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 3gjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE AEMLDNLLDI EVAYSLLRGG SDDSSKDPID VNYEKLKTDI KVVDRDSEEA DATA SEQUENCE EIIRKYVKNT HATTHNAYDL EVIDIFKIER EGECQRYKPF KQLHNRRLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QGDPIGLILL GEVALGNMYE LKHASHISKL PKGKHSVKGL GKTTPDPSAN DATA SEQUENCE ISLDGVDVPL GTGISSGVND TSLLYNEYIV YDIAQVNLKY LLKLKFNFKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 2 S N 1.258 116.946 115.700 -0.020 0.000 2.599 2 S HA -0.058 4.412 4.470 -0.000 0.000 0.303 2 S C 0.478 175.054 174.600 -0.040 0.000 1.267 2 S CA 0.691 58.870 58.200 -0.035 0.000 1.055 2 S CB 0.296 63.469 63.200 -0.043 0.000 0.790 2 S HN 0.393 nan 8.310 nan 0.000 0.500 3 K N 3.367 123.735 120.400 -0.054 0.000 2.440 3 K HA 0.421 4.741 4.320 -0.000 0.000 0.206 3 K C -0.319 176.237 176.600 -0.073 0.000 1.025 3 K CA 0.064 56.322 56.287 -0.048 0.000 1.135 3 K CB -0.053 32.425 32.500 -0.036 0.000 0.856 3 K HN 0.545 nan 8.250 nan 0.000 0.502 4 L N 1.269 122.428 121.223 -0.108 0.000 2.399 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.265 4 L C -1.959 174.873 176.870 -0.063 0.000 1.089 4 L CA -2.281 52.475 54.840 -0.139 0.000 0.802 4 L CB 0.412 42.320 42.059 -0.252 0.000 1.180 4 L HN -0.119 nan 8.230 nan 0.000 0.454 5 P HA 0.027 nan 4.420 nan 0.000 0.269 5 P C 0.194 177.510 177.300 0.027 0.000 1.215 5 P CA -0.307 62.800 63.100 0.012 0.000 0.780 5 P CB 0.684 32.412 31.700 0.046 0.000 0.898 6 K N 3.650 124.069 120.400 0.033 0.000 2.032 6 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 6 K C -0.887 175.760 176.600 0.079 0.000 1.048 6 K CA 1.993 58.305 56.287 0.041 0.000 0.927 6 K CB -1.560 30.960 32.500 0.033 0.000 0.712 6 K HN 0.387 nan 8.250 nan 0.000 0.441 7 P HA -0.119 nan 4.420 nan 0.000 0.219 7 P C 1.533 179.027 177.300 0.324 0.000 1.146 7 P CA 1.046 64.279 63.100 0.221 0.000 0.808 7 P CB -0.029 31.787 31.700 0.194 0.000 0.779 8 V N 0.219 120.274 119.914 0.236 0.000 2.407 8 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 8 V C 2.747 178.851 176.094 0.016 0.000 1.041 8 V CA 1.638 63.999 62.300 0.103 0.000 1.040 8 V CB -1.313 30.549 31.823 0.065 0.000 0.671 8 V HN 0.119 nan 8.190 nan 0.000 0.455 9 Q N -0.270 119.543 119.800 0.023 0.000 2.119 9 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 9 Q C 1.962 177.988 176.000 0.043 0.000 0.972 9 Q CA 1.609 57.424 55.803 0.020 0.000 0.847 9 Q CB -0.223 28.522 28.738 0.011 0.000 0.903 9 Q HN 0.571 nan 8.270 nan 0.000 0.433 10 D N 0.619 121.053 120.400 0.056 0.000 2.178 10 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 10 D C 1.791 178.119 176.300 0.046 0.000 0.974 10 D CA 0.606 54.643 54.000 0.061 0.000 0.841 10 D CB -0.001 40.848 40.800 0.082 0.000 0.953 10 D HN 0.108 nan 8.370 nan 0.000 0.478 11 L N 0.568 121.796 121.223 0.009 0.000 2.056 11 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 11 L C 1.946 178.787 176.870 -0.048 0.000 1.078 11 L CA 1.146 55.931 54.840 -0.092 0.000 0.749 11 L CB -0.303 41.529 42.059 -0.379 0.000 0.901 11 L HN -0.083 nan 8.230 nan 0.000 0.433 12 I N 0.020 120.604 120.570 0.023 0.000 2.208 12 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 12 I C 2.426 178.659 176.117 0.193 0.000 1.097 12 I CA 1.477 62.863 61.300 0.144 0.000 1.363 12 I CB -1.146 36.973 38.000 0.199 0.000 1.051 12 I HN 0.375 nan 8.210 nan 0.000 0.413 13 K N 0.075 120.552 120.400 0.127 0.000 2.026 13 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 13 K C 2.142 178.807 176.600 0.108 0.000 1.048 13 K CA 1.338 57.701 56.287 0.127 0.000 0.929 13 K CB -0.263 32.286 32.500 0.081 0.000 0.713 13 K HN 0.202 nan 8.250 nan 0.000 0.439 14 M N 1.706 121.341 119.600 0.059 0.000 2.088 14 M HA -0.207 4.273 4.480 -0.000 0.000 0.256 14 M C 2.151 178.461 176.300 0.017 0.000 1.071 14 M CA 1.830 57.148 55.300 0.029 0.000 1.097 14 M CB -0.235 32.362 32.600 -0.004 0.000 1.315 14 M HN 0.261 nan 8.290 nan 0.000 0.406 15 I N -2.922 117.630 120.570 -0.030 0.000 2.676 15 I HA -0.124 4.046 4.170 -0.000 0.000 0.259 15 I C 0.498 176.495 176.117 -0.200 0.000 1.194 15 I CA 1.193 62.419 61.300 -0.123 0.000 1.473 15 I CB -0.656 37.230 38.000 -0.191 0.000 1.096 15 I HN 0.159 nan 8.210 nan 0.000 0.443 16 F N 1.886 121.864 119.950 0.048 0.000 2.750 16 F HA 0.348 4.875 4.527 -0.000 0.000 0.297 16 F C 0.320 176.149 175.800 0.050 0.000 1.138 16 F CA -0.907 57.121 58.000 0.046 0.000 1.346 16 F CB -0.356 38.660 39.000 0.026 0.000 0.965 16 F HN -0.014 nan 8.300 nan 0.000 0.514 17 D N 0.605 121.111 120.400 0.176 0.000 2.346 17 D HA 0.030 4.670 4.640 -0.000 0.000 0.260 17 D C 1.286 177.667 176.300 0.135 0.000 1.252 17 D CA 0.408 54.486 54.000 0.131 0.000 0.895 17 D CB 1.420 42.270 40.800 0.084 0.000 1.097 17 D HN 0.053 nan 8.370 nan 0.000 0.489 18 V N 4.664 124.663 119.914 0.143 0.000 2.307 18 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 18 V C 2.270 178.421 176.094 0.095 0.000 1.045 18 V CA 1.391 63.786 62.300 0.158 0.000 1.024 18 V CB -0.210 31.722 31.823 0.180 0.000 0.651 18 V HN 0.608 nan 8.190 nan 0.000 0.449 19 E N 0.241 120.483 120.200 0.069 0.000 2.086 19 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 19 E C 2.369 178.986 176.600 0.029 0.000 1.012 19 E CA 1.978 58.402 56.400 0.039 0.000 0.812 19 E CB -0.326 29.394 29.700 0.033 0.000 0.743 19 E HN 0.649 nan 8.360 nan 0.000 0.453 20 S N 0.361 116.084 115.700 0.039 0.000 2.399 20 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 20 S C 2.023 176.639 174.600 0.026 0.000 1.022 20 S CA 1.113 59.330 58.200 0.028 0.000 0.983 20 S CB -0.170 63.053 63.200 0.037 0.000 0.803 20 S HN 0.270 nan 8.310 nan 0.000 0.480 21 M N 1.185 120.812 119.600 0.044 0.000 2.099 21 M HA -0.093 4.386 4.480 -0.000 0.000 0.262 21 M C 2.118 178.419 176.300 0.003 0.000 1.067 21 M CA 1.397 56.719 55.300 0.037 0.000 1.124 21 M CB -0.411 32.226 32.600 0.062 0.000 1.353 21 M HN 0.192 nan 8.290 nan 0.000 0.410 22 K N 0.200 120.596 120.400 -0.007 0.000 2.057 22 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 22 K C 2.081 178.663 176.600 -0.029 0.000 1.050 22 K CA 1.033 57.303 56.287 -0.028 0.000 0.935 22 K CB -0.264 32.220 32.500 -0.026 0.000 0.715 22 K HN 0.242 nan 8.250 nan 0.000 0.439 23 K N 1.205 121.590 120.400 -0.025 0.000 2.057 23 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 23 K C 2.129 178.690 176.600 -0.065 0.000 1.049 23 K CA 1.248 57.510 56.287 -0.042 0.000 0.931 23 K CB -0.098 32.380 32.500 -0.037 0.000 0.714 23 K HN 0.128 nan 8.250 nan 0.000 0.440 24 A N 0.990 123.780 122.820 -0.050 0.000 2.019 24 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 24 A C 2.032 179.606 177.584 -0.017 0.000 1.164 24 A CA 1.457 53.449 52.037 -0.075 0.000 0.644 24 A CB -0.311 18.686 19.000 -0.005 0.000 0.805 24 A HN 0.336 nan 8.150 nan 0.000 0.449 25 M N -1.048 118.574 119.600 0.036 0.000 2.191 25 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 25 M C 2.042 178.354 176.300 0.020 0.000 1.083 25 M CA 1.116 56.467 55.300 0.085 0.000 1.154 25 M CB -0.384 32.214 32.600 -0.003 0.000 1.344 25 M HN 0.186 nan 8.290 nan 0.000 0.431 26 V N 0.583 120.475 119.914 -0.038 0.000 2.392 26 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 26 V C 1.874 177.936 176.094 -0.055 0.000 1.059 26 V CA 1.920 64.186 62.300 -0.057 0.000 1.051 26 V CB -0.976 30.812 31.823 -0.058 0.000 0.658 26 V HN 0.485 nan 8.190 nan 0.000 0.455 27 E N -1.075 119.069 120.200 -0.093 0.000 2.265 27 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 27 E C 1.690 178.195 176.600 -0.159 0.000 0.996 27 E CA 1.035 57.340 56.400 -0.157 0.000 0.832 27 E CB -0.072 29.480 29.700 -0.247 0.000 0.756 27 E HN 0.750 nan 8.360 nan 0.000 0.491 28 Y N -0.051 120.232 120.300 -0.028 0.000 2.466 28 Y HA 0.090 4.639 4.550 -0.000 0.000 0.272 28 Y C 0.232 176.136 175.900 0.007 0.000 1.169 28 Y CA 0.367 58.474 58.100 0.012 0.000 1.285 28 Y CB 0.469 38.918 38.460 -0.018 0.000 1.078 28 Y HN -0.069 nan 8.280 nan 0.000 0.523 29 E N -0.923 119.311 120.200 0.056 0.000 3.547 29 E HA -0.221 4.128 4.350 -0.000 0.000 0.309 29 E C -0.428 176.003 176.600 -0.281 0.000 0.855 29 E CA 0.391 56.744 56.400 -0.078 0.000 1.122 29 E CB -1.819 27.884 29.700 0.005 0.000 1.569 29 E HN 0.351 nan 8.360 nan 0.000 0.429 30 I N 1.256 121.664 120.570 -0.270 0.000 2.556 30 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 30 I C 0.828 176.802 176.117 -0.237 0.000 1.114 30 I CA -0.004 61.073 61.300 -0.371 0.000 1.418 30 I CB 0.395 38.228 38.000 -0.280 0.000 1.394 30 I HN 0.024 nan 8.210 nan 0.000 0.552 31 D N 6.736 127.003 120.400 -0.222 0.000 2.346 31 D HA 0.076 4.716 4.640 -0.000 0.000 0.260 31 D C 0.872 177.099 176.300 -0.123 0.000 1.252 31 D CA 0.218 54.129 54.000 -0.149 0.000 0.895 31 D CB 1.005 41.734 40.800 -0.119 0.000 1.097 31 D HN 0.442 nan 8.370 nan 0.000 0.489 32 L N 3.038 124.199 121.223 -0.104 0.000 2.217 32 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 32 L C 2.374 179.198 176.870 -0.077 0.000 1.107 32 L CA 0.543 55.328 54.840 -0.092 0.000 0.783 32 L CB -0.023 41.989 42.059 -0.078 0.000 0.919 32 L HN 0.463 nan 8.230 nan 0.000 0.442 33 Q N 0.568 120.328 119.800 -0.067 0.000 2.016 33 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 33 Q C 2.174 178.142 176.000 -0.053 0.000 0.978 33 Q CA 1.643 57.414 55.803 -0.053 0.000 0.833 33 Q CB 0.067 28.778 28.738 -0.045 0.000 0.895 33 Q HN 0.619 nan 8.270 nan 0.000 0.427 34 K N -0.571 119.794 120.400 -0.058 0.000 2.137 34 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 34 K C 1.058 177.618 176.600 -0.066 0.000 1.052 34 K CA 0.564 56.818 56.287 -0.054 0.000 0.961 34 K CB 0.005 32.476 32.500 -0.049 0.000 0.741 34 K HN -0.019 nan 8.250 nan 0.000 0.452 35 M N 2.911 122.460 119.600 -0.085 0.000 2.561 35 M HA 0.326 4.806 4.480 -0.000 0.000 0.266 35 M C -2.742 173.491 176.300 -0.112 0.000 1.080 35 M CA -2.950 52.290 55.300 -0.099 0.000 0.993 35 M CB 1.330 33.860 32.600 -0.117 0.000 1.303 35 M HN -0.115 nan 8.290 nan 0.000 0.462 36 P HA 0.152 nan 4.420 nan 0.000 0.276 36 P C 0.701 177.890 177.300 -0.186 0.000 1.261 36 P CA -0.388 62.635 63.100 -0.128 0.000 0.800 36 P CB 1.109 32.749 31.700 -0.100 0.000 1.066 37 L N 0.490 121.545 121.223 -0.281 0.000 2.013 37 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 37 L C 2.755 179.338 176.870 -0.478 0.000 1.073 37 L CA 2.467 57.014 54.840 -0.488 0.000 0.753 37 L CB -1.429 40.117 42.059 -0.854 0.000 0.890 37 L HN 0.563 nan 8.230 nan 0.000 0.432 38 G N -1.090 107.508 108.800 -0.337 0.000 2.479 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 38 G C 1.641 176.520 174.900 -0.036 0.000 1.115 38 G CA 0.428 45.488 45.100 -0.066 0.000 0.757 38 G HN 0.235 nan 8.290 nan 0.000 0.560 39 K N -0.239 120.114 120.400 -0.078 0.000 2.404 39 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 39 K C 0.324 176.886 176.600 -0.064 0.000 1.023 39 K CA -0.337 55.917 56.287 -0.056 0.000 1.094 39 K CB -0.051 32.413 32.500 -0.060 0.000 0.841 39 K HN 0.231 nan 8.250 nan 0.000 0.523 40 L N 2.398 123.573 121.223 -0.080 0.000 2.410 40 L HA 0.025 4.365 4.340 -0.000 0.000 0.273 40 L C 0.253 177.102 176.870 -0.035 0.000 1.144 40 L CA 0.090 54.886 54.840 -0.074 0.000 0.863 40 L CB 0.822 42.826 42.059 -0.091 0.000 1.140 40 L HN 0.090 nan 8.230 nan 0.000 0.463 41 S N 2.136 117.811 115.700 -0.043 0.000 2.536 41 S HA 0.378 4.848 4.470 -0.000 0.000 0.287 41 S C 0.366 174.943 174.600 -0.038 0.000 1.101 41 S CA -1.041 57.144 58.200 -0.026 0.000 0.950 41 S CB 2.121 65.307 63.200 -0.023 0.000 1.056 41 S HN 0.641 nan 8.310 nan 0.000 0.481 42 K N 1.891 122.280 120.400 -0.020 0.000 2.097 42 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 42 K C 1.803 178.387 176.600 -0.027 0.000 1.049 42 K CA 0.910 57.183 56.287 -0.023 0.000 0.933 42 K CB -0.279 32.225 32.500 0.007 0.000 0.717 42 K HN 0.454 nan 8.250 nan 0.000 0.442 43 R N 1.579 122.070 120.500 -0.015 0.000 2.127 43 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 43 R C 2.473 178.755 176.300 -0.029 0.000 1.134 43 R CA 1.617 57.711 56.100 -0.010 0.000 0.975 43 R CB -0.219 30.079 30.300 -0.004 0.000 0.865 43 R HN 0.435 nan 8.270 nan 0.000 0.447 44 Q N 0.042 119.811 119.800 -0.052 0.000 2.245 44 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 44 Q C 1.725 177.654 176.000 -0.118 0.000 0.955 44 Q CA 1.182 56.939 55.803 -0.077 0.000 0.870 44 Q CB 0.110 28.798 28.738 -0.083 0.000 0.945 44 Q HN 0.408 nan 8.270 nan 0.000 0.461 45 I N 0.729 121.211 120.570 -0.146 0.000 2.500 