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 2pbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRSEQEXXDI FLDFALNDER IRLVTLEXXX XXXXXXXXXF QDYDISYFVT DATA SEQUENCE DVESFKENDQ WLEIFGKRIX XQKPEDXELF PPELGNWFSY IILFEDGNKL DATA SEQUENCE DLTLIPIREA EDYFANXXXX XKVLLDKDSF INYKVXXNDR QYWIKRPTAR DATA SEQUENCE EFDDCCNEFW XVSTYVVKGL ARNEILFAID HLNEIVRPNL LRXXAWHIAS DATA SEQUENCE QKGYSFSXGK NYKFXKRYLS NKEWEELXST YSVNGYQEXW KSLFTCYALF DATA SEQUENCE RKYSKAVSEG LAYKYPDYDE GITKYTEGIY CS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.865 176.870 -0.008 0.000 1.165 1 L CA 0.000 54.840 54.840 0.001 0.000 0.813 1 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 2 R N 2.090 122.567 120.500 -0.038 0.000 2.204 2 R HA -0.116 4.223 4.340 -0.001 0.000 0.319 2 R C 0.095 176.372 176.300 -0.039 0.000 1.127 2 R CA 0.784 56.840 56.100 -0.073 0.000 1.046 2 R CB -0.909 29.306 30.300 -0.141 0.000 2.920 2 R HN 0.618 nan 8.270 nan 0.000 0.506 3 S N 1.503 117.182 115.700 -0.035 0.000 2.587 3 S HA 0.023 4.492 4.470 -0.001 0.000 0.260 3 S C 1.447 176.057 174.600 0.017 0.000 1.353 3 S CA -0.058 58.143 58.200 0.001 0.000 0.995 3 S CB 1.013 64.207 63.200 -0.010 0.000 0.912 3 S HN 0.622 nan 8.310 nan 0.000 0.568 4 E N 0.248 120.505 120.200 0.094 0.000 2.265 4 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 4 E C 1.654 178.288 176.600 0.057 0.000 0.996 4 E CA 1.193 57.706 56.400 0.189 0.000 0.832 4 E CB -0.406 29.425 29.700 0.219 0.000 0.756 4 E HN 0.727 nan 8.360 nan 0.000 0.491 5 Q N 1.548 121.351 119.800 0.005 0.000 1.994 5 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 5 Q C 0.580 176.539 176.000 -0.067 0.000 0.976 5 Q CA 1.114 56.907 55.803 -0.017 0.000 0.828 5 Q CB -0.063 28.659 28.738 -0.027 0.000 0.894 5 Q HN 0.372 nan 8.270 nan 0.000 0.432 10 I N 1.629 122.079 120.570 -0.200 0.000 2.118 10 I HA -0.278 3.891 4.170 -0.001 0.000 0.241 10 I C 2.308 178.562 176.117 0.228 0.000 1.070 10 I CA 1.483 62.741 61.300 -0.071 0.000 1.327 10 I CB -0.329 37.536 38.000 -0.225 0.000 1.034 10 I HN -0.051 nan 8.210 nan 0.000 0.405 11 F N -0.097 119.939 119.950 0.143 0.000 2.134 11 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 11 F C 2.308 178.293 175.800 0.309 0.000 1.097 11 F CA 0.920 59.086 58.000 0.276 0.000 1.264 11 F CB -1.165 37.867 39.000 0.052 0.000 1.001 11 F HN 0.031 nan 8.300 nan 0.000 0.479 12 L N 0.427 121.811 121.223 0.267 0.000 2.056 12 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 12 L C 1.881 178.765 176.870 0.023 0.000 1.078 12 L CA 2.186 57.062 54.840 0.060 0.000 0.749 12 L CB -1.044 40.886 42.059 -0.215 0.000 0.901 12 L HN 0.132 nan 8.230 nan 0.000 0.433 13 D N -0.951 119.466 120.400 0.029 0.000 2.144 13 D HA -0.278 4.361 4.640 -0.001 0.000 0.199 13 D C 2.047 178.394 176.300 0.079 0.000 0.984 13 D CA 1.073 55.068 54.000 -0.008 0.000 0.834 13 D CB -0.112 40.684 40.800 -0.007 0.000 0.955 13 D HN 0.306 nan 8.370 nan 0.000 0.465 14 F N 1.124 121.126 119.950 0.088 0.000 2.075 14 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 14 F C 2.156 177.936 175.800 -0.034 0.000 1.113 14 F CA 1.789 59.848 58.000 0.098 0.000 1.218 14 F CB -0.856 38.350 39.000 0.344 0.000 0.984 14 F HN 0.010 nan 8.300 nan 0.000 0.472 15 A N 0.787 123.527 122.820 -0.134 0.000 1.892 15 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 15 A C 2.376 179.771 177.584 -0.315 0.000 1.188 15 A CA 1.991 53.789 52.037 -0.398 0.000 0.631 15 A CB -1.370 17.507 19.000 -0.206 0.000 0.822 15 A HN 0.526 nan 8.150 nan 0.000 0.447 16 L N -0.249 120.861 121.223 -0.189 0.000 2.043 16 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 16 L C 1.946 178.731 176.870 -0.142 0.000 1.075 16 L CA 1.575 56.329 54.840 -0.143 0.000 0.752 16 L CB -0.534 41.447 42.059 -0.129 0.000 0.891 16 L HN 0.451 nan 8.230 nan 0.000 0.432 17 N N -1.344 117.238 118.700 -0.196 0.000 2.424 17 N HA -0.046 4.694 4.740 -0.001 0.000 0.178 17 N C 0.327 175.686 175.510 -0.252 0.000 1.060 17 N CA 0.443 53.385 53.050 -0.181 0.000 0.901 17 N CB -0.024 38.373 38.487 -0.150 0.000 0.979 17 N HN 0.242 nan 8.380 nan 0.000 0.451 18 D N 1.278 121.435 120.400 -0.405 0.000 2.313 18 D HA 0.081 4.720 4.640 -0.001 0.000 0.239 18 D C 0.534 176.677 176.300 -0.261 0.000 1.142 18 D CA -0.057 53.696 54.000 -0.411 0.000 0.847 18 D CB 1.300 41.684 40.800 -0.693 0.000 1.082 18 D HN 0.082 nan 8.370 nan 0.000 0.480 19 E N 2.252 122.342 120.200 -0.183 0.000 2.265 19 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 19 E C 1.327 177.867 176.600 -0.100 0.000 0.996 19 E CA 0.772 57.100 56.400 -0.119 0.000 0.832 19 E CB 0.397 30.042 29.700 -0.092 0.000 0.756 19 E HN 0.348 nan 8.360 nan 0.000 0.491 20 R N 0.238 120.677 120.500 -0.100 0.000 2.161 20 R HA 0.109 4.448 4.340 -0.001 0.000 0.213 20 R C 0.753 177.062 176.300 0.014 0.000 1.055 20 R CA 0.383 56.474 56.100 -0.015 0.000 0.996 20 R CB 0.104 30.424 30.300 0.033 0.000 0.901 20 R HN 0.059 nan 8.270 nan 0.000 0.456 21 I N 1.854 122.378 120.570 -0.075 0.000 2.379 21 I HA 0.082 4.252 4.170 -0.001 0.000 0.290 21 I C 0.982 177.022 176.117 -0.128 0.000 1.063 21 I CA -0.055 61.158 61.300 -0.145 0.000 1.351 21 I CB 1.024 38.800 38.000 -0.373 0.000 1.410 21 I HN 0.077 nan 8.210 nan 0.000 0.505 22 R N 4.737 125.207 120.500 -0.050 0.000 2.221 22 R HA 0.381 4.720 4.340 -0.001 0.000 0.195 22 R C -0.098 176.196 176.300 -0.009 0.000 0.956 22 R CA 0.288 56.359 56.100 -0.048 0.000 1.064 22 R CB 0.659 30.958 30.300 -0.001 0.000 1.049 22 R HN 0.422 nan 8.270 nan 0.000 0.534 23 L N 0.936 122.206 121.223 0.078 0.000 2.409 23 L HA 0.530 4.869 4.340 -0.001 0.000 0.262 23 L C -1.445 175.588 176.870 0.272 0.000 0.992 23 L CA -0.799 54.117 54.840 0.127 0.000 0.817 23 L CB 2.556 44.590 42.059 -0.041 0.000 1.350 23 L HN -0.273 nan 8.230 nan 0.000 0.411 24 V N 2.611 122.683 119.914 0.264 0.000 2.638 24 V HA 0.688 4.807 4.120 -0.001 0.000 0.306 24 V C -0.275 175.976 176.094 0.261 0.000 1.052 24 V CA -0.389 62.103 62.300 0.321 0.000 0.885 24 V CB 2.342 34.354 31.823 0.315 0.000 0.999 24 V HN 0.921 nan 8.190 nan 0.000 0.424 25 T N 5.041 119.733 114.554 0.230 0.000 2.906 25 T HA 0.740 5.089 4.350 -0.001 0.000 0.295 25 T C -0.988 173.797 174.700 0.140 0.000 1.061 25 T CA -0.467 61.753 62.100 0.200 0.000 1.000 25 T CB 2.118 71.140 68.868 0.257 0.000 1.103 25 T HN 0.553 nan 8.240 nan 0.000 0.486 26 L N 1.672 122.990 121.223 0.159 0.000 2.362 26 L HA 0.656 4.995 4.340 -0.001 0.000 0.271 26 L C -0.172 176.780 176.870 0.136 0.000 1.002 26 L CA -0.151 54.773 54.840 0.142 0.000 0.818 26 L CB 1.059 43.230 42.059 0.187 0.000 1.298 26 L HN 0.867 nan 8.230 nan 0.000 0.420 41 Q N 0.526 120.329 119.800 0.005 0.000 2.425 41 Q HA 0.058 4.397 4.340 -0.001 0.000 0.204 41 Q C -0.531 175.199 176.000 -0.450 0.000 0.933 41 Q CA 0.691 56.385 55.803 -0.182 0.000 0.939 41 Q CB -0.302 28.362 28.738 -0.123 0.000 1.044 41 Q HN 0.611 nan 8.270 nan 0.000 0.513 42 D N 1.877 122.159 120.400 -0.197 0.000 2.548 42 D HA -0.080 4.560 4.640 -0.001 0.000 0.231 42 D C -0.727 175.357 176.300 -0.360 0.000 1.142 42 D CA 0.744 54.633 54.000 -0.186 0.000 0.866 42 D CB 0.169 40.954 40.800 -0.025 0.000 1.190 42 D HN 0.151 nan 8.370 nan 0.000 0.469 43 Y N 0.483 120.857 120.300 0.124 0.000 2.328 43 Y HA 0.207 4.757 4.550 -0.001 0.000 0.337 43 Y C 0.694 176.589 175.900 -0.009 0.000 1.008 43 Y CA -0.503 57.666 58.100 0.115 0.000 1.129 43 Y CB 1.216 39.843 38.460 0.278 0.000 1.185 43 Y HN 0.106 nan 8.280 nan 0.000 0.476 44 D N 4.810 125.278 120.400 0.113 0.000 2.472 44 D HA 0.328 4.967 4.640 -0.001 0.000 0.234 44 D C -0.777 175.498 176.300 -0.042 0.000 1.088 44 D CA 0.011 54.013 54.000 0.003 0.000 0.882 44 D CB 0.966 41.775 40.800 0.015 0.000 1.037 44 D HN 0.305 nan 8.370 nan 0.000 0.520 45 I N 1.017 121.465 120.570 -0.202 0.000 2.603 45 I HA 0.349 4.518 4.170 -0.001 0.000 0.300 45 I C 0.294 176.183 176.117 -0.381 0.000 1.017 45 I CA -0.706 60.399 61.300 -0.324 0.000 1.098 45 I CB 1.856 39.455 38.000 -0.668 0.000 1.279 45 I HN 0.041 nan 8.210 nan 0.000 0.437 46 S N 4.620 120.123 115.700 -0.329 0.000 2.614 46 S HA 0.587 5.056 4.470 -0.001 0.000 0.288 