.876 89 D CB 1.480 42.361 40.800 0.135 0.000 1.160 89 D HN 1.439 nan 8.370 nan 0.000 0.497 90 G N 0.807 109.756 108.800 0.247 0.000 2.347 90 G HA2 0.245 4.205 3.960 -0.000 0.000 0.341 90 G HA3 0.245 4.205 3.960 -0.000 0.000 0.341 90 G C -1.883 173.012 174.900 -0.008 0.000 1.287 90 G CA -0.496 44.747 45.100 0.238 0.000 0.984 90 G HN 0.153 nan 8.290 nan 0.000 0.526 91 L N -2.347 118.928 121.223 0.087 0.000 2.376 91 L HA 1.003 5.343 4.340 -0.000 0.000 0.258 91 L C -0.099 176.834 176.870 0.106 0.000 1.013 91 L CA -1.430 53.394 54.840 -0.026 0.000 0.822 91 L CB 1.814 43.811 42.059 -0.103 0.000 1.388 91 L HN 1.333 nan 8.230 nan 0.000 0.413 92 V N -0.469 119.477 119.914 0.052 0.000 3.049 92 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 92 V C -1.063 175.135 176.094 0.173 0.000 1.148 92 V CA -0.493 61.903 62.300 0.160 0.000 0.990 92 V CB 1.713 33.581 31.823 0.075 0.000 1.039 92 V HN 0.887 nan 8.190 nan 0.000 0.430 93 F N 5.359 125.399 119.950 0.149 0.000 2.427 93 F HA 0.889 5.416 4.527 0.000 0.000 0.346 93 F C -0.903 175.014 175.800 0.194 0.000 1.120 93 F CA -1.286 56.747 58.000 0.056 0.000 1.033 93 F CB 1.256 40.378 39.000 0.204 0.000 1.126 93 F HN 0.595 nan 8.300 nan 0.000 0.462 94 F N 4.337 123.743 119.950 -0.906 0.000 2.629 94 F HA 0.838 5.365 4.527 -0.000 0.000 0.316 94 F C -1.793 173.563 175.800 -0.739 0.000 1.081 94 F CA -1.760 55.824 58.000 -0.693 0.000 0.954 94 F CB 1.677 40.431 39.000 -0.411 0.000 1.337 94 F HN 0.362 nan 8.300 nan 0.000 0.474 95 M N 1.614 121.013 119.600 -0.335 0.000 2.393 95 M HA 0.757 5.237 4.480 -0.000 0.000 0.299 95 M C -0.352 175.942 176.300 -0.009 0.000 1.103 95 M CA -0.473 54.659 55.300 -0.279 0.000 0.910 95 M CB 2.356 34.812 32.600 -0.241 0.000 1.659 95 M HN 1.128 nan 8.290 nan 0.000 0.445 96 G N 1.913 110.728 108.800 0.025 0.000 2.554 96 G HA2 0.621 4.581 3.960 -0.000 0.000 0.306 96 G HA3 0.621 4.581 3.960 -0.000 0.000 0.306 96 G C -3.456 171.498 174.900 0.091 0.000 1.320 96 G CA -0.977 44.179 45.100 0.094 0.000 0.800 96 G HN 0.308 nan 8.290 nan 0.000 0.481 97 P HA 0.183 nan 4.420 nan 0.000 0.264 97 P C 0.764 178.108 177.300 0.073 0.000 1.183 97 P CA 0.236 63.391 63.100 0.092 0.000 0.763 97 P CB 0.397 32.145 31.700 0.079 0.000 0.807 98 T N 0.449 115.046 114.554 0.071 0.000 2.855 98 T HA 0.082 4.432 4.350 -0.000 0.000 0.314 98 T C 0.415 175.126 174.700 0.019 0.000 1.077 98 T CA -0.579 61.548 62.100 0.045 0.000 1.095 98 T CB -0.018 68.873 68.868 0.038 0.000 0.987 98 T HN 0.399 nan 8.240 nan 0.000 0.546 99 K N -0.411 119.991 120.400 0.002 0.000 3.071 99 K HA -0.148 4.172 4.320 -0.000 0.000 0.265 99 K C 0.389 176.987 176.600 -0.003 0.000 1.060 99 K CA 0.991 57.271 56.287 -0.012 0.000 0.767 99 K CB -2.646 29.839 32.500 -0.026 0.000 1.241 99 K HN 1.065 nan 8.250 nan 0.000 0.486 100 S N -0.398 115.311 115.700 0.016 0.000 2.632 100 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 100 S C 0.207 174.803 174.600 -0.006 0.000 1.260 100 S CA -0.766 57.441 58.200 0.011 0.000 1.010 100 S CB 2.339 65.561 63.200 0.036 0.000 0.965 100 S HN 0.086 nan 8.310 nan 0.000 0.534 101 K N 0.721 121.102 120.400 -0.032 0.000 2.295 101 K HA 0.668 4.988 4.320 -0.000 0.000 0.239 101 K C -2.941 173.608 176.600 -0.086 0.000 0.991 101 K CA -2.455 53.802 56.287 -0.051 0.000 0.845 101 K CB 0.270 32.739 32.500 -0.051 0.000 1.197 101 K HN 0.371 nan 8.250 nan 0.000 0.441 102 P HA 0.070 nan 4.420 nan 0.000 0.265 102 P C -0.882 176.329 177.300 -0.147 0.000 1.193 102 P CA 0.186 63.197 63.100 -0.148 0.000 0.765 102 P CB 0.722 32.342 31.700 -0.134 0.000 0.823 103 A N 3.441 126.148 122.820 -0.188 0.000 3.204 103 A HA 0.296 4.616 4.320 -0.000 0.000 0.197 103 A C 0.144 177.648 177.584 -0.133 0.000 1.915 103 A CA -0.090 51.857 52.037 -0.150 0.000 0.878 103 A CB -0.105 18.787 19.000 -0.179 0.000 1.868 103 A HN 0.445 nan 8.150 nan 0.000 0.685 104 Q N -0.086 119.652 119.800 -0.104 0.000 2.373 104 Q HA 0.375 4.715 4.340 -0.000 0.000 0.255 104 Q C 0.586 176.572 176.000 -0.023 0.000 0.980 104 Q CA 0.597 56.368 55.803 -0.054 0.000 0.882 104 Q CB 0.884 29.594 28.738 -0.045 0.000 1.249 104 Q HN 0.793 nan 8.270 nan 0.000 0.438 105 G N 0.673 109.369 108.800 -0.173 0.000 2.582 105 G HA2 0.297 4.257 3.960 -0.000 0.000 0.232 105 G HA3 0.297 4.257 3.960 -0.000 0.000 0.232 105 G C -0.632 174.186 174.900 -0.137 0.000 1.458 105 G CA -0.138 44.784 45.100 -0.297 0.000 1.062 105 G HN 0.629 nan 8.290 nan 0.000 0.566 106 Y N -1.478 118.852 120.300 0.049 0.000 2.896 106 Y HA -0.315 4.235 4.550 -0.000 0.000 0.466 106 Y C 2.425 178.332 175.900 0.012 0.000 1.196 106 Y CA 0.828 58.936 58.100 0.013 0.000 2.514 106 Y CB -1.679 36.790 38.460 0.015 0.000 1.231 106 Y HN 0.798 nan 8.280 nan 0.000 0.632 107 G N -1.295 107.613 108.800 0.180 0.000 2.501 107 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 107 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 107 G C 0.874 175.854 174.900 0.133 0.000 1.114 107 G CA 1.285 46.487 45.100 0.169 0.000 0.757 107 G HN 0.559 nan 8.290 nan 0.000 0.559 108 Y N -0.270 120.216 120.300 0.310 0.000 2.529 108 Y HA 0.325 4.875 4.550 -0.000 0.000 0.290 108 Y C 1.714 177.648 175.900 0.056 0.000 1.177 108 Y CA -0.701 57.496 58.100 0.162 0.000 1.305 108 Y CB -0.078 38.436 38.460 0.090 0.000 1.047 108 Y HN 0.017 nan 8.280 nan 0.000 0.522 