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 2cb0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTLTEIKQTP KGIIKADESF NQVKDKIRLP RRILYLGCGS SHFLAKLLAX DATA SEQUENCE VTNXHGGTGV ALPCSEFLYS KEAYPIGKPE LVVGISRSGE TTEVLLALEK DATA SEQUENCE INTPKLGISA YESSLTRACD YSLVVPTIEE SVVXTHSFTA FYFAYLQLLR DATA SEQUENCE HSYGLPLLEA TEVAKATEKA LEYENYIKEI VEDFDFQNVI FLGSGLLYPV DATA SEQUENCE ALEASLKXKE XAIFWSEAYP TFEVRHGFKA IADENTLVVL XAQELFEWHK DATA SEQUENCE KLVNEFKGQR ARVLLISNSQ QEFGQDYSIE VPRLSKDATP IPYLPVVQLL DATA SEQUENCE SYYKAVARGL NPDNPRFLDK VVRWLEHHHH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.564 176.600 -0.060 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 3 T N 2.648 117.176 114.554 -0.043 0.000 2.737 3 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 3 T C 1.660 176.202 174.700 -0.263 0.000 1.038 3 T CA 0.879 62.937 62.100 -0.071 0.000 1.144 3 T CB -0.045 68.862 68.868 0.064 0.000 0.866 3 T HN 0.082 nan 8.240 nan 0.000 0.434 4 L N 0.829 121.731 121.223 -0.536 0.000 1.989 4 L HA -0.201 4.138 4.340 -0.000 0.000 0.211 4 L C 2.736 179.392 176.870 -0.357 0.000 1.071 4 L CA 1.682 56.096 54.840 -0.710 0.000 0.749 4 L CB -0.894 40.666 42.059 -0.832 0.000 0.890 4 L HN 0.325 nan 8.230 nan 0.000 0.431 5 T N -0.572 113.833 114.554 -0.248 0.000 2.665 5 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 5 T C 1.631 176.194 174.700 -0.228 0.000 1.035 5 T CA 1.865 63.855 62.100 -0.185 0.000 1.151 5 T CB -0.209 68.583 68.868 -0.126 0.000 0.862 5 T HN 0.429 nan 8.240 nan 0.000 0.438 6 E N 0.319 120.381 120.200 -0.229 0.000 2.106 6 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 6 E C 2.178 178.545 176.600 -0.388 0.000 0.984 6 E CA 0.728 56.926 56.400 -0.336 0.000 0.806 6 E CB -0.252 29.383 29.700 -0.108 0.000 0.750 6 E HN 0.468 nan 8.360 nan 0.000 0.458 7 I N 1.359 121.798 120.570 -0.218 0.000 2.163 7 I HA -0.310 3.859 4.170 -0.000 0.000 0.243 7 I C 2.120 178.144 176.117 -0.155 0.000 1.085 7 I CA 1.317 62.529 61.300 -0.146 0.000 1.347 7 I CB -0.189 37.722 38.000 -0.149 0.000 1.044 7 I HN -0.001 nan 8.210 nan 0.000 0.408 8 K N 0.391 120.681 120.400 -0.184 0.000 2.360 8 K HA -0.177 4.142 4.320 -0.000 0.000 0.201 8 K C 1.747 178.256 176.600 -0.151 0.000 1.046 8 K CA 0.913 57.118 56.287 -0.138 0.000 0.945 8 K CB -0.147 32.278 32.500 -0.125 0.000 0.750 8 K HN 0.455 nan 8.250 nan 0.000 0.464 9 Q N -0.005 119.632 119.800 -0.273 0.000 2.466 9 Q HA -0.012 4.328 4.340 -0.000 0.000 0.210 9 Q C 1.250 177.193 176.000 -0.094 0.000 0.961 9 Q CA 0.474 56.110 55.803 -0.278 0.000 0.953 9 Q CB 0.202 28.620 28.738 -0.534 0.000 1.011 9 Q HN 0.224 nan 8.270 nan 0.000 0.516 10 T N 1.309 115.841 114.554 -0.036 0.000 2.684 10 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 10 T C -0.999 173.737 174.700 0.060 0.000 1.036 10 T CA 1.214 63.369 62.100 0.092 0.000 1.148 10 T CB -1.006 67.902 68.868 0.065 0.000 0.863 10 T HN 0.265 nan 8.240 nan 0.000 0.436 11 P HA -0.112 nan 4.420 nan 0.000 0.214 11 P C 1.508 178.804 177.300 -0.007 0.000 1.163 11 P CA 1.186 64.276 63.100 -0.017 0.000 0.889 11 P CB -0.053 31.632 31.700 -0.025 0.000 0.790 12 K N -0.289 120.120 120.400 0.015 0.000 2.063 12 K HA -0.126 4.193 4.320 -0.000 0.000 0.208 12 K C 2.221 178.864 176.600 0.072 0.000 1.048 12 K CA 1.888 58.195 56.287 0.034 0.000 0.928 12 K CB -1.130 31.389 32.500 0.031 0.000 0.713 12 K HN 0.084 nan 8.250 nan 0.000 0.442 13 G N 1.968 110.852 108.800 0.139 0.000 2.469 13 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 13 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 13 G C 1.458 176.405 174.900 0.078 0.000 1.136 13 G CA 0.852 46.033 45.100 0.135 0.000 0.759 13 G HN 0.226 nan 8.290 nan 0.000 0.562 14 I N 1.334 121.907 120.570 0.005 0.000 2.226 14 I HA -0.125 4.044 4.170 -0.000 0.000 0.245 14 I C 2.764 178.836 176.117 -0.076 0.000 1.100 14 I CA 0.823 62.037 61.300 -0.144 0.000 1.374 14 I CB -0.952 36.826 38.000 -0.370 0.000 1.057 14 I HN 0.099 nan 8.210 nan 0.000 0.413 15 I N 1.130 121.683 120.570 -0.028 0.000 2.142 15 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 15 I C 2.469 178.639 176.117 0.088 0.000 1.078 15 I CA 1.367 62.684 61.300 0.029 0.000 1.343 15 I CB -1.429 36.581 38.000 0.017 0.000 1.046 15 I HN 0.264 nan 8.210 nan 0.000 0.405 16 K N 0.925 121.375 120.400 0.083 0.000 2.074 16 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 16 K C 2.200 178.881 176.600 0.134 0.000 1.048 16 K CA 1.824 58.166 56.287 0.093 0.000 0.926 16 K CB -0.300 32.249 32.500 0.081 0.000 0.713 16 K HN 0.351 nan 8.250 nan 0.000 0.444 17 A N 1.795 124.727 122.820 0.187 0.000 1.883 17 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 17 A C 1.924 179.694 177.584 0.310 0.000 1.186 17 A CA 2.122 54.322 52.037 0.273 0.000 0.624 17 A CB -0.631 18.618 19.000 0.415 0.000 0.822 17 A HN 0.286 nan 8.150 nan 0.000 0.444 18 D N -0.827 119.808 120.400 0.393 0.000 2.123 18 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 18 D C 1.943 178.411 176.300 0.280 0.000 0.992 18 D CA 1.560 55.803 54.000 0.405 0.000 0.833 18 D CB -0.094 40.938 40.800 0.386 0.000 0.954 18 D HN 0.413 nan 8.370 nan 0.000 0.455 19 E N -0.140 120.162 120.200 0.169 0.000 2.107 19 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 19 E C 2.056 178.681 176.600 0.043 0.000 0.982 19 E CA 0.942 57.392 56.400 0.083 0.000 0.809 19 E CB -0.333 29.399 29.700 0.054 0.000 0.756 19 E HN 0.107 nan 8.360 nan 0.000 0.459 20 S N 0.269 116.012 115.700 0.072 0.000 2.356 20 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 20 S C 1.667 176.275 174.600 0.014 0.000 1.032 20 S CA 1.159 59.378 58.200 0.032 0.000 1.005 20 S CB -0.644 62.583 63.200 0.044 0.000 0.867 20 S HN 0.486 nan 8.310 nan 0.000 0.449 21 F N 3.617 123.523 119.950 -0.073 0.000 2.065 21 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 21 F C 1.933 177.637 175.800 -0.160 0.000 1.112 21 F CA 1.619 59.534 58.000 -0.141 0.000 1.212 21 F CB -0.786 38.107 39.000 -0.178 0.000 0.975 21 F HN 0.112 nan 8.300 nan 0.000 0.476 22 N N 0.262 118.623 118.700 -0.566 0.000 2.289 22 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 22 N C 1.750 177.006 175.510 -0.423 0.000 1.016 22 N CA 1.193 53.858 53.050 -0.641 0.000 0.872 22 N CB -0.355 37.971 38.487 -0.268 0.000 0.973 22 N HN 0.488 nan 8.380 nan 0.000 0.433 23 Q N 0.171 119.814 119.800 -0.262 0.000 2.167 23 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 23 Q C 2.063 177.945 176.000 -0.196 0.000 0.970 23 Q CA 0.860 56.555 55.803 -0.179 0.000 0.855 23 Q CB -0.133 28.545 28.738 -0.100 0.000 0.911 23 Q HN 0.467 nan 8.270 nan 0.000 0.438 24 V N -2.111 117.657 119.914 -0.244 0.000 3.661 24 V HA 0.071 4.190 4.120 -0.000 0.000 0.271 24 V C 1.929 177.851 176.094 -0.286 0.000 1.315 24 V CA 0.644 62.820 62.300 -0.206 0.000 1.072 24 V CB -0.274 31.470 31.823 -0.133 0.000 0.830 24 V HN 0.221 nan 8.190 nan 0.000 0.443 25 K N 0.570 120.668 120.400 -0.504 0.000 2.218 25 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 25 K C 1.248 177.662 176.600 -0.309 0.000 1.046 25 K CA 2.243 58.166 56.287 -0.607 0.000 0.933 25 K CB -0.418 31.285 32.500 -1.328 0.000 0.728 25 K HN 0.419 nan 8.250 nan 0.000 0.454 26 D N 0.654 120.915 120.400 -0.231 0.000 2.350 26 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 26 D C 1.051 177.300 176.300 -0.085 0.000 1.031 26 D CA 0.562 54.506 54.000 -0.094 0.000 0.861 26 D CB 0.459 41.209 40.800 -0.084 0.000 0.926 26 D HN 0.385 nan 8.370 nan 0.000 0.520 27 K N -0.170 120.157 120.400 -0.121 0.000 2.308 27 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 27 K C 0.618 177.086 176.600 -0.220 0.000 1.049 27 K CA 0.491 56.713 56.287 -0.110 0.000 0.991 27 K CB 1.289 33.748 32.500 -0.068 0.000 0.836 27 K HN 0.034 nan 8.250 nan 0.000 0.500 28 I N 1.484 121.895 120.570 -0.265 0.000 2.418 28 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 28 I C -0.676 175.296 176.117 -0.242 0.000 1.008 28 I CA -0.843 60.200 61.300 -0.428 0.000 1.104 28 I CB 1.856 39.605 38.000 -0.418 0.000 1.264 28 I HN -0.088 nan 8.210 nan 0.000 0.438 29 R N 6.742 127.107 120.500 -0.225 0.000 2.265 29 R HA 0.594 4.934 4.340 -0.000 0.000 0.328 29 R C -1.099 175.148 176.300 -0.090 0.000 0.969 29 R CA -0.641 55.398 56.100 -0.101 0.000 0.832 29 R CB 0.992 31.262 30.300 -0.049 0.000 1.139 29 R HN 0.627 nan 8.270 nan 0.000 0.457 30 L N 7.002 128.181 121.223 -0.074 0.000 2.380 30 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 30 L C -1.690 175.255 176.870 0.125 0.000 1.138 30 L CA -1.682 53.142 54.840 -0.027 0.000 0.832 30 L CB 0.567 42.544 42.059 -0.137 0.000 1.124 30 L HN 0.529 nan 8.230 nan 0.000 0.454 31 P HA 0.316 nan 4.420 nan 0.000 0.317 31 P C 0.039 177.505 177.300 0.277 0.000 1.307 31 P CA -0.511 62.694 63.100 0.175 0.000 0.749 31 P CB 0.948 32.706 31.700 0.096 0.000 1.377 32 R N -0.919 119.675 120.500 0.157 0.000 2.112 32 R HA 0.138 4.477 4.340 -0.000 0.000 0.216 32 R C 0.886 177.277 176.300 0.151 0.000 1.080 32 R CA 0.758 56.938 56.100 0.133 0.000 0.996 32 R CB -0.374 29.925 30.300 -0.000 0.000 0.902 32 R HN 0.467 nan 8.270 nan 0.000 0.449 33 R N 1.187 121.751 120.500 0.106 0.000 2.215 33 R HA 0.462 4.801 4.340 -0.000 0.000 0.337 33 R C -0.422 175.913 176.300 0.057 0.000 1.010 33 R CA -0.099 56.053 56.100 0.088 0.000 0.871 33 R CB 0.968 31.305 30.300 0.062 0.000 1.134 33 R HN -0.016 nan 8.270 nan 0.000 0.477 34 I N 3.997 124.598 120.570 0.051 0.000 2.466 34 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 34 I C -0.842 175.143 176.117 -0.221 0.000 1.026 34 I CA -1.246 59.980 61.300 -0.123 0.000 1.078 34 I CB 1.934 39.822 38.000 -0.186 0.000 1.249 34 I HN 0.274 nan 8.210 nan 0.000 0.429 35 L N 7.413 128.460 121.223 -0.293 0.000 2.312 35 L HA 0.455 4.794 4.340 -0.000 0.000 0.281 35 L C -1.379 175.219 176.870 -0.455 0.000 1.070 35 L CA 0.057 54.757 54.840 -0.234 0.000 0.805 35 L CB 0.478 42.438 42.059 -0.165 0.000 1.174 35 L HN 0.295 nan 8.230 nan 0.000 0.434 36 Y N 5.432 125.697 120.300 -0.059 0.000 2.341 36 Y HA 0.610 5.160 4.550 -0.000 0.000 0.338 36 Y C -0.558 175.289 175.900 -0.089 0.000 0.965 36 Y CA -0.658 57.389 58.100 -0.089 0.000 1.108 36 Y CB 1.508 39.912 38.460 -0.093 0.000 1.180 36 Y HN 0.371 nan 8.280 nan 0.000 0.458 37 L N 3.585 124.810 121.223 0.003 0.000 2.349 37 L HA 0.897 5.237 4.340 -0.000 0.000 0.278 37 L C 0.164 177.032 176.870 -0.004 0.000 0.996 37 L CA -0.518 54.289 54.840 -0.054 0.000 0.825 37 L CB 1.814 43.753 42.059 -0.200 0.000 1.243 37 L HN 0.849 nan 8.230 nan 0.000 0.412 38 G N 1.589 110.408 108.800 0.032 0.000 2.682 38 G HA2 0.657 4.617 3.960 -0.000 0.000 0.290 38 G HA3 0.657 4.617 3.960 -0.000 0.000 0.290 38 G C -1.751 173.163 174.900 0.023 0.000 1.425 38 G CA -0.431 44.694 45.100 0.041 0.000 0.807 38 G HN 0.569 nan 8.290 nan 0.000 0.482 39 C N -0.626 118.687 119.300 0.021 0.000 2.634 39 C HA 0.986 5.446 4.460 -0.000 0.000 0.313 39 C C 1.274 176.242 174.990 -0.038 0.000 1.198 39 C CA 0.466 59.475 59.018 -0.014 0.000 1.605 39 C CB 0.733 28.479 27.740 0.010 0.000 2.196 39 C HN 2.168 nan 8.230 nan 0.000 0.486 40 G N 2.246 110.973 108.800 -0.122 0.000 2.583 40 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.292 40 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.292 