45 I HA -0.202 3.968 4.170 -0.000 0.000 0.252 45 I C 2.294 178.212 176.117 -0.331 0.000 1.142 45 I CA 0.739 61.878 61.300 -0.267 0.000 1.451 45 I CB -0.003 37.826 38.000 -0.286 0.000 1.093 45 I HN 0.247 nan 8.210 nan 0.000 0.430 46 Q N 0.607 120.335 119.800 -0.121 0.000 2.119 46 Q HA -0.134 4.205 4.340 -0.000 0.000 0.201 46 Q C 2.460 178.507 176.000 0.077 0.000 0.972 46 Q CA 1.618 57.457 55.803 0.059 0.000 0.847 46 Q CB -0.230 28.563 28.738 0.092 0.000 0.903 46 Q HN 0.551 nan 8.270 nan 0.000 0.433 47 A N 0.913 123.741 122.820 0.013 0.000 1.969 47 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 47 A C 2.221 179.831 177.584 0.043 0.000 1.169 47 A CA 1.463 53.516 52.037 0.026 0.000 0.635 47 A CB -0.563 18.434 19.000 -0.006 0.000 0.810 47 A HN 0.380 nan 8.150 nan 0.000 0.445 48 A N -1.607 121.213 122.820 -0.001 0.000 1.929 48 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 48 A C 2.033 179.729 177.584 0.187 0.000 1.176 48 A CA 1.197 53.280 52.037 0.076 0.000 0.628 48 A CB -0.669 18.309 19.000 -0.036 0.000 0.816 48 A HN 0.482 nan 8.150 nan 0.000 0.444 49 Y N 0.940 121.294 120.300 0.089 0.000 2.128 49 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 49 Y C 3.052 178.982 175.900 0.049 0.000 1.154 49 Y CA 1.102 59.240 58.100 0.063 0.000 1.149 49 Y CB -0.889 37.599 38.460 0.046 0.000 0.976 49 Y HN 0.298 nan 8.280 nan 0.000 0.505 50 S N 0.025 115.863 115.700 0.229 0.000 2.368 50 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 50 S C 2.125 176.785 174.600 0.099 0.000 1.030 50 S CA 1.546 59.824 58.200 0.130 0.000 0.999 50 S CB -0.544 62.716 63.200 0.099 0.000 0.844 50 S HN 0.380 nan 8.310 nan 0.000 0.459 51 I N 1.117 121.755 120.570 0.113 0.000 2.315 51 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 51 I C 2.020 178.172 176.117 0.060 0.000 1.117 51 I CA 0.937 62.294 61.300 0.096 0.000 1.404 51 I CB -0.336 37.748 38.000 0.141 0.000 1.071 51 I HN 0.218 nan 8.210 nan 0.000 0.419 52 L N -0.108 121.155 121.223 0.067 0.000 2.093 52 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 52 L C 2.629 179.496 176.870 -0.005 0.000 1.085 52 L CA 1.103 55.925 54.840 -0.030 0.000 0.755 52 L CB -0.389 41.648 42.059 -0.037 0.000 0.904 52 L HN 0.188 nan 8.230 nan 0.000 0.435 53 S N -0.396 115.327 115.700 0.039 0.000 2.402 53 S HA -0.164 4.305 4.470 -0.000 0.000 0.229 53 S C 1.715 176.327 174.600 0.019 0.000 1.021 53 S CA 1.071 59.288 58.200 0.029 0.000 0.974 53 S CB -0.127 63.095 63.200 0.036 0.000 0.800 53 S HN 0.465 nan 8.310 nan 0.000 0.484 54 E N 0.521 120.734 120.200 0.022 0.000 2.208 54 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 54 E C 1.884 178.486 176.600 0.003 0.000 0.988 54 E CA 0.670 57.080 56.400 0.017 0.000 0.828 54 E CB -0.051 29.664 29.700 0.025 0.000 0.763 54 E HN 0.276 nan 8.360 nan 0.000 0.478 55 V N 1.045 120.951 119.914 -0.013 0.000 2.453 55 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 55 V C 2.330 178.408 176.094 -0.026 0.000 1.048 55 V CA 1.549 63.831 62.300 -0.031 0.000 1.049 55 V CB -0.323 31.456 31.823 -0.074 0.000 0.672 55 V HN 0.160 nan 8.190 nan 0.000 0.457 56 Q N 0.486 120.273 119.800 -0.021 0.000 2.084 56 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 56 Q C 2.201 178.201 176.000 0.001 0.000 0.978 56 Q CA 1.896 57.693 55.803 -0.010 0.000 0.844 56 Q CB -0.384 28.355 28.738 0.002 0.000 0.898 56 Q HN 0.683 nan 8.270 nan 0.000 0.426 57 Q N -0.930 118.873 119.800 0.006 0.000 2.124 57 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 57 Q C 1.917 177.920 176.000 0.005 0.000 0.977 57 Q CA 1.579 57.388 55.803 0.010 0.000 0.850 57 Q CB -0.235 28.511 28.738 0.012 0.000 0.901 57 Q HN 0.493 nan 8.270 nan 0.000 0.429 58 A N -0.225 122.596 122.820 0.001 0.000 1.929 58 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 58 A C 2.262 179.844 177.584 -0.004 0.000 1.176 58 A CA 0.938 52.974 52.037 -0.000 0.000 0.628 58 A CB -0.521 18.478 19.000 -0.001 0.000 0.816 58 A HN 0.210 nan 8.150 nan 0.000 0.444 59 V N -0.480 119.429 119.914 -0.008 0.000 2.295 59 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 59 V C 2.798 178.888 176.094 -0.008 0.000 1.049 59 V CA 2.378 64.671 62.300 -0.012 0.000 1.024 59 V CB -0.540 31.272 31.823 -0.019 0.000 0.648 59 V HN 0.631 nan 8.190 nan 0.000 0.447 60 S N -1.111 114.586 115.700 -0.004 0.000 2.453 60 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 60 S C 1.951 176.551 174.600 0.000 0.000 1.005 60 S CA 1.817 60.016 58.200 -0.001 0.000 0.949 60 S CB -0.112 63.092 63.200 0.006 0.000 0.774 60 S HN 0.691 nan 8.310 nan 0.000 0.510 61 Q N 0.577 120.378 119.800 0.001 0.000 2.163 61 Q HA 0.221 4.560 4.340 -0.000 0.000 0.198 61 Q C 1.073 177.073 176.000 -0.000 0.000 0.954 61 Q CA 1.233 57.037 55.803 0.002 0.000 0.851 61 Q CB -0.212 28.528 28.738 0.004 0.000 0.928 61 Q HN 0.559 nan 8.270 nan 0.000 0.459 62 G N 0.902 109.700 108.800 -0.002 0.000 2.255 62 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 62 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 62 G C -0.307 174.592 174.900 -0.002 0.000 1.083 62 G CA 0.139 45.237 45.100 -0.004 0.000 0.826 62 G HN 0.344 nan 8.290 nan 0.000 0.493 63 S N -0.295 115.404 115.700 -0.001 0.000 2.559 63 S HA 0.353 4.823 4.470 -0.000 0.000 0.282 63 S C 1.081 175.681 174.600 -0.000 0.000 1.336 63 S CA 0.386 58.587 58.200 0.000 0.000 1.037 63 S CB 1.253 64.454 63.200 0.002 0.000 0.853 63 S HN 0.639 nan 8.310 nan 0.000 0.523 64 S N 2.683 118.384 115.700 0.001 0.000 2.701 64 S HA 0.129 4.599 4.470 -0.000 0.000 0.317 64 S C 0.586 175.187 174.600 0.002 0.000 1.149 64 S CA -0.410 57.791 58.200 0.001 0.000 1.052 64 S CB -0.694 62.507 63.200 0.002 0.000 1.257 64 S HN 0.705 nan 8.310 nan 0.000 0.532 65 D N 2.278 122.679 120.400 0.001 0.000 4.056 65 D HA -0.346 4.294 4.640 -0.000 0.000 0.169 65 D C 1.737 178.040 176.300 0.006 0.000 0.744 65 D CA 1.978 55.980 54.000 0.002 0.000 1.006 65 D CB -1.527 39.274 40.800 0.001 0.000 0.448 65 D HN 0.624 nan 8.370 nan 0.000 0.412 66 S N 0.638 116.343 115.700 0.007 0.000 2.640 66 S HA -0.441 4.029 4.470 -0.000 0.000 0.322 66 S C 1.747 176.355 174.600 0.014 0.000 1.292 66 S CA 3.396 61.603 58.200 0.011 0.000 1.100 66 S CB -0.633 62.573 63.200 0.009 0.000 1.025 66 S HN 0.577 nan 8.310 nan 0.000 0.457 67 Q N 0.208 120.015 119.800 0.011 0.000 2.083 67 Q HA 0.200 4.540 4.340 -0.000 0.000 0.198 67 Q C 2.388 178.396 176.000 0.014 0.000 0.969 67 Q CA 1.718 57.529 55.803 0.012 0.000 0.838 67 Q CB -0.240 28.504 28.738 0.009 0.000 0.900 67 Q HN 0.702 nan 8.270 nan 0.000 0.436 68 I N 0.079 120.655 120.570 0.010 0.000 2.252 68 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 68 I C 2.022 178.152 176.117 0.021 0.000 1.102 68 I CA 0.514 61.819 61.300 0.009 0.000 1.385 68 I CB -0.053 37.947 38.000 0.000 0.000 1.064 68 I HN 0.213 nan 8.210 nan 0.000 0.414 69 L N 0.921 122.158 121.223 0.024 0.000 2.131 69 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 69 L C 1.915 178.816 176.870 0.052 0.000 1.092 69 L CA 2.151 57.014 54.840 0.038 0.000 0.759 69 L CB -0.714 41.362 42.059 0.027 0.000 0.903 69 L HN 0.325 nan 8.230 nan 0.000 0.435 70 D N -1.469 118.956 120.400 0.041 0.000 2.103 70 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 70 D C 2.015 178.349 176.300 0.055 0.000 0.978 70 D CA 0.816 54.843 54.000 0.046 0.000 0.829 70 D CB 0.035 40.855 40.800 0.033 0.000 0.981 70 D HN 0.183 nan 8.370 nan 0.000 0.464 71 L N 0.450 121.700 121.223 0.044 0.000 2.131 71 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 71 L C 2.455 179.361 176.870 0.060 0.000 1.092 71 L CA 1.198 56.064 54.840 0.044 0.000 0.759 71 L CB -1.292 40.780 42.059 0.022 0.000 0.903 71 L HN 0.115 nan 8.230 nan 0.000 0.435 72 S N -0.732 115.008 115.700 0.067 0.000 2.387 72 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 72 S C 1.753 176.491 174.600 0.230 0.000 1.026 72 S CA 0.674 58.936 58.200 0.104 0.000 0.972 72 S CB -0.035 63.242 63.200 0.129 0.000 0.814 72 S HN 0.487 nan 8.310 nan 0.000 0.477 73 N N 1.285 120.098 118.700 0.189 0.000 2.216 73 N HA 0.053 4.793 4.740 -0.000 0.000 0.183 73 N C 1.793 177.399 175.510 0.160 0.000 1.017 73 N CA 0.649 53.819 53.050 0.201 0.000 0.861 73 N CB -0.242 38.318 38.487 0.122 0.000 0.986 73 N HN 0.368 nan 8.380 nan 0.000 0.428 74 R N -0.128 120.440 120.500 0.113 0.000 2.081 74 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 74 R C 2.042 178.382 176.300 0.066 0.000 1.131 74 R CA 1.032 57.178 56.100 0.077 0.000 0.960 74 R CB -0.464 29.875 30.300 0.065 0.000 0.856 74 R HN 0.218 nan 8.270 nan 0.000 0.436 75 F N 0.240 120.143 119.950 -0.078 0.000 2.134 75 F HA -0.223 4.305 4.527 0.000 0.000 0.299 75 F C 1.596 177.299 175.800 -0.163 0.000 1.097 75 F CA 1.395 59.291 58.000 -0.174 0.000 1.264 75 F CB -0.243 38.559 39.000 -0.330 0.000 1.001 75 F HN -0.051 nan 8.300 nan 0.000 0.479 76 Y N 0.371 120.732 120.300 0.101 0.000 2.497 76 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 76 Y C 2.560 178.435 175.900 -0.041 0.000 1.137 76 Y CA 1.506 59.620 58.100 0.024 0.000 1.285 76 Y CB -1.231 37.314 38.460 0.142 0.000 0.991 76 Y HN 0.042 nan 8.280 nan 0.000 0.556 77 T N -0.328 114.268 114.554 0.070 0.000 2.942 77 T HA -0.074 4.275 4.350 -0.000 0.000 0.265 77 T C 1.831 176.499 174.700 -0.053 0.000 1.062 77 T CA 0.685 62.800 62.100 0.025 0.000 1.139 77 T CB -0.228 68.659 68.868 0.033 0.000 0.883 77 T HN 0.093 nan 8.240 nan 0.000 0.468 78 L N 0.790 121.930 121.223 -0.138 0.000 2.162 78 L HA 0.289 4.628 4.340 -0.000 0.000 0.205 78 L C 0.226 176.950 176.870 -0.244 0.000 1.086 78 L CA 1.264 55.996 54.840 -0.180 0.000 0.778 78 L CB -0.192 41.745 42.059 -0.202 0.000 0.928 78 L HN 0.146 nan 8.230 nan 0.000 0.446 79 I N 1.835 122.180 120.570 -0.375 0.000 2.503 79 I HA 0.287 4.457 4.170 -0.000 0.000 0.277 79 I C -2.283 173.813 176.117 -0.035 0.000 1.078 79 I CA -2.531 58.580 61.300 -0.314 0.000 1.184 79 I CB 0.198 37.853 38.000 -0.574 0.000 1.353 79 I HN -0.052 nan 8.210 nan 0.000 0.490 80 P HA 0.023 nan 4.420 nan 0.000 0.258 80 P C -0.208 177.087 177.300 -0.008 0.000 1.187 80 P CA 1.043 64.152 63.100 0.015 0.000 0.767 80 P CB 0.166 31.833 31.700 -0.056 0.000 0.770 81 H N 1.650 120.675 119.070 -0.075 0.000 2.737 81 H HA 0.403 4.959 4.556 -0.000 0.000 0.358 81 H C -0.661 174.418 175.328 -0.414 0.000 1.187 81 H CA -0.534 55.344 56.048 -0.284 0.000 1.221 81 H CB 2.125 31.665 29.762 -0.369 0.000 1.799 81 H HN 0.267 nan 8.280 nan 0.000 0.568 82 D N 1.090 121.172 120.400 -0.530 0.000 2.389 82 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 82 D C -0.836 175.187 176.300 -0.461 0.000 1.239 82 D CA -0.337 53.440 54.000 -0.373 0.000 0.925 82 D CB -0.016 40.662 40.800 -0.202 0.000 1.145 82 D HN 0.284 nan 8.370 nan 0.000 0.542 83 F N 1.544 121.503 119.950 0.014 0.000 2.661 83 F HA 0.431 4.958 4.527 -0.000 0.000 0.306 83 F C 1.753 177.543 175.800 -0.017 0.000 1.094 83 F CA 0.134 58.130 58.000 -0.006 0.000 1.254 83 F CB 0.416 39.389 39.000 -0.046 0.000 1.040 83 F HN 0.527 nan 8.300 nan 0.000 0.562 84 G N 1.269 110.128 108.800 0.099 0.000 2.539 84 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 84 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 84 G C 0.507 175.441 174.900 0.057 0.000 1.233 84 G CA -0.032 45.104 45.100 0.059 0.000 0.936 84 G HN 0.009 nan 8.290 nan 0.000 0.571 85 M N 0.988 120.610 119.600 0.037 0.000 2.814 85 M HA 0.333 4.812 4.480 -0.000 0.000 0.203 85 M C 0.559 176.871 176.300 0.019 0.000 1.193 85 M CA 0.841 56.155 55.300 0.023 0.000 1.040 85 M CB -1.426 31.182 32.600 0.013 0.000 1.796 85 M HN 0.321 nan 8.290 nan 0.000 0.454 86 K N 1.700 122.120 120.400 0.034 0.000 2.427 86 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 86 K C -0.445 176.147 176.600 -0.013 0.000 0.931 86 K CA -0.609 55.679 56.287 0.001 0.000 0.793 86 K CB 2.896 35.392 32.500 -0.006 0.000 1.211 86 K HN 0.296 nan 8.250 nan 0.000 0.426 87 K N 2.089 122.448 120.400 -0.068 0.000 2.295 87 K HA 0.248 4.568 4.320 -0.000 0.000 0.270 87 K C -2.375 174.056 176.600 -0.282 0.000 1.011 87 K CA -1.501 54.719 56.287 -0.111 0.000 0.953 87 K CB -0.329 32.116 32.500 -0.092 0.000 0.956 87 K HN 0.162 nan 8.250 nan 0.000 0.477 88 P HA 0.024 nan 4.420 nan 0.000 0.272 88 P C -2.449 174.424 177.300 -0.711 0.000 1.243 88 P CA -0.772 61.706 63.100 -1.036 0.000 0.803 88 P CB -0.330 30.398 31.700 -1.621 0.000 0.974 89 P HA 0.190 nan 4.420 nan 0.000 0.285 89 P C -0.748 176.526 177.300 -0.044 0.000 1.259 89 P CA -0.310 62.629 63.100 -0.268 0.000 0.794 89 