109 L N -0.446 120.847 121.223 0.116 0.000 4.312 109 L HA -0.377 3.963 4.340 -0.000 0.000 0.427 109 L C 1.472 178.248 176.870 -0.157 0.000 1.149 109 L CA 0.882 55.709 54.840 -0.023 0.000 0.978 109 L CB -2.055 40.000 42.059 -0.005 0.000 1.963 109 L HN 0.522 nan 8.230 nan 0.000 0.970 110 G N 0.193 108.908 108.800 -0.142 0.000 2.162 110 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 110 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 110 G C 0.541 175.192 174.900 -0.415 0.000 0.976 110 G CA 0.623 45.575 45.100 -0.247 0.000 0.655 110 G HN 0.856 nan 8.290 nan 0.000 0.533 111 I N -4.556 115.700 120.570 -0.522 0.000 4.327 111 I HA 0.653 4.823 4.170 -0.000 0.000 0.331 111 I C 0.095 175.620 176.117 -0.986 0.000 1.348 111 I CA -0.573 60.198 61.300 -0.882 0.000 1.152 111 I CB 0.292 37.527 38.000 -1.275 0.000 1.151 111 I HN -0.068 nan 8.210 nan 0.000 0.410 112 F N 1.095 120.857 119.950 -0.313 0.000 2.620 112 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 112 F C 0.907 176.533 175.800 -0.291 0.000 1.069 112 F CA -0.990 56.762 58.000 -0.413 0.000 0.953 112 F CB 1.062 39.792 39.000 -0.449 0.000 1.322 112 F HN -0.233 nan 8.300 nan 0.000 0.479 113 N N 0.231 118.930 118.700 -0.001 0.000 2.348 113 N HA 0.069 4.809 4.740 -0.000 0.000 0.183 113 N C -0.578 174.582 175.510 -0.584 0.000 1.094 113 N CA 0.350 53.268 53.050 -0.221 0.000 0.885 113 N CB 0.199 38.675 38.487 -0.018 0.000 1.065 113 N HN 0.737 nan 8.380 nan 0.000 0.472 114 N N -1.404 117.006 118.700 -0.484 0.000 3.243 114 N HA 0.118 4.858 4.740 -0.000 0.000 0.280 114 N C -0.256 175.124 175.510 -0.216 0.000 1.545 114 N CA -0.590 52.181 53.050 -0.464 0.000 0.854 114 N CB 0.383 38.779 38.487 -0.152 0.000 1.612 114 N HN -0.189 nan 8.380 nan 0.000 0.577 115 S N -3.454 112.202 115.700 -0.073 0.000 2.597 115 S HA 0.336 4.806 4.470 -0.000 0.000 0.224 115 S C 0.523 175.012 174.600 -0.186 0.000 0.955 115 S CA -0.173 57.870 58.200 -0.262 0.000 0.933 115 S CB -1.089 61.991 63.200 -0.201 0.000 0.788 115 S HN 0.888 nan 8.310 nan 0.000 0.488 116 K N 1.256 121.599 120.400 -0.094 0.000 2.118 116 K HA 0.487 4.807 4.320 -0.000 0.000 0.267 116 K C -0.272 176.304 176.600 -0.039 0.000 0.991 116 K CA -0.938 55.319 56.287 -0.051 0.000 0.916 116 K CB 0.202 32.690 32.500 -0.020 0.000 1.041 116 K HN 0.553 nan 8.250 nan 0.000 0.455 117 Q N 1.693 121.468 119.800 -0.041 0.000 2.323 117 Q HA 0.208 4.548 4.340 -0.000 0.000 0.257 117 Q C -1.193 174.824 176.000 0.028 0.000 1.022 117 Q CA -0.103 55.691 55.803 -0.016 0.000 0.919 117 Q CB 0.503 29.225 28.738 -0.026 0.000 1.220 117 Q HN 0.675 nan 8.270 nan 0.000 0.427 118 D N 3.310 123.773 120.400 0.104 0.000 2.469 118 D HA 0.168 4.808 4.640 -0.000 0.000 0.251 118 D C -0.082 176.253 176.300 0.058 0.000 1.173 118 D CA -0.407 53.591 54.000 -0.004 0.000 0.882 118 D CB 0.788 41.442 40.800 -0.244 0.000 1.129 118 D HN 0.716 nan 8.370 nan 0.000 0.549 119 N N 1.426 120.152 118.700 0.042 0.000 2.503 119 N HA -0.185 4.555 4.740 -0.000 0.000 0.189 119 N C 1.370 176.917 175.510 0.061 0.000 1.048 119 N CA 0.354 53.445 53.050 0.069 0.000 0.905 119 N CB 0.239 38.753 38.487 0.045 0.000 0.951 119 N HN 0.237 nan 8.380 nan 0.000 0.446 120 S N -0.305 115.384 115.700 -0.018 0.000 2.453 120 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 120 S C 1.453 176.049 174.600 -0.007 0.000 1.005 120 S CA 0.639 58.808 58.200 -0.052 0.000 0.949 120 S CB -0.159 62.950 63.200 -0.152 0.000 0.774 120 S HN 0.324 nan 8.310 nan 0.000 0.510 121 Y N 1.476 121.818 120.300 0.069 0.000 2.224 121 Y HA 0.029 4.579 4.550 0.000 0.000 0.289 121 Y C 1.546 177.498 175.900 0.087 0.000 1.146 121 Y CA 1.246 59.404 58.100 0.097 0.000 1.182 121 Y CB -0.515 38.070 38.460 0.209 0.000 0.983 121 Y HN 0.362 nan 8.280 nan 0.000 0.524 122 Q N 0.221 120.177 119.800 0.261 0.000 2.453 122 Q HA -0.200 4.140 4.340 -0.000 0.000 0.294 122 Q C -0.616 175.487 176.000 0.172 0.000 1.295 122 Q CA 0.847 56.762 55.803 0.187 0.000 0.853 122 Q CB -2.271 26.563 28.738 0.160 0.000 1.193 122 Q HN 0.256 nan 8.270 nan 0.000 0.461 123 T N 0.836 115.506 114.554 0.193 0.000 2.824 123 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 123 T C -0.877 173.904 174.700 0.136 0.000 0.993 123 T CA -0.675 61.494 62.100 0.114 0.000 0.967 123 T CB 1.551 70.395 68.868 -0.041 0.000 0.960 123 T HN 0.254 nan 8.240 nan 0.000 0.441 124 L N 2.914 124.195 121.223 0.096 0.000 2.341 124 L HA 0.898 5.238 4.340 -0.000 0.000 0.278 124 L C -0.181 176.758 176.870 0.116 0.000 1.005 124 L CA 0.033 54.945 54.840 0.120 0.000 0.818 124 L CB 1.286 43.408 42.059 0.105 0.000 1.259 124 L HN 0.777 nan 8.230 nan 0.000 0.418 125 G N 3.533 112.434 108.800 0.169 0.000 2.667 125 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 125 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 125 G C -1.997 173.041 174.900 0.230 0.000 1.377 125 G CA -0.556 44.653 45.100 0.182 0.000 0.964 125 G HN 0.449 nan 8.290 nan 0.000 0.493 126 V N 1.870 121.966 119.914 0.304 0.000 2.326 126 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 126 V C 0.073 176.196 176.094 0.048 0.000 1.015 126 V CA -0.711 61.711 62.300 0.204 0.000 0.823 126 V CB 0.709 32.736 31.823 0.340 0.000 1.009 126 V HN 0.932 nan 8.190 nan 0.000 0.436 127 E N 3.999 124.130 120.200 -0.115 0.000 2.248 127 E HA 0.649 4.999 4.350 -0.000 0.000 0.272 127 E C -1.462 174.790 176.600 -0.580 0.000 1.008 127 E CA -0.713 55.591 56.400 -0.159 0.000 0.856 127 E CB 1.564 31.282 29.700 0.029 0.000 1.120 127 E HN 0.407 nan 8.360 nan 0.000 0.397 128 F N 1.273 121.293 119.950 0.117 0.000 2.564 128 F HA 0.213 4.740 4.527 0.000 0.000 0.361 128 F C -0.329 175.552 175.800 0.135 0.000 1.161 128 F CA -0.951 57.156 58.000 0.179 0.000 1.198 128 F CB 1.094 40.162 39.000 0.115 0.000 1.424 128 F HN 0.429 nan 8.300 nan 0.000 0.517 129 D N 1.378 121.785 120.400 0.011 0.000 2.312 129 D HA 0.133 4.773 4.640 -0.000 0.000 0.252 129 D C 1.065 177.297 176.300 -0.112 0.000 1.150 129 D CA 0.253 54.174 54.000 -0.132 0.000 0.870 129 D CB 1.528 42.021 40.800 -0.512 0.000 1.153 129 D HN 0.547 nan 8.370 nan 0.000 0.457 130 T N 0.740 115.335 114.554 0.069 0.000 3.054 130 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 130 T C 0.334 175.115 174.700 0.135 0.000 1.035 130 T CA -0.430 61.723 62.100 0.089 0.000 0.941 130 T CB -0.040 68.935 68.868 0.178 0.000 1.026 130 T HN 0.222 nan 8.240 nan 0.000 0.533 131 F N 1.610 121.556 119.950 -0.006 0.000 2.540 131 F HA 0.670 5.197 4.527 -0.000 0.000 0.317 131 F C -0.467 175.308 175.800 -0.041 0.000 1.104 131 F CA -1.228 56.760 58.000 -0.020 0.000 0.913 131 F CB 2.366 41.356 39.000 -0.016 0.000 1.170 131 F HN -0.075 nan 8.300 nan 0.000 0.450 132 S N 4.791 119.955 115.700 -0.893 0.000 2.399 132 S HA 0.370 4.840 4.470 -0.000 0.000 0.301 132 S C -0.312 173.878 174.600 -0.683 0.000 1.093 132 S CA -0.451 57.402 58.200 -0.579 0.000 1.077 132 S CB -0.487 62.447 63.200 -0.443 0.000 0.980 132 S HN 0.748 nan 8.310 nan 0.000 0.494 133 N N 2.768 121.161 118.700 -0.512 0.000 2.418 133 N HA 0.378 5.118 4.740 -0.000 0.000 0.283 133 N C 1.718 176.812 175.510 -0.694 0.000 1.267 133 N CA 0.158 52.776 53.050 -0.719 0.000 0.975 133 N CB 0.057 37.589 38.487 -1.593 0.000 1.167 133 N HN 0.638 nan 8.380 nan 0.000 0.581 134 Q N -0.199 119.267 119.800 -0.556 0.000 2.170 134 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 134 Q C 1.485 177.441 176.000 -0.074 0.000 0.976 134 Q CA 2.236 57.912 55.803 -0.212 0.000 0.858 134 Q CB -1.229 27.473 28.738 -0.060 0.000 0.907 134 Q HN 0.878 nan 8.270 nan 0.000 0.433 135 W N 0.109 121.414 121.300 0.009 0.000 3.290 135 W HA 0.420 5.080 4.660 -0.000 0.000 0.287 135 W C -0.623 175.888 176.519 -0.013 0.000 1.288 135 W CA -0.519 56.827 57.345 0.000 0.000 1.725 135 W CB 0.318 29.783 29.460 0.008 0.000 1.103 135 W HN 0.023 nan 8.180 nan 0.000 0.670 136 D N 2.434 122.732 120.400 -0.170 0.000 2.332 136 D HA 0.247 4.887 4.640 -0.000 0.000 0.252 136 D C -1.921 174.305 176.300 -0.124 0.000 1.050 136 D CA -1.493 52.465 54.000 -0.071 0.000 0.970 136 D CB 1.101 41.860 40.800 -0.069 0.000 1.141 136 D HN -0.174 nan 8.370 nan 0.000 0.485 137 P HA 0.189 nan 4.420 nan 0.000 0.274 137 P C -2.181 175.030 177.300 -0.149 0.000 1.256 137 P CA -1.129 61.870 63.100 -0.167 0.000 0.795 137 P CB 0.406 31.973 31.700 -0.223 0.000 1.038 138 P HA -0.115 nan 4.420 nan 0.000 0.216 138 P C 0.061 177.308 177.300 -0.088 0.000 1.150 138 P CA 1.542 64.579 63.100 -0.105 0.000 0.837 138 P CB -0.051 31.601 31.700 -0.079 0.000 0.786 139 Q N 0.070 119.833 119.800 -0.061 0.000 2.313 139 Q HA 0.355 4.695 4.340 -0.000 0.000 0.266 139 Q C -0.233 175.806 176.000 0.066 0.000 0.989 139 Q CA -0.061 55.730 55.803 -0.021 0.000 0.890 139 Q CB 0.498 29.232 28.738 -0.007 0.000 1.200 139 Q HN 0.010 nan 8.270 nan 0.000 0.396 140 V N -0.520 119.398 119.914 0.006 0.000 2.971 140 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 140 V C -2.563 173.438 176.094 -0.154 0.000 1.130 140 V CA -2.305 59.986 62.300 -0.014 0.000 0.964 140 V CB 1.727 33.522 31.823 -0.047 0.000 1.029 140 V HN 0.723 nan 8.190 nan 0.000 0.427 141 P HA 0.461 nan 4.420 nan 0.000 0.276 141 P C -1.204 175.893 177.300 -0.338 0.000 1.252 141 P CA 0.183 63.033 63.100 -0.417 0.000 0.802 141 P CB 0.662 31.941 31.700 -0.703 0.000 1.035 142 H N -1.077 118.014 119.070 0.035 0.000 3.012 142 H HA 0.515 5.071 4.556 -0.000 0.000 0.367 142 H C -0.959 174.590 175.328 0.367 0.000 1.211 142 H CA -1.039 55.156 56.048 0.245 0.000 1.139 142 H CB 0.831 30.656 29.762 0.105 0.000 1.838 142 H HN 0.196 nan 8.280 nan 0.000 0.550 143 I N 1.381 122.195 120.570 0.406 0.000 2.440 143 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 143 I C 0.600 176.792 176.117 0.124 0.000 0.995 143 I CA -0.261 61.056 61.300 0.027 0.000 1.306 143 I CB 1.714 39.675 38.000 -0.065 0.000 1.407 143 I HN 0.773 nan 8.210 nan 0.000 0.501 144 G N 6.071 114.880 108.800 0.014 0.000 2.682 144 G HA2 0.664 4.624 3.960 -0.000 0.000 0.300 144 G HA3 0.664 4.624 3.960 -0.000 0.000 0.300 144 G C -1.125 173.813 174.900 0.063 0.000 1.391 144 G CA -0.512 44.657 45.100 0.114 0.000 0.990 144 G HN 0.455 nan 8.290 nan 0.000 0.501 145 I N 2.096 122.721 120.570 0.092 0.000 2.307 145 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 145 I C -0.913 175.271 176.117 0.112 0.000 1.021 145 I CA -0.696 60.670 61.300 0.110 0.000 1.224 145 I CB 1.514 39.583 38.000 0.115 0.000 1.376 145 I HN 0.234 nan 8.210 nan 0.000 0.470 146 D N 6.885 127.367 120.400 0.137 0.000 2.303 146 D HA 0.327 4.967 4.640 -0.000 0.000 0.236 146 D C -0.443 175.948 176.300 0.152 0.000 1.068 146 D CA -0.168 53.914 54.000 0.136 0.000 