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 2jk8_1_B DATA FIRST_RESID 12 DATA SEQUENCE EIISPHHYVY PNTTTLKNKY GIKNLNAFLE KCSHDTAKAM INLREESLPE DATA SEQUENCE YFDTAYLCHI HQQLFKNTFE WAGYLRHIPF TFADGTTAAM PEMKRTGWKN DATA SEQUENCE AFAIGDEIQE GLQRLDQTLA EKNNLQGLTR EEFNSEAIEL FNSLNQLHPF DATA SEQUENCE REGNGRTQRL FFENLAKAAG HQLNFSLITK ERMMVASVAV AENGDLEPMQ DATA SEQUENCE HLFEDISNPE KIRLLKEFMH TMKNTGRNVN DRPVMVAKEG ETYTGTYRGA DATA SEQUENCE GLEGFALNVK GAYIIGNIDH LPPEQLKILK PGDKITFTAP K 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.676 176.600 0.127 0.000 1.382 12 E CA 0.000 56.451 56.400 0.085 0.000 0.976 12 E CB 0.000 29.729 29.700 0.048 0.000 0.812 13 I N 2.046 122.657 120.570 0.069 0.000 2.315 13 I HA 0.070 4.240 4.170 -0.000 0.000 0.233 13 I C 1.234 177.399 176.117 0.081 0.000 1.067 13 I CA 0.629 61.956 61.300 0.045 0.000 1.376 13 I CB 0.079 38.075 38.000 -0.007 0.000 1.143 13 I HN -0.047 nan 8.210 nan 0.000 0.421 14 I N 1.524 122.114 120.570 0.034 0.000 2.363 14 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 14 I C 0.017 176.132 176.117 -0.004 0.000 1.075 14 I CA 0.357 61.668 61.300 0.018 0.000 1.333 14 I CB 0.391 38.380 38.000 -0.019 0.000 1.415 14 I HN 0.144 nan 8.210 nan 0.000 0.502 15 S N 7.319 122.990 115.700 -0.047 0.000 2.548 15 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 15 S C -2.004 172.434 174.600 -0.269 0.000 1.129 15 S CA -1.260 56.801 58.200 -0.230 0.000 0.931 15 S CB 2.021 64.909 63.200 -0.521 0.000 1.068 15 S HN 0.254 nan 8.310 nan 0.000 0.480 16 P HA -0.114 nan 4.420 nan 0.000 0.219 16 P C 0.914 178.199 177.300 -0.025 0.000 1.146 16 P CA 1.267 64.357 63.100 -0.017 0.000 0.808 16 P CB -0.222 31.491 31.700 0.023 0.000 0.779 17 H N -2.297 116.670 119.070 -0.171 0.000 2.545 17 H HA -0.058 4.498 4.556 -0.000 0.000 0.282 17 H C 1.236 176.462 175.328 -0.169 0.000 1.020 17 H CA 1.213 57.159 56.048 -0.170 0.000 1.243 17 H CB -1.548 28.093 29.762 -0.201 0.000 1.377 17 H HN 0.316 nan 8.280 nan 0.000 0.581 18 H N -1.399 117.423 119.070 -0.414 0.000 2.547 18 H HA 0.019 4.575 4.556 -0.000 0.000 0.266 18 H C 0.683 175.830 175.328 -0.301 0.000 0.988 18 H CA 0.256 56.069 56.048 -0.390 0.000 1.147 18 H CB 0.155 29.675 29.762 -0.404 0.000 1.365 18 H HN 0.358 nan 8.280 nan 0.000 0.589 19 Y N -0.089 120.181 120.300 -0.051 0.000 2.439 19 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 19 Y C 0.888 176.684 175.900 -0.173 0.000 1.130 19 Y CA 0.348 58.423 58.100 -0.043 0.000 1.254 19 Y CB 0.499 38.921 38.460 -0.063 0.000 1.000 19 Y HN 0.034 nan 8.280 nan 0.000 0.554 20 V N -0.716 119.186 119.914 -0.019 0.000 2.864 20 V HA 0.323 4.443 4.120 -0.000 0.000 0.314 20 V C -1.071 174.952 176.094 -0.120 0.000 1.073 20 V CA -1.364 60.892 62.300 -0.075 0.000 0.956 20 V CB 1.107 32.954 31.823 0.041 0.000 1.023 20 V HN -0.018 nan 8.190 nan 0.000 0.435 21 Y N 5.239 125.538 120.300 -0.001 0.000 2.597 21 Y HA 0.255 4.804 4.550 -0.000 0.000 0.336 21 Y C -1.801 174.115 175.900 0.028 0.000 1.216 21 Y CA -1.454 56.644 58.100 -0.004 0.000 1.463 21 Y CB -0.134 38.316 38.460 -0.017 0.000 1.303 21 Y HN 0.490 nan 8.280 nan 0.000 0.576 22 P HA -0.101 nan 4.420 nan 0.000 0.262 22 P C -0.022 177.332 177.300 0.091 0.000 1.182 22 P CA 0.647 63.822 63.100 0.124 0.000 0.761 22 P CB 0.318 32.085 31.700 0.110 0.000 0.795 23 N N -1.018 117.714 118.700 0.053 0.000 2.828 23 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 23 N C 0.139 175.682 175.510 0.054 0.000 1.044 23 N CA 1.809 54.882 53.050 0.038 0.000 0.851 23 N CB -1.419 37.085 38.487 0.027 0.000 1.136 23 N HN 0.647 nan 8.380 nan 0.000 0.572 24 T N -4.720 109.884 114.554 0.083 0.000 2.888 24 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 24 T C 0.991 175.745 174.700 0.091 0.000 1.063 24 T CA 0.162 62.318 62.100 0.092 0.000 1.010 24 T CB 2.041 70.985 68.868 0.125 0.000 1.214 24 T HN 0.084 nan 8.240 nan 0.000 0.533 25 T N -1.775 112.836 114.554 0.095 0.000 3.215 25 T HA 0.291 4.640 4.350 -0.000 0.000 0.271 25 T C 0.597 175.366 174.700 0.116 0.000 1.012 25 T CA 0.103 62.258 62.100 0.092 0.000 0.899 25 T CB -0.716 68.200 68.868 0.080 0.000 1.089 25 T HN 0.988 nan 8.240 nan 0.000 0.552 26 T N 1.477 116.112 114.554 0.134 0.000 2.743 26 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 26 T C 0.123 174.849 174.700 0.044 0.000 0.972 26 T CA -0.841 61.339 62.100 0.133 0.000 0.967 26 T CB 0.224 69.193 68.868 0.167 0.000 0.926 26 T HN 0.338 nan 8.240 nan 0.000 0.459 27 L N 3.777 124.989 121.223 -0.019 0.000 2.514 27 L HA 0.189 4.529 4.340 -0.000 0.000 0.280 27 L C 1.201 177.947 176.870 -0.206 0.000 1.223 27 L CA -0.214 54.603 54.840 -0.039 0.000 0.864 27 L CB 0.319 42.458 42.059 0.133 0.000 1.118 27 L HN 0.641 nan 8.230 nan 0.000 0.494 28 K N 2.764 122.983 120.400 -0.301 0.000 2.484 28 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 28 K C -0.454 176.146 176.600 0.001 0.000 1.013 28 K CA 0.144 56.117 56.287 -0.523 0.000 1.029 28 K CB 0.129 32.224 32.500 -0.676 0.000 0.902 28 K HN 0.614 nan 8.250 nan 0.000 0.481 29 N N 0.237 118.951 118.700 0.023 0.000 2.455 29 N HA 0.174 4.914 4.740 -0.000 0.000 0.278 29 N C -0.295 175.180 175.510 -0.058 0.000 1.291 29 N CA -1.039 52.000 53.050 -0.018 0.000 0.780 29 N CB 1.205 39.619 38.487 -0.121 0.000 1.520 29 N HN 0.160 nan 8.380 nan 0.000 0.486 30 K N -0.620 119.604 120.400 -0.294 0.000 2.362 30 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 30 K C 0.265 176.764 176.600 -0.170 0.000 1.046 30 K CA 1.103 57.247 56.287 -0.238 0.000 0.952 30 K CB -0.294 32.014 32.500 -0.320 0.000 0.753 30 K HN 0.523 nan 8.250 nan 0.000 0.466 31 Y N -0.230 120.130 120.300 0.099 0.000 2.475 31 Y HA 0.109 4.659 4.550 -0.000 0.000 0.289 31 Y C 1.663 177.614 175.900 0.086 0.000 1.121 31 Y CA 0.355 58.511 58.100 0.092 0.000 1.257 31 Y CB -0.393 38.137 38.460 0.118 0.000 1.026 31 Y HN 0.168 nan 8.280 nan 0.000 0.555 32 G N 0.884 109.810 108.800 0.209 0.000 2.160 32 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 32 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 32 G C -0.018 174.906 174.900 0.039 0.000 1.008 32 G CA 0.098 45.280 45.100 0.138 0.000 0.724 32 G HN 0.357 nan 8.290 nan 0.000 0.514 33 I N -0.043 120.613 120.570 0.143 0.000 2.337 33 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 33 I C 1.423 177.526 176.117 -0.023 0.000 1.046 33 I CA -0.273 61.083 61.300 0.095 0.000 1.324 33 I CB 1.289 39.447 38.000 0.264 0.000 1.409 33 I HN 0.048 nan 8.210 nan 0.000 0.494 34 K N 3.415 123.713 120.400 -0.171 0.000 2.262 34 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 34 K C 0.925 177.530 176.600 0.007 0.000 1.049 34 K CA 0.157 56.316 56.287 -0.213 0.000 0.979 34 K CB 0.098 32.396 32.500 -0.337 0.000 0.773 34 K HN 0.496 nan 8.250 nan 0.000 0.474 35 N N 1.649 120.375 118.700 0.043 0.000 2.497 35 N HA -0.070 4.670 4.740 -0.000 0.000 0.268 35 N C 0.802 176.421 175.510 0.182 0.000 1.171 35 N CA 0.010 53.114 53.050 0.091 0.000 0.948 35 N CB 1.051 39.578 38.487 0.067 0.000 1.069 35 N HN -0.046 nan 8.380 nan 0.000 0.460 36 L N 5.184 126.517 121.223 0.182 0.000 2.005 36 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 36 L C 1.854 178.867 176.870 0.239 0.000 1.072 36 L CA 1.634 56.630 54.840 0.259 0.000 0.744 36 L CB -0.970 41.205 42.059 0.193 0.000 0.895 36 L HN 0.611 nan 8.230 nan 0.000 0.433 37 N N -0.056 118.729 118.700 0.142 0.000 2.069 37 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 37 N C 1.759 177.314 175.510 0.074 0.000 1.031 37 N CA 1.702 54.806 53.050 0.090 0.000 0.852 37 N CB -0.330 38.192 38.487 0.058 0.000 1.018 37 N HN 0.538 nan 8.380 nan 0.000 0.423 38 A N 0.592 123.468 122.820 0.093 0.000 1.877 38 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 38 A C 2.142 179.784 177.584 0.096 0.000 1.186 38 A CA 1.137 53.213 52.037 0.065 0.000 0.620 38 A CB -1.051 17.988 19.000 0.065 0.000 0.822 38 A HN 0.348 nan 8.150 nan 0.000 0.443 39 F N 0.699 120.684 119.950 0.058 0.000 2.095 39 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 39 F C 1.807 177.662 175.800 0.092 0.000 1.104 39 F CA 1.765 59.831 58.000 0.110 0.000 1.232 39 F CB -0.428 38.688 39.000 0.194 0.000 0.987 39 F HN 0.132 nan 8.300 nan 0.000 0.475 40 L N -0.057 121.028 121.223 -0.230 0.000 2.201 40 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 40 L C 2.369 179.102 176.870 -0.230 0.000 1.105 40 L CA 1.303 55.941 54.840 -0.337 0.000 0.775 40 L CB -0.613 41.404 42.059 -0.070 0.000 0.913 40 L HN 0.253 nan 8.230 nan 0.000 0.440 41 E N 0.030 120.142 120.200 -0.147 0.000 2.028 41 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 41 E C 2.118 178.628 176.600 -0.150 0.000 0.984 41 E CA 0.986 57.316 56.400 -0.116 0.000 0.800 41 E CB 0.068 29.717 29.700 -0.085 0.000 0.758 41 E HN 0.283 nan 8.360 nan 0.000 0.448 42 K N 0.556 120.824 120.400 -0.220 0.000 2.057 42 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 42 K C 2.345 178.795 176.600 -0.251 0.000 1.049 42 K CA 1.324 57.422 56.287 -0.316 0.000 0.931 42 K CB -0.307 31.809 32.500 -0.640 0.000 0.714 42 K HN 0.188 nan 8.250 nan 0.000 0.440 43 C N 0.036 119.165 119.300 -0.286 0.000 2.429 43 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 43 C C 2.879 177.781 174.990 -0.147 0.000 1.262 43 C CA 1.658 60.549 59.018 -0.213 0.000 1.733 43 C CB -0.987 26.448 27.740 -0.510 0.000 2.010 43 C HN 0.605 nan 8.230 nan 0.000 0.483 44 S N -1.042 114.575 115.700 -0.138 0.000 2.368 44 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 44 S C 1.878 176.441 174.600 -0.061 0.000 1.029 44 S CA 2.031 60.181 58.200 -0.082 0.000 0.988 44 S CB -0.817 62.347 63.200 -0.060 0.000 0.838 44 S HN 0.907 nan 8.310 nan 0.000 0.462 45 H N 1.150 120.137 119.070 -0.139 0.000 2.293 45 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 45 H C 1.773 177.027 175.328 -0.123 0.000 1.082 45 H CA 2.366 58.340 56.048 -0.125 0.000 1.308 45 H CB -0.647 29.034 29.762 -0.137 0.000 1.375 45 H HN 0.339 nan 8.280 nan 0.000 0.495 46 D N -0.771 119.469 120.400 -0.266 0.000 2.117 46 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 46 D C 2.296 178.418 176.300 -0.297 0.000 0.987 46 D CA 2.095 55.916 54.000 -0.298 0.000 0.829 46 D CB -0.616 40.124 40.800 -0.100 0.000 0.961 46 D HN 0.676 nan 8.370 nan 0.000 0.460 47 T N -1.212 113.167 114.554 -0.291 0.000 2.867 47 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 47 T C 2.046 176.581 174.700 -0.275 0.000 1.057 47 T CA 1.224 63.098 62.100 -0.377 