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 2vh9_1_B DATA FIRST_RESID 1 DATA SEQUENCE QGPPSPGYYP SSQITSLGFD QGYTNLWGPQ HQRVDQGSLT IWLDSTSGSG DATA SEQUENCE FKSINRYRSG YFGANIKLQS GYTAGVITSF YLSNNQDYPG KHDEIDIEFL DATA SEQUENCE GTIPGKPYTL QTNVFIEGSG DREMRIHLWF DPTQDYHNYA IYWTPSEIIF DATA SEQUENCE FVDDVPIRRY PRKSDATFPL RPLWVYGSVW DASSWATENG KYKADYRYQP DATA SEQUENCE FVGKYEDFKL GScTVEAASS cNPASVSPYG QLSQQQVAAM EWVQKNYMVY DATA SEQUENCE NYcDDPTRDH TLTPEc 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.041 176.000 0.069 0.000 1.003 1 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 1 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 2 G N 0.029 108.822 108.800 -0.012 0.000 2.911 2 G HA2 0.752 4.713 3.960 0.000 0.000 0.299 2 G HA3 0.752 4.713 3.960 0.000 0.000 0.299 2 G C -2.763 171.872 174.900 -0.441 0.000 1.283 2 G CA -0.755 44.321 45.100 -0.039 0.000 0.805 2 G HN 0.352 nan 8.290 nan 0.000 0.548 3 P HA 0.301 nan 4.420 nan 0.000 0.269 3 P C -2.636 174.143 177.300 -0.868 0.000 1.215 3 P CA -0.860 61.325 63.100 -1.524 0.000 0.780 3 P CB -0.027 30.964 31.700 -1.181 0.000 0.898 4 P HA 0.076 nan 4.420 nan 0.000 0.267 4 P C -0.094 177.057 177.300 -0.247 0.000 1.205 4 P CA 0.248 63.086 63.100 -0.436 0.000 0.765 4 P CB 0.115 31.606 31.700 -0.349 0.000 0.828 5 S N 5.521 121.147 115.700 -0.124 0.000 2.552 5 S HA 0.046 4.516 4.470 0.000 0.000 0.289 5 S C -0.880 173.705 174.600 -0.025 0.000 1.304 5 S CA -0.516 57.676 58.200 -0.014 0.000 1.063 5 S CB -0.065 63.177 63.200 0.070 0.000 0.848 5 S HN 0.470 nan 8.310 nan 0.000 0.499 6 P HA 0.042 nan 4.420 nan 0.000 0.226 6 P C 0.979 178.220 177.300 -0.099 0.000 1.153 6 P CA 1.119 64.179 63.100 -0.067 0.000 0.777 6 P CB -0.218 31.437 31.700 -0.075 0.000 0.794 7 G N -1.354 107.353 108.800 -0.154 0.000 2.179 7 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 7 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 7 G C -0.229 174.656 174.900 -0.025 0.000 0.977 7 G CA 0.379 45.463 45.100 -0.027 0.000 0.641 7 G HN 0.546 nan 8.290 nan 0.000 0.533 8 Y N -1.197 118.771 120.300 -0.555 0.000 2.565 8 Y HA 0.560 5.110 4.550 0.000 0.000 0.330 8 Y C -1.716 173.712 175.900 -0.787 0.000 1.150 8 Y CA -2.020 55.813 58.100 -0.445 0.000 1.055 8 Y CB 0.996 39.326 38.460 -0.217 0.000 1.337 8 Y HN 0.187 nan 8.280 nan 0.000 0.457 9 Y N 6.496 126.271 120.300 -0.876 0.000 2.705 9 Y HA 0.346 4.896 4.550 0.000 0.000 0.355 9 Y C -2.122 173.294 175.900 -0.807 0.000 1.039 9 Y CA -2.138 55.606 58.100 -0.593 0.000 1.233 9 Y CB 1.069 39.327 38.460 -0.337 0.000 1.103 9 Y HN 0.434 nan 8.280 nan 0.000 0.624 10 P HA -0.242 nan 4.420 nan 0.000 0.216 10 P C 1.779 178.722 177.300 -0.595 0.000 1.150 10 P CA 2.229 64.914 63.100 -0.692 0.000 0.843 10 P CB 0.219 31.505 31.700 -0.689 0.000 0.787 11 S N -0.143 115.310 115.700 -0.412 0.000 2.400 11 S HA -0.168 4.302 4.470 0.000 0.000 0.232 11 S C 2.057 176.548 174.600 -0.182 0.000 1.025 11 S CA 1.785 59.854 58.200 -0.218 0.000 0.993 11 S CB -1.655 61.539 63.200 -0.010 0.000 0.808 11 S HN 0.322 nan 8.310 nan 0.000 0.478 12 S N 0.256 115.843 115.700 -0.188 0.000 2.527 12 S HA 0.124 4.594 4.470 0.000 0.000 0.222 12 S C 1.597 176.104 174.600 -0.155 0.000 0.985 12 S CA -0.017 58.091 58.200 -0.152 0.000 0.921 12 S CB -0.226 62.886 63.200 -0.147 0.000 0.772 12 S HN 0.447 nan 8.310 nan 0.000 0.529 13 Q N 0.410 120.086 119.800 -0.206 0.000 2.319 13 Q HA 0.467 4.807 4.340 0.000 0.000 0.202 13 Q C -0.184 175.735 176.000 -0.135 0.000 0.896 13 Q CA 0.171 55.878 55.803 -0.160 0.000 0.942 13 Q CB 0.361 28.996 28.738 -0.172 0.000 1.083 13 Q HN 0.621 nan 8.270 nan 0.000 0.510 14 I N 0.616 121.097 120.570 -0.148 0.000 2.509 14 I HA 0.196 4.366 4.170 0.000 0.000 0.293 14 I C -0.061 176.033 176.117 -0.038 0.000 1.020 14 I CA -0.685 60.555 61.300 -0.100 0.000 1.088 14 I CB 2.240 40.150 38.000 -0.150 0.000 1.267 14 I HN -0.265 nan 8.210 nan 0.000 0.430 15 T N 3.772 118.324 114.554 -0.003 0.000 2.888 15 T HA 0.068 4.418 4.350 0.000 0.000 0.301 15 T C 0.302 175.036 174.700 0.057 0.000 1.001 15 T CA -0.127 61.985 62.100 0.019 0.000 1.147 15 T CB 0.254 69.138 68.868 0.028 0.000 0.931 15 T HN 0.505 nan 8.240 nan 0.000 0.541 16 S N 3.527 119.257 115.700 0.049 0.000 2.510 16 S HA 0.323 4.793 4.470 0.000 0.000 0.279 16 S C 0.205 174.877 174.600 0.120 0.000 1.284 16 S CA -0.630 57.619 58.200 0.081 0.000 1.059 16 S CB -0.023 63.194 63.200 0.030 0.000 0.901 16 S HN 0.403 nan 8.310 nan 0.000 0.491 17 L N 2.114 123.462 121.223 0.209 0.000 2.330 17 L HA 0.689 5.029 4.340 0.000 0.000 0.271 17 L C 0.986 178.054 176.870 0.330 0.000 1.013 17 L CA -1.058 53.920 54.840 0.230 0.000 0.816 17 L CB 0.995 43.194 42.059 0.233 0.000 1.287 17 L HN 0.668 nan 8.230 nan 0.000 0.435 18 G N -0.429 108.522 108.800 0.250 0.000 2.539 18 G HA2 0.155 4.115 3.960 0.000 0.000 0.258 18 G HA3 0.155 4.115 3.960 0.000 0.000 0.258 18 G C 0.266 175.338 174.900 0.287 0.000 1.202 18 G CA -0.273 45.004 45.100 0.296 0.000 0.851 18 G HN 0.653 nan 8.290 nan 0.000 0.556 19 F N 0.489 120.510 119.950 0.119 0.000 2.091 19 F HA -0.171 4.356 4.527 0.000 0.000 0.299 19 F C 2.107 177.843 175.800 -0.107 0.000 1.103 19 F CA 2.302 60.146 58.000 -0.260 0.000 1.228 19 F CB 0.163 39.027 39.000 -0.226 0.000 0.984 19 F HN 0.386 nan 8.300 nan 0.000 0.477 20 D N -0.050 120.353 120.400 0.005 0.000 2.309 20 D HA -0.160 4.480 4.640 0.000 0.000 0.212 20 D C 2.036 178.271 176.300 -0.109 0.000 0.968 20 D CA 0.966 54.918 54.000 -0.081 0.000 0.882 20 D CB -0.330 40.511 40.800 0.068 0.000 0.918 20 D HN 0.574 nan 8.370 nan 0.000 0.503 21 Q N -0.567 119.198 119.800 -0.059 0.000 2.378 21 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 21 Q C 1.767 177.711 176.000 -0.093 0.000 0.954 21 Q CA 0.998 56.779 55.803 -0.038 0.000 0.901 21 Q CB 0.391 29.147 28.738 0.030 0.000 0.981 21 Q HN 0.237 nan 8.270 nan 0.000 0.483 22 G N -1.520 107.164 108.800 -0.193 0.000 2.989 22 G HA2 0.191 4.151 3.960 0.000 0.000 0.221 22 G HA3 0.191 4.151 3.960 0.000 0.000 0.221 22 G C -0.311 174.169 174.900 -0.699 0.000 1.050 22 G CA -0.088 44.800 45.100 -0.353 0.000 0.913 22 G HN 0.077 nan 8.290 nan 0.000 0.587 23 Y N 0.200 120.139 120.300 -0.601 0.000 2.615 23 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 23 Y C 0.036 175.454 175.900 -0.804 0.000 1.089 23 Y CA -0.864 56.795 58.100 -0.736 0.000 1.049 23 Y CB 2.159 39.914 38.460 -1.175 0.000 1.296 23 Y HN 0.076 nan 8.280 nan 0.000 0.470 24 T N -1.980 112.462 114.554 -0.188 0.000 2.883 24 T HA 0.393 4.743 4.350 0.000 0.000 0.296 24 T C -0.884 174.000 174.700 0.307 0.000 1.117 24 T CA -1.185 60.944 62.100 0.047 0.000 1.006 24 T CB 1.680 70.563 68.868 0.025 0.000 1.191 24 T HN 0.579 nan 8.240 nan 0.000 0.508 25 N N -0.026 118.870 118.700 0.327 0.000 2.353 25 N HA 0.132 4.872 4.740 0.000 0.000 0.248 25 N C 0.520 176.116 175.510 0.144 0.000 1.240 25 N CA -0.229 52.952 53.050 0.219 0.000 0.862 25 N CB 0.608 39.151 38.487 0.094 0.000 1.086 25 N HN 0.645 nan 8.380 nan 0.000 0.453 26 L N 3.937 125.246 121.223 0.142 0.000 2.445 26 L HA 0.489 4.829 4.340 0.000 0.000 0.207 26 L C -0.645 176.376 176.870 0.251 0.000 1.053 26 L CA 0.748 55.691 54.840 0.171 0.000 0.841 26 L CB -0.046 42.166 42.059 0.254 0.000 1.074 26 L HN 0.748 nan 8.230 nan 0.000 0.479 27 W N -1.701 119.605 121.300 0.011 0.000 3.146 27 W HA 0.515 5.175 4.660 -0.000 0.000 0.319 27 W C 0.278 176.776 176.519 -0.034 0.000 1.258 27 W CA -1.007 56.324 57.345 -0.024 0.000 1.189 27 W CB 0.173 29.608 29.460 -0.041 0.000 1.412 27 W HN 0.315 nan 8.180 nan 0.000 0.567 28 G N 2.787 111.616 108.800 0.048 0.000 2.350 28 G HA2 -0.253 3.707 3.960 0.000 0.000 0.298 28 G HA3 -0.253 3.707 3.960 0.000 0.000 0.298 28 G C -0.996 173.730 174.900 -0.288 0.000 1.037 28 G CA 0.070 45.039 45.100 -0.219 0.000 1.074 28 G HN 0.464 nan 8.290 nan 0.000 0.511 29 P HA -0.192 nan 4.420 nan 0.000 0.218 29 P C 1.926 179.137 177.300 -0.148 0.000 1.148 29 P CA 1.689 64.713 63.100 -0.127 0.000 0.822 29 P CB 0.074 31.744 31.700 -0.050 0.000 0.784 30 Q N -0.648 119.054 119.800 -0.162 0.000 2.500 30 Q HA -0.164 4.176 4.340 0.000 0.000 0.213 30 Q C 0.315 176.240 176.000 -0.125 0.000 0.974 30 Q CA 1.505 57.249 55.803 -0.099 0.000 0.918 30 Q CB -0.982 27.708 28.738 -0.081 0.000 0.980 30 Q HN 0.376 nan 8.270 nan 0.000 0.505 31 H N 0.259 118.940 119.070 -0.649 0.000 2.475 31 H HA 0.409 4.965 4.556 0.000 0.000 0.276 31 H C -0.758 173.781 175.328 -1.314 0.000 1.126 31 H CA -0.223 54.902 56.048 -1.538 0.000 1.023 31 H CB 0.420 29.425 29.762 -1.261 0.000 1.669 31 H HN 0.369 nan 8.280 nan 0.000 0.573 32 Q N 1.518 120.982 119.800 -0.560 0.000 2.337 32 Q HA 0.481 4.821 4.340 0.000 0.000 0.270 32 Q C -0.864 175.105 176.000 -0.051 0.000 1.043 32 Q CA -1.071 54.568 55.803 -0.274 0.000 0.794 32 Q CB 2.088 30.680 28.738 -0.244 0.000 1.281 32 Q HN 0.452 nan 8.270 nan 0.000 0.446 33 R N 0.688 121.231 120.500 0.071 0.000 2.725 33 R HA 0.741 5.081 4.340 0.000 0.000 0.277 33 R C -1.653 174.639 176.300 -0.014 0.000 0.987 33 R CA -0.842 55.303 56.100 0.076 0.000 0.901 33 R CB 1.697 32.111 30.300 0.190 0.000 1.207 33 R HN 0.261 nan 8.270 nan 0.000 0.463 34 V N 1.708 121.609 119.914 -0.021 0.000 2.495 34 V HA 0.353 4.473 4.120 0.000 0.000 0.298 