40 G C 1.202 175.922 174.900 -0.301 0.000 1.203 40 G CA 0.636 45.623 45.100 -0.189 0.000 0.987 40 G HN 0.882 nan 8.290 nan 0.000 0.554 41 S N 0.035 115.687 115.700 -0.080 0.000 2.383 41 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 41 S C 2.611 177.322 174.600 0.185 0.000 1.030 41 S CA 2.095 60.360 58.200 0.109 0.000 1.002 41 S CB -0.365 62.954 63.200 0.198 0.000 0.829 41 S HN 0.716 nan 8.310 nan 0.000 0.467 42 S N -0.045 115.707 115.700 0.087 0.000 2.453 42 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 42 S C 1.639 176.268 174.600 0.048 0.000 1.005 42 S CA 0.854 59.097 58.200 0.072 0.000 0.949 42 S CB -0.271 62.982 63.200 0.089 0.000 0.774 42 S HN 0.672 nan 8.310 nan 0.000 0.510 43 H N 1.165 120.162 119.070 -0.122 0.000 2.363 43 H HA 0.031 4.587 4.556 -0.001 0.000 0.301 43 H C 1.485 176.803 175.328 -0.017 0.000 1.074 43 H CA 1.466 57.431 56.048 -0.138 0.000 1.354 43 H CB -0.488 29.118 29.762 -0.259 0.000 1.397 43 H HN 0.311 nan 8.280 nan 0.000 0.516 44 F N 0.029 119.872 119.950 -0.178 0.000 2.171 44 F HA -0.078 4.448 4.527 -0.001 0.000 0.300 44 F C 2.416 178.161 175.800 -0.092 0.000 1.090 44 F CA 0.834 58.705 58.000 -0.214 0.000 1.293 44 F CB -1.157 37.800 39.000 -0.072 0.000 1.013 44 F HN 0.264 nan 8.300 nan 0.000 0.486 45 L N 0.725 122.014 121.223 0.110 0.000 2.017 45 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 45 L C 2.433 179.154 176.870 -0.249 0.000 1.073 45 L CA 1.986 56.626 54.840 -0.333 0.000 0.745 45 L CB -1.332 40.362 42.059 -0.608 0.000 0.894 45 L HN 0.048 nan 8.230 nan 0.000 0.432 46 A N -0.385 122.346 122.820 -0.149 0.000 1.917 46 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 46 A C 2.298 179.763 177.584 -0.198 0.000 1.182 46 A CA 2.220 54.177 52.037 -0.133 0.000 0.633 46 A CB -0.598 18.446 19.000 0.073 0.000 0.819 46 A HN 0.566 nan 8.150 nan 0.000 0.448 47 K N -0.578 119.729 120.400 -0.155 0.000 2.057 47 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 47 K C 1.953 178.461 176.600 -0.153 0.000 1.049 47 K CA 1.342 57.556 56.287 -0.121 0.000 0.931 47 K CB -0.437 31.989 32.500 -0.123 0.000 0.714 47 K HN 0.478 nan 8.250 nan 0.000 0.440 48 L N 1.093 122.203 121.223 -0.188 0.000 2.042 48 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 48 L C 2.380 179.146 176.870 -0.174 0.000 1.076 48 L CA 1.141 55.864 54.840 -0.195 0.000 0.749 48 L CB -0.294 41.561 42.059 -0.340 0.000 0.893 48 L HN 0.215 nan 8.230 nan 0.000 0.432 49 L N -0.776 120.232 121.223 -0.359 0.000 2.093 49 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 49 L C 1.730 178.144 176.870 -0.760 0.000 1.085 49 L CA 0.304 54.769 54.840 -0.624 0.000 0.755 49 L CB -0.705 40.640 42.059 -1.190 0.000 0.904 49 L HN 0.218 nan 8.230 nan 0.000 0.435 53 T N 2.139 116.750 114.554 0.096 0.000 2.746 53 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 53 T C 1.035 175.870 174.700 0.224 0.000 1.039 53 T CA 1.927 64.182 62.100 0.259 0.000 1.142 53 T CB -0.506 68.575 68.868 0.355 0.000 0.866 53 T HN 0.653 nan 8.240 nan 0.000 0.444 57 G N 0.548 109.453 108.800 0.176 0.000 2.141 57 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.231 57 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.231 57 G C 0.709 175.623 174.900 0.024 0.000 0.984 57 G CA 0.435 45.572 45.100 0.062 0.000 0.660 57 G HN 0.752 nan 8.290 nan 0.000 0.525 58 G N -1.183 107.685 108.800 0.114 0.000 2.606 58 G HA2 0.664 4.623 3.960 -0.000 0.000 0.262 58 G HA3 0.664 4.623 3.960 -0.000 0.000 0.262 58 G C -0.297 174.685 174.900 0.137 0.000 1.394 58 G CA 0.377 45.552 45.100 0.124 0.000 1.044 58 G HN 0.710 nan 8.290 nan 0.000 0.553 59 T N -0.138 114.506 114.554 0.150 0.000 2.833 59 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 59 T C 0.036 174.849 174.700 0.188 0.000 1.015 59 T CA -0.213 61.972 62.100 0.141 0.000 0.963 59 T CB 1.339 70.270 68.868 0.105 0.000 0.955 59 T HN 0.773 nan 8.240 nan 0.000 0.449 60 G N 1.771 110.698 108.800 0.211 0.000 2.478 60 G HA2 0.629 4.589 3.960 -0.000 0.000 0.317 60 G HA3 0.629 4.589 3.960 -0.000 0.000 0.317 60 G C -1.053 173.990 174.900 0.238 0.000 1.259 60 G CA -0.555 44.722 45.100 0.295 0.000 0.933 60 G HN 0.661 nan 8.290 nan 0.000 0.478 61 V N 0.889 120.965 119.914 0.269 0.000 2.709 61 V HA 0.849 4.969 4.120 -0.000 0.000 0.308 61 V C 0.052 176.302 176.094 0.260 0.000 1.062 61 V CA -0.782 61.650 62.300 0.220 0.000 0.901 61 V CB 1.593 33.520 31.823 0.173 0.000 1.003 61 V HN 1.176 nan 8.190 nan 0.000 0.425 62 A N 5.136 128.087 122.820 0.218 0.000 2.414 62 A HA 1.016 5.335 4.320 -0.000 0.000 0.306 62 A C -1.432 176.262 177.584 0.183 0.000 1.054 62 A CA -0.498 51.666 52.037 0.212 0.000 0.724 62 A CB 1.686 20.796 19.000 0.185 0.000 1.267 62 A HN 1.173 nan 8.150 nan 0.000 0.418 63 L N -0.778 120.500 121.223 0.091 0.000 2.469 63 L HA 0.833 5.173 4.340 -0.000 0.000 0.256 63 L C -3.201 173.517 176.870 -0.254 0.000 1.006 63 L CA -2.912 51.862 54.840 -0.109 0.000 0.832 63 L CB 0.138 41.916 42.059 -0.469 0.000 1.421 63 L HN 0.262 nan 8.230 nan 0.000 0.410 64 P HA 0.189 nan 4.420 nan 0.000 0.269 64 P C 0.584 177.754 177.300 -0.217 0.000 1.209 64 P CA -0.161 62.630 63.100 -0.514 0.000 0.776 64 P CB 0.565 31.964 31.700 -0.502 0.000 0.876 65 C N 1.034 120.258 119.300 -0.126 0.000 2.413 65 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 65 C C 2.734 177.699 174.990 -0.040 0.000 1.265 65 C CA 1.810 60.795 59.018 -0.055 0.000 1.752 65 C CB -1.846 25.872 27.740 -0.036 0.000 1.998 65 C HN 0.693 nan 8.230 nan 0.000 0.489 66 S N 1.014 116.690 115.700 -0.041 0.000 2.423 66 S HA -0.147 4.322 4.470 -0.000 0.000 0.231 66 S C 1.555 176.141 174.600 -0.023 0.000 1.014 66 S CA 1.225 59.409 58.200 -0.027 0.000 0.965 66 S CB -0.416 62.844 63.200 0.099 0.000 0.785 66 S HN 0.625 nan 8.310 nan 0.000 0.495 67 E N 0.713 120.888 120.200 -0.041 0.000 2.150 67 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 67 E C 1.593 178.151 176.600 -0.070 0.000 0.985 67 E CA 0.653 57.031 56.400 -0.038 0.000 0.814 67 E CB -0.434 29.151 29.700 -0.192 0.000 0.752 67 E HN 0.684 nan 8.360 nan 0.000 0.466 68 F N 1.506 121.321 119.950 -0.225 0.000 2.146 68 F HA -0.119 4.407 4.527 -0.000 0.000 0.298 68 F C 2.146 177.820 175.800 -0.211 0.000 1.096 68 F CA 1.002 58.891 58.000 -0.185 0.000 1.275 68 F CB -0.176 38.718 39.000 -0.176 0.000 1.008 68 F HN -0.095 nan 8.300 nan 0.000 0.480 69 L N -1.240 119.814 121.223 -0.280 0.000 2.042 69 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 69 L C 1.709 178.150 176.870 -0.714 0.000 1.076 69 L CA 1.529 55.979 54.840 -0.650 0.000 0.749 69 L CB -0.706 40.702 42.059 -1.084 0.000 0.893 69 L HN 0.213 nan 8.230 nan 0.000 0.432 70 Y N -2.751 117.484 120.300 -0.108 0.000 2.430 70 Y HA 0.187 4.737 4.550 -0.001 0.000 0.254 70 Y C 1.443 177.312 175.900 -0.052 0.000 1.088 70 Y CA -0.341 57.708 58.100 -0.084 0.000 1.267 70 Y CB 0.488 38.907 38.460 -0.067 0.000 1.204 70 Y HN -0.090 nan 8.280 nan 0.000 0.515 71 S N -0.053 115.702 115.700 0.091 0.000 2.901 71 S HA 0.107 4.577 4.470 -0.000 0.000 0.248 71 S C 1.234 175.933 174.600 0.165 0.000 1.021 71 S CA -0.569 57.710 58.200 0.132 0.000 1.090 71 S CB 0.091 63.425 63.200 0.223 0.000 1.039 71 S HN 0.442 nan 8.310 nan 0.000 0.514 72 K N 2.241 122.629 120.400 -0.020 0.000 2.211 72 K HA -0.118 4.201 4.320 -0.000 0.000 0.203 72 K C 1.554 178.222 176.600 0.113 0.000 1.050 72 K CA 1.619 57.905 56.287 -0.001 0.000 0.945 72 K CB -0.358 31.880 32.500 -0.435 0.000 0.732 72 K HN 0.531 nan 8.250 nan 0.000 0.451 73 E N 0.923 121.145 120.200 0.035 0.000 2.338 73 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 73 E C 1.707 178.315 176.600 0.014 0.000 1.007 73 E CA 0.888 57.301 56.400 0.022 0.000 0.849 73 E CB -0.124 29.573 29.700 -0.005 0.000 0.774 73 E HN 0.438 nan 8.360 nan 0.000 0.506 74 A N 0.057 122.873 122.820 -0.006 0.000 2.208 74 A HA 0.099 4.418 4.320 -0.000 0.000 0.209 74 A C -0.116 177.224 177.584 -0.406 0.000 1.161 74 A CA 0.170 52.073 52.037 -0.223 0.000 0.782 74 A CB -0.209 18.592 19.000 -0.331 0.000 0.816 74 A HN 0.258 nan 8.150 nan 0.000 0.477 75 Y N -0.702 119.628 120.300 0.049 0.000 2.468 75 Y HA 0.449 4.999 4.550 -0.000 0.000 0.342 75 Y C -2.032 173.914 175.900 0.075 0.000 1.021 75 Y CA -2.554 55.591 58.100 0.075 0.000 1.079 75 Y CB 1.300 39.821 38.460 0.101 0.000 1.226 75 Y HN -0.018 nan 8.280 nan 0.000 0.460 76 P HA 0.203 nan 4.420 nan 0.000 0.220 76 P C 0.340 177.738 177.300 0.164 0.000 1.806 76 P CA 0.471 63.662 63.100 0.151 0.000 0.976 76 P CB -0.310 31.466 31.700 0.127 0.000 1.952 77 I N 0.012 120.688 120.570 0.178 0.000 2.193 77 I HA -0.030 4.139 4.170 -0.000 0.000 0.240 77 I C 1.749 177.939 176.117 0.122 0.000 1.084 77 I CA 1.593 62.995 61.300 0.169 0.000 1.365 77 I CB -0.722 37.407 38.000 0.215 0.000 1.064 77 I HN 0.356 nan 8.210 nan 0.000 0.410 78 G N 0.985 109.847 108.800 0.103 0.000 2.509 78 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.259 78 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.259 78 G C 0.031 174.974 174.900 0.072 0.000 1.169 78 G CA -0.122 45.024 45.100 0.078 0.000 0.953 78 G HN 0.315 nan 8.290 nan 0.000 0.563 79 K N 2.047 122.482 120.400 0.060 0.000 2.753 79 K HA 0.369 4.689 4.320 -0.000 0.000 0.185 79 K C -2.529 174.097 176.600 0.044 0.000 1.071 79 K CA -1.288 55.029 56.287 0.051 0.000 0.999 79 K CB 2.423 34.948 32.500 0.041 0.000 1.244 79 K HN 0.433 nan 8.250 nan 0.000 0.594 80 P HA 0.069 nan 4.420 nan 0.000 0.272 80 P C -0.172 177.138 177.300 0.017 0.000 1.230 80 P CA -0.051 63.062 63.100 0.021 0.000 0.788 80 P CB 1.062 32.756 31.700 -0.010 0.000 0.949 81 E N -0.322 119.890 120.200 0.019 0.000 2.415 81 E HA 0.142 4.492 4.350 -0.000 0.000 0.197 81 E C 0.055 176.669 176.600 0.024 0.000 1.007 81 E CA 0.136 56.553 56.400 0.028 0.000 0.890 81 E CB 0.194 29.920 29.700 0.042 0.000 0.891 81 E HN 0.164 nan 8.360 nan 0.000 0.496 82 L N 0.298 121.518 121.223 -0.004 0.000 2.482 82 L HA 0.344 4.684 4.340 -0.000 0.000 0.263 82 L C -1.600 175.206 176.870 -0.107 0.000 0.957 82 L CA -0.931 53.897 54.840 -0.020 0.000 0.836 82 L CB 2.211 44.273 42.059 0.006 0.000 1.324 82 L HN -0.317 nan 8.230 nan 0.000 0.406 83 V N 4.794 124.638 119.914 -0.116 0.000 2.459 83 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 83 V C -0.498 175.486 176.094 -0.182 0.000 1.029 83 V CA -0.741 61.438 62.300 -0.201 0.000 0.874 83 V CB 1.790 33.483 31.823 -0.216 0.000 0.985 83 V HN 0.508 nan 8.190 nan 0.000 0.438 84 V N 3.932 123.687 119.914 -0.265 0.000 2.347 84 V HA 0.641 4.761 4.120 -0.000 0.000 0.280 84 V C 0.771 176.799 176.094 -0.111 0.000 1.021 84 V CA -0.287 61.919 62.300 -0.157 0.000 0.847 84 V CB 1.477 33.202 31.823 -0.164 0.000 0.990 84 V HN 0.974 nan 8.190 nan 0.000 0.444 85 G N 5.337 114.089 108.800 -0.079 0.000 2.332 85 G HA2 0.718 4.678 3.960 -0.000 0.000 0.310 85 G HA3 0.718 4.678 3.960 -0.000 0.000 0.310 85 G C -0.757 174.122 174.900 -0.035 0.000 1.123 85 G CA -0.446 44.616 45.100 -0.064 0.000 0.873 85 G HN 0.637 nan 8.290 nan 0.000 0.460 86 I N 1.290 121.853 120.570 -0.012 0.000 2.436 86 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 86 I C -0.150 176.000 176.117 0.055 0.000 1.010 86 I CA -0.669 60.637 61.300 0.010 0.000 1.098 86 I CB 2.287 40.304 38.000 