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 1ngi_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.902 174.900 0.003 0.000 0.946 4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 5 P HA 0.459 nan 4.420 nan 0.000 0.266 5 P C 0.282 177.588 177.300 0.011 0.000 1.195 5 P CA 0.026 63.133 63.100 0.011 0.000 0.768 5 P CB 0.981 32.689 31.700 0.013 0.000 0.838 6 A N 2.357 125.183 122.820 0.010 0.000 2.327 6 A HA 0.537 4.857 4.320 -0.000 0.000 0.283 6 A C 0.192 177.779 177.584 0.004 0.000 1.127 6 A CA -0.447 51.591 52.037 0.002 0.000 0.810 6 A CB 0.236 19.231 19.000 -0.008 0.000 1.066 6 A HN 0.464 nan 8.150 nan 0.000 0.492 7 V N -0.014 119.898 119.914 -0.003 0.000 3.093 7 V HA 0.960 5.080 4.120 -0.000 0.000 0.320 7 V C 0.387 176.470 176.094 -0.018 0.000 1.093 7 V CA -0.255 62.041 62.300 -0.008 0.000 1.016 7 V CB 1.487 33.305 31.823 -0.008 0.000 1.096 7 V HN 1.258 nan 8.190 nan 0.000 0.452 8 G N 1.397 110.182 108.800 -0.025 0.000 2.416 8 G HA2 0.725 4.685 3.960 -0.000 0.000 0.324 8 G HA3 0.725 4.685 3.960 -0.000 0.000 0.324 8 G C -1.024 173.859 174.900 -0.028 0.000 1.194 8 G CA -0.701 44.382 45.100 -0.029 0.000 0.922 8 G HN 0.783 nan 8.290 nan 0.000 0.467 9 I N 1.710 122.264 120.570 -0.027 0.000 2.466 9 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 9 I C -1.269 174.833 176.117 -0.025 0.000 1.026 9 I CA -0.863 60.424 61.300 -0.022 0.000 1.078 9 I CB 2.487 40.476 38.000 -0.019 0.000 1.249 9 I HN 0.394 nan 8.210 nan 0.000 0.429 10 D N 6.682 127.072 120.400 -0.016 0.000 2.329 10 D HA 0.317 4.957 4.640 -0.000 0.000 0.232 10 D C -1.094 175.201 176.300 -0.008 0.000 1.088 10 D CA -0.358 53.631 54.000 -0.018 0.000 0.835 10 D CB 1.523 42.321 40.800 -0.004 0.000 1.078 10 D HN 0.264 nan 8.370 nan 0.000 0.495 11 L N 5.067 126.276 121.223 -0.023 0.000 2.360 11 L HA 0.619 4.959 4.340 -0.000 0.000 0.265 11 L C 0.296 177.163 176.870 -0.004 0.000 1.066 11 L CA -0.303 54.532 54.840 -0.009 0.000 0.929 11 L CB 0.621 42.672 42.059 -0.014 0.000 1.306 11 L HN 0.470 nan 8.230 nan 0.000 0.434 12 G N 1.678 110.496 108.800 0.030 0.000 2.528 12 G HA2 0.348 4.308 3.960 -0.000 0.000 0.289 12 G HA3 0.348 4.308 3.960 -0.000 0.000 0.289 12 G C 0.550 175.490 174.900 0.065 0.000 1.192 12 G CA 0.052 45.182 45.100 0.050 0.000 0.921 12 G HN 0.545 nan 8.290 nan 0.000 0.512 13 T N -0.387 114.217 114.554 0.084 0.000 2.867 13 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 13 T C 2.421 177.177 174.700 0.093 0.000 1.057 13 T CA 2.076 64.237 62.100 0.101 0.000 1.136 13 T CB -0.145 68.797 68.868 0.124 0.000 0.874 13 T HN 0.720 nan 8.240 nan 0.000 0.466 14 T N -2.355 112.263 114.554 0.108 0.000 2.987 14 T HA 0.291 4.640 4.350 -0.000 0.000 0.248 14 T C -0.039 174.575 174.700 -0.143 0.000 0.997 14 T CA -0.326 61.803 62.100 0.048 0.000 1.013 14 T CB 0.141 69.098 68.868 0.148 0.000 1.077 14 T HN 0.268 nan 8.240 nan 0.000 0.483 15 Y N 0.831 121.174 120.300 0.072 0.000 2.524 15 Y HA 0.710 5.260 4.550 -0.000 0.000 0.347 15 Y C -0.346 175.572 175.900 0.030 0.000 1.005 15 Y CA -1.049 57.081 58.100 0.049 0.000 1.025 15 Y CB 2.631 41.110 38.460 0.032 0.000 1.275 15 Y HN 0.021 nan 8.280 nan 0.000 0.460 16 S N 1.008 116.811 115.700 0.172 0.000 2.566 16 S HA 0.730 5.200 4.470 -0.000 0.000 0.298 16 S C -1.389 173.259 174.600 0.080 0.000 1.083 16 S CA -0.655 57.600 58.200 0.091 0.000 0.978 16 S CB 1.925 65.151 63.200 0.044 0.000 1.073 16 S HN 0.743 nan 8.310 nan 0.000 0.491 17 C N 2.104 121.429 119.300 0.042 0.000 2.888 17 C HA 0.857 5.317 4.460 -0.000 0.000 0.308 17 C C -0.966 174.023 174.990 -0.002 0.000 1.213 17 C CA -0.308 58.723 59.018 0.021 0.000 1.461 17 C CB 0.875 28.628 27.740 0.022 0.000 1.934 17 C HN 0.755 nan 8.230 nan 0.000 0.474 18 V N 4.826 124.727 119.914 -0.021 0.000 2.638 18 V HA 0.964 5.084 4.120 -0.000 0.000 0.306 18 V C 0.045 176.100 176.094 -0.066 0.000 1.052 18 V CA 0.804 63.083 62.300 -0.035 0.000 0.885 18 V CB 1.678 33.482 31.823 -0.031 0.000 0.999 18 V HN 1.337 nan 8.190 nan 0.000 0.424 19 G N 3.503 112.262 108.800 -0.069 0.000 2.605 19 G HA2 0.732 4.692 3.960 -0.000 0.000 0.296 19 G HA3 0.732 4.692 3.960 -0.000 0.000 0.296 19 G C -1.769 173.077 174.900 -0.089 0.000 1.304 19 G CA -0.539 44.496 45.100 -0.108 0.000 0.941 19 G HN 1.228 nan 8.290 nan 0.000 0.475 20 V N 0.377 120.227 119.914 -0.107 0.000 2.888 20 V HA 0.715 4.835 4.120 -0.000 0.000 0.309 20 V C -1.744 174.334 176.094 -0.028 0.000 1.114 20 V CA -1.053 61.221 62.300 -0.042 0.000 0.940 20 V CB 1.920 33.729 31.823 -0.024 0.000 1.021 20 V HN 0.747 nan 8.190 nan 0.000 0.426 21 F N 5.828 125.703 119.950 -0.124 0.000 2.371 21 F HA 0.618 5.145 4.527 -0.000 0.000 0.363 21 F C 0.057 175.793 175.800 -0.105 0.000 1.122 21 F CA 0.149 58.074 58.000 -0.125 0.000 1.129 21 F CB 0.790 39.726 39.000 -0.105 0.000 1.173 21 F HN 0.531 nan 8.300 nan 0.000 0.489 22 Q N 5.315 124.801 119.800 -0.523 0.000 2.292 22 Q HA 0.228 4.568 4.340 -0.000 0.000 0.270 22 Q C -0.882 174.797 176.000 -0.534 0.000 1.024 22 Q CA -0.952 54.571 55.803 -0.467 0.000 0.768 22 Q CB 1.775 30.365 28.738 -0.247 0.000 1.250 22 Q HN 0.876 nan 8.270 nan 0.000 0.447 23 H N 1.081 119.928 119.070 -0.372 0.000 2.748 23 H HA -0.249 4.307 4.556 0.001 0.000 0.322 23 H C 1.081 176.186 175.328 -0.372 0.000 1.208 23 H CA 0.778 56.664 56.048 -0.269 0.000 1.151 23 H CB -1.208 28.459 29.762 -0.158 0.000 1.505 23 H HN 1.190 nan 8.280 nan 0.000 0.429 24 G N -0.610 107.845 108.800 -0.576 0.000 2.257 24 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.267 24 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.267 24 G C 0.321 174.970 174.900 -0.418 0.000 0.984 24 G CA 0.965 45.859 45.100 -0.343 0.000 0.626 24 G HN 0.557 nan 8.290 nan 0.000 0.540 25 K N -0.312 119.749 120.400 -0.565 0.000 2.203 25 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 25 K C -0.335 176.010 176.600 -0.424 0.000 0.944 25 K CA -0.849 55.246 56.287 -0.320 0.000 0.829 25 K CB 2.902 35.301 32.500 -0.168 0.000 1.125 25 K HN 0.029 nan 8.250 nan 0.000 0.430 26 V N 2.555 122.282 119.914 -0.312 0.000 2.398 26 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 26 V C -0.514 175.375 176.094 -0.341 0.000 1.026 26 V CA -0.676 61.385 62.300 -0.398 0.000 0.868 26 V CB 1.352 32.654 31.823 -0.869 0.000 0.982 26 V HN 0.707 nan 8.190 nan 0.000 0.443 27 E N 4.797 124.840 120.200 -0.263 0.000 2.158 27 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 27 E C -1.123 175.328 176.600 -0.249 0.000 0.911 27 E CA -0.836 55.425 56.400 -0.231 0.000 0.767 27 E CB 2.272 31.834 29.700 -0.229 0.000 1.120 27 E HN 0.373 nan 8.360 nan 0.000 0.405 28 I N 4.328 124.779 120.570 -0.198 0.000 2.337 28 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 28 I C 0.371 176.358 176.117 -0.218 0.000 1.046 28 I CA -0.469 60.735 61.300 -0.160 0.000 1.324 28 I CB 0.068 38.023 38.000 -0.075 0.000 1.409 28 I HN 0.473 nan 8.210 nan 0.000 0.494 29 I N 5.714 126.131 120.570 -0.254 0.000 2.533 29 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 29 I C 0.912 176.936 176.117 -0.155 0.000 1.109 29 I CA -0.069 61.042 61.300 -0.314 0.000 1.412 29 I CB 0.690 38.517 38.000 -0.289 0.000 1.396 29 I HN 0.616 nan 8.210 nan 0.000 0.543 30 A N 5.812 128.557 122.820 -0.125 0.000 2.316 30 A HA 0.438 4.758 4.320 -0.000 0.000 0.284 30 A C 0.077 177.654 177.584 -0.013 0.000 1.115 30 A CA -0.709 51.299 52.037 -0.047 0.000 0.812 30 A CB 0.378 19.362 19.000 -0.027 0.000 1.064 30 A HN 0.838 nan 8.150 nan 0.000 0.489 31 N N 0.628 119.328 118.700 -0.000 0.000 2.374 31 N HA 0.117 4.857 4.740 -0.000 0.000 0.284 31 N C 0.076 175.596 175.510 0.017 0.000 1.280 31 N CA 0.264 53.320 53.050 0.011 0.000 0.963 31 N CB -0.176 38.317 38.487 0.010 0.000 1.141 31 N HN 0.582 nan 8.380 nan 0.000 0.565 32 D N -1.172 119.237 120.400 0.015 0.000 2.158 32 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 32 D C 0.989 177.295 176.300 0.011 0.000 0.995 32 D CA 1.496 55.504 54.000 0.014 0.000 0.846 32 D CB -0.237 40.568 40.800 0.008 0.000 0.941 32 D HN 0.593 nan 8.370 nan 0.000 0.456 33 Q N -0.300 119.504 119.800 0.007 0.000 2.360 33 Q HA 0.189 4.529 4.340 -0.000 0.000 0.202 33 Q C 1.145 177.149 176.000 0.006 0.000 0.915 33 Q CA 0.487 56.293 55.803 0.005 0.000 0.943 33 Q CB 0.882 29.622 28.738 0.002 0.000 1.064 33 Q HN 0.472 nan 8.270 nan 0.000 0.511 34 G N 1.789 110.594 108.800 0.009 0.000 2.143 