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 1uk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE VEMLDNLLDI 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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.503 32.500 0.004 0.000 1.064 2 S N 2.589 118.292 115.700 0.004 0.000 3.068 2 S HA -0.024 4.444 4.470 -0.004 0.000 0.358 2 S C 0.041 174.639 174.600 -0.004 0.000 1.007 2 S CA 1.368 59.569 58.200 0.002 0.000 1.853 2 S CB -1.029 62.168 63.200 -0.005 0.000 1.250 2 S HN 0.680 nan 8.310 nan 0.000 0.639 3 K N 2.054 122.455 120.400 0.001 0.000 7.912 3 K HA -0.260 4.058 4.320 -0.004 0.000 0.411 3 K C 0.504 177.092 176.600 -0.021 0.000 0.571 3 K CA 1.965 58.250 56.287 -0.003 0.000 1.414 3 K CB -1.533 30.971 32.500 0.006 0.000 0.802 3 K HN 0.523 nan 8.250 nan 0.000 1.004 4 L N 2.817 124.010 121.223 -0.051 0.000 2.529 4 L HA 0.020 4.358 4.340 -0.004 0.000 0.287 4 L C -1.520 175.316 176.870 -0.057 0.000 1.241 4 L CA -0.837 53.943 54.840 -0.100 0.000 0.857 4 L CB -0.995 40.944 42.059 -0.200 0.000 1.113 4 L HN 0.329 nan 8.230 nan 0.000 0.504 5 P HA -0.049 nan 4.420 nan 0.000 0.270 5 P C 0.549 177.850 177.300 0.001 0.000 1.216 5 P CA -0.112 62.980 63.100 -0.014 0.000 0.788 5 P CB 0.694 32.394 31.700 0.000 0.000 0.883 6 K N 1.371 121.779 120.400 0.015 0.000 2.067 6 K HA 0.005 4.323 4.320 -0.004 0.000 0.203 6 K C -0.879 175.761 176.600 0.067 0.000 1.048 6 K CA 1.366 57.669 56.287 0.027 0.000 0.954 6 K CB -1.516 30.994 32.500 0.016 0.000 0.737 6 K HN 0.372 nan 8.250 nan 0.000 0.444 7 P HA -0.078 nan 4.420 nan 0.000 0.220 7 P C 1.607 179.153 177.300 0.411 0.000 1.148 7 P CA 0.812 64.047 63.100 0.226 0.000 0.803 7 P CB -0.081 31.720 31.700 0.170 0.000 0.782 8 V N 1.432 121.568 119.914 0.370 0.000 2.252 8 V HA -0.316 3.802 4.120 -0.004 0.000 0.249 8 V C 2.805 178.918 176.094 0.032 0.000 1.056 8 V CA 2.132 64.541 62.300 0.182 0.000 1.022 8 V CB -1.720 30.114 31.823 0.019 0.000 0.641 8 V HN 0.181 nan 8.190 nan 0.000 0.445 9 Q N 0.278 120.084 119.800 0.010 0.000 2.133 9 Q HA -0.330 4.008 4.340 -0.004 0.000 0.208 9 Q C 1.911 177.944 176.000 0.055 0.000 0.991 9 Q CA 2.339 58.155 55.803 0.021 0.000 0.867 9 Q CB -0.604 28.143 28.738 0.015 0.000 0.911 9 Q HN 0.760 nan 8.270 nan 0.000 0.417 10 D N 0.731 121.179 120.400 0.080 0.000 2.149 10 D HA -0.113 4.525 4.640 -0.004 0.000 0.201 10 D C 1.789 178.134 176.300 0.076 0.000 0.972 10 D CA 0.437 54.486 54.000 0.082 0.000 0.835 10 D CB -0.143 40.710 40.800 0.088 0.000 0.966 10 D HN 0.023 nan 8.370 nan 0.000 0.476 11 L N 1.267 122.527 121.223 0.062 0.000 1.978 11 L HA -0.217 4.120 4.340 -0.004 0.000 0.218 11 L C 1.680 178.560 176.870 0.018 0.000 1.075 11 L CA 1.616 56.426 54.840 -0.050 0.000 0.767 11 L CB -0.578 41.284 42.059 -0.327 0.000 0.890 11 L HN 0.029 nan 8.230 nan 0.000 0.434 12 I N -0.089 120.530 120.570 0.080 0.000 2.110 12 I HA -0.404 3.763 4.170 -0.004 0.000 0.226 12 I C 2.342 178.578 176.117 0.199 0.000 1.001 12 I CA 2.108 63.530 61.300 0.204 0.000 1.309 12 I CB -1.984 36.140 38.000 0.206 0.000 1.022 12 I HN 0.314 nan 8.210 nan 0.000 0.384 13 K N 0.459 120.940 120.400 0.134 0.000 2.277 13 K HA -0.268 4.049 4.320 -0.004 0.000 0.206 13 K C 2.061 178.730 176.600 0.115 0.000 1.044 13 K CA 2.423 58.781 56.287 0.118 0.000 0.932 13 K CB -0.546 31.999 32.500 0.075 0.000 0.726 13 K HN 0.595 nan 8.250 nan 0.000 0.473 14 M N 1.009 120.665 119.600 0.093 0.000 2.134 14 M HA -0.026 4.452 4.480 -0.004 0.000 0.262 14 M C 2.037 178.383 176.300 0.077 0.000 1.076 14 M CA 1.442 56.784 55.300 0.071 0.000 1.143 14 M CB -0.072 32.553 32.600 0.042 0.000 1.346 14 M HN 0.194 nan 8.290 nan 0.000 0.421 15 I N -2.499 118.111 120.570 0.065 0.000 3.111 15 I HA 0.014 4.182 4.170 -0.004 0.000 0.272 15 I C 0.535 176.653 176.117 0.003 0.000 1.268 15 I CA 0.881 62.194 61.300 0.023 0.000 1.467 15 I CB -0.544 37.438 38.000 -0.029 0.000 1.087 15 I HN 0.222 nan 8.210 nan 0.000 0.467 16 F N 2.930 122.922 119.950 0.069 0.000 2.647 16 F HA 0.253 4.778 4.527 -0.003 0.000 0.300 16 F C 0.686 176.535 175.800 0.081 0.000 1.106 16 F CA -1.224 56.822 58.000 0.077 0.000 1.313 16 F CB -0.023 39.018 39.000 0.068 0.000 1.007 16 F HN 0.239 nan 8.300 nan 0.000 0.536 17 D N -0.375 120.171 120.400 0.243 0.000 2.193 17 D HA 0.120 4.758 4.640 -0.004 0.000 0.244 17 D C 1.094 177.481 176.300 0.145 0.000 1.064 17 D CA -0.172 53.938 54.000 0.183 0.000 0.845 17 D CB 2.274 43.151 40.800 0.128 0.000 1.148 17 D HN -0.024 nan 8.370 nan 0.000 0.464 18 V N 2.378 122.377 119.914 0.142 0.000 2.469 18 V HA -0.240 3.878 4.120 -0.004 0.000 0.251 18 V C 2.497 178.606 176.094 0.024 0.000 1.064 18 V CA 1.533 63.891 62.300 0.097 0.000 1.066 18 V CB -0.773 31.113 31.823 0.106 0.000 0.667 18 V HN 0.700 nan 8.190 nan 0.000 0.461 19 E N 1.126 121.344 120.200 0.029 0.000 2.038 19 E HA -0.205 4.143 4.350 -0.004 0.000 0.195 19 E C 2.407 179.003 176.600 -0.007 0.000 1.000 19 E CA 1.989 58.390 56.400 0.002 0.000 0.803 19 E CB -0.167 29.538 29.700 0.008 0.000 0.750 19 E HN 0.744 nan 8.360 nan 0.000 0.448 20 S N 0.548 116.256 115.700 0.013 0.000 2.419 20 S HA -0.139 4.328 4.470 -0.004 0.000 0.233 20 S C 2.108 176.711 174.600 0.003 0.000 1.016 20 S CA 1.110 59.316 58.200 0.009 0.000 0.974 20 S CB -0.331 62.885 63.200 0.026 0.000 0.786 20 S HN 0.231 nan 8.310 nan 0.000 0.492 21 M N 1.962 121.567 119.600 0.009 0.000 2.073 21 M HA -0.183 4.294 4.480 -0.004 0.000 0.258 21 M C 2.219 178.494 176.300 -0.043 0.000 1.070 21 M CA 1.644 56.940 55.300 -0.006 0.000 1.103 21 M CB -0.624 31.970 32.600 -0.010 0.000 1.321 21 M HN 0.281 nan 8.290 nan 0.000 0.405 22 K N 0.140 120.498 120.400 -0.070 0.000 2.044 22 K HA -0.155 4.163 4.320 -0.004 0.000 0.210 22 K C 2.012 178.574 176.600 -0.064 0.000 1.049 22 K CA 1.064 57.305 56.287 -0.077 0.000 0.927 22 K CB -0.483 31.966 32.500 -0.086 0.000 0.713 22 K HN 0.220 nan 8.250 nan 0.000 0.443 23 K N 0.921 121.288 120.400 -0.055 0.000 2.089 23 K HA -0.186 4.132 4.320 -0.004 0.000 0.210 23 K C 2.275 178.822 176.600 -0.089 0.000 1.048 23 K CA 1.703 57.951 56.287 -0.064 0.000 0.926 23 K CB -0.497 31.975 32.500 -0.047 0.000 0.714 23 K HN 0.272 nan 8.250 nan 0.000 0.448 24 A N 1.473 124.254 122.820 -0.065 0.000 1.858 24 A HA -0.176 4.142 4.320 -0.004 0.000 0.216 24 A C 2.298 179.822 177.584 -0.100 0.000 1.190 24 A CA 1.901 53.885 52.037 -0.087 0.000 0.617 24 A CB -0.471 18.542 19.000 0.021 0.000 0.827 24 A HN 0.242 nan 8.150 nan 0.000 0.443 25 M N -0.767 118.828 119.600 -0.009 0.000 2.110 25 M HA -0.194 4.284 4.480 -0.004 0.000 0.257 25 M C 2.152 178.415 176.300 -0.063 0.000 1.071 25 M CA 1.863 57.166 55.300 0.005 0.000 1.096 25 M CB -1.076 31.507 32.600 -0.028 0.000 1.300 25 M HN 0.229 nan 8.290 nan 0.000 0.411 26 V N 1.283 121.140 119.914 -0.095 0.000 2.222 26 V HA -0.317 3.801 4.120 -0.004 0.000 0.252 26 V C 2.190 178.193 176.094 -0.151 0.000 1.060 26 V CA 2.525 64.755 62.300 -0.117 0.000 1.027 26 V CB -0.890 30.873 31.823 -0.099 0.000 0.644 26 V HN 0.550 nan 8.190 nan 0.000 0.448 27 E N -1.601 118.475 120.200 -0.206 0.000 2.472 27 E HA -0.190 4.157 4.350 -0.004 0.000 0.200 27 E C 1.701 178.030 176.600 -0.451 0.000 1.046 27 E CA 0.919 57.135 56.400 -0.308 0.000 0.871 27 E CB -0.184 29.296 29.700 -0.367 0.000 0.806 27 E HN 0.736 nan 8.360 nan 0.000 0.533 28 Y N 0.438 120.677 120.300 -0.101 0.000 2.490 28 Y HA 0.060 4.609 4.550 -0.003 0.000 0.281 28 Y C 0.390 176.212 175.900 -0.129 0.000 1.174 28 Y CA 0.437 58.487 58.100 -0.083 0.000 1.295 28 Y CB 0.541 38.964 38.460 -0.062 0.000 1.062 28 Y HN -0.033 nan 8.280 nan 0.000 0.522 29 E N -1.376 118.746 120.200 -0.130 0.000 4.341 29 E HA -0.145 4.203 4.350 -0.004 0.000 0.365 29 E C -0.489 175.833 176.600 -0.463 0.000 0.654 29 E CA 0.141 56.366 56.400 -0.292 0.000 1.490 29 E CB -1.665 27.828 29.700 -0.345 0.000 1.804 29 E HN 0.254 nan 8.360 nan 0.000 0.362 30 I N 1.307 121.686 120.570 -0.319 0.000 2.474 30 I HA 0.071 4.239 4.170 -0.004 0.000 0.287 30 I C 0.650 176.643 176.117 -0.207 0.000 1.048 30 I CA 0.004 61.120 61.300 -0.306 0.000 1.383 30 I CB 0.623 38.526 38.000 -0.161 0.000 1.412 30 I HN 0.017 nan 8.210 nan 0.000 0.531 31 D N 7.191 127.480 120.400 -0.185 0.000 2.631 31 D HA 0.108 4.746 4.640 -0.004 0.000 0.227 31 D C 1.315 177.559 176.300 -0.093 0.000 1.146 31 D CA -0.058 53.862 54.000 -0.133 0.000 1.009 31 D CB 0.289 41.014 40.800 -0.125 0.000 1.057 31 D HN 0.478 nan 8.370 nan 0.000 0.509 32 L N 0.977 122.145 121.223 -0.091 0.000 2.198 32 L HA -0.279 4.059 4.340 -0.004 0.000 0.218 32 L C 2.432 179.265 176.870 -0.062 0.000 1.084 32 L CA 1.414 56.207 54.840 -0.078 0.000 0.779 32 L CB -0.154 41.858 42.059 -0.078 0.000 0.890 32 L HN 0.389 nan 8.230 nan 0.000 0.439 33 Q N -0.701 119.065 119.800 -0.057 0.000 2.269 33 Q HA -0.099 4.239 4.340 -0.004 0.000 0.201 33 Q C 2.073 178.050 176.000 -0.038 0.000 0.946 33 Q CA 0.722 56.499 55.803 -0.043 0.000 0.877 33 Q CB 0.295 29.010 28.738 -0.038 0.000 0.963 33 Q HN 0.573 nan 8.270 nan 0.000 0.472 34 K N 0.160 120.533 120.400 -0.044 0.000 1.963 34 K HA -0.039 4.279 4.320 -0.004 0.000 0.216 34 K C 1.281 177.859 176.600 -0.037 0.000 1.045 34 K CA 0.616 56.880 56.287 -0.038 0.000 0.954 34 K CB -0.098 32.379 32.500 -0.038 0.000 0.732 34 K HN 0.101 nan 8.250 nan 0.000 0.442 35 M N 2.896 122.468 119.600 -0.046 0.000 2.365 35 M HA 0.230 4.708 4.480 -0.004 0.000 0.350 35 M C -2.679 173.589 176.300 -0.054 0.000 1.274 35 M CA -2.288 52.984 55.300 -0.047 0.000 1.252 35 M CB 0.356 32.925 32.600 -0.052 0.000 1.297 35 M HN -0.145 nan 8.290 nan 0.000 0.438 36 P HA 0.095 nan 4.420 nan 0.000 0.276 36 P C 0.199 177.463 177.300 -0.061 0.000 1.235 36 P CA -0.524 62.543 63.100 -0.055 0.000 0.772 36 P CB 0.272 31.952 31.700 -0.033 0.000 0.871 37 L N 1.320 122.471 121.223 -0.120 0.000 2.933 37 L HA 0.270 4.608 4.340 -0.004 0.000 0.258 37 L C 1.353 178.165 176.870 -0.097 0.000 1.253 37 L CA 0.311 55.071 54.840 -0.134 0.000 1.096 37 L CB -2.034 39.907 42.059 -0.196 0.000 1.432 37 L HN 0.383 nan 8.230 nan 0.000 0.418 38 G N 0.192 109.019 108.800 0.045 0.000 2.396 38 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.214 38 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.214 38 G C 1.469 176.434 174.900 0.107 0.000 1.166 38 G CA 0.199 45.414 45.100 0.192 0.000 0.793 38 G HN 0.369 nan 8.290 nan 0.000 0.533 39 K N -0.114 120.313 120.400 0.045 0.000 2.248 39 K HA -0.113 4.205 4.320 -0.004 0.000 0.208 39 K C 1.111 177.732 176.600 0.034 0.000 1.044 39 K CA 0.377 56.679 56.287 0.026 0.000 0.933 39 K CB -0.730 31.766 32.500 -0.006 0.000 0.723 39 K HN 0.322 nan 8.250 nan 0.000 0.475 40 L N 1.394 122.655 121.223 0.064 0.000 2.477 40 L HA 0.020 4.358 4.340 -0.004 0.000 0.272 40 L C -0.157 176.737 176.870 0.039 0.000 1.157 40 L CA -0.045 54.819 54.840 0.040 0.000 0.889 40 L CB 0.355 42.452 42.059 0.063 0.000 1.158 40 L HN 0.207 nan 8.230 nan 0.000 0.473 41 S N 1.936 117.644 115.700 0.013 0.000 2.595 41 S HA 0.440 4.908 4.470 -0.004 0.000 0.281 41 S C 0.246 174.858 174.600 0.020 0.000 1.117 41 S CA -1.123 57.090 58.200 0.023 0.000 0.873 41 S CB 2.123 65.333 63.200 0.017 0.000 1.108 41 S HN 0.572 nan 8.310 nan 0.000 0.477 42 K N 0.892 121.311 120.400 0.030 0.000 2.001 42 K HA -0.103 4.214 4.320 -0.004 0.000 0.208 42 K C 1.374 178.003 176.600 0.047 0.000 1.048 42 K CA 0.803 57.115 56.287 0.042 0.000 0.932 42 K CB -0.499 32.027 32.500 0.042 0.000 0.715 42 K HN 0.450 nan 8.250 nan 0.000 0.437 43 R N 1.783 122.304 120.500 0.035 0.000 2.442 43 R HA -0.307 4.031 4.340 -0.004 0.000 0.192 43 R C 2.159 178.468 176.300 0.014 0.000 0.989 43 R CA 2.383 58.498 56.100 0.025 0.000 0.362 43 R CB -1.884 28.425 30.300 0.016 0.000 0.682 43 R HN 0.544 nan 8.270 nan 0.000 0.252 44 Q N 1.308 121.105 119.800 -0.005 0.000 2.291 44 Q HA -0.035 4.303 4.340 -0.004 0.000 0.205 44 Q C 2.082 178.049 176.000 -0.056 0.000 0.970 44 Q CA 1.706 57.490 55.803 -0.031 0.000 0.876 44 Q CB -0.034 28.678 28.738 -0.043 0.000 0.935 44 Q HN 0.656 nan 8.270 nan 0.000 0.455 45 I N 1.840 122.383 120.570 -0.045 0.000 2.202 45 I HA -0.316 3.852 4.170 -0.004 0.000 0.242 45 I C 2.852 178.965 176.117 -0.007 0.000 1.091 45 I CA 1.626 62.874 61.300 -0.088 0.000 1.368 45 I CB -0.599 37.359 38.000 -0.070 0.000 1.058 45 I HN 0.276 nan 8.210 nan 