0.029 0.000 1.266 86 I HN 0.464 nan 8.210 nan 0.000 0.434 87 S N 5.344 121.095 115.700 0.085 0.000 2.605 87 S HA 0.296 4.765 4.470 -0.000 0.000 0.279 87 S C 0.475 175.209 174.600 0.223 0.000 1.166 87 S CA -0.760 57.520 58.200 0.134 0.000 0.975 87 S CB 1.444 64.697 63.200 0.088 0.000 1.111 87 S HN 0.804 nan 8.310 nan 0.000 0.465 88 R N 2.962 123.651 120.500 0.315 0.000 2.080 88 R HA -0.104 4.235 4.340 -0.000 0.000 0.236 88 R C 2.160 178.690 176.300 0.383 0.000 1.137 88 R CA 2.802 59.150 56.100 0.413 0.000 0.943 88 R CB -0.717 29.730 30.300 0.246 0.000 0.846 88 R HN 0.759 nan 8.270 nan 0.000 0.431 89 S N -1.147 114.725 115.700 0.287 0.000 2.402 89 S HA 0.002 4.472 4.470 -0.000 0.000 0.229 89 S C 1.590 176.330 174.600 0.233 0.000 1.021 89 S CA 1.128 59.484 58.200 0.260 0.000 0.974 89 S CB -0.282 62.977 63.200 0.100 0.000 0.800 89 S HN 0.743 nan 8.310 nan 0.000 0.484 90 G N 0.693 109.595 108.800 0.170 0.000 2.159 90 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 90 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 90 G C 0.444 175.385 174.900 0.069 0.000 0.977 90 G CA 0.458 45.623 45.100 0.109 0.000 0.652 90 G HN 0.551 nan 8.290 nan 0.000 0.531 91 E N 0.201 120.439 120.200 0.063 0.000 2.630 91 E HA 0.116 4.466 4.350 -0.000 0.000 0.218 91 E C 0.454 177.080 176.600 0.044 0.000 0.977 91 E CA 0.195 56.619 56.400 0.041 0.000 1.038 91 E CB 0.453 30.164 29.700 0.019 0.000 1.051 91 E HN 0.388 nan 8.360 nan 0.000 0.487 92 T N 1.985 116.572 114.554 0.055 0.000 2.765 92 T HA 0.032 4.382 4.350 -0.000 0.000 0.284 92 T C 1.362 176.106 174.700 0.074 0.000 0.946 92 T CA 0.401 62.539 62.100 0.062 0.000 1.185 92 T CB 0.902 69.809 68.868 0.066 0.000 0.887 92 T HN 0.004 nan 8.240 nan 0.000 0.532 93 T N 3.374 117.991 114.554 0.105 0.000 2.759 93 T HA -0.136 4.213 4.350 -0.000 0.000 0.269 93 T C 1.886 176.657 174.700 0.118 0.000 1.042 93 T CA 1.266 63.441 62.100 0.125 0.000 1.140 93 T CB -0.080 68.913 68.868 0.208 0.000 0.864 93 T HN 0.654 nan 8.240 nan 0.000 0.455 94 E N 0.348 120.645 120.200 0.162 0.000 2.150 94 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 94 E C 2.286 178.901 176.600 0.026 0.000 0.985 94 E CA 0.621 57.079 56.400 0.096 0.000 0.814 94 E CB -0.152 29.627 29.700 0.131 0.000 0.752 94 E HN 0.284 nan 8.360 nan 0.000 0.466 95 V N 1.297 121.228 119.914 0.028 0.000 2.307 95 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 95 V C 2.241 178.322 176.094 -0.022 0.000 1.045 95 V CA 1.455 63.750 62.300 -0.009 0.000 1.024 95 V CB -0.505 31.319 31.823 0.001 0.000 0.651 95 V HN 0.259 nan 8.190 nan 0.000 0.449 96 L N -0.586 120.634 121.223 -0.004 0.000 2.017 96 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 96 L C 2.478 179.333 176.870 -0.026 0.000 1.073 96 L CA 1.559 56.391 54.840 -0.013 0.000 0.745 96 L CB -0.800 41.258 42.059 -0.002 0.000 0.894 96 L HN 0.259 nan 8.230 nan 0.000 0.432 97 L N -0.058 121.146 121.223 -0.032 0.000 2.042 97 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 97 L C 2.917 179.769 176.870 -0.030 0.000 1.076 97 L CA 1.344 56.151 54.840 -0.054 0.000 0.749 97 L CB -0.760 41.250 42.059 -0.081 0.000 0.893 97 L HN 0.287 nan 8.230 nan 0.000 0.432 98 A N -0.066 122.745 122.820 -0.014 0.000 1.873 98 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 98 A C 2.231 179.810 177.584 -0.008 0.000 1.186 98 A CA 1.228 53.299 52.037 0.057 0.000 0.616 98 A CB -0.707 18.285 19.000 -0.012 0.000 0.823 98 A HN 0.338 nan 8.150 nan 0.000 0.442 99 L N -0.390 120.786 121.223 -0.077 0.000 2.127 99 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 99 L C 2.671 179.523 176.870 -0.031 0.000 1.089 99 L CA 1.475 56.265 54.840 -0.084 0.000 0.757 99 L CB -0.412 41.599 42.059 -0.079 0.000 0.899 99 L HN 0.474 nan 8.230 nan 0.000 0.434 100 E N 1.113 121.307 120.200 -0.009 0.000 2.204 100 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 100 E C 1.659 178.272 176.600 0.021 0.000 0.990 100 E CA 1.176 57.579 56.400 0.005 0.000 0.821 100 E CB 0.149 29.854 29.700 0.008 0.000 0.750 100 E HN 0.470 nan 8.360 nan 0.000 0.477 101 K N -0.140 120.291 120.400 0.052 0.000 2.487 101 K HA 0.167 4.487 4.320 -0.000 0.000 0.192 101 K C 0.371 177.035 176.600 0.106 0.000 1.027 101 K CA 0.035 56.370 56.287 0.080 0.000 1.054 101 K CB 0.503 33.071 32.500 0.113 0.000 0.824 101 K HN 0.074 nan 8.250 nan 0.000 0.510 102 I N 0.960 121.572 120.570 0.071 0.000 2.377 102 I HA 0.087 4.256 4.170 -0.000 0.000 0.293 102 I C 0.695 176.820 176.117 0.013 0.000 0.987 102 I CA -0.433 60.898 61.300 0.051 0.000 1.185 102 I CB 1.673 39.657 38.000 -0.026 0.000 1.341 102 I HN 0.079 nan 8.210 nan 0.000 0.455 103 N N 2.500 121.210 118.700 0.017 0.000 2.322 103 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 103 N C 0.675 176.181 175.510 -0.006 0.000 1.088 103 N CA 0.105 53.157 53.050 0.003 0.000 0.885 103 N CB 0.531 39.024 38.487 0.009 0.000 1.013 103 N HN 0.711 nan 8.380 nan 0.000 0.472 104 T N 1.014 115.565 114.554 -0.004 0.000 2.813 104 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 104 T C -2.623 172.065 174.700 -0.020 0.000 1.036 104 T CA -1.375 60.721 62.100 -0.005 0.000 1.044 104 T CB 1.019 69.886 68.868 -0.002 0.000 0.993 104 T HN -0.184 nan 8.240 nan 0.000 0.535 105 P HA 0.217 nan 4.420 nan 0.000 0.267 105 P C -0.823 176.469 177.300 -0.012 0.000 1.201 105 P CA 0.062 63.159 63.100 -0.005 0.000 0.775 105 P CB 0.242 32.006 31.700 0.107 0.000 0.854 106 K N 1.527 121.893 120.400 -0.055 0.000 2.427 106 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 106 K C -1.249 175.361 176.600 0.016 0.000 0.931 106 K CA -0.867 55.395 56.287 -0.043 0.000 0.793 106 K CB 1.876 34.326 32.500 -0.082 0.000 1.211 106 K HN 0.224 nan 8.250 nan 0.000 0.426 107 L N 1.195 122.454 121.223 0.060 0.000 2.333 107 L HA 0.613 4.952 4.340 -0.000 0.000 0.280 107 L C -0.491 176.400 176.870 0.035 0.000 1.004 107 L CA 0.050 54.957 54.840 0.113 0.000 0.820 107 L CB 1.771 43.937 42.059 0.179 0.000 1.247 107 L HN 0.708 nan 8.230 nan 0.000 0.416 108 G N 6.019 114.831 108.800 0.018 0.000 2.322 108 G HA2 0.582 4.541 3.960 -0.000 0.000 0.309 108 G HA3 0.582 4.541 3.960 -0.000 0.000 0.309 108 G C -0.758 174.109 174.900 -0.054 0.000 1.121 108 G CA -0.460 44.627 45.100 -0.022 0.000 0.886 108 G HN 0.615 nan 8.290 nan 0.000 0.447 109 I N 1.943 122.447 120.570 -0.109 0.000 2.355 109 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 109 I C 0.141 176.024 176.117 -0.389 0.000 0.999 109 I CA -0.305 60.834 61.300 -0.269 0.000 1.163 109 I CB 1.758 39.592 38.000 -0.276 0.000 1.316 109 I HN 0.476 nan 8.210 nan 0.000 0.454 110 S N 3.465 118.876 115.700 -0.482 0.000 2.638 110 S HA 0.681 5.151 4.470 -0.000 0.000 0.274 110 S C 0.403 174.805 174.600 -0.331 0.000 1.157 110 S CA -0.012 57.998 58.200 -0.317 0.000 0.826 110 S CB 1.866 65.042 63.200 -0.040 0.000 1.139 110 S HN 0.637 nan 8.310 nan 0.000 0.474 111 A N 0.776 123.612 122.820 0.026 0.000 2.218 111 A HA 0.422 4.742 4.320 -0.000 0.000 0.209 111 A C -0.510 176.711 177.584 -0.605 0.000 1.168 111 A CA 0.703 52.632 52.037 -0.180 0.000 0.804 111 A CB -0.261 18.615 19.000 -0.206 0.000 0.834 111 A HN 0.655 nan 8.150 nan 0.000 0.482 112 Y N -0.383 119.949 120.300 0.054 0.000 2.534 112 Y HA 0.380 4.929 4.550 -0.001 0.000 0.345 112 Y C -0.355 175.552 175.900 0.012 0.000 1.031 112 Y CA -1.493 56.629 58.100 0.037 0.000 1.022 112 Y CB 1.045 39.532 38.460 0.045 0.000 1.292 112 Y HN 0.051 nan 8.280 nan 0.000 0.459 113 E N 2.170 122.468 120.200 0.164 0.000 2.415 113 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 113 E C -0.403 176.265 176.600 0.113 0.000 0.995 113 E CA 0.201 56.662 56.400 0.101 0.000 0.915 113 E CB 0.842 30.584 29.700 0.071 0.000 0.951 113 E HN 0.729 nan 8.360 nan 0.000 0.449 114 S N 0.332 116.077 115.700 0.076 0.000 2.655 114 S HA 0.207 4.677 4.470 -0.000 0.000 0.266 114 S C 0.792 175.417 174.600 0.041 0.000 1.149 114 S CA -0.605 57.634 58.200 0.065 0.000 0.818 114 S CB 0.919 64.176 63.200 0.095 0.000 1.130 114 S HN 0.247 nan 8.310 nan 0.000 0.476 115 S N 0.354 116.075 115.700 0.035 0.000 2.380 115 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 115 S C 1.779 176.392 174.600 0.022 0.000 1.043 115 S CA 1.919 60.136 58.200 0.030 0.000 1.038 115 S CB -0.792 62.428 63.200 0.033 0.000 0.872 115 S HN 0.717 nan 8.310 nan 0.000 0.456 116 L N 2.155 123.393 121.223 0.025 0.000 1.994 116 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 116 L C 2.627 179.497 176.870 -0.000 0.000 1.071 116 L CA 2.514 57.360 54.840 0.010 0.000 0.745 116 L CB -1.576 40.491 42.059 0.014 0.000 0.892 116 L HN 0.513 nan 8.230 nan 0.000 0.431 117 T N -2.840 111.718 114.554 0.008 0.000 2.788 117 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 117 T C 2.036 176.733 174.700 -0.006 0.000 1.044 117 T CA 1.390 63.490 62.100 -0.000 0.000 1.139 117 T CB -0.593 68.280 68.868 0.009 0.000 0.867 117 T HN 0.398 nan 8.240 nan 0.000 0.454 118 R N 1.379 121.880 120.500 0.002 0.000 2.120 118 R HA 0.166 4.506 4.340 -0.000 0.000 0.234 118 R C 2.670 178.960 176.300 -0.017 0.000 1.123 118 R CA 1.225 57.322 56.100 -0.004 0.000 0.975 118 R CB -0.488 29.816 30.300 0.007 0.000 0.866 118 R HN 0.551 nan 8.270 nan 0.000 0.446 119 A N -0.220 122.591 122.820 -0.016 0.000 2.251 119 A HA 0.081 4.400 4.320 -0.000 0.000 0.209 119 A C 0.519 178.073 177.584 -0.049 0.000 1.187 119 A CA 0.030 52.052 52.037 -0.024 0.000 0.823 119 A CB 0.104 19.096 19.000 -0.013 0.000 0.846 119 A HN 0.237 nan 8.150 nan 0.000 0.486 120 C N -0.819 118.445 119.300 -0.060 0.000 2.486 120 C HA 0.369 4.829 4.460 -0.000 0.000 0.348 120 C C 1.188 176.081 174.990 -0.161 0.000 1.203 120 C CA -0.677 58.285 59.018 -0.092 0.000 1.911 120 C CB 1.321 29.026 27.740 -0.058 0.000 2.340 120 C HN 0.599 nan 8.230 nan 0.000 0.511 121 D N -0.526 119.696 120.400 -0.297 0.000 2.149 121 D HA -0.002 4.637 4.640 -0.000 0.000 0.201 121 D C -0.430 175.491 176.300 -0.632 0.000 0.972 121 D CA 1.813 55.461 54.000 -0.586 0.000 0.835 121 D CB 0.185 40.410 40.800 -0.958 0.000 0.966 121 D HN 0.591 nan 8.370 nan 0.000 0.476 122 Y N -0.638 119.649 120.300 -0.022 0.000 2.609 122 Y HA 0.445 4.995 4.550 -0.001 0.000 0.342 122 Y C -0.261 175.622 175.900 -0.028 0.000 1.058 122 Y CA -1.102 56.984 58.100 -0.024 0.000 1.055 122 Y CB 2.048 40.495 38.460 -0.022 0.000 1.292 122 Y HN -0.399 nan 8.280 nan 0.000 0.476 123 S N 1.471 117.255 115.700 0.139 0.000 2.546 123 S HA 0.496 4.965 4.470 -0.000 0.000 0.272 123 S C -2.037 172.572 174.600 0.015 0.000 1.140 123 S CA -0.542 57.686 58.200 0.047 0.000 0.920 123 S CB 1.891 65.099 63.200 0.014 0.000 1.083 123 S HN 0.513 nan 8.310 nan 0.000 0.476 124 L N 4.029 125.238 121.223 -0.023 0.000 2.313 124 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 124 L C -1.286 175.505 176.870 -0.132 0.000 1.028 124 L CA -0.365 54.443 54.840 -0.054 0.000 0.871 124 L CB 0.687 42.733 42.059 -0.021 0.000 1.242 124 L HN 0.480 nan 8.230 nan 0.000 0.434 125 V N 5.727 125.582 119.914 -0.098 0.000 2.350 125 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 125 V C -0.178 175.862 176.094 -0.091 0.000 1.028 125 V CA -0.585 61.643 62.300 -0.121 0.000 0.860 125 V CB 1.580 33.364 31.823 -0.065 0.000 0.990 125 V HN 0.402 nan 8.190 nan 0.000 0.453 