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.249 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.249 34 G C -0.237 174.664 174.900 0.001 0.000 0.981 34 G CA 0.070 45.174 45.100 0.006 0.000 0.665 34 G HN 0.436 nan 8.290 nan 0.000 0.528 35 N N -0.651 118.052 118.700 0.004 0.000 2.518 35 N HA 0.533 5.273 4.740 -0.000 0.000 0.283 35 N C 1.141 176.650 175.510 -0.003 0.000 1.119 35 N CA -0.700 52.352 53.050 0.003 0.000 0.983 35 N CB 0.709 39.209 38.487 0.021 0.000 1.139 35 N HN 0.163 nan 8.380 nan 0.000 0.465 36 R N -0.126 120.366 120.500 -0.015 0.000 2.297 36 R HA 0.026 4.366 4.340 -0.000 0.000 0.197 36 R C 0.096 176.391 176.300 -0.009 0.000 0.943 36 R CA 0.551 56.636 56.100 -0.024 0.000 1.038 36 R CB 0.067 30.348 30.300 -0.032 0.000 0.957 36 R HN 0.639 nan 8.270 nan 0.000 0.484 37 T N -2.462 112.101 114.554 0.015 0.000 2.909 37 T HA 0.390 4.740 4.350 -0.000 0.000 0.299 37 T C -0.376 174.416 174.700 0.153 0.000 1.073 37 T CA -0.870 61.271 62.100 0.069 0.000 0.999 37 T CB 2.366 71.251 68.868 0.029 0.000 1.098 37 T HN -0.020 nan 8.240 nan 0.000 0.477 38 T N 0.793 115.455 114.554 0.180 0.000 2.861 38 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 38 T C -3.032 171.732 174.700 0.107 0.000 1.003 38 T CA -2.263 59.923 62.100 0.144 0.000 0.977 38 T CB 1.620 70.519 68.868 0.051 0.000 0.996 38 T HN 0.526 nan 8.240 nan 0.000 0.448 39 P HA 0.133 nan 4.420 nan 0.000 0.266 39 P C -0.091 177.179 177.300 -0.049 0.000 1.195 39 P CA -0.160 62.742 63.100 -0.330 0.000 0.768 39 P CB 0.452 31.844 31.700 -0.514 0.000 0.838 40 S N 2.155 117.859 115.700 0.006 0.000 3.811 40 S HA 0.182 4.652 4.470 -0.000 0.000 0.205 40 S C -0.326 174.309 174.600 0.059 0.000 1.445 40 S CA 0.075 58.292 58.200 0.029 0.000 1.097 40 S CB -1.281 61.918 63.200 -0.002 0.000 1.350 40 S HN 0.330 nan 8.310 nan 0.000 0.471 41 Y N 0.152 120.372 120.300 -0.133 0.000 2.429 41 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 41 Y C -0.022 175.771 175.900 -0.179 0.000 1.004 41 Y CA -1.125 56.907 58.100 -0.113 0.000 1.075 41 Y CB 1.507 39.907 38.460 -0.100 0.000 1.214 41 Y HN 0.010 nan 8.280 nan 0.000 0.455 42 V N 2.415 122.245 119.914 -0.140 0.000 2.638 42 V HA 0.902 5.022 4.120 -0.000 0.000 0.306 42 V C -0.711 175.136 176.094 -0.413 0.000 1.052 42 V CA -0.964 61.124 62.300 -0.353 0.000 0.885 42 V CB 1.572 33.104 31.823 -0.485 0.000 0.999 42 V HN 0.850 nan 8.190 nan 0.000 0.424 43 A N 3.963 126.469 122.820 -0.523 0.000 2.414 43 A HA 0.963 5.283 4.320 -0.000 0.000 0.306 43 A C -1.469 175.762 177.584 -0.587 0.000 1.054 43 A CA -0.398 51.418 52.037 -0.369 0.000 0.724 43 A CB 1.299 20.240 19.000 -0.100 0.000 1.267 43 A HN 0.613 nan 8.150 nan 0.000 0.418 44 F N 1.099 121.044 119.950 -0.008 0.000 2.482 44 F HA 0.655 5.182 4.527 -0.001 0.000 0.331 44 F C 0.973 176.875 175.800 0.170 0.000 1.115 44 F CA -0.068 57.962 58.000 0.050 0.000 0.955 44 F CB 2.674 41.692 39.000 0.030 0.000 1.136 44 F HN 0.741 nan 8.300 nan 0.000 0.452 45 T N -2.624 112.172 114.554 0.404 0.000 2.724 45 T HA 0.324 4.674 4.350 -0.000 0.000 0.274 45 T C 0.461 175.306 174.700 0.242 0.000 0.984 45 T CA -0.687 61.573 62.100 0.266 0.000 1.024 45 T CB 1.380 70.344 68.868 0.160 0.000 1.320 45 T HN 0.338 nan 8.240 nan 0.000 0.555 46 D N 0.807 121.277 120.400 0.116 0.000 2.178 46 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 46 D C 2.013 178.303 176.300 -0.016 0.000 0.974 46 D CA 2.030 56.047 54.000 0.028 0.000 0.841 46 D CB -0.253 40.560 40.800 0.021 0.000 0.953 46 D HN 0.817 nan 8.370 nan 0.000 0.478 47 T N -2.613 111.969 114.554 0.048 0.000 2.971 47 T HA 0.154 4.503 4.350 -0.000 0.000 0.252 47 T C 0.675 175.449 174.700 0.123 0.000 1.022 47 T CA -0.324 61.801 62.100 0.042 0.000 0.980 47 T CB 0.835 69.727 68.868 0.040 0.000 1.044 47 T HN 0.315 nan 8.240 nan 0.000 0.501 48 E N 0.263 120.609 120.200 0.243 0.000 2.447 48 E HA 0.456 4.806 4.350 -0.000 0.000 0.279 48 E C -1.459 175.342 176.600 0.335 0.000 1.053 48 E CA -1.318 55.266 56.400 0.307 0.000 0.840 48 E CB 1.428 31.210 29.700 0.136 0.000 1.409 48 E HN 0.064 nan 8.360 nan 0.000 0.461 49 R N 1.450 122.022 120.500 0.119 0.000 2.288 49 R HA 0.363 4.703 4.340 -0.000 0.000 0.326 49 R C -1.400 174.789 176.300 -0.185 0.000 0.959 49 R CA -0.660 55.334 56.100 -0.178 0.000 0.834 49 R CB 0.616 30.785 30.300 -0.218 0.000 1.157 49 R HN 0.360 nan 8.270 nan 0.000 0.470 50 L N 6.183 127.256 121.223 -0.250 0.000 2.309 50 L HA 0.542 4.882 4.340 -0.000 0.000 0.282 50 L C -0.224 176.508 176.870 -0.230 0.000 1.036 50 L CA -0.557 54.178 54.840 -0.175 0.000 0.806 50 L CB 1.608 43.601 42.059 -0.110 0.000 1.220 50 L HN 0.598 nan 8.230 nan 0.000 0.429 51 I N 2.068 122.546 120.570 -0.154 0.000 2.582 51 I HA 0.684 4.854 4.170 -0.000 0.000 0.292 51 I C 0.652 176.721 176.117 -0.080 0.000 1.066 51 I CA -0.400 60.816 61.300 -0.141 0.000 1.053 51 I CB 1.822 39.736 38.000 -0.142 0.000 1.241 51 I HN 0.719 nan 8.210 nan 0.000 0.421 52 G N 4.882 113.650 108.800 -0.054 0.000 2.520 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 52 G C 0.383 175.243 174.900 -0.068 0.000 1.161 52 G CA 0.309 45.383 45.100 -0.042 0.000 0.946 52 G HN 0.558 nan 8.290 nan 0.000 0.565 53 D N 0.903 121.266 120.400 -0.061 0.000 2.104 53 D HA -0.017 4.623 4.640 -0.000 0.000 0.194 53 D C 2.868 179.122 176.300 -0.077 0.000 0.994 53 D CA 2.343 56.298 54.000 -0.075 0.000 0.830 53 D CB -0.765 40.013 40.800 -0.036 0.000 0.959 53 D HN 0.849 nan 8.370 nan 0.000 0.452 54 A N 1.319 124.107 122.820 -0.054 0.000 1.948 54 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 54 A C 2.338 179.892 177.584 -0.050 0.000 1.177 54 A CA 2.586 54.596 52.037 -0.045 0.000 0.636 54 A CB -0.655 18.322 19.000 -0.039 0.000 0.815 54 A HN 0.279 nan 8.150 nan 0.000 0.449 55 A N -0.572 122.213 122.820 -0.059 0.000 1.854 55 A HA -0.102 4.217 4.320 -0.000 0.000 0.214 55 A C 2.140 179.701 177.584 -0.039 0.000 1.192 55 A CA 1.834 53.851 52.037 -0.033 0.000 0.611 55 A CB -0.452 18.540 19.000 -0.014 0.000 0.832 55 A HN 0.522 nan 8.150 nan 0.000 0.442 56 K N -0.250 120.045 120.400 -0.175 0.000 2.147 56 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 56 K C 1.028 177.505 176.600 -0.206 0.000 1.049 56 K CA 1.395 57.442 56.287 -0.400 0.000 0.936 56 K CB -0.165 31.919 32.500 -0.692 0.000 0.722 56 K HN 0.377 nan 8.250 nan 0.000 0.446 57 N N 1.124 119.751 118.700 -0.123 0.000 2.571 57 N HA -0.121 4.619 4.740 -0.000 0.000 0.189 57 N C 0.787 176.279 175.510 -0.030 0.000 1.154 57 N CA 0.869 53.878 53.050 -0.068 0.000 0.907 57 N CB 0.369 38.827 38.487 -0.048 0.000 0.977 57 N HN 0.486 nan 8.380 nan 0.000 0.449 58 Q N -1.697 118.094 119.800 -0.014 0.000 2.140 58 Q HA 0.228 4.568 4.340 -0.000 0.000 0.227 58 Q C 1.236 177.268 176.000 0.053 0.000 0.798 58 Q CA -0.079 55.736 55.803 0.021 0.000 0.987 58 Q CB -0.418 28.335 28.738 0.025 0.000 1.161 58 Q HN -0.068 nan 8.270 nan 0.000 0.480 59 V N 0.808 120.760 119.914 0.064 0.000 2.546 59 V HA -0.250 3.870 4.120 -0.000 0.000 0.254 59 V C 2.064 178.232 176.094 0.124 0.000 1.076 59 V CA 2.195 64.575 62.300 0.134 0.000 1.087 59 V CB -0.617 31.315 31.823 0.182 0.000 0.674 59 V HN 0.576 nan 8.190 nan 0.000 0.470 60 A N 0.415 123.283 122.820 0.081 0.000 2.019 60 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 60 A C 1.996 179.627 177.584 0.078 0.000 1.164 60 A CA 1.971 54.053 52.037 0.076 0.000 0.644 60 A CB -0.406 18.625 19.000 0.051 0.000 0.805 60 A HN 0.838 nan 8.150 nan 0.000 0.449 61 M N -3.426 116.220 119.600 0.076 0.000 2.589 61 M HA 0.479 4.959 4.480 -0.000 0.000 0.344 61 M C -0.195 176.157 176.300 0.087 0.000 1.168 61 M CA -0.050 55.294 55.300 0.073 0.000 0.956 61 M CB 0.400 33.034 32.600 0.057 0.000 1.370 61 M HN 0.089 nan 8.290 nan 0.000 0.518 62 N N 1.077 119.843 118.700 0.111 0.000 2.609 62 N HA 0.219 4.959 4.740 -0.000 0.000 0.251 62 N C -2.372 173.239 175.510 0.168 0.000 1.526 62 N CA -0.856 52.271 53.050 0.129 0.000 0.931 62 N CB 0.810 39.370 38.487 0.121 0.000 1.460 62 N HN 0.049 nan 8.380 nan 0.000 0.526 63 P HA -0.098 nan 4.420 nan 0.000 0.220 63 P C 0.941 178.386 177.300 0.241 0.000 1.148 63 P CA 1.329 64.563 63.100 0.225 0.000 0.803 63 P CB 0.092 31.906 31.700 0.190 0.000 0.782 64 T N -5.064 109.607 114.554 0.196 0.000 3.067 64 T HA 0.131 4.481 4.350 -0.000 0.000 0.257 64 T C 1.326 176.154 174.700 0.214 0.000 1.105 64 T CA 0.298 62.518 62.100 0.200 0.000 