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 3gn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE AEMLDNLLDI EVAYSLLRGG SDDSSKDPID VNYEKLKTDI KVVDRDSEEA DATA SEQUENCE EIIRKYVKNT HATTHNAYDL EVIDIFKIER EGECQRYKPF KQLHNRRLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QGDPIGLILL GEVALGNMYE LKHASHISKL PKGKHSVKGL GKTTPDPSAN DATA SEQUENCE ISLDGVDVPL GTGISSGVND TSLLYNEYIV YDIAQVNLKY LLKLKFNFKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.593 176.600 -0.011 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 2 S N 0.781 116.472 115.700 -0.015 0.000 2.558 2 S HA 0.070 4.540 4.470 0.000 0.000 0.288 2 S C 0.579 175.158 174.600 -0.035 0.000 1.318 2 S CA 0.567 58.750 58.200 -0.028 0.000 1.056 2 S CB 0.469 63.650 63.200 -0.032 0.000 0.853 2 S HN 0.502 nan 8.310 nan 0.000 0.505 3 K N 2.799 123.167 120.400 -0.052 0.000 2.284 3 K HA 0.310 4.631 4.320 0.000 0.000 0.198 3 K C 0.115 176.674 176.600 -0.069 0.000 1.048 3 K CA 0.162 56.419 56.287 -0.050 0.000 0.987 3 K CB -0.071 32.400 32.500 -0.048 0.000 0.800 3 K HN 0.634 nan 8.250 nan 0.000 0.486 4 L N 2.811 123.964 121.223 -0.117 0.000 2.543 4 L HA 0.025 4.365 4.340 0.000 0.000 0.285 4 L C -2.043 174.795 176.870 -0.054 0.000 1.236 4 L CA -1.638 53.118 54.840 -0.140 0.000 0.871 4 L CB -0.292 41.623 42.059 -0.240 0.000 1.121 4 L HN -0.036 nan 8.230 nan 0.000 0.501 5 P HA -0.040 nan 4.420 nan 0.000 0.270 5 P C 0.350 177.674 177.300 0.040 0.000 1.221 5 P CA -0.163 62.951 63.100 0.024 0.000 0.788 5 P CB 0.574 32.310 31.700 0.060 0.000 0.904 6 K N 2.934 123.360 120.400 0.043 0.000 1.991 6 K HA -0.138 4.183 4.320 0.000 0.000 0.212 6 K C -0.776 175.878 176.600 0.089 0.000 1.049 6 K CA 2.071 58.388 56.287 0.050 0.000 0.932 6 K CB -1.583 30.940 32.500 0.039 0.000 0.717 6 K HN 0.424 nan 8.250 nan 0.000 0.441 7 P HA -0.147 nan 4.420 nan 0.000 0.217 7 P C 1.505 179.006 177.300 0.336 0.000 1.148 7 P CA 1.170 64.407 63.100 0.228 0.000 0.828 7 P CB -0.022 31.795 31.700 0.194 0.000 0.783 8 V N -0.064 120.012 119.914 0.271 0.000 2.323 8 V HA -0.197 3.924 4.120 0.000 0.000 0.244 8 V C 2.870 178.991 176.094 0.045 0.000 1.041 8 V CA 1.668 64.047 62.300 0.131 0.000 1.025 8 V CB -1.345 30.540 31.823 0.103 0.000 0.656 8 V HN 0.065 nan 8.190 nan 0.000 0.451 9 Q N -0.103 119.727 119.800 0.050 0.000 2.112 9 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 9 Q C 1.977 178.010 176.000 0.054 0.000 0.987 9 Q CA 2.071 57.899 55.803 0.041 0.000 0.858 9 Q CB -0.180 28.576 28.738 0.030 0.000 0.905 9 Q HN 0.630 nan 8.270 nan 0.000 0.420 10 D N -0.060 120.377 120.400 0.063 0.000 2.219 10 D HA -0.126 4.515 4.640 0.000 0.000 0.205 10 D C 1.705 178.028 176.300 0.037 0.000 0.970 10 D CA 0.535 54.571 54.000 0.060 0.000 0.851 10 D CB -0.029 40.818 40.800 0.077 0.000 0.943 10 D HN 0.173 nan 8.370 nan 0.000 0.488 11 L N 0.505 121.728 121.223 -0.001 0.000 2.109 11 L HA -0.082 4.258 4.340 0.000 0.000 0.207 11 L C 1.928 178.764 176.870 -0.057 0.000 1.086 11 L CA 1.041 55.820 54.840 -0.102 0.000 0.760 11 L CB -0.161 41.675 42.059 -0.372 0.000 0.910 11 L HN -0.121 nan 8.230 nan 0.000 0.437 12 I N -0.012 120.571 120.570 0.021 0.000 2.179 12 I HA -0.274 3.896 4.170 0.000 0.000 0.242 12 I C 2.428 178.643 176.117 0.164 0.000 1.088 12 I CA 1.398 62.776 61.300 0.131 0.000 1.357 12 I CB -1.208 36.922 38.000 0.216 0.000 1.051 12 I HN 0.341 nan 8.210 nan 0.000 0.409 13 K N 0.065 120.534 120.400 0.115 0.000 2.032 13 K HA -0.215 4.105 4.320 0.000 0.000 0.209 13 K C 2.170 178.823 176.600 0.090 0.000 1.048 13 K CA 1.490 57.842 56.287 0.109 0.000 0.927 13 K CB -0.211 32.331 32.500 0.070 0.000 0.712 13 K HN 0.247 nan 8.250 nan 0.000 0.441 14 M N 1.223 120.848 119.600 0.041 0.000 2.065 14 M HA -0.187 4.293 4.480 0.000 0.000 0.259 14 M C 2.277 178.573 176.300 -0.007 0.000 1.071 14 M CA 1.783 57.087 55.300 0.007 0.000 1.109 14 M CB -0.242 32.340 32.600 -0.029 0.000 1.313 14 M HN 0.222 nan 8.290 nan 0.000 0.408 15 I N -3.009 117.522 120.570 -0.065 0.000 2.546 15 I HA -0.173 3.997 4.170 0.000 0.000 0.255 15 I C 0.987 177.008 176.117 -0.161 0.000 1.163 15 I CA 1.387 62.601 61.300 -0.144 0.000 1.457 15 I CB -0.749 37.106 38.000 -0.242 0.000 1.092 15 I HN 0.129 nan 8.210 nan 0.000 0.434 16 F N 1.998 121.973 119.950 0.043 0.000 2.692 16 F HA 0.284 4.811 4.527 0.000 0.000 0.303 16 F C 0.743 176.570 175.800 0.046 0.000 1.114 16 F CA -0.860 57.165 58.000 0.043 0.000 1.361 16 F CB -0.638 38.378 39.000 0.027 0.000 1.063 16 F HN 0.052 nan 8.300 nan 0.000 0.550 17 D N 0.526 121.033 120.400 0.180 0.000 2.401 17 D HA 0.006 4.646 4.640 0.000 0.000 0.254 17 D C 1.294 177.674 176.300 0.134 0.000 1.192 17 D CA 0.365 54.442 54.000 0.128 0.000 0.885 17 D CB 1.540 42.386 40.800 0.075 0.000 1.147 17 D HN 0.003 nan 8.370 nan 0.000 0.478 18 V N 4.137 124.132 119.914 0.136 0.000 2.407 18 V HA -0.173 3.947 4.120 0.000 0.000 0.245 18 V C 2.273 178.421 176.094 0.090 0.000 1.041 18 V CA 1.544 63.935 62.300 0.152 0.000 1.040 18 V CB -0.480 31.451 31.823 0.181 0.000 0.671 18 V HN 0.591 nan 8.190 nan 0.000 0.455 19 E N 0.665 120.902 120.200 0.061 0.000 2.204 19 E HA -0.179 4.172 4.350 0.000 0.000 0.195 19 E C 2.176 178.784 176.600 0.014 0.000 0.990 19 E CA 1.600 58.018 56.400 0.029 0.000 0.821 19 E CB -0.241 29.471 29.700 0.020 0.000 0.750 19 E HN 0.541 nan 8.360 nan 0.000 0.477 20 S N -0.426 115.290 115.700 0.026 0.000 2.406 20 S HA -0.070 4.400 4.470 0.000 0.000 0.228 20 S C 1.787 176.392 174.600 0.008 0.000 1.020 20 S CA 1.159 59.365 58.200 0.011 0.000 0.965 20 S CB -0.174 63.040 63.200 0.024 0.000 0.798 20 S HN 0.307 nan 8.310 nan 0.000 0.488 21 M N 1.228 120.849 119.600 0.034 0.000 2.099 21 M HA -0.092 4.388 4.480 0.000 0.000 0.262 21 M C 2.110 178.404 176.300 -0.010 0.000 1.067 21 M CA 1.434 56.752 55.300 0.031 0.000 1.124 21 M CB -0.333 32.307 32.600 0.067 0.000 1.353 21 M HN 0.114 nan 8.290 nan 0.000 0.410 22 K N -0.010 120.379 120.400 -0.018 0.000 2.057 22 K HA -0.166 4.154 4.320 0.000 0.000 0.207 22 K C 2.091 178.658 176.600 -0.055 0.000 1.049 22 K CA 1.194 57.457 56.287 -0.040 0.000 0.931 22 K CB -0.246 32.235 32.500 -0.032 0.000 0.714 22 K HN 0.250 nan 8.250 nan 0.000 0.440 23 K N 0.712 121.079 120.400 -0.055 0.000 2.032 23 K HA -0.153 4.167 4.320 0.000 0.000 0.209 23 K C 2.194 178.713 176.600 -0.135 0.000 1.048 23 K CA 1.347 57.585 56.287 -0.081 0.000 0.927 23 K CB -0.142 32.316 32.500 -0.069 0.000 0.712 23 K HN 0.150 nan 8.250 nan 0.000 0.441 24 A N 0.895 123.632 122.820 -0.139 0.000 1.940 24 A HA -0.189 4.131 4.320 0.000 0.000 0.219 24 A C 2.084 179.483 177.584 -0.308 0.000 1.176 24 A CA 1.608 53.493 52.037 -0.255 0.000 0.631 24 A CB -0.369 18.552 19.000 -0.132 0.000 0.814 24 A HN 0.282 nan 8.150 nan 0.000 0.446 25 M N -0.815 118.731 119.600 -0.091 0.000 2.123 25 M HA -0.104 4.376 4.480 0.000 0.000 0.263 25 M C 2.059 178.333 176.300 -0.043 0.000 1.069 25 M CA 1.366 56.676 55.300 0.017 0.000 1.133 25 M CB -0.292 32.310 32.600 0.004 0.000 1.356 25 M HN 0.250 nan 8.290 nan 0.000 0.415 26 V N 0.940 120.802 119.914 -0.087 0.000 2.490 26 V HA -0.244 3.877 4.120 0.000 0.000 0.250 26 V C 2.260 178.290 176.094 -0.107 0.000 1.061 26 V CA 2.041 64.286 62.300 -0.091 0.000 1.064 26 V CB -1.276 30.498 31.823 -0.080 0.000 0.670 26 V HN 0.599 nan 8.190 nan 0.000 0.461 27 E N -0.459 119.635 120.200 -0.176 0.000 2.418 27 E HA -0.211 4.139 4.350 0.000 0.000 0.197 27 E C 1.393 177.891 176.600 -0.170 0.000 1.026 27 E CA 1.027 57.303 56.400 -0.207 0.000 0.862 27 E CB -0.126 29.396 29.700 -0.297 0.000 0.799 27 E HN 0.657 nan 8.360 nan 0.000 0.518 28 Y N 0.577 120.827 120.300 -0.082 0.000 2.485 28 Y HA 0.241 4.791 4.550 0.001 0.000 0.260 28 Y C 0.132 175.893 175.900 -0.232 0.000 1.173 28 Y CA -0.073 57.971 58.100 -0.093 0.000 1.252 28 Y CB 0.416 38.827 38.460 -0.081 0.000 1.123 28 Y HN 0.035 nan 8.280 nan 0.000 0.524 29 E N -0.438 119.721 120.200 -0.068 0.000 2.868 29 E HA -0.217 4.133 4.350 0.000 0.000 0.278 29 E C -0.636 175.750 176.600 -0.355 0.000 1.009 29 E CA 0.368 56.680 56.400 -0.147 0.000 0.856 29 E CB -1.741 27.966 29.700 0.011 0.000 1.428 29 E HN 0.394 nan 8.360 nan 0.000 0.423 30 I N 0.952 121.350 120.570 -0.287 0.000 2.416 30 I HA 0.071 4.241 4.170 0.000 0.000 0.288 30 I C 0.737 176.765 176.117 -0.149 0.000 1.051 30 I CA -0.349 60.806 61.300 -0.241 0.000 1.375 30 I CB 0.629 38.559 38.000 -0.117 0.000 1.407 30 I HN -0.008 nan 8.210 nan 0.000 0.516 31 D N 7.255 127.572 120.400 -0.138 0.000 2.348 31 D HA 0.071 4.712 4.640 0.000 0.000 0.259 31 D C 0.954 177.202 176.300 -0.085 0.000 1.296 31 D CA 0.155 54.086 54.000 -0.115 0.000 0.931 31 D CB 0.918 41.644 40.800 -0.123 0.000 1.067 31 D HN 0.467 nan 8.370 nan 0.000 0.503 32 L N 2.905 124.081 121.223 -0.078 0.000 2.465 32 L HA -0.117 4.223 4.340 0.000 0.000 0.224 32 L C 2.332 179.164 176.870 -0.062 0.000 1.145 32 L CA 0.377 55.175 54.840 -0.070 0.000 0.834 32 L CB -0.075 41.944 42.059 -0.067 0.000 0.944 32 L HN 0.384 nan 8.230 nan 0.000 0.451 33 Q N 0.437 120.201 119.800 -0.060 0.000 2.049 33 Q HA -0.124 4.217 4.340 0.000 0.000 0.198 33 Q C 2.122 178.092 176.000 -0.049 0.000 0.971 33 Q CA 1.306 57.078 55.803 -0.051 0.000 0.833 33 Q CB 0.114 28.822 28.738 -0.051 0.000 0.896 33 Q HN 0.518 nan 8.270 nan 0.000 0.434 34 K N -0.536 119.831 120.400 -0.054 0.000 2.098 34 K HA 0.026 4.346 4.320 0.000 0.000 0.203 34 K C 1.046 177.617 176.600 -0.049 0.000 1.051 34 K CA 0.350 56.608 56.287 -0.049 0.000 0.957 34 K CB 0.131 32.600 32.500 -0.051 0.000 0.738 34 K HN 0.054 nan 8.250 nan 0.000 0.447 35 M N 2.173 121.739 119.600 -0.056 0.000 3.157 35 M HA 0.287 4.767 4.480 0.000 0.000 0.213 35 M C -2.803 173.453 176.300 -0.074 0.000 1.177 35 M CA -3.260 52.004 55.300 -0.060 0.000 1.109 35 M CB 0.634 33.201 32.600 -0.055 0.000 1.262 35 M HN -0.248 nan 8.290 nan 0.000 0.570 36 P HA 0.019 nan 4.420 nan 0.000 0.271 36 P C 1.250 178.460 177.300 -0.150 0.000 1.233 36 P CA -0.203 62.838 63.100 -0.098 0.000 0.789 36 P CB 0.737 32.392 31.700 -0.076 0.000 0.951 37 L N 1.095 122.178 121.223 -0.233 0.000 2.021 37 L HA -0.203 4.137 4.340 0.000 0.000 0.215 37 L C 2.244 178.825 176.870 -0.482 0.000 1.074 37 L CA 2.389 56.976 54.840 -0.422 0.000 0.760 37 L CB -1.169 40.477 42.059 -0.690 0.000 0.889 37 L HN 0.598 nan 8.230 nan 0.000 0.433 38 G N -1.529 107.044 108.800 -0.379 0.000 2.776 38 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 38 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 38 G C 1.610 176.490 174.900 -0.032 0.000 1.145 38 G CA 0.023 45.059 45.100 -0.106 0.000 0.791 38 G HN 0.222 nan 8.290 nan 0.000 0.530 39 K N -0.343 120.013 120.400 -0.073 0.000 2.356 39 K HA 0.225 4.545 4.320 0.000 0.000 0.195 39 K C 0.728 177.304 176.600 -0.041 0.000 1.037 39 K CA -0.286 55.976 56.287 -0.043 0.000 1.014 39 K CB -0.010 32.460 32.500 -0.050 0.000 0.815 39 K HN 0.261 nan 8.250 nan 0.000 0.507 40 L N 2.217 123.406 121.223 -0.057 0.000 2.525 40 L HA -0.051 4.289 4.340 0.000 0.000 0.278 40 L C 0.449 177.312 176.870 -0.012 0.000 1.218 40 L CA 0.212 55.026 54.840 -0.043 0.000 0.878 40 L CB 0.489 42.519 42.059 -0.048 0.000 1.127 40 L HN 0.071 nan 8.230 nan 0.000 0.492 41 S N 1.553 117.243 115.700 -0.016 0.000 2.546 41 S HA 0.344 4.814 4.470 0.000 0.000 0.272 41 S C 0.245 174.844 174.600 -0.001 0.000 1.140 41 S CA -1.021 57.180 58.200 0.001 0.000 0.920 41 S CB 2.028 65.229 63.200 0.001 0.000 1.083 41 S HN 0.599 nan 8.310 nan 0.000 0.476 42 K N 1.511 121.922 120.400 0.017 0.000 2.052 42 K HA -0.140 4.180 4.320 0.000 0.000 0.215 42 K C 2.175 178.790 176.600 0.024 0.000 1.053 42 K CA 1.954 58.258 56.287 0.028 0.000 0.934 42 K CB -0.283 32.240 32.500 0.039 0.000 0.717 42 K HN 0.554 nan 8.250 nan 0.000 0.450 43 R N 0.936 121.447 120.500 0.019 0.000 2.091 43 R HA -0.177 4.163 4.340 0.000 0.000 0.238 43 R C 2.246 178.548 176.300 0.003 0.000 1.136 43 R CA 1.993 58.103 56.100 0.017 0.000 0.959 43 R CB -0.477 29.831 30.300 0.013 0.000 0.856 43 R HN 0.501 nan 8.270 nan 0.000 0.437 44 Q N -0.296 119.493 119.800 -0.018 0.000 2.170 44 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 44 Q C 1.820 177.777 176.000 -0.071 0.000 0.976 44 Q CA 1.769 57.545 55.803 -0.046 0.000 0.858 44 Q CB -0.160 28.542 28.738 -0.060 0.000 0.907 44 Q HN 0.438 nan 8.270 nan 0.000 