P CB 0.353 31.924 31.700 -0.215 0.000 0.940 90 L N 4.574 125.775 121.223 -0.038 0.000 2.462 90 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 90 L C -0.286 176.589 176.870 0.007 0.000 1.166 90 L CA 0.420 55.272 54.840 0.020 0.000 0.880 90 L CB -0.406 41.648 42.059 -0.008 0.000 1.142 90 L HN 0.260 nan 8.230 nan 0.000 0.473 91 L N 6.435 127.662 121.223 0.007 0.000 2.399 91 L HA 0.224 4.564 4.340 -0.000 0.000 0.257 91 L C 0.923 177.761 176.870 -0.053 0.000 1.236 91 L CA 0.264 55.065 54.840 -0.065 0.000 1.144 91 L CB -0.801 41.157 42.059 -0.169 0.000 1.379 91 L HN 0.822 nan 8.230 nan 0.000 0.414 92 N N 0.336 119.013 118.700 -0.038 0.000 2.187 92 N HA 0.051 4.791 4.740 -0.000 0.000 0.212 92 N C -0.018 175.473 175.510 -0.031 0.000 1.152 92 N CA -0.521 52.511 53.050 -0.030 0.000 0.872 92 N CB 0.437 38.911 38.487 -0.021 0.000 1.025 92 N HN 0.583 nan 8.380 nan 0.000 0.514 93 N N -1.292 117.385 118.700 -0.038 0.000 2.902 93 N HA 0.493 5.232 4.740 -0.000 0.000 0.268 93 N C 0.287 175.774 175.510 -0.039 0.000 1.450 93 N CA -0.707 52.323 53.050 -0.034 0.000 0.819 93 N CB 0.912 39.381 38.487 -0.030 0.000 1.540 93 N HN -0.087 nan 8.380 nan 0.000 0.545 94 A N -0.397 122.403 122.820 -0.033 0.000 1.897 94 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 94 A C 1.625 179.187 177.584 -0.037 0.000 1.181 94 A CA 1.942 53.960 52.037 -0.032 0.000 0.620 94 A CB -1.240 17.744 19.000 -0.026 0.000 0.821 94 A HN 0.875 nan 8.150 nan 0.000 0.443 95 D N -0.619 119.761 120.400 -0.033 0.000 2.104 95 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 95 D C 2.171 178.450 176.300 -0.035 0.000 0.994 95 D CA 1.857 55.839 54.000 -0.029 0.000 0.830 95 D CB -0.055 40.731 40.800 -0.022 0.000 0.959 95 D HN 0.364 nan 8.370 nan 0.000 0.452 96 S N -0.888 114.786 115.700 -0.044 0.000 2.382 96 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 96 S C 2.144 176.685 174.600 -0.099 0.000 1.027 96 S CA 1.703 59.868 58.200 -0.058 0.000 0.991 96 S CB -0.476 62.690 63.200 -0.058 0.000 0.823 96 S HN 0.311 nan 8.310 nan 0.000 0.469 97 V N 0.077 119.926 119.914 -0.108 0.000 2.649 97 V HA 0.040 4.160 4.120 -0.000 0.000 0.248 97 V C 2.447 178.475 176.094 -0.110 0.000 1.054 97 V CA 1.682 63.891 62.300 -0.151 0.000 1.073 97 V CB -1.276 30.470 31.823 -0.128 0.000 0.699 97 V HN 0.648 nan 8.190 nan 0.000 0.463 98 Q N 1.154 120.912 119.800 -0.071 0.000 2.084 98 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 98 Q C 2.220 178.191 176.000 -0.048 0.000 0.978 98 Q CA 2.449 58.216 55.803 -0.060 0.000 0.844 98 Q CB -0.487 28.218 28.738 -0.055 0.000 0.898 98 Q HN 0.713 nan 8.270 nan 0.000 0.426 99 A N 0.966 123.766 122.820 -0.033 0.000 1.902 99 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 99 A C 2.039 179.621 177.584 -0.004 0.000 1.181 99 A CA 1.538 53.579 52.037 0.007 0.000 0.623 99 A CB -0.365 18.653 19.000 0.031 0.000 0.818 99 A HN 0.202 nan 8.150 nan 0.000 0.443 100 K N -0.041 120.321 120.400 -0.063 0.000 2.097 100 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 100 K C 2.180 178.746 176.600 -0.056 0.000 1.050 100 K CA 1.275 57.504 56.287 -0.097 0.000 0.938 100 K CB -0.846 31.436 32.500 -0.364 0.000 0.718 100 K HN 0.451 nan 8.250 nan 0.000 0.442 101 A N 1.495 124.290 122.820 -0.041 0.000 1.930 101 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 101 A C 1.954 179.572 177.584 0.057 0.000 1.175 101 A CA 1.401 53.471 52.037 0.053 0.000 0.627 101 A CB -0.312 18.710 19.000 0.038 0.000 0.815 101 A HN 0.401 nan 8.150 nan 0.000 0.443 102 E N -0.772 119.423 120.200 -0.007 0.000 2.208 102 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 102 E C 1.988 178.562 176.600 -0.043 0.000 0.988 102 E CA 0.886 57.279 56.400 -0.012 0.000 0.828 102 E CB -0.248 29.449 29.700 -0.006 0.000 0.763 102 E HN 0.604 nan 8.360 nan 0.000 0.478 103 M N 1.157 120.677 119.600 -0.133 0.000 2.077 103 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 103 M C 2.113 178.224 176.300 -0.315 0.000 1.070 103 M CA 1.541 56.560 55.300 -0.468 0.000 1.125 103 M CB -0.412 31.879 32.600 -0.515 0.000 1.339 103 M HN 0.170 nan 8.290 nan 0.000 0.409 104 L N 0.330 121.469 121.223 -0.139 0.000 2.043 104 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 104 L C 2.165 178.986 176.870 -0.083 0.000 1.075 104 L CA 1.545 56.303 54.840 -0.137 0.000 0.752 104 L CB -1.151 40.807 42.059 -0.167 0.000 0.891 104 L HN 0.309 nan 8.230 nan 0.000 0.432 105 D N -0.152 120.275 120.400 0.047 0.000 2.092 105 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 105 D C 1.923 178.243 176.300 0.033 0.000 0.994 105 D CA 1.478 55.541 54.000 0.104 0.000 0.828 105 D CB -0.377 40.487 40.800 0.108 0.000 0.963 105 D HN 0.247 nan 8.370 nan 0.000 0.450 106 N N 0.605 119.309 118.700 0.005 0.000 2.142 106 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 106 N C 1.975 177.488 175.510 0.006 0.000 1.023 106 N CA 0.511 53.576 53.050 0.025 0.000 0.852 106 N CB -0.489 38.053 38.487 0.092 0.000 0.998 106 N HN 0.145 nan 8.380 nan 0.000 0.424 107 L N 0.109 121.298 121.223 -0.056 0.000 2.127 107 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 107 L C 2.287 179.125 176.870 -0.054 0.000 1.089 107 L CA 0.785 55.581 54.840 -0.073 0.000 0.757 107 L CB -0.231 41.740 42.059 -0.148 0.000 0.899 107 L HN 0.339 nan 8.230 nan 0.000 0.434 108 L N -0.890 120.306 121.223 -0.046 0.000 2.095 108 L HA -0.188 4.152 4.340 -0.000 0.000 0.204 108 L C 2.032 178.907 176.870 0.008 0.000 1.080 108 L CA 1.253 56.079 54.840 -0.024 0.000 0.759 108 L CB -0.290 41.769 42.059 -0.001 0.000 0.914 108 L HN 0.284 nan 8.230 nan 0.000 0.439 109 D N 0.106 120.513 120.400 0.013 0.000 2.178 109 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 109 D C 2.205 178.521 176.300 0.027 0.000 0.974 109 D CA 1.164 55.171 54.000 0.012 0.000 0.841 109 D CB 0.098 40.896 40.800 -0.003 0.000 0.953 109 D HN 0.362 nan 8.370 nan 0.000 0.478 110 I N 1.003 121.592 120.570 0.031 0.000 2.252 110 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 110 I C 2.464 178.628 176.117 0.079 0.000 1.102 110 I CA 0.886 62.217 61.300 0.052 0.000 1.385 110 I CB -0.034 37.986 38.000 0.033 0.000 1.064 110 I HN -0.072 nan 8.210 nan 0.000 0.414 111 E N 0.935 121.162 120.200 0.046 0.000 2.077 111 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 111 E C 2.303 178.965 176.600 0.103 0.000 0.989 111 E CA 1.419 57.857 56.400 0.065 0.000 0.800 111 E CB -0.038 29.671 29.700 0.015 0.000 0.746 111 E HN 0.284 nan 8.360 nan 0.000 0.452 112 V N 1.407 121.365 119.914 0.074 0.000 2.307 112 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 112 V C 2.626 178.781 176.094 0.103 0.000 1.045 112 V CA 1.800 64.143 62.300 0.071 0.000 1.024 112 V CB -0.872 30.976 31.823 0.041 0.000 0.651 112 V HN 0.393 nan 8.190 nan 0.000 0.449 113 A N -1.026 121.859 122.820 0.108 0.000 1.865 113 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 113 A C 2.162 179.895 177.584 0.248 0.000 1.191 113 A CA 2.236 54.358 52.037 0.142 0.000 0.623 113 A CB -0.934 18.121 19.000 0.091 0.000 0.826 113 A HN 0.599 nan 8.150 nan 0.000 0.444 114 Y N 0.491 120.853 120.300 0.103 0.000 2.274 114 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 114 Y C 2.949 178.896 175.900 0.077 0.000 1.145 114 Y CA 1.377 59.534 58.100 0.094 0.000 1.203 114 Y CB -0.288 38.203 38.460 0.052 0.000 0.984 114 Y HN 0.319 nan 8.280 nan 0.000 0.533 115 S N -0.388 115.407 115.700 0.158 0.000 2.368 115 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 115 S C 2.093 176.705 174.600 0.020 0.000 1.029 115 S CA 1.101 59.344 58.200 0.072 0.000 0.988 115 S CB -0.465 62.785 63.200 0.083 0.000 0.838 115 S HN 0.493 nan 8.310 nan 0.000 0.462 116 L N 0.667 121.937 121.223 0.078 0.000 1.994 116 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 116 L C 2.396 179.253 176.870 -0.022 0.000 1.071 116 L CA 1.254 56.148 54.840 0.089 0.000 0.745 116 L CB -0.537 41.676 42.059 0.257 0.000 0.892 116 L HN 0.363 nan 8.230 nan 0.000 0.431 117 L N 0.073 121.279 121.223 -0.028 0.000 1.970 117 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 117 L C 2.432 179.123 176.870 -0.299 0.000 1.071 117 L CA 1.796 56.476 54.840 -0.266 0.000 0.751 117 L CB -0.805 41.150 42.059 -0.173 0.000 0.889 117 L HN 0.142 nan 8.230 nan 0.000 0.432 118 R N 0.394 120.669 120.500 -0.374 0.000 2.346 118 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 118 R C 0.378 176.573 176.300 -0.174 0.000 1.015 118 R CA 0.574 56.476 56.100 -0.331 0.000 1.058 118 R CB -1.207 28.823 30.300 -0.451 0.000 0.921 118 R HN 0.476 nan 8.270 nan 0.000 0.475 119 G N -1.606 107.109 108.800 -0.141 0.000 2.498 119 G HA2 0.595 4.555 3.960 -0.000 0.000 0.312 119 G HA3 0.595 4.555 3.960 -0.000 0.000 0.312 119 G C -0.187 174.662 174.900 -0.085 0.000 1.230 119 G CA 0.069 45.117 45.100 -0.086 0.000 0.968 119 G HN 0.279 nan 8.290 nan 0.000 0.481 120 G N -0.651 108.113 108.800 -0.060 0.000 2.295 120 G HA2 0.248 4.208 3.960 -0.000 0.000 0.195 120 G HA3 0.248 4.208 3.960 -0.000 0.000 0.195 120 G C -0.194 174.678 174.900 -0.047 0.000 1.269 120 G CA 0.133 45.200 45.100 -0.054 0.000 1.170 120 G HN 1.286 nan 8.290 nan 0.000 0.511 121 S N -0.099 115.573 115.700 -0.045 0.000 2.578 121 S HA 0.569 5.039 4.470 -0.000 0.000 0.283 121 S C 0.032 174.606 174.600 -0.043 0.000 1.195 121 S CA -0.004 58.174 58.200 -0.037 0.000 1.050 121 S CB 1.346 64.529 63.200 -0.028 0.000 1.012 121 S HN 0.474 nan 8.310 nan 0.000 0.511 122 D N 0.786 121.165 120.400 -0.036 0.000 2.369 122 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 122 D C 0.541 176.823 176.300 -0.030 0.000 1.077 122 D CA -0.090 53.888 54.000 -0.037 0.000 0.842 122 D CB 0.031 40.812 40.800 -0.033 0.000 0.947 122 D HN 0.648 nan 8.370 nan 0.000 0.509 123 D N 0.259 120.643 120.400 -0.026 0.000 2.319 123 D HA -0.072 4.568 4.640 -0.000 0.000 0.235 123 D C 0.325 176.613 176.300 -0.021 0.000 1.304 123 D CA 0.352 54.340 54.000 -0.020 0.000 0.894 123 D CB 0.820 41.610 40.800 -0.016 0.000 1.183 123 D HN -0.021 nan 8.370 nan 0.000 0.472 124 S N -0.964 114.726 115.700 -0.017 0.000 2.780 124 S HA 0.029 4.499 4.470 -0.000 0.000 0.248 124 S C 1.452 176.044 174.600 -0.013 0.000 1.036 124 S CA 0.007 58.197 58.200 -0.016 0.000 1.061 124 S CB 0.283 63.475 63.200 -0.014 0.000 1.037 124 S HN 0.566 nan 8.310 nan 0.000 0.584 125 S N 2.125 117.818 115.700 -0.011 0.000 2.338 125 S HA 0.057 4.527 4.470 -0.000 0.000 0.218 125 S C 0.697 175.292 174.600 -0.008 0.000 1.032 125 S CA 0.871 59.066 58.200 -0.008 0.000 0.999 125 S CB -0.144 63.052 63.200 -0.007 0.000 0.905 125 S HN 0.449 nan 8.310 nan 0.000 0.439 126 K N 2.461 122.856 120.400 -0.009 0.000 2.144 126 K HA 0.187 4.507 4.320 -0.000 0.000 0.270 126 K C -0.521 176.072 176.600 -0.012 0.000 1.005 126 K CA -0.357 55.925 56.287 -0.007 0.000 0.932 126 K CB 0.638 33.136 32.500 -0.004 0.000 1.021 126 K HN 0.512 nan 8.250 nan 0.000 0.462 127 D N 3.478 123.872 120.400 -0.010 0.000 2.351 127 D HA 0.033 4.673 4.640 -0.000 0.000 0.251 127 D C -1.930 174.360 176.300 -0.016 0.000 1.137 127 D CA -1.646 52.346 54.000 -0.013 0.000 0.879 127 D CB 1.256 42.050 40.800 -0.011 0.000 1.181 127 D HN 0.128 nan 8.370 nan 0.000 0.448 128 P HA -0.270 nan 4.420 nan 0.000 0.221 128 P C 1.829 179.108 177.300 -0.035 0.000 1.160 128 P CA 1.362 64.435 63.100 -0.045 0.000 0.933 128 P CB 0.034 31.707 31.700 -0.045 0.000 0.793 129 I N -0.973 119.591 120.570 -0.010 0.000 2.185 129 I HA -0.273 3.896 4.170 -0.000 0.000 0.246 129 I C 1.832 177.982 176.117 0.054 0.000 1.088 129 I CA 2.147 63.460 61.300 0.023 0.000 1.347 129 I CB -1.472 36.539 38.000 0.018 0.000 1.041 129 I HN 0.011 nan 8.210 nan 0.000 0.415 130 D N 0.704 121.122 120.400 0.029 0.000 2.178 130 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 130 D C 2.363 178.721 176.300 0.096 0.000 0.974 130 D CA 0.661 54.697 54.000 0.059 0.000 0.841 130 D CB 0.048 40.860 40.800 0.020 0.000 0.953 130 D HN 0.064 nan 8.370 nan 0.000 0.478 131 V N 0.888 120.819 119.914 0.029 0.000 2.244 131 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 131 V C 2.002 178.082 176.094 -0.025 0.000 1.042 131 V CA 1.443 63.739 62.300 -0.007 0.000 1.006 131 V CB -0.416 31.375 31.823 -0.052 0.000 0.641 131 V HN 0.188 nan 8.190 nan 0.000 0.446 132 N N -0.600 118.054 118.700 -0.077 0.000 2.094 132 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 132 N C 1.689 177.259 175.510 0.100 0.000 1.023 132 N CA 1.942 54.884 53.050 -0.180 0.000 0.857 132 N CB -0.604 37.728 38.487 -0.258 0.000 1.013 132 N