0.000 0.410 46 Q N 2.214 122.079 119.800 0.108 0.000 2.061 46 Q HA -0.243 4.095 4.340 -0.004 0.000 0.204 46 Q C 2.322 178.423 176.000 0.168 0.000 0.984 46 Q CA 1.997 57.932 55.803 0.222 0.000 0.846 46 Q CB -0.589 28.243 28.738 0.157 0.000 0.902 46 Q HN 0.449 nan 8.270 nan 0.000 0.421 47 A N 1.807 124.671 122.820 0.074 0.000 1.927 47 A HA -0.170 4.148 4.320 -0.004 0.000 0.220 47 A C 2.466 180.077 177.584 0.044 0.000 1.185 47 A CA 2.327 54.392 52.037 0.047 0.000 0.639 47 A CB -1.136 17.866 19.000 0.004 0.000 0.820 47 A HN 0.671 nan 8.150 nan 0.000 0.451 48 A N -2.163 120.651 122.820 -0.009 0.000 2.070 48 A HA -0.035 4.283 4.320 -0.004 0.000 0.220 48 A C 1.997 179.651 177.584 0.117 0.000 1.159 48 A CA 1.481 53.507 52.037 -0.018 0.000 0.656 48 A CB -0.651 18.234 19.000 -0.191 0.000 0.800 48 A HN 0.584 nan 8.150 nan 0.000 0.453 49 Y N 1.001 121.341 120.300 0.066 0.000 2.263 49 Y HA -0.126 4.423 4.550 -0.001 0.000 0.292 49 Y C 2.941 178.875 175.900 0.056 0.000 1.130 49 Y CA 1.120 59.263 58.100 0.072 0.000 1.179 49 Y CB -0.342 38.155 38.460 0.061 0.000 0.998 49 Y HN 0.395 nan 8.280 nan 0.000 0.532 50 S N 0.064 115.889 115.700 0.209 0.000 2.368 50 S HA -0.150 4.317 4.470 -0.004 0.000 0.224 50 S C 2.043 176.698 174.600 0.092 0.000 1.029 50 S CA 1.497 59.768 58.200 0.119 0.000 0.988 50 S CB -0.775 62.473 63.200 0.081 0.000 0.838 50 S HN 0.417 nan 8.310 nan 0.000 0.462 51 I N 2.185 122.814 120.570 0.098 0.000 2.142 51 I HA -0.185 3.982 4.170 -0.004 0.000 0.240 51 I C 2.244 178.399 176.117 0.063 0.000 1.078 51 I CA 1.223 62.574 61.300 0.085 0.000 1.343 51 I CB -0.871 37.191 38.000 0.104 0.000 1.046 51 I HN 0.173 nan 8.210 nan 0.000 0.405 52 L N 0.336 121.607 121.223 0.080 0.000 2.129 52 L HA -0.249 4.089 4.340 -0.004 0.000 0.212 52 L C 2.761 179.629 176.870 -0.004 0.000 1.087 52 L CA 1.452 56.270 54.840 -0.036 0.000 0.757 52 L CB -0.730 41.295 42.059 -0.057 0.000 0.896 52 L HN 0.295 nan 8.230 nan 0.000 0.434 53 S N -0.400 115.334 115.700 0.057 0.000 2.368 53 S HA -0.180 4.287 4.470 -0.004 0.000 0.224 53 S C 1.754 176.365 174.600 0.017 0.000 1.029 53 S CA 1.303 59.526 58.200 0.039 0.000 0.988 53 S CB -0.051 63.185 63.200 0.061 0.000 0.838 53 S HN 0.449 nan 8.310 nan 0.000 0.462 54 E N 0.332 120.546 120.200 0.023 0.000 2.082 54 E HA -0.196 4.151 4.350 -0.004 0.000 0.215 54 E C 1.950 178.547 176.600 -0.006 0.000 1.048 54 E CA 1.877 58.284 56.400 0.012 0.000 0.869 54 E CB -0.553 29.158 29.700 0.019 0.000 0.773 54 E HN 0.309 nan 8.360 nan 0.000 0.466 55 V N 0.410 120.310 119.914 -0.023 0.000 2.720 55 V HA -0.276 3.841 4.120 -0.004 0.000 0.256 55 V C 2.177 178.246 176.094 -0.043 0.000 1.082 55 V CA 1.806 64.081 62.300 -0.042 0.000 1.101 55 V CB -0.280 31.495 31.823 -0.079 0.000 0.693 55 V HN 0.272 nan 8.190 nan 0.000 0.479 56 Q N -1.276 118.502 119.800 -0.037 0.000 2.123 56 Q HA -0.179 4.159 4.340 -0.004 0.000 0.196 56 Q C 2.307 178.290 176.000 -0.029 0.000 0.958 56 Q CA 1.189 56.966 55.803 -0.043 0.000 0.841 56 Q CB -0.132 28.573 28.738 -0.054 0.000 0.915 56 Q HN 0.569 nan 8.270 nan 0.000 0.455 57 Q N 0.977 120.769 119.800 -0.014 0.000 1.998 57 Q HA -0.214 4.124 4.340 -0.004 0.000 0.209 57 Q C 1.829 177.823 176.000 -0.010 0.000 1.002 57 Q CA 2.537 58.337 55.803 -0.006 0.000 0.858 57 Q CB -0.938 27.801 28.738 0.002 0.000 0.932 57 Q HN 0.377 nan 8.270 nan 0.000 0.416 58 A N -0.186 122.628 122.820 -0.010 0.000 1.978 58 A HA -0.130 4.188 4.320 -0.004 0.000 0.220 58 A C 2.353 179.928 177.584 -0.014 0.000 1.170 58 A CA 1.937 53.968 52.037 -0.010 0.000 0.636 58 A CB -0.688 18.307 19.000 -0.008 0.000 0.810 58 A HN 0.298 nan 8.150 nan 0.000 0.448 59 V N -0.341 119.559 119.914 -0.023 0.000 2.323 59 V HA -0.171 3.947 4.120 -0.004 0.000 0.244 59 V C 2.609 178.691 176.094 -0.020 0.000 1.041 59 V CA 2.150 64.435 62.300 -0.025 0.000 1.025 59 V CB -1.027 30.774 31.823 -0.035 0.000 0.656 59 V HN 0.533 nan 8.190 nan 0.000 0.451 60 S N -0.825 114.862 115.700 -0.022 0.000 2.442 60 S HA -0.145 4.323 4.470 -0.004 0.000 0.236 60 S C 1.225 175.822 174.600 -0.005 0.000 1.007 60 S CA 0.873 59.065 58.200 -0.013 0.000 0.965 60 S CB -0.244 62.947 63.200 -0.014 0.000 0.773 60 S HN 0.562 nan 8.310 nan 0.000 0.504 61 Q N 0.534 120.331 119.800 -0.006 0.000 2.730 61 Q HA 0.499 4.837 4.340 -0.004 0.000 0.244 61 Q C 1.125 177.124 176.000 -0.003 0.000 1.176 61 Q CA 0.191 55.993 55.803 -0.002 0.000 1.024 61 Q CB 0.134 28.873 28.738 0.001 0.000 1.215 61 Q HN 0.304 nan 8.270 nan 0.000 0.542 62 G N 1.528 110.326 108.800 -0.003 0.000 3.089 62 G HA2 -0.457 3.500 3.960 -0.004 0.000 0.369 62 G HA3 -0.457 3.500 3.960 -0.004 0.000 0.369 62 G C 0.258 175.156 174.900 -0.004 0.000 1.391 62 G CA 0.468 45.566 45.100 -0.003 0.000 1.324 62 G HN 1.295 nan 8.290 nan 0.000 0.748 63 S N -2.429 113.270 115.700 -0.002 0.000 3.099 63 S HA 0.071 4.539 4.470 -0.004 0.000 0.855 63 S C 0.111 174.711 174.600 0.000 0.000 1.015 63 S CA 1.024 59.224 58.200 -0.001 0.000 1.280 63 S CB -1.175 62.023 63.200 -0.003 0.000 0.907 63 S HN 2.384 nan 8.310 nan 0.000 0.246 64 S N 2.161 117.862 115.700 0.002 0.000 2.784 64 S HA 0.007 4.475 4.470 -0.004 0.000 0.322 64 S C 0.975 175.577 174.600 0.003 0.000 1.234 64 S CA 0.958 59.160 58.200 0.003 0.000 1.064 64 S CB -0.049 63.154 63.200 0.005 0.000 0.787 64 S HN 0.602 nan 8.310 nan 0.000 0.506 65 D N 3.045 123.447 120.400 0.002 0.000 2.183 65 D HA -0.031 4.607 4.640 -0.004 0.000 0.203 65 D C 1.713 178.016 176.300 0.007 0.000 0.969 65 D CA 1.095 55.096 54.000 0.003 0.000 0.842 65 D CB -0.331 40.470 40.800 0.001 0.000 0.957 65 D HN 0.576 nan 8.370 nan 0.000 0.484 66 S N 0.364 116.068 115.700 0.007 0.000 2.650 66 S HA -0.186 4.282 4.470 -0.004 0.000 0.256 66 S C 1.486 176.093 174.600 0.011 0.000 0.975 66 S CA 0.712 58.918 58.200 0.010 0.000 0.972 66 S CB -0.142 63.063 63.200 0.009 0.000 0.758 66 S HN 0.190 nan 8.310 nan 0.000 0.542 67 Q N 0.264 120.070 119.800 0.010 0.000 2.619 67 Q HA 0.275 4.613 4.340 -0.004 0.000 0.230 67 Q C 1.821 177.828 176.000 0.013 0.000 0.871 67 Q CA 0.143 55.953 55.803 0.011 0.000 0.934 67 Q CB -0.236 28.506 28.738 0.007 0.000 1.183 67 Q HN 0.309 nan 8.270 nan 0.000 0.631 68 I N 1.977 122.552 120.570 0.008 0.000 2.068 68 I HA -0.309 3.859 4.170 -0.004 0.000 0.238 68 I C 2.241 178.369 176.117 0.018 0.000 1.046 68 I CA 1.623 62.927 61.300 0.006 0.000 1.306 68 I CB -1.698 36.300 38.000 -0.002 0.000 1.023 68 I HN 0.346 nan 8.210 nan 0.000 0.399 69 L N -0.343 120.893 121.223 0.023 0.000 2.137 69 L HA -0.225 4.113 4.340 -0.004 0.000 0.213 69 L C 1.571 178.473 176.870 0.054 0.000 1.085 69 L CA 1.819 56.683 54.840 0.040 0.000 0.760 69 L CB -1.063 41.016 42.059 0.034 0.000 0.893 69 L HN 0.237 nan 8.230 nan 0.000 0.434 70 D N 0.012 120.436 120.400 0.041 0.000 2.340 70 D HA 0.119 4.757 4.640 -0.004 0.000 0.220 70 D C 2.167 178.500 176.300 0.054 0.000 1.039 70 D CA 0.550 54.581 54.000 0.051 0.000 0.866 70 D CB 0.483 41.307 40.800 0.039 0.000 0.913 70 D HN 0.425 nan 8.370 nan 0.000 0.523 71 L N 0.271 121.519 121.223 0.041 0.000 2.354 71 L HA -0.043 4.295 4.340 -0.004 0.000 0.212 71 L C 2.349 179.245 176.870 0.044 0.000 1.091 71 L CA 0.275 55.136 54.840 0.036 0.000 0.828 71 L CB -0.043 42.023 42.059 0.012 0.000 0.973 71 L HN -0.133 nan 8.230 nan 0.000 0.461 72 S N 0.563 116.291 115.700 0.046 0.000 2.392 72 S HA -0.244 4.224 4.470 -0.004 0.000 0.225 72 S C 1.704 176.459 174.600 0.258 0.000 1.041 72 S CA 1.845 60.115 58.200 0.117 0.000 1.100 72 S CB -0.589 62.713 63.200 0.170 0.000 1.029 72 S HN 0.453 nan 8.310 nan 0.000 0.424 73 N N 0.906 119.743 118.700 0.227 0.000 2.184 73 N HA -0.134 4.603 4.740 -0.004 0.000 0.190 73 N C 1.819 177.420 175.510 0.153 0.000 1.011 73 N CA 0.965 54.145 53.050 0.216 0.000 0.867 73 N CB -0.297 38.271 38.487 0.135 0.000 0.993 73 N HN 0.361 nan 8.380 nan 0.000 0.433 74 R N -0.231 120.329 120.500 0.099 0.000 2.092 74 R HA -0.075 4.263 4.340 -0.004 0.000 0.231 74 R C 2.068 178.376 176.300 0.014 0.000 1.119 74 R CA 0.861 56.994 56.100 0.055 0.000 0.970 74 R CB -0.318 30.006 30.300 0.041 0.000 0.864 74 R HN 0.157 nan 8.270 nan 0.000 0.440 75 F N 0.153 119.991 119.950 -0.187 0.000 2.171 75 F HA -0.231 4.293 4.527 -0.004 0.000 0.300 75 F C 1.144 176.661 175.800 -0.472 0.000 1.090 75 F CA 1.294 59.051 58.000 -0.405 0.000 1.293 75 F CB -0.189 38.414 39.000 -0.662 0.000 1.013 75 F HN -0.015 nan 8.300 nan 0.000 0.486 76 Y N 0.576 120.867 120.300 -0.014 0.000 2.113 76 Y HA -0.189 4.359 4.550 -0.003 0.000 0.269 76 Y C 2.753 178.552 175.900 -0.167 0.000 1.098 76 Y CA 1.771 59.785 58.100 -0.143 0.000 1.083 76 Y CB -1.488 36.956 38.460 -0.027 0.000 0.997 76 Y HN -0.105 nan 8.280 nan 0.000 0.476 77 T N 0.915 115.518 114.554 0.081 0.000 2.684 77 T HA -0.327 4.021 4.350 -0.004 0.000 0.259 77 T C 1.902 176.570 174.700 -0.054 0.000 1.086 77 T CA 2.236 64.342 62.100 0.010 0.000 1.155 77 T CB -0.922 67.954 68.868 0.013 0.000 0.848 77 T HN 0.225 nan 8.240 nan 0.000 0.464 78 L N 0.166 121.319 121.223 -0.116 0.000 2.109 78 L HA 0.181 4.519 4.340 -0.004 0.000 0.207 78 L C 0.701 177.447 176.870 -0.207 0.000 1.086 78 L CA 1.477 56.227 54.840 -0.151 0.000 0.760 78 L CB -0.026 41.922 42.059 -0.184 0.000 0.910 78 L HN 0.261 nan 8.230 nan 0.000 0.437 79 I N 1.231 121.588 120.570 -0.356 0.000 2.479 79 I HA 0.285 4.452 4.170 -0.004 0.000 0.279 79 I C -2.283 173.803 176.117 -0.052 0.000 1.102 79 I CA -1.893 59.228 61.300 -0.298 0.000 1.196 79 I CB -0.111 37.561 38.000 -0.547 0.000 1.427 79 I HN 0.016 nan 8.210 nan 0.000 0.503 80 P HA -0.043 nan 4.420 nan 0.000 0.253 80 P C -0.333 177.014 177.300 0.079 0.000 1.170 80 P CA 0.528 63.658 63.100 0.049 0.000 0.806 80 P CB -0.182 31.506 31.700 -0.019 0.000 0.775 81 H N 1.842 120.786 119.070 -0.210 0.000 2.848 81 H HA 0.082 4.635 4.556 -0.004 0.000 0.317 81 H C 0.576 175.680 175.328 -0.374 0.000 1.046 81 H CA 0.133 55.903 56.048 -0.462 0.000 1.470 81 H CB -0.005 29.119 29.762 -1.064 0.000 1.483 81 H HN 0.321 nan 8.280 nan 0.000 0.548 82 D N 3.837 124.056 120.400 -0.301 0.000 2.456 82 D HA -0.027 4.610 4.640 -0.004 0.000 0.219 82 D C -0.042 176.200 176.300 -0.097 0.000 1.126 82 D CA -0.238 53.666 54.000 -0.159 0.000 0.890 82 D CB -0.065 40.664 40.800 -0.119 0.000 1.025 82 D HN 0.349 nan 8.370 nan 0.000 0.511 83 F N 1.610 121.545 119.950 -0.025 0.000 2.765 83 F HA 0.304 4.829 4.527 -0.004 0.000 0.302 83 F C 1.533 177.318 175.800 -0.025 0.000 1.111 83 F CA -0.264 57.725 58.000 -0.018 0.000 1.359 83 F CB 0.775 39.756 39.000 -0.032 0.000 1.097 83 F HN 0.523 nan 8.300 nan 0.000 0.577 84 G N 0.239 109.145 108.800 0.177 0.000 5.114 84 G HA2 0.362 4.320 3.960 -0.004 0.000 0.209 84 G HA3 0.362 4.320 3.960 -0.004 0.000 0.209 84 G C -0.496 174.434 174.900 0.050 0.000 1.021 84 G CA -0.328 44.844 45.100 0.121 0.000 0.608 84 G HN -0.011 nan 8.290 nan 0.000 0.360 85 M N -0.087 119.534 119.600 0.035 0.000 2.329 85 M HA 0.817 5.295 4.480 -0.004 0.000 0.224 85 M C 0.347 176.656 176.300 0.016 0.000 0.781 85 M CA -1.004 54.319 55.300 0.038 0.000 1.750 85 M CB -0.099 32.515 32.600 0.023 0.000 1.181 85 M HN 0.062 nan 8.290 nan 0.000 0.876 86 K N -0.476 119.912 120.400 -0.021 0.000 9.183 86 K HA -0.087 4.231 4.320 -0.004 0.000 1.067 86 K C -1.335 175.166 176.600 -0.164 0.000 2.559 86 K CA -0.130 56.108 56.287 -0.081 0.000 1.118 86 K CB -0.151 32.296 32.500 -0.088 0.000 1.854 86 K HN 0.627 nan 8.250 nan 0.000 0.380 87 K N 2.273 122.547 120.400 -0.210 0.000 2.257 87 K HA 0.309 4.626 4.320 -0.004 0.000 0.270 87 K C -2.421 173.994 176.600 -0.309 0.000 1.098 87 K CA -1.703 54.464 56.287 -0.200 0.000 0.943 87 K CB 0.803 33.229 32.500 -0.123 0.000 1.316 87 K HN 0.129 nan 8.250 nan 0.000 0.447 88 P HA 0.031 nan 4.420 nan 0.000 0.269 88 P C -2.600 174.552 177.300 -0.247 0.000 1.211 88 P CA -0.813 61.976 63.100 -0.520 0.000 0.781 88 P CB 0.067 31.671 31.700 -0.160 0.000 0.877 89 P HA 0.235 nan 4.420 nan 0.000 0.296 89 P C -0.786 176.586 177.300 0.121 0.000 1.306 89 P CA -0.177 62.922 63.100 -0.002 0.000 0.818 89 P CB 0.654 32.377 31.700 0.039 0.000 0.969 90 L N 4.264 125.514 121.223 0.045 0.000 2.313 90 L HA 0.225 4.563 4.340 -0.004 0.000 0.282 90 L C 0.688 177.550 176.870 -0.014 0.000 1.092 90 L CA -0.359 54.504 54.840 0.038 0.000 0.831 90 L CB 0.426 42.498 42.059 0.022 