1.104 64 T CB -0.538 68.418 68.868 0.147 0.000 0.925 64 T HN 0.005 nan 8.240 nan 0.000 0.498 65 N N 0.992 119.816 118.700 0.207 0.000 2.200 65 N HA 0.133 4.873 4.740 -0.000 0.000 0.224 65 N C -0.635 175.005 175.510 0.216 0.000 1.179 65 N CA 0.036 53.225 53.050 0.231 0.000 0.877 65 N CB 1.224 39.856 38.487 0.242 0.000 1.072 65 N HN 0.316 nan 8.380 nan 0.000 0.519 66 T N 1.336 115.999 114.554 0.182 0.000 2.788 66 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 66 T C 0.250 174.966 174.700 0.026 0.000 1.009 66 T CA -0.339 61.846 62.100 0.142 0.000 0.949 66 T CB 1.972 70.997 68.868 0.262 0.000 0.946 66 T HN -0.264 nan 8.240 nan 0.000 0.453 67 V N 5.661 125.426 119.914 -0.249 0.000 2.539 67 V HA 0.792 4.911 4.120 -0.000 0.000 0.292 67 V C -0.253 175.450 176.094 -0.652 0.000 1.045 67 V CA -0.604 61.228 62.300 -0.779 0.000 0.945 67 V CB 0.529 31.903 31.823 -0.749 0.000 0.993 67 V HN 0.868 nan 8.190 nan 0.000 0.464 68 F N -0.011 119.452 119.950 -0.812 0.000 2.923 68 F HA 0.683 5.210 4.527 -0.000 0.000 0.323 68 F C -0.025 175.493 175.800 -0.471 0.000 1.189 68 F CA -1.399 56.158 58.000 -0.740 0.000 0.930 68 F CB 0.704 38.997 39.000 -1.179 0.000 1.414 68 F HN 0.399 nan 8.300 nan 0.000 0.496 69 D N -0.347 120.104 120.400 0.085 0.000 2.983 69 D HA -0.189 4.450 4.640 -0.000 0.000 0.225 69 D C 1.288 177.536 176.300 -0.086 0.000 1.174 69 D CA 1.124 55.191 54.000 0.111 0.000 0.831 69 D CB -1.179 39.833 40.800 0.354 0.000 1.104 69 D HN 0.953 nan 8.370 nan 0.000 0.421 70 A N -0.018 122.700 122.820 -0.170 0.000 2.070 70 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 70 A C 2.044 179.623 177.584 -0.009 0.000 1.159 70 A CA 1.917 53.862 52.037 -0.154 0.000 0.656 70 A CB -0.232 18.666 19.000 -0.169 0.000 0.800 70 A HN 0.327 nan 8.150 nan 0.000 0.453 71 K N -0.096 120.339 120.400 0.059 0.000 2.209 71 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 71 K C 1.944 178.668 176.600 0.205 0.000 1.048 71 K CA 1.178 57.560 56.287 0.158 0.000 0.940 71 K CB -0.098 32.505 32.500 0.172 0.000 0.729 71 K HN 0.530 nan 8.250 nan 0.000 0.451 72 R N -0.200 120.417 120.500 0.196 0.000 2.236 72 R HA 0.011 4.351 4.340 -0.000 0.000 0.208 72 R C 1.666 178.092 176.300 0.209 0.000 1.036 72 R CA 0.328 56.577 56.100 0.247 0.000 1.001 72 R CB 0.100 30.636 30.300 0.394 0.000 0.896 72 R HN 0.133 nan 8.270 nan 0.000 0.464 73 L N 0.708 122.014 121.223 0.138 0.000 2.286 73 L HA 0.191 4.531 4.340 -0.000 0.000 0.203 73 L C 1.297 178.199 176.870 0.055 0.000 1.068 73 L CA 0.211 55.117 54.840 0.111 0.000 0.811 73 L CB -0.567 41.523 42.059 0.051 0.000 0.989 73 L HN 0.131 nan 8.230 nan 0.000 0.467 74 I N 1.122 121.712 120.570 0.032 0.000 3.089 74 I HA -0.130 4.040 4.170 -0.000 0.000 0.321 74 I C 1.445 177.523 176.117 -0.064 0.000 1.222 74 I CA 1.394 62.699 61.300 0.008 0.000 1.452 74 I CB 0.327 38.354 38.000 0.045 0.000 1.321 74 I HN 0.618 nan 8.210 nan 0.000 0.539 75 G N 5.852 114.627 108.800 -0.042 0.000 2.175 75 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 75 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 75 G C 0.407 175.270 174.900 -0.061 0.000 0.979 75 G CA 0.429 45.486 45.100 -0.072 0.000 0.663 75 G HN 0.674 nan 8.290 nan 0.000 0.533 76 R N -0.720 119.766 120.500 -0.023 0.000 2.810 76 R HA 0.793 5.133 4.340 -0.000 0.000 0.245 76 R C 0.467 176.799 176.300 0.053 0.000 1.168 76 R CA -0.942 55.160 56.100 0.004 0.000 1.096 76 R CB 0.969 31.276 30.300 0.013 0.000 1.259 76 R HN 0.224 nan 8.270 nan 0.000 0.518 77 R N -0.089 120.449 120.500 0.063 0.000 2.758 77 R HA 0.217 4.557 4.340 -0.000 0.000 0.265 77 R C 0.599 176.988 176.300 0.149 0.000 1.016 77 R CA -0.599 55.568 56.100 0.111 0.000 1.040 77 R CB 0.704 31.056 30.300 0.087 0.000 1.152 77 R HN 0.498 nan 8.270 nan 0.000 0.503 78 F N 2.166 122.154 119.950 0.063 0.000 2.171 78 F HA -0.167 4.360 4.527 -0.001 0.000 0.300 78 F C 1.708 177.539 175.800 0.051 0.000 1.090 78 F CA 1.895 59.937 58.000 0.068 0.000 1.293 78 F CB 0.114 39.151 39.000 0.063 0.000 1.013 78 F HN 0.616 nan 8.300 nan 0.000 0.486 79 D N -1.050 119.443 120.400 0.155 0.000 2.348 79 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 79 D C 0.278 176.571 176.300 -0.012 0.000 0.970 79 D CA 0.314 54.354 54.000 0.066 0.000 0.889 79 D CB -0.915 39.945 40.800 0.100 0.000 0.912 79 D HN 0.301 nan 8.370 nan 0.000 0.524 80 D N 1.029 121.420 120.400 -0.016 0.000 2.451 80 D HA 0.064 4.704 4.640 -0.000 0.000 0.254 80 D C 1.286 177.553 176.300 -0.056 0.000 1.204 80 D CA 0.099 54.086 54.000 -0.021 0.000 0.896 80 D CB 1.419 42.218 40.800 -0.002 0.000 1.136 80 D HN 0.084 nan 8.370 nan 0.000 0.499 81 A N 4.015 126.809 122.820 -0.043 0.000 1.958 81 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 81 A C 2.318 179.866 177.584 -0.060 0.000 1.178 81 A CA 1.537 53.541 52.037 -0.055 0.000 0.642 81 A CB -0.479 18.499 19.000 -0.037 0.000 0.816 81 A HN 0.572 nan 8.150 nan 0.000 0.453 82 V N -0.476 119.421 119.914 -0.028 0.000 2.287 82 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 82 V C 2.549 178.629 176.094 -0.023 0.000 1.053 82 V CA 2.049 64.349 62.300 0.000 0.000 1.027 82 V CB -1.040 30.811 31.823 0.046 0.000 0.646 82 V HN 0.388 nan 8.190 nan 0.000 0.447 83 V N -0.476 119.425 119.914 -0.022 0.000 2.287 83 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 83 V C 2.644 178.640 176.094 -0.164 0.000 1.053 83 V CA 1.904 64.189 62.300 -0.025 0.000 1.027 83 V CB -0.742 31.058 31.823 -0.039 0.000 0.646 83 V HN 0.510 nan 8.190 nan 0.000 0.447 84 Q N -0.090 119.582 119.800 -0.214 0.000 2.084 84 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 84 Q C 2.538 178.408 176.000 -0.217 0.000 0.978 84 Q CA 2.061 57.715 55.803 -0.248 0.000 0.844 84 Q CB -0.558 28.059 28.738 -0.202 0.000 0.898 84 Q HN 0.675 nan 8.270 nan 0.000 0.426 85 S N 1.289 116.879 115.700 -0.184 0.000 2.345 85 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 85 S C 1.495 175.932 174.600 -0.271 0.000 1.031 85 S CA 1.220 59.309 58.200 -0.186 0.000 0.996 85 S CB -0.241 62.873 63.200 -0.143 0.000 0.882 85 S HN 0.332 nan 8.310 nan 0.000 0.445 86 D N 2.272 122.467 120.400 -0.342 0.000 2.104 86 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 86 D C 2.038 177.592 176.300 -1.243 0.000 0.994 86 D CA 1.396 54.983 54.000 -0.689 0.000 0.830 86 D CB -0.527 39.886 40.800 -0.645 0.000 0.959 86 D HN 0.560 nan 8.370 nan 0.000 0.452 87 M N -0.338 118.704 119.600 -0.930 0.000 2.267 87 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 87 M C 1.156 177.227 176.300 -0.382 0.000 1.063 87 M CA 1.414 56.402 55.300 -0.520 0.000 1.090 87 M CB -0.201 32.373 32.600 -0.043 0.000 1.392 87 M HN -0.250 nan 8.290 nan 0.000 0.422 88 K N -0.065 120.096 120.400 -0.398 0.000 2.515 88 K HA -0.032 4.287 4.320 -0.000 0.000 0.196 88 K C 1.073 177.360 176.600 -0.522 0.000 1.038 88 K CA 0.922 56.981 56.287 -0.380 0.000 0.967 88 K CB -0.514 31.765 32.500 -0.369 0.000 0.780 88 K HN 0.641 nan 8.250 nan 0.000 0.483 89 H N -2.013 116.827 119.070 -0.384 0.000 2.986 89 H HA 0.079 4.635 4.556 -0.000 0.000 0.267 89 H C -0.132 175.077 175.328 -0.199 0.000 1.072 89 H CA -0.256 55.625 56.048 -0.279 0.000 1.202 89 H CB 0.526 30.127 29.762 -0.268 0.000 1.535 89 H HN 0.041 nan 8.280 nan 0.000 0.522 90 W N 3.630 124.796 121.300 -0.223 0.000 2.315 90 W HA 0.225 4.885 4.660 0.000 0.000 0.316 90 W C -1.519 174.677 176.519 -0.538 0.000 1.211 90 W CA -2.519 54.462 57.345 -0.608 0.000 1.201 90 W CB 0.342 28.936 29.460 -1.443 0.000 1.184 90 W HN 0.040 nan 8.180 nan 0.000 0.544 91 P HA -0.024 nan 4.420 nan 0.000 0.249 91 P C -0.336 176.994 177.300 0.050 0.000 1.241 91 P CA 0.458 63.573 63.100 0.024 0.000 0.781 91 P CB -0.109 31.700 31.700 0.183 0.000 1.088 92 F N -2.071 117.918 119.950 0.065 0.000 2.575 92 F HA 0.646 5.174 4.527 0.000 0.000 0.330 92 F C 0.205 176.036 175.800 0.052 0.000 1.056 92 F CA -2.271 55.739 58.000 0.016 0.000 0.964 92 F CB 0.313 39.254 39.000 -0.098 0.000 1.258 92 F HN -0.391 nan 8.300 nan 0.000 0.484 93 M N 2.422 122.210 119.600 0.312 0.000 2.217 93 M HA 0.390 4.869 4.480 -0.000 0.000 0.354 93 M C -0.955 175.512 176.300 0.280 0.000 1.225 93 M CA -0.363 55.069 55.300 0.220 0.000 1.137 93 M CB 1.377 34.057 32.600 0.134 0.000 1.576 93 M HN 0.534 nan 8.290 nan 0.000 0.461 94 V N 4.944 125.016 119.914 0.264 0.000 2.443 94 V HA 0.518 4.638 4.120 -0.000 0.000 0.293 94 V C -0.120 176.175 