126 V N 8.115 127.963 119.914 -0.110 0.000 2.326 126 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 126 V C -2.169 173.950 176.094 0.042 0.000 1.015 126 V CA -1.568 60.748 62.300 0.028 0.000 0.823 126 V CB 1.899 33.825 31.823 0.171 0.000 1.009 126 V HN 0.773 nan 8.190 nan 0.000 0.436 127 P HA 0.153 nan 4.420 nan 0.000 0.218 127 P C 0.292 177.569 177.300 -0.039 0.000 1.793 127 P CA -0.187 62.871 63.100 -0.069 0.000 0.941 127 P CB -0.615 31.064 31.700 -0.034 0.000 1.919 128 T N -0.940 113.590 114.554 -0.041 0.000 2.761 128 T HA 0.442 4.792 4.350 -0.000 0.000 0.296 128 T C 0.334 175.001 174.700 -0.055 0.000 0.934 128 T CA -0.497 61.559 62.100 -0.074 0.000 1.091 128 T CB 0.421 69.064 68.868 -0.375 0.000 0.896 128 T HN 0.006 nan 8.240 nan 0.000 0.515 129 I N 2.863 123.483 120.570 0.083 0.000 2.331 129 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 129 I C 0.545 176.780 176.117 0.196 0.000 0.998 129 I CA -0.361 61.011 61.300 0.121 0.000 1.267 129 I CB 1.028 39.106 38.000 0.131 0.000 1.386 129 I HN 0.661 nan 8.210 nan 0.000 0.476 130 E N 5.114 125.424 120.200 0.184 0.000 2.256 130 E HA 0.284 4.633 4.350 -0.000 0.000 0.268 130 E C -0.407 176.277 176.600 0.140 0.000 0.877 130 E CA -0.414 56.086 56.400 0.167 0.000 0.757 130 E CB 2.201 31.986 29.700 0.141 0.000 1.183 130 E HN 0.569 nan 8.360 nan 0.000 0.418 131 E N 0.773 121.030 120.200 0.096 0.000 2.389 131 E HA 0.047 4.397 4.350 -0.000 0.000 0.199 131 E C 0.471 177.103 176.600 0.053 0.000 0.978 131 E CA -0.028 56.414 56.400 0.071 0.000 0.912 131 E CB 0.836 30.566 29.700 0.051 0.000 0.907 131 E HN 0.220 nan 8.360 nan 0.000 0.494 132 S N 0.534 116.264 115.700 0.051 0.000 2.568 132 S HA -0.006 4.464 4.470 -0.000 0.000 0.282 132 S C 1.439 176.065 174.600 0.044 0.000 1.338 132 S CA -0.425 57.799 58.200 0.041 0.000 1.045 132 S CB 1.163 64.386 63.200 0.039 0.000 0.873 132 S HN -0.026 nan 8.310 nan 0.000 0.516 133 V N 4.788 124.722 119.914 0.034 0.000 2.626 133 V HA -0.054 4.066 4.120 -0.000 0.000 0.252 133 V C 1.152 177.268 176.094 0.036 0.000 1.067 133 V CA 1.075 63.394 62.300 0.032 0.000 1.081 133 V CB -0.529 31.307 31.823 0.022 0.000 0.686 133 V HN 0.663 nan 8.190 nan 0.000 0.468 137 H N 1.728 120.774 119.070 -0.040 0.000 2.518 137 H HA 0.288 4.845 4.556 0.001 0.000 0.289 137 H C 1.804 177.092 175.328 -0.066 0.000 1.051 137 H CA 1.761 57.793 56.048 -0.027 0.000 1.280 137 H CB -0.697 29.049 29.762 -0.028 0.000 1.380 137 H HN 0.414 nan 8.280 nan 0.000 0.566 138 S N 0.373 115.777 115.700 -0.493 0.000 2.402 138 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 138 S C 1.720 175.855 174.600 -0.775 0.000 1.021 138 S CA 0.804 58.543 58.200 -0.769 0.000 0.974 138 S CB -0.556 62.156 63.200 -0.813 0.000 0.800 138 S HN 0.476 nan 8.310 nan 0.000 0.484 139 F N 2.597 122.257 119.950 -0.484 0.000 2.069 139 F HA -0.215 4.311 4.527 -0.000 0.000 0.298 139 F C 2.456 178.202 175.800 -0.090 0.000 1.113 139 F CA 1.853 59.690 58.000 -0.272 0.000 1.214 139 F CB -0.744 38.169 39.000 -0.145 0.000 0.978 139 F HN 0.134 nan 8.300 nan 0.000 0.474 140 T N 0.460 115.172 114.554 0.263 0.000 2.777 140 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 140 T C 2.174 177.020 174.700 0.243 0.000 1.040 140 T CA 1.191 63.467 62.100 0.294 0.000 1.141 140 T CB -0.861 68.146 68.868 0.232 0.000 0.868 140 T HN 0.377 nan 8.240 nan 0.000 0.444 141 A N 1.577 124.467 122.820 0.116 0.000 1.877 141 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 141 A C 1.985 179.769 177.584 0.333 0.000 1.186 141 A CA 1.264 53.410 52.037 0.183 0.000 0.620 141 A CB -0.945 18.094 19.000 0.064 0.000 0.822 141 A HN 0.391 nan 8.150 nan 0.000 0.443 142 F N -1.394 118.582 119.950 0.044 0.000 2.126 142 F HA -0.149 4.379 4.527 0.000 0.000 0.299 142 F C 2.241 178.076 175.800 0.057 0.000 1.096 142 F CA 0.760 58.770 58.000 0.017 0.000 1.255 142 F CB -1.558 37.405 39.000 -0.062 0.000 0.997 142 F HN 0.465 nan 8.300 nan 0.000 0.479 143 Y N -0.094 120.272 120.300 0.110 0.000 2.145 143 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 143 Y C 2.520 178.488 175.900 0.112 0.000 1.145 143 Y CA 1.403 59.521 58.100 0.031 0.000 1.148 143 Y CB -1.121 37.326 38.460 -0.022 0.000 0.981 143 Y HN 0.015 nan 8.280 nan 0.000 0.507 144 F N 0.524 120.448 119.950 -0.043 0.000 2.146 144 F HA -0.069 4.458 4.527 0.000 0.000 0.298 144 F C 2.308 178.019 175.800 -0.148 0.000 1.096 144 F CA 1.532 59.432 58.000 -0.167 0.000 1.275 144 F CB -0.855 38.124 39.000 -0.034 0.000 1.008 144 F HN 0.071 nan 8.300 nan 0.000 0.480 145 A N -0.411 122.368 122.820 -0.069 0.000 1.908 145 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 145 A C 2.156 179.616 177.584 -0.207 0.000 1.181 145 A CA 1.914 53.883 52.037 -0.114 0.000 0.627 145 A CB -1.726 17.332 19.000 0.098 0.000 0.818 145 A HN 0.623 nan 8.150 nan 0.000 0.445 146 Y N -0.686 119.478 120.300 -0.226 0.000 2.242 146 Y HA -0.087 4.462 4.550 -0.001 0.000 0.291 146 Y C 2.029 177.725 175.900 -0.342 0.000 1.137 146 Y CA 1.425 59.399 58.100 -0.210 0.000 1.181 146 Y CB -0.162 38.231 38.460 -0.112 0.000 0.989 146 Y HN 0.231 nan 8.280 nan 0.000 0.527 147 L N 0.394 121.399 121.223 -0.363 0.000 2.043 147 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 147 L C 2.320 178.836 176.870 -0.590 0.000 1.075 147 L CA 1.799 56.359 54.840 -0.467 0.000 0.752 147 L CB -0.888 40.797 42.059 -0.624 0.000 0.891 147 L HN 0.294 nan 8.230 nan 0.000 0.432 148 Q N -1.302 117.967 119.800 -0.886 0.000 2.020 148 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 148 Q C 2.304 177.724 176.000 -0.966 0.000 0.982 148 Q CA 1.446 56.526 55.803 -1.205 0.000 0.838 148 Q CB -0.745 26.787 28.738 -2.010 0.000 0.899 148 Q HN 0.382 nan 8.270 nan 0.000 0.423 149 L N 0.759 121.592 121.223 -0.650 0.000 2.042 149 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 149 L C 2.251 178.894 176.870 -0.379 0.000 1.076 149 L CA 1.371 56.055 54.840 -0.260 0.000 0.749 149 L CB -0.704 41.162 42.059 -0.322 0.000 0.893 149 L HN 0.161 nan 8.230 nan 0.000 0.432 150 L N -1.089 119.784 121.223 -0.583 0.000 2.017 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 150 L C 2.774 179.329 176.870 -0.526 0.000 1.073 150 L CA 1.520 55.984 54.840 -0.627 0.000 0.745 150 L CB -0.382 41.410 42.059 -0.445 0.000 0.894 150 L HN 0.263 nan 8.230 nan 0.000 0.432 151 R N -1.371 118.905 120.500 -0.373 0.000 2.081 151 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 151 R C 2.258 178.480 176.300 -0.130 0.000 1.131 151 R CA 1.604 57.539 56.100 -0.275 0.000 0.960 151 R CB -0.614 29.519 30.300 -0.280 0.000 0.856 151 R HN 0.396 nan 8.270 nan 0.000 0.436 152 H N 0.564 119.530 119.070 -0.173 0.000 2.321 152 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 152 H C 1.932 177.244 175.328 -0.025 0.000 1.087 152 H CA 2.093 58.128 56.048 -0.022 0.000 1.319 152 H CB 0.045 29.912 29.762 0.175 0.000 1.379 152 H HN 0.010 nan 8.280 nan 0.000 0.501 153 S N -0.384 115.297 115.700 -0.032 0.000 2.382 153 S HA -0.135 4.334 4.470 -0.000 0.000 0.228 153 S C 0.928 175.609 174.600 0.136 0.000 1.027 153 S CA 0.936 59.124 58.200 -0.021 0.000 0.991 153 S CB -0.214 62.932 63.200 -0.090 0.000 0.823 153 S HN 0.475 nan 8.310 nan 0.000 0.469 154 Y N 1.305 121.541 120.300 -0.107 0.000 2.495 154 Y HA 0.333 4.883 4.550 -0.000 0.000 0.293 154 Y C 1.700 177.529 175.900 -0.119 0.000 1.186 154 Y CA -1.205 56.837 58.100 -0.098 0.000 1.266 154 Y CB -1.056 37.347 38.460 -0.095 0.000 1.101 154 Y HN 0.303 nan 8.280 nan 0.000 0.517 155 G N 1.069 109.865 108.800 -0.007 0.000 2.321 155 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.287 155 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.287 155 G C 0.072 174.941 174.900 -0.050 0.000 1.018 155 G CA 0.316 45.377 45.100 -0.066 0.000 0.855 155 G HN 0.342 nan 8.290 nan 0.000 0.507 156 L N -0.437 120.752 121.223 -0.056 0.000 2.387 156 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 156 L C -1.622 175.213 176.870 -0.059 0.000 1.059 156 L CA -2.514 52.282 54.840 -0.073 0.000 0.801 156 L CB 1.010 42.983 42.059 -0.143 0.000 1.223 156 L HN -0.117 nan 8.230 nan 0.000 0.456 157 P HA 0.117 nan 4.420 nan 0.000 0.268 157 P C -0.680 176.595 177.300 -0.043 0.000 1.205 157 P CA -0.113 62.974 63.100 -0.022 0.000 0.771 157 P CB 0.412 32.107 31.700 -0.009 0.000 0.858 158 L N 2.313 123.525 121.223 -0.019 0.000 2.436 158 L HA 0.212 4.552 4.340 -0.000 0.000 0.265 158 L C 0.787 177.635 176.870 -0.037 0.000 1.168 158 L CA -0.536 54.266 54.840 -0.064 0.000 0.815 158 L CB 0.016 42.074 42.059 -0.002 0.000 1.109 158 L HN 0.225 nan 8.230 nan 0.000 0.462 159 L N 1.517 122.704 121.223 -0.061 0.000 2.466 159 L HA 0.188 4.528 4.340 -0.000 0.000 0.257 159 L C 0.362 177.308 176.870 0.126 0.000 1.189 159 L CA -0.470 54.403 54.840 0.056 0.000 0.813 159 L CB 0.299 42.438 42.059 0.133 0.000 1.118 159 L HN 0.495 nan 8.230 nan 0.000 0.471 160 E N 1.145 121.423 120.200 0.129 0.000 2.014 160 E HA 0.171 4.520 4.350 -0.000 0.000 0.275 160 E C 0.621 177.276 176.600 0.090 0.000 0.997 160 E CA -0.145 56.317 56.400 0.104 0.000 0.804 160 E CB 1.601 31.336 29.700 0.058 0.000 1.090 160 E HN 0.697 nan 8.360 nan 0.000 0.401 161 A N 3.283 126.183 122.820 0.133 0.000 1.903 161 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 161 A C 2.239 179.732 177.584 -0.152 0.000 1.191 161 A CA 2.575 54.561 52.037 -0.085 0.000 0.638 161 A CB -0.645 18.380 19.000 0.042 0.000 0.823 161 A HN 0.580 nan 8.150 nan 0.000 0.451 162 T N -1.135 113.390 114.554 -0.047 0.000 2.699 162 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 162 T C 1.891 176.561 174.700 -0.050 0.000 1.036 162 T CA 2.047 64.121 62.100 -0.044 0.000 1.147 162 T CB -0.292 68.570 68.868 -0.011 0.000 0.862 162 T HN 0.688 nan 8.240 nan 0.000 0.446 163 E N -0.408 119.772 120.200 -0.033 0.000 2.072 163 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 163 E C 2.294 178.867 176.600 -0.045 0.000 0.985 163 E CA 1.193 57.579 56.400 -0.023 0.000 0.801 163 E CB -0.068 29.635 29.700 0.006 0.000 0.750 163 E HN 0.421 nan 8.360 nan 0.000 0.452 164 V N 1.474 121.335 119.914 -0.088 0.000 2.332 164 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 164 V C 2.505 178.510 176.094 -0.147 0.000 1.055 164 V CA 1.888 64.108 62.300 -0.134 0.000 1.038 164 V CB -0.866 30.773 31.823 -0.308 0.000 0.651 164 V HN 0.419 nan 8.190 nan 0.000 0.450 165 A N -0.226 122.486 122.820 -0.180 0.000 1.902 165 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 165 A C 2.300 179.845 177.584 -0.066 0.000 1.181 165 A CA 1.932 53.894 52.037 -0.126 0.000 0.623 165 A CB -0.426 18.500 19.000 -0.123 0.000 0.818 165 A HN 0.552 nan 8.150 nan 0.000 0.443 166 K N -0.213 120.155 120.400 -0.053 0.000 2.097 166 K HA -0.047 4.272 4.320 -0.000 0.000 0.206 166 K C 2.290 178.875 176.600 -0.024 0.000 1.049 166 K CA 1.011 57.278 56.287 -0.033 0.000 0.933 166 K CB -0.362 32.122 32.500 -0.026 0.000 0.717 166 K HN 0.437 nan 8.250 nan 0.000 0.442 167 A N 1.428 124.235 122.820 -0.022 0.000 1.917 167 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 167 A C 2.314 179.894 177.584 -0.007 0.000 1.182 167 A CA 2.551 54.582 52.037 -0.009 0.000 0.633 167 A CB -1.204 17.798 19.000 0.004 0.000 0.819 167 A HN 0.528 nan 8.150 nan 0.000 