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 3l3l_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 0.000 176.586 176.600 -0.023 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 1 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 2 S N 1.297 116.980 115.700 -0.028 0.000 2.571 2 S HA -0.058 4.412 4.470 -0.000 0.000 0.298 2 S C 0.777 175.348 174.600 -0.048 0.000 1.280 2 S CA 0.567 58.740 58.200 -0.045 0.000 1.052 2 S CB 0.387 63.555 63.200 -0.053 0.000 0.799 2 S HN 0.431 nan 8.310 nan 0.000 0.501 3 K N 2.984 123.346 120.400 -0.064 0.000 2.367 3 K HA 0.380 4.700 4.320 -0.000 0.000 0.194 3 K C 0.268 176.824 176.600 -0.073 0.000 1.027 3 K CA 0.153 56.406 56.287 -0.056 0.000 1.075 3 K CB -0.121 32.348 32.500 -0.051 0.000 0.845 3 K HN 0.584 nan 8.250 nan 0.000 0.529 4 L N 1.425 122.581 121.223 -0.110 0.000 2.474 4 L HA 0.163 4.503 4.340 -0.000 0.000 0.259 4 L C -1.923 174.914 176.870 -0.056 0.000 1.232 4 L CA -1.823 52.940 54.840 -0.128 0.000 0.821 4 L CB -0.022 41.910 42.059 -0.212 0.000 1.108 4 L HN -0.081 nan 8.230 nan 0.000 0.495 5 P HA 0.161 nan 4.420 nan 0.000 0.282 5 P C -0.072 177.250 177.300 0.036 0.000 1.249 5 P CA -0.580 62.531 63.100 0.019 0.000 0.806 5 P CB 0.877 32.609 31.700 0.055 0.000 0.984 6 K N 2.673 123.096 120.400 0.038 0.000 2.059 6 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 6 K C -0.898 175.751 176.600 0.081 0.000 1.050 6 K CA 2.349 58.663 56.287 0.045 0.000 0.927 6 K CB -1.588 30.934 32.500 0.036 0.000 0.714 6 K HN 0.448 nan 8.250 nan 0.000 0.447 7 P HA -0.126 nan 4.420 nan 0.000 0.216 7 P C 1.506 178.988 177.300 0.302 0.000 1.150 7 P CA 0.962 64.197 63.100 0.225 0.000 0.837 7 P CB 0.108 31.946 31.700 0.230 0.000 0.786 8 V N -0.336 119.712 119.914 0.223 0.000 2.283 8 V HA -0.250 3.870 4.120 -0.000 0.000 0.243 8 V C 2.532 178.634 176.094 0.014 0.000 1.039 8 V CA 1.768 64.102 62.300 0.057 0.000 1.016 8 V CB -1.272 30.575 31.823 0.040 0.000 0.650 8 V HN 0.134 nan 8.190 nan 0.000 0.449 9 Q N -0.270 119.547 119.800 0.027 0.000 2.077 9 Q HA -0.267 4.072 4.340 -0.000 0.000 0.206 9 Q C 2.004 178.031 176.000 0.046 0.000 0.989 9 Q CA 1.902 57.721 55.803 0.027 0.000 0.853 9 Q CB -0.326 28.421 28.738 0.014 0.000 0.907 9 Q HN 0.593 nan 8.270 nan 0.000 0.418 10 D N 0.399 120.833 120.400 0.056 0.000 2.263 10 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 10 D C 1.735 178.067 176.300 0.054 0.000 0.971 10 D CA 0.568 54.605 54.000 0.061 0.000 0.867 10 D CB -0.000 40.844 40.800 0.074 0.000 0.929 10 D HN 0.128 nan 8.370 nan 0.000 0.492 11 L N 0.306 121.545 121.223 0.026 0.000 2.131 11 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 11 L C 1.843 178.711 176.870 -0.003 0.000 1.087 11 L CA 1.017 55.829 54.840 -0.048 0.000 0.767 11 L CB -0.166 41.723 42.059 -0.284 0.000 0.917 11 L HN -0.130 nan 8.230 nan 0.000 0.441 12 I N 0.119 120.726 120.570 0.061 0.000 2.179 12 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 12 I C 2.397 178.646 176.117 0.219 0.000 1.088 12 I CA 1.343 62.754 61.300 0.184 0.000 1.357 12 I CB -1.369 36.745 38.000 0.191 0.000 1.051 12 I HN 0.345 nan 8.210 nan 0.000 0.409 13 K N 0.089 120.568 120.400 0.132 0.000 2.097 13 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 13 K C 2.123 178.790 176.600 0.111 0.000 1.049 13 K CA 1.386 57.746 56.287 0.121 0.000 0.933 13 K CB -0.279 32.266 32.500 0.074 0.000 0.717 13 K HN 0.302 nan 8.250 nan 0.000 0.442 14 M N 1.738 121.379 119.600 0.069 0.000 2.067 14 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 14 M C 2.128 178.437 176.300 0.015 0.000 1.069 14 M CA 1.672 56.992 55.300 0.033 0.000 1.117 14 M CB -0.141 32.460 32.600 0.002 0.000 1.334 14 M HN 0.179 nan 8.290 nan 0.000 0.407 15 I N -2.908 117.649 120.570 -0.021 0.000 3.176 15 I HA -0.084 4.086 4.170 -0.000 0.000 0.275 15 I C 0.404 176.360 176.117 -0.268 0.000 1.298 15 I CA 0.920 62.139 61.300 -0.135 0.000 1.445 15 I CB -0.536 37.350 38.000 -0.190 0.000 1.075 15 I HN 0.176 nan 8.210 nan 0.000 0.482 16 F N 1.366 121.340 119.950 0.041 0.000 2.698 16 F HA 0.338 4.865 4.527 -0.000 0.000 0.304 16 F C 0.272 176.097 175.800 0.043 0.000 1.108 16 F CA -0.951 57.073 58.000 0.039 0.000 1.263 16 F CB -0.045 38.968 39.000 0.022 0.000 1.013 16 F HN -0.006 nan 8.300 nan 0.000 0.532 17 D N 0.211 120.708 120.400 0.162 0.000 2.346 17 D HA 0.115 4.755 4.640 -0.000 0.000 0.260 17 D C 1.302 177.674 176.300 0.121 0.000 1.252 17 D CA 0.274 54.346 54.000 0.120 0.000 0.895 17 D CB 1.254 42.098 40.800 0.073 0.000 1.097 17 D HN -0.047 nan 8.370 nan 0.000 0.489 18 V N 4.153 124.149 119.914 0.137 0.000 2.295 18 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 18 V C 2.357 178.502 176.094 0.085 0.000 1.049 18 V CA 1.290 63.682 62.300 0.153 0.000 1.024 18 V CB -0.458 31.474 31.823 0.182 0.000 0.648 18 V HN 0.641 nan 8.190 nan 0.000 0.447 19 E N 0.509 120.745 120.200 0.059 0.000 2.086 19 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 19 E C 2.490 179.097 176.600 0.012 0.000 1.012 19 E CA 1.913 58.329 56.400 0.026 0.000 0.812 19 E CB -0.330 29.382 29.700 0.021 0.000 0.743 19 E HN 0.599 nan 8.360 nan 0.000 0.453 20 S N 0.371 116.084 115.700 0.021 0.000 2.383 20 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 20 S C 2.010 176.610 174.600 -0.000 0.000 1.030 20 S CA 1.409 59.612 58.200 0.005 0.000 1.002 20 S CB -0.187 63.023 63.200 0.017 0.000 0.829 20 S HN 0.279 nan 8.310 nan 0.000 0.467 21 M N 1.014 120.628 119.600 0.024 0.000 2.099 21 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 21 M C 2.048 178.336 176.300 -0.019 0.000 1.067 21 M CA 1.432 56.743 55.300 0.018 0.000 1.124 21 M CB -0.499 32.134 32.600 0.055 0.000 1.353 21 M HN 0.121 nan 8.290 nan 0.000 0.410 22 K N 0.163 120.547 120.400 -0.026 0.000 2.211 22 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 22 K C 2.059 178.623 176.600 -0.060 0.000 1.050 22 K CA 0.879 57.137 56.287 -0.049 0.000 0.945 22 K CB -0.128 32.348 32.500 -0.041 0.000 0.732 22 K HN 0.255 nan 8.250 nan 0.000 0.451 23 K N 0.958 121.324 120.400 -0.058 0.000 2.031 23 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 23 K C 2.197 178.717 176.600 -0.134 0.000 1.049 23 K CA 1.116 57.354 56.287 -0.082 0.000 0.939 23 K CB -0.087 32.372 32.500 -0.068 0.000 0.717 23 K HN 0.117 nan 8.250 nan 0.000 0.438 24 A N 0.994 123.730 122.820 -0.140 0.000 1.978 24 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 24 A C 2.060 179.472 177.584 -0.287 0.000 1.170 24 A CA 1.471 53.355 52.037 -0.254 0.000 0.636 24 A CB -0.344 18.568 19.000 -0.148 0.000 0.810 24 A HN 0.303 nan 8.150 nan 0.000 0.448 25 M N -1.359 118.187 119.600 -0.091 0.000 2.115 25 M HA -0.084 4.395 4.480 -0.000 0.000 0.261 25 M C 2.138 178.409 176.300 -0.048 0.000 1.079 25 M CA 1.327 56.631 55.300 0.006 0.000 1.143 25 M CB -0.313 32.274 32.600 -0.022 0.000 1.332 25 M HN 0.212 nan 8.290 nan 0.000 0.421 26 V N 0.641 120.502 119.914 -0.088 0.000 2.380 26 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 26 V C 2.002 178.037 176.094 -0.098 0.000 1.063 26 V CA 1.959 64.203 62.300 -0.093 0.000 1.055 26 V CB -0.712 31.060 31.823 -0.085 0.000 0.657 26 V HN 0.495 nan 8.190 nan 0.000 0.455 27 E N -1.282 118.825 120.200 -0.155 0.000 2.265 27 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 27 E C 1.728 178.241 176.600 -0.145 0.000 0.996 27 E CA 1.044 57.329 56.400 -0.191 0.000 0.832 27 E CB -0.043 29.472 29.700 -0.309 0.000 0.756 27 E HN 0.703 nan 8.360 nan 0.000 0.491 28 Y N 0.031 120.286 120.300 -0.076 0.000 2.490 28 Y HA 0.053 4.603 4.550 -0.000 0.000 0.281 28 Y C 0.719 176.560 175.900 -0.098 0.000 1.174 28 Y CA 0.489 58.552 58.100 -0.062 0.000 1.295 28 Y CB 0.279 38.690 38.460 -0.081 0.000 1.062 28 Y HN -0.004 nan 8.280 nan 0.000 0.522 29 E N -0.877 119.328 120.200 0.007 0.000 3.763 29 E HA -0.232 4.118 4.350 -0.000 0.000 0.319 29 E C -0.432 175.987 176.600 -0.301 0.000 0.804 29 E CA 0.281 56.633 56.400 -0.079 0.000 1.196 29 E CB -1.626 28.122 29.700 0.081 0.000 1.607 29 E HN 0.367 nan 8.360 nan 0.000 0.431 30 I N 1.430 121.807 120.570 -0.322 0.000 2.533 30 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 30 I C 0.681 176.653 176.117 -0.241 0.000 1.109 30 I CA -0.029 61.033 61.300 -0.397 0.000 1.412 30 I CB 0.422 38.260 38.000 -0.270 0.000 1.396 30 I HN 0.060 nan 8.210 nan 0.000 0.543 31 D N 7.088 127.351 120.400 -0.228 0.000 2.342 31 D HA 0.063 4.703 4.640 -0.000 0.000 0.260 31 D C 0.887 177.114 176.300 -0.123 0.000 1.278 31 D CA 0.200 54.105 54.000 -0.158 0.000 0.910 31 D CB 0.913 41.626 40.800 -0.144 0.000 1.079 31 D HN 0.445 nan 8.370 nan 0.000 0.496 32 L N 3.006 124.166 121.223 -0.106 0.000 2.465 32 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 32 L C 2.207 179.031 176.870 -0.078 0.000 1.145 32 L CA 0.513 55.297 54.840 -0.093 0.000 0.834 32 L CB 0.012 42.021 42.059 -0.084 0.000 0.944 32 L HN 0.429 nan 8.230 nan 0.000 0.451 33 Q N -0.188 119.570 119.800 -0.071 0.000 2.163 33 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 33 Q C 1.922 177.889 176.000 -0.054 0.000 0.954 33 Q CA 0.950 56.719 55.803 -0.056 0.000 0.851 33 Q CB 0.254 28.962 28.738 -0.049 0.000 0.928 33 Q HN 0.482 nan 8.270 nan 0.000 0.459 34 K N -0.353 120.010 120.400 -0.061 0.000 2.211 34 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 34 K C 0.847 177.411 176.600 -0.060 0.000 1.052 34 K CA 0.414 56.669 56.287 -0.054 0.000 0.973 34 K CB 0.311 32.779 32.500 -0.054 0.000 0.766 34 K HN -0.036 nan 8.250 nan 0.000 0.466 35 M N 1.889 121.443 119.600 -0.077 0.000 2.389 35 M HA 0.244 4.724 4.480 -0.000 0.000 0.206 35 M C -2.740 173.501 176.300 -0.099 0.000 0.976 35 M CA -2.855 52.394 55.300 -0.085 0.000 0.648 35 M CB 1.102 33.645 32.600 -0.094 0.000 1.474 35 M HN -0.242 nan 8.290 nan 0.000 0.398 36 P HA 0.055 nan 4.420 nan 0.000 0.271 36 P C 0.927 178.124 177.300 -0.172 0.000 1.233 36 P CA -0.183 62.846 63.100 -0.119 0.000 0.789 36 P CB 1.027 32.670 31.700 -0.095 0.000 0.951 37 L N 1.332 122.400 121.223 -0.258 0.000 1.978 37 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 37 L C 2.828 179.425 176.870 -0.454 0.000 1.075 37 L CA 2.629 57.210 54.840 -0.431 0.000 0.767 37 L CB -1.526 40.083 42.059 -0.750 0.000 0.890 37 L HN 0.586 nan 8.230 nan 0.000 0.434 38 G N -0.762 107.780 108.800 -0.430 0.000 2.485 38 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.221 38 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.221 38 G C 1.623 176.492 174.900 -0.051 0.000 1.115 38 G CA 1.120 46.140 45.100 -0.133 0.000 0.751 38 G HN 0.273 nan 8.290 nan 0.000 0.567 39 K N -0.345 120.006 120.400 -0.082 0.000 2.288 39 K HA 0.157 4.477 4.320 -0.000 0.000 0.201 39 K C 1.032 177.603 176.600 -0.049 0.000 1.048 39 K CA -0.233 56.023 56.287 -0.051 0.000 0.956 39 K CB -0.303 32.163 32.500 -0.058 0.000 0.746 39 K HN 0.265 nan 8.250 nan 0.000 0.461 40 L N 1.275 122.457 121.223 -0.067 0.000 2.559 40 L HA -0.060 4.280 4.340 -0.000 0.000 0.282 40 L C 0.237 177.096 176.870 -0.018 0.000 1.232 40 L CA 0.176 54.984 54.840 -0.052 0.000 0.885 40 L CB 0.575 42.599 42.059 -0.059 0.000 1.131 40 L HN 0.132 nan 8.230 nan 0.000 0.498 41 S N 2.244 117.930 115.700 -0.023 0.000 2.549 41 S HA 0.365 4.835 4.470 -0.000 0.000 0.280 41 S C 0.464 175.062 174.600 -0.005 0.000 1.109 41 S CA -0.909 57.288 58.200 -0.005 0.000 0.905 41 S CB 1.894 65.089 63.200 -0.008 0.000 1.081 41 S HN 0.643 nan 8.310 nan 0.000 0.477 42 K N 1.404 121.812 120.400 0.014 0.000 2.025 42 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 42 K C 1.979 178.593 176.600 0.024 0.000 1.049 42 K CA 1.120 57.423 56.287 0.025 0.000 0.933 42 K CB -0.233 32.289 32.500 0.037 0.000 0.714 42 K HN 0.413 nan 8.250 nan 0.000 0.438 43 R N 1.434 121.945 120.500 0.019 0.000 2.096 43 R HA -0.182 4.157 4.340 -0.000 0.000 0.240 43 R C 2.324 178.627 176.300 0.004 0.000 1.139 43 R CA 1.698 57.809 56.100 0.018 0.000 0.952 43 R CB -0.606 29.701 30.300 0.012 0.000 0.854 43 R HN 0.382 nan 8.270 nan 0.000 0.436 44 Q N 0.296 120.086 119.800 -0.017 0.000 2.096 44 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 44 Q C 1.885 177.841 176.000 -0.074 0.000 0.982 44 Q CA 1.919 57.693 55.803 -0.047 0.000 0.850 44 Q CB -0.221 28.481 28.738 -0.061 0.000 0.901 44 Q HN 0.438 nan 8.270 nan 0.000 0.422 45 I N 0.599 121.126 120.570 -0.072 0.000 2.439 45 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 45 I C 2.675 178.739 176.117 -0.089 0.000 1.139 45 I CA 0.957 62.174 61.300 -0.137 0.000 1.438 45 I CB -0.196 37.728 38.000 -0.127 0.000 1.085 45 I HN 0.324 nan 8.210 nan 0.000 0.427 46 Q N 0.550 120.386 119.800 0.060 0.000 2.016 46 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 46 Q C 2.520 178.603 176.000 0.139 0.000 0.978 46 Q CA 1.838 57.750 55.803 0.182 0.000 0.833 46 Q CB -0.230 28.578 28.738 0.117 0.000 0.895 46 Q HN 0.578 nan 8.270 nan 0.000 0.427 47 A N 0.969 123.824 122.820 0.057 0.000 1.917 47 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 47 A C 2.247 179.862 177.584 0.051 0.000 1.182 47 A CA 1.901 53.963 52.037 0.042 0.000 0.633 47 A CB -0.877 18.126 19.000 0.005 0.000 0.819 47 A HN 0.467 nan 8.150 nan 0.000 0.448 48 A N -1.666 121.152 122.820 -0.003 0.000 1.902 48 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 48 A C 2.085 179.768 177.584 0.165 0.000 1.181 48 A CA 1.606 53.655 52.037 0.019 0.000 0.623 48 A CB -0.777 18.119 19.000 -0.173 0.000 0.818 48 A HN 0.549 nan 8.150 nan 0.000 0.443 49 Y N 0.801 121.165 120.300 0.106 0.000 2.128 49 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 49 Y C 3.089 179.025 175.900 0.059 0.000 1.154 49 Y CA 1.274 59.424 58.100 0.084 0.000 1.149 49 Y CB -0.749 37.741 38.460 0.051 0.000 0.976 49 Y HN 0.296 nan 8.280 nan 0.000 0.505 50 S N 0.050 115.885 115.700 0.225 0.000 2.370 50 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 50 S C 2.144 176.802 174.600 0.097 0.000 1.033 50 S CA 1.565 59.840 58.200 0.125 0.000 1.011 50 S CB -0.572 62.682 63.200 0.089 0.000 0.852 50 S HN 0.369 nan 8.310 nan 0.000 0.457 51 I N 1.257 121.895 120.570 0.113 0.000 2.179 51 I HA -0.198 3.971 4.170 -0.000 0.000 0.242 51 I C 2.076 178.226 176.117 0.054 0.000 1.088 51 I CA 1.137 62.493 61.300 0.093 0.000 1.357 51 I CB -0.443 37.646 38.000 0.147 0.000 1.051 51 I HN 0.237 nan 8.210 nan 0.000 0.409 52 L N 0.059 121.323 121.223 0.067 0.000 2.083 52 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 52 L C 2.667 179.537 176.870 0.001 0.000 1.083 52 L CA 1.267 56.089 54.840 -0.030 0.000 0.752 52 L CB -0.515 41.532 42.059 -0.020 0.000 0.899 52 L HN 0.208 nan 8.230 nan 0.000 0.433 53 S N -0.527 115.200 115.700 0.045 0.000 2.383 53 S HA -0.181 4.288 4.470 -0.000 0.000 0.227 53 S C 1.798 176.405 174.600 0.013 0.000 1.026 53 S CA 1.134 59.351 58.200 0.029 0.000 0.981 53 S CB -0.169 63.050 63.200 0.031 0.000 0.818 53 S HN 0.446 nan 8.310 nan 0.000 0.472 54 E N 0.669 120.877 120.200 0.014 0.000 2.106 54 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 54 E C 2.018 178.612 176.600 -0.009 0.000 0.984 54 E CA 0.910 57.314 56.400 0.006 0.000 0.806 54 E CB -0.150 29.557 29.700 0.011 0.000 0.750 54 E HN 0.253 nan 8.360 nan 0.000 0.458 55 V N 0.918 120.817 119.914 -0.025 0.000 2.358 55 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 55 V C 2.349 178.423 176.094 -0.033 0.000 1.047 55 V CA 1.716 63.989 62.300 -0.045 0.000 1.035 55 V CB -0.467 31.301 31.823 -0.093 0.000 0.658 55 V HN 0.202 nan 8.190 nan 0.000 0.452 56 Q N 0.700 120.486 119.800 -0.023 0.000 2.014 56 Q HA -0.259 4.081 4.340 -0.000 0.000 0.207 56 Q C 2.262 178.261 176.000 -0.002 0.000 0.993 56 Q CA 2.187 57.986 55.803 -0.008 0.000 0.850 56 Q CB -0.544 28.199 28.738 0.008 0.000 0.916 56 Q HN 0.733 nan 8.270 nan 0.000 0.417 57 Q N -0.549 119.252 119.800 0.002 0.000 2.112 57 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 57 Q C 2.056 178.055 176.000 -0.001 0.000 0.987 57 Q CA 1.590 57.395 55.803 0.004 0.000 0.858 57 Q CB -0.413 28.328 28.738 0.005 0.000 0.905 57 Q HN 0.486 nan 8.270 nan 0.000 0.420 58 A N 0.608 123.424 122.820 -0.007 0.000 1.877 58 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 58 A C 2.404 179.981 177.584 -0.011 0.000 1.186 58 A CA 1.423 53.455 52.037 -0.009 0.000 0.620 58 A CB -0.845 18.146 19.000 -0.014 0.000 0.822 58 A HN 0.217 nan 8.150 nan 0.000 0.443 59 V N 0.321 120.226 119.914 -0.015 0.000 2.332 59 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 59 V C 2.813 178.902 176.094 -0.009 0.000 1.055 59 V CA 2.452 64.743 62.300 -0.015 0.000 1.038 59 V CB -0.673 31.138 31.823 -0.020 0.000 0.651 59 V HN 0.613 nan 8.190 nan 0.000 0.450 60 S N -0.735 114.963 115.700 -0.004 0.000 2.383 60 S HA -0.250 4.219 4.470 -0.000 0.000 0.227 60 S C 1.910 176.509 174.600 -0.002 0.000 1.026 60 S CA 1.559 59.759 58.200 -0.000 0.000 0.981 60 S CB -0.267 62.937 63.200 0.006 0.000 0.818 60 S HN 0.645 nan 8.310 nan 0.000 0.472 61 Q N 1.215 121.013 119.800 -0.002 0.000 2.096 61 Q HA 0.157 4.497 4.340 -0.000 0.000 0.197 61 Q C 0.967 176.965 176.000 -0.004 0.000 0.964 61 Q CA 1.268 57.070 55.803 -0.002 0.000 0.838 61 Q CB -0.204 28.534 28.738 -0.001 0.000 0.906 61 Q HN 0.543 nan 8.270 nan 0.000 0.444 62 G N 0.412 109.208 108.800 -0.006 0.000 2.580 62 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.204 62 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.204 62 G C -0.517 174.379 174.900 -0.007 0.000 1.107 62 G CA 0.037 45.133 45.100 -0.007 0.000 0.881 62 G HN 0.263 nan 8.290 nan 0.000 0.497 63 S N 0.183 115.878 115.700 -0.008 0.000 2.552 63 S HA 0.320 4.790 4.470 -0.000 0.000 0.289 63 S C 1.229 175.824 174.600 -0.007 0.000 1.304 63 S CA 0.437 58.633 58.200 -0.007 0.000 1.063 63 S CB 1.160 64.355 63.200 -0.008 0.000 0.848 63 S HN 0.669 nan 8.310 nan 0.000 0.499 64 S N 3.814 119.511 115.700 -0.005 0.000 4.175 64 S HA 0.094 4.564 4.470 -0.000 0.000 0.193 64 S C 0.130 174.726 174.600 -0.005 0.000 1.373 64 S CA -0.409 57.788 58.200 -0.005 0.000 0.908 64 S CB -0.954 62.244 63.200 -0.004 0.000 1.547 64 S HN 0.740 nan 8.310 nan 0.000 0.440 65 D N 1.706 122.101 120.400 -0.007 0.000 4.688 65 D HA -0.297 4.342 4.640 -0.000 0.000 0.309 65 D C 1.025 177.322 176.300 -0.005 0.000 2.492 65 D CA 1.347 55.343 54.000 -0.007 0.000 1.018 65 D CB -1.008 39.788 40.800 -0.008 0.000 1.164 65 D HN 0.561 nan 8.370 nan 0.000 1.322 66 S N -0.910 114.788 115.700 -0.004 0.000 1.797 66 S HA -0.483 3.986 4.470 -0.000 0.000 0.222 66 S C 1.586 176.186 174.600 0.000 0.000 0.922 66 S CA 3.227 61.427 58.200 -0.000 0.000 1.575 66 S CB -1.365 61.835 63.200 0.000 0.000 2.104 66 S HN 0.820 nan 8.310 nan 0.000 0.544 67 Q N 1.188 120.987 119.800 -0.002 0.000 2.230 67 Q HA 0.303 4.642 4.340 -0.000 0.000 0.202 67 Q C 1.989 177.985 176.000 -0.006 0.000 0.963 67 Q CA 2.125 57.927 55.803 -0.002 0.000 0.866 67 Q CB -0.470 28.266 28.738 -0.003 0.000 0.931 67 Q HN 0.890 nan 8.270 nan 0.000 0.452 68 I N -0.365 120.199 120.570 -0.010 0.000 2.876 68 I HA -0.094 4.076 4.170 -0.000 0.000 0.264 68 I C 1.748 177.856 176.117 -0.015 0.000 1.204 68 I CA 0.214 61.504 61.300 -0.018 0.000 1.485 68 I CB 0.141 38.129 38.000 -0.020 0.000 1.103 68 I HN 0.277 nan 8.210 nan 0.000 0.446 69 L N 0.509 121.729 121.223 -0.004 0.000 2.102 69 L HA -0.138 4.201 4.340 -0.000 0.000 0.202 69 L C 2.017 178.897 176.870 0.016 0.000 1.076 69 L CA 1.788 56.632 54.840 0.007 0.000 0.761 69 L CB -0.284 41.779 42.059 0.007 0.000 0.921 69 L HN 0.209 nan 8.230 nan 0.000 0.444 70 D N -0.834 119.573 120.400 0.012 0.000 2.178 70 D HA -0.219 4.420 4.640 -0.000 0.000 0.201 70 D C 1.977 178.287 176.300 0.016 0.000 0.980 70 D CA 1.117 55.127 54.000 0.017 0.000 0.842 70 D CB 0.081 40.888 40.800 0.013 0.000 0.948 70 D HN 0.213 nan 8.370 nan 0.000 0.472 71 L N 0.109 121.334 121.223 0.003 0.000 2.109 71 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 71 L C 2.484 179.342 176.870 -0.020 0.000 1.086 71 L CA 1.097 55.933 54.840 -0.005 0.000 0.760 71 L CB -0.999 41.047 42.059 -0.022 0.000 0.910 71 L HN 0.043 nan 8.230 nan 0.000 0.437 72 S N -0.171 115.512 115.700 -0.029 0.000 2.355 72 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 72 S C 1.732 176.349 174.600 0.030 0.000 1.031 72 S CA 1.093 59.257 58.200 -0.060 0.000 0.993 72 S CB -0.220 62.991 63.200 0.018 0.000 0.859 72 S HN 0.495 nan 8.310 nan 0.000 0.453 73 N N 1.449 120.208 118.700 0.099 0.000 2.069 73 N HA -0.082 4.658 4.740 -0.000 0.000 0.191 73 N C 1.770 177.343 175.510 0.107 0.000 1.031 73 N CA 1.041 54.177 53.050 0.143 0.000 0.852 73 N CB -0.363 38.178 38.487 0.091 0.000 1.018 73 N HN 0.364 nan 8.380 nan 0.000 0.423 74 R N -0.170 120.364 120.500 0.058 0.000 2.083 74 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 74 R C 2.122 178.437 176.300 0.026 0.000 1.137 74 R CA 1.252 57.375 56.100 0.040 0.000 0.951 74 R CB -0.499 29.821 30.300 0.034 0.000 0.851 74 R HN 0.216 nan 8.270 nan 0.000 0.434 75 F N -0.048 119.804 119.950 -0.162 0.000 2.146 75 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 75 F C 1.455 177.143 175.800 -0.186 0.000 1.096 75 F CA 1.350 59.204 58.000 -0.244 0.000 1.275 75 F CB -0.091 38.649 39.000 -0.434 0.000 1.008 75 F HN -0.025 nan 8.300 nan 0.000 0.480 76 Y N -0.115 120.247 120.300 0.105 0.000 2.583 76 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 76 Y C 2.459 178.361 175.900 0.002 0.000 1.157 76 Y CA 1.046 59.173 58.100 0.045 0.000 1.315 76 Y CB -1.362 37.187 38.460 0.147 0.000 1.021 76 Y HN 0.014 nan 8.280 nan 0.000 0.536 77 T N -0.545 114.063 114.554 0.089 0.000 2.937 77 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 77 T C 1.870 176.552 174.700 -0.030 0.000 1.051 77 T CA 0.544 62.669 62.100 0.042 0.000 1.141 77 T CB -0.193 68.695 68.868 0.034 0.000 0.879 77 T HN 0.048 nan 8.240 nan 0.000 0.459 78 L N 0.947 122.103 121.223 -0.112 0.000 2.072 78 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 78 L C 0.493 177.238 176.870 -0.208 0.000 1.079 78 L CA 1.341 56.076 54.840 -0.175 0.000 0.752 78 L CB -0.350 41.553 42.059 -0.259 0.000 0.906 78 L HN 0.225 nan 8.230 nan 0.000 0.436 79 I N 0.831 121.231 120.570 -0.283 0.000 2.388 79 I HA 0.284 4.454 4.170 -0.000 0.000 0.281 79 I C -2.310 173.891 176.117 0.139 0.000 1.046 79 I CA -2.939 58.264 61.300 -0.163 0.000 1.187 79 I CB 0.358 38.153 38.000 -0.342 0.000 1.351 79 I HN -0.093 nan 8.210 nan 0.000 0.472 80 P HA 0.147 nan 4.420 nan 0.000 0.264 80 P C -0.310 177.003 177.300 0.021 0.000 1.229 80 P CA 0.698 63.833 63.100 0.059 0.000 0.780 80 P CB 0.183 31.867 31.700 -0.027 0.000 0.808 81 H N 1.429 120.360 119.070 -0.231 0.000 2.651 81 H HA 0.368 4.924 4.556 -0.000 0.000 0.353 81 H C -0.606 174.283 175.328 -0.731 0.000 1.178 81 H CA -0.620 55.116 56.048 -0.519 0.000 1.224 81 H CB 1.964 31.227 29.762 -0.831 0.000 1.702 81 H HN 0.274 nan 8.280 nan 0.000 0.550 82 D N 1.193 121.217 120.400 -0.627 0.000 2.462 82 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 82 D C -0.516 175.508 176.300 -0.459 0.000 1.122 82 D CA -0.362 53.361 54.000 -0.461 0.000 0.864 82 D CB 0.308 40.975 40.800 -0.223 0.000 1.098 82 D HN 0.303 nan 8.370 nan 0.000 0.541 83 F N 1.282 121.220 119.950 -0.021 0.000 2.622 83 F HA 0.296 4.822 4.527 -0.000 0.000 0.288 83 F C 2.249 178.032 175.800 -0.029 0.000 1.120 83 F CA 0.250 58.229 58.000 -0.035 0.000 1.423 83 F CB -0.032 38.920 39.000 -0.079 0.000 1.127 83 F HN 0.552 nan 8.300 nan 0.000 0.588 84 G N 1.139 110.016 108.800 0.128 0.000 4.655 84 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 84 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 84 G C 0.251 175.197 174.900 0.077 0.000 1.403 84 G CA 0.702 45.844 45.100 0.070 0.000 0.931 84 G HN 0.240 nan 8.290 nan 0.000 0.654 85 M N -1.663 117.985 119.600 0.079 0.000 2.843 85 M HA 0.796 5.276 4.480 -0.000 0.000 0.273 85 M C 0.635 176.947 176.300 0.021 0.000 1.286 85 M CA -0.132 55.193 55.300 0.042 0.000 0.807 85 M CB 1.880 34.494 32.600 0.023 0.000 1.684 85 M HN 0.210 nan 8.290 nan 0.000 0.458 86 K N 0.387 120.780 120.400 -0.012 0.000 3.587 86 K HA -0.143 4.177 4.320 -0.000 0.000 0.294 86 K C -1.239 175.302 176.600 -0.099 0.000 1.279 86 K CA 1.771 58.032 56.287 -0.044 0.000 1.004 86 K CB -0.711 31.767 32.500 -0.037 0.000 1.276 86 K HN 0.929 nan 8.250 nan 0.000 0.459 87 K N -1.758 118.575 120.400 -0.112 0.000 5.504 87 K HA -0.152 4.167 4.320 -0.000 0.000 0.578 87 K C -2.681 173.612 176.600 -0.512 0.000 2.575 87 K CA 0.475 56.637 56.287 -0.208 0.000 2.024 87 K CB -1.351 31.063 32.500 -0.143 0.000 2.552 87 K HN 0.076 nan 8.250 nan 0.000 0.185 88 P HA 0.149 nan 4.420 nan 0.000 0.269 88 P C -2.340 174.526 177.300 -0.724 0.000 1.215 88 P CA -0.897 61.244 63.100 -1.599 0.000 0.780 88 P CB 0.022 30.849 31.700 -1.455 0.000 0.898 89 P HA 0.114 nan 4.420 nan 0.000 0.271 89 P C -0.611 176.686 177.300 -0.004 0.000 1.216 89 P CA -0.071 62.917 63.100 -0.186 0.000 0.771 89 P CB 0.260 31.907 31.700 -0.088 0.000 0.864 90 L N 4.663 125.873 121.223 -0.022 0.000 2.361 90 L HA 0.143 4.483 