0.000 1.136 47 T CB -0.200 68.410 68.868 -0.430 0.000 0.874 47 T HN 0.071 nan 8.240 nan 0.000 0.466 48 A N 1.561 124.254 122.820 -0.212 0.000 1.968 48 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 48 A C 2.434 179.919 177.584 -0.166 0.000 1.169 48 A CA 1.151 53.095 52.037 -0.155 0.000 0.638 48 A CB -0.505 18.431 19.000 -0.108 0.000 0.812 48 A HN 0.498 nan 8.150 nan 0.000 0.446 49 K N -0.315 119.947 120.400 -0.230 0.000 2.025 49 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 49 K C 2.349 178.847 176.600 -0.170 0.000 1.049 49 K CA 1.061 57.223 56.287 -0.210 0.000 0.933 49 K CB -0.289 32.042 32.500 -0.281 0.000 0.714 49 K HN 0.412 nan 8.250 nan 0.000 0.438 50 A N 1.351 124.048 122.820 -0.205 0.000 1.883 50 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 50 A C 2.103 179.596 177.584 -0.152 0.000 1.186 50 A CA 1.509 53.431 52.037 -0.192 0.000 0.624 50 A CB -0.446 18.393 19.000 -0.268 0.000 0.822 50 A HN 0.193 nan 8.150 nan 0.000 0.444 51 M N -0.845 118.662 119.600 -0.155 0.000 2.088 51 M HA -0.207 4.273 4.480 -0.000 0.000 0.256 51 M C 2.117 178.382 176.300 -0.058 0.000 1.071 51 M CA 1.633 56.874 55.300 -0.098 0.000 1.097 51 M CB -1.345 31.205 32.600 -0.084 0.000 1.315 51 M HN 0.370 nan 8.290 nan 0.000 0.406 52 I N 1.105 121.638 120.570 -0.061 0.000 2.113 52 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 52 I C 2.096 178.196 176.117 -0.028 0.000 1.057 52 I CA 1.701 62.977 61.300 -0.040 0.000 1.314 52 I CB -0.989 36.982 38.000 -0.049 0.000 1.022 52 I HN 0.362 nan 8.210 nan 0.000 0.408 53 N N -0.043 118.632 118.700 -0.041 0.000 2.142 53 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 53 N C 2.027 177.532 175.510 -0.008 0.000 1.023 53 N CA 1.051 54.085 53.050 -0.026 0.000 0.852 53 N CB -0.514 37.950 38.487 -0.039 0.000 0.998 53 N HN 0.314 nan 8.380 nan 0.000 0.424 54 L N 1.040 122.252 121.223 -0.019 0.000 2.042 54 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 54 L C 2.237 179.133 176.870 0.044 0.000 1.076 54 L CA 1.085 55.931 54.840 0.010 0.000 0.749 54 L CB -0.136 41.909 42.059 -0.023 0.000 0.893 54 L HN 0.162 nan 8.230 nan 0.000 0.432 55 R N -0.458 120.061 120.500 0.032 0.000 2.241 55 R HA -0.137 4.203 4.340 -0.000 0.000 0.224 55 R C 1.685 178.013 176.300 0.046 0.000 1.101 55 R CA 0.712 56.842 56.100 0.049 0.000 0.995 55 R CB -0.065 30.257 30.300 0.038 0.000 0.870 55 R HN 0.397 nan 8.270 nan 0.000 0.463 56 E N 0.773 120.993 120.200 0.033 0.000 2.340 56 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 56 E C 0.575 177.196 176.600 0.035 0.000 0.996 56 E CA 0.268 56.685 56.400 0.027 0.000 0.869 56 E CB 0.044 29.753 29.700 0.015 0.000 0.835 56 E HN 0.523 nan 8.360 nan 0.000 0.493 57 E N 0.723 120.954 120.200 0.052 0.000 2.392 57 E HA 0.170 4.520 4.350 -0.000 0.000 0.259 57 E C -0.424 176.205 176.600 0.049 0.000 1.108 57 E CA -0.217 56.218 56.400 0.058 0.000 0.916 57 E CB 0.698 30.456 29.700 0.096 0.000 0.989 57 E HN -0.323 nan 8.360 nan 0.000 0.432 58 S N 1.709 117.421 115.700 0.021 0.000 2.549 58 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 58 S C 0.220 174.803 174.600 -0.030 0.000 1.321 58 S CA -0.641 57.555 58.200 -0.008 0.000 1.054 58 S CB 0.226 63.405 63.200 -0.035 0.000 0.899 58 S HN 0.348 nan 8.310 nan 0.000 0.497 59 L N 5.176 126.379 121.223 -0.034 0.000 2.490 59 L HA 0.226 4.566 4.340 -0.000 0.000 0.274 59 L C -1.423 175.293 176.870 -0.256 0.000 1.201 59 L CA -1.347 53.440 54.840 -0.088 0.000 0.869 59 L CB -0.379 41.690 42.059 0.016 0.000 1.123 59 L HN 0.445 nan 8.230 nan 0.000 0.484 60 P HA 0.095 nan 4.420 nan 0.000 0.277 60 P C 0.060 177.033 177.300 -0.545 0.000 1.271 60 P CA -0.504 62.199 63.100 -0.663 0.000 0.795 60 P CB 1.138 32.168 31.700 -1.117 0.000 1.101 61 E N -0.783 119.114 120.200 -0.504 0.000 2.086 61 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 61 E C -0.175 176.272 176.600 -0.255 0.000 0.975 61 E CA 0.607 56.764 56.400 -0.404 0.000 0.813 61 E CB 0.037 29.392 29.700 -0.575 0.000 0.768 61 E HN 0.391 nan 8.360 nan 0.000 0.457 62 Y N -0.653 119.500 120.300 -0.246 0.000 2.342 62 Y HA 0.329 4.878 4.550 -0.000 0.000 0.334 62 Y C -0.660 175.027 175.900 -0.355 0.000 1.067 62 Y CA -1.097 56.913 58.100 -0.150 0.000 1.128 62 Y CB 0.571 38.989 38.460 -0.070 0.000 1.200 62 Y HN -0.109 nan 8.280 nan 0.000 0.464 63 F N 4.255 124.257 119.950 0.086 0.000 2.293 63 F HA 0.317 4.844 4.527 -0.000 0.000 0.370 63 F C -0.325 175.655 175.800 0.300 0.000 1.090 63 F CA -0.713 57.340 58.000 0.090 0.000 1.133 63 F CB 0.453 39.425 39.000 -0.046 0.000 1.360 63 F HN 0.502 nan 8.300 nan 0.000 0.489 64 D N -1.312 119.363 120.400 0.459 0.000 2.614 64 D HA 0.203 4.843 4.640 -0.000 0.000 0.264 64 D C 1.007 177.513 176.300 0.343 0.000 1.092 64 D CA -0.598 53.607 54.000 0.342 0.000 1.071 64 D CB 0.400 41.320 40.800 0.200 0.000 1.443 64 D HN 0.239 nan 8.370 nan 0.000 0.528 65 T N -3.114 111.543 114.554 0.172 0.000 2.881 65 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 65 T C 1.872 176.676 174.700 0.173 0.000 1.068 65 T CA 1.424 63.582 62.100 0.097 0.000 1.131 65 T CB -0.668 68.202 68.868 0.003 0.000 0.871 65 T HN 0.526 nan 8.240 nan 0.000 0.479 66 A N 0.384 123.320 122.820 0.193 0.000 1.940 66 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 66 A C 2.151 179.916 177.584 0.302 0.000 1.176 66 A CA 1.605 53.766 52.037 0.207 0.000 0.631 66 A CB -1.198 17.903 19.000 0.168 0.000 0.814 66 A HN 0.640 nan 8.150 nan 0.000 0.446 67 Y N -0.240 120.181 120.300 0.203 0.000 2.163 67 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 67 Y C 1.982 178.100 175.900 0.363 0.000 1.136 67 Y CA 1.471 59.717 58.100 0.242 0.000 1.147 67 Y CB -0.588 37.986 38.460 0.190 0.000 0.987 67 Y HN 0.214 nan 8.280 nan 0.000 0.509 68 L N -0.212 121.203 121.223 0.320 0.000 2.051 68 L HA -0.303 4.036 4.340 -0.000 0.000 0.214 68 L C 2.488 179.542 176.870 0.306 0.000 1.076 68 L CA 2.098 57.058 54.840 0.200 0.000 0.758 68 L CB -1.152 40.924 42.059 0.028 0.000 0.890 68 L HN 0.443 nan 8.230 nan 0.000 0.433 69 C N -1.737 117.769 119.300 0.344 0.000 2.446 69 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 69 C C 2.690 177.822 174.990 0.237 0.000 1.275 69 C CA 0.852 60.092 59.018 0.371 0.000 1.727 69 C CB -1.263 26.651 27.740 0.291 0.000 2.010 69 C HN 0.751 nan 8.230 nan 0.000 0.486 70 H N 0.760 119.901 119.070 0.119 0.000 2.352 70 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 70 H C 1.890 177.223 175.328 0.008 0.000 1.097 70 H CA 1.907 57.997 56.048 0.070 0.000 1.311 70 H CB -0.273 29.547 29.762 0.097 0.000 1.377 70 H HN 0.443 nan 8.280 nan 0.000 0.504 71 I N -0.198 120.333 120.570 -0.064 0.000 2.099 71 I HA -0.346 3.823 4.170 -0.000 0.000 0.239 71 I C 2.643 178.706 176.117 -0.090 0.000 1.066 71 I CA 1.761 62.984 61.300 -0.127 0.000 1.324 71 I CB -0.593 37.346 38.000 -0.102 0.000 1.037 71 I HN 0.477 nan 8.210 nan 0.000 0.401 72 H N 0.766 119.759 119.070 -0.128 0.000 2.319 72 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 72 H C 2.232 177.534 175.328 -0.043 0.000 1.092 72 H CA 1.885 57.838 56.048 -0.158 0.000 1.302 72 H CB 0.018 29.329 29.762 -0.752 0.000 1.373 72 H HN 0.356 nan 8.280 nan 0.000 0.497 73 Q N 0.293 120.118 119.800 0.041 0.000 2.061 73 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 73 Q C 2.171 178.101 176.000 -0.117 0.000 0.984 73 Q CA 1.355 57.167 55.803 0.015 0.000 0.846 73 Q CB 0.083 28.840 28.738 0.032 0.000 0.902 73 Q HN 0.578 nan 8.270 nan 0.000 0.421 74 Q N -0.040 119.616 119.800 -0.240 0.000 2.167 74 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 74 Q C 2.266 178.099 176.000 -0.278 0.000 0.970 74 Q CA 0.675 56.317 55.803 -0.270 0.000 0.855 74 Q CB -0.065 28.460 28.738 -0.354 0.000 0.911 74 Q HN 0.422 nan 8.270 nan 0.000 0.438 75 L N -1.268 119.740 121.223 -0.359 0.000 2.072 75 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 75 L C 1.172 177.553 176.870 -0.815 0.000 1.079 75 L CA 0.967 55.426 54.840 -0.635 0.000 0.752 75 L CB -0.096 41.440 42.059 -0.872 0.000 0.906 75 L HN 0.110 nan 8.230 nan 0.000 0.436 76 F N -0.547 119.208 119.950 -0.326 0.000 2.654 76 F HA 0.107 4.634 4.527 -0.000 0.000 0.303 76 F C 1.950 177.577 175.800 -0.287 0.000 1.099 76 F CA -0.447 57.346 58.000 -0.345 0.000 1.270 76 F CB -0.150 38.605 39.000 -0.408 0.000 1.024 76 F HN -0.037 nan 8.300 nan 0.000 0.548 77 K N 0.228 120.567 120.400 -0.102 0.000 2.127 77 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 77 K C 0.914 177.456 176.600 -0.097 0.000 1.047 77 K CA 2.061 58.303 56.287 -0.075 0.000 0.927 77 K CB -0.389 32.072 32.500 -0.066 0.000 0.716 77 K HN 0.249 nan 8.250 nan 0.000 0.450 78 N N 0.035 118.665 118.700 -0.117 0.000 2.398 78 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 78 N C 0.608 175.958 175.510 -0.268 0.000 1.122 78 N CA 0.830 53.816 53.050 -0.106 0.000 0.866 78 N CB 0.703 39.186 38.487 -0.006 0.000 0.970 78 N HN 0.351 nan 8.380 nan 0.000 0.462 79 T N -0.493 113.841 114.554 -0.366 0.000 3.087 79 T HA 0.239 4.589 4.350 -0.000 0.000 0.237 79 T C 0.334 174.568 174.700 -0.776 0.000 0.990 79 T CA 0.379 62.059 62.100 -0.699 0.000 1.160 79 T CB 0.319 68.820 68.868 -0.612 0.000 0.923 79 T HN -0.041 nan 8.240 nan 0.000 0.442 80 F N 1.323 121.036 119.950 -0.394 0.000 2.508 80 F HA 0.419 4.946 4.527 -0.000 0.000 0.325 80 F C 1.255 176.718 175.800 -0.563 0.000 1.090 80 F CA -1.001 56.585 58.000 -0.691 0.000 0.945 80 F CB 1.948 40.045 39.000 -1.504 0.000 1.156 80 F HN -0.030 nan 8.300 nan 0.000 0.463 81 E N 2.126 122.187 120.200 -0.233 0.000 2.274 81 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 81 E C 0.872 177.319 176.600 -0.254 0.000 0.996 81 E CA 0.897 57.249 56.400 -0.080 0.000 0.840 81 E CB 0.064 29.885 29.700 0.202 0.000 0.772 81 E HN 0.647 nan 8.360 nan 0.000 0.491 82 W N -0.307 120.641 121.300 -0.585 0.000 3.269 82 W HA 0.588 5.248 4.660 -0.000 0.000 0.413 82 W C 1.086 177.507 176.519 -0.163 0.000 1.057 82 W CA -0.011 56.720 57.345 -1.023 0.000 1.953 82 W CB -0.591 27.906 29.460 -1.605 0.000 1.053 82 W HN -0.097 nan 8.180 nan 0.000 0.753 83 A N 2.696 125.516 122.820 -0.001 0.000 1.883 83 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 83 A C 2.132 179.996 177.584 0.468 0.000 1.339 83 A CA 2.740 54.878 52.037 0.169 0.000 0.692 83 A CB -1.505 17.550 19.000 0.092 0.000 0.845 83 A HN 0.455 nan 8.150 nan 0.000 0.467 84 G N -2.561 106.528 108.800 0.481 0.000 3.440 84 G HA2 0.411 4.371 3.960 -0.000 0.000 0.263 84 G HA3 