46 S C -1.277 173.167 174.600 -0.262 0.000 1.137 46 S CA -0.468 57.504 58.200 -0.379 0.000 0.992 46 S CB 1.204 64.195 63.200 -0.349 0.000 1.026 46 S HN 0.276 nan 8.310 nan 0.000 0.486 47 Y N 1.806 121.905 120.300 -0.335 0.000 2.331 47 Y HA 0.491 5.041 4.550 -0.001 0.000 0.338 47 Y C -0.424 175.220 175.900 -0.426 0.000 0.976 47 Y CA -1.666 56.290 58.100 -0.240 0.000 1.137 47 Y CB 0.392 38.727 38.460 -0.208 0.000 1.172 47 Y HN 0.552 nan 8.280 nan 0.000 0.478 48 F N 3.789 123.674 119.950 -0.107 0.000 2.404 48 F HA 0.482 5.009 4.527 -0.001 0.000 0.358 48 F C 0.473 176.193 175.800 -0.132 0.000 1.120 48 F CA -0.688 57.187 58.000 -0.210 0.000 1.144 48 F CB 0.730 39.577 39.000 -0.256 0.000 1.133 48 F HN 0.268 nan 8.300 nan 0.000 0.495 49 V N 0.075 119.971 119.914 -0.029 0.000 3.103 49 V HA 0.554 4.673 4.120 -0.001 0.000 0.318 49 V C 0.566 176.694 176.094 0.056 0.000 1.114 49 V CA -0.132 62.185 62.300 0.030 0.000 1.020 49 V CB 1.394 33.257 31.823 0.066 0.000 1.085 49 V HN 0.755 nan 8.190 nan 0.000 0.446 50 T N -2.174 112.423 114.554 0.073 0.000 2.814 50 T HA 0.057 4.406 4.350 -0.001 0.000 0.254 50 T C 0.569 175.299 174.700 0.050 0.000 1.037 50 T CA 1.371 63.498 62.100 0.046 0.000 1.143 50 T CB -0.244 68.635 68.868 0.019 0.000 0.866 50 T HN 0.775 nan 8.240 nan 0.000 0.431 51 D N 1.345 121.785 120.400 0.067 0.000 2.464 51 D HA 0.310 4.949 4.640 -0.001 0.000 0.243 51 D C 0.946 177.327 176.300 0.136 0.000 1.104 51 D CA -0.434 53.593 54.000 0.046 0.000 0.883 51 D CB 1.603 42.378 40.800 -0.042 0.000 1.050 51 D HN 0.044 nan 8.370 nan 0.000 0.524 52 V N 4.454 124.443 119.914 0.126 0.000 2.343 52 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 52 V C 1.755 177.919 176.094 0.117 0.000 1.051 52 V CA 1.678 64.076 62.300 0.164 0.000 1.036 52 V CB -0.050 31.825 31.823 0.087 0.000 0.654 52 V HN 0.447 nan 8.190 nan 0.000 0.451 53 E N 0.005 120.217 120.200 0.019 0.000 2.209 53 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 53 E C 2.385 178.953 176.600 -0.054 0.000 0.993 53 E CA 1.448 57.823 56.400 -0.043 0.000 0.819 53 E CB -0.623 29.052 29.700 -0.041 0.000 0.745 53 E HN 0.651 nan 8.360 nan 0.000 0.477 54 S N -0.204 115.442 115.700 -0.090 0.000 2.359 54 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 54 S C 1.725 176.132 174.600 -0.322 0.000 1.035 54 S CA 0.970 59.023 58.200 -0.245 0.000 1.018 54 S CB -0.229 62.727 63.200 -0.407 0.000 0.876 54 S HN 0.186 nan 8.310 nan 0.000 0.448 55 F N 1.563 121.406 119.950 -0.178 0.000 2.234 55 F HA 0.116 4.642 4.527 -0.001 0.000 0.299 55 F C 2.308 178.154 175.800 0.076 0.000 1.087 55 F CA 0.852 58.700 58.000 -0.253 0.000 1.340 55 F CB -0.154 38.672 39.000 -0.289 0.000 1.031 55 F HN 0.114 nan 8.300 nan 0.000 0.500 56 K N 0.156 120.648 120.400 0.154 0.000 2.504 56 K HA -0.133 4.186 4.320 -0.001 0.000 0.195 56 K C 1.642 178.297 176.600 0.091 0.000 1.036 56 K CA 0.565 56.883 56.287 0.051 0.000 0.984 56 K CB -0.169 32.163 32.500 -0.280 0.000 0.788 56 K HN 0.270 nan 8.250 nan 0.000 0.488 57 E N 1.422 121.667 120.200 0.075 0.000 2.086 57 E HA -0.182 4.168 4.350 -0.001 0.000 0.200 57 E C 0.646 177.322 176.600 0.127 0.000 1.012 57 E CA 1.547 57.986 56.400 0.066 0.000 0.812 57 E CB 0.170 29.887 29.700 0.028 0.000 0.743 57 E HN 0.411 nan 8.360 nan 0.000 0.453 58 N N -2.224 116.612 118.700 0.225 0.000 3.339 58 N HA 0.039 4.779 4.740 -0.001 0.000 0.275 58 N C -1.173 174.538 175.510 0.335 0.000 1.514 58 N CA -0.440 52.749 53.050 0.232 0.000 0.879 58 N CB 0.410 38.987 38.487 0.151 0.000 1.557 58 N HN -0.246 nan 8.380 nan 0.000 0.524 59 D N -0.116 120.387 120.400 0.172 0.000 2.388 59 D HA 0.089 4.728 4.640 -0.001 0.000 0.221 59 D C 0.966 177.139 176.300 -0.211 0.000 1.133 59 D CA 0.075 54.059 54.000 -0.028 0.000 0.831 59 D CB 0.484 41.276 40.800 -0.013 0.000 0.962 59 D HN 0.328 nan 8.370 nan 0.000 0.502 60 Q N 0.220 120.003 119.800 -0.028 0.000 2.079 60 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 60 Q C 2.068 178.015 176.000 -0.088 0.000 0.974 60 Q CA 0.807 56.590 55.803 -0.034 0.000 0.840 60 Q CB -0.330 28.446 28.738 0.063 0.000 0.898 60 Q HN 0.638 nan 8.270 nan 0.000 0.430 61 W N 0.367 121.662 121.300 -0.008 0.000 2.424 61 W HA -0.126 4.533 4.660 -0.001 0.000 0.264 61 W C 1.115 177.507 176.519 -0.211 0.000 1.229 61 W CA 0.406 57.729 57.345 -0.036 0.000 1.208 61 W CB -1.046 28.472 29.460 0.097 0.000 1.127 61 W HN 0.052 nan 8.180 nan 0.000 0.588 62 L N 0.774 121.364 121.223 -1.055 0.000 2.291 62 L HA -0.105 4.234 4.340 -0.001 0.000 0.214 62 L C 2.567 179.163 176.870 -0.457 0.000 1.120 62 L CA 1.266 55.529 54.840 -0.961 0.000 0.799 62 L CB -0.676 40.798 42.059 -0.974 0.000 0.925 62 L HN -0.127 nan 8.230 nan 0.000 0.446 63 E N 0.612 120.618 120.200 -0.325 0.000 2.267 63 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 63 E C 2.020 178.519 176.600 -0.168 0.000 0.998 63 E CA 0.798 57.100 56.400 -0.164 0.000 0.830 63 E CB -0.221 29.413 29.700 -0.110 0.000 0.751 63 E HN 0.451 nan 8.360 nan 0.000 0.491 64 I N -0.478 119.892 120.570 -0.335 0.000 2.454 64 I HA -0.236 3.934 4.170 -0.001 0.000 0.254 64 I C 0.758 176.693 176.117 -0.302 0.000 1.156 64 I CA 0.814 61.904 61.300 -0.351 0.000 1.433 64 I CB 0.022 37.740 38.000 -0.471 0.000 1.082 64 I HN 0.068 nan 8.210 nan 0.000 0.432 65 F N 1.583 121.503 119.950 -0.050 0.000 2.780 65 F HA 0.329 4.856 4.527 -0.001 0.000 0.299 65 F C 1.282 177.048 175.800 -0.057 0.000 1.146 65 F CA 0.608 58.592 58.000 -0.028 0.000 1.428 65 F CB -0.804 38.299 39.000 0.170 0.000 1.115 65 F HN 0.153 nan 8.300 nan 0.000 0.583 66 G N -0.007 108.894 108.800 0.169 0.000 2.497 66 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.686 66 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.686 66 G C -1.095 173.949 174.900 0.240 0.000 1.288 66 G CA -1.496 43.686 45.100 0.138 0.000 0.899 66 G HN -0.055 nan 8.290 nan 0.000 0.608 67 K N 0.702 121.197 120.400 0.159 0.000 2.412 67 K HA 0.464 4.783 4.320 -0.001 0.000 0.281 67 K C 1.116 177.837 176.600 0.202 0.000 1.027 67 K CA 0.158 56.526 56.287 0.134 0.000 0.989 67 K CB 0.332 32.878 32.500 0.077 0.000 0.935 67 K HN 0.742 nan 8.250 nan 0.000 0.475 68 R N 2.469 123.029 120.500 0.099 0.000 2.854 68 R HA 0.565 4.904 4.340 -0.001 0.000 0.271 68 R C -0.083 176.211 176.300 -0.009 0.000 0.996 68 R CA -0.921 55.188 56.100 0.015 0.000 0.961 68 R CB 0.913 31.114 30.300 -0.165 0.000 1.182 68 R HN 0.321 nan 8.270 nan 0.000 0.479 73 K N 4.811 125.135 120.400 -0.126 0.000 2.478 73 K HA 0.287 4.606 4.320 -0.001 0.000 0.236 73 K C -2.172 174.239 176.600 -0.316 0.000 1.021 73 K CA -1.780 54.314 56.287 -0.322 0.000 1.010 73 K CB 1.552 33.897 32.500 -0.258 0.000 1.331 73 K HN 0.340 nan 8.250 nan 0.000 0.470 74 P HA -0.180 nan 4.420 nan 0.000 0.218 74 P C 0.078 177.253 177.300 -0.209 0.000 1.146 74 P CA 1.229 64.191 63.100 -0.230 0.000 0.813 74 P CB 0.339 31.900 31.700 -0.231 0.000 0.778 75 E N -1.450 118.529 120.200 -0.369 0.000 2.465 75 E HA 0.145 4.494 4.350 -0.001 0.000 0.195 75 E C -0.025 176.564 176.600 -0.018 0.000 1.028 75 E CA 0.081 56.364 56.400 -0.195 0.000 0.899 75 E CB -0.084 29.508 29.700 -0.179 0.000 1.032 75 E HN 0.255 nan 8.360 nan 0.000 0.468 79 L N 0.880 121.992 121.223 -0.184 0.000 2.093 79 L HA 0.259 4.598 4.340 -0.001 0.000 0.208 79 L C -0.097 176.445 176.870 -0.546 0.000 1.085 79 L CA 1.517 56.103 54.840 -0.424 0.000 0.755 79 L CB 0.087 41.757 42.059 -0.648 0.000 0.904 79 L HN 0.088 nan 8.230 nan 0.000 0.435 80 F N 1.627 121.562 119.950 -0.025 0.000 2.402 80 F HA 0.444 4.970 4.527 -0.001 0.000 0.355 80 F C -1.760 174.021 175.800 -0.032 0.000 1.123 80 F CA -3.033 54.948 58.000 -0.032 0.000 1.021 80 F CB 0.036 39.011 39.000 -0.043 0.000 1.160 80 F HN -0.036 nan 8.300 nan 0.000 0.451 81 P HA 0.136 nan 4.420 nan 0.000 0.267 81 P C -2.766 174.567 177.300 0.055 0.000 1.200 81 P CA -0.996 62.142 63.100 0.062 0.000 0.772 81 P CB 0.312 32.035 31.700 0.038 0.000 0.855 82 P HA 0.252 nan 4.420 nan 0.000 0.285 82 P C -0.437 176.855 177.300 -0.013 0.000 1.259 82 P CA 0.029 63.136 63.100 0.011 0.000 0.794 82 P CB 0.510 32.232 31.700 0.036 0.000 0.940 83 E N 2.262 