REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sfy_1_F DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGASLITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNQWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKLLH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.313 62.300 0.021 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 E N 1.845 122.071 120.200 0.043 0.000 2.130 2 E HA 0.680 5.030 4.350 -0.000 0.000 0.284 2 E C 0.021 176.656 176.600 0.057 0.000 1.018 2 E CA -0.460 55.981 56.400 0.067 0.000 0.817 2 E CB 1.784 31.554 29.700 0.117 0.000 1.078 2 E HN 0.617 nan 8.360 nan 0.000 0.396 3 T N 1.335 115.923 114.554 0.056 0.000 2.949 3 T HA 0.715 5.065 4.350 -0.000 0.000 0.287 3 T C -0.108 174.637 174.700 0.074 0.000 1.034 3 T CA -0.943 61.183 62.100 0.044 0.000 1.018 3 T CB 1.384 70.261 68.868 0.015 0.000 1.135 3 T HN 0.603 nan 8.240 nan 0.000 0.532 4 I N 0.812 121.421 120.570 0.065 0.000 2.775 4 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 4 I C -1.554 174.580 176.117 0.029 0.000 1.287 4 I CA -0.257 61.109 61.300 0.110 0.000 1.029 4 I CB 2.012 40.141 38.000 0.215 0.000 1.282 4 I HN 1.186 nan 8.210 nan 0.000 0.426 5 S N 5.574 121.278 115.700 0.007 0.000 2.558 5 S HA 0.768 5.238 4.470 -0.000 0.000 0.277 5 S C -1.221 173.301 174.600 -0.130 0.000 1.143 5 S CA -0.756 57.349 58.200 -0.158 0.000 0.865 5 S CB 1.572 64.663 63.200 -0.182 0.000 1.102 5 S HN 0.839 nan 8.310 nan 0.000 0.454 6 F N -1.345 118.418 119.950 -0.311 0.000 2.645 6 F HA 0.917 5.444 4.527 -0.000 0.000 0.310 6 F C -0.687 174.804 175.800 -0.514 0.000 1.102 6 F CA -0.920 56.797 58.000 -0.471 0.000 0.952 6 F CB 1.606 40.190 39.000 -0.693 0.000 1.326 6 F HN 0.755 nan 8.300 nan 0.000 0.456 7 S N 2.036 117.528 115.700 -0.347 0.000 2.706 7 S HA 0.646 5.115 4.470 -0.000 0.000 0.270 7 S C -2.018 172.357 174.600 -0.375 0.000 1.163 7 S CA -0.373 57.658 58.200 -0.281 0.000 1.042 7 S CB 0.073 63.161 63.200 -0.187 0.000 1.079 7 S HN 0.522 nan 8.310 nan 0.000 0.474 8 F N 3.051 123.068 119.950 0.111 0.000 2.361 8 F HA 0.380 4.907 4.527 -0.000 0.000 0.364 8 F C 1.578 177.302 175.800 -0.127 0.000 1.120 8 F CA -0.581 57.385 58.000 -0.056 0.000 1.102 8 F CB 1.663 40.536 39.000 -0.212 0.000 1.183 8 F HN 0.510 nan 8.300 nan 0.000 0.476 9 S N 1.515 117.246 115.700 0.053 0.000 2.453 9 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 9 S C 0.330 174.925 174.600 -0.008 0.000 1.005 9 S CA 0.648 58.866 58.200 0.030 0.000 0.949 9 S CB -0.453 62.765 63.200 0.030 0.000 0.774 9 S HN 0.812 nan 8.310 nan 0.000 0.510 10 E N -1.044 119.103 120.200 -0.088 0.000 2.429 10 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 10 E C -1.711 174.698 176.600 -0.318 0.000 1.068 10 E CA -0.969 55.336 56.400 -0.158 0.000 0.837 10 E CB 0.378 30.097 29.700 0.032 0.000 1.357 10 E HN 0.001 nan 8.360 nan 0.000 0.455 11 F N 0.637 120.662 119.950 0.125 0.000 2.422 11 F HA 0.426 4.953 4.527 -0.000 0.000 0.333 11 F C 0.298 176.110 175.800 0.020 0.000 1.095 11 F CA -0.539 57.471 58.000 0.015 0.000 1.038 11 F CB 1.764 40.739 39.000 -0.040 0.000 1.156 11 F HN 0.384 nan 8.300 nan 0.000 0.483 12 E N 3.497 123.796 120.200 0.164 0.000 2.145 12 E HA 0.347 4.697 4.350 -0.000 0.000 0.270 12 E C -2.461 174.181 176.600 0.070 0.000 0.906 12 E CA -2.267 54.197 56.400 0.107 0.000 0.761 12 E CB 1.553 31.308 29.700 0.093 0.000 1.116 12 E HN 0.238 nan 8.360 nan 0.000 0.408 13 P HA 0.036 nan 4.420 nan 0.000 0.266 13 P C 0.467 177.775 177.300 0.014 0.000 1.195 13 P CA 0.616 63.731 63.100 0.024 0.000 0.768 13 P CB 0.630 32.345 31.700 0.024 0.000 0.838 14 G N 1.512 110.309 108.800 -0.005 0.000 2.162 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 14 G C 0.413 175.309 174.900 -0.006 0.000 0.976 14 G CA -0.282 44.814 45.100 -0.007 0.000 0.655 14 G HN 0.735 nan 8.290 nan 0.000 0.533 15 N N 0.698 119.394 118.700 -0.005 0.000 2.483 15 N HA 0.102 4.842 4.740 -0.000 0.000 0.264 15 N C 0.758 176.252 175.510 -0.026 0.000 1.197 15 N CA 0.295 53.347 53.050 0.003 0.000 0.927 15 N CB 0.507 38.996 38.487 0.002 0.000 1.065 15 N HN 0.145 nan 8.380 nan 0.000 0.461 16 D N 2.772 123.161 120.400 -0.018 0.000 2.183 16 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 16 D C 0.682 176.922 176.300 -0.101 0.000 0.969 16 D CA 1.043 55.012 54.000 -0.051 0.000 0.842 16 D CB 0.054 40.831 40.800 -0.038 0.000 0.957 16 D HN 0.666 nan 8.370 nan 0.000 0.484 17 N N -0.231 118.411 118.700 -0.098 0.000 2.521 17 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 17 N C -0.423 174.914 175.510 -0.289 0.000 1.146 17 N CA -0.120 52.778 53.050 -0.254 0.000 0.893 17 N CB 0.417 38.821 38.487 -0.140 0.000 0.975 17 N HN -0.028 nan 8.380 nan 0.000 0.451 18 L N 0.529 121.654 121.223 -0.164 0.000 2.356 18 L HA 0.299 4.639 4.340 -0.000 0.000 0.277 18 L C -0.302 176.501 176.870 -0.112 0.000 0.996 18 L CA -0.270 54.492 54.840 -0.131 0.000 0.822 18 L CB 1.903 43.873 42.059 -0.148 0.000 1.256 18 L HN -0.238 nan 8.230 nan 0.000 0.413 19 T N 4.715 119.215 114.554 -0.090 0.000 2.756 19 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 19 T C -0.365 174.291 174.700 -0.073 0.000 0.985 19 T CA -0.382 61.671 62.100 -0.079 0.000 0.955 19 T CB 0.574 69.400 68.868 -0.070 0.000 0.930 19 T HN 0.075 nan 8.240 nan 0.000 0.451 20 L N 4.145 125.319 121.223 -0.082 0.000 2.289 20 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 20 L C 0.405 177.229 176.870 -0.078 0.000 1.049 20 L CA 0.024 54.809 54.840 -0.091 0.000 0.804 20 L CB 1.193 43.192 42.059 -0.100 0.000 1.195 20 L HN 0.594 nan 8.230 nan 0.000 0.428 21 Q N 1.135 120.887 119.800 -0.079 0.000 2.413 21 Q HA 0.710 5.050 4.340 -0.000 0.000 0.276 21 Q C 0.431 176.379 176.000 -0.087 0.000 1.099 21 Q CA -0.447 55.312 55.803 -0.075 0.000 0.814 21 Q CB 2.294 30.993 28.738 -0.065 0.000 1.379 21 Q HN 0.803 nan 8.270 nan 0.000 0.436 22 G N 1.085 109.833 108.800 -0.086 0.000 2.582 22 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.288 22 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.288 22 G C 0.659 175.506 174.900 -0.088 0.000 1.247 22 G CA 0.290 45.334 45.100 -0.094 0.000 0.972 22 G HN 0.867 nan 8.290 nan 0.000 0.557 23 A N -0.352 122.413 122.820 -0.092 0.000 2.121 23 A HA 0.454 4.774 4.320 -0.000 0.000 0.218 23 A C 1.930 179.467 177.584 -0.079 0.000 1.154 23 A CA 2.050 54.039 52.037 -0.080 0.000 0.679 23 A CB -0.655 18.301 19.000 -0.074 0.000 0.795 23 A HN 2.293 nan 8.150 nan 0.000 0.458 24 S N -0.284 115.358 115.700 -0.096 0.000 2.715 24 S HA 0.225 4.695 4.470 -0.000 0.000 0.318 24 S C -0.297 174.240 174.600 -0.105 0.000 1.242 24 S CA 0.587 58.719 58.200 -0.113 0.000 1.044 24 S CB -0.252 62.870 63.200 -0.131 0.000 0.760 24 S HN 0.783 nan 8.310 nan 0.000 0.501 25 L N 5.452 126.608 121.223 -0.112 0.000 2.556 25 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 25 L C -1.690 175.119 176.870 -0.103 0.000 0.955 25 L CA -0.878 53.907 54.840 -0.091 0.000 0.850 25 L CB 1.527 43.550 42.059 -0.060 0.000 1.398 25 L HN 0.655 nan 8.230 nan 0.000 0.412 26 I N 3.049 123.571 120.570 -0.080 0.000 2.339 26 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 26 I C 0.534 176.650 176.117 -0.002 0.000 0.994 26 I CA -0.456 60.812 61.300 -0.053 0.000 1.191 26 I CB 2.121 40.097 38.000 -0.040 0.000 1.343 26 I HN 0.698 nan 8.210 nan 0.000 0.458 27 T N 2.061 116.629 114.554 0.024 0.000 2.828 27 T HA 0.135 4.485 4.350 -0.000 0.000 0.290 27 T C 0.831 175.567 174.700 0.059 0.000 1.019 27 T CA -0.559 61.565 62.100 0.041 0.000 1.031 27 T CB 1.372 70.272 68.868 0.054 0.000 1.001 27 T HN 0.476 nan 8.240 nan 0.000 0.531 28 Q N 0.625 120.456 119.800 0.052 0.000 2.291 28 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 28 Q C 2.432 178.474 176.000 0.070 0.000 0.970 28 Q CA 1.463 57.298 55.803 0.054 0.000 0.876 28 Q CB -0.400 28.363 28.738 0.042 0.000 0.935 28 Q HN 0.950 nan 8.270 nan 0.000 0.455 29 S N -1.314 114.434 115.700 0.080 0.000 2.607 29 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 29 S C 1.333 176.009 174.600 0.127 0.000 0.969 29 S CA 0.585 58.842 58.200 0.095 0.000 0.927 29 S CB 0.148 63.407 63.200 0.098 0.000 0.772 29 S HN 0.433 nan 8.310 nan 0.000 0.533 30 G N 0.237 109.121 108.800 0.139 0.000 2.141 30 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 30 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 30 G C 0.050 175.123 174.900 