4.340 -0.000 0.000 0.278 90 L C -0.192 176.667 176.870 -0.020 0.000 1.113 90 L CA 0.055 54.896 54.840 0.002 0.000 0.849 90 L CB -0.339 41.708 42.059 -0.021 0.000 1.155 90 L HN 0.248 nan 8.230 nan 0.000 0.452 91 L N 6.327 127.519 121.223 -0.051 0.000 2.404 91 L HA 0.256 4.596 4.340 -0.000 0.000 0.277 91 L C 0.677 177.497 176.870 -0.084 0.000 1.184 91 L CA 0.204 54.977 54.840 -0.111 0.000 1.013 91 L CB -0.633 41.286 42.059 -0.234 0.000 1.318 91 L HN 0.782 nan 8.230 nan 0.000 0.435 92 N N 1.812 120.476 118.700 -0.059 0.000 2.299 92 N HA 0.125 4.865 4.740 -0.000 0.000 0.246 92 N C -0.412 175.075 175.510 -0.038 0.000 1.254 92 N CA -0.635 52.389 53.050 -0.044 0.000 0.879 92 N CB 0.507 38.974 38.487 -0.033 0.000 1.214 92 N HN 0.680 nan 8.380 nan 0.000 0.510 93 N N -2.038 116.636 118.700 -0.043 0.000 3.020 93 N HA 0.447 5.187 4.740 -0.000 0.000 0.248 93 N C 0.273 175.762 175.510 -0.034 0.000 1.480 93 N CA -0.759 52.271 53.050 -0.033 0.000 0.874 93 N CB 0.982 39.454 38.487 -0.026 0.000 1.433 93 N HN -0.106 nan 8.380 nan 0.000 0.530 94 A N 0.098 122.905 122.820 -0.022 0.000 1.877 94 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 94 A C 1.687 179.258 177.584 -0.020 0.000 1.186 94 A CA 2.334 54.362 52.037 -0.015 0.000 0.620 94 A CB -1.319 17.680 19.000 -0.003 0.000 0.822 94 A HN 0.896 nan 8.150 nan 0.000 0.443 95 D N -0.173 120.215 120.400 -0.019 0.000 2.133 95 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 95 D C 2.141 178.424 176.300 -0.029 0.000 1.001 95 D CA 2.095 56.084 54.000 -0.018 0.000 0.844 95 D CB -0.050 40.742 40.800 -0.013 0.000 0.944 95 D HN 0.417 nan 8.370 nan 0.000 0.447 96 S N -0.378 115.297 115.700 -0.042 0.000 2.348 96 S HA -0.182 4.287 4.470 -0.000 0.000 0.221 96 S C 2.295 176.830 174.600 -0.107 0.000 1.033 96 S CA 1.335 59.497 58.200 -0.064 0.000 1.010 96 S CB -0.879 62.278 63.200 -0.072 0.000 0.891 96 S HN 0.393 nan 8.310 nan 0.000 0.442 97 V N 1.229 121.075 119.914 -0.113 0.000 2.626 97 V HA -0.177 3.942 4.120 -0.000 0.000 0.252 97 V C 2.182 178.228 176.094 -0.080 0.000 1.067 97 V CA 2.057 64.274 62.300 -0.138 0.000 1.081 97 V CB -0.739 31.018 31.823 -0.109 0.000 0.686 97 V HN 0.466 nan 8.190 nan 0.000 0.468 98 Q N 0.081 119.853 119.800 -0.047 0.000 2.046 98 Q HA -0.091 4.248 4.340 -0.000 0.000 0.200 98 Q C 2.327 178.306 176.000 -0.035 0.000 0.975 98 Q CA 2.268 58.054 55.803 -0.028 0.000 0.836 98 Q CB -0.440 28.284 28.738 -0.023 0.000 0.896 98 Q HN 0.782 nan 8.270 nan 0.000 0.428 99 A N 0.538 123.337 122.820 -0.035 0.000 1.873 99 A HA -0.159 4.160 4.320 -0.000 0.000 0.215 99 A C 1.968 179.524 177.584 -0.047 0.000 1.186 99 A CA 1.446 53.470 52.037 -0.021 0.000 0.616 99 A CB -0.382 18.620 19.000 0.003 0.000 0.823 99 A HN 0.125 nan 8.150 nan 0.000 0.442 100 K N 0.276 120.625 120.400 -0.085 0.000 2.152 100 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 100 K C 2.012 178.570 176.600 -0.071 0.000 1.048 100 K CA 1.379 57.593 56.287 -0.122 0.000 0.933 100 K CB -0.841 31.419 32.500 -0.400 0.000 0.721 100 K HN 0.476 nan 8.250 nan 0.000 0.447 101 A N 0.564 123.362 122.820 -0.037 0.000 1.930 101 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 101 A C 1.999 179.621 177.584 0.063 0.000 1.176 101 A CA 1.153 53.233 52.037 0.073 0.000 0.632 101 A CB -0.285 18.800 19.000 0.142 0.000 0.819 101 A HN 0.356 nan 8.150 nan 0.000 0.445 102 E N -0.579 119.619 120.200 -0.003 0.000 2.110 102 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 102 E C 2.013 178.589 176.600 -0.040 0.000 0.988 102 E CA 1.452 57.846 56.400 -0.009 0.000 0.804 102 E CB -0.273 29.423 29.700 -0.007 0.000 0.745 102 E HN 0.770 nan 8.360 nan 0.000 0.458 103 M N 0.523 120.017 119.600 -0.177 0.000 2.175 103 M HA -0.140 4.339 4.480 -0.000 0.000 0.264 103 M C 1.898 178.028 176.300 -0.282 0.000 1.063 103 M CA 1.423 56.425 55.300 -0.497 0.000 1.119 103 M CB 0.050 32.109 32.600 -0.901 0.000 1.377 103 M HN 0.119 nan 8.290 nan 0.000 0.415 104 L N 0.375 121.495 121.223 -0.173 0.000 2.141 104 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 104 L C 1.845 178.654 176.870 -0.101 0.000 1.094 104 L CA 1.131 55.842 54.840 -0.215 0.000 0.763 104 L CB -0.836 40.956 42.059 -0.444 0.000 0.908 104 L HN 0.306 nan 8.230 nan 0.000 0.437 105 D N -0.193 120.236 120.400 0.049 0.000 2.084 105 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 105 D C 1.925 178.275 176.300 0.083 0.000 0.990 105 D CA 1.125 55.213 54.000 0.146 0.000 0.826 105 D CB -0.191 40.696 40.800 0.145 0.000 0.971 105 D HN 0.154 nan 8.370 nan 0.000 0.453 106 N N 0.352 119.094 118.700 0.070 0.000 2.058 106 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 106 N C 1.890 177.451 175.510 0.085 0.000 1.037 106 N CA 0.858 53.972 53.050 0.107 0.000 0.848 106 N CB -0.488 38.126 38.487 0.211 0.000 1.021 106 N HN 0.138 nan 8.380 nan 0.000 0.422 107 L N 0.339 121.588 121.223 0.044 0.000 2.089 107 L HA -0.199 4.140 4.340 -0.000 0.000 0.213 107 L C 2.445 179.322 176.870 0.012 0.000 1.079 107 L CA 0.870 55.719 54.840 0.016 0.000 0.758 107 L CB -0.474 41.550 42.059 -0.059 0.000 0.891 107 L HN 0.358 nan 8.230 nan 0.000 0.433 108 L N -0.328 120.903 121.223 0.014 0.000 2.017 108 L HA -0.264 4.075 4.340 -0.000 0.000 0.208 108 L C 2.179 179.077 176.870 0.047 0.000 1.073 108 L CA 1.761 56.623 54.840 0.036 0.000 0.745 108 L CB -0.422 41.683 42.059 0.077 0.000 0.894 108 L HN 0.339 nan 8.230 nan 0.000 0.432 109 D N -0.105 120.323 120.400 0.048 0.000 2.178 109 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 109 D C 2.192 178.519 176.300 0.044 0.000 0.980 109 D CA 1.087 55.109 54.000 0.036 0.000 0.842 109 D CB 0.024 40.839 40.800 0.024 0.000 0.948 109 D HN 0.390 nan 8.370 nan 0.000 0.472 110 I N 0.883 121.487 120.570 0.056 0.000 2.315 110 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 110 I C 2.456 178.633 176.117 0.101 0.000 1.117 110 I CA 0.842 62.185 61.300 0.070 0.000 1.404 110 I CB -0.018 38.018 38.000 0.059 0.000 1.071 110 I HN -0.054 nan 8.210 nan 0.000 0.419 111 E N 1.104 121.350 120.200 0.077 0.000 2.072 111 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 111 E C 2.274 178.947 176.600 0.121 0.000 0.985 111 E CA 1.551 58.010 56.400 0.098 0.000 0.801 111 E CB 0.030 29.763 29.700 0.055 0.000 0.750 111 E HN 0.310 nan 8.360 nan 0.000 0.452 112 V N 1.729 121.694 119.914 0.085 0.000 2.287 112 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 112 V C 2.699 178.852 176.094 0.098 0.000 1.053 112 V CA 2.106 64.451 62.300 0.075 0.000 1.027 112 V CB -1.133 30.716 31.823 0.044 0.000 0.646 112 V HN 0.375 nan 8.190 nan 0.000 0.447 113 A N -1.162 121.717 122.820 0.098 0.000 1.872 113 A HA -0.208 4.111 4.320 -0.000 0.000 0.214 113 A C 2.182 179.904 177.584 0.230 0.000 1.187 113 A CA 1.777 53.884 52.037 0.116 0.000 0.614 113 A CB -0.756 18.245 19.000 0.002 0.000 0.826 113 A HN 0.592 nan 8.150 nan 0.000 0.442 114 Y N 0.732 121.095 120.300 0.106 0.000 2.242 114 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 114 Y C 2.876 178.830 175.900 0.090 0.000 1.137 114 Y CA 1.640 59.803 58.100 0.105 0.000 1.181 114 Y CB -0.185 38.313 38.460 0.063 0.000 0.989 114 Y HN 0.356 nan 8.280 nan 0.000 0.527 115 S N -0.603 115.197 115.700 0.167 0.000 2.447 115 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 115 S C 1.880 176.494 174.600 0.023 0.000 1.006 115 S CA 1.118 59.370 58.200 0.086 0.000 0.957 115 S CB -0.367 62.894 63.200 0.102 0.000 0.773 115 S HN 0.547 nan 8.310 nan 0.000 0.507 116 L N 0.309 121.573 121.223 0.067 0.000 2.130 116 L HA 0.177 4.516 4.340 -0.000 0.000 0.200 116 L C 2.278 179.141 176.870 -0.012 0.000 1.075 116 L CA 0.766 55.651 54.840 0.076 0.000 0.768 116 L CB -0.460 41.726 42.059 0.212 0.000 0.933 116 L HN 0.373 nan 8.230 nan 0.000 0.451 117 L N -0.197 121.040 121.223 0.023 0.000 2.551 117 L HA -0.142 4.197 4.340 -0.000 0.000 0.230 117 L C 2.087 178.796 176.870 -0.269 0.000 1.163 117 L CA 1.543 56.278 54.840 -0.175 0.000 0.826 117 L CB -0.429 41.629 42.059 -0.002 0.000 0.943 117 L HN 0.135 nan 8.230 nan 0.000 0.452 118 R N -0.918 119.418 120.500 -0.273 0.000 2.487 118 R HA 0.370 4.710 4.340 -0.000 0.000 0.272 118 R C 0.713 176.931 176.300 -0.138 0.000 0.928 118 R CA 0.571 56.514 56.100 -0.261 0.000 1.077 118 R CB 0.445 30.507 30.300 -0.396 0.000 1.265 118 R HN 0.375 nan 8.270 nan 0.000 0.537 119 G N -0.042 108.697 108.800 -0.102 0.000 2.462 119 G HA2 0.533 4.493 3.960 -0.000 0.000 0.319 119 G HA3 0.533 4.493 3.960 -0.000 0.000 0.319 119 G C 0.057 174.920 174.900 -0.061 0.000 1.171 119 G CA 0.291 45.355 45.100 -0.059 0.000 0.920 119 G HN 0.275 nan 8.290 nan 0.000 0.499 120 G N -0.938 107.837 108.800 -0.043 0.000 2.685 120 G HA2 0.169 4.129 3.960 -0.000 0.000 0.387 120 G HA3 0.169 4.129 3.960 -0.000 0.000 0.387 120 G C 0.262 175.137 174.900 -0.042 0.000 1.324 120 G CA 0.137 45.212 45.100 -0.040 0.000 0.878 120 G HN 1.760 nan 8.290 nan 0.000 0.527 121 S N 0.048 115.727 115.700 -0.036 0.000 2.429 121 S HA 0.415 4.885 4.470 -0.000 0.000 0.292 121 S C 0.344 174.919 174.600 -0.042 0.000 1.183 121 S CA 0.331 58.511 58.200 -0.033 0.000 1.088 121 S CB 0.225 63.411 63.200 -0.025 0.000 1.018 121 S HN 0.472 nan 8.310 nan 0.000 0.511 122 D N 3.976 124.350 120.400 -0.044 0.000 2.690 122 D HA 0.124 4.764 4.640 -0.000 0.000 0.236 122 D C 0.718 176.995 176.300 -0.038 0.000 1.218 122 D CA -0.147 53.823 54.000 -0.051 0.000 0.829 122 D CB -0.192 40.575 40.800 -0.055 0.000 1.009 122 D HN 0.831 nan 8.370 nan 0.000 0.482 123 D N -0.971 119.410 120.400 -0.032 0.000 2.113 123 D HA -0.023 4.617 4.640 -0.000 0.000 0.255 123 D C 0.769 177.054 176.300 -0.025 0.000 1.225 123 D CA -0.299 53.687 54.000 -0.024 0.000 0.972 123 D CB 0.371 41.160 40.800 -0.020 0.000 1.208 123 D HN -0.132 nan 8.370 nan 0.000 0.526 124 S N -1.901 113.787 115.700 -0.020 0.000 2.952 124 S HA 0.175 4.644 4.470 -0.000 0.000 0.251 124 S C 1.085 175.675 174.600 -0.016 0.000 1.021 124 S CA -0.010 58.179 58.200 -0.018 0.000 1.067 124 S CB -0.581 62.609 63.200 -0.015 0.000 1.002 124 S HN 0.411 nan 8.310 nan 0.000 0.574 125 S N 1.661 117.352 115.700 -0.015 0.000 2.325 125 S HA 0.254 4.723 4.470 -0.000 0.000 0.214 125 S C 0.504 175.096 174.600 -0.013 0.000 1.031 125 S CA 0.745 58.938 58.200 -0.012 0.000 0.972 125 S CB -0.060 63.134 63.200 -0.011 0.000 0.908 125 S HN 0.627 nan 8.310 nan 0.000 0.453 126 K N 2.304 122.695 120.400 -0.015 0.000 2.098 126 K HA 0.245 4.565 4.320 -0.000 0.000 0.261 126 K C -0.580 176.008 176.600 -0.021 0.000 0.987 126 K CA -0.627 55.651 56.287 -0.016 0.000 0.916 126 K CB 0.575 33.068 32.500 -0.013 0.000 1.039 126 K HN 0.380 nan 8.250 nan 0.000 0.455 127 D N 2.526 122.913 120.400 -0.020 0.000 2.345 127 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 127 D C -1.799 174.483 176.300 -0.030 0.000 1.108 127 D CA -1.940 52.046 54.000 -0.023 0.000 0.894 127 D CB 1.106 41.895 40.800 -0.020 0.000 1.203 127 D HN 0.139 nan 8.370 nan 0.000 0.430 128 P HA -0.235 nan 4.420 nan 0.000 0.220 128 P C 1.687 178.950 177.300 -0.061 0.000 1.155 128 P CA 1.398 64.462 63.100 -0.060 0.000 0.880 128 P CB 0.005 31.673 31.700 -0.053 0.000 0.790 129 I N -0.938 119.614 120.570 -0.030 0.000 2.179 129 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 129 I C 1.863 177.991 176.117 0.019 0.000 1.088 129 I CA 1.870 63.167 61.300 -0.005 0.000 1.357 129 I CB -1.548 36.451 38.000 -0.000 0.000 1.051 129 I HN -0.026 nan 8.210 nan 0.000 0.409 130 D N 1.428 121.829 120.400 0.002 0.000 2.084 130 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 130 D C 2.453 178.793 176.300 0.066 0.000 0.990 130 D CA 1.156 55.173 54.000 0.028 0.000 0.826 130 D CB -0.229 40.569 40.800 -0.004 0.000 0.971 130 D HN 0.136 nan 8.370 nan 0.000 0.453 131 V N 1.750 121.666 119.914 0.003 0.000 2.219 131 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 131 V C 2.115 178.178 176.094 -0.051 0.000 1.053 131 V CA 1.921 64.205 62.300 -0.027 0.000 1.009 131 V CB -0.799 30.984 31.823 -0.067 0.000 0.636 131 V HN 0.153 nan 8.190 nan 0.000 0.445 132 N N -0.434 118.186 118.700 -0.134 0.000 2.094 132 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 132 N C 1.756 177.252 175.510 -0.024 0.000 1.023 132 N CA 2.179 55.065 53.050 -0.274 0.000 0.857 132 N CB -0.741 37.425 38.487 -0.535 0.000 1.013 132 N HN 0.705 nan 8.380 nan 0.000 0.426 133 Y N 1.830 122.112 120.300 -0.030 0.000 2.114 133 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 133 Y C 2.163 178.081 175.900 0.030 0.000 