0.830 146 D CB 2.442 43.370 40.800 0.214 0.000 1.109 146 D HN 0.049 nan 8.370 nan 0.000 0.496 147 V N 3.873 123.845 119.914 0.097 0.000 2.305 147 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 147 V C 0.371 176.517 176.094 0.086 0.000 1.020 147 V CA -0.867 61.496 62.300 0.104 0.000 0.811 147 V CB 0.464 32.334 31.823 0.078 0.000 1.031 147 V HN 0.555 nan 8.190 nan 0.000 0.439 148 N N 1.832 120.632 118.700 0.168 0.000 2.741 148 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 148 N C 0.012 175.491 175.510 -0.052 0.000 1.112 148 N CA 1.573 54.745 53.050 0.203 0.000 0.750 148 N CB -0.596 38.004 38.487 0.189 0.000 1.119 148 N HN 0.831 nan 8.380 nan 0.000 0.561 149 S N -0.967 114.465 115.700 -0.446 0.000 2.580 149 S HA 0.402 4.872 4.470 -0.000 0.000 0.281 149 S C 0.322 174.285 174.600 -1.063 0.000 1.129 149 S CA -0.679 57.011 58.200 -0.849 0.000 0.862 149 S CB 0.907 63.895 63.200 -0.354 0.000 1.090 149 S HN 0.033 nan 8.310 nan 0.000 0.451 150 I N 2.996 122.823 120.570 -1.239 0.000 3.001 150 I HA 0.261 4.431 4.170 -0.000 0.000 0.268 150 I C 1.142 177.014 176.117 -0.409 0.000 1.267 150 I CA 0.814 61.679 61.300 -0.726 0.000 1.472 150 I CB -0.272 37.273 38.000 -0.758 0.000 1.089 150 I HN 0.618 nan 8.210 nan 0.000 0.468 151 R N 0.917 121.186 120.500 -0.384 0.000 2.308 151 R HA 0.251 4.591 4.340 -0.000 0.000 0.325 151 R C -0.043 176.238 176.300 -0.031 0.000 1.161 151 R CA -0.108 55.934 56.100 -0.097 0.000 1.022 151 R CB 0.132 30.396 30.300 -0.059 0.000 1.091 151 R HN 0.215 nan 8.270 nan 0.000 0.497 152 S N 4.466 120.197 115.700 0.051 0.000 2.558 152 S HA -0.056 4.414 4.470 -0.000 0.000 0.287 152 S C 1.596 176.220 174.600 0.041 0.000 1.321 152 S CA -0.157 58.080 58.200 0.060 0.000 1.048 152 S CB 0.425 63.687 63.200 0.103 0.000 0.844 152 S HN 0.750 nan 8.310 nan 0.000 0.512 153 I N -1.838 118.758 120.570 0.044 0.000 3.226 153 I HA 0.374 4.544 4.170 -0.000 0.000 0.277 153 I C 0.447 176.590 176.117 0.044 0.000 1.243 153 I CA 0.432 61.756 61.300 0.039 0.000 1.459 153 I CB 0.079 38.105 38.000 0.043 0.000 1.093 153 I HN 0.262 nan 8.210 nan 0.000 0.453 154 K N 0.408 120.841 120.400 0.054 0.000 2.542 154 K HA 0.580 4.900 4.320 -0.000 0.000 0.259 154 K C -1.242 175.395 176.600 0.062 0.000 0.932 154 K CA -0.364 55.956 56.287 0.055 0.000 0.820 154 K CB 2.344 34.884 32.500 0.066 0.000 1.345 154 K HN 0.022 nan 8.250 nan 0.000 0.432 155 T N 2.195 116.779 114.554 0.049 0.000 2.903 155 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 155 T C -1.864 172.886 174.700 0.083 0.000 1.093 155 T CA -0.463 61.669 62.100 0.053 0.000 1.002 155 T CB 1.509 70.339 68.868 -0.063 0.000 1.127 155 T HN 0.463 nan 8.240 nan 0.000 0.488 156 Q N 2.816 122.704 119.800 0.147 0.000 2.309 156 Q HA 0.447 4.787 4.340 -0.000 0.000 0.254 156 Q C -2.977 173.180 176.000 0.262 0.000 0.938 156 Q CA -1.651 54.260 55.803 0.180 0.000 0.789 156 Q CB 1.782 30.630 28.738 0.183 0.000 1.313 156 Q HN 0.222 nan 8.270 nan 0.000 0.438 157 P HA 0.325 nan 4.420 nan 0.000 0.271 157 P C -1.177 176.245 177.300 0.203 0.000 1.218 157 P CA 0.001 63.218 63.100 0.195 0.000 0.780 157 P CB 0.277 32.043 31.700 0.110 0.000 0.901 158 F N -0.964 118.911 119.950 -0.125 0.000 2.645 158 F HA 0.655 5.182 4.527 -0.000 0.000 0.310 158 F C -0.989 174.694 175.800 -0.194 0.000 1.102 158 F CA -1.586 56.100 58.000 -0.524 0.000 0.952 158 F CB 1.255 39.592 39.000 -1.106 0.000 1.326 158 F HN 0.034 nan 8.300 nan 0.000 0.456 159 Q N 2.145 121.953 119.800 0.013 0.000 2.274 159 Q HA 0.489 4.829 4.340 -0.000 0.000 0.256 159 Q C -1.218 174.854 176.000 0.121 0.000 0.927 159 Q CA -0.593 55.246 55.803 0.061 0.000 0.939 159 Q CB 1.460 30.321 28.738 0.205 0.000 1.201 159 Q HN 0.787 nan 8.270 nan 0.000 0.426 160 L N 3.608 124.803 121.223 -0.046 0.000 2.319 160 L HA 0.254 4.594 4.340 -0.000 0.000 0.280 160 L C -0.580 176.222 176.870 -0.114 0.000 1.099 160 L CA 0.599 55.472 54.840 0.055 0.000 0.828 160 L CB 0.829 42.902 42.059 0.022 0.000 1.150 160 L HN 0.580 nan 8.230 nan 0.000 0.442 161 D N 3.952 124.109 120.400 -0.404 0.000 2.524 161 D HA 0.041 4.681 4.640 -0.000 0.000 0.222 161 D C -0.294 175.898 176.300 -0.179 0.000 1.142 161 D CA -0.280 53.436 54.000 -0.473 0.000 0.973 161 D CB 0.187 40.375 40.800 -1.019 0.000 1.025 161 D HN 0.530 nan 8.370 nan 0.000 0.519 162 N N 0.774 119.431 118.700 -0.071 0.000 2.142 162 N HA -0.108 4.632 4.740 -0.000 0.000 0.282 162 N C 1.367 176.881 175.510 0.007 0.000 1.342 162 N CA 1.574 54.621 53.050 -0.005 0.000 0.831 162 N CB 0.189 38.668 38.487 -0.012 0.000 1.083 162 N HN 0.633 nan 8.380 nan 0.000 0.492 163 G N 1.858 110.689 108.800 0.052 0.000 2.205 163 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 163 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 163 G C -0.082 174.862 174.900 0.074 0.000 0.980 163 G CA 0.178 45.315 45.100 0.062 0.000 0.632 163 G HN 0.628 nan 8.290 nan 0.000 0.533 164 Q N 0.074 119.918 119.800 0.073 0.000 2.260 164 Q HA 0.575 4.915 4.340 -0.000 0.000 0.242 164 Q C 0.572 176.673 176.000 0.167 0.000 0.932 164 Q CA -0.536 55.322 55.803 0.093 0.000 0.891 164 Q CB 1.761 30.522 28.738 0.038 0.000 1.222 164 Q HN 0.251 nan 8.270 nan 0.000 0.453 165 V N 1.335 121.297 119.914 0.080 0.000 2.530 165 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 165 V C 0.070 176.101 