122.434 120.200 -0.046 0.000 3.844 83 E HA 0.219 4.569 4.350 -0.001 0.000 0.260 83 E C -0.926 175.596 176.600 -0.130 0.000 1.163 83 E CA -0.412 55.943 56.400 -0.075 0.000 1.261 83 E CB -0.168 29.496 29.700 -0.059 0.000 1.261 83 E HN 0.149 nan 8.360 nan 0.000 0.399 84 L N 1.029 122.157 121.223 -0.159 0.000 3.193 84 L HA 0.403 4.742 4.340 -0.001 0.000 0.305 84 L C 0.743 177.340 176.870 -0.455 0.000 1.299 84 L CA 0.859 55.533 54.840 -0.277 0.000 0.904 84 L CB 0.517 42.485 42.059 -0.152 0.000 1.331 84 L HN 0.587 nan 8.230 nan 0.000 0.588 85 G N 1.062 109.633 108.800 -0.382 0.000 2.622 85 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.307 85 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.307 85 G C 0.802 175.607 174.900 -0.158 0.000 1.226 85 G CA 0.555 45.420 45.100 -0.391 0.000 0.997 85 G HN 0.407 nan 8.290 nan 0.000 0.551 86 N N 1.114 119.786 118.700 -0.047 0.000 2.235 86 N HA 0.138 4.877 4.740 -0.001 0.000 0.209 86 N C 0.469 176.315 175.510 0.560 0.000 1.122 86 N CA 0.111 53.324 53.050 0.270 0.000 0.845 86 N CB 0.112 38.783 38.487 0.307 0.000 1.004 86 N HN 0.541 nan 8.380 nan 0.000 0.499 87 W N -0.157 121.162 121.300 0.031 0.000 2.089 87 W HA 0.346 5.005 4.660 -0.001 0.000 0.362 87 W C -0.234 176.357 176.519 0.119 0.000 1.362 87 W CA -0.772 56.585 57.345 0.019 0.000 1.460 87 W CB 0.577 30.012 29.460 -0.041 0.000 1.204 87 W HN -0.165 nan 8.180 nan 0.000 0.657 88 F N 1.228 121.263 119.950 0.142 0.000 2.651 88 F HA 0.261 4.788 4.527 -0.001 0.000 0.329 88 F C -0.303 175.411 175.800 -0.144 0.000 1.186 88 F CA -0.704 57.276 58.000 -0.032 0.000 1.046 88 F CB 0.895 39.877 39.000 -0.031 0.000 1.296 88 F HN 0.202 nan 8.300 nan 0.000 0.497 89 S N 3.264 118.622 115.700 -0.570 0.000 2.709 89 S HA 0.855 5.324 4.470 -0.001 0.000 0.302 89 S C -1.751 172.402 174.600 -0.744 0.000 1.127 89 S CA -0.694 57.254 58.200 -0.420 0.000 0.905 89 S CB 2.394 65.469 63.200 -0.208 0.000 1.151 89 S HN 0.499 nan 8.310 nan 0.000 0.510 90 Y N -0.801 119.406 120.300 -0.154 0.000 2.470 90 Y HA 0.658 5.207 4.550 -0.001 0.000 0.341 90 Y C -1.073 174.725 175.900 -0.169 0.000 1.021 90 Y CA -0.960 57.052 58.100 -0.147 0.000 1.025 90 Y CB 1.578 39.986 38.460 -0.087 0.000 1.266 90 Y HN 0.523 nan 8.280 nan 0.000 0.448 91 I N 4.505 125.059 120.570 -0.027 0.000 2.382 91 I HA 0.424 4.593 4.170 -0.001 0.000 0.286 91 I C -0.733 175.311 176.117 -0.121 0.000 1.002 91 I CA -0.511 60.739 61.300 -0.083 0.000 1.135 91 I CB 1.012 38.953 38.000 -0.099 0.000 1.288 91 I HN 0.418 nan 8.210 nan 0.000 0.448 92 I N 6.388 126.835 120.570 -0.205 0.000 2.474 92 I HA 0.420 4.589 4.170 -0.001 0.000 0.294 92 I C -0.943 174.923 176.117 -0.418 0.000 1.005 92 I CA -1.010 60.052 61.300 -0.397 0.000 1.113 92 I CB 2.077 39.641 38.000 -0.726 0.000 1.289 92 I HN 0.276 nan 8.210 nan 0.000 0.436 93 L N 6.885 127.891 121.223 -0.362 0.000 2.295 93 L HA 0.525 4.864 4.340 -0.001 0.000 0.281 93 L C -0.937 175.795 176.870 -0.230 0.000 1.018 93 L CA 0.021 54.742 54.840 -0.198 0.000 0.841 93 L CB 0.273 42.280 42.059 -0.085 0.000 1.218 93 L HN 0.223 nan 8.230 nan 0.000 0.424 94 F N 2.525 122.503 119.950 0.047 0.000 2.410 94 F HA 0.204 4.730 4.527 -0.001 0.000 0.334 94 F C 1.719 177.539 175.800 0.034 0.000 1.134 94 F CA 0.115 58.141 58.000 0.043 0.000 1.227 94 F CB 0.599 39.634 39.000 0.059 0.000 1.194 94 F HN 0.596 nan 8.300 nan 0.000 0.571 95 E N 0.677 121.025 120.200 0.247 0.000 2.110 95 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 95 E C 1.663 178.336 176.600 0.122 0.000 0.988 95 E CA 1.416 57.898 56.400 0.138 0.000 0.804 95 E CB -0.132 29.631 29.700 0.105 0.000 0.745 95 E HN 0.688 nan 8.360 nan 0.000 0.458 96 D N -1.010 119.473 120.400 0.138 0.000 2.378 96 D HA -0.097 4.542 4.640 -0.001 0.000 0.222 96 D C 1.330 177.689 176.300 0.100 0.000 0.980 96 D CA 1.171 55.222 54.000 0.085 0.000 0.907 96 D CB 0.397 41.221 40.800 0.039 0.000 0.899 96 D HN 0.317 nan 8.370 nan 0.000 0.527 97 G N -0.007 108.881 108.800 0.147 0.000 2.238 97 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 97 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 97 G C 0.193 175.206 174.900 0.188 0.000 0.996 97 G CA -0.185 44.995 45.100 0.133 0.000 0.632 97 G HN 0.359 nan 8.290 nan 0.000 0.503 98 N N 0.933 119.797 118.700 0.274 0.000 2.482 98 N HA 0.417 5.156 4.740 -0.001 0.000 0.260 98 N C -0.378 175.431 175.510 0.499 0.000 1.236 98 N CA 0.297 53.577 53.050 0.382 0.000 0.938 98 N CB 1.055 39.777 38.487 0.391 0.000 1.128 98 N HN 0.173 nan 8.380 nan 0.000 0.448 99 K N 1.898 122.543 120.400 0.409 0.000 2.345 99 K HA 0.418 4.737 4.320 -0.001 0.000 0.255 99 K C -1.219 175.598 176.600 0.361 0.000 0.934 99 K CA -0.673 55.780 56.287 0.277 0.000 0.801 99 K CB 1.474 34.052 32.500 0.130 0.000 1.137 99 K HN 0.400 nan 8.250 nan 0.000 0.424 100 L N 2.137 123.511 121.223 0.252 0.000 2.341 100 L HA 0.557 4.897 4.340 -0.001 0.000 0.267 100 L C -1.177 175.687 176.870 -0.011 0.000 1.009 100 L CA -0.191 54.771 54.840 0.203 0.000 0.819 100 L CB 1.985 44.198 42.059 0.256 0.000 1.323 100 L HN 0.502 nan 8.230 nan 0.000 0.425 101 D N 3.703 124.064 120.400 -0.066 0.000 2.421 101 D HA 0.316 4.955 4.640 -0.001 0.000 0.254 101 D C -1.665 174.528 176.300 -0.177 0.000 1.238 101 D CA -0.149 53.791 54.000 -0.100 0.000 0.919 101 D CB 1.745 42.501 40.800 -0.073 0.000 1.152 101 D HN 0.454 nan 8.370 nan 0.000 0.552 102 L N 2.686 123.802 121.223 -0.179 0.000 2.296 102 L HA 0.479 4.818 4.340 -0.001 0.000 0.286 102 L C -0.560 176.242 176.870 -0.114 0.000 1.023 102 L CA 0.045 54.734 54.840 -0.250 0.000 0.812 102 L CB 1.800 43.681 42.059 -0.296 0.000 1.223 102 L HN 0.097 nan 8.230 nan 0.000 0.421 103 T N 5.993 120.419 114.554 -0.215 0.000 2.823 103 T HA 0.553 4.902 4.350 -0.001 0.000 0.279 103 T C -0.383 174.145 174.700 -0.287 0.000 0.998 103 T CA -0.372 61.610 62.100 -0.196 0.000 0.994 103 T CB 1.181 69.911 68.868 -0.229 0.000 0.960 103 T HN 0.415 nan 8.240 nan 0.000 0.448 104 L N 4.115 125.219 121.223 -0.198 0.000 2.301 104 L HA 0.525 4.864 4.340 -0.001 0.000 0.278 104 L C -0.471 176.138 176.870 -0.435 0.000 1.022 104 L CA -0.590 54.095 54.840 -0.259 0.000 0.854 104 L CB 0.450 42.471 42.059 -0.064 0.000 1.226 104 L HN 0.483 nan 8.230 nan 0.000 0.429 105 I N 4.249 124.310 120.570 -0.849 0.000 2.392 105 I HA 0.362 4.532 4.170 -0.001 0.000 0.295 105 I C -2.163 173.565 176.117 -0.649 0.000 0.985 105 I CA -2.225 58.365 61.300 -1.184 0.000 1.221 105 I CB 1.730 38.504 38.000 -2.044 0.000 1.366 105 I HN 0.238 nan 8.210 nan 0.000 0.467 106 P HA 0.029 nan 4.420 nan 0.000 0.267 106 P C 0.699 177.991 177.300 -0.014 0.000 1.205 106 P CA -0.102 62.950 63.100 -0.081 0.000 0.765 106 P CB 0.722 32.454 31.700 0.052 0.000 0.828 107 I N 4.294 124.894 120.570 0.050 0.000 2.335 107 I HA -0.241 3.929 4.170 -0.001 0.000 0.251 107 I C 2.022 178.176 176.117 0.061 0.000 1.129 107 I CA 1.719 63.083 61.300 0.106 0.000 1.402 107 I CB -0.363 37.678 38.000 0.068 0.000 1.069 107 I HN 0.203 nan 8.210 nan 0.000 0.424 108 R N 1.467 122.002 120.500 0.058 0.000 2.241 108 R HA -0.109 4.231 4.340 -0.001 0.000 0.224 108 R C 1.461 177.801 176.300 0.068 0.000 1.101 108 R CA 1.555 57.689 56.100 0.057 0.000 0.995 108 R CB -0.611 29.729 30.300 0.066 0.000 0.870 108 R HN 0.571 nan 8.270 nan 0.000 0.463 109 E N -0.935 119.320 120.200 0.091 0.000 2.451 109 E HA 0.174 4.524 4.350 -0.001 0.000 0.194 109 E C 1.093 177.740 176.600 0.078 0.000 1.027 109 E CA 0.311 56.795 56.400 0.140 0.000 0.914 109 E CB 0.575 30.439 29.700 0.273 0.000 1.054 109 E HN 0.376 nan 8.360 nan 0.000 0.461 110 A N 1.636 124.379 122.820 -0.128 0.000 1.855 110 A HA -0.234 4.085 4.320 -0.001 0.000 0.215 110 A C 1.916 179.134 177.584 -0.610 0.000 1.191 110 A CA 1.379 53.008 52.037 -0.680 0.000 0.613 110 A CB -0.196 18.243 19.000 -0.935 0.000 0.829 110 A HN 0.085 nan 8.150 nan 0.000 0.442 111 E N 1.052 121.129 120.200 -0.204 0.000 2.049 111 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 111 E C 1.616 178.273 176.600 0.095 0.000 1.007 111 E CA 1.625 58.049 56.400 0.039 0.000 0.809 111 E CB -0.426 29.327 29.700 0.089 0.000 0.749 111 E HN 0.593 