HN 0.654 nan 8.380 nan 0.000 0.426 133 Y N 1.752 122.078 120.300 0.043 0.000 2.097 133 Y HA -0.196 4.353 4.550 -0.000 0.000 0.282 133 Y C 2.152 178.089 175.900 0.062 0.000 1.152 133 Y CA 1.813 59.957 58.100 0.075 0.000 1.136 133 Y CB -0.452 38.031 38.460 0.038 0.000 0.975 133 Y HN 0.099 nan 8.280 nan 0.000 0.498 134 E N -0.008 120.223 120.200 0.053 0.000 2.209 134 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 134 E C 1.945 178.503 176.600 -0.070 0.000 0.993 134 E CA 1.428 57.801 56.400 -0.044 0.000 0.819 134 E CB -0.064 29.658 29.700 0.037 0.000 0.745 134 E HN 0.494 nan 8.360 nan 0.000 0.477 135 K N -0.099 120.288 120.400 -0.022 0.000 2.288 135 K HA -0.076 4.243 4.320 -0.000 0.000 0.201 135 K C 1.786 178.409 176.600 0.038 0.000 1.048 135 K CA 0.588 56.886 56.287 0.017 0.000 0.956 135 K CB 0.082 32.606 32.500 0.040 0.000 0.746 135 K HN 0.163 nan 8.250 nan 0.000 0.461 136 L N 0.747 121.963 121.223 -0.011 0.000 2.313 136 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 136 L C 0.278 177.092 176.870 -0.094 0.000 1.119 136 L CA 0.476 55.291 54.840 -0.042 0.000 0.809 136 L CB -0.083 41.931 42.059 -0.075 0.000 0.933 136 L HN 0.039 nan 8.230 nan 0.000 0.449 137 K N -0.038 120.278 120.400 -0.140 0.000 3.129 137 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 137 K C -0.266 176.263 176.600 -0.117 0.000 1.123 137 K CA 0.729 56.950 56.287 -0.110 0.000 0.800 137 K CB -2.893 29.575 32.500 -0.054 0.000 1.238 137 K HN 0.286 nan 8.250 nan 0.000 0.492 138 T N 0.647 115.089 114.554 -0.188 0.000 2.881 138 T HA 0.249 4.599 4.350 -0.000 0.000 0.290 138 T C -0.797 173.817 174.700 -0.144 0.000 1.000 138 T CA -0.776 61.245 62.100 -0.131 0.000 0.978 138 T CB 2.386 71.201 68.868 -0.089 0.000 0.997 138 T HN 0.140 nan 8.240 nan 0.000 0.443 139 D N 2.750 123.133 120.400 -0.028 0.000 2.317 139 D HA 0.387 5.027 4.640 -0.000 0.000 0.252 139 D C -0.538 175.836 176.300 0.123 0.000 1.174 139 D CA -0.225 53.822 54.000 0.078 0.000 0.866 139 D CB 0.384 41.224 40.800 0.067 0.000 1.127 139 D HN 0.372 nan 8.370 nan 0.000 0.467 140 I N 3.889 124.611 120.570 0.253 0.000 2.436 140 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 140 I C 0.084 176.337 176.117 0.227 0.000 1.010 140 I CA -0.873 60.565 61.300 0.229 0.000 1.098 140 I CB 1.608 39.748 38.000 0.233 0.000 1.266 140 I HN 0.199 nan 8.210 nan 0.000 0.434 141 K N 4.527 125.063 120.400 0.226 0.000 2.395 141 K HA 0.667 4.987 4.320 -0.000 0.000 0.247 141 K C -1.133 175.617 176.600 0.250 0.000 0.973 141 K CA -0.930 55.474 56.287 0.194 0.000 0.828 141 K CB 3.234 35.810 32.500 0.128 0.000 1.272 141 K HN 0.210 nan 8.250 nan 0.000 0.439 142 V N 1.917 121.930 119.914 0.165 0.000 2.607 142 V HA 0.145 4.265 4.120 -0.000 0.000 0.289 142 V C -0.174 175.931 176.094 0.017 0.000 1.053 142 V CA -0.723 61.611 62.300 0.056 0.000 0.996 142 V CB 1.513 33.343 31.823 0.011 0.000 0.995 142 V HN 0.421 nan 8.190 nan 0.000 0.476 143 V N 4.436 124.323 119.914 -0.045 0.000 2.348 143 V HA 0.225 4.345 4.120 -0.000 0.000 0.270 143 V C -0.090 175.972 176.094 -0.054 0.000 1.037 143 V CA -0.873 61.420 62.300 -0.013 0.000 0.872 143 V CB 1.056 32.882 31.823 0.004 0.000 1.002 143 V HN 0.879 nan 8.190 nan 0.000 0.464 144 D N 3.357 123.741 120.400 -0.027 0.000 2.548 144 D HA -0.058 4.582 4.640 -0.000 0.000 0.231 144 D C 1.155 177.428 176.300 -0.045 0.000 1.142 144 D CA 0.231 54.211 54.000 -0.033 0.000 0.866 144 D CB 0.766 41.556 40.800 -0.016 0.000 1.190 144 D HN 0.490 nan 8.370 nan 0.000 0.469 145 R N 1.031 121.502 120.500 -0.047 0.000 2.081 145 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 145 R C 0.402 176.681 176.300 -0.035 0.000 1.131 145 R CA 1.196 57.267 56.100 -0.047 0.000 0.960 145 R CB 0.121 30.396 30.300 -0.042 0.000 0.856 145 R HN 0.271 nan 8.270 nan 0.000 0.436 146 D N 0.389 120.773 120.400 -0.027 0.000 2.519 146 D HA 0.031 4.671 4.640 -0.000 0.000 0.238 146 D C -0.680 175.609 176.300 -0.018 0.000 1.192 146 D CA 0.195 54.182 54.000 -0.020 0.000 0.835 146 D CB 0.350 41.141 40.800 -0.015 0.000 0.975 146 D HN 0.213 nan 8.370 nan 0.000 0.490 147 S N -0.872 114.814 115.700 -0.023 0.000 2.565 147 S HA 0.256 4.726 4.470 -0.000 0.000 0.290 147 S C 1.249 175.834 174.600 -0.026 0.000 1.150 147 S CA -0.613 57.575 58.200 -0.020 0.000 1.058 147 S CB 2.368 65.558 63.200 -0.017 0.000 1.032 147 S HN -0.164 nan 8.310 nan 0.000 0.510 148 E N 1.833 122.021 120.200 -0.020 0.000 2.118 148 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 148 E C 1.748 178.323 176.600 -0.041 0.000 0.992 148 E CA 1.831 58.217 56.400 -0.024 0.000 0.804 148 E CB -0.096 29.594 29.700 -0.017 0.000 0.741 148 E HN 0.860 nan 8.360 nan 0.000 0.458 149 E N -0.375 119.798 120.200 -0.045 0.000 2.023 149 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 149 E C 2.062 178.581 176.600 -0.136 0.000 1.003 149 E CA 1.060 57.405 56.400 -0.092 0.000 0.809 149 E CB -0.205 29.457 29.700 -0.063 0.000 0.755 149 E HN 0.311 nan 8.360 nan 0.000 0.449 150 A N 1.187 123.945 122.820 -0.104 0.000 1.917 150 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 150 A C 1.906 179.450 177.584 -0.067 0.000 1.182 150 A CA 1.891 53.870 52.037 -0.097 0.000 0.633 150 A CB -0.577 18.380 19.000 -0.071 0.000 0.819 150 A HN 0.249 nan 8.150 nan 0.000 0.448 151 E N -0.588 119.583 120.200 -0.049 0.000 2.077 151 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 151 E C 1.892 178.480 176.600 -0.020 0.000 0.989 151 E CA 1.104 57.487 56.400 -0.028 0.000 0.800 151 E CB -0.254 29.433 29.700 -0.023 0.000 0.746 151 E HN 0.540 nan 8.360 nan 0.000 0.452 152 I N 1.214 121.759 120.570 -0.043 0.000 2.099 152 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 152 I C 2.408 178.527 176.117 0.003 0.000 1.066 152 I CA 1.391 62.665 61.300 -0.043 0.000 1.324 152 I CB -1.096 36.851 38.000 -0.089 0.000 1.037 152 I HN 0.142 nan 8.210 nan 0.000 0.401 153 I N 0.005 120.551 120.570 -0.039 0.000 2.264 153 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 153 I C 2.747 178.945 176.117 0.135 0.000 1.111 153 I CA 1.279 62.595 61.300 0.027 0.000 1.382 153 I CB -0.439 37.485 38.000 -0.125 0.000 1.060 153 I HN 0.201 nan 8.210 nan 0.000 0.418 154 R N 0.734 121.271 120.500 0.063 0.000 2.075 154 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 154 R C 2.323 178.683 176.300 0.098 0.000 1.126 154 R CA 1.257 57.395 56.100 0.063 0.000 0.963 154 R CB -0.124 30.185 30.300 0.015 0.000 0.858 154 R HN 0.322 nan 8.270 nan 0.000 0.435 155 K N -0.538 119.923 120.400 0.103 0.000 2.057 155 K HA -0.174 4.145 4.320 -0.000 0.000 0.206 155 K C 1.992 178.725 176.600 0.222 0.000 1.050 155 K CA 1.154 57.511 56.287 0.116 0.000 0.935 155 K CB -0.255 32.289 32.500 0.073 0.000 0.715 155 K HN 0.109 nan 8.250 nan 0.000 0.439 156 Y N 1.490 121.855 120.300 0.108 0.000 2.165 156 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 156 Y C 1.982 178.068 175.900 0.309 0.000 1.155 156 Y CA 0.844 59.069 58.100 0.208 0.000 1.164 156 Y CB -0.512 38.062 38.460 0.189 0.000 0.978 156 Y HN -0.228 nan 8.280 nan 0.000 0.513 157 V N 0.382 120.504 119.914 0.347 0.000 2.358 157 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 157 V C 2.447 178.549 176.094 0.014 0.000 1.047 157 V CA 2.288 64.625 62.300 0.062 0.000 1.035 157 V CB -0.604 31.221 31.823 0.003 0.000 0.658 157 V HN 0.242 nan 8.190 nan 0.000 0.452 158 K N 0.240 120.684 120.400 0.074 0.000 2.062 158 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 158 K C 1.938 178.594 176.600 0.093 0.000 1.051 158 K CA 1.657 57.986 56.287 0.069 0.000 0.941 158 K CB -0.183 32.347 32.500 0.051 0.000 0.719 158 K HN 0.577 nan 8.250 nan 0.000 0.440 159 N N -0.247 118.527 118.700 0.124 0.000 2.106 159 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 159 N C 1.225 176.811 175.510 0.127 0.000 1.029 159 N CA 1.749 54.873 53.050 0.122 0.000 0.848 159 N CB -0.079 38.499 38.487 0.151 0.000 1.007 159 N HN 0.319 nan 8.380 nan 0.000 0.423 160 T N -2.250 112.405 114.554 0.168 0.000 3.284 160 T HA -0.041 4.309 4.350 -0.000 0.000 0.252 160 T C -0.060 174.669 174.700 0.049 0.000 1.144 160 T CA 0.282 62.462 62.100 0.134 0.000 1.021 160 T CB -0.389 68.594 68.868 0.191 0.000 0.984 160 T HN 0.195 nan 8.240 nan 0.000 0.545 161 H N 0.411 119.436 119.070 -0.075 0.000 2.800 161 H HA 0.739 5.294 4.556 -0.000 0.000 0.322 161 H C -0.362 174.913 175.328 -0.087 0.000 0.979 161 H CA -0.519 55.445 56.048 -0.140 0.000 1.277 161 H CB 0.996 30.633 29.762 -0.208 0.000 1.484 161 H HN 0.272 nan 8.280 nan 0.000 0.512 162 A N 2.315 124.876 122.820 -0.432 0.000 3.184 162 A HA 0.446 4.766 4.320 -0.000 0.000 0.206 162 A C 0.719 178.093 177.584 -0.350 0.000 1.262 162 A CA 0.022 51.878 52.037 -0.301 0.000 0.891 162 A CB 0.220 19.176 19.000 -0.074 0.000 1.526 162 A HN 0.766 nan 8.150 nan 0.000 0.508 163 T N -3.071 111.388 114.554 -0.159 0.000 3.134 163 T HA 0.195 4.545 4.350 -0.000 0.000 0.260 163 T C 0.415 175.066 174.700 -0.083 0.000 1.027 163 T CA 0.835 62.855 62.100 -0.133 0.000 0.913 163 T CB -0.343 68.465 68.868 -0.099 0.000 1.046 163 T HN 0.436 nan 8.240 nan 0.000 0.553 164 T N 0.488 115.028 114.554 -0.023 0.000 3.069 164 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 164 T C 0.270 174.719 174.700 -0.418 0.000 1.053 164 T CA 0.055 62.062 62.100 -0.155 0.000 0.964 164 T CB -0.100 68.682 68.868 -0.143 0.000 1.005 164 T HN 0.590 nan 8.240 nan 0.000 0.532 165 H N -0.192 118.839 119.070 -0.065 0.000 3.124 165 H HA 0.333 4.889 4.556 -0.000 0.000 0.250 165 H C 0.194 175.435 175.328 -0.146 0.000 1.184 165 H CA -0.842 55.189 56.048 -0.028 0.000 1.013 165 H CB -0.308 29.490 29.762 0.059 0.000 1.891 165 H HN 0.168 nan 8.280 nan 0.000 0.687 166 N N 1.740 120.374 118.700 -0.110 0.000 3.178 166 N HA 0.190 4.930 4.740 -0.000 0.000 0.300 166 N C 0.555 176.011 175.510 -0.090 0.000 1.242 166 N CA -0.028 52.885 53.050 -0.228 0.000 1.192 166 N CB 0.218 38.562 38.487 -0.238 0.000 1.463 166 N HN 0.389 nan 8.380 nan 0.000 0.539 167 A N 1.893 124.715 122.820 0.003 0.000 2.379 167 A HA 0.118 4.438 4.320 -0.000 0.000 0.236 167 A C -0.446 177.345 177.584 0.345 0.000 1.272 167 A CA 0.105 52.257 52.037 0.192 0.000 0.886 167 A CB -0.250 18.923 19.000 0.287 0.000 0.962 167 A HN 0.664 nan 8.150 nan 0.000 0.504 168 Y N -4.110 116.254 120.300 0.107 0.000 2.687 168 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 168 Y C -2.003 173.907 175.900 0.018 0.000 1.189 168 Y CA -2.005 56.078 58.100 -0.029 0.000 1.097 168 Y CB 0.319 38.603 38.460 -0.292 0.000 1.342 168 Y HN -0.051 nan 8.280 nan 0.000 0.461 169 D N 1.488 121.940 120.400 0.086 0.000 2.340 169 D HA 0.535 5.175 4.640 -0.000 0.000 0.240 169 D C -1.530 174.706 176.300 -0.107 0.000 1.001 169 D CA -0.389 53.631 54.000 0.032 0.000 0.888 169 D CB 2.957 43.763 40.800 0.009 0.000 1.310 169 D HN 0.522 nan 8.370 nan 0.000 0.474 170 L N 1.448 122.506 121.223 -0.275 0.000 2.313 170 L HA 0.286 4.626 4.340 -0.000 0.000 0.283 170 L C -0.172 176.537 176.870 -0.268 0.000 1.013 170 L CA -0.246 54.328 54.840 -0.442 0.000 0.816 170 L CB 1.444 43.093 42.059 -0.682 0.000 1.236 170 L HN 0.320 nan 8.230 nan 0.000 0.419 171 E N 3.563 123.624 120.200 -0.232 0.000 2.218 171 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 171 E C -1.540 174.989 176.600 -0.118 0.000 0.879 171 E CA -0.718 55.601 56.400 -0.134 0.000 0.762 171 E CB 1.860 31.510 29.700 -0.084 0.000 1.166 171 E HN 0.324 nan 8.360 nan 0.000 0.415 172 V N 7.100 126.959 119.914 -0.091 0.000 2.405 172 V HA 0.081 4.201 4.120 -0.000 0.000 0.264 172 V C 1.201 177.261 176.094 -0.056 0.000 1.048 172 V CA 0.292 62.551 62.300 -0.068 0.000 0.966 172 V CB 0.575 32.367 31.823 -0.051 0.000 1.015 172 V HN 0.783 nan 8.190 nan 0.000 0.477 173 I N 2.453 122.997 120.570 -0.044 0.000 2.494 173 I HA 0.129 4.299 4.170 -0.000 0.000 0.250 173 I C 0.132 176.203 176.117 -0.078 0.000 1.112 173 I CA 0.972 62.249 61.300 -0.038 0.000 1.438 173 I CB 0.288 38.286 38.000 -0.003 0.000 1.111 173 I HN 0.564 nan 8.210 nan 0.000 0.431 174 D N 0.261 120.592 120.400 -0.115 0.000 2.859 174 D HA 0.412 5.052 4.640 -0.000 0.000 0.223 174 D C -1.300 174.768 176.300 -0.387 0.000 1.218 174 D CA -0.354 53.456 54.000 -0.316 0.000 0.850 174 D CB 3.202 43.743 40.800 -0.432 0.000 1.656 174 D HN -0.235 nan 8.370 nan 0.000 0.484 175 I N 1.330 121.602 120.570 -0.496 0.000 2.465 175 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 175 I C -1.819 174.047 176.117 -0.418 0.000 1.014 175 I CA -1.030 60.097 61.300 -0.288 0.000 1.093 175 I