0.289 0.000 0.984 30 G CA 0.066 45.279 45.100 0.190 0.000 0.660 30 G HN 1.556 nan 8.290 nan 0.000 0.525 31 V N -0.541 119.515 119.914 0.237 0.000 2.547 31 V HA 0.877 4.997 4.120 -0.000 0.000 0.299 31 V C 0.220 176.357 176.094 0.071 0.000 1.040 31 V CA -1.207 61.226 62.300 0.221 0.000 0.913 31 V CB 1.776 33.683 31.823 0.139 0.000 0.992 31 V HN 0.972 nan 8.190 nan 0.000 0.449 32 L N 5.628 126.812 121.223 -0.065 0.000 2.261 32 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 32 L C 0.107 176.839 176.870 -0.230 0.000 1.059 32 L CA 0.385 55.027 54.840 -0.331 0.000 0.816 32 L CB 0.780 42.315 42.059 -0.873 0.000 1.191 32 L HN 0.852 nan 8.230 nan 0.000 0.431 33 Q N 5.342 125.050 119.800 -0.153 0.000 2.421 33 Q HA 0.250 4.590 4.340 -0.000 0.000 0.242 33 Q C 0.835 176.779 176.000 -0.094 0.000 1.024 33 Q CA -0.251 55.497 55.803 -0.092 0.000 0.891 33 Q CB 1.482 30.194 28.738 -0.043 0.000 1.222 33 Q HN 0.807 nan 8.270 nan 0.000 0.483 34 L N 0.932 122.103 121.223 -0.086 0.000 2.046 34 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 34 L C 1.225 178.061 176.870 -0.056 0.000 1.077 34 L CA 1.145 55.925 54.840 -0.099 0.000 0.747 34 L CB -0.258 41.731 42.059 -0.116 0.000 0.896 34 L HN 0.595 nan 8.230 nan 0.000 0.432 35 T N -2.807 111.765 114.554 0.030 0.000 2.918 35 T HA 0.269 4.619 4.350 -0.000 0.000 0.286 35 T C -0.267 174.460 174.700 0.045 0.000 1.026 35 T CA -0.931 61.198 62.100 0.049 0.000 1.031 35 T CB 2.288 71.256 68.868 0.166 0.000 1.046 35 T HN -0.036 nan 8.240 nan 0.000 0.479 36 K N 1.369 121.781 120.400 0.020 0.000 2.485 36 K HA 0.244 4.564 4.320 -0.000 0.000 0.277 36 K C -0.879 175.749 176.600 0.046 0.000 0.990 36 K CA -0.152 56.144 56.287 0.014 0.000 0.994 36 K CB 0.129 32.620 32.500 -0.015 0.000 0.906 36 K HN 0.602 nan 8.250 nan 0.000 0.488 37 I N 4.438 125.030 120.570 0.038 0.000 2.418 37 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 37 I C 0.029 176.174 176.117 0.046 0.000 1.008 37 I CA -1.035 60.297 61.300 0.052 0.000 1.104 37 I CB 1.720 39.746 38.000 0.043 0.000 1.264 37 I HN 0.692 nan 8.210 nan 0.000 0.438 38 N N 3.643 122.381 118.700 0.064 0.000 2.288 38 N HA 0.027 4.767 4.740 -0.000 0.000 0.237 38 N C 1.170 176.708 175.510 0.046 0.000 1.311 38 N CA 0.193 53.278 53.050 0.057 0.000 0.909 38 N CB 0.482 39.019 38.487 0.084 0.000 1.167 38 N HN 0.718 nan 8.380 nan 0.000 0.476 39 Q N 0.386 120.211 119.800 0.040 0.000 2.291 39 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 39 Q C 1.111 177.133 176.000 0.037 0.000 0.970 39 Q CA 1.593 57.416 55.803 0.033 0.000 0.876 39 Q CB -0.956 27.799 28.738 0.028 0.000 0.935 39 Q HN 0.733 nan 8.270 nan 0.000 0.455 40 N N -0.824 117.904 118.700 0.046 0.000 2.370 40 N HA 0.227 4.967 4.740 -0.000 0.000 0.198 40 N C 1.273 176.807 175.510 0.041 0.000 1.156 40 N CA 0.895 53.972 53.050 0.045 0.000 0.839 40 N CB 0.031 38.553 38.487 0.058 0.000 0.989 40 N HN 0.759 nan 8.380 nan 0.000 0.468 41 G N -0.003 108.821 108.800 0.041 0.000 2.189 41 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 41 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 41 G C -0.048 174.872 174.900 0.034 0.000 0.975 41 G CA 0.637 45.758 45.100 0.034 0.000 0.644 41 G HN 0.409 nan 8.290 nan 0.000 0.537 42 M N 1.682 121.314 119.600 0.053 0.000 2.423 42 M HA 0.379 4.859 4.480 -0.000 0.000 0.335 42 M C -2.118 174.258 176.300 0.127 0.000 1.177 42 M CA -2.119 53.215 55.300 0.057 0.000 1.038 42 M CB 1.491 34.126 32.600 0.058 0.000 1.641 42 M HN -0.090 nan 8.290 nan 0.000 0.455 43 P HA 0.080 nan 4.420 nan 0.000 0.264 43 P C -1.109 176.360 177.300 0.282 0.000 1.193 43 P CA 0.048 63.264 63.100 0.194 0.000 0.763 43 P CB 0.360 32.171 31.700 0.184 0.000 0.810 44 A N 5.303 128.243 122.820 0.200 0.000 2.304 44 A HA 0.579 4.899 4.320 -0.000 0.000 0.301 44 A C 0.221 177.932 177.584 0.213 0.000 1.132 44 A CA -0.820 51.329 52.037 0.186 0.000 0.819 44 A CB 0.373 19.404 19.000 0.051 0.000 1.094 44 A HN 0.669 nan 8.150 nan 0.000 0.492 45 W N 0.487 121.815 121.300 0.047 0.000 2.166 45 W HA 0.491 5.151 4.660 -0.000 0.000 0.364 45 W C -0.351 176.206 176.519 0.064 0.000 1.344 45 W CA -0.310 57.061 57.345 0.044 0.000 1.471 45 W CB -0.478 28.974 29.460 -0.014 0.000 1.220 45 W HN 0.848 nan 8.180 nan 0.000 0.666 46 D N 0.519 121.022 120.400 0.172 0.000 2.697 46 D HA -0.215 4.425 4.640 -0.000 0.000 0.238 46 D C -0.995 175.219 176.300 -0.144 0.000 1.152 46 D CA 1.410 55.403 54.000 -0.011 0.000 0.666 46 D CB -0.955 39.552 40.800 -0.488 0.000 1.037 46 D HN 0.596 nan 8.370 nan 0.000 0.423 47 S N -0.281 115.385 115.700 -0.057 0.000 2.526 47 S HA 0.830 5.300 4.470 -0.000 0.000 0.293 47 S C -0.757 173.781 174.600 -0.103 0.000 1.092 47 S CA -0.162 57.984 58.200 -0.090 0.000 0.980 47 S CB 1.896 65.072 63.200 -0.041 0.000 1.048 47 S HN 0.180 nan 8.310 nan 0.000 0.483 48 T N 2.441 116.915 114.554 -0.133 0.000 2.971 48 T HA 0.738 5.088 4.350 -0.000 0.000 0.304 48 T C -0.396 174.221 174.700 -0.138 0.000 1.038 48 T CA -0.679 61.327 62.100 -0.156 0.000 1.007 48 T CB 1.555 70.308 68.868 -0.193 0.000 1.055 48 T HN 0.907 nan 8.240 nan 0.000 0.451 49 G N 2.030 110.743 108.800 -0.145 0.000 2.706 49 G HA2 0.759 4.719 3.960 -0.000 0.000 0.297 49 G HA3 0.759 4.719 3.960 -0.000 0.000 0.297 49 G C -1.559 173.258 174.900 -0.139 0.000 1.403 49 G CA -0.905 44.117 45.100 -0.131 0.000 0.954 49 G HN 0.636 nan 8.290 nan 0.000 0.500 50 R N -0.061 120.368 120.500 -0.117 0.000 2.799 50 R HA 0.802 5.142 4.340 -0.000 0.000 0.270 50 R C -1.396 174.849 176.300 -0.092 0.000 1.010 50 R CA -0.927 55.121 56.100 -0.087 0.000 0.916 50 R CB 2.512 32.796 30.300 -0.028 0.000 1.228 50 R HN 0.476 nan 8.270 nan 0.000 0.469 51 T N 1.825 116.323 114.554 -0.092 0.000 2.971 51 T HA 0.490 4.840 4.350 -0.000 0.000 0.304 51 T C -1.305 173.385 174.700 -0.016 0.000 1.038 51 T CA -0.654 61.391 62.100 -0.091 0.000 1.007 51 T CB 1.319 70.080 68.868 -0.179 0.000 1.055 51 T HN 0.080 nan 8.240 nan 0.000 0.451 52 L N 2.414 123.655 121.223 0.030 0.000 2.354 52 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 52 L C -0.635 176.298 176.870 0.105 0.000 1.005 52 L CA -1.153 53.725 54.840 0.063 0.000 0.819 52 L CB 0.963 43.022 42.059 0.000 0.000 1.311 52 L HN 0.643 nan 8.230 nan 0.000 0.423 53 Y N 1.137 121.418 120.300 -0.030 0.000 2.377 53 Y HA 0.347 4.897 4.550 -0.000 0.000 0.330 53 Y C 1.221 177.063 175.900 -0.095 0.000 1.108 53 Y CA -0.014 57.984 58.100 -0.171 0.000 1.308 53 Y CB 1.444 39.736 38.460 -0.281 0.000 1.216 53 Y HN 0.769 nan 8.280 nan 0.000 0.518 54 A N 5.534 128.027 122.820 -0.546 0.000 2.125 54 A HA -0.082 4.237 4.320 -0.000 0.000 0.219 54 A C 0.752 178.148 177.584 -0.312 0.000 1.156 54 A CA 1.016 52.826 52.037 -0.378 0.000 0.671 54 A CB -0.446 18.337 19.000 -0.361 0.000 0.794 54 A HN 0.674 nan 8.150 nan 0.000 0.459 55 K N 0.814 120.979 120.400 -0.392 0.000 2.206 55 K HA 0.383 4.703 4.320 -0.000 0.000 0.264 55 K C -2.841 173.853 176.600 0.156 0.000 0.967 55 K CA -2.191 54.060 56.287 -0.060 0.000 0.844 55 K CB 1.636 34.161 32.500 0.042 0.000 1.099 55 K HN 0.115 nan 8.250 nan 0.000 0.441 56 P HA 0.043 nan 4.420 nan 0.000 0.274 56 P C -0.642 176.903 177.300 0.408 0.000 1.231 56 P CA -0.495 62.755 63.100 0.250 0.000 0.790 56 P CB 1.116 32.946 31.700 0.217 0.000 0.951 57 V N 1.262 121.382 119.914 0.342 0.000 2.555 57 V HA 0.340 4.460 4.120 -0.000 0.000 0.302 57 V C -0.392 175.742 176.094 0.066 0.000 1.038 57 V CA -0.834 61.627 62.300 0.267 0.000 0.887 57 V CB 1.092 33.042 31.823 0.213 0.000 0.991 57 V HN 0.628 nan 8.190 nan 0.000 0.434 58 H N 4.281 123.095 119.070 -0.427 0.000 3.004 58 H HA 0.301 4.857 4.556 -0.000 0.000 0.267 58 H C 0.632 175.730 175.328 -0.382 0.000 1.165 58 H CA -0.420 55.020 56.048 -1.014 0.000 1.450 58 H CB 1.414 30.456 29.762 -1.201 0.000 1.488 58 H HN 0.787 nan 8.280 nan 0.000 0.478 59 I N 6.524 127.018 120.570 -0.126 0.000 2.852 59 I HA -0.006 4.164 4.170 -0.000 0.000 0.264 59 I C -0.208 176.010 176.117 0.168 0.000 1.179 59 I CA 0.468 61.812 61.300 0.073 0.000 1.480 59 I CB 0.195 38.294 38.000 0.164 0.000 1.111 59 I HN 0.566 nan 8.210 nan 0.000 0.441 60 W N -0.593 120.567 121.300 -0.233 0.000 3.153 60 W HA 0.403 5.063 4.660 0.000 0.000 0.316 60 W C -1.969 174.394 176.519 -0.261 0.000 1.255 60 W CA -1.336 55.884 57.345 -0.208 0.000 1.192 60 W CB 0.343 29.773 29.460 -0.050 0.000 1.400 60 W HN -0.115 nan 8.180 nan 