nan 8.360 nan 0.000 0.450 112 D N -0.325 120.134 120.400 0.099 0.000 2.106 112 D HA -0.204 4.436 4.640 -0.001 0.000 0.191 112 D C 1.951 178.355 176.300 0.174 0.000 0.997 112 D CA 1.222 55.306 54.000 0.141 0.000 0.834 112 D CB -0.577 40.324 40.800 0.169 0.000 0.956 112 D HN 0.217 nan 8.370 nan 0.000 0.448 113 Y N 0.854 121.176 120.300 0.036 0.000 2.053 113 Y HA -0.302 4.248 4.550 -0.001 0.000 0.277 113 Y C 2.404 178.363 175.900 0.098 0.000 1.159 113 Y CA 1.741 59.877 58.100 0.060 0.000 1.125 113 Y CB -0.737 37.717 38.460 -0.011 0.000 0.969 113 Y HN -0.085 nan 8.280 nan 0.000 0.492 114 F N -0.281 119.827 119.950 0.263 0.000 2.025 114 F HA -0.358 4.169 4.527 -0.001 0.000 0.297 114 F C 2.690 178.505 175.800 0.025 0.000 1.132 114 F CA 0.709 58.770 58.000 0.101 0.000 1.191 114 F CB -1.110 37.923 39.000 0.055 0.000 0.963 114 F HN 0.274 nan 8.300 nan 0.000 0.481 115 A N 1.019 124.005 122.820 0.278 0.000 1.941 115 A HA -0.325 3.994 4.320 -0.001 0.000 0.220 115 A C 0.977 178.609 177.584 0.081 0.000 1.407 115 A CA 2.230 54.358 52.037 0.151 0.000 0.766 115 A CB -1.791 17.284 19.000 0.126 0.000 0.838 115 A HN 0.624 nan 8.150 nan 0.000 0.482 123 V N 3.619 123.538 119.914 0.008 0.000 2.740 123 V HA 0.281 4.400 4.120 -0.001 0.000 0.303 123 V C 1.509 177.801 176.094 0.329 0.000 1.054 123 V CA 0.158 62.505 62.300 0.080 0.000 1.106 123 V CB 1.107 32.841 31.823 -0.148 0.000 0.957 123 V HN 0.787 nan 8.190 nan 0.000 0.486 124 L N 3.760 125.205 121.223 0.370 0.000 2.547 124 L HA 0.409 4.748 4.340 -0.001 0.000 0.218 124 L C -0.037 177.104 176.870 0.452 0.000 1.048 124 L CA 0.443 55.530 54.840 0.411 0.000 0.859 124 L CB 0.456 42.642 42.059 0.212 0.000 1.128 124 L HN 0.463 nan 8.230 nan 0.000 0.483 125 L N -0.134 121.321 121.223 0.387 0.000 2.482 125 L HA 0.569 4.908 4.340 -0.001 0.000 0.263 125 L C -2.034 175.007 176.870 0.286 0.000 0.957 125 L CA -0.203 54.835 54.840 0.330 0.000 0.836 125 L CB 2.061 44.233 42.059 0.187 0.000 1.324 125 L HN -0.180 nan 8.230 nan 0.000 0.406 126 D N 2.778 123.349 120.400 0.286 0.000 2.620 126 D HA 0.377 5.016 4.640 -0.001 0.000 0.252 126 D C -0.064 176.292 176.300 0.094 0.000 1.207 126 D CA -0.249 53.897 54.000 0.243 0.000 0.884 126 D CB 1.796 42.868 40.800 0.453 0.000 1.262 126 D HN 0.621 nan 8.370 nan 0.000 0.552 127 K N 1.593 121.939 120.400 -0.090 0.000 2.356 127 K HA 0.088 4.408 4.320 -0.001 0.000 0.195 127 K C 0.228 176.888 176.600 0.099 0.000 1.037 127 K CA 0.362 56.465 56.287 -0.308 0.000 1.014 127 K CB 0.897 33.030 32.500 -0.613 0.000 0.815 127 K HN 0.360 nan 8.250 nan 0.000 0.507 128 D N -0.203 120.265 120.400 0.112 0.000 2.470 128 D HA 0.027 4.666 4.640 -0.001 0.000 0.238 128 D C 0.073 176.466 176.300 0.154 0.000 1.054 128 D CA 0.380 54.462 54.000 0.137 0.000 0.896 128 D CB 0.599 41.458 40.800 0.098 0.000 1.118 128 D HN -0.150 nan 8.370 nan 0.000 0.497 129 S N -0.654 115.159 115.700 0.189 0.000 3.641 129 S HA -0.270 4.199 4.470 -0.001 0.000 0.346 129 S C 1.250 175.933 174.600 0.138 0.000 1.074 129 S CA 0.676 58.989 58.200 0.187 0.000 1.026 129 S CB -2.687 60.603 63.200 0.150 0.000 0.908 129 S HN 0.478 nan 8.310 nan 0.000 0.479 130 F N 0.294 120.336 119.950 0.153 0.000 2.163 130 F HA 0.362 4.888 4.527 -0.001 0.000 0.297 130 F C 1.223 177.101 175.800 0.131 0.000 1.094 130 F CA 1.087 59.160 58.000 0.121 0.000 1.290 130 F CB -0.386 38.681 39.000 0.112 0.000 1.017 130 F HN 0.442 nan 8.300 nan 0.000 0.483 131 I N 0.529 121.228 120.570 0.216 0.000 2.677 131 I HA 0.479 4.648 4.170 -0.001 0.000 0.305 131 I C 0.281 176.425 176.117 0.044 0.000 0.988 131 I CA -0.082 61.367 61.300 0.249 0.000 1.260 131 I CB 1.029 39.353 38.000 0.539 0.000 1.410 131 I HN 0.399 nan 8.210 nan 0.000 0.523 132 N N 3.409 122.086 118.700 -0.038 0.000 2.370 132 N HA 0.781 5.520 4.740 -0.001 0.000 0.303 132 N C -0.879 174.449 175.510 -0.302 0.000 1.103 132 N CA -0.447 52.415 53.050 -0.314 0.000 0.848 132 N CB 1.724 40.128 38.487 -0.138 0.000 1.235 132 N HN 0.668 nan 8.380 nan 0.000 0.496 133 Y N -2.736 117.441 120.300 -0.206 0.000 2.963 133 Y HA 0.735 5.285 4.550 -0.001 0.000 0.322 133 Y C 0.870 176.580 175.900 -0.316 0.000 1.553 133 Y CA -0.638 57.271 58.100 -0.319 0.000 1.098 133 Y CB -0.346 37.731 38.460 -0.639 0.000 2.098 133 Y HN 0.784 nan 8.280 nan 0.000 0.413 134 K N 0.601 120.994 120.400 -0.011 0.000 2.370 134 K HA 0.443 4.763 4.320 -0.001 0.000 0.263 134 K C -0.259 176.239 176.600 -0.170 0.000 0.983 134 K CA 1.072 57.300 56.287 -0.099 0.000 0.867 134 K CB -0.925 31.499 32.500 -0.127 0.000 0.967 134 K HN 0.852 nan 8.250 nan 0.000 0.535 139 D N 0.103 120.555 120.400 0.087 0.000 2.347 139 D HA 0.076 4.715 4.640 -0.001 0.000 0.213 139 D C 2.505 178.909 176.300 0.174 0.000 0.985 139 D CA 0.991 55.100 54.000 0.182 0.000 0.879 139 D CB 0.192 41.118 40.800 0.209 0.000 0.919 139 D HN 0.735 nan 8.370 nan 0.000 0.526 140 R N 1.382 121.939 120.500 0.094 0.000 2.249 140 R HA -0.161 4.179 4.340 -0.001 0.000 0.230 140 R C 1.830 178.203 176.300 0.121 0.000 1.121 140 R CA 1.451 57.633 56.100 0.136 0.000 0.997 140 R CB -1.508 28.837 30.300 0.076 0.000 0.867 140 R HN 0.322 nan 8.270 nan 0.000 0.465 141 Q N -1.107 118.671 119.800 -0.037 0.000 2.135 141 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 141 Q C 0.940 176.817 176.000 -0.204 0.000 0.981 141 Q CA 2.026 57.694 55.803 -0.225 0.000 0.856 141 Q CB -0.075 28.341 28.738 -0.537 0.000 0.902 141 Q HN 0.790 nan 8.270 nan 0.000 0.425 142 Y N -1.744 118.660 120.300 0.173 0.000 2.462 142 Y HA 0.112 4.661 4.550 -0.001 0.000 0.261 142 Y C 0.382 176.433 175.900 0.251 0.000 1.146 142 Y CA -0.625 57.592 58.100 0.194 0.000 1.283 142 Y CB 0.026 38.588 38.460 0.169 0.000 1.090 142 Y HN 0.196 nan 8.280 nan 0.000 0.526 143 W N 2.784 124.188 121.300 0.173 0.000 2.253 143 W HA 0.294 4.954 4.660 -0.001 0.000 0.322 143 W C -1.050 175.492 176.519 0.039 0.000 1.342 143 W CA 0.090 57.500 57.345 0.109 0.000 1.218 143 W CB 0.530 30.053 29.460 0.104 0.000 1.205 143 W HN -0.244 nan 8.180 nan 0.000 0.551 144 I N 6.545 126.607 120.570 -0.846 0.000 2.509 144 I HA 0.379 4.548 4.170 -0.001 0.000 0.293 144 I C -0.363 175.236 176.117 -0.864 0.000 1.020 144 I CA -0.640 60.235 61.300 -0.708 0.000 1.088 144 I CB 1.985 39.394 38.000 -0.984 0.000 1.267 144 I HN 0.463 nan 8.210 nan 0.000 0.430 145 K N 4.277 124.501 120.400 -0.293 0.000 2.642 145 K HA 0.435 4.754 4.320 -0.001 0.000 0.290 145 K C -0.592 175.913 176.600 -0.158 0.000 1.006 145 K CA -1.084 55.075 56.287 -0.214 0.000 0.869 145 K CB 1.535 33.967 32.500 -0.113 0.000 1.499 145 K HN 0.334 nan 8.250 nan 0.000 0.403 146 R N 2.040 122.450 120.500 -0.150 0.000 2.485 146 R HA 0.033 4.372 4.340 -0.001 0.000 0.304 146 R C -1.914 174.180 176.300 -0.344 0.000 0.934 146 R CA -0.549 55.416 56.100 -0.225 0.000 1.102 146 R CB 0.082 30.309 30.300 -0.121 0.000 0.906 146 R HN 0.465 nan 8.270 nan 0.000 0.407 147 P HA 0.054 nan 4.420 nan 0.000 0.274 147 P C -0.513 176.660 177.300 -0.212 0.000 1.231 147 P CA -0.302 62.372 63.100 -0.710 0.000 0.790 147 P CB 1.027 31.779 31.700 -1.579 0.000 0.951 148 T N -2.179 112.254 114.554 -0.202 0.000 2.881 148 T HA 0.435 4.784 4.350 -0.001 0.000 0.278 148 T C 1.564 175.949 174.700 -0.526 0.000 0.982 148 T CA -0.130 61.856 62.100 -0.190 0.000 0.989 148 T CB 0.579 69.368 68.868 -0.132 0.000 1.058 148 T HN 0.383 nan 8.240 nan 0.000 0.529 149 A N 0.682 122.911 122.820 -0.986 0.000 1.917 149 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 149 A C 2.472 179.827 177.584 -0.382 0.000 1.182 149 A CA 2.004 53.296 52.037 -1.241 0.000 0.633 149 A CB -0.925 17.567 19.000 -0.846 0.000 0.819 149 A HN 0.955 nan 8.150 nan 0.000 0.448 150 R N -0.361 120.005 120.500 -0.223 0.000 2.066 150 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 150 R C 2.069 178.378 176.300 0.016 0.000 1.131 150 R CA 1.625 57.688 56.100 -0.062 0.000 0.955 150 R CB -0.291 29.981 30.300 -0.046 0.000 0.851 150 R HN 0.664 nan 8.270 nan 0.000 0.432 151 E N -0.323 119.877 120.200 0.001 0.000 2.110 151 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 151 E C 1.674 178.425 176.600 0.251 0.000 0.988 151 