0.411 4.371 3.960 -0.000 0.000 0.263 84 G C -0.166 174.959 174.900 0.374 0.000 1.236 84 G CA -0.283 45.037 45.100 0.365 0.000 0.927 84 G HN 0.440 nan 8.290 nan 0.000 0.530 85 Y N -0.153 120.326 120.300 0.299 0.000 2.352 85 Y HA 0.482 5.032 4.550 -0.000 0.000 0.339 85 Y C 0.492 176.545 175.900 0.256 0.000 0.992 85 Y CA -1.116 57.130 58.100 0.242 0.000 1.100 85 Y CB 1.815 40.372 38.460 0.163 0.000 1.192 85 Y HN -0.133 nan 8.280 nan 0.000 0.458 86 L N 3.880 125.236 121.223 0.221 0.000 2.436 86 L HA 0.304 4.644 4.340 -0.000 0.000 0.265 86 L C 1.593 178.462 176.870 -0.001 0.000 1.168 86 L CA -0.282 54.574 54.840 0.026 0.000 0.815 86 L CB 0.766 42.849 42.059 0.040 0.000 1.109 86 L HN 0.717 nan 8.230 nan 0.000 0.462 87 R N 1.516 121.988 120.500 -0.047 0.000 2.235 87 R HA -0.106 4.234 4.340 -0.000 0.000 0.213 87 R C 1.501 177.789 176.300 -0.020 0.000 1.059 87 R CA 1.037 57.084 56.100 -0.088 0.000 0.997 87 R CB -0.462 29.740 30.300 -0.163 0.000 0.884 87 R HN 0.836 nan 8.270 nan 0.000 0.462 88 H N 0.438 119.474 119.070 -0.055 0.000 2.551 88 H HA 0.173 4.729 4.556 -0.000 0.000 0.266 88 H C 0.053 175.379 175.328 -0.003 0.000 0.977 88 H CA -0.115 55.912 56.048 -0.036 0.000 1.163 88 H CB 0.180 29.911 29.762 -0.051 0.000 1.381 88 H HN 0.080 nan 8.280 nan 0.000 0.581 89 I N 3.428 123.741 120.570 -0.428 0.000 2.339 89 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 89 I C -2.272 173.808 176.117 -0.060 0.000 0.994 89 I CA -2.684 58.472 61.300 -0.240 0.000 1.191 89 I CB 1.135 38.983 38.000 -0.254 0.000 1.343 89 I HN -0.098 nan 8.210 nan 0.000 0.458 90 P HA -0.008 nan 4.420 nan 0.000 0.264 90 P C -0.864 176.434 177.300 -0.003 0.000 1.179 90 P CA 0.352 63.432 63.100 -0.033 0.000 0.763 90 P CB 0.267 31.937 31.700 -0.050 0.000 0.806 91 F N 2.319 122.127 119.950 -0.236 0.000 2.477 91 F HA 0.338 4.865 4.527 -0.000 0.000 0.335 91 F C -0.403 175.183 175.800 -0.356 0.000 1.130 91 F CA -0.294 57.512 58.000 -0.323 0.000 0.948 91 F CB 1.135 39.857 39.000 -0.462 0.000 1.154 91 F HN 0.067 nan 8.300 nan 0.000 0.439 92 T N 6.957 120.980 114.554 -0.886 0.000 2.743 92 T HA 0.359 4.709 4.350 -0.000 0.000 0.293 92 T C -0.152 174.032 174.700 -0.859 0.000 0.945 92 T CA -0.046 61.682 62.100 -0.619 0.000 1.030 92 T CB 0.140 68.781 68.868 -0.379 0.000 0.912 92 T HN 0.304 nan 8.240 nan 0.000 0.483 93 F N 1.015 120.744 119.950 -0.369 0.000 2.399 93 F HA 0.406 4.933 4.527 -0.000 0.000 0.313 93 F C 1.831 177.548 175.800 -0.138 0.000 1.202 93 F CA -0.728 57.184 58.000 -0.148 0.000 1.192 93 F CB 0.367 39.372 39.000 0.009 0.000 1.256 93 F HN 0.632 nan 8.300 nan 0.000 0.558 94 A N 0.407 123.326 122.820 0.165 0.000 2.019 94 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 94 A C 1.638 179.260 177.584 0.063 0.000 1.164 94 A CA 1.703 53.788 52.037 0.079 0.000 0.644 94 A CB -1.030 18.027 19.000 0.094 0.000 0.805 94 A HN 0.811 nan 8.150 nan 0.000 0.449 95 D N -2.528 117.926 120.400 0.089 0.000 2.363 95 D HA 0.268 4.908 4.640 -0.000 0.000 0.226 95 D C 1.206 177.498 176.300 -0.013 0.000 1.020 95 D CA 1.146 55.161 54.000 0.026 0.000 0.892 95 D CB -0.335 40.464 40.800 -0.002 0.000 0.900 95 D HN 0.713 nan 8.370 nan 0.000 0.531 96 G N -0.365 108.429 108.800 -0.010 0.000 2.232 96 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 96 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 96 G C 0.506 175.346 174.900 -0.101 0.000 0.996 96 G CA 0.282 45.348 45.100 -0.057 0.000 0.626 96 G HN 0.798 nan 8.290 nan 0.000 0.509 97 T N -0.216 114.264 114.554 -0.124 0.000 2.910 97 T HA 0.607 4.957 4.350 -0.000 0.000 0.293 97 T C -0.037 174.597 174.700 -0.109 0.000 1.015 97 T CA 0.512 62.450 62.100 -0.269 0.000 1.094 97 T CB 2.103 70.664 68.868 -0.512 0.000 0.968 97 T HN 0.336 nan 8.240 nan 0.000 0.521 98 T N 2.044 116.496 114.554 -0.170 0.000 2.807 98 T HA 0.691 5.041 4.350 -0.000 0.000 0.279 98 T C -0.075 174.611 174.700 -0.024 0.000 0.993 98 T CA -0.609 61.443 62.100 -0.080 0.000 0.970 98 T CB 1.294 70.098 68.868 -0.107 0.000 0.950 98 T HN 1.033 nan 8.240 nan 0.000 0.441 99 A N 2.153 124.909 122.820 -0.106 0.000 2.311 99 A HA 1.036 5.356 4.320 -0.000 0.000 0.334 99 A C -0.313 177.104 177.584 -0.278 0.000 1.139 99 A CA -0.658 51.184 52.037 -0.325 0.000 0.830 99 A CB 1.155 19.567 19.000 -0.981 0.000 1.234 99 A HN 1.204 nan 8.150 nan 0.000 0.483 100 A N 0.490 123.202 122.820 -0.180 0.000 2.564 100 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 100 A C -0.404 177.215 177.584 0.058 0.000 1.102 100 A CA -0.657 51.361 52.037 -0.031 0.000 0.660 100 A CB 0.330 19.309 19.000 -0.035 0.000 1.283 100 A HN 0.871 nan 8.150 nan 0.000 0.430 101 M N 2.025 121.650 119.600 0.042 0.000 2.252 101 M HA 0.163 4.643 4.480 -0.000 0.000 0.329 101 M C -1.854 174.447 176.300 0.001 0.000 1.101 101 M CA -0.651 54.659 55.300 0.017 0.000 1.117 101 M CB 0.297 32.901 32.600 0.007 0.000 1.563 101 M HN 0.442 nan 8.290 nan 0.000 0.445 102 P HA 0.113 nan 4.420 nan 0.000 0.276 102 P C -1.325 175.963 177.300 -0.019 0.000 1.264 102 P CA 0.099 63.188 63.100 -0.020 0.000 0.769 102 P CB 0.202 31.884 31.700 -0.031 0.000 0.840 103 E N 3.779 123.972 120.200 -0.013 0.000 3.218 103 E HA 0.431 4.781 4.350 -0.000 0.000 0.265 103 E C 0.962 177.557 176.600 -0.009 0.000 1.393 103 E CA -0.622 55.772 56.400 -0.009 0.000 1.160 103 E CB 0.369 30.065 29.700 -0.005 0.000 1.272 103 E HN 0.424 nan 8.360 nan 0.000 0.720 104 M N -2.116 117.482 119.600 -0.003 0.000 1.504 104 M HA 0.435 4.915 4.480 -0.000 0.000 0.562 104 M C -0.864 175.442 176.300 0.010 0.000 2.223 104 M CA -0.588 54.712 55.300 -0.000 0.000 0.586 104 M CB 0.553 33.151 32.600 -0.004 0.000 4.295 104 M HN 0.088 nan 8.290 nan 0.000 0.860 105 K N 0.531 120.941 120.400 0.017 0.000 2.238 105 K HA 0.675 4.995 4.320 -0.000 0.000 0.239 105 K C -0.872 175.757 176.600 0.049 0.000 0.987 105 K CA -0.590 55.716 56.287 0.032 0.000 0.857 105 K CB 1.671 34.194 32.500 0.037 0.000 1.154 105 K HN 0.574 nan 8.250 nan 0.000 0.439 106 R N 0.002 120.546 120.500 0.073 0.000 3.049 106 R HA -0.125 4.215 4.340 -0.000 0.000 0.271 106 R C 0.170 176.520 176.300 0.083 0.000 1.087 106 R CA 0.172 56.349 56.100 0.127 0.000 0.711 106 R CB -2.558 27.826 30.300 0.141 0.000 1.373 106 R HN 0.720 nan 8.270 nan 0.000 0.385 107 T N -0.574 113.993 114.554 0.022 0.000 2.809 107 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 107 T C 1.995 176.626 174.700 -0.114 0.000 1.039 107 T CA 1.673 63.753 62.100 -0.033 0.000 1.141 107 T CB -0.093 68.748 68.868 -0.045 0.000 0.869 107 T HN 0.640 nan 8.240 nan 0.000 0.437 108 G N -0.159 108.519 108.800 -0.204 0.000 2.485 108 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.221 108 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.221 108 G C 0.526 174.936 174.900 -0.815 0.000 1.115 108 G CA 0.370 45.155 45.100 -0.525 0.000 0.751 108 G HN 0.610 nan 8.290 nan 0.000 0.567 109 W N 1.691 122.986 121.300 -0.009 0.000 2.159 109 W HA 0.414 5.074 4.660 -0.000 0.000 0.375 109 W C 0.223 176.734 176.519 -0.014 0.000 0.794 109 W CA -1.097 56.244 57.345 -0.007 0.000 2.716 109 W CB 0.468 29.928 29.460 0.000 0.000 1.583 109 W HN -0.121 nan 8.180 nan 0.000 0.702 110 K N 1.197 121.614 120.400 0.027 0.000 2.319 110 K HA 0.060 4.380 4.320 -0.000 0.000 0.265 110 K C 0.104 176.747 176.600 0.072 0.000 1.000 110 K CA -0.399 55.920 56.287 0.054 0.000 0.943 110 K CB 0.649 33.145 32.500 -0.007 0.000 0.950 110 K HN -0.132 nan 8.250 nan 0.000 0.485 111 N N 1.153 119.891 118.700 0.063 0.000 2.437 111 N HA 0.104 4.844 4.740 -0.000 0.000 0.243 111 N C 0.557 176.010 175.510 -0.095 0.000 1.041 111 N CA -0.088 52.987 53.050 0.042 0.000 0.940 111 N CB 1.200 39.747 38.487 0.099 0.000 1.133 111 N HN 0.657 nan 8.380 nan 0.000 0.506 112 A N 3.617 126.252 122.820 -0.308 0.000 1.958 112 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 112 A C 0.936 178.195 177.584 -0.542 0.000 1.178 112 A CA 1.420 53.122 52.037 -0.558 0.000 0.642 112 A CB -0.582 17.859 19.000 -0.933 0.000 0.816 112 A HN 0.647 nan 8.150 nan 0.000 0.453 113 F N -0.679 119.286 119.950 0.025 0.000 2.645 113 F HA 0.574 5.101 4.527 -0.000 0.000 0.300 113 F C 0.958 176.765 175.800 0.012 0.000 1.115 113 F CA -0.145 57.864 58.000 0.016 0.000 1.355 113 F CB -0.286 38.723 39.000 0.015 0.000 1.026 113 F HN 0.223 nan 8.300 nan 0.000 0.536 114 A N 0.376 123.258 122.820 0.104 0.000 2.337 114 A HA 0.668 4.988 4.320 -0.000 0.000 0.331 114 A C 0.071 177.675 177.584 0.034 0.000 1.137 114 A CA -0.716 51.365 52.037 0.073 0.000 0.807 114 A CB 0.706 19.742 19.000 0.060 0.000 1.250 114 A HN 0.171 nan 8.150 nan 0.000 0.468 115 I N 1.508 122.093 120.570 0.024 0.000 2.872 115 I HA -0.013 4.157 4.170 -0.000 0.000 0.291 115 I C 1.875 177.989 176.117 -0.004 0.000 1.216 115 I CA 0.689 61.992 61.300 0.004 0.000 1.424 115 I CB 0.837 38.832 38.000 -0.009 0.000 1.351 115 I HN 0.900 nan 8.210 nan 0.000 0.592 116 G N 4.368 113.163 108.800 -0.009 0.000 2.476 116 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 116 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 116 G C 0.000 174.896 174.900 -0.008 0.000 1.164 116 G CA 1.458 46.557 45.100 -0.002 0.000 0.768 116 G HN 0.908 nan 8.290 nan 0.000 0.560 117 D N -4.268 116.111 120.400 -0.036 0.000 2.755 117 D HA 0.285 4.925 4.640 -0.000 0.000 0.277 117 D C 0.256 176.512 176.300 -0.074 0.000 1.261 117 D CA -0.659 53.315 54.000 -0.042 0.000 0.759 117 D CB 0.302 41.085 40.800 -0.028 0.000 1.279 117 D HN -0.111 nan 8.370 nan 0.000 0.420 118 E N -0.018 120.145 120.200 -0.062 0.000 2.160 118 E HA -0.066 4.283 4.350 -0.000 0.000 0.195 118 E C 1.543 178.080 176.600 -0.104 0.000 0.991 118 E CA 1.273 57.633 56.400 -0.067 0.000 0.810 118 E CB -0.143 29.529 29.700 -0.047 0.000 0.742 118 E HN 0.500 nan 8.360 nan 0.000 0.466 119 I N 0.710 121.194 120.570 -0.143 0.000 2.142 119 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 119 I C 2.389 178.340 176.117 -0.278 0.000 1.078 119 I CA 1.382 62.555 61.300 -0.210 0.000 1.343 119 I CB -0.379 37.472 38.000 -0.248 0.000 1.046 119 I HN 0.172 nan 8.210 nan 0.000 0.405 120 Q N 0.304 119.887 119.800 -0.362 0.000 2.061 120 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 120 Q C 2.205 178.107 176.000 -0.164 0.000 0.984 120 Q CA 1.870 57.485 55.803 -0.313 0.000 0.846 120 Q CB -0.280 28.299 28.738 -0.266 0.000 0.902 120 Q HN 0.500 nan 8.270 nan 0.000 0.421 121 E N -0.108 120.020 120.200 -0.121 0.000 2.085 121 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 