0.000 0.568 61 D N 2.497 122.815 120.400 -0.136 0.000 2.408 61 D HA 0.300 4.940 4.640 -0.000 0.000 0.243 61 D C 0.883 177.133 176.300 -0.083 0.000 1.075 61 D CA -0.460 53.401 54.000 -0.232 0.000 0.832 61 D CB 1.815 42.526 40.800 -0.148 0.000 1.162 61 D HN 0.410 nan 8.370 nan 0.000 0.515 62 M N 2.468 121.868 119.600 -0.333 0.000 2.296 62 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 62 M C 1.046 177.384 176.300 0.064 0.000 1.064 62 M CA 1.346 56.599 55.300 -0.079 0.000 1.109 62 M CB 0.190 32.670 32.600 -0.200 0.000 1.396 62 M HN 0.436 nan 8.290 nan 0.000 0.430 63 T N -0.359 114.209 114.554 0.022 0.000 2.701 63 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 63 T C 1.683 176.420 174.700 0.062 0.000 1.040 63 T CA 2.110 64.238 62.100 0.046 0.000 1.147 63 T CB -0.489 68.403 68.868 0.040 0.000 0.865 63 T HN 0.615 nan 8.240 nan 0.000 0.426 64 T N -1.306 113.285 114.554 0.062 0.000 3.065 64 T HA 0.372 4.722 4.350 -0.000 0.000 0.252 64 T C 1.797 176.551 174.700 0.090 0.000 1.099 64 T CA 0.897 63.035 62.100 0.063 0.000 1.063 64 T CB -0.145 68.749 68.868 0.044 0.000 0.948 64 T HN 0.542 nan 8.240 nan 0.000 0.506 65 G N 1.878 110.765 108.800 0.145 0.000 2.155 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 65 G C 0.216 175.220 174.900 0.172 0.000 0.983 65 G CA 0.525 45.741 45.100 0.194 0.000 0.676 65 G HN 1.096 nan 8.290 nan 0.000 0.528 66 T N -1.948 112.692 114.554 0.144 0.000 2.909 66 T HA 0.656 5.006 4.350 -0.000 0.000 0.289 66 T C 0.198 174.994 174.700 0.161 0.000 1.005 66 T CA -0.139 62.024 62.100 0.106 0.000 1.084 66 T CB 2.730 71.626 68.868 0.046 0.000 0.975 66 T HN 1.563 nan 8.240 nan 0.000 0.509 67 V N 0.494 120.488 119.914 0.134 0.000 2.680 67 V HA 0.849 4.969 4.120 -0.000 0.000 0.309 67 V C -0.142 176.047 176.094 0.158 0.000 1.052 67 V CA -1.016 61.396 62.300 0.186 0.000 0.908 67 V CB 1.176 33.099 31.823 0.166 0.000 1.001 67 V HN 1.387 nan 8.190 nan 0.000 0.431 68 A N 4.241 127.180 122.820 0.198 0.000 2.322 68 A HA 0.772 5.092 4.320 -0.000 0.000 0.269 68 A C 0.341 178.107 177.584 0.303 0.000 1.094 68 A CA -0.247 51.905 52.037 0.193 0.000 0.807 68 A CB 0.696 19.798 19.000 0.170 0.000 1.047 68 A HN 1.098 nan 8.150 nan 0.000 0.487 69 S N 0.204 116.011 115.700 0.179 0.000 2.525 69 S HA 0.751 5.221 4.470 -0.000 0.000 0.290 69 S C -0.680 174.010 174.600 0.151 0.000 1.152 69 S CA -0.238 58.023 58.200 0.101 0.000 1.072 69 S CB 0.464 63.641 63.200 -0.039 0.000 1.027 69 S HN 0.724 nan 8.310 nan 0.000 0.500 70 F N -0.002 119.983 119.950 0.059 0.000 2.664 70 F HA 0.836 5.363 4.527 -0.000 0.000 0.317 70 F C -0.738 174.964 175.800 -0.163 0.000 1.108 70 F CA -1.012 56.907 58.000 -0.134 0.000 0.957 70 F CB 1.364 40.303 39.000 -0.102 0.000 1.365 70 F HN 0.498 nan 8.300 nan 0.000 0.475 71 E N 0.517 120.649 120.200 -0.113 0.000 2.335 71 E HA 0.463 4.813 4.350 -0.000 0.000 0.280 71 E C -1.993 174.510 176.600 -0.162 0.000 0.918 71 E CA -0.591 55.726 56.400 -0.138 0.000 0.765 71 E CB 2.566 32.148 29.700 -0.197 0.000 1.218 71 E HN 0.927 nan 8.360 nan 0.000 0.425 72 T N 2.833 117.379 114.554 -0.013 0.000 2.909 72 T HA 0.647 4.997 4.350 -0.000 0.000 0.299 72 T C -1.392 173.367 174.700 0.098 0.000 1.073 72 T CA -0.530 61.631 62.100 0.102 0.000 0.999 72 T CB 1.016 70.023 68.868 0.231 0.000 1.098 72 T HN 0.454 nan 8.240 nan 0.000 0.477 73 R N 2.442 123.078 120.500 0.228 0.000 2.621 73 R HA 0.741 5.081 4.340 -0.000 0.000 0.284 73 R C -1.397 175.176 176.300 0.454 0.000 0.998 73 R CA -0.733 55.461 56.100 0.156 0.000 0.895 73 R CB 1.699 32.030 30.300 0.052 0.000 1.195 73 R HN 0.649 nan 8.270 nan 0.000 0.450 74 F N -1.268 118.821 119.950 0.231 0.000 2.713 74 F HA 0.688 5.215 4.527 -0.000 0.000 0.311 74 F C -1.081 174.850 175.800 0.218 0.000 1.141 74 F CA -1.065 57.109 58.000 0.290 0.000 0.939 74 F CB 1.647 40.791 39.000 0.240 0.000 1.325 74 F HN 0.397 nan 8.300 nan 0.000 0.453 75 S N 1.459 117.453 115.700 0.489 0.000 2.538 75 S HA 0.899 5.369 4.470 -0.000 0.000 0.288 75 S C -1.212 173.721 174.600 0.556 0.000 1.108 75 S CA -0.575 57.827 58.200 0.336 0.000 0.971 75 S CB 1.864 65.197 63.200 0.223 0.000 1.041 75 S HN 1.289 nan 8.310 nan 0.000 0.483 76 F N -0.665 119.447 119.950 0.269 0.000 2.726 76 F HA 0.929 5.456 4.527 -0.000 0.000 0.324 76 F C -0.819 175.154 175.800 0.288 0.000 1.140 76 F CA -0.784 57.364 58.000 0.246 0.000 0.964 76 F CB 1.180 40.265 39.000 0.141 0.000 1.399 76 F HN 0.828 nan 8.300 nan 0.000 0.491 77 S N 0.720 116.620 115.700 0.332 0.000 2.536 77 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 77 S C -1.591 173.197 174.600 0.314 0.000 1.134 77 S CA -0.653 57.687 58.200 0.234 0.000 0.897 77 S CB 1.451 64.853 63.200 0.337 0.000 1.094 77 S HN 0.819 nan 8.310 nan 0.000 0.473 78 I N 2.033 122.769 120.570 0.276 0.000 2.418 78 I HA 0.447 4.616 4.170 -0.000 0.000 0.287 78 I C -0.292 175.890 176.117 0.108 0.000 1.008 78 I CA -0.321 61.089 61.300 0.183 0.000 1.104 78 I CB 1.875 40.040 38.000 0.276 0.000 1.264 78 I HN 0.772 nan 8.210 nan 0.000 0.438 79 E N 6.330 126.550 120.200 0.034 0.000 2.145 79 E HA 0.338 4.688 4.350 -0.000 0.000 0.270 79 E C -1.095 175.500 176.600 -0.007 0.000 0.906 79 E CA -0.596 55.816 56.400 0.019 0.000 0.761 79 E CB 1.288 30.995 29.700 0.011 0.000 1.116 79 E HN 0.512 nan 8.360 nan 0.000 0.408 80 Q N 5.349 125.151 119.800 0.003 0.000 2.560 80 Q HA 0.204 4.544 4.340 -0.000 0.000 0.238 80 Q C -1.749 174.225 176.000 -0.043 0.000 1.079 80 Q CA -1.629 54.183 55.803 0.015 0.000 0.866 80 Q CB 1.397 30.167 28.738 0.052 0.000 1.153 80 Q HN 0.474 nan 8.270 nan 0.000 0.530 81 P HA -0.134 nan 4.420 nan 0.000 0.227 81 P C -0.456 176.653 177.300 -0.319 0.000 1.161 81 P CA 0.697 63.622 63.100 -0.291 0.000 0.788 81 P CB 0.335 31.771 31.700 -0.439 0.000 0.822 82 Y N -0.216 120.096 120.300 0.020 0.000 2.299 82 Y HA 0.167 4.717 4.550 -0.000 0.000 0.326 82 Y C 2.217 178.121 175.900 0.007 0.000 1.164 82 Y CA -0.230 57.877 58.100 0.012 0.000 1.234 82 Y CB 0.538 39.003 38.460 0.008 0.000 1.219 82 Y HN -0.288 nan 8.280 nan 0.000 0.497 83 T N 1.507 116.155 114.554 0.158 0.000 2.812 83 T HA 0.044 4.394 4.350 -0.000 0.000 0.264 83 T C 0.984 175.732 174.700 0.078 0.000 1.042 83 T CA 1.495 63.646 62.100 0.085 0.000 1.140 83 T CB -0.140 68.763 68.868 0.058 0.000 0.870 83 T HN 0.713 nan 8.240 nan 0.000 0.445 84 R N 1.454 122.004 120.500 0.084 0.000 2.668 84 R HA 0.671 5.011 4.340 -0.000 0.000 0.272 84 R C -3.050 173.242 176.300 -0.014 0.000 1.019 84 R CA -1.930 54.190 56.100 0.032 0.000 0.894 84 R CB -0.173 nan 30.300 nan 0.000 1.228 84 R HN 0.129 nan 8.270 nan 0.000 0.460 85 P HA 0.468 nan 4.420 nan 0.000 0.323 85 P C -0.519 176.801 177.300 0.033 0.000 1.309 85 P CA -0.602 62.480 63.100 -0.029 0.000 0.739 85 P CB 0.448 32.101 31.700 -0.079 0.000 1.454 86 L N 1.712 122.977 121.223 0.070 0.000 2.485 86 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 86 L C -1.752 175.216 176.870 0.164 0.000 1.207 86 L CA -1.174 53.747 54.840 0.135 0.000 0.855 86 L CB -0.925 41.256 42.059 0.203 0.000 1.114 86 L HN 0.320 nan 8.230 nan 0.000 0.485 87 P HA 0.430 nan 4.420 nan 0.000 0.274 87 P C -1.470 175.969 177.300 0.232 0.000 1.237 87 P CA -0.440 62.772 63.100 0.186 0.000 0.793 87 P CB 1.372 33.172 31.700 0.166 0.000 0.977 88 A N 0.786 123.721 122.820 0.191 0.000 2.586 88 A HA 0.413 4.733 4.320 -0.000 0.000 0.291 88 A C -0.222 177.507 177.584 0.243 0.000 1.062 88 A CA -0.451 51.695 52.037 0.183 0.000 0.666 88 A CB 0.663 19.616 19.000 -0.079 0.000 1.281 88 A HN 0.471 nan 8.150 nan 0.000 0.421 89 D N -0.469 120.080 120.400 0.247 0.000 2.469 89 D HA 0.417 5.057 4.640 -0.000 0.000 0.240 89 D C 0.807 177.239 176.300 0.220 0.000 1.087 89 D CA 1.584 55.703 54.000 0.198 0.000 0.876 89 D CB 1.478 42.356 40.800 0.131 0.000 1.160 89 D HN 1.436 nan 8.370 nan 0.000 0.497 90 G N 0.832 109.779 108.800 0.245 0.000 2.347 90 G HA2 0.237 4.197 3.960 -0.000 0.000 0.341 90 G HA3 0.237 4.197 3.960 -0.000 0.000 0.341 90 G C -1.840 173.056 174.900 -0.007 0.000 1.287 90 G CA -0.471 44.773 45.100 0.239 0.000 0.984 90 G HN 0.182 nan 8.290 nan 0.000 0.526 91 L N -2.290 118.985 121.223 0.087 0.000 2.376 91 L HA 1.004 5.344 4.340 -0.000 0.000 0.258 91 L C -0.221 176.713 176.870 0.106 0.000 1.013 91 L CA -1.290 53.534 54.840 -0.027 0.000 0.822 91 L CB 2.081 44.074 42.059 -0.109 0.000 1.388 91 L HN 1.300 nan 8.230 nan 0.000 