E CA 1.401 57.872 56.400 0.119 0.000 0.804 151 E CB -0.222 29.510 29.700 0.054 0.000 0.745 151 E HN 0.302 nan 8.360 nan 0.000 0.458 152 F N 2.380 122.293 119.950 -0.061 0.000 2.069 152 F HA -0.255 4.270 4.527 -0.004 0.000 0.298 152 F C 2.054 178.019 175.800 0.276 0.000 1.113 152 F CA 1.917 59.993 58.000 0.127 0.000 1.214 152 F CB -0.303 38.703 39.000 0.010 0.000 0.978 152 F HN -0.045 nan 8.300 nan 0.000 0.474 153 D N -0.055 120.396 120.400 0.085 0.000 2.149 153 D HA -0.220 4.420 4.640 -0.001 0.000 0.198 153 D C 1.572 177.948 176.300 0.126 0.000 0.990 153 D CA 1.728 55.765 54.000 0.062 0.000 0.839 153 D CB -0.264 40.617 40.800 0.134 0.000 0.948 153 D HN 0.352 nan 8.370 nan 0.000 0.460 154 D N 0.153 120.630 120.400 0.127 0.000 2.097 154 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 154 D C 2.192 178.554 176.300 0.103 0.000 0.989 154 D CA 0.625 54.691 54.000 0.110 0.000 0.827 154 D CB -0.916 39.956 40.800 0.119 0.000 0.966 154 D HN 0.268 nan 8.370 nan 0.000 0.456 155 C N 0.422 119.827 119.300 0.175 0.000 2.413 155 C HA -0.166 4.293 4.460 -0.001 0.000 0.277 155 C C 3.051 178.153 174.990 0.185 0.000 1.265 155 C CA 0.644 59.743 59.018 0.134 0.000 1.752 155 C CB -1.102 26.710 27.740 0.120 0.000 1.998 155 C HN 0.410 nan 8.230 nan 0.000 0.489 156 C N -0.075 119.351 119.300 0.211 0.000 2.457 156 C HA -0.038 4.421 4.460 -0.001 0.000 0.278 156 C C 2.446 177.635 174.990 0.330 0.000 1.309 156 C CA 1.540 60.829 59.018 0.452 0.000 1.735 156 C CB -2.084 25.893 27.740 0.395 0.000 1.992 156 C HN 0.814 nan 8.230 nan 0.000 0.493 157 N N 1.045 119.769 118.700 0.039 0.000 2.043 157 N HA -0.202 4.537 4.740 -0.001 0.000 0.193 157 N C 1.712 177.046 175.510 -0.293 0.000 1.037 157 N CA 1.849 54.615 53.050 -0.473 0.000 0.851 157 N CB -0.156 38.135 38.487 -0.326 0.000 1.027 157 N HN 0.462 nan 8.380 nan 0.000 0.422 158 E N -0.220 119.874 120.200 -0.176 0.000 2.051 158 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 158 E C 1.682 178.098 176.600 -0.307 0.000 0.991 158 E CA 1.114 57.381 56.400 -0.222 0.000 0.799 158 E CB -0.554 29.052 29.700 -0.157 0.000 0.748 158 E HN 0.468 nan 8.360 nan 0.000 0.449 159 F N -0.306 119.361 119.950 -0.472 0.000 2.025 159 F HA -0.093 4.433 4.527 -0.003 0.000 0.297 159 F C 0.643 175.999 175.800 -0.739 0.000 1.132 159 F CA 1.488 59.007 58.000 -0.801 0.000 1.191 159 F CB -0.458 37.626 39.000 -1.526 0.000 0.963 159 F HN 0.010 nan 8.300 nan 0.000 0.481 163 S N 1.399 116.767 115.700 -0.554 0.000 2.400 163 S HA -0.214 4.255 4.470 -0.001 0.000 0.232 163 S C 2.163 176.729 174.600 -0.057 0.000 1.025 163 S CA 2.873 60.848 58.200 -0.374 0.000 0.993 163 S CB -0.174 62.764 63.200 -0.437 0.000 0.808 163 S HN 0.898 nan 8.310 nan 0.000 0.478 164 T N -1.442 113.140 114.554 0.047 0.000 2.962 164 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 164 T C 1.519 176.437 174.700 0.365 0.000 1.088 164 T CA 0.850 63.132 62.100 0.304 0.000 1.127 164 T CB -0.601 68.455 68.868 0.313 0.000 0.883 164 T HN 0.445 nan 8.240 nan 0.000 0.493 165 Y N 1.476 121.745 120.300 -0.052 0.000 2.242 165 Y HA 0.126 4.675 4.550 -0.002 0.000 0.291 165 Y C 2.764 178.669 175.900 0.008 0.000 1.137 165 Y CA -0.702 57.376 58.100 -0.037 0.000 1.181 165 Y CB -1.043 37.156 38.460 -0.436 0.000 0.989 165 Y HN 0.144 nan 8.280 nan 0.000 0.527 166 V N -1.282 118.659 119.914 0.046 0.000 2.427 166 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 166 V C 2.320 178.320 176.094 -0.156 0.000 1.051 166 V CA 1.173 63.416 62.300 -0.096 0.000 1.048 166 V CB -0.949 30.735 31.823 -0.232 0.000 0.666 166 V HN 0.170 nan 8.190 nan 0.000 0.456 167 V N 0.019 119.910 119.914 -0.039 0.000 2.270 167 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 167 V C 2.462 178.600 176.094 0.073 0.000 1.043 167 V CA 2.030 64.315 62.300 -0.025 0.000 1.014 167 V CB -0.695 31.297 31.823 0.280 0.000 0.645 167 V HN 0.509 nan 8.190 nan 0.000 0.447 168 K N 0.230 120.748 120.400 0.196 0.000 2.152 168 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 168 K C 2.211 178.915 176.600 0.173 0.000 1.048 168 K CA 1.455 57.861 56.287 0.199 0.000 0.933 168 K CB -0.636 31.992 32.500 0.214 0.000 0.721 168 K HN 0.577 nan 8.250 nan 0.000 0.447 169 G N 1.516 110.451 108.800 0.225 0.000 2.421 169 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 169 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 169 G C 1.471 176.449 174.900 0.129 0.000 1.171 169 G CA 0.490 45.749 45.100 0.264 0.000 0.775 169 G HN 0.106 nan 8.290 nan 0.000 0.543 170 L N 0.497 121.699 121.223 -0.034 0.000 2.217 170 L HA 0.087 4.427 4.340 -0.001 0.000 0.211 170 L C 3.223 180.232 176.870 0.230 0.000 1.107 170 L CA 0.755 55.589 54.840 -0.009 0.000 0.783 170 L CB -0.217 41.407 42.059 -0.725 0.000 0.919 170 L HN 0.312 nan 8.230 nan 0.000 0.442 171 A N -0.412 122.541 122.820 0.221 0.000 2.021 171 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 171 A C 2.121 179.785 177.584 0.133 0.000 1.163 171 A CA 0.678 52.867 52.037 0.255 0.000 0.676 171 A CB -0.117 19.042 19.000 0.264 0.000 0.818 171 A HN 0.252 nan 8.150 nan 0.000 0.453 172 R N -0.299 120.269 120.500 0.113 0.000 2.466 172 R HA 0.121 4.460 4.340 -0.001 0.000 0.279 172 R C -0.432 175.906 176.300 0.063 0.000 0.976 172 R CA -0.109 56.026 56.100 0.059 0.000 1.081 172 R CB -0.048 30.266 30.300 0.024 0.000 1.215 172 R HN 0.472 nan 8.270 nan 0.000 0.546 173 N N 2.063 120.834 118.700 0.119 0.000 2.754 173 N HA -0.137 4.602 4.740 -0.001 0.000 0.248 173 N C -0.877 174.779 175.510 0.244 0.000 1.093 173 N CA 0.892 54.047 53.050 0.175 0.000 0.699 173 N CB -0.478 38.017 38.487 0.014 0.000 1.016 173 N HN 0.363 nan 8.380 nan 0.000 0.552 174 E N 0.494 120.828 120.200 0.223 0.000 3.659 174 E HA 0.181 4.530 4.350 -0.001 0.000 0.217 174 E C 1.384 178.054 176.600 0.117 0.000 1.141 174 E CA -0.384 56.100 56.400 0.139 0.000 1.340 174 E CB 0.030 29.773 29.700 0.071 0.000 1.295 174 E HN 0.445 nan 8.360 nan 0.000 0.434 175 I N 0.349 120.922 120.570 0.004 0.000 2.315 175 I HA -0.324 3.845 4.170 -0.001 0.000 0.251 175 I C 1.388 177.401 176.117 -0.172 0.000 1.125 175 I CA 1.041 62.164 61.300 -0.295 0.000 1.392 175 I CB 0.310 37.828 38.000 -0.804 0.000 1.065 175 I HN 0.202 nan 8.210 nan 0.000 0.424 176 L N -0.329 120.852 121.223 -0.071 0.000 2.156 176 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 176 L C 2.099 178.953 176.870 -0.028 0.000 1.095 176 L CA 1.677 56.483 54.840 -0.056 0.000 0.770 176 L CB -1.001 41.046 42.059 -0.021 0.000 0.914 176 L HN 0.279 nan 8.230 nan 0.000 0.439 177 F N 0.259 120.134 119.950 -0.125 0.000 2.146 177 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 177 F C 2.342 178.059 175.800 -0.137 0.000 1.096 177 F CA 1.223 59.141 58.000 -0.137 0.000 1.275 177 F CB -0.422 38.547 39.000 -0.050 0.000 1.008 177 F HN 0.042 nan 8.300 nan 0.000 0.480 178 A N 0.732 123.536 122.820 -0.028 0.000 1.877 178 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 178 A C 2.323 179.765 177.584 -0.236 0.000 1.186 178 A CA 1.983 53.930 52.037 -0.150 0.000 0.620 178 A CB -1.250 17.644 19.000 -0.177 0.000 0.822 178 A HN 0.485 nan 8.150 nan 0.000 0.443 179 I N -0.146 120.289 120.570 -0.226 0.000 2.226 179 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 179 I C 1.858 177.847 176.117 -0.213 0.000 1.100 179 I CA 1.728 62.902 61.300 -0.211 0.000 1.374 179 I CB -0.500 37.396 38.000 -0.174 0.000 1.057 179 I HN 0.267 nan 8.210 nan 0.000 0.413 180 D N -0.348 119.889 120.400 -0.273 0.000 2.144 180 D HA -0.173 4.466 4.640 -0.001 0.000 0.200 180 D C 2.165 178.277 176.300 -0.313 0.000 0.978 180 D CA 1.144 54.966 54.000 -0.296 0.000 0.833 180 D CB -0.181 40.403 40.800 -0.359 0.000 0.961 180 D HN 0.347 nan 8.370 nan 0.000 0.470 181 H N -0.405 118.478 119.070 -0.311 0.000 2.428 181 H HA 0.022 4.578 4.556 -0.000 0.000 0.296 181 H C 2.075 177.227 175.328 -0.293 0.000 1.062 181 H CA 0.454 56.310 56.048 -0.321 0.000 1.350 181 H CB -0.384 29.137 29.762 -0.403 0.000 1.403 181 H HN 0.134 nan 8.280 nan 0.000 0.533 182 L N 1.268 122.387 121.223 -0.173 0.000 2.005 182 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 182 L C 