121 E C 2.017 178.574 176.600 -0.071 0.000 0.994 121 E CA 1.176 57.532 56.400 -0.075 0.000 0.801 121 E CB -0.177 29.490 29.700 -0.054 0.000 0.743 121 E HN 0.425 nan 8.360 nan 0.000 0.453 122 G N 0.967 109.716 108.800 -0.086 0.000 2.402 122 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 122 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 122 G C 1.593 176.446 174.900 -0.079 0.000 1.162 122 G CA 0.508 45.563 45.100 -0.075 0.000 0.777 122 G HN 0.179 nan 8.290 nan 0.000 0.539 123 L N -0.258 120.898 121.223 -0.110 0.000 2.072 123 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 123 L C 3.148 179.982 176.870 -0.061 0.000 1.079 123 L CA 0.990 55.767 54.840 -0.104 0.000 0.752 123 L CB -0.451 41.521 42.059 -0.145 0.000 0.906 123 L HN 0.251 nan 8.230 nan 0.000 0.436 124 Q N -0.345 119.419 119.800 -0.059 0.000 2.096 124 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 124 Q C 2.315 178.306 176.000 -0.016 0.000 0.982 124 Q CA 1.665 57.448 55.803 -0.032 0.000 0.850 124 Q CB -0.198 28.519 28.738 -0.034 0.000 0.901 124 Q HN 0.346 nan 8.270 nan 0.000 0.422 125 R N 0.381 120.869 120.500 -0.020 0.000 2.083 125 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 125 R C 2.267 178.573 176.300 0.010 0.000 1.137 125 R CA 1.249 57.346 56.100 -0.006 0.000 0.951 125 R CB -0.339 29.954 30.300 -0.012 0.000 0.851 125 R HN 0.216 nan 8.270 nan 0.000 0.434 126 L N 1.555 122.781 121.223 0.006 0.000 1.971 126 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 126 L C 1.414 178.320 176.870 0.061 0.000 1.072 126 L CA 2.144 57.004 54.840 0.032 0.000 0.758 126 L CB -0.755 41.304 42.059 0.002 0.000 0.889 126 L HN 0.199 nan 8.230 nan 0.000 0.433 127 D N -0.915 119.516 120.400 0.051 0.000 2.172 127 D HA -0.259 4.381 4.640 -0.000 0.000 0.196 127 D C 2.154 178.488 176.300 0.056 0.000 0.999 127 D CA 1.500 55.543 54.000 0.072 0.000 0.856 127 D CB -0.100 40.726 40.800 0.044 0.000 0.934 127 D HN 0.459 nan 8.370 nan 0.000 0.453 128 Q N 0.017 119.837 119.800 0.034 0.000 2.083 128 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 128 Q C 2.099 178.120 176.000 0.035 0.000 0.969 128 Q CA 2.148 57.965 55.803 0.024 0.000 0.838 128 Q CB -0.457 28.288 28.738 0.012 0.000 0.900 128 Q HN 0.422 nan 8.270 nan 0.000 0.436 129 T N -1.850 112.732 114.554 0.046 0.000 2.812 129 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 129 T C 1.883 176.624 174.700 0.069 0.000 1.042 129 T CA 1.001 63.132 62.100 0.051 0.000 1.140 129 T CB -0.461 68.437 68.868 0.051 0.000 0.870 129 T HN 0.265 nan 8.240 nan 0.000 0.445 130 L N 1.169 122.448 121.223 0.094 0.000 2.042 130 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 130 L C 3.367 180.299 176.870 0.104 0.000 1.076 130 L CA 1.363 56.272 54.840 0.115 0.000 0.749 130 L CB -0.809 41.353 42.059 0.172 0.000 0.893 130 L HN 0.430 nan 8.230 nan 0.000 0.432 131 A N -0.098 122.773 122.820 0.085 0.000 1.902 131 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 131 A C 2.123 179.737 177.584 0.051 0.000 1.181 131 A CA 1.753 53.825 52.037 0.058 0.000 0.623 131 A CB -0.426 18.584 19.000 0.017 0.000 0.818 131 A HN 0.460 nan 8.150 nan 0.000 0.443 132 E N -0.518 119.710 120.200 0.045 0.000 2.274 132 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 132 E C 1.064 177.693 176.600 0.048 0.000 0.996 132 E CA 0.842 57.265 56.400 0.039 0.000 0.840 132 E CB 0.017 29.736 29.700 0.032 0.000 0.772 132 E HN 0.550 nan 8.360 nan 0.000 0.491 133 K N 0.576 121.012 120.400 0.060 0.000 2.399 133 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 133 K C -0.361 176.285 176.600 0.077 0.000 1.023 133 K CA -0.140 56.187 56.287 0.067 0.000 1.127 133 K CB 0.522 33.064 32.500 0.070 0.000 0.856 133 K HN -0.021 nan 8.250 nan 0.000 0.514 134 N N 2.491 121.239 118.700 0.079 0.000 2.725 134 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 134 N C -0.905 174.662 175.510 0.094 0.000 1.031 134 N CA 0.859 53.963 53.050 0.089 0.000 0.720 134 N CB -1.639 36.893 38.487 0.075 0.000 0.930 134 N HN 0.356 nan 8.380 nan 0.000 0.543 135 N N -0.784 117.973 118.700 0.095 0.000 2.725 135 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 135 N C 0.024 175.569 175.510 0.058 0.000 1.103 135 N CA 1.192 54.266 53.050 0.041 0.000 0.707 135 N CB -1.451 37.044 38.487 0.013 0.000 1.043 135 N HN 0.720 nan 8.380 nan 0.000 0.553 136 L N -2.326 118.970 121.223 0.122 0.000 3.548 136 L HA -0.342 3.998 4.340 -0.000 0.000 0.443 136 L C 1.541 178.554 176.870 0.238 0.000 1.286 136 L CA 0.850 55.818 54.840 0.214 0.000 0.863 136 L CB -1.745 40.504 42.059 0.317 0.000 1.734 136 L HN 0.407 nan 8.230 nan 0.000 0.873 137 Q N 1.012 120.892 119.800 0.134 0.000 1.961 137 Q HA 0.042 4.382 4.340 -0.000 0.000 0.197 137 Q C 1.734 177.782 176.000 0.080 0.000 0.977 137 Q CA 1.481 57.332 55.803 0.080 0.000 0.830 137 Q CB 0.005 28.773 28.738 0.051 0.000 0.896 137 Q HN 0.611 nan 8.270 nan 0.000 0.437 138 G N 0.670 109.518 108.800 0.080 0.000 3.455 138 G HA2 0.325 4.285 3.960 -0.000 0.000 0.250 138 G HA3 0.325 4.285 3.960 -0.000 0.000 0.250 138 G C -0.483 174.479 174.900 0.103 0.000 1.071 138 G CA -0.020 45.120 45.100 0.067 0.000 1.812 138 G HN 0.046 nan 8.290 nan 0.000 0.643 139 L N -0.139 121.191 121.223 0.179 0.000 2.286 139 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 139 L C 0.958 177.991 176.870 0.272 0.000 1.012 139 L CA -1.161 53.804 54.840 0.209 0.000 0.818 139 L CB 1.988 44.193 42.059 0.245 0.000 1.337 139 L HN 0.189 nan 8.230 nan 0.000 0.438 140 T N -3.257 111.401 114.554 0.173 0.000 2.824 140 T HA 0.292 4.642 4.350 -0.000 0.000 0.277 140 T C 1.033 175.723 174.700 -0.016 0.000 0.975 140 T CA -0.543 61.649 62.100 0.154 0.000 0.966 140 T CB 1.289 70.209 68.868 0.087 0.000 1.054 140 T HN 0.501 nan 8.240 nan 0.000 0.533 141 R N 0.316 120.773 120.500 -0.072 0.000 2.073 141 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 141 R C 2.522 178.787 176.300 -0.057 0.000 1.134 141 R CA 1.943 57.906 56.100 -0.229 0.000 0.952 141 R CB -0.348 29.925 30.300 -0.046 0.000 0.850 141 R HN 0.789 nan 8.270 nan 0.000 0.433 142 E N 0.339 120.533 120.200 -0.010 0.000 2.038 142 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 142 E C 1.977 178.573 176.600 -0.008 0.000 1.000 142 E CA 1.381 57.781 56.400 -0.002 0.000 0.803 142 E CB -0.080 29.622 29.700 0.003 0.000 0.750 142 E HN 0.456 nan 8.360 nan 0.000 0.448 143 E N 0.214 120.420 120.200 0.010 0.000 2.058 143 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 143 E C 1.949 178.563 176.600 0.023 0.000 0.997 143 E CA 1.147 57.559 56.400 0.020 0.000 0.801 143 E CB -0.278 29.453 29.700 0.051 0.000 0.746 143 E HN 0.192 nan 8.360 nan 0.000 0.450 144 F N 2.457 122.340 119.950 -0.112 0.000 2.102 144 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 144 F C 1.831 177.596 175.800 -0.057 0.000 1.105 144 F CA 1.430 59.370 58.000 -0.100 0.000 1.239 144 F CB -0.145 38.691 39.000 -0.272 0.000 0.991 144 F HN -0.096 nan 8.300 nan 0.000 0.474 145 N N -0.033 118.611 118.700 -0.092 0.000 2.166 145 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 145 N C 2.170 177.486 175.510 -0.324 0.000 1.019 145 N CA 1.383 54.331 53.050 -0.171 0.000 0.856 145 N CB -0.852 37.647 38.487 0.019 0.000 0.993 145 N HN 0.366 nan 8.380 nan 0.000 0.426 146 S N 0.569 116.143 115.700 -0.209 0.000 2.368 146 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 146 S C 1.600 176.077 174.600 -0.205 0.000 1.030 146 S CA 0.958 59.044 58.200 -0.191 0.000 0.999 146 S CB 0.006 63.143 63.200 -0.105 0.000 0.844 146 S HN 0.210 nan 8.310 nan 0.000 0.459 147 E N 1.057 121.139 120.200 -0.197 0.000 2.072 147 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 147 E C 2.413 178.908 176.600 -0.174 0.000 0.982 147 E CA 1.020 57.330 56.400 -0.149 0.000 0.803 147 E CB -0.645 28.996 29.700 -0.099 0.000 0.755 147 E HN 0.590 nan 8.360 nan 0.000 0.453 148 A N 1.432 124.050 122.820 -0.336 0.000 1.902 148 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 148 A C 2.315 179.731 177.584 -0.280 0.000 1.181 148 A CA 1.053 52.952 52.037 -0.231 0.000 0.623 148 A CB -0.690 18.083 19.000 -0.379 0.000 0.818 148 A HN 0.156 nan 8.150 nan 0.000 0.443 149 I N -0.511 119.718 120.570 -0.568 0.000 2.208 149 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 149 I C 2.569 178.574 176.117 -0.186 0.000 1.097 149 I CA 1.548 62.504 61.300 -0.573 0.000 1.363 149 I CB -0.358 37.255 38.000 -0.646 0.000 1.051 149 I HN 0.430 nan 8.210 nan 0.000 0.413 150 E N 0.639 120.762 120.200 -0.129 0.000 2.051 150 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 150 E C 2.372 178.992 176.600 0.034 0.000 0.991 150 E CA 1.202 57.580 56.400 -0.038 0.000 0.799 150 E CB -0.084 29.595 29.700 -0.035 0.000 0.748 150 E HN 0.483 nan 8.360 nan 0.000 0.449 151 L N -0.076 121.204 121.223 0.095 0.000 2.056 151 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 151 L C 2.414 179.448 176.870 0.274 0.000 1.078 151 L CA 0.904 55.885 54.840 0.235 0.000 0.749 151 L CB -0.397 41.917 42.059 0.425 0.000 0.901 151 L HN 0.122 nan 8.230 nan 0.000 0.433 152 F N 1.307 121.228 119.950 -0.049 0.000 2.075 152 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 152 F C 2.376 178.131 175.800 -0.075 0.000 1.113 152 F CA 1.701 59.553 58.000 -0.247 0.000 1.218 152 F CB -0.185 38.556 39.000 -0.431 0.000 0.984 152 F HN 0.082 nan 8.300 nan 0.000 0.472 153 N N -0.025 118.792 118.700 0.195 0.000 2.094 153 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 153 N C 2.125 177.633 175.510 -0.003 0.000 1.023 153 N CA 1.502 54.614 53.050 0.104 0.000 0.857 153 N CB -0.974 37.560 38.487 0.077 0.000 1.013 153 N HN 0.309 nan 8.380 nan 0.000 0.426 154 S N 0.218 115.921 115.700 0.004 0.000 2.351 154 S HA -0.081 4.389 4.470 -0.000 0.000 0.220 154 S C 1.829 176.396 174.600 -0.056 0.000 1.035 154 S CA 0.835 59.027 58.200 -0.013 0.000 1.031 154 S CB -0.464 62.744 63.200 0.013 0.000 0.928 154 S HN 0.242 nan 8.310 nan 0.000 0.433 155 L N 2.511 123.690 121.223 -0.073 0.000 2.083 155 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 155 L C 2.035 178.778 176.870 -0.212 0.000 1.083 155 L CA 1.890 56.650 54.840 -0.134 0.000 0.752 155 L CB -1.015 40.984 42.059 -0.101 0.000 0.899 155 L HN 0.454 nan 8.230 nan 0.000 0.433 156 N N -1.453 117.075 118.700 -0.288 0.000 2.188 156 N HA -0.197 4.543 4.740 -0.000 0.000 0.184 156 N C 1.675 177.084 175.510 -0.169 0.000 1.018 156 N CA 0.909 53.777 53.050 -0.303 0.000 0.858 156 N CB 0.080 