0.433 45 I N 0.563 121.091 120.570 -0.070 0.000 2.353 45 I HA -0.227 3.943 4.170 0.000 0.000 0.248 45 I C 2.499 178.578 176.117 -0.064 0.000 1.119 45 I CA 0.988 62.206 61.300 -0.135 0.000 1.417 45 I CB -0.075 37.835 38.000 -0.149 0.000 1.078 45 I HN 0.254 nan 8.210 nan 0.000 0.421 46 Q N 0.433 120.277 119.800 0.075 0.000 2.084 46 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 46 Q C 2.435 178.523 176.000 0.146 0.000 0.978 46 Q CA 2.041 57.958 55.803 0.190 0.000 0.844 46 Q CB -0.309 28.503 28.738 0.124 0.000 0.898 46 Q HN 0.588 nan 8.270 nan 0.000 0.426 47 A N 0.773 123.633 122.820 0.065 0.000 1.883 47 A HA -0.214 4.107 4.320 0.000 0.000 0.217 47 A C 2.261 179.884 177.584 0.065 0.000 1.186 47 A CA 1.836 53.903 52.037 0.049 0.000 0.624 47 A CB -1.039 17.967 19.000 0.010 0.000 0.822 47 A HN 0.443 nan 8.150 nan 0.000 0.444 48 A N -1.688 121.144 122.820 0.020 0.000 1.902 48 A HA -0.068 4.252 4.320 0.000 0.000 0.217 48 A C 2.096 179.795 177.584 0.192 0.000 1.181 48 A CA 1.613 53.688 52.037 0.065 0.000 0.623 48 A CB -0.800 18.132 19.000 -0.112 0.000 0.818 48 A HN 0.545 nan 8.150 nan 0.000 0.443 49 Y N 0.397 120.758 120.300 0.102 0.000 2.165 49 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 49 Y C 3.113 179.044 175.900 0.051 0.000 1.155 49 Y CA 1.196 59.340 58.100 0.075 0.000 1.164 49 Y CB -0.758 37.732 38.460 0.049 0.000 0.978 49 Y HN 0.293 nan 8.280 nan 0.000 0.513 50 S N -0.234 115.598 115.700 0.221 0.000 2.382 50 S HA -0.156 4.314 4.470 0.000 0.000 0.228 50 S C 2.119 176.773 174.600 0.090 0.000 1.027 50 S CA 1.238 59.510 58.200 0.120 0.000 0.991 50 S CB -0.483 62.771 63.200 0.090 0.000 0.823 50 S HN 0.346 nan 8.310 nan 0.000 0.469 51 I N 1.252 121.885 120.570 0.105 0.000 2.179 51 I HA -0.198 3.972 4.170 0.000 0.000 0.242 51 I C 2.089 178.221 176.117 0.025 0.000 1.088 51 I CA 1.029 62.375 61.300 0.077 0.000 1.357 51 I CB -0.328 37.757 38.000 0.142 0.000 1.051 51 I HN 0.252 nan 8.210 nan 0.000 0.409 52 L N -0.157 121.085 121.223 0.031 0.000 2.013 52 L HA -0.280 4.060 4.340 0.000 0.000 0.212 52 L C 2.708 179.568 176.870 -0.018 0.000 1.073 52 L CA 1.516 56.321 54.840 -0.058 0.000 0.753 52 L CB -0.621 41.430 42.059 -0.014 0.000 0.890 52 L HN 0.238 nan 8.230 nan 0.000 0.432 53 S N -0.410 115.309 115.700 0.032 0.000 2.359 53 S HA -0.219 4.252 4.470 0.000 0.000 0.224 53 S C 1.762 176.367 174.600 0.008 0.000 1.035 53 S CA 1.529 59.743 58.200 0.023 0.000 1.018 53 S CB -0.256 62.962 63.200 0.031 0.000 0.876 53 S HN 0.477 nan 8.310 nan 0.000 0.448 54 E N 0.591 120.796 120.200 0.008 0.000 2.085 54 E HA -0.127 4.223 4.350 0.000 0.000 0.194 54 E C 2.128 178.720 176.600 -0.014 0.000 0.994 54 E CA 1.299 57.699 56.400 0.001 0.000 0.801 54 E CB -0.352 29.352 29.700 0.007 0.000 0.743 54 E HN 0.279 nan 8.360 nan 0.000 0.453 55 V N 1.346 121.240 119.914 -0.035 0.000 2.255 55 V HA -0.309 3.811 4.120 0.000 0.000 0.247 55 V C 2.470 178.540 176.094 -0.040 0.000 1.051 55 V CA 2.060 64.326 62.300 -0.055 0.000 1.018 55 V CB -0.595 31.163 31.823 -0.110 0.000 0.641 55 V HN 0.203 nan 8.190 nan 0.000 0.445 56 Q N 0.192 119.973 119.800 -0.032 0.000 2.077 56 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 56 Q C 2.240 178.237 176.000 -0.006 0.000 0.989 56 Q CA 2.130 57.925 55.803 -0.015 0.000 0.853 56 Q CB -0.510 28.230 28.738 0.004 0.000 0.907 56 Q HN 0.722 nan 8.270 nan 0.000 0.418 57 Q N -0.933 118.866 119.800 -0.002 0.000 2.096 57 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 57 Q C 2.003 178.001 176.000 -0.004 0.000 0.982 57 Q CA 1.678 57.482 55.803 0.001 0.000 0.850 57 Q CB -0.343 28.398 28.738 0.004 0.000 0.901 57 Q HN 0.501 nan 8.270 nan 0.000 0.422 58 A N 0.080 122.895 122.820 -0.009 0.000 1.902 58 A HA -0.152 4.168 4.320 0.000 0.000 0.217 58 A C 2.318 179.894 177.584 -0.013 0.000 1.181 58 A CA 1.408 53.438 52.037 -0.011 0.000 0.623 58 A CB -0.761 18.230 19.000 -0.016 0.000 0.818 58 A HN 0.236 nan 8.150 nan 0.000 0.443 59 V N 0.198 120.102 119.914 -0.018 0.000 2.407 59 V HA -0.216 3.905 4.120 0.000 0.000 0.248 59 V C 2.768 178.854 176.094 -0.013 0.000 1.055 59 V CA 2.371 64.660 62.300 -0.019 0.000 1.049 59 V CB -0.602 31.206 31.823 -0.024 0.000 0.662 59 V HN 0.603 nan 8.190 nan 0.000 0.455 60 S N -0.902 114.792 115.700 -0.009 0.000 2.387 60 S HA -0.217 4.253 4.470 0.000 0.000 0.226 60 S C 1.917 176.513 174.600 -0.007 0.000 1.026 60 S CA 1.336 59.532 58.200 -0.007 0.000 0.972 60 S CB -0.194 63.005 63.200 -0.001 0.000 0.814 60 S HN 0.608 nan 8.310 nan 0.000 0.477 61 Q N 0.644 120.441 119.800 -0.006 0.000 2.163 61 Q HA 0.218 4.558 4.340 0.000 0.000 0.198 61 Q C 1.024 177.020 176.000 -0.006 0.000 0.954 61 Q CA 0.960 56.760 55.803 -0.005 0.000 0.851 61 Q CB 0.091 28.827 28.738 -0.003 0.000 0.928 61 Q HN 0.570 nan 8.270 nan 0.000 0.459 62 G N 0.289 109.085 108.800 -0.008 0.000 2.215 62 G HA2 -0.194 3.766 3.960 0.000 0.000 0.198 62 G HA3 -0.194 3.766 3.960 0.000 0.000 0.198 62 G C -0.187 174.708 174.900 -0.007 0.000 1.047 62 G CA 0.053 45.148 45.100 -0.008 0.000 0.747 62 G HN 0.283 nan 8.290 nan 0.000 0.495 63 S N -0.251 115.445 115.700 -0.007 0.000 2.540 63 S HA 0.225 4.695 4.470 0.000 0.000 0.272 63 S C 1.309 175.906 174.600 -0.006 0.000 1.357 63 S CA 0.667 58.863 58.200 -0.006 0.000 1.011 63 S CB 0.749 63.945 63.200 -0.007 0.000 0.852 63 S HN 0.715 nan 8.310 nan 0.000 0.535 64 S N 2.082 117.780 115.700 -0.004 0.000 3.811 64 S HA 0.105 4.575 4.470 0.000 0.000 0.205 64 S C 0.477 175.076 174.600 -0.002 0.000 1.445 64 S CA -0.269 57.929 58.200 -0.003 0.000 1.097 64 S CB -0.794 62.406 63.200 -0.001 0.000 1.350 64 S HN 0.687 nan 8.310 nan 0.000 0.471 65 D N 1.278 121.676 120.400 -0.004 0.000 3.263 65 D HA -0.268 4.373 4.640 0.000 0.000 0.184 65 D C 1.660 177.960 176.300 0.000 0.000 1.745 65 D CA 2.459 56.457 54.000 -0.003 0.000 1.937 65 D CB -1.420 39.379 40.800 -0.003 0.000 1.313 65 D HN 0.662 nan 8.370 nan 0.000 0.470 66 S N -0.449 115.253 115.700 0.002 0.000 2.425 66 S HA -0.088 4.382 4.470 0.000 0.000 0.225 66 S C 1.848 176.451 174.600 0.006 0.000 1.024 66 S CA 1.526 59.729 58.200 0.005 0.000 0.951 66 S CB 0.080 63.284 63.200 0.006 0.000 0.796 66 S HN 0.341 nan 8.310 nan 0.000 0.498 67 Q N 1.221 121.022 119.800 0.003 0.000 2.167 67 Q HA 0.147 4.488 4.340 0.000 0.000 0.202 67 Q C 1.699 177.698 176.000 -0.001 0.000 0.970 67 Q CA 1.532 57.336 55.803 0.002 0.000 0.855 67 Q CB -0.569 28.169 28.738 -0.000 0.000 0.911 67 Q HN 0.673 nan 8.270 nan 0.000 0.438 68 I N -0.291 120.276 120.570 -0.004 0.000 3.059 68 I HA -0.072 4.098 4.170 0.000 0.000 0.270 68 I C 1.652 177.767 176.117 -0.003 0.000 1.238 68 I CA 0.158 61.452 61.300 -0.011 0.000 1.478 68 I CB 0.155 38.146 38.000 -0.016 0.000 1.097 68 I HN 0.283 nan 8.210 nan 0.000 0.455 69 L N 0.165 121.393 121.223 0.008 0.000 2.162 69 L HA -0.089 4.252 4.340 0.000 0.000 0.205 69 L C 1.887 178.776 176.870 0.032 0.000 1.086 69 L CA 1.708 56.561 54.840 0.022 0.000 0.778 69 L CB -0.269 41.802 42.059 0.020 0.000 0.928 69 L HN 0.112 nan 8.230 nan 0.000 0.446 70 D N -1.135 119.279 120.400 0.024 0.000 2.194 70 D HA -0.128 4.513 4.640 0.000 0.000 0.204 70 D C 2.038 178.354 176.300 0.027 0.000 0.964 70 D CA 0.739 54.756 54.000 0.028 0.000 0.846 70 D CB 0.165 40.978 40.800 0.021 0.000 0.962 70 D HN 0.169 nan 8.370 nan 0.000 0.490 71 L N 0.265 121.495 121.223 0.012 0.000 2.056 71 L HA -0.026 4.314 4.340 0.000 0.000 0.207 71 L C 2.450 179.315 176.870 -0.009 0.000 1.078 71 L CA 1.211 56.052 54.840 0.001 0.000 0.749 71 L CB -1.112 40.935 42.059 -0.020 0.000 0.901 71 L HN -0.017 nan 8.230 nan 0.000 0.433 72 S N -0.286 115.407 115.700 -0.011 0.000 2.356 72 S HA -0.175 4.295 4.470 0.000 0.000 0.223 72 S C 1.732 176.371 174.600 0.064 0.000 1.032 72 S CA 1.614 59.801 58.200 -0.022 0.000 1.005 72 S CB -0.437 62.795 63.200 0.054 0.000 0.867 72 S HN 0.558 nan 8.310 nan 0.000 0.449 73 N N 0.526 119.300 118.700 0.123 0.000 2.188 73 N HA -0.013 4.727 4.740 0.000 0.000 0.184 73 N C 1.962 177.540 175.510 0.113 0.000 1.018 73 N CA 0.657 53.807 53.050 0.167 0.000 0.858 73 N CB -0.048 38.509 38.487 0.117 0.000 0.989 73 N HN 0.249 nan 8.380 nan 0.000 0.426 74 R N -0.100 120.439 120.500 0.066 0.000 2.096 74 R HA -0.115 4.226 4.340 0.000 0.000 0.235 74 R C 1.798 178.116 176.300 0.029 0.000 1.127 74 R CA 1.054 57.180 56.100 0.044 0.000 0.968 74 R CB -0.266 30.057 30.300 0.038 0.000 0.861 74 R HN 0.257 nan 8.270 nan 0.000 0.440 75 F N -0.197 119.651 119.950 -0.171 0.000 2.146 75 F HA -0.179 4.348 4.527 0.000 0.000 0.298 75 F C 1.346 176.991 175.800 -0.259 0.000 1.096 75 F CA 1.332 59.163 58.000 -0.282 0.000 1.275 75 F CB -0.092 38.623 39.000 -0.474 0.000 1.008 75 F HN -0.048 nan 8.300 nan 0.000 0.480 76 Y N -0.434 119.874 120.300 0.014 0.000 2.583 76 Y HA -0.028 4.522 4.550 0.001 0.000 0.293 76 Y C 2.478 178.335 175.900 -0.072 0.000 1.157 76 Y CA 1.047 59.107 58.100 -0.065 0.000 1.315 76 Y CB -1.292 37.216 38.460 0.080 0.000 1.021 76 Y HN -0.003 nan 8.280 nan 0.000 0.536 77 T N -0.431 114.153 114.554 0.049 0.000 2.937 77 T HA -0.049 4.302 4.350 0.000 0.000 0.260 77 T C 1.869 176.537 174.700 -0.054 0.000 1.051 77 T CA 0.532 62.642 62.100 0.016 0.000 1.141 77 T CB -0.243 68.637 68.868 0.021 0.000 0.879 77 T HN 0.101 nan 8.240 nan 0.000 0.459 78 L N 1.064 122.207 121.223 -0.133 0.000 2.007 78 L HA 0.184 4.524 4.340 0.000 0.000 0.205 78 L C 0.375 177.115 176.870 -0.217 0.000 1.073 78 L CA 1.448 56.178 54.840 -0.184 0.000 0.744 78 L CB -0.098 41.812 42.059 -0.248 0.000 0.898 78 L HN 0.161 nan 8.230 nan 0.000 0.435 79 I N 1.283 121.644 120.570 -0.348 0.000 2.313 79 I HA 0.262 4.432 4.170 0.000 0.000 0.286 79 I C -2.243 173.885 176.117 0.020 0.000 1.091 79 I CA -2.600 58.564 61.300 -0.226 0.000 1.216 79 I CB -0.088 37.665 38.000 -0.411 0.000 1.434 79 I HN 0.016 nan 8.210 nan 0.000 0.487 80 P HA 0.111 nan 4.420 nan 0.000 0.264 80 P C -0.258 177.116 177.300 0.123 0.000 1.229 80 P CA 0.737 63.872 63.100 0.058 0.000 0.780 80 P CB 0.055 31.746 31.700 -0.016 0.000 0.808 81 H N 1.483 120.456 119.070 -0.161 0.000 2.595 81 H HA 0.372 4.929 4.556 0.000 0.000 0.346 81 H C -0.558 174.265 175.328 -0.841 0.000 1.181 81 H CA -0.694 55.140 56.048 -0.357 0.000 1.242 81 H CB 1.792 31.459 29.762 -0.158 0.000 1.652 81 H HN 0.285 nan 8.280 nan 0.000 0.548 82 D N 0.937 120.918 120.400 -0.699 0.000 2.492 82 D HA 0.167 4.807 4.640 0.000 0.000 0.248 82 D C -0.725 175.224 176.300 -0.585 0.000 1.101 82 D CA -0.345 53.255 54.000 -0.667 0.000 0.840 82 D CB 0.662 41.288 40.800 -0.291 0.000 1.209 82 D HN 0.318 nan 8.370 nan 0.000 0.524 83 F N 1.256 121.194 119.950 -0.020 0.000 2.729 83 F HA 0.367 4.894 4.527 0.000 0.000 0.304 83 F C 2.045 177.829 175.800 -0.026 0.000 1.008 83 F CA 0.044 58.027 58.000 -0.028 0.000 1.188 83 F CB -0.300 38.669 39.000 -0.051 0.000 0.980 83 F HN 0.560 nan 8.300 nan 0.000 0.627 84 G N 1.794 110.641 108.800 0.078 0.000 5.155 84 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 84 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 84 G C 0.503 175.448 174.900 0.076 0.000 1.409 84 G CA 0.802 45.928 45.100 0.043 0.000 0.927 84 G HN 0.298 nan 8.290 nan 0.000 0.710 85 M N -1.725 117.927 119.600 0.086 0.000 2.826 85 M HA 0.922 5.402 4.480 0.000 0.000 0.288 85 M C 0.919 177.257 176.300 0.064 0.000 1.141 85 M CA 0.352 55.690 55.300 0.062 0.000 0.816 85 M CB 1.138 33.758 32.600 0.034 0.000 1.704 85 M HN 0.744 nan 8.290 nan 0.000 0.497 86 K N 0.184 120.597 120.400 0.022 0.000 3.467 86 K HA -0.202 4.118 4.320 0.000 0.000 0.375 86 K C -0.951 175.616 176.600 -0.056 0.000 0.589 86 K CA 2.353 58.630 56.287 -0.016 0.000 1.651 86 K CB -1.269 31.218 32.500 -0.022 0.000 1.135 86 K HN 1.076 nan 8.250 nan 0.000 0.459 87 K N -1.741 118.630 120.400 -0.049 0.000 8.791 87 K HA -0.090 4.230 4.320 0.000 0.000 0.774 87 K C -2.842 173.478 176.600 -0.466 0.000 2.564 87 K CA 0.308 56.524 56.287 -0.119 0.000 1.775 87 K CB -1.290 31.163 32.500 -0.078 0.000 1.978 87 K HN 0.186 nan 8.250 nan 0.000 0.365 88 P HA 0.194 nan 4.420 nan 0.000 0.271 88 P C -2.319 174.657 177.300 -0.541 0.000 1.216 88 P CA -1.001 61.375 63.100 -1.207 0.000 0.776 88 P CB 0.008 31.077 31.700 -1.050 0.000 0.881 89 P HA 0.096 nan 4.420 nan 0.000 0.269 89 P C -0.507 176.825 177.300 0.053 0.000 1.215 89 P