0.000 1.159 90 L HN 0.332 nan 8.230 nan 0.000 0.442 91 L N 5.837 127.038 121.223 -0.036 0.000 2.391 91 L HA 0.146 4.484 4.340 -0.004 0.000 0.249 91 L C 0.504 177.327 176.870 -0.077 0.000 1.308 91 L CA 0.152 54.926 54.840 -0.111 0.000 1.209 91 L CB -0.863 41.069 42.059 -0.211 0.000 1.401 91 L HN 0.735 nan 8.230 nan 0.000 0.416 92 N N 1.044 119.707 118.700 -0.061 0.000 2.471 92 N HA 0.089 4.827 4.740 -0.004 0.000 0.264 92 N C -0.685 174.800 175.510 -0.042 0.000 1.493 92 N CA -0.431 52.593 53.050 -0.043 0.000 0.932 92 N CB 0.395 38.866 38.487 -0.026 0.000 1.405 92 N HN 0.509 nan 8.380 nan 0.000 0.505 93 N N -0.803 117.865 118.700 -0.055 0.000 3.185 93 N HA 0.441 5.179 4.740 -0.004 0.000 0.238 93 N C -0.421 175.049 175.510 -0.068 0.000 1.451 93 N CA -0.111 52.908 53.050 -0.052 0.000 0.888 93 N CB 0.900 39.360 38.487 -0.045 0.000 1.413 93 N HN -0.055 nan 8.380 nan 0.000 0.511 94 A N 0.571 123.353 122.820 -0.062 0.000 1.898 94 A HA 0.073 4.391 4.320 -0.004 0.000 0.214 94 A C 1.168 178.699 177.584 -0.088 0.000 1.183 94 A CA 1.723 53.711 52.037 -0.082 0.000 0.622 94 A CB -1.120 17.831 19.000 -0.081 0.000 0.824 94 A HN 0.820 nan 8.150 nan 0.000 0.444 95 D N -0.004 120.357 120.400 -0.065 0.000 2.173 95 D HA -0.140 4.498 4.640 -0.004 0.000 0.205 95 D C 2.125 178.388 176.300 -0.063 0.000 1.002 95 D CA 2.113 56.079 54.000 -0.056 0.000 0.881 95 D CB -0.292 40.487 40.800 -0.035 0.000 1.062 95 D HN 0.286 nan 8.370 nan 0.000 0.459 96 S N -0.616 115.053 115.700 -0.051 0.000 2.421 96 S HA -0.224 4.243 4.470 -0.004 0.000 0.239 96 S C 2.002 176.535 174.600 -0.112 0.000 1.054 96 S CA 0.656 58.824 58.200 -0.053 0.000 1.035 96 S CB -0.489 62.692 63.200 -0.032 0.000 0.840 96 S HN 0.133 nan 8.310 nan 0.000 0.475 97 V N 2.729 122.557 119.914 -0.142 0.000 2.307 97 V HA -0.199 3.918 4.120 -0.004 0.000 0.245 97 V C 2.694 178.671 176.094 -0.194 0.000 1.045 97 V CA 1.999 64.175 62.300 -0.207 0.000 1.024 97 V CB -0.574 31.129 31.823 -0.200 0.000 0.651 97 V HN 0.646 nan 8.190 nan 0.000 0.449 98 Q N 0.667 120.369 119.800 -0.164 0.000 2.096 98 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 98 Q C 2.241 178.149 176.000 -0.153 0.000 0.982 98 Q CA 2.135 57.822 55.803 -0.193 0.000 0.850 98 Q CB -1.210 27.405 28.738 -0.206 0.000 0.901 98 Q HN 0.587 nan 8.270 nan 0.000 0.422 99 A N 2.374 125.144 122.820 -0.085 0.000 1.954 99 A HA -0.259 4.059 4.320 -0.004 0.000 0.222 99 A C 2.091 179.659 177.584 -0.025 0.000 1.199 99 A CA 2.436 54.465 52.037 -0.014 0.000 0.657 99 A CB -0.386 18.639 19.000 0.041 0.000 0.823 99 A HN 0.352 nan 8.150 nan 0.000 0.463 100 K N -0.871 119.475 120.400 -0.090 0.000 2.361 100 K HA 0.185 4.502 4.320 -0.004 0.000 0.196 100 K C 1.791 178.323 176.600 -0.112 0.000 1.039 100 K CA 0.750 56.986 56.287 -0.085 0.000 1.001 100 K CB -0.938 31.433 32.500 -0.215 0.000 0.795 100 K HN 0.329 nan 8.250 nan 0.000 0.495 101 V N 3.404 123.233 119.914 -0.141 0.000 2.343 101 V HA -0.246 3.871 4.120 -0.004 0.000 0.247 101 V C 2.335 178.370 176.094 -0.098 0.000 1.051 101 V CA 1.916 64.159 62.300 -0.096 0.000 1.036 101 V CB -0.260 31.442 31.823 -0.201 0.000 0.654 101 V HN 0.411 nan 8.190 nan 0.000 0.451 102 E N -0.072 120.025 120.200 -0.172 0.000 2.058 102 E HA -0.350 3.998 4.350 -0.004 0.000 0.194 102 E C 2.267 178.517 176.600 -0.584 0.000 0.997 102 E CA 1.993 58.255 56.400 -0.231 0.000 0.801 102 E CB -0.701 28.945 29.700 -0.090 0.000 0.746 102 E HN 0.649 nan 8.360 nan 0.000 0.450 103 M N 1.438 120.513 119.600 -0.876 0.000 2.082 103 M HA -0.199 4.279 4.480 -0.004 0.000 0.258 103 M C 2.354 178.334 176.300 -0.532 0.000 1.069 103 M CA 1.646 56.205 55.300 -1.234 0.000 1.102 103 M CB -0.232 31.945 32.600 -0.704 0.000 1.336 103 M HN 0.101 nan 8.290 nan 0.000 0.404 104 L N 0.300 121.318 121.223 -0.342 0.000 2.127 104 L HA -0.248 4.090 4.340 -0.004 0.000 0.211 104 L C 1.993 178.784 176.870 -0.132 0.000 1.089 104 L CA 1.173 55.802 54.840 -0.352 0.000 0.757 104 L CB -1.109 40.476 42.059 -0.790 0.000 0.899 104 L HN 0.315 nan 8.230 nan 0.000 0.434 105 D N 0.156 120.560 120.400 0.008 0.000 2.092 105 D HA -0.184 4.454 4.640 -0.004 0.000 0.193 105 D C 1.983 178.310 176.300 0.045 0.000 0.994 105 D CA 1.232 55.305 54.000 0.122 0.000 0.828 105 D CB -0.368 40.516 40.800 0.140 0.000 0.963 105 D HN 0.331 nan 8.370 nan 0.000 0.450 106 N N 0.695 119.377 118.700 -0.029 0.000 2.025 106 N HA -0.128 4.609 4.740 -0.004 0.000 0.194 106 N C 2.231 177.749 175.510 0.013 0.000 1.044 106 N CA 0.641 53.697 53.050 0.010 0.000 0.851 106 N CB -0.526 38.002 38.487 0.068 0.000 1.036 106 N HN 0.200 nan 8.380 nan 0.000 0.422 107 L N 1.383 122.585 121.223 -0.035 0.000 2.151 107 L HA -0.256 4.082 4.340 -0.004 0.000 0.219 107 L C 2.446 179.322 176.870 0.011 0.000 1.083 107 L CA 1.216 56.044 54.840 -0.022 0.000 0.782 107 L CB -0.671 41.338 42.059 -0.084 0.000 0.891 107 L HN 0.214 nan 8.230 nan 0.000 0.439 108 L N -0.762 120.477 121.223 0.027 0.000 1.948 108 L HA -0.251 4.087 4.340 -0.004 0.000 0.212 108 L C 2.326 179.220 176.870 0.040 0.000 1.074 108 L CA 1.547 56.420 54.840 0.056 0.000 0.753 108 L CB -0.698 41.428 42.059 0.111 0.000 0.888 108 L HN 0.218 nan 8.230 nan 0.000 0.432 109 D N 0.181 120.597 120.400 0.027 0.000 2.133 109 D HA -0.187 4.451 4.640 -0.004 0.000 0.195 109 D C 2.252 178.569 176.300 0.029 0.000 0.997 109 D CA 1.191 55.197 54.000 0.010 0.000 0.840 109 D CB -0.165 40.628 40.800 -0.012 0.000 0.947 109 D HN 0.258 nan 8.370 nan 0.000 0.452 110 I N 0.865 121.465 120.570 0.049 0.000 2.151 110 I HA -0.260 3.908 4.170 -0.004 0.000 0.243 110 I C 2.452 178.630 176.117 0.102 0.000 1.080 110 I CA 1.129 62.472 61.300 0.070 0.000 1.339 110 I CB -0.299 37.740 38.000 0.064 0.000 1.039 110 I HN 0.064 nan 8.210 nan 0.000 0.409 111 E N 1.026 121.279 120.200 0.088 0.000 2.097 111 E HA -0.207 4.141 4.350 -0.004 0.000 0.196 111 E C 2.167 178.829 176.600 0.105 0.000 1.000 111 E CA 1.855 58.322 56.400 0.113 0.000 0.804 111 E CB -0.050 29.697 29.700 0.078 0.000 0.740 111 E HN 0.393 nan 8.360 nan 0.000 0.454 112 V N 0.986 120.939 119.914 0.066 0.000 2.667 112 V HA -0.144 3.974 4.120 -0.004 0.000 0.252 112 V C 2.604 178.734 176.094 0.059 0.000 1.065 112 V CA 1.328 63.657 62.300 0.048 0.000 1.083 112 V CB -1.024 30.809 31.823 0.017 0.000 0.692 112 V HN 0.284 nan 8.190 nan 0.000 0.468 113 A N 0.038 122.893 122.820 0.058 0.000 1.859 113 A HA -0.296 4.022 4.320 -0.004 0.000 0.217 113 A C 2.228 179.959 177.584 0.245 0.000 1.198 113 A CA 2.474 54.555 52.037 0.072 0.000 0.629 113 A CB -0.814 18.221 19.000 0.059 0.000 0.830 113 A HN 0.612 nan 8.150 nan 0.000 0.446 114 Y N 0.035 120.401 120.300 0.108 0.000 2.269 114 Y HA 0.008 4.556 4.550 -0.004 0.000 0.294 114 Y C 2.909 178.869 175.900 0.100 0.000 1.120 114 Y CA 1.324 59.495 58.100 0.117 0.000 1.159 114 Y CB -0.519 37.986 38.460 0.074 0.000 1.024 114 Y HN 0.300 nan 8.280 nan 0.000 0.532 115 S N 0.158 115.862 115.700 0.007 0.000 2.419 115 S HA -0.134 4.334 4.470 -0.004 0.000 0.233 115 S C 1.998 176.574 174.600 -0.040 0.000 1.016 115 S CA 0.913 59.071 58.200 -0.071 0.000 0.974 115 S CB -0.646 62.556 63.200 0.002 0.000 0.786 115 S HN 0.421 nan 8.310 nan 0.000 0.492 116 L N 1.325 122.579 121.223 0.051 0.000 1.934 116 L HA -0.113 4.224 4.340 -0.004 0.000 0.227 116 L C 2.245 179.158 176.870 0.072 0.000 1.084 116 L CA 1.832 56.744 54.840 0.120 0.000 0.790 116 L CB -1.574 40.645 42.059 0.268 0.000 0.896 116 L HN 0.341 nan 8.230 nan 0.000 0.437 117 L N -0.066 121.234 121.223 0.128 0.000 2.274 117 L HA -0.412 3.926 4.340 -0.004 0.000 0.248 117 L C 2.797 179.587 176.870 -0.134 0.000 1.118 117 L CA 2.621 57.427 54.840 -0.056 0.000 0.837 117 L CB -1.224 40.806 42.059 -0.049 0.000 0.973 117 L HN 0.421 nan 8.230 nan 0.000 0.435 118 R N -1.134 119.235 120.500 -0.218 0.000 2.351 118 R HA -0.304 4.034 4.340 -0.004 0.000 0.266 118 R C 1.806 178.047 176.300 -0.098 0.000 1.119 118 R CA 1.496 57.493 56.100 -0.172 0.000 0.985 118 R CB -1.463 28.709 30.300 -0.213 0.000 0.901 118 R HN 0.711 nan 8.270 nan 0.000 0.475 119 G N 0.308 109.064 108.800 -0.074 0.000 2.866 119 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.207 119 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.207 119 G C 1.453 176.323 174.900 -0.050 0.000 1.402 119 G CA 0.756 45.825 45.100 -0.051 0.000 0.830 119 G HN 0.446 nan 8.290 nan 0.000 0.644 120 G N -0.954 107.815 108.800 -0.053 0.000 2.537 120 G HA2 0.106 4.064 3.960 -0.004 0.000 0.220 120 G HA3 0.106 4.064 3.960 -0.004 0.000 0.220 120 G C 0.707 175.584 174.900 -0.038 0.000 1.111 120 G CA 1.314 46.389 45.100 -0.043 0.000 0.748 120 G HN 0.535 nan 8.290 nan 0.000 0.564 121 S N 0.756 116.430 115.700 -0.044 0.000 2.356 121 S HA 0.203 4.670 4.470 -0.004 0.000 0.171 121 S C -0.475 174.105 174.600 -0.033 0.000 1.399 121 S CA -0.741 57.435 58.200 -0.039 0.000 1.225 121 S CB 0.520 63.688 63.200 -0.052 0.000 1.271 121 S HN 0.408 nan 8.310 nan 0.000 0.427 122 D N 1.428 121.813 120.400 -0.024 0.000 2.924 122 D HA 0.072 4.709 4.640 -0.004 0.000 0.239 122 D C -0.280 176.010 176.300 -0.017 0.000 1.198 122 D CA 0.213 54.202 54.000 -0.019 0.000 0.958 122 D CB -0.139 40.653 40.800 -0.014 0.000 1.169 122 D HN 0.277 nan 8.370 nan 0.000 0.438 123 D N -0.708 119.679 120.400 -0.022 0.000 2.837 123 D HA 0.262 4.900 4.640 -0.004 0.000 0.220 123 D C 0.180 176.467 176.300 -0.021 0.000 1.236 123 D CA -0.378 53.611 54.000 -0.018 0.000 0.838 123 D CB 2.187 42.978 40.800 -0.016 0.000 1.647 123 D HN 0.113 nan 8.370 nan 0.000 0.486 124 S N 1.289 116.981 115.700 -0.013 0.000 1.249 124 S HA -0.156 4.312 4.470 -0.004 0.000 0.254 124 S C -0.475 174.123 174.600 -0.003 0.000 0.548 124 S CA 0.793 58.988 58.200 -0.007 0.000 0.923 124 S CB -1.255 61.942 63.200 -0.007 0.000 0.710 124 S HN 0.415 nan 8.310 nan 0.000 0.489 125 S N 1.995 117.694 115.700 -0.001 0.000 2.422 125 S HA 0.664 5.131 4.470 -0.004 0.000 0.226 125 S C -0.365 174.240 174.600 0.007 0.000 1.242 125 S CA 0.065 58.266 58.200 0.003 0.000 1.231 125 S CB 0.599 63.801 63.200 0.002 0.000 1.067 125 S HN 0.692 nan 8.310 nan 0.000 0.462 126 K N 2.587 122.994 120.400 0.011 0.000 3.510 126 K HA -0.124 4.193 4.320 -0.004 0.000 0.275 126 K C -0.050 176.552 176.600 0.004 0.000 1.094 126 K CA 0.596 56.891 56.287 0.012 0.000 0.822 126 K CB -1.302 31.206 32.500 0.014 0.000 1.351 126 K HN 0.864 nan 8.250 nan 0.000 0.458 127 D N -0.320 120.082 120.400 0.005 0.000 2.300 127 D HA -0.047 4.591 4.640 -0.004 0.000 0.235 127 D C -1.667 174.628 176.300 -0.009 0.000 1.338 127 D CA -0.806 53.193 54.000 -0.002 0.000 0.903 127 D CB 0.404 41.205 40.800 0.001 0.000 1.180 127 D HN -0.025 nan 8.370 nan 0.000 0.485 128 P HA 0.039 nan 4.420 nan 0.000 0.244 128 P C 0.694 177.972 177.300 -0.036 0.000 1.211 128 P CA 0.353 63.429 63.100 -0.041 0.000 0.760 128 P CB 0.095 31.772 31.700 -0.038 0.000 0.961 129 I N -0.952 119.615 120.570 -0.005 0.000 3.172 129 I HA 0.040 4.208 4.170 -0.004 0.000 0.278 129 I C 0.804 176.958 176.117 0.062 0.000 1.174 129 I CA 0.858 62.171 61.300 0.021 0.000 1.445 129 I CB -1.015 36.993 38.000 0.014 0.000 1.175 129 I HN -0.043 nan 8.210 nan 0.000 0.447 130 D N 0.974 121.406 120.400 0.053 0.000 2.690 130 D HA 0.185 4.823 4.640 -0.004 0.000 0.236 130 D C 1.437 177.789 176.300 0.087 0.000 1.218 130 D CA 0.291 54.360 54.000 0.115 0.000 0.829 130 D CB 1.166 42.033 40.800 0.113 0.000 1.009 130 D HN 0.108 nan 8.370 nan 0.000 0.482 131 V N 0.020 119.953 119.914 0.030 0.000 3.177 131 V HA -0.084 4.034 4.120 -0.004 0.000 0.219 131 V C 1.717 177.768 176.094 -0.071 0.000 1.344 131 V CA 0.055 62.344 62.300 -0.019 0.000 1.324 131 V CB 0.124 31.922 31.823 -0.041 0.000 1.165 131 V HN 0.036 nan 8.190 nan 0.000 0.510 132 N N 0.975 119.564 118.700 -0.185 0.000 2.002 132 N HA -0.280 4.458 4.740 -0.004 0.000 0.199 132 N C 1.718 177.286 175.510 0.096 0.000 1.067 132 N CA 2.419 55.258 53.050 -0.352 0.000 0.870 132 N CB -1.011 37.008 38.487 -0.781 0.000 1.073 132 N HN 0.484 nan 8.380 nan 0.000 0.432 133 Y N 1.489 121.851 120.300 0.103 0.000 2.240 133 Y HA -0.337 4.211 4.550 -0.003 0.000 0.278 133 Y C 2.393 178.342 175.900 0.082 0.000 1.247 133 Y CA 2.276 60.445 58.100 0.115 0.000 1.183 133 Y CB -0.343 38.159 38.460 0.070 0.000 0.956 133 Y HN 0.311 nan 8.280 nan 0.000 0.533 134 E