1.655 178.407 176.870 -0.197 0.000 1.072 182 L CA 1.738 56.442 54.840 -0.227 0.000 0.744 182 L CB -0.656 41.252 42.059 -0.252 0.000 0.895 182 L HN 0.115 nan 8.230 nan 0.000 0.433 183 N N -0.940 117.667 118.700 -0.154 0.000 2.188 183 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 183 N C 1.418 176.896 175.510 -0.053 0.000 1.018 183 N CA 1.436 54.430 53.050 -0.092 0.000 0.858 183 N CB -0.043 38.417 38.487 -0.044 0.000 0.989 183 N HN 0.524 nan 8.380 nan 0.000 0.426 184 E N -0.368 119.795 120.200 -0.063 0.000 2.400 184 E HA 0.106 4.456 4.350 -0.001 0.000 0.195 184 E C 1.172 177.750 176.600 -0.037 0.000 1.012 184 E CA 0.520 56.909 56.400 -0.018 0.000 0.875 184 E CB 0.602 30.288 29.700 -0.023 0.000 0.859 184 E HN 0.419 nan 8.360 nan 0.000 0.498 185 I N -1.182 119.326 120.570 -0.104 0.000 3.990 185 I HA -0.067 4.103 4.170 -0.001 0.000 0.275 185 I C 1.926 177.908 176.117 -0.225 0.000 1.157 185 I CA 0.126 61.335 61.300 -0.152 0.000 1.338 185 I CB 0.181 38.071 38.000 -0.185 0.000 1.588 185 I HN -0.142 nan 8.210 nan 0.000 0.441 186 V N 1.732 121.464 119.914 -0.304 0.000 2.220 186 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 186 V C 2.582 178.556 176.094 -0.200 0.000 1.049 186 V CA 2.450 64.501 62.300 -0.415 0.000 1.003 186 V CB -0.769 30.736 31.823 -0.529 0.000 0.634 186 V HN 0.372 nan 8.190 nan 0.000 0.444 187 R N 0.291 120.674 120.500 -0.194 0.000 2.091 187 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 187 R C -0.073 176.109 176.300 -0.197 0.000 1.136 187 R CA 1.939 57.941 56.100 -0.165 0.000 0.959 187 R CB -1.284 28.865 30.300 -0.252 0.000 0.856 187 R HN 0.432 nan 8.270 nan 0.000 0.437 188 P HA -0.050 nan 4.420 nan 0.000 0.220 188 P C 0.065 177.215 177.300 -0.251 0.000 1.148 188 P CA 1.389 64.247 63.100 -0.404 0.000 0.803 188 P CB -0.004 31.522 31.700 -0.289 0.000 0.782 189 N N -1.319 117.301 118.700 -0.134 0.000 2.300 189 N HA -0.064 4.675 4.740 -0.001 0.000 0.179 189 N C 1.460 176.998 175.510 0.046 0.000 1.016 189 N CA 0.238 53.245 53.050 -0.072 0.000 0.876 189 N CB -0.676 37.785 38.487 -0.043 0.000 0.979 189 N HN 0.006 nan 8.380 nan 0.000 0.432 190 L N 0.775 122.049 121.223 0.086 0.000 2.046 190 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 190 L C 1.563 178.429 176.870 -0.006 0.000 1.077 190 L CA 1.522 56.466 54.840 0.172 0.000 0.747 190 L CB -0.573 41.577 42.059 0.151 0.000 0.896 190 L HN 0.214 nan 8.230 nan 0.000 0.432 191 L N -0.599 120.563 121.223 -0.101 0.000 2.046 191 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 191 L C 2.047 178.820 176.870 -0.161 0.000 1.077 191 L CA 0.778 55.537 54.840 -0.135 0.000 0.747 191 L CB -0.381 41.549 42.059 -0.216 0.000 0.896 191 L HN 0.343 nan 8.230 nan 0.000 0.432 196 W N 1.253 122.564 121.300 0.018 0.000 2.374 196 W HA -0.024 4.635 4.660 -0.003 0.000 0.288 196 W C 2.066 178.635 176.519 0.084 0.000 1.218 196 W CA 1.592 58.954 57.345 0.028 0.000 1.245 196 W CB -0.952 28.560 29.460 0.087 0.000 1.126 196 W HN 0.772 nan 8.180 nan 0.000 0.545 197 H N -0.148 119.075 119.070 0.255 0.000 2.326 197 H HA -0.109 4.447 4.556 -0.001 0.000 0.301 197 H C 2.087 177.492 175.328 0.128 0.000 1.081 197 H CA 2.182 58.338 56.048 0.180 0.000 1.334 197 H CB -0.354 29.529 29.762 0.203 0.000 1.385 197 H HN -0.185 nan 8.280 nan 0.000 0.504 198 I N 0.845 121.453 120.570 0.064 0.000 2.226 198 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 198 I C 2.608 178.736 176.117 0.019 0.000 1.100 198 I CA 1.352 62.658 61.300 0.010 0.000 1.374 198 I CB -1.723 36.365 38.000 0.147 0.000 1.057 198 I HN 0.424 nan 8.210 nan 0.000 0.413 199 A N -0.156 122.748 122.820 0.140 0.000 2.024 199 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 199 A C 2.608 180.181 177.584 -0.018 0.000 1.164 199 A CA 2.025 54.129 52.037 0.113 0.000 0.643 199 A CB -0.650 18.410 19.000 0.099 0.000 0.806 199 A HN 0.436 nan 8.150 nan 0.000 0.451 200 S N -0.725 114.944 115.700 -0.053 0.000 2.357 200 S HA -0.175 4.294 4.470 -0.001 0.000 0.221 200 S C 2.200 176.711 174.600 -0.148 0.000 1.031 200 S CA 1.381 59.521 58.200 -0.101 0.000 0.982 200 S CB -0.374 62.770 63.200 -0.092 0.000 0.853 200 S HN 0.672 nan 8.310 nan 0.000 0.458 201 Q N 1.380 121.058 119.800 -0.205 0.000 1.956 201 Q HA -0.144 4.195 4.340 -0.001 0.000 0.208 201 Q C 2.179 178.049 176.000 -0.217 0.000 0.998 201 Q CA 1.229 56.910 55.803 -0.202 0.000 0.855 201 Q CB -0.658 27.954 28.738 -0.210 0.000 0.928 201 Q HN 0.466 nan 8.270 nan 0.000 0.418 202 K N -0.528 119.681 120.400 -0.318 0.000 2.062 202 K HA 0.018 4.337 4.320 -0.001 0.000 0.205 202 K C 1.564 177.897 176.600 -0.444 0.000 1.051 202 K CA 1.108 57.046 56.287 -0.581 0.000 0.941 202 K CB -0.368 31.419 32.500 -1.188 0.000 0.719 202 K HN 0.558 nan 8.250 nan 0.000 0.440 203 G N 0.811 109.475 108.800 -0.228 0.000 2.131 203 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.223 203 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.223 203 G C -0.365 174.647 174.900 0.187 0.000 0.990 203 G CA -0.121 44.966 45.100 -0.022 0.000 0.671 203 G HN 0.092 nan 8.290 nan 0.000 0.521 204 Y N 0.762 121.123 120.300 0.101 0.000 2.458 204 Y HA 0.784 5.333 4.550 -0.001 0.000 0.322 204 Y C 0.893 176.877 175.900 0.140 0.000 1.259 204 Y CA -1.709 56.482 58.100 0.151 0.000 1.302 204 Y CB 1.335 39.914 38.460 0.199 0.000 1.314 204 Y HN 0.101 nan 8.280 nan 0.000 0.509 205 S N 1.531 117.409 115.700 0.298 0.000 2.513 205 S HA 0.825 5.294 4.470 -0.001 0.000 0.299 205 S C -1.271 173.254 174.600 -0.126 0.000 1.087 205 S CA -0.659 57.482 58.200 -0.098 0.000 1.012 205 S CB 1.136 64.363 63.200 0.045 0.000 1.044 205 S HN 0.513 nan 8.310 nan 0.000 0.485 206 F N -1.052 118.419 119.950 -0.798 0.000 2.877 206 F HA 0.815 5.342 4.527 -0.001 0.000 0.319 206 F C -0.402 175.077 175.800 -0.535 0.000 1.174 206 F CA -1.077 56.609 58.000 -0.522 0.000 0.903 206 F CB 0.783 39.660 39.000 -0.206 0.000 1.357 206 F HN 0.483 nan 8.300 nan 0.000 0.472 210 K N 0.658 120.493 120.400 -0.942 0.000 2.437 210 K HA 0.139 4.458 4.320 -0.001 0.000 0.277 210 K C 0.813 176.977 176.600 -0.727 0.000 1.073 210 K CA 0.845 56.604 56.287 -0.881 0.000 1.105 210 K CB -0.603 31.683 32.500 -0.357 0.000 0.881 210 K HN 0.606 nan 8.250 nan 0.000 0.475 211 N N 3.977 122.218 118.700 -0.764 0.000 2.758 211 N HA -0.235 4.504 4.740 -0.001 0.000 0.248 211 N C -1.064 174.203 175.510 -0.405 0.000 1.076 211 N CA 1.105 53.849 53.050 -0.511 0.000 0.696 211 N CB -1.675 36.716 38.487 -0.159 0.000 0.979 211 N HN 0.713 nan 8.380 nan 0.000 0.550 212 Y N -3.038 117.207 120.300 -0.092 0.000 3.978 212 Y HA -0.389 4.161 4.550 -0.000 0.000 0.219 212 Y C 1.672 177.559 175.900 -0.023 0.000 1.153 212 Y CA 1.227 59.341 58.100 0.023 0.000 1.718 212 Y CB -2.313 36.236 38.460 0.149 0.000 1.541 212 Y HN 0.539 nan 8.280 nan 0.000 0.640 213 K N -1.084 119.192 120.400 -0.207 0.000 2.360 213 K HA -0.066 4.253 4.320 -0.001 0.000 0.201 213 K C 0.361 176.893 176.600 -0.114 0.000 1.046 213 K CA 1.083 57.230 56.287 -0.234 0.000 0.945 213 K CB -0.109 32.111 32.500 -0.465 0.000 0.750 213 K HN 0.233 nan 8.250 nan 0.000 0.464 217 R N 0.068 120.500 120.500 -0.113 0.000 2.423 217 R HA 0.184 4.523 4.340 -0.001 0.000 0.248 217 R C 0.178 176.130 176.300 -0.580 0.000 1.019 217 R CA 0.617 56.525 56.100 -0.322 0.000 1.119 217 R CB 0.166 30.246 30.300 -0.367 0.000 1.176 217 R HN 0.175 nan 8.270 nan 0.000 0.526 218 Y N -2.400 117.868 120.300 -0.053 0.000 2.619 218 Y HA 0.217 4.767 4.550 -0.001 0.000 0.273 218 Y C -0.294 175.591 175.900 -0.024 0.000 1.175 218 Y CA -0.556 57.486 58.100 -0.096 0.000 1.157 218 Y CB 0.517 38.896 38.460 -0.136 0.000 1.329 218 Y HN -0.106 nan 8.280 nan 0.000 0.503 219 L N 1.244 122.580 121.223 0.187 0.000 2.395 219 L HA 0.295 4.634 4.340 -0.001 0.000 0.269 219 L C 0.929 177.861 176.870 0.103 0.000 1.133 219 L CA -0.490 54.448 54.840 0.164 0.000 0.812 219 L CB 0.813 43.016 42.059 0.240 0.000 1.125 219 L HN 0.169 nan 8.230 nan 0.000 0.452 220 S N 1.785 117.552 115.700 0.112 0.000 2.641 220 S HA 0.201 4.670 4.470 -0.001 0.000 0.261 220 S C 0.986 175.661 174.600 0.125 0.000 1.257 220 S CA -0.496 57.756 58.200 0.087 