CA -0.167 62.859 63.100 -0.124 0.000 0.780 89 P CB 0.383 32.040 31.700 -0.072 0.000 0.898 90 L N 2.137 123.370 121.223 0.016 0.000 2.349 90 L HA 0.195 4.535 4.340 0.000 0.000 0.275 90 L C 0.129 176.997 176.870 -0.003 0.000 1.115 90 L CA -0.049 54.807 54.840 0.026 0.000 0.820 90 L CB -0.004 42.054 42.059 -0.001 0.000 1.135 90 L HN 0.203 nan 8.230 nan 0.000 0.445 91 L N 5.235 126.433 121.223 -0.040 0.000 2.315 91 L HA 0.350 4.691 4.340 0.000 0.000 0.278 91 L C 0.373 177.196 176.870 -0.078 0.000 1.088 91 L CA 0.028 54.806 54.840 -0.102 0.000 0.899 91 L CB -0.405 41.523 42.059 -0.219 0.000 1.277 91 L HN 0.782 nan 8.230 nan 0.000 0.431 92 N N 1.738 120.405 118.700 -0.055 0.000 2.365 92 N HA 0.128 4.868 4.740 0.000 0.000 0.257 92 N C -0.572 174.916 175.510 -0.038 0.000 1.287 92 N CA -0.661 52.364 53.050 -0.042 0.000 0.882 92 N CB 0.524 38.993 38.487 -0.029 0.000 1.250 92 N HN 0.642 nan 8.380 nan 0.000 0.507 93 N N -1.856 116.817 118.700 -0.045 0.000 2.710 93 N HA 0.382 5.123 4.740 0.000 0.000 0.257 93 N C 0.217 175.704 175.510 -0.039 0.000 1.327 93 N CA -0.754 52.274 53.050 -0.036 0.000 0.861 93 N CB 1.123 39.594 38.487 -0.028 0.000 1.532 93 N HN -0.067 nan 8.380 nan 0.000 0.499 94 A N -0.268 122.535 122.820 -0.028 0.000 2.032 94 A HA -0.250 4.070 4.320 0.000 0.000 0.221 94 A C 1.578 179.145 177.584 -0.028 0.000 1.165 94 A CA 1.873 53.896 52.037 -0.023 0.000 0.645 94 A CB -0.849 18.144 19.000 -0.012 0.000 0.807 94 A HN 0.845 nan 8.150 nan 0.000 0.453 95 D N 0.016 120.400 120.400 -0.027 0.000 2.097 95 D HA -0.118 4.522 4.640 0.000 0.000 0.195 95 D C 2.154 178.433 176.300 -0.034 0.000 0.989 95 D CA 1.817 55.803 54.000 -0.024 0.000 0.827 95 D CB 0.077 40.868 40.800 -0.016 0.000 0.966 95 D HN 0.498 nan 8.370 nan 0.000 0.456 96 S N 0.237 115.907 115.700 -0.049 0.000 2.406 96 S HA -0.107 4.363 4.470 0.000 0.000 0.228 96 S C 2.150 176.681 174.600 -0.115 0.000 1.020 96 S CA 0.638 58.796 58.200 -0.070 0.000 0.965 96 S CB -0.312 62.841 63.200 -0.078 0.000 0.798 96 S HN 0.206 nan 8.310 nan 0.000 0.488 97 V N 1.774 121.621 119.914 -0.112 0.000 2.515 97 V HA -0.162 3.958 4.120 0.000 0.000 0.250 97 V C 2.472 178.515 176.094 -0.084 0.000 1.058 97 V CA 2.174 64.397 62.300 -0.128 0.000 1.064 97 V CB -0.507 31.259 31.823 -0.095 0.000 0.675 97 V HN 0.630 nan 8.190 nan 0.000 0.461 98 Q N -0.279 119.485 119.800 -0.060 0.000 2.083 98 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 98 Q C 2.190 178.161 176.000 -0.049 0.000 0.969 98 Q CA 1.731 57.502 55.803 -0.053 0.000 0.838 98 Q CB -0.341 28.369 28.738 -0.048 0.000 0.900 98 Q HN 0.703 nan 8.270 nan 0.000 0.436 99 A N 1.360 124.156 122.820 -0.041 0.000 1.873 99 A HA -0.159 4.161 4.320 0.000 0.000 0.215 99 A C 2.018 179.577 177.584 -0.041 0.000 1.186 99 A CA 1.469 53.493 52.037 -0.022 0.000 0.616 99 A CB -0.386 18.615 19.000 0.002 0.000 0.823 99 A HN 0.220 nan 8.150 nan 0.000 0.442 100 K N 0.059 120.413 120.400 -0.076 0.000 2.147 100 K HA -0.064 4.256 4.320 0.000 0.000 0.205 100 K C 2.173 178.746 176.600 -0.044 0.000 1.049 100 K CA 1.311 57.544 56.287 -0.089 0.000 0.936 100 K CB -0.680 31.633 32.500 -0.313 0.000 0.722 100 K HN 0.471 nan 8.250 nan 0.000 0.446 101 A N 1.247 124.055 122.820 -0.019 0.000 1.929 101 A HA -0.140 4.180 4.320 0.000 0.000 0.216 101 A C 2.115 179.746 177.584 0.079 0.000 1.176 101 A CA 1.294 53.388 52.037 0.095 0.000 0.628 101 A CB -0.338 18.748 19.000 0.144 0.000 0.816 101 A HN 0.320 nan 8.150 nan 0.000 0.444 102 E N -0.844 119.361 120.200 0.008 0.000 2.118 102 E HA -0.193 4.158 4.350 0.000 0.000 0.195 102 E C 2.004 178.596 176.600 -0.013 0.000 0.992 102 E CA 1.412 57.813 56.400 0.003 0.000 0.804 102 E CB -0.181 29.513 29.700 -0.010 0.000 0.741 102 E HN 0.679 nan 8.360 nan 0.000 0.458 103 M N 0.143 119.670 119.600 -0.122 0.000 2.175 103 M HA -0.139 4.341 4.480 0.000 0.000 0.264 103 M C 1.814 177.963 176.300 -0.252 0.000 1.063 103 M CA 1.297 56.367 55.300 -0.383 0.000 1.119 103 M CB 0.044 32.206 32.600 -0.730 0.000 1.377 103 M HN 0.175 nan 8.290 nan 0.000 0.415 104 L N 0.257 121.383 121.223 -0.163 0.000 2.093 104 L HA -0.235 4.105 4.340 0.000 0.000 0.208 104 L C 2.061 178.862 176.870 -0.115 0.000 1.085 104 L CA 1.107 55.811 54.840 -0.227 0.000 0.755 104 L CB -0.851 40.920 42.059 -0.479 0.000 0.904 104 L HN 0.314 nan 8.230 nan 0.000 0.435 105 D N -0.271 120.161 120.400 0.052 0.000 2.104 105 D HA -0.241 4.399 4.640 0.000 0.000 0.194 105 D C 1.773 178.126 176.300 0.089 0.000 0.994 105 D CA 1.506 55.596 54.000 0.150 0.000 0.830 105 D CB -0.419 40.480 40.800 0.165 0.000 0.959 105 D HN 0.430 nan 8.370 nan 0.000 0.452 106 N N 0.711 119.460 118.700 0.082 0.000 2.058 106 N HA -0.116 4.624 4.740 0.000 0.000 0.191 106 N C 2.193 177.765 175.510 0.103 0.000 1.037 106 N CA 0.457 53.578 53.050 0.119 0.000 0.848 106 N CB -0.071 38.539 38.487 0.205 0.000 1.021 106 N HN 0.075 nan 8.380 nan 0.000 0.422 107 L N 0.771 122.033 121.223 0.065 0.000 2.079 107 L HA -0.185 4.155 4.340 0.000 0.000 0.210 107 L C 2.546 179.430 176.870 0.024 0.000 1.081 107 L CA 0.733 55.597 54.840 0.039 0.000 0.752 107 L CB -0.370 41.667 42.059 -0.036 0.000 0.896 107 L HN 0.348 nan 8.230 nan 0.000 0.433 108 L N -0.388 120.844 121.223 0.015 0.000 2.093 108 L HA -0.191 4.149 4.340 0.000 0.000 0.208 108 L C 1.964 178.868 176.870 0.056 0.000 1.085 108 L CA 1.799 56.659 54.840 0.033 0.000 0.755 108 L CB -0.508 41.586 42.059 0.057 0.000 0.904 108 L HN 0.154 nan 8.230 nan 0.000 0.435 109 D N -0.587 119.850 120.400 0.062 0.000 2.224 109 D HA -0.072 4.569 4.640 0.000 0.000 0.205 109 D C 2.291 178.636 176.300 0.074 0.000 0.965 109 D CA 1.135 55.169 54.000 0.057 0.000 0.852 109 D CB 0.122 40.950 40.800 0.046 0.000 0.947 109 D HN 0.426 nan 8.370 nan 0.000 0.494 110 I N 0.718 121.338 120.570 0.082 0.000 2.500 110 I HA -0.141 4.029 4.170 0.000 0.000 0.252 110 I C 2.397 178.586 176.117 0.120 0.000 1.142 110 I CA 0.653 62.012 61.300 0.099 0.000 1.451 110 I CB 0.071 38.121 38.000 0.084 0.000 1.093 110 I HN -0.075 nan 8.210 nan 0.000 0.430 111 E N 1.090 121.344 120.200 0.090 0.000 2.072 111 E HA -0.167 4.183 4.350 0.000 0.000 0.191 111 E C 2.293 178.975 176.600 0.135 0.000 0.985 111 E CA 1.377 57.838 56.400 0.101 0.000 0.801 111 E CB 0.097 29.832 29.700 0.058 0.000 0.750 111 E HN 0.271 nan 8.360 nan 0.000 0.452 112 V N 1.476 121.455 119.914 0.108 0.000 2.343 112 V HA -0.262 3.858 4.120 0.000 0.000 0.247 112 V C 2.608 178.791 176.094 0.148 0.000 1.051 112 V CA 1.893 64.255 62.300 0.105 0.000 1.036 112 V CB -0.880 30.987 31.823 0.073 0.000 0.654 112 V HN 0.365 nan 8.190 nan 0.000 0.451 113 A N -1.246 121.678 122.820 0.174 0.000 1.897 113 A HA -0.226 4.094 4.320 0.000 0.000 0.215 113 A C 2.157 179.925 177.584 0.306 0.000 1.181 113 A CA 1.774 53.967 52.037 0.260 0.000 0.620 113 A CB -0.750 18.370 19.000 0.200 0.000 0.821 113 A HN 0.580 nan 8.150 nan 0.000 0.443 114 Y N 0.751 121.130 120.300 0.131 0.000 2.242 114 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 114 Y C 2.963 178.900 175.900 0.062 0.000 1.137 114 Y CA 1.598 59.752 58.100 0.091 0.000 1.181 114 Y CB -0.204 38.292 38.460 0.060 0.000 0.989 114 Y HN 0.372 nan 8.280 nan 0.000 0.527 115 S N -0.555 115.240 115.700 0.158 0.000 2.387 115 S HA -0.135 4.335 4.470 0.000 0.000 0.226 115 S C 2.029 176.634 174.600 0.007 0.000 1.026 115 S CA 1.237 59.478 58.200 0.069 0.000 0.972 115 S CB -0.497 62.760 63.200 0.095 0.000 0.814 115 S HN 0.523 nan 8.310 nan 0.000 0.477 116 L N 0.547 121.801 121.223 0.051 0.000 2.044 116 L HA 0.005 4.345 4.340 0.000 0.000 0.205 116 L C 2.491 179.299 176.870 -0.103 0.000 1.075 116 L CA 0.815 55.671 54.840 0.027 0.000 0.747 116 L CB -0.494 41.661 42.059 0.160 0.000 0.903 116 L HN 0.348 nan 8.230 nan 0.000 0.435 117 L N -0.114 121.022 121.223 -0.144 0.000 2.129 117 L HA -0.218 4.122 4.340 0.000 0.000 0.212 117 L C 2.674 179.355 176.870 -0.315 0.000 1.087 117 L CA 1.778 56.410 54.840 -0.345 0.000 0.757 117 L CB -0.609 41.290 42.059 -0.266 0.000 0.896 117 L HN 0.173 nan 8.230 nan 0.000 0.434 118 R N -0.713 119.615 120.500 -0.286 0.000 2.105 118 R HA 0.207 4.547 4.340 0.000 0.000 0.214 118 R C 1.198 177.409 176.300 -0.147 0.000 1.091 118 R CA 0.618 56.569 56.100 -0.250 0.000 1.007 118 R CB -0.868 29.259 30.300 -0.287 0.000 0.912 118 R HN 0.428 nan 8.270 nan 0.000 0.450 119 G N 0.390 109.125 108.800 -0.109 0.000 2.690 119 G HA2 0.329 4.289 3.960 0.000 0.000 0.239 119 G HA3 0.329 4.289 3.960 0.000 0.000 0.239 119 G C 0.215 175.069 174.900 -0.076 0.000 1.233 119 G CA 0.486 45.544 45.100 -0.070 0.000 0.847 119 G HN 0.486 nan 8.290 nan 0.000 0.588 120 G N -1.221 107.547 108.800 -0.053 0.000 2.795 120 G HA2 0.105 4.065 3.960 0.000 0.000 0.664 120 G HA3 0.105 4.065 3.960 0.000 0.000 0.664 120 G C 0.158 175.027 174.900 -0.051 0.000 1.381 120 G CA 0.069 45.139 45.100 -0.050 0.000 0.853 120 G HN 1.366 nan 8.290 nan 0.000 0.545 121 S N -0.098 115.577 115.700 -0.041 0.000 2.528 121 S HA 0.445 4.915 4.470 0.000 0.000 0.277 121 S C 0.410 174.982 174.600 -0.046 0.000 1.297 121 S CA 0.000 58.178 58.200 -0.037 0.000 1.052 121 S CB 0.505 63.690 63.200 -0.026 0.000 0.917 121 S HN 0.478 nan 8.310 nan 0.000 0.492 122 D N 2.456 122.829 120.400 -0.046 0.000 2.587 122 D HA 0.121 4.761 4.640 0.000 0.000 0.233 122 D C -0.492 175.786 176.300 -0.036 0.000 1.213 122 D CA -0.237 53.733 54.000 -0.050 0.000 0.827 122 D CB -0.109 40.658 40.800 -0.056 0.000 1.006 122 D HN 0.640 nan 8.370 nan 0.000 0.490 123 D N -0.474 119.909 120.400 -0.029 0.000 2.339 123 D HA -0.004 4.637 4.640 0.000 0.000 0.256 123 D C 1.150 177.438 176.300 -0.020 0.000 1.214 123 D CA -0.439 53.548 54.000 -0.022 0.000 0.877 123 D CB 1.060 41.850 40.800 -0.017 0.000 1.111 123 D HN -0.154 nan 8.370 nan 0.000 0.478 124 S N 2.017 117.706 115.700 -0.018 0.000 2.776 124 S HA -0.188 4.282 4.470 0.000 0.000 0.242 124 S C 1.163 175.756 174.600 -0.012 0.000 0.977 124 S CA 0.436 58.626 58.200 -0.016 0.000 0.985 124 S CB -0.851 62.341 63.200 -0.014 0.000 0.782 124 S HN 0.438 nan 8.310 nan 0.000 0.542 125 S N 1.802 117.495 115.700 -0.011 0.000 2.365 125 S HA -0.103 4.368 4.470 0.000 0.000 0.225 125 S C 0.875 175.471 174.600 -0.007 0.000 1.039 125 S CA 1.276 59.472 58.200 -0.008 0.000 1.033 125 S CB -0.421 62.775 63.200 -0.007 0.000 0.887 125 S HN 0.957 nan 8.310 nan 0.000 0.447 126 K N 1.758 122.153 120.400 -0.008 0.000 2.281 126 K HA 0.470 4.790 4.320 0.000 0.000 0.242 126 K C -1.257 175.337 176.600 -0.009 0.000 0.971 126 K CA -1.057 55.227 56.287 -0.006 0.000 0.834 126 K CB 0.844 33.344 32.500 -0.001 0.000 1.181 126 K HN 0.034 nan 8.250 nan 0.000 0.435 127 D N 0.995 121.391 120.400 -0.007 0.000 2.341 127 D HA 0.070 4.710 4.640 0.000 0.000 0.245 127 D C -1.654 174.640 176.300 -0.010 0.000 1.106 127 D CA -1.896 52.099 54.000 -0.008 0.000 0.905 127 D CB 1.028 41.825 40.800 -0.005 0.000 1.202 127 D HN 0.219 nan 8.370 nan 0.000 0.426 128 P HA -0.188 nan 4.420 nan 0.000 0.218 128 P C 1.636 178.925 177.300 -0.018 0.000 1.154 128 P CA 1.038 64.117 63.100 -0.035 0.000 0.872 128 P CB 0.097 31.778 31.700 -0.032 0.000 0.790 129 I N -0.187 120.390 120.570 0.012 0.000 2.076 129 I HA -0.263 3.908 4.170 0.000 0.000 0.237 129 I C 1.970 178.135 176.117 0.081 0.000 1.059 129 I CA 1.942 63.271 61.300 0.049 0.000 1.317 129 I CB -0.882 37.139 38.000 0.035 0.000 1.037 129 I HN -0.129 nan 8.210 nan 0.000 0.398 130 D N -0.034 120.395 120.400 0.047 0.000 2.149 130 D HA -0.145 4.495 4.640 0.000 0.000 0.198 130 D C 2.356 178.728 176.300 0.121 0.000 0.990 130 D CA 1.175 55.217 54.000 0.071 0.000 0.839 130 D CB -0.325 40.488 40.800 0.021 0.000 0.948 130 D HN 0.159 nan 8.370 nan 0.000 0.460 131 V N 1.511 121.455 119.914 0.051 0.000 2.244 131 V HA -0.207 3.914 4.120 0.000 0.000 0.244 131 V C 1.983 178.076 176.094 -0.001 0.000 1.042 131 V CA 1.509 63.818 62.300 0.015 0.000 1.006 131 V CB -0.485 31.318 31.823 -0.034 0.000 0.641 131 V HN 0.158 nan 8.190 nan 0.000 0.446 132 N N -0.563 118.104 118.700 -0.056 0.000 2.348 132 N HA -0.206 4.534 4.740 0.000 0.000 0.185 132 N C 1.674 177.276 175.510 0.153 0.000 1.019 132 N CA 1.545 54.497 53.050 -0.163 0.000 0.880 132 N CB -0.472 37.783 38.487 -0.387 0.000 0.965 132 N HN 0.711 nan 8.380 nan 0.000 0.437 133 Y N 1.815 122.164 120.300 0.082 