0.448 168 T N -2.816 111.732 114.554 -0.010 0.000 2.985 168 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 168 T C 1.528 176.228 174.700 0.001 0.000 1.076 168 T CA 1.202 63.303 62.100 0.001 0.000 1.135 168 T CB -0.271 68.601 68.868 0.006 0.000 0.890 168 T HN 0.612 nan 8.240 nan 0.000 0.480 169 E N 1.053 121.246 120.200 -0.011 0.000 2.058 169 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 169 E C 2.335 178.932 176.600 -0.006 0.000 0.997 169 E CA 1.023 57.415 56.400 -0.013 0.000 0.801 169 E CB 0.002 29.689 29.700 -0.022 0.000 0.746 169 E HN 0.313 nan 8.360 nan 0.000 0.450 170 K N 0.412 120.811 120.400 -0.002 0.000 2.057 170 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 170 K C 2.096 178.740 176.600 0.074 0.000 1.050 170 K CA 1.087 57.378 56.287 0.008 0.000 0.935 170 K CB -0.485 32.018 32.500 0.006 0.000 0.715 170 K HN 0.102 nan 8.250 nan 0.000 0.439 171 A N 1.445 124.309 122.820 0.074 0.000 1.908 171 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 171 A C 2.317 179.994 177.584 0.155 0.000 1.181 171 A CA 1.334 53.439 52.037 0.113 0.000 0.627 171 A CB -0.685 18.323 19.000 0.012 0.000 0.818 171 A HN 0.207 nan 8.150 nan 0.000 0.445 172 L N -0.646 120.624 121.223 0.078 0.000 2.201 172 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 172 L C 2.213 179.118 176.870 0.059 0.000 1.105 172 L CA 1.043 55.922 54.840 0.064 0.000 0.775 172 L CB -0.495 41.576 42.059 0.020 0.000 0.913 172 L HN 0.457 nan 8.230 nan 0.000 0.440 173 E N -0.727 119.485 120.200 0.021 0.000 2.401 173 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 173 E C 1.228 177.768 176.600 -0.100 0.000 1.023 173 E CA 0.790 57.154 56.400 -0.061 0.000 0.859 173 E CB -0.012 29.608 29.700 -0.133 0.000 0.780 173 E HN 0.530 nan 8.360 nan 0.000 0.523 174 Y N 0.825 121.120 120.300 -0.008 0.000 2.529 174 Y HA -0.032 4.517 4.550 -0.001 0.000 0.290 174 Y C 2.116 178.052 175.900 0.061 0.000 1.177 174 Y CA 0.339 58.456 58.100 0.027 0.000 1.305 174 Y CB 0.056 38.529 38.460 0.023 0.000 1.047 174 Y HN 0.095 nan 8.280 nan 0.000 0.522 175 E N 0.621 120.908 120.200 0.146 0.000 2.086 175 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 175 E C 1.613 178.196 176.600 -0.029 0.000 1.012 175 E CA 1.811 58.271 56.400 0.100 0.000 0.812 175 E CB 0.023 29.788 29.700 0.108 0.000 0.743 175 E HN 0.428 nan 8.360 nan 0.000 0.453 176 N N -0.205 118.485 118.700 -0.016 0.000 2.058 176 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 176 N C 1.716 177.207 175.510 -0.032 0.000 1.037 176 N CA 1.365 54.378 53.050 -0.061 0.000 0.848 176 N CB -0.809 37.664 38.487 -0.024 0.000 1.021 176 N HN 0.315 nan 8.380 nan 0.000 0.422 177 Y N 1.504 121.780 120.300 -0.040 0.000 2.241 177 Y HA -0.122 4.427 4.550 -0.001 0.000 0.286 177 Y C 2.167 178.057 175.900 -0.016 0.000 1.166 177 Y CA 1.221 59.330 58.100 0.015 0.000 1.203 177 Y CB -0.321 38.218 38.460 0.133 0.000 0.977 177 Y HN 0.016 nan 8.280 nan 0.000 0.529 178 I N 0.246 120.826 120.570 0.018 0.000 2.202 178 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 178 I C 2.284 178.259 176.117 -0.236 0.000 1.091 178 I CA 1.676 62.924 61.300 -0.087 0.000 1.368 178 I CB -0.366 37.674 38.000 0.067 0.000 1.058 178 I HN 0.135 nan 8.210 nan 0.000 0.410 179 K N 0.575 120.726 120.400 -0.415 0.000 2.074 179 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 179 K C 1.964 178.408 176.600 -0.261 0.000 1.048 179 K CA 1.701 57.706 56.287 -0.470 0.000 0.926 179 K CB -0.380 31.748 32.500 -0.619 0.000 0.713 179 K HN 0.389 nan 8.250 nan 0.000 0.444 180 E N 1.004 121.050 120.200 -0.255 0.000 2.077 180 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 180 E C 2.080 178.537 176.600 -0.239 0.000 0.989 180 E CA 0.982 57.255 56.400 -0.211 0.000 0.800 180 E CB -0.137 29.438 29.700 -0.209 0.000 0.746 180 E HN 0.275 nan 8.360 nan 0.000 0.452 181 I N 0.451 120.780 120.570 -0.401 0.000 2.151 181 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 181 I C 2.323 178.330 176.117 -0.183 0.000 1.080 181 I CA 0.974 61.984 61.300 -0.483 0.000 1.339 181 I CB -0.422 37.156 38.000 -0.704 0.000 1.039 181 I HN 0.029 nan 8.210 nan 0.000 0.409 182 V N 0.714 120.564 119.914 -0.107 0.000 2.343 182 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 182 V C 2.362 178.432 176.094 -0.040 0.000 1.051 182 V CA 1.951 64.243 62.300 -0.014 0.000 1.036 182 V CB -0.724 31.084 31.823 -0.025 0.000 0.654 182 V HN 0.440 nan 8.190 nan 0.000 0.451 183 E N -0.178 119.988 120.200 -0.057 0.000 2.110 183 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 183 E C 1.946 178.555 176.600 0.016 0.000 0.988 183 E CA 1.540 57.919 56.400 -0.034 0.000 0.804 183 E CB -0.151 29.520 29.700 -0.048 0.000 0.745 183 E HN 0.672 nan 8.360 nan 0.000 0.458 184 D N -0.660 119.765 120.400 0.042 0.000 2.162 184 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 184 D C -0.347 176.106 176.300 0.255 0.000 0.967 184 D CA 0.544 54.618 54.000 0.123 0.000 0.840 184 D CB 0.269 41.153 40.800 0.141 0.000 0.972 184 D HN -0.036 nan 8.370 nan 0.000 0.482 185 F N 0.940 120.938 119.950 0.080 0.000 2.496 185 F HA 0.295 4.822 4.527 -0.000 0.000 0.341 185 F C -0.902 174.989 175.800 0.152 0.000 1.134 185 F CA -1.861 56.234 58.000 0.158 0.000 0.968 185 F CB 1.432 40.571 39.000 0.231 0.000 1.205 185 F HN -0.315 nan 8.300 nan 0.000 0.436 186 D N 7.119 127.552 120.400 0.055 0.000 2.688 186 D HA 0.080 4.720 4.640 -0.000 0.000 0.228 186 D C -0.131 175.910 176.300 -0.431 0.000 1.116 186 D CA -0.096 53.779 54.000 -0.207 0.000 1.023 186 D CB -0.842 39.910 40.800 -0.080 0.000 1.100 186 D HN 0.256 nan 8.370 nan 0.000 0.487 187 F N -0.559 118.896 119.950 -0.825 0.000 2.459 187 F HA 0.305 4.832 4.527 0.000 0.000 0.346 187 F C 1.129 176.842 175.800 -0.146 0.000 1.128 187 F CA -0.443 57.024 58.000 -0.888 0.000 1.268 187 F CB 0.827 39.102 39.000 -1.209 0.000 1.161 187 F HN -0.116 nan 8.300 nan 0.000 0.583 188 Q N 1.930 121.758 119.800 0.048 0.000 2.317 188 Q HA 0.174 4.513 4.340 -0.000 0.000 0.220 188 Q C -0.716 175.175 176.000 -0.182 0.000 0.873 188 Q CA 0.251 56.090 55.803 0.061 0.000 0.936 188 Q CB -0.050 28.701 28.738 0.020 0.000 1.105 188 Q HN 0.987 nan 8.270 nan 0.000 0.520 189 N N -2.278 116.353 118.700 -0.116 0.000 2.823 189 N HA 0.517 5.257 4.740 -0.000 0.000 0.251 189 N C -1.608 173.902 175.510 0.001 0.000 1.392 189 N CA -0.764 52.024 53.050 -0.437 0.000 0.864 189 N CB 2.208 39.970 38.487 -1.208 0.000 1.481 189 N HN -0.152 nan 8.380 nan 0.000 0.508 190 V N 0.924 120.809 119.914 -0.048 0.000 2.760 190 V HA 0.584 4.704 4.120 -0.000 0.000 0.309 190 V C -1.464 174.475 176.094 -0.258 0.000 1.077 190 V CA -0.637 61.561 62.300 -0.170 0.000 0.910 190 V CB 1.629 33.404 31.823 -0.082 0.000 1.008 190 V HN 0.707 nan 8.190 nan 0.000 0.424 191 I N 6.719 127.063 120.570 -0.377 0.000 2.382 191 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 191 I C -1.029 174.869 176.117 -0.366 0.000 1.002 191 I CA -0.298 60.856 61.300 -0.244 0.000 1.135 191 I CB 1.547 39.450 38.000 -0.163 0.000 1.288 191 I HN 0.451 nan 8.210 nan 0.000 0.448 192 F N 6.545 126.432 119.950 -0.105 0.000 2.404 192 F HA 0.554 5.080 4.527 -0.001 0.000 0.345 192 F C 0.029 175.787 175.800 -0.070 0.000 1.110 192 F CA -0.411 57.527 58.000 -0.104 0.000 1.130 192 F CB 1.107 40.033 39.000 -0.122 0.000 1.129 192 F HN 0.160 nan 8.300 nan 0.000 0.500 193 L N 2.606 123.892 121.223 0.105 0.000 2.386 193 L HA 0.921 5.260 4.340 -0.000 0.000 0.271 193 L C -0.067 176.844 176.870 0.067 0.000 0.993 193 L CA -0.709 54.178 54.840 0.079 0.000 0.819 193 L CB 2.167 44.237 42.059 0.018 0.000 1.294 193 L HN 0.773 nan 8.230 nan 0.000 0.414 194 G N 0.364 109.213 108.800 0.082 0.000 2.667 194 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 194 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 194 G C -2.045 172.915 174.900 0.099 0.000 1.467 194 G CA -0.340 44.796 45.100 0.060 0.000 0.852 194 G HN 0.409 nan 8.290 nan 0.000 0.521 195 S N -0.473 115.284 115.700 0.094 0.000 2.532 195 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 195 S C 1.074 175.739 174.600 0.109 0.000 1.083 195 S CA 1.285 59.556 58.200 0.117 0.000 1.025 195 S CB 0.996 64.312 63.200 0.193 0.000 1.056 195 S HN 2.615 nan 8.310 nan 0.000 0.494 196 G N 3.383 112.249 108.800 0.110 0.000 2.611 196 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.301 196 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.301 196 G C 0.802 175.746 174.900 0.073 0.000 1.233 196 G CA 0.449 45.605 45.100 0.093 0.000 0.993 196 G HN 0.882 nan 8.290 nan 0.000 0.553 197 L N 0.496 121.733 121.223 0.023 0.000 2.261 197 L HA 0.024 4.364 4.340 -0.000 0.000 0.216 197 L C 2.832 179.644 176.870 -0.096 0.000 1.114 197 L CA 0.988 55.808 54.840 -0.033 0.000 0.777 197 L CB -0.472 41.576 42.059 -0.018 0.000 0.910 197 L HN 0.418 nan 8.230 nan 0.000 0.440 198 L N -1.823 119.344 121.223 -0.094 0.000 2.492 198 L HA -0.158 4.181 4.340 -0.000 0.000 0.223 198 L C 2.390 179.214 176.870 -0.077 0.000 1.132 198 L CA 0.245 54.986 54.840 -0.166 0.000 0.850 198 L CB -0.373 41.545 42.059 -0.236 0.000 0.966 198 L HN 0.225 nan 8.230 nan 0.000 0.454 199 Y N 1.970 122.191 120.300 -0.132 0.000 2.184 199 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 199 Y C -0.619 175.149 175.900 -0.220 0.000 1.129 199 Y CA 0.813 58.830 58.100 -0.138 0.000 1.144 199 Y CB -1.390 37.022 38.460 -0.080 0.000 0.995 199 Y HN 0.082 nan 8.280 nan 0.000 0.513 200 P HA -0.174 nan 4.420 nan 0.000 0.218 200 P C 1.952 178.957 177.300 -0.493 0.000 1.148 200 P CA 1.990 64.759 63.100 -0.553 0.000 0.822 200 P CB -0.012 31.523 31.700 -0.274 0.000 0.784 201 V N 0.155 119.854 119.914 -0.358 0.000 2.343 201 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 201 V C 2.447 178.280 176.094 -0.436 0.000 1.051 201 V CA 2.231 64.314 62.300 -0.361 0.000 1.036 201 V CB -1.761 29.909 31.823 -0.256 0.000 0.654 201 V HN 0.115 nan 8.190 nan 0.000 0.451 202 A N -0.079 122.520 122.820 -0.370 0.000 1.877 202 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 202 A C 2.232 179.490 177.584 -0.543 0.000 1.186 202 A CA 1.844 53.684 52.037 -0.328 0.000 0.620 202 A CB -0.545 18.403 19.000 -0.086 0.000 0.822 202 A HN 0.494 nan 8.150 nan 0.000 0.443 203 L N -0.925 119.832 121.223 -0.778 0.000 1.989 203 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 203 L C 2.705 178.987 176.870 -0.980 0.000 1.071 203 L CA 1.911 56.093 54.840 -1.098 0.000 0.749 203 L CB -0.560 40.359 42.059 -1.900 0.000 0.890 203 L HN 0.514 nan 8.230 nan 0.000 0.431 204 E N 0.497 120.186 120.200 -0.851 0.000 2.085 204 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 204 E C 2.085 178.397 176.600 -0.481 0.000 0.994 204 E CA 1.621 57.739 56.400 -0.471 0.000 0.801 204 E CB -0.159 29.134 29.700 -0.679 0.000 0.743 204 E HN 0.375 nan 8.360 nan 0.000 0.453 205 A N 0.026 122.440 122.820 -0.677 0.000 1.865 205 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 205 A C 2.503 179.588 177.584 -0.832 0.000 1.191 205 A CA 2.237 53.730 52.037 -0.907 0.000 0.623 205 A CB -1.268 16.798 19.000 -1.557 0.000 0.826 205 A HN 0.355 nan 8.150 nan 0.000 0.444 206 S N -0.953 114.302 115.700 -0.742 0.000 2.399 206 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 206 S C 1.901 