1.165 133 Y CA 1.937 60.055 58.100 0.030 0.000 1.148 133 Y CB -0.345 38.120 38.460 0.008 0.000 0.972 133 Y HN 0.153 nan 8.280 nan 0.000 0.504 134 E N 0.045 120.270 120.200 0.042 0.000 2.077 134 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 134 E C 2.109 178.661 176.600 -0.079 0.000 0.989 134 E CA 1.507 57.883 56.400 -0.039 0.000 0.800 134 E CB -0.153 29.572 29.700 0.041 0.000 0.746 134 E HN 0.442 nan 8.360 nan 0.000 0.452 135 K N 0.318 120.693 120.400 -0.041 0.000 2.218 135 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 135 K C 1.917 178.528 176.600 0.018 0.000 1.046 135 K CA 0.789 57.073 56.287 -0.005 0.000 0.933 135 K CB -0.063 32.439 32.500 0.003 0.000 0.728 135 K HN 0.163 nan 8.250 nan 0.000 0.454 136 L N 0.581 121.791 121.223 -0.021 0.000 2.217 136 L HA -0.088 4.251 4.340 -0.000 0.000 0.211 136 L C 0.325 177.137 176.870 -0.096 0.000 1.107 136 L CA 0.495 55.309 54.840 -0.043 0.000 0.783 136 L CB -0.161 41.844 42.059 -0.090 0.000 0.919 136 L HN 0.114 nan 8.230 nan 0.000 0.442 137 K N 0.727 121.044 120.400 -0.139 0.000 3.096 137 K HA -0.141 4.179 4.320 -0.000 0.000 0.266 137 K C -0.336 176.193 176.600 -0.119 0.000 1.043 137 K CA 0.666 56.888 56.287 -0.109 0.000 0.758 137 K CB -2.582 29.885 32.500 -0.055 0.000 1.260 137 K HN 0.296 nan 8.250 nan 0.000 0.481 138 T N 0.414 114.849 114.554 -0.199 0.000 2.916 138 T HA 0.203 4.552 4.350 -0.000 0.000 0.298 138 T C -0.970 173.638 174.700 -0.153 0.000 1.031 138 T CA -0.782 61.232 62.100 -0.144 0.000 0.993 138 T CB 2.467 71.270 68.868 -0.108 0.000 1.045 138 T HN 0.094 nan 8.240 nan 0.000 0.454 139 D N 2.708 123.092 120.400 -0.027 0.000 2.316 139 D HA 0.330 4.970 4.640 -0.000 0.000 0.245 139 D C -0.465 175.907 176.300 0.119 0.000 1.171 139 D CA -0.347 53.702 54.000 0.080 0.000 0.856 139 D CB 0.310 41.151 40.800 0.069 0.000 1.090 139 D HN 0.387 nan 8.370 nan 0.000 0.476 140 I N 3.700 124.414 120.570 0.240 0.000 2.390 140 I HA 0.303 4.473 4.170 -0.000 0.000 0.283 140 I C 0.196 176.448 176.117 0.224 0.000 1.016 140 I CA -0.793 60.634 61.300 0.212 0.000 1.151 140 I CB 1.110 39.213 38.000 0.172 0.000 1.293 140 I HN 0.049 nan 8.210 nan 0.000 0.458 141 K N 4.359 124.897 120.400 0.229 0.000 2.207 141 K HA 0.599 4.919 4.320 -0.000 0.000 0.255 141 K C -0.746 176.029 176.600 0.291 0.000 0.941 141 K CA -0.710 55.703 56.287 0.211 0.000 0.825 141 K CB 2.918 35.504 32.500 0.143 0.000 1.119 141 K HN 0.259 nan 8.250 nan 0.000 0.430 142 V N 3.081 123.135 119.914 0.234 0.000 2.583 142 V HA 0.120 4.240 4.120 -0.000 0.000 0.287 142 V C -0.198 175.932 176.094 0.060 0.000 1.051 142 V CA -0.621 61.766 62.300 0.144 0.000 1.010 142 V CB 1.420 33.299 31.823 0.092 0.000 0.988 142 V HN 0.434 nan 8.190 nan 0.000 0.478 143 V N 4.533 124.442 119.914 -0.009 0.000 2.383 143 V HA 0.243 4.362 4.120 -0.000 0.000 0.275 143 V C -0.023 176.045 176.094 -0.043 0.000 1.036 143 V CA -0.846 61.455 62.300 0.002 0.000 0.889 143 V CB 1.462 33.294 31.823 0.016 0.000 0.985 143 V HN 0.855 nan 8.190 nan 0.000 0.459 144 D N 3.666 124.054 120.400 -0.019 0.000 2.525 144 D HA 0.015 4.654 4.640 -0.000 0.000 0.235 144 D C 1.164 177.438 176.300 -0.042 0.000 1.137 144 D CA 0.248 54.232 54.000 -0.027 0.000 0.868 144 D CB 0.711 41.505 40.800 -0.011 0.000 1.180 144 D HN 0.421 nan 8.370 nan 0.000 0.465 145 R N 1.466 121.938 120.500 -0.047 0.000 2.096 145 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 145 R C -0.099 176.179 176.300 -0.038 0.000 1.139 145 R CA 1.110 57.181 56.100 -0.050 0.000 0.952 145 R CB 0.187 30.460 30.300 -0.045 0.000 0.854 145 R HN 0.493 nan 8.270 nan 0.000 0.436 146 D N 1.102 121.486 120.400 -0.027 0.000 2.896 146 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 146 D C -0.480 175.809 176.300 -0.018 0.000 1.193 146 D CA 0.150 54.138 54.000 -0.021 0.000 0.983 146 D CB 0.661 41.451 40.800 -0.015 0.000 1.074 146 D HN 0.176 nan 8.370 nan 0.000 0.496 147 S N -0.996 114.690 115.700 -0.023 0.000 2.595 147 S HA 0.303 4.773 4.470 -0.000 0.000 0.281 147 S C 0.894 175.480 174.600 -0.023 0.000 1.117 147 S CA -0.691 57.499 58.200 -0.018 0.000 0.873 147 S CB 2.999 66.191 63.200 -0.014 0.000 1.108 147 S HN -0.125 nan 8.310 nan 0.000 0.477 148 E N 1.154 121.344 120.200 -0.017 0.000 2.085 148 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 148 E C 1.705 178.283 176.600 -0.037 0.000 0.994 148 E CA 1.928 58.315 56.400 -0.021 0.000 0.801 148 E CB -0.155 29.538 29.700 -0.012 0.000 0.743 148 E HN 0.813 nan 8.360 nan 0.000 0.453 149 E N -0.533 119.644 120.200 -0.037 0.000 2.033 149 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 149 E C 2.010 178.529 176.600 -0.134 0.000 1.011 149 E CA 1.145 57.497 56.400 -0.081 0.000 0.815 149 E CB -0.192 29.483 29.700 -0.040 0.000 0.755 149 E HN 0.312 nan 8.360 nan 0.000 0.451 150 A N 0.907 123.666 122.820 -0.102 0.000 1.908 150 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 150 A C 1.924 179.466 177.584 -0.069 0.000 1.181 150 A CA 1.883 53.859 52.037 -0.101 0.000 0.627 150 A CB -0.603 18.351 19.000 -0.076 0.000 0.818 150 A HN 0.255 nan 8.150 nan 0.000 0.445 151 E N -0.392 119.778 120.200 -0.049 0.000 2.070 151 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 151 E C 1.941 178.528 176.600 -0.022 0.000 1.004 151 E CA 1.474 57.857 56.400 -0.029 0.000 0.805 151 E CB -0.228 29.458 29.700 -0.023 0.000 0.744 151 E HN 0.565 nan 8.360 nan 0.000 0.451 152 I N 0.746 121.292 120.570 -0.041 0.000 2.099 152 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 152 I C 2.453 178.569 176.117 -0.002 0.000 1.066 152 I CA 1.427 62.703 61.300 -0.040 0.000 1.324 152 I CB -1.042 36.912 38.000 -0.077 0.000 1.037 152 I HN 0.183 nan 8.210 nan 0.000 0.401 153 I N 0.321 120.863 120.570 -0.047 0.000 2.151 153 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 153 I C 2.834 179.023 176.117 0.120 0.000 1.080 153 I CA 1.472 62.781 61.300 0.014 0.000 1.339 153 I CB -0.391 37.526 38.000 -0.139 0.000 1.039 153 I HN 0.166 nan 8.210 nan 0.000 0.409 154 R N 0.698 121.227 120.500 0.048 0.000 2.120 154 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 154 R C 2.278 178.632 176.300 0.090 0.000 1.123 154 R CA 1.522 57.652 56.100 0.050 0.000 0.975 154 R CB -0.090 30.212 30.300 0.003 0.000 0.866 154 R HN 0.189 nan 8.270 nan 0.000 0.446 155 K N -0.959 119.501 120.400 0.100 0.000 2.103 155 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 155 K C 1.842 178.576 176.600 0.224 0.000 1.052 155 K CA 1.079 57.436 56.287 0.117 0.000 0.945 155 K CB -0.190 32.353 32.500 0.073 0.000 0.722 155 K HN 0.124 nan 8.250 nan 0.000 0.443 156 Y N 0.682 121.045 120.300 0.106 0.000 2.200 156 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 156 Y C 1.846 177.946 175.900 0.333 0.000 1.137 156 Y CA 0.830 59.051 58.100 0.201 0.000 1.163 156 Y CB -0.400 38.153 38.460 0.154 0.000 0.988 156 Y HN -0.153 nan 8.280 nan 0.000 0.518 157 V N 0.271 120.386 119.914 0.335 0.000 2.453 157 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 157 V C 2.475 178.593 176.094 0.040 0.000 1.048 157 V CA 2.047 64.394 62.300 0.079 0.000 1.049 157 V CB -0.471 31.348 31.823 -0.006 0.000 0.672 157 V HN 0.225 nan 8.190 nan 0.000 0.457 158 K N 0.198 120.653 120.400 0.092 0.000 2.031 158 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 158 K C 1.942 178.616 176.600 0.124 0.000 1.049 158 K CA 1.799 58.139 56.287 0.089 0.000 0.939 158 K CB -0.170 32.370 32.500 0.068 0.000 0.717 158 K HN 0.575 nan 8.250 nan 0.000 0.438 159 N N -0.322 118.468 118.700 0.150 0.000 2.106 159 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 159 N C 1.398 177.005 175.510 0.162 0.000 1.029 159 N CA 1.761 54.900 53.050 0.150 0.000 0.848 159 N CB -0.092 38.498 38.487 0.172 0.000 1.007 159 N HN 0.305 nan 8.380 nan 0.000 0.423 160 T N -2.061 112.619 114.554 0.209 0.000 3.215 160 T HA -0.069 4.280 4.350 -0.000 0.000 0.254 160 T C 0.121 174.883 174.700 0.104 0.000 1.149 160 T CA 0.317 62.526 62.100 0.183 0.000 1.042 160 T CB -0.413 68.610 68.868 0.259 0.000 0.966 160 T HN 0.200 nan 8.240 nan 0.000 0.534 161 H N 0.548 119.608 119.070 -0.017 0.000 2.476 161 H HA 0.748 5.304 4.556 -0.000 0.000 0.328 161 H C -0.079 175.237 175.328 -0.020 0.000 1.073 161 H CA -0.490 55.521 56.048 -0.062 0.000 1.229 161 H CB 1.145 30.845 29.762 -0.105 0.000 1.432 161 H HN 0.230 nan 8.280 nan 0.000 0.477 162 A N 2.781 125.332 122.820 -0.447 0.000 3.791 162 A HA 0.462 4.782 4.320 -0.000 0.000 0.159 162 A C 0.619 177.944 177.584 -0.432 0.000 1.359 162 A CA 0.215 52.057 52.037 -0.324 0.000 0.899 162 A CB 0.369 19.316 19.000 -0.088 0.000 1.642 162 A HN 0.713 nan 8.150 nan 0.000 0.612 163 T N -1.261 113.148 114.554 -0.241 0.000 2.992 163 T HA 0.100 4.450 4.350 -0.000 0.000 0.255 163 T C 1.154 175.746 174.700 -0.181 0.000 0.938 163 T CA 0.851 62.829 62.100 -0.203 0.000 0.895 163 T CB -0.023 68.761 68.868 -0.140 0.000 1.221 163 T HN 0.523 nan 8.240 nan 0.000 0.512 164 T N 0.852 115.277 114.554 -0.215 0.000 3.098 164 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 164 T C 0.613 175.004 174.700 -0.517 0.000 1.145 164 T CA 1.035 62.933 62.100 -0.338 0.000 1.092 164 T CB -0.188 68.448 68.868 -0.386 0.000 0.908 164 T HN 0.543 nan 8.240 nan 0.000 0.526 165 H N -0.527 118.493 119.070 -0.085 0.000 2.985 165 H HA 0.281 4.836 4.556 -0.000 0.000 0.246 165 H C 0.527 175.734 175.328 -0.202 0.000 1.181 165 H CA -0.476 55.519 56.048 -0.089 0.000 0.972 165 H CB 0.192 29.936 29.762 -0.030 0.000 2.016 165 H HN 0.094 nan 8.280 nan 0.000 0.672 166 N N 1.770 120.389 118.700 -0.134 0.000 3.063 166 N HA -0.008 4.732 4.740 -0.000 0.000 0.327 166 N C 1.087 176.543 175.510 -0.091 0.000 1.225 166 N CA 0.079 53.022 53.050 -0.179 0.000 1.184 166 N CB 0.225 38.622 38.487 -0.150 0.000 1.438 166 N HN 0.475 nan 8.380 nan 0.000 0.555 167 A N 0.972 123.733 122.820 -0.098 0.000 2.123 167 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 167 A C 0.216 177.938 177.584 0.230 0.000 1.152 167 A CA 0.828 52.927 52.037 0.103 0.000 0.728 167 A CB 0.012 19.140 19.000 0.212 0.000 0.814 167 A HN 0.606 nan 8.150 nan 0.000 0.464 168 Y N -3.666 116.716 120.300 0.137 0.000 2.705 168 Y HA 0.757 5.307 4.550 -0.000 0.000 0.332 168 Y C -1.628 174.256 175.900 -0.027 0.000 1.221 168 Y CA -2.498 55.567 58.100 -0.059 0.000 1.059 168 Y CB 0.524 38.725 38.460 -0.430 0.000 1.298 168 Y HN -0.087 nan 8.280 nan 0.000 0.459 169 D N 0.956 121.449 120.400 0.155 0.000 2.575 169 D HA 0.458 5.098 4.640 -0.000 0.000 0.236 169 D C -1.537 174.639 176.300 -0.208 0.000 1.075 169 D CA -0.304 53.722 54.000 0.043 0.000 0.860 169 D CB 2.987 43.802 40.800 0.025 0.000 1.475 169 D HN 0.402 nan 8.370 nan 0.000 0.474 170 L N 1.546 122.525 121.223 -0.407 0.000 2.309 170 L HA 0.346 4.686 4.340 -0.000 0.000 0.282 170 L C 0.083 176.755 176.870 -0.332 0.000 1.036 170 L CA -0.161 54.356 54.840 -0.539 0.000 0.806 170 L CB 1.226 42.859 42.059 -0.711 0.000 1.220 170 L HN 0.340 nan 8.230 nan 0.000 0.429 171 E N 1.869 121.881 120.200 -0.313 0.000 2.218 171 E HA 0.423 4.772 4.350 -0.000 0.000 0.263 171 E C -1.438 175.054 176.600 -0.180 0.000 0.879 171 E CA -0.604 55.681 56.400 -0.192 0.000 0.762 171 E CB 1.835 31.452 29.700 -0.138 0.000 1.166 171 E HN 0.301 nan 8.360 nan 0.000 0.415 172 V N 6.896 126.726 119.914 -0.140 0.000 2.372 172 V HA 0.099 4.219 4.120 -0.000 0.000 0.261 172 V C 1.077 177.112 176.094 -0.097 0.000 1.055 172 V CA 0.289 62.519 62.300 -0.117 0.000 0.930 172 V CB 0.414 32.181 31.823 -0.093 0.000 1.031 172 V HN 0.773 nan 8.190 nan 0.000 0.479 173 I N 2.036 122.553 120.570 -0.088 0.000 2.585 173 I HA 0.155 4.325 4.170 -0.000 0.000 0.254 173 I C 0.289 176.345 176.117 -0.102 0.000 1.129 173 I CA 0.992 62.250 61.300 -0.071 0.000 1.455 173 I CB 0.260 38.238 38.000 -0.037 0.000 1.111 173 I HN 0.534 nan 8.210 nan 0.000 0.433 174 D N -0.044 120.264 120.400 -0.152 0.000 2.736 174 D HA 0.496 5.136 4.640 -0.000 0.000 0.223 174 D C -1.315 174.705 176.300 -0.468 0.000 1.231 174 D CA -0.380 53.410 54.000 -0.350 0.000 0.818 174 D CB 3.350 43.902 40.800 -0.413 0.000 1.587 174 D HN -0.153 nan 8.370 nan 0.000 0.463 175 I N 0.952 121.146 120.570 -0.626 0.000 2.533 175 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 175 I C -1.851 173.938 176.117 -0.547 0.000 1.056 175 I CA -0.379 60.669 61.300 -0.419 0.000 1.057 175 I CB 1.040 38.929 38.000 -0.186 0.000 1.240 175 I HN 0.173 nan 8.210 nan 0.000 0.423 176 F N 5.764 125.802 119.950 0.148 0.000 2.546 176 F HA 0.585 5.112 4.527 -0.000 0.000 0.320 176 F C 0.053 176.000 175.800 0.246 0.000 1.076 176 F CA -0.901 57.196 58.000 0.161 0.000 0.928 176 F CB 1.405 40.479 39.000 0.123 0.000 1.189 176 F HN 0.196 nan 8.300 nan 0.000 0.465 177 K N 3.798 124.420 120.400 0.369 0.000 2.201 177 K HA 0.550 4.870 4.320 -0.000 0.000 0.278 177 K C -0.789 175.877 176.600 0.110 0.000 1.027 177 K CA -0.331 56.064 56.287 0.180 0.000 0.909 177 K CB 1.186 33.762 32.500 0.126 0.000 1.062 177 K HN 0.789 nan 8.250 nan 0.000 0.465 178 I N -0.075 120.491 120.570 -0.006 0.000 2.608 178 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 178 I C -0.972 175.112 176.117 -0.055 0.000 1.049 178 I CA -0.804 60.503 61.300 0.011 0.000 1.063 178 I CB 2.267 40.298 38.000 0.052 0.000 1.248 178 I HN 0.486 nan 8.210 nan 0.000 0.424 179 E N 5.295 125.477 120.200 -0.030 0.000 2.432 179 E HA 0.399 4.749 4.350 -0.000 0.000 0.272 179 E C -1.309 175.270 176.600 -0.035 0.000 0.937 179 E CA -0.560 55.813 56.400 -0.046 0.000 0.812 179 E CB 1.309 30.988 29.700 -0.034 0.000 1.377 179 E HN 0.666 nan 8.360 nan 0.000 0.399 180 R N 2.453 122.927 120.500 -0.045 0.000 2.594 180 R HA 0.127 4.467 4.340 -0.000 0.000 0.272 180 R C 0.046 176.327 176.300 -0.032 0.000 1.074 180 R CA -0.371 55.704 56.100 -0.042 0.000 1.105 180 R CB 0.736 31.009 30.300 -0.045 0.000 1.008 180 R HN 0.622 nan 8.270 nan 0.000 0.472 181 E N 1.000 121.182 120.200 -0.030 0.000 2.366 181 E HA 0.074 4.424 4.350 -0.000 0.000 0.266 181 E C 0.592 177.186 176.600 -0.010 0.000 1.015 181 E CA 0.713 57.103 56.400 -0.017 0.000 0.906 181 E CB 0.360 30.049 29.700 -0.018 0.000 0.979 181 E HN 0.742 nan 8.360 nan 0.000 0.443 182 G N 4.402 113.202 108.800 -0.000 0.000 2.399 182 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 182 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 182 G C 0.294 175.204 174.900 0.016 0.000 1.096 182 G CA 0.099 45.204 45.100 0.009 0.000 0.650 182 G HN 0.636 nan 8.290 nan 0.000 0.512 183 E N 1.589 121.790 120.200 0.001 0.000 1.800 183 E HA 0.374 4.724 4.350 -0.000 0.000 0.262 183 E C 1.165 177.773 176.600 0.014 0.000 1.219 183 E CA 0.628 57.026 56.400 -0.002 0.000 1.051 183 E CB -0.876 28.797 29.700 -0.045 0.000 1.074 183 E HN 0.953 nan 8.360 nan 0.000 0.433 184 C N 0.972 120.312 119.300 0.067 0.000 5.129 184 C HA 0.014 4.474 4.460 -0.000 0.000 0.328 184 C C 1.619 176.674 174.990 0.109 0.000 0.762 184 C CA -0.508 58.563 59.018 0.088 0.000 2.243 184 C CB 0.021 27.787 27.740 0.043 0.000 2.082 184 C HN 0.439 nan 8.230 nan 0.000 0.339 185 Q N 1.491 121.336 119.800 0.074 0.000 2.378 185 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 185 Q C 2.163 178.215 176.000 0.086 0.000 0.954 185 Q CA 1.253 57.095 55.803 0.064 0.000 0.901 185 Q CB -0.248 28.516 28.738 0.042 0.000 0.981 185 Q HN 0.833 nan 8.270 nan 0.000 0.483 186 R N -0.625 119.939 120.500 0.106 0.000 2.127 186 R HA -0.094 4.246 4.340 -0.000 0.000 0.217 186 R C 1.687 178.113 176.300 0.210 0.000 1.074 186 R CA 0.574 56.752 56.100 0.129 0.000 0.991 186 R CB 0.011 30.362 30.300 0.085 0.000 0.895 186 R HN 0.141 nan 8.270 nan 0.000 0.450 187 Y N 1.340 121.679 120.300 0.065 0.000 2.397 187 Y HA 0.074 4.624 4.550 -0.000 0.000 0.292 187 Y C 2.031 178.022 175.900 0.150 0.000 1.115 187 Y CA 0.884 59.034 58.100 0.084 0.000 1.208 187 Y CB 0.062 38.523 38.460 0.001 0.000 1.046 187 Y HN -0.104 nan 8.280 nan 0.000 0.552 188 K N 0.307 120.746 120.400 0.064 0.000 2.049 188 K HA -0.235 4.085 4.320 -0.000 0.000 0.219 188 K C -0.716 175.814 176.600 -0.117 0.000 1.056 188 K CA 2.466 58.733 56.287 -0.033 0.000 0.946 188 K CB -1.295 31.214 32.500 0.015 0.000 0.723 188 K HN 0.294 nan 8.250 nan 0.000 0.453 189 P HA -0.129 nan 4.420 nan 0.000 0.220 189 P C 0.829 177.910 177.300 -0.366 0.000 1.148 189 P CA 1.357 64.333 63.100 -0.207 0.000 0.803 189 P CB -0.063 31.503 31.700 -0.222 0.000 0.782 190 F N -0.449 119.305 119.950 -0.327 0.000 2.664 190 F HA 0.169 4.696 4.527 -0.000 0.000 0.296 190 F C 2.319 177.828 175.800 -0.486 0.000 1.125 190 F CA 0.508 58.281 58.000 -0.379 0.000 1.444 190 F CB -0.298 38.490 39.000 -0.352 0.000 1.114 190 F HN -0.199 nan 8.300 nan 0.000 0.576 191 K N 0.541 120.663 120.400 -0.464 0.000 2.148 191 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 191 K C 0.965 177.471 176.600 -0.157 0.000 1.050 191 K CA 0.888 56.963 56.287 -0.353 0.000 0.942 191 K CB -0.056 32.290 32.500 -0.257 0.000 0.724 191 K HN 0.242 nan 8.250 nan 0.000 0.446 192 Q N 1.195 120.900 119.800 -0.158 0.000 2.903 192 Q HA 0.017 4.356 4.340 -0.000 0.000 0.295 192 Q C -1.023 174.920 176.000 -0.094 0.000 1.157 192 Q CA 0.087 55.824 55.803 -0.110 0.000 0.930 192 Q CB -0.143 28.522 28.738 -0.123 0.000 1.571 192 Q HN 0.055 nan 8.270 nan 0.000 0.440 193 L N -0.266 120.928 121.223 -0.049 0.000 2.543 193 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 193 L C -0.363 176.574 176.870 0.112 0.000 0.945 193 L CA -0.845 54.017 54.840 0.037 0.000 0.869 193 L CB 1.066 43.096 42.059 -0.049 0.000 1.294 193 L HN 0.231 nan 8.230 nan 0.000 0.405 194 H N 2.357 121.417 119.070 -0.017 0.000 2.623 194 H HA 0.246 4.802 4.556 -0.000 0.000 0.379 194 H C 0.227 175.565 175.328 0.016 0.000 1.670 194 H CA 0.468 56.517 56.048 0.002 0.000 1.465 194 H CB 0.096 29.866 29.762 0.014 0.000 1.581 194 H HN 0.862 nan 8.280 nan 0.000 0.601 195 N N -0.707 117.955 118.700 -0.063 0.000 2.738 195 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 195 N C -1.217 174.230 175.510 -0.104 0.000 1.047 195 N CA 0.557 53.530 53.050 -0.129 0.000 0.707 195 N CB -0.984 37.351 38.487 -0.254 0.000 0.937 195 N HN 0.641 nan 8.380 nan 0.000 0.545 196 R N 1.110 121.577 120.500 -0.057 0.000 2.202 196 R HA 0.424 4.764 4.340 -0.000 0.000 0.334 196 R C 0.301 176.543 176.300 -0.096 0.000 1.036 196 R CA -0.324 55.747 56.100 -0.049 0.000 0.878 196 R CB 1.010 31.322 30.300 0.019 0.000 1.067 196 R HN 0.206 nan 8.270 nan 0.000 0.457 197 R N 2.148 122.548 120.500 -0.165 0.000 2.854 197 R HA 0.412 4.752 4.340 -0.000 0.000 0.271 197 R C -0.981 175.175 176.300 -0.239 0.000 0.996 197 R CA -1.336 54.634 56.100 -0.216 0.000 0.961 197 R CB 1.403 31.519 30.300 -0.307 0.000 1.182 197 R HN 0.214 nan 8.270 nan 0.000 0.479 198 L N 2.757 123.846 121.223 -0.222 0.000 2.272 198 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 198 L C -1.210 175.552 176.870 -0.179 0.000 1.045 198 L CA -0.013 54.706 54.840 -0.202 0.000 0.842 198 L CB 0.490 42.447 42.059 -0.171 0.000 1.224 198 L HN 0.428 nan 8.230 nan 0.000 0.430 199 L N 2.769 123.863 121.223 -0.216 0.000 2.304 199 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 199 L C -0.763 176.110 176.870 0.005 0.000 1.010 199 L CA -0.753 54.032 54.840 -0.091 0.000 0.813 199 L CB 1.325 43.351 42.059 -0.056 0.000 1.315 199 L HN 0.433 nan 8.230 nan 0.000 0.445 200 W N -0.350 121.117 121.300 0.280 0.000 2.375 200 W HA 0.441 5.101 4.660 -0.000 0.000 0.336 200 W C 0.063 176.843 176.519 0.435 0.000 1.160 200 W CA -0.082 57.420 57.345 0.262 0.000 1.266 200 W CB 0.651 30.169 29.460 0.097 0.000 1.195 200 W HN 0.298 nan 8.180 nan 0.000 0.599 201 H N 0.545 119.948 119.070 0.556 0.000 3.287 201 H HA 0.281 4.837 4.556 -0.000 0.000 0.330 201 H C -0.580 174.923 175.328 0.292 0.000 1.064 201 H CA -0.323 55.916 56.048 0.319 0.000 1.544 201 H CB 0.767 30.660 29.762 0.217 0.000 1.918 201 H HN 0.657 nan 8.280 nan 0.000 0.477 202 G N 1.994 110.811 108.800 0.028 0.000 2.389 202 G HA2 0.486 4.446 3.960 -0.000 0.000 0.328 202 G HA3 0.486 4.446 3.960 -0.000 0.000 0.328 202 G C -0.918 174.034 174.900 0.086 0.000 1.133 202 G CA -0.433 44.765 45.100 0.164 0.000 0.891 202 G HN 0.470 nan 8.290 nan 0.000 0.485 203 S N -0.580 115.287 115.700 0.279 0.000 2.565 203 S HA 0.484 4.954 4.470 -0.000 0.000 0.269 203 S C -0.415 174.398 174.600 0.354 0.000 1.153 203 S CA -0.915 57.427 58.200 0.237 0.000 0.835 203 S CB 1.065 64.318 63.200 0.089 0.000 1.122 203 S HN 0.673 nan 8.310 nan 0.000 0.462 204 R N 1.274 121.939 120.500 0.275 0.000 2.734 204 R HA 0.145 4.485 4.340 -0.000 0.000 0.266 204 R C 1.069 177.562 176.300 0.322 0.000 1.044 204 R CA 0.083 56.328 56.100 0.243 0.000 1.128 204 R CB -0.560 29.852 30.300 0.188 0.000 1.010 204 R HN 0.747 nan 8.270 nan 0.000 0.461 205 T N 1.017 115.693 114.554 0.203 0.000 2.788 205 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 205 T C 1.755 176.567 174.700 0.186 0.000 1.044 205 T CA 2.172 64.376 62.100 0.172 0.000 1.139 205 T CB -0.229 68.653 68.868 0.023 0.000 0.867 205 T HN 0.783 nan 8.240 nan 0.000 0.454 206 T N 1.010 115.635 114.554 0.118 0.000 2.977 206 T HA -0.075 4.275 4.350 -0.000 0.000 0.271 206 T C 1.553 176.296 174.700 0.072 0.000 1.105 206 T CA 0.835 62.979 62.100 0.073 0.000 1.116 206 T CB -0.256 68.645 68.868 0.055 0.000 0.878 206 T HN 0.266 nan 8.240 nan 0.000 0.509 207 N N 0.020 118.789 118.700 0.115 0.000 2.353 207 N HA 0.230 4.970 4.740 -0.000 0.000 0.185 207 N C 0.837 176.319 175.510 -0.047 0.000 1.098 207 N CA 0.025 53.093 53.050 0.030 0.000 0.872 207 N CB -0.341 38.150 38.487 0.006 0.000 0.970 207 N HN 0.387 nan 8.380 nan 0.000 0.467 208 F N 1.672 121.593 119.950 -0.049 0.000 2.325 208 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 208 F C 2.295 178.016 175.800 -0.133 0.000 1.090 208 F CA 0.584 58.544 58.000 -0.067 0.000 1.392 208 F CB -0.160 38.809 39.000 -0.051 0.000 1.053 208 F HN 0.031 nan 8.300 nan 0.000 0.521 209 A N -0.016 122.747 122.820 -0.095 0.000 1.898 209 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 209 A C 2.546 180.069 177.584 -0.102 0.000 1.181 209 A CA 1.725 53.618 52.037 -0.240 0.000 0.620 209 A CB -1.521 17.146 19.000 -0.555 0.000 0.819 209 A HN 0.381 nan 8.150 nan 0.000 0.442 210 G N -0.365 108.387 108.800 -0.080 0.000 2.421 210 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.217 210 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.217 210 G C 1.501 176.354 174.900 -0.079 0.000 1.143 210 G CA 0.957 46.025 45.100 -0.052 0.000 0.784 210 G HN 0.458 nan 8.290 nan 0.000 0.541 211 I N 0.218 120.705 120.570 -0.139 0.000 2.233 211 I HA -0.062 4.108 4.170 -0.000 0.000 0.243 211 I C 2.657 178.704 176.117 -0.116 0.000 1.093 211 I CA 0.698 61.882 61.300 -0.192 0.000 1.380 211 I CB -0.170 37.575 38.000 -0.425 0.000 1.067 211 I HN 0.122 nan 8.210 nan 0.000 0.413 212 L N 0.216 121.401 121.223 -0.064 0.000 2.056 212 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 212 L C 2.834 179.681 176.870 -0.038 0.000 1.078 212 L CA 1.667 56.492 54.840 -0.025 0.000 0.749 212 L CB -0.657 41.408 42.059 0.011 0.000 0.901 212 L HN 0.346 nan 8.230 nan 0.000 0.433 213 S N -0.046 115.634 115.700 -0.033 0.000 2.383 213 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 213 S C 1.612 176.198 174.600 -0.024 0.000 1.026 213 S CA 1.082 59.270 58.200 -0.019 0.000 0.981 213 S CB -0.022 63.182 63.200 0.007 0.000 0.818 213 S HN 0.595 nan 8.310 nan 0.000 0.472 214 Q N 0.306 120.086 119.800 -0.033 0.000 2.164 214 Q HA 0.437 4.777 4.340 -0.000 0.000 0.226 214 Q C 0.839 176.811 176.000 -0.046 0.000 0.813 214 Q CA -0.007 55.778 55.803 -0.031 0.000 0.978 214 Q CB 1.025 29.751 28.738 -0.021 0.000 1.149 214 Q HN 0.627 nan 8.270 nan 0.000 0.489 215 G N 1.809 110.570 108.800 -0.065 0.000 2.846 215 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.660 215 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.660 215 G C -0.559 174.277 174.900 -0.106 0.000 1.464 215 G CA -0.872 44.179 45.100 -0.082 0.000 0.891 215 G HN 0.191 nan 8.290 nan 0.000 0.552 216 L N 0.648 121.789 121.223 -0.137 0.000 2.455 216 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 216 L C 1.125 177.931 176.870 -0.108 0.000 1.174 216 L CA -0.065 54.668 54.840 -0.178 0.000 0.869 216 L CB 0.443 42.327 42.059 -0.292 0.000 1.130 216 L HN 0.732 nan 8.230 nan 0.000 0.474 217 R N 3.567 124.019 120.500 -0.081 0.000 2.919 217 R HA 0.744 5.084 4.340 -0.000 0.000 0.260 217 R C -0.963 175.331 176.300 -0.010 0.000 1.067 217 R CA -0.880 55.197 56.100 -0.038 0.000 1.003 217 R CB 1.239 31.525 30.300 -0.022 0.000 1.192 217 R HN 0.355 nan 8.270 nan 0.000 0.488 218 I N 1.259 121.828 120.570 -0.000 0.000 2.392 218 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 218 I C 0.416 176.524 176.117 -0.015 0.000 0.985 218 I CA -1.340 59.970 61.300 0.016 0.000 1.221 218 I CB 1.795 39.804 38.000 0.015 0.000 1.366 218 I HN 0.769 nan 8.210 nan 0.000 0.467 219 A N 8.024 130.825 122.820 -0.033 0.000 2.555 219 A HA 0.251 4.571 4.320 -0.000 0.000 0.233 