0.000 2.242 133 Y HA -0.093 4.458 4.550 0.000 0.000 0.291 133 Y C 1.965 177.917 175.900 0.087 0.000 1.137 133 Y CA 1.420 59.585 58.100 0.109 0.000 1.181 133 Y CB -0.049 38.448 38.460 0.061 0.000 0.989 133 Y HN 0.070 nan 8.280 nan 0.000 0.527 134 E N 0.289 120.535 120.200 0.076 0.000 2.077 134 E HA -0.204 4.147 4.350 0.000 0.000 0.193 134 E C 2.014 178.580 176.600 -0.057 0.000 0.989 134 E CA 1.371 57.762 56.400 -0.017 0.000 0.800 134 E CB -0.135 29.596 29.700 0.051 0.000 0.746 134 E HN 0.446 nan 8.360 nan 0.000 0.452 135 K N 0.549 120.945 120.400 -0.006 0.000 2.218 135 K HA -0.148 4.172 4.320 0.000 0.000 0.205 135 K C 1.982 178.614 176.600 0.053 0.000 1.046 135 K CA 0.881 57.185 56.287 0.027 0.000 0.933 135 K CB -0.107 32.407 32.500 0.023 0.000 0.728 135 K HN 0.161 nan 8.250 nan 0.000 0.454 136 L N 0.658 121.893 121.223 0.019 0.000 2.291 136 L HA -0.060 4.280 4.340 0.000 0.000 0.214 136 L C 0.400 177.214 176.870 -0.093 0.000 1.120 136 L CA 0.447 55.265 54.840 -0.036 0.000 0.799 136 L CB -0.228 41.773 42.059 -0.096 0.000 0.925 136 L HN 0.123 nan 8.230 nan 0.000 0.446 137 K N 0.765 121.086 120.400 -0.130 0.000 3.071 137 K HA -0.185 4.135 4.320 0.000 0.000 0.265 137 K C 0.245 176.780 176.600 -0.109 0.000 1.060 137 K CA 1.150 57.375 56.287 -0.103 0.000 0.767 137 K CB -2.403 30.066 32.500 -0.052 0.000 1.241 137 K HN 0.539 nan 8.250 nan 0.000 0.486 138 T N -1.675 112.776 114.554 -0.172 0.000 2.912 138 T HA 0.369 4.719 4.350 0.000 0.000 0.299 138 T C -1.283 173.346 174.700 -0.119 0.000 1.052 138 T CA -0.906 61.125 62.100 -0.115 0.000 0.996 138 T CB 2.610 71.427 68.868 -0.086 0.000 1.070 138 T HN 0.087 nan 8.240 nan 0.000 0.465 139 D N 2.853 123.247 120.400 -0.011 0.000 2.295 139 D HA 0.415 5.055 4.640 0.000 0.000 0.248 139 D C -0.264 176.117 176.300 0.134 0.000 1.154 139 D CA -0.400 53.657 54.000 0.095 0.000 0.857 139 D CB 0.247 41.101 40.800 0.089 0.000 1.117 139 D HN 0.592 nan 8.370 nan 0.000 0.468 140 I N 3.623 124.348 120.570 0.258 0.000 2.378 140 I HA 0.374 4.544 4.170 0.000 0.000 0.291 140 I C 0.214 176.487 176.117 0.260 0.000 0.992 140 I CA -0.817 60.632 61.300 0.248 0.000 1.154 140 I CB 1.455 39.598 38.000 0.238 0.000 1.315 140 I HN 0.094 nan 8.210 nan 0.000 0.448 141 K N 4.677 125.239 120.400 0.271 0.000 2.426 141 K HA 0.608 4.928 4.320 0.000 0.000 0.251 141 K C -1.117 175.650 176.600 0.279 0.000 0.941 141 K CA -0.883 55.541 56.287 0.230 0.000 0.808 141 K CB 3.218 35.809 32.500 0.152 0.000 1.265 141 K HN 0.223 nan 8.250 nan 0.000 0.432 142 V N 2.251 122.273 119.914 0.180 0.000 2.686 142 V HA 0.141 4.261 4.120 0.000 0.000 0.295 142 V C -0.260 175.828 176.094 -0.011 0.000 1.055 142 V CA -0.501 61.809 62.300 0.016 0.000 1.050 142 V CB 1.533 33.348 31.823 -0.014 0.000 0.984 142 V HN 0.434 nan 8.190 nan 0.000 0.482 143 V N 4.258 124.117 119.914 -0.090 0.000 2.370 143 V HA 0.305 4.425 4.120 0.000 0.000 0.283 143 V C -0.298 175.745 176.094 -0.085 0.000 1.023 143 V CA -0.972 61.298 62.300 -0.050 0.000 0.857 143 V CB 1.709 33.506 31.823 -0.044 0.000 0.985 143 V HN 0.862 nan 8.190 nan 0.000 0.443 144 D N 4.249 124.619 120.400 -0.050 0.000 2.493 144 D HA 0.043 4.684 4.640 0.000 0.000 0.240 144 D C 1.230 177.494 176.300 -0.059 0.000 1.142 144 D CA -0.115 53.856 54.000 -0.050 0.000 0.872 144 D CB 0.806 41.589 40.800 -0.028 0.000 1.173 144 D HN 0.282 nan 8.370 nan 0.000 0.467 145 R N 1.662 122.125 120.500 -0.061 0.000 2.133 145 R HA -0.155 4.185 4.340 0.000 0.000 0.247 145 R C -0.092 176.182 176.300 -0.044 0.000 1.151 145 R CA 1.268 57.333 56.100 -0.058 0.000 0.971 145 R CB -0.046 30.224 30.300 -0.049 0.000 0.866 145 R HN 0.517 nan 8.270 nan 0.000 0.447 146 D N 0.441 120.820 120.400 -0.035 0.000 2.722 146 D HA 0.045 4.685 4.640 0.000 0.000 0.239 146 D C 0.004 176.290 176.300 -0.024 0.000 1.249 146 D CA 0.017 54.001 54.000 -0.027 0.000 0.830 146 D CB 0.275 41.063 40.800 -0.020 0.000 1.025 146 D HN 0.138 nan 8.370 nan 0.000 0.486 147 S N -0.712 114.970 115.700 -0.031 0.000 2.638 147 S HA 0.308 4.779 4.470 0.000 0.000 0.298 147 S C 1.014 175.595 174.600 -0.031 0.000 1.111 147 S CA -0.620 57.565 58.200 -0.026 0.000 1.027 147 S CB 2.760 65.946 63.200 -0.025 0.000 1.064 147 S HN -0.249 nan 8.310 nan 0.000 0.525 148 E N 0.891 121.077 120.200 -0.024 0.000 2.204 148 E HA -0.081 4.269 4.350 0.000 0.000 0.195 148 E C 1.654 178.228 176.600 -0.042 0.000 0.990 148 E CA 1.275 57.659 56.400 -0.026 0.000 0.821 148 E CB -0.120 29.570 29.700 -0.017 0.000 0.750 148 E HN 0.809 nan 8.360 nan 0.000 0.477 149 E N -0.246 119.924 120.200 -0.051 0.000 2.031 149 E HA -0.187 4.163 4.350 0.000 0.000 0.193 149 E C 2.047 178.559 176.600 -0.147 0.000 0.994 149 E CA 0.962 57.302 56.400 -0.100 0.000 0.800 149 E CB -0.146 29.503 29.700 -0.086 0.000 0.752 149 E HN 0.289 nan 8.360 nan 0.000 0.447 150 A N 1.516 124.267 122.820 -0.116 0.000 1.883 150 A HA -0.272 4.048 4.320 0.000 0.000 0.217 150 A C 1.913 179.455 177.584 -0.070 0.000 1.186 150 A CA 1.795 53.768 52.037 -0.107 0.000 0.624 150 A CB -0.578 18.372 19.000 -0.083 0.000 0.822 150 A HN 0.240 nan 8.150 nan 0.000 0.444 151 E N -0.387 119.783 120.200 -0.050 0.000 2.051 151 E HA -0.176 4.174 4.350 0.000 0.000 0.192 151 E C 1.913 178.503 176.600 -0.018 0.000 0.991 151 E CA 1.152 57.535 56.400 -0.028 0.000 0.799 151 E CB -0.336 29.350 29.700 -0.023 0.000 0.748 151 E HN 0.515 nan 8.360 nan 0.000 0.449 152 I N 1.255 121.803 120.570 -0.036 0.000 2.163 152 I HA -0.262 3.908 4.170 0.000 0.000 0.243 152 I C 2.473 178.598 176.117 0.013 0.000 1.085 152 I CA 1.308 62.589 61.300 -0.032 0.000 1.347 152 I CB -0.921 37.040 38.000 -0.065 0.000 1.044 152 I HN 0.118 nan 8.210 nan 0.000 0.408 153 I N 0.164 120.723 120.570 -0.019 0.000 2.142 153 I HA -0.302 3.869 4.170 0.000 0.000 0.240 153 I C 2.768 178.966 176.117 0.136 0.000 1.078 153 I CA 1.338 62.665 61.300 0.045 0.000 1.343 153 I CB -0.374 37.567 38.000 -0.098 0.000 1.046 153 I HN 0.108 nan 8.210 nan 0.000 0.405 154 R N 0.565 121.099 120.500 0.057 0.000 2.105 154 R HA -0.237 4.103 4.340 0.000 0.000 0.239 154 R C 2.300 178.653 176.300 0.089 0.000 1.135 154 R CA 1.639 57.771 56.100 0.053 0.000 0.967 154 R CB -0.180 30.124 30.300 0.007 0.000 0.861 154 R HN 0.236 nan 8.270 nan 0.000 0.442 155 K N -0.776 119.683 120.400 0.098 0.000 2.097 155 K HA -0.185 4.135 4.320 0.000 0.000 0.205 155 K C 1.883 178.611 176.600 0.214 0.000 1.050 155 K CA 1.093 57.447 56.287 0.111 0.000 0.938 155 K CB -0.172 32.368 32.500 0.067 0.000 0.718 155 K HN 0.121 nan 8.250 nan 0.000 0.442 156 Y N 1.110 121.473 120.300 0.105 0.000 2.224 156 Y HA -0.152 4.399 4.550 0.000 0.000 0.289 156 Y C 1.803 177.879 175.900 0.293 0.000 1.146 156 Y CA 0.918 59.137 58.100 0.198 0.000 1.182 156 Y CB -0.330 38.246 38.460 0.194 0.000 0.983 156 Y HN -0.123 nan 8.280 nan 0.000 0.524 157 V N 0.072 120.181 119.914 0.325 0.000 2.453 157 V HA -0.229 3.891 4.120 0.000 0.000 0.247 157 V C 2.208 178.316 176.094 0.023 0.000 1.048 157 V CA 1.978 64.311 62.300 0.055 0.000 1.049 157 V CB -0.474 31.335 31.823 -0.023 0.000 0.672 157 V HN 0.206 nan 8.190 nan 0.000 0.457 158 K N 0.454 120.898 120.400 0.073 0.000 2.031 158 K HA -0.072 4.248 4.320 0.000 0.000 0.205 158 K C 1.997 178.653 176.600 0.094 0.000 1.049 158 K CA 1.574 57.902 56.287 0.068 0.000 0.939 158 K CB -0.301 32.228 32.500 0.049 0.000 0.717 158 K HN 0.536 nan 8.250 nan 0.000 0.438 159 N N 0.460 119.232 118.700 0.120 0.000 2.058 159 N HA -0.148 4.592 4.740 0.000 0.000 0.191 159 N C 1.661 177.241 175.510 0.118 0.000 1.037 159 N CA 1.820 54.940 53.050 0.116 0.000 0.848 159 N CB -0.167 38.404 38.487 0.140 0.000 1.021 159 N HN 0.261 nan 8.380 nan 0.000 0.422 160 T N -1.850 112.807 114.554 0.171 0.000 3.227 160 T HA -0.110 4.241 4.350 0.000 0.000 0.257 160 T C 0.252 174.967 174.700 0.025 0.000 1.162 160 T CA 0.442 62.621 62.100 0.131 0.000 1.051 160 T CB -0.371 68.633 68.868 0.227 0.000 0.953 160 T HN 0.244 nan 8.240 nan 0.000 0.535 161 H N 0.258 119.275 119.070 -0.089 0.000 2.505 161 H HA 0.679 5.235 4.556 0.000 0.000 0.338 161 H C -0.991 174.269 175.328 -0.114 0.000 1.057 161 H CA -0.628 55.326 56.048 -0.156 0.000 1.202 161 H CB 1.569 31.215 29.762 -0.194 0.000 1.466 161 H HN 0.338 nan 8.280 nan 0.000 0.499 162 A N 2.758 125.215 122.820 -0.605 0.000 2.387 162 A HA 0.290 4.611 4.320 0.000 0.000 0.303 162 A C 1.217 178.531 177.584 -0.451 0.000 1.145 162 A CA -0.112 51.685 52.037 -0.400 0.000 0.801 162 A CB 0.790 19.681 19.000 -0.182 0.000 1.342 162 A HN 0.803 nan 8.150 nan 0.000 0.440 163 T N -2.362 112.055 114.554 -0.228 0.000 3.072 163 T HA -0.055 4.295 4.350 0.000 0.000 0.266 163 T C 1.469 176.111 174.700 -0.096 0.000 1.127 163 T CA 2.074 64.079 62.100 -0.158 0.000 1.107 163 T CB -0.578 68.239 68.868 -0.086 0.000 0.910 163 T HN 0.502 nan 8.240 nan 0.000 0.513 164 T N 2.079 116.611 114.554 -0.037 0.000 2.542 164 T HA -0.119 4.231 4.350 0.000 0.000 0.257 164 T C 1.050 175.816 174.700 0.109 0.000 1.111 164 T CA 1.702 63.852 62.100 0.084 0.000 1.203 164 T CB -0.588 68.416 68.868 0.227 0.000 0.866 164 T HN 0.607 nan 8.240 nan 0.000 0.399 165 H N 1.262 120.247 119.070 -0.142 0.000 2.787 165 H HA 0.262 4.818 4.556 0.000 0.000 0.302 165 H C 0.514 175.687 175.328 -0.258 0.000 1.098 165 H CA -0.698 55.271 56.048 -0.132 0.000 1.192 165 H CB -1.485 28.245 29.762 -0.054 0.000 1.316 165 H HN 0.306 nan 8.280 nan 0.000 0.590 166 N N 1.387 120.004 118.700 -0.138 0.000 2.744 166 N HA 0.096 4.837 4.740 0.000 0.000 0.290 166 N C 0.571 175.997 175.510 -0.139 0.000 1.206 166 N CA -0.071 52.843 53.050 -0.227 0.000 1.119 166 N CB 0.288 38.673 38.487 -0.170 0.000 1.449 166 N HN 0.444 nan 8.380 nan 0.000 0.514 167 A N 2.457 125.172 122.820 -0.176 0.000 2.169 167 A HA 0.080 4.400 4.320 0.000 0.000 0.210 167 A C -0.091 177.553 177.584 0.100 0.000 1.168 167 A CA 0.554 52.618 52.037 0.044 0.000 0.813 167 A CB 0.171 19.287 19.000 0.193 0.000 0.861 167 A HN 0.659 nan 8.150 nan 0.000 0.481 168 Y N -3.314 116.980 120.300 -0.011 0.000 2.670 168 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 168 Y C -1.714 174.130 175.900 -0.093 0.000 1.185 168 Y CA -2.293 55.691 58.100 -0.193 0.000 1.053 168 Y CB 0.488 38.569 38.460 -0.632 0.000 1.298 168 Y HN -0.106 nan 8.280 nan 0.000 0.459 169 D N 0.983 121.419 120.400 0.061 0.000 2.340 169 D HA 0.500 5.141 4.640 0.000 0.000 0.240 169 D C -1.531 174.655 176.300 -0.189 0.000 1.001 169 D CA -0.301 53.690 54.000 -0.015 0.000 0.888 169 D CB 2.777 43.572 40.800 -0.007 0.000 1.310 169 D HN 0.431 nan 8.370 nan 0.000 0.474 170 L N 1.517 122.512 121.223 -0.381 0.000 2.313 170 L HA 0.324 4.664 4.340 0.000 0.000 0.283 170 L C -0.107 176.579 176.870 -0.307 0.000 1.013 170 L CA -0.310 54.228 54.840 -0.502 0.000 0.816 170 L CB 1.362 42.992 42.059 -0.716 0.000 1.236 170 L HN 0.296 nan 8.230 nan 0.000 0.419 171 E N 2.157 122.203 120.200 -0.256 0.000 2.165 171 E HA 0.425 4.776 4.350 0.000 0.000 0.266 171 E C -1.200 175.318 176.600 -0.137 0.000 0.889 171 E CA -0.591 55.719 56.400 -0.150 0.000 0.756 171 E CB 1.887 31.531 29.700 -0.094 0.000 1.131 171 E HN 0.283 nan 8.360 nan 0.000 0.411 172 V N 6.744 126.593 119.914 -0.108 0.000 2.387 172 V HA 0.065 4.185 4.120 0.000 0.000 0.260 172 V C 1.177 177.234 176.094 -0.061 0.000 1.054 172 V CA 0.323 62.574 62.300 -0.081 0.000 0.967 172 V CB 0.324 32.109 31.823 -0.063 0.000 1.036 172 V HN 0.766 nan 8.190 nan 0.000 0.481 173 I N 2.257 122.801 120.570 -0.044 0.000 2.277 173 I HA 0.094 4.264 4.170 0.000 0.000 0.243 173 I C 0.245 176.327 176.117 -0.059 0.000 1.094 173 I CA 1.089 62.370 61.300 -0.032 0.000 1.393 173 I CB 0.153 38.153 38.000 0.000 0.000 1.078 173 I HN 0.520 nan 8.210 nan 0.000 0.417 174 D N 0.196 120.551 120.400 -0.075 0.000 2.753 174 D HA 0.513 5.153 4.640 0.000 0.000 0.224 174 D C -1.127 175.006 176.300 -0.278 0.000 1.213 174 D CA -0.379 53.480 54.000 -0.235 0.000 0.833 174 D CB 3.199 43.836 40.800 -0.272 0.000 1.607 174 D HN 0.010 nan 8.370 nan 0.000 0.463 175 I N -0.707 119.598 120.570 -0.441 0.000 2.498 175 I HA 0.670 4.840 4.170 0.000 0.000 0.290 175 I C -1.737 174.116 176.117 -0.440 0.000 1.032 175 I CA -0.445 60.691 61.300 -0.273 0.000 1.073 175 I CB 1.103 39.018 38.000 -0.142 0.000 1.251 175 I HN 0.080 nan 8.210 nan 0.000 0.426 176 F N 4.646 