176.094 0.335 0.000 1.021 94 V CA -0.822 61.670 62.300 0.320 0.000 0.848 94 V CB 1.826 33.896 31.823 0.411 0.000 0.998 94 V HN 0.743 nan 8.190 nan 0.000 0.424 95 V N 1.911 121.945 119.914 0.200 0.000 3.103 95 V HA 0.759 4.878 4.120 -0.000 0.000 0.318 95 V C -0.408 175.523 176.094 -0.271 0.000 1.114 95 V CA -0.849 61.441 62.300 -0.017 0.000 1.020 95 V CB 2.237 34.010 31.823 -0.084 0.000 1.085 95 V HN 0.707 nan 8.190 nan 0.000 0.446 96 N N 1.254 119.529 118.700 -0.708 0.000 2.405 96 N HA 0.402 5.142 4.740 -0.000 0.000 0.299 96 N C -1.640 173.680 175.510 -0.318 0.000 1.075 96 N CA -0.225 52.346 53.050 -0.798 0.000 0.884 96 N CB 1.754 39.507 38.487 -1.223 0.000 1.194 96 N HN 0.995 nan 8.380 nan 0.000 0.491 97 D N 2.424 122.740 120.400 -0.139 0.000 2.323 97 D HA 0.329 4.968 4.640 -0.000 0.000 0.242 97 D C -0.436 175.883 176.300 0.031 0.000 1.347 97 D CA -0.149 53.824 54.000 -0.046 0.000 0.988 97 D CB 0.442 41.234 40.800 -0.014 0.000 1.314 97 D HN 0.712 nan 8.370 nan 0.000 0.564 98 A N 2.487 125.304 122.820 -0.004 0.000 2.860 98 A HA -0.061 4.259 4.320 -0.000 0.000 0.267 98 A C 1.496 179.102 177.584 0.035 0.000 1.421 98 A CA 1.858 53.905 52.037 0.017 0.000 0.831 98 A CB -1.974 17.047 19.000 0.035 0.000 1.041 98 A HN 1.650 nan 8.150 nan 0.000 0.623 99 G N -2.672 106.149 108.800 0.035 0.000 2.213 99 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 99 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 99 G C 0.157 175.147 174.900 0.150 0.000 0.991 99 G CA 0.532 45.685 45.100 0.090 0.000 0.629 99 G HN 1.113 nan 8.290 nan 0.000 0.517 100 R N 1.471 122.060 120.500 0.148 0.000 2.349 100 R HA 0.426 4.766 4.340 -0.000 0.000 0.299 100 R C -2.448 174.012 176.300 0.267 0.000 1.027 100 R CA -1.546 54.682 56.100 0.214 0.000 0.958 100 R CB 1.493 31.949 30.300 0.260 0.000 1.047 100 R HN 0.238 nan 8.270 nan 0.000 0.468 101 P HA 0.248 nan 4.420 nan 0.000 0.282 101 P C -1.010 176.434 177.300 0.240 0.000 1.249 101 P CA -0.343 62.984 63.100 0.378 0.000 0.806 101 P CB 1.296 33.209 31.700 0.355 0.000 0.984 102 K N 0.929 121.418 120.400 0.149 0.000 2.498 102 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 102 K C -1.012 175.607 176.600 0.032 0.000 0.933 102 K CA -1.054 55.228 56.287 -0.008 0.000 0.806 102 K CB 2.476 34.842 32.500 -0.224 0.000 1.301 102 K HN 0.142 nan 8.250 nan 0.000 0.432 103 V N 2.108 122.024 119.914 0.004 0.000 2.509 103 V HA 0.245 4.365 4.120 -0.000 0.000 0.284 103 V C -0.147 175.948 176.094 0.003 0.000 1.047 103 V CA -0.526 61.786 62.300 0.020 0.000 0.952 103 V CB 1.302 33.064 31.823 -0.103 0.000 0.988 103 V HN 0.689 nan 8.190 nan 0.000 0.469 104 Q N 3.255 123.073 119.800 0.031 0.000 2.330 104 Q HA 0.717 5.057 4.340 -0.000 0.000 0.269 104 Q C -1.213 174.796 176.000 0.015 0.000 1.022 104 Q CA -0.463 55.328 55.803 -0.020 0.000 0.796 104 Q CB 2.099 30.824 28.738 -0.021 0.000 1.271 104 Q HN 0.789 nan 8.270 nan 0.000 0.450 105 V N -0.104 119.787 119.914 -0.038 0.000 3.160 105 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 105 V C -1.046 175.038 176.094 -0.016 0.000 1.181 105 V CA -1.049 61.252 62.300 0.003 0.000 1.047 105 V CB 2.000 33.824 31.823 0.003 0.000 1.068 105 V HN 0.832 nan 8.190 nan 0.000 0.441 106 E N 0.981 121.219 120.200 0.063 0.000 2.113 106 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 106 E C -2.230 174.479 176.600 0.182 0.000 0.924 106 E CA -0.599 55.848 56.400 0.078 0.000 0.764 106 E CB 1.443 31.187 29.700 0.074 0.000 1.104 106 E HN 0.759 nan 8.360 nan 0.000 0.406 107 Y N 4.354 124.652 120.300 -0.004 0.000 2.328 107 Y HA 0.230 4.779 4.550 -0.000 0.000 0.336 107 Y C -0.427 175.502 175.900 0.048 0.000 0.960 107 Y CA -1.247 56.892 58.100 0.065 0.000 1.134 107 Y CB 0.758 39.240 38.460 0.038 0.000 1.166 107 Y HN 0.623 nan 8.280 nan 0.000 0.464 108 K N 4.986 125.242 120.400 -0.239 0.000 3.148 108 K HA -0.241 4.079 4.320 -0.000 0.000 0.267 108 K C 1.010 177.524 176.600 -0.143 0.000 0.996 108 K CA 0.897 57.007 56.287 -0.295 0.000 0.737 108 K CB -1.558 30.602 32.500 -0.566 0.000 1.308 108 K HN 1.316 nan 8.250 nan 0.000 0.470 109 G N -0.633 108.134 108.800 -0.056 0.000 2.377 109 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.250 109 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.250 109 G C 0.091 174.972 174.900 -0.031 0.000 1.039 109 G CA 0.703 45.783 45.100 -0.033 0.000 0.625 109 G HN 0.394 nan 8.290 nan 0.000 0.526 110 E N 1.257 121.428 120.200 -0.048 0.000 2.313 110 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 110 E C -0.097 176.486 176.600 -0.028 0.000 1.038 110 E CA 0.031 56.406 56.400 -0.042 0.000 0.863 110 E CB 1.008 30.675 29.700 -0.054 0.000 1.060 110 E HN 0.181 nan 8.360 nan 0.000 0.402 111 T N 3.986 118.512 114.554 -0.047 0.000 2.743 111 T HA 0.349 4.699 4.350 -0.000 0.000 0.293 111 T C 0.028 174.653 174.700 -0.124 0.000 0.945 111 T CA -0.402 61.660 62.100 -0.064 0.000 1.030 111 T CB 0.607 69.441 68.868 -0.057 0.000 0.912 111 T HN 0.136 nan 8.240 nan 0.000 0.483 112 K N 1.653 121.944 120.400 -0.182 0.000 2.443 112 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 112 K C -0.597 175.728 176.600 -0.459 0.000 0.972 112 K CA -1.004 55.069 56.287 -0.357 0.000 0.833 112 K CB 2.118 34.350 32.500 -0.446 0.000 1.317 112 K HN 0.636 nan 8.250 nan 0.000 0.441 113 S N 0.623 115.943 115.700 -0.633 0.000 2.570 113 S HA 0.775 5.245 4.470 -0.000 0.000 0.286 113 S C -1.086 173.040 174.600 -0.790 0.000 1.099 113 S CA -0.782 57.102 58.200 -0.525 0.000 0.913 113 S CB 0.724 63.712 63.200 -0.355 0.000 1.085 113 S HN 0.422 nan 8.310 nan 0.000 0.480 114 F N 0.205 119.987 119.950 -0.281 0.000 2.588 114 F HA 0.526 5.052 4.527 -0.002 0.000 0.310 114 F C -0.838 174.821 175.800 -0.234 0.000 1.082 114 F CA -1.011 56.846 58.000 -0.239 0.000 0.929 114 F CB 1.252 40.160 39.000 -0.154 0.000 1.254 114 F HN 0.566 nan 8.300 nan 0.000 0.455 115 Y N 2.326 122.716 120.300 0.150 0.000 2.309 115 Y HA 0.235 4.786 4.550 0.002 0.000 0.327 115 Y C -1.483 174.450 175.900 0.055 0.000 1.172 115 Y CA -1.768 56.377 58.100 0.075 0.000 1.280 115 Y CB 0.416 38.906 38.460 0.051 0.000 1.234 115 Y HN 0.360 nan 8.280 nan 0.000 0.512 116 P HA -0.271 nan 4.420 nan 0.000 0.218 116 P C 1.170 178.501 177.300 0.052 0.000 1.152 116 P CA 2.236 65.377 63.100 0.068 0.000 0.857 116 P CB 0.256 31.997 31.700 0.067 0.000 0.787 117 E N 0.131 120.384 120.200 0.088 0.000 2.204 117 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 117 E C 1.562 178.193 176.600 0.052 0.000 0.989 117 E CA 1.190 57.623 56.400 0.055 0.000 0.824 117 E CB -0.875 28.849 29.700 0.040 0.000 0.756 117 E HN 0.423 nan 8.360 nan 0.000 0.477 118 E N 1.029 121.287 120.200 0.096 0.000 2.107 118 E HA -0.064 4.285 4.350 -0.000 0.000 0.191 118 E C 2.354 178.928 176.600 -0.043 0.000 0.982 118 E CA 1.029 57.475 56.400 0.076 0.000 0.809 118 E CB 0.056 29.881 29.700 0.210 0.000 0.756 118 E HN 0.089 nan 8.360 nan 0.000 0.459 119 V N 1.215 121.079 119.914 -0.082 0.000 2.295 119 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 119 V C 2.291 178.305 176.094 -0.133 0.000 1.049 119 V CA 1.889 64.082 62.300 -0.179 0.000 1.024 119 V CB -0.517 31.184 31.823 -0.205 0.000 0.648 119 V HN 0.180 nan 8.190 nan 0.000 0.447 120 S N 0.933 116.586 115.700 -0.079 0.000 2.382 120 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 120 S C 2.223 176.795 174.600 -0.046 0.000 1.027 120 S CA 1.670 59.838 58.200 -0.053 0.000 0.991 120 S CB -0.425 62.766 63.200 -0.016 0.000 0.823 120 S HN 0.838 nan 8.310 nan 0.000 0.469 121 S N 1.406 117.084 115.700 -0.037 0.000 2.419 121 S HA -0.044 4.425 4.470 -0.000 0.000 0.233 121 S C 1.787 176.357 174.600 -0.049 0.000 1.016 121 S CA 0.944 59.127 58.200 -0.028 0.000 0.974 121 S CB -0.473 62.722 63.200 -0.008 0.000 0.786 121 S HN 0.391 nan 8.310 nan 0.000 0.492 122 M N 0.954 120.503 119.600 -0.084 0.000 2.099 122 M HA -0.032 4.448 4.480 -0.000 0.000 0.262 122 M C 2.243 178.487 176.300 -0.093 0.000 1.067 122 M CA 1.399 56.633 55.300 -0.111 0.000 1.124 122 M CB -0.504 31.983 32.600 -0.188 0.000 1.353 122 M HN 0.242 nan 8.290 nan 0.000 0.410 123 V N 0.148 120.009 119.914 -0.088 0.000 2.343 123 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 123 V C 2.261 178.331 176.094 -0.040 0.000 1.051 123 V CA 1.289 63.551 62.300 -0.063 0.000 1.036 123 V CB -0.680 31.111 31.823 -0.053 0.000 0.654 123 V HN 0.345 nan 8.190 nan 