34 V C -1.055 175.063 176.094 0.040 0.000 1.031 34 V CA -0.518 61.771 62.300 -0.019 0.000 0.871 34 V CB 1.698 33.523 31.823 0.003 0.000 0.988 34 V HN 0.860 nan 8.190 nan 0.000 0.432 35 D N 3.726 124.157 120.400 0.050 0.000 2.473 35 D HA 0.284 4.924 4.640 0.000 0.000 0.253 35 D C 0.087 176.418 176.300 0.051 0.000 1.233 35 D CA -0.344 53.685 54.000 0.048 0.000 0.908 35 D CB 1.078 41.903 40.800 0.042 0.000 1.170 35 D HN 0.593 nan 8.370 nan 0.000 0.558 36 Q N 2.599 122.430 119.800 0.053 0.000 2.439 36 Q HA -0.247 4.093 4.340 0.000 0.000 0.325 36 Q C 0.922 176.967 176.000 0.075 0.000 1.372 36 Q CA 0.984 56.819 55.803 0.052 0.000 0.909 36 Q CB -1.402 27.353 28.738 0.029 0.000 1.167 36 Q HN 1.025 nan 8.270 nan 0.000 0.418 37 G N -1.394 107.476 108.800 0.117 0.000 2.234 37 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 37 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 37 G C 0.145 175.192 174.900 0.245 0.000 0.987 37 G CA 0.280 45.493 45.100 0.189 0.000 0.625 37 G HN 0.452 nan 8.290 nan 0.000 0.532 38 S N 0.842 116.629 115.700 0.144 0.000 2.513 38 S HA 0.641 5.111 4.470 0.000 0.000 0.276 38 S C 0.112 174.779 174.600 0.112 0.000 1.254 38 S CA -0.518 57.758 58.200 0.126 0.000 1.053 38 S CB 1.717 64.945 63.200 0.046 0.000 0.958 38 S HN 0.458 nan 8.310 nan 0.000 0.491 39 L N 3.534 124.839 121.223 0.136 0.000 2.289 39 L HA 0.483 4.823 4.340 0.000 0.000 0.285 39 L C -0.625 176.311 176.870 0.110 0.000 1.049 39 L CA -0.101 54.715 54.840 -0.039 0.000 0.804 39 L CB 1.369 43.313 42.059 -0.191 0.000 1.195 39 L HN 0.587 nan 8.230 nan 0.000 0.428 40 T N 6.186 120.791 114.554 0.085 0.000 2.840 40 T HA 0.536 4.886 4.350 0.000 0.000 0.287 40 T C -0.310 174.552 174.700 0.270 0.000 0.991 40 T CA -0.327 61.903 62.100 0.215 0.000 0.964 40 T CB 1.323 70.317 68.868 0.209 0.000 0.954 40 T HN 0.542 nan 8.240 nan 0.000 0.438 41 I N 0.207 120.973 120.570 0.327 0.000 2.785 41 I HA 1.020 5.190 4.170 0.000 0.000 0.302 41 I C -1.480 174.889 176.117 0.420 0.000 1.069 41 I CA -1.384 60.058 61.300 0.237 0.000 1.045 41 I CB 2.282 40.352 38.000 0.118 0.000 1.236 41 I HN 0.847 nan 8.210 nan 0.000 0.429 42 W N 4.411 125.758 121.300 0.078 0.000 3.074 42 W HA 0.738 5.398 4.660 0.000 0.000 0.332 42 W C -2.704 173.885 176.519 0.118 0.000 1.253 42 W CA -1.231 56.157 57.345 0.071 0.000 1.180 42 W CB 0.911 30.348 29.460 -0.039 0.000 1.445 42 W HN 0.620 nan 8.180 nan 0.000 0.573 43 L N 3.859 125.351 121.223 0.448 0.000 2.341 43 L HA 0.688 5.028 4.340 0.000 0.000 0.278 43 L C -0.828 176.392 176.870 0.583 0.000 1.005 43 L CA -0.147 54.995 54.840 0.503 0.000 0.818 43 L CB 0.984 43.377 42.059 0.557 0.000 1.259 43 L HN 0.666 nan 8.230 nan 0.000 0.418 44 D N 1.155 121.883 120.400 0.546 0.000 2.758 44 D HA 0.323 4.963 4.640 0.000 0.000 0.279 44 D C 0.538 177.078 176.300 0.400 0.000 1.111 44 D CA 0.112 54.431 54.000 0.532 0.000 1.109 44 D CB 0.706 41.708 40.800 0.337 0.000 1.428 44 D HN 0.359 nan 8.370 nan 0.000 0.586 45 S N -1.867 113.862 115.700 0.048 0.000 2.515 45 S HA -0.095 4.375 4.470 0.000 0.000 0.231 45 S C 1.534 176.055 174.600 -0.132 0.000 0.987 45 S CA 1.415 59.336 58.200 -0.465 0.000 0.936 45 S CB -1.155 61.784 63.200 -0.436 0.000 0.766 45 S HN 0.699 nan 8.310 nan 0.000 0.528 46 T N -2.599 111.997 114.554 0.072 0.000 3.040 46 T HA 0.369 4.719 4.350 0.000 0.000 0.252 46 T C 0.577 175.353 174.700 0.128 0.000 1.064 46 T CA 0.375 62.528 62.100 0.088 0.000 1.110 46 T CB 0.029 68.961 68.868 0.107 0.000 0.921 46 T HN 0.340 nan 8.240 nan 0.000 0.480 47 S N -1.295 114.550 115.700 0.242 0.000 2.580 47 S HA 0.571 5.041 4.470 0.000 0.000 0.281 47 S C -0.088 174.780 174.600 0.448 0.000 1.129 47 S CA -0.414 57.954 58.200 0.280 0.000 0.862 47 S CB 0.939 64.145 63.200 0.010 0.000 1.090 47 S HN 0.674 nan 8.310 nan 0.000 0.451 48 G N 1.247 110.360 108.800 0.522 0.000 2.630 48 G HA2 0.741 4.701 3.960 0.000 0.000 0.223 48 G HA3 0.741 4.701 3.960 0.000 0.000 0.223 48 G C -0.362 174.307 174.900 -0.385 0.000 1.434 48 G CA -0.108 45.181 45.100 0.315 0.000 1.057 48 G HN 1.030 nan 8.290 nan 0.000 0.570 49 S N -2.828 112.402 115.700 -0.784 0.000 2.570 49 S HA 0.724 5.194 4.470 0.000 0.000 0.270 49 S C -0.551 173.371 174.600 -1.131 0.000 1.149 49 S CA 0.126 57.564 58.200 -1.269 0.000 0.837 49 S CB 1.538 64.379 63.200 -0.597 0.000 1.124 49 S HN 1.591 nan 8.310 nan 0.000 0.465 50 G N 1.456 109.510 108.800 -1.243 0.000 2.704 50 G HA2 0.716 4.676 3.960 0.000 0.000 0.293 50 G HA3 0.716 4.676 3.960 0.000 0.000 0.293 50 G C -1.537 173.314 174.900 -0.082 0.000 1.421 50 G CA -0.651 44.182 45.100 -0.444 0.000 0.870 50 G HN 0.921 nan 8.290 nan 0.000 0.492 51 F N -0.776 119.185 119.950 0.019 0.000 2.640 51 F HA 0.937 5.464 4.527 -0.000 0.000 0.324 51 F C -0.526 175.339 175.800 0.109 0.000 1.077 51 F CA -1.494 56.569 58.000 0.105 0.000 0.965 51 F CB 2.491 41.621 39.000 0.218 0.000 1.351 51 F HN 0.589 nan 8.300 nan 0.000 0.487 52 K N 1.125 121.667 120.400 0.237 0.000 2.525 52 K HA 0.470 4.790 4.320 0.000 0.000 0.254 52 K C -1.001 175.623 176.600 0.040 0.000 0.934 52 K CA -0.707 55.499 56.287 -0.135 0.000 0.802 52 K CB 2.121 34.393 32.500 -0.380 0.000 1.295 52 K HN 1.033 nan 8.250 nan 0.000 0.433 53 S N 3.051 118.726 115.700 -0.043 0.000 2.573 53 S HA 0.083 4.553 4.470 0.000 0.000 0.277 53 S C 1.419 175.999 174.600 -0.033 0.000 1.346 53 S CA -0.399 57.679 58.200 -0.204 0.000 1.034 53 S CB 0.385 63.522 63.200 -0.105 0.000 0.879 53 S HN 0.617 nan 8.310 nan 0.000 0.528 54 I N 1.026 121.525 120.570 -0.118 0.000 2.353 54 I HA -0.076 4.094 4.170 0.000 0.000 0.248 54 I C 0.951 177.117 176.117 0.082 0.000 1.119 54 I CA 0.744 62.030 61.300 -0.023 0.000 1.417 54 I CB -0.260 37.681 38.000 -0.097 0.000 1.078 54 I HN 0.610 nan 8.210 nan 0.000 0.421 55 N N 1.146 119.804 118.700 -0.071 0.000 2.443 55 N HA 0.321 5.061 4.740 0.000 0.000 0.293 55 N C -0.506 174.568 175.510 -0.726 0.000 1.159 55 N CA -0.485 52.333 53.050 -0.388 0.000 0.904 55 N CB 1.839 39.961 38.487 -0.609 0.000 1.214 55 N HN 0.054 nan 8.380 nan 0.000 0.513 56 R N 1.241 121.062 120.500 -1.132 0.000 2.532 56 R HA 0.374 4.714 4.340 0.000 0.000 0.295 56 R C -1.275 174.507 176.300 -0.862 0.000 0.968 56 R CA -0.359 54.931 56.100 -1.351 0.000 0.916 56 R CB 0.683 29.931 30.300 -1.753 0.000 1.124 56 R HN 0.508 nan 8.270 nan 0.000 0.463 57 Y N 1.664 121.814 120.300 -0.250 0.000 2.524 57 Y HA 0.304 4.854 4.550 -0.000 0.000 0.344 57 Y C 1.025 177.032 175.900 0.179 0.000 1.012 57 Y CA -0.777 57.355 58.100 0.054 0.000 1.068 57 Y CB 1.938 40.582 38.460 0.307 0.000 1.249 57 Y HN 0.583 nan 8.280 nan 0.000 0.468 58 R N -0.340 120.311 120.500 0.253 0.000 2.307 58 R HA 0.437 4.777 4.340 0.000 0.000 0.200 58 R C -0.545 175.468 176.300 -0.478 0.000 0.893 58 R CA 0.497 56.596 56.100 -0.002 0.000 1.042 58 R CB 0.478 30.755 30.300 -0.037 0.000 1.059 58 R HN 0.537 nan 8.270 nan 0.000 0.530 59 S N -1.679 113.921 115.700 -0.166 0.000 2.627 59 S HA 0.728 5.198 4.470 0.000 0.000 0.268 59 S C -0.493 174.187 174.600 0.133 0.000 1.130 59 S CA -0.429 57.599 58.200 -0.288 0.000 0.819 59 S CB 1.493 64.484 63.200 -0.347 0.000 1.100 59 S HN 0.543 nan 8.310 nan 0.000 0.465 60 G N -0.224 108.595 108.800 0.033 0.000 2.356 60 G HA2 0.368 4.328 3.960 0.000 0.000 0.300 60 G HA3 0.368 4.328 3.960 0.000 0.000 0.300 60 G C -2.248 172.470 174.900 -0.302 0.000 1.331 60 G CA -0.657 44.272 45.100 -0.285 0.000 0.905 60 G HN 1.570 nan 8.290 nan 0.000 0.587 61 Y N 0.262 120.293 120.300 -0.448 0.000 2.331 61 Y HA 0.753 5.303 4.550 -0.000 0.000 0.338 61 Y C -1.045 174.599 175.900 -0.427 0.000 0.976 61 Y CA -1.176 56.873 58.100 -0.086 0.000 1.137 61 Y CB 0.985 39.508 38.460 0.105 0.000 1.172 61 Y HN 0.384 nan 8.280 nan 0.000 0.478 62 F N 4.932 124.835 119.950 -0.078 0.000 2.496 62 F HA 0.687 5.214 4.527 -0.000 0.000 0.341 62 F C 0.362 176.298 175.800 0.227 0.000 1.134 62 F CA -0.809 57.283 58.000 0.153 0.000 0.968 62 F CB 1.858 40.954 39.000 0.161 0.000 1.205 62 F HN 0.663 nan 8.300 nan 0.000 0.436 63 G N 1.168 110.226 108.800 0.430 0.000 2.612 63 G HA2 0.849 4.809 3.960 0.000 0.000 0.298 63 G HA3 0.849 4.809 3.960 0.000 0.000 0.298 63 G C -1.966 173.005 174.900 0.118 0.000 1.336 63 G CA -1.019 44.210 45.100 0.215 0.000 0.953 63 G HN 0.875 nan 8.290 nan 0.000 0.482 64 A N 0.787 123.500 122.820 -0.177 0.000 2.594 64 A HA 0.720 5.040 4.320 0.000 0.000 0.295 64 A C -0.762 176.756 177.584 -0.110 0.000 1.071 64 A CA -0.855 51.035 52.037 -0.246 0.000 0.685 64 A CB 1.298 20.050 19.000 -0.414 0.000 1.285 64 A HN 0.610 nan 8.150 nan 0.000 0.405 65 N N 0.872 119.488 118.700 -0.139 0.000 2.444 65 N HA 0.531 5.271 4.740 0.000 0.000 0.271 65 N C -1.056 174.516 175.510 0.103 0.000 1.069 65 N CA 0.110 53.154 53.050 -0.010 0.000 0.965 65 N CB 0.778 39.216 38.487 -0.083 0.000 1.092 65 N HN 0.514 nan 8.380 nan 0.000 0.476 66 I N 1.616 122.291 120.570 0.175 0.000 2.545 66 I HA 0.329 4.499 4.170 0.000 0.000 0.292 66 I C -0.261 175.727 176.117 -0.216 0.000 1.040 66 I CA -0.757 60.486 61.300 -0.095 0.000 1.068 66 I CB 2.336 40.160 38.000 -0.292 0.000 1.251 66 I HN 0.264 nan 8.210 nan 0.000 0.424 67 K N 6.322 126.370 120.400 -0.585 0.000 2.345 67 K HA 0.687 5.007 4.320 0.000 0.000 0.255 67 K C -1.435 174.835 176.600 -0.550 0.000 0.934 67 K CA -0.532 55.354 56.287 -0.668 0.000 0.801 67 K CB 1.646 33.470 32.500 -1.127 0.000 1.137 67 K HN 0.541 nan 8.250 nan 0.000 0.424 68 L N 2.314 123.225 121.223 -0.520 0.000 2.400 68 L HA 0.408 4.748 4.340 0.000 0.000 0.264 68 L C 0.148 176.879 176.870 -0.232 0.000 1.061 68 L CA -1.017 53.531 54.840 -0.487 0.000 0.799 68 L CB 1.348 42.840 42.059 -0.946 0.000 1.240 68 L HN 0.650 nan 8.230 nan 0.000 0.461 69 Q N 0.799 120.572 119.800 -0.046 0.000 2.267 69 Q HA 0.270 4.610 4.340 0.000 0.000 0.255 69 Q C -0.325 175.763 176.000 0.147 0.000 0.923 69 Q CA -0.564 55.276 55.803 0.060 0.000 0.925 69 Q CB 1.396 30.215 28.738 0.136 0.000 1.195 69 Q HN 0.742 nan 8.270 nan 0.000 0.417 70 S N 2.643 118.386 115.700 0.073 0.000 2.655 70 S HA 0.830 5.300 4.470 0.000 0.000 0.265 70 S C 0.644 175.261 174.600 0.027 0.000 1.240 70 S CA -0.113 58.124 58.200 0.062 0.000 0.986 70 S CB 0.999 64.210 63.200 0.018 0.000 0.985 70 S HN 1.221 nan 8.310 nan 0.000 0.562 71 G N 0.071 108.853 108.800 -0.030 0.000 2.584 71 G HA2 -0.254 3.706 3.960 0.000 0.000 0.229 71 G HA3 -0.254 3.706 3.960 0.000 0.000 0.229 71 G C -0.569 174.249 174.900 -0.137 0.000 1.320 71 G CA -0.113 44.941 45.100 -0.078 0.000 0.891 71 G HN 1.281 nan 8.290 nan 0.000 0.573 72 Y N 2.260 122.360 120.300 -0.333 0.000 2.650 72 Y HA 0.405 4.955 4.550 0.000 0.000 0.342 72 Y C 1.751 177.576 175.900 -0.124 0.000 1.110 72 Y CA 1.512 59.380 58.100 -0.386 0.000 1.438 72 Y CB 0.648 38.565 38.460 -0.905 0.000 1.181 72 Y HN 0.926 nan 8.280 nan 0.000 0.526 73 T N 2.012 116.361 114.554 -0.342 0.000 3.332 73 T HA 0.505 4.855 4.350 0.000 0.000 0.304 73 T C 0.278 174.675 174.700 -0.506 0.000 0.971 73 T CA -0.092 61.836 62.100 -0.286 0.000 0.954 73 T CB -0.420 68.324 68.868 -0.207 0.000 1.175 73 T HN 0.685 nan 8.240 nan 0.000 0.519 74 A N 0.559 122.979 122.820 -0.667 0.000 2.531 74 A HA 0.563 4.883 4.320 0.000 0.000 0.236 74 A C 1.781 179.142 177.584 -0.373 0.000 1.062 74 A CA 0.560 52.284 52.037 -0.522 0.000 0.760 74 A CB -0.967 17.692 19.000 -0.570 0.000 0.995 74 A HN 1.679 nan 8.150 nan 0.000 0.501 75 G N 0.464 109.043 108.800 -0.368 0.000 2.184 75 G HA2 -0.182 3.778 3.960 0.000 0.000 0.264 75 G HA3 -0.182 3.778 3.960 0.000 0.000 0.264 75 G C 0.210 174.795 174.900 -0.525 0.000 0.975 75 G CA 0.366 45.222 45.100 -0.408 0.000 0.642 75 G HN 1.492 nan 8.290 nan 0.000 0.536 76 V N 1.645 121.245 119.914 -0.523 0.000 2.427 76 V HA 0.647 4.767 4.120 0.000 0.000 0.286 76 V C 0.525 176.386 176.094 -0.388 0.000 1.034 76 V CA -0.624 61.384 62.300 -0.487 0.000 0.893 76 V CB 1.748 33.262 31.823 -0.514 0.000 0.982 76 V HN 0.292 nan 8.190 nan 0.000 0.452 77 I N 3.625 123.918 120.570 -0.462 0.000 2.404 77 I HA 0.414 4.584 4.170 0.000 0.000 0.293 77 I C 0.022 176.170 176.117 0.051 0.000 0.992 77 I CA -0.148 60.977 61.300 -0.291 0.000 1.149 77 I CB 2.135 39.790 38.000 -0.575 0.000 1.315 77 I HN 0.528 nan 8.210 nan 0.000 0.446 78 T N 4.465 119.163 114.554 0.240 0.000 2.779 78 T HA 0.451 4.801 4.350 0.000 0.000 0.280 78 T C -0.174 174.851 174.700 0.542 0.000 0.987 78 T CA -0.635 61.703 62.100 0.397 0.000 0.966 78 T CB 1.217 70.240 68.868 0.259 0.000 0.933 78 T HN 0.712 nan 8.240 nan 0.000 0.442 79 S N 2.405 118.489 115.700 0.640 0.000 2.599 79 S HA 0.874 5.344 4.470 0.000 0.000 0.294 79 S C -1.244 173.853 174.600 0.827 0.000 1.094 79 S CA -0.918 57.664 58.200 0.636 0.000 0.931 79 S CB 1.791 65.340 63.200 0.582 0.000 1.093 79 S HN 0.590 nan 8.310 nan 0.000 0.488 80 F N 2.523 122.821 119.950 0.579 0.000 2.787 80 F HA 0.617 5.144 4.527 -0.000 0.000 0.340 80 F C -1.745 174.347 175.800 0.487 0.000 1.232 80 F CA -0.524 57.797 58.000 0.534 0.000 1.051 80 F CB 1.118 40.482 39.000 0.607 0.000 1.330 80 F HN 0.877 nan 8.300 nan 0.000 0.522 81 Y N 4.389 124.550 120.300 -0.231 0.000 2.656 81 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 81 Y C -2.221 173.554 175.900 -0.209 0.000 1.179 81 Y CA -2.026 55.993 58.100 -0.135 0.000 1.050 81 Y CB 1.125 39.580 38.460 -0.008 0.000 1.308 81 Y HN 0.436 nan 8.280 nan 0.000 0.456 82 L N 2.453 123.614 121.223 -0.103 0.000 2.325 82 L HA 0.828 5.168 4.340 0.000 0.000 0.278 82 L C -0.078 176.797 176.870 0.008 0.000 1.023 82 L CA -0.819 53.888 54.840 -0.222 0.000 0.811 82 L CB 1.793 43.562 42.059 -0.483 0.000 1.249 82 L HN 0.817 nan 8.230 nan 0.000 0.431 83 S N 0.771 116.535 115.700 0.106 0.000 2.565 83 S HA 0.446 4.916 4.470 0.000 0.000 0.269 83 S C -0.978 173.781 174.600 0.265 0.000 1.153 83 S CA -0.703 57.590 58.200 0.155 0.000 0.835 83 S CB 1.494 64.740 63.200 0.077 0.000 1.122 83 S HN 0.786 nan 8.310 nan 0.000 0.462 84 N N 1.195 120.019 118.700 0.207 0.000 2.365 84 N HA 0.103 4.843 4.740 0.000 0.000 0.257 84 N C 0.345 175.925 175.510 0.116 0.000 1.287 84 N CA -0.113 53.112 53.050 0.292 0.000 0.882 84 N CB -0.906 37.811 38.487 0.383 0.000 1.250 84 N HN 0.687 nan 8.380 nan 0.000 0.507 85 N N 0.626 119.189 118.700 -0.228 0.000 2.272 85 N HA -0.271 4.469 4.740 0.000 0.000 0.185 85 N C 1.221 176.573 175.510 -0.263 0.000 1.014 85 N CA 1.190 53.906 53.050 -0.557 0.000 0.870 85 N CB -0.119 37.712 38.487 -1.092 0.000 0.975 85 N HN 0.358 nan 8.380 nan 0.000 0.433 86 Q N -0.824 118.862 119.800 -0.190 0.000 2.389 86 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 86 Q C 0.658 176.576 176.000 -0.138 0.000 0.944 86 Q CA 0.706 56.411 55.803 -0.163 0.000 0.908 86 Q CB 0.331 28.962 28.738 -0.179 0.000 1.002 86 Q HN 0.547 nan 8.270 nan 0.000 0.493 87 D N -0.714 119.604 120.400 -0.138 0.000 2.277 87 D HA -0.022 4.618 4.640 0.000 0.000 0.209 87 D C -0.101 175.838 176.300 -0.602 0.000 0.970 87 D CA 0.854 54.645 54.000 -0.349 0.000 0.874 87 D CB 0.403 40.958 40.800 -0.409 0.000 0.982 87 D HN 0.240 nan 8.370 nan 0.000 0.504 88 Y N 1.094 121.430 120.300 0.061 0.000 2.562 88 Y HA 0.269 4.819 4.550 0.000 0.000 0.363 88 Y C -2.233 173.704 175.900 0.061 0.000 0.991 88 Y CA -2.256 55.885 58.100 0.068 0.000 1.121 88 Y CB 1.088 39.607 38.460 0.099 0.000 1.159 88 Y HN -0.187 nan 8.280 nan 0.000 0.651 89 P HA 0.020 nan 4.420 nan 0.000 0.263 89 P C 1.076 178.431 177.300 0.092 0.000 1.195 89 P CA 1.619 64.748 63.100 0.048 0.000 0.762 89 P CB 1.152 32.843 31.700 -0.014 0.000 0.799 90 G N 2.907 111.776 108.800 0.115 0.000 2.225 90 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 90 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 90 G C 0.374 175.327 174.900 0.088 0.000 0.988 90 G CA 0.468 45.622 45.100 0.089 0.000 0.625 90 G HN 0.663 nan 8.290 nan 0.000 0.527 91 K N 1.001 121.476 120.400 0.125 0.000 3.262 91 K HA 0.259 4.579 4.320 0.000 0.000 0.166 91 K C 0.207 176.854 176.600 0.079 0.000 1.091 91 K CA -0.512 55.807 56.287 0.054 0.000 0.798 91 K CB -0.037 32.488 32.500 0.041 0.000 0.953 91 K HN 0.682 nan 8.250 nan 0.000 0.588 92 H N -1.406 117.695 119.070 0.053 0.000 2.713 92 H HA 0.488 5.044 4.556 0.000 0.000 0.340 92 H C -1.126 174.222 175.328 0.034 0.000 1.271 92 H CA -0.701 55.391 56.048 0.072 0.000 1.306 92 H CB 1.463 31.263 29.762 0.064 0.000 1.839 92 H HN 0.080 nan 8.280 nan 0.000 0.627 93 D N 0.191 120.686 120.400 0.157 0.000 2.269 93 D HA 0.398 5.038 4.640 0.000 0.000 0.244 93 D C -0.518 175.858 176.300 0.127 0.000 0.992 93 D CA -0.467 53.568 54.000 0.058 0.000 0.894 93 D CB 2.796 43.592 40.800 -0.008 0.000 1.248 93 D HN 0.563 nan 8.370 nan 0.000 0.468 94 E N 0.337 120.561 120.200 0.040 0.000 2.372 94 E HA 0.512 4.862 4.350 0.000 0.000 0.279 94 E C -1.337 175.241 176.600 -0.037 0.000 0.946 94 E CA -0.625 55.787 56.400 0.020 0.000 0.769 94 E CB 2.255 31.941 29.700 -0.023 0.000 1.230 94 E HN 0.307 nan 8.360 nan 0.000 0.442 95 I N 2.707 123.242 120.570 -0.058 0.000 2.468 95 I HA 0.363 4.533 4.170 0.000 0.000 0.285 95 I C -1.180 175.036 176.117 0.165 0.000 1.039 95 I CA -0.723 60.568 61.300 -0.014 0.000 1.074 95 I CB 1.673 39.535 38.000 -0.231 0.000 1.228 95 I HN 0.230 nan 8.210 nan 0.000 0.436 96 D N 7.347 127.917 120.400 0.282 0.000 2.498 96 D HA 0.591 5.231 4.640 0.000 0.000 0.247 96 D C -0.532 175.959 176.300 0.317 0.000 1.070 96 D CA -0.224 53.935 54.000 0.265 0.000 0.842 96 D CB 3.163 44.035 40.800 0.120 0.000 1.361 96 D HN 0.291 nan 8.370 nan 0.000 0.484 97 I N 1.439 122.191 120.570 0.304 0.000 2.389 97 I HA 0.235 4.405 4.170 0.000 0.000 0.288 97 I C -0.108 176.012 176.117 0.005 0.000 0.999 97 I CA -0.470 60.904 61.300 0.125 0.000 1.129 97 I CB 1.527 39.657 38.000 0.216 0.000 1.288 97 I HN 0.063 nan 8.210 nan 0.000 0.444 98 E N 5.853 125.951 120.200 -0.171 0.000 2.246 98 E HA 0.418 4.768 4.350 0.000 0.000 0.266 98 E C -1.490 174.917 176.600 -0.322 0.000 0.880 98 E CA -0.649 55.692 56.400 -0.100 0.000 0.762 98 E CB 2.253 32.011 29.700 0.097 0.000 1.180 98 E HN 0.297 nan 8.360 nan 0.000 0.416 99 F N 3.161 123.147 119.950 0.060 0.000 2.404 99 F HA 0.279 4.806 4.527 0.000 0.000 0.358 99 F C 0.101 175.956 175.800 0.092 0.000 1.120 99 F CA -0.716 57.313 58.000 0.048 0.000 1.144 99 F CB 0.500 39.448 39.000 -0.088 0.000 1.133 99 F HN 0.174 nan 8.300 nan 0.000 0.495 100 L N 4.278 125.628 121.223 0.212 0.000 2.257 100 L HA 0.490 4.830 4.340 0.000 0.000 0.290 100 L C 0.902 177.724 176.870 -0.079 0.000 1.044 100 L CA -0.698 54.136 54.840 -0.011 0.000 0.810 100 L CB 0.564 42.576 42.059 -0.078 0.000 1.193 100 L HN 0.750 nan 8.230 nan 0.000 0.425 101 G N 1.655 110.314 108.800 -0.234 0.000 2.712 101 G HA2 0.349 4.309 3.960 0.000 0.000 0.258 101 G HA3 0.349 4.309 3.960 0.000 0.000 0.258 101 G C -0.289 174.278 174.900 -0.556 0.000 1.241 101 G CA 0.035 44.808 45.100 -0.545 0.000 0.923 101 G HN 0.525 nan 8.290 nan 0.000 0.548 102 T N -1.454 112.707 114.554 -0.655 0.000 2.853 102 T HA 0.459 4.809 4.350 0.000 0.000 0.311 102 T C -0.083 174.220 174.700 -0.661 0.000 1.307 102 T CA -0.549 61.217 62.100 -0.556 0.000 1.019 102 T CB 0.962 69.505 68.868 -0.542 0.000 1.264 102 T HN 0.839 nan 8.240 nan 0.000 0.497 103 I N 1.156 121.352 120.570 -0.623 0.000 2.720 103 I HA 0.593 4.763 4.170 0.000 0.000 0.287 103 I C -2.484 173.357 176.117 -0.459 0.000 1.090 103 I CA -2.426 58.446 61.300 -0.713 0.000 1.384 103 I CB 0.257 37.844 38.000 -0.689 0.000 1.420 103 I HN 0.347 nan 8.210 nan 0.000 0.575 104 P HA 0.116 nan 4.420 nan 0.000 0.264 104 P C 0.718 177.904 177.300 -0.190 0.000 1.193 104 P CA 1.024 63.988 63.100 -0.226 0.000 0.763 104 P CB 0.725 32.334 31.700 -0.153 0.000 0.810 105 G N 1.962 110.667 108.800 -0.158 0.000 2.232 105 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 105 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 105 G C 0.035 174.851 174.900 -0.142 0.000 0.996 105 G CA -0.259 44.765 45.100 -0.127 0.000 0.626 105 G HN 0.535 nan 8.290 nan 0.000 0.509 106 K N 1.449 121.737 120.400 -0.187 0.000 2.156 106 K HA 0.582 4.902 4.320 0.000 0.000 0.250 106 K C -2.467 174.002 176.600 -0.219 0.000 0.955 106 K CA -1.769 54.399 56.287 -0.198 0.000 0.855 106 K CB 2.468 34.845 32.500 -0.205 0.000 1.101 106 K HN 0.096 nan 8.250 nan 0.000 0.434 107 P HA 0.117 nan 4.420 nan 0.000 0.279 107 P C -0.906 176.321 177.300 -0.121 0.000 1.252 107 P CA -0.379 62.597 63.100 -0.205 0.000 0.811 107 P CB 0.460 31.947 31.700 -0.355 0.000 1.035 108 Y N -0.085 120.175 120.300 -0.068 0.000 2.550 108 Y HA 0.083 4.633 4.550 0.000 0.000 0.343 108 Y C 1.330 177.335 175.900 0.175 0.000 1.245 108 Y CA 1.244 59.356 58.100 0.020 0.000 1.462 108 Y CB 0.288 38.760 38.460 0.020 0.000 1.340 108 Y HN 0.221 nan 8.280 nan 0.000 0.604 109 T N 4.736 119.484 114.554 0.322 0.000 2.797 109 T HA 0.364 4.714 4.350 0.000 0.000 0.279 109 T C -0.885 173.908 174.700 0.156 0.000 0.991 109 T CA -0.725 61.508 62.100 0.222 0.000 0.979 109 T CB 0.636 69.563 68.868 0.099 0.000 0.943 109 T HN 0.452 nan 8.240 nan 0.000 0.444 110 L N 4.008 125.274 121.223 0.072 0.000 2.255 110 L HA 0.460 4.800 4.340 0.000 0.000 0.289 110 L C -0.014 176.801 176.870 -0.091 0.000 1.046 110 L CA -0.511 54.282 54.840 -0.080 0.000 0.816 110 L CB 0.893 42.922 42.059 -0.049 0.000 1.197 110 L HN 0.627 nan 8.230 nan 0.000 0.427 111 Q N 3.561 123.292 119.800 -0.115 0.000 2.271 111 Q HA 0.422 4.762 4.340 0.000 0.000 0.258 111 Q C -0.792 175.134 176.000 -0.123 0.000 0.936 111 Q CA -0.673 55.094 55.803 -0.061 0.000 0.909 111 Q CB 1.552 30.310 28.738 0.033 0.000 1.253 111 Q HN 0.697 nan 8.270 nan 0.000 0.440 112 T N 1.180 115.619 114.554 -0.190 0.000 2.888 112 T HA 0.651 5.001 4.350 0.000 0.000 0.284 112 T C -0.507 174.059 174.700 -0.224 0.000 1.017 112 T CA -0.808 61.069 62.100 -0.372 0.000 1.022 112 T CB 1.582 69.830 68.868 -1.033 0.000 1.013 112 T HN 0.578 nan 8.240 nan 0.000 0.465 113 N N 0.201 118.831 118.700 -0.118 0.000 2.710 113 N HA 0.572 5.312 4.740 0.000 0.000 0.257 113 N C -2.050 173.459 175.510 -0.002 0.000 1.327 113 N CA -0.634 52.375 53.050 -0.070 0.000 0.861 113 N CB 2.404 40.897 38.487 0.010 0.000 1.532 113 N HN 0.615 nan 8.380 nan 0.000 0.499 114 V N 2.124 121.940 119.914 -0.164 0.000 2.577 114 V HA 0.581 4.701 4.120 0.000 0.000 0.303 114 V C -1.151 174.812 176.094 -0.219 0.000 1.042 114 V CA -0.590 61.581 62.300 -0.216 0.000 0.872 114 V CB 1.296 32.754 31.823 -0.608 0.000 0.998 114 V HN 0.512 nan 8.190 nan 0.000 0.423 115 F N 4.801 124.611 119.950 -0.233 0.000 2.482 115 F HA 0.760 5.287 4.527 -0.000 0.000 0.331 115 F C -0.252 175.427 175.800 -0.202 0.000 1.115 115 F CA -0.739 57.128 58.000 -0.221 0.000 0.955 115 F CB 1.929 40.776 39.000 -0.254 0.000 1.136 115 F HN 0.247 nan 8.300 nan 0.000 0.452 116 I N 3.109 123.665 120.570 -0.024 0.000 2.439 116 I HA 0.281 4.451 4.170 0.000 0.000 0.285 116 I C -0.435 175.664 176.117 -0.031 0.000 1.021 116 I CA -0.738 60.549 61.300 -0.022 0.000 1.091 116 I CB 1.528 39.532 38.000 0.007 0.000 1.242 116 I HN 0.529 nan 8.210 nan 0.000 0.439 117 E N 4.769 124.941 120.200 -0.047 0.000 2.297 117 E HA -0.281 4.069 4.350 0.000 0.000 0.228 117 E C 1.202 177.769 176.600 -0.055 0.000 1.213 117 E CA 0.919 57.285 56.400 -0.058 0.000 0.712 117 E CB -1.294 28.381 29.700 -0.043 0.000 1.202 117 E HN 1.262 nan 8.360 nan 0.000 0.376 118 G N -0.707 108.041 108.800 -0.087 0.000 2.267 118 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 118 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 118 G C 0.352 175.267 174.900 0.025 0.000 0.998 118 G CA 0.401 45.475 45.100 -0.044 0.000 0.620 118 G HN 0.401 nan 8.290 nan 0.000 0.529 119 S N 1.535 117.195 115.700 -0.066 0.000 2.411 119 S HA 0.591 5.061 4.470 0.000 0.000 0.304 119 S C 1.121 175.403 174.600 -0.530 0.000 1.098 119 S CA 0.276 58.353 58.200 -0.204 0.000 1.068 119 S CB 1.134 64.255 63.200 -0.132 0.000 1.032 119 S HN 0.976 nan 8.310 nan 0.000 0.511 120 G N 1.164 109.356 108.800 -1.014 0.000 3.411 120 G HA2 0.306 4.266 3.960 0.000 0.000 0.186 120 G HA3 0.306 4.266 3.960 0.000 0.000 0.186 120 G C -0.415 174.004 174.900 -0.802 0.000 1.766 120 G CA -0.428 43.677 45.100 -1.657 0.000 0.971 120 G HN 0.568 nan 8.290 nan 0.000 0.590 121 D N -0.737 119.275 120.400 -0.646 0.000 2.837 121 D HA -0.126 4.514 4.640 0.000 0.000 0.230 121 D C 0.660 176.677 176.300 -0.473 0.000 1.152 121 D CA 0.736 54.514 54.000 -0.370 0.000 0.736 121 D CB -0.678 39.991 40.800 -0.218 0.000 1.084 121 D HN 0.405 nan 8.370 nan 0.000 0.429 122 R N 0.323 120.406 120.500 -0.695 0.000 2.997 122 R HA 0.194 4.534 4.340 0.000 0.000 0.358 122 R C -0.298 175.607 176.300 -0.658 0.000 1.191 122 R CA -0.414 54.916 56.100 -1.284 0.000 1.113 122 R CB 0.568 30.302 30.300 -0.944 0.000 1.433 122 R HN 0.077 nan 8.270 nan 0.000 0.584 123 E N 1.410 121.482 120.200 -0.213 0.000 2.289 123 E HA 0.179 4.529 4.350 0.000 0.000 0.278 123 E C -0.333 176.429 176.600 0.271 0.000 1.032 123 E CA 0.142 56.579 56.400 0.061 0.000 0.854 123 E CB 1.158 30.934 29.700 0.126 0.000 1.046 123 E HN 0.065 nan 8.360 nan 0.000 0.409 124 M N 3.231 122.914 119.600 0.138 0.000 2.321 124 M HA 0.428 4.908 4.480 0.000 0.000 0.315 124 M C -1.322 175.023 176.300 0.076 0.000 1.052 124 M CA -0.506 54.872 55.300 0.130 0.000 0.936 124 M CB 1.190 33.827 32.600 0.061 0.000 1.639 124 M HN 0.487 nan 8.290 nan 0.000 0.433 125 R N 4.967 125.540 120.500 0.121 0.000 2.670 125 R HA 0.820 5.160 4.340 0.000 0.000 0.289 125 R C -0.861 175.442 176.300 0.005 0.000 0.965 125 R CA -0.695 55.435 56.100 0.049 0.000 0.899 125 R CB 2.347 32.682 30.300 0.057 0.000 1.173 125 R HN 0.818 nan 8.270 nan 0.000 0.456 126 I N -2.690 117.863 120.570 -0.028 0.000 3.095 126 I HA 0.531 4.701 4.170 0.000 0.000 0.310 126 I C -0.696 175.378 176.117 -0.071 0.000 1.196 126 I CA -1.150 60.151 61.300 0.001 0.000 0.985 126 I CB 2.340 40.436 38.000 0.160 0.000 1.250 126 I HN 0.414 nan 8.210 nan 0.000 0.446 127 H N 2.634 121.816 119.070 0.186 0.000 2.570 127 H HA 0.697 5.254 4.556 0.000 0.000 0.342 127 H C -0.784 174.615 175.328 0.119 0.000 1.245 127 H CA -0.625 55.509 56.048 0.143 0.000 1.318 127 H CB 1.951 31.805 29.762 0.154 0.000 1.694 127 H HN 0.454 nan 8.280 nan 0.000 0.592 128 L N 0.220 121.440 121.223 -0.005 0.000 2.322 128 L HA 0.200 4.540 4.340 0.000 0.000 0.269 128 L C 0.257 176.830 176.870 -0.496 0.000 1.012 128 L CA -0.799 53.658 54.840 -0.638 0.000 0.815 128 L CB 1.498 42.805 42.059 -1.253 0.000 1.295 128 L HN 0.730 nan 8.230 nan 0.000 0.438 129 W N 1.065 122.019 121.300 -0.576 0.000 3.391 129 W HA 0.433 5.093 4.660 0.000 0.000 0.372 129 W C -0.399 176.161 176.519 0.068 0.000 1.171 129 W CA -0.847 56.379 57.345 -0.198 0.000 1.862 129 W CB -0.598 28.765 29.460 -0.162 0.000 1.048 129 W HN 0.208 nan 8.180 nan 0.000 0.726 130 F N -1.914 117.932 119.950 -0.172 0.000 2.831 130 F HA 0.442 4.969 4.527 -0.000 0.000 0.318 130 F C -0.939 174.766 175.800 -0.159 0.000 1.174 130 F CA -2.091 55.827 58.000 -0.137 0.000 0.918 130 F CB 0.703 39.548 39.000 -0.258 0.000 1.364 130 F HN -0.304 nan 8.300 nan 0.000 0.475 131 D N 2.466 122.968 120.400 0.170 0.000 2.380 131 D HA 0.345 4.985 4.640 0.000 0.000 0.230 131 D C -1.805 174.582 176.300 0.145 0.000 1.154 131 D CA -2.445 51.602 54.000 0.078 0.000 0.859 131 D CB 1.542 42.392 40.800 0.083 0.000 1.045 131 D HN 0.335 nan 8.370 nan 0.000 0.495 132 P HA -0.033 nan 4.420 nan 0.000 0.245 132 P C 0.965 178.181 177.300 -0.141 0.000 1.212 132 P CA 0.558 63.655 63.100 -0.005 0.000 0.774 132 P CB 0.097 31.674 31.700 -0.205 0.000 0.999 133 T N -4.678 109.816 114.554 -0.100 0.000 3.057 133 T HA 0.025 4.375 4.350 0.000 0.000 0.254 133 T C 1.910 176.565 174.700 -0.075 0.000 1.094 133 T CA 0.252 62.285 62.100 -0.113 0.000 1.088 133 T CB -0.331 68.522 68.868 -0.024 0.000 0.934 133 T HN 0.062 nan 8.240 nan 0.000 