0.413 92 V N -0.272 119.673 119.914 0.052 0.000 3.049 92 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 92 V C -1.036 175.162 176.094 0.174 0.000 1.148 92 V CA -0.484 61.913 62.300 0.161 0.000 0.990 92 V CB 1.673 33.542 31.823 0.075 0.000 1.039 92 V HN 0.874 nan 8.190 nan 0.000 0.430 93 F N 5.359 125.403 119.950 0.156 0.000 2.427 93 F HA 0.890 5.417 4.527 -0.000 0.000 0.346 93 F C -0.895 175.024 175.800 0.199 0.000 1.120 93 F CA -1.284 56.754 58.000 0.064 0.000 1.033 93 F CB 1.264 40.398 39.000 0.223 0.000 1.126 93 F HN 0.595 nan 8.300 nan 0.000 0.462 94 F N 4.304 123.707 119.950 -0.912 0.000 2.643 94 F HA 0.836 5.363 4.527 -0.000 0.000 0.314 94 F C -1.805 173.551 175.800 -0.741 0.000 1.096 94 F CA -1.767 55.816 58.000 -0.695 0.000 0.953 94 F CB 1.669 40.420 39.000 -0.414 0.000 1.345 94 F HN 0.365 nan 8.300 nan 0.000 0.468 95 M N 1.607 121.006 119.600 -0.335 0.000 2.393 95 M HA 0.757 5.237 4.480 -0.000 0.000 0.299 95 M C -0.355 175.942 176.300 -0.006 0.000 1.103 95 M CA -0.475 54.660 55.300 -0.276 0.000 0.910 95 M CB 2.353 34.813 32.600 -0.233 0.000 1.659 95 M HN 1.129 nan 8.290 nan 0.000 0.445 96 G N 1.954 110.770 108.800 0.027 0.000 2.554 96 G HA2 0.639 4.599 3.960 -0.000 0.000 0.306 96 G HA3 0.639 4.599 3.960 -0.000 0.000 0.306 96 G C -3.477 171.478 174.900 0.091 0.000 1.320 96 G CA -0.954 44.204 45.100 0.095 0.000 0.800 96 G HN 0.312 nan 8.290 nan 0.000 0.481 97 P HA 0.200 nan 4.420 nan 0.000 0.266 97 P C 0.630 177.975 177.300 0.075 0.000 1.193 97 P CA 0.182 63.338 63.100 0.093 0.000 0.770 97 P CB 0.412 32.160 31.700 0.081 0.000 0.836 98 T N -0.216 114.380 114.554 0.070 0.000 2.860 98 T HA 0.183 4.533 4.350 -0.000 0.000 0.299 98 T C 0.190 174.901 174.700 0.018 0.000 1.045 98 T CA -0.689 61.437 62.100 0.044 0.000 1.071 98 T CB 0.030 68.920 68.868 0.036 0.000 0.985 98 T HN 0.351 nan 8.240 nan 0.000 0.537 99 K N -0.168 120.235 120.400 0.004 0.000 3.150 99 K HA -0.138 4.182 4.320 -0.000 0.000 0.267 99 K C 0.328 176.927 176.600 -0.002 0.000 1.028 99 K CA 0.972 57.253 56.287 -0.010 0.000 0.753 99 K CB -2.581 29.904 32.500 -0.024 0.000 1.288 99 K HN 1.096 nan 8.250 nan 0.000 0.473 100 S N -0.530 115.179 115.700 0.015 0.000 2.646 100 S HA 0.678 5.148 4.470 -0.000 0.000 0.276 100 S C 0.210 174.805 174.600 -0.008 0.000 1.222 100 S CA -0.864 57.343 58.200 0.011 0.000 1.014 100 S CB 2.477 65.699 63.200 0.037 0.000 0.991 100 S HN 0.114 nan 8.310 nan 0.000 0.533 101 K N 0.635 121.015 120.400 -0.033 0.000 2.295 101 K HA 0.580 4.900 4.320 -0.000 0.000 0.239 101 K C -2.910 173.638 176.600 -0.087 0.000 0.991 101 K CA -2.330 53.926 56.287 -0.052 0.000 0.845 101 K CB 0.766 33.235 32.500 -0.051 0.000 1.197 101 K HN 0.412 nan 8.250 nan 0.000 0.441 102 P HA 0.018 nan 4.420 nan 0.000 0.266 102 P C -0.720 176.491 177.300 -0.147 0.000 1.195 102 P CA 0.273 63.284 63.100 -0.149 0.000 0.768 102 P CB 0.652 32.271 31.700 -0.135 0.000 0.838 103 A N 2.672 125.379 122.820 -0.188 0.000 3.778 103 A HA 0.357 4.677 4.320 -0.000 0.000 0.156 103 A C 0.069 177.575 177.584 -0.131 0.000 1.681 103 A CA 0.052 52.000 52.037 -0.148 0.000 1.240 103 A CB -0.189 18.708 19.000 -0.172 0.000 1.750 103 A HN 0.420 nan 8.150 nan 0.000 0.675 104 Q N 0.065 119.803 119.800 -0.103 0.000 2.340 104 Q HA 0.449 4.789 4.340 -0.000 0.000 0.249 104 Q C 0.521 176.508 176.000 -0.022 0.000 0.957 104 Q CA 0.555 56.326 55.803 -0.053 0.000 0.882 104 Q CB 0.984 29.695 28.738 -0.046 0.000 1.235 104 Q HN 0.787 nan 8.270 nan 0.000 0.439 105 G N 0.783 109.482 108.800 -0.169 0.000 2.582 105 G HA2 0.316 4.276 3.960 -0.000 0.000 0.232 105 G HA3 0.316 4.276 3.960 -0.000 0.000 0.232 105 G C -0.693 174.128 174.900 -0.131 0.000 1.458 105 G CA -0.070 44.855 45.100 -0.293 0.000 1.062 105 G HN 0.636 nan 8.290 nan 0.000 0.566 106 Y N -1.493 118.837 120.300 0.051 0.000 2.896 106 Y HA -0.314 4.236 4.550 -0.000 0.000 0.466 106 Y C 2.417 178.325 175.900 0.014 0.000 1.196 106 Y CA 0.804 58.913 58.100 0.015 0.000 2.514 106 Y CB -1.668 36.803 38.460 0.019 0.000 1.231 106 Y HN 0.807 nan 8.280 nan 0.000 0.632 107 G N -1.268 107.641 108.800 0.183 0.000 2.501 107 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 107 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 107 G C 0.870 175.853 174.900 0.139 0.000 1.114 107 G CA 1.318 46.522 45.100 0.173 0.000 0.757 107 G HN 0.560 nan 8.290 nan 0.000 0.559 108 Y N -0.287 120.203 120.300 0.317 0.000 2.490 108 Y HA 0.328 4.878 4.550 -0.000 0.000 0.281 108 Y C 1.723 177.658 175.900 0.058 0.000 1.174 108 Y CA -0.710 57.489 58.100 0.165 0.000 1.295 108 Y CB -0.077 38.438 38.460 0.091 0.000 1.062 108 Y HN 0.019 nan 8.280 nan 0.000 0.522 109 L N -0.444 120.850 121.223 0.117 0.000 4.312 109 L HA -0.379 3.961 4.340 -0.000 0.000 0.427 109 L C 1.475 178.251 176.870 -0.157 0.000 1.149 109 L CA 0.899 55.726 54.840 -0.022 0.000 0.978 109 L CB -2.049 40.006 42.059 -0.006 0.000 1.963 109 L HN 0.523 nan 8.230 nan 0.000 0.970 110 G N 0.183 108.898 108.800 -0.141 0.000 2.162 110 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 110 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 110 G C 0.537 175.187 174.900 -0.416 0.000 0.976 110 G CA 0.607 45.559 45.100 -0.247 0.000 0.655 110 G HN 0.850 nan 8.290 nan 0.000 0.533 111 I N -4.557 115.696 120.570 -0.529 0.000 4.327 111 I HA 0.653 4.823 4.170 -0.000 0.000 0.331 111 I C 0.094 175.615 176.117 -0.993 0.000 1.348 111 I CA -0.567 60.197 61.300 -0.894 0.000 1.152 111 I CB 0.289 37.510 38.000 -1.298 0.000 1.151 111 I HN -0.069 nan 8.210 nan 0.000 0.410 112 F N 1.111 120.870 119.950 -0.317 0.000 2.620 112 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 112 F C 0.896 176.518 175.800 -0.297 0.000 1.069 112 F CA -1.002 56.743 58.000 -0.425 0.000 0.953 112 F CB 1.069 39.798 39.000 -0.452 0.000 1.322 112 F HN -0.233 nan 8.300 nan 0.000 0.479 113 N N 0.228 118.925 118.700 -0.005 0.000 2.348 113 N HA 0.069 4.809 4.740 -0.000 0.000 0.183 113 N C -0.567 174.590 175.510 -0.589 0.000 1.094 113 N CA 0.355 53.275 53.050 -0.216 0.000 0.885 113 N CB 0.205 38.688 38.487 -0.007 0.000 1.065 113 N HN 0.732 nan 8.380 nan 0.000 0.472 114 N N -1.358 117.053 118.700 -0.482 0.000 3.243 114 N HA 0.125 4.865 4.740 -0.000 0.000 0.280 114 N C -0.222 175.153 175.510 -0.225 0.000 1.545 114 N CA -0.587 52.181 53.050 -0.469 0.000 0.854 114 N CB 0.399 38.797 38.487 -0.149 0.000 1.612 114 N HN -0.187 nan 8.380 nan 0.000 0.577 115 S N -3.465 112.183 115.700 -0.087 0.000 2.597 115 S HA 0.318 4.788 4.470 -0.000 0.000 0.224 115 S C 0.577 175.063 174.600 -0.190 0.000 0.955 115 S CA -0.158 57.876 58.200 -0.277 0.000 0.933 115 S CB -1.055 62.003 63.200 -0.237 0.000 0.788 115 S HN 0.889 nan 8.310 nan 0.000 0.488 116 K N 1.376 121.719 120.400 -0.094 0.000 2.144 116 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 116 K C -0.204 176.373 176.600 -0.038 0.000 1.005 116 K CA -0.868 55.389 56.287 -0.049 0.000 0.932 116 K CB 0.122 32.609 32.500 -0.020 0.000 1.021 116 K HN 0.565 nan 8.250 nan 0.000 0.462 117 Q N 1.949 121.725 119.800 -0.040 0.000 2.323 117 Q HA 0.113 4.453 4.340 -0.000 0.000 0.257 117 Q C -1.175 174.841 176.000 0.026 0.000 1.022 117 Q CA -0.202 55.591 55.803 -0.017 0.000 0.919 117 Q CB 0.593 29.314 28.738 -0.028 0.000 1.220 117 Q HN 0.717 nan 8.270 nan 0.000 0.427 118 D N 4.195 124.656 120.400 0.101 0.000 2.469 118 D HA 0.132 4.772 4.640 -0.000 0.000 0.251 118 D C 0.066 176.399 176.300 0.054 0.000 1.173 118 D CA -0.306 53.689 54.000 -0.008 0.000 0.882 118 D CB 0.871 41.514 40.800 -0.261 0.000 1.129 118 D HN 0.746 nan 8.370 nan 0.000 0.549 119 N N 1.325 120.048 118.700 0.040 0.000 2.503 119 N HA -0.154 4.586 4.740 -0.000 0.000 0.189 119 N C 1.365 176.911 175.510 0.059 0.000 1.048 119 N CA 0.331 53.421 53.050 0.067 0.000 0.905 119 N CB 0.331 38.844 38.487 0.043 0.000 0.951 119 N HN 0.205 nan 8.380 nan 0.000 0.446 120 S N -0.324 115.365 115.700 -0.020 0.000 2.453 120 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 120 S C 1.368 175.964 174.600 -0.006 0.000 1.005 120 S CA 0.553 58.721 58.200 -0.053 0.000 0.949 120 S CB -0.082 63.026 63.200 -0.153 0.000 0.774 120 S HN 0.334 nan 8.310 nan 0.000 0.510 121 Y N 1.511 121.851 120.300 0.067 0.000 2.224 121 Y HA -0.007 4.543 4.550 -0.000 0.000 0.289 121 Y C 1.508 177.461 175.900 0.089 0.000 1.146 121 Y CA 1.058 59.216 58.100 0.097 0.000 1.182 121 Y CB -0.444 