176.482 174.600 -0.032 0.000 1.022 206 S CA 1.473 59.561 58.200 -0.186 0.000 0.983 206 S CB -0.477 62.688 63.200 -0.060 0.000 0.803 206 S HN 0.504 nan 8.310 nan 0.000 0.480 207 L N 1.771 122.960 121.223 -0.056 0.000 2.046 207 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 207 L C 0.998 177.884 176.870 0.027 0.000 1.077 207 L CA 1.509 56.392 54.840 0.072 0.000 0.747 207 L CB -0.694 41.490 42.059 0.210 0.000 0.896 207 L HN 0.061 nan 8.230 nan 0.000 0.432 214 I N -0.163 120.469 120.570 0.102 0.000 6.822 214 I HA -0.224 3.945 4.170 -0.000 0.000 0.126 214 I C -0.265 175.993 176.117 0.234 0.000 1.756 214 I CA 1.126 62.502 61.300 0.127 0.000 2.250 214 I CB -2.443 35.586 38.000 0.049 0.000 3.407 214 I HN 0.474 nan 8.210 nan 0.000 0.229 215 F N 2.059 122.057 119.950 0.080 0.000 2.563 215 F HA 0.585 5.113 4.527 0.001 0.000 0.316 215 F C -0.262 175.679 175.800 0.234 0.000 1.076 215 F CA -1.241 56.834 58.000 0.124 0.000 0.921 215 F CB 1.306 40.362 39.000 0.094 0.000 1.209 215 F HN 0.159 nan 8.300 nan 0.000 0.462 216 W N 5.810 126.749 121.300 -0.602 0.000 2.724 216 W HA 0.397 5.057 4.660 -0.001 0.000 0.347 216 W C -0.816 175.530 176.519 -0.288 0.000 1.338 216 W CA -0.285 56.816 57.345 -0.407 0.000 1.450 216 W CB 0.063 29.256 29.460 -0.444 0.000 1.534 216 W HN 0.366 nan 8.180 nan 0.000 0.508 217 S N 4.756 120.661 115.700 0.342 0.000 2.536 217 S HA 0.596 5.066 4.470 -0.000 0.000 0.287 217 S C -0.900 173.864 174.600 0.274 0.000 1.101 217 S CA -0.573 57.807 58.200 0.300 0.000 0.950 217 S CB 1.331 64.782 63.200 0.419 0.000 1.056 217 S HN 0.483 nan 8.310 nan 0.000 0.481 218 E N 1.038 121.341 120.200 0.172 0.000 2.336 218 E HA 0.747 5.097 4.350 -0.000 0.000 0.267 218 E C -1.226 175.321 176.600 -0.089 0.000 0.906 218 E CA -1.215 55.210 56.400 0.042 0.000 0.781 218 E CB 2.163 31.950 29.700 0.145 0.000 1.261 218 E HN 0.632 nan 8.360 nan 0.000 0.436 219 A N 1.786 124.340 122.820 -0.442 0.000 2.422 219 A HA 0.703 5.023 4.320 -0.000 0.000 0.302 219 A C -1.883 175.263 177.584 -0.730 0.000 1.041 219 A CA -0.497 51.321 52.037 -0.364 0.000 0.708 219 A CB 0.786 19.633 19.000 -0.254 0.000 1.257 219 A HN 0.525 nan 8.150 nan 0.000 0.414 220 Y N 0.523 120.886 120.300 0.105 0.000 2.562 220 Y HA 0.564 5.114 4.550 -0.000 0.000 0.345 220 Y C -2.583 173.292 175.900 -0.042 0.000 1.045 220 Y CA -2.559 55.535 58.100 -0.010 0.000 1.028 220 Y CB 1.899 40.248 38.460 -0.184 0.000 1.297 220 Y HN 0.445 nan 8.280 nan 0.000 0.463 221 P HA 0.074 nan 4.420 nan 0.000 0.268 221 P C 0.597 177.867 177.300 -0.049 0.000 1.204 221 P CA 0.392 63.321 63.100 -0.284 0.000 0.768 221 P CB 0.789 32.227 31.700 -0.437 0.000 0.842 222 T N 2.150 116.669 114.554 -0.060 0.000 2.564 222 T HA -0.239 4.111 4.350 -0.000 0.000 0.264 222 T C 1.083 175.600 174.700 -0.306 0.000 1.100 222 T CA 1.990 63.952 62.100 -0.230 0.000 1.171 222 T CB -0.966 67.621 68.868 -0.470 0.000 0.863 222 T HN 0.388 nan 8.240 nan 0.000 0.430 223 F N 0.745 120.760 119.950 0.108 0.000 2.789 223 F HA 0.277 4.804 4.527 0.000 0.000 0.300 223 F C 2.206 178.084 175.800 0.130 0.000 1.132 223 F CA -0.050 58.010 58.000 0.099 0.000 1.404 223 F CB -0.285 38.750 39.000 0.058 0.000 1.114 223 F HN 0.096 nan 8.300 nan 0.000 0.584 224 E N 0.657 120.994 120.200 0.229 0.000 2.268 224 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 224 E C 2.252 178.989 176.600 0.228 0.000 0.995 224 E CA 0.614 57.166 56.400 0.254 0.000 0.836 224 E CB -0.394 29.360 29.700 0.088 0.000 0.763 224 E HN 0.186 nan 8.360 nan 0.000 0.491 225 V N 0.481 120.444 119.914 0.083 0.000 2.594 225 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 225 V C 2.046 178.231 176.094 0.151 0.000 1.069 225 V CA 1.933 64.246 62.300 0.022 0.000 1.082 225 V CB -0.307 31.611 31.823 0.160 0.000 0.680 225 V HN 0.264 nan 8.190 nan 0.000 0.469 226 R N -0.794 119.731 120.500 0.042 0.000 2.159 226 R HA -0.084 4.255 4.340 -0.000 0.000 0.237 226 R C 0.845 176.979 176.300 -0.277 0.000 1.131 226 R CA 0.959 56.949 56.100 -0.184 0.000 0.982 226 R CB -0.268 29.856 30.300 -0.294 0.000 0.868 226 R HN 0.643 nan 8.270 nan 0.000 0.453 227 H N -0.334 118.796 119.070 0.099 0.000 2.799 227 H HA 0.156 4.712 4.556 -0.001 0.000 0.225 227 H C 1.120 176.313 175.328 -0.226 0.000 1.904 227 H CA 0.711 56.756 56.048 -0.005 0.000 1.344 227 H CB 0.378 30.171 29.762 0.052 0.000 1.744 227 H HN 0.503 nan 8.280 nan 0.000 0.542 228 G N 0.952 109.651 108.800 -0.168 0.000 2.345 228 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 228 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 228 G C 0.917 175.653 174.900 -0.273 0.000 1.058 228 G CA 0.171 45.101 45.100 -0.284 0.000 0.632 228 G HN 0.434 nan 8.290 nan 0.000 0.508 229 F N 2.540 122.436 119.950 -0.089 0.000 2.186 229 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 229 F C 2.703 178.497 175.800 -0.011 0.000 1.090 229 F CA 1.908 59.828 58.000 -0.132 0.000 1.307 229 F CB -0.280 38.366 39.000 -0.589 0.000 1.019 229 F HN 0.475 nan 8.300 nan 0.000 0.489 230 K N 1.155 121.662 120.400 0.178 0.000 2.281 230 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 230 K C 2.036 178.726 176.600 0.151 0.000 1.046 230 K CA 1.152 57.561 56.287 0.203 0.000 0.938 230 K CB -0.766 31.721 32.500 -0.021 0.000 0.737 230 K HN 0.178 nan 8.250 nan 0.000 0.458 231 A N 2.114 124.988 122.820 0.090 0.000 2.042 231 A HA -0.158 4.162 4.320 -0.000 0.000 0.222 231 A C 2.024 179.681 177.584 0.123 0.000 1.167 231 A CA 1.802 53.887 52.037 0.080 0.000 0.649 231 A CB -0.710 18.320 19.000 0.051 0.000 0.809 231 A HN 0.598 nan 8.150 nan 0.000 0.457 232 I N -3.154 117.516 120.570 0.167 0.000 3.812 232 I HA 0.489 4.659 4.170 -0.000 0.000 0.320 232 I C 0.766 176.904 176.117 0.036 0.000 1.276 232 I CA -0.441 60.952 61.300 0.155 0.000 1.164 232 I CB -0.588 37.593 38.000 0.301 0.000 1.009 232 I HN 0.150 nan 8.210 nan 0.000 0.431 233 A N 1.693 124.576 122.820 0.106 0.000 2.260 233 A HA 0.679 4.999 4.320 -0.000 0.000 0.308 233 A C -0.391 177.263 177.584 0.116 0.000 1.254 233 A CA -0.289 51.807 52.037 0.099 0.000 0.874 233 A CB 0.119 19.275 19.000 0.259 0.000 1.153 233 A HN 0.517 nan 8.150 nan 0.000 0.527 234 D N 0.832 121.278 120.400 0.077 0.000 2.989 234 D HA 0.212 4.851 4.640 -0.000 0.000 0.284 234 D C 0.948 177.319 176.300 0.120 0.000 1.212 234 D CA 0.037 54.094 54.000 0.095 0.000 1.055 234 D CB -0.065 40.782 40.800 0.079 0.000 1.351 234 D HN 0.298 nan 8.370 nan 0.000 0.611 235 E N -0.006 120.267 120.200 0.121 0.000 2.333 235 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 235 E C 0.143 176.930 176.600 0.312 0.000 1.007 235 E CA 0.890 57.385 56.400 0.159 0.000 0.845 235 E CB -0.605 29.165 29.700 0.117 0.000 0.766 235 E HN 0.390 nan 8.360 nan 0.000 0.507 236 N N 0.813 119.659 118.700 0.243 0.000 2.322 236 N HA 0.038 4.778 4.740 -0.000 0.000 0.194 236 N C -0.403 175.206 175.510 0.166 0.000 1.126 236 N CA 0.283 53.467 53.050 0.224 0.000 0.845 236 N CB 0.742 39.286 38.487 0.095 0.000 0.976 236 N HN 0.061 nan 8.380 nan 0.000 0.475 237 T N 1.335 116.038 114.554 0.250 0.000 2.794 237 T HA 0.343 4.693 4.350 -0.000 0.000 0.280 237 T C -0.274 174.563 174.700 0.229 0.000 0.987 237 T CA -0.541 61.612 62.100 0.089 0.000 0.993 237 T CB 2.121 70.963 68.868 -0.043 0.000 0.939 237 T HN -0.076 nan 8.240 nan 0.000 0.449 238 L N 4.878 126.080 121.223 -0.036 0.000 2.264 238 L HA 0.558 4.897 4.340 -0.000 0.000 0.289 238 L C -0.759 175.884 176.870 -0.379 0.000 1.044 238 L CA -0.397 54.327 54.840 -0.194 0.000 0.807 238 L CB 0.788 42.334 42.059 -0.855 0.000 1.192 238 L HN 0.437 nan 8.230 nan 0.000 0.425 239 V N 6.273 125.978 119.914 -0.349 0.000 2.383 239 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 239 V C -0.126 175.740 176.094 -0.381 0.000 1.036 239 V CA -0.624 61.387 62.300 -0.482 0.000 0.889 239 V CB 1.425 32.806 31.823 -0.737 0.000 0.985 239 V HN 0.502 nan 8.190 nan 0.000 0.459 240 V N 6.904 126.555 119.914 -0.439 0.000 2.294 240 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 240 V C -0.003 176.011 176.094 -0.133 0.000 1.027 240 V CA -0.256 61.861 62.300 -0.304 0.000 0.823 240 V CB 1.042 32.586 31.823 -0.464 0.000 1.030 240 V HN 0.675 nan 8.190 nan 0.000 0.457 244 Q N 0.907 120.691 119.800 -0.026 0.000 1.890 244 Q HA -0.081 4.258 4.340 -0.000 0.000 0.208 244 Q C 0.558 176.506 176.000 -0.087 0.000 0.982 244 Q CA 1.631 57.446 55.803 0.020 0.000 0.856 244 Q CB -0.135 28.629 28.738 0.043 0.000 0.915 244 Q HN 0.841 nan 8.270 nan 0.000 0.427 245 E N 0.992 121.118 120.200 -0.124 0.000 2.313 245 E HA 0.234 4.583 4.350 -0.000 0.000 0.276 245 E C -0.814 175.324 176.600 -0.769 0.000 1.031 245 E CA -0.014 56.166 56.400 -0.367 0.000 0.857 245 E CB 1.135 30.728 29.700 -0.179 0.000 1.040 245 E HN 0.286 nan 8.360 nan 0.000 0.408 246 L N 3.126 123.789 121.223 -0.934 0.000 2.341 246 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 246 L C -0.825 175.652 176.870 -0.656 0.000 1.005 246 L CA -0.675 53.666 54.840 -0.832 0.000 0.818 246 L CB 0.627 42.331 42.059 -0.592 0.000 1.259 246 L HN 0.497 nan 8.230 nan 0.000 0.418 247 F N -0.089 120.017 119.950 0.260 0.000 2.814 247 F HA 0.366 4.893 4.527 0.000 0.000 0.353 247 F C 1.141 176.624 175.800 -0.528 0.000 1.177 247 F CA -0.846 56.983 58.000 -0.285 0.000 1.036 247 F CB 0.577 39.045 39.000 -0.886 0.000 1.455 247 F HN 0.271 nan 8.300 nan 0.000 0.520 248 E N 0.336 120.081 120.200 -0.758 0.000 2.106 248 E HA -0.132 4.217 4.350 -0.000 0.000 0.192 248 E C 1.858 178.306 176.600 -0.254 0.000 0.984 248 E CA 2.106 58.216 56.400 -0.483 0.000 0.806 248 E CB -0.341 29.146 29.700 -0.355 0.000 0.750 248 E HN 0.575 nan 8.360 nan 0.000 0.458 249 W N -0.660 120.678 121.300 0.064 0.000 2.374 249 W HA -0.120 4.540 4.660 -0.001 0.000 0.288 249 W C 2.033 178.701 176.519 0.248 0.000 1.218 249 W CA 1.051 58.382 57.345 -0.023 0.000 1.245 249 W CB -0.899 28.308 29.460 -0.421 0.000 1.126 249 W HN 0.099 nan 8.180 nan 0.000 0.545 250 H N 1.382 120.697 119.070 0.409 0.000 2.353 250 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 250 H C 1.970 177.415 175.328 0.195 0.000 1.090 250 H CA 1.767 58.079 56.048 0.440 0.000 1.327 250 H CB -0.315 29.710 29.762 0.439 0.000 1.383 250 H HN 0.262 nan 8.280 nan 0.000 0.508 251 K N 1.166 121.536 120.400 -0.050 0.000 2.026 251 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 251 K C 2.188 178.748 176.600 -0.066 0.000 1.048 251 K CA 0.872 56.968 56.287 -0.319 0.000 0.929 251 K CB -0.037 32.069 32.500 -0.656 0.000 0.713 251 K HN 0.274 nan 8.250 nan 0.000 0.439 252 K N 0.764 121.162 120.400 -0.002 0.000 2.097 252 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 252 K C 2.202 178.845 176.600 0.071 0.000 1.049 252 K CA 0.881 57.187 56.287 0.033 0.000 0.933 252 K CB -0.237 32.297 32.500 0.056 0.000 0.717 252 K HN 0.017 nan 8.250 nan 0.000 0.442 253 L N 1.142 122.468 121.223 0.171 0.000 2.017 253 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 253 L C 2.131 179.122 176.870 0.201 0.000 1.073 253 L CA 1.396 56.343 54.840 0.177 0.000 0.745 253 L CB -0.358 41.881 42.059 0.299 0.000 0.894 253 L HN -0.119 nan 8.230 nan 0.000 0.432 254 V N 0.196 120.252 119.914 0.236 0.000 2.252 254 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 254 V C 2.320 178.510 