0.497 134 Q N 0.600 120.394 119.800 -0.011 0.000 2.204 134 Q HA 0.085 4.425 4.340 0.000 0.000 0.198 134 Q C -0.292 175.702 176.000 -0.010 0.000 0.946 134 Q CA 0.714 56.519 55.803 0.004 0.000 0.859 134 Q CB 0.422 29.190 28.738 0.049 0.000 0.946 134 Q HN 0.560 nan 8.270 nan 0.000 0.474 135 D N -1.606 118.800 120.400 0.010 0.000 2.596 135 D HA 0.178 4.819 4.640 0.000 0.000 0.262 135 D C -1.406 174.868 176.300 -0.042 0.000 1.210 135 D CA -0.568 53.424 54.000 -0.013 0.000 0.873 135 D CB 0.761 41.537 40.800 -0.040 0.000 1.408 135 D HN -0.007 nan 8.370 nan 0.000 0.441 136 Y N 0.570 120.773 120.300 -0.162 0.000 2.319 136 Y HA 0.215 4.765 4.550 -0.000 0.000 0.328 136 Y C 0.859 176.518 175.900 -0.402 0.000 1.133 136 Y CA 0.356 58.351 58.100 -0.174 0.000 1.265 136 Y CB 0.693 39.045 38.460 -0.180 0.000 1.218 136 Y HN 0.086 nan 8.280 nan 0.000 0.508 137 H N 1.276 120.288 119.070 -0.096 0.000 2.747 137 H HA 0.177 4.733 4.556 -0.000 0.000 0.371 137 H C -0.895 174.176 175.328 -0.427 0.000 1.161 137 H CA -1.152 54.672 56.048 -0.373 0.000 1.167 137 H CB 1.978 31.355 29.762 -0.642 0.000 1.732 137 H HN 0.583 nan 8.280 nan 0.000 0.544 138 N N 1.496 120.004 118.700 -0.320 0.000 2.497 138 N HA 0.062 4.802 4.740 0.000 0.000 0.271 138 N C -1.648 173.653 175.510 -0.349 0.000 1.142 138 N CA 0.189 53.119 53.050 -0.200 0.000 0.965 138 N CB 0.325 38.781 38.487 -0.051 0.000 1.077 138 N HN 0.297 nan 8.380 nan 0.000 0.462 139 Y N 1.364 121.776 120.300 0.187 0.000 2.442 139 Y HA 0.719 5.269 4.550 -0.000 0.000 0.344 139 Y C -0.106 175.936 175.900 0.236 0.000 0.976 139 Y CA -1.062 57.209 58.100 0.285 0.000 1.040 139 Y CB 2.068 40.740 38.460 0.354 0.000 1.228 139 Y HN 0.667 nan 8.280 nan 0.000 0.451 140 A N 2.762 125.881 122.820 0.499 0.000 2.594 140 A HA 0.847 5.167 4.320 0.000 0.000 0.295 140 A C -1.747 176.108 177.584 0.452 0.000 1.071 140 A CA -0.663 51.576 52.037 0.337 0.000 0.685 140 A CB 1.200 20.147 19.000 -0.089 0.000 1.285 140 A HN 0.694 nan 8.150 nan 0.000 0.405 141 I N 1.576 122.365 120.570 0.366 0.000 2.378 141 I HA 0.351 4.521 4.170 0.000 0.000 0.291 141 I C -1.147 175.187 176.117 0.361 0.000 0.992 141 I CA -0.530 60.935 61.300 0.276 0.000 1.154 141 I CB 1.611 39.736 38.000 0.209 0.000 1.315 141 I HN 0.713 nan 8.210 nan 0.000 0.448 142 Y N 6.868 127.322 120.300 0.257 0.000 2.335 142 Y HA 0.497 5.047 4.550 -0.000 0.000 0.338 142 Y C -1.458 174.694 175.900 0.419 0.000 0.977 142 Y CA -0.875 57.456 58.100 0.385 0.000 1.114 142 Y CB 1.415 40.206 38.460 0.551 0.000 1.182 142 Y HN 0.603 nan 8.280 nan 0.000 0.463 143 W N 8.029 129.206 121.300 -0.204 0.000 2.884 143 W HA 0.561 5.221 4.660 0.000 0.000 0.336 143 W C -1.641 174.774 176.519 -0.174 0.000 1.038 143 W CA -0.702 56.586 57.345 -0.095 0.000 1.247 143 W CB 1.191 30.675 29.460 0.040 0.000 1.351 143 W HN 0.745 nan 8.180 nan 0.000 0.446 144 T N 2.493 116.866 114.554 -0.302 0.000 2.887 144 T HA 0.546 4.896 4.350 0.000 0.000 0.292 144 T C -2.393 172.204 174.700 -0.170 0.000 1.087 144 T CA -1.985 59.885 62.100 -0.383 0.000 1.009 144 T CB 2.298 71.019 68.868 -0.245 0.000 1.203 144 T HN 0.111 nan 8.240 nan 0.000 0.518 145 P HA -0.006 nan 4.420 nan 0.000 0.229 145 P C 1.145 178.364 177.300 -0.135 0.000 1.150 145 P CA 0.885 63.955 63.100 -0.050 0.000 0.765 145 P CB -0.011 31.640 31.700 -0.081 0.000 0.783 146 S N -2.482 113.148 115.700 -0.116 0.000 2.526 146 S HA 0.138 4.608 4.470 0.000 0.000 0.220 146 S C 0.464 174.972 174.600 -0.153 0.000 1.017 146 S CA -0.373 57.715 58.200 -0.188 0.000 0.930 146 S CB -0.200 62.962 63.200 -0.064 0.000 0.856 146 S HN 0.272 nan 8.310 nan 0.000 0.497 147 E N -0.131 120.148 120.200 0.133 0.000 2.409 147 E HA 0.549 4.899 4.350 0.000 0.000 0.280 147 E C -1.904 175.075 176.600 0.632 0.000 1.079 147 E CA -1.045 55.590 56.400 0.393 0.000 0.840 147 E CB 0.573 30.461 29.700 0.313 0.000 1.309 147 E HN 0.209 nan 8.360 nan 0.000 0.447 148 I N 1.623 122.575 120.570 0.636 0.000 2.498 148 I HA 0.486 4.656 4.170 0.000 0.000 0.290 148 I C -0.722 175.598 176.117 0.338 0.000 1.032 148 I CA -0.826 60.730 61.300 0.426 0.000 1.073 148 I CB 1.698 39.858 38.000 0.267 0.000 1.251 148 I HN 0.432 nan 8.210 nan 0.000 0.426 149 I N 5.525 126.257 120.570 0.270 0.000 2.582 149 I HA 0.418 4.588 4.170 0.000 0.000 0.292 149 I C -1.108 174.992 176.117 -0.028 0.000 1.066 149 I CA -0.483 60.907 61.300 0.150 0.000 1.053 149 I CB 1.890 39.958 38.000 0.112 0.000 1.241 149 I HN 0.264 nan 8.210 nan 0.000 0.421 150 F N 5.007 124.975 119.950 0.030 0.000 2.450 150 F HA 0.608 5.135 4.527 0.000 0.000 0.332 150 F C -0.424 175.356 175.800 -0.033 0.000 1.093 150 F CA -0.536 57.544 58.000 0.132 0.000 1.003 150 F CB 1.175 40.285 39.000 0.183 0.000 1.151 150 F HN 0.121 nan 8.300 nan 0.000 0.474 151 F N 1.198 121.444 119.950 0.493 0.000 2.551 151 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 151 F C -0.767 175.290 175.800 0.430 0.000 1.089 151 F CA -1.154 57.096 58.000 0.417 0.000 0.915 151 F CB 2.095 41.311 39.000 0.361 0.000 1.186 151 F HN -0.008 nan 8.300 nan 0.000 0.456 152 V N 2.406 122.688 119.914 0.615 0.000 2.376 152 V HA 0.260 4.380 4.120 0.000 0.000 0.287 152 V C -0.769 175.573 176.094 0.413 0.000 1.015 152 V CA -1.099 61.475 62.300 0.457 0.000 0.834 152 V CB 1.221 33.354 31.823 0.517 0.000 1.001 152 V HN 0.832 nan 8.190 nan 0.000 0.428 153 D N 3.857 124.372 120.400 0.191 0.000 2.686 153 D HA -0.197 4.443 4.640 0.000 0.000 0.235 153 D C 0.693 177.170 176.300 0.295 0.000 1.160 153 D CA 1.352 55.459 54.000 0.178 0.000 0.645 153 D CB -0.580 40.321 40.800 0.169 0.000 1.039 153 D HN 0.944 nan 8.370 nan 0.000 0.423 154 D N -3.087 117.501 120.400 0.314 0.000 2.978 154 D HA -0.205 4.435 4.640 0.000 0.000 0.205 154 D C 0.229 176.809 176.300 0.465 0.000 1.093 154 D CA 0.974 55.142 54.000 0.280 0.000 1.006 154 D CB -1.045 39.820 40.800 0.108 0.000 1.116 154 D HN 0.346 nan 8.370 nan 0.000 0.419 155 V N 2.256 122.466 119.914 0.492 0.000 2.427 155 V HA 0.222 4.342 4.120 0.000 0.000 0.268 155 V C -1.824 174.532 176.094 0.436 0.000 1.046 155 V CA -0.938 61.609 62.300 0.411 0.000 0.970 155 V CB 1.102 33.156 31.823 0.384 0.000 1.001 155 V HN -0.093 nan 8.190 nan 0.000 0.476 156 P HA 0.222 nan 4.420 nan 0.000 0.276 156 P C 0.631 178.000 177.300 0.114 0.000 1.235 156 P CA -0.011 63.040 63.100 -0.083 0.000 0.772 156 P CB 0.681 32.269 31.700 -0.186 0.000 0.871 157 I N 0.334 121.003 120.570 0.166 0.000 4.035 157 I HA 0.413 4.583 4.170 0.000 0.000 0.321 157 I C 0.584 176.808 176.117 0.178 0.000 1.289 157 I CA 0.141 61.578 61.300 0.229 0.000 1.236 157 I CB 0.429 38.622 38.000 0.322 0.000 1.076 157 I HN 0.158 nan 8.210 nan 0.000 0.418 158 R N 1.541 122.159 120.500 0.197 0.000 2.604 158 R HA 0.509 4.849 4.340 0.000 0.000 0.261 158 R C -1.546 174.953 176.300 0.332 0.000 1.080 158 R CA -0.655 55.594 56.100 0.247 0.000 0.917 158 R CB 2.048 32.469 30.300 0.203 0.000 1.252 158 R HN 0.235 nan 8.270 nan 0.000 0.456 159 R N 3.190 123.867 120.500 0.294 0.000 2.621 159 R HA 0.309 4.649 4.340 0.000 0.000 0.292 159 R C -1.966 174.569 176.300 0.391 0.000 0.969 159 R CA -0.569 55.721 56.100 0.316 0.000 0.887 159 R CB 1.471 31.894 30.300 0.205 0.000 1.180 159 R HN 0.685 nan 8.270 nan 0.000 0.450 160 Y N 6.623 127.113 120.300 0.317 0.000 2.646 160 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 160 Y C -2.410 173.710 175.900 0.366 0.000 1.004 160 Y CA -2.295 56.008 58.100 0.339 0.000 1.301 160 Y CB 1.305 40.004 38.460 0.398 0.000 1.093 160 Y HN 0.515 nan 8.280 nan 0.000 0.530 161 P HA 0.132 nan 4.420 nan 0.000 0.274 161 P C -0.821 176.434 177.300 -0.075 0.000 1.231 161 P CA -0.405 62.729 63.100 0.056 0.000 0.790 161 P CB 1.004 32.701 31.700 -0.004 0.000 0.951 162 R N 2.585 122.887 120.500 -0.331 0.000 2.343 162 R HA 0.069 4.409 4.340 0.000 0.000 0.326 162 R C 0.775 176.941 176.300 -0.223 0.000 1.055 162 R CA 0.255 56.021 56.100 -0.556 0.000 0.961 162 R CB 0.024 29.674 30.300 -1.083 0.000 0.978 162 R HN 0.386 nan 8.270 nan 0.000 0.443 163 K N 1.466 121.803 120.400 -0.105 0.000 2.350 163 K HA 0.072 4.392 4.320 0.000 0.000 0.196 163 K C 0.044 176.631 176.600 -0.022 0.000 1.084 163 K CA 0.562 56.810 56.287 -0.064 0.000 0.967 163 K CB 0.709 33.172 32.500 -0.062 0.000 0.950 163 K HN 0.689 nan 8.250 nan 0.000 0.512 164 S N -0.327 115.388 115.700 0.024 0.000 2.550 164 S HA 0.222 4.692 4.470 0.000 0.000 0.270 164 S C -0.383 174.281 174.600 0.107 0.000 1.145 164 S CA -0.794 57.435 58.200 0.048 0.000 0.852 164 S CB 1.702 64.932 63.200 0.050 0.000 1.119 164 S HN -0.112 nan 8.310 nan 0.000 0.465 165 D N 1.847 122.304 120.400 0.095 0.000 2.149 165 D HA 0.007 4.647 4.640 0.000 0.000 0.198 165 D C 2.135 178.526 176.300 0.152 0.000 0.990 165 D CA 2.004 56.085 54.000 0.134 0.000 0.839 165 D CB -0.586 40.268 40.800 0.090 0.000 0.948 165 D HN 0.768 nan 8.370 nan 0.000 0.460 166 A N 0.084 122.970 122.820 0.110 0.000 2.070 166 A HA -0.089 4.231 4.320 0.000 0.000 0.220 166 A C 1.958 179.618 177.584 0.126 0.000 1.159 166 A CA 1.940 54.033 52.037 0.094 0.000 0.656 166 A CB -0.508 18.530 19.000 0.064 0.000 0.800 166 A HN 0.353 nan 8.150 nan 0.000 0.453 167 T N -5.122 109.544 114.554 0.186 0.000 3.174 167 T HA 0.506 4.856 4.350 0.000 0.000 0.269 167 T C -0.296 