38.377 38.487 -0.316 0.000 0.989 156 N HN 0.557 nan 8.380 nan 0.000 0.426 157 Q N 0.537 120.287 119.800 -0.084 0.000 2.119 157 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 157 Q C 2.247 178.255 176.000 0.013 0.000 0.972 157 Q CA 0.674 56.471 55.803 -0.010 0.000 0.847 157 Q CB -0.055 28.682 28.738 -0.002 0.000 0.903 157 Q HN 0.487 nan 8.270 nan 0.000 0.433 158 L N 0.026 121.223 121.223 -0.042 0.000 2.127 158 L HA -0.164 4.175 4.340 -0.000 0.000 0.211 158 L C 0.461 177.340 176.870 0.014 0.000 1.089 158 L CA 0.791 55.604 54.840 -0.046 0.000 0.757 158 L CB -0.605 41.389 42.059 -0.108 0.000 0.899 158 L HN 0.453 nan 8.230 nan 0.000 0.434 159 H N -1.085 117.913 119.070 -0.119 0.000 2.592 159 H HA -0.097 4.459 4.556 -0.000 0.000 0.323 159 H C -1.555 173.676 175.328 -0.163 0.000 1.117 159 H CA 0.428 56.413 56.048 -0.105 0.000 1.120 159 H CB -0.561 29.155 29.762 -0.078 0.000 1.561 159 H HN 0.334 nan 8.280 nan 0.000 0.409 160 P HA -0.118 nan 4.420 nan 0.000 0.222 160 P C 0.389 177.383 177.300 -0.510 0.000 1.147 160 P CA 1.119 63.985 63.100 -0.389 0.000 0.790 160 P CB 0.145 31.477 31.700 -0.613 0.000 0.780 161 F N -1.056 118.813 119.950 -0.137 0.000 2.470 161 F HA 0.470 4.997 4.527 -0.000 0.000 0.329 161 F C 1.973 177.637 175.800 -0.226 0.000 1.072 161 F CA -1.117 56.742 58.000 -0.234 0.000 0.989 161 F CB 0.616 39.382 39.000 -0.390 0.000 1.193 161 F HN -0.400 nan 8.300 nan 0.000 0.481 162 R N 0.860 121.187 120.500 -0.289 0.000 2.139 162 R HA -0.103 4.237 4.340 -0.000 0.000 0.243 162 R C -0.209 175.922 176.300 -0.282 0.000 1.145 162 R CA 1.757 57.505 56.100 -0.587 0.000 0.976 162 R CB -0.194 29.197 30.300 -1.516 0.000 0.866 162 R HN 0.715 nan 8.270 nan 0.000 0.449 163 E N -3.944 116.245 120.200 -0.019 0.000 2.401 163 E HA 0.445 4.795 4.350 -0.000 0.000 0.280 163 E C -0.447 176.238 176.600 0.141 0.000 1.039 163 E CA 0.154 56.614 56.400 0.100 0.000 0.814 163 E CB 1.208 30.951 29.700 0.071 0.000 1.275 163 E HN 0.127 nan 8.360 nan 0.000 0.448 164 G N 2.383 111.226 108.800 0.071 0.000 2.141 164 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 164 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 164 G C 0.626 175.707 174.900 0.301 0.000 0.982 164 G CA 0.391 45.523 45.100 0.055 0.000 0.662 164 G HN 0.436 nan 8.290 nan 0.000 0.527 165 N N 0.771 119.620 118.700 0.249 0.000 2.120 165 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 165 N C 2.429 178.021 175.510 0.136 0.000 1.024 165 N CA 1.826 55.007 53.050 0.218 0.000 0.852 165 N CB -0.613 37.891 38.487 0.028 0.000 1.003 165 N HN 0.582 nan 8.380 nan 0.000 0.424 166 G N 1.720 110.580 108.800 0.100 0.000 2.480 166 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.216 166 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.216 166 G C 1.724 176.685 174.900 0.100 0.000 1.200 166 G CA 0.725 45.870 45.100 0.074 0.000 0.782 166 G HN 0.310 nan 8.290 nan 0.000 0.554 167 R N 0.098 120.688 120.500 0.149 0.000 2.096 167 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 167 R C 2.997 179.377 176.300 0.133 0.000 1.127 167 R CA 1.825 57.999 56.100 0.123 0.000 0.968 167 R CB -0.694 29.676 30.300 0.116 0.000 0.861 167 R HN 0.552 nan 8.270 nan 0.000 0.440 168 T N -1.897 112.775 114.554 0.196 0.000 2.904 168 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 168 T C 1.962 176.801 174.700 0.232 0.000 1.059 168 T CA 0.829 63.052 62.100 0.205 0.000 1.137 168 T CB -0.021 69.014 68.868 0.278 0.000 0.879 168 T HN 0.217 nan 8.240 nan 0.000 0.467 169 Q N 0.643 120.563 119.800 0.200 0.000 2.046 169 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 169 Q C 2.666 178.857 176.000 0.318 0.000 0.975 169 Q CA 1.055 56.986 55.803 0.214 0.000 0.836 169 Q CB -0.021 28.730 28.738 0.020 0.000 0.896 169 Q HN 0.536 nan 8.270 nan 0.000 0.428 170 R N 0.096 120.647 120.500 0.085 0.000 2.091 170 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 170 R C 2.351 178.734 176.300 0.140 0.000 1.136 170 R CA 1.334 57.318 56.100 -0.192 0.000 0.959 170 R CB -0.375 29.778 30.300 -0.245 0.000 0.856 170 R HN 0.306 nan 8.270 nan 0.000 0.437 171 L N -0.086 121.269 121.223 0.220 0.000 2.109 171 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 171 L C 2.075 179.157 176.870 0.352 0.000 1.086 171 L CA 1.191 56.188 54.840 0.261 0.000 0.760 171 L CB -0.235 41.925 42.059 0.168 0.000 0.910 171 L HN 0.174 nan 8.230 nan 0.000 0.437 172 F N 0.178 120.261 119.950 0.221 0.000 2.161 172 F HA -0.305 4.222 4.527 -0.000 0.000 0.300 172 F C 1.877 177.827 175.800 0.251 0.000 1.089 172 F CA 1.914 60.054 58.000 0.232 0.000 1.282 172 F CB -0.236 38.827 39.000 0.104 0.000 1.010 172 F HN -0.006 nan 8.300 nan 0.000 0.485 173 F N 0.171 120.425 119.950 0.507 0.000 2.387 173 F HA 0.041 4.568 4.527 -0.000 0.000 0.294 173 F C 2.371 178.445 175.800 0.456 0.000 1.093 173 F CA 1.014 59.307 58.000 0.488 0.000 1.420 173 F CB -0.678 38.719 39.000 0.663 0.000 1.086 173 F HN -0.020 nan 8.300 nan 0.000 0.531 174 E N 0.652 121.235 120.200 0.639 0.000 2.058 174 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 174 E C 1.707 178.489 176.600 0.302 0.000 0.997 174 E CA 1.840 58.515 56.400 0.459 0.000 0.801 174 E CB -0.063 29.884 29.700 0.411 0.000 0.746 174 E HN 0.217 nan 8.360 nan 0.000 0.450 175 N N 0.129 118.999 118.700 0.284 0.000 2.331 175 N HA -0.101 4.638 4.740 -0.000 0.000 0.180 175 N C 1.569 177.174 175.510 0.157 0.000 1.019 175 N CA 0.468 53.671 53.050 0.255 0.000 0.881 175 N CB -0.176 38.535 38.487 0.373 0.000 0.972 175 N HN 0.176 nan 8.380 nan 0.000 0.435 176 L N 0.748 121.961 121.223 -0.015 0.000 2.005 176 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 176 L C 2.010 178.866 176.870 -0.024 0.000 1.072 176 L CA 1.464 56.075 54.840 -0.382 0.000 0.744 176 L CB -0.847 41.006 42.059 -0.343 0.000 0.895 176 L HN 0.119 nan 8.230 nan 0.000 0.433 177 A N -0.831 122.142 122.820 0.254 0.000 1.902 177 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 177 A C 2.436 179.962 177.584 -0.096 0.000 1.181 177 A CA 1.969 54.048 52.037 0.070 0.000 0.623 177 A CB -0.601 18.586 19.000 0.310 0.000 0.818 177 A HN 0.464 nan 8.150 nan 0.000 0.443 178 K N -0.413 119.995 120.400 0.013 0.000 2.057 178 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 178 K C 2.218 178.790 176.600 -0.047 0.000 1.049 178 K CA 1.167 57.449 56.287 -0.010 0.000 0.931 178 K CB -0.321 32.209 32.500 0.049 0.000 0.714 178 K HN 0.393 nan 8.250 nan 0.000 0.440 179 A N 0.989 123.799 122.820 -0.017 0.000 1.883 179 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 179 A C 2.209 179.740 177.584 -0.088 0.000 1.186 179 A CA 1.982 54.010 52.037 -0.016 0.000 0.624 179 A CB -0.775 18.257 19.000 0.054 0.000 0.822 179 A HN 0.447 nan 8.150 nan 0.000 0.444 180 A N -2.073 120.657 122.820 -0.151 0.000 2.239 180 A HA 0.383 4.703 4.320 -0.000 0.000 0.209 180 A C 1.800 179.160 177.584 -0.373 0.000 1.171 180 A CA 1.338 53.261 52.037 -0.189 0.000 0.768 180 A CB -0.967 17.935 19.000 -0.162 0.000 0.790 180 A HN 1.978 nan 8.150 nan 0.000 0.478 181 G N -2.159 106.411 108.800 -0.384 0.000 2.176 181 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 181 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 181 G C 0.207 174.746 174.900 -0.602 0.000 0.986 181 G CA 0.329 45.146 45.100 -0.472 0.000 0.643 181 G HN 0.665 nan 8.290 nan 0.000 0.522 182 H N -0.431 118.460 119.070 -0.300 0.000 3.247 182 H HA 0.695 5.251 4.556 -0.000 0.000 0.262 182 H C 0.032 175.258 175.328 -0.170 0.000 1.646 182 H CA -0.243 55.643 56.048 -0.270 0.000 1.600 182 H CB 0.655 30.135 29.762 -0.471 0.000 1.635 182 H HN 0.305 nan 8.280 nan 0.000 0.915 183 Q N 0.386 120.217 119.800 0.051 0.000 2.421 183 Q HA 0.513 4.853 4.340 -0.000 0.000 0.280 183 Q C -1.169 174.853 176.000 0.037 0.000 1.085 183 Q CA -0.618 55.201 55.803 0.028 0.000 0.807 183 Q CB 2.892 31.632 28.738 0.004 0.000 1.405 183 Q HN 0.343 nan 8.270 nan 0.000 0.419 184 L N 2.900 124.116 121.223 -0.012 0.000 2.490 184 L HA 0.311 4.651 4.340 -0.000 0.000 0.261 184 L C -1.216 175.470 176.870 -0.308 0.000 1.232 184 L CA -0.561 54.137 54.840 -0.235 0.000 0.892 184 L CB 1.188 43.124 42.059 -0.205 0.000 1.085 184 L HN 0.483 nan 8.230 nan 0.000 0.491 185 N N 1.636 120.185 118.700 -0.251 0.000 2.466 185 N HA 0.155 4.895 4.740 -0.000 0.000 0.263 185 N C 0.562 175.955 175.510 -0.196 0.000 1.178 185 N CA -0.023 52.946 53.050 -0.135 0.000 0.983 185 N CB 0.220 38.664 38.487 -0.072 0.000 1.331 185 N HN 0.327 nan 8.380 nan 0.000 0.500 186 F N 0.039 119.976 119.950 -0.022 0.000 2.661 186 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 186 F C 2.302 178.099 175.800 -0.006 0.000 1.137 186 F CA 0.206 58.184 58.000 -0.036 0.000 1.454 186 F CB -0.122 38.882 39.000 0.005 0.000 1.103 186 F HN 0.406 nan 8.300 nan 0.000 0.577 187 S N -0.058 115.737 115.700 0.159 0.000 2.469 187 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 187 S C 1.550 176.189 174.600 0.066 0.000 0.998 187 S CA 0.862 59.123 58.200 0.103 0.000 0.957 187 S CB -0.747 62.498 63.200 0.075 0.000 0.764 187 S HN 0.477 nan 8.310 nan 0.000 0.514 188 L N 0.901 122.147 121.223 0.038 0.000 2.611 188 L HA 0.362 4.702 4.340 -0.000 0.000 0.229 188 L C -0.237 176.640 176.870 0.012 0.000 1.137 188 L CA -0.125 54.726 54.840 0.018 0.000 0.901 188 L CB -0.188 41.863 42.059 -0.014 0.000 1.098 188 L HN 0.276 nan 8.230 nan 0.000 0.456 189 I N 0.783 121.377 120.570 0.040 0.000 2.362 189 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 189 I C 0.821 176.976 176.117 0.064 0.000 0.994 189 I CA -0.240 61.083 61.300 0.039 0.000 1.158 189 I CB 1.557 39.601 38.000 0.074 0.000 1.315 189 I HN 0.055 nan 8.210 nan 0.000 0.451 190 T N 2.721 117.304 114.554 0.049 0.000 2.856 190 T HA 0.192 4.542 4.350 -0.000 0.000 0.306 190 T C 1.192 175.932 174.700 0.066 0.000 1.062 190 T CA -0.337 61.798 62.100 0.059 0.000 1.083 190 T CB 1.295 70.198 68.868 0.060 0.000 0.984 190 T HN 0.549 nan 8.240 nan 0.000 0.542 191 K N 0.292 120.733 120.400 0.068 0.000 2.103 191 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 191 K C 2.321 178.963 176.600 0.070 0.000 1.048 191 K CA 1.667 57.998 56.287 0.073 0.000 0.930 191 K CB -0.168 32.374 32.500 0.070 0.000 0.716 191 K HN 0.767 nan 8.250 nan 0.000 0.444 192 E N 0.987 121.225 120.200 0.064 0.000 2.051 192 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 192 E C 1.941 178.572 176.600 0.052 0.000 0.991 192 E CA 1.425 57.861 56.400 0.059 0.000 0.799 192 E CB -0.004 29.732 29.700 