CB 0.709 38.624 38.000 -0.142 0.000 1.267 175 I HN 0.210 nan 8.210 nan 0.000 0.431 176 F N 6.174 126.204 119.950 0.134 0.000 2.520 176 F HA 0.551 5.078 4.527 -0.000 0.000 0.322 176 F C -0.025 175.905 175.800 0.216 0.000 1.103 176 F CA -0.982 57.103 58.000 0.142 0.000 0.926 176 F CB 1.351 40.411 39.000 0.100 0.000 1.154 176 F HN 0.297 nan 8.300 nan 0.000 0.453 177 K N 4.823 125.428 120.400 0.342 0.000 2.258 177 K HA 0.580 4.900 4.320 -0.000 0.000 0.284 177 K C -1.043 175.600 176.600 0.071 0.000 1.051 177 K CA -0.281 56.099 56.287 0.155 0.000 0.923 177 K CB 0.172 32.743 32.500 0.118 0.000 1.046 177 K HN 0.671 nan 8.250 nan 0.000 0.474 178 I N 0.458 120.998 120.570 -0.050 0.000 2.569 178 I HA 0.569 4.739 4.170 -0.000 0.000 0.296 178 I C -1.052 175.018 176.117 -0.078 0.000 1.028 178 I CA -0.700 60.588 61.300 -0.021 0.000 1.082 178 I CB 2.231 40.244 38.000 0.022 0.000 1.264 178 I HN 0.631 nan 8.210 nan 0.000 0.429 179 E N 5.400 125.575 120.200 -0.042 0.000 2.502 179 E HA 0.412 4.762 4.350 -0.000 0.000 0.261 179 E C -1.205 175.373 176.600 -0.037 0.000 0.974 179 E CA -0.808 55.562 56.400 -0.051 0.000 0.795 179 E CB 1.523 31.200 29.700 -0.038 0.000 1.385 179 E HN 0.552 nan 8.360 nan 0.000 0.400 180 R N 1.654 122.129 120.500 -0.042 0.000 2.590 180 R HA 0.068 4.408 4.340 -0.000 0.000 0.274 180 R C 0.277 176.560 176.300 -0.028 0.000 1.061 180 R CA -0.162 55.916 56.100 -0.037 0.000 1.081 180 R CB 0.789 31.069 30.300 -0.033 0.000 0.984 180 R HN 0.549 nan 8.270 nan 0.000 0.448 181 E N 1.011 121.193 120.200 -0.030 0.000 2.498 181 E HA -0.071 4.279 4.350 -0.000 0.000 0.252 181 E C 0.708 177.304 176.600 -0.006 0.000 1.025 181 E CA 1.072 57.462 56.400 -0.018 0.000 0.938 181 E CB 0.316 30.002 29.700 -0.022 0.000 0.947 181 E HN 0.835 nan 8.360 nan 0.000 0.478 182 G N 4.633 113.434 108.800 0.003 0.000 2.336 182 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.233 182 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.233 182 G C 0.471 175.386 174.900 0.025 0.000 1.053 182 G CA 0.255 45.364 45.100 0.015 0.000 0.625 182 G HN 0.634 nan 8.290 nan 0.000 0.511 183 E N 1.363 121.572 120.200 0.014 0.000 2.574 183 E HA 0.258 4.608 4.350 -0.000 0.000 0.306 183 E C 1.345 177.963 176.600 0.030 0.000 1.166 183 E CA 0.742 57.154 56.400 0.020 0.000 1.263 183 E CB -1.043 28.648 29.700 -0.015 0.000 1.078 183 E HN 0.815 nan 8.360 nan 0.000 0.481 184 C N -0.037 119.306 119.300 0.071 0.000 3.478 184 C HA 0.120 4.580 4.460 -0.000 0.000 0.456 184 C C 1.689 176.751 174.990 0.121 0.000 1.344 184 C CA -0.520 58.553 59.018 0.092 0.000 2.265 184 C CB 0.161 27.930 27.740 0.048 0.000 2.855 184 C HN 0.384 nan 8.230 nan 0.000 0.464 185 Q N 1.561 121.409 119.800 0.080 0.000 2.435 185 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 185 Q C 2.018 178.068 176.000 0.082 0.000 0.956 185 Q CA 0.736 56.577 55.803 0.064 0.000 0.917 185 Q CB -0.139 28.622 28.738 0.039 0.000 0.997 185 Q HN 0.783 nan 8.270 nan 0.000 0.497 186 R N -0.318 120.255 120.500 0.122 0.000 2.090 186 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 186 R C 1.792 178.252 176.300 0.267 0.000 1.100 186 R CA 0.515 56.711 56.100 0.161 0.000 0.991 186 R CB 0.022 30.404 30.300 0.136 0.000 0.893 186 R HN 0.197 nan 8.270 nan 0.000 0.443 187 Y N 1.658 122.034 120.300 0.127 0.000 2.365 187 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 187 Y C 2.239 178.238 175.900 0.164 0.000 1.119 187 Y CA 1.397 59.593 58.100 0.162 0.000 1.203 187 Y CB -0.004 38.487 38.460 0.052 0.000 1.026 187 Y HN -0.078 nan 8.280 nan 0.000 0.549 188 K N 0.619 121.076 120.400 0.094 0.000 2.059 188 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 188 K C -0.864 175.645 176.600 -0.151 0.000 1.050 188 K CA 2.157 58.427 56.287 -0.028 0.000 0.927 188 K CB -1.313 31.205 32.500 0.029 0.000 0.714 188 K HN 0.249 nan 8.250 nan 0.000 0.447 189 P HA -0.130 nan 4.420 nan 0.000 0.216 189 P C 0.768 177.815 177.300 -0.423 0.000 1.150 189 P CA 1.320 64.244 63.100 -0.293 0.000 0.837 189 P CB -0.088 31.389 31.700 -0.371 0.000 0.786 190 F N -0.529 119.236 119.950 -0.307 0.000 2.661 190 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 190 F C 2.110 177.607 175.800 -0.506 0.000 1.137 190 F CA 0.845 58.616 58.000 -0.381 0.000 1.454 190 F CB -0.598 38.166 39.000 -0.392 0.000 1.103 190 F HN -0.164 nan 8.300 nan 0.000 0.577 191 K N 0.303 120.442 120.400 -0.435 0.000 2.362 191 K HA -0.091 4.229 4.320 -0.000 0.000 0.200 191 K C 1.070 177.581 176.600 -0.148 0.000 1.046 191 K CA 0.706 56.794 56.287 -0.332 0.000 0.952 191 K CB -0.017 32.373 32.500 -0.183 0.000 0.753 191 K HN 0.308 nan 8.250 nan 0.000 0.466 192 Q N 0.717 120.428 119.800 -0.150 0.000 2.244 192 Q HA 0.051 4.391 4.340 -0.000 0.000 0.239 192 Q C -0.971 174.982 176.000 -0.079 0.000 0.890 192 Q CA -0.030 55.713 55.803 -0.100 0.000 0.964 192 Q CB 0.408 29.076 28.738 -0.117 0.000 1.076 192 Q HN 0.014 nan 8.270 nan 0.000 0.447 193 L N 1.820 123.005 121.223 -0.063 0.000 2.377 193 L HA 0.210 4.549 4.340 -0.000 0.000 0.270 193 L C 0.117 177.010 176.870 0.039 0.000 0.991 193 L CA -0.899 53.938 54.840 -0.005 0.000 0.851 193 L CB 0.528 42.567 42.059 -0.034 0.000 1.218 193 L HN 0.259 nan 8.230 nan 0.000 0.420 194 H N 3.584 122.627 119.070 -0.046 0.000 2.815 194 H HA 0.004 4.560 4.556 -0.000 0.000 0.389 194 H C 0.316 175.636 175.328 -0.013 0.000 1.585 194 H CA 0.829 56.863 56.048 -0.024 0.000 1.472 194 H CB 0.294 30.048 29.762 -0.014 0.000 1.519 194 H HN 0.784 nan 8.280 nan 0.000 0.603 195 N N -0.375 118.098 118.700 -0.379 0.000 2.756 195 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 195 N C -1.140 174.235 175.510 -0.226 0.000 1.062 195 N CA 0.751 53.570 53.050 -0.385 0.000 0.696 195 N CB -1.092 37.000 38.487 -0.658 0.000 0.946 195 N HN 0.665 nan 8.380 nan 0.000 0.548 196 R N 0.851 121.272 120.500 -0.132 0.000 2.265 196 R HA 0.435 4.775 4.340 -0.000 0.000 0.314 196 R C 0.208 176.435 176.300 -0.121 0.000 1.053 196 R CA -0.118 55.928 56.100 -0.090 0.000 0.931 196 R CB 0.869 31.163 30.300 -0.010 0.000 1.024 196 R HN 0.212 nan 8.270 nan 0.000 0.457 197 R N 2.240 122.635 120.500 -0.174 0.000 2.750 197 R HA 0.357 4.697 4.340 -0.000 0.000 0.281 197 R C -1.279 174.886 176.300 -0.225 0.000 0.972 197 R CA -1.273 54.698 56.100 -0.216 0.000 0.912 197 R CB 1.668 31.782 30.300 -0.311 0.000 1.187 197 R HN 0.209 nan 8.270 nan 0.000 0.464 198 L N 3.750 124.857 121.223 -0.194 0.000 2.260 198 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 198 L C -1.250 175.541 176.870 -0.132 0.000 1.057 198 L CA 0.212 54.955 54.840 -0.161 0.000 0.811 198 L CB 0.526 42.502 42.059 -0.137 0.000 1.184 198 L HN 0.447 nan 8.230 nan 0.000 0.429 199 L N 3.368 124.503 121.223 -0.148 0.000 2.327 199 L HA 0.516 4.855 4.340 -0.000 0.000 0.258 199 L C -1.009 175.907 176.870 0.078 0.000 1.024 199 L CA -0.793 54.029 54.840 -0.030 0.000 0.825 199 L CB 1.749 43.788 42.059 -0.034 0.000 1.386 199 L HN 0.495 nan 8.230 nan 0.000 0.417 200 W N 0.236 121.707 121.300 0.284 0.000 2.303 200 W HA 0.392 5.052 4.660 -0.000 0.000 0.334 200 W C 0.156 176.891 176.519 0.360 0.000 1.197 200 W CA 0.017 57.504 57.345 0.235 0.000 1.262 200 W CB 0.546 30.038 29.460 0.053 0.000 1.153 200 W HN 0.281 nan 8.180 nan 0.000 0.596 201 H N 0.906 120.259 119.070 0.472 0.000 3.239 201 H HA 0.281 4.837 4.556 -0.000 0.000 0.320 201 H C -0.335 175.133 175.328 0.233 0.000 1.074 201 H CA -0.339 55.826 56.048 0.194 0.000 1.553 201 H CB 0.585 30.326 29.762 -0.034 0.000 1.752 201 H HN 0.644 nan 8.280 nan 0.000 0.513 202 G N 1.852 110.631 108.800 -0.035 0.000 2.425 202 G HA2 0.467 4.427 3.960 -0.000 0.000 0.302 202 G HA3 0.467 4.427 3.960 -0.000 0.000 0.302 202 G C -0.818 174.125 174.900 0.072 0.000 1.159 202 G CA -0.373 44.816 45.100 0.147 0.000 0.865 202 G HN 0.484 nan 8.290 nan 0.000 0.515 203 S N -0.773 115.082 115.700 0.259 0.000 2.578 203 S HA 0.417 4.886 4.470 -0.000 0.000 0.272 203 S C -0.490 174.303 174.600 0.322 0.000 1.145 203 S CA -0.907 57.407 58.200 0.189 0.000 0.835 203 S CB 0.984 64.159 63.200 -0.040 0.000 1.104 203 S HN 0.782 nan 8.310 nan 0.000 0.458 204 R N 1.212 121.860 120.500 0.247 0.000 2.694 204 R HA 0.177 4.517 4.340 -0.000 0.000 0.268 204 R C 1.061 177.547 176.300 0.310 0.000 1.061 204 R CA -0.203 56.042 56.100 0.241 0.000 1.133 204 R CB -0.253 30.128 30.300 0.134 0.000 1.020 204 R HN 0.705 nan 8.270 nan 0.000 0.475 205 T N 0.938 115.648 114.554 0.259 0.000 2.803 205 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 205 T C 1.567 176.406 174.700 0.231 0.000 1.052 205 T CA 2.156 64.412 62.100 0.259 0.000 1.136 205 T CB -0.234 68.692 68.868 0.096 0.000 0.864 205 T HN 0.823 nan 8.240 nan 0.000 0.467 206 T N -0.632 114.007 114.554 0.142 0.000 3.160 206 T HA 0.072 4.422 4.350 -0.000 0.000 0.257 206 T C 1.271 176.008 174.700 0.062 0.000 1.147 206 T CA 0.312 62.463 62.100 0.086 0.000 1.064 206 T CB -0.143 68.764 68.868 0.066 0.000 0.949 206 T HN 0.283 nan 8.240 nan 0.000 0.526 207 N N -0.173 118.567 118.700 0.068 0.000 2.205 207 N HA 0.276 5.016 4.740 -0.000 0.000 0.201 207 N C 0.525 175.938 175.510 -0.163 0.000 1.128 207 N CA -0.154 52.864 53.050 -0.054 0.000 0.867 207 N CB -0.139 38.289 38.487 -0.099 0.000 0.996 207 N HN 0.373 nan 8.380 nan 0.000 0.503 208 F N 1.704 121.622 119.950 -0.054 0.000 2.293 208 F HA 0.108 4.635 4.527 -0.000 0.000 0.297 208 F C 2.356 178.063 175.800 -0.156 0.000 1.089 208 F CA 0.545 58.496 58.000 -0.081 0.000 1.377 208 F CB -0.266 38.692 39.000 -0.070 0.000 1.051 208 F HN 0.016 nan 8.300 nan 0.000 0.511 209 A N 0.308 123.060 122.820 -0.113 0.000 1.908 209 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 209 A C 2.536 180.047 177.584 -0.121 0.000 1.181 209 A CA 2.012 53.869 52.037 -0.300 0.000 0.627 209 A CB -1.530 17.153 19.000 -0.528 0.000 0.818 209 A HN 0.406 nan 8.150 nan 0.000 0.445 210 G N -0.441 108.310 108.800 -0.083 0.000 2.395 210 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 210 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 210 G C 1.538 176.395 174.900 -0.070 0.000 1.177 210 G CA 0.877 45.946 45.100 -0.053 0.000 0.794 210 G HN 0.433 nan 8.290 nan 0.000 0.532 211 I N 0.498 120.994 120.570 -0.124 0.000 2.264 211 I HA -0.145 4.024 4.170 -0.000 0.000 0.248 211 I C 2.667 178.740 176.117 -0.073 0.000 1.111 211 I CA 0.745 61.958 61.300 -0.146 0.000 1.382 211 I CB -0.058 37.764 38.000 -0.297 0.000 1.060 211 I HN 0.145 nan 8.210 nan 0.000 0.418 212 L N -0.191 121.012 121.223 -0.033 0.000 2.044 212 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 212 L C 2.809 179.664 176.870 -0.026 0.000 1.075 212 L CA 1.520 56.355 54.840 -0.009 0.000 0.747 212 L CB -0.727 41.335 42.059 0.005 0.000 0.903 212 L HN 0.319 nan 8.230 nan 0.000 0.435 213 S N -0.246 115.440 115.700 -0.024 0.000 2.356 213 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 213 S C 1.730 176.322 174.600 -0.014 0.000 1.032 213 S CA 1.180 59.373 58.200 -0.011 0.000 1.005 213 S CB -0.382 62.825 63.200 0.012 0.000 0.867 213 S HN 0.505 nan 8.310 nan 0.000 0.449 214 Q N 0.908 120.697 119.800 -0.018 0.000 2.247 214 Q HA 0.432 4.771 4.340 -0.000 0.000 0.211 214 Q C 0.873 176.858 176.000 -0.026 0.000 0.861 214 Q CA 0.111 55.904 55.803 -0.016 0.000 0.949 214 Q CB 0.882 29.614 28.738 -0.009 0.000 1.115 214 Q HN 0.701 nan 8.270 nan 0.000 0.507 215 G N 1.347 110.122 108.800 -0.040 0.000 2.828 215 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.463 215 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.463 215 G C -0.708 174.143 174.900 -0.081 0.000 1.394 215 G CA -0.941 44.127 45.100 -0.052 0.000 0.862 215 G HN 0.165 nan 8.290 nan 0.000 0.540 216 L N 0.660 121.818 121.223 -0.108 0.000 2.418 216 L HA 0.494 4.833 4.340 -0.000 0.000 0.274 216 L C 1.321 178.140 176.870 -0.085 0.000 1.135 216 L CA -0.109 54.638 54.840 -0.156 0.000 0.870 216 L CB 0.548 42.444 42.059 -0.272 0.000 1.154 216 L HN 0.599 nan 8.230 nan 0.000 0.462 217 R N 3.061 123.523 120.500 -0.064 0.000 2.705 217 R HA 0.728 5.067 4.340 -0.000 0.000 0.246 217 R C -0.697 175.600 176.300 -0.005 0.000 1.142 217 R CA -0.704 55.382 56.100 -0.023 0.000 1.114 217 R CB 1.262 31.558 30.300 -0.006 0.000 1.256 217 R HN 0.450 nan 8.270 nan 0.000 0.536 218 I N 0.772 121.348 120.570 0.010 0.000 2.530 218 I HA 0.395 4.565 4.170 -0.000 0.000 0.297 218 I C -0.063 176.061 176.117 0.013 0.000 1.011 218 I CA -1.146 60.166 61.300 0.019 0.000 1.107 218 I CB 2.048 40.059 38.000 0.018 0.000 1.285 218 I HN 0.625 nan 8.210 nan 0.000 