219 A C -2.198 175.259 177.584 -0.211 0.000 1.060 219 A CA -0.512 51.440 52.037 -0.142 0.000 0.759 219 A CB -0.720 18.094 19.000 -0.310 0.000 0.995 219 A HN 0.512 nan 8.150 nan 0.000 0.506 220 P HA 0.255 nan 4.420 nan 0.000 0.281 220 P C -2.255 174.894 177.300 -0.252 0.000 1.249 220 P CA -1.680 61.290 63.100 -0.216 0.000 0.810 220 P CB 0.364 31.949 31.700 -0.191 0.000 1.008 221 P HA -0.243 nan 4.420 nan 0.000 0.217 221 P C 1.104 178.322 177.300 -0.136 0.000 1.158 221 P CA 1.849 64.873 63.100 -0.128 0.000 0.887 221 P CB -0.168 31.489 31.700 -0.072 0.000 0.792 222 E N -0.274 119.851 120.200 -0.124 0.000 2.265 222 E HA 0.014 4.363 4.350 -0.000 0.000 0.196 222 E C 1.045 177.568 176.600 -0.129 0.000 0.996 222 E CA 0.656 57.013 56.400 -0.071 0.000 0.832 222 E CB -0.820 28.892 29.700 0.020 0.000 0.756 222 E HN 0.245 nan 8.360 nan 0.000 0.491 223 A N 2.302 124.886 122.820 -0.393 0.000 2.511 223 A HA 0.228 4.548 4.320 -0.000 0.000 0.242 223 A C -2.262 175.220 177.584 -0.170 0.000 1.069 223 A CA -1.264 50.484 52.037 -0.481 0.000 0.763 223 A CB -0.062 18.492 19.000 -0.744 0.000 1.001 223 A HN -0.087 nan 8.150 nan 0.000 0.498 224 P HA 0.095 nan 4.420 nan 0.000 0.271 224 P C 0.851 178.155 177.300 0.007 0.000 1.218 224 P CA -0.319 62.794 63.100 0.021 0.000 0.780 224 P CB 0.890 32.636 31.700 0.077 0.000 0.901 225 V N 1.921 121.810 119.914 -0.043 0.000 3.041 225 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 225 V C 0.318 176.444 176.094 0.054 0.000 1.105 225 V CA 1.322 63.547 62.300 -0.125 0.000 1.125 225 V CB -1.030 30.625 31.823 -0.280 0.000 0.730 225 V HN 0.629 nan 8.190 nan 0.000 0.479 226 T N 0.318 114.946 114.554 0.123 0.000 2.934 226 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 226 T C 1.219 176.001 174.700 0.138 0.000 1.042 226 T CA 0.438 62.624 62.100 0.142 0.000 1.145 226 T CB 0.777 69.696 68.868 0.085 0.000 0.982 226 T HN 0.840 nan 8.240 nan 0.000 0.544 227 G N 1.789 110.634 108.800 0.076 0.000 2.397 227 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.211 227 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.211 227 G C -0.110 174.689 174.900 -0.167 0.000 1.077 227 G CA -0.566 44.486 45.100 -0.080 0.000 0.649 227 G HN 0.734 nan 8.290 nan 0.000 0.511 228 Y N 2.472 122.736 120.300 -0.060 0.000 2.613 228 Y HA 0.563 5.113 4.550 -0.000 0.000 0.354 228 Y C 2.138 178.086 175.900 0.080 0.000 1.063 228 Y CA -0.009 58.068 58.100 -0.037 0.000 1.384 228 Y CB 0.350 38.807 38.460 -0.006 0.000 1.199 228 Y HN 0.198 nan 8.280 nan 0.000 0.517 229 M N 1.046 120.732 119.600 0.143 0.000 2.144 229 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 229 M C 0.119 176.310 176.300 -0.180 0.000 1.067 229 M CA 1.998 57.257 55.300 -0.070 0.000 1.095 229 M CB -0.129 32.297 32.600 -0.289 0.000 1.365 229 M HN 0.570 nan 8.290 nan 0.000 0.406 230 F N 0.287 120.541 119.950 0.506 0.000 2.879 230 F HA 0.472 4.999 4.527 -0.000 0.000 0.354 230 F C 0.949 177.023 175.800 0.458 0.000 1.291 230 F CA -0.158 58.093 58.000 0.418 0.000 1.238 230 F CB -0.118 39.051 39.000 0.283 0.000 1.005 230 F HN 0.242 nan 8.300 nan 0.000 0.508 231 G N 1.039 110.130 108.800 0.486 0.000 2.828 231 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.463 231 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.463 231 G C -0.471 174.648 174.900 0.366 0.000 1.394 231 G CA -1.136 44.138 45.100 0.289 0.000 0.862 231 G HN 0.232 nan 8.290 nan 0.000 0.540 232 K N 1.221 121.692 120.400 0.117 0.000 2.278 232 K HA 0.508 4.828 4.320 -0.000 0.000 0.289 232 K C 0.770 177.517 176.600 0.245 0.000 1.080 232 K CA 0.497 56.791 56.287 0.013 0.000 0.934 232 K CB 0.693 33.045 32.500 -0.247 0.000 1.093 232 K HN 1.070 nan 8.250 nan 0.000 0.459 233 G N 2.264 111.217 108.800 0.255 0.000 2.815 233 G HA2 0.498 4.458 3.960 -0.000 0.000 0.305 233 G HA3 0.498 4.458 3.960 -0.000 0.000 0.305 233 G C -1.099 173.817 174.900 0.027 0.000 1.277 233 G CA -0.863 44.183 45.100 -0.091 0.000 0.795 233 G HN 0.367 nan 8.290 nan 0.000 0.528 234 I N 0.754 121.217 120.570 -0.179 0.000 2.354 234 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 234 I C -1.127 174.836 176.117 -0.257 0.000 0.989 234 I CA -0.634 60.593 61.300 -0.122 0.000 1.188 234 I CB 1.377 39.291 38.000 -0.144 0.000 1.342 234 I HN 0.254 nan 8.210 nan 0.000 0.457 235 Y N 5.845 125.941 120.300 -0.340 0.000 2.342 235 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 235 Y C -0.307 175.345 175.900 -0.413 0.000 1.067 235 Y CA -0.613 57.347 58.100 -0.233 0.000 1.128 235 Y CB 1.163 39.541 38.460 -0.137 0.000 1.200 235 Y HN 0.316 nan 8.280 nan 0.000 0.464 236 F N 0.494 120.635 119.950 0.319 0.000 2.640 236 F HA 0.865 5.391 4.527 -0.000 0.000 0.324 236 F C -0.183 175.856 175.800 0.399 0.000 1.077 236 F CA -1.230 56.977 58.000 0.346 0.000 0.965 236 F CB 1.700 40.871 39.000 0.284 0.000 1.351 236 F HN 0.471 nan 8.300 nan 0.000 0.487 237 A N 0.025 123.222 122.820 0.629 0.000 2.469 237 A HA 0.603 4.922 4.320 -0.000 0.000 0.299 237 A C -0.937 177.017 177.584 0.616 0.000 1.098 237 A CA -0.592 51.778 52.037 0.554 0.000 0.737 237 A CB 1.122 20.347 19.000 0.375 0.000 1.312 237 A HN 0.758 nan 8.150 nan 0.000 0.414 238 D N -0.293 120.465 120.400 0.597 0.000 2.369 238 D HA 0.191 4.830 4.640 -0.000 0.000 0.211 238 D C -0.050 176.611 176.300 0.603 0.000 1.077 238 D CA 0.381 54.728 54.000 0.579 0.000 0.842 238 D CB 0.044 41.152 40.800 0.513 0.000 0.947 238 D HN 0.368 nan 8.370 nan 0.000 0.509 239 M N 0.793 120.667 119.600 0.457 0.000 2.151 239 M HA 0.174 4.654 4.480 -0.000 0.000 0.290 239 M C 0.528 176.715 176.300 -0.188 0.000 0.965 239 M CA -0.752 54.662 55.300 0.191 0.000 0.930 239 M CB 3.151 35.807 32.600 0.093 0.000 1.560 239 M HN -0.263 nan 8.290 nan 0.000 0.438 240 V N 2.209 121.750 119.914 -0.622 0.000 2.527 240 V HA -0.249 3.871 4.120 -0.000 0.000 0.255 240 V C 2.009 177.778 176.094 -0.543 0.000 1.081 240 V CA 2.604 64.211 62.300 -1.155 0.000 1.092 240 V CB 0.107 31.105 31.823 -1.375 0.000 0.673 240 V HN 1.006 nan 8.190 nan 0.000 0.470 241 S N -0.671 114.814 115.700 -0.358 0.000 2.382 241 S HA -0.218 4.251 4.470 -0.000 0.000 0.228 241 S C 1.904 176.255 174.600 -0.415 0.000 1.027 241 S CA 2.015 60.046 58.200 -0.282 0.000 0.991 241 S CB -0.239 62.797 63.200 -0.274 0.000 0.823 241 S HN 0.700 nan 8.310 nan 0.000 0.469 242 K N 1.040 121.097 120.400 -0.572 0.000 2.076 242 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 242 K C 2.188 178.745 176.600 -0.071 0.000 1.051 242 K CA 1.418 57.490 56.287 -0.357 0.000 0.949 242 K CB -0.651 31.706 32.500 -0.238 0.000 0.726 242 K HN 0.101 nan 8.250 nan 0.000 0.443 243 S N 0.182 115.860 115.700 -0.037 0.000 2.371 243 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 243 S C 1.894 176.513 174.600 0.031 0.000 1.029 243 S CA 0.921 59.184 58.200 0.105 0.000 0.978 243 S CB -0.400 62.869 63.200 0.116 0.000 0.833 243 S HN 0.513 nan 8.310 nan 0.000 0.466 244 A N 2.099 124.852 122.820 -0.111 0.000 2.139 244 A HA -0.119 4.200 4.320 -0.000 0.000 0.221 244 A C 1.627 179.190 177.584 -0.035 0.000 1.159 244 A CA 1.261 53.285 52.037 -0.022 0.000 0.662 244 A CB -0.504 18.464 19.000 -0.053 0.000 0.796 244 A HN 0.427 nan 8.150 nan 0.000 0.463 245 N N -1.517 117.071 118.700 -0.187 0.000 2.521 245 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 245 N C 0.212 175.244 175.510 -0.798 0.000 1.146 245 N CA 0.736 53.535 53.050 -0.419 0.000 0.893 245 N CB -0.197 38.006 38.487 -0.474 0.000 0.975 245 N HN 0.677 nan 8.380 nan 0.000 0.451 246 Y N -1.209 118.884 120.300 -0.346 0.000 2.458 246 Y HA 0.174 4.724 4.550 -0.000 0.000 0.256 246 Y C 1.850 177.549 175.900 -0.336 0.000 1.159 246 Y CA -0.393 57.446 58.100 -0.436 0.000 1.261 246 Y CB -0.061 38.265 38.460 -0.224 0.000 1.119 246 Y HN 0.049 nan 8.280 nan 0.000 0.524 247 C N -1.257 117.936 119.300 -0.178 0.000 2.514 247 C HA -0.017 4.443 4.460 -0.000 0.000 0.271 247 C C 0.278 175.195 174.990 -0.120 0.000 1.399 247 C CA 0.223 59.197 59.018 -0.073 0.000 1.765 247 C CB -1.837 25.845 27.740 -0.097 0.000 1.893 247 C HN 0.616 nan 8.230 nan 0.000 0.531 248 H N 1.794 120.772 119.070 -0.153 0.000 2.542 248 H HA -0.134 4.422 4.556 -0.000 0.000 0.313 248 H C 0.465 175.653 175.328 -0.232 0.000 0.960 248 H CA 0.789 56.736 56.048 -0.169 0.000 1.032 248 H CB -1.196 28.511 29.762 -0.092 0.000 1.620 248 H HN 0.635 nan 8.280 nan 0.000 0.346 249 T N -1.078 113.297 114.554 -0.298 0.000 2.950 249 T HA 0.818 5.168 4.350 -0.000 0.000 0.288 249 T C 0.373 174.983 174.700 -0.151 0.000 1.035 249 T CA -0.377 61.543 62.100 -0.301 0.000 1.028 249 T CB 2.866 71.310 68.868 -0.705 0.000 1.109 249 T HN 0.584 nan 8.240 nan 0.000 0.514 250 S N -0.094 115.526 115.700 -0.132 0.000 2.705 250 S HA 0.356 4.826 4.470 -0.000 0.000 0.280 250 S C 0.655 175.119 174.600 -0.227 0.000 1.174 250 S CA -0.777 57.175 58.200 -0.413 0.000 0.823 250 S CB 1.590 64.610 63.200 -0.301 0.000 1.162 250 S HN 0.697 nan 8.310 nan 0.000 0.487 251 Q N 0.406 119.968 119.800 -0.397 0.000 2.439 251 Q HA 0.140 4.480 4.340 -0.000 0.000 0.211 251 Q C 1.651 177.648 176.000 -0.004 0.000 0.978 251 Q CA 2.068 57.846 55.803 -0.042 0.000 0.897 251 Q CB -0.949 27.751 28.738 -0.063 0.000 0.956 251 Q HN 0.905 nan 8.270 nan 0.000 0.483 252 G N -0.700 108.063 108.800 -0.061 0.000 2.408 252 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 252 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 252 G C -0.013 174.877 174.900 -0.017 0.000 1.156 252 G CA 0.599 45.675 45.100 -0.040 0.000 0.793 252 G HN 0.368 nan 8.290 nan 0.000 0.535 253 D N -0.779 119.610 120.400 -0.017 0.000 2.517 253 D HA 0.252 4.891 4.640 -0.000 0.000 0.263 253 D C -1.831 174.477 176.300 0.012 0.000 1.233 253 D CA -1.642 52.355 54.000 -0.006 0.000 0.849 253 D CB 1.509 42.289 40.800 -0.032 0.000 1.261 253 D HN 0.031 nan 8.370 nan 0.000 0.516 254 P HA 0.044 nan 4.420 nan 0.000 0.239 254 P C 0.659 178.033 177.300 0.124 0.000 1.184 254 P CA 0.151 63.351 63.100 0.166 0.000 0.760 254 P CB 0.453 32.268 31.700 0.192 0.000 0.884 255 I N -0.337 120.270 120.570 0.061 0.000 2.354 255 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 255 I C -0.437 175.696 176.117 0.026 0.000 0.989 255 I CA -0.667 60.678 61.300 0.075 0.000 1.188 255 I CB 1.540 39.569 38.000 0.047 0.000 1.342 255 I HN -0.120 nan 8.210 nan 0.000 0.457 256 G N 6.946 115.798 108.800 0.087 0.000 2.725 256 G HA2 0.674 4.634 3.960 -0.000 0.000 0.288 256 G HA3 0.674 4.634 3.960 -0.000 0.000 0.288 256 G C -1.740 173.170 174.900 0.018 0.000 1.399 256 G CA -0.810 44.307 45.100 0.028 0.000 0.859 256 G HN 0.584 nan 8.290 nan 0.000 0.479 257 L N -0.015 121.154 121.223 -0.090 0.000 2.342 257 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 257 L C -0.584 176.284 176.870 -0.004 0.000 1.008 257 L CA -0.883 53.823 54.840 -0.223 0.000 0.818 257 L CB 2.350 43.913 42.059 -0.827 0.000 1.296 257 L HN 0.513 nan 8.230 nan 0.000 0.427 258 I N 1.686 122.336 120.570 0.134 0.000 2.692 258 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 258 I C -1.362 175.039 176.117 0.474 0.000 1.200 258 I CA -0.396 61.115 61.300 0.352 0.000 1.036 258 I CB 1.882 40.011 38.000 0.216 0.000 1.258 258 I HN 0.479 nan 8.210 nan 0.000 0.421 259 L N 6.736 128.306 121.223 0.579 0.000 2.375 259 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 259 L C -0.867 176.275 176.870 0.454 0.000 1.058 259 L CA -0.720 54.419 54.840 0.498 0.000 0.803 259 L CB 1.447 43.770 42.059 0.439 0.000 1.212 259 L HN 0.472 nan 8.230 nan 0.000 0.451 260 L N 1.192 122.590 121.223 0.292 0.000 2.377 260 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 260 L C -0.188 176.722 176.870 0.066 0.000 0.991 260 L CA -0.301 54.604 54.840 0.108 0.000 0.851 260 L CB 1.592 43.708 42.059 0.095 0.000 1.218 260 L HN 0.681 nan 8.230 nan 0.000 0.420 261 G N 1.806 110.600 108.800 -0.011 0.000 2.452 261 G HA2 0.397 4.357 3.960 -0.000 0.000 0.324 261 G HA3 0.397 4.357 3.960 -0.000 0.000 0.324 261 G C -1.114 173.607 174.900 -0.298 0.000 1.214 261 G CA -0.369 44.641 45.100 -0.150 0.000 0.947 261 G HN 0.569 nan 8.290 nan 0.000 0.478 262 E N 0.844 120.849 120.200 -0.325 0.000 2.105 262 E HA 0.368 4.717 4.350 -0.000 0.000 0.285 262 E C -0.442 175.940 176.600 -0.364 0.000 1.055 262 E CA -0.631 55.583 56.400 -0.311 0.000 0.843 262 E CB 1.333 30.864 29.700 -0.282 0.000 1.067 262 E HN 0.385 nan 8.360 nan 0.000 0.398 263 V N 2.811 122.520 119.914 -0.341 0.000 2.417 263 V HA 0.695 4.815 4.120 -0.000 0.000 0.291 263 V C -0.215 175.824 176.094 -0.092 0.000 1.024 263 V CA -0.424 61.703 62.300 -0.287 0.000 0.861 263 V CB 1.195 32.668 31.823 -0.584 0.000 0.985 263 V HN 0.741 nan 8.190 nan 0.000 0.436 264 A N 6.250 129.116 122.820 0.078 0.000 2.797 264 A HA 0.472 4.791 4.320 -0.000 0.000 0.296 264 A C 0.890 178.482 177.584 0.013 0.000 1.580 264 A CA -0.275 51.800 52.037 0.062 0.000 1.277 264 A CB -0.396 18.663 19.000 0.099 0.000 1.101 264 A HN 1.075 nan 8.150 nan 0.000 0.562 265 L N 2.441 123.638 121.223 -0.044 0.000 2.109 265 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 265 L C 1.950 178.826 176.870 0.009 0.000 1.086 265 L CA 1.039 55.871 54.840 -0.013 0.000 0.760 265 L CB -0.886 41.146 42.059 -0.044 0.000 0.910 265 L HN 0.954 nan 8.230 nan 0.000 0.437 266 G N 0.237 108.956 108.800 -0.135 0.000 2.552 266 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 266 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 266 G C -0.134 174.625 174.900 -0.236 0.000 1.234 266 G CA -0.240 44.721 45.100 -0.231 0.000 0.944 266 G HN 0.297 nan 8.290 nan 0.000 0.568 267 N N 1.193 119.929 118.700 0.060 0.000 2.442 267 N HA 0.364 5.104 4.740 -0.000 0.000 0.265 267 N C 0.418 175.970 175.510 0.070 0.000 1.138 267 N CA 0.306 53.405 53.050 0.081 0.000 0.956 267 N CB 0.626 39.185 38.487 0.121 0.000 1.067 267 N HN 0.441 nan 8.380 nan 0.000 0.474 268 M N 2.240 121.891 119.600 0.086 0.000 2.216 268 M HA 0.118 4.598 4.480 -0.000 0.000 0.356 268 M C -0.370 176.030 176.300 0.166 0.000 1.205 268 M CA -0.560 54.813 55.300 0.122 0.000 1.122 268 M CB 0.796 33.469 32.600 0.121 0.000 1.571 268 M HN 0.349 nan 8.290 nan 0.000 0.464 269 Y N 3.604 123.908 120.300 0.006 0.000 2.477 269 Y HA 0.254 4.804 4.550 -0.000 0.000 0.349 269 Y C -0.538 175.341 175.900 -0.035 0.000 0.977 269 Y CA -1.090 57.004 58.100 -0.009 0.000 1.214 269 Y CB 0.254 38.712 38.460 -0.003 0.000 1.124 269 Y HN 0.586 nan 8.280 nan 0.000 0.521 270 E N 7.201 127.369 120.200 -0.054 0.000 2.167 270 E HA 0.443 4.792 4.350 -0.000 0.000 0.284 270 E C -1.036 175.388 176.600 -0.294 0.000 1.016 270 E CA -0.328 55.970 56.400 -0.170 0.000 0.817 270 E CB 1.267 30.930 29.700 -0.062 0.000 1.080 270 E HN 0.584 nan 8.360 nan 0.000 0.397 271 L N 2.411 123.451 121.223 -0.305 0.000 2.333 271 L HA 0.423 4.763 4.340 -0.000 0.000 0.263 271 L C 0.645 177.445 176.870 -0.116 0.000 1.014 271 L CA -0.767 53.939 54.840 -0.224 0.000 0.820 271 L CB 1.680 43.646 42.059 -0.154 0.000 1.352 271 L HN 0.370 nan 8.230 nan 0.000 0.421 272 K N -0.851 119.452 120.400 -0.161 0.000 2.380 272 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 272 K C -0.486 176.034 176.600 -0.132 0.000 1.070 272 K CA 0.067 56.223 56.287 -0.218 0.000 1.040 272 K CB 0.513 32.758 32.500 -0.426 0.000 0.903 272 K HN 0.403 nan 8.250 nan 0.000 0.549 273 H N -0.859 118.295 119.070 0.141 0.000 2.865 273 H HA 0.422 4.978 4.556 -0.000 0.000 0.372 273 H C -0.602 174.736 175.328 0.017 0.000 1.173 273 H CA -1.655 54.435 56.048 0.070 0.000 1.147 273 H CB 1.207 30.980 29.762 0.017 0.000 1.805 273 H HN 0.045 nan 8.280 nan 0.000 0.553 274 A N 1.089 123.870 122.820 -0.064 0.000 2.586 274 A HA 0.319 4.639 4.320 -0.000 0.000 0.231 274 A C 0.388 177.873 177.584 -0.165 0.000 1.055 274 A CA 0.902 52.706 52.037 -0.388 0.000 0.756 274 A CB -0.031 18.808 19.000 -0.268 0.000 0.988 274 A HN 0.549 nan 8.150 nan 0.000 0.509 275 S N 1.147 116.772 115.700 -0.124 0.000 2.481 275 S HA 0.356 4.826 4.470 -0.000 0.000 0.262 275 S C -1.271 173.481 174.600 0.253 0.000 1.061 275 S CA -0.753 57.490 58.200 0.072 0.000 1.039 275 S CB -0.106 63.202 63.200 0.180 0.000 1.170 275 S HN 0.757 nan 8.310 nan 0.000 0.437 276 H N 4.743 123.869 119.070 0.094 0.000 2.975 276 H HA 0.341 4.896 4.556 -0.000 0.000 0.303 276 H C 1.123 176.507 175.328 0.092 0.000 1.023 276 H CA 0.462 56.574 56.048 0.106 0.000 1.473 276 H CB 0.156 29.957 29.762 0.065 0.000 1.498 276 H HN 0.728 nan 8.280 nan 0.000 0.549 277 I N -1.136 119.551 120.570 0.195 0.000 3.738 277 I HA 0.205 4.374 4.170 -0.000 0.000 0.250 277 I C 1.460 177.512 176.117 -0.109 0.000 1.117 277 I CA -0.095 61.236 61.300 0.053 0.000 1.624 277 I CB -0.096 37.947 38.000 0.072 0.000 1.637 277 I HN 0.393 nan 8.210 nan 0.000 0.431 278 S N 0.474 115.945 115.700 -0.382 0.000 1.703 278 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 278 S C 0.422 174.755 174.600 -0.445 0.000 0.865 278 S CA 2.035 59.926 58.200 -0.515 0.000 1.462 278 S CB -1.462 61.653 63.200 -0.141 0.000 1.879 278 S HN 0.757 nan 8.310 nan 0.000 0.532 279 K N 2.492 122.753 120.400 -0.232 0.000 2.266 279 K HA 0.519 4.839 4.320 -0.000 0.000 0.274 279 K C -0.462 176.051 176.600 -0.144 0.000 1.090 279 K CA -0.578 55.622 56.287 -0.144 0.000 0.925 279 K CB 0.814 33.269 32.500 -0.075 0.000 1.225 279 K HN 0.177 nan 8.250 nan 0.000 0.458 280 L N 3.366 124.499 121.223 -0.151 0.000 2.466 280 L HA 0.374 4.713 4.340 -0.000 0.000 0.257 280 L C -1.924 174.827 176.870 -0.200 0.000 1.189 280 L CA -2.279 52.473 54.840 -0.146 0.000 0.813 280 L CB -0.423 41.590 42.059 -0.077 0.000 1.118 280 L HN 0.497 nan 8.230 nan 0.000 0.471 281 P HA 0.132 nan 4.420 nan 0.000 0.275 281 P C -0.839 176.318 177.300 -0.237 0.000 1.228 281 P CA -0.568 62.332 63.100 -0.332 0.000 0.786 281 P CB 0.354 31.723 31.700 -0.551 0.000 0.927 282 K N 1.975 122.276 120.400 -0.166 0.000 2.466 282 K HA 0.186 4.506 4.320 -0.000 0.000 0.278 282 K C 1.378 177.883 176.600 -0.157 0.000 1.048 282 K CA 1.042 57.252 56.287 -0.129 0.000 1.088 282 K CB -0.943 31.509 32.500 -0.080 0.000 0.884 282 K HN 0.884 nan 8.250 nan 0.000 0.478 283 G N 2.025 110.701 108.800 -0.206 0.000 2.232 283 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.226 283 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.226 283 G C -0.175 174.482 174.900 -0.406 0.000 0.996 283 G CA -0.246 44.716 45.100 -0.229 0.000 0.626 283 G HN 0.423 nan 8.290 nan 0.000 0.509 284 K N 0.716 120.876 120.400 -0.401 0.000 2.156 284 K HA 0.665 4.985 4.320 -0.000 0.000 0.271 284 K C 0.292 176.647 176.600 -0.407 0.000 0.995 284 K CA -0.634 55.468 56.287 -0.309 0.000 0.890 284 K CB 1.013 33.399 32.500 -0.191 0.000 1.073 284 K HN 0.394 nan 8.250 nan 0.000 0.454 285 H N -1.137 117.990 119.070 0.094 0.000 3.058 285 H HA 0.175 4.730 4.556 -0.000 0.000 0.266 285 H C 0.028 175.456 175.328 0.166 0.000 1.135 285 H CA -0.070 56.052 56.048 0.124 0.000 1.174 285 H CB 0.903 30.731 29.762 0.111 0.000 1.581 285 H HN 0.649 nan 8.280 nan 0.000 0.553 286 S N -0.677 115.172 115.700 0.248 0.000 2.636 286 S HA 0.482 4.952 4.470 -0.000 0.000 0.268 286 S C -1.117 173.627 174.600 0.240 0.000 1.159 286 S CA -0.822 57.532 58.200 0.256 0.000 0.815 286 S CB 2.260 65.569 63.200 0.182 0.000 1.130 286 S HN -0.114 nan 8.310 nan 0.000 0.471 287 V N 1.229 121.260 119.914 0.194 0.000 2.628 287 V HA 0.716 4.835 4.120 -0.000 0.000 0.306 287 V C -0.460 175.562 176.094 -0.121 0.000 1.045 287 V CA -0.617 61.709 62.300 0.043 0.000 0.905 287 V CB 1.811 33.636 31.823 0.003 0.000 0.997 287 V HN 0.993 nan 8.190 nan 0.000 0.436 288 K N 3.299 123.571 120.400 -0.213 0.000 2.483 288 K HA 0.623 4.943 4.320 -0.000 0.000 0.256 288 K C -0.007 176.325 176.600 -0.447 0.000 0.961 288 K CA -0.419 55.677 56.287 -0.319 0.000 0.873 288 K CB 1.304 33.721 32.500 -0.139 0.000 1.107 288 K HN 0.840 nan 8.250 nan 0.000 0.432 289 G N 5.331 113.794 108.800 -0.560 0.000 2.365 289 G HA2 0.253 4.213 3.960 -0.000 0.000 0.293 289 G HA3 0.253 4.213 3.960 -0.000 0.000 0.293 289 G C -0.103 174.696 174.900 -0.169 0.000 1.128 289 G CA -0.658 44.207 45.100 -0.392 0.000 0.971 289 G HN 0.600 nan 8.290 nan 0.000 0.422 290 L N 2.868 124.031 121.223 -0.100 0.000 2.418 290 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 290 L C 1.233 178.109 176.870 0.010 0.000 1.135 290 L CA -0.293 54.516 54.840 -0.050 0.000 0.870 290 L CB 0.538 42.566 42.059 -0.050 0.000 1.154 290 L HN 0.537 nan 8.230 nan 0.000 0.462 291 G N 2.254 111.069 108.800 0.025 0.000 2.491 291 G HA2 0.346 4.305 3.960 -0.000 0.000 0.327 291 G HA3 0.346 4.305 3.960 -0.000 0.000 0.327 291 G C 0.414 175.324 174.900 0.017 0.000 1.189 291 G CA -0.610 44.515 45.100 0.042 0.000 0.956 291 G HN 0.675 nan 8.290 nan 0.000 0.491 292 K N -0.786 119.603 120.400 -0.018 0.000 2.288 292 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 292 K C 0.335 176.919 176.600 -0.026 0.000 1.048 292 K CA 0.859 57.130 56.287 -0.026 0.000 0.956 292 K CB 0.092 32.563 32.500 -0.048 0.000 0.746 292 K HN 0.357 nan 8.250 nan 0.000 0.461 293 T N 0.674 115.206 114.554 -0.037 0.000 2.824 293 T HA 0.251 4.601 4.350 -0.000 0.000 0.282 293 T C -0.541 174.233 174.700 0.123 0.000 0.993 293 T CA -0.557 61.555 62.100 0.020 0.000 0.967 293 T CB 2.284 71.132 68.868 -0.033 0.000 0.960 293 T HN -0.054 nan 8.240 nan 0.000 0.441 294 T N 2.756 117.389 114.554 0.132 0.000 2.906 294 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 294 T C -2.936 171.866 174.700 0.170 0.000 1.075 294 T CA -2.377 59.824 62.100 0.167 0.000 1.005 294 T CB 1.559 70.505 68.868 0.129 0.000 1.136 294 T HN 0.172 nan 8.240 nan 0.000 0.498 295 P HA 0.262 nan 4.420 nan 0.000 0.279 295 P C -0.966 176.407 177.300 0.121 0.000 1.239 295 P CA -0.365 62.839 63.100 0.174 0.000 0.789 295 P CB 0.357 32.184 31.700 0.211 0.000 0.933 296 D N 4.377 124.836 120.400 0.098 0.000 2.455 296 D HA -0.048 4.592 4.640 -0.000 0.000 0.265 296 D C -1.302 175.034 176.300 0.060 0.000 1.284 296 D CA -1.160 52.882 54.000 0.070 0.000 0.944 296 D CB 0.204 41.038 40.800 0.058 0.000 1.121 296 D HN 0.161 nan 8.370 nan 0.000 0.525 297 P HA -0.173 nan 4.420 nan 0.000 0.217 297 P C 1.271 178.588 177.300 0.029 0.000 1.148 297 P CA 1.218 64.345 63.100 0.044 0.000 0.828 297 P CB 0.028 31.755 31.700 0.045 0.000 0.783 298 S N -0.731 114.985 115.700 0.028 0.000 2.447 298 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 298 S C 1.906 176.515 174.600 0.014 0.000 1.006 298 S CA 0.998 59.210 58.200 0.019 0.000 0.957 298 S CB -1.141 62.070 63.200 0.020 0.000 0.773 298 S HN 0.144 nan 8.310 nan 0.000 0.507 299 A N 1.309 124.140 122.820 0.018 0.000 2.275 299 A HA 0.278 4.598 4.320 -0.000 0.000 0.212 299 A C 0.601 178.180 177.584 -0.009 0.000 1.201 299 A CA -0.514 51.529 52.037 0.011 0.000 0.843 299 A CB -0.589 18.428 19.000 0.027 0.000 0.873 299 A HN 0.608 nan 8.150 nan 0.000 0.492 300 N N -0.146 118.547 118.700 -0.011 0.000 2.412 300 N HA 0.261 5.001 4.740 -0.000 0.000 0.254 300 N C -0.871 174.609 175.510 -0.049 0.000 1.232 300 N CA 0.238 53.266 53.050 -0.038 0.000 0.880 300 N CB 0.433 38.906 38.487 -0.023 0.000 1.076 300 N HN 0.202 nan 8.380 nan 0.000 0.458 301 I N 0.285 120.806 120.570 -0.083 0.000 3.206 301 I HA 0.408 4.578 4.170 -0.000 0.000 0.313 301 I C 0.001 176.067 176.117 -0.084 0.000 1.103 301 I CA -0.304 60.951 61.300 -0.076 0.000 0.985 301 I CB 2.081 40.030 38.000 -0.085 0.000 1.240 301 I HN 0.589 nan 8.210 nan 0.000 0.464 302 S N 2.778 118.439 115.700 -0.065 0.000 2.880 302 S HA 0.973 5.443 4.470 -0.000 0.000 0.308 302 S C -1.500 173.074 174.600 -0.044 0.000 1.195 302 S CA -0.797 57.369 58.200 -0.058 0.000 0.866 302 S CB 2.228 65.404 63.200 -0.039 0.000 1.254 302 S HN 1.131 nan 8.310 nan 0.000 0.571 303 L N -0.735 120.469 121.223 -0.031 0.000 4.834 303 L HA 0.372 4.712 4.340 -0.000 0.000 0.241 303 L C -0.477 176.389 176.870 -0.008 0.000 1.063 303 L CA 0.313 55.144 54.840 -0.016 0.000 0.963 303 L CB -0.261 41.791 42.059 -0.012 0.000 1.648 303 L HN 0.879 nan 8.230 nan 0.000 0.392 304 D N 2.859 123.259 120.400 -0.000 0.000 2.614 304 D HA -0.120 4.519 4.640 -0.000 0.000 0.182 304 D C 1.247 177.551 176.300 0.006 0.000 1.067 304 D CA 3.761 57.765 54.000 0.006 0.000 1.053 304 D CB -1.176 39.631 40.800 0.012 0.000 1.117 304 D HN 2.615 nan 8.370 nan 0.000 0.438 305 G N -2.128 106.672 108.800 -0.001 0.000 2.227 305 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.168 305 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.168 305 G C 0.049 174.943 174.900 -0.009 0.000 1.006 305 G CA 0.175 45.275 45.100 -0.000 0.000 0.684 305 G HN 1.015 nan 8.290 nan 0.000 0.489 306 V N 1.738 121.640 119.914 -0.020 0.000 2.406 306 V HA 0.482 4.602 4.120 -0.000 0.000 0.272 306 V C -0.150 175.900 176.094 -0.073 0.000 1.043 306 V CA -0.814 61.459 62.300 -0.045 0.000 0.915 306 V CB 1.448 33.244 31.823 -0.045 0.000 0.988 306 V HN 0.194 nan 8.190 nan 0.000 0.466 307 D N 3.480 123.825 120.400 -0.092 0.000 2.312 307 D HA 0.379 5.018 4.640 -0.000 0.000 0.252 307 D C -0.320 175.874 176.300 -0.176 0.000 1.150 307 D CA 0.126 54.059 54.000 -0.112 0.000 0.870 307 D CB 1.676 42.421 40.800 -0.091 0.000 1.153 307 D HN 0.342 nan 8.370 nan 0.000 0.457 308 V N 5.551 125.335 119.914 -0.216 0.000 2.293 308 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 308 V C -2.038 173.828 176.094 -0.380 0.000 1.021 308 V CA -1.453 60.615 62.300 -0.388 0.000 0.815 308 V CB 1.394 32.958 31.823 -0.431 0.000 1.025 308 V HN 0.435 nan 8.190 nan 0.000 0.448 309 P HA 0.143 nan 4.420 nan 0.000 0.220 309 P C 0.294 177.535 177.300 -0.099 0.000 1.806 309 P CA -0.262 62.758 63.100 -0.133 0.000 0.976 309 P CB 0.363 32.071 31.700 0.013 0.000 1.952 310 L N -1.637 119.458 121.223 -0.213 0.000 2.611 310 L HA 0.410 4.750 4.340 -0.000 0.000 0.229 310 L C 1.021 177.977 176.870 0.143 0.000 1.137 310 L CA -0.505 54.355 54.840 0.032 0.000 0.901 310 L CB -1.402 40.612 42.059 -0.076 0.000 1.098 310 L HN -0.050 nan 8.230 nan 0.000 0.456 311 G N -0.086 108.770 108.800 0.093 0.000 2.491 311 G HA2 0.222 4.181 3.960 -0.000 0.000 0.238 311 G HA3 0.222 4.181 3.960 -0.000 0.000 0.238 311 G C 0.011 174.989 174.900 0.129 0.000 1.277 311 G CA -0.087 45.068 45.100 0.092 0.000 0.851 311 G HN 0.161 nan 8.290 nan 0.000 0.573 312 T N 0.402 115.018 114.554 0.103 0.000 2.906 312 T HA 0.337 4.687 4.350 -0.000 0.000 0.320 312 T C 1.239 176.004 174.700 0.109 0.000 1.088 312 T CA 0.711 62.872 62.100 0.102 0.000 1.120 312 T CB 0.202 69.111 68.868 0.068 0.000 1.000 312 T HN 0.768 nan 8.240 nan 0.000 0.550 313 G N 3.445 112.315 108.800 0.116 0.000 2.334 313 G HA2 0.484 4.443 3.960 -0.000 0.000 0.261 313 G HA3 0.484 4.443 3.960 -0.000 0.000 0.261 313 G C -0.036 174.915 174.900 0.085 0.000 1.257 313 G CA -0.431 44.745 45.100 0.127 0.000 0.935 313 G HN 0.843 nan 8.290 nan 0.000 0.480 314 I N -0.280 120.339 120.570 0.082 0.000 3.436 314 I HA 0.755 4.924 4.170 -0.000 0.000 0.300 314 I C 0.190 176.335 176.117 0.046 0.000 1.131 314 I CA -1.312 60.020 61.300 0.053 0.000 1.001 314 I CB 2.146 40.175 38.000 0.048 0.000 1.305 314 I HN 0.361 nan 8.210 nan 0.000 0.494 315 S N 1.713 117.430 115.700 0.028 0.000 2.465 315 S HA 0.386 4.855 4.470 -0.000 0.000 0.279 315 S C 0.171 174.787 174.600 0.026 0.000 1.201 315 S CA -0.270 57.941 58.200 0.018 0.000 1.053 315 S CB 0.086 63.290 63.200 0.006 0.000 0.953 315 S HN 0.921 nan 8.310 nan 0.000 0.488 316 S N 4.095 119.812 115.700 0.028 0.000 2.617 316 S HA 0.327 4.797 4.470 -0.000 0.000 0.255 316 S C 1.564 176.178 174.600 0.022 0.000 1.318 316 S CA -0.031 58.188 58.200 0.032 0.000 0.978 316 S CB -0.009 63.212 63.200 0.035 0.000 0.961 316 S HN 0.992 nan 8.310 nan 0.000 0.582 317 G N -0.554 108.259 108.800 0.022 0.000 2.443 317 G HA2 0.144 4.104 3.960 -0.000 0.000 0.219 317 G HA3 0.144 4.104 3.960 -0.000 0.000 0.219 317 G C 0.409 175.316 174.900 0.012 0.000 1.131 317 G CA 0.794 45.904 45.100 0.016 0.000 0.775 317 G HN 1.212 nan 8.290 nan 0.000 0.547 318 V N -0.434 119.487 119.914 0.010 0.000 2.459 318 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 318 V C -0.012 176.089 176.094 0.011 0.000 1.029 318 V CA -0.655 61.649 62.300 0.008 0.000 0.874 318 V CB 1.489 33.311 31.823 -0.002 0.000 0.985 318 V HN 0.323 nan 8.190 nan 0.000 0.438 319 N N 0.683 119.392 118.700 0.015 0.000 2.159 319 N HA 0.056 4.796 4.740 -0.000 0.000 0.217 319 N C 0.521 176.052 175.510 0.035 0.000 1.223 319 N CA 0.213 53.273 53.050 0.017 0.000 0.896 319 N CB 0.133 38.625 38.487 0.009 0.000 1.064 319 N HN 0.750 nan 8.380 nan 0.000 0.518 320 D N -0.756 119.669 120.400 0.042 0.000 2.352 320 D HA -0.051 4.589 4.640 -0.000 0.000 0.232 320 D C 0.364 176.744 176.300 0.135 0.000 1.055 320 D CA 0.181 54.225 54.000 0.074 0.000 0.891 320 D CB 0.039 40.873 40.800 0.058 0.000 0.897 320 D HN 0.211 nan 8.370 nan 0.000 0.529 321 T N -0.847 113.764 114.554 0.095 0.000 2.913 321 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 321 T C 1.468 176.271 174.700 0.172 0.000 1.008 321 T CA -0.249 61.923 62.100 0.120 0.000 1.067 321 T CB 1.479 70.375 68.868 0.047 0.000 0.996 321 T HN 0.100 nan 8.240 nan 0.000 0.513 322 S N 3.757 119.611 115.700 0.257 0.000 2.446 322 S HA 0.127 4.597 4.470 -0.000 0.000 0.225 322 S C 0.777 175.449 174.600 0.119 0.000 1.016 322 S CA -0.140 58.158 58.200 0.162 0.000 0.943 322 S CB -0.277 63.016 63.200 0.154 0.000 0.786 322 S HN 0.498 nan 8.310 nan 0.000 0.508 323 L N 1.953 123.260 121.223 0.141 0.000 2.417 323 L HA 0.362 4.701 4.340 -0.000 0.000 0.268 323 L C 1.053 177.955 176.870 0.054 0.000 1.158 323 L CA -0.292 54.623 54.840 0.126 0.000 0.819 323 L CB 0.803 42.968 42.059 0.176 0.000 1.112 323 L HN 0.258 nan 8.230 nan 0.000 0.458 324 L N 2.729 123.958 121.223 0.011 0.000 2.357 324 L HA 0.258 4.598 4.340 -0.000 0.000 0.211 324 L C -0.220 176.462 176.870 -0.314 0.000 1.075 324 L CA 0.982 55.719 54.840 -0.170 0.000 0.830 324 L CB -0.040 41.874 42.059 -0.241 0.000 0.996 324 L HN 0.412 nan 8.230 nan 0.000 0.467 325 Y N -0.137 120.228 120.300 0.108 0.000 2.562 325 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 325 Y C 0.456 176.415 175.900 0.098 0.000 1.025 325 Y CA -1.407 56.761 58.100 0.114 0.000 1.082 325 Y CB 0.605 39.142 38.460 0.128 0.000 1.264 325 Y HN -0.084 nan 8.280 nan 0.000 0.478 326 N N 1.170 120.027 118.700 0.261 0.000 2.399 326 N HA 0.206 4.945 4.740 -0.000 0.000 0.250 326 N C -0.956 174.567 175.510 0.022 0.000 1.272 326 N CA -0.083 52.999 53.050 0.054 0.000 0.928 326 N CB 0.461 38.948 38.487 0.001 0.000 1.158 326 N HN 0.652 nan 8.380 nan 0.000 0.463 327 E N -0.307 119.743 120.200 -0.251 0.000 2.321 327 E HA 0.317 4.667 4.350 -0.000 0.000 0.278 327 E C -1.596 174.733 176.600 -0.451 0.000 0.902 327 E CA -0.442 55.885 56.400 -0.122 0.000 0.758 327 E CB 1.150 30.912 29.700 0.104 0.000 1.213 327 E HN 0.411 nan 8.360 nan 0.000 0.426 328 Y N 2.848 123.215 120.300 0.113 0.000 2.326 328 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 328 Y C -0.528 175.373 175.900 0.002 0.000 0.962 328 Y CA -0.828 57.309 58.100 0.062 0.000 1.167 328 Y CB 1.017 39.561 38.460 0.140 0.000 1.148 328 Y HN 0.323 nan 8.280 nan 0.000 0.463 329 I N 4.507 125.035 120.570 -0.070 0.000 2.433 329 I HA 0.573 4.743 4.170 -0.000 0.000 0.292 329 I C -0.604 175.319 176.117 -0.324 0.000 1.001 329 I CA -0.978 60.099 61.300 -0.371 0.000 1.119 329 I CB 1.749 39.322 38.000 -0.712 0.000 1.289 329 I HN 0.350 nan 8.210 nan 0.000 0.438 330 V N 2.699 122.393 119.914 -0.366 0.000 2.604 330 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 330 V C -0.620 175.187 176.094 -0.479 0.000 1.043 330 V CA -0.487 61.668 62.300 -0.242 0.000 0.888 330 V CB 1.348 33.171 31.823 -0.001 0.000 0.995 330 V HN 0.659 nan 8.190 nan 0.000 0.429 331 Y N 0.923 121.256 120.300 0.054 0.000 2.524 331 Y HA 0.482 5.031 4.550 -0.000 0.000 0.266 331 Y C 0.623 176.540 175.900 0.028 0.000 1.180 331 Y CA -0.461 57.664 58.100 0.043 0.000 1.244 331 Y CB 0.447 38.938 38.460 0.052 0.000 1.125 331 Y HN 0.724 nan 8.280 nan 0.000 0.524 332 D N 0.687 121.124 120.400 0.061 0.000 2.549 332 D HA 0.186 4.826 4.640 -0.000 0.000 0.251 332 D C 1.047 177.278 176.300 -0.115 0.000 1.153 332 D CA -0.425 53.566 54.000 -0.014 0.000 0.861 332 D CB 1.207 41.992 40.800 -0.026 0.000 1.207 332 D HN 0.290 nan 8.370 nan 0.000 0.543 333 I N 1.162 121.684 120.570 -0.081 0.000 2.623 333 I HA -0.141 4.029 4.170 -0.000 0.000 0.261 333 I C 1.535 177.568 176.117 -0.141 0.000 1.204 333 I CA 1.195 62.444 61.300 -0.085 0.000 1.444 333 I CB -0.154 37.815 38.000 -0.051 0.000 1.094 333 I HN 0.241 nan 8.210 nan 0.000 0.451 334 A N 0.394 123.054 122.820 -0.266 0.000 2.238 334 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 334 A C 2.074 179.313 177.584 -0.575 0.000 1.177 334 A CA 0.331 52.145 52.037 -0.371 0.000 0.804 334 A CB -0.442 18.329 19.000 -0.382 0.000 0.823 334 A HN 0.612 nan 8.150 nan 0.000 0.482 335 Q N -0.290 119.184 119.800 -0.543 0.000 2.415 335 Q HA 0.141 4.481 4.340 -0.000 0.000 0.206 335 Q C -0.719 175.286 176.000 0.008 0.000 0.946 335 Q CA 0.094 55.706 55.803 -0.318 0.000 0.951 335 Q CB 0.351 28.957 28.738 -0.220 0.000 1.026 335 Q HN 0.432 nan 8.270 nan 0.000 0.510 336 V N 0.949 120.835 119.914 -0.046 0.000 2.540 336 V HA 0.272 4.392 4.120 -0.000 0.000 0.302 336 V C -0.506 175.376 176.094 -0.354 0.000 1.035 336 V CA -0.905 61.297 62.300 -0.163 0.000 0.873 336 V CB 1.816 33.621 31.823 -0.029 0.000 0.992 336 V HN 0.145 nan 8.190 nan 0.000 0.428 337 N N 4.237 122.552 118.700 -0.641 0.000 2.623 337 N HA 0.441 5.181 4.740 -0.000 0.000 0.256 337 N C -0.905 174.366 175.510 -0.398 0.000 1.045 337 N CA -0.607 52.038 53.050 -0.676 0.000 0.863 337 N CB 0.915 38.637 38.487 -1.274 0.000 1.182 337 N HN 0.636 nan 8.380 nan 0.000 0.523 338 L N 3.724 124.805 121.223 -0.236 0.000 2.513 338 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 338 L C 1.325 178.083 176.870 -0.186 0.000 1.187 338 L CA 0.126 54.881 54.840 -0.141 0.000 0.895 338 L CB 0.561 42.583 42.059 -0.061 0.000 1.147 338 L HN 0.490 nan 8.230 nan 0.000 0.483 339 K N 3.052 123.323 120.400 -0.214 0.000 2.325 339 K HA 0.209 4.529 4.320 -0.000 0.000 0.203 339 K C -0.214 176.032 176.600 -0.590 0.000 1.128 339 K CA 0.791 56.804 56.287 -0.457 0.000 0.931 339 K CB 0.371 32.524 32.500 -0.579 0.000 1.125 339 K HN 0.319 nan 8.250 nan 0.000 0.487 340 Y N -0.248 120.083 120.300 0.052 0.000 2.605 340 Y HA 0.613 5.162 4.550 -0.000 0.000 0.343 340 Y C -0.630 175.379 175.900 0.181 0.000 1.036 340 Y CA -1.206 56.961 58.100 0.111 0.000 1.065 340 Y CB 1.987 40.493 38.460 0.076 0.000 1.288 340 Y HN -0.166 nan 8.280 nan 0.000 0.481 341 L N 2.227 123.707 121.223 0.428 0.000 2.470 341 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 341 L C -2.213 174.902 176.870 0.409 0.000 0.964 341 L CA -0.693 54.385 54.840 0.397 0.000 0.839 341 L CB 1.330 43.598 42.059 0.349 0.000 1.276 341 L HN 0.550 nan 8.230 nan 0.000 0.403 342 L N 4.516 125.913 121.223 0.290 0.000 2.334 342 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 342 L C -0.366 176.580 176.870 0.126 0.000 1.014 342 L CA -0.250 54.697 54.840 0.177 0.000 0.815 342 L CB 1.730 43.878 42.059 0.149 0.000 1.268 342 L HN 0.481 nan 8.230 nan 0.000 0.428 343 K N 3.213 123.669 120.400 0.094 0.000 2.293 343 K HA 0.713 5.033 4.320 -0.000 0.000 0.267 343 K C -1.625 174.971 176.600 -0.007 0.000 1.010 343 K CA -0.473 55.854 56.287 0.066 0.000 0.875 343 K CB 0.591 33.169 32.500 0.130 0.000 1.106 343 K HN 0.486 nan 8.250 nan 0.000 0.450 344 L N 3.195 124.406 121.223 -0.020 0.000 2.362 344 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 344 L C -0.244 176.593 176.870 -0.055 0.000 1.002 344 L CA -0.865 53.908 54.840 -0.112 0.000 0.818 344 L CB 1.635 43.524 42.059 -0.283 0.000 1.298 344 L HN 0.387 nan 8.230 nan 0.000 0.420 345 K N 1.870 122.195 120.400 -0.124 0.000 2.213 345 K HA 0.457 4.777 4.320 -0.000 0.000 0.270 345 K C -1.528 174.957 176.600 -0.193 0.000 1.002 345 K CA -0.502 55.753 56.287 -0.052 0.000 0.868 345 K CB 0.757 33.228 32.500 -0.049 0.000 1.093 345 K HN 0.368 nan 8.250 nan 0.000 0.454 346 F N 3.261 123.018 119.950 -0.323 0.000 2.371 346 F HA 0.239 4.766 4.527 -0.000 0.000 0.363 346 F C 0.495 175.974 175.800 -0.536 0.000 1.122 346 F CA -0.715 56.922 58.000 -0.604 0.000 1.129 346 F CB 0.756 39.195 39.000 -0.936 0.000 1.173 346 F HN 0.308 nan 8.300 nan 0.000 0.489 347 N N 4.922 123.461 118.700 -0.269 0.000 2.500 347 N HA 0.190 4.930 4.740 -0.000 0.000 0.236 347 N C -0.876 174.585 175.510 -0.083 0.000 1.022 347 N CA -0.299 52.689 53.050 -0.104 0.000 0.935 347 N CB 0.350 38.812 38.487 -0.042 0.000 1.147 347 N HN 0.273 nan 8.380 nan 0.000 0.512 348 F N 1.467 121.515 119.950 0.165 0.000 2.456 348 F HA 0.166 4.692 4.527 -0.000 0.000 0.358 348 F C 1.888 177.759 175.800 0.117 0.000 1.095 348 F CA -0.435 57.674 58.000 0.182 0.000 1.216 348 F CB 1.051 40.139 39.000 0.146 0.000 1.125 348 F HN 0.159 nan 8.300 nan 0.000 0.549 349 K N 1.113 121.671 120.400 0.263 0.000 2.097 349 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 349 K C 0.648 177.331 176.600 0.138 0.000 1.050 349 K CA 0.815 57.195 56.287 0.154 0.000 0.938 349 K CB -0.206 32.356 32.500 0.105 0.000 0.718 349 K HN 0.926 nan 8.250 nan 0.000 0.442 350 T N 0.000 114.651 114.554 0.161 0.000 3.816 350 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 350 T CA 0.000 62.162 62.100 0.104 0.000 1.349 350 T CB 0.000 68.922 68.868 0.090 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658