38.138 38.460 0.204 0.000 0.983 121 Y HN 0.318 nan 8.280 nan 0.000 0.524 122 Q N 0.222 120.179 119.800 0.262 0.000 2.453 122 Q HA -0.200 4.140 4.340 -0.000 0.000 0.294 122 Q C -0.614 175.491 176.000 0.175 0.000 1.295 122 Q CA 0.857 56.773 55.803 0.188 0.000 0.853 122 Q CB -2.288 26.545 28.738 0.160 0.000 1.193 122 Q HN 0.259 nan 8.270 nan 0.000 0.461 123 T N 0.854 115.528 114.554 0.199 0.000 2.824 123 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 123 T C -0.865 173.923 174.700 0.147 0.000 0.993 123 T CA -0.673 61.501 62.100 0.124 0.000 0.967 123 T CB 1.552 70.407 68.868 -0.022 0.000 0.960 123 T HN 0.254 nan 8.240 nan 0.000 0.441 124 L N 2.934 124.219 121.223 0.104 0.000 2.341 124 L HA 0.895 5.235 4.340 -0.000 0.000 0.278 124 L C -0.181 176.763 176.870 0.123 0.000 1.005 124 L CA 0.029 54.945 54.840 0.126 0.000 0.818 124 L CB 1.270 43.394 42.059 0.108 0.000 1.259 124 L HN 0.776 nan 8.230 nan 0.000 0.418 125 G N 3.563 112.468 108.800 0.175 0.000 2.667 125 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 125 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 125 G C -1.989 173.049 174.900 0.231 0.000 1.377 125 G CA -0.555 44.656 45.100 0.185 0.000 0.964 125 G HN 0.447 nan 8.290 nan 0.000 0.493 126 V N 1.902 121.996 119.914 0.301 0.000 2.326 126 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 126 V C 0.075 176.194 176.094 0.043 0.000 1.015 126 V CA -0.713 61.708 62.300 0.202 0.000 0.823 126 V CB 0.705 32.731 31.823 0.339 0.000 1.009 126 V HN 0.931 nan 8.190 nan 0.000 0.436 127 E N 3.995 124.126 120.200 -0.114 0.000 2.248 127 E HA 0.649 4.999 4.350 -0.000 0.000 0.272 127 E C -1.464 174.795 176.600 -0.569 0.000 1.008 127 E CA -0.711 55.596 56.400 -0.156 0.000 0.856 127 E CB 1.557 31.277 29.700 0.033 0.000 1.120 127 E HN 0.406 nan 8.360 nan 0.000 0.397 128 F N 1.263 121.285 119.950 0.120 0.000 2.564 128 F HA 0.212 4.739 4.527 -0.000 0.000 0.361 128 F C -0.343 175.540 175.800 0.138 0.000 1.161 128 F CA -0.950 57.160 58.000 0.183 0.000 1.198 128 F CB 1.112 40.184 39.000 0.119 0.000 1.424 128 F HN 0.429 nan 8.300 nan 0.000 0.517 129 D N 1.398 121.808 120.400 0.018 0.000 2.312 129 D HA 0.133 4.773 4.640 -0.000 0.000 0.252 129 D C 1.065 177.298 176.300 -0.113 0.000 1.150 129 D CA 0.254 54.174 54.000 -0.133 0.000 0.870 129 D CB 1.522 42.011 40.800 -0.519 0.000 1.153 129 D HN 0.549 nan 8.370 nan 0.000 0.457 130 T N 0.750 115.345 114.554 0.068 0.000 3.054 130 T HA 0.190 4.540 4.350 -0.000 0.000 0.255 130 T C 0.339 175.119 174.700 0.134 0.000 1.035 130 T CA -0.427 61.726 62.100 0.089 0.000 0.941 130 T CB -0.036 68.939 68.868 0.179 0.000 1.026 130 T HN 0.222 nan 8.240 nan 0.000 0.533 131 F N 1.671 121.614 119.950 -0.010 0.000 2.540 131 F HA 0.666 5.193 4.527 -0.000 0.000 0.317 131 F C -0.436 175.336 175.800 -0.047 0.000 1.104 131 F CA -1.245 56.741 58.000 -0.024 0.000 0.913 131 F CB 2.356 41.344 39.000 -0.019 0.000 1.170 131 F HN -0.066 nan 8.300 nan 0.000 0.450 132 S N 4.802 119.971 115.700 -0.884 0.000 2.399 132 S HA 0.375 4.845 4.470 -0.000 0.000 0.301 132 S C -0.400 173.789 174.600 -0.684 0.000 1.093 132 S CA -0.457 57.396 58.200 -0.578 0.000 1.077 132 S CB -0.533 62.401 63.200 -0.443 0.000 0.980 132 S HN 0.734 nan 8.310 nan 0.000 0.494 133 N N 2.894 121.283 118.700 -0.519 0.000 2.413 133 N HA 0.378 5.118 4.740 -0.000 0.000 0.266 133 N C 1.642 176.732 175.510 -0.699 0.000 1.238 133 N CA 0.154 52.767 53.050 -0.728 0.000 0.972 133 N CB 0.168 37.692 38.487 -1.606 0.000 1.210 133 N HN 0.663 nan 8.380 nan 0.000 0.547 134 Q N -0.088 119.356 119.800 -0.593 0.000 2.234 134 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 134 Q C 1.426 177.350 176.000 -0.127 0.000 0.980 134 Q CA 2.292 57.945 55.803 -0.250 0.000 0.869 134 Q CB -1.245 27.442 28.738 -0.084 0.000 0.912 134 Q HN 0.892 nan 8.270 nan 0.000 0.436 135 W N -0.047 121.258 121.300 0.009 0.000 3.290 135 W HA 0.429 5.089 4.660 -0.000 0.000 0.287 135 W C -0.613 175.899 176.519 -0.011 0.000 1.288 135 W CA -0.529 56.817 57.345 0.001 0.000 1.725 135 W CB 0.346 29.812 29.460 0.010 0.000 1.103 135 W HN 0.022 nan 8.180 nan 0.000 0.670 136 D N 2.501 122.800 120.400 -0.168 0.000 2.332 136 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 136 D C -1.910 174.319 176.300 -0.119 0.000 1.050 136 D CA -1.465 52.494 54.000 -0.068 0.000 0.970 136 D CB 1.109 41.871 40.800 -0.063 0.000 1.141 136 D HN -0.173 nan 8.370 nan 0.000 0.485 137 P HA 0.185 nan 4.420 nan 0.000 0.274 137 P C -2.178 175.036 177.300 -0.143 0.000 1.256 137 P CA -1.118 61.885 63.100 -0.161 0.000 0.795 137 P CB 0.386 31.956 31.700 -0.218 0.000 1.038 138 P HA -0.112 nan 4.420 nan 0.000 0.216 138 P C 0.050 177.299 177.300 -0.085 0.000 1.150 138 P CA 1.538 64.577 63.100 -0.102 0.000 0.837 138 P CB -0.045 31.609 31.700 -0.077 0.000 0.786 139 Q N 0.069 119.835 119.800 -0.057 0.000 2.304 139 Q HA 0.362 4.702 4.340 -0.000 0.000 0.260 139 Q C -0.234 175.808 176.000 0.069 0.000 0.965 139 Q CA -0.083 55.710 55.803 -0.018 0.000 0.898 139 Q CB 0.505 29.240 28.738 -0.005 0.000 1.196 139 Q HN 0.008 nan 8.270 nan 0.000 0.402 140 V N -0.512 119.406 119.914 0.006 0.000 2.971 140 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 140 V C -2.556 173.445 176.094 -0.155 0.000 1.130 140 V CA -2.292 59.998 62.300 -0.017 0.000 0.964 140 V CB 1.738 33.532 31.823 -0.049 0.000 1.029 140 V HN 0.724 nan 8.190 nan 0.000 0.427 141 P HA 0.458 nan 4.420 nan 0.000 0.274 141 P C -1.198 175.899 177.300 -0.337 0.000 1.246 141 P CA 0.184 63.033 63.100 -0.419 0.000 0.795 141 P CB 0.645 31.922 31.700 -0.705 0.000 1.006 142 H N -1.110 117.985 119.070 0.040 0.000 3.012 142 H HA 0.510 5.066 4.556 -0.000 0.000 0.367 142 H C -0.959 174.592 175.328 0.372 0.000 1.211 142 H CA -1.029 55.169 56.048 0.251 0.000 1.139 142 H CB 0.809 30.636 29.762 0.107 0.000 1.838 142 H HN 0.194 nan 8.280 nan 0.000 0.550 143 I N 1.418 122.239 120.570 0.418 0.000 2.440 143 I HA 0.490 4.660 4.170 -0.000 0.000 0.294 143 I C 0.614 176.808 176.117 0.130 0.000 0.995 143 I CA -0.246 61.075 61.300 0.035 0.000 1.306 143 I CB 1.700 39.664 38.000 -0.061 0.000 1.407 143 I HN 0.774 nan 8.210 nan 0.000 0.501 144 G N 6.041 114.853 108.800 0.019 0.000 2.682 144 G HA2 0.663 4.623 3.960 -0.000 0.000 0.300 144 G HA3 0.663 4.623 3.960 -0.000 0.000 0.300 144 G C -1.128 173.811 174.900 0.065 0.000 1.391 144 G CA -0.513 44.656 45.100 0.116 0.000 0.990 144 G HN 0.454 nan 8.290 nan 0.000 0.501 145 I N 2.079 122.705 120.570 0.092 0.000 2.307 145 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 145 I C -0.916 175.268 176.117 0.112 0.000 1.021 145 I CA -0.695 60.671 61.300 0.110 0.000 1.224 145 I CB 1.534 39.603 38.000 0.115 0.000 1.376 145 I HN 0.232 nan 8.210 nan 0.000 0.470 146 D N 6.867 127.350 120.400 0.138 0.000 2.303 146 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 146 D C -0.464 175.927 176.300 0.152 0.000 1.068 146 D CA -0.167 53.915 54.000 0.135 0.000 0.830 146 D CB 2.449 43.380 40.800 0.217 0.000 1.109 146 D HN 0.048 nan 8.370 nan 0.000 0.496 147 V N 3.852 123.822 119.914 0.092 0.000 2.325 147 V HA 0.209 4.329 4.120 -0.000 0.000 0.280 147 V C 0.382 176.521 176.094 0.076 0.000 1.016 147 V CA -0.880 61.480 62.300 0.101 0.000 0.818 147 V CB 0.531 32.400 31.823 0.076 0.000 1.019 147 V HN 0.555 nan 8.190 nan 0.000 0.434 148 N N 1.868 120.662 118.700 0.156 0.000 2.714 148 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 148 N C 0.019 175.484 175.510 -0.076 0.000 1.117 148 N CA 1.581 54.742 53.050 0.184 0.000 0.719 148 N CB -0.570 38.025 38.487 0.181 0.000 1.081 148 N HN 0.835 nan 8.380 nan 0.000 0.557 149 S N -0.964 114.446 115.700 -0.483 0.000 2.558 149 S HA 0.401 4.871 4.470 -0.000 0.000 0.277 149 S C 0.321 174.272 174.600 -1.082 0.000 1.143 149 S CA -0.687 57.001 58.200 -0.853 0.000 0.865 149 S CB 0.919 63.904 63.200 -0.357 0.000 1.102 149 S HN 0.033 nan 8.310 nan 0.000 0.454 150 I N 3.023 122.860 120.570 -1.222 0.000 3.001 150 I HA 0.251 4.421 4.170 -0.000 0.000 0.268 150 I C 1.163 177.039 176.117 -0.402 0.000 1.267 150 I CA 0.800 61.668 61.300 -0.720 0.000 1.472 150 I CB -0.265 37.300 38.000 -0.725 0.000 1.089 150 I HN 0.616 nan 8.210 nan 0.000 0.468 151 R N 1.031 121.302 120.500 -0.380 0.000 2.308 151 R HA 0.242 4.582 4.340 -0.000 0.000 0.325 151 R C -0.104 176.177 176.300 -0.032 0.000 1.161 151 R CA -0.132 55.910 56.100 -0.097 