124.674 119.950 0.130 0.000 2.522 176 F HA 0.604 5.131 4.527 0.000 0.000 0.324 176 F C -0.005 175.951 175.800 0.261 0.000 1.077 176 F CA -0.708 57.386 58.000 0.156 0.000 0.944 176 F CB 1.788 40.864 39.000 0.127 0.000 1.175 176 F HN 0.450 nan 8.300 nan 0.000 0.468 177 K N 3.779 124.416 120.400 0.396 0.000 2.183 177 K HA 0.743 5.064 4.320 0.000 0.000 0.274 177 K C -1.214 175.481 176.600 0.158 0.000 1.009 177 K CA -0.413 56.043 56.287 0.282 0.000 0.888 177 K CB 0.888 33.521 32.500 0.222 0.000 1.078 177 K HN 0.688 nan 8.250 nan 0.000 0.459 178 I N -0.276 120.310 120.570 0.027 0.000 2.582 178 I HA 0.532 4.702 4.170 0.000 0.000 0.292 178 I C -1.311 174.775 176.117 -0.051 0.000 1.066 178 I CA -0.681 60.632 61.300 0.021 0.000 1.053 178 I CB 2.255 40.284 38.000 0.048 0.000 1.241 178 I HN 0.732 nan 8.210 nan 0.000 0.421 179 E N 5.781 125.966 120.200 -0.026 0.000 2.373 179 E HA 0.398 4.748 4.350 0.000 0.000 0.251 179 E C -1.044 175.536 176.600 -0.034 0.000 0.923 179 E CA -0.711 55.663 56.400 -0.043 0.000 0.798 179 E CB 1.282 30.965 29.700 -0.029 0.000 1.303 179 E HN 0.647 nan 8.360 nan 0.000 0.412 180 R N 2.313 122.785 120.500 -0.047 0.000 2.641 180 R HA 0.105 4.445 4.340 0.000 0.000 0.269 180 R C 0.045 176.325 176.300 -0.032 0.000 1.074 180 R CA -0.302 55.771 56.100 -0.045 0.000 1.133 180 R CB 0.629 30.898 30.300 -0.053 0.000 1.029 180 R HN 0.550 nan 8.270 nan 0.000 0.488 181 E N 0.344 120.526 120.200 -0.030 0.000 2.415 181 E HA 0.011 4.361 4.350 0.000 0.000 0.260 181 E C 0.519 177.113 176.600 -0.010 0.000 1.016 181 E CA 1.016 57.405 56.400 -0.017 0.000 0.924 181 E CB 0.207 29.896 29.700 -0.018 0.000 0.961 181 E HN 0.782 nan 8.360 nan 0.000 0.459 182 G N 4.014 112.814 108.800 0.000 0.000 2.147 182 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 182 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 182 G C 0.584 175.493 174.900 0.016 0.000 1.005 182 G CA 0.445 45.552 45.100 0.010 0.000 0.713 182 G HN 0.678 nan 8.290 nan 0.000 0.515 183 E N -1.025 119.178 120.200 0.005 0.000 2.452 183 E HA 0.095 4.446 4.350 0.000 0.000 0.197 183 E C 2.435 179.063 176.600 0.046 0.000 1.022 183 E CA 0.799 57.201 56.400 0.003 0.000 0.890 183 E CB -0.136 29.533 29.700 -0.052 0.000 0.918 183 E HN 0.750 nan 8.360 nan 0.000 0.496 184 C N 0.388 119.715 119.300 0.044 0.000 2.485 184 C HA 0.098 4.558 4.460 0.000 0.000 0.278 184 C C 2.241 177.282 174.990 0.085 0.000 1.356 184 C CA -0.165 58.892 59.018 0.066 0.000 1.747 184 C CB -0.473 27.288 27.740 0.036 0.000 2.001 184 C HN 0.335 nan 8.230 nan 0.000 0.501 185 Q N 1.007 120.849 119.800 0.070 0.000 2.200 185 Q HA 0.022 4.362 4.340 0.000 0.000 0.197 185 Q C 2.337 178.391 176.000 0.090 0.000 0.953 185 Q CA 0.382 56.223 55.803 0.063 0.000 0.851 185 Q CB -0.575 28.188 28.738 0.043 0.000 0.938 185 Q HN 0.631 nan 8.270 nan 0.000 0.488 186 R N 0.257 120.819 120.500 0.104 0.000 2.127 186 R HA -0.181 4.159 4.340 0.000 0.000 0.238 186 R C 1.750 178.187 176.300 0.228 0.000 1.134 186 R CA 1.183 57.365 56.100 0.137 0.000 0.975 186 R CB -0.074 30.283 30.300 0.096 0.000 0.865 186 R HN 0.243 nan 8.270 nan 0.000 0.447 187 Y N 0.921 121.261 120.300 0.067 0.000 2.436 187 Y HA 0.017 4.567 4.550 0.000 0.000 0.288 187 Y C 2.230 178.189 175.900 0.098 0.000 1.112 187 Y CA 0.845 58.994 58.100 0.083 0.000 1.220 187 Y CB -0.076 38.391 38.460 0.012 0.000 1.073 187 Y HN -0.144 nan 8.280 nan 0.000 0.552 188 K N 0.310 120.731 120.400 0.036 0.000 2.107 188 K HA -0.223 4.097 4.320 0.000 0.000 0.211 188 K C -0.953 175.565 176.600 -0.137 0.000 1.049 188 K CA 2.172 58.421 56.287 -0.063 0.000 0.927 188 K CB -1.139 31.359 32.500 -0.003 0.000 0.714 188 K HN 0.309 nan 8.250 nan 0.000 0.452 189 P HA -0.071 nan 4.420 nan 0.000 0.214 189 P C 1.044 178.184 177.300 -0.266 0.000 1.162 189 P CA 1.168 64.167 63.100 -0.169 0.000 0.871 189 P CB -0.115 31.494 31.700 -0.152 0.000 0.783 190 F N 0.084 119.879 119.950 -0.258 0.000 2.546 190 F HA -0.059 4.468 4.527 0.000 0.000 0.298 190 F C 2.222 177.744 175.800 -0.464 0.000 1.120 190 F CA 1.163 58.987 58.000 -0.292 0.000 1.456 190 F CB -0.492 38.394 39.000 -0.190 0.000 1.088 190 F HN -0.140 nan 8.300 nan 0.000 0.572 191 K N 0.433 120.521 120.400 -0.519 0.000 2.211 191 K HA -0.114 4.207 4.320 0.000 0.000 0.203 191 K C 0.975 177.434 176.600 -0.235 0.000 1.050 191 K CA 0.731 56.693 56.287 -0.543 0.000 0.945 191 K CB -0.013 32.176 32.500 -0.519 0.000 0.732 191 K HN 0.266 nan 8.250 nan 0.000 0.451 192 Q N 1.109 120.788 119.800 -0.200 0.000 2.336 192 Q HA 0.025 4.365 4.340 0.000 0.000 0.231 192 Q C -0.703 175.230 176.000 -0.111 0.000 0.900 192 Q CA 0.396 56.119 55.803 -0.133 0.000 0.966 192 Q CB -0.355 28.299 28.738 -0.139 0.000 1.219 192 Q HN 0.102 nan 8.270 nan 0.000 0.412 193 L N 1.419 122.591 121.223 -0.085 0.000 2.436 193 L HA 0.241 4.581 4.340 0.000 0.000 0.268 193 L C 0.206 177.087 176.870 0.018 0.000 0.974 193 L CA -0.758 54.060 54.840 -0.036 0.000 0.826 193 L CB 1.450 43.459 42.059 -0.083 0.000 1.291 193 L HN 0.288 nan 8.230 nan 0.000 0.406 194 H N 2.145 121.195 119.070 -0.033 0.000 2.430 194 H HA 0.141 4.697 4.556 0.000 0.000 0.359 194 H C 0.117 175.450 175.328 0.009 0.000 1.672 194 H CA 0.036 56.078 56.048 -0.011 0.000 1.445 194 H CB 0.255 30.017 29.762 -0.000 0.000 1.642 194 H HN 0.798 nan 8.280 nan 0.000 0.593 195 N N -0.189 118.512 118.700 0.002 0.000 2.727 195 N HA -0.205 4.535 4.740 0.000 0.000 0.251 195 N C -1.033 174.431 175.510 -0.077 0.000 1.040 195 N CA 0.133 53.145 53.050 -0.064 0.000 0.712 195 N CB -0.439 37.956 38.487 -0.153 0.000 0.912 195 N HN 0.540 nan 8.380 nan 0.000 0.545 196 R N 1.273 121.748 120.500 -0.042 0.000 2.265 196 R HA 0.369 4.709 4.340 0.000 0.000 0.314 196 R C -0.083 176.164 176.300 -0.087 0.000 1.053 196 R CA 0.040 56.114 56.100 -0.043 0.000 0.931 196 R CB 0.920 31.230 30.300 0.017 0.000 1.024 196 R HN 0.206 nan 8.270 nan 0.000 0.457 197 R N 2.561 122.967 120.500 -0.156 0.000 2.750 197 R HA 0.350 4.690 4.340 0.000 0.000 0.281 197 R C -1.164 174.992 176.300 -0.240 0.000 0.972 197 R CA -1.337 54.638 56.100 -0.209 0.000 0.912 197 R CB 1.778 31.896 30.300 -0.304 0.000 1.187 197 R HN 0.246 nan 8.270 nan 0.000 0.464 198 L N 3.639 124.738 121.223 -0.206 0.000 2.259 198 L HA 0.397 4.737 4.340 0.000 0.000 0.288 198 L C -1.173 175.595 176.870 -0.170 0.000 1.051 198 L CA 0.034 54.763 54.840 -0.185 0.000 0.824 198 L CB 0.389 42.371 42.059 -0.128 0.000 1.206 198 L HN 0.436 nan 8.230 nan 0.000 0.429 199 L N 3.055 124.141 121.223 -0.229 0.000 2.303 199 L HA 0.559 4.899 4.340 0.000 0.000 0.266 199 L C -0.837 176.026 176.870 -0.011 0.000 1.011 199 L CA -0.812 53.954 54.840 -0.123 0.000 0.818 199 L CB 1.387 43.372 42.059 -0.123 0.000 1.326 199 L HN 0.451 nan 8.230 nan 0.000 0.435 200 W N -0.114 121.327 121.300 0.235 0.000 2.303 200 W HA 0.409 5.069 4.660 0.000 0.000 0.334 200 W C 0.133 176.881 176.519 0.383 0.000 1.197 200 W CA 0.009 57.487 57.345 0.221 0.000 1.262 200 W CB 0.540 30.030 29.460 0.049 0.000 1.153 200 W HN 0.294 nan 8.180 nan 0.000 0.596 201 H N 0.721 120.097 119.070 0.510 0.000 3.277 201 H HA 0.302 4.858 4.556 0.000 0.000 0.329 201 H C -0.522 174.975 175.328 0.280 0.000 1.034 201 H CA -0.361 55.852 56.048 0.275 0.000 1.530 201 H CB 0.815 30.643 29.762 0.110 0.000 1.837 201 H HN 0.651 nan 8.280 nan 0.000 0.493 202 G N 2.073 110.888 108.800 0.025 0.000 2.389 202 G HA2 0.479 4.439 3.960 0.000 0.000 0.328 202 G HA3 0.479 4.439 3.960 0.000 0.000 0.328 202 G C -0.907 174.062 174.900 0.114 0.000 1.133 202 G CA -0.426 44.779 45.100 0.176 0.000 0.891 202 G HN 0.481 nan 8.290 nan 0.000 0.485 203 S N -0.239 115.654 115.700 0.321 0.000 2.565 203 S HA 0.515 4.985 4.470 0.000 0.000 0.269 203 S C -0.254 174.603 174.600 0.429 0.000 1.153 203 S CA -0.817 57.556 58.200 0.289 0.000 0.835 203 S CB 1.321 64.600 63.200 0.132 0.000 1.122 203 S HN 0.691 nan 8.310 nan 0.000 0.462 204 R N 0.847 121.551 120.500 0.339 0.000 2.698 204 R HA 0.140 4.480 4.340 0.000 0.000 0.266 204 R C 1.797 178.319 176.300 0.370 0.000 1.026 204 R CA 0.989 57.267 56.100 0.297 0.000 1.102 204 R CB 0.400 30.844 30.300 0.240 0.000 0.978 204 R HN 0.794 nan 8.270 nan 0.000 0.436 205 T N -1.006 113.677 114.554 0.215 0.000 2.915 205 T HA -0.131 4.219 4.350 0.000 0.000 0.269 205 T C 1.575 176.403 174.700 0.215 0.000 1.071 205 T CA 1.656 63.855 62.100 0.165 0.000 1.132 205 T CB -0.287 68.542 68.868 -0.064 0.000 0.878 205 T HN 0.783 nan 8.240 nan 0.000 0.479 206 T N -0.356 114.291 114.554 0.156 0.000 3.098 206 T HA 0.045 4.395 4.350 0.000 0.000 0.266 206 T C 1.615 176.389 174.700 0.124 0.000 1.145 206 T CA 0.679 62.848 62.100 0.115 0.000 1.092 206 T CB -0.374 68.546 68.868 0.086 0.000 0.908 206 T HN 0.352 nan 8.240 nan 0.000 0.526 207 N N -0.002 118.801 118.700 0.172 0.000 2.299 207 N HA 0.238 4.978 4.740 0.000 0.000 0.187 207 N C 0.754 176.245 175.510 -0.032 0.000 1.099 207 N CA 0.018 53.105 53.050 0.062 0.000 0.867 207 N CB -0.244 38.255 38.487 0.021 0.000 0.974 207 N HN 0.370 nan 8.380 nan 0.000 0.477 208 F N 1.693 121.621 119.950 -0.037 0.000 2.234 208 F HA 0.015 4.542 4.527 0.001 0.000 0.299 208 F C 2.321 178.032 175.800 -0.148 0.000 1.087 208 F CA 0.606 58.562 58.000 -0.073 0.000 1.340 208 F CB -0.372 38.587 39.000 -0.067 0.000 1.031 208 F HN 0.016 nan 8.300 nan 0.000 0.500 209 A N 0.003 122.765 122.820 -0.096 0.000 1.930 209 A HA -0.021 4.299 4.320 0.000 0.000 0.217 209 A C 2.558 180.076 177.584 -0.110 0.000 1.175 209 A CA 1.675 53.554 52.037 -0.264 0.000 0.627 209 A CB -1.482 17.236 19.000 -0.469 0.000 0.815 209 A HN 0.381 nan 8.150 nan 0.000 0.443 210 G N -0.287 108.474 108.800 -0.065 0.000 2.421 210 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 210 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 210 G C 1.473 176.322 174.900 -0.084 0.000 1.143 210 G CA 0.959 46.034 45.100 -0.042 0.000 0.784 210 G HN 0.470 nan 8.290 nan 0.000 0.541 211 I N 0.159 120.638 120.570 -0.152 0.000 2.333 211 I HA -0.021 4.149 4.170 0.000 0.000 0.246 211 I C 2.596 178.626 176.117 -0.144 0.000 1.106 211 I CA 0.571 61.746 61.300 -0.208 0.000 1.411 211 I CB -0.177 37.571 38.000 -0.419 0.000 1.082 211 I HN 0.114 nan 8.210 nan 0.000 0.420 212 L N 0.297 121.456 121.223 -0.107 0.000 2.072 212 L HA -0.156 4.184 4.340 0.000 0.000 0.205 212 L C 2.863 179.694 176.870 -0.065 0.000 1.079 212 L CA 1.556 56.353 54.840 -0.071 0.000 0.752 212 L CB -0.606 41.420 42.059 -0.055 0.000 0.906 212 L HN 0.324 nan 8.230 nan 0.000 0.436 213 S N 0.062 115.729 115.700 -0.055 0.000 2.368 213 S HA -0.225 4.245 4.470 0.000 0.000 0.224 213 S C 1.703 176.285 174.600 -0.030 0.000 1.029 213 S CA 1.309 59.491 58.200 -0.029 0.000 0.988 213 S CB -0.088 63.117 63.200 0.007 0.000 0.838 213 S HN 0.569 nan 8.310 nan 0.000 0.462 214 Q N 0.310 120.087 119.800 -0.039 0.000 2.217 214 Q HA 0.456 4.796 4.340 0.000 0.000 0.217 214 Q C 0.888 176.856 176.000 -0.053 0.000 0.844 214 Q CA 0.070 55.851 55.803 -0.036 0.000 0.957 214 Q CB 1.000 29.724 28.738 -0.023 0.000 1.127 214 Q HN 0.673 nan 8.270 nan 0.000 0.503 215 G N 1.482 110.237 108.800 -0.076 0.000 2.795 215 G HA2 -0.241 3.719 3.960 0.000 0.000 0.664 215 G HA3 -0.241 3.719 3.960 0.000 0.000 0.664 215 G C -0.709 174.118 174.900 -0.122 0.000 1.381 215 G CA -0.960 44.083 45.100 -0.095 0.000 0.853 215 G HN 0.153 nan 8.290 nan 0.000 0.545 216 L N 0.401 121.532 121.223 -0.153 0.000 2.453 216 L HA 0.484 4.825 4.340 0.000 0.000 0.272 216 L C 1.251 178.048 176.870 -0.122 0.000 1.182 216 L CA 0.038 54.761 54.840 -0.196 0.000 0.858 216 L CB 0.560 42.442 42.059 -0.295 0.000 1.120 216 L HN 0.634 nan 8.230 nan 0.000 0.474 217 R N 3.023 123.464 120.500 -0.098 0.000 2.919 217 R HA 0.666 5.006 4.340 0.000 0.000 0.260 217 R C -0.896 175.373 176.300 -0.052 0.000 1.067 217 R CA -0.804 55.259 56.100 -0.062 0.000 1.003 217 R CB 1.925 32.201 30.300 -0.041 0.000 1.192 217 R HN 0.448 nan 8.270 nan 0.000 0.488 218 I N 1.645 122.183 120.570 -0.053 0.000 2.392 218 I HA 0.330 4.500 4.170 0.000 0.000 0.295 218 I C 0.423 176.477 176.117 -0.105 0.000 0.985 218 I CA -0.917 60.338 61.300 -0.074 0.000 1.221 218 I CB 1.764 39.730 38.000 -0.057 0.000 1.366 218 I HN 0.700 nan 8.210 nan 0.000 0.467 219 A N 8.789 131.499 122.820 -0.183 0.000 2.587 219 A HA 0.210 4.530 4.320 0.000 