N -0.194 120.018 120.200 0.020 0.000 2.076 134 E HA -0.106 4.242 4.350 -0.004 0.000 0.190 134 E C 1.863 178.415 176.600 -0.080 0.000 0.979 134 E CA 1.141 57.497 56.400 -0.073 0.000 0.807 134 E CB -0.063 29.639 29.700 0.003 0.000 0.761 134 E HN 0.412 nan 8.360 nan 0.000 0.454 135 K N 0.502 120.891 120.400 -0.018 0.000 2.442 135 K HA -0.107 4.211 4.320 -0.004 0.000 0.198 135 K C 1.853 178.491 176.600 0.064 0.000 1.044 135 K CA 0.572 56.878 56.287 0.031 0.000 0.948 135 K CB -0.084 32.470 32.500 0.090 0.000 0.762 135 K HN 0.295 nan 8.250 nan 0.000 0.472 136 L N 1.269 122.509 121.223 0.028 0.000 2.201 136 L HA -0.098 4.240 4.340 -0.004 0.000 0.212 136 L C 0.279 177.122 176.870 -0.045 0.000 1.105 136 L CA 0.561 55.412 54.840 0.019 0.000 0.775 136 L CB -0.489 41.574 42.059 0.007 0.000 0.913 136 L HN 0.169 nan 8.230 nan 0.000 0.440 137 K N 2.294 122.639 120.400 -0.092 0.000 4.116 137 K HA -0.176 4.142 4.320 -0.004 0.000 0.277 137 K C -0.439 176.106 176.600 -0.093 0.000 0.835 137 K CA 0.865 57.092 56.287 -0.099 0.000 0.740 137 K CB -1.979 30.488 32.500 -0.055 0.000 1.714 137 K HN 0.422 nan 8.250 nan 0.000 0.433 138 T N -0.496 113.967 114.554 -0.151 0.000 2.957 138 T HA 0.277 4.625 4.350 -0.004 0.000 0.336 138 T C -1.074 173.553 174.700 -0.121 0.000 1.462 138 T CA -1.124 60.921 62.100 -0.093 0.000 1.073 138 T CB 2.664 71.501 68.868 -0.053 0.000 1.319 138 T HN 0.321 nan 8.240 nan 0.000 0.485 139 D N 1.194 121.612 120.400 0.030 0.000 2.342 139 D HA 0.526 5.164 4.640 -0.004 0.000 0.243 139 D C -0.942 175.523 176.300 0.276 0.000 1.019 139 D CA -0.813 53.291 54.000 0.174 0.000 0.864 139 D CB 1.547 42.429 40.800 0.137 0.000 1.315 139 D HN 0.609 nan 8.370 nan 0.000 0.468 140 I N 1.767 122.590 120.570 0.422 0.000 2.493 140 I HA 0.219 4.387 4.170 -0.004 0.000 0.279 140 I C -0.230 176.065 176.117 0.298 0.000 1.045 140 I CA -0.940 60.565 61.300 0.341 0.000 1.106 140 I CB 1.416 39.638 38.000 0.371 0.000 1.216 140 I HN -0.006 nan 8.210 nan 0.000 0.459 141 K N 3.868 124.422 120.400 0.256 0.000 2.144 141 K HA 0.497 4.815 4.320 -0.004 0.000 0.270 141 K C -0.584 176.102 176.600 0.143 0.000 1.005 141 K CA -0.417 55.974 56.287 0.172 0.000 0.932 141 K CB 1.656 34.233 32.500 0.129 0.000 1.021 141 K HN 0.313 nan 8.250 nan 0.000 0.462 142 V N 3.726 123.663 119.914 0.039 0.000 2.333 142 V HA 0.195 4.313 4.120 -0.004 0.000 0.274 142 V C -0.359 175.689 176.094 -0.076 0.000 1.028 142 V CA -1.033 61.201 62.300 -0.110 0.000 0.851 142 V CB 1.407 33.132 31.823 -0.164 0.000 1.000 142 V HN 0.431 nan 8.190 nan 0.000 0.456 143 V N 4.476 124.347 119.914 -0.071 0.000 2.529 143 V HA 0.008 4.126 4.120 -0.004 0.000 0.292 143 V C 1.076 177.133 176.094 -0.061 0.000 1.028 143 V CA -0.087 62.200 62.300 -0.022 0.000 1.074 143 V CB 0.736 32.551 31.823 -0.013 0.000 0.958 143 V HN 0.894 nan 8.190 nan 0.000 0.481 144 D N 5.639 126.018 120.400 -0.035 0.000 2.512 144 D HA -0.082 4.556 4.640 -0.004 0.000 0.283 144 D C 1.415 177.690 176.300 -0.042 0.000 1.456 144 D CA 0.143 54.120 54.000 -0.038 0.000 1.224 144 D CB 0.167 40.955 40.800 -0.020 0.000 1.140 144 D HN 0.659 nan 8.370 nan 0.000 0.553 145 R N 2.961 123.427 120.500 -0.058 0.000 2.458 145 R HA -0.321 4.016 4.340 -0.004 0.000 0.159 145 R C 1.220 177.499 176.300 -0.034 0.000 0.706 145 R CA 2.366 58.437 56.100 -0.048 0.000 0.189 145 R CB -1.420 28.851 30.300 -0.047 0.000 0.585 145 R HN 0.358 nan 8.270 nan 0.000 0.225 146 D N 0.914 121.299 120.400 -0.026 0.000 2.358 146 D HA 0.115 4.752 4.640 -0.004 0.000 0.241 146 D C -0.475 175.815 176.300 -0.017 0.000 1.094 146 D CA 0.581 54.569 54.000 -0.020 0.000 0.907 146 D CB 0.161 40.952 40.800 -0.015 0.000 0.893 146 D HN 0.326 nan 8.370 nan 0.000 0.528 147 S N -0.050 115.638 115.700 -0.021 0.000 2.585 147 S HA 0.105 4.573 4.470 -0.004 0.000 0.277 147 S C 1.185 175.776 174.600 -0.016 0.000 1.241 147 S CA -0.744 57.447 58.200 -0.014 0.000 1.041 147 S CB 1.757 64.952 63.200 -0.009 0.000 0.987 147 S HN 0.030 nan 8.310 nan 0.000 0.512 148 E N 1.714 121.908 120.200 -0.010 0.000 2.208 148 E HA -0.276 4.072 4.350 -0.004 0.000 0.202 148 E C 1.940 178.527 176.600 -0.022 0.000 1.014 148 E CA 1.969 58.361 56.400 -0.013 0.000 0.819 148 E CB -0.120 29.575 29.700 -0.008 0.000 0.735 148 E HN 0.850 nan 8.360 nan 0.000 0.469 149 E N -0.068 120.120 120.200 -0.019 0.000 2.017 149 E HA -0.221 4.127 4.350 -0.004 0.000 0.193 149 E C 2.143 178.688 176.600 -0.091 0.000 0.997 149 E CA 1.407 57.784 56.400 -0.038 0.000 0.804 149 E CB -0.543 29.160 29.700 0.006 0.000 0.757 149 E HN 0.178 nan 8.360 nan 0.000 0.448 150 A N 0.981 123.754 122.820 -0.078 0.000 1.958 150 A HA -0.312 4.006 4.320 -0.004 0.000 0.221 150 A C 2.044 179.592 177.584 -0.059 0.000 1.178 150 A CA 2.113 54.099 52.037 -0.085 0.000 0.642 150 A CB -0.775 18.184 19.000 -0.068 0.000 0.816 150 A HN 0.371 nan 8.150 nan 0.000 0.453 151 E N 0.048 120.224 120.200 -0.040 0.000 2.033 151 E HA -0.202 4.145 4.350 -0.004 0.000 0.199 151 E C 1.946 178.537 176.600 -0.015 0.000 1.011 151 E CA 1.522 57.908 56.400 -0.023 0.000 0.815 151 E CB -0.366 29.324 29.700 -0.017 0.000 0.755 151 E HN 0.562 nan 8.360 nan 0.000 0.451 152 I N 1.021 121.575 120.570 -0.026 0.000 2.068 152 I HA -0.329 3.839 4.170 -0.004 0.000 0.238 152 I C 2.405 178.529 176.117 0.012 0.000 1.046 152 I CA 1.504 62.791 61.300 -0.022 0.000 1.306 152 I CB -1.556 36.416 38.000 -0.046 0.000 1.023 152 I HN 0.179 nan 8.210 nan 0.000 0.399 153 I N 0.471 121.025 120.570 -0.027 0.000 2.130 153 I HA -0.423 3.744 4.170 -0.004 0.000 0.241 153 I C 2.736 178.937 176.117 0.140 0.000 1.023 153 I CA 2.078 63.391 61.300 0.021 0.000 1.293 153 I CB -0.877 37.035 38.000 -0.146 0.000 1.001 153 I HN 0.232 nan 8.210 nan 0.000 0.407 154 R N 0.865 121.402 120.500 0.063 0.000 2.127 154 R HA -0.141 4.197 4.340 -0.004 0.000 0.238 154 R C 2.267 178.622 176.300 0.092 0.000 1.134 154 R CA 1.247 57.387 56.100 0.067 0.000 0.975 154 R CB -0.322 29.989 30.300 0.019 0.000 0.865 154 R HN 0.423 nan 8.270 nan 0.000 0.447 155 K N -0.588 119.867 120.400 0.092 0.000 2.032 155 K HA -0.207 4.111 4.320 -0.004 0.000 0.209 155 K C 1.911 178.638 176.600 0.212 0.000 1.048 155 K CA 1.402 57.754 56.287 0.108 0.000 0.927 155 K CB -0.324 32.215 32.500 0.065 0.000 0.712 155 K HN 0.128 nan 8.250 nan 0.000 0.441 156 Y N 1.547 121.909 120.300 0.103 0.000 2.207 156 Y HA -0.208 4.340 4.550 -0.004 0.000 0.287 156 Y C 2.002 178.080 175.900 0.296 0.000 1.156 156 Y CA 0.748 58.979 58.100 0.219 0.000 1.182 156 Y CB -0.407 38.195 38.460 0.237 0.000 0.979 156 Y HN -0.210 nan 8.280 nan 0.000 0.521 157 V N 0.165 120.248 119.914 0.283 0.000 2.548 157 V HA -0.220 3.898 4.120 -0.004 0.000 0.249 157 V C 2.314 178.403 176.094 -0.009 0.000 1.055 157 V CA 1.796 64.076 62.300 -0.032 0.000 1.065 157 V CB -0.675 31.099 31.823 -0.082 0.000 0.681 157 V HN 0.139 nan 8.190 nan 0.000 0.462 158 K N 2.302 122.745 120.400 0.071 0.000 1.977 158 K HA -0.213 4.105 4.320 -0.004 0.000 0.218 158 K C 1.606 178.248 176.600 0.070 0.000 1.051 158 K CA 2.535 58.858 56.287 0.060 0.000 0.953 158 K CB -0.857 31.678 32.500 0.058 0.000 0.727 158 K HN 0.512 nan 8.250 nan 0.000 0.445 159 N N -0.838 117.925 118.700 0.106 0.000 2.550 159 N HA -0.057 4.681 4.740 -0.004 0.000 0.186 159 N C 0.380 175.945 175.510 0.093 0.000 1.110 159 N CA 1.325 54.433 53.050 0.097 0.000 0.912 159 N CB 0.174 38.726 38.487 0.109 0.000 0.968 159 N HN 0.596 nan 8.380 nan 0.000 0.448 160 T N -4.287 110.317 114.554 0.083 0.000 3.145 160 T HA 0.057 4.405 4.350 -0.004 0.000 0.281 160 T C 0.069 174.653 174.700 -0.193 0.000 1.003 160 T CA -0.483 61.626 62.100 0.015 0.000 0.901 160 T CB -0.251 68.709 68.868 0.153 0.000 1.112 160 T HN 0.056 nan 8.240 nan 0.000 0.535 161 H N 2.727 121.689 119.070 -0.180 0.000 3.184 161 H HA 0.509 5.063 4.556 -0.003 0.000 0.274 161 H C 0.107 175.293 175.328 -0.237 0.000 0.962 161 H CA -0.077 55.822 56.048 -0.248 0.000 1.441 161 H CB 0.190 29.817 29.762 -0.224 0.000 1.518 161 H HN 0.566 nan 8.280 nan 0.000 0.539 162 A N 4.775 127.475 122.820 -0.199 0.000 2.276 162 A HA 0.373 4.691 4.320 -0.004 0.000 0.300 162 A C 1.419 178.981 177.584 -0.037 0.000 1.235 162 A CA 0.074 52.010 52.037 -0.170 0.000 0.867 162 A CB -0.024 18.673 19.000 -0.504 0.000 1.137 162 A HN 1.010 nan 8.150 nan 0.000 0.527 163 T N 0.956 115.518 114.554 0.014 0.000 5.690 163 T HA -0.474 3.874 4.350 -0.004 0.000 0.185 163 T C 1.820 176.557 174.700 0.063 0.000 1.700 163 T CA 3.900 66.026 62.100 0.044 0.000 1.180 163 T CB -2.381 66.546 68.868 0.097 0.000 1.351 163 T HN 2.008 nan 8.240 nan 0.000 0.460 164 T N 1.186 115.824 114.554 0.141 0.000 2.760 164 T HA -0.291 4.056 4.350 -0.004 0.000 0.269 164 T C 1.345 176.200 174.700 0.258 0.000 1.047 164 T CA 2.090 64.317 62.100 0.211 0.000 1.139 164 T CB -0.927 68.143 68.868 0.336 0.000 0.855 164 T HN 1.086 nan 8.240 nan 0.000 0.471 165 H N -0.737 118.350 119.070 0.029 0.000 2.562 165 H HA 0.389 4.943 4.556 -0.004 0.000 0.249 165 H C -0.494 174.710 175.328 -0.207 0.000 1.195 165 H CA -1.083 54.922 56.048 -0.072 0.000 0.938 165 H CB -1.091 28.643 29.762 -0.047 0.000 1.891 165 H HN 0.286 nan 8.280 nan 0.000 0.595 166 N N 2.204 120.843 118.700 -0.101 0.000 2.380 166 N HA 0.258 4.996 4.740 -0.004 0.000 0.292 166 N C -0.078 175.391 175.510 -0.069 0.000 1.302 166 N CA 0.651 53.578 53.050 -0.205 0.000 1.007 166 N CB 0.469 38.833 38.487 -0.206 0.000 1.408 166 N HN 0.668 nan 8.380 nan 0.000 0.487 167 A N 2.220 125.005 122.820 -0.057 0.000 2.540 167 A HA 0.418 4.736 4.320 -0.004 0.000 0.291 167 A C -0.959 176.630 177.584 0.008 0.000 1.083 167 A CA -1.090 50.852 52.037 -0.158 0.000 0.650 167 A CB 0.327 19.288 19.000 -0.064 0.000 1.292 167 A HN 0.521 nan 8.150 nan 0.000 0.435 168 Y N -0.541 119.785 120.300 0.043 0.000 3.364 168 Y HA 0.017 4.564 4.550 -0.004 0.000 0.386 168 Y C -0.572 175.173 175.900 -0.258 0.000 1.042 168 Y CA 1.011 58.989 58.100 -0.202 0.000 1.431 168 Y CB -0.290 37.705 38.460 -0.774 0.000 0.940 168 Y HN 0.900 nan 8.280 nan 0.000 0.585 169 D N 1.433 121.703 120.400 -0.217 0.000 2.566 169 D HA 0.719 5.356 4.640 -0.004 0.000 0.254 169 D C -1.823 174.364 176.300 -0.187 0.000 1.090 169 D CA -0.580 53.169 54.000 -0.419 0.000 1.034 169 D CB 1.676 42.228 40.800 -0.414 0.000 1.434 169 D HN 0.657 nan 8.370 nan 0.000 0.509 170 L N 1.103 122.210 121.223 -0.193 0.000 2.401 170 L HA 0.625 4.963 4.340 -0.004 0.000 0.266 170 L C -1.380 175.402 176.870 -0.146 0.000 0.991 170 L CA -0.389 54.367 54.840 -0.140 0.000 0.818 170 L CB 1.785 43.853 42.059 0.015 0.000 1.321 170 L HN 0.564 nan 8.230 nan 0.000 0.413 171 E N 2.155 122.244 120.200 -0.184 0.000 2.412 171 E HA 0.583 4.931 4.350 -0.004 0.000 0.279 171 E C -1.610 174.933 176.600 -0.095 0.000 0.984 171 E CA -0.881 55.449 56.400 -0.116 0.000 0.788 171 E CB 1.556 31.212 29.700 -0.073 0.000 1.277 171 E HN 0.144 nan 8.360 nan 0.000 0.455 172 V N 2.714 122.591 119.914 -0.062 0.000 2.368 172 V HA 0.195 4.312 4.120 -0.004 0.000 0.266 172 V C 0.839 176.911 176.094 -0.036 0.000 1.045 172 V CA -0.169 62.104 62.300 -0.045 0.000 0.899 172 V CB 0.104 31.910 31.823 -0.029 0.000 1.006 172 V HN 0.726 nan 8.190 nan 0.000 0.470 173 I N 1.898 122.455 120.570 -0.022 0.000 2.206 173 I HA 0.059 4.227 4.170 -0.004 0.000 0.239 173 I C 0.563 176.657 176.117 -0.039 0.000 1.078 173 I CA 1.237 62.528 61.300 -0.014 0.000 1.367 173 I CB 0.242 38.252 38.000 0.016 0.000 1.078 173 I HN 0.577 nan 8.210 nan 0.000 0.413 174 D N 0.170 120.540 120.400 -0.049 0.000 2.490 174 D HA 0.470 5.108 4.640 -0.004 0.000 0.232 174 D C -0.872 175.290 176.300 -0.229 0.000 1.053 174 D CA -0.361 53.525 54.000 -0.190 0.000 0.914 174 D CB 3.203 43.805 40.800 -0.330 0.000 1.431 174 D HN 0.010 nan 8.370 nan 0.000 0.483 175 I N 0.606 120.962 120.570 -0.357 0.000 2.521 175 I HA 0.364 4.531 4.170 -0.004 0.000 0.277 175 I C -1.486 174.510 176.117 -0.202 0.000 1.054 175 I CA -0.620 60.557 61.300 -0.205 0.000 1.117 175 I CB -0.019 37.927 38.000 -0.090 0.000 1.217 175 I HN 0.097 nan 8.210 nan 0.000 0.469 176 F N 5.288 125.307 119.950 0.115 0.000 2.410 176 F HA 0.455 4.980 4.527 -0.004 0.000 0.348 176 F C 0.519 176.455 175.800 0.228 0.000 1.106 176 F CA -0.728 57.359 58.000 0.144 0.000 1.163 176 F CB 0.759 39.834 39.000 0.124 0.000 1.129 