0.059 0.000 0.748 192 E HN 0.140 nan 8.360 nan 0.000 0.449 193 R N -0.660 119.865 120.500 0.042 0.000 2.083 193 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 193 R C 2.289 178.612 176.300 0.039 0.000 1.137 193 R CA 1.838 57.951 56.100 0.021 0.000 0.951 193 R CB -0.235 30.060 30.300 -0.008 0.000 0.851 193 R HN 0.249 nan 8.270 nan 0.000 0.434 194 M N 0.141 119.778 119.600 0.062 0.000 2.144 194 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 194 M C 2.277 178.637 176.300 0.099 0.000 1.067 194 M CA 1.680 57.037 55.300 0.094 0.000 1.095 194 M CB -0.499 32.171 32.600 0.117 0.000 1.365 194 M HN 0.334 nan 8.290 nan 0.000 0.406 195 M N -0.591 119.058 119.600 0.082 0.000 2.099 195 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 195 M C 1.908 178.250 176.300 0.071 0.000 1.067 195 M CA 1.425 56.772 55.300 0.078 0.000 1.124 195 M CB -0.133 32.508 32.600 0.069 0.000 1.353 195 M HN 0.012 nan 8.290 nan 0.000 0.410 196 V N 0.567 120.518 119.914 0.060 0.000 2.343 196 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 196 V C 2.598 178.728 176.094 0.060 0.000 1.051 196 V CA 1.898 64.230 62.300 0.053 0.000 1.036 196 V CB -1.492 30.356 31.823 0.042 0.000 0.654 196 V HN 0.652 nan 8.190 nan 0.000 0.451 197 A N -0.559 122.301 122.820 0.067 0.000 1.877 197 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 197 A C 2.499 180.142 177.584 0.098 0.000 1.186 197 A CA 2.232 54.317 52.037 0.079 0.000 0.620 197 A CB -0.745 18.306 19.000 0.084 0.000 0.822 197 A HN 0.494 nan 8.150 nan 0.000 0.443 198 S N -0.361 115.410 115.700 0.118 0.000 2.353 198 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 198 S C 1.935 176.586 174.600 0.085 0.000 1.035 198 S CA 1.533 59.806 58.200 0.122 0.000 1.025 198 S CB -0.619 62.655 63.200 0.123 0.000 0.902 198 S HN 0.335 nan 8.310 nan 0.000 0.440 199 V N 2.191 122.149 119.914 0.074 0.000 2.324 199 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 199 V C 2.612 178.737 176.094 0.051 0.000 1.060 199 V CA 1.818 64.153 62.300 0.060 0.000 1.042 199 V CB -1.279 30.576 31.823 0.055 0.000 0.650 199 V HN 0.556 nan 8.190 nan 0.000 0.450 200 A N -0.326 122.526 122.820 0.053 0.000 1.902 200 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 200 A C 2.361 179.969 177.584 0.041 0.000 1.181 200 A CA 2.159 54.223 52.037 0.045 0.000 0.623 200 A CB -0.591 18.438 19.000 0.047 0.000 0.818 200 A HN 0.376 nan 8.150 nan 0.000 0.443 201 V N -0.408 119.535 119.914 0.049 0.000 2.323 201 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 201 V C 2.976 179.091 176.094 0.035 0.000 1.041 201 V CA 1.758 64.083 62.300 0.042 0.000 1.025 201 V CB -1.217 30.639 31.823 0.054 0.000 0.656 201 V HN 0.577 nan 8.190 nan 0.000 0.451 202 A N -0.564 122.281 122.820 0.041 0.000 2.015 202 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 202 A C 2.254 179.855 177.584 0.028 0.000 1.163 202 A CA 1.828 53.886 52.037 0.034 0.000 0.646 202 A CB -0.272 18.753 19.000 0.042 0.000 0.806 202 A HN 0.645 nan 8.150 nan 0.000 0.448 203 E N -0.419 119.799 120.200 0.029 0.000 2.045 203 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 203 E C 1.389 178.000 176.600 0.019 0.000 0.968 203 E CA 0.767 57.181 56.400 0.024 0.000 0.813 203 E CB -0.007 29.709 29.700 0.027 0.000 0.780 203 E HN 0.569 nan 8.360 nan 0.000 0.455 204 N N -0.617 118.095 118.700 0.020 0.000 2.388 204 N HA 0.041 4.781 4.740 -0.000 0.000 0.176 204 N C 0.920 176.438 175.510 0.013 0.000 1.062 204 N CA 0.934 53.994 53.050 0.016 0.000 0.895 204 N CB 1.237 39.735 38.487 0.017 0.000 1.018 204 N HN 0.345 nan 8.380 nan 0.000 0.456 205 G N 1.704 110.513 108.800 0.015 0.000 2.143 205 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 205 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 205 G C -0.377 174.529 174.900 0.010 0.000 0.991 205 G CA 0.231 45.338 45.100 0.011 0.000 0.689 205 G HN 0.391 nan 8.290 nan 0.000 0.522 206 D N 0.244 120.654 120.400 0.016 0.000 2.316 206 D HA 0.408 5.048 4.640 -0.000 0.000 0.245 206 D C 1.624 177.935 176.300 0.019 0.000 1.171 206 D CA -0.520 53.489 54.000 0.016 0.000 0.856 206 D CB 0.513 41.326 40.800 0.021 0.000 1.090 206 D HN 0.155 nan 8.370 nan 0.000 0.476 207 L N 3.051 124.280 121.223 0.008 0.000 2.446 207 L HA 0.044 4.383 4.340 -0.000 0.000 0.219 207 L C 2.043 178.922 176.870 0.016 0.000 1.116 207 L CA 0.166 55.007 54.840 0.001 0.000 0.844 207 L CB 0.016 42.060 42.059 -0.025 0.000 0.970 207 L HN 0.450 nan 8.230 nan 0.000 0.457 208 E N 0.768 120.984 120.200 0.026 0.000 2.049 208 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 208 E C -0.607 176.050 176.600 0.095 0.000 1.007 208 E CA 1.503 57.930 56.400 0.045 0.000 0.809 208 E CB -1.014 28.709 29.700 0.039 0.000 0.749 208 E HN 0.416 nan 8.360 nan 0.000 0.450 209 P HA -0.186 nan 4.420 nan 0.000 0.216 209 P C 1.323 178.692 177.300 0.115 0.000 1.150 209 P CA 1.319 64.486 63.100 0.111 0.000 0.843 209 P CB 0.029 31.773 31.700 0.075 0.000 0.787 210 M N -1.142 118.515 119.600 0.095 0.000 2.123 210 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 210 M C 2.125 178.516 176.300 0.152 0.000 1.069 210 M CA 1.792 57.161 55.300 0.116 0.000 1.133 210 M CB -1.421 31.204 32.600 0.041 0.000 1.356 210 M HN 0.046 nan 8.290 nan 0.000 0.415 211 Q N -1.125 118.718 119.800 0.072 0.000 2.135 211 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 211 Q C 2.092 178.184 176.000 0.155 0.000 0.981 211 Q CA 1.423 57.260 55.803 0.056 0.000 0.856 211 Q CB -0.345 28.397 28.738 0.007 0.000 0.902 211 Q HN 0.487 nan 8.270 nan 0.000 0.425 212 H N 0.899 120.000 119.070 0.052 0.000 2.326 212 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 212 H C 1.897 177.254 175.328 0.050 0.000 1.081 212 H CA 1.356 57.433 56.048 0.048 0.000 1.334 212 H CB -0.361 29.428 29.762 0.045 0.000 1.385 212 H HN 0.243 nan 8.280 nan 0.000 0.504 213 L N -0.750 120.579 121.223 0.176 0.000 2.083 213 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 213 L C 2.159 179.017 176.870 -0.019 0.000 1.083 213 L CA 1.271 56.126 54.840 0.025 0.000 0.752 213 L CB -0.404 41.668 42.059 0.021 0.000 0.899 213 L HN 0.138 nan 8.230 nan 0.000 0.433 214 F N -0.124 119.774 119.950 -0.086 0.000 2.259 214 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 214 F C 2.513 178.272 175.800 -0.069 0.000 1.088 214 F CA 1.115 59.040 58.000 -0.125 0.000 1.358 214 F CB -0.012 38.912 39.000 -0.127 0.000 1.040 214 F HN 0.165 nan 8.300 nan 0.000 0.505 215 E N 0.847 121.143 120.200 0.160 0.000 2.047 215 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 215 E C 1.550 178.185 176.600 0.058 0.000 0.987 215 E CA 1.852 58.312 56.400 0.100 0.000 0.799 215 E CB -0.351 29.405 29.700 0.093 0.000 0.752 215 E HN 0.191 nan 8.360 nan 0.000 0.449 216 D N -0.428 120.012 120.400 0.068 0.000 2.219 216 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 216 D C 1.279 177.546 176.300 -0.056 0.000 0.970 216 D CA 0.667 54.680 54.000 0.022 0.000 0.851 216 D CB 0.042 40.852 40.800 0.018 0.000 0.943 216 D HN 0.264 nan 8.370 nan 0.000 0.488 217 I N -0.086 120.407 120.570 -0.128 0.000 3.603 217 I HA 0.008 4.178 4.170 -0.000 0.000 0.297 217 I C 1.779 177.795 176.117 -0.167 0.000 1.269 217 I CA 0.607 61.772 61.300 -0.225 0.000 1.361 217 I CB -0.466 37.240 38.000 -0.491 0.000 1.063 217 I HN -0.054 nan 8.210 nan 0.000 0.448 218 S N -1.000 114.653 115.700 -0.078 0.000 2.619 218 S HA 0.146 4.615 4.470 -0.000 0.000 0.238 218 S C 0.897 175.507 174.600 0.017 0.000 1.068 218 S CA -0.273 57.921 58.200 -0.011 0.000 0.926 218 S CB -0.052 63.182 63.200 0.057 0.000 0.864 218 S HN 0.295 nan 8.310 nan 0.000 0.493 219 N N 3.861 122.572 118.700 0.018 0.000 2.431 219 N HA 0.259 4.999 4.740 -0.000 0.000 0.265 219 N C -2.048 173.470 175.510 0.012 0.000 1.184 219 N CA -1.666 51.398 53.050 0.024 0.000 0.943 219 N CB 1.295 39.800 38.487 0.029 0.000 1.080 219 N HN 0.032 nan 8.380 nan 0.000 0.477 220 P HA -0.113 nan 4.420 nan 0.000 0.216 220 P C 0.915 178.219 177.300 0.006 0.000 1.150 220 P CA 1.013 64.117 63.100 0.007 0.000 0.837 220 P CB 0.403 32.109 31.700 0.010 0.000 0.786 221 E N 0.265 120.473 120.200 0.015 0.000 2.110 221 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 221 E C 1.671 178.278 176.600 0.012 0.000 0.988 221 E CA 1.524 57.934 56.400 0.017 0.000 0.804 221 E CB -0.410 29.310 29.700 0.034 0.000 0.745 221 E HN 0.165 nan 8.360 nan 0.000 0.458 222 K N -0.615 119.793 120.400 0.014 0.000 2.262 222 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 222 K C 2.058 178.651 176.600 -0.011 0.000 1.049 222 K CA 0.575 56.866 56.287 0.007 0.000 0.979 222 K CB 0.135 32.648 32.500 0.021 0.000 0.773 222 K HN 0.164 nan 8.250 nan 0.000 0.474 223 I N 2.037 122.600 120.570 -0.013 0.000 2.315 223 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 223 I C 2.472 178.582 176.117 -0.012 0.000 1.117 223 I CA 1.200 62.489 61.300 -0.020 0.000 1.404 223 I CB -0.227 37.760 38.000 -0.023 0.000 1.071 223 I HN 0.166 nan 8.210 nan 0.000 0.419 224 R N 1.431 121.925 120.500 -0.011 0.000 2.096 224 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 224 R C 2.106 178.402 176.300 -0.008 0.000 1.127 224 R CA 1.289 57.383 56.100 -0.011 0.000 0.968 224 R CB -0.860 29.431 30.300 -0.013 0.000 0.861 224 R HN 0.322 nan 8.270 nan 0.000 0.440 225 L N 0.839 122.053 121.223 -0.016 0.000 2.056 225 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 225 L C 2.591 179.464 176.870 0.005 0.000 1.078 225 L CA 1.121 55.946 54.840 -0.025 0.000 0.749 225 L CB -0.381 41.641 42.059 -0.062 0.000 0.901 225 L HN 0.183 nan 8.230 nan 0.000 0.433 226 L N -0.561 120.663 121.223 0.002 0.000 2.109 226 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 226 L C 2.650 179.576 176.870 0.094 0.000 1.086 226 L CA 1.074 55.936 54.840 0.038 0.000 0.760 226 L CB -0.230 41.825 42.059 -0.007 0.000 0.910 226 L HN 0.168 nan 8.230 nan 0.000 0.437 227 K N -0.026 120.404 120.400 0.049 0.000 2.020 227 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 227 K C 2.006 178.648 176.600 0.070 0.000 1.050 227 K CA 2.161 58.476 56.287 0.046 0.000 0.929 227 K CB -0.152 32.356 32.500 0.012 0.000 0.714 227 K HN 0.270 nan 8.250 nan 0.000 0.443 228 E N 0.048 120.285 120.200 0.061 0.000 2.085 228 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 228 E C 1.899 178.571 176.600 0.120 0.000 0.994 228 E CA 1.300 57.742 56.400 0.070 0.000 0.801 228 E CB -0.170 29.556 29.700 0.044 0.000 0.743 228 E HN 0.298 nan 8.360 nan 0.000 0.453 229 F N 