0.000 0.983 220 S CB 0.360 63.617 63.200 0.095 0.000 0.990 220 S HN 0.581 nan 8.310 nan 0.000 0.572 221 N N 0.761 119.524 118.700 0.106 0.000 2.244 221 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 221 N C 1.561 177.193 175.510 0.203 0.000 1.016 221 N CA 0.969 54.111 53.050 0.153 0.000 0.866 221 N CB -0.470 38.078 38.487 0.102 0.000 0.980 221 N HN 0.690 nan 8.380 nan 0.000 0.430 222 K N 1.565 122.060 120.400 0.159 0.000 2.026 222 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 222 K C 1.433 178.145 176.600 0.186 0.000 1.048 222 K CA 1.204 57.584 56.287 0.156 0.000 0.929 222 K CB 0.082 32.661 32.500 0.133 0.000 0.713 222 K HN 0.209 nan 8.250 nan 0.000 0.439 223 E N -0.815 119.505 120.200 0.200 0.000 2.153 223 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 223 E C 1.622 178.364 176.600 0.237 0.000 0.988 223 E CA 1.025 57.542 56.400 0.196 0.000 0.811 223 E CB -0.151 29.642 29.700 0.155 0.000 0.746 223 E HN 0.441 nan 8.360 nan 0.000 0.466 224 W N 1.976 123.319 121.300 0.072 0.000 2.476 224 W HA -0.014 4.646 4.660 -0.001 0.000 0.281 224 W C 1.667 178.237 176.519 0.085 0.000 1.230 224 W CA 0.837 58.227 57.345 0.075 0.000 1.287 224 W CB 0.278 29.776 29.460 0.063 0.000 1.108 224 W HN -0.013 nan 8.180 nan 0.000 0.567 225 E N -0.206 120.120 120.200 0.210 0.000 2.107 225 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 225 E C 1.817 178.433 176.600 0.027 0.000 0.982 225 E CA 1.422 57.870 56.400 0.080 0.000 0.809 225 E CB -0.077 29.698 29.700 0.125 0.000 0.756 225 E HN 0.418 nan 8.360 nan 0.000 0.459 226 E N 0.640 120.886 120.200 0.076 0.000 2.072 226 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 226 E C 1.012 177.631 176.600 0.031 0.000 0.985 226 E CA 0.165 56.613 56.400 0.079 0.000 0.801 226 E CB 0.011 29.799 29.700 0.147 0.000 0.750 226 E HN 0.043 nan 8.360 nan 0.000 0.452 230 T N -0.544 113.970 114.554 -0.067 0.000 3.129 230 T HA 0.335 4.684 4.350 -0.001 0.000 0.251 230 T C 0.009 174.504 174.700 -0.341 0.000 1.117 230 T CA 0.125 62.104 62.100 -0.202 0.000 1.034 230 T CB -0.581 68.108 68.868 -0.299 0.000 0.968 230 T HN 0.435 nan 8.240 nan 0.000 0.526 231 Y N 1.503 121.747 120.300 -0.093 0.000 2.330 231 Y HA 0.636 5.185 4.550 -0.000 0.000 0.336 231 Y C 0.336 176.192 175.900 -0.074 0.000 1.036 231 Y CA -0.798 57.245 58.100 -0.094 0.000 1.125 231 Y CB 1.950 40.342 38.460 -0.114 0.000 1.194 231 Y HN 0.089 nan 8.280 nan 0.000 0.469 232 S N 1.199 116.940 115.700 0.068 0.000 2.556 232 S HA 0.496 4.966 4.470 -0.001 0.000 0.271 232 S C -0.638 173.974 174.600 0.020 0.000 1.135 232 S CA -1.098 57.121 58.200 0.032 0.000 0.858 232 S CB 1.388 64.590 63.200 0.002 0.000 1.114 232 S HN 0.605 nan 8.310 nan 0.000 0.468 233 V N 1.222 121.146 119.914 0.016 0.000 3.367 233 V HA 0.181 4.300 4.120 -0.001 0.000 0.304 233 V C 0.579 176.667 176.094 -0.011 0.000 1.131 233 V CA -0.686 61.617 62.300 0.006 0.000 1.233 233 V CB -0.077 31.753 31.823 0.011 0.000 1.021 233 V HN 1.012 nan 8.190 nan 0.000 0.497 234 N N 2.098 120.787 118.700 -0.019 0.000 2.416 234 N HA 0.447 5.187 4.740 -0.001 0.000 0.246 234 N C 0.009 175.502 175.510 -0.028 0.000 1.260 234 N CA 0.635 53.660 53.050 -0.042 0.000 0.897 234 N CB 0.976 39.440 38.487 -0.037 0.000 1.110 234 N HN 1.970 nan 8.380 nan 0.000 0.439 235 G N -0.107 108.655 108.800 -0.063 0.000 2.326 235 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.478 235 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.478 235 G C -0.469 174.412 174.900 -0.032 0.000 1.551 235 G CA -0.705 44.396 45.100 0.001 0.000 0.946 235 G HN 0.456 nan 8.290 nan 0.000 0.671 236 Y N 0.546 120.866 120.300 0.032 0.000 2.181 236 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 236 Y C 3.115 179.106 175.900 0.152 0.000 1.146 236 Y CA 2.422 60.550 58.100 0.046 0.000 1.164 236 Y CB 0.116 38.636 38.460 0.101 0.000 0.982 236 Y HN 0.512 nan 8.280 nan 0.000 0.515 237 Q N 0.345 120.364 119.800 0.364 0.000 2.172 237 Q HA -0.072 4.268 4.340 -0.001 0.000 0.200 237 Q C 0.818 176.958 176.000 0.234 0.000 0.964 237 Q CA 0.823 56.852 55.803 0.378 0.000 0.855 237 Q CB -0.386 28.508 28.738 0.261 0.000 0.918 237 Q HN 0.441 nan 8.270 nan 0.000 0.444 241 K N 0.914 121.273 120.400 -0.068 0.000 2.002 241 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 241 K C 1.740 178.296 176.600 -0.073 0.000 1.048 241 K CA 2.171 58.457 56.287 -0.001 0.000 0.930 241 K CB -0.331 32.206 32.500 0.062 0.000 0.714 241 K HN -0.019 nan 8.250 nan 0.000 0.438 242 S N 1.161 116.783 115.700 -0.130 0.000 2.365 242 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 242 S C 1.763 176.241 174.600 -0.204 0.000 1.039 242 S CA 1.447 59.550 58.200 -0.161 0.000 1.033 242 S CB -0.356 62.722 63.200 -0.204 0.000 0.887 242 S HN 0.316 nan 8.310 nan 0.000 0.447 243 L N 0.832 121.854 121.223 -0.334 0.000 2.017 243 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 243 L C 1.818 178.455 176.870 -0.388 0.000 1.073 243 L CA 1.833 56.414 54.840 -0.432 0.000 0.745 243 L CB -0.776 40.899 42.059 -0.641 0.000 0.894 243 L HN 0.179 nan 8.230 nan 0.000 0.432 244 F N -0.293 119.450 119.950 -0.345 0.000 2.216 244 F HA -0.136 4.392 4.527 0.002 0.000 0.300 244 F C 2.512 178.299 175.800 -0.020 0.000 1.085 244 F CA 1.391 59.219 58.000 -0.286 0.000 1.326 244 F CB -1.842 37.049 39.000 -0.183 0.000 1.027 244 F HN 0.082 nan 8.300 nan 0.000 0.497 245 T N -1.025 113.623 114.554 0.156 0.000 2.746 245 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 245 T C 2.240 177.046 174.700 0.176 0.000 1.039 245 T CA 1.601 63.783 62.100 0.138 0.000 1.142 245 T CB -0.782 68.121 68.868 0.058 0.000 0.866 245 T HN 0.323 nan 8.240 nan 0.000 0.444 246 C N 0.503 119.896 119.300 0.156 0.000 2.425 246 C HA -0.044 4.415 4.460 -0.001 0.000 0.277 246 C C 2.404 177.690 174.990 0.492 0.000 1.280 246 C CA -0.088 59.086 59.018 0.260 0.000 1.744 246 C CB -1.358 26.499 27.740 0.195 0.000 1.989 246 C HN 0.497 nan 8.230 nan 0.000 0.491 247 Y N 1.688 122.158 120.300 0.282 0.000 2.070 247 Y HA -0.182 4.367 4.550 -0.000 0.000 0.280 247 Y C 2.733 178.839 175.900 0.342 0.000 1.148 247 Y CA 1.234 59.548 58.100 0.357 0.000 1.125 247 Y CB -1.556 37.168 38.460 0.440 0.000 0.975 247 Y HN 0.289 nan 8.280 nan 0.000 0.492 248 A N -0.022 123.065 122.820 0.445 0.000 1.892 248 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 248 A C 2.422 180.126 177.584 0.199 0.000 1.188 248 A CA 1.980 54.181 52.037 0.273 0.000 0.631 248 A CB -1.214 17.904 19.000 0.196 0.000 0.822 248 A HN 0.477 nan 8.150 nan 0.000 0.447 249 L N -2.636 118.717 121.223 0.217 0.000 2.156 249 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 249 L C 2.413 179.405 176.870 0.204 0.000 1.095 249 L CA 0.956 55.918 54.840 0.204 0.000 0.770 249 L CB -0.361 41.855 42.059 0.261 0.000 0.914 249 L HN 0.461 nan 8.230 nan 0.000 0.439 250 F N 0.739 120.679 119.950 -0.016 0.000 2.206 250 F HA -0.122 4.403 4.527 -0.003 0.000 0.298 250 F C 2.609 178.409 175.800 0.000 0.000 1.090 250 F CA 1.198 59.054 58.000 -0.239 0.000 1.323 250 F CB -0.083 38.282 39.000 -1.059 0.000 1.028 250 F HN -0.128 nan 8.300 nan 0.000 0.492 251 R N 0.210 120.854 120.500 0.241 0.000 2.070 251 R HA -0.190 4.149 4.340 -0.001 0.000 0.233 251 R C 2.293 178.594 176.300 0.001 0.000 1.137 251 R CA 1.784 58.035 56.100 0.252 0.000 0.945 251 R CB -0.548 29.907 30.300 0.259 0.000 0.845 251 R HN 0.183 nan 8.270 nan 0.000 0.430 252 K N 0.169 120.493 120.400 -0.127 0.000 2.015 252 K HA -0.243 4.076 4.320 -0.001 0.000 0.216 252 K C 1.918 178.193 176.600 -0.541 0.000 1.052 252 K CA 2.003 58.058 56.287 -0.386 0.000 0.937 252 K CB -0.231 31.929 32.500 -0.567 0.000 0.719 252 K HN 0.136 nan 8.250 nan 0.000 0.446 253 Y N 0.664 120.857 120.300 -0.177 0.000 2.314 253 Y HA -0.117 4.434 4.550 0.000 0.000 0.293 253 Y C 2.757 178.572 175.900 -0.141 0.000 1.129 253 Y CA 1.268 59.230 58.100 -0.230 0.000 1.201 253 Y CB -0.334 37.992 38.460 -0.224 0.000 0.999 253 Y HN 0.295 nan 8.280 nan 0.000 0.541 254 S N -0.383 115.261 115.700 -0.093 0.000 2.406 254 S HA -0.125 4.345 4.470 -0.001 0.000 0.228 254 S C 1.809 176.636 174.600 0.378 0.000 1.020 