176 F HN 0.402 nan 8.300 nan 0.000 0.516 177 K N 5.035 125.656 120.400 0.368 0.000 2.249 177 K HA 0.492 4.810 4.320 -0.004 0.000 0.280 177 K C -0.939 175.777 176.600 0.194 0.000 1.033 177 K CA -0.261 56.194 56.287 0.279 0.000 0.946 177 K CB 0.394 33.022 32.500 0.214 0.000 1.005 177 K HN 0.623 nan 8.250 nan 0.000 0.469 178 I N 2.462 123.078 120.570 0.076 0.000 2.499 178 I HA 0.381 4.549 4.170 -0.004 0.000 0.288 178 I C -0.788 175.328 176.117 -0.001 0.000 1.048 178 I CA -0.883 60.456 61.300 0.064 0.000 1.062 178 I CB 1.978 40.018 38.000 0.067 0.000 1.238 178 I HN 0.607 nan 8.210 nan 0.000 0.426 179 E N 6.468 126.679 120.200 0.019 0.000 2.102 179 E HA 0.377 4.725 4.350 -0.004 0.000 0.263 179 E C -0.708 175.893 176.600 0.001 0.000 0.894 179 E CA -0.721 55.676 56.400 -0.005 0.000 0.746 179 E CB 1.334 31.033 29.700 -0.002 0.000 1.129 179 E HN 0.704 nan 8.360 nan 0.000 0.416 180 R N 1.561 122.054 120.500 -0.011 0.000 2.560 180 R HA 0.251 4.588 4.340 -0.004 0.000 0.270 180 R C 0.266 176.559 176.300 -0.013 0.000 1.074 180 R CA -0.761 55.331 56.100 -0.013 0.000 1.140 180 R CB 1.121 31.412 30.300 -0.016 0.000 1.073 180 R HN 0.416 nan 8.270 nan 0.000 0.527 181 E N 0.999 121.188 120.200 -0.017 0.000 2.498 181 E HA -0.044 4.303 4.350 -0.004 0.000 0.252 181 E C 0.553 177.152 176.600 -0.001 0.000 1.025 181 E CA 1.295 57.688 56.400 -0.012 0.000 0.938 181 E CB 0.186 29.874 29.700 -0.021 0.000 0.947 181 E HN 0.888 nan 8.360 nan 0.000 0.478 182 G N 4.810 113.613 108.800 0.006 0.000 2.245 182 G HA2 -0.401 3.557 3.960 -0.004 0.000 0.264 182 G HA3 -0.401 3.557 3.960 -0.004 0.000 0.264 182 G C 0.840 175.754 174.900 0.025 0.000 0.985 182 G CA 0.565 45.674 45.100 0.014 0.000 0.625 182 G HN 0.687 nan 8.290 nan 0.000 0.536 183 E N -0.373 119.837 120.200 0.016 0.000 2.396 183 E HA -0.103 4.245 4.350 -0.004 0.000 0.200 183 E C 2.384 179.019 176.600 0.059 0.000 1.023 183 E CA 1.055 57.472 56.400 0.028 0.000 0.857 183 E CB -0.394 29.304 29.700 -0.003 0.000 0.775 183 E HN 0.653 nan 8.360 nan 0.000 0.525 184 C N 0.515 119.846 119.300 0.052 0.000 2.496 184 C HA -0.144 4.314 4.460 -0.004 0.000 0.281 184 C C 2.357 177.414 174.990 0.110 0.000 1.250 184 C CA 0.742 59.812 59.018 0.087 0.000 1.717 184 C CB -0.685 27.090 27.740 0.058 0.000 2.082 184 C HN 0.530 nan 8.230 nan 0.000 0.472 185 Q N 0.295 120.136 119.800 0.067 0.000 2.175 185 Q HA -0.330 4.008 4.340 -0.004 0.000 0.234 185 Q C 2.121 178.173 176.000 0.086 0.000 1.081 185 Q CA 2.233 58.071 55.803 0.060 0.000 0.940 185 Q CB -1.130 27.632 28.738 0.040 0.000 1.032 185 Q HN 0.674 nan 8.270 nan 0.000 0.478 186 R N -0.923 119.636 120.500 0.100 0.000 2.140 186 R HA -0.234 4.104 4.340 -0.004 0.000 0.250 186 R C 2.310 178.750 176.300 0.233 0.000 1.150 186 R CA 1.986 58.168 56.100 0.137 0.000 0.966 186 R CB -0.435 29.938 30.300 0.122 0.000 0.869 186 R HN 0.384 nan 8.270 nan 0.000 0.445 187 Y N 1.123 121.482 120.300 0.099 0.000 2.395 187 Y HA -0.101 4.447 4.550 -0.003 0.000 0.293 187 Y C 1.949 177.931 175.900 0.136 0.000 1.123 187 Y CA 1.122 59.309 58.100 0.146 0.000 1.227 187 Y CB -0.058 38.445 38.460 0.071 0.000 1.012 187 Y HN -0.037 nan 8.280 nan 0.000 0.552 188 K N 0.120 120.575 120.400 0.092 0.000 2.056 188 K HA -0.297 4.020 4.320 -0.004 0.000 0.225 188 K C -0.561 175.919 176.600 -0.199 0.000 1.053 188 K CA 2.891 59.150 56.287 -0.047 0.000 0.966 188 K CB -1.386 31.108 32.500 -0.011 0.000 0.735 188 K HN 0.245 nan 8.250 nan 0.000 0.455 189 P HA -0.218 nan 4.420 nan 0.000 0.218 189 P C 1.114 178.022 177.300 -0.654 0.000 1.165 189 P CA 1.852 64.663 63.100 -0.481 0.000 0.922 189 P CB -0.168 31.153 31.700 -0.631 0.000 0.794 190 F N -0.612 119.106 119.950 -0.387 0.000 2.451 190 F HA -0.042 4.480 4.527 -0.007 0.000 0.299 190 F C 1.982 177.227 175.800 -0.925 0.000 1.101 190 F CA 0.877 58.516 58.000 -0.601 0.000 1.436 190 F CB -0.932 37.741 39.000 -0.545 0.000 1.074 190 F HN -0.158 nan 8.300 nan 0.000 0.553 191 K N 0.407 120.324 120.400 -0.805 0.000 2.520 191 K HA -0.143 4.174 4.320 -0.004 0.000 0.197 191 K C 0.563 177.047 176.600 -0.192 0.000 1.043 191 K CA 1.015 57.050 56.287 -0.419 0.000 0.944 191 K CB -0.288 32.107 32.500 -0.175 0.000 0.770 191 K HN 0.455 nan 8.250 nan 0.000 0.480 192 Q N 0.530 120.209 119.800 -0.202 0.000 2.106 192 Q HA 0.152 4.490 4.340 -0.004 0.000 0.273 192 Q C -1.035 174.932 176.000 -0.056 0.000 0.853 192 Q CA -0.321 55.422 55.803 -0.101 0.000 1.118 192 Q CB 0.685 29.358 28.738 -0.109 0.000 1.240 192 Q HN 0.007 nan 8.270 nan 0.000 0.445 193 L N 1.788 122.996 121.223 -0.025 0.000 2.350 193 L HA 0.259 4.597 4.340 -0.004 0.000 0.275 193 L C 0.504 177.468 176.870 0.157 0.000 1.099 193 L CA -0.328 54.572 54.840 0.099 0.000 0.808 193 L CB 0.407 42.562 42.059 0.160 0.000 1.149 193 L HN 0.244 nan 8.230 nan 0.000 0.442 194 H N 2.366 121.476 119.070 0.066 0.000 2.307 194 H HA 0.119 4.672 4.556 -0.005 0.000 0.349 194 H C 0.310 175.675 175.328 0.062 0.000 1.754 194 H CA -0.100 55.980 56.048 0.053 0.000 1.431 194 H CB -0.227 29.563 29.762 0.047 0.000 1.666 194 H HN 0.796 nan 8.280 nan 0.000 0.582 195 N N -0.417 118.312 118.700 0.050 0.000 2.698 195 N HA -0.233 4.505 4.740 -0.004 0.000 0.258 195 N C -0.971 174.509 175.510 -0.049 0.000 0.978 195 N CA 0.507 53.533 53.050 -0.039 0.000 0.777 195 N CB -0.877 37.550 38.487 -0.101 0.000 0.907 195 N HN 0.539 nan 8.380 nan 0.000 0.543 196 R N 1.008 121.503 120.500 -0.009 0.000 2.357 196 R HA 0.480 4.817 4.340 -0.004 0.000 0.296 196 R C 0.117 176.374 176.300 -0.071 0.000 1.052 196 R CA -0.124 55.968 56.100 -0.014 0.000 0.988 196 R CB 0.913 31.246 30.300 0.054 0.000 1.025 196 R HN 0.225 nan 8.270 nan 0.000 0.469 197 R N 2.541 122.954 120.500 -0.144 0.000 2.584 197 R HA 0.244 4.581 4.340 -0.004 0.000 0.276 197 R C -1.499 174.660 176.300 -0.235 0.000 1.046 197 R CA -1.231 54.748 56.100 -0.202 0.000 0.906 197 R CB 1.658 31.775 30.300 -0.304 0.000 1.215 197 R HN 0.231 nan 8.270 nan 0.000 0.449 198 L N 4.428 125.540 121.223 -0.185 0.000 2.315 198 L HA 0.403 4.740 4.340 -0.004 0.000 0.283 198 L C -0.990 175.777 176.870 -0.172 0.000 1.089 198 L CA 0.382 55.122 54.840 -0.167 0.000 0.833 198 L CB 0.364 42.371 42.059 -0.088 0.000 1.170 198 L HN 0.452 nan 8.230 nan 0.000 0.442 199 L N 3.319 124.401 121.223 -0.235 0.000 2.350 199 L HA 0.474 4.811 4.340 -0.004 0.000 0.260 199 L C -1.120 175.709 176.870 -0.068 0.000 1.015 199 L CA -0.866 53.881 54.840 -0.155 0.000 0.821 199 L CB 1.634 43.642 42.059 -0.086 0.000 1.370 199 L HN 0.445 nan 8.230 nan 0.000 0.416 200 W N 0.077 121.473 121.300 0.160 0.000 2.253 200 W HA 0.227 4.885 4.660 -0.004 0.000 0.322 200 W C 0.263 177.004 176.519 0.370 0.000 1.342 200 W CA -0.053 57.403 57.345 0.185 0.000 1.218 200 W CB -0.143 29.338 29.460 0.034 0.000 1.205 200 W HN 0.343 nan 8.180 nan 0.000 0.551 201 H N 2.266 121.646 119.070 0.516 0.000 2.821 201 H HA 0.409 4.963 4.556 -0.003 0.000 0.262 201 H C 0.444 175.927 175.328 0.259 0.000 1.402 201 H CA -0.428 55.785 56.048 0.274 0.000 1.293 201 H CB -0.236 29.619 29.762 0.154 0.000 1.533 201 H HN 0.520 nan 8.280 nan 0.000 0.528 202 G N 2.499 111.153 108.800 -0.244 0.000 2.372 202 G HA2 0.419 4.377 3.960 -0.004 0.000 0.283 202 G HA3 0.419 4.377 3.960 -0.004 0.000 0.283 202 G C -0.733 174.105 174.900 -0.104 0.000 1.177 202 G CA -0.419 44.668 45.100 -0.022 0.000 0.842 202 G HN 0.562 nan 8.290 nan 0.000 0.503 203 S N 0.043 115.851 115.700 0.180 0.000 2.579 203 S HA 0.440 4.908 4.470 -0.004 0.000 0.272 203 S C 0.195 175.004 174.600 0.348 0.000 1.141 203 S CA -0.914 57.389 58.200 0.171 0.000 0.843 203 S CB 1.207 64.397 63.200 -0.018 0.000 1.122 203 S HN 0.839 nan 8.310 nan 0.000 0.468 204 R N 2.493 123.169 120.500 0.294 0.000 3.247 204 R HA 0.148 4.486 4.340 -0.004 0.000 0.212 204 R C 1.074 177.560 176.300 0.310 0.000 1.604 204 R CA 0.999 57.267 56.100 0.281 0.000 1.279 204 R CB -1.547 28.906 30.300 0.255 0.000 1.277 204 R HN 1.046 nan 8.270 nan 0.000 0.669 205 T N -0.890 113.966 114.554 0.504 0.000 11.558 205 T HA -0.453 3.895 4.350 -0.004 0.000 0.419 205 T C 1.696 176.580 174.700 0.307 0.000 1.442 205 T CA 3.041 65.370 62.100 0.382 0.000 2.408 205 T CB -2.072 66.865 68.868 0.114 0.000 2.890 205 T HN 0.744 nan 8.240 nan 0.000 0.961 206 T N 1.140 115.806 114.554 0.187 0.000 2.751 206 T HA -0.273 4.075 4.350 -0.004 0.000 0.268 206 T C 1.754 176.508 174.700 0.089 0.000 1.045 206 T CA 2.261 64.432 62.100 0.119 0.000 1.142 206 T CB -0.834 68.096 68.868 0.103 0.000 0.851 206 T HN 0.697 nan 8.240 nan 0.000 0.474 207 N N 1.408 120.171 118.700 0.104 0.000 2.036 207 N HA -0.039 4.698 4.740 -0.004 0.000 0.195 207 N C 1.516 176.971 175.510 -0.093 0.000 1.037 207 N CA 1.649 54.699 53.050 -0.001 0.000 0.855 207 N CB -0.831 37.629 38.487 -0.045 0.000 1.033 207 N HN 0.538 nan 8.380 nan 0.000 0.423 208 F N 1.316 121.254 119.950 -0.020 0.000 2.216 208 F HA -0.019 4.506 4.527 -0.003 0.000 0.300 208 F C 2.373 178.081 175.800 -0.155 0.000 1.085 208 F CA 0.648 58.617 58.000 -0.053 0.000 1.326 208 F CB -1.087 37.895 39.000 -0.031 0.000 1.027 208 F HN 0.007 nan 8.300 nan 0.000 0.497 209 A N 0.490 123.256 122.820 -0.089 0.000 1.915 209 A HA -0.209 4.109 4.320 -0.004 0.000 0.220 209 A C 2.522 179.959 177.584 -0.245 0.000 1.198 209 A CA 2.288 54.094 52.037 -0.386 0.000 0.647 209 A CB -1.525 17.166 19.000 -0.515 0.000 0.825 209 A HN 0.441 nan 8.150 nan 0.000 0.456 210 G N -1.455 107.264 108.800 -0.136 0.000 2.921 210 G HA2 0.243 4.201 3.960 -0.004 0.000 0.213 210 G HA3 0.243 4.201 3.960 -0.004 0.000 0.213 210 G C 1.267 176.110 174.900 -0.096 0.000 1.143 210 G CA 0.479 45.523 45.100 -0.092 0.000 0.764 210 G HN 0.458 nan 8.290 nan 0.000 0.542 211 I N 0.203 120.688 120.570 -0.141 0.000 2.614 211 I HA -0.057 4.111 4.170 -0.004 0.000 0.258 211 I C 2.240 178.307 176.117 -0.083 0.000 1.189 211 I CA 0.678 61.884 61.300 -0.157 0.000 1.462 211 I CB 0.019 37.834 38.000 -0.308 0.000 1.092 211 I HN 0.123 nan 8.210 nan 0.000 0.442 212 L N -0.141 121.054 121.223 -0.048 0.000 2.298 212 L HA -0.049 4.289 4.340 -0.004 0.000 0.209 212 L C 2.710 179.564 176.870 -0.027 0.000 1.084 212 L CA 0.907 55.740 54.840 -0.011 0.000 0.816 212 L CB -0.274 41.798 42.059 0.022 0.000 0.967 212 L HN 0.227 nan 8.230 nan 0.000 0.460 213 S N -1.206 114.471 115.700 -0.039 0.000 2.357 213 S HA -0.134 4.334 4.470 -0.004 0.000 0.221 213 S C 1.734 176.316 174.600 -0.030 0.000 1.031 213 S CA 0.600 58.783 58.200 -0.028 0.000 0.982 213 S CB -0.261 62.931 63.200 -0.014 0.000 0.853 213 S HN 0.301 nan 8.310 nan 0.000 0.458 214 Q N 1.662 121.437 119.800 -0.041 0.000 2.280 214 Q HA 0.355 4.693 4.340 -0.004 0.000 0.202 214 Q C 1.010 176.982 176.000 -0.048 0.000 0.903 214 Q CA 0.453 56.233 55.803 -0.038 0.000 0.948 214 Q CB -0.251 28.465 28.738 -0.036 0.000 1.058 214 Q HN 0.723 nan 8.270 nan 0.000 0.493 215 G N 1.169 109.938 108.800 -0.053 0.000 2.967 215 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.684 215 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.684 215 G C -0.230 174.611 174.900 -0.099 0.000 1.596 215 G CA -0.513 44.548 45.100 -0.065 0.000 1.102 215 G HN 0.318 nan 8.290 nan 0.000 0.596 216 L N 0.542 121.688 121.223 -0.128 0.000 2.503 216 L HA 0.333 4.671 4.340 -0.004 0.000 0.287 216 L C 1.395 178.167 176.870 -0.163 0.000 1.252 216 L CA 0.581 55.301 54.840 -0.199 0.000 0.835 216 L CB 0.360 42.261 42.059 -0.264 0.000 1.099 216 L HN 0.850 nan 8.230 nan 0.000 0.516 217 R N 1.199 121.589 120.500 -0.183 0.000 2.870 217 R HA 0.723 5.061 4.340 -0.004 0.000 0.262 217 R C -1.371 174.853 176.300 -0.127 0.000 1.112 217 R CA -0.773 55.253 56.100 -0.123 0.000 0.976 217 R CB 2.187 32.431 30.300 -0.093 0.000 1.261 217 R HN 0.622 nan 8.270 nan 0.000 0.453 218 I N -1.022 119.482 120.570 -0.109 0.000 2.894 218 I HA 0.688 4.856 4.170 -0.004 0.000 0.302 218 I C -0.786 175.240 176.117 -0.153 0.000 1.188 218 I CA -0.918 60.303 61.300 -0.133 0.000 1.014 218 I CB 2.204 40.123 38.000 -0.135 0.000 1.242 218 I HN 0.751 nan 8.210 nan 0.000 0.430 219 A N 5.689 128.373 122.820 -0.227 0.000 2.547 219 A HA 0.430 4.748 4.320 -0.004 0.000 0.233 219 A C -2.371 175.034 177.584 -0.298 0.000 1.067 219 A CA -0.543 51.320 52.037 -0.291 0.000 0.763 219 A CB -0.912 17.815 19.000 -0.454 0.000 1.007 219 A HN 0.645 nan 