174.667 174.700 0.439 0.000 1.017 167 T CA -0.409 61.843 62.100 0.253 0.000 0.899 167 T CB -0.410 68.587 68.868 0.214 0.000 1.077 167 T HN 0.130 nan 8.240 nan 0.000 0.552 168 F N 2.013 122.097 119.950 0.223 0.000 2.569 168 F HA 0.561 5.089 4.527 0.000 0.000 0.312 168 F C -2.945 172.993 175.800 0.230 0.000 1.109 168 F CA -2.602 55.574 58.000 0.293 0.000 0.919 168 F CB 2.160 41.318 39.000 0.263 0.000 1.211 168 F HN -0.174 nan 8.300 nan 0.000 0.446 169 P HA 0.208 nan 4.420 nan 0.000 0.264 169 P C -0.073 177.421 177.300 0.323 0.000 1.236 169 P CA 0.545 63.601 63.100 -0.073 0.000 0.811 169 P CB 0.262 31.754 31.700 -0.347 0.000 0.840 170 L N 2.870 124.284 121.223 0.320 0.000 3.069 170 L HA 0.297 4.637 4.340 0.000 0.000 0.271 170 L C 0.968 178.004 176.870 0.278 0.000 1.201 170 L CA -0.001 55.049 54.840 0.350 0.000 1.015 170 L CB 0.108 42.327 42.059 0.266 0.000 1.371 170 L HN 0.223 nan 8.230 nan 0.000 0.574 171 R N 0.127 120.796 120.500 0.282 0.000 2.828 171 R HA 0.526 4.866 4.340 0.000 0.000 0.264 171 R C -2.545 173.974 176.300 0.364 0.000 1.022 171 R CA -1.901 54.347 56.100 0.246 0.000 1.021 171 R CB 0.749 31.128 30.300 0.132 0.000 1.163 171 R HN -0.248 nan 8.270 nan 0.000 0.494 172 P HA 0.104 nan 4.420 nan 0.000 0.269 172 P C -0.925 176.459 177.300 0.139 0.000 1.209 172 P CA 0.128 63.389 63.100 0.267 0.000 0.776 172 P CB 0.539 32.281 31.700 0.069 0.000 0.876 173 L N 1.842 123.099 121.223 0.056 0.000 2.370 173 L HA 0.561 4.901 4.340 0.000 0.000 0.266 173 L C -0.524 176.255 176.870 -0.151 0.000 1.002 173 L CA -0.753 54.025 54.840 -0.103 0.000 0.818 173 L CB 1.486 43.280 42.059 -0.442 0.000 1.325 173 L HN 0.377 nan 8.230 nan 0.000 0.418 174 W N 0.755 122.011 121.300 -0.075 0.000 2.497 174 W HA 0.635 5.295 4.660 0.000 0.000 0.359 174 W C -0.442 175.873 176.519 -0.340 0.000 1.131 174 W CA -0.630 56.600 57.345 -0.193 0.000 1.280 174 W CB 0.930 30.153 29.460 -0.394 0.000 1.319 174 W HN -0.014 nan 8.180 nan 0.000 0.626 175 V N 1.983 121.813 119.914 -0.140 0.000 2.567 175 V HA 0.380 4.500 4.120 0.000 0.000 0.289 175 V C -0.860 174.953 176.094 -0.468 0.000 1.049 175 V CA -0.836 61.292 62.300 -0.287 0.000 0.969 175 V CB 0.121 31.926 31.823 -0.030 0.000 0.995 175 V HN 0.424 nan 8.190 nan 0.000 0.471 176 Y N 1.141 121.037 120.300 -0.673 0.000 2.588 176 Y HA 0.813 5.363 4.550 -0.000 0.000 0.343 176 Y C 0.484 175.736 175.900 -1.080 0.000 1.065 176 Y CA -0.568 56.986 58.100 -0.909 0.000 1.038 176 Y CB 2.656 40.359 38.460 -1.263 0.000 1.297 176 Y HN 0.825 nan 8.280 nan 0.000 0.467 177 G N 0.169 108.246 108.800 -1.204 0.000 2.690 177 G HA2 0.669 4.629 3.960 0.000 0.000 0.291 177 G HA3 0.669 4.629 3.960 0.000 0.000 0.291 177 G C -1.510 173.157 174.900 -0.388 0.000 1.403 177 G CA -0.782 43.853 45.100 -0.774 0.000 0.864 177 G HN 0.886 nan 8.290 nan 0.000 0.480 178 S N -1.713 114.123 115.700 0.228 0.000 2.587 178 S HA 0.713 5.183 4.470 0.000 0.000 0.269 178 S C -1.628 173.299 174.600 0.546 0.000 1.154 178 S CA -0.757 57.660 58.200 0.360 0.000 0.824 178 S CB 1.777 65.254 63.200 0.462 0.000 1.118 178 S HN 1.101 nan 8.310 nan 0.000 0.462 179 V N 3.080 123.281 119.914 0.478 0.000 2.444 179 V HA 0.842 4.962 4.120 0.000 0.000 0.294 179 V C -0.761 175.685 176.094 0.587 0.000 1.022 179 V CA -0.254 62.335 62.300 0.483 0.000 0.850 179 V CB 1.116 33.167 31.823 0.380 0.000 0.992 179 V HN 0.979 nan 8.190 nan 0.000 0.426 180 W N 2.724 124.182 121.300 0.263 0.000 3.074 180 W HA 0.554 5.214 4.660 -0.000 0.000 0.332 180 W C -1.656 174.939 176.519 0.128 0.000 1.253 180 W CA -1.174 56.336 57.345 0.276 0.000 1.180 180 W CB 1.551 31.203 29.460 0.320 0.000 1.445 180 W HN 0.531 nan 8.180 nan 0.000 0.573 181 D N 1.619 122.150 120.400 0.219 0.000 2.380 181 D HA 0.448 5.088 4.640 0.000 0.000 0.230 181 D C -0.050 176.097 176.300 -0.256 0.000 1.154 181 D CA -0.088 53.884 54.000 -0.047 0.000 0.859 181 D CB 0.964 41.893 40.800 0.215 0.000 1.045 181 D HN 0.497 nan 8.370 nan 0.000 0.495 182 A N 3.230 125.581 122.820 -0.782 0.000 2.965 182 A HA 0.219 4.539 4.320 0.000 0.000 0.304 182 A C 1.720 178.920 177.584 -0.640 0.000 1.214 182 A CA -0.413 51.053 52.037 -0.952 0.000 0.977 182 A CB 0.021 17.933 19.000 -1.813 0.000 1.127 182 A HN 0.453 nan 8.150 nan 0.000 0.572 183 S N 0.633 116.141 115.700 -0.319 0.000 2.402 183 S HA -0.209 4.261 4.470 0.000 0.000 0.233 183 S C 2.427 176.934 174.600 -0.154 0.000 1.030 183 S CA 2.015 60.086 58.200 -0.214 0.000 1.003 183 S CB -0.203 62.953 63.200 -0.072 0.000 0.813 183 S HN 1.020 nan 8.310 nan 0.000 0.477 184 S N 0.780 116.444 115.700 -0.060 0.000 2.419 184 S HA -0.104 4.366 4.470 0.000 0.000 0.235 184 S C 1.433 176.113 174.600 0.134 0.000 1.019 184 S CA 1.158 59.399 58.200 0.068 0.000 0.982 184 S CB -0.510 62.798 63.200 0.181 0.000 0.789 184 S HN 0.950 nan 8.310 nan 0.000 0.490 185 W N -1.051 120.196 121.300 -0.089 0.000 1.952 185 W HA 0.611 5.271 4.660 0.000 0.000 0.236 185 W C 1.491 177.935 176.519 -0.124 0.000 0.880 185 W CA 0.006 57.293 57.345 -0.097 0.000 1.095 185 W CB -0.290 29.129 29.460 -0.068 0.000 0.933 185 W HN 0.259 nan 8.180 nan 0.000 0.553 186 A N 2.427 124.781 122.820 -0.778 0.000 1.858 186 A HA -0.028 4.292 4.320 0.000 0.000 0.216 186 A C 1.117 178.486 177.584 -0.359 0.000 1.190 186 A CA 2.120 53.634 52.037 -0.871 0.000 0.617 186 A CB -1.216 17.199 19.000 -0.975 0.000 0.827 186 A HN 0.113 nan 8.150 nan 0.000 0.443 187 T N 1.033 115.423 114.554 -0.273 0.000 2.781 187 T HA 0.442 4.792 4.350 0.000 0.000 0.305 187 T C -0.499 174.149 174.700 -0.087 0.000 1.001 187 T CA -0.199 61.807 62.100 -0.157 0.000 0.950 187 T CB 0.615 69.390 68.868 -0.155 0.000 0.955 187 T HN 0.490 nan 8.240 nan 0.000 0.471 188 E N 2.922 123.092 120.200 -0.051 0.000 2.269 188 E HA -0.260 4.090 4.350 0.000 0.000 0.223 188 E C -0.065 176.482 176.600 -0.088 0.000 1.244 188 E CA -0.156 56.210 56.400 -0.057 0.000 0.713 188 E CB -1.169 28.500 29.700 -0.050 0.000 1.178 188 E HN 0.721 nan 8.360 nan 0.000 0.370 189 N N -1.884 116.793 118.700 -0.038 0.000 2.741 189 N HA -0.243 4.497 4.740 0.000 0.000 0.250 189 N C 0.704 176.204 175.510 -0.016 0.000 1.115 189 N CA 2.161 55.214 53.050 0.004 0.000 0.724 189 N CB -1.564 36.905 38.487 -0.029 0.000 1.090 189 N HN 0.903 nan 8.380 nan 0.000 0.558 190 G N -0.675 108.085 108.800 -0.067 0.000 2.157 190 G HA2 -0.395 3.565 3.960 0.000 0.000 0.239 190 G HA3 -0.395 3.565 3.960 0.000 0.000 0.239 190 G C 0.776 175.583 174.900 -0.155 0.000 0.982 190 G CA 0.921 45.969 45.100 -0.086 0.000 0.650 190 G HN 0.591 nan 8.290 nan 0.000 0.527 191 K N -0.730 119.504 120.400 -0.276 0.000 2.152 191 K HA 0.001 4.321 4.320 0.000 0.000 0.206 191 K C 0.138 176.351 176.600 -0.645 0.000 1.048 191 K CA 1.106 57.077 56.287 -0.526 0.000 0.933 191 K CB -0.097 31.931 32.500 -0.787 0.000 0.721 191 K HN 0.549 nan 8.250 nan 0.000 0.447 192 Y N 0.283 120.545 120.300 -0.063 0.000 2.373 192 Y HA 0.360 4.910 4.550 0.000 0.000 0.336 192 Y C -0.407 175.445 175.900 -0.080 0.000 0.979 192 Y CA -1.295 56.771 58.100 -0.057 0.000 1.080 192 Y CB 1.977 40.373 38.460 -0.106 0.000 1.190 192 Y HN -0.286 nan 8.280 nan 0.000 0.446 193 K N 1.326 121.804 120.400 0.131 0.000 2.313 193 K HA 0.822 5.142 4.320 0.000 0.000 0.235 193 K C -0.572 176.077 176.600 0.082 0.000 1.035 193 K CA -1.302 55.010 56.287 0.041 0.000 0.868 193 K CB 1.724 34.249 32.500 0.041 0.000 1.232 193 K HN 0.714 nan 8.250 nan 0.000 0.459 194 A N 1.231 124.035 122.820 -0.027 0.000 2.511 194 A HA 0.017 4.337 4.320 0.000 0.000 0.242 194 A C -0.425 177.156 177.584 -0.006 0.000 1.069 194 A CA 0.432 52.395 52.037 -0.124 0.000 0.763 194 A CB -0.049 18.746 19.000 -0.343 0.000 1.001 194 A HN 0.626 nan 8.150 nan 0.000 0.498 195 D N 1.681 122.090 120.400 0.015 0.000 2.440 195 D HA 0.314 4.954 4.640 0.000 0.000 0.252 195 D C -0.307 176.039 176.300 0.076 0.000 1.180 195 D CA -0.297 53.695 54.000 -0.012 0.000 0.894 195 D CB 0.352 40.986 40.800 -0.277 0.000 1.111 195 D HN 0.459 nan 8.370 nan 0.000 0.544 196 Y N 2.018 122.423 120.300 0.174 0.000 2.632 196 Y HA 0.062 4.612 4.550 -0.000 0.000 0.301 196 Y C 2.222 178.109 175.900 -0.022 0.000 1.172 196 Y CA 0.357 58.578 58.100 0.202 0.000 1.328 196 Y CB 0.157 38.718 38.460 0.168 0.000 1.016 196 Y HN 0.266 nan 8.280 nan 0.000 0.529 197 R N -0.915 119.513 120.500 -0.119 0.000 2.200 197 R HA -0.179 4.161 4.340 0.000 0.000 0.234 197 R C 0.484 176.487 176.300 -0.496 0.000 1.127 197 R CA 1.380 57.247 56.100 -0.389 0.000 0.989 197 R CB -0.293 29.611 30.300 -0.660 0.000 0.869 197 R HN 0.472 nan 8.270 nan 0.000 0.459 198 Y N 0.892 121.140 120.300 -0.086 0.000 2.524 198 Y HA 0.077 4.627 4.550 0.000 0.000 0.266 198 Y C 0.722 176.302 175.900 -0.534 0.000 1.180 198 Y CA -0.836 57.163 58.100 -0.168 0.000 1.244 198 Y CB 0.122 38.589 38.460 0.012 0.000 1.125 198 Y HN 0.104 nan 8.280 nan 0.000 0.524 199 Q N 2.082 121.605 119.800 -0.461 0.000 2.454 199 Q HA 0.261 4.601 4.340 0.000 0.000 0.247 199 Q C -2.391 173.396 176.000 -0.356 0.000 1.028 199 Q CA -1.900 53.510 55.803 -0.656 0.000 0.910 199 Q CB 0.107 28.796 28.738 -0.082 0.000 1.276 199 Q HN 0.040 nan 8.270 nan 0.000 0.489 200 P HA 0.186 nan 4.420 nan 0.000 0.276 200 P C -1.309 175.720 177.300 -0.452 0.000 1.252 200 P CA -0.266 62.667 63.100 -0.277 0.000 0.802 200 P CB 0.381 31.968 31.700 -0.188 0.000 1.035 201 F N -0.140 119.913 119.950 0.172 0.000 2.361 201 F HA 0.305 4.832 4.527 0.000 0.000 0.364 201 F C 0.274 176.191 175.800 0.197 0.000 1.117 201 F CA -0.781 57.306 58.000 0.145 0.000 1.071 201 F CB 1.296 40.371 39.000 0.125 0.000 1.188 201 F HN -0.093 nan 8.300 nan 0.000 0.464 202 V N 2.419 122.492 119.914 0.265 0.000 2.483 202 V HA 0.819 4.939 4.120 0.000 0.000 0.295 202 V C 0.306 176.509 176.094 0.182 0.000 1.035 202 V CA -0.813 61.625 62.300 0.230 0.000 0.896 202 V CB 1.612 33.486 31.823 0.086 0.000 0.986 202 V HN 0.870 nan 8.190 nan 0.000 0.447 203 G N 3.233 112.173 108.800 0.234 0.000 2.470 203 G HA2 0.685 4.645 3.960 0.000 0.000 0.320 203 G HA3 0.685 4.645 3.960 0.000 0.000 0.320 203 G C -0.968 174.042 174.900 0.183 0.000 1.245 203 G CA -0.694 44.499 45.100 0.156 0.000 0.935 203 G HN 0.628 nan 8.290 nan 0.000 0.476 204 K N 1.342 121.705 120.400 -0.062 0.000 2.376 204 K HA 0.500 4.820 4.320 0.000 0.000 0.257 204 K C -1.669 174.948 176.600 0.029 0.000 0.939 204 K CA -0.629 55.702 56.287 0.072 0.000 0.809 204 K CB 2.284 34.765 32.500 -0.031 0.000 1.121 204 K HN 0.519 nan 8.250 nan 0.000 0.425 205 Y N 1.102 121.491 120.300 0.149 0.000 2.477 205 Y HA 0.339 4.889 4.550 -0.000 0.000 0.347 205 Y C -0.017 175.769 175.900 -0.190 0.000 0.981 205 Y CA -0.966 57.144 58.100 0.018 0.000 1.033 205 Y CB 2.143 40.641 38.460 0.063 0.000 1.245 205 Y HN 0.663 nan 8.280 nan 0.000 0.455 206 E N -0.498 119.483 120.200 -0.365 0.000 2.439 206 E HA 0.346 4.696 4.350 0.000 0.000 0.279 206 E C -1.599 174.655 176.600 -0.577 0.000 1.077 206 E CA -1.089 55.018 56.400 -0.489 0.000 0.849 206 E CB 1.515 31.039 29.700 -0.292 0.000 1.408 206 E HN 0.430 nan 8.360 nan 0.000 0.457 207 D N 0.192 120.415 120.400 -0.294 0.000 2.737 207 D HA -0.167 4.473 4.640 0.000 0.000 0.238 207 D C -1.006 175.234 176.300 -0.100 0.000 1.157 207 D CA 0.968 54.887 54.000 -0.135 0.000 0.694 207 D CB -1.448 39.267 40.800 -0.143 0.000 1.021 207 D HN 0.272 nan 8.370 nan 0.000 0.420 208 F N 0.565 120.607 119.950 0.153 0.000 2.529 208 F HA 0.170 4.697 4.527 -0.000 0.000 0.365 208 F C 1.572 177.517 175.800 0.241 0.000 1.102 208 F CA 0.246 58.394 58.000 0.246 0.000 1.271 208 F CB 0.633 39.849 39.000 0.359 0.000 1.120 208 F HN -0.277 nan 8.300 nan 0.000 0.579 209 K N 3.938 124.610 120.400 0.453 0.000 2.376 209 K HA 0.588 4.908 4.320 0.000 0.000 0.257 209 K C -1.114 175.708 176.600 0.369 0.000 0.939 209 K CA -0.443 56.066 56.287 0.371 0.000 0.809 209 K CB 1.510 34.254 32.500 0.406 0.000 1.121 209 K HN 0.531 nan 8.250 nan 0.000 0.425 210 L N 2.656 124.017 121.223 0.230 0.000 2.488 210 L HA 0.347 4.687 4.340 0.000 0.000 0.250 210 L C 0.237 177.106 176.870 -0.001 0.000 1.280 210 L CA -0.635 54.248 54.840 0.071 0.000 0.929 210 L CB 1.641 43.766 42.059 0.110 0.000 1.200 210 L HN 0.793 nan 8.230 nan 0.000 0.495 211 G N 0.721 109.511 108.800 -0.017 0.000 3.343 211 G HA2 0.502 4.462 3.960 0.000 0.000 0.279 211 G HA3 0.502 4.462 3.960 0.000 0.000 0.279 211 G C -0.119 174.722 174.900 -0.097 0.000 0.919 211 G CA 0.044 45.133 45.100 -0.019 0.000 1.812 211 G HN 0.435 nan 8.290 nan 0.000 0.584 212 S N -0.792 114.848 115.700 -0.101 0.000 2.685 212 S HA 0.589 5.059 4.470 0.000 0.000 0.282 212 S C -1.000 173.672 174.600 0.121 0.000 1.159 212 S CA -0.559 57.570 58.200 -0.118 0.000 0.833 212 S CB 1.946 64.848 63.200 -0.497 0.000 1.151 212 S HN 0.384 nan 8.310 nan 0.000 0.485 213 c N 2.894 121.628 118.600 0.224 0.000 2.356 213 c HA 0.627 5.197 4.570 0.000 0.000 0.324 213 c C 0.949 175.195 174.090 0.260 0.000 1.167 213 c CA -0.907 55.531 56.329 0.182 0.000 1.420 213 c CB -0.086 42.465 42.510 0.068 0.000 2.036 213 c HN 1.012 nan 8.230 nan 0.000 0.435 214 T N 0.210 114.836 114.554 0.120 0.000 2.795 214 T HA 0.182 4.532 4.350 0.000 0.000 0.314 214 T C 1.338 175.975 174.700 -0.104 0.000 1.069 214 T CA -0.311 61.690 62.100 -0.165 0.000 1.071 214 T CB 0.601 69.302 68.868 -0.278 0.000 0.988 214 T HN 0.374 nan 8.240 nan 0.000 0.543 215 V N 1.587 121.394 119.914 -0.178 0.000 2.469 215 V HA -0.111 4.009 4.120 0.000 0.000 0.251 215 V C 2.496 178.539 176.094 -0.086 0.000 1.064 215 V CA 2.019 64.252 62.300 -0.112 0.000 1.066 215 V CB -1.094 30.643 31.823 -0.144 0.000 0.667 215 V HN 0.878 nan 8.190 nan 0.000 0.461 216 E N 0.375 120.512 120.200 -0.106 0.000 2.481 216 E HA 0.242 4.592 4.350 0.000 0.000 0.195 216 E C 0.973 177.543 176.600 -0.050 0.000 1.047 216 E CA 0.508 56.864 56.400 -0.074 0.000 0.867 216 E CB -0.232 29.418 29.700 -0.084 0.000 0.858 216 E HN 0.640 nan 8.360 nan 0.000 0.513 217 A N 1.172 123.966 122.820 -0.044 0.000 2.425 217 A HA 0.526 4.846 4.320 0.000 0.000 0.242 217 A C 0.577 178.151 177.584 -0.016 0.000 1.077 217 A CA 0.031 52.055 52.037 -0.022 0.000 0.781 217 A CB 0.140 19.138 19.000 -0.004 0.000 1.020 217 A HN 0.251 nan 8.150 nan 0.000 0.494 218 A N 0.981 123.795 122.820 -0.011 0.000 2.507 218 A HA 0.383 4.703 4.320 0.000 0.000 0.235 218 A C 1.506 179.085 177.584 -0.008 0.000 1.070 218 A CA 0.403 52.435 52.037 -0.009 0.000 0.768 218 A CB -0.208 18.789 19.000 -0.006 0.000 1.011 218 A HN 1.892 nan 8.150 nan 0.000 0.502 219 S N 0.672 116.367 115.700 -0.008 0.000 2.507 219 S HA -0.138 4.332 4.470 0.000 0.000 0.235 219 S C 1.740 176.336 174.600 -0.006 0.000 0.988 219 S CA 1.104 59.299 58.200 -0.009 0.000 0.944 219 S CB -0.664 62.531 63.200 -0.008 0.000 0.762 219 S HN 1.467 nan 8.310 nan 0.000 0.526 220 S N 0.523 116.220 115.700 -0.004 0.000 2.423 220 S HA -0.055 4.415 4.470 0.000 0.000 0.231 220 S C 1.099 175.699 174.600 0.000 0.000 1.014 220 S CA 0.352 58.551 58.200 -0.002 0.000 0.965 220 S CB -1.393 61.807 63.200 -0.001 0.000 0.785 220 S HN 0.653 nan 8.310 nan 0.000 0.495 221 c N 3.705 122.306 118.600 0.001 0.000 2.538 221 c HA 0.268 4.838 4.570 0.000 0.000 0.408 221 c C -0.009 174.084 174.090 0.005 0.000 1.421 221 c CA -0.437 55.896 56.329 0.006 0.000 1.642 221 c CB -1.518 40.998 42.510 0.010 0.000 2.553 221 c HN 0.574 nan 8.230 nan 0.000 0.604 222 N N 6.596 125.303 118.700 0.011 0.000 2.314 222 N HA 0.572 5.312 4.740 0.000 0.000 0.304 222 N C -2.539 172.987 175.510 0.026 0.000 1.073 222 N CA -0.833 52.226 53.050 0.015 0.000 0.822 222 N CB 1.852 40.351 38.487 0.020 0.000 1.280 222 N HN 0.567 nan 8.380 nan 0.000 0.489 223 P HA 0.157 nan 4.420 nan 0.000 0.272 223 P C -0.472 176.894 177.300 0.110 0.000 1.240 223 P CA -0.401 62.733 63.100 0.055 0.000 0.791 223 P CB 0.420 32.139 31.700 0.032 0.000 0.978 224 A N 1.478 124.366 122.820 0.115 0.000 2.555 224 A HA 0.199 4.519 4.320 0.000 0.000 0.233 224 A C 0.813 178.483 177.584 0.143 0.000 1.060 224 A CA 0.264 52.349 52.037 0.080 0.000 0.759 224 A CB -0.628 18.369 19.000 -0.005 0.000 0.995 224 A HN 0.583 nan 8.150 nan 0.000 0.506 225 S N 0.734 116.460 115.700 0.043 0.000 2.565 225 S HA 0.325 4.795 4.470 0.000 0.000 0.274 225 S C 0.438 175.006 174.600 -0.053 0.000 1.309 225 S CA -0.173 58.036 58.200 0.016 0.000 1.043 225 S CB 1.211 64.394 63.200 -0.028 0.000 0.939 225 S HN 1.003 nan 8.310 nan 0.000 0.504 226 V N 3.284 123.107 119.914 -0.151 0.000 3.643 226 V HA 0.363 4.483 4.120 0.000 0.000 0.280 226 V C 0.433 176.522 176.094 -0.010 0.000 1.351 226 V CA 0.806 63.008 62.300 -0.163 0.000 1.073 226 V CB 0.387 31.878 31.823 -0.553 0.000 0.863 226 V HN 0.883 nan 8.190 nan 0.000 0.436 227 S N -0.662 114.900 115.700 -0.229 0.000 2.537 227 S HA 0.497 4.967 4.470 0.000 0.000 0.271 227 S C -2.627 171.528 174.600 -0.741 0.000 1.148 227 S CA -0.728 57.144 58.200 -0.547 0.000 0.868 227 S CB 2.140 65.227 63.200 -0.189 0.000 1.115 227 S HN 0.039 nan 8.310 nan 0.000 0.461 228 P HA 0.163 nan 4.420 nan 0.000 0.242 228 P C -0.126 176.717 177.300 -0.762 0.000 1.197 228 P CA 0.650 63.191 63.100 -0.931 0.000 0.765 228 P CB -0.362 30.704 31.700 -1.057 0.000 0.936 229 Y N -1.465 118.723 120.300 -0.186 0.000 2.607 229 Y HA 0.453 5.003 4.550 -0.000 0.000 0.266 229 Y C 1.741 177.602 175.900 -0.066 0.000 1.178 229 Y CA -0.285 57.754 58.100 -0.102 0.000 1.226 229 Y CB -0.380 38.030 38.460 -0.084 0.000 1.144 229 Y HN -0.064 nan 8.280 nan 0.000 0.528 230 G N 1.604 110.397 108.800 -0.011 0.000 2.258 230 G HA2 -0.283 3.677 3.960 0.000 0.000 0.274 230 G HA3 -0.283 3.677 3.960 0.000 0.000 0.274 230 G C -0.088 174.849 174.900 0.062 0.000 1.021 230 G CA 0.926 46.039 45.100 0.022 0.000 0.798 230 G HN 0.576 nan 8.290 nan 0.000 0.507 231 Q N -2.102 117.743 119.800 0.076 0.000 2.791 231 Q HA 0.497 4.837 4.340 0.000 0.000 0.280 231 Q C -0.569 175.496 176.000 0.108 0.000 0.928 231 Q CA -1.346 54.512 55.803 0.093 0.000 0.819 231 Q CB 0.367 29.155 28.738 0.083 0.000 1.552 231 Q HN 0.277 nan 8.270 nan 0.000 0.410 232 L N 2.849 124.139 121.223 0.111 0.000 2.578 232 L HA 0.107 4.447 4.340 0.000 0.000 0.279 232 L C 0.771 177.711 176.870 0.117 0.000 1.227 232 L CA 0.318 55.230 54.840 0.121 0.000 0.900 232 L CB 0.267 42.395 42.059 0.114 0.000 1.144 232 L HN 0.859 nan 8.230 nan 0.000 0.496 233 S N 2.250 118.039 115.700 0.149 0.000 2.608 233 S HA -0.004 4.466 4.470 0.000 0.000 0.261 233 S C 0.814 175.445 174.600 0.052 0.000 1.314 233 S CA -0.324 57.948 58.200 0.120 0.000 0.992 233 S CB 1.196 64.524 63.200 0.213 0.000 0.935 233 S HN 0.758 