0.000 1.022 151 R CB 0.145 30.405 30.300 -0.066 0.000 1.091 151 R HN 0.214 nan 8.270 nan 0.000 0.497 152 S N 4.447 120.178 115.700 0.050 0.000 2.558 152 S HA -0.056 4.414 4.470 -0.000 0.000 0.287 152 S C 1.632 176.255 174.600 0.039 0.000 1.321 152 S CA -0.171 58.064 58.200 0.058 0.000 1.048 152 S CB 0.468 63.729 63.200 0.101 0.000 0.844 152 S HN 0.747 nan 8.310 nan 0.000 0.512 153 I N -1.822 118.773 120.570 0.042 0.000 3.226 153 I HA 0.364 4.534 4.170 -0.000 0.000 0.277 153 I C 0.461 176.603 176.117 0.042 0.000 1.243 153 I CA 0.474 61.796 61.300 0.037 0.000 1.459 153 I CB 0.080 38.105 38.000 0.042 0.000 1.093 153 I HN 0.260 nan 8.210 nan 0.000 0.453 154 K N 0.436 120.867 120.400 0.052 0.000 2.523 154 K HA 0.580 4.900 4.320 -0.000 0.000 0.257 154 K C -1.227 175.409 176.600 0.059 0.000 0.932 154 K CA -0.377 55.942 56.287 0.053 0.000 0.812 154 K CB 2.353 34.892 32.500 0.065 0.000 1.326 154 K HN 0.023 nan 8.250 nan 0.000 0.433 155 T N 2.178 116.760 114.554 0.046 0.000 2.903 155 T HA 0.553 4.903 4.350 -0.000 0.000 0.299 155 T C -1.853 172.894 174.700 0.079 0.000 1.093 155 T CA -0.462 61.666 62.100 0.046 0.000 1.002 155 T CB 1.503 70.327 68.868 -0.074 0.000 1.127 155 T HN 0.461 nan 8.240 nan 0.000 0.488 156 Q N 2.739 122.624 119.800 0.143 0.000 2.374 156 Q HA 0.442 4.782 4.340 -0.000 0.000 0.250 156 Q C -2.982 173.175 176.000 0.262 0.000 0.918 156 Q CA -1.626 54.285 55.803 0.180 0.000 0.778 156 Q CB 1.778 30.627 28.738 0.184 0.000 1.328 156 Q HN 0.222 nan 8.270 nan 0.000 0.445 157 P HA 0.336 nan 4.420 nan 0.000 0.271 157 P C -1.175 176.247 177.300 0.204 0.000 1.218 157 P CA -0.005 63.213 63.100 0.196 0.000 0.780 157 P CB 0.284 32.050 31.700 0.111 0.000 0.901 158 F N -1.036 118.835 119.950 -0.131 0.000 2.645 158 F HA 0.598 5.125 4.527 -0.000 0.000 0.310 158 F C -1.030 174.649 175.800 -0.201 0.000 1.102 158 F CA -1.514 56.154 58.000 -0.552 0.000 0.952 158 F CB 1.413 39.722 39.000 -1.152 0.000 1.326 158 F HN 0.143 nan 8.300 nan 0.000 0.456 159 Q N 2.249 122.051 119.800 0.005 0.000 2.257 159 Q HA 0.533 4.873 4.340 -0.000 0.000 0.255 159 Q C -1.361 174.694 176.000 0.093 0.000 0.920 159 Q CA -0.990 54.829 55.803 0.027 0.000 0.927 159 Q CB 1.590 30.420 28.738 0.153 0.000 1.229 159 Q HN 0.843 nan 8.270 nan 0.000 0.433 160 L N 3.995 125.179 121.223 -0.064 0.000 2.319 160 L HA 0.225 4.565 4.340 -0.000 0.000 0.280 160 L C -0.711 176.085 176.870 -0.123 0.000 1.099 160 L CA 0.584 55.448 54.840 0.039 0.000 0.828 160 L CB 0.992 43.058 42.059 0.012 0.000 1.150 160 L HN 0.639 nan 8.230 nan 0.000 0.442 161 D N 3.933 124.089 120.400 -0.407 0.000 2.524 161 D HA 0.042 4.682 4.640 -0.000 0.000 0.222 161 D C -0.296 175.897 176.300 -0.179 0.000 1.142 161 D CA -0.280 53.438 54.000 -0.471 0.000 0.973 161 D CB 0.191 40.385 40.800 -1.010 0.000 1.025 161 D HN 0.534 nan 8.370 nan 0.000 0.519 162 N N 0.799 119.455 118.700 -0.073 0.000 2.160 162 N HA -0.108 4.632 4.740 -0.000 0.000 0.283 162 N C 1.362 176.876 175.510 0.006 0.000 1.363 162 N CA 1.603 54.648 53.050 -0.007 0.000 0.848 162 N CB 0.182 38.661 38.487 -0.014 0.000 1.127 162 N HN 0.627 nan 8.380 nan 0.000 0.493 163 G N 1.863 110.693 108.800 0.050 0.000 2.205 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 163 G C -0.074 174.870 174.900 0.073 0.000 0.980 163 G CA 0.203 45.339 45.100 0.060 0.000 0.632 163 G HN 0.634 nan 8.290 nan 0.000 0.533 164 Q N 0.062 119.906 119.800 0.073 0.000 2.260 164 Q HA 0.577 4.917 4.340 -0.000 0.000 0.242 164 Q C 0.579 176.677 176.000 0.164 0.000 0.932 164 Q CA -0.521 55.338 55.803 0.094 0.000 0.891 164 Q CB 1.722 30.486 28.738 0.043 0.000 1.222 164 Q HN 0.255 nan 8.270 nan 0.000 0.453 165 V N 1.266 121.229 119.914 0.081 0.000 2.530 165 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 165 V C 0.048 176.077 176.094 -0.108 0.000 1.048 165 V CA -0.399 61.893 62.300 -0.013 0.000 0.997 165 V CB 0.955 32.716 31.823 -0.104 0.000 0.987 165 V HN 0.811 nan 8.190 nan 0.000 0.477 166 A N 5.033 127.573 122.820 -0.465 0.000 2.337 166 A HA 0.757 5.077 4.320 -0.000 0.000 0.329 166 A C -0.359 176.908 177.584 -0.528 0.000 1.146 166 A CA -0.821 50.741 52.037 -0.792 0.000 0.800 166 A CB 0.819 18.942 19.000 -1.463 0.000 1.220 166 A HN 0.744 nan 8.150 nan 0.000 0.472 167 N N 0.554 119.020 118.700 -0.389 0.000 2.400 167 N HA 0.558 5.298 4.740 -0.000 0.000 0.288 167 N C -1.167 174.156 175.510 -0.311 0.000 1.024 167 N CA -0.209 52.688 53.050 -0.256 0.000 0.894 167 N CB 1.920 40.315 38.487 -0.154 0.000 1.173 167 N HN 0.315 nan 8.380 nan 0.000 0.487 168 V N 1.731 121.405 119.914 -0.401 0.000 2.604 168 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 168 V C -0.310 175.556 176.094 -0.379 0.000 1.043 168 V CA -0.753 61.255 62.300 -0.485 0.000 0.888 168 V CB 2.298 33.525 31.823 -0.994 0.000 0.995 168 V HN 0.299 nan 8.190 nan 0.000 0.429 169 V N 5.803 125.585 119.914 -0.220 0.000 2.525 169 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 169 V C -0.614 175.409 176.094 -0.119 0.000 1.034 169 V CA -0.314 61.893 62.300 -0.156 0.000 0.863 169 V CB 1.846 33.595 31.823 -0.123 0.000 0.999 169 V HN 0.699 nan 8.190 nan 0.000 0.423 170 I N 4.719 125.225 120.570 -0.106 0.000 2.418 170 I HA 0.568 4.738 4.170 -0.000 0.000 0.287 170 I C -0.346 175.692 176.117 -0.132 0.000 1.008 170 I CA -0.491 60.770 61.300 -0.064 0.000 1.104 170 I CB 1.895 39.907 38.000 0.020 0.000 1.264 170 I HN 0.514 nan 8.210 nan 0.000 0.438 171 K N 5.449 125.675 120.400 -0.291 0.000 2.422 171 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 171 K C -2.006 174.374 176.600 -0.367 0.000 0.933 171 K CA -0.712 55.321 56.287 -0.423 0.000 0.798 171 K CB 2.428 34.548 32.500 -0.634 0.000 1.238 171 K HN 0.470 nan 8.250 nan 0.000 0.428 172 Y N 2.703 122.613 120.300 -0.651 0.000 2.338 172 Y HA 0.317 4.867 4.550 -0.000 0.000 0.333 172 Y C -1.364 174.331 175.900 -0.343 0.000 0.968 172 Y CA -0.893 56.858 58.100 -0.581 0.000 1.123 172 Y CB 1.441 39.162 38.460 -1.232 0.000 1.165 172 Y HN 0.563 nan 8.280 nan 0.000 0.452 173 D N 5.413 125.387 120.400 -0.709 0.000 2.329 173 D HA 0.317 4.957 4.640 -0.000 0.000 0.232 173 D C 0.574 176.414 176.300 -0.768 0.000 1.088 173 D CA 0.135 53.822 54.000 -0.522 0.000 0.835 173 D CB 2.095 42.731 40.800 -0.274 0.000 1.078 173 D HN 0.821 nan 8.370 nan 0.000 0.495 174 A N 2.323 124.853 122.820 -0.483 0.000 1.933 174 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 174 A C 2.218 179.687 177.584 -0.191 0.000 1.175 174 A CA 1.207 53.079 52.037 -0.275 0.000 0.628 174 A CB -0.082 18.915 19.000 -0.005 0.000 0.814 174 A HN 0.470 nan 8.150 nan 0.000 0.444 175 S N 0.107 115.707 115.700 -0.167 0.000 2.383 175 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 175 S C 2.036 176.565 174.600 -0.119 0.000 1.030 175 S CA 1.840 59.972 58.200 -0.113 0.000 1.002 175 S CB -0.247 62.895 63.200 -0.097 0.000 0.829 175 S HN 0.885 nan 8.310 nan 0.000 0.467 176 S N -0.360 115.238 115.700 -0.170 0.000 2.539 176 S HA 0.322 4.792 4.470 -0.000 0.000 0.221 176 S C 0.302 174.817 174.600 -0.141 0.000 0.987 176 S CA -0.357 57.759 58.200 -0.139 0.000 0.929 176 S CB -0.148 62.967 63.200 -0.141 0.000 0.832 176 S HN 0.414 nan 8.310 nan 0.000 0.492 177 K N 0.336 120.608 120.400 -0.215 0.000 3.069 177 K HA -0.156 4.164 4.320 -0.000 0.000 0.267 177 K C -0.663 175.911 176.600 -0.044 0.000 1.082 177 K CA 0.458 56.684 56.287 -0.101 0.000 0.782 177 K CB -2.020 30.509 32.500 0.047 0.000 1.230 177 K HN 0.526 nan 8.250 nan 0.000 0.488 178 L N 1.437 122.513 121.223 -0.245 0.000 2.272 178 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 178 L C -0.547 176.368 176.870 0.076 0.000 1.032 178 L CA -1.027 53.769 54.840 -0.074 0.000 0.810 178 L CB 0.825 42.797 42.059 -0.146 0.000 1.205 178 L HN 0.114 nan 8.230 nan 0.000 0.422 179 L N 5.675 127.060 121.223 0.270 0.000 2.277 179 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 179 L C -0.679 176.372 176.870 0.302 0.000 1.028 179 L CA -0.018 55.034 54.840 0.354 0.000 0.835 179 L CB 0.688 42.958 42.059 0.352 0.000 1.215 179 L HN 0.603 nan 8.230 nan 0.000 0.425 180 H N 3.439 122.539 119.070 0.050 0.000 2.489 180 H HA 0.928 5.484 4.556 -0.000 0.000 0.343 180 H C -0.783 174.575 175.328 0.050 0.000 1.086 180 H CA -1.015 55.057 56.048 0.040 0.000 1.198 180 H CB 1.401 31.166 29.762 0.005 0.000 1.490 180 H HN 0.697 nan 8.280 nan 0.000 0.504 181 A N 3.028 125.925 