0.000 0.451 124 L N 0.154 121.357 121.223 -0.034 0.000 2.079 124 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 124 L C 2.591 179.448 176.870 -0.020 0.000 1.081 124 L CA 2.249 57.075 54.840 -0.022 0.000 0.752 124 L CB -1.517 40.532 42.059 -0.017 0.000 0.896 124 L HN 0.356 nan 8.230 nan 0.000 0.433 125 T N -1.321 113.217 114.554 -0.027 0.000 2.777 125 T HA -0.212 4.137 4.350 -0.000 0.000 0.266 125 T C 1.969 176.657 174.700 -0.021 0.000 1.040 125 T CA 1.444 63.531 62.100 -0.022 0.000 1.141 125 T CB -0.040 68.811 68.868 -0.027 0.000 0.868 125 T HN 0.092 nan 8.240 nan 0.000 0.444 126 K N 0.844 121.226 120.400 -0.030 0.000 2.057 126 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 126 K C 2.161 178.754 176.600 -0.013 0.000 1.049 126 K CA 1.181 57.453 56.287 -0.025 0.000 0.931 126 K CB -0.262 32.217 32.500 -0.035 0.000 0.714 126 K HN 0.118 nan 8.250 nan 0.000 0.440 127 M N 0.881 120.474 119.600 -0.012 0.000 2.086 127 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 127 M C 2.105 178.403 176.300 -0.003 0.000 1.067 127 M CA 1.657 56.953 55.300 -0.007 0.000 1.116 127 M CB -0.989 31.606 32.600 -0.008 0.000 1.348 127 M HN 0.189 nan 8.290 nan 0.000 0.407 128 K N 1.002 121.400 120.400 -0.003 0.000 2.044 128 K HA -0.223 4.096 4.320 -0.000 0.000 0.210 128 K C 1.818 178.424 176.600 0.009 0.000 1.049 128 K CA 2.051 58.339 56.287 0.002 0.000 0.927 128 K CB -0.091 32.408 32.500 -0.001 0.000 0.713 128 K HN 0.578 nan 8.250 nan 0.000 0.443 129 E N 0.159 120.363 120.200 0.006 0.000 2.208 129 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 129 E C 2.043 178.656 176.600 0.022 0.000 0.988 129 E CA 0.844 57.251 56.400 0.011 0.000 0.828 129 E CB -0.272 29.430 29.700 0.005 0.000 0.763 129 E HN 0.365 nan 8.360 nan 0.000 0.478 130 I N 1.712 122.294 120.570 0.020 0.000 2.252 130 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 130 I C 2.678 178.829 176.117 0.058 0.000 1.102 130 I CA 1.115 62.433 61.300 0.031 0.000 1.385 130 I CB -0.255 37.752 38.000 0.012 0.000 1.064 130 I HN 0.233 nan 8.210 nan 0.000 0.414 131 A N 0.446 123.292 122.820 0.044 0.000 1.855 131 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 131 A C 2.200 179.848 177.584 0.105 0.000 1.191 131 A CA 1.611 53.689 52.037 0.069 0.000 0.613 131 A CB -0.643 18.377 19.000 0.033 0.000 0.829 131 A HN 0.406 nan 8.150 nan 0.000 0.442 132 E N -0.206 120.030 120.200 0.060 0.000 2.085 132 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 132 E C 2.303 178.929 176.600 0.043 0.000 0.994 132 E CA 1.027 57.453 56.400 0.044 0.000 0.801 132 E CB -0.324 29.390 29.700 0.024 0.000 0.743 132 E HN 0.618 nan 8.360 nan 0.000 0.453 133 A N 0.780 123.632 122.820 0.053 0.000 1.902 133 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 133 A C 2.024 179.638 177.584 0.050 0.000 1.181 133 A CA 1.495 53.558 52.037 0.043 0.000 0.623 133 A CB -0.705 18.324 19.000 0.049 0.000 0.818 133 A HN 0.404 nan 8.150 nan 0.000 0.443 134 Y N 0.390 120.683 120.300 -0.012 0.000 2.130 134 Y HA -0.067 4.482 4.550 -0.001 0.000 0.287 134 Y C 1.973 177.863 175.900 -0.015 0.000 1.124 134 Y CA 1.825 59.917 58.100 -0.014 0.000 1.118 134 Y CB -0.314 38.136 38.460 -0.017 0.000 0.994 134 Y HN 0.171 nan 8.280 nan 0.000 0.497 135 L N -0.114 121.141 121.223 0.054 0.000 2.265 135 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 135 L C 1.718 178.537 176.870 -0.084 0.000 1.117 135 L CA 1.091 55.916 54.840 -0.027 0.000 0.782 135 L CB -1.161 40.944 42.059 0.077 0.000 0.914 135 L HN 0.627 nan 8.230 nan 0.000 0.441 136 G N 1.063 109.826 108.800 -0.062 0.000 2.198 136 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 136 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 136 G C -0.083 174.799 174.900 -0.030 0.000 1.042 136 G CA 0.773 45.840 45.100 -0.055 0.000 0.791 136 G HN 0.403 nan 8.290 nan 0.000 0.502 137 K N -0.379 120.013 120.400 -0.013 0.000 2.587 137 K HA 0.641 4.961 4.320 -0.000 0.000 0.276 137 K C 0.240 176.842 176.600 0.004 0.000 0.956 137 K CA 0.008 56.292 56.287 -0.006 0.000 0.857 137 K CB 0.413 32.909 32.500 -0.007 0.000 1.431 137 K HN 0.492 nan 8.250 nan 0.000 0.420 138 T N 0.272 114.827 114.554 0.003 0.000 2.870 138 T HA 0.394 4.744 4.350 -0.000 0.000 0.300 138 T C 0.090 174.795 174.700 0.007 0.000 0.989 138 T CA -0.715 61.388 62.100 0.006 0.000 1.139 138 T CB 0.570 69.440 68.868 0.004 0.000 0.920 138 T HN 0.227 nan 8.240 nan 0.000 0.537 139 V N 4.251 124.171 119.914 0.010 0.000 2.407 139 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 139 V C 0.864 176.961 176.094 0.005 0.000 1.037 139 V CA -0.275 62.030 62.300 0.009 0.000 0.900 139 V CB 1.058 32.888 31.823 0.012 0.000 0.983 139 V HN 1.183 nan 8.190 nan 0.000 0.459 140 T N 3.234 117.790 114.554 0.003 0.000 3.238 140 T HA 0.127 4.477 4.350 -0.000 0.000 0.242 140 T C 0.608 175.307 174.700 -0.001 0.000 0.980 140 T CA -0.060 62.041 62.100 0.001 0.000 1.235 140 T CB 0.059 68.927 68.868 0.001 0.000 1.069 140 T HN 0.618 nan 8.240 nan 0.000 0.407 141 N N 1.554 120.252 118.700 -0.002 0.000 2.518 141 N HA 0.580 5.320 4.740 -0.000 0.000 0.266 141 N C -0.721 174.785 175.510 -0.008 0.000 1.196 141 N CA -0.070 52.977 53.050 -0.006 0.000 0.947 141 N CB 0.786 39.269 38.487 -0.007 0.000 1.098 141 N HN 0.551 nan 8.380 nan 0.000 0.450 142 A N 0.895 123.708 122.820 -0.011 0.000 2.612 142 A HA 0.647 4.967 4.320 -0.000 0.000 0.293 142 A C -1.508 176.064 177.584 -0.021 0.000 1.075 142 A CA -0.627 51.401 52.037 -0.015 0.000 0.680 142 A CB 1.151 20.144 19.000 -0.012 0.000 1.279 142 A HN 0.383 nan 8.150 nan 0.000 0.411 143 V N 1.181 121.079 119.914 -0.026 0.000 2.448 143 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 143 V C -0.498 175.575 176.094 -0.035 0.000 1.025 143 V CA -0.470 61.810 62.300 -0.034 0.000 0.859 143 V CB 1.531 33.329 31.823 -0.042 0.000 0.988 143 V HN 0.746 nan 8.190 nan 0.000 0.431 144 V N 3.781 123.673 119.914 -0.037 0.000 2.581 144 V HA 0.619 4.739 4.120 -0.000 0.000 0.303 144 V C 0.363 176.420 176.094 -0.061 0.000 1.041 144 V CA -0.537 61.738 62.300 -0.041 0.000 0.907 144 V CB 2.333 34.139 31.823 -0.028 0.000 0.994 144 V HN 0.991 nan 8.190 nan 0.000 0.442 145 T N 1.238 115.745 114.554 -0.077 0.000 2.934 145 T HA 0.814 5.164 4.350 -0.000 0.000 0.283 145 T C -0.640 173.957 174.700 -0.172 0.000 1.005 145 T CA -0.752 61.279 62.100 -0.116 0.000 1.041 145 T CB 1.966 70.769 68.868 -0.109 0.000 1.042 145 T HN 0.522 nan 8.240 nan 0.000 0.505 146 V N 2.200 121.964 119.914 -0.250 0.000 3.048 146 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 146 V C -2.694 173.053 176.094 -0.578 0.000 1.214 146 V CA -2.451 59.578 62.300 -0.453 0.000 0.984 146 V CB 2.759 34.390 31.823 -0.320 0.000 1.054 146 V HN 0.802 nan 8.190 nan 0.000 0.430 147 P HA 0.149 nan 4.420 nan 0.000 0.268 147 P C 0.266 177.173 177.300 -0.655 0.000 1.208 147 P CA 0.485 63.060 63.100 -0.876 0.000 0.777 147 P CB 0.734 31.574 31.700 -1.433 0.000 0.875 148 A N 2.733 125.314 122.820 -0.399 0.000 2.019 148 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 148 A C 1.432 178.983 177.584 -0.055 0.000 1.164 148 A CA 1.583 53.524 52.037 -0.160 0.000 0.644 148 A CB -1.579 17.399 19.000 -0.037 0.000 0.805 148 A HN 0.753 nan 8.150 nan 0.000 0.449 149 Y N -4.004 116.338 120.300 0.070 0.000 2.471 149 Y HA 0.518 5.069 4.550 0.001 0.000 0.286 149 Y C 0.058 176.114 175.900 0.260 0.000 1.188 149 Y CA -1.782 56.397 58.100 0.132 0.000 1.286 149 Y CB -0.707 37.816 38.460 0.105 0.000 1.072 149 Y HN 0.058 nan 8.280 nan 0.000 0.517 150 F N 4.064 123.901 119.950 -0.188 0.000 2.495 150 F HA 0.148 4.674 4.527 -0.001 0.000 0.365 150 F C 0.656 176.448 175.800 -0.012 0.000 1.090 150 F CA -1.438 56.513 58.000 -0.083 0.000 1.235 150 F CB 0.062 38.975 39.000 -0.145 0.000 1.119 150 F HN 0.284 nan 8.300 nan 0.000 0.562 151 N N 1.582 120.331 118.700 0.082 0.000 2.366 151 N HA 0.060 4.800 4.740 -0.000 0.000 0.277 151 N C 0.557 176.086 175.510 0.031 0.000 1.275 151 N CA -0.353 52.725 53.050 0.047 0.000 0.964 151 N CB 0.268 38.763 38.487 0.014 0.000 1.167 151 N HN 0.405 nan 8.380 nan 0.000 0.568 152 D N -0.682 119.731 120.400 0.021 0.000 2.149 152 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 152 D C 1.440 177.741 176.300 0.001 0.000 0.990 152 D CA 1.328 55.337 54.000 0.015 0.000 0.839 152 D CB -0.282 40.525 40.800 0.011 0.000 0.948 152 D HN 0.545 nan 8.370 nan 0.000 