254 S CA 0.804 59.094 58.200 0.150 0.000 0.965 254 S CB -0.243 62.898 63.200 -0.099 0.000 0.798 254 S HN 0.365 nan 8.310 nan 0.000 0.488 255 K N 1.636 122.142 120.400 0.178 0.000 2.057 255 K HA 0.136 4.455 4.320 -0.001 0.000 0.206 255 K C 2.580 179.166 176.600 -0.024 0.000 1.050 255 K CA 1.109 57.399 56.287 0.005 0.000 0.935 255 K CB -0.538 31.834 32.500 -0.213 0.000 0.715 255 K HN 0.460 nan 8.250 nan 0.000 0.439 256 A N 0.956 123.736 122.820 -0.067 0.000 1.883 256 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 256 A C 2.360 179.974 177.584 0.050 0.000 1.186 256 A CA 1.558 53.563 52.037 -0.053 0.000 0.624 256 A CB -0.678 18.200 19.000 -0.203 0.000 0.822 256 A HN 0.077 nan 8.150 nan 0.000 0.444 257 V N 0.830 120.814 119.914 0.116 0.000 2.323 257 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 257 V C 3.016 178.998 176.094 -0.187 0.000 1.041 257 V CA 2.310 64.662 62.300 0.087 0.000 1.025 257 V CB -0.875 31.120 31.823 0.288 0.000 0.656 257 V HN 0.813 nan 8.190 nan 0.000 0.451 258 S N -0.078 115.482 115.700 -0.233 0.000 2.383 258 S HA -0.310 4.160 4.470 -0.001 0.000 0.229 258 S C 1.923 176.364 174.600 -0.266 0.000 1.030 258 S CA 1.961 59.889 58.200 -0.452 0.000 1.002 258 S CB -0.495 62.667 63.200 -0.062 0.000 0.829 258 S HN 0.726 nan 8.310 nan 0.000 0.467 259 E N 1.594 121.708 120.200 -0.143 0.000 2.047 259 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 259 E C 2.227 178.730 176.600 -0.161 0.000 0.987 259 E CA 0.982 57.307 56.400 -0.126 0.000 0.799 259 E CB -0.780 28.867 29.700 -0.088 0.000 0.752 259 E HN 0.652 nan 8.360 nan 0.000 0.449 260 G N 0.530 109.235 108.800 -0.158 0.000 2.443 260 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 260 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 260 G C 1.369 176.102 174.900 -0.278 0.000 1.131 260 G CA 0.477 45.477 45.100 -0.166 0.000 0.775 260 G HN 0.209 nan 8.290 nan 0.000 0.547 261 L N -0.497 120.444 121.223 -0.470 0.000 2.640 261 L HA 0.464 4.804 4.340 -0.001 0.000 0.230 261 L C 1.662 178.086 176.870 -0.743 0.000 1.123 261 L CA 0.279 54.667 54.840 -0.752 0.000 0.900 261 L CB 0.249 41.498 42.059 -1.350 0.000 1.146 261 L HN 0.239 nan 8.230 nan 0.000 0.484 262 A N -0.787 121.757 122.820 -0.459 0.000 2.914 262 A HA -0.223 4.097 4.320 -0.001 0.000 0.280 262 A C -0.333 177.183 177.584 -0.113 0.000 1.447 262 A CA 0.499 52.394 52.037 -0.237 0.000 0.759 262 A CB -2.662 16.245 19.000 -0.155 0.000 1.034 262 A HN 0.270 nan 8.150 nan 0.000 0.529 263 Y N -0.521 119.649 120.300 -0.216 0.000 2.419 263 Y HA 0.562 5.110 4.550 -0.003 0.000 0.328 263 Y C 0.798 176.632 175.900 -0.110 0.000 1.162 263 Y CA -1.479 56.494 58.100 -0.212 0.000 1.174 263 Y CB 0.751 38.945 38.460 -0.444 0.000 1.228 263 Y HN 0.425 nan 8.280 nan 0.000 0.473 264 K N 1.993 122.492 120.400 0.166 0.000 2.412 264 K HA 0.022 4.341 4.320 -0.001 0.000 0.281 264 K C -1.091 175.656 176.600 0.246 0.000 1.027 264 K CA -0.169 56.206 56.287 0.147 0.000 0.989 264 K CB 0.154 32.705 32.500 0.084 0.000 0.935 264 K HN 0.671 nan 8.250 nan 0.000 0.475 265 Y N 6.575 126.943 120.300 0.114 0.000 2.402 265 Y HA 0.182 4.728 4.550 -0.006 0.000 0.333 265 Y C -2.085 173.842 175.900 0.045 0.000 1.076 265 Y CA -1.842 56.357 58.100 0.165 0.000 1.299 265 Y CB 0.481 38.990 38.460 0.081 0.000 1.197 265 Y HN 0.631 nan 8.280 nan 0.000 0.517 266 P HA 0.053 nan 4.420 nan 0.000 0.274 266 P C -0.500 176.404 177.300 -0.661 0.000 1.260 266 P CA 0.109 62.794 63.100 -0.691 0.000 0.793 266 P CB 0.693 31.823 31.700 -0.950 0.000 1.048 267 D N -2.706 117.306 120.400 -0.648 0.000 2.395 267 D HA -0.020 4.620 4.640 -0.001 0.000 0.213 267 D C 0.764 176.857 176.300 -0.345 0.000 1.110 267 D CA 0.219 54.000 54.000 -0.365 0.000 0.835 267 D CB -0.685 39.986 40.800 -0.216 0.000 0.965 267 D HN 0.199 nan 8.370 nan 0.000 0.505 268 Y N 1.077 121.151 120.300 -0.378 0.000 2.224 268 Y HA -0.120 4.431 4.550 0.002 0.000 0.289 268 Y C 2.111 177.409 175.900 -1.003 0.000 1.146 268 Y CA 0.800 58.598 58.100 -0.503 0.000 1.182 268 Y CB -1.066 37.174 38.460 -0.367 0.000 0.983 268 Y HN 0.086 nan 8.280 nan 0.000 0.524 269 D N 0.491 120.214 120.400 -1.129 0.000 2.120 269 D HA -0.244 4.396 4.640 -0.001 0.000 0.191 269 D C 2.133 177.991 176.300 -0.738 0.000 0.994 269 D CA 1.908 55.022 54.000 -1.477 0.000 0.838 269 D CB -0.347 40.159 40.800 -0.489 0.000 0.976 269 D HN 0.466 nan 8.370 nan 0.000 0.447 270 E N -0.613 119.386 120.200 -0.335 0.000 2.070 270 E HA -0.167 4.183 4.350 -0.001 0.000 0.197 270 E C 2.165 178.697 176.600 -0.114 0.000 1.004 270 E CA 1.531 57.840 56.400 -0.152 0.000 0.805 270 E CB -0.645 29.011 29.700 -0.074 0.000 0.744 270 E HN 0.403 nan 8.360 nan 0.000 0.451 271 G N 1.187 109.912 108.800 -0.126 0.000 2.446 271 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 271 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 271 G C 1.485 176.401 174.900 0.027 0.000 1.168 271 G CA 0.937 46.015 45.100 -0.037 0.000 0.771 271 G HN 0.247 nan 8.290 nan 0.000 0.551 272 I N 1.242 121.791 120.570 -0.034 0.000 2.617 272 I HA -0.019 4.150 4.170 -0.001 0.000 0.256 272 I C 2.753 179.033 176.117 0.272 0.000 1.167 272 I CA 0.916 62.316 61.300 0.166 0.000 1.469 272 I CB -1.438 36.692 38.000 0.216 0.000 1.098 272 I HN 0.071 nan 8.210 nan 0.000 0.436 273 T N 1.329 115.932 114.554 0.083 0.000 2.708 273 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 273 T C 1.971 176.787 174.700 0.194 0.000 1.037 273 T CA 1.346 63.556 62.100 0.184 0.000 1.146 273 T CB -0.033 68.871 68.868 0.060 0.000 0.865 273 T HN 0.309 nan 8.240 nan 0.000 0.435 274 K N -0.055 120.428 120.400 0.140 0.000 2.032 274 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 274 K C 2.124 178.843 176.600 0.199 0.000 1.048 274 K CA 1.578 57.947 56.287 0.137 0.000 0.927 274 K CB -0.397 32.169 32.500 0.111 0.000 0.712 274 K HN 0.357 nan 8.250 nan 0.000 0.441 275 Y N 1.963 122.339 120.300 0.128 0.000 2.036 275 Y HA -0.310 4.238 4.550 -0.004 0.000 0.273 275 Y C 2.756 178.795 175.900 0.232 0.000 1.135 275 Y CA 2.421 60.618 58.100 0.162 0.000 1.106 275 Y CB -0.992 37.563 38.460 0.159 0.000 0.976 275 Y HN 0.188 nan 8.280 nan 0.000 0.483 276 T N -1.653 113.043 114.554 0.237 0.000 2.929 276 T HA -0.196 4.153 4.350 -0.001 0.000 0.271 276 T C 1.699 176.541 174.700 0.237 0.000 1.085 276 T CA 1.727 63.973 62.100 0.244 0.000 1.125 276 T CB -0.489 68.756 68.868 0.629 0.000 0.874 276 T HN 0.608 nan 8.240 nan 0.000 0.494 277 E N 0.426 120.738 120.200 0.186 0.000 2.072 277 E HA 0.076 4.425 4.350 -0.001 0.000 0.190 277 E C 2.444 179.094 176.600 0.084 0.000 0.982 277 E CA 0.823 57.297 56.400 0.124 0.000 0.803 277 E CB -0.695 29.052 29.700 0.077 0.000 0.755 277 E HN 0.672 nan 8.360 nan 0.000 0.453 278 G N 0.886 109.708 108.800 0.036 0.000 2.440 278 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 278 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 278 G C 1.526 176.408 174.900 -0.029 0.000 1.154 278 G CA 0.822 45.921 45.100 -0.001 0.000 0.767 278 G HN 0.197 nan 8.290 nan 0.000 0.552 279 I N -1.222 119.312 120.570 -0.059 0.000 2.406 279 I HA -0.012 4.158 4.170 -0.001 0.000 0.249 279 I C 2.375 178.488 176.117 -0.007 0.000 1.122 279 I CA 0.512 61.797 61.300 -0.025 0.000 1.431 279 I CB -0.182 37.798 38.000 -0.033 0.000 1.087 279 I HN 0.179 nan 8.210 nan 0.000 0.424 280 Y N 1.311 121.506 120.300 -0.176 0.000 2.181 280 Y HA -0.305 4.244 4.550 -0.002 0.000 0.288 280 Y C 2.497 178.222 175.900 -0.291 0.000 1.146 280 Y CA 1.314 59.151 58.100 -0.439 0.000 1.164 280 Y CB -0.392 37.839 38.460 -0.382 0.000 0.982 280 Y HN 0.209 nan 8.280 nan 0.000 0.515 281 C N -0.355 118.828 119.300 -0.194 0.000 5.003 281 C HA 0.041 4.501 4.460 -0.001 0.000 0.292 281 C C 1.866 176.742 174.990 -0.190 0.000 1.294 281 C CA 0.523 59.407 59.018 -0.223 0.000 1.820 281 C CB -1.479 26.216 27.740 -0.075 0.000 2.115 281 C HN 0.581 nan 8.230 nan 0.000 0.469 282 S N 0.000 115.638 115.700 -0.103 0.000 2.498 282 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 282 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 282 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517