0.736 120.675 119.950 -0.019 0.000 2.102 229 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 229 F C 2.116 177.879 175.800 -0.061 0.000 1.105 229 F CA 1.387 59.355 58.000 -0.053 0.000 1.239 229 F CB -0.088 38.857 39.000 -0.091 0.000 0.991 229 F HN 0.061 nan 8.300 nan 0.000 0.474 230 M N -0.284 119.334 119.600 0.031 0.000 2.213 230 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 230 M C 2.227 178.441 176.300 -0.144 0.000 1.062 230 M CA 1.818 57.068 55.300 -0.084 0.000 1.105 230 M CB -1.872 30.756 32.600 0.046 0.000 1.385 230 M HN 0.429 nan 8.290 nan 0.000 0.417 231 H N 0.777 119.762 119.070 -0.141 0.000 2.353 231 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 231 H C 1.987 177.210 175.328 -0.175 0.000 1.090 231 H CA 2.712 58.686 56.048 -0.124 0.000 1.327 231 H CB -0.169 29.545 29.762 -0.080 0.000 1.383 231 H HN 0.426 nan 8.280 nan 0.000 0.508 232 T N -1.775 112.542 114.554 -0.396 0.000 2.929 232 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 232 T C 1.847 176.274 174.700 -0.455 0.000 1.085 232 T CA 1.355 63.183 62.100 -0.453 0.000 1.125 232 T CB -0.261 68.401 68.868 -0.342 0.000 0.874 232 T HN 0.254 nan 8.240 nan 0.000 0.494 233 M N 0.086 119.411 119.600 -0.459 0.000 2.288 233 M HA 0.280 4.760 4.480 -0.000 0.000 0.266 233 M C 0.937 177.078 176.300 -0.265 0.000 1.072 233 M CA 0.635 55.724 55.300 -0.351 0.000 1.132 233 M CB -1.099 31.306 32.600 -0.325 0.000 1.386 233 M HN 0.142 nan 8.290 nan 0.000 0.432 234 K N 2.340 122.570 120.400 -0.284 0.000 2.504 234 K HA -0.113 4.207 4.320 -0.000 0.000 0.278 234 K C 0.346 176.836 176.600 -0.184 0.000 1.025 234 K CA 0.618 56.779 56.287 -0.210 0.000 1.093 234 K CB -0.353 32.020 32.500 -0.212 0.000 0.873 234 K HN 0.323 nan 8.250 nan 0.000 0.483 235 N N -0.038 118.587 118.700 -0.124 0.000 2.778 235 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 235 N C 0.506 175.957 175.510 -0.099 0.000 1.069 235 N CA 1.564 54.556 53.050 -0.097 0.000 0.831 235 N CB -1.410 37.026 38.487 -0.086 0.000 1.142 235 N HN 0.828 nan 8.380 nan 0.000 0.573 236 T N -4.778 109.705 114.554 -0.119 0.000 2.942 236 T HA 0.267 4.617 4.350 -0.000 0.000 0.265 236 T C 1.689 176.343 174.700 -0.077 0.000 1.062 236 T CA 1.286 63.323 62.100 -0.105 0.000 1.139 236 T CB 0.104 68.893 68.868 -0.131 0.000 0.883 236 T HN 0.960 nan 8.240 nan 0.000 0.468 237 G N 1.094 109.850 108.800 -0.073 0.000 2.148 237 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.203 237 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.203 237 G C 0.076 174.946 174.900 -0.049 0.000 0.993 237 G CA -0.380 44.688 45.100 -0.053 0.000 0.661 237 G HN 0.591 nan 8.290 nan 0.000 0.518 238 R N 0.061 120.521 120.500 -0.067 0.000 2.536 238 R HA 0.577 4.917 4.340 -0.000 0.000 0.279 238 R C -0.740 175.531 176.300 -0.049 0.000 1.001 238 R CA -0.823 55.242 56.100 -0.059 0.000 1.027 238 R CB 1.254 31.500 30.300 -0.090 0.000 1.096 238 R HN 0.208 nan 8.270 nan 0.000 0.502 239 N N 1.189 119.877 118.700 -0.021 0.000 2.491 239 N HA 0.151 4.891 4.740 -0.000 0.000 0.274 239 N C -0.526 174.998 175.510 0.022 0.000 1.023 239 N CA -0.236 52.813 53.050 -0.003 0.000 0.902 239 N CB 1.485 39.977 38.487 0.009 0.000 1.267 239 N HN 0.220 nan 8.380 nan 0.000 0.503 240 V N 3.440 123.365 119.914 0.019 0.000 3.528 240 V HA 0.126 4.246 4.120 -0.000 0.000 0.294 240 V C 1.582 177.721 176.094 0.075 0.000 1.404 240 V CA 0.036 62.370 62.300 0.055 0.000 1.065 240 V CB -0.300 31.525 31.823 0.002 0.000 0.904 240 V HN 0.608 nan 8.190 nan 0.000 0.435 241 N N 1.197 119.929 118.700 0.054 0.000 2.289 241 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 241 N C 1.090 176.639 175.510 0.065 0.000 1.016 241 N CA 1.318 54.402 53.050 0.056 0.000 0.872 241 N CB 0.109 38.622 38.487 0.044 0.000 0.973 241 N HN 0.428 nan 8.380 nan 0.000 0.433 242 D N -0.053 120.389 120.400 0.069 0.000 2.395 242 D HA 0.083 4.723 4.640 -0.000 0.000 0.226 242 D C -0.249 176.100 176.300 0.082 0.000 1.146 242 D CA 0.194 54.236 54.000 0.070 0.000 0.830 242 D CB 0.387 41.224 40.800 0.062 0.000 0.958 242 D HN 0.243 nan 8.370 nan 0.000 0.501 243 R N 0.986 121.548 120.500 0.104 0.000 2.628 243 R HA 0.388 4.728 4.340 -0.000 0.000 0.288 243 R C -2.996 173.379 176.300 0.125 0.000 0.980 243 R CA -1.951 54.230 56.100 0.135 0.000 0.891 243 R CB 1.553 32.000 30.300 0.245 0.000 1.188 243 R HN -0.201 nan 8.270 nan 0.000 0.450 244 P HA 0.109 nan 4.420 nan 0.000 0.276 244 P C -0.523 176.815 177.300 0.064 0.000 1.264 244 P CA -0.208 62.922 63.100 0.050 0.000 0.769 244 P CB 0.640 32.352 31.700 0.020 0.000 0.840 245 V N 5.937 125.861 119.914 0.018 0.000 2.357 245 V HA 0.462 4.582 4.120 -0.000 0.000 0.284 245 V C 0.143 176.151 176.094 -0.144 0.000 1.018 245 V CA -0.099 62.162 62.300 -0.064 0.000 0.841 245 V CB 0.934 32.705 31.823 -0.087 0.000 0.991 245 V HN 0.497 nan 8.190 nan 0.000 0.437 246 M N 4.248 123.737 119.600 -0.185 0.000 2.619 246 M HA 0.618 5.098 4.480 -0.000 0.000 0.297 246 M C -0.772 175.418 176.300 -0.184 0.000 1.229 246 M CA -0.646 54.538 55.300 -0.194 0.000 0.860 246 M CB 2.495 34.979 32.600 -0.193 0.000 1.741 246 M HN 0.262 nan 8.290 nan 0.000 0.462 247 V N 1.806 121.669 119.914 -0.084 0.000 2.509 247 V HA 0.593 4.713 4.120 -0.000 0.000 0.284 247 V C 0.212 176.338 176.094 0.053 0.000 1.047 247 V CA -1.033 61.239 62.300 -0.047 0.000 0.952 247 V CB 1.257 33.085 31.823 0.009 0.000 0.988 247 V HN 0.949 nan 8.190 nan 0.000 0.469 248 A N 5.055 127.855 122.820 -0.033 0.000 2.548 248 A HA 0.160 4.480 4.320 -0.000 0.000 0.247 248 A C 0.502 178.202 177.584 0.193 0.000 1.067 248 A CA 0.120 52.169 52.037 0.019 0.000 0.757 248 A CB -0.271 18.799 19.000 0.116 0.000 0.996 248 A HN 0.832 nan 8.150 nan 0.000 0.504 249 K N 1.967 122.532 120.400 0.276 0.000 2.436 249 K HA 0.069 4.389 4.320 -0.000 0.000 0.275 249 K C -0.138 176.498 176.600 0.060 0.000 0.999 249 K CA 0.189 56.502 56.287 0.043 0.000 0.980 249 K CB 0.361 32.828 32.500 -0.054 0.000 0.919 249 K HN 0.742 nan 8.250 nan 0.000 0.484 250 E N 0.453 120.640 120.200 -0.022 0.000 2.366 250 E HA 0.089 4.439 4.350 -0.000 0.000 0.266 250 E C 0.912 177.470 176.600 -0.070 0.000 1.015 250 E CA 1.155 57.527 56.400 -0.046 0.000 0.906 250 E CB 0.778 30.448 29.700 -0.051 0.000 0.979 250 E HN 0.785 nan 8.360 nan 0.000 0.443 251 G N 3.153 111.896 108.800 -0.096 0.000 2.345 251 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 251 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 251 G C 0.174 174.993 174.900 -0.135 0.000 1.058 251 G CA -0.247 44.788 45.100 -0.109 0.000 0.632 251 G HN 0.503 nan 8.290 nan 0.000 0.508 252 E N 0.973 121.088 120.200 -0.142 0.000 2.374 252 E HA 0.495 4.845 4.350 -0.000 0.000 0.260 252 E C -0.538 175.856 176.600 -0.344 0.000 1.101 252 E CA 0.411 56.656 56.400 -0.257 0.000 0.907 252 E CB 0.814 30.315 29.700 -0.331 0.000 1.014 252 E HN 0.191 nan 8.360 nan 0.000 0.427 253 T N 2.036 116.330 114.554 -0.433 0.000 2.809 253 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 253 T C -1.046 173.439 174.700 -0.358 0.000 0.992 253 T CA -0.559 61.366 62.100 -0.292 0.000 0.957 253 T CB 0.149 68.921 68.868 -0.161 0.000 0.942 253 T HN 0.230 nan 8.240 nan 0.000 0.439 254 Y N 0.936 121.279 120.300 0.072 0.000 2.487 254 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 254 Y C 0.804 176.785 175.900 0.134 0.000 1.076 254 Y CA -0.901 57.271 58.100 0.120 0.000 1.115 254 Y CB 2.150 40.723 38.460 0.189 0.000 1.235 254 Y HN 0.499 nan 8.280 nan 0.000 0.468 255 T N 0.949 115.654 114.554 0.250 0.000 2.991 255 T HA 0.734 5.084 4.350 -0.000 0.000 0.303 255 T C -0.375 174.416 174.700 0.151 0.000 1.015 255 T CA 0.015 62.221 62.100 0.177 0.000 1.007 255 T CB 0.680 69.611 68.868 0.105 0.000 1.034 255 T HN 1.072 nan 8.240 nan 0.000 0.446 256 G N 2.381 111.267 108.800 0.144 0.000 2.450 256 G HA2 0.576 4.536 3.960 -0.000 0.000 0.273 256 G HA3 0.576 4.536 3.960 -0.000 0.000 0.273 256 G C -0.705 174.263 174.900 0.114 0.000 1.221 256 G CA -0.004 45.163 45.100 0.112 0.000 0.900 256 G HN 1.014 nan 8.290 nan 0.000 0.483 257 T N -2.044 112.574 114.554 0.106 0.000 2.895 257 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 257 T C -0.989 173.821 174.700 0.182 0.000 1.014 257 T CA -0.515 61.660 62.100 0.125 0.000 1.037 257 T CB 2.164 71.084 68.868 0.087 0.000 1.006 257 T HN 0.622 nan 8.240 nan 0.000 0.468 258 Y N 1.908 122.237 120.300 0.049 0.000 2.359 258 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 258 Y C 1.214 177.164 175.900 0.083 0.000 1.058 258 Y CA -1.104 57.030 58.100 0.055 0.000 1.244 258 Y CB 0.770 39.234 38.460 0.007 0.000 1.187 258 Y HN 0.603 nan 8.280 nan 0.000 0.510 259 R N 3.629 123.976 120.500 -0.255 0.000 2.432 259 R HA 0.293 4.633 4.340 -0.000 0.000 0.260 259 R C 0.074 176.159 176.300 -0.359 0.000 0.935 259 R CA 0.505 56.503 56.100 -0.170 0.000 1.080 259 R CB -0.062 30.285 30.300 0.077 0.000 1.155 259 R HN 0.994 nan 8.270 nan 0.000 0.531 260 G N 0.183 108.395 108.800 -0.981 0.000 2.629 260 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 260 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 260 G C -0.947 173.753 174.900 -0.334 0.000 1.232 260 G CA -0.468 44.243 45.100 -0.647 0.000 0.803 260 G HN 0.320 nan 8.290 nan 0.000 0.638 261 A N -0.161 122.651 122.820 -0.014 0.000 2.284 261 A HA 1.107 5.427 4.320 -0.000 0.000 0.317 261 A C 0.925 178.571 177.584 0.103 0.000 1.120 261 A CA 0.515 52.651 52.037 0.164 0.000 0.900 261 A CB 1.506 20.663 19.000 0.260 0.000 1.319 261 A HN 2.547 nan 8.150 nan 0.000 0.494 262 G N -1.885 106.984 108.800 0.115 0.000 3.107 262 G HA2 0.463 4.423 3.960 -0.000 0.000 0.233 262 G HA3 0.463 4.423 3.960 -0.000 0.000 0.233 262 G C 0.395 175.335 174.900 0.066 0.000 1.168 262 G CA -0.261 44.884 45.100 0.075 0.000 0.801 262 G HN 0.535 nan 8.290 nan 0.000 0.605 263 L N -0.321 120.927 121.223 0.041 0.000 2.022 263 L HA 0.109 4.449 4.340 -0.000 0.000 0.204 263 L C 2.851 179.739 176.870 0.030 0.000 1.076 263 L CA 1.315 56.171 54.840 0.028 0.000 0.749 263 L CB -0.268 41.794 42.059 0.006 0.000 0.903 263 L HN 0.591 nan 8.230 nan 0.000 0.439 264 E N -0.797 119.414 120.200 0.018 0.000 2.122 264 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 264 E C 0.704 177.307 176.600 0.004 0.000 0.977 264 E CA 0.535 56.937 56.400 0.003 0.000 0.820 264 E CB 0.284 29.976 29.700 -0.012 0.000 0.770 264 E HN 0.454 nan 8.360 nan 0.000 0.462 265 G N 0.219 109.033 108.800 0.023 0.000 2.687 265 