0.436 219 A N 7.140 129.964 122.820 0.007 0.000 2.498 219 A HA 0.383 4.703 4.320 -0.000 0.000 0.239 219 A C -2.210 175.325 177.584 -0.081 0.000 1.068 219 A CA -0.711 51.304 52.037 -0.037 0.000 0.766 219 A CB -0.662 18.320 19.000 -0.029 0.000 1.003 219 A HN 0.472 nan 8.150 nan 0.000 0.497 220 P HA 0.187 nan 4.420 nan 0.000 0.274 220 P C -2.100 175.129 177.300 -0.119 0.000 1.237 220 P CA -1.408 61.645 63.100 -0.078 0.000 0.793 220 P CB 0.217 31.898 31.700 -0.031 0.000 0.977 221 P HA -0.162 nan 4.420 nan 0.000 0.216 221 P C 1.029 178.284 177.300 -0.075 0.000 1.150 221 P CA 1.602 64.659 63.100 -0.072 0.000 0.837 221 P CB 0.054 31.730 31.700 -0.040 0.000 0.786 222 E N 0.348 120.515 120.200 -0.055 0.000 2.265 222 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 222 E C 1.177 177.730 176.600 -0.079 0.000 0.996 222 E CA 0.487 56.875 56.400 -0.020 0.000 0.832 222 E CB -0.730 29.007 29.700 0.061 0.000 0.756 222 E HN 0.281 nan 8.360 nan 0.000 0.491 223 A N 2.093 124.736 122.820 -0.295 0.000 2.483 223 A HA 0.175 4.495 4.320 -0.000 0.000 0.238 223 A C -2.224 175.276 177.584 -0.140 0.000 1.070 223 A CA -1.102 50.646 52.037 -0.483 0.000 0.770 223 A CB -0.108 18.447 19.000 -0.741 0.000 1.008 223 A HN -0.095 nan 8.150 nan 0.000 0.497 224 P HA 0.132 nan 4.420 nan 0.000 0.269 224 P C 0.604 177.959 177.300 0.092 0.000 1.209 224 P CA -0.210 62.909 63.100 0.031 0.000 0.776 224 P CB 0.749 32.474 31.700 0.041 0.000 0.876 225 V N 1.551 121.522 119.914 0.094 0.000 3.541 225 V HA -0.021 4.099 4.120 -0.000 0.000 0.267 225 V C 0.536 176.783 176.094 0.255 0.000 1.213 225 V CA 1.235 63.630 62.300 0.159 0.000 1.149 225 V CB -0.574 31.274 31.823 0.041 0.000 0.822 225 V HN 0.593 nan 8.190 nan 0.000 0.462 226 T N 0.343 114.989 114.554 0.153 0.000 2.884 226 T HA 0.473 4.823 4.350 -0.000 0.000 0.298 226 T C 1.197 175.914 174.700 0.028 0.000 0.998 226 T CA 0.697 62.853 62.100 0.094 0.000 1.124 226 T CB 1.126 70.015 68.868 0.036 0.000 0.931 226 T HN 0.550 nan 8.240 nan 0.000 0.531 227 G N 1.957 110.754 108.800 -0.005 0.000 2.349 227 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.213 227 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.213 227 G C -0.039 174.777 174.900 -0.140 0.000 1.044 227 G CA -0.688 44.347 45.100 -0.110 0.000 0.633 227 G HN 0.694 nan 8.290 nan 0.000 0.506 228 Y N 1.735 122.023 120.300 -0.020 0.000 2.544 228 Y HA 0.377 4.927 4.550 -0.000 0.000 0.330 228 Y C 2.017 177.912 175.900 -0.007 0.000 1.136 228 Y CA -0.165 57.925 58.100 -0.017 0.000 1.417 228 Y CB 0.756 39.261 38.460 0.076 0.000 1.229 228 Y HN 0.101 nan 8.280 nan 0.000 0.532 229 M N 2.107 121.777 119.600 0.117 0.000 2.098 229 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 229 M C 0.226 176.255 176.300 -0.452 0.000 1.072 229 M CA 1.615 56.783 55.300 -0.221 0.000 1.133 229 M CB -0.438 32.054 32.600 -0.179 0.000 1.344 229 M HN 0.585 nan 8.290 nan 0.000 0.414 230 F N 0.317 120.565 119.950 0.496 0.000 2.597 230 F HA 0.534 5.060 4.527 -0.000 0.000 0.336 230 F C 0.920 176.978 175.800 0.430 0.000 1.432 230 F CA -0.476 57.758 58.000 0.390 0.000 1.120 230 F CB -0.230 38.940 39.000 0.282 0.000 1.253 230 F HN 0.343 nan 8.300 nan 0.000 0.546 231 G N 1.244 110.305 108.800 0.435 0.000 2.888 231 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.441 231 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.441 231 G C -0.430 174.488 174.900 0.030 0.000 1.461 231 G CA -1.090 44.121 45.100 0.185 0.000 0.897 231 G HN 0.363 nan 8.290 nan 0.000 0.547 232 K N 1.185 121.396 120.400 -0.315 0.000 2.382 232 K HA 0.498 4.818 4.320 -0.000 0.000 0.286 232 K C 0.924 177.553 176.600 0.049 0.000 1.062 232 K CA 0.785 56.817 56.287 -0.424 0.000 1.000 232 K CB 0.557 32.822 32.500 -0.391 0.000 0.954 232 K HN 1.140 nan 8.250 nan 0.000 0.470 233 G N 2.305 111.177 108.800 0.121 0.000 2.650 233 G HA2 0.420 4.380 3.960 -0.000 0.000 0.310 233 G HA3 0.420 4.380 3.960 -0.000 0.000 0.310 233 G C -1.287 173.652 174.900 0.065 0.000 1.270 233 G CA -0.921 44.146 45.100 -0.055 0.000 0.810 233 G HN 0.402 nan 8.290 nan 0.000 0.493 234 I N 0.898 121.408 120.570 -0.101 0.000 2.330 234 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 234 I C -1.120 174.967 176.117 -0.050 0.000 1.001 234 I CA -0.605 60.691 61.300 -0.007 0.000 1.193 234 I CB 1.252 39.250 38.000 -0.003 0.000 1.345 234 I HN 0.256 nan 8.210 nan 0.000 0.461 235 Y N 5.954 126.182 120.300 -0.119 0.000 2.320 235 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 235 Y C -0.293 175.483 175.900 -0.206 0.000 1.055 235 Y CA -0.301 57.768 58.100 -0.053 0.000 1.143 235 Y CB 1.047 39.487 38.460 -0.033 0.000 1.193 235 Y HN 0.331 nan 8.280 nan 0.000 0.477 236 F N 1.075 121.195 119.950 0.283 0.000 2.593 236 F HA 0.830 5.357 4.527 -0.000 0.000 0.320 236 F C -0.141 175.876 175.800 0.362 0.000 1.060 236 F CA -1.087 57.096 58.000 0.305 0.000 0.940 236 F CB 1.830 40.977 39.000 0.245 0.000 1.268 236 F HN 0.457 nan 8.300 nan 0.000 0.475 237 A N 0.504 123.662 122.820 0.564 0.000 2.401 237 A HA 0.541 4.861 4.320 -0.000 0.000 0.310 237 A C -0.613 177.311 177.584 0.568 0.000 1.075 237 A CA -0.601 51.741 52.037 0.508 0.000 0.746 237 A CB 0.995 20.182 19.000 0.312 0.000 1.277 237 A HN 0.751 nan 8.150 nan 0.000 0.425 238 D N 0.558 121.301 120.400 0.572 0.000 2.340 238 D HA 0.159 4.799 4.640 -0.000 0.000 0.217 238 D C -0.051 176.582 176.300 0.556 0.000 1.081 238 D CA 0.377 54.704 54.000 0.544 0.000 0.842 238 D CB 0.033 41.127 40.800 0.490 0.000 0.934 238 D HN 0.391 nan 8.370 nan 0.000 0.511 239 M N 0.682 120.514 119.600 0.386 0.000 2.204 239 M HA 0.133 4.613 4.480 -0.000 0.000 0.293 239 M C 0.572 176.708 176.300 -0.274 0.000 0.994 239 M CA -0.714 54.656 55.300 0.116 0.000 0.925 239 M CB 3.308 35.943 32.600 0.059 0.000 1.577 239 M HN -0.282 nan 8.290 nan 0.000 0.439 240 V N 2.187 121.687 119.914 -0.689 0.000 2.453 240 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 240 V C 1.928 177.645 176.094 -0.628 0.000 1.068 240 V CA 2.653 64.234 62.300 -1.198 0.000 1.070 240 V CB 0.126 31.018 31.823 -1.552 0.000 0.664 240 V HN 0.995 nan 8.190 nan 0.000 0.461 241 S N -0.528 114.899 115.700 -0.454 0.000 2.368 241 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 241 S C 1.923 176.234 174.600 -0.482 0.000 1.030 241 S CA 2.002 59.975 58.200 -0.378 0.000 0.999 241 S CB -0.327 62.621 63.200 -0.420 0.000 0.844 241 S HN 0.656 nan 8.310 nan 0.000 0.459 242 K N 1.671 121.644 120.400 -0.711 0.000 2.026 242 K HA 0.062 4.382 4.320 -0.000 0.000 0.208 242 K C 2.137 178.681 176.600 -0.093 0.000 1.048 242 K CA 1.846 57.872 56.287 -0.436 0.000 0.929 242 K CB -0.771 31.536 32.500 -0.322 0.000 0.713 242 K HN 0.168 nan 8.250 nan 0.000 0.439 243 S N 0.291 115.946 115.700 -0.076 0.000 2.368 243 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 243 S C 1.977 176.605 174.600 0.047 0.000 1.029 243 S CA 0.971 59.214 58.200 0.072 0.000 0.988 243 S CB -0.486 62.730 63.200 0.027 0.000 0.838 243 S HN 0.529 nan 8.310 nan 0.000 0.462 244 A N 2.451 125.218 122.820 -0.089 0.000 2.084 244 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 244 A C 1.721 179.288 177.584 -0.029 0.000 1.161 244 A CA 1.391 53.432 52.037 0.007 0.000 0.653 244 A CB -0.580 18.430 19.000 0.016 0.000 0.802 244 A HN 0.428 nan 8.150 nan 0.000 0.457 245 N N -1.342 117.256 118.700 -0.170 0.000 2.520 245 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 245 N C 0.333 175.396 175.510 -0.745 0.000 1.068 245 N CA 0.966 53.762 53.050 -0.425 0.000 0.911 245 N CB -0.331 37.861 38.487 -0.493 0.000 0.961 245 N HN 0.707 nan 8.380 nan 0.000 0.446 246 Y N -1.310 118.856 120.300 -0.224 0.000 2.485 246 Y HA 0.203 4.753 4.550 -0.000 0.000 0.260 246 Y C 1.707 177.628 175.900 0.035 0.000 1.173 246 Y CA -0.443 57.571 58.100 -0.144 0.000 1.252 246 Y CB -0.087 38.358 38.460 -0.026 0.000 1.123 246 Y HN 0.031 nan 8.280 nan 0.000 0.524 247 C N -1.403 117.906 119.300 0.015 0.000 2.514 247 C HA 0.002 4.462 4.460 -0.000 0.000 0.271 247 C C 0.363 175.369 174.990 0.026 0.000 1.399 247 C CA 0.195 59.258 59.018 0.075 0.000 1.765 247 C CB -1.586 26.157 27.740 0.005 0.000 1.893 247 C HN 0.660 nan 8.230 nan 0.000 0.531 248 H N 1.699 120.689 119.070 -0.134 0.000 2.496 248 H HA -0.140 4.416 4.556 -0.000 0.000 0.323 248 H C 0.598 175.794 175.328 -0.220 0.000 1.054 248 H CA 0.932 56.885 56.048 -0.159 0.000 1.095 248 H CB -1.658 28.050 29.762 -0.090 0.000 1.595 248 H HN 0.637 nan 8.280 nan 0.000 0.388 249 T N -1.953 112.404 114.554 -0.329 0.000 2.927 249 T HA 0.798 5.148 4.350 -0.000 0.000 0.281 249 T C 0.653 175.240 174.700 -0.188 0.000 0.998 249 T CA -0.286 61.608 62.100 -0.343 0.000 1.019 249 T CB 2.866 71.239 68.868 -0.826 0.000 1.061 249 T HN 0.541 nan 8.240 nan 0.000 0.518 250 S N -0.020 115.606 115.700 -0.124 0.000 2.790 250 S HA 0.356 4.826 4.470 -0.000 0.000 0.292 250 S C 0.677 175.175 174.600 -0.170 0.000 1.197 250 S CA -0.823 57.174 58.200 -0.339 0.000 0.851 250 S CB 1.384 64.413 63.200 -0.284 0.000 1.217 250 S HN 0.606 nan 8.310 nan 0.000 0.526 251 Q N 0.584 120.179 119.800 -0.343 0.000 2.291 251 Q HA 0.182 4.522 4.340 -0.000 0.000 0.205 251 Q C 1.704 177.696 176.000 -0.013 0.000 0.970 251 Q CA 2.169 57.923 55.803 -0.082 0.000 0.876 251 Q CB -0.983 27.677 28.738 -0.130 0.000 0.935 251 Q HN 0.885 nan 8.270 nan 0.000 0.455 252 G N -0.960 107.807 108.800 -0.055 0.000 2.411 252 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.213 252 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.213 252 G C 0.026 174.919 174.900 -0.010 0.000 1.166 252 G CA 0.415 45.497 45.100 -0.031 0.000 0.802 252 G HN 0.280 nan 8.290 nan 0.000 0.533 253 D N -0.234 120.155 120.400 -0.018 0.000 2.400 253 D HA 0.287 4.927 4.640 -0.000 0.000 0.272 253 D C -1.968 174.331 176.300 -0.001 0.000 1.220 253 D CA -1.785 52.211 54.000 -0.007 0.000 0.897 253 D CB 1.857 42.642 40.800 -0.026 0.000 1.134 253 D HN 0.056 nan 8.370 nan 0.000 0.507 254 P HA 0.130 nan 4.420 nan 0.000 0.245 254 P C 0.530 177.892 177.300 0.102 0.000 1.212 254 P CA 0.039 63.216 63.100 0.128 0.000 0.774 254 P CB 0.362 32.166 31.700 0.174 0.000 0.999 255 I N -0.529 120.072 120.570 0.051 0.000 2.389 255 I HA 0.690 4.860 4.170 -0.000 0.000 0.288 255 I C -0.482 175.662 176.117 0.045 0.000 0.999 255 I CA -0.847 60.507 61.300 0.089 0.000 1.129 255 I CB 1.771 39.814 38.000 0.072 0.000 1.288 255 I HN -0.136 nan 8.210 nan 0.000 0.444 256 G N 6.972 115.845 108.800 0.122 0.000 3.013 256 G HA2 0.734 4.694 3.960 -0.000 0.000 0.278 256 G HA3 0.734 4.694 3.960 -0.000 0.000 0.278 256 G C -1.639 173.307 174.900 0.077 0.000 1.353 256 G CA -0.816 44.336 45.100 0.087 0.000 1.043 256 G HN 0.560 nan 8.290 nan 0.000 0.523 257 L N -0.067 121.170 121.223 0.024 0.000 2.386 257 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 257 L C -1.013 175.927 176.870 0.116 0.000 0.993 257 L CA -0.687 54.069 54.840 -0.141 0.000 0.819 257 L CB 2.347 43.905 42.059 -0.835 0.000 1.294 257 L HN 0.476 nan 8.230 nan 0.000 0.414 258 I N 2.654 123.340 120.570 0.193 0.000 2.647 258 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 258 I C -1.281 175.115 176.117 0.465 0.000 1.078 258 I CA -0.277 61.252 61.300 0.380 0.000 1.048 258 I CB 1.886 40.057 38.000 0.284 0.000 1.239 258 I HN 0.447 nan 8.210 nan 0.000 0.421 259 L N 7.182 128.736 121.223 0.551 0.000 2.334 259 L HA 0.537 4.876 4.340 -0.000 0.000 0.275 259 L C -0.997 176.119 176.870 0.410 0.000 1.036 259 L CA -0.782 54.342 54.840 0.472 0.000 0.807 259 L CB 1.647 43.977 42.059 0.451 0.000 1.231 259 L HN 0.482 nan 8.230 nan 0.000 0.438 260 L N 2.086 123.464 121.223 0.257 0.000 2.342 260 L HA 0.632 4.972 4.340 -0.000 0.000 0.276 260 L C -0.016 176.918 176.870 0.107 0.000 0.997 260 L CA -0.271 54.614 54.840 0.076 0.000 0.838 260 L CB 1.706 43.742 42.059 -0.038 0.000 1.224 260 L HN 0.675 nan 8.230 nan 0.000 0.416 261 G N 1.981 110.827 108.800 0.077 0.000 2.482 261 G HA2 0.405 4.365 3.960 -0.000 0.000 0.317 261 G HA3 0.405 4.365 3.960 -0.000 0.000 0.317 261 G C -1.391 173.384 174.900 -0.208 0.000 1.241 261 G CA -0.376 44.703 45.100 -0.035 0.000 0.967 261 G HN 0.502 nan 8.290 nan 0.000 0.482 262 E N 0.463 120.502 120.200 -0.268 0.000 2.229 262 E HA 0.392 4.742 4.350 -0.000 0.000 0.283 262 E C -0.985 175.432 176.600 -0.305 0.000 1.030 262 E CA -0.428 55.805 56.400 -0.277 0.000 0.836 262 E CB 1.747 31.271 29.700 -0.293 0.000 1.068 262 E HN 0.233 nan 8.360 nan 0.000 0.401 263 V N 3.912 123.650 119.914 -0.293 0.000 2.487 263 