176.094 -0.105 0.000 1.048 165 V CA -0.377 61.915 62.300 -0.014 0.000 0.997 165 V CB 0.907 32.665 31.823 -0.108 0.000 0.987 165 V HN 0.810 nan 8.190 nan 0.000 0.477 166 A N 5.114 127.657 122.820 -0.463 0.000 2.337 166 A HA 0.752 5.072 4.320 -0.000 0.000 0.329 166 A C -0.335 176.922 177.584 -0.544 0.000 1.146 166 A CA -0.820 50.736 52.037 -0.800 0.000 0.800 166 A CB 0.792 18.907 19.000 -1.474 0.000 1.220 166 A HN 0.746 nan 8.150 nan 0.000 0.472 167 N N 0.580 119.039 118.700 -0.402 0.000 2.400 167 N HA 0.557 5.297 4.740 -0.000 0.000 0.288 167 N C -1.167 174.151 175.510 -0.321 0.000 1.024 167 N CA -0.209 52.681 53.050 -0.267 0.000 0.894 167 N CB 1.926 40.316 38.487 -0.161 0.000 1.173 167 N HN 0.315 nan 8.380 nan 0.000 0.487 168 V N 1.724 121.394 119.914 -0.407 0.000 2.604 168 V HA 0.532 4.652 4.120 -0.000 0.000 0.305 168 V C -0.309 175.556 176.094 -0.382 0.000 1.043 168 V CA -0.753 61.254 62.300 -0.489 0.000 0.888 168 V CB 2.297 33.525 31.823 -0.991 0.000 0.995 168 V HN 0.299 nan 8.190 nan 0.000 0.429 169 V N 5.805 125.585 119.914 -0.223 0.000 2.525 169 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 169 V C -0.622 175.399 176.094 -0.122 0.000 1.034 169 V CA -0.308 61.896 62.300 -0.159 0.000 0.863 169 V CB 1.843 33.590 31.823 -0.127 0.000 0.999 169 V HN 0.701 nan 8.190 nan 0.000 0.423 170 I N 4.724 125.229 120.570 -0.109 0.000 2.418 170 I HA 0.567 4.737 4.170 -0.000 0.000 0.287 170 I C -0.342 175.697 176.117 -0.131 0.000 1.008 170 I CA -0.486 60.776 61.300 -0.065 0.000 1.104 170 I CB 1.885 39.898 38.000 0.022 0.000 1.264 170 I HN 0.512 nan 8.210 nan 0.000 0.438 171 K N 5.489 125.718 120.400 -0.286 0.000 2.422 171 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 171 K C -1.997 174.396 176.600 -0.346 0.000 0.933 171 K CA -0.711 55.330 56.287 -0.411 0.000 0.798 171 K CB 2.388 34.513 32.500 -0.626 0.000 1.238 171 K HN 0.471 nan 8.250 nan 0.000 0.428 172 Y N 2.806 122.733 120.300 -0.622 0.000 2.326 172 Y HA 0.314 4.864 4.550 -0.000 0.000 0.329 172 Y C -1.340 174.361 175.900 -0.332 0.000 0.973 172 Y CA -0.888 56.874 58.100 -0.564 0.000 1.162 172 Y CB 1.405 39.133 38.460 -1.221 0.000 1.147 172 Y HN 0.564 nan 8.280 nan 0.000 0.456 173 D N 5.423 125.404 120.400 -0.699 0.000 2.317 173 D HA 0.311 4.951 4.640 -0.000 0.000 0.234 173 D C 0.583 176.423 176.300 -0.767 0.000 1.112 173 D CA 0.143 53.832 54.000 -0.519 0.000 0.840 173 D CB 2.092 42.727 40.800 -0.275 0.000 1.078 173 D HN 0.821 nan 8.370 nan 0.000 0.486 174 A N 2.320 124.851 122.820 -0.481 0.000 1.933 174 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 174 A C 2.182 179.652 177.584 -0.191 0.000 1.175 174 A CA 1.208 53.080 52.037 -0.275 0.000 0.628 174 A CB -0.096 18.890 19.000 -0.024 0.000 0.814 174 A HN 0.475 nan 8.150 nan 0.000 0.444 175 S N 0.279 115.880 115.700 -0.166 0.000 2.383 175 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 175 S C 2.008 176.536 174.600 -0.119 0.000 1.030 175 S CA 1.815 59.947 58.200 -0.113 0.000 1.002 175 S CB -0.264 62.877 63.200 -0.098 0.000 0.829 175 S HN 0.888 nan 8.310 nan 0.000 0.467 176 S N -0.287 115.311 115.700 -0.171 0.000 2.539 176 S HA 0.324 4.794 4.470 -0.000 0.000 0.221 176 S C 0.301 174.816 174.600 -0.142 0.000 0.987 176 S CA -0.392 57.723 58.200 -0.140 0.000 0.929 176 S CB -0.177 62.937 63.200 -0.143 0.000 0.832 176 S HN 0.401 nan 8.310 nan 0.000 0.492 177 K N 0.352 120.623 120.400 -0.215 0.000 3.069 177 K HA -0.155 4.165 4.320 -0.000 0.000 0.267 177 K C -0.682 175.890 176.600 -0.045 0.000 1.082 177 K CA 0.454 56.681 56.287 -0.100 0.000 0.782 177 K CB -2.009 30.519 32.500 0.047 0.000 1.230 177 K HN 0.529 nan 8.250 nan 0.000 0.488 178 L N 1.438 122.511 121.223 -0.249 0.000 2.272 178 L HA 0.377 4.717 4.340 -0.000 0.000 0.289 178 L C -0.566 176.346 176.870 0.070 0.000 1.032 178 L CA -1.043 53.751 54.840 -0.078 0.000 0.810 178 L CB 0.835 42.804 42.059 -0.151 0.000 1.205 178 L HN 0.113 nan 8.230 nan 0.000 0.422 179 L N 5.686 127.069 121.223 0.267 0.000 2.277 179 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 179 L C -0.669 176.381 176.870 0.300 0.000 1.028 179 L CA -0.012 55.039 54.840 0.351 0.000 0.835 179 L CB 0.663 42.931 42.059 0.348 0.000 1.215 179 L HN 0.602 nan 8.230 nan 0.000 0.425 180 H N 3.455 122.554 119.070 0.049 0.000 2.489 180 H HA 0.924 5.480 4.556 -0.000 0.000 0.343 180 H C -0.784 174.573 175.328 0.049 0.000 1.086 180 H CA -1.016 55.056 56.048 0.039 0.000 1.198 180 H CB 1.382 31.147 29.762 0.005 0.000 1.490 180 H HN 0.696 nan 8.280 nan 0.000 0.504 181 A N 3.089 125.983 122.820 0.123 0.000 2.374 181 A HA 0.674 4.994 4.320 -0.000 0.000 0.317 181 A C -1.002 176.630 177.584 0.081 0.000 1.094 181 A CA -0.789 51.293 52.037 0.075 0.000 0.765 181 A CB 1.598 20.671 19.000 0.122 0.000 1.268 181 A HN 0.526 nan 8.150 nan 0.000 0.438 182 V N 1.900 121.840 119.914 0.043 0.000 2.760 182 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 182 V C -0.750 175.352 176.094 0.013 0.000 1.077 182 V CA -0.446 61.878 62.300 0.041 0.000 0.910 182 V CB 1.774 33.600 31.823 0.004 0.000 1.008 182 V HN 0.853 nan 8.190 nan 0.000 0.424 183 L N 4.797 126.047 121.223 0.044 0.000 2.356 183 L HA 0.836 5.176 4.340 -0.000 0.000 0.277 183 L C -1.453 175.406 176.870 -0.019 0.000 0.996 183 L CA -0.453 54.361 54.840 -0.043 0.000 0.822 183 L CB 