0.000 0.233 219 A C -2.119 175.332 177.584 -0.221 0.000 1.049 219 A CA -0.545 51.359 52.037 -0.221 0.000 0.754 219 A CB -0.723 18.058 19.000 -0.366 0.000 0.977 219 A HN 0.507 nan 8.150 nan 0.000 0.509 220 P HA 0.199 nan 4.420 nan 0.000 0.274 220 P C -2.269 174.908 177.300 -0.206 0.000 1.237 220 P CA -1.482 61.504 63.100 -0.191 0.000 0.793 220 P CB 0.149 31.738 31.700 -0.185 0.000 0.977 221 P HA -0.176 nan 4.420 nan 0.000 0.217 221 P C 0.959 178.200 177.300 -0.097 0.000 1.148 221 P CA 1.652 64.694 63.100 -0.097 0.000 0.828 221 P CB -0.096 31.572 31.700 -0.054 0.000 0.783 222 E N -0.443 119.695 120.200 -0.103 0.000 2.358 222 E HA 0.109 4.460 4.350 0.000 0.000 0.195 222 E C 0.960 177.496 176.600 -0.106 0.000 1.010 222 E CA 0.162 56.527 56.400 -0.057 0.000 0.856 222 E CB -0.560 29.150 29.700 0.017 0.000 0.795 222 E HN 0.184 nan 8.360 nan 0.000 0.504 223 A N 2.782 125.412 122.820 -0.316 0.000 2.498 223 A HA 0.205 4.525 4.320 0.000 0.000 0.239 223 A C -2.086 175.440 177.584 -0.097 0.000 1.068 223 A CA -1.199 50.597 52.037 -0.401 0.000 0.766 223 A CB -0.079 18.565 19.000 -0.593 0.000 1.003 223 A HN -0.053 nan 8.150 nan 0.000 0.497 224 P HA 0.095 nan 4.420 nan 0.000 0.274 224 P C 0.737 178.087 177.300 0.083 0.000 1.256 224 P CA -0.273 62.855 63.100 0.046 0.000 0.795 224 P CB 0.971 32.706 31.700 0.059 0.000 1.038 225 V N -0.163 119.800 119.914 0.081 0.000 3.471 225 V HA 0.010 4.130 4.120 0.000 0.000 0.258 225 V C 0.345 176.539 176.094 0.167 0.000 1.192 225 V CA 0.845 63.204 62.300 0.098 0.000 1.116 225 V CB -0.830 30.956 31.823 -0.061 0.000 0.792 225 V HN 0.534 nan 8.190 nan 0.000 0.459 226 T N 1.570 116.207 114.554 0.139 0.000 2.866 226 T HA 0.412 4.762 4.350 0.000 0.000 0.293 226 T C 1.167 175.879 174.700 0.020 0.000 1.005 226 T CA 0.836 63.000 62.100 0.107 0.000 1.162 226 T CB 0.461 69.362 68.868 0.055 0.000 0.968 226 T HN 0.905 nan 8.240 nan 0.000 0.530 227 G N 2.438 111.229 108.800 -0.015 0.000 2.307 227 G HA2 -0.214 3.747 3.960 0.000 0.000 0.210 227 G HA3 -0.214 3.747 3.960 0.000 0.000 0.210 227 G C -0.079 174.624 174.900 -0.328 0.000 1.005 227 G CA -0.719 44.265 45.100 -0.194 0.000 0.634 227 G HN 0.707 nan 8.290 nan 0.000 0.496 228 Y N 1.994 122.261 120.300 -0.056 0.000 2.802 228 Y HA 0.577 5.127 4.550 0.000 0.000 0.330 228 Y C 2.117 178.063 175.900 0.076 0.000 1.193 228 Y CA -0.431 57.642 58.100 -0.044 0.000 1.427 228 Y CB 0.439 38.878 38.460 -0.035 0.000 1.357 228 Y HN 0.157 nan 8.280 nan 0.000 0.501 229 M N 0.486 120.178 119.600 0.153 0.000 2.153 229 M HA -0.277 4.203 4.480 0.000 0.000 0.253 229 M C 0.230 176.414 176.300 -0.194 0.000 1.081 229 M CA 2.222 57.476 55.300 -0.078 0.000 1.076 229 M CB -0.237 32.159 32.600 -0.340 0.000 1.350 229 M HN 0.561 nan 8.290 nan 0.000 0.401 230 F N -0.014 120.217 119.950 0.469 0.000 2.791 230 F HA 0.480 5.007 4.527 0.000 0.000 0.308 230 F C 1.078 177.119 175.800 0.402 0.000 1.138 230 F CA 0.036 58.268 58.000 0.388 0.000 1.294 230 F CB -0.157 38.998 39.000 0.260 0.000 0.975 230 F HN 0.249 nan 8.300 nan 0.000 0.512 231 G N 0.939 109.954 108.800 0.359 0.000 2.796 231 G HA2 -0.238 3.723 3.960 0.000 0.000 0.571 231 G HA3 -0.238 3.723 3.960 0.000 0.000 0.571 231 G C -0.446 174.575 174.900 0.203 0.000 1.370 231 G CA -1.180 44.007 45.100 0.146 0.000 0.856 231 G HN 0.217 nan 8.290 nan 0.000 0.538 232 K N 1.178 121.531 120.400 -0.078 0.000 2.307 232 K HA 0.464 4.784 4.320 0.000 0.000 0.285 232 K C 0.887 177.503 176.600 0.027 0.000 1.073 232 K CA 0.714 56.814 56.287 -0.311 0.000 0.996 232 K CB 0.326 32.619 32.500 -0.344 0.000 0.994 232 K HN 1.040 nan 8.250 nan 0.000 0.452 233 G N 2.195 111.015 108.800 0.034 0.000 2.911 233 G HA2 0.576 4.536 3.960 0.000 0.000 0.299 233 G HA3 0.576 4.536 3.960 0.000 0.000 0.299 233 G C -1.334 173.581 174.900 0.024 0.000 1.283 233 G CA -0.859 44.131 45.100 -0.183 0.000 0.805 233 G HN 0.345 nan 8.290 nan 0.000 0.548 234 I N 0.396 120.904 120.570 -0.103 0.000 2.378 234 I HA 0.428 4.598 4.170 0.000 0.000 0.291 234 I C -1.295 174.782 176.117 -0.067 0.000 0.992 234 I CA -0.579 60.711 61.300 -0.017 0.000 1.154 234 I CB 1.693 39.647 38.000 -0.077 0.000 1.315 234 I HN 0.259 nan 8.210 nan 0.000 0.448 235 Y N 5.657 125.800 120.300 -0.261 0.000 2.361 235 Y HA 0.693 5.243 4.550 0.000 0.000 0.332 235 Y C -0.426 175.243 175.900 -0.385 0.000 1.101 235 Y CA -0.919 57.082 58.100 -0.166 0.000 1.137 235 Y CB 1.120 39.534 38.460 -0.076 0.000 1.207 235 Y HN 0.314 nan 8.280 nan 0.000 0.463 236 F N 0.243 120.387 119.950 0.323 0.000 2.650 236 F HA 0.860 5.387 4.527 0.000 0.000 0.320 236 F C -0.239 175.787 175.800 0.377 0.000 1.091 236 F CA -1.224 56.969 58.000 0.322 0.000 0.962 236 F CB 1.651 40.788 39.000 0.229 0.000 1.363 236 F HN 0.474 nan 8.300 nan 0.000 0.482 237 A N 0.038 123.206 122.820 0.579 0.000 2.527 237 A HA 0.608 4.928 4.320 0.000 0.000 0.293 237 A C -1.004 176.905 177.584 0.542 0.000 1.117 237 A CA -0.531 51.813 52.037 0.512 0.000 0.723 237 A CB 1.191 20.381 19.000 0.318 0.000 1.313 237 A HN 0.767 nan 8.150 nan 0.000 0.411 238 D N -0.373 120.341 120.400 0.524 0.000 2.395 238 D HA 0.198 4.838 4.640 0.000 0.000 0.213 238 D C -0.134 176.486 176.300 0.532 0.000 1.110 238 D CA 0.294 54.609 54.000 0.525 0.000 0.835 238 D CB 0.063 41.128 40.800 0.441 0.000 0.965 238 D HN 0.349 nan 8.370 nan 0.000 0.505 239 M N 0.810 120.604 119.600 0.322 0.000 2.151 239 M HA 0.181 4.661 4.480 0.000 0.000 0.290 239 M C 0.531 176.633 176.300 -0.330 0.000 0.965 239 M CA -0.787 54.541 55.300 0.047 0.000 0.930 239 M CB 2.955 35.510 32.600 -0.075 0.000 1.560 239 M HN -0.268 nan 8.290 nan 0.000 0.438 240 V N 2.266 121.744 119.914 -0.726 0.000 2.660 240 V HA -0.242 3.879 4.120 0.000 0.000 0.257 240 V C 2.016 177.732 176.094 -0.630 0.000 1.088 240 V CA 2.433 63.968 62.300 -1.274 0.000 1.106 240 V CB 0.081 31.032 31.823 -1.452 0.000 0.686 240 V HN 0.991 nan 8.190 nan 0.000 0.481 241 S N -0.594 114.832 115.700 -0.456 0.000 2.348 241 S HA -0.236 4.235 4.470 0.000 0.000 0.221 241 S C 1.917 176.256 174.600 -0.435 0.000 1.033 241 S CA 2.087 60.067 58.200 -0.367 0.000 1.010 241 S CB -0.258 62.665 63.200 -0.462 0.000 0.891 241 S HN 0.682 nan 8.310 nan 0.000 0.442 242 K N 1.171 121.153 120.400 -0.697 0.000 2.026 242 K HA -0.007 4.313 4.320 0.000 0.000 0.208 242 K C 2.240 178.777 176.600 -0.105 0.000 1.048 242 K CA 1.785 57.838 56.287 -0.389 0.000 0.929 242 K CB -0.443 31.894 32.500 -0.272 0.000 0.713 242 K HN 0.169 nan 8.250 nan 0.000 0.439 243 S N 0.285 115.950 115.700 -0.058 0.000 2.355 243 S HA -0.095 4.375 4.470 0.000 0.000 0.222 243 S C 2.032 176.629 174.600 -0.005 0.000 1.031 243 S CA 1.033 59.292 58.200 0.098 0.000 0.993 243 S CB -0.532 62.731 63.200 0.105 0.000 0.859 243 S HN 0.530 nan 8.310 nan 0.000 0.453 244 A N 2.566 125.305 122.820 -0.136 0.000 2.054 244 A HA -0.208 4.112 4.320 0.000 0.000 0.223 244 A C 1.693 179.239 177.584 -0.063 0.000 1.169 244 A CA 1.623 53.624 52.037 -0.060 0.000 0.655 244 A CB -0.675 18.262 19.000 -0.104 0.000 0.812 244 A HN 0.463 nan 8.150 nan 0.000 0.462 245 N N -1.595 116.974 118.700 -0.217 0.000 2.550 245 N HA -0.048 4.692 4.740 0.000 0.000 0.186 245 N C 0.266 175.327 175.510 -0.748 0.000 1.110 245 N CA 0.824 53.638 53.050 -0.394 0.000 0.912 245 N CB -0.223 38.016 38.487 -0.413 0.000 0.968 245 N HN 0.689 nan 8.380 nan 0.000 0.448 246 Y N -1.171 118.940 120.300 -0.315 0.000 2.458 246 Y HA 0.197 4.748 4.550 0.000 0.000 0.256 246 Y C 1.812 177.449 175.900 -0.438 0.000 1.159 246 Y CA -0.580 57.235 58.100 -0.475 0.000 1.261 246 Y CB -0.211 38.129 38.460 -0.200 0.000 1.119 246 Y HN 0.035 nan 8.280 nan 0.000 0.524 247 C N -0.710 118.444 119.300 -0.244 0.000 2.514 247 C HA -0.030 4.431 4.460 0.000 0.000 0.271 247 C C 0.383 175.275 174.990 -0.163 0.000 1.399 247 C CA 0.234 59.184 59.018 -0.112 0.000 1.765 247 C CB -1.362 26.318 27.740 -0.099 0.000 1.893 247 C HN 0.562 nan 8.230 nan 0.000 0.531 248 H N 1.917 120.925 119.070 -0.104 0.000 2.499 248 H HA -0.139 4.418 4.556 0.000 0.000 0.321 248 H C 0.617 175.824 175.328 -0.202 0.000 1.026 248 H CA 1.410 57.388 56.048 -0.118 0.000 1.077 248 H CB -1.672 28.067 29.762 -0.038 0.000 1.612 248 H HN 0.609 nan 8.280 nan 0.000 0.374 249 T N -1.705 112.673 114.554 -0.293 0.000 2.922 249 T HA 0.773 5.123 4.350 0.000 0.000 0.281 249 T C 0.691 175.286 174.700 -0.175 0.000 1.005 249 T CA -0.241 61.653 62.100 -0.344 0.000 0.982 249 T CB 3.117 71.472 68.868 -0.854 0.000 1.158 249 T HN 0.545 nan 8.240 nan 0.000 0.566 250 S N -0.893 114.695 115.700 -0.188 0.000 2.636 250 S HA 0.300 4.770 4.470 0.000 0.000 0.268 250 S C 0.521 174.837 174.600 -0.473 0.000 1.159 250 S CA -0.756 57.157 58.200 -0.479 0.000 0.815 250 S CB 1.406 64.417 63.200 -0.315 0.000 1.130 250 S HN 0.743 nan 8.310 nan 0.000 0.471 251 Q N 0.235 119.633 119.800 -0.669 0.000 2.364 251 Q HA 0.135 4.475 4.340 0.000 0.000 0.207 251 Q C 1.755 177.678 176.000 -0.129 0.000 0.970 251 Q CA 2.009 57.636 55.803 -0.293 0.000 0.888 251 Q CB -0.879 27.707 28.738 -0.254 0.000 0.951 251 Q HN 0.888 nan 8.270 nan 0.000 0.469 252 G N -0.473 108.235 108.800 -0.154 0.000 2.395 252 G HA2 -0.134 3.827 3.960 0.000 0.000 0.214 252 G HA3 -0.134 3.827 3.960 0.000 0.000 0.214 252 G C 0.260 175.122 174.900 -0.065 0.000 1.177 252 G CA 0.510 45.554 45.100 -0.094 0.000 0.794 252 G HN 0.266 nan 8.290 nan 0.000 0.532 253 D N -0.265 120.088 120.400 -0.078 0.000 2.378 253 D HA 0.255 4.895 4.640 0.000 0.000 0.265 253 D C -1.900 174.373 176.300 -0.045 0.000 1.229 253 D CA -1.425 52.543 54.000 -0.052 0.000 0.914 253 D CB 2.060 42.821 40.800 -0.065 0.000 1.140 253 D HN 0.070 nan 8.370 nan 0.000 0.516 254 P HA 0.053 nan 4.420 nan 0.000 0.241 254 P C 0.732 178.105 177.300 0.122 0.000 1.191 254 P CA -0.007 63.192 63.100 0.165 0.000 0.771 254 P CB 0.247 32.101 31.700 0.257 0.000 0.929 255 I N -1.378 119.222 120.570 0.050 0.000 2.359 255 I HA 0.785 4.955 4.170 0.000 0.000 0.294 255 I C -0.305 175.806 176.117 -0.010 0.000 0.987 255 I CA -0.707 60.638 61.300 0.075 0.000 1.225 255 I CB 1.784 39.818 38.000 0.057 0.000 1.366 255 I HN -0.154 nan 8.210 nan 0.000 0.466 256 G N 6.432 115.264 108.800 0.053 0.000 2.733 256 G HA2 0.700 4.660 3.960 0.000 0.000 0.288 256 G HA3 0.700 4.660 3.960 0.000 0.000 0.288 256 G C -1.619 173.263 174.900 -0.030 0.000 1.373 256 G CA -1.028 44.055 45.100 -0.027 0.000 0.895 256 G HN 0.709 nan 8.290 nan 0.000 0.479 257 L N 0.087 121.200 121.223 -0.184 0.000 2.342 257 L HA 0.758 5.099 4.340 0.000 0.000 0.271 257 L C -0.605 176.207 176.870 -0.096 0.000 1.008 257 L CA -0.878 53.762 54.840 -0.334 0.000 0.818 257 L CB 2.227 43.668 42.059 -1.030 0.000 1.296 257 L HN 0.494 nan 8.230 nan 0.000 0.427 258 I N 1.718 122.358 120.570 0.117 0.000 2.827 258 I HA 0.464 4.635 4.170 0.000 0.000 0.298 258 I C -1.429 174.974 176.117 0.476 0.000 1.235 258 I CA -0.439 61.079 61.300 0.365 0.000 1.021 258 I CB 2.228 40.377 38.000 0.249 0.000 1.259 258 I HN 0.472 nan 8.210 nan 0.000 0.427 259 L N 6.333 127.889 121.223 0.555 0.000 2.332 259 L HA 0.586 4.926 4.340 0.000 0.000 0.269 259 L C -1.054 176.061 176.870 0.408 0.000 1.016 259 L CA -0.854 54.262 54.840 0.460 0.000 0.809 259 L CB 1.692 43.982 42.059 0.384 0.000 1.280 259 L HN 0.443 nan 8.230 nan 0.000 0.447 260 L N 0.914 122.278 121.223 0.236 0.000 2.372 260 L HA 0.641 4.981 4.340 0.000 0.000 0.274 260 L C -0.241 176.654 176.870 0.041 0.000 0.988 260 L CA -0.295 54.566 54.840 0.034 0.000 0.833 260 L CB 1.783 43.822 42.059 -0.032 0.000 1.236 260 L HN 0.687 nan 8.230 nan 0.000 0.410 261 G N 1.761 110.556 108.800 -0.008 0.000 2.495 261 G HA2 0.415 4.375 3.960 0.000 0.000 0.318 261 G HA3 0.415 4.375 3.960 0.000 0.000 0.318 261 G C -1.269 173.456 174.900 -0.292 0.000 1.257 261 G CA -0.372 44.653 45.100 -0.124 0.000 0.962 261 G HN 0.565 nan 8.290 nan 0.000 0.483 262 E N 0.840 120.846 120.200 -0.323 0.000 2.152 262 E HA 0.380 4.730 4.350 0.000 0.000 0.285 262 E C -0.642 175.727 176.600 -0.384 0.000 1.043 262 E CA -0.623 55.587 56.400 -0.316 0.000 0.839 262 E CB 1.470 31.014 29.700 -0.260 0.000 1.069 262 E HN 0.371 nan 8.360 nan 0.000 0.399 263 V N 3.119 122.806 119.914 -0.378 0.000 2.448 263 V HA 0.692 4.812 4.120 0.000 0.000 0.295 263 V C -0.388 175.634 176.094 -0.120 0.000 1.025 263 V CA -0.379 61.723 