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 263 V C -0.551 175.478 176.094 -0.109 0.000 1.028 263 V CA -0.449 61.684 62.300 -0.278 0.000 0.860 263 V CB 1.430 32.881 31.823 -0.620 0.000 0.991 263 V HN 0.768 nan 8.190 nan 0.000 0.427 264 A N 6.911 129.740 122.820 0.015 0.000 2.915 264 A HA 0.418 4.738 4.320 -0.000 0.000 0.292 264 A C 0.898 178.441 177.584 -0.069 0.000 1.632 264 A CA -0.179 51.843 52.037 -0.025 0.000 1.337 264 A CB -0.307 18.667 19.000 -0.043 0.000 1.111 264 A HN 0.980 nan 8.150 nan 0.000 0.569 265 L N 2.013 123.175 121.223 -0.101 0.000 2.056 265 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 265 L C 1.901 178.769 176.870 -0.003 0.000 1.078 265 L CA 1.193 56.000 54.840 -0.055 0.000 0.749 265 L CB -0.828 41.191 42.059 -0.066 0.000 0.901 265 L HN 0.905 nan 8.230 nan 0.000 0.433 266 G N -0.020 108.700 108.800 -0.133 0.000 2.562 266 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.250 266 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.250 266 G C -0.318 174.607 174.900 0.041 0.000 1.269 266 G CA -0.282 44.782 45.100 -0.060 0.000 0.919 266 G HN 0.285 nan 8.290 nan 0.000 0.574 267 N N 1.216 120.125 118.700 0.349 0.000 2.442 267 N HA 0.409 5.149 4.740 -0.000 0.000 0.265 267 N C 0.524 176.139 175.510 0.175 0.000 1.138 267 N CA 0.424 53.632 53.050 0.263 0.000 0.956 267 N CB 0.572 39.207 38.487 0.246 0.000 1.067 267 N HN 0.548 nan 8.380 nan 0.000 0.474 268 M N 1.661 121.348 119.600 0.144 0.000 2.314 268 M HA 0.207 4.687 4.480 -0.000 0.000 0.342 268 M C -0.345 176.062 176.300 0.179 0.000 1.171 268 M CA -0.725 54.662 55.300 0.144 0.000 1.098 268 M CB 0.930 33.606 32.600 0.128 0.000 1.559 268 M HN 0.326 nan 8.290 nan 0.000 0.459 269 Y N 2.704 123.006 120.300 0.002 0.000 2.425 269 Y HA 0.274 4.824 4.550 -0.000 0.000 0.347 269 Y C -0.583 175.284 175.900 -0.056 0.000 0.976 269 Y CA -1.246 56.843 58.100 -0.019 0.000 1.190 269 Y CB 0.404 38.852 38.460 -0.019 0.000 1.136 269 Y HN 0.623 nan 8.280 nan 0.000 0.517 270 E N 7.441 127.623 120.200 -0.029 0.000 2.167 270 E HA 0.447 4.797 4.350 -0.000 0.000 0.284 270 E C -1.088 175.324 176.600 -0.314 0.000 1.016 270 E CA -0.440 55.856 56.400 -0.172 0.000 0.817 270 E CB 1.501 31.162 29.700 -0.065 0.000 1.080 270 E HN 0.572 nan 8.360 nan 0.000 0.397 271 L N 2.247 123.265 121.223 -0.342 0.000 2.354 271 L HA 0.403 4.742 4.340 -0.000 0.000 0.264 271 L C 0.781 177.582 176.870 -0.114 0.000 1.008 271 L CA -0.734 53.956 54.840 -0.250 0.000 0.819 271 L CB 1.907 43.848 42.059 -0.197 0.000 1.339 271 L HN 0.412 nan 8.230 nan 0.000 0.420 272 K N -0.231 120.091 120.400 -0.130 0.000 2.373 272 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 272 K C -0.481 175.986 176.600 -0.222 0.000 1.054 272 K CA -0.043 56.105 56.287 -0.232 0.000 1.065 272 K CB 0.561 32.779 32.500 -0.469 0.000 0.886 272 K HN 0.443 nan 8.250 nan 0.000 0.546 273 H N -0.782 118.389 119.070 0.168 0.000 2.985 273 H HA 0.326 4.882 4.556 -0.000 0.000 0.360 273 H C -0.867 174.453 175.328 -0.013 0.000 1.221 273 H CA -1.607 54.484 56.048 0.072 0.000 1.121 273 H CB 1.190 30.966 29.762 0.023 0.000 1.854 273 H HN 0.020 nan 8.280 nan 0.000 0.551 274 A N 1.597 124.378 122.820 -0.065 0.000 2.566 274 A HA 0.359 4.679 4.320 -0.000 0.000 0.245 274 A C -0.025 177.488 177.584 -0.119 0.000 1.056 274 A CA 0.541 52.382 52.037 -0.327 0.000 0.757 274 A CB -0.216 18.652 19.000 -0.220 0.000 0.979 274 A HN 0.517 nan 8.150 nan 0.000 0.508 275 S N 0.788 116.448 115.700 -0.066 0.000 2.599 275 S HA 0.460 4.930 4.470 -0.000 0.000 0.294 275 S C -0.670 174.063 174.600 0.222 0.000 1.094 275 S CA -0.551 57.722 58.200 0.121 0.000 0.931 275 S CB 1.131 64.474 63.200 0.239 0.000 1.093 275 S HN 0.761 nan 8.310 nan 0.000 0.488 276 H N 1.866 120.989 119.070 0.087 0.000 2.724 276 H HA 0.405 4.961 4.556 -0.000 0.000 0.278 276 H C 0.486 175.861 175.328 0.078 0.000 1.159 276 H CA -0.422 55.670 56.048 0.073 0.000 1.254 276 H CB 0.172 29.961 29.762 0.044 0.000 1.412 276 H HN 0.508 nan 8.280 nan 0.000 0.488 277 I N -1.129 119.547 120.570 0.177 0.000 4.786 277 I HA 0.154 4.323 4.170 -0.000 0.000 0.248 277 I C 1.107 177.160 176.117 -0.107 0.000 0.841 277 I CA -0.349 60.998 61.300 0.078 0.000 2.395 277 I CB -0.280 37.818 38.000 0.163 0.000 1.493 277 I HN 0.472 nan 8.210 nan 0.000 0.494 278 S N 0.896 116.400 115.700 -0.327 0.000 2.025 278 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 278 S C 0.371 174.633 174.600 -0.565 0.000 1.075 278 S CA 1.698 59.504 58.200 -0.656 0.000 1.586 278 S CB -1.919 61.125 63.200 -0.260 0.000 2.055 278 S HN 0.797 nan 8.310 nan 0.000 0.569 279 K N 2.368 122.594 120.400 -0.291 0.000 2.292 279 K HA 0.595 4.915 4.320 -0.000 0.000 0.270 279 K C -0.529 175.964 176.600 -0.178 0.000 1.062 279 K CA -0.781 55.390 56.287 -0.193 0.000 0.916 279 K CB 1.063 33.495 32.500 -0.113 0.000 1.166 279 K HN 0.116 nan 8.250 nan 0.000 0.458 280 L N 3.506 124.612 121.223 -0.195 0.000 2.464 280 L HA 0.315 4.655 4.340 -0.000 0.000 0.264 280 L C -1.921 174.802 176.870 -0.244 0.000 1.199 280 L CA -2.114 52.605 54.840 -0.202 0.000 0.818 280 L CB -0.491 41.467 42.059 -0.167 0.000 1.102 280 L HN 0.507 nan 8.230 nan 0.000 0.473 281 P HA 0.151 nan 4.420 nan 0.000 0.275 281 P C -0.875 176.268 177.300 -0.263 0.000 1.228 281 P CA -0.664 62.226 63.100 -0.350 0.000 0.786 281 P CB 0.352 31.716 31.700 -0.560 0.000 0.927 282 K N 1.769 122.060 120.400 -0.182 0.000 2.491 282 K HA 0.214 4.534 4.320 -0.000 0.000 0.279 282 K C 1.363 177.871 176.600 -0.154 0.000 1.026 282 K CA 0.911 57.111 56.287 -0.144 0.000 1.070 282 K CB -1.237 31.209 32.500 -0.090 0.000 0.887 282 K HN 0.877 nan 8.250 nan 0.000 0.481 283 G N 1.641 110.331 108.800 -0.182 0.000 2.157 283 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 283 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 283 G C -0.222 174.530 174.900 -0.245 0.000 0.982 283 G CA -0.085 44.928 45.100 -0.145 0.000 0.650 283 G HN 0.444 nan 8.290 nan 0.000 0.527 284 K N -0.237 119.908 120.400 -0.425 0.000 2.259 284 K HA 0.677 4.997 4.320 -0.000 0.000 0.249 284 K C 0.084 176.337 176.600 -0.577 0.000 0.942 284 K CA -0.824 55.268 56.287 -0.323 0.000 0.816 284 K CB 1.324 33.709 32.500 -0.192 0.000 1.155 284 K HN 0.321 nan 8.250 nan 0.000 0.428 285 H N -1.160 117.962 119.070 0.087 0.000 3.233 285 H HA 0.165 4.721 4.556 -0.000 0.000 0.263 285 H C 0.016 175.422 175.328 0.130 0.000 1.168 285 H CA -0.103 56.008 56.048 0.105 0.000 1.159 285 H CB 1.199 31.025 29.762 0.107 0.000 1.593 285 H HN 0.660 nan 8.280 nan 0.000 0.580 286 S N -0.159 115.665 115.700 0.206 0.000 2.615 286 S HA 0.527 4.997 4.470 -0.000 0.000 0.269 286 S C -0.971 173.751 174.600 0.203 0.000 1.161 286 S CA -0.790 57.534 58.200 0.207 0.000 0.817 286 S CB 2.555 65.837 63.200 0.137 0.000 1.131 286 S HN -0.094 nan 8.310 nan 0.000 0.467 287 V N 1.271 121.276 119.914 0.151 0.000 2.555 287 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 287 V C -0.377 175.625 176.094 -0.153 0.000 1.038 287 V CA -0.625 61.679 62.300 0.007 0.000 0.887 287 V CB 1.801 33.596 31.823 -0.046 0.000 0.991 287 V HN 0.933 nan 8.190 nan 0.000 0.434 288 K N 2.755 123.009 120.400 -0.243 0.000 2.358 288 K HA 0.619 4.939 4.320 -0.000 0.000 0.260 288 K C -0.031 176.272 176.600 -0.495 0.000 0.956 288 K CA -0.435 55.630 56.287 -0.370 0.000 0.834 288 K CB 1.587 33.957 32.500 -0.217 0.000 1.102 288 K HN 0.904 nan 8.250 nan 0.000 0.431 289 G N 5.192 113.664 108.800 -0.547 0.000 2.327 289 G HA2 0.309 4.268 3.960 -0.000 0.000 0.302 289 G HA3 0.309 4.268 3.960 -0.000 0.000 0.302 289 G C -0.165 174.640 174.900 -0.158 0.000 1.113 289 G CA -0.673 44.202 45.100 -0.375 0.000 0.921 289 G HN 0.565 nan 8.290 nan 0.000 0.425 290 L N 3.307 124.471 121.223 -0.097 0.000 2.385 290 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 290 L C 1.244 178.121 176.870 0.012 0.000 1.106 290 L CA -0.493 54.314 54.840 -0.054 0.000 0.856 290 L CB 0.493 42.517 42.059 -0.058 0.000 1.186 290 L HN 0.529 nan 8.230 nan 0.000 0.453 291 G N 2.346 111.163 108.800 0.029 0.000 2.502 291 G HA2 0.273 4.233 3.960 -0.000 0.000 0.305 291 G HA3 0.273 4.233 3.960 -0.000 0.000 0.305 291 G C 0.599 175.509 174.900 0.017 0.000 1.190 291 G CA -0.604 44.525 45.100 0.049 0.000 0.933 291 G HN 0.693 nan 8.290 nan 0.000 0.503 292 K N -0.669 119.722 120.400 -0.016 0.000 2.148 292 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 292 K C 0.768 177.351 176.600 -0.029 0.000 1.050 292 K CA 1.013 57.285 56.287 -0.025 0.000 0.942 292 K CB -0.190 32.284 32.500 -0.043 0.000 0.724 292 K HN 0.490 nan 8.250 nan 0.000 0.446 293 T N -0.024 114.493 114.554 -0.062 0.000 2.945 293 T HA 0.385 4.735 4.350 -0.000 0.000 0.286 293 T C -0.211 174.539 174.700 0.083 0.000 1.025 293 T CA -0.701 61.390 62.100 -0.015 0.000 1.039 293 T CB 2.187 71.005 68.868 -0.083 0.000 1.068 293 T HN -0.035 nan 8.240 nan 0.000 0.497 294 T N 1.335 115.959 114.554 0.116 0.000 2.886 294 T HA 0.490 4.840 4.350 -0.000 0.000 0.330 294 T C -3.099 171.693 174.700 0.153 0.000 1.488 294 T CA -1.314 60.882 62.100 0.159 0.000 1.054 294 T CB 1.470 70.415 68.868 0.128 0.000 1.348 294 T HN 0.300 nan 8.240 nan 0.000 0.489 295 P HA 0.226 nan 4.420 nan 0.000 0.271 295 P C -0.807 176.560 177.300 0.111 0.000 1.218 295 P CA -0.267 62.927 63.100 0.158 0.000 0.780 295 P CB 0.330 32.147 31.700 0.193 0.000 0.901 296 D N 3.848 124.300 120.400 0.088 0.000 2.451 296 D HA -0.031 4.609 4.640 -0.000 0.000 0.254 296 D C -1.210 175.123 176.300 0.056 0.000 1.204 296 D CA -1.399 52.639 54.000 0.063 0.000 0.896 296 D CB 0.297 41.127 40.800 0.050 0.000 1.136 296 D HN 0.188 nan 8.370 nan 0.000 0.499 297 P HA -0.141 nan 4.420 nan 0.000 0.222 297 P C 1.217 178.533 177.300 0.027 0.000 1.147 297 P CA 0.837 63.962 63.100 0.043 0.000 0.790 297 P CB -0.008 31.718 31.700 0.045 0.000 0.780 298 S N -0.299 115.416 115.700 0.025 0.000 2.474 298 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 298 S C 1.681 176.287 174.600 0.011 0.000 0.997 298 S CA 0.809 59.019 58.200 0.017 0.000 0.949 298 S CB -0.944 62.267 63.200 0.017 0.000 0.766 298 S HN 0.122 nan 8.310 nan 0.000 0.517 299 A N 1.018 123.846 122.820 0.013 0.000 2.708 299 A HA 0.437 4.757 4.320 -0.000 0.000 0.293 299 A C 0.076 177.651 177.584 -0.015 0.000 1.303 299 A CA -0.820 51.219 52.037 0.003 0.000 0.949 299 A CB -0.573 18.435 19.000 0.014 0.000 1.121 299 A HN 0.584 nan 8.150 nan 0.000 0.542 300 N N -0.499 118.189 118.700 -0.019 0.000 2.503 300 N HA 0.551 5.291 4.740 -0.000 0.000 0.267 300 N C -1.107 174.370 175.510 -0.056 0.000 1.214 300 N CA 0.073 53.095 53.050 -0.046 0.000 0.959 300 N CB 0.958 39.426 38.487 -0.032 0.000 1.142 300 N HN 0.186 nan 8.380 nan 0.000 0.455 301 I N 0.870 121.388 120.570 -0.086 0.000 2.560 301 I HA 0.075 4.245 4.170 -0.000 0.000 0.283 301 I C -0.743 175.322 176.117 -0.087 0.000 1.115 301 I CA -0.367 60.887 61.300 -0.077 0.000 1.066 301 I CB 1.523 39.474 38.000 -0.081 0.000 1.221 301 I HN 0.452 nan 8.210 nan 0.000 0.450 302 S N 6.655 122.318 115.700 -0.062 0.000 2.489 302 S HA 0.728 5.197 4.470 -0.000 0.000 0.277 302 S C -0.378 174.196 174.600 -0.045 0.000 1.230 302 S CA -0.705 57.461 58.200 -0.057 0.000 1.053 302 S CB 0.718 63.895 63.200 -0.039 0.000 0.955 302 S HN 0.448 nan 8.310 nan 0.000 0.488 303 L N 2.840 124.036 121.223 -0.046 0.000 2.296 303 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 303 L C 0.683 177.545 176.870 -0.013 0.000 1.023 303 L CA -0.335 54.488 54.840 -0.028 0.000 0.812 303 L CB 1.072 43.115 42.059 -0.027 0.000 1.223 303 L HN 0.932 nan 8.230 nan 0.000 0.421 304 D N 2.613 123.010 120.400 -0.005 0.000 3.028 304 D HA -0.239 4.401 4.640 -0.000 0.000 0.211 304 D C 0.921 177.223 176.300 0.004 0.000 1.136 304 D CA 1.845 55.846 54.000 0.003 0.000 0.987 304 D CB -0.632 40.174 40.800 0.010 0.000 1.128 304 D HN 1.050 nan 8.370 nan 0.000 0.406 305 G N -2.524 106.274 108.800 -0.004 0.000 2.316 305 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.203 305 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.203 305 G C 0.206 175.097 174.900 -0.014 0.000 0.999 305 G CA 0.119 45.218 45.100 -0.003 0.000 0.649 305 G HN 0.945 nan 8.290 nan 0.000 0.489 306 V N 2.093 121.995 119.914 -0.020 0.000 2.479 306 V HA 0.394 4.513 4.120 -0.000 0.000 0.281 306 V C 0.528 176.579 176.094 -0.072 0.000 1.031 306 V CA 0.252 62.526 62.300 -0.042 0.000 1.038 306 V CB 1.188 32.988 31.823 -0.038 0.000 0.981 306 V HN 0.425 nan 8.190 nan 0.000 0.478 307 D N 4.356 124.701 120.400 -0.092 0.000 2.351 307 D HA 