1.851 43.865 42.059 -0.075 0.000 1.256 183 L HN 0.504 nan 8.230 nan 0.000 0.413 184 V N 4.372 124.196 119.914 -0.150 0.000 2.588 184 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 184 V C -1.261 174.728 176.094 -0.175 0.000 1.042 184 V CA -0.527 61.717 62.300 -0.094 0.000 0.877 184 V CB 1.853 33.632 31.823 -0.074 0.000 0.996 184 V HN 0.500 nan 8.190 nan 0.000 0.425 185 Y N 5.981 126.293 120.300 0.021 0.000 2.593 185 Y HA 0.351 4.901 4.550 -0.000 0.000 0.331 185 Y C -1.654 174.239 175.900 -0.012 0.000 0.986 185 Y CA -2.299 55.804 58.100 0.005 0.000 1.262 185 Y CB 1.517 40.021 38.460 0.073 0.000 1.098 185 Y HN 0.507 nan 8.280 nan 0.000 0.506 186 P HA -0.261 nan 4.420 nan 0.000 0.217 186 P C 1.691 179.025 177.300 0.057 0.000 1.151 186 P CA 2.376 65.506 63.100 0.049 0.000 0.849 186 P CB 0.303 32.010 31.700 0.011 0.000 0.787 187 S N -0.456 115.292 115.700 0.080 0.000 2.351 187 S HA -0.192 4.278 4.470 -0.000 0.000 0.220 187 S C 2.093 176.712 174.600 0.032 0.000 1.035 187 S CA 2.125 60.350 58.200 0.042 0.000 1.031 187 S CB -1.665 61.553 63.200 0.028 0.000 0.928 187 S HN 0.298 nan 8.310 nan 0.000 0.433 188 S N 0.005 115.734 115.700 0.049 0.000 2.503 188 S HA 0.467 4.937 4.470 -0.000 0.000 0.217 188 S C 1.708 176.332 174.600 0.040 0.000 0.999 188 S CA 0.557 58.776 58.200 0.032 0.000 0.914 188 S CB -0.378 62.834 63.200 0.020 0.000 0.782 188 S HN 1.691 nan 8.310 nan 0.000 0.520 189 G N 1.164 110.001 108.800 0.061 0.000 2.159 189 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.256 189 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.256 189 G C 0.249 175.159 174.900 0.016 0.000 0.977 189 G CA -0.062 45.057 45.100 0.031 0.000 0.652 189 G HN 1.271 nan 8.290 nan 0.000 0.531 190 A N -0.157 122.698 122.820 0.058 0.000 2.477 190 A HA 0.657 4.977 4.320 -0.000 0.000 0.246 190 A C 0.366 177.885 177.584 -0.108 0.000 1.078 190 A CA 0.486 52.504 52.037 -0.030 0.000 0.770 190 A CB 0.244 19.318 19.000 0.124 0.000 1.011 190 A HN 0.917 nan 8.150 nan 0.000 0.494 191 I N 1.791 122.162 120.570 -0.332 0.000 2.499 191 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 191 I C -1.372 174.486 176.117 -0.432 0.000 1.048 191 I CA -0.332 60.820 61.300 -0.246 0.000 1.062 191 I CB 1.788 39.715 38.000 -0.122 0.000 1.238 191 I HN 0.650 nan 8.210 nan 0.000 0.426 192 Y N 2.958 123.291 120.300 0.056 0.000 2.462 192 Y HA 0.648 5.198 4.550 -0.000 0.000 0.346 192 Y C 0.221 176.153 175.900 0.053 0.000 0.976 192 Y CA -0.816 57.330 58.100 0.076 0.000 1.044 192 Y CB 2.420 40.940 38.460 0.099 0.000 1.230 192 Y HN 0.396 nan 8.280 nan 0.000 0.455 193 T N 3.605 118.287 114.554 0.215 0.000 2.933 193 T HA 0.803 5.153 4.350 -0.000 0.000 0.305 193 T C -1.659 173.127 174.700 0.142 0.000 1.092 193 T CA -0.469 61.720 62.100 0.147 0.000 1.008 193 T CB 0.510 69.438 68.868 0.100 0.000 1.102 193 T HN 0.419 nan 8.240 nan 0.000 0.469 194 I N 2.370 123.018 120.570 0.130 0.000 2.769 194 I HA 0.947 5.117 4.170 -0.000 0.000 0.298 194 I C -0.321 175.871 176.117 0.125 0.000 1.128 194 I CA -1.105 60.266 61.300 0.118 0.000 1.031 194 I CB 1.941 40.006 38.000 0.109 0.000 1.235 194 I HN 0.858 nan 8.210 nan 0.000 0.423 195 A N 2.505 125.388 122.820 0.106 0.000 2.594 195 A HA 0.969 5.289 4.320 -0.000 0.000 0.295 195 A C -1.256 176.379 177.584 0.086 0.000 1.071 195 A CA -0.404 51.698 52.037 0.107 0.000 0.685 195 A CB 2.100 21.137 19.000 0.062 0.000 1.285 195 A HN 0.730 nan 8.150 nan 0.000 0.405 196 E N 0.395 120.652 120.200 0.096 0.000 2.396 196 E HA 0.475 4.825 4.350 -0.000 0.000 0.280 196 E C -1.768 174.891 176.600 0.098 0.000 1.065 196 E CA -0.623 55.827 56.400 0.083 0.000 0.831 196 E CB 0.971 30.725 29.700 0.090 0.000 1.272 196 E HN 0.501 nan 8.360 nan 0.000 0.443 197 I N 2.395 123.012 120.570 0.078 0.000 2.441 197 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 197 I C -0.280 175.907 176.117 0.118 0.000 1.049 197 I CA -0.568 60.785 61.300 0.088 0.000 1.381 197 I CB 0.663 38.693 38.000 0.050 0.000 1.409 197 I HN 0.298 nan 8.210 nan 0.000 0.523 198 V N 5.461 125.485 119.914 0.183 0.000 2.612 198 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 198 V C -0.309 175.891 176.094 0.176 0.000 1.059 198 V CA -0.818 61.578 62.300 0.160 0.000 0.886 198 V CB 2.296 34.210 31.823 0.151 0.000 1.007 198 V HN 0.613 nan 8.190 nan 0.000 0.426 199 D N 3.737 124.184 120.400 0.079 0.000 2.441 199 D HA 0.219 4.859 4.640 -0.000 0.000 0.221 199 D C 1.022 177.291 176.300 -0.051 0.000 1.156 199 D CA 0.098 54.120 54.000 0.037 0.000 0.896 199 D CB 1.847 42.639 40.800 -0.014 0.000 1.028 199 D HN 0.275 nan 8.370 nan 0.000 0.509 200 V N 4.601 124.476 119.914 -0.065 0.000 2.469 200 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 200 V C 2.542 178.416 176.094 -0.368 0.000 1.064 200 V CA 1.493 63.689 62.300 -0.173 0.000 1.066 200 V CB -0.341 31.378 31.823 -0.173 0.000 0.667 200 V HN 0.553 nan 8.190 nan 0.000 0.461 201 K N -0.564 119.508 120.400 -0.547 0.000 2.147 201 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 201 K C 2.095 178.246 176.600 -0.748 0.000 1.049 201 K CA 1.257 56.848 56.287 -1.159 0.000 0.936 201 K CB 0.026 32.007 32.500 -0.864 0.000 0.722 201 K HN 0.408 nan 8.250 nan 0.000 0.446 202 Q N -0.311 119.286 119.800 -0.339 0.000 2.398 202 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 