176.094 0.160 0.000 1.056 254 V CA 2.199 64.642 62.300 0.237 0.000 1.022 254 V CB -0.984 30.965 31.823 0.211 0.000 0.641 254 V HN 0.512 nan 8.190 nan 0.000 0.445 255 N N -0.266 118.480 118.700 0.078 0.000 2.223 255 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 255 N C 1.869 177.382 175.510 0.005 0.000 1.016 255 N CA 1.382 54.451 53.050 0.031 0.000 0.863 255 N CB -0.240 38.245 38.487 -0.003 0.000 0.983 255 N HN 0.614 nan 8.380 nan 0.000 0.429 256 E N -0.771 119.405 120.200 -0.041 0.000 2.077 256 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 256 E C 1.135 177.623 176.600 -0.187 0.000 0.989 256 E CA 0.902 57.209 56.400 -0.155 0.000 0.800 256 E CB -0.048 29.493 29.700 -0.266 0.000 0.746 256 E HN 0.274 nan 8.360 nan 0.000 0.452 257 F N 0.968 120.926 119.950 0.012 0.000 2.146 257 F HA -0.089 4.439 4.527 0.000 0.000 0.298 257 F C 2.353 178.150 175.800 -0.005 0.000 1.096 257 F CA 1.049 59.052 58.000 0.005 0.000 1.275 257 F CB -0.321 38.683 39.000 0.007 0.000 1.008 257 F HN -0.104 nan 8.300 nan 0.000 0.480 258 K N 0.250 120.748 120.400 0.163 0.000 2.044 258 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 258 K C 2.352 178.976 176.600 0.040 0.000 1.049 258 K CA 1.420 57.749 56.287 0.070 0.000 0.927 258 K CB -1.164 31.359 32.500 0.039 0.000 0.713 258 K HN 0.278 nan 8.250 nan 0.000 0.443 259 G N -0.052 108.761 108.800 0.022 0.000 2.501 259 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.220 259 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.220 259 G C 1.062 175.970 174.900 0.013 0.000 1.114 259 G CA 0.582 45.684 45.100 0.003 0.000 0.757 259 G HN 0.400 nan 8.290 nan 0.000 0.559 260 Q N -1.008 118.814 119.800 0.038 0.000 2.360 260 Q HA 0.242 4.581 4.340 -0.000 0.000 0.202 260 Q C 0.954 176.997 176.000 0.072 0.000 0.915 260 Q CA -0.286 55.552 55.803 0.058 0.000 0.943 260 Q CB 0.442 29.233 28.738 0.089 0.000 1.064 260 Q HN 0.413 nan 8.270 nan 0.000 0.511 261 R N -1.964 118.572 120.500 0.060 0.000 3.728 261 R HA -0.136 4.203 4.340 -0.000 0.000 0.478 261 R C -0.094 176.232 176.300 0.045 0.000 0.932 261 R CA 0.419 56.544 56.100 0.041 0.000 1.317 261 R CB -2.125 28.200 30.300 0.042 0.000 1.987 261 R HN 0.239 nan 8.270 nan 0.000 0.509 262 A N 1.838 124.712 122.820 0.089 0.000 2.366 262 A HA 0.468 4.788 4.320 -0.000 0.000 0.249 262 A C 0.445 178.020 177.584 -0.016 0.000 1.084 262 A CA 0.033 52.117 52.037 0.080 0.000 0.794 262 A CB 0.334 19.402 19.000 0.114 0.000 1.034 262 A HN 0.222 nan 8.150 nan 0.000 0.491 263 R N 0.111 120.567 120.500 -0.075 0.000 2.474 263 R HA 0.543 4.883 4.340 -0.000 0.000 0.295 263 R C -1.370 174.904 176.300 -0.043 0.000 0.980 263 R CA -0.625 55.383 56.100 -0.153 0.000 0.934 263 R CB 1.667 31.704 30.300 -0.439 0.000 1.101 263 R HN 0.431 nan 8.270 nan 0.000 0.469 264 V N 4.169 124.060 119.914 -0.038 0.000 2.448 264 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 264 V C -0.641 175.499 176.094 0.077 0.000 1.025 264 V CA -0.925 61.364 62.300 -0.018 0.000 0.859 264 V CB 1.611 33.434 31.823 0.000 0.000 0.988 264 V HN 0.480 nan 8.190 nan 0.000 0.431 265 L N 6.329 127.592 121.223 0.068 0.000 2.282 265 L HA 0.678 5.018 4.340 -0.000 0.000 0.288 265 L C -0.842 176.041 176.870 0.022 0.000 1.033 265 L CA -0.207 54.698 54.840 0.108 0.000 0.807 265 L CB 1.271 43.333 42.059 0.003 0.000 1.209 265 L HN 0.628 nan 8.230 nan 0.000 0.423 266 L N 6.859 128.097 121.223 0.026 0.000 2.298 266 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 266 L C -0.925 175.912 176.870 -0.055 0.000 1.013 266 L CA -0.075 54.752 54.840 -0.021 0.000 0.824 266 L CB 0.970 42.999 42.059 -0.050 0.000 1.221 266 L HN 0.572 nan 8.230 nan 0.000 0.418 267 I N 4.929 125.480 120.570 -0.033 0.000 2.339 267 I HA 0.614 4.783 4.170 -0.000 0.000 0.290 267 I C -0.020 176.101 176.117 0.006 0.000 0.994 267 I CA -0.223 61.035 61.300 -0.071 0.000 1.191 267 I CB 1.363 39.353 38.000 -0.017 0.000 1.343 267 I HN 0.758 nan 8.210 nan 0.000 0.458 268 S N 3.700 119.328 115.700 -0.120 0.000 2.705 268 S HA 0.416 4.886 4.470 -0.000 0.000 0.280 268 S C -0.298 174.226 174.600 -0.126 0.000 1.174 268 S CA -0.971 57.196 58.200 -0.055 0.000 0.823 268 S CB 1.885 64.990 63.200 -0.158 0.000 1.162 268 S HN 0.559 nan 8.310 nan 0.000 0.487 269 N N 1.104 119.772 118.700 -0.054 0.000 2.279 269 N HA 0.259 4.999 4.740 -0.000 0.000 0.226 269 N C -0.148 175.313 175.510 -0.082 0.000 1.126 269 N CA 0.297 53.310 53.050 -0.061 0.000 0.846 269 N CB 0.491 38.988 38.487 0.016 0.000 1.050 269 N HN 0.767 nan 8.380 nan 0.000 0.502 270 S N -0.400 115.225 115.700 -0.125 0.000 2.705 270 S HA 0.468 4.938 4.470 -0.000 0.000 0.280 270 S C -1.260 173.243 174.600 -0.161 0.000 1.174 270 S CA -0.867 57.254 58.200 -0.133 0.000 0.823 270 S CB 1.978 65.084 63.200 -0.157 0.000 1.162 270 S HN 0.009 nan 8.310 nan 0.000 0.487 271 Q N 0.617 120.328 119.800 -0.148 0.000 2.464 271 Q HA 0.524 4.864 4.340 -0.000 0.000 0.256 271 Q C -1.373 174.527 176.000 -0.166 0.000 1.020 271 Q CA -0.202 55.514 55.803 -0.145 0.000 0.716 271 Q CB 1.721 30.404 28.738 -0.092 0.000 1.230 271 Q HN 0.571 nan 8.270 nan 0.000 0.494 272 Q N 0.890 120.531 119.800 -0.266 0.000 2.377 272 Q HA 0.335 4.675 4.340 -0.000 0.000 0.271 272 Q C -0.902 174.985 176.000 -0.189 0.000 1.077 272 Q CA -0.714 54.919 55.803 -0.285 0.000 0.820 272 Q CB 2.391 30.771 28.738 -0.597 0.000 1.347 272 Q HN 0.392 nan 8.270 nan 0.000 0.444 273 E N 1.833 122.054 120.200 0.036 0.000 1.936 273 E HA 0.137 4.486 4.350 -0.000 0.000 0.267 273 E C -0.618 176.201 176.600 0.365 0.000 1.076 273 E CA -0.030 56.443 56.400 0.121 0.000 0.870 273 E CB 0.365 30.112 29.700 0.078 0.000 1.093 273 E HN 0.424 nan 8.360 nan 0.000 0.411 274 F N 0.676 120.612 119.950 -0.024 0.000 2.653 274 F HA 0.275 4.802 4.527 -0.000 0.000 0.304 274 F C 1.628 177.425 175.800 -0.005 0.000 1.092 274 F CA -0.215 57.779 58.000 -0.010 0.000 1.279 274 F CB 0.699 39.697 39.000 -0.002 0.000 1.044 274 F HN 0.642 nan 8.300 nan 0.000 0.564 275 G N 0.078 108.967 108.800 0.147 0.000 2.194 275 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 275 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 275 G C 0.561 175.476 174.900 0.025 0.000 0.987 275 G CA 0.181 45.317 45.100 0.060 0.000 0.635 275 G HN 0.393 nan 8.290 nan 0.000 0.520 276 Q N 0.977 120.805 119.800 0.046 0.000 2.469 276 Q HA 0.188 4.528 4.340 -0.000 0.000 0.279 276 Q C 0.454 176.387 176.000 -0.112 0.000 1.097 276 Q CA 1.303 57.101 55.803 -0.007 0.000 0.951 276 Q CB 0.436 29.184 28.738 0.018 0.000 1.297 276 Q HN 0.344 nan 8.270 nan 0.000 0.465 277 D N -0.303 119.957 120.400 -0.234 0.000 2.240 277 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 277 D C -0.464 175.372 176.300 -0.773 0.000 0.963 277 D CA 1.067 54.713 54.000 -0.590 0.000 0.863 277 D CB 0.163 40.417 40.800 -0.909 0.000 0.973 277 D HN 0.483 nan 8.370 nan 0.000 0.501 278 Y N -0.774 119.535 120.300 0.015 0.000 2.553 278 Y HA 0.631 5.182 4.550 0.000 0.000 0.347 278 Y C -0.494 175.458 175.900 0.086 0.000 1.019 278 Y CA -1.221 56.944 58.100 0.108 0.000 1.032 278 Y CB 2.187 40.691 38.460 0.074 0.000 1.284 278 Y HN -0.402 nan 8.280 nan 0.000 0.466 279 S N 2.547 118.419 115.700 0.287 0.000 2.548 279 S HA 0.733 5.203 4.470 -0.000 0.000 0.276 279 S C -1.289 173.256 174.600 -0.092 0.000 1.129 279 S CA -0.652 57.575 58.200 0.045 0.000 0.931 279 S CB 1.109 64.297 63.200 -0.020 0.000 1.068 279 S HN 0.490 nan 8.310 nan 0.000 0.480 280 I N 2.112 122.546 120.570 -0.227 0.000 2.534 280 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 280 I C -0.452 175.381 176.117 -0.473 0.000 1.094 280 I CA -0.339 60.604 61.300 -0.594 0.000 1.055 280 I CB 1.936 39.511 38.000 -0.709 0.000 1.225 280 I HN 0.533 nan 8.210 nan 0.000 0.435 281 E N 6.554 126.547 120.200 -0.344 0.000 2.156 281 E HA 0.528 4.877 4.350 -0.000 0.000 0.279 281 E C -1.115 175.379 176.600 -0.177 0.000 0.965 281 E CA -0.575 55.709 56.400 -0.193 0.000 0.789 281 E CB 2.045 31.705 29.700 -0.067 0.000 1.098 281 E HN 0.484 nan 8.360 nan 0.000 0.397 282 V N 1.724 121.481 119.914 -0.261 0.000 2.769 282 V HA 0.622 4.741 4.120 -0.000 0.000 0.312 282 V C -2.598 173.420 176.094 -0.127 0.000 1.058 282 V CA -2.708 59.453 62.300 -0.232 0.000 0.952 282 V CB 1.163 32.709 31.823 -0.463 0.000 1.019 282 V HN 0.572 nan 8.190 nan 0.000 0.445 283 P HA 0.236 nan 4.420 nan 0.000 0.265 283 P C -0.478 176.822 177.300 0.000 0.000 1.193 283 P CA -0.031 63.055 63.100 -0.024 0.000 0.765 283 P CB 0.324 32.019 31.700 -0.008 0.000 0.823 284 R N 2.752 123.262 120.500 0.015 0.000 2.543 284 R HA 0.411 4.751 4.340 -0.000 0.000 0.277 284 R C -0.195 176.141 176.300 0.060 0.000 1.074 284 R CA 0.207 56.334 56.100 0.046 0.000 1.076 284 R CB -0.043 30.279 30.300 0.035 0.000 0.993 284 R HN 0.464 nan 8.270 nan 0.000 0.459 285 L N 0.741 122.017 121.223 0.089 0.000 2.251 285 L HA 0.393 4.733 4.340 -0.000 0.000 0.244 285 L C -0.050 176.880 176.870 0.099 0.000 1.095 285 L CA -1.142 53.753 54.840 0.092 0.000 0.910 285 L CB 1.754 43.880 42.059 0.112 0.000 1.516 285 L HN 0.562 nan 8.230 nan 0.000 0.429 286 S N -0.127 115.633 115.700 0.100 0.000 2.558 286 S HA -0.063 4.407 4.470 -0.000 0.000 0.287 286 S C 1.019 175.692 174.600 0.121 0.000 1.321 286 S CA 0.170 58.432 58.200 0.104 0.000 1.048 286 S CB 0.568 63.828 63.200 0.101 0.000 0.844 286 S HN 0.632 nan 8.310 nan 0.000 0.512 287 K N 1.942 122.414 120.400 0.120 0.000 2.103 287 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 287 K C 1.480 178.155 176.600 0.124 0.000 1.048 287 K CA 2.184 58.541 56.287 0.117 0.000 0.930 287 K CB -0.224 32.343 32.500 0.111 0.000 0.716 287 K HN 0.823 nan 8.250 nan 0.000 0.444 288 D N -0.143 120.340 120.400 0.138 0.000 2.183 288 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 288 D C 1.522 177.951 176.300 0.215 0.000 0.969 288 D CA 1.303 55.390 54.000 0.145 0.000 0.842 288 D CB -0.265 40.615 40.800 0.133 0.000 0.957 288 D HN 0.254 nan 8.370 nan 0.000 0.484 289 A N 0.133 123.067 122.820 0.190 0.000 2.178 289 A HA 0.074 4.393 4.320 -0.000 0.000 0.211 289 A C 2.144 179.881 177.584 0.256 0.000 1.157 289 A CA 0.867 53.047 52.037 0.239 0.000 0.780 289 A CB -0.677 18.444 19.000 0.202 0.000 0.828 289 A HN 0.207 nan 8.150 nan 0.000 0.476 290 T N 1.715 116.394 114.554 0.209 0.000 2.680 290 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 290 T C -0.365 174.487 174.700 0.252 0.000 1.033 290 T CA 2.246 64.471 62.100 0.208 0.000 1.152 290 T CB -1.052 67.905 68.868 0.149 0.000 0.859 290 T HN 0.456 nan 8.240 nan 0.000 0.452 291 P HA 0.106 nan 4.420 nan 0.000 0.223 291 P C 1.446 178.896 177.300 0.250 0.000 1.151 291 P CA 0.639 63.790 63.100 0.084 0.000 0.787 291 P CB -0.255 31.417 31.700 -0.046 0.000 0.788 292 I N 0.570 121.321 120.570 0.301 0.000 2.151 292 I HA -0.209 3.960 4.170 -0.000 0.000 0.243 292 I C -0.577 175.661 176.117 0.202 0.000 1.080 292 I CA 2.083 63.551 61.300 0.281 0.000 1.339 292 I CB -1.961 36.215 38.000 0.295 0.000 1.039 292 I HN 0.049 nan 8.210 nan 0.000 0.409 293 P HA -0.123 nan 4.420 nan 0.000 0.229 293 P C 1.157 178.482 177.300 0.041 0.000 1.160 293 P CA 1.324 64.466 63.100 0.070 0.000 0.777 293 P CB -0.135 31.556 31.700 -0.015 0.000 0.814 294 Y N -0.907 119.392 120.300 -0.002 0.000 2.373 