0.382 5.022 4.640 -0.000 0.000 0.251 307 D C -0.498 175.701 176.300 -0.169 0.000 1.137 307 D CA -0.071 53.861 54.000 -0.113 0.000 0.879 307 D CB 1.165 41.902 40.800 -0.104 0.000 1.181 307 D HN 0.348 nan 8.370 nan 0.000 0.448 308 V N 6.084 125.877 119.914 -0.202 0.000 2.305 308 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 308 V C -2.164 173.710 176.094 -0.368 0.000 1.020 308 V CA -1.415 60.674 62.300 -0.352 0.000 0.811 308 V CB 1.320 32.931 31.823 -0.353 0.000 1.031 308 V HN 0.563 nan 8.190 nan 0.000 0.439 309 P HA 0.221 nan 4.420 nan 0.000 0.225 309 P C 0.269 177.475 177.300 -0.156 0.000 1.830 309 P CA -0.300 62.702 63.100 -0.163 0.000 1.051 309 P CB 0.653 32.349 31.700 -0.007 0.000 1.929 310 L N -0.574 120.505 121.223 -0.240 0.000 2.612 310 L HA 0.378 4.718 4.340 -0.000 0.000 0.230 310 L C 1.179 178.121 176.870 0.121 0.000 1.140 310 L CA -0.305 54.525 54.840 -0.017 0.000 0.896 310 L CB -1.344 40.660 42.059 -0.091 0.000 1.065 310 L HN 0.020 nan 8.230 nan 0.000 0.447 311 G N -0.108 108.742 108.800 0.082 0.000 2.562 311 G HA2 0.173 4.133 3.960 -0.000 0.000 0.233 311 G HA3 0.173 4.133 3.960 -0.000 0.000 0.233 311 G C -0.049 174.923 174.900 0.119 0.000 1.266 311 G CA -0.081 45.070 45.100 0.085 0.000 0.852 311 G HN 0.157 nan 8.290 nan 0.000 0.581 312 T N 0.343 114.951 114.554 0.090 0.000 2.919 312 T HA 0.425 4.775 4.350 -0.000 0.000 0.302 312 T C 1.199 175.954 174.700 0.090 0.000 1.031 312 T CA 0.447 62.599 62.100 0.086 0.000 1.127 312 T CB 0.140 69.042 68.868 0.057 0.000 0.952 312 T HN 0.806 nan 8.240 nan 0.000 0.540 313 G N 4.392 113.252 108.800 0.099 0.000 2.272 313 G HA2 0.444 4.404 3.960 -0.000 0.000 0.247 313 G HA3 0.444 4.404 3.960 -0.000 0.000 0.247 313 G C -0.066 174.880 174.900 0.076 0.000 1.272 313 G CA -0.210 44.955 45.100 0.107 0.000 0.921 313 G HN 0.922 nan 8.290 nan 0.000 0.495 314 I N -0.241 120.373 120.570 0.073 0.000 3.002 314 I HA 0.707 4.877 4.170 -0.000 0.000 0.310 314 I C 0.250 176.392 176.117 0.042 0.000 1.087 314 I CA -1.241 60.089 61.300 0.050 0.000 1.017 314 I CB 2.186 40.213 38.000 0.045 0.000 1.226 314 I HN 0.424 nan 8.210 nan 0.000 0.443 315 S N 2.422 118.138 115.700 0.027 0.000 2.537 315 S HA 0.257 4.727 4.470 -0.000 0.000 0.286 315 S C 0.304 174.919 174.600 0.025 0.000 1.299 315 S CA 0.079 58.289 58.200 0.018 0.000 1.067 315 S CB 0.042 63.249 63.200 0.012 0.000 0.864 315 S HN 0.959 nan 8.310 nan 0.000 0.494 316 S N 3.914 119.628 115.700 0.023 0.000 2.671 316 S HA 0.534 5.004 4.470 -0.000 0.000 0.272 316 S C 1.638 176.251 174.600 0.022 0.000 1.174 316 S CA -0.257 57.961 58.200 0.030 0.000 1.004 316 S CB 0.115 63.335 63.200 0.034 0.000 1.077 316 S HN 0.994 nan 8.310 nan 0.000 0.553 317 G N -0.162 108.651 108.800 0.022 0.000 2.446 317 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 317 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 317 G C 0.536 175.443 174.900 0.012 0.000 1.168 317 G CA 1.271 46.381 45.100 0.017 0.000 0.771 317 G HN 1.553 nan 8.290 nan 0.000 0.551 318 V N -1.498 118.421 119.914 0.008 0.000 2.588 318 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 318 V C -0.101 175.998 176.094 0.009 0.000 1.042 318 V CA -0.474 61.830 62.300 0.006 0.000 0.877 318 V CB 1.723 33.545 31.823 -0.003 0.000 0.996 318 V HN 0.353 nan 8.190 nan 0.000 0.425 319 N N 1.320 120.028 118.700 0.014 0.000 2.184 319 N HA 0.038 4.778 4.740 -0.000 0.000 0.206 319 N C 0.642 176.174 175.510 0.037 0.000 1.151 319 N CA 0.251 53.312 53.050 0.018 0.000 0.878 319 N CB 0.200 38.693 38.487 0.010 0.000 1.014 319 N HN 0.776 nan 8.380 nan 0.000 0.512 320 D N -0.607 119.818 120.400 0.042 0.000 2.346 320 D HA -0.064 4.576 4.640 -0.000 0.000 0.248 320 D C 0.068 176.451 176.300 0.139 0.000 1.173 320 D CA 0.187 54.233 54.000 0.077 0.000 0.878 320 D CB -0.171 40.665 40.800 0.060 0.000 0.919 320 D HN 0.240 nan 8.370 nan 0.000 0.513 321 T N -0.962 113.657 114.554 0.108 0.000 2.897 321 T HA 0.265 4.615 4.350 -0.000 0.000 0.278 321 T C 0.991 175.817 174.700 0.211 0.000 0.981 321 T CA -0.559 61.625 62.100 0.140 0.000 0.973 321 T CB 1.639 70.539 68.868 0.054 0.000 1.092 321 T HN -0.091 nan 8.240 nan 0.000 0.543 322 S N 0.832 116.693 115.700 0.269 0.000 2.535 322 S HA 0.335 4.804 4.470 -0.000 0.000 0.214 322 S C 0.306 174.985 174.600 0.132 0.000 0.980 322 S CA -0.252 58.056 58.200 0.179 0.000 0.907 322 S CB -0.159 63.150 63.200 0.183 0.000 0.790 322 S HN 0.478 nan 8.310 nan 0.000 0.510 323 L N 1.124 122.432 121.223 0.143 0.000 2.334 323 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 323 L C 0.761 177.673 176.870 0.071 0.000 1.020 323 L CA -0.519 54.403 54.840 0.136 0.000 0.812 323 L CB 1.283 43.456 42.059 0.190 0.000 1.264 323 L HN 0.049 nan 8.230 nan 0.000 0.439 324 L N 1.799 123.047 121.223 0.042 0.000 2.354 324 L HA 0.232 4.572 4.340 -0.000 0.000 0.212 324 L C -0.409 176.254 176.870 -0.345 0.000 1.091 324 L CA 1.196 55.936 54.840 -0.168 0.000 0.828 324 L CB 0.010 41.931 42.059 -0.231 0.000 0.973 324 L HN 0.392 nan 8.230 nan 0.000 0.461 325 Y N -1.529 118.820 120.300 0.082 0.000 2.634 325 Y HA 0.427 4.977 4.550 -0.000 0.000 0.340 325 Y C 0.235 176.185 175.900 0.084 0.000 1.058 325 Y CA -1.587 56.560 58.100 0.078 0.000 1.081 325 Y CB 0.471 38.974 38.460 0.072 0.000 1.295 325 Y HN -0.231 nan 8.280 nan 0.000 0.487 326 N N 1.607 120.461 118.700 0.256 0.000 2.479 326 N HA 0.150 4.890 4.740 -0.000 0.000 0.257 326 N C -0.978 174.566 175.510 0.056 0.000 1.232 326 N CA 0.065 53.157 53.050 0.069 0.000 0.920 326 N CB 0.521 39.045 38.487 0.061 0.000 1.105 326 N HN 0.627 nan 8.380 nan 0.000 0.444 327 E N 1.029 121.139 120.200 -0.150 0.000 2.256 327 E HA 0.296 4.646 4.350 -0.000 0.000 0.268 327 E C -1.212 175.184 176.600 -0.340 0.000 0.877 327 E CA -0.521 55.868 56.400 -0.018 0.000 0.757 327 E CB 1.349 31.182 29.700 0.221 0.000 1.183 327 E HN 0.418 nan 8.360 nan 0.000 0.418 328 Y N 2.124 122.494 120.300 0.118 0.000 2.341 328 Y HA 0.467 5.017 4.550 -0.000 0.000 0.338 328 Y C -0.331 175.559 175.900 -0.017 0.000 0.965 328 Y CA -0.831 57.293 58.100 0.041 0.000 1.108 328 Y CB 1.003 39.515 38.460 0.087 0.000 1.180 328 Y HN 0.327 nan 8.280 nan 0.000 0.458 329 I N 4.247 124.768 120.570 -0.082 0.000 2.465 329 I HA 0.598 4.768 4.170 -0.000 0.000 0.291 329 I C -0.649 175.229 176.117 -0.398 0.000 1.014 329 I CA -0.992 60.079 61.300 -0.382 0.000 1.093 329 I CB 1.833 39.390 38.000 -0.739 0.000 1.267 329 I HN 0.354 nan 8.210 nan 0.000 0.431 330 V N 2.401 122.057 119.914 -0.430 0.000 2.715 330 V HA 0.506 4.626 4.120 -0.000 0.000 0.310 330 V C -0.717 175.021 176.094 -0.593 0.000 1.054 330 V CA -0.434 61.652 62.300 -0.358 0.000 0.928 330 V CB 1.530 33.294 31.823 -0.098 0.000 1.007 330 V HN 0.679 nan 8.190 nan 0.000 0.437 331 Y N 0.493 120.791 120.300 -0.004 0.000 2.584 331 Y HA 0.490 5.040 4.550 -0.000 0.000 0.254 331 Y C 0.619 176.510 175.900 -0.015 0.000 1.177 331 Y CA -0.502 57.593 58.100 -0.007 0.000 1.216 331 Y CB 0.602 39.060 38.460 -0.003 0.000 1.172 331 Y HN 0.736 nan 8.280 nan 0.000 0.529 332 D N 1.046 121.464 120.400 0.030 0.000 2.629 332 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 332 D C 1.082 177.318 176.300 -0.107 0.000 1.126 332 D CA -0.313 53.666 54.000 -0.035 0.000 0.852 332 D CB 1.754 42.495 40.800 -0.098 0.000 1.335 332 D HN 0.315 nan 8.370 nan 0.000 0.518 333 I N 1.326 121.861 120.570 -0.059 0.000 2.361 333 I HA -0.078 4.091 4.170 -0.000 0.000 0.251 333 I C 1.667 177.738 176.117 -0.077 0.000 1.133 333 I CA 1.050 62.321 61.300 -0.048 0.000 1.413 333 I CB -0.096 37.897 38.000 -0.011 0.000 1.073 333 I HN 0.250 nan 8.210 nan 0.000 0.424 334 A N 0.338 123.077 122.820 -0.135 0.000 2.235 334 A HA 0.004 4.324 4.320 -0.000 0.000 0.208 334 A C 2.114 179.492 177.584 -0.344 0.000 1.172 334 A CA 0.565 52.535 52.037 -0.112 0.000 0.786 334 A CB -0.612 18.457 19.000 0.115 0.000 0.804 334 A HN 0.653 nan 8.150 nan 0.000 0.479 335 Q N -0.637 118.882 119.800 -0.468 0.000 2.425 335 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 335 Q C -0.489 175.508 176.000 -0.005 0.000 0.933 335 Q CA 0.189 55.752 55.803 -0.400 0.000 0.939 335 Q CB 0.411 28.894 28.738 -0.426 0.000 1.044 335 Q HN 0.473 nan 8.270 nan 0.000 0.513 336 V N 0.987 120.909 119.914 0.012 0.000 2.513 336 V HA 0.279 4.399 4.120 -0.000 0.000 0.299 336 V C -0.507 175.505 176.094 -0.136 0.000 1.035 336 V CA -0.853 61.422 62.300 -0.041 0.000 0.889 336 V CB 1.724 33.577 31.823 0.051 0.000 0.988 336 V HN 0.135 nan 8.190 nan 0.000 0.440 337 N N 3.649 122.119 118.700 -0.383 0.000 2.648 337 N HA 0.418 5.158 4.740 -0.000 0.000 0.261 337 N C -0.900 174.421 175.510 -0.315 0.000 1.138 337 N CA -0.622 52.128 53.050 -0.501 0.000 0.804 337 N CB 0.748 38.536 38.487 -1.165 0.000 1.237 337 N HN 0.663 nan 8.380 nan 0.000 0.532 338 L N 3.463 124.589 121.223 -0.161 0.000 2.584 338 L HA 0.023 4.362 4.340 -0.000 0.000 0.272 338 L C 1.269 178.045 176.870 -0.156 0.000 1.195 338 L CA 0.256 55.045 54.840 -0.085 0.000 0.920 338 L CB 0.472 42.523 42.059 -0.014 0.000 1.173 338 L HN 0.526 nan 8.230 nan 0.000 0.489 339 K N 3.018 123.305 120.400 -0.189 0.000 2.387 339 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 339 K C -0.385 175.837 176.600 -0.629 0.000 1.127 339 K CA 0.583 56.603 56.287 -0.445 0.000 0.950 339 K CB 0.641 32.830 32.500 -0.518 0.000 1.017 339 K HN 0.325 nan 8.250 nan 0.000 0.519 340 Y N -0.044 120.280 120.300 0.041 0.000 2.553 340 Y HA 0.530 5.080 4.550 -0.000 0.000 0.347 340 Y C -0.784 175.207 175.900 0.151 0.000 1.019 340 Y CA -1.057 57.095 58.100 0.087 0.000 1.032 340 Y CB 2.093 40.582 38.460 0.047 0.000 1.284 340 Y HN -0.190 nan 8.280 nan 0.000 0.466 341 L N 3.214 124.666 121.223 0.382 0.000 2.381 341 L HA 0.700 5.040 4.340 -0.000 0.000 0.274 341 L C -2.035 175.065 176.870 0.384 0.000 0.988 341 L CA -0.775 54.265 54.840 0.333 0.000 0.824 341 L CB 1.050 43.252 42.059 0.239 0.000 1.263 341 L HN 0.547 nan 8.230 nan 0.000 0.410 342 L N 4.704 126.103 121.223 0.293 0.000 2.329 342 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 342 L C -0.399 176.575 176.870 0.174 0.000 1.014 342 L CA -0.220 54.759 54.840 0.232 0.000 0.814 342 L CB 1.728 43.924 42.059 0.230 0.000 1.257 342 L HN 0.482 nan 8.230 nan 0.000 0.424 343 K N 3.551 124.051 120.400 0.166 0.000 2.265 343 K HA 0.791 5.111 4.320 -0.000 0.000 0.267 343 K C -1.589 175.048 176.600 0.062 0.000 0.994 343 K CA -0.344 56.020 56.287 0.128 0.000 0.860 343 K CB 0.673 33.298 32.500 0.208 0.000 1.099 343 K HN 0.512 nan 8.250 nan 0.000 0.448 344 L N 3.082 124.342 121.223 0.061 0.000 2.370 344 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 344 L C -0.597 176.317 176.870 0.073 0.000 1.002 344 L CA -0.895 53.944 54.840 -0.002 0.000 0.818 344 L CB 1.943 43.924 42.059 -0.130 0.000 1.325 344 L HN 0.543 nan 8.230 nan 0.000 0.418 345 K N 1.481 121.879 120.400 -0.003 0.000 2.206 345 K HA 0.568 4.887 4.320 -0.000 0.000 0.264 345 K C -1.622 174.967 176.600 -0.017 0.000 0.967 345 K CA -0.536 55.795 56.287 0.073 0.000 0.844 345 K CB 0.980 33.498 32.500 0.030 0.000 1.099 345 K HN 0.329 nan 8.250 nan 0.000 0.441 346 F N 2.709 122.528 119.950 -0.219 0.000 2.404 346 F HA 0.301 4.828 4.527 -0.000 0.000 0.354 346 F C 0.157 175.715 175.800 -0.404 0.000 1.122 346 F CA -0.911 56.831 58.000 -0.430 0.000 1.080 346 F CB 1.119 39.630 39.000 -0.816 0.000 1.131 346 F HN 0.384 nan 8.300 nan 0.000 0.471 347 N N 4.342 122.948 118.700 -0.157 0.000 2.527 347 N HA 0.228 4.967 4.740 -0.000 0.000 0.236 347 N C -0.885 174.590 175.510 -0.058 0.000 0.999 347 N CA -0.370 52.648 53.050 -0.053 0.000 0.935 347 N CB 0.284 38.770 38.487 -0.003 0.000 1.132 347 N HN 0.281 nan 8.380 nan 0.000 0.511 348 F N 1.523 121.572 119.950 0.164 0.000 2.495 348 F HA 0.108 4.635 4.527 -0.000 0.000 0.365 348 F C 1.962 177.836 175.800 0.122 0.000 1.090 348 F CA -0.236 57.867 58.000 0.171 0.000 1.235 348 F CB 1.153 40.220 39.000 0.113 0.000 1.119 348 F HN 0.302 nan 8.300 nan 0.000 0.562 349 K N 2.373 122.948 120.400 0.292 0.000 2.296 349 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 349 K C 0.466 177.158 176.600 0.153 0.000 1.048 349 K CA 1.189 57.579 56.287 0.171 0.000 0.966 349 K CB -0.429 32.144 32.500 0.121 0.000 0.754 349 K HN 1.013 nan 8.250 nan 0.000 0.466 350 T N 0.000 114.669 114.554 0.192 0.000 3.816 350 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 350 T CA 0.000 62.169 62.100 0.115 0.000 1.349 350 T CB 0.000 68.921 68.868 0.089 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658