8.150 nan 0.000 0.506 220 P HA 0.191 nan 4.420 nan 0.000 0.276 220 P C -1.981 175.171 177.300 -0.247 0.000 1.252 220 P CA -1.452 61.500 63.100 -0.247 0.000 0.802 220 P CB 0.062 31.627 31.700 -0.224 0.000 1.035 221 P HA -0.275 nan 4.420 nan 0.000 0.224 221 P C 1.141 178.385 177.300 -0.093 0.000 1.153 221 P CA 1.922 64.970 63.100 -0.086 0.000 0.947 221 P CB -0.232 31.440 31.700 -0.047 0.000 0.790 222 E N -0.146 119.999 120.200 -0.092 0.000 2.284 222 E HA -0.061 4.287 4.350 -0.004 0.000 0.200 222 E C 1.094 177.665 176.600 -0.048 0.000 1.008 222 E CA 1.026 57.399 56.400 -0.044 0.000 0.829 222 E CB -0.708 29.019 29.700 0.044 0.000 0.744 222 E HN 0.385 nan 8.360 nan 0.000 0.491 223 A N 1.339 124.032 122.820 -0.212 0.000 2.327 223 A HA 0.364 4.682 4.320 -0.004 0.000 0.283 223 A C -2.340 175.291 177.584 0.078 0.000 1.127 223 A CA -1.689 50.267 52.037 -0.134 0.000 0.810 223 A CB 0.218 18.927 19.000 -0.484 0.000 1.066 223 A HN -0.145 nan 8.150 nan 0.000 0.492 224 P HA -0.057 nan 4.420 nan 0.000 0.253 224 P C 0.871 178.345 177.300 0.291 0.000 1.159 224 P CA 0.400 63.602 63.100 0.169 0.000 0.779 224 P CB 0.423 32.187 31.700 0.106 0.000 0.745 225 V N 3.788 123.815 119.914 0.189 0.000 3.078 225 V HA -0.160 3.958 4.120 -0.004 0.000 0.265 225 V C 1.488 177.760 176.094 0.297 0.000 1.122 225 V CA 2.365 64.831 62.300 0.277 0.000 1.141 225 V CB -1.036 30.902 31.823 0.192 0.000 0.735 225 V HN 0.547 nan 8.190 nan 0.000 0.498 226 T N -0.992 113.571 114.554 0.016 0.000 3.072 226 T HA -0.020 4.328 4.350 -0.004 0.000 0.266 226 T C 1.768 176.346 174.700 -0.204 0.000 1.127 226 T CA 0.823 62.719 62.100 -0.339 0.000 1.107 226 T CB -0.406 68.218 68.868 -0.407 0.000 0.910 226 T HN 0.572 nan 8.240 nan 0.000 0.513 227 G N 0.266 109.000 108.800 -0.109 0.000 2.625 227 G HA2 0.080 4.038 3.960 -0.004 0.000 0.214 227 G HA3 0.080 4.038 3.960 -0.004 0.000 0.214 227 G C -0.225 174.165 174.900 -0.849 0.000 1.132 227 G CA 0.102 44.853 45.100 -0.583 0.000 0.782 227 G HN 0.565 nan 8.290 nan 0.000 0.538 228 Y N -2.101 118.258 120.300 0.097 0.000 2.421 228 Y HA 0.412 4.960 4.550 -0.002 0.000 0.339 228 Y C 0.900 176.928 175.900 0.213 0.000 0.996 228 Y CA -1.222 56.951 58.100 0.122 0.000 1.046 228 Y CB 1.687 40.246 38.460 0.165 0.000 1.226 228 Y HN -0.072 nan 8.280 nan 0.000 0.445 229 M N 1.287 120.985 119.600 0.163 0.000 2.144 229 M HA -0.142 4.336 4.480 -0.004 0.000 0.260 229 M C -0.293 175.847 176.300 -0.267 0.000 1.067 229 M CA 2.219 57.440 55.300 -0.131 0.000 1.095 229 M CB 0.003 32.315 32.600 -0.480 0.000 1.365 229 M HN 0.687 nan 8.290 nan 0.000 0.406 230 F N 0.925 121.141 119.950 0.443 0.000 2.942 230 F HA 0.462 4.986 4.527 -0.005 0.000 0.324 230 F C 1.083 177.095 175.800 0.353 0.000 1.265 230 F CA 0.014 58.174 58.000 0.267 0.000 1.255 230 F CB -0.582 38.488 39.000 0.118 0.000 1.048 230 F HN 0.338 nan 8.300 nan 0.000 0.512 231 G N 1.714 110.844 108.800 0.549 0.000 2.668 231 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.266 231 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.266 231 G C -0.236 174.858 174.900 0.324 0.000 1.328 231 G CA -0.429 44.966 45.100 0.492 0.000 0.911 231 G HN 0.422 nan 8.290 nan 0.000 0.567 232 K N 0.940 121.409 120.400 0.114 0.000 2.334 232 K HA 0.642 4.959 4.320 -0.004 0.000 0.265 232 K C 0.508 177.051 176.600 -0.095 0.000 1.039 232 K CA 0.073 56.259 56.287 -0.169 0.000 0.920 232 K CB 1.168 33.271 32.500 -0.661 0.000 1.160 232 K HN 1.179 nan 8.250 nan 0.000 0.451 233 G N 2.874 111.502 108.800 -0.286 0.000 3.392 233 G HA2 0.496 4.454 3.960 -0.004 0.000 0.185 233 G HA3 0.496 4.454 3.960 -0.004 0.000 0.185 233 G C -0.891 173.857 174.900 -0.254 0.000 1.206 233 G CA -0.752 44.065 45.100 -0.472 0.000 0.776 233 G HN 0.490 nan 8.290 nan 0.000 0.697 234 I N 0.897 121.255 120.570 -0.354 0.000 2.476 234 I HA 0.326 4.494 4.170 -0.004 0.000 0.281 234 I C -1.432 174.466 176.117 -0.365 0.000 1.040 234 I CA -0.503 60.644 61.300 -0.255 0.000 1.094 234 I CB 1.825 39.688 38.000 -0.227 0.000 1.219 234 I HN 0.212 nan 8.210 nan 0.000 0.450 235 Y N 5.756 125.801 120.300 -0.425 0.000 2.301 235 Y HA 0.581 5.129 4.550 -0.003 0.000 0.325 235 Y C -0.288 175.397 175.900 -0.359 0.000 1.203 235 Y CA -0.304 57.641 58.100 -0.257 0.000 1.255 235 Y CB 0.856 39.249 38.460 -0.112 0.000 1.232 235 Y HN 0.297 nan 8.280 nan 0.000 0.501 236 F N 0.128 120.277 119.950 0.332 0.000 2.654 236 F HA 0.723 5.247 4.527 -0.005 0.000 0.308 236 F C -0.429 175.607 175.800 0.393 0.000 1.108 236 F CA -1.104 57.099 58.000 0.339 0.000 0.957 236 F CB 1.725 40.878 39.000 0.255 0.000 1.309 236 F HN 0.504 nan 8.300 nan 0.000 0.446 237 A N 0.542 123.730 122.820 0.614 0.000 2.423 237 A HA 0.636 4.954 4.320 -0.004 0.000 0.304 237 A C -0.812 177.134 177.584 0.604 0.000 1.104 237 A CA -0.579 51.794 52.037 0.560 0.000 0.757 237 A CB 1.114 20.342 19.000 0.380 0.000 1.313 237 A HN 0.769 nan 8.150 nan 0.000 0.423 238 D N -0.133 120.620 120.400 0.589 0.000 2.417 238 D HA 0.152 4.789 4.640 -0.004 0.000 0.207 238 D C 0.205 176.789 176.300 0.474 0.000 1.075 238 D CA 0.200 54.527 54.000 0.545 0.000 0.851 238 D CB 0.022 41.104 40.800 0.470 0.000 0.976 238 D HN 0.284 nan 8.370 nan 0.000 0.505 239 M N 1.029 120.761 119.600 0.220 0.000 2.318 239 M HA 0.192 4.670 4.480 -0.004 0.000 0.347 239 M C 1.124 177.208 176.300 -0.359 0.000 1.175 239 M CA -0.620 54.633 55.300 -0.078 0.000 1.075 239 M CB 2.226 34.600 32.600 -0.377 0.000 1.614 239 M HN -0.112 nan 8.290 nan 0.000 0.456 240 V N 2.416 121.939 119.914 -0.652 0.000 2.788 240 V HA -0.115 4.002 4.120 -0.004 0.000 0.251 240 V C 1.879 177.504 176.094 -0.782 0.000 1.068 240 V CA 1.787 63.362 62.300 -1.208 0.000 1.090 240 V CB 0.234 30.994 31.823 -1.771 0.000 0.710 240 V HN 0.994 nan 8.190 nan 0.000 0.467 241 S N 0.546 115.835 115.700 -0.685 0.000 2.452 241 S HA -0.420 4.048 4.470 -0.004 0.000 0.253 241 S C 1.867 176.440 174.600 -0.045 0.000 1.061 241 S CA 2.633 60.558 58.200 -0.458 0.000 1.273 241 S CB -0.641 61.993 63.200 -0.943 0.000 1.191 241 S HN 0.657 nan 8.310 nan 0.000 0.430 242 K N 0.595 121.000 120.400 0.008 0.000 2.148 242 K HA -0.198 4.120 4.320 -0.004 0.000 0.213 242 K C 2.237 179.031 176.600 0.323 0.000 1.050 242 K CA 2.008 58.448 56.287 0.254 0.000 0.932 242 K CB -0.299 32.374 32.500 0.287 0.000 0.717 242 K HN 0.319 nan 8.250 nan 0.000 0.462 243 S N -0.647 115.180 115.700 0.212 0.000 2.406 243 S HA 0.007 4.474 4.470 -0.004 0.000 0.224 243 S C 1.960 176.672 174.600 0.186 0.000 1.030 243 S CA 0.733 59.093 58.200 0.265 0.000 0.958 243 S CB -0.030 63.250 63.200 0.133 0.000 0.811 243 S HN 0.496 nan 8.310 nan 0.000 0.489 244 A N 2.697 125.547 122.820 0.051 0.000 1.930 244 A HA -0.112 4.206 4.320 -0.004 0.000 0.217 244 A C 1.951 179.569 177.584 0.056 0.000 1.175 244 A CA 1.158 53.273 52.037 0.131 0.000 0.627 244 A CB -0.739 18.348 19.000 0.144 0.000 0.815 244 A HN 0.434 nan 8.150 nan 0.000 0.443 245 N N -0.908 117.782 118.700 -0.016 0.000 2.132 245 N HA -0.213 4.524 4.740 -0.004 0.000 0.191 245 N C 0.989 176.144 175.510 -0.591 0.000 1.015 245 N CA 1.590 54.454 53.050 -0.309 0.000 0.864 245 N CB -0.370 37.903 38.487 -0.357 0.000 1.006 245 N HN 0.614 nan 8.380 nan 0.000 0.430 246 Y N 0.358 120.481 120.300 -0.294 0.000 2.688 246 Y HA -0.063 4.485 4.550 -0.003 0.000 0.311 246 Y C 2.197 177.923 175.900 -0.289 0.000 1.185 246 Y CA 0.116 57.995 58.100 -0.369 0.000 1.336 246 Y CB -0.579 37.802 38.460 -0.131 0.000 1.015 246 Y HN 0.240 nan 8.280 nan 0.000 0.522 247 C N -2.516 116.631 119.300 -0.255 0.000 2.495 247 C HA 0.021 4.479 4.460 -0.004 0.000 0.275 247 C C 0.482 175.391 174.990 -0.136 0.000 1.392 247 C CA 0.092 59.022 59.018 -0.147 0.000 1.766 247 C CB -1.438 26.204 27.740 -0.164 0.000 1.933 247 C HN 0.706 nan 8.230 nan 0.000 0.519 248 H N 1.304 120.219 119.070 -0.259 0.000 2.819 248 H HA -0.125 4.428 4.556 -0.004 0.000 0.323 248 H C 0.221 175.403 175.328 -0.244 0.000 1.243 248 H CA 0.766 56.683 56.048 -0.218 0.000 1.163 248 H CB -2.059 27.627 29.762 -0.128 0.000 1.493 248 H HN 0.686 nan 8.280 nan 0.000 0.434 249 T N -1.118 113.218 114.554 -0.363 0.000 2.744 249 T HA 0.652 4.999 4.350 -0.004 0.000 0.291 249 T C 0.656 175.292 174.700 -0.107 0.000 0.957 249 T CA -0.215 61.679 62.100 -0.344 0.000 1.002 249 T CB 2.178 70.599 68.868 -0.745 0.000 0.919 249 T HN 0.434 nan 8.240 nan 0.000 0.468 250 S N 2.889 118.554 115.700 -0.058 0.000 2.823 250 S HA 0.377 4.845 4.470 -0.004 0.000 0.316 250 S C 1.090 175.547 174.600 -0.238 0.000 1.116 250 S CA -1.116 57.002 58.200 -0.138 0.000 0.911 250 S CB 0.940 64.053 63.200 -0.145 0.000 1.276 250 S HN 0.561 nan 8.310 nan 0.000 0.565 251 Q N 0.293 119.821 119.800 -0.452 0.000 2.449 251 Q HA 0.100 4.438 4.340 -0.004 0.000 0.214 251 Q C 0.604 176.507 176.000 -0.161 0.000 0.986 251 Q CA 1.324 56.894 55.803 -0.389 0.000 0.893 251 Q CB -0.638 27.880 28.738 -0.368 0.000 0.940 251 Q HN 0.898 nan 8.270 nan 0.000 0.477 252 G N 1.403 110.141 108.800 -0.104 0.000 2.174 252 G HA2 0.196 4.153 3.960 -0.004 0.000 0.312 252 G HA3 0.196 4.153 3.960 -0.004 0.000 0.312 252 G C -1.721 173.159 174.900 -0.032 0.000 1.663 252 G CA -1.007 44.067 45.100 -0.044 0.000 0.920 252 G HN 0.144 nan 8.290 nan 0.000 0.664 253 D N 3.455 123.848 120.400 -0.012 0.000 2.923 253 D HA 0.088 4.726 4.640 -0.004 0.000 0.220 253 D C -1.430 174.889 176.300 0.031 0.000 1.099 253 D CA -0.362 53.646 54.000 0.013 0.000 0.807 253 D CB 1.344 42.151 40.800 0.013 0.000 1.155 253 D HN 0.275 nan 8.370 nan 0.000 0.524 254 P HA 0.226 nan 4.420 nan 0.000 0.269 254 P C -0.379 177.093 177.300 0.287 0.000 1.478 254 P CA -0.102 63.146 63.100 0.246 0.000 1.045 254 P CB 0.459 32.321 31.700 0.270 0.000 1.512 255 I N -0.246 120.428 120.570 0.174 0.000 2.608 255 I HA 0.682 4.850 4.170 -0.004 0.000 0.295 255 I C -0.298 175.910 176.117 0.151 0.000 1.049 255 I CA -0.573 60.842 61.300 0.193 0.000 1.063 255 I CB 2.534 40.605 38.000 0.118 0.000 1.248 255 I HN -0.090 nan 8.210 nan 0.000 0.424 256 G N 6.335 115.249 108.800 0.191 0.000 2.715 256 G HA2 0.430 4.388 3.960 -0.004 0.000 0.297 256 G HA3 0.430 4.388 3.960 -0.004 0.000 0.297 256 G C -1.297 173.658 174.900 0.093 0.000 1.386 256 G CA -0.640 44.544 45.100 0.141 0.000 1.157 256 G HN 0.419 nan 8.290 nan 0.000 0.585 257 L N 1.847 122.995 121.223 -0.124 0.000 2.461 257 L HA 0.583 4.921 4.340 -0.004 0.000 0.272 257 L C 0.582 177.381 176.870 -0.118 0.000 1.197 257 L CA -0.253 54.361 54.840 -0.377 0.000 0.836 257 L CB 1.028 42.380 42.059 -1.177 0.000 1.105 257 L HN 0.662 nan 8.230 nan 0.000 0.477 258 I N 0.952 121.544 120.570 0.038 0.000 2.656 258 I HA 0.456 4.623 4.170 -0.004 0.000 0.292 258 I C -1.151 175.244 176.117 0.463 0.000 1.144 258 I CA -0.738 60.759 61.300 0.328 0.000 1.038 258 I CB 1.797 39.975 38.000 0.298 0.000 1.244 258 I HN 0.375 nan 8.210 nan 0.000 0.420 259 L N 5.882 127.446 121.223 0.568 0.000 2.399 259 L HA 0.474 4.812 4.340 -0.004 0.000 0.266 259 L C -0.578 176.531 176.870 0.399 0.000 1.114 259 L CA -0.678 54.456 54.840 0.489 0.000 0.804 259 L CB 1.413 43.751 42.059 0.465 0.000 1.146 259 L HN 0.556 nan 8.230 nan 0.000 0.451 260 L N 1.989 123.370 121.223 0.264 0.000 2.301 260 L HA 0.452 4.790 4.340 -0.004 0.000 0.278 260 L C 0.415 177.309 176.870 0.040 0.000 1.022 260 L CA -0.314 54.555 54.840 0.049 0.000 0.854 260 L CB 1.294 43.319 42.059 -0.058 0.000 1.226 260 L HN 0.664 nan 8.230 nan 0.000 0.429 261 G N 1.978 110.792 108.800 0.023 0.000 2.420 261 G HA2 0.212 4.170 3.960 -0.004 0.000 0.284 261 G HA3 0.212 4.170 3.960 -0.004 0.000 0.284 261 G C -0.518 174.214 174.900 -0.280 0.000 1.177 261 G CA -0.372 44.653 45.100 -0.126 0.000 0.841 261 G HN 0.577 nan 8.290 nan 0.000 0.527 262 E N 0.091 120.101 120.200 -0.316 0.000 2.257 262 E HA 0.326 4.674 4.350 -0.004 0.000 0.278 262 E C -0.097 176.250 176.600 -0.422 0.000 1.049 262 E CA -0.335 55.861 56.400 -0.340 0.000 0.876 262 E CB 0.836 30.329 29.700 -0.345 0.000 1.035 262 E HN 0.373 nan 8.360 nan 0.000 0.419 263 V N 1.240 120.934 119.914 -0.366 0.000 2.588 263 V HA 0.665 4.783 4.120 -0.004 0.000 0.304 263 V C -0.070 175.950 176.094 -0.124 0.000 1.042 263 V CA -0.899 61.193 62.300 -0.346 0.000 0.877 263 V CB 1.574 33.023 31.823 -0.624 0.000 0.996 263 V HN 0.662 nan 8.190 nan 0.000 0.425 264 A N 5.031 