202 Q C 1.869 177.834 176.000 -0.059 0.000 0.932 202 Q CA 0.522 56.234 55.803 -0.153 0.000 0.916 202 Q CB 0.728 29.416 28.738 -0.084 0.000 1.024 202 Q HN 0.165 nan 8.270 nan 0.000 0.504 203 V N -0.179 119.699 119.914 -0.060 0.000 2.690 203 V HA 0.102 4.222 4.120 -0.000 0.000 0.240 203 V C 1.134 177.279 176.094 0.084 0.000 1.078 203 V CA 0.634 62.949 62.300 0.025 0.000 1.102 203 V CB 0.234 32.074 31.823 0.028 0.000 0.800 203 V HN 0.091 nan 8.190 nan 0.000 0.479 204 L N 1.773 123.050 121.223 0.089 0.000 2.358 204 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 204 L C -2.348 174.778 176.870 0.427 0.000 1.032 204 L CA -1.871 53.090 54.840 0.203 0.000 0.805 204 L CB 1.102 43.264 42.059 0.171 0.000 1.253 204 L HN 0.069 nan 8.230 nan 0.000 0.452 205 P HA 0.143 nan 4.420 nan 0.000 0.276 205 P C -0.222 177.268 177.300 0.317 0.000 1.261 205 P CA -0.424 62.895 63.100 0.365 0.000 0.800 205 P CB 0.954 32.785 31.700 0.219 0.000 1.066 206 E N -0.215 119.935 120.200 -0.084 0.000 2.118 206 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 206 E C -0.159 176.322 176.600 -0.199 0.000 0.992 206 E CA 1.555 57.661 56.400 -0.490 0.000 0.804 206 E CB -0.103 29.287 29.700 -0.516 0.000 0.741 206 E HN 0.472 nan 8.360 nan 0.000 0.458 207 W N 0.225 121.539 121.300 0.024 0.000 2.632 207 W HA 0.414 5.074 4.660 -0.000 0.000 0.328 207 W C -0.464 176.086 176.519 0.052 0.000 1.044 207 W CA -0.793 56.580 57.345 0.047 0.000 1.225 207 W CB 1.381 30.822 29.460 -0.032 0.000 1.396 207 W HN -0.265 nan 8.180 nan 0.000 0.499 208 V N -0.972 119.090 119.914 0.247 0.000 3.160 208 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 208 V C -1.262 174.880 176.094 0.079 0.000 1.181 208 V CA -1.047 61.332 62.300 0.131 0.000 1.047 208 V CB 2.205 34.058 31.823 0.051 0.000 1.068 208 V HN 0.336 nan 8.190 nan 0.000 0.441 209 D N 1.376 121.779 120.400 0.004 0.000 2.192 209 D HA 0.651 5.291 4.640 -0.000 0.000 0.246 209 D C -0.299 175.861 176.300 -0.234 0.000 1.042 209 D CA 0.019 53.985 54.000 -0.055 0.000 0.847 209 D CB 1.955 42.737 40.800 -0.030 0.000 1.186 209 D HN 1.010 nan 8.370 nan 0.000 0.461 210 V N -0.333 119.423 119.914 -0.264 0.000 2.581 210 V HA 1.045 5.165 4.120 -0.000 0.000 0.303 210 V C 0.292 176.191 176.094 -0.325 0.000 1.041 210 V CA -0.388 61.649 62.300 -0.438 0.000 0.907 210 V CB 1.370 32.914 31.823 -0.465 0.000 0.994 210 V HN 0.577 nan 8.190 nan 0.000 0.442 211 G N 2.833 111.171 108.800 -0.769 0.000 2.548 211 G HA2 0.642 4.602 3.960 -0.000 0.000 0.301 211 G HA3 0.642 4.602 3.960 -0.000 0.000 0.301 211 G C -1.928 172.526 174.900 -0.744 0.000 1.349 211 G CA -1.007 43.736 45.100 -0.595 0.000 0.792 211 G HN 0.879 nan 8.290 nan 0.000 0.481 212 L N 0.245 121.175 121.223 -0.489 0.000 2.354 212 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 212 L C -0.058 176.770 176.870 -0.071 0.000 1.005 212 L CA -0.909 53.699 54.840 -0.387 0.000 0.819 212 L CB 2.342 43.951 42.059 -0.750 0.000 1.311 212 L HN 0.593 nan 8.230 nan 0.000 0.423 213 S N 0.432 116.102 115.700 -0.051 0.000 2.540 213 S HA 0.898 5.368 4.470 -0.000 0.000 0.275 213 S C -0.841 173.643 174.600 -0.194 0.000 1.123 213 S CA -0.320 57.815 58.200 -0.109 0.000 0.907 213 S CB 1.943 65.035 63.200 -0.180 0.000 1.081 213 S HN 0.826 nan 8.310 nan 0.000 0.476 214 G N 1.054 109.706 108.800 -0.247 0.000 2.660 214 G HA2 0.867 4.827 3.960 -0.000 0.000 0.294 214 G HA3 0.867 4.827 3.960 -0.000 0.000 0.294 214 G C -1.301 173.369 174.900 -0.383 0.000 1.369 214 G CA -0.238 44.618 45.100 -0.406 0.000 0.912 214 G HN 1.237 nan 8.290 nan 0.000 0.479 215 A N 0.168 122.699 122.820 -0.482 0.000 2.566 215 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 215 A C -0.074 177.483 177.584 -0.044 0.000 1.059 215 A CA -0.041 51.869 52.037 -0.212 0.000 0.691 215 A CB 1.318 20.240 19.000 -0.129 0.000 1.282 215 A HN 1.658 nan 8.150 nan 0.000 0.401 216 T N -0.314 114.299 114.554 0.098 0.000 2.948 216 T HA 0.749 5.099 4.350 -0.000 0.000 0.285 216 T C 0.857 175.718 174.700 0.269 0.000 1.019 216 T CA -0.046 62.193 62.100 0.231 0.000 1.013 216 T CB 1.236 70.260 68.868 0.259 0.000 1.117 216 T HN 1.734 nan 8.240 nan 0.000 0.533 217 G N -0.668 108.264 108.800 0.220 0.000 2.771 217 G HA2 0.404 4.364 3.960 -0.000 0.000 0.242 217 G HA3 0.404 4.364 3.960 -0.000 0.000 0.242 217 G C 0.956 175.986 174.900 0.216 0.000 1.233 217 G CA -0.326 44.842 45.100 0.112 0.000 0.858 217 G HN 1.155 nan 8.290 nan 0.000 0.591 218 A N -0.336 122.356 122.820 -0.214 0.000 2.275 218 A HA 0.323 4.643 4.320 -0.000 0.000 0.212 218 A C 1.062 178.652 177.584 0.009 0.000 1.201 218 A CA 0.908 52.721 52.037 -0.374 0.000 0.843 218 A CB -0.211 18.178 19.000 -1.018 0.000 0.873 218 A HN 0.782 nan 8.150 nan 0.000 0.492 219 Q N -2.210 117.509 119.800 -0.135 0.000 2.423 219 Q HA 0.693 5.033 4.340 -0.000 0.000 0.278 219 Q C -0.222 175.137 176.000 -1.069 0.000 1.097 219 Q CA -0.874 54.604 55.803 -0.542 0.000 0.809 219 Q CB 0.944 29.444 28.738 -0.396 0.000 1.391 219 Q HN 0.196 nan 8.270 nan 0.000 0.428 220 R N 1.422 120.820 120.500 -1.837 0.000 2.478 220 R HA -0.077 4.263 4.340 -0.000 0.000 0.281 220 R C 0.202 175.920 176.300 -0.969 0.000 0.939 220 R CA 1.163 56.131 56.100 -1.888 0.000 1.120 220 R CB -1.368 28.289 30.300 -1.073 0.000 0.885 220 R HN 0.905 nan 8.270 nan 0.000 0.415 221 