62.300 -0.330 0.000 0.859 263 V CB 1.204 32.628 31.823 -0.665 0.000 0.988 263 V HN 0.755 nan 8.190 nan 0.000 0.431 264 A N 6.364 129.222 122.820 0.063 0.000 2.671 264 A HA 0.495 4.815 4.320 0.000 0.000 0.306 264 A C 0.842 178.429 177.584 0.004 0.000 1.473 264 A CA -0.320 51.752 52.037 0.059 0.000 1.155 264 A CB -0.253 18.814 19.000 0.111 0.000 1.123 264 A HN 1.079 nan 8.150 nan 0.000 0.545 265 L N 2.536 123.729 121.223 -0.051 0.000 2.201 265 L HA 0.078 4.418 4.340 0.000 0.000 0.212 265 L C 1.926 178.788 176.870 -0.014 0.000 1.105 265 L CA 1.005 55.834 54.840 -0.018 0.000 0.775 265 L CB -0.863 41.187 42.059 -0.016 0.000 0.913 265 L HN 0.969 nan 8.230 nan 0.000 0.440 266 G N 0.233 108.926 108.800 -0.179 0.000 2.575 266 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 266 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 266 G C -0.093 174.662 174.900 -0.241 0.000 1.264 266 G CA -0.248 44.659 45.100 -0.321 0.000 0.935 266 G HN 0.283 nan 8.290 nan 0.000 0.568 267 N N 1.209 119.942 118.700 0.055 0.000 2.470 267 N HA 0.379 5.119 4.740 0.000 0.000 0.268 267 N C 0.433 176.004 175.510 0.103 0.000 1.136 267 N CA 0.335 53.462 53.050 0.129 0.000 0.961 267 N CB 0.522 39.122 38.487 0.188 0.000 1.067 267 N HN 0.465 nan 8.380 nan 0.000 0.468 268 M N 2.562 122.226 119.600 0.107 0.000 2.157 268 M HA 0.142 4.622 4.480 0.000 0.000 0.354 268 M C -0.415 175.975 176.300 0.151 0.000 1.170 268 M CA -0.759 54.611 55.300 0.117 0.000 1.060 268 M CB 0.828 33.491 32.600 0.104 0.000 1.615 268 M HN 0.332 nan 8.290 nan 0.000 0.460 269 Y N 4.053 124.348 120.300 -0.008 0.000 2.539 269 Y HA 0.201 4.752 4.550 0.000 0.000 0.352 269 Y C -0.328 175.541 175.900 -0.053 0.000 1.004 269 Y CA -0.745 57.343 58.100 -0.021 0.000 1.278 269 Y CB 0.138 38.588 38.460 -0.017 0.000 1.136 269 Y HN 0.606 nan 8.280 nan 0.000 0.528 270 E N 6.950 127.079 120.200 -0.119 0.000 2.259 270 E HA 0.471 4.821 4.350 0.000 0.000 0.281 270 E C -0.969 175.415 176.600 -0.360 0.000 1.027 270 E CA -0.358 55.907 56.400 -0.226 0.000 0.838 270 E CB 1.385 31.021 29.700 -0.106 0.000 1.066 270 E HN 0.597 nan 8.360 nan 0.000 0.401 271 L N 2.202 123.227 121.223 -0.331 0.000 2.376 271 L HA 0.383 4.723 4.340 0.000 0.000 0.258 271 L C 0.485 177.266 176.870 -0.147 0.000 1.013 271 L CA -0.770 53.928 54.840 -0.238 0.000 0.822 271 L CB 1.760 43.733 42.059 -0.144 0.000 1.388 271 L HN 0.392 nan 8.230 nan 0.000 0.413 272 K N -0.855 119.419 120.400 -0.210 0.000 2.391 272 K HA 0.270 4.590 4.320 0.000 0.000 0.197 272 K C -0.395 175.928 176.600 -0.462 0.000 1.087 272 K CA 0.125 56.181 56.287 -0.385 0.000 1.012 272 K CB 0.568 32.706 32.500 -0.603 0.000 0.925 272 K HN 0.421 nan 8.250 nan 0.000 0.547 273 H N -1.145 118.008 119.070 0.139 0.000 2.946 273 H HA 0.431 4.987 4.556 0.000 0.000 0.365 273 H C -0.662 174.678 175.328 0.021 0.000 1.197 273 H CA -1.386 54.707 56.048 0.075 0.000 1.131 273 H CB 1.142 30.917 29.762 0.023 0.000 1.849 273 H HN 0.013 nan 8.280 nan 0.000 0.555 274 A N 0.983 123.774 122.820 -0.048 0.000 2.555 274 A HA 0.309 4.629 4.320 0.000 0.000 0.233 274 A C 0.352 177.864 177.584 -0.121 0.000 1.060 274 A CA 0.756 52.581 52.037 -0.352 0.000 0.759 274 A CB 0.038 18.895 19.000 -0.238 0.000 0.995 274 A HN 0.532 nan 8.150 nan 0.000 0.506 275 S N 0.664 116.316 115.700 -0.079 0.000 2.584 275 S HA 0.318 4.788 4.470 0.000 0.000 0.280 275 S C -1.040 173.746 174.600 0.310 0.000 1.162 275 S CA -0.598 57.682 58.200 0.134 0.000 0.951 275 S CB 0.417 63.768 63.200 0.251 0.000 1.108 275 S HN 0.771 nan 8.310 nan 0.000 0.464 276 H N 5.018 124.153 119.070 0.108 0.000 3.067 276 H HA 0.298 4.854 4.556 0.000 0.000 0.265 276 H C 0.700 176.096 175.328 0.114 0.000 1.234 276 H CA -0.353 55.769 56.048 0.123 0.000 1.452 276 H CB 0.302 30.113 29.762 0.083 0.000 1.527 276 H HN 0.458 nan 8.280 nan 0.000 0.486 277 I N 0.779 121.496 120.570 0.246 0.000 4.809 277 I HA -0.151 4.019 4.170 0.000 0.000 0.209 277 I C 1.794 177.835 176.117 -0.127 0.000 0.969 277 I CA 0.385 61.727 61.300 0.070 0.000 1.498 277 I CB -0.305 37.741 38.000 0.076 0.000 1.359 277 I HN 0.567 nan 8.210 nan 0.000 0.433 278 S N -0.827 114.560 115.700 -0.522 0.000 1.466 278 S HA -0.188 4.282 4.470 0.000 0.000 0.244 278 S C 0.197 174.527 174.600 -0.449 0.000 0.723 278 S CA 1.595 59.427 58.200 -0.613 0.000 1.234 278 S CB -1.118 61.975 63.200 -0.179 0.000 1.451 278 S HN 0.475 nan 8.310 nan 0.000 0.507 279 K N 2.548 122.797 120.400 -0.251 0.000 2.296 279 K HA 0.686 5.006 4.320 0.000 0.000 0.257 279 K C -0.287 176.209 176.600 -0.172 0.000 1.088 279 K CA -0.085 56.104 56.287 -0.163 0.000 0.980 279 K CB 0.444 32.889 32.500 -0.091 0.000 1.430 279 K HN 0.382 nan 8.250 nan 0.000 0.441 280 L N 2.817 123.920 121.223 -0.200 0.000 2.472 280 L HA 0.337 4.677 4.340 0.000 0.000 0.260 280 L C -1.690 175.031 176.870 -0.248 0.000 1.209 280 L CA -2.058 52.652 54.840 -0.216 0.000 0.817 280 L CB 0.059 42.015 42.059 -0.172 0.000 1.106 280 L HN 0.365 nan 8.230 nan 0.000 0.479 281 P HA 0.118 nan 4.420 nan 0.000 0.274 281 P C -1.009 176.143 177.300 -0.247 0.000 1.231 281 P CA -0.552 62.347 63.100 -0.335 0.000 0.790 281 P CB 0.428 31.821 31.700 -0.512 0.000 0.951 282 K N 1.385 121.683 120.400 -0.171 0.000 2.484 282 K HA 0.303 4.624 4.320 0.000 0.000 0.280 282 K C 1.472 177.986 176.600 -0.144 0.000 1.013 282 K CA 1.371 57.578 56.287 -0.133 0.000 1.029 282 K CB -0.980 31.474 32.500 -0.078 0.000 0.902 282 K HN 0.765 nan 8.250 nan 0.000 0.481 283 G N 1.780 110.477 108.800 -0.173 0.000 2.195 283 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 283 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 283 G C -0.190 174.562 174.900 -0.246 0.000 0.984 283 G CA -0.049 44.976 45.100 -0.125 0.000 0.633 283 G HN 0.400 nan 8.290 nan 0.000 0.525 284 K N 0.430 120.598 120.400 -0.387 0.000 2.164 284 K HA 0.724 5.045 4.320 0.000 0.000 0.258 284 K C 0.235 176.506 176.600 -0.549 0.000 0.951 284 K CA -0.820 55.286 56.287 -0.302 0.000 0.844 284 K CB 1.074 33.466 32.500 -0.180 0.000 1.099 284 K HN 0.365 nan 8.250 nan 0.000 0.435 285 H N -1.073 118.046 119.070 0.081 0.000 3.078 285 H HA 0.201 4.757 4.556 0.000 0.000 0.263 285 H C -0.218 175.198 175.328 0.147 0.000 1.177 285 H CA -0.126 55.988 56.048 0.111 0.000 1.128 285 H CB 0.886 30.707 29.762 0.098 0.000 1.623 285 H HN 0.643 nan 8.280 nan 0.000 0.592 286 S N -0.607 115.215 115.700 0.204 0.000 2.611 286 S HA 0.411 4.882 4.470 0.000 0.000 0.270 286 S C -1.257 173.461 174.600 0.197 0.000 1.131 286 S CA -0.788 57.542 58.200 0.218 0.000 0.826 286 S CB 2.069 65.365 63.200 0.159 0.000 1.095 286 S HN -0.103 nan 8.310 nan 0.000 0.461 287 V N 1.464 121.471 119.914 0.155 0.000 2.581 287 V HA 0.703 4.823 4.120 0.000 0.000 0.303 287 V C -0.309 175.674 176.094 -0.185 0.000 1.041 287 V CA -0.602 61.699 62.300 0.002 0.000 0.907 287 V CB 1.810 33.612 31.823 -0.035 0.000 0.994 287 V HN 0.968 nan 8.190 nan 0.000 0.442 288 K N 3.087 123.315 120.400 -0.286 0.000 2.450 288 K HA 0.611 4.931 4.320 0.000 0.000 0.257 288 K C -0.032 176.262 176.600 -0.509 0.000 0.953 288 K CA -0.450 55.584 56.287 -0.421 0.000 0.844 288 K CB 1.376 33.707 32.500 -0.282 0.000 1.103 288 K HN 0.865 nan 8.250 nan 0.000 0.429 289 G N 5.099 113.546 108.800 -0.589 0.000 2.338 289 G HA2 0.280 4.240 3.960 0.000 0.000 0.295 289 G HA3 0.280 4.240 3.960 0.000 0.000 0.295 289 G C -0.174 174.616 174.900 -0.183 0.000 1.132 289 G CA -0.647 44.227 45.100 -0.377 0.000 0.922 289 G HN 0.578 nan 8.290 nan 0.000 0.427 290 L N 3.056 124.204 121.223 -0.126 0.000 2.369 290 L HA 0.382 4.722 4.340 0.000 0.000 0.279 290 L C 1.247 178.107 176.870 -0.016 0.000 1.108 290 L CA -0.399 54.393 54.840 -0.080 0.000 0.852 290 L CB 0.618 42.628 42.059 -0.082 0.000 1.169 290 L HN 0.547 nan 8.230 nan 0.000 0.452 291 G N 2.201 111.009 108.800 0.015 0.000 2.511 291 G HA2 0.318 4.278 3.960 0.000 0.000 0.316 291 G HA3 0.318 4.278 3.960 0.000 0.000 0.316 291 G C 0.401 175.311 174.900 0.016 0.000 1.210 291 G CA -0.560 44.564 45.100 0.041 0.000 0.969 291 G HN 0.651 nan 8.290 nan 0.000 0.492 292 K N -1.184 119.210 120.400 -0.010 0.000 2.217 292 K HA 0.052 4.372 4.320 0.000 0.000 0.202 292 K C 0.518 177.111 176.600 -0.012 0.000 1.051 292 K CA 0.913 57.189 56.287 -0.019 0.000 0.952 292 K CB 0.152 32.627 32.500 -0.043 0.000 0.736 292 K HN 0.383 nan 8.250 nan 0.000 0.453 293 T N 0.142 114.685 114.554 -0.017 0.000 2.797 293 T HA 0.240 4.590 4.350 0.000 0.000 0.279 293 T C -0.602 174.170 174.700 0.120 0.000 0.991 293 T CA -0.533 61.584 62.100 0.028 0.000 0.979 293 T CB 1.988 70.836 68.868 -0.032 0.000 0.943 293 T HN -0.102 nan 8.240 nan 0.000 0.444 294 T N 3.556 118.179 114.554 0.115 0.000 2.906 294 T HA 0.613 4.963 4.350 0.000 0.000 0.295 294 T C -2.853 171.932 174.700 0.142 0.000 1.061 294 T CA -2.347 59.840 62.100 0.144 0.000 1.000 294 T CB 1.435 70.369 68.868 0.110 0.000 1.103 294 T HN 0.169 nan 8.240 nan 0.000 0.486 295 P HA 0.227 nan 4.420 nan 0.000 0.275 295 P C -0.774 176.586 177.300 0.100 0.000 1.227 295 P CA -0.418 62.768 63.100 0.145 0.000 0.781 295 P CB 0.357 32.166 31.700 0.180 0.000 0.906 296 D N 4.208 124.654 120.400 0.078 0.000 2.554 296 D HA -0.055 4.585 4.640 0.000 0.000 0.251 296 D C -1.250 175.078 176.300 0.046 0.000 1.213 296 D CA -1.051 52.982 54.000 0.055 0.000 0.900 296 D CB 0.272 41.098 40.800 0.044 0.000 1.135 296 D HN 0.167 nan 8.370 nan 0.000 0.522 297 P HA -0.201 nan 4.420 nan 0.000 0.216 297 P C 1.437 178.750 177.300 0.022 0.000 1.153 297 P CA 1.467 64.589 63.100 0.036 0.000 0.858 297 P CB 0.019 31.741 31.700 0.037 0.000 0.789 298 S N -0.538 115.174 115.700 0.020 0.000 2.419 298 S HA -0.098 4.372 4.470 0.000 0.000 0.233 298 S C 1.901 176.505 174.600 0.007 0.000 1.016 298 S CA 1.179 59.387 58.200 0.013 0.000 0.974 298 S CB -1.259 61.949 63.200 0.014 0.000 0.786 298 S HN 0.153 nan 8.310 nan 0.000 0.492 299 A N 1.196 124.020 122.820 0.008 0.000 2.275 299 A HA 0.299 4.619 4.320 0.000 0.000 0.212 299 A C 0.609 178.182 177.584 -0.019 0.000 1.201 299 A CA -0.543 51.493 52.037 -0.001 0.000 0.843 299 A CB -0.568 18.437 19.000 0.009 0.000 0.873 299 A HN 0.633 nan 8.150 nan 0.000 0.492 300 N N 0.080 118.767 118.700 -0.020 0.000 2.458 300 N HA 0.233 4.973 4.740 0.000 0.000 0.258 300 N C -0.918 174.559 175.510 -0.055 0.000 1.219 300 N CA 0.159 53.181 53.050 -0.047 0.000 0.902 300 N CB 0.509 38.976 38.487 -0.033 0.000 1.076 300 N HN 0.164 nan 8.380 nan 0.000 0.455 301 I N 0.679 121.197 120.570 -0.087 0.000 3.023 301 I HA 0.327 4.498 4.170 0.000 0.000 0.312 301 I C 0.184 176.253 176.117 -0.079 0.000 1.056 301 I CA -0.350 60.905 61.300 -0.075 0.000 1.033 301 I CB 2.006 39.958 38.000 -0.080 0.000 1.233 301 I HN 0.425 nan 8.210 nan 0.000 0.462 302 S N 2.517 118.183 115.700 -0.058 0.000 2.806 302 S HA 0.904 5.374 4.470 0.000 0.000 0.315 302 S C -1.621 172.954 174.600 -0.041 0.000 1.127 302 S CA -0.623 57.547 58.200 -0.050 0.000 0.918 302 S CB 2.121 65.302 63.200 -0.032 0.000 1.240 302 S HN 0.475 nan 8.310 nan 0.000 0.552 303 L N 1.750 122.955 121.223 -0.030 0.000 3.657 303 L HA 0.327 4.667 4.340 0.000 0.000 0.264 303 L C -0.715 176.150 176.870 -0.008 0.000 0.988 303 L CA 0.189 55.019 54.840 -0.016 0.000 1.245 303 L CB 0.461 42.512 42.059 -0.014 0.000 1.965 303 L HN 0.733 nan 8.230 nan 0.000 0.626 304 D N 3.788 124.187 120.400 -0.002 0.000 2.997 304 D HA -0.141 4.499 4.640 0.000 0.000 0.226 304 D C 1.263 177.566 176.300 0.004 0.000 1.189 304 D CA 3.084 57.086 54.000 0.004 0.000 0.834 304 D CB -0.679 40.127 40.800 0.011 0.000 1.105 304 D HN 1.727 nan 8.370 nan 0.000 0.415 305 G N -2.787 106.012 108.800 -0.002 0.000 2.201 305 G HA2 -0.231 3.729 3.960 0.000 0.000 0.212 305 G HA3 -0.231 3.729 3.960 0.000 0.000 0.212 305 G C 0.214 175.110 174.900 -0.007 0.000 0.994 305 G CA -0.034 45.066 45.100 -0.000 0.000 0.644 305 G HN 0.773 nan 8.290 nan 0.000 0.508 306 V N 2.175 122.079 119.914 -0.016 0.000 2.353 306 V HA 0.454 4.574 4.120 0.000 0.000 0.264 306 V C 0.386 176.442 176.094 -0.064 0.000 1.049 306 V CA -0.232 62.045 62.300 -0.038 0.000 0.896 306 V CB 1.147 32.948 31.823 -0.037 0.000 1.025 306 V HN 0.432 nan 8.190 nan 0.000 0.475 307 D N 4.912 125.266 120.400 -0.077 0.000 2.390 307 D HA 0.228 4.869 4.640 0.000 0.000 0.249 307 D C -0.321 175.887 176.300 -0.153 