127.886 122.820 0.057 0.000 3.026 264 A HA 0.467 4.785 4.320 -0.004 0.000 0.272 264 A C 0.992 178.594 177.584 0.030 0.000 1.782 264 A CA -0.215 51.891 52.037 0.115 0.000 1.451 264 A CB -0.770 18.379 19.000 0.248 0.000 1.081 264 A HN 1.009 nan 8.150 nan 0.000 0.611 265 L N 1.360 122.570 121.223 -0.022 0.000 2.141 265 L HA -0.045 4.293 4.340 -0.004 0.000 0.209 265 L C 2.475 179.309 176.870 -0.060 0.000 1.094 265 L CA 0.798 55.621 54.840 -0.029 0.000 0.763 265 L CB -1.117 40.923 42.059 -0.032 0.000 0.908 265 L HN 0.791 nan 8.230 nan 0.000 0.437 266 G N 1.176 109.897 108.800 -0.131 0.000 2.686 266 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.359 266 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.359 266 G C 0.345 174.959 174.900 -0.476 0.000 1.222 266 G CA 0.745 45.590 45.100 -0.424 0.000 0.956 266 G HN 0.486 nan 8.290 nan 0.000 0.565 267 N N 1.253 119.548 118.700 -0.675 0.000 2.420 267 N HA 0.358 5.096 4.740 -0.004 0.000 0.249 267 N C -0.035 175.327 175.510 -0.246 0.000 1.033 267 N CA -0.061 52.751 53.050 -0.397 0.000 0.944 267 N CB 1.112 39.419 38.487 -0.299 0.000 1.113 267 N HN 0.382 nan 8.380 nan 0.000 0.502 268 M N 2.521 122.065 119.600 -0.094 0.000 2.227 268 M HA 0.002 4.479 4.480 -0.004 0.000 0.349 268 M C -0.286 176.057 176.300 0.072 0.000 1.443 268 M CA -0.031 55.263 55.300 -0.010 0.000 1.110 268 M CB 0.150 32.761 32.600 0.018 0.000 1.773 268 M HN 0.365 nan 8.290 nan 0.000 0.463 269 Y N 4.712 124.953 120.300 -0.099 0.000 2.486 269 Y HA 0.230 4.780 4.550 -0.000 0.000 0.348 269 Y C -0.376 175.462 175.900 -0.103 0.000 1.000 269 Y CA -0.893 57.153 58.100 -0.090 0.000 1.253 269 Y CB 0.134 38.544 38.460 -0.084 0.000 1.140 269 Y HN 0.586 nan 8.280 nan 0.000 0.526 270 E N 6.485 126.681 120.200 -0.007 0.000 2.197 270 E HA 0.502 4.850 4.350 -0.004 0.000 0.281 270 E C -0.990 175.423 176.600 -0.311 0.000 0.995 270 E CA -0.532 55.761 56.400 -0.179 0.000 0.808 270 E CB 1.670 31.328 29.700 -0.070 0.000 1.093 270 E HN 0.567 nan 8.360 nan 0.000 0.394 271 L N 2.410 123.428 121.223 -0.342 0.000 2.376 271 L HA 0.396 4.734 4.340 -0.004 0.000 0.258 271 L C 0.202 176.984 176.870 -0.147 0.000 1.013 271 L CA -0.574 54.088 54.840 -0.297 0.000 0.822 271 L CB 2.019 43.826 42.059 -0.419 0.000 1.388 271 L HN 0.534 nan 8.230 nan 0.000 0.413 272 K N -0.826 119.465 120.400 -0.181 0.000 2.544 272 K HA 0.244 4.562 4.320 -0.004 0.000 0.213 272 K C -0.108 176.097 176.600 -0.659 0.000 1.392 272 K CA -0.150 55.892 56.287 -0.409 0.000 0.980 272 K CB 0.851 32.949 32.500 -0.671 0.000 1.177 272 K HN 0.417 nan 8.250 nan 0.000 0.570 273 H N -0.596 118.519 119.070 0.076 0.000 2.896 273 H HA 0.542 5.096 4.556 -0.004 0.000 0.318 273 H C -0.567 174.724 175.328 -0.063 0.000 1.409 273 H CA -1.133 54.906 56.048 -0.014 0.000 1.328 273 H CB 0.971 30.725 29.762 -0.013 0.000 1.940 273 H HN 0.038 nan 8.280 nan 0.000 0.665 274 A N 0.700 123.488 122.820 -0.054 0.000 2.440 274 A HA 0.319 4.637 4.320 -0.004 0.000 0.251 274 A C 0.276 177.733 177.584 -0.212 0.000 1.089 274 A CA 0.047 51.874 52.037 -0.349 0.000 0.779 274 A CB 0.122 18.904 19.000 -0.363 0.000 1.022 274 A HN 0.438 nan 8.150 nan 0.000 0.492 275 S N 1.333 116.942 115.700 -0.153 0.000 2.669 275 S HA 0.312 4.780 4.470 -0.004 0.000 0.315 275 S C -0.078 174.421 174.600 -0.168 0.000 1.106 275 S CA -0.659 57.491 58.200 -0.083 0.000 1.107 275 S CB -0.052 63.220 63.200 0.119 0.000 0.990 275 S HN 0.668 nan 8.310 nan 0.000 0.471 276 H N 5.511 124.679 119.070 0.163 0.000 3.761 276 H HA 0.106 4.659 4.556 -0.005 0.000 0.261 276 H C 1.058 176.490 175.328 0.173 0.000 1.143 276 H CA 0.260 56.412 56.048 0.172 0.000 1.239 276 H CB -0.834 29.005 29.762 0.128 0.000 1.344 276 H HN 0.639 nan 8.280 nan 0.000 0.733 277 I N -1.291 119.405 120.570 0.209 0.000 3.488 277 I HA 0.239 4.407 4.170 -0.004 0.000 0.259 277 I C 0.942 177.147 176.117 0.146 0.000 1.247 277 I CA 0.106 61.479 61.300 0.120 0.000 0.812 277 I CB 1.434 39.419 38.000 -0.025 0.000 1.672 277 I HN 0.187 nan 8.210 nan 0.000 0.819 278 S N -0.746 114.921 115.700 -0.055 0.000 1.540 278 S HA 0.039 4.507 4.470 -0.004 0.000 0.173 278 S C -0.197 174.317 174.600 -0.144 0.000 0.670 278 S CA -0.544 57.669 58.200 0.022 0.000 1.643 278 S CB -0.812 62.431 63.200 0.072 0.000 0.977 278 S HN 0.838 nan 8.310 nan 0.000 0.367 279 K N 2.150 122.448 120.400 -0.170 0.000 2.240 279 K HA 0.766 5.084 4.320 -0.004 0.000 0.271 279 K C -1.074 175.378 176.600 -0.247 0.000 1.018 279 K CA -0.846 55.340 56.287 -0.167 0.000 0.874 279 K CB 1.757 34.214 32.500 -0.072 0.000 1.098 279 K HN 0.143 nan 8.250 nan 0.000 0.458 280 L N 5.095 126.167 121.223 -0.252 0.000 2.295 280 L HA 0.449 4.787 4.340 -0.004 0.000 0.285 280 L C -2.143 174.654 176.870 -0.121 0.000 1.035 280 L CA -2.424 52.277 54.840 -0.231 0.000 0.806 280 L CB 0.485 42.392 42.059 -0.253 0.000 1.214 280 L HN 0.697 nan 8.230 nan 0.000 0.426 281 P HA 0.071 nan 4.420 nan 0.000 0.271 281 P C -1.032 176.213 177.300 -0.091 0.000 1.238 281 P CA -0.344 62.679 63.100 -0.129 0.000 0.794 281 P CB 0.506 32.069 31.700 -0.228 0.000 0.959 282 K N -0.485 119.874 120.400 -0.068 0.000 2.237 282 K HA 0.426 4.744 4.320 -0.004 0.000 0.270 282 K C 1.364 177.973 176.600 0.015 0.000 1.015 282 K CA 0.642 56.918 56.287 -0.017 0.000 0.949 282 K CB -0.419 32.070 32.500 -0.020 0.000 0.976 282 K HN 0.800 nan 8.250 nan 0.000 0.472 283 G N 1.176 110.039 108.800 0.105 0.000 2.234 283 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.260 283 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.260 283 G C -0.436 174.562 174.900 0.165 0.000 0.987 283 G CA 0.098 45.304 45.100 0.177 0.000 0.625 283 G HN 0.454 nan 8.290 nan 0.000 0.532 284 K N 0.411 120.845 120.400 0.058 0.000 2.206 284 K HA 0.548 4.866 4.320 -0.004 0.000 0.264 284 K C -0.018 176.561 176.600 -0.035 0.000 0.967 284 K CA -0.392 55.823 56.287 -0.120 0.000 0.844 284 K CB 0.990 33.406 32.500 -0.139 0.000 1.099 284 K HN 0.627 nan 8.250 nan 0.000 0.441 285 H N -1.177 117.916 119.070 0.039 0.000 2.486 285 H HA 0.190 4.743 4.556 -0.005 0.000 0.284 285 H C -0.382 174.991 175.328 0.074 0.000 1.103 285 H CA -0.577 55.506 56.048 0.059 0.000 1.089 285 H CB 0.381 30.194 29.762 0.084 0.000 1.603 285 H HN 0.593 nan 8.280 nan 0.000 0.557 286 S N -0.800 114.946 115.700 0.077 0.000 2.683 286 S HA 0.305 4.773 4.470 -0.004 0.000 0.278 286 S C -1.340 173.319 174.600 0.099 0.000 1.059 286 S CA -1.122 57.150 58.200 0.119 0.000 0.847 286 S CB 0.940 64.174 63.200 0.057 0.000 1.078 286 S HN 0.018 nan 8.310 nan 0.000 0.456 287 V N 1.982 121.943 119.914 0.077 0.000 2.427 287 V HA 0.595 4.713 4.120 -0.004 0.000 0.286 287 V C -0.008 175.924 176.094 -0.269 0.000 1.034 287 V CA -0.495 61.741 62.300 -0.107 0.000 0.893 287 V CB 1.645 33.364 31.823 -0.172 0.000 0.982 287 V HN 0.832 nan 8.190 nan 0.000 0.452 288 K N 3.559 123.771 120.400 -0.313 0.000 2.404 288 K HA 0.378 4.696 4.320 -0.004 0.000 0.257 288 K C 0.338 176.648 176.600 -0.482 0.000 1.026 288 K CA -0.303 55.745 56.287 -0.399 0.000 0.951 288 K CB 1.209 33.578 32.500 -0.218 0.000 1.203 288 K HN 0.925 nan 8.250 nan 0.000 0.446 289 G N 4.030 112.473 108.800 -0.594 0.000 2.225 289 G HA2 0.054 4.012 3.960 -0.004 0.000 0.245 289 G HA3 0.054 4.012 3.960 -0.004 0.000 0.245 289 G C -0.023 174.781 174.900 -0.159 0.000 1.249 289 G CA -0.135 44.830 45.100 -0.224 0.000 0.919 289 G HN 0.597 nan 8.290 nan 0.000 0.486 290 L N 3.785 124.954 121.223 -0.090 0.000 2.426 290 L HA 0.316 4.654 4.340 -0.004 0.000 0.255 290 L C 1.237 178.085 176.870 -0.036 0.000 1.080 290 L CA -0.749 54.045 54.840 -0.077 0.000 0.960 290 L CB 0.867 42.879 42.059 -0.079 0.000 1.326 290 L HN 0.625 nan 8.230 nan 0.000 0.441 291 G N 1.019 109.815 108.800 -0.005 0.000 2.441 291 G HA2 0.062 4.020 3.960 -0.004 0.000 0.243 291 G HA3 0.062 4.020 3.960 -0.004 0.000 0.243 291 G C 0.980 175.869 174.900 -0.018 0.000 1.281 291 G CA -0.479 44.621 45.100 -0.001 0.000 0.854 291 G HN 0.807 nan 8.290 nan 0.000 0.560 292 K N 0.304 120.665 120.400 -0.063 0.000 2.442 292 K HA -0.071 4.247 4.320 -0.004 0.000 0.199 292 K C 0.413 176.995 176.600 -0.031 0.000 1.044 292 K CA 0.907 57.162 56.287 -0.053 0.000 0.941 292 K CB -0.171 32.291 32.500 -0.064 0.000 0.759 292 K HN 0.251 nan 8.250 nan 0.000 0.472 293 T N 2.092 116.633 114.554 -0.020 0.000 2.743 293 T HA 0.180 4.528 4.350 -0.004 0.000 0.292 293 T C -0.695 174.107 174.700 0.170 0.000 0.972 293 T CA -0.591 61.573 62.100 0.107 0.000 0.967 293 T CB 1.579 70.576 68.868 0.216 0.000 0.926 293 T HN 0.093 nan 8.240 nan 0.000 0.459 294 T N 5.717 120.347 114.554 0.126 0.000 2.794 294 T HA 0.367 4.715 4.350 -0.004 0.000 0.280 294 T C -2.528 172.256 174.700 0.141 0.000 0.987 294 T CA -1.813 60.375 62.100 0.148 0.000 0.993 294 T CB 1.106 70.045 68.868 0.119 0.000 0.939 294 T HN 0.192 nan 8.240 nan 0.000 0.449 295 P HA -0.099 nan 4.420 nan 0.000 0.248 295 P C -0.071 177.287 177.300 0.097 0.000 1.127 295 P CA 0.179 63.362 63.100 0.139 0.000 0.801 295 P CB -0.053 31.747 31.700 0.167 0.000 0.732 296 D N 7.125 127.571 120.400 0.077 0.000 2.659 296 D HA -0.104 4.533 4.640 -0.004 0.000 0.275 296 D C -0.791 175.534 176.300 0.042 0.000 1.407 296 D CA -1.061 52.972 54.000 0.055 0.000 1.033 296 D CB 0.109 40.935 40.800 0.044 0.000 1.139 296 D HN 0.220 nan 8.370 nan 0.000 0.565 297 P HA -0.384 nan 4.420 nan 0.000 0.224 297 P C 1.370 178.681 177.300 0.019 0.000 1.031 297 P CA 2.231 65.350 63.100 0.033 0.000 1.031 297 P CB -0.352 31.368 31.700 0.033 0.000 0.742 298 S N 0.421 116.132 115.700 0.019 0.000 2.451 298 S HA -0.310 4.158 4.470 -0.004 0.000 0.272 298 S C 1.863 176.465 174.600 0.003 0.000 1.136 298 S CA 2.149 60.356 58.200 0.012 0.000 1.209 298 S CB -1.648 61.561 63.200 0.014 0.000 1.130 298 S HN 0.497 nan 8.310 nan 0.000 0.440 299 A N 1.298 124.119 122.820 0.001 0.000 2.346 299 A HA 0.173 4.490 4.320 -0.004 0.000 0.242 299 A C 0.685 178.249 177.584 -0.033 0.000 1.323 299 A CA -0.207 51.822 52.037 -0.012 0.000 0.940 299 A CB -0.559 18.436 19.000 -0.009 0.000 0.943 299 A HN 0.419 nan 8.150 nan 0.000 0.501 300 N N 1.409 120.091 118.700 -0.030 0.000 3.034 300 N HA 0.187 4.925 4.740 -0.004 0.000 0.265 300 N C -0.223 175.250 175.510 -0.061 0.000 1.166 300 N CA -0.130 52.889 53.050 -0.052 0.000 1.081 300 N CB 0.026 38.492 38.487 -0.036 0.000 1.378 300 N HN 0.456 nan 8.380 nan 0.000 0.520 301 I N 1.517 122.042 120.570 -0.076 0.000 3.221 301 I HA -0.294 3.873 4.170 -0.004 0.000 0.337 301 I C 0.246 176.319 176.117 -0.073 0.000 1.175 301 I CA 1.156 62.411 61.300 -0.075 0.000 1.488 301 I CB 0.252 38.189 38.000 -0.106 0.000 1.280 301 I HN 0.401 nan 8.210 nan 0.000 0.533 302 S N 7.488 123.158 115.700 -0.049 0.000 2.461 302 S HA 0.343 4.811 4.470 -0.004 0.000 0.216 302 S C -0.498 174.086 174.600 -0.027 0.000 1.201 302 S CA -1.088 57.086 58.200 -0.044 0.000 1.171 302 S CB 0.873 64.055 63.200 -0.031 0.000 1.169 302 S HN 0.504 nan 8.310 nan 0.000 0.456 303 L N -0.155 121.053 121.223 -0.025 0.000 2.490 303 L HA 0.442 4.780 4.340 -0.004 0.000 0.274 303 L C -0.192 176.677 176.870 -0.001 0.000 1.201 303 L CA 0.690 55.526 54.840 -0.006 0.000 0.869 303 L CB -1.366 40.696 42.059 0.006 0.000 1.123 303 L HN 0.696 nan 8.230 nan 0.000 0.484 304 D N 2.581 122.984 120.400 0.004 0.000 2.733 304 D HA -0.116 4.522 4.640 -0.004 0.000 0.228 304 D C 1.285 177.591 176.300 0.009 0.000 1.182 304 D CA 1.623 55.628 54.000 0.009 0.000 0.620 304 D CB -1.485 39.324 40.800 0.014 0.000 1.027 304 D HN 1.362 nan 8.370 nan 0.000 0.415 305 G N -1.873 106.928 108.800 0.002 0.000 2.225 305 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.267 305 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.267 305 G C 0.297 175.202 174.900 0.008 0.000 1.024 305 G CA 0.269 45.373 45.100 0.006 0.000 0.784 305 G HN 0.706 nan 8.290 nan 0.000 0.507 306 V N 0.386 120.297 119.914 -0.006 0.000 2.483 306 V HA 0.473 4.591 4.120 -0.004 0.000 0.295 306 V C 0.077 176.141 176.094 -0.051 0.000 1.035 306 V CA -1.341 60.945 62.300 -0.024 0.000 0.896 306 V CB 1.824 33.630 31.823 -0.028 0.000 0.986 306 V HN 0.265 nan 8.190 nan 0.000 0.447 307 D N 2.743 123.102 120.400 -0.068 0.000 2.264 307 D HA 0.463 5.101 4.640 -0.004 0.000 0.249 307 D C -0.584 175.639 176.300 -0.129 0.000 1.070 307 D CA -0.130 