D N -0.861 119.051 120.400 -0.813 0.000 3.059 221 D HA -0.187 4.453 4.640 -0.000 0.000 0.213 221 D C 0.341 176.368 176.300 -0.456 0.000 1.144 221 D CA 1.917 55.458 54.000 -0.765 0.000 0.975 221 D CB -1.432 38.788 40.800 -0.967 0.000 1.125 221 D HN 1.252 nan 8.370 nan 0.000 0.412 222 A N -0.222 122.447 122.820 -0.251 0.000 3.118 222 A HA 0.603 4.923 4.320 -0.000 0.000 0.256 222 A C 0.724 178.354 177.584 0.076 0.000 1.667 222 A CA 0.772 52.756 52.037 -0.088 0.000 1.338 222 A CB -0.134 18.776 19.000 -0.151 0.000 1.127 222 A HN 0.412 nan 8.150 nan 0.000 0.634 223 A N 0.972 123.886 122.820 0.156 0.000 2.530 223 A HA 0.947 5.267 4.320 -0.000 0.000 0.288 223 A C -0.507 177.252 177.584 0.292 0.000 1.172 223 A CA -0.340 51.858 52.037 0.269 0.000 0.733 223 A CB 1.260 20.455 19.000 0.326 0.000 1.320 223 A HN 0.796 nan 8.150 nan 0.000 0.419 224 E N -1.249 119.074 120.200 0.206 0.000 2.432 224 E HA 0.533 4.883 4.350 -0.000 0.000 0.279 224 E C -0.835 175.704 176.600 -0.102 0.000 1.099 224 E CA -0.607 55.824 56.400 0.052 0.000 0.859 224 E CB 0.840 30.538 29.700 -0.003 0.000 1.402 224 E HN 0.788 nan 8.360 nan 0.000 0.451 225 T N -1.550 112.900 114.554 -0.173 0.000 2.902 225 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 225 T C -0.450 173.965 174.700 -0.476 0.000 0.992 225 T CA -0.536 61.460 62.100 -0.173 0.000 1.015 225 T CB 0.641 69.490 68.868 -0.031 0.000 1.044 225 T HN 0.594 nan 8.240 nan 0.000 0.520 226 H N -0.125 118.988 119.070 0.071 0.000 2.490 226 H HA 0.354 4.910 4.556 -0.000 0.000 0.230 226 H C -1.190 174.130 175.328 -0.012 0.000 1.417 226 H CA -0.770 55.309 56.048 0.051 0.000 1.449 226 H CB 0.194 29.955 29.762 -0.001 0.000 1.649 226 H HN 0.553 nan 8.280 nan 0.000 0.519 227 D N 1.593 122.024 120.400 0.051 0.000 2.177 227 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 227 D C -0.020 176.148 176.300 -0.221 0.000 1.063 227 D CA -0.428 53.490 54.000 -0.137 0.000 0.867 227 D CB 2.717 43.387 40.800 -0.217 0.000 1.168 227 D HN 0.118 nan 8.370 nan 0.000 0.445 228 V N 2.786 122.529 119.914 -0.285 0.000 2.495 228 V HA 0.153 4.273 4.120 -0.000 0.000 0.298 228 V C -0.156 175.924 176.094 -0.024 0.000 1.031 228 V CA -0.573 61.678 62.300 -0.081 0.000 0.871 228 V CB 1.364 33.162 31.823 -0.042 0.000 0.988 228 V HN 0.521 nan 8.190 nan 0.000 0.432 229 Y N 1.770 122.341 120.300 0.450 0.000 2.524 229 Y HA 0.281 4.831 4.550 0.000 0.000 0.270 229 Y C 1.256 177.330 175.900 0.290 0.000 1.094 229 Y CA 0.348 58.674 58.100 0.376 0.000 1.276 229 Y CB 0.621 39.210 38.460 0.215 0.000 1.130 229 Y HN 0.718 nan 8.280 nan 0.000 0.536 230 S N -2.133 113.865 115.700 0.497 0.000 2.565 230 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 230 S C -1.998 172.988 174.600 0.643 0.000 1.153 230 S CA -0.754 57.626 58.200 0.299 0.000 0.835 230 S CB 2.262 65.603 63.200 0.234 0.000 1.122 230 S HN 0.198 nan 8.310 nan 0.000 0.462 231 W N 1.998 123.536 121.300 0.397 0.000 3.827 231 W HA 0.629 5.289 4.660 -0.000 0.000 0.307 231 W C -1.510 175.304 176.519 0.492 0.000 1.204 231 W CA -0.180 57.497 57.345 0.553 0.000 1.250 231 W CB 1.269 31.174 29.460 0.741 0.000 1.281 231 W HN 1.304 nan 8.180 nan 0.000 0.494 232 S N 4.551 120.410 115.700 0.264 0.000 2.570 232 S HA 0.901 5.371 4.470 -0.000 0.000 0.286 232 S C -1.600 172.697 174.600 -0.505 0.000 1.099 232 S CA -0.646 57.405 58.200 -0.248 0.000 0.913 232 S CB 2.801 65.924 63.200 -0.130 0.000 1.085 232 S HN 0.685 nan 8.310 nan 0.000 0.480 233 F N 0.789 119.989 119.950 -1.251 0.000 2.619 233 F HA 0.664 5.191 4.527 -0.000 0.000 0.308 233 F C -1.121 174.259 175.800 -0.700 0.000 1.097 233 F CA -0.274 57.136 58.000 -0.983 0.000 0.953 233 F CB 1.988 40.151 39.000 -1.395 0.000 1.287 233 F HN 0.895 nan 8.300 nan 0.000 0.446 234 Q N 4.130 123.220 119.800 -1.184 0.000 2.309 234 Q HA 0.794 5.134 4.340 -0.000 0.000 0.273 234 Q C -2.207 173.340 176.000 -0.755 0.000 1.040 234 Q CA -0.865 54.505 55.803 -0.721 0.000 0.834 234 Q CB 2.294 30.781 28.738 -0.418 0.000 1.345 234 Q HN 1.000 nan 8.270 nan 0.000 0.414 235 A N 2.021 124.627 122.820 -0.357 0.000 2.449 235 A HA 0.830 5.150 4.320 -0.000 0.000 0.302 235 A C -1.338 176.231 177.584 -0.025 0.000 1.048 235 A CA -0.532 51.434 52.037 -0.118 0.000 0.708 235 A CB 2.380 21.419 19.000 0.066 0.000 1.274 235 A HN 0.527 nan 8.150 nan 0.000 0.410 236 S N 1.577 117.285 115.700 0.013 0.000 2.779 236 S HA 0.472 4.942 4.470 -0.000 0.000 0.293 236 S C -1.142 173.469 174.600 0.019 0.000 1.150 236 S CA -0.356 57.848 58.200 0.007 0.000 1.057 236 S CB 0.998 64.189 63.200 -0.015 0.000 1.021 236 S HN 0.642 nan 8.310 nan 0.000 0.485 237 L N 6.613 127.835 121.223 -0.002 0.000 2.277 237 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 237 L C -2.121 174.734 176.870 -0.026 0.000 1.028 237 L CA -1.885 52.934 54.840 -0.035 0.000 0.835 237 L CB 1.499 43.477 42.059 -0.135 0.000 1.215 237 L HN 0.421 nan 8.230 nan 0.000 0.425 238 P HA 0.223 nan 4.420 nan 0.000 0.323 238 P C -0.550 176.749 177.300 -0.003 0.000 1.309 238 P CA -0.159 62.938 63.100 -0.004 0.000 0.739 238 P CB 0.712 32.411 31.700 -0.001 0.000 1.454 239 E N 0.000 120.203 120.200 0.005 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.406 56.400 0.011 0.000 0.976 239 E CB 0.000 29.709 29.700 0.014 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440