0.460 153 S N 0.844 116.532 115.700 -0.020 0.000 2.355 153 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 153 S C 1.989 176.557 174.600 -0.053 0.000 1.031 153 S CA 0.804 58.982 58.200 -0.036 0.000 0.993 153 S CB -0.216 62.957 63.200 -0.045 0.000 0.859 153 S HN 0.351 nan 8.310 nan 0.000 0.453 154 Q N 0.690 120.424 119.800 -0.109 0.000 2.124 154 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 154 Q C 2.384 178.408 176.000 0.040 0.000 0.977 154 Q CA 1.092 56.782 55.803 -0.187 0.000 0.850 154 Q CB -0.165 28.180 28.738 -0.655 0.000 0.901 154 Q HN 0.439 nan 8.270 nan 0.000 0.429 155 R N 0.030 120.583 120.500 0.087 0.000 2.073 155 R HA -0.091 4.248 4.340 -0.000 0.000 0.229 155 R C 2.386 178.718 176.300 0.053 0.000 1.120 155 R CA 0.797 56.963 56.100 0.109 0.000 0.967 155 R CB -0.079 30.269 30.300 0.080 0.000 0.862 155 R HN 0.209 nan 8.270 nan 0.000 0.436 156 Q N 0.605 120.419 119.800 0.023 0.000 2.061 156 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 156 Q C 2.111 178.114 176.000 0.005 0.000 0.984 156 Q CA 2.101 57.908 55.803 0.006 0.000 0.846 156 Q CB -0.247 28.486 28.738 -0.008 0.000 0.902 156 Q HN 0.340 nan 8.270 nan 0.000 0.421 157 A N -0.235 122.587 122.820 0.002 0.000 1.902 157 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 157 A C 2.302 179.902 177.584 0.027 0.000 1.181 157 A CA 2.084 54.123 52.037 0.003 0.000 0.623 157 A CB -0.812 18.185 19.000 -0.006 0.000 0.818 157 A HN 0.452 nan 8.150 nan 0.000 0.443 158 T N -0.455 114.133 114.554 0.057 0.000 2.777 158 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 158 T C 1.975 176.694 174.700 0.032 0.000 1.040 158 T CA 1.550 63.689 62.100 0.065 0.000 1.141 158 T CB -0.153 68.778 68.868 0.104 0.000 0.868 158 T HN 0.606 nan 8.240 nan 0.000 0.444 159 K N 0.842 121.257 120.400 0.024 0.000 2.057 159 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 159 K C 1.720 178.323 176.600 0.006 0.000 1.049 159 K CA 1.587 57.881 56.287 0.011 0.000 0.931 159 K CB -0.121 32.383 32.500 0.007 0.000 0.714 159 K HN 0.172 nan 8.250 nan 0.000 0.440 160 D N 0.578 120.980 120.400 0.004 0.000 2.117 160 D HA -0.131 4.508 4.640 -0.000 0.000 0.197 160 D C 1.831 178.135 176.300 0.006 0.000 0.987 160 D CA 1.356 55.356 54.000 -0.000 0.000 0.829 160 D CB -0.264 40.530 40.800 -0.010 0.000 0.961 160 D HN 0.352 nan 8.370 nan 0.000 0.460 161 A N 0.869 123.696 122.820 0.011 0.000 1.948 161 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 161 A C 2.359 179.947 177.584 0.006 0.000 1.177 161 A CA 2.287 54.332 52.037 0.012 0.000 0.636 161 A CB -1.070 17.939 19.000 0.014 0.000 0.815 161 A HN 0.324 nan 8.150 nan 0.000 0.449 162 G N -0.655 108.148 108.800 0.005 0.000 2.404 162 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 162 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 162 G C 1.780 176.681 174.900 0.001 0.000 1.174 162 G CA 2.035 47.136 45.100 0.001 0.000 0.780 162 G HN 0.699 nan 8.290 nan 0.000 0.537 163 T N 0.423 114.979 114.554 0.003 0.000 2.788 163 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 163 T C 2.481 177.185 174.700 0.007 0.000 1.044 163 T CA 1.328 63.429 62.100 0.003 0.000 1.139 163 T CB -0.404 68.465 68.868 0.002 0.000 0.867 163 T HN 0.565 nan 8.240 nan 0.000 0.454 164 I N -0.494 120.082 120.570 0.010 0.000 3.001 164 I HA 0.369 4.538 4.170 -0.000 0.000 0.268 164 I C 2.232 178.357 176.117 0.014 0.000 1.267 164 I CA 0.772 62.082 61.300 0.016 0.000 1.472 164 I CB -0.447 37.570 38.000 0.027 0.000 1.089 164 I HN 0.255 nan 8.210 nan 0.000 0.468 165 A N 1.252 124.076 122.820 0.007 0.000 2.275 165 A HA 0.467 4.787 4.320 -0.000 0.000 0.212 165 A C 1.779 179.364 177.584 0.002 0.000 1.201 165 A CA 0.454 52.492 52.037 0.002 0.000 0.843 165 A CB -0.648 18.349 19.000 -0.005 0.000 0.873 165 A HN 0.854 nan 8.150 nan 0.000 0.492 166 G N -1.226 107.577 108.800 0.005 0.000 2.147 166 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 166 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 166 G C -0.300 174.601 174.900 0.002 0.000 1.005 166 G CA 0.200 45.303 45.100 0.004 0.000 0.713 166 G HN 0.321 nan 8.290 nan 0.000 0.515 167 L N 0.921 122.144 121.223 0.000 0.000 2.307 167 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 167 L C 0.558 177.427 176.870 -0.002 0.000 1.023 167 L CA -1.036 53.803 54.840 -0.002 0.000 0.810 167 L CB 1.516 43.573 42.059 -0.004 0.000 1.231 167 L HN 0.351 nan 8.230 nan 0.000 0.423 168 N N 3.334 122.032 118.700 -0.003 0.000 2.663 168 N HA 0.089 4.829 4.740 -0.000 0.000 0.250 168 N C -0.773 174.733 175.510 -0.007 0.000 1.129 168 N CA -0.433 52.615 53.050 -0.004 0.000 0.995 168 N CB 0.654 39.139 38.487 -0.004 0.000 1.324 168 N HN 0.329 nan 8.380 nan 0.000 0.512 169 V N 5.347 125.257 119.914 -0.007 0.000 2.416 169 V HA -0.074 4.045 4.120 -0.000 0.000 0.260 169 V C 1.675 177.762 176.094 -0.012 0.000 1.018 169 V CA -0.108 62.186 62.300 -0.010 0.000 1.120 169 V CB 0.277 32.095 31.823 -0.008 0.000 1.081 169 V HN 0.693 nan 8.190 nan 0.000 0.474 170 L N 4.132 125.346 121.223 -0.015 0.000 2.083 170 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 170 L C 1.225 178.084 176.870 -0.019 0.000 1.083 170 L CA 1.575 56.405 54.840 -0.017 0.000 0.752 170 L CB -0.688 41.358 42.059 -0.021 0.000 0.899 170 L HN 0.762 nan 8.230 nan 0.000 0.433 171 R N -1.830 118.656 120.500 -0.023 0.000 2.753 171 R HA 0.357 4.696 4.340 -0.000 0.000 0.272 171 R C -1.892 174.388 176.300 -0.033 0.000 1.034 171 R CA -0.639 55.446 56.100 -0.026 0.000 0.869 171 R CB 0.923 31.204 30.300 -0.031 0.000 1.264 171 R HN -0.219 nan 8.270 nan 0.000 0.481 172 I N 5.356 125.907 120.570 -0.033 0.000 2.355 172 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 172 I C 0.164 176.245 176.117 -0.060 0.000 0.999 172 I CA -0.545 60.730 61.300 -0.042 0.000 1.163 172 I CB 1.044 39.030 38.000 -0.023 0.000 1.316 172 I HN 0.549 nan 8.210 nan 0.000 0.454 173 I N 3.471 123.990 120.570 -0.085 0.000 2.693 173 I HA 0.603 4.773 4.170 -0.000 0.000 0.303 173 I C -0.044 175.988 176.117 -0.142 0.000 1.025 173 I CA -0.898 60.335 61.300 -0.113 0.000 1.086 173 I CB 1.840 39.762 38.000 -0.130 0.000 1.268 173 I HN 0.263 nan 8.210 nan 0.000 0.440 174 N N 3.289 121.892 118.700 -0.162 0.000 2.479 174 N HA 0.043 4.783 4.740 -0.000 0.000 0.257 174 N C 0.581 175.981 175.510 -0.184 0.000 1.232 174 N CA 0.005 52.946 53.050 -0.182 0.000 0.920 174 N CB 0.887 39.278 38.487 -0.161 0.000 1.105 174 N HN 0.702 nan 8.380 nan 0.000 0.444 175 E N 1.511 121.598 120.200 -0.189 0.000 2.077 175 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 175 E C -0.808 175.731 176.600 -0.102 0.000 0.989 175 E CA 1.040 57.354 56.400 -0.144 0.000 0.800 175 E CB -0.584 29.024 29.700 -0.153 0.000 0.746 175 E HN 0.587 nan 8.360 nan 0.000 0.452 176 P HA -0.142 nan 4.420 nan 0.000 0.216 176 P C 1.266 178.521 177.300 -0.075 0.000 1.153 176 P CA 1.442 64.518 63.100 -0.040 0.000 0.848 176 P CB -0.055 31.636 31.700 -0.015 0.000 0.787 177 T N 0.278 114.708 114.554 -0.207 0.000 2.746 177 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 177 T C 2.076 176.579 174.700 -0.329 0.000 1.039 177 T CA 1.742 63.547 62.100 -0.492 0.000 1.142 177 T CB -0.795 67.650 68.868 -0.704 0.000 0.866 177 T HN 0.097 nan 8.240 nan 0.000 0.444 178 A N 1.401 124.104 122.820 -0.195 0.000 1.902 178 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 178 A C 2.637 180.199 177.584 -0.035 0.000 1.181 178 A CA 1.836 53.809 52.037 -0.106 0.000 0.623 178 A CB -1.066 17.885 19.000 -0.083 0.000 0.818 178 A HN 0.508 nan 8.150 nan 0.000 0.443 179 A N -0.207 122.606 122.820 -0.011 0.000 1.933 179 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 179 A C 2.481 180.145 177.584 0.133 0.000 1.175 179 A CA 2.046 54.115 52.037 0.053 0.000 0.628 179 A CB -0.926 18.126 19.000 0.087 0.000 0.814 179 A HN 1.011 nan 8.150 nan 0.000 0.444 180 A N 0.072 122.979 122.820 0.145 0.000 1.873 180 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 180 A C 2.090 179.815 177.584 0.235 0.000 1.186 180 A CA 1.471 53.660 52.037 0.254 0.000 0.616 180 A CB -0.623 18.631 19.000 0.422 0.000 0.823 180 A HN 0.482 nan 8.150 nan 0.000 0.442 181 I N -0.048 120.623 120.570 0.168 0.000 2.335 181 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 181 I C 2.900 179.073 176.117 0.093 0.000 1.129 181 I CA 0.945 62.329 61.300 0.140 0.000 1.402 181 I CB -0.319 37.723 38.000 