53.819 54.000 -0.084 0.000 0.912 307 D CB 2.436 43.193 40.800 -0.072 0.000 1.193 307 D HN 0.314 nan 8.370 nan 0.000 0.427 308 V N 2.557 122.375 119.914 -0.160 0.000 2.407 308 V HA 0.252 4.370 4.120 -0.004 0.000 0.291 308 V C -2.120 173.780 176.094 -0.323 0.000 1.018 308 V CA -1.492 60.642 62.300 -0.277 0.000 0.842 308 V CB 1.953 33.585 31.823 -0.318 0.000 0.996 308 V HN 0.429 nan 8.190 nan 0.000 0.426 309 P HA 0.173 nan 4.420 nan 0.000 0.214 309 P C 0.124 177.297 177.300 -0.211 0.000 1.807 309 P CA -0.280 62.723 63.100 -0.162 0.000 0.921 309 P CB 0.051 31.746 31.700 -0.007 0.000 1.835 310 L N -1.251 119.714 121.223 -0.430 0.000 2.922 310 L HA 0.567 4.905 4.340 -0.004 0.000 0.244 310 L C 0.636 177.490 176.870 -0.027 0.000 1.324 310 L CA -0.142 54.533 54.840 -0.274 0.000 1.172 310 L CB -0.676 41.188 42.059 -0.325 0.000 1.545 310 L HN -0.053 nan 8.230 nan 0.000 0.438 311 G N -1.381 107.432 108.800 0.022 0.000 2.644 311 G HA2 0.606 4.564 3.960 -0.004 0.000 0.307 311 G HA3 0.606 4.564 3.960 -0.004 0.000 0.307 311 G C -1.097 173.854 174.900 0.085 0.000 1.250 311 G CA -0.453 44.672 45.100 0.041 0.000 0.996 311 G HN 0.114 nan 8.290 nan 0.000 0.489 312 T N -1.401 113.194 114.554 0.068 0.000 2.940 312 T HA 0.532 4.879 4.350 -0.004 0.000 0.288 312 T C 1.042 175.790 174.700 0.079 0.000 1.033 312 T CA 0.492 62.638 62.100 0.077 0.000 1.033 312 T CB 0.790 69.693 68.868 0.057 0.000 1.079 312 T HN 1.216 nan 8.240 nan 0.000 0.496 313 G N 3.305 112.152 108.800 0.080 0.000 2.851 313 G HA2 0.056 4.014 3.960 -0.004 0.000 0.313 313 G HA3 0.056 4.014 3.960 -0.004 0.000 0.313 313 G C -0.231 174.718 174.900 0.082 0.000 0.375 313 G CA 0.433 45.587 45.100 0.091 0.000 1.254 313 G HN 0.583 nan 8.290 nan 0.000 0.220 314 I N 0.883 121.505 120.570 0.087 0.000 2.863 314 I HA 0.498 4.666 4.170 -0.004 0.000 0.311 314 I C 0.561 176.718 176.117 0.066 0.000 1.026 314 I CA -0.698 60.642 61.300 0.067 0.000 1.077 314 I CB 2.267 40.304 38.000 0.061 0.000 1.262 314 I HN 0.382 nan 8.210 nan 0.000 0.461 315 S N 2.420 118.148 115.700 0.048 0.000 2.429 315 S HA 0.619 5.087 4.470 -0.004 0.000 0.302 315 S C -0.131 174.490 174.600 0.035 0.000 1.115 315 S CA -0.645 57.578 58.200 0.038 0.000 1.095 315 S CB 0.941 64.157 63.200 0.027 0.000 0.987 315 S HN 0.646 nan 8.310 nan 0.000 0.474 316 S N 2.490 118.210 115.700 0.034 0.000 2.624 316 S HA 0.487 4.955 4.470 -0.004 0.000 0.263 316 S C 1.228 175.840 174.600 0.021 0.000 1.287 316 S CA -0.286 57.934 58.200 0.033 0.000 0.990 316 S CB 0.397 63.617 63.200 0.033 0.000 0.950 316 S HN 1.061 nan 8.310 nan 0.000 0.561 317 G N -0.261 108.551 108.800 0.020 0.000 2.848 317 G HA2 0.161 4.119 3.960 -0.004 0.000 0.208 317 G HA3 0.161 4.119 3.960 -0.004 0.000 0.208 317 G C 0.149 175.054 174.900 0.009 0.000 1.152 317 G CA -0.207 44.902 45.100 0.015 0.000 0.789 317 G HN 0.643 nan 8.290 nan 0.000 0.531 318 V N 2.540 122.457 119.914 0.004 0.000 2.377 318 V HA -0.009 4.109 4.120 -0.004 0.000 0.254 318 V C 1.343 177.435 176.094 -0.003 0.000 1.060 318 V CA 0.325 62.624 62.300 -0.002 0.000 1.068 318 V CB -0.326 31.489 31.823 -0.012 0.000 1.113 318 V HN 0.629 nan 8.190 nan 0.000 0.484 319 N N 4.433 123.136 118.700 0.005 0.000 2.131 319 N HA -0.137 4.601 4.740 -0.004 0.000 0.190 319 N C 1.072 176.593 175.510 0.019 0.000 1.055 319 N CA 0.940 53.994 53.050 0.007 0.000 0.853 319 N CB -0.565 37.927 38.487 0.009 0.000 1.035 319 N HN 0.627 nan 8.380 nan 0.000 0.440 320 D N -1.533 118.887 120.400 0.033 0.000 3.198 320 D HA -0.300 4.337 4.640 -0.004 0.000 0.194 320 D C 0.153 176.515 176.300 0.102 0.000 1.219 320 D CA 1.685 55.721 54.000 0.060 0.000 0.742 320 D CB -1.428 39.403 40.800 0.051 0.000 0.962 320 D HN 0.653 nan 8.370 nan 0.000 0.387 321 T N -3.892 110.715 114.554 0.089 0.000 2.804 321 T HA 0.591 4.939 4.350 -0.004 0.000 0.290 321 T C 0.133 174.914 174.700 0.135 0.000 1.099 321 T CA -0.374 61.755 62.100 0.047 0.000 1.011 321 T CB 1.645 70.475 68.868 -0.063 0.000 1.291 321 T HN -0.157 nan 8.240 nan 0.000 0.523 322 S N 0.548 116.290 115.700 0.070 0.000 2.582 322 S HA 0.456 4.924 4.470 -0.004 0.000 0.234 322 S C -0.031 174.608 174.600 0.066 0.000 0.961 322 S CA -0.424 57.859 58.200 0.139 0.000 0.953 322 S CB -0.599 62.720 63.200 0.198 0.000 0.800 322 S HN 0.450 nan 8.310 nan 0.000 0.471 323 L N 1.217 122.461 121.223 0.035 0.000 2.341 323 L HA 0.464 4.801 4.340 -0.004 0.000 0.254 323 L C 0.114 176.965 176.870 -0.032 0.000 1.040 323 L CA -0.829 54.036 54.840 0.042 0.000 0.837 323 L CB 1.785 43.897 42.059 0.087 0.000 1.425 323 L HN 0.022 nan 8.230 nan 0.000 0.414 324 L N -1.870 119.297 121.223 -0.093 0.000 2.749 324 L HA 0.356 4.693 4.340 -0.004 0.000 0.242 324 L C -0.241 176.283 176.870 -0.576 0.000 1.103 324 L CA 0.353 54.988 54.840 -0.342 0.000 0.906 324 L CB -1.083 40.730 42.059 -0.409 0.000 1.228 324 L HN 0.347 nan 8.230 nan 0.000 0.517 325 Y N 0.834 121.191 120.300 0.095 0.000 2.549 325 Y HA 0.479 5.027 4.550 -0.004 0.000 0.339 325 Y C 0.640 176.585 175.900 0.075 0.000 1.053 325 Y CA -1.119 57.036 58.100 0.092 0.000 1.105 325 Y CB 0.660 39.189 38.460 0.114 0.000 1.258 325 Y HN -0.020 nan 8.280 nan 0.000 0.478 326 N N 1.047 119.884 118.700 0.228 0.000 2.416 326 N HA 0.048 4.786 4.740 -0.004 0.000 0.246 326 N C -0.673 174.828 175.510 -0.014 0.000 1.260 326 N CA -0.004 53.045 53.050 -0.001 0.000 0.897 326 N CB 0.473 38.929 38.487 -0.052 0.000 1.110 326 N HN 0.614 nan 8.380 nan 0.000 0.439 327 E N 1.846 121.927 120.200 -0.198 0.000 2.923 327 E HA 0.106 4.454 4.350 -0.004 0.000 0.266 327 E C -1.301 175.137 176.600 -0.269 0.000 1.157 327 E CA -0.423 55.936 56.400 -0.068 0.000 0.795 327 E CB 0.243 30.049 29.700 0.176 0.000 1.454 327 E HN 0.449 nan 8.360 nan 0.000 0.386 328 Y N 2.400 122.747 120.300 0.079 0.000 2.632 328 Y HA 0.136 4.683 4.550 -0.005 0.000 0.329 328 Y C 0.286 176.172 175.900 -0.023 0.000 1.174 328 Y CA 0.101 58.214 58.100 0.022 0.000 1.469 328 Y CB 0.120 38.639 38.460 0.099 0.000 1.242 328 Y HN 0.284 nan 8.280 nan 0.000 0.540 329 I N 3.633 124.141 120.570 -0.104 0.000 2.608 329 I HA 0.590 4.758 4.170 -0.004 0.000 0.295 329 I C -0.804 175.180 176.117 -0.221 0.000 1.049 329 I CA -1.124 59.968 61.300 -0.346 0.000 1.063 329 I CB 2.167 39.672 38.000 -0.825 0.000 1.248 329 I HN 0.373 nan 8.210 nan 0.000 0.424 330 V N 2.060 121.815 119.914 -0.265 0.000 2.638 330 V HA 0.488 4.605 4.120 -0.004 0.000 0.306 330 V C -1.075 174.888 176.094 -0.219 0.000 1.052 330 V CA -0.411 61.812 62.300 -0.129 0.000 0.885 330 V CB 1.427 33.236 31.823 -0.023 0.000 0.999 330 V HN 0.666 nan 8.190 nan 0.000 0.424 331 Y N 3.293 123.559 120.300 -0.057 0.000 2.571 331 Y HA 0.442 4.992 4.550 0.001 0.000 0.275 331 Y C 0.721 176.587 175.900 -0.057 0.000 1.179 331 Y CA -0.894 57.173 58.100 -0.054 0.000 1.242 331 Y CB -0.054 38.385 38.460 -0.034 0.000 1.126 331 Y HN 0.921 nan 8.280 nan 0.000 0.524 332 D N -0.864 119.550 120.400 0.022 0.000 2.636 332 D HA 0.179 4.816 4.640 -0.004 0.000 0.275 332 D C 0.882 177.128 176.300 -0.090 0.000 1.130 332 D CA -0.630 53.353 54.000 -0.028 0.000 1.031 332 D CB 0.679 41.476 40.800 -0.004 0.000 1.451 332 D HN 0.159 nan 8.370 nan 0.000 0.505 333 I N -2.121 118.417 120.570 -0.054 0.000 2.617 333 I HA 0.098 4.266 4.170 -0.004 0.000 0.256 333 I C 2.226 178.310 176.117 -0.054 0.000 1.167 333 I CA 0.898 62.166 61.300 -0.054 0.000 1.469 333 I CB -0.425 37.552 38.000 -0.038 0.000 1.098 333 I HN 0.349 nan 8.210 nan 0.000 0.436 334 A N 0.881 123.673 122.820 -0.046 0.000 2.024 334 A HA -0.244 4.074 4.320 -0.004 0.000 0.220 334 A C 2.310 179.856 177.584 -0.063 0.000 1.164 334 A CA 1.612 53.666 52.037 0.027 0.000 0.643 334 A CB -0.787 18.328 19.000 0.192 0.000 0.806 334 A HN 0.633 nan 8.150 nan 0.000 0.451 335 Q N -0.430 119.091 119.800 -0.466 0.000 2.557 335 Q HA 0.116 4.454 4.340 -0.004 0.000 0.217 335 Q C 0.145 176.138 176.000 -0.012 0.000 0.978 335 Q CA 0.502 55.998 55.803 -0.512 0.000 0.950 335 Q CB -0.213 28.118 28.738 -0.678 0.000 0.991 335 Q HN 0.580 nan 8.270 nan 0.000 0.533 336 V N -1.534 118.365 119.914 -0.026 0.000 2.735 336 V HA 0.555 4.673 4.120 -0.004 0.000 0.310 336 V C -1.358 174.533 176.094 -0.338 0.000 1.061 336 V CA -0.898 61.286 62.300 -0.192 0.000 0.913 336 V CB 2.081 33.848 31.823 -0.095 0.000 1.005 336 V HN 0.162 nan 8.190 nan 0.000 0.428 337 N N 4.865 123.219 118.700 -0.577 0.000 2.480 337 N HA 0.406 5.144 4.740 -0.004 0.000 0.289 337 N C -1.052 174.272 175.510 -0.311 0.000 1.073 337 N CA -0.693 52.064 53.050 -0.488 0.000 0.885 337 N CB 1.752 39.653 38.487 -0.976 0.000 1.421 337 N HN 0.828 nan 8.380 nan 0.000 0.503 338 L N 3.980 125.100 121.223 -0.172 0.000 2.513 338 L HA 0.031 4.368 4.340 -0.004 0.000 0.272 338 L C 1.301 178.081 176.870 -0.150 0.000 1.187 338 L CA 0.132 54.912 54.840 -0.101 0.000 0.895 338 L CB 0.454 42.502 42.059 -0.019 0.000 1.147 338 L HN 0.516 nan 8.230 nan 0.000 0.483 339 K N 2.899 123.195 120.400 -0.174 0.000 2.323 339 K HA 0.189 4.507 4.320 -0.004 0.000 0.232 339 K C -0.083 176.248 176.600 -0.448 0.000 1.068 339 K CA 0.564 56.609 56.287 -0.403 0.000 0.892 339 K CB -0.106 32.035 32.500 -0.599 0.000 1.207 339 K HN 0.197 nan 8.250 nan 0.000 0.456 340 Y N 1.224 121.550 120.300 0.043 0.000 2.320 340 Y HA 0.364 4.912 4.550 -0.003 0.000 0.324 340 Y C 0.811 176.815 175.900 0.173 0.000 1.190 340 Y CA -0.643 57.520 58.100 0.104 0.000 1.215 340 Y CB 0.694 39.195 38.460 0.069 0.000 1.221 340 Y HN -0.043 nan 8.280 nan 0.000 0.486 341 L N 2.702 124.167 121.223 0.403 0.000 2.387 341 L HA 0.511 4.849 4.340 -0.004 0.000 0.266 341 L C -1.272 175.833 176.870 0.391 0.000 1.059 341 L CA -0.990 54.079 54.840 0.381 0.000 0.801 341 L CB 1.175 43.429 42.059 0.325 0.000 1.223 341 L HN 0.423 nan 8.230 nan 0.000 0.456 342 L N 2.189 123.594 121.223 0.304 0.000 2.470 342 L HA 0.348 4.686 4.340 -0.004 0.000 0.268 342 L C -0.389 176.586 176.870 0.175 0.000 0.964 342 L CA -0.527 54.446 54.840 0.222 0.000 0.839 342 L CB 1.654 43.824 42.059 0.185 0.000 1.276 342 L HN 0.390 nan 8.230 nan 0.000 0.403 343 K N 3.580 124.092 120.400 0.186 0.000 2.276 343 K HA 0.596 4.914 4.320 -0.004 0.000 0.285 343 K C -1.245 175.383 176.600 0.046 0.000 1.062 343 K CA -0.402 55.954 56.287 0.116 0.000 0.918 343 K CB 0.656 33.260 32.500 0.173 0.000 1.055 343 K HN 0.490 nan 8.250 nan 0.000 0.477 344 L N 3.669 124.913 121.223 0.035 0.000 2.325 344 L HA 0.389 4.727 4.340 -0.004 0.000 0.279 344 L C 0.078 176.947 176.870 -0.002 0.000 1.054 344 L CA -0.286 54.518 54.840 -0.059 0.000 0.804 344 L CB 1.432 43.338 42.059 -0.254 0.000 1.200 344 L HN 0.598 nan 8.230 nan 0.000 0.436 345 K N 2.535 122.877 120.400 -0.096 0.000 2.316 345 K HA 0.427 4.745 4.320 -0.004 0.000 0.267 345 K C -1.035 175.461 176.600 -0.174 0.000 1.025 345 K CA -0.608 55.673 56.287 -0.010 0.000 0.896 345 K CB 0.580 33.080 32.500 0.000 0.000 1.124 345 K HN 0.232 nan 8.250 nan 0.000 0.451 346 F N 2.375 122.288 119.950 -0.062 0.000 2.572 346 F HA 0.070 4.595 4.527 -0.004 0.000 0.370 346 F C 0.992 176.801 175.800 0.015 0.000 1.103 346 F CA 0.220 58.119 58.000 -0.168 0.000 1.286 346 F CB 0.411 39.198 39.000 -0.354 0.000 1.105 346 F HN 0.442 nan 8.300 nan 0.000 0.583 347 N N 3.453 122.183 118.700 0.051 0.000 2.621 347 N HA 0.188 4.926 4.740 -0.004 0.000 0.271 347 N C -1.572 174.061 175.510 0.204 0.000 1.181 347 N CA -0.501 52.641 53.050 0.153 0.000 0.805 347 N CB 0.215 38.727 38.487 0.042 0.000 1.351 347 N HN 0.308 nan 8.380 nan 0.000 0.539 348 F N 2.544 122.577 119.950 0.138 0.000 2.423 348 F HA 0.269 4.793 4.527 -0.004 0.000 0.356 348 F C 1.412 177.270 175.800 0.097 0.000 1.170 348 F CA -0.413 57.686 58.000 0.164 0.000 1.163 348 F CB 0.474 39.556 39.000 0.136 0.000 1.318 348 F HN 0.149 nan 8.300 nan 0.000 0.569 349 K N 1.986 122.526 120.400 0.234 0.000 2.579 349 K HA -0.170 4.148 4.320 -0.004 0.000 0.267 349 K C 0.431 177.104 176.600 0.121 0.000 1.011 349 K CA 0.841 57.201 56.287 0.122 0.000 1.078 349 K CB 0.391 32.924 32.500 0.055 0.000 0.782 349 K HN 0.713 nan 8.250 nan 0.000 0.468 350 T N 0.000 114.596 114.554 0.070 0.000 3.816 350 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 350 T CA 0.000 62.128 62.100 0.046 0.000 1.349 350 T CB 0.000 68.891 68.868 0.038 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658