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 265 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 265 G C -1.339 173.611 174.900 0.084 0.000 1.420 265 G CA -0.853 44.239 45.100 -0.012 0.000 0.796 265 G HN 0.109 nan 8.290 nan 0.000 0.485 266 F N -1.687 118.258 119.950 -0.010 0.000 2.679 266 F HA 0.945 5.472 4.527 -0.000 0.000 0.341 266 F C -0.107 175.677 175.800 -0.027 0.000 1.095 266 F CA -1.578 56.420 58.000 -0.004 0.000 1.004 266 F CB 1.679 40.718 39.000 0.065 0.000 1.388 266 F HN 0.847 nan 8.300 nan 0.000 0.505 267 A N 1.488 124.427 122.820 0.200 0.000 2.393 267 A HA 0.773 5.093 4.320 -0.000 0.000 0.306 267 A C -1.587 176.105 177.584 0.179 0.000 1.050 267 A CA -0.719 51.379 52.037 0.102 0.000 0.724 267 A CB 1.186 20.321 19.000 0.226 0.000 1.248 267 A HN 0.827 nan 8.150 nan 0.000 0.424 268 L N 1.186 122.499 121.223 0.150 0.000 2.334 268 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 268 L C -0.161 176.745 176.870 0.060 0.000 1.018 268 L CA -1.028 53.905 54.840 0.155 0.000 0.811 268 L CB 1.982 44.146 42.059 0.176 0.000 1.271 268 L HN 0.805 nan 8.230 nan 0.000 0.443 269 N N 0.646 119.359 118.700 0.023 0.000 2.446 269 N HA 0.412 5.152 4.740 -0.000 0.000 0.265 269 N C -1.457 174.029 175.510 -0.041 0.000 0.975 269 N CA -0.349 52.635 53.050 -0.109 0.000 0.928 269 N CB 1.514 39.933 38.487 -0.113 0.000 1.160 269 N HN 0.238 nan 8.380 nan 0.000 0.495 270 V N 4.803 124.682 119.914 -0.058 0.000 2.289 270 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 270 V C 0.079 176.166 176.094 -0.011 0.000 1.026 270 V CA -0.897 61.413 62.300 0.016 0.000 0.807 270 V CB 0.512 32.394 31.823 0.098 0.000 1.044 270 V HN 0.804 nan 8.190 nan 0.000 0.443 271 K N 3.680 124.071 120.400 -0.014 0.000 3.490 271 K HA -0.273 4.047 4.320 -0.000 0.000 0.273 271 K C 1.248 177.818 176.600 -0.050 0.000 0.916 271 K CA 0.685 56.961 56.287 -0.019 0.000 0.718 271 K CB -1.356 31.148 32.500 0.007 0.000 1.477 271 K HN 1.455 nan 8.250 nan 0.000 0.452 272 G N -1.420 107.315 108.800 -0.108 0.000 2.284 272 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.230 272 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.230 272 G C 0.286 175.032 174.900 -0.256 0.000 1.021 272 G CA 0.276 45.286 45.100 -0.151 0.000 0.619 272 G HN 0.935 nan 8.290 nan 0.000 0.510 273 A N -0.357 122.343 122.820 -0.200 0.000 2.332 273 A HA 0.701 5.021 4.320 -0.000 0.000 0.258 273 A C -0.508 176.858 177.584 -0.363 0.000 1.087 273 A CA -0.103 51.827 52.037 -0.178 0.000 0.802 273 A CB 0.381 19.345 19.000 -0.061 0.000 1.042 273 A HN 0.751 nan 8.150 nan 0.000 0.489 274 Y N 1.484 121.734 120.300 -0.085 0.000 2.402 274 Y HA 0.369 4.919 4.550 -0.000 0.000 0.332 274 Y C -0.043 175.693 175.900 -0.273 0.000 0.960 274 Y CA -0.645 57.353 58.100 -0.170 0.000 1.228 274 Y CB 0.992 39.311 38.460 -0.236 0.000 1.120 274 Y HN 0.328 nan 8.280 nan 0.000 0.491 275 I N 5.476 125.960 120.570 -0.142 0.000 2.331 275 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 275 I C 0.054 175.983 176.117 -0.313 0.000 0.998 275 I CA -1.016 60.121 61.300 -0.272 0.000 1.267 275 I CB 0.950 38.704 38.000 -0.411 0.000 1.386 275 I HN 0.517 nan 8.210 nan 0.000 0.476 276 I N 4.713 125.056 120.570 -0.377 0.000 2.412 276 I HA 0.636 4.806 4.170 -0.000 0.000 0.296 276 I C 0.574 176.391 176.117 -0.499 0.000 0.987 276 I CA -0.171 60.855 61.300 -0.456 0.000 1.180 276 I CB 2.077 39.829 38.000 -0.412 0.000 1.340 276 I HN 0.677 nan 8.210 nan 0.000 0.455 277 G N 4.067 112.317 108.800 -0.916 0.000 2.574 277 G HA2 0.245 4.205 3.960 -0.000 0.000 0.299 277 G HA3 0.245 4.205 3.960 -0.000 0.000 0.299 277 G C -1.350 173.135 174.900 -0.692 0.000 1.298 277 G CA -0.666 43.915 45.100 -0.864 0.000 0.952 277 G HN 0.619 nan 8.290 nan 0.000 0.477 278 N N 0.993 119.577 118.700 -0.194 0.000 2.497 278 N HA 0.037 4.777 4.740 -0.000 0.000 0.268 278 N C 1.207 176.716 175.510 -0.002 0.000 1.171 278 N CA -0.423 52.521 53.050 -0.177 0.000 0.948 278 N CB 1.186 39.426 38.487 -0.412 0.000 1.069 278 N HN 0.402 nan 8.380 nan 0.000 0.460 279 I N 2.831 123.442 120.570 0.069 0.000 2.567 279 I HA -0.232 3.938 4.170 -0.000 0.000 0.257 279 I C 0.828 177.012 176.117 0.112 0.000 1.184 279 I CA 1.093 62.523 61.300 0.216 0.000 1.451 279 I CB 0.087 38.178 38.000 0.152 0.000 1.089 279 I HN 0.594 nan 8.210 nan 0.000 0.441 280 D N -0.335 120.060 120.400 -0.009 0.000 2.269 280 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 280 D C 1.757 178.135 176.300 0.130 0.000 0.963 280 D CA 0.940 54.943 54.000 0.005 0.000 0.864 280 D CB -0.253 40.510 40.800 -0.061 0.000 0.936 280 D HN 0.430 nan 8.370 nan 0.000 0.505 281 H N -0.048 119.173 119.070 0.251 0.000 2.555 281 H HA 0.163 4.719 4.556 -0.000 0.000 0.269 281 H C 0.920 176.506 175.328 0.431 0.000 0.988 281 H CA 0.013 56.274 56.048 0.355 0.000 1.178 281 H CB 0.032 30.112 29.762 0.530 0.000 1.373 281 H HN 0.155 nan 8.280 nan 0.000 0.588 282 L N 2.081 123.521 121.223 0.363 0.000 2.436 282 L HA 0.183 4.523 4.340 -0.000 0.000 0.265 282 L C -1.772 175.176 176.870 0.131 0.000 1.168 282 L CA -1.861 53.086 54.840 0.178 0.000 0.815 282 L CB 0.565 42.569 42.059 -0.092 0.000 1.109 282 L HN -0.059 nan 8.230 nan 0.000 0.462 283 P HA 0.103 nan 4.420 nan 0.000 0.271 283 P C -2.114 175.194 177.300 0.013 0.000 1.226 283 P CA -1.107 62.024 63.100 0.051 0.000 0.765 283 P CB 0.254 31.974 31.700 0.034 0.000 0.835 284 P HA -0.216 nan 4.420 nan 0.000 0.218 284 P C 1.030 178.323 177.300 -0.012 0.000 1.147 284 P CA 1.559 64.662 63.100 0.005 0.000 0.827 284 P CB 0.046 31.755 31.700 0.015 0.000 0.778 285 E N -1.065 119.127 120.200 -0.014 0.000 2.170 285 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 285 E C 2.166 178.739 176.600 -0.045 0.000 0.981 285 E CA 0.493 56.879 56.400 -0.023 0.000 0.830 285 E CB -0.241 29.450 29.700 -0.014 0.000 0.775 285 E HN 0.393 nan 8.360 nan 0.000 0.470 286 Q N 0.844 120.608 119.800 -0.059 0.000 2.020 286 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 286 Q C 2.401 178.310 176.000 -0.152 0.000 0.982 286 Q CA 0.829 56.569 55.803 -0.106 0.000 0.838 286 Q CB -0.111 28.556 28.738 -0.120 0.000 0.899 286 Q HN 0.306 nan 8.270 nan 0.000 0.423 287 L N 0.919 122.054 121.223 -0.147 0.000 2.089 287 L HA -0.314 4.025 4.340 -0.000 0.000 0.213 287 L C 2.202 179.010 176.870 -0.103 0.000 1.079 287 L CA 1.575 56.324 54.840 -0.152 0.000 0.758 287 L CB -0.154 41.852 42.059 -0.088 0.000 0.891 287 L HN 0.226 nan 8.230 nan 0.000 0.433 288 K N -0.051 120.308 120.400 -0.070 0.000 2.009 288 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 288 K C 0.908 177.478 176.600 -0.050 0.000 1.049 288 K CA 1.235 57.496 56.287 -0.044 0.000 0.929 288 K CB -0.117 32.364 32.500 -0.031 0.000 0.714 288 K HN 0.324 nan 8.250 nan 0.000 0.440 289 I N 1.792 122.322 120.570 -0.067 0.000 2.517 289 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 289 I C -0.991 175.062 176.117 -0.106 0.000 1.149 289 I CA -0.417 60.845 61.300 -0.064 0.000 1.189 289 I CB 0.408 38.379 38.000 -0.048 0.000 1.641 289 I HN 0.001 nan 8.210 nan 0.000 0.560 290 L N 4.041 125.180 121.223 -0.140 0.000 2.485 290 L HA 0.404 4.744 4.340 -0.000 0.000 0.260 290 L C -0.270 176.533 176.870 -0.112 0.000 0.998 290 L CA -0.157 54.531 54.840 -0.253 0.000 0.883 290 L CB 1.033 42.754 42.059 -0.563 0.000 1.196 290 L HN 0.235 nan 8.230 nan 0.000 0.443 291 K N 3.767 124.170 120.400 0.004 0.000 2.087 291 K HA 0.530 4.850 4.320 -0.000 0.000 0.255 291 K C -2.391 174.369 176.600 0.267 0.000 0.988 291 K CA -1.779 54.583 56.287 0.126 0.000 0.915 291 K CB 0.501 33.042 32.500 0.068 0.000 1.043 291 K HN 0.199 nan 8.250 nan 0.000 0.457 292 P HA -0.018 nan 4.420 nan 0.000 0.260 292 P C 0.338 177.725 177.300 0.145 0.000 1.207 292 P CA 0.710 63.928 63.100 0.197 0.000 0.780 292 P CB 0.407 32.148 31.700 0.070 0.000 0.789 293 G N 2.785 111.688 108.800 0.173 0.000 2.905 293 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.196 293 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.196 293 G C -0.065 174.903 174.900 0.112 0.000 1.044 293 G CA -0.528 44.642 45.100 0.115 0.000 0.778 293 G HN 0.440 nan 8.290 nan 0.000 0.474 294 D N 1.900 122.368 120.400 0.113 0.000 2.506 294 D HA 0.185 4.825 4.640 -0.000 0.000 0.234 294 D C 0.502 176.837 176.300 0.058 0.000 1.143 294 D CA 0.598 54.630 54.000 0.053 0.000 0.871 294 D CB 0.595 41.388 40.800 -0.013 0.000 1.190 294 D HN 0.324 nan 8.370 nan 0.000 0.459 295 K N 2.987 123.409 120.400 0.038 0.000 2.228 295 K HA 0.220 4.540 4.320 -0.000 0.000 0.284 295 K C 0.169 176.789 176.600 0.034 0.000 1.088 295 K CA -0.025 56.289 56.287 0.045 0.000 0.941 295 K CB 0.063 32.585 32.500 0.036 0.000 1.158 295 K HN 0.367 nan 8.250 nan 0.000 0.438 296 I N -0.381 120.222 120.570 0.055 0.000 2.436 296 I HA 0.335 4.504 4.170 -0.000 0.000 0.289 296 I C -0.513 175.677 176.117 0.122 0.000 1.010 296 I CA -0.684 60.645 61.300 0.048 0.000 1.098 296 I CB 1.977 39.960 38.000 -0.028 0.000 1.266 296 I HN 0.112 nan 8.210 nan 0.000 0.434 297 T N 6.674 121.301 114.554 0.121 0.000 2.845 297 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 297 T C -0.866 173.988 174.700 0.256 0.000 0.980 297 T CA 0.026 62.225 62.100 0.165 0.000 1.071 297 T CB 0.883 69.808 68.868 0.096 0.000 0.941 297 T HN 0.481 nan 8.240 nan 0.000 0.487 298 F N 2.176 122.212 119.950 0.143 0.000 2.569 298 F HA 0.559 5.086 4.527 -0.000 0.000 0.312 298 F C -0.794 175.128 175.800 0.202 0.000 1.109 298 F CA -0.637 57.470 58.000 0.179 0.000 0.919 298 F CB 1.871 41.032 39.000 0.269 0.000 1.211 298 F HN 0.435 nan 8.300 nan 0.000 0.446 299 T N 5.259 119.383 114.554 -0.717 0.000 2.840 299 T HA 0.712 5.062 4.350 -0.000 0.000 0.287 299 T C -0.468 173.699 174.700 -0.890 0.000 0.991 299 T CA -0.486 61.252 62.100 -0.603 0.000 0.964 299 T CB 1.268 69.969 68.868 -0.278 0.000 0.954 299 T HN 0.833 nan 8.240 nan 0.000 0.438 300 A N 5.842 128.276 122.820 -0.643 0.000 2.409 300 A HA 0.656 4.976 4.320 -0.000 0.000 0.262 300 A C -1.972 175.434 177.584 -0.297 0.000 1.113 300 A CA -1.121 50.670 52.037 -0.410 0.000 0.790 300 A CB -0.108 18.844 19.000 -0.080 0.000 1.046 300 A HN 0.530 nan 8.150 nan 0.000 0.496 301 P HA 0.499 nan 4.420 nan 0.000 0.297 301 P C -0.619 176.563 177.300 -0.197 0.000 1.307 301 P CA -0.373 62.575 63.100 -0.252 0.000 0.773 301 P CB 1.034 32.574 31.700 -0.266 0.000 1.265 302 K N 0.000 120.327 120.400 -0.121 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 302 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543