nan 8.310 nan 0.000 0.564 234 Q N 0.379 120.177 119.800 -0.004 0.000 2.096 234 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 234 Q C 2.175 178.187 176.000 0.019 0.000 0.982 234 Q CA 2.021 57.822 55.803 -0.004 0.000 0.850 234 Q CB -0.308 28.409 28.738 -0.035 0.000 0.901 234 Q HN 0.884 nan 8.270 nan 0.000 0.422 235 Q N -0.259 119.557 119.800 0.028 0.000 2.079 235 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 235 Q C 2.185 178.210 176.000 0.041 0.000 0.974 235 Q CA 1.559 57.379 55.803 0.028 0.000 0.840 235 Q CB 0.031 28.788 28.738 0.032 0.000 0.898 235 Q HN 0.477 nan 8.270 nan 0.000 0.430 236 Q N -0.239 119.604 119.800 0.071 0.000 2.084 236 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 236 Q C 2.207 178.259 176.000 0.088 0.000 0.978 236 Q CA 1.511 57.372 55.803 0.097 0.000 0.844 236 Q CB 0.005 28.829 28.738 0.143 0.000 0.898 236 Q HN 0.216 nan 8.270 nan 0.000 0.426 237 V N 0.753 120.713 119.914 0.075 0.000 2.358 237 V HA -0.263 3.857 4.120 0.000 0.000 0.246 237 V C 2.246 178.383 176.094 0.072 0.000 1.047 237 V CA 1.739 64.082 62.300 0.070 0.000 1.035 237 V CB -0.970 30.887 31.823 0.057 0.000 0.658 237 V HN 0.402 nan 8.190 nan 0.000 0.452 238 A N 0.160 123.015 122.820 0.059 0.000 1.883 238 A HA -0.179 4.141 4.320 0.000 0.000 0.217 238 A C 2.435 180.073 177.584 0.089 0.000 1.186 238 A CA 2.288 54.364 52.037 0.065 0.000 0.624 238 A CB -0.869 18.152 19.000 0.035 0.000 0.822 238 A HN 0.582 nan 8.150 nan 0.000 0.444 239 A N -0.795 122.056 122.820 0.052 0.000 1.933 239 A HA -0.147 4.173 4.320 0.000 0.000 0.218 239 A C 2.287 179.950 177.584 0.133 0.000 1.175 239 A CA 1.988 54.049 52.037 0.040 0.000 0.628 239 A CB -0.525 18.472 19.000 -0.006 0.000 0.814 239 A HN 0.649 nan 8.150 nan 0.000 0.444 240 M N -0.511 119.163 119.600 0.123 0.000 2.117 240 M HA -0.179 4.301 4.480 0.000 0.000 0.262 240 M C 1.912 178.298 176.300 0.145 0.000 1.065 240 M CA 2.089 57.469 55.300 0.134 0.000 1.114 240 M CB -0.231 32.432 32.600 0.106 0.000 1.361 240 M HN 0.525 nan 8.290 nan 0.000 0.408 241 E N -0.804 119.478 120.200 0.136 0.000 2.077 241 E HA -0.264 4.087 4.350 0.000 0.000 0.193 241 E C 1.560 178.252 176.600 0.154 0.000 0.989 241 E CA 1.657 58.128 56.400 0.118 0.000 0.800 241 E CB -0.371 29.387 29.700 0.097 0.000 0.746 241 E HN 0.738 nan 8.360 nan 0.000 0.452 242 W N 1.154 122.455 121.300 0.002 0.000 2.338 242 W HA -0.248 4.412 4.660 -0.000 0.000 0.304 242 W C 2.025 178.570 176.519 0.044 0.000 1.212 242 W CA 1.362 58.709 57.345 0.005 0.000 1.264 242 W CB -0.257 29.183 29.460 -0.033 0.000 1.142 242 W HN -0.183 nan 8.180 nan 0.000 0.512 243 V N 0.668 120.734 119.914 0.253 0.000 2.295 243 V HA -0.360 3.760 4.120 0.000 0.000 0.246 243 V C 2.241 178.395 176.094 0.100 0.000 1.049 243 V CA 2.475 64.862 62.300 0.144 0.000 1.024 243 V CB -0.984 30.944 31.823 0.174 0.000 0.648 243 V HN 0.289 nan 8.190 nan 0.000 0.447 244 Q N -0.495 119.349 119.800 0.074 0.000 2.172 244 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 244 Q C 2.337 178.318 176.000 -0.031 0.000 0.964 244 Q CA 1.326 57.152 55.803 0.039 0.000 0.855 244 Q CB -0.160 28.603 28.738 0.042 0.000 0.918 244 Q HN 0.596 nan 8.270 nan 0.000 0.444 245 K N 0.549 120.906 120.400 -0.072 0.000 2.097 245 K HA -0.118 4.202 4.320 0.000 0.000 0.206 245 K C 1.218 177.682 176.600 -0.227 0.000 1.049 245 K CA 1.304 57.512 56.287 -0.132 0.000 0.933 245 K CB 0.233 32.655 32.500 -0.129 0.000 0.717 245 K HN 0.132 nan 8.250 nan 0.000 0.442 246 N N -1.305 117.182 118.700 -0.355 0.000 2.273 246 N HA 0.025 4.765 4.740 0.000 0.000 0.192 246 N C 0.283 175.362 175.510 -0.718 0.000 1.132 246 N CA 0.484 53.187 53.050 -0.579 0.000 0.887 246 N CB 0.624 38.545 38.487 -0.943 0.000 1.048 246 N HN 0.213 nan 8.380 nan 0.000 0.490 247 Y N -0.113 120.090 120.300 -0.162 0.000 2.448 247 Y HA 0.367 4.917 4.550 -0.000 0.000 0.257 247 Y C 0.627 176.531 175.900 0.006 0.000 1.089 247 Y CA -0.427 57.669 58.100 -0.007 0.000 1.245 247 Y CB 0.667 39.210 38.460 0.139 0.000 1.282 247 Y HN -0.115 nan 8.280 nan 0.000 0.529 248 M N 1.423 121.068 119.600 0.075 0.000 2.200 248 M HA 0.205 4.685 4.480 0.000 0.000 0.355 248 M C 0.875 177.168 176.300 -0.011 0.000 1.283 248 M CA 0.061 55.382 55.300 0.036 0.000 1.124 248 M CB 0.918 33.527 32.600 0.015 0.000 1.625 248 M HN 0.168 nan 8.290 nan 0.000 0.463 249 V N 3.259 123.162 119.914 -0.018 0.000 3.612 249 V HA 0.338 4.458 4.120 0.000 0.000 0.268 249 V C -0.531 175.621 176.094 0.096 0.000 1.365 249 V CA -0.031 62.264 62.300 -0.009 0.000 1.044 249 V CB -0.092 31.661 31.823 -0.115 0.000 0.820 249 V HN 0.846 nan 8.190 nan 0.000 0.444 250 Y N 1.296 121.572 120.300 -0.040 0.000 2.442 250 Y HA 0.719 5.269 4.550 0.000 0.000 0.330 250 Y C -1.484 174.424 175.900 0.013 0.000 1.100 250 Y CA -1.158 56.937 58.100 -0.009 0.000 1.034 250 Y CB 1.789 40.248 38.460 -0.001 0.000 1.285 250 Y HN 0.218 nan 8.280 nan 0.000 0.440 251 N N 3.873 122.125 118.700 -0.747 0.000 2.430 251 N HA 0.155 4.895 4.740 0.000 0.000 0.290 251 N C 0.035 175.097 175.510 -0.747 0.000 1.063 251 N CA -0.677 52.065 53.050 -0.513 0.000 0.883 251 N CB 0.740 39.045 38.487 -0.304 0.000 1.465 251 N HN 0.613 nan 8.380 nan 0.000 0.493 252 Y N 1.240 121.251 120.300 -0.482 0.000 2.207 252 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 252 Y C 1.692 177.522 175.900 -0.116 0.000 1.156 252 Y CA 1.010 58.988 58.100 -0.203 0.000 1.182 252 Y CB -1.057 37.435 38.460 0.054 0.000 0.979 252 Y HN 0.454 nan 8.280 nan 0.000 0.521 253 c N 1.071 119.133 118.600 -0.897 0.000 2.437 253 c HA -0.104 4.466 4.570 0.000 0.000 0.283 253 c C 1.511 175.143 174.090 -0.763 0.000 1.424 253 c CA 1.122 56.907 56.329 -0.906 0.000 1.782 253 c CB -0.897 41.096 42.510 -0.863 0.000 1.833 253 c HN 0.604 nan 8.230 nan 0.000 0.532 254 D N -0.404 119.733 120.400 -0.438 0.000 2.398 254 D HA 0.060 4.700 4.640 0.000 0.000 0.210 254 D C 0.092 176.334 176.300 -0.096 0.000 1.094 254 D CA 0.412 54.257 54.000 -0.259 0.000 0.839 254 D CB -0.247 40.411 40.800 -0.237 0.000 0.963 254 D HN 0.412 nan 8.370 nan 0.000 0.506 255 D N 2.025 122.411 120.400 -0.023 0.000 2.336 255 D HA 0.048 4.688 4.640 0.000 0.000 0.249 255 D C -1.398 175.000 176.300 0.163 0.000 1.213 255 D CA -1.909 52.144 54.000 0.088 0.000 0.870 255 D CB 1.785 42.684 40.800 0.164 0.000 1.076 255 D HN -0.037 nan 8.370 nan 0.000 0.483 256 P HA -0.096 nan 4.420 nan 0.000 0.230 256 P C 0.914 178.207 177.300 -0.012 0.000 1.158 256 P CA 0.810 63.939 63.100 0.048 0.000 0.769 256 P CB -0.024 31.697 31.700 0.035 0.000 0.807 257 T N -4.260 110.304 114.554 0.017 0.000 3.129 257 T HA 0.134 4.484 4.350 0.000 0.000 0.251 257 T C 0.963 175.644 174.700 -0.031 0.000 1.117 257 T CA -0.188 61.910 62.100 -0.003 0.000 1.034 257 T CB -0.135 68.749 68.868 0.027 0.000 0.968 257 T HN -0.106 nan 8.240 nan 0.000 0.526 258 R N 2.291 122.755 120.500 -0.060 0.000 2.407 258 R HA 0.385 4.725 4.340 0.000 0.000 0.303 258 R C -1.071 175.007 176.300 -0.370 0.000 0.981 258 R CA -0.701 55.343 56.100 -0.093 0.000 0.905 258 R CB 1.108 31.464 30.300 0.093 0.000 1.099 258 R HN 0.204 nan 8.270 nan 0.000 0.459 259 D N 2.192 122.459 120.400 -0.222 0.000 2.402 259 D HA 0.040 4.680 4.640 0.000 0.000 0.235 259 D C 0.752 176.956 176.300 -0.161 0.000 1.226 259 D CA -0.074 53.786 54.000 -0.233 0.000 0.918 259 D CB 0.377 41.116 40.800 -0.103 0.000 1.043 259 D HN 0.360 nan 8.370 nan 0.000 0.506 260 H N 2.132 121.212 119.070 0.017 0.000 2.521 260 H HA -0.055 4.501 4.556 -0.000 0.000 0.286 260 H C 1.537 176.879 175.328 0.024 0.000 1.034 260 H CA 0.762 56.822 56.048 0.020 0.000 1.278 260 H CB -0.246 29.503 29.762 -0.021 0.000 1.386 260 H HN 0.373 nan 8.280 nan 0.000 0.567 261 T N 1.445 116.044 114.554 0.075 0.000 2.759 261 T HA -0.096 4.254 4.350 0.000 0.000 0.269 261 T C 2.241 176.972 174.700 0.052 0.000 1.042 261 T CA 0.759 62.890 62.100 0.051 0.000 1.140 261 T CB -0.199 68.679 68.868 0.017 0.000 0.864 261 T HN 0.287 nan 8.240 nan 0.000 0.455 262 L N 1.219 122.470 121.223 0.047 0.000 2.376 262 L HA 0.046 4.386 4.340 0.000 0.000 0.219 262 L C 1.256 178.168 176.870 0.070 0.000 1.133 262 L CA 0.712 55.576 54.840 0.040 0.000 0.816 262 L CB -0.539 41.529 42.059 0.016 0.000 0.933 262 L HN 0.310 nan 8.230 nan 0.000 0.449 263 T N -4.125 110.506 114.554 0.128 0.000 3.331 263 T HA 0.294 4.644 4.350 0.000 0.000 0.381 263 T C -1.933 172.863 174.700 0.161 0.000 1.656 263 T CA -1.683 60.527 62.100 0.184 0.000 1.453 263 T CB 0.842 69.918 68.868 0.348 0.000 1.066 263 T HN -0.133 nan 8.240 nan 0.000 0.655 264 P HA -0.119 nan 4.420 nan 0.000 0.225 264 P C 1.515 178.845 177.300 0.050 0.000 1.148 264 P CA 0.850 63.993 63.100 0.071 0.000 0.779 264 P CB 0.281 32.013 31.700 0.053 0.000 0.780 265 E N -0.359 119.880 120.200 0.065 0.000 2.268 265 E HA -0.101 4.249 4.350 0.000 0.000 0.195 265 E C 0.708 177.293 176.600 -0.025 0.000 0.995 265 E CA 0.266 56.668 56.400 0.004 0.000 0.836 265 E CB -1.386 28.288 29.700 -0.043 0.000 0.763 265 E HN 0.125 nan 8.360 nan 0.000 0.491 266 c N 0.000 118.596 118.600 -0.007 0.000 2.653 266 c HA 0.000 4.570 4.570 0.000 0.000 0.325 266 c CA 0.000 56.254 56.329 -0.125 0.000 1.963 266 c CB 0.000 42.377 42.510 -0.222 0.000 2.134 266 c HN 0.000 nan 8.230 nan 0.000 0.568