294 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 294 Y C 2.222 178.091 175.900 -0.052 0.000 1.129 294 Y CA 0.407 58.486 58.100 -0.034 0.000 1.226 294 Y CB -0.785 37.650 38.460 -0.041 0.000 1.000 294 Y HN -0.141 nan 8.280 nan 0.000 0.549 295 L N 0.397 121.684 121.223 0.105 0.000 1.988 295 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 295 L C -0.320 176.542 176.870 -0.014 0.000 1.071 295 L CA 1.091 55.926 54.840 -0.008 0.000 0.744 295 L CB -1.771 40.291 42.059 0.006 0.000 0.893 295 L HN 0.106 nan 8.230 nan 0.000 0.433 296 P HA -0.185 nan 4.420 nan 0.000 0.216 296 P C 1.876 179.189 177.300 0.020 0.000 1.154 296 P CA 1.543 64.652 63.100 0.016 0.000 0.865 296 P CB -0.085 31.630 31.700 0.025 0.000 0.789 297 V N 0.641 120.565 119.914 0.017 0.000 2.261 297 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 297 V C 2.843 178.969 176.094 0.053 0.000 1.047 297 V CA 2.355 64.669 62.300 0.025 0.000 1.015 297 V CB -1.496 30.302 31.823 -0.041 0.000 0.642 297 V HN 0.039 nan 8.190 nan 0.000 0.446 298 V N -1.822 118.112 119.914 0.034 0.000 2.667 298 V HA -0.224 3.895 4.120 -0.000 0.000 0.252 298 V C 2.128 178.223 176.094 0.002 0.000 1.065 298 V CA 1.615 63.939 62.300 0.041 0.000 1.083 298 V CB -0.948 30.825 31.823 -0.082 0.000 0.692 298 V HN 0.541 nan 8.190 nan 0.000 0.468 299 Q N 0.437 120.221 119.800 -0.026 0.000 2.084 299 Q HA -0.034 4.305 4.340 -0.000 0.000 0.202 299 Q C 2.323 178.360 176.000 0.061 0.000 0.978 299 Q CA 2.095 57.889 55.803 -0.015 0.000 0.844 299 Q CB -0.347 28.367 28.738 -0.040 0.000 0.898 299 Q HN 0.609 nan 8.270 nan 0.000 0.426 300 L N 0.090 121.368 121.223 0.091 0.000 2.046 300 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 300 L C 2.352 179.402 176.870 0.299 0.000 1.077 300 L CA 0.592 55.550 54.840 0.197 0.000 0.747 300 L CB -0.419 41.777 42.059 0.228 0.000 0.896 300 L HN 0.270 nan 8.230 nan 0.000 0.432 301 L N -0.706 120.646 121.223 0.216 0.000 2.083 301 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 301 L C 2.552 179.532 176.870 0.183 0.000 1.083 301 L CA 1.769 56.732 54.840 0.205 0.000 0.752 301 L CB -0.416 41.746 42.059 0.172 0.000 0.899 301 L HN 0.095 nan 8.230 nan 0.000 0.433 302 S N -1.678 114.111 115.700 0.149 0.000 2.368 302 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 302 S C 1.826 176.436 174.600 0.016 0.000 1.029 302 S CA 1.269 59.520 58.200 0.085 0.000 0.988 302 S CB -0.636 62.602 63.200 0.062 0.000 0.838 302 S HN 0.624 nan 8.310 nan 0.000 0.462 303 Y N 1.107 121.359 120.300 -0.080 0.000 2.128 303 Y HA -0.235 4.312 4.550 -0.005 0.000 0.284 303 Y C 1.976 177.709 175.900 -0.277 0.000 1.154 303 Y CA 1.520 59.497 58.100 -0.205 0.000 1.149 303 Y CB -0.502 37.779 38.460 -0.299 0.000 0.976 303 Y HN 0.216 nan 8.280 nan 0.000 0.505 304 Y N 0.033 120.333 120.300 0.000 0.000 2.314 304 Y HA -0.115 4.433 4.550 -0.004 0.000 0.293 304 Y C 2.438 178.217 175.900 -0.201 0.000 1.129 304 Y CA 1.665 59.709 58.100 -0.094 0.000 1.201 304 Y CB -0.453 38.024 38.460 0.027 0.000 0.999 304 Y HN 0.047 nan 8.280 nan 0.000 0.541 305 K N 0.749 121.100 120.400 -0.081 0.000 2.057 305 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 305 K C 2.162 178.565 176.600 -0.328 0.000 1.050 305 K CA 1.350 57.475 56.287 -0.271 0.000 0.935 305 K CB -0.659 31.620 32.500 -0.369 0.000 0.715 305 K HN 0.165 nan 8.250 nan 0.000 0.439 306 A N 0.164 122.797 122.820 -0.310 0.000 1.865 306 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 306 A C 2.371 179.761 177.584 -0.323 0.000 1.191 306 A CA 2.106 53.960 52.037 -0.305 0.000 0.623 306 A CB -1.018 17.794 19.000 -0.314 0.000 0.826 306 A HN 0.117 nan 8.150 nan 0.000 0.444 307 V N -0.164 119.486 119.914 -0.440 0.000 2.343 307 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 307 V C 3.023 178.999 176.094 -0.198 0.000 1.051 307 V CA 1.959 64.047 62.300 -0.354 0.000 1.036 307 V CB -1.146 30.387 31.823 -0.483 0.000 0.654 307 V HN 0.638 nan 8.190 nan 0.000 0.451 308 A N -0.226 122.488 122.820 -0.175 0.000 2.019 308 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 308 A C 2.258 179.748 177.584 -0.156 0.000 1.164 308 A CA 1.530 53.482 52.037 -0.143 0.000 0.644 308 A CB -0.424 18.482 19.000 -0.156 0.000 0.805 308 A HN 0.547 nan 8.150 nan 0.000 0.449 309 R N -1.533 118.856 120.500 -0.185 0.000 2.310 309 R HA 0.240 4.580 4.340 -0.000 0.000 0.202 309 R C 1.144 177.374 176.300 -0.116 0.000 0.933 309 R CA 0.549 56.561 56.100 -0.146 0.000 1.054 309 R CB 0.028 30.237 30.300 -0.151 0.000 0.985 309 R HN 0.646 nan 8.270 nan 0.000 0.489 310 G N 0.849 109.574 108.800 -0.125 0.000 2.136 310 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 310 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 310 G C -0.019 174.815 174.900 -0.110 0.000 0.989 310 G CA -0.190 44.847 45.100 -0.104 0.000 0.682 310 G HN 0.140 nan 8.290 nan 0.000 0.522 311 L N -0.294 120.846 121.223 -0.138 0.000 2.400 311 L HA 0.517 4.856 4.340 -0.000 0.000 0.264 311 L C 0.717 177.503 176.870 -0.140 0.000 1.061 311 L CA -0.987 53.776 54.840 -0.129 0.000 0.799 311 L CB 1.340 43.323 42.059 -0.127 0.000 1.240 311 L HN 0.229 nan 8.230 nan 0.000 0.461 312 N N 0.769 119.402 118.700 -0.111 0.000 2.518 312 N HA 0.275 5.015 4.740 -0.000 0.000 0.254 312 N C -2.249 173.219 175.510 -0.070 0.000 0.979 312 N CA -1.540 51.456 53.050 -0.090 0.000 0.930 312 N CB 1.962 40.412 38.487 -0.062 0.000 1.152 312 N HN 0.284 nan 8.380 nan 0.000 0.505 313 P HA 0.060 nan 4.420 nan 0.000 0.231 313 P C 0.227 177.536 177.300 0.014 0.000 1.168 313 P CA 0.512 63.599 63.100 -0.022 0.000 0.779 313 P CB 0.437 32.139 31.700 0.003 0.000 0.844 314 D N -0.562 119.850 120.400 0.021 0.000 2.178 314 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 314 D C 0.471 176.775 176.300 0.007 0.000 0.980 314 D CA 1.236 55.248 54.000 0.021 0.000 0.842 314 D CB -0.319 40.492 40.800 0.019 0.000 0.948 314 D HN 0.189 nan 8.370 nan 0.000 0.472 315 N N 0.638 119.332 118.700 -0.010 0.000 2.726 315 N HA 0.190 4.930 4.740 -0.000 0.000 0.253 315 N C -2.764 172.722 175.510 -0.040 0.000 1.530 315 N CA -0.747 52.292 53.050 -0.018 0.000 0.772 315 N CB 2.199 40.675 38.487 -0.019 0.000 1.220 315 N HN -0.003 nan 8.380 nan 0.000 0.508 316 P HA 0.077 nan 4.420 nan 0.000 0.272 316 P C 0.071 177.306 177.300 -0.109 0.000 1.223 316 P CA -0.297 62.762 63.100 -0.069 0.000 0.784 316 P CB 0.762 32.441 31.700 -0.035 0.000 0.923 317 R N 1.575 121.939 120.500 -0.227 0.000 2.638 317 R HA 0.022 4.361 4.340 -0.000 0.000 0.268 317 R C -0.344 175.777 176.300 -0.299 0.000 1.006 317 R CA 0.025 55.858 56.100 -0.445 0.000 1.088 317 R CB -0.663 29.124 30.300 -0.854 0.000 0.950 317 R HN 0.388 nan 8.270 nan 0.000 0.419 318 F N -1.603 118.339 119.950 -0.012 0.000 2.549 318 F HA -0.307 4.221 4.527 0.002 0.000 0.616 318 F C 0.508 176.294 175.800 -0.022 0.000 0.500 318 F CA 0.335 58.325 58.000 -0.017 0.000 0.948 318 F CB -1.529 37.464 39.000 -0.013 0.000 1.754 318 F HN 0.456 nan 8.300 nan 0.000 0.260 319 L N 2.836 124.148 121.223 0.149 0.000 2.461 319 L HA 0.179 4.518 4.340 -0.000 0.000 0.272 319 L C 0.492 177.388 176.870 0.043 0.000 1.197 319 L CA 0.390 55.280 54.840 0.082 0.000 0.836 319 L CB 0.249 42.340 42.059 0.054 0.000 1.105 319 L HN 0.025 nan 8.230 nan 0.000 0.477 320 D N 2.172 122.583 120.400 0.018 0.000 2.217 320 D HA 0.109 4.748 4.640 -0.000 0.000 0.243 320 D C 0.530 176.830 176.300 -0.001 0.000 1.054 320 D CA -0.475 53.522 54.000 -0.004 0.000 0.838 320 D CB 2.379 43.156 40.800 -0.039 0.000 1.162 320 D HN 0.414 nan 8.370 nan 0.000 0.472 321 K N 0.611 121.012 120.400 0.001 0.000 2.103 321 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 321 K C 0.222 176.828 176.600 0.011 0.000 1.048 321 K CA 0.959 57.252 56.287 0.010 0.000 0.930 321 K CB 0.355 32.859 32.500 0.007 0.000 0.716 321 K HN 0.214 nan 8.250 nan 0.000 0.444 322 V N 1.222 121.133 119.914 -0.005 0.000 2.588 322 V HA 0.227 4.346 4.120 -0.000 0.000 0.304 322 V C -0.804 175.269 176.094 -0.034 0.000 1.042 322 V CA -1.059 61.238 62.300 -0.005 0.000 0.877 322 V CB 1.898 33.718 31.823 -0.006 0.000 0.996 322 V HN -0.221 nan 8.190 nan 0.000 0.425 323 V N 6.288 126.183 119.914 -0.031 0.000 2.385 323 V HA 0.524 4.643 4.120 -0.000 0.000 0.269 323 V C 0.294 176.326 176.094 -0.103 0.000 1.043 323 V CA -0.313 61.936 62.300 -0.085 0.000 0.906 323 V CB 0.705 32.498 31.823 -0.050 0.000 0.995 323 V HN 0.857 nan 8.190 nan 0.000 0.467 324 R N 3.083 123.446 120.500 -0.228 0.000 2.867 324 R HA 0.696 5.036 4.340 -0.000 0.000 0.268 324 R C -1.708 174.361 176.300 -0.384 0.000 1.014 324 R CA -0.763 55.237 56.100 -0.166 0.000 0.946 324 R CB 2.402 32.653 30.300 -0.082 0.000 1.208 324 R HN 0.582 nan 8.270 nan 0.000 0.477 325 W N 0.453 121.769 121.300 0.027 0.000 3.083 325 W HA 0.364 5.024 4.660 0.001 0.000 0.333 325 W C -0.826 175.717 176.519 0.040 0.000 1.217 325 W CA -0.927 56.442 57.345 0.041 0.000 1.170 325 W CB 0.914 30.416 29.460 0.071 0.000 1.437 325 W HN 0.282 nan 8.180 nan 0.000 0.557 326 L N 2.421 123.833 121.223 0.314 0.000 2.628 326 L HA -0.026 4.313 4.340 -0.000 0.000 0.274 326 L C 1.212 178.225 176.870 0.239 0.000 1.209 326 L CA 1.134 56.107 54.840 0.222 0.000 0.930 326 L CB 0.417 42.577 42.059 0.168 0.000 1.183 326 L HN 0.713 nan 8.230 nan 0.000 0.492 327 E N 3.309 123.569 120.200 0.099 0.000 2.086 327 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 327 E C -0.255 176.160 176.600 -0.309 0.000 0.975 327 E CA 0.514 56.836 56.400 -0.129 0.000 0.813 327 E CB 0.202 29.738 29.700 -0.274 0.000 0.768 327 E HN 0.700 nan 8.360 nan 0.000 0.457 328 H N -0.505 118.646 119.070 0.134 0.000 2.587 328 H HA 0.183 4.739 4.556 -0.000 0.000 0.325 328 H C -0.010 175.441 175.328 0.205 0.000 1.012 328 H CA -0.291 55.809 56.048 0.087 0.000 1.213 328 H CB 1.053 30.820 29.762 0.010 0.000 1.431 328 H HN 0.294 nan 8.280 nan 0.000 0.492 329 H N 1.284 120.429 119.070 0.126 0.000 2.495 329 H HA -0.070 4.486 4.556 -0.001 0.000 0.287 329 H C 0.114 175.504 175.328 0.103 0.000 1.033 329 H CA 0.610 56.715 56.048 0.096 0.000 1.307 329 H CB 0.715 30.525 29.762 0.080 0.000 1.401 329 H HN 0.506 nan 8.280 nan 0.000 0.555 330 H N -0.321 118.788 119.070 0.065 0.000 2.689 330 H HA 0.089 4.645 4.556 -0.000 0.000 0.346 330 H C -0.814 174.407 175.328 -0.179 0.000 1.037 330 H CA -0.782 55.218 56.048 -0.080 0.000 1.234 330 H CB 0.691 30.337 29.762 -0.194 0.000 1.572 330 H HN 0.138 nan 8.280 nan 0.000 0.524 331 H N 5.758 124.610 119.070 -0.363 0.000 3.232 331 H HA 0.057 4.613 4.556 -0.001 0.000 0.254 331 H C -0.368 174.938 175.328 -0.037 0.000 1.213 331 H CA 0.055 56.001 56.048 -0.170 0.000 1.503 331 H CB -0.255 29.436 29.762 -0.118 0.000 1.563 331 H HN 0.668 nan 8.280 nan 0.000 0.490 332 H N 4.911 124.108 119.070 0.212 0.000 2.764 332 H HA 0.130 4.686 4.556 -0.000 0.000 0.341 332 H C 0.492 175.995 175.328 0.291 0.000 1.072 332 H CA 0.332 56.540 56.048 0.267 0.000 1.444 332 H CB 0.564 30.381 29.762 0.092 0.000 1.458 332 H HN 0.842 nan 8.280 nan 0.000 0.572 333 H N 0.000 119.256 119.070 0.310 0.000 2.539 333 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 333 H CA 0.000 56.170 56.048 0.203 0.000 1.023 333 H CB 0.000 29.878 29.762 0.192 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496