0.069 0.000 1.069 181 I HN 0.370 nan 8.210 nan 0.000 0.424 182 A N 0.137 122.970 122.820 0.022 0.000 1.933 182 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 182 A C 1.970 179.356 177.584 -0.329 0.000 1.175 182 A CA 1.612 53.560 52.037 -0.148 0.000 0.628 182 A CB -0.790 17.982 19.000 -0.380 0.000 0.814 182 A HN 0.443 nan 8.150 nan 0.000 0.444 183 Y N -1.025 119.239 120.300 -0.059 0.000 2.511 183 Y HA 0.321 4.871 4.550 0.000 0.000 0.279 183 Y C 1.876 177.779 175.900 0.005 0.000 1.157 183 Y CA 0.194 58.263 58.100 -0.053 0.000 1.300 183 Y CB -0.031 38.404 38.460 -0.042 0.000 1.052 183 Y HN 0.466 nan 8.280 nan 0.000 0.529 184 G N 0.190 109.085 108.800 0.159 0.000 2.136 184 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 184 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 184 G C 0.755 175.725 174.900 0.116 0.000 0.989 184 G CA 0.365 45.541 45.100 0.127 0.000 0.682 184 G HN 0.400 nan 8.290 nan 0.000 0.522 185 L N 0.826 122.138 121.223 0.148 0.000 2.675 185 L HA 0.124 4.464 4.340 -0.000 0.000 0.238 185 L C 2.021 178.916 176.870 0.041 0.000 1.155 185 L CA 1.073 55.971 54.840 0.097 0.000 0.881 185 L CB -0.180 41.952 42.059 0.122 0.000 1.008 185 L HN 0.491 nan 8.230 nan 0.000 0.443 186 D N -1.323 119.128 120.400 0.084 0.000 2.369 186 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 186 D C 0.562 176.856 176.300 -0.010 0.000 1.077 186 D CA -0.187 53.824 54.000 0.018 0.000 0.842 186 D CB 0.216 41.154 40.800 0.229 0.000 0.947 186 D HN 0.018 nan 8.370 nan 0.000 0.509 187 K N 1.575 121.979 120.400 0.007 0.000 2.412 187 K HA 0.107 4.427 4.320 -0.000 0.000 0.281 187 K C 0.247 176.830 176.600 -0.028 0.000 1.027 187 K CA 0.026 56.313 56.287 -0.000 0.000 0.989 187 K CB 0.658 33.166 32.500 0.013 0.000 0.935 187 K HN -0.035 nan 8.250 nan 0.000 0.475 188 K N 2.436 122.822 120.400 -0.025 0.000 2.351 188 K HA -0.002 4.318 4.320 -0.000 0.000 0.287 188 K C 0.548 177.128 176.600 -0.032 0.000 1.068 188 K CA -0.026 56.241 56.287 -0.034 0.000 0.998 188 K CB 0.179 32.665 32.500 -0.024 0.000 0.968 188 K HN 0.445 nan 8.250 nan 0.000 0.464 189 V N -0.265 119.622 119.914 -0.045 0.000 3.427 189 V HA 0.272 4.392 4.120 -0.000 0.000 0.305 189 V C 0.814 176.880 176.094 -0.046 0.000 1.412 189 V CA 0.121 62.394 62.300 -0.045 0.000 1.086 189 V CB -0.073 31.716 31.823 -0.057 0.000 0.964 189 V HN 0.916 nan 8.190 nan 0.000 0.439 190 G N -0.037 108.737 108.800 -0.042 0.000 2.272 190 G HA2 0.244 4.204 3.960 -0.000 0.000 0.280 190 G HA3 0.244 4.204 3.960 -0.000 0.000 0.280 190 G C 0.122 174.995 174.900 -0.044 0.000 1.067 190 G CA 0.317 45.394 45.100 -0.037 0.000 0.902 190 G HN 2.113 nan 8.290 nan 0.000 0.500 191 A N -1.336 121.452 122.820 -0.054 0.000 2.567 191 A HA 0.754 5.074 4.320 -0.000 0.000 0.291 191 A C -0.491 177.057 177.584 -0.060 0.000 1.048 191 A CA -0.061 51.941 52.037 -0.059 0.000 0.661 191 A CB 0.712 19.661 19.000 -0.084 0.000 1.288 191 A HN 0.565 nan 8.150 nan 0.000 0.424 192 E N -0.017 120.162 120.200 -0.035 0.000 2.331 192 E HA 0.503 4.853 4.350 -0.000 0.000 0.272 192 E C -0.141 176.481 176.600 0.037 0.000 1.036 192 E CA -0.363 56.036 56.400 -0.002 0.000 0.864 192 E CB 0.805 30.525 29.700 0.032 0.000 1.035 192 E HN 0.528 nan 8.360 nan 0.000 0.408 193 R N 3.008 123.547 120.500 0.065 0.000 2.538 193 R HA 0.284 4.624 4.340 -0.000 0.000 0.292 193 R C -1.449 174.965 176.300 0.190 0.000 1.008 193 R CA -0.476 55.762 56.100 0.231 0.000 0.896 193 R CB 0.845 31.180 30.300 0.058 0.000 1.187 193 R HN 0.460 nan 8.270 nan 0.000 0.440 194 N N 2.385 121.197 118.700 0.187 0.000 2.438 194 N HA 0.400 5.140 4.740 -0.000 0.000 0.282 194 N C -1.293 174.207 175.510 -0.017 0.000 1.037 194 N CA -0.655 52.385 53.050 -0.017 0.000 0.942 194 N CB 2.303 40.700 38.487 -0.149 0.000 1.136 194 N HN 0.164 nan 8.380 nan 0.000 0.481 195 V N 2.412 122.336 119.914 0.017 0.000 2.735 195 V HA 0.424 4.544 4.120 -0.000 0.000 0.310 195 V C -0.523 175.583 176.094 0.020 0.000 1.061 195 V CA -0.885 61.425 62.300 0.016 0.000 0.913 195 V CB 2.015 33.879 31.823 0.068 0.000 1.005 195 V HN 0.504 nan 8.190 nan 0.000 0.428 196 L N 5.081 126.297 121.223 -0.013 0.000 2.305 196 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 196 L C -0.988 175.921 176.870 0.064 0.000 1.013 196 L CA -0.377 54.480 54.840 0.029 0.000 0.819 196 L CB 1.023 43.083 42.059 0.001 0.000 1.227 196 L HN 0.464 nan 8.230 nan 0.000 0.417 197 I N 5.300 125.931 120.570 0.101 0.000 2.312 197 I HA 0.196 4.365 4.170 -0.000 0.000 0.290 197 I C -0.632 175.598 176.117 0.188 0.000 1.008 197 I CA -0.145 61.231 61.300 0.126 0.000 1.226 197 I CB 0.955 39.008 38.000 0.089 0.000 1.371 197 I HN 0.544 nan 8.210 nan 0.000 0.468 198 F N 6.150 126.149 119.950 0.081 0.000 2.308 198 F HA 0.339 4.866 4.527 0.000 0.000 0.370 198 F C -0.056 175.861 175.800 0.194 0.000 1.100 198 F CA -0.510 57.587 58.000 0.162 0.000 1.108 198 F CB 0.490 39.600 39.000 0.182 0.000 1.293 198 F HN 0.375 nan 8.300 nan 0.000 0.478 199 D N 6.281 126.703 120.400 0.038 0.000 2.427 199 D HA 0.253 4.893 4.640 -0.000 0.000 0.226 199 D C -1.509 174.876 176.300 0.142 0.000 1.076 199 D CA -0.245 53.806 54.000 0.086 0.000 0.849 199 D CB 1.239 42.065 40.800 0.043 0.000 1.052 199 D HN 0.498 nan 8.370 nan 0.000 0.515 200 L N 4.758 126.072 121.223 0.153 0.000 2.417 200 L HA 0.642 4.982 4.340 -0.000 0.000 0.259 200 L C 0.363 177.301 176.870 0.114 0.000 1.023 200 L CA -0.311 54.609 54.840 0.133 0.000 0.901 200 L CB 1.160 43.222 42.059 0.005 0.000 1.227 200 L HN 0.399 nan 8.230 nan 0.000 0.454 201 G N 1.734 110.594 108.800 0.102 0.000 2.829 201 G HA2 0.386 4.346 3.960 -0.000 0.000 0.173 201 G HA3 0.386 4.346 3.960 -0.000 0.000 0.173 201 G C 0.762 175.706 174.900 0.074 0.000 1.476 201 G CA 0.046 45.200 45.100 0.090 0.000 1.072 201 G HN 0.609 nan 8.290 nan 0.000 0.577 202 G N -1.002 107.865 108.800 0.112 0.000 2.394 202 G HA2 0.276 4.236 3.960 -0.000 0.000 0.215 202 G HA3 0.276 4.236 3.960 -0.000 0.000 0.215 202 G C 1.213 176.143 174.900 0.049 0.000 1.165 202 G CA 1.526 46.696 45.100 0.118 0.000 0.784 202 G HN 1.117 nan 8.290 nan 0.000 0.535 203 G N -1.048 107.788 108.800 0.059 0.000 3.215 203 G HA2 0.393 4.353 3.960 -0.000 0.000 0.236 203 G HA3 0.393 4.353 3.960 -0.000 0.000 0.236 203 G C 0.324 175.236 174.900 0.020 0.000 1.029 203 G CA 0.890 46.010 45.100 0.032 0.000 0.909 203 G HN 0.711 nan 8.290 nan 0.000 0.543 204 T N -2.161 112.426 114.554 0.054 0.000 2.906 204 T HA 0.696 5.045 4.350 -0.000 0.000 0.295 204 T C -1.711 173.084 174.700 0.157 0.000 1.061 204 T CA -0.964 61.184 62.100 0.080 0.000 1.000 204 T CB 2.740 71.666 68.868 0.096 0.000 1.103 204 T HN 0.099 nan 8.240 nan 0.000 0.486 205 F N 1.825 121.746 119.950 -0.048 0.000 2.499 205 F HA 0.626 5.153 4.527 -0.000 0.000 0.333 205 F C -1.652 174.093 175.800 -0.092 0.000 1.138 205 F CA -1.573 56.366 58.000 -0.102 0.000 0.945 205 F CB 1.258 40.191 39.000 -0.112 0.000 1.181 205 F HN 0.607 nan 8.300 nan 0.000 0.435 206 D N 5.090 125.290 120.400 -0.333 0.000 2.649 206 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 206 D C -1.108 174.907 176.300 -0.475 0.000 1.112 206 D CA -0.171 53.615 54.000 -0.358 0.000 0.850 206 D CB 2.935 43.723 40.800 -0.020 0.000 1.399 206 D HN 0.223 nan 8.370 nan 0.000 0.503 207 V N 1.672 121.326 119.914 -0.434 0.000 2.444 207 V HA 0.479 4.599 4.120 -0.000 0.000 0.294 207 V C -0.243 175.803 176.094 -0.081 0.000 1.022 207 V CA -0.481 61.667 62.300 -0.253 0.000 0.850 207 V CB 1.657 33.325 31.823 -0.260 0.000 0.992 207 V HN 0.486 nan 8.190 nan 0.000 0.426 208 S N 5.672 121.370 115.700 -0.003 0.000 2.500 208 S HA 0.701 5.171 4.470 -0.000 0.000 0.301 208 S C -0.525 174.111 174.600 0.061 0.000 1.092 208 S CA -0.503 57.717 58.200 0.033 0.000 1.030 208 S CB 1.792 65.015 63.200 0.038 0.000 1.031 208 S HN 0.549 nan 8.310 nan 0.000 0.483 209 I N 3.583 124.191 120.570 0.064 0.000 2.390 209 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 209 I C -0.900 175.264 176.117 0.079 0.000 1.016 209 I CA -0.409 60.932 61.300 0.069 0.000 1.151 209 I CB 0.823 38.863 38.000 0.065 0.000 1.293 209 I HN 0.341 nan 8.210 nan 0.000 0.458 210 L N 5.622 126.904 121.223 0.099 0.000 2.344 210 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 210 L C -0.042 176.881 176.870 0.088 0.000 1.035 210 L CA -0.472 54.452 54.840 0.140 0.000 0.807 210 L CB 1.816 44.031 42.059 0.261 0.000 1.237 