122.820 0.127 0.000 2.374 181 A HA 0.679 4.999 4.320 -0.000 0.000 0.317 181 A C -1.012 176.622 177.584 0.084 0.000 1.094 181 A CA -0.789 51.295 52.037 0.079 0.000 0.765 181 A CB 1.600 20.675 19.000 0.124 0.000 1.268 181 A HN 0.525 nan 8.150 nan 0.000 0.438 182 V N 1.846 121.789 119.914 0.048 0.000 2.760 182 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 182 V C -0.758 175.347 176.094 0.018 0.000 1.077 182 V CA -0.443 61.884 62.300 0.046 0.000 0.910 182 V CB 1.775 33.604 31.823 0.010 0.000 1.008 182 V HN 0.858 nan 8.190 nan 0.000 0.424 183 L N 4.743 125.995 121.223 0.048 0.000 2.356 183 L HA 0.847 5.187 4.340 -0.000 0.000 0.277 183 L C -1.461 175.401 176.870 -0.012 0.000 0.996 183 L CA -0.459 54.358 54.840 -0.039 0.000 0.822 183 L CB 1.872 43.886 42.059 -0.074 0.000 1.256 183 L HN 0.508 nan 8.230 nan 0.000 0.413 184 V N 4.319 124.148 119.914 -0.141 0.000 2.638 184 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 184 V C -1.286 174.710 176.094 -0.164 0.000 1.052 184 V CA -0.528 61.721 62.300 -0.084 0.000 0.885 184 V CB 1.871 33.653 31.823 -0.067 0.000 0.999 184 V HN 0.503 nan 8.190 nan 0.000 0.424 185 Y N 5.908 126.224 120.300 0.027 0.000 2.593 185 Y HA 0.353 4.903 4.550 -0.000 0.000 0.331 185 Y C -1.659 174.236 175.900 -0.008 0.000 0.986 185 Y CA -2.285 55.821 58.100 0.010 0.000 1.262 185 Y CB 1.538 40.045 38.460 0.078 0.000 1.098 185 Y HN 0.506 nan 8.280 nan 0.000 0.506 186 P HA -0.266 nan 4.420 nan 0.000 0.217 186 P C 1.741 179.076 177.300 0.059 0.000 1.151 186 P CA 2.358 65.489 63.100 0.051 0.000 0.849 186 P CB 0.310 32.018 31.700 0.014 0.000 0.787 187 S N -0.433 115.316 115.700 0.082 0.000 2.351 187 S HA -0.189 4.281 4.470 -0.000 0.000 0.220 187 S C 2.082 176.702 174.600 0.033 0.000 1.035 187 S CA 2.189 60.415 58.200 0.044 0.000 1.031 187 S CB -1.629 61.589 63.200 0.030 0.000 0.928 187 S HN 0.291 nan 8.310 nan 0.000 0.433 188 S N -0.130 115.601 115.700 0.050 0.000 2.503 188 S HA 0.470 4.940 4.470 -0.000 0.000 0.217 188 S C 1.718 176.343 174.600 0.041 0.000 0.999 188 S CA 0.555 58.775 58.200 0.033 0.000 0.914 188 S CB -0.383 62.829 63.200 0.021 0.000 0.782 188 S HN 1.708 nan 8.310 nan 0.000 0.520 189 G N 1.206 110.043 108.800 0.062 0.000 2.159 189 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.256 189 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.256 189 G C 0.255 175.166 174.900 0.019 0.000 0.977 189 G CA -0.067 45.053 45.100 0.033 0.000 0.652 189 G HN 1.258 nan 8.290 nan 0.000 0.531 190 A N -0.166 122.690 122.820 0.060 0.000 2.477 190 A HA 0.650 4.970 4.320 -0.000 0.000 0.246 190 A C 0.369 177.890 177.584 -0.105 0.000 1.078 190 A CA 0.519 52.540 52.037 -0.027 0.000 0.770 190 A CB 0.239 19.318 19.000 0.132 0.000 1.011 190 A HN 0.927 nan 8.150 nan 0.000 0.494 191 I N 1.747 122.114 120.570 -0.337 0.000 2.499 191 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 191 I C -1.381 174.473 176.117 -0.438 0.000 1.048 191 I CA -0.322 60.829 61.300 -0.248 0.000 1.062 191 I CB 1.799 39.726 38.000 -0.122 0.000 1.238 191 I HN 0.654 nan 8.210 nan 0.000 0.426 192 Y N 2.939 123.275 120.300 0.060 0.000 2.462 192 Y HA 0.653 5.203 4.550 -0.000 0.000 0.346 192 Y C 0.225 176.159 175.900 0.056 0.000 0.976 192 Y CA -0.822 57.325 58.100 0.080 0.000 1.044 192 Y CB 2.420 40.942 38.460 0.104 0.000 1.230 192 Y HN 0.397 nan 8.280 nan 0.000 0.455 193 T N 3.514 118.199 114.554 0.217 0.000 2.933 193 T HA 0.799 5.149 4.350 -0.000 0.000 0.305 193 T C -1.674 173.112 174.700 0.144 0.000 1.092 193 T CA -0.469 61.720 62.100 0.149 0.000 1.008 193 T CB 0.500 69.429 68.868 0.101 0.000 1.102 193 T HN 0.420 nan 8.240 nan 0.000 0.469 194 I N 2.404 123.053 120.570 0.131 0.000 2.769 194 I HA 0.950 5.120 4.170 -0.000 0.000 0.298 194 I C -0.304 175.888 176.117 0.125 0.000 1.128 194 I CA -1.112 60.259 61.300 0.119 0.000 1.031 194 I CB 1.937 40.003 38.000 0.110 0.000 1.235 194 I HN 0.862 nan 8.210 nan 0.000 0.423 195 A N 2.501 125.385 122.820 0.106 0.000 2.594 195 A HA 0.970 5.290 4.320 -0.000 0.000 0.295 195 A C -1.253 176.383 177.584 0.086 0.000 1.071 195 A CA -0.404 51.697 52.037 0.107 0.000 0.685 195 A CB 2.101 21.138 19.000 0.062 0.000 1.285 195 A HN 0.729 nan 8.150 nan 0.000 0.405 196 E N 0.382 120.640 120.200 0.097 0.000 2.396 196 E HA 0.477 4.827 4.350 -0.000 0.000 0.280 196 E C -1.762 174.898 176.600 0.099 0.000 1.065 196 E CA -0.623 55.828 56.400 0.085 0.000 0.831 196 E CB 0.980 30.734 29.700 0.091 0.000 1.272 196 E HN 0.500 nan 8.360 nan 0.000 0.443 197 I N 2.394 123.012 120.570 0.079 0.000 2.441 197 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 197 I C -0.283 175.905 176.117 0.119 0.000 1.049 197 I CA -0.565 60.788 61.300 0.089 0.000 1.381 197 I CB 0.653 38.684 38.000 0.051 0.000 1.409 197 I HN 0.296 nan 8.210 nan 0.000 0.523 198 V N 5.425 125.450 119.914 0.185 0.000 2.612 198 V HA 0.210 4.330 4.120 -0.000 0.000 0.301 198 V C -0.392 175.809 176.094 0.178 0.000 1.059 198 V CA -0.794 61.602 62.300 0.161 0.000 0.886 198 V CB 2.285 34.199 31.823 0.151 0.000 1.007 198 V HN 0.594 nan 8.190 nan 0.000 0.426 199 D N 3.611 124.059 120.400 0.081 0.000 2.441 199 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 199 D C 0.960 177.232 176.300 -0.048 0.000 1.156 199 D CA 0.146 54.169 54.000 0.038 0.000 0.896 199 D CB 1.806 42.594 40.800 -0.018 0.000 1.028 199 D HN 0.252 nan 8.370 nan 0.000 0.509 200 V N 4.417 124.294 119.914 -0.062 0.000 2.469 200 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 200 V C 2.481 178.360 176.094 -0.359 0.000 1.064 200 V CA 1.574 63.773 62.300 -0.169 0.000 1.066 200 V CB -0.258 31.463 31.823 -0.169 0.000 0.667 200 V HN 0.540 nan 8.190 nan 0.000 0.461 201 K N -0.790 119.282 120.400 -0.547 0.000 2.147 201 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 201 K C 2.126 178.299 176.600 -0.712 0.000 1.049 201 K CA 1.214 56.810 56.287 -1.152 0.000 0.936 201 K CB 0.022 31.991 32.500 -0.884 0.000 0.722 201 K HN 0.405 nan 8.250 nan 0.000 0.446 202 Q N -0.475 119.131 119.800 -0.324 0.000 2.398 202 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 202 Q C 1.842 177.811 176.000 -0.051 0.000 0.932 202 Q CA 0.585 56.302 55.803 -0.143 0.000 0.916 202 Q CB 0.743 29.433 28.738 -0.079 0.000 1.024 202 Q HN 0.164 nan 8.270 nan 0.000 0.504 203 V N -0.140 119.742 119.914 -0.052 0.000 2.690 203 V HA 0.098 4.218 4.120 -0.000 0.000 0.240 203 V C 1.129 177.276 176.094 0.089 0.000 1.078 203 V CA 0.649 62.967 62.300 0.030 0.000 1.102 203 V CB 0.228 32.070 31.823 0.032 0.000 0.800 203 V HN 0.091 nan 8.190 nan 0.000 0.479 204 L N 1.731 123.012 121.223 0.097 0.000 2.358 204 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 204 L C -2.360 174.762 176.870 0.421 0.000 1.032 204 L CA -1.886 53.078 54.840 0.206 0.000 0.805 204 L CB 1.071 43.234 42.059 0.174 0.000 1.253 204 L HN 0.060 nan 8.230 nan 0.000 0.452 205 P HA 0.146 nan 4.420 nan 0.000 0.276 205 P C -0.214 177.268 177.300 0.304 0.000 1.261 205 P CA -0.426 62.886 63.100 0.352 0.000 0.800 205 P CB 0.969 32.798 31.700 0.214 0.000 1.066 206 E N -0.191 119.959 120.200 -0.083 0.000 2.118 206 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 206 E C -0.155 176.313 176.600 -0.219 0.000 0.992 206 E CA 1.556 57.656 56.400 -0.501 0.000 0.804 206 E CB -0.105 29.280 29.700 -0.525 0.000 0.741 206 E HN 0.472 nan 8.360 nan 0.000 0.458 207 W N 0.221 121.531 121.300 0.017 0.000 2.632 207 W HA 0.409 5.069 4.660 -0.000 0.000 0.328 207 W C -0.494 176.054 176.519 0.049 0.000 1.044 207 W CA -0.783 56.587 57.345 0.042 0.000 1.225 207 W CB 1.336 30.774 29.460 -0.035 0.000 1.396 207 W HN -0.275 nan 8.180 nan 0.000 0.499 208 V N -1.019 119.040 119.914 0.242 0.000 3.160 208 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 208 V C -1.224 174.916 176.094 0.076 0.000 1.181 208 V CA -1.097 61.280 62.300 0.128 0.000 1.047 208 V CB 2.158 34.008 31.823 0.045 0.000 1.068 208 V HN 0.317 nan 8.190 nan 0.000 0.441 209 D N 1.314 121.716 120.400 0.003 0.000 2.192 209 D HA 0.634 5.274 4.640 -0.000 0.000 0.246 209 D C -0.354 175.807 176.300 -0.232 0.000 1.042 209 D CA -0.007 53.960 54.000 -0.055 0.000 0.847 209 D CB 1.974 42.758 40.800 -0.028 0.000 1.186 209 D HN 0.985 nan 8.370 nan 0.000 0.461 210 V N -0.098 119.659 119.914 -0.261 0.000 2.547 210 V HA 1.037 5.157 4.120 -0.000 0.000 0.299 210 V C 0.180 176.078 176.094 -0.326 0.000 1.040 210 V CA -0.252 61.787 62.300 -0.434 0.000 0.913 210 V CB 1.322 32.840 31.823 -0.509 0.000 0.992 210 V HN 0.567 nan 8.190 nan 0.000 0.449 211 G N 3.262 111.591 108.800 -0.785 0.000 2.606 211 G HA2 0.637 4.597 3.960 -0.000 0.000 0.300 211 G HA3 0.637 4.597 3.960 -0.000 0.000 0.300 211 G C -1.923 172.522 174.900 -0.759 0.000 1.360 211 G CA -1.006 43.723 45.100 -0.618 0.000 0.783 211 G HN 0.918 nan 8.290 nan 0.000 0.484 212 L N 0.253 121.185 121.223 -0.485 0.000 2.354 212 L HA 0.820 5.160 4.340 -0.000 0.000 0.269 212 L C -0.059 176.768 176.870 -0.071 0.000 1.005 212 L CA -0.903 53.707 54.840 -0.383 0.000 0.819 212 L CB 2.340 43.951 42.059 -0.747 0.000 1.311 212 L HN 0.596 nan 8.230 nan 0.000 0.423 213 S N 0.450 116.118 115.700 -0.053 0.000 2.546 213 S HA 0.903 5.373 4.470 -0.000 0.000 0.274 213 S C -0.855 173.627 174.600 -0.196 0.000 1.121 213 S CA -0.305 57.827 58.200 -0.113 0.000 0.887 213 S CB 1.972 65.060 63.200 -0.187 0.000 1.094 213 S HN 0.832 nan 8.310 nan 0.000 0.474 214 G N 0.987 109.638 108.800 -0.248 0.000 2.660 214 G HA2 0.867 4.827 3.960 -0.000 0.000 0.294 214 G HA3 0.867 4.827 3.960 -0.000 0.000 0.294 214 G C -1.316 173.360 174.900 -0.373 0.000 1.369 214 G CA -0.208 44.651 45.100 -0.401 0.000 0.912 214 G HN 1.246 nan 8.290 nan 0.000 0.479 215 A N 0.126 122.671 122.820 -0.459 0.000 2.566 215 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 215 A C -0.080 177.475 177.584 -0.047 0.000 1.059 215 A CA -0.026 51.888 52.037 -0.205 0.000 0.691 215 A CB 1.317 20.240 19.000 -0.129 0.000 1.282 215 A HN 1.675 nan 8.150 nan 0.000 0.401 216 T N -0.334 114.274 114.554 0.089 0.000 2.948 216 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 216 T C 0.857 175.715 174.700 0.263 0.000 1.019 216 T CA -0.050 62.183 62.100 0.221 0.000 1.013 216 T CB 1.234 70.254 68.868 0.253 0.000 1.117 216 T HN 1.740 nan 8.240 nan 0.000 0.533 217 G N -0.670 108.260 108.800 0.216 0.000 2.771 217 G HA2 0.404 4.364 3.960 -0.000 0.000 0.242 217 G HA3 0.404 4.364 3.960 -0.000 0.000 0.242 217 G C 0.952 175.993 174.900 0.235 0.000 1.233 217 G CA -0.323 44.846 45.100 0.115 0.000 0.858 217 G HN 1.154 nan 8.290 nan 0.000 0.591 218 A N -0.354 122.348 122.820 -0.198 0.000 2.275 218 A HA 0.326 4.646 4.320 -0.000 0.000 0.212 218 A C 1.058 178.645 177.584 0.005 0.000 1.201 218 A CA 0.908 52.730 52.037 -0.359 0.000 0.843 218 A CB -0.207 18.167 19.000 -1.044 0.000 0.873 218 A HN 0.783 nan 8.150 nan 0.000 0.492 219 Q N -1.105 118.609 119.800 -0.145 0.000 2.423 219 Q HA 0.573 4.913 4.340 -0.000 0.000 0.278 219 Q C -0.353 175.023 176.000 -1.039 0.000 1.097 219 Q CA -1.123 54.353 55.803 -0.544 0.000 0.809 219 Q CB 1.280 29.780 28.738 -0.396 0.000 1.391 219 Q HN 0.237 nan 8.270 nan 0.000 0.428 220 R N 1.186 120.625 120.500 -1.768 0.000 2.478 220 R HA -0.190 4.150 4.340 -0.000 0.000 0.281 220 R C -0.584 175.154 176.300 -0.936 0.000 0.939 220 R CA 1.534 56.563 56.100 -1.784 0.000 1.120 220 R CB -0.090 29.597 30.300 -1.021 0.000 0.885 220 R HN 0.864 nan 8.270 nan 0.000 0.415 221 D N 0.868 120.793 120.400 -0.792 0.000 3.067 221 D HA -0.232 4.408 4.640 -0.000 0.000 0.216 221 D C -0.470 175.542 176.300 -0.480 0.000 1.162 221 D CA 1.692 55.212 54.000 -0.801 0.000 0.960 221 D CB -0.971 39.210 40.800 -1.032 0.000 1.129 221 D HN 0.672 nan 8.370 nan 0.000 0.408 222 A N -0.112 122.554 122.820 -0.256 0.000 3.118 222 A HA 0.589 4.909 4.320 -0.000 0.000 0.256 222 A C 0.714 178.345 177.584 0.077 0.000 1.667 222 A CA 0.760 52.744 52.037 -0.088 0.000 1.338 222 A CB -0.071 18.839 19.000 -0.151 0.000 1.127 222 A HN 0.382 nan 8.150 nan 0.000 0.634 223 A N 1.007 123.925 122.820 0.164 0.000 2.530 223 A HA 0.946 5.266 4.320 -0.000 0.000 0.288 223 A C -0.506 177.254 177.584 0.294 0.000 1.172 223 A CA -0.332 51.870 52.037 0.275 0.000 0.733 223 A CB 1.261 20.459 19.000 0.330 0.000 1.320 223 A HN 0.802 nan 8.150 nan 0.000 0.419 224 E N -1.255 119.068 120.200 0.205 0.000 2.432 224 E HA 0.536 4.886 4.350 -0.000 0.000 0.279 224 E C -0.830 175.706 176.600 -0.106 0.000 1.099 224 E CA -0.599 55.830 56.400 0.048 0.000 0.859 224 E CB 0.846 30.545 29.700 -0.003 0.000 1.402 224 E HN 0.793 nan 8.360 nan 0.000 0.451 225 T N -1.562 112.883 114.554 -0.181 0.000 2.902 225 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 225 T C -0.459 173.952 174.700 -0.482 0.000 0.992 225 T CA -0.539 61.453 62.100 -0.180 0.000 1.015 225 T CB 0.653 69.501 68.868 -0.034 0.000 1.044 225 T HN 0.595 nan 8.240 nan 0.000 0.520 226 H N -0.129 118.983 119.070 0.071 0.000 2.490 226 H HA 0.353 4.909 4.556 -0.000 0.000 0.230 226 H C -1.192 174.129 175.328 -0.011 0.000 1.417 226 H CA -0.769 55.311 56.048 0.054 0.000 1.449 226 H CB 0.188 29.951 29.762 0.001 0.000 1.649 226 H HN 0.554 nan 8.280 nan 0.000 0.519 227 D N 1.593 122.023 120.400 0.050 0.000 2.177 227 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 227 D C -0.012 176.155 176.300 -0.223 0.000 1.063 227 D CA -0.425 53.492 54.000 -0.139 0.000 0.867 227 D CB 2.724 43.390 40.800 -0.222 0.000 1.168 227 D HN 0.118 nan 8.370 nan 0.000 0.445 228 V N 2.791 122.534 119.914 -0.285 0.000 2.495 228 V HA 0.152 4.272 4.120 -0.000 0.000 0.298 228 V C -0.157 175.930 176.094 -0.012 0.000 1.031 228 V CA -0.574 61.679 62.300 -0.078 0.000 0.871 228 V CB 1.351 33.150 31.823 -0.040 0.000 0.988 228 V HN 0.521 nan 8.190 nan 0.000 0.432 229 Y N 1.779 122.349 120.300 0.449 0.000 2.524 229 Y HA 0.282 4.832 4.550 -0.000 0.000 0.270 229 Y C 1.259 177.329 175.900 0.283 0.000 1.094 229 Y CA 0.347 58.670 58.100 0.371 0.000 1.276 229 Y CB 0.624 39.212 38.460 0.213 0.000 1.130 229 Y HN 0.719 nan 8.280 nan 0.000 0.536 230 S N -2.130 113.865 115.700 0.492 0.000 2.565 230 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 230 S C -2.001 172.985 174.600 0.643 0.000 1.153 230 S CA -0.752 57.628 58.200 0.299 0.000 0.835 230 S CB 2.274 65.616 63.200 0.237 0.000 1.122 230 S HN 0.197 nan 8.310 nan 0.000 0.462 231 W N 1.985 123.524 121.300 0.399 0.000 3.827 231 W HA 0.630 5.290 4.660 -0.000 0.000 0.307 231 W C -1.481 175.357 176.519 0.530 0.000 1.204 231 W CA -0.177 57.509 57.345 0.569 0.000 1.250 231 W CB 1.266 31.177 29.460 0.752 0.000 1.281 231 W HN 1.300 nan 8.180 nan 0.000 0.494 232 S N 4.430 120.315 115.700 0.308 0.000 2.599 232 S HA 0.906 5.376 4.470 -0.000 0.000 0.287 232 S C -1.586 172.725 174.600 -0.481 0.000 1.105 232 S CA -0.664 57.407 58.200 -0.215 0.000 0.899 232 S CB 2.849 65.980 63.200 -0.116 0.000 1.100 232 S HN 0.703 nan 8.310 nan 0.000 0.482 233 F N 0.182 119.397 119.950 -1.225 0.000 2.608 233 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 233 F C -0.791 174.597 175.800 -0.688 0.000 1.103 233 F CA 0.157 57.590 58.000 -0.945 0.000 0.954 233 F CB 1.283 39.500 39.000 -1.305 0.000 1.267 233 F HN 1.046 nan 8.300 nan 0.000 0.444 234 Q N 2.737 121.850 119.800 -1.145 0.000 2.345 234 Q HA 0.920 5.260 4.340 -0.000 0.000 0.275 234 Q C -2.116 173.428 176.000 -0.760 0.000 1.063 234 Q CA -0.557 54.826 55.803 -0.700 0.000 0.819 234 Q CB 1.926 30.423 28.738 -0.401 0.000 1.356 234 Q HN 1.727 nan 8.270 nan 0.000 0.418 235 A N 0.862 123.476 122.820 -0.342 0.000 2.517 235 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 235 A C -0.852 176.723 177.584 -0.015 0.000 1.050 235 A CA -0.306 51.665 52.037 -0.109 0.000 0.694 235 A CB 1.743 20.783 19.000 0.068 0.000 1.277 235 A HN 1.201 nan 8.150 nan 0.000 0.400 236 S N 1.600 117.310 115.700 0.016 0.000 2.647 236 S HA 0.580 5.050 4.470 -0.000 0.000 0.300 236 S C -0.944 173.670 174.600 0.022 0.000 1.129 236 S CA -0.394 57.812 58.200 0.010 0.000 1.029 236 S CB 1.291 64.484 63.200 -0.012 0.000 1.007 236 S HN 0.674 nan 8.310 nan 0.000 0.484 237 L N 5.639 126.862 121.223 0.001 0.000 2.313 237 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 237 L C -2.119 174.737 176.870 -0.023 0.000 1.028 237 L CA -2.227 52.594 54.840 -0.031 0.000 0.871 237 L CB 1.333 43.314 42.059 -0.132 0.000 1.242 237 L HN 0.412 nan 8.230 nan 0.000 0.434 238 P HA 0.014 nan 4.420 nan 0.000 0.273 238 P C -0.188 177.111 177.300 -0.001 0.000 1.258 238 P CA -0.056 63.043 63.100 -0.002 0.000 0.802 238 P CB 0.633 32.334 31.700 0.001 0.000 1.040 239 E N 0.000 120.203 120.200 0.006 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.407 56.400 0.011 0.000 0.976 239 E CB 0.000 29.708 29.700 0.013 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440