0.000 1.144 307 D CA 0.018 53.961 54.000 -0.095 0.000 0.880 307 D CB 1.361 42.116 40.800 -0.074 0.000 1.182 307 D HN 0.304 nan 8.370 nan 0.000 0.451 308 V N 6.701 126.500 119.914 -0.192 0.000 2.293 308 V HA 0.326 4.447 4.120 0.000 0.000 0.275 308 V C -1.839 174.035 176.094 -0.367 0.000 1.021 308 V CA -1.423 60.668 62.300 -0.348 0.000 0.815 308 V CB 1.310 32.907 31.823 -0.377 0.000 1.025 308 V HN 0.610 nan 8.190 nan 0.000 0.448 309 P HA 0.118 nan 4.420 nan 0.000 0.226 309 P C 0.388 177.586 177.300 -0.171 0.000 1.783 309 P CA -0.253 62.751 63.100 -0.159 0.000 0.980 309 P CB 0.163 31.863 31.700 0.001 0.000 1.967 310 L N -1.992 119.053 121.223 -0.297 0.000 2.627 310 L HA 0.384 4.724 4.340 0.000 0.000 0.232 310 L C 1.052 177.956 176.870 0.055 0.000 1.150 310 L CA -0.424 54.345 54.840 -0.119 0.000 0.917 310 L CB -1.414 40.529 42.059 -0.193 0.000 1.104 310 L HN -0.064 nan 8.230 nan 0.000 0.445 311 G N -0.033 108.794 108.800 0.045 0.000 2.414 311 G HA2 0.166 4.126 3.960 0.000 0.000 0.236 311 G HA3 0.166 4.126 3.960 0.000 0.000 0.236 311 G C 1.065 176.023 174.900 0.097 0.000 1.293 311 G CA 0.485 45.622 45.100 0.061 0.000 0.869 311 G HN 0.428 nan 8.290 nan 0.000 0.556 312 T N 0.664 115.263 114.554 0.075 0.000 2.531 312 T HA 0.060 4.410 4.350 0.000 0.000 0.261 312 T C 1.296 176.045 174.700 0.083 0.000 1.141 312 T CA 2.284 64.427 62.100 0.073 0.000 1.176 312 T CB -0.791 68.105 68.868 0.047 0.000 0.863 312 T HN 2.379 nan 8.240 nan 0.000 0.424 313 G N 0.920 109.766 108.800 0.076 0.000 2.362 313 G HA2 0.374 4.334 3.960 0.000 0.000 0.189 313 G HA3 0.374 4.334 3.960 0.000 0.000 0.189 313 G C -0.724 174.211 174.900 0.058 0.000 1.374 313 G CA -0.385 44.765 45.100 0.082 0.000 1.140 313 G HN 1.154 nan 8.290 nan 0.000 0.611 314 I N -1.087 119.520 120.570 0.061 0.000 3.322 314 I HA 0.929 5.099 4.170 0.000 0.000 0.313 314 I C 0.412 176.552 176.117 0.039 0.000 1.129 314 I CA -1.345 59.980 61.300 0.042 0.000 0.963 314 I CB 1.901 39.924 38.000 0.038 0.000 1.273 314 I HN 0.465 nan 8.210 nan 0.000 0.473 315 S N 1.318 117.034 115.700 0.026 0.000 2.576 315 S HA 0.425 4.896 4.470 0.000 0.000 0.276 315 S C 0.074 174.689 174.600 0.025 0.000 1.339 315 S CA -0.030 58.181 58.200 0.019 0.000 1.039 315 S CB 0.367 63.574 63.200 0.011 0.000 0.902 315 S HN 0.897 nan 8.310 nan 0.000 0.516 316 S N 3.261 118.975 115.700 0.023 0.000 2.745 316 S HA 0.609 5.080 4.470 0.000 0.000 0.292 316 S C 1.505 176.116 174.600 0.017 0.000 1.133 316 S CA -0.306 57.909 58.200 0.026 0.000 0.998 316 S CB 0.612 63.829 63.200 0.030 0.000 1.087 316 S HN 0.941 nan 8.310 nan 0.000 0.551 317 G N 0.172 108.982 108.800 0.017 0.000 2.491 317 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 317 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 317 G C 0.588 175.493 174.900 0.009 0.000 1.180 317 G CA 1.237 46.345 45.100 0.013 0.000 0.774 317 G HN 1.434 nan 8.290 nan 0.000 0.562 318 V N -0.381 119.536 119.914 0.005 0.000 2.407 318 V HA 0.537 4.657 4.120 0.000 0.000 0.278 318 V C 0.228 176.323 176.094 0.001 0.000 1.037 318 V CA -0.312 61.989 62.300 0.001 0.000 0.900 318 V CB 1.354 33.171 31.823 -0.011 0.000 0.983 318 V HN 0.414 nan 8.190 nan 0.000 0.459 319 N N 2.042 120.746 118.700 0.006 0.000 2.227 319 N HA 0.013 4.754 4.740 0.000 0.000 0.196 319 N C 0.653 176.174 175.510 0.019 0.000 1.142 319 N CA 0.212 53.267 53.050 0.007 0.000 0.887 319 N CB 0.035 38.526 38.487 0.006 0.000 1.022 319 N HN 0.781 nan 8.380 nan 0.000 0.500 320 D N 0.574 120.989 120.400 0.026 0.000 2.490 320 D HA -0.071 4.569 4.640 0.000 0.000 0.255 320 D C -0.039 176.308 176.300 0.078 0.000 1.248 320 D CA 0.356 54.390 54.000 0.057 0.000 0.887 320 D CB -0.221 40.612 40.800 0.055 0.000 0.978 320 D HN 0.244 nan 8.370 nan 0.000 0.491 321 T N -1.049 113.531 114.554 0.043 0.000 2.950 321 T HA 0.267 4.617 4.350 0.000 0.000 0.288 321 T C 0.840 175.598 174.700 0.097 0.000 1.035 321 T CA -0.700 61.409 62.100 0.015 0.000 1.028 321 T CB 1.799 70.650 68.868 -0.029 0.000 1.109 321 T HN -0.051 nan 8.240 nan 0.000 0.514 322 S N 2.239 118.030 115.700 0.151 0.000 2.597 322 S HA 0.361 4.831 4.470 0.000 0.000 0.224 322 S C 0.179 174.847 174.600 0.112 0.000 0.955 322 S CA -0.490 57.804 58.200 0.156 0.000 0.933 322 S CB -0.474 62.860 63.200 0.223 0.000 0.788 322 S HN 0.542 nan 8.310 nan 0.000 0.488 323 L N 1.663 122.941 121.223 0.092 0.000 2.362 323 L HA 0.451 4.791 4.340 0.000 0.000 0.275 323 L C 0.580 177.473 176.870 0.039 0.000 0.998 323 L CA -0.678 54.222 54.840 0.101 0.000 0.820 323 L CB 1.763 43.906 42.059 0.140 0.000 1.270 323 L HN 0.072 nan 8.230 nan 0.000 0.415 324 L N 3.348 124.573 121.223 0.004 0.000 2.209 324 L HA 0.166 4.506 4.340 0.000 0.000 0.207 324 L C -0.270 176.410 176.870 -0.316 0.000 1.094 324 L CA 1.590 56.317 54.840 -0.188 0.000 0.790 324 L CB -0.194 41.704 42.059 -0.269 0.000 0.932 324 L HN 0.397 nan 8.230 nan 0.000 0.447 325 Y N -1.478 118.891 120.300 0.115 0.000 2.665 325 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 325 Y C 0.410 176.368 175.900 0.096 0.000 1.085 325 Y CA -1.588 56.577 58.100 0.107 0.000 1.096 325 Y CB 0.438 38.974 38.460 0.125 0.000 1.301 325 Y HN -0.198 nan 8.280 nan 0.000 0.493 326 N N 0.974 119.844 118.700 0.282 0.000 2.467 326 N HA 0.281 5.021 4.740 0.000 0.000 0.262 326 N C -1.040 174.525 175.510 0.091 0.000 1.234 326 N CA -0.245 52.852 53.050 0.079 0.000 0.952 326 N CB 0.746 39.248 38.487 0.025 0.000 1.158 326 N HN 0.635 nan 8.380 nan 0.000 0.463 327 E N -0.263 119.856 120.200 -0.134 0.000 2.340 327 E HA 0.409 4.760 4.350 0.000 0.000 0.273 327 E C -1.502 174.899 176.600 -0.332 0.000 0.891 327 E CA -0.512 55.887 56.400 -0.001 0.000 0.757 327 E CB 1.521 31.313 29.700 0.153 0.000 1.231 327 E HN 0.400 nan 8.360 nan 0.000 0.439 328 Y N 1.817 122.160 120.300 0.071 0.000 2.346 328 Y HA 0.486 5.036 4.550 0.000 0.000 0.332 328 Y C -0.771 175.102 175.900 -0.045 0.000 0.985 328 Y CA -0.770 57.341 58.100 0.018 0.000 1.112 328 Y CB 1.105 39.632 38.460 0.112 0.000 1.170 328 Y HN 0.308 nan 8.280 nan 0.000 0.447 329 I N 4.456 124.961 120.570 -0.108 0.000 2.465 329 I HA 0.616 4.786 4.170 0.000 0.000 0.291 329 I C -0.579 175.357 176.117 -0.302 0.000 1.014 329 I CA -0.940 60.124 61.300 -0.393 0.000 1.093 329 I CB 1.864 39.419 38.000 -0.740 0.000 1.267 329 I HN 0.360 nan 8.210 nan 0.000 0.431 330 V N 2.787 122.509 119.914 -0.320 0.000 2.769 330 V HA 0.520 4.641 4.120 0.000 0.000 0.312 330 V C -0.803 175.020 176.094 -0.450 0.000 1.061 330 V CA -0.386 61.791 62.300 -0.206 0.000 0.931 330 V CB 1.703 33.526 31.823 -0.001 0.000 1.010 330 V HN 0.665 nan 8.190 nan 0.000 0.433 331 Y N 0.610 120.930 120.300 0.033 0.000 2.584 331 Y HA 0.518 5.069 4.550 0.001 0.000 0.254 331 Y C 0.478 176.376 175.900 -0.003 0.000 1.177 331 Y CA -0.456 57.654 58.100 0.018 0.000 1.216 331 Y CB 0.618 39.095 38.460 0.029 0.000 1.172 331 Y HN 0.757 nan 8.280 nan 0.000 0.529 332 D N 0.835 121.252 120.400 0.029 0.000 2.620 332 D HA 0.180 4.820 4.640 0.000 0.000 0.252 332 D C 1.055 177.242 176.300 -0.188 0.000 1.207 332 D CA -0.368 53.585 54.000 -0.079 0.000 0.884 332 D CB 1.310 42.024 40.800 -0.142 0.000 1.262 332 D HN 0.304 nan 8.370 nan 0.000 0.552 333 I N 1.403 121.893 120.570 -0.133 0.000 2.315 333 I HA -0.164 4.007 4.170 0.000 0.000 0.251 333 I C 1.707 177.714 176.117 -0.183 0.000 1.125 333 I CA 1.320 62.547 61.300 -0.121 0.000 1.392 333 I CB -0.174 37.781 38.000 -0.074 0.000 1.065 333 I HN 0.259 nan 8.210 nan 0.000 0.424 334 A N 0.624 123.252 122.820 -0.321 0.000 2.172 334 A HA -0.114 4.206 4.320 0.000 0.000 0.216 334 A C 2.139 179.451 177.584 -0.453 0.000 1.154 334 A CA 1.094 52.911 52.037 -0.366 0.000 0.701 334 A CB -0.631 18.162 19.000 -0.344 0.000 0.789 334 A HN 0.686 nan 8.150 nan 0.000 0.465 335 Q N -0.525 118.939 119.800 -0.561 0.000 2.415 335 Q HA 0.167 4.507 4.340 0.000 0.000 0.206 335 Q C -0.758 175.248 176.000 0.009 0.000 0.946 335 Q CA -0.015 55.656 55.803 -0.219 0.000 0.951 335 Q CB 0.345 28.956 28.738 -0.213 0.000 1.026 335 Q HN 0.409 nan 8.270 nan 0.000 0.510 336 V N 1.060 120.928 119.914 -0.076 0.000 2.540 336 V HA 0.254 4.375 4.120 0.000 0.000 0.302 336 V C -0.664 175.200 176.094 -0.384 0.000 1.035 336 V CA -0.870 61.316 62.300 -0.191 0.000 0.873 336 V CB 1.789 33.595 31.823 -0.029 0.000 0.992 336 V HN 0.154 nan 8.190 nan 0.000 0.428 337 N N 4.323 122.650 118.700 -0.622 0.000 2.623 337 N HA 0.464 5.204 4.740 0.000 0.000 0.256 337 N C -0.871 174.412 175.510 -0.377 0.000 1.045 337 N CA -0.619 52.050 53.050 -0.635 0.000 0.863 337 N CB 0.805 38.596 38.487 -1.161 0.000 1.182 337 N HN 0.634 nan 8.380 nan 0.000 0.523 338 L N 3.778 124.862 121.223 -0.231 0.000 2.462 338 L HA 0.093 4.433 4.340 0.000 0.000 0.272 338 L C 1.310 178.061 176.870 -0.200 0.000 1.166 338 L CA 0.233 54.985 54.840 -0.148 0.000 0.880 338 L CB 0.657 42.670 42.059 -0.077 0.000 1.142 338 L HN 0.588 nan 8.230 nan 0.000 0.473 339 K N 2.853 123.104 120.400 -0.248 0.000 2.403 339 K HA 0.191 4.511 4.320 0.000 0.000 0.199 339 K C -0.427 175.803 176.600 -0.616 0.000 1.199 339 K CA 0.384 56.365 56.287 -0.511 0.000 0.924 339 K CB 0.706 32.769 32.500 -0.728 0.000 1.137 339 K HN 0.297 nan 8.250 nan 0.000 0.510 340 Y N 0.373 120.697 120.300 0.041 0.000 2.553 340 Y HA 0.559 5.109 4.550 0.000 0.000 0.347 340 Y C -0.776 175.220 175.900 0.160 0.000 1.019 340 Y CA -1.112 57.046 58.100 0.096 0.000 1.032 340 Y CB 1.974 40.469 38.460 0.059 0.000 1.284 340 Y HN -0.152 nan 8.280 nan 0.000 0.466 341 L N 2.659 124.126 121.223 0.407 0.000 2.386 341 L HA 0.767 5.108 4.340 0.000 0.000 0.271 341 L C -1.953 175.158 176.870 0.401 0.000 0.993 341 L CA -0.758 54.305 54.840 0.373 0.000 0.819 341 L CB 1.560 43.803 42.059 0.307 0.000 1.294 341 L HN 0.592 nan 8.230 nan 0.000 0.414 342 L N 4.339 125.745 121.223 0.306 0.000 2.386 342 L HA 0.494 4.835 4.340 0.000 0.000 0.271 342 L C -0.542 176.425 176.870 0.161 0.000 0.993 342 L CA -0.300 54.678 54.840 0.229 0.000 0.819 342 L CB 1.884 44.065 42.059 0.203 0.000 1.294 342 L HN 0.437 nan 8.230 nan 0.000 0.414 343 K N 3.872 124.368 120.400 0.159 0.000 2.267 343 K HA 0.523 4.843 4.320 0.000 0.000 0.282 343 K C -1.280 175.346 176.600 0.042 0.000 1.078 343 K CA -0.416 55.931 56.287 0.100 0.000 0.903 343 K CB 0.535 33.130 32.500 0.158 0.000 1.111 343 K HN 0.484 nan 8.250 nan 0.000 0.475 344 L N 3.616 124.859 121.223 0.032 0.000 2.331 344 L HA 0.428 4.768 4.340 0.000 0.000 0.275 344 L C -0.344 176.557 176.870 0.052 0.000 1.022 344 L CA -0.978 53.846 54.840 -0.027 0.000 0.812 344 L CB 1.667 43.641 42.059 -0.143 0.000 1.257 344 L HN 0.581 nan 8.230 nan 0.000 0.435 345 K N 2.103 122.484 120.400 -0.031 0.000 2.244 345 K HA 0.488 4.808 4.320 0.000 0.000 0.260 345 K C -1.381 175.199 176.600 -0.033 0.000 0.951 345 K CA -0.156 56.168 56.287 0.061 0.000 0.826 345 K CB 0.961 33.473 32.500 0.020 0.000 1.108 345 K HN 0.115 nan 8.250 nan 0.000 0.433 346 F N 3.073 122.911 119.950 -0.188 0.000 2.404 346 F HA 0.387 4.915 4.527 0.000 0.000 0.354 346 F C -0.051 175.611 175.800 -0.231 0.000 1.122 346 F CA -0.795 56.977 58.000 -0.380 0.000 1.080 346 F CB 1.178 39.775 39.000 -0.672 0.000 1.131 346 F HN 0.447 nan 8.300 nan 0.000 0.471 347 N N 4.447 123.097 118.700 -0.084 0.000 2.546 347 N HA 0.240 4.981 4.740 0.000 0.000 0.238 347 N C -0.927 174.606 175.510 0.038 0.000 0.984 347 N CA -0.392 52.687 53.050 0.048 0.000 0.935 347 N CB 0.404 38.909 38.487 0.029 0.000 1.122 347 N HN 0.218 nan 8.380 nan 0.000 0.510 348 F N 1.092 121.148 119.950 0.177 0.000 2.429 348 F HA 0.213 4.740 4.527 0.000 0.000 0.348 348 F C 1.896 177.766 175.800 0.117 0.000 1.109 348 F CA -0.372 57.741 58.000 0.188 0.000 1.232 348 F CB 1.020 40.113 39.000 0.154 0.000 1.157 348 F HN 0.135 nan 8.300 nan 0.000 0.564 349 K N 0.886 121.435 120.400 0.249 0.000 2.243 349 K HA 0.017 4.337 4.320 0.000 0.000 0.201 349 K C 0.571 177.252 176.600 0.134 0.000 1.051 349 K CA 0.557 56.932 56.287 0.146 0.000 0.970 349 K CB -0.446 32.108 32.500 0.089 0.000 0.755 349 K HN 0.957 nan 8.250 nan 0.000 0.465 350 T N 0.000 114.655 114.554 0.168 0.000 3.816 350 T HA 0.000 4.350 4.350 0.000 0.000 0.228 350 T CA 0.000 62.168 62.100 0.113 0.000 1.349 350 T CB 0.000 68.927 68.868 0.098 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658