210 L HN 0.438 nan 8.230 nan 0.000 0.442 211 T N 3.101 117.697 114.554 0.070 0.000 2.809 211 T HA 0.599 4.949 4.350 -0.000 0.000 0.284 211 T C -0.351 174.309 174.700 -0.065 0.000 0.992 211 T CA -0.251 61.858 62.100 0.014 0.000 0.957 211 T CB 0.987 69.869 68.868 0.025 0.000 0.942 211 T HN 0.260 nan 8.240 nan 0.000 0.439 212 I N 2.700 123.181 120.570 -0.148 0.000 2.382 212 I HA 0.609 4.779 4.170 -0.000 0.000 0.286 212 I C 0.345 176.351 176.117 -0.186 0.000 1.002 212 I CA -0.651 60.455 61.300 -0.323 0.000 1.135 212 I CB 1.291 38.964 38.000 -0.545 0.000 1.288 212 I HN 0.709 nan 8.210 nan 0.000 0.448 213 E N 3.348 123.458 120.200 -0.150 0.000 2.216 213 E HA 0.516 4.865 4.350 -0.000 0.000 0.260 213 E C 0.154 176.702 176.600 -0.086 0.000 0.880 213 E CA -0.226 56.121 56.400 -0.089 0.000 0.765 213 E CB 1.144 30.817 29.700 -0.047 0.000 1.174 213 E HN 0.922 nan 8.360 nan 0.000 0.417 214 D N 0.699 121.052 120.400 -0.078 0.000 2.699 214 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 214 D C 1.701 177.964 176.300 -0.061 0.000 1.136 214 D CA 1.859 55.824 54.000 -0.057 0.000 0.668 214 D CB -2.057 38.723 40.800 -0.033 0.000 1.060 214 D HN 2.286 nan 8.370 nan 0.000 0.429 215 G N -2.760 105.976 108.800 -0.106 0.000 2.220 215 G HA2 0.197 4.157 3.960 -0.000 0.000 0.269 215 G HA3 0.197 4.157 3.960 -0.000 0.000 0.269 215 G C 1.134 175.989 174.900 -0.075 0.000 0.977 215 G CA 1.631 46.677 45.100 -0.091 0.000 0.634 215 G HN 2.529 nan 8.290 nan 0.000 0.539 216 I N 0.063 120.581 120.570 -0.088 0.000 2.365 216 I HA 0.814 4.984 4.170 -0.000 0.000 0.291 216 I C 0.371 176.446 176.117 -0.070 0.000 1.004 216 I CA -1.254 60.050 61.300 0.006 0.000 1.311 216 I CB 0.136 38.147 38.000 0.018 0.000 1.401 216 I HN 0.181 nan 8.210 nan 0.000 0.491 217 F N 3.375 123.333 119.950 0.013 0.000 2.379 217 F HA 0.654 5.181 4.527 0.000 0.000 0.332 217 F C 0.720 176.531 175.800 0.017 0.000 1.096 217 F CA -0.336 57.674 58.000 0.016 0.000 1.105 217 F CB 1.499 40.507 39.000 0.014 0.000 1.189 217 F HN 0.697 nan 8.300 nan 0.000 0.515 218 E N 2.106 122.423 120.200 0.196 0.000 2.343 218 E HA 0.329 4.678 4.350 -0.000 0.000 0.260 218 E C -1.798 174.874 176.600 0.121 0.000 0.908 218 E CA -0.462 56.011 56.400 0.122 0.000 0.814 218 E CB 1.510 31.251 29.700 0.068 0.000 1.302 218 E HN 0.410 nan 8.360 nan 0.000 0.408 219 V N 6.226 126.207 119.914 0.111 0.000 2.390 219 V HA 0.051 4.170 4.120 -0.000 0.000 0.260 219 V C 1.353 177.490 176.094 0.072 0.000 1.043 219 V CA 0.259 62.615 62.300 0.093 0.000 1.047 219 V CB 0.558 32.425 31.823 0.074 0.000 1.066 219 V HN 0.673 nan 8.190 nan 0.000 0.481 220 K N 2.098 122.538 120.400 0.067 0.000 2.228 220 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 220 K C 0.815 177.444 176.600 0.049 0.000 1.051 220 K CA 0.677 56.996 56.287 0.053 0.000 0.960 220 K CB 0.316 32.844 32.500 0.047 0.000 0.743 220 K HN 0.634 nan 8.250 nan 0.000 0.458 221 S N -0.489 115.242 115.700 0.051 0.000 2.595 221 S HA 0.277 4.746 4.470 -0.000 0.000 0.270 221 S C -1.635 172.990 174.600 0.042 0.000 1.145 221 S CA -0.774 57.452 58.200 0.044 0.000 0.825 221 S CB 1.769 64.993 63.200 0.041 0.000 1.107 221 S HN 0.220 nan 8.310 nan 0.000 0.461 222 T N -0.053 114.517 114.554 0.028 0.000 2.889 222 T HA 0.949 5.299 4.350 -0.000 0.000 0.315 222 T C -0.528 174.151 174.700 -0.036 0.000 1.291 222 T CA -0.151 61.956 62.100 0.011 0.000 1.028 222 T CB 1.067 69.971 68.868 0.060 0.000 1.235 222 T HN 1.727 nan 8.240 nan 0.000 0.491 223 A N -0.119 122.642 122.820 -0.099 0.000 2.511 223 A HA 1.053 5.373 4.320 -0.000 0.000 0.293 223 A C 0.061 177.477 177.584 -0.279 0.000 1.098 223 A CA -0.064 51.885 52.037 -0.147 0.000 0.643 223 A CB 0.833 19.771 19.000 -0.103 0.000 1.302 223 A HN 2.540 nan 8.150 nan 0.000 0.446 224 G N -0.751 107.877 108.800 -0.285 0.000 2.291 224 G HA2 0.485 4.445 3.960 -0.000 0.000 0.249 224 G HA3 0.485 4.445 3.960 -0.000 0.000 0.249 224 G C -2.220 172.597 174.900 -0.139 0.000 1.340 224 G CA 0.324 45.170 45.100 -0.423 0.000 1.017 224 G HN 1.410 nan 8.290 nan 0.000 0.470 225 D N -0.489 119.890 120.400 -0.035 0.000 2.764 225 D HA 0.498 5.138 4.640 -0.000 0.000 0.227 225 D C 1.463 177.795 176.300 0.053 0.000 1.347 225 D CA 0.471 54.506 54.000 0.060 0.000 0.953 225 D CB 1.371 42.268 40.800 0.163 0.000 1.476 225 D HN 0.716 nan 8.370 nan 0.000 0.585 226 T N -0.055 114.501 114.554 0.003 0.000 3.098 226 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 226 T C 0.795 175.362 174.700 -0.222 0.000 1.145 226 T CA 0.935 62.993 62.100 -0.071 0.000 1.092 226 T CB -0.173 68.642 68.868 -0.089 0.000 0.908 226 T HN 0.449 nan 8.240 nan 0.000 0.526 227 H N 0.170 119.263 119.070 0.039 0.000 2.587 227 H HA 0.469 5.025 4.556 -0.000 0.000 0.245 227 H C -0.586 174.745 175.328 0.004 0.000 1.238 227 H CA -0.420 55.639 56.048 0.020 0.000 0.963 227 H CB 0.390 30.146 29.762 -0.011 0.000 1.904 227 H HN 0.271 nan 8.280 nan 0.000 0.584 228 L N 0.705 121.972 121.223 0.074 0.000 2.470 228 L HA 0.641 4.980 4.340 -0.000 0.000 0.268 228 L C -0.779 176.055 176.870 -0.060 0.000 0.964 228 L CA -0.214 54.633 54.840 0.012 0.000 0.839 228 L CB 1.868 43.975 42.059 0.080 0.000 1.276 228 L HN 0.475 nan 8.230 nan 0.000 0.403 229 G N 1.822 110.477 108.800 -0.242 0.000 2.489 229 G HA2 0.351 4.311 3.960 -0.000 0.000 0.305 229 G HA3 0.351 4.311 3.960 -0.000 0.000 0.305 229 G C 0.409 174.923 174.900 -0.643 0.000 1.311 229 G CA 0.039 44.964 45.100 -0.292 0.000 0.813 229 G HN 0.686 nan 8.290 nan 0.000 0.480 230 G N -0.463 108.116 108.800 -0.369 0.000 2.475 230 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 230 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 230 G C 1.217 176.004 174.900 -0.189 0.000 1.125 230 G CA 1.674 46.612 45.100 -0.269 0.000 0.755 230 G HN 0.661 nan 8.290 nan 0.000 0.565 231 E N 0.564 120.685 120.200 -0.131 0.000 2.153 231 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 231 E C 2.022 178.585 176.600 -0.061 0.000 0.988 231 E CA 1.220 57.595 56.400 -0.041 0.000 0.811 231 E CB -0.132 29.563 29.700 -0.008 0.000 0.746 231 E HN 0.483 nan 8.360 nan 0.000 0.466 232 D N 0.040 120.322 120.400 -0.196 0.000 2.178 232 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 232 D C 1.424 177.743 176.300 0.033 0.000 0.974 232 D CA 0.798 54.724 54.000 -0.122 0.000 0.841 232 D CB -0.071 40.622 40.800 -0.179 0.000 0.953 232 D HN 0.113 nan 8.370 nan 0.000 0.478 233 F N 1.371 121.372 119.950 0.084 0.000 2.163 233 F HA -0.051 4.476 4.527 0.000 0.000 0.297 233 F C 2.002 177.894 175.800 0.153 0.000 1.094 233 F CA 0.549 58.606 58.000 0.095 0.000 1.290 233 F CB -0.913 38.240 39.000 0.255 0.000 1.017 233 F HN -0.090 nan 8.300 nan 0.000 0.483 234 D N 0.234 120.825 120.400 0.318 0.000 2.104 234 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 234 D C 1.909 178.330 176.300 0.201 0.000 0.994 234 D CA 1.123 55.278 54.000 0.258 0.000 0.830 234 D CB -0.630 40.279 40.800 0.181 0.000 0.959 234 D HN 0.178 nan 8.370 nan 0.000 0.452 235 N N 1.006 119.790 118.700 0.139 0.000 2.060 235 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 235 N C 1.773 177.346 175.510 0.106 0.000 1.028 235 N CA 0.836 53.948 53.050 0.103 0.000 0.861 235 N CB -0.233 38.288 38.487 0.058 0.000 1.029 235 N HN 0.192 nan 8.380 nan 0.000 0.428 236 R N 0.610 121.166 120.500 0.094 0.000 2.105 236 R HA -0.010 4.329 4.340 -0.000 0.000 0.239 236 R C 2.229 178.574 176.300 0.074 0.000 1.135 236 R CA 0.906 57.035 56.100 0.047 0.000 0.967 236 R CB -0.561 29.723 30.300 -0.025 0.000 0.861 236 R HN 0.430 nan 8.270 nan 0.000 0.442 237 M N -0.120 119.569 119.600 0.149 0.000 2.132 237 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 237 M C 2.373 178.840 176.300 0.277 0.000 1.065 237 M CA 1.216 56.630 55.300 0.192 0.000 1.122 237 M CB -0.301 32.512 32.600 0.355 0.000 1.365 237 M HN -0.134 nan 8.290 nan 0.000 0.411 238 V N 1.247 121.330 119.914 0.282 0.000 2.255 238 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 238 V C 1.911 178.129 176.094 0.205 0.000 1.051 238 V CA 2.086 64.554 62.300 0.280 0.000 1.018 238 V CB -0.970 30.964 31.823 0.185 0.000 0.641 238 V HN 0.465 nan 8.190 nan 0.000 0.445 239 N N -0.305 118.474 118.700 0.132 0.000 2.149 239 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 239 N C 1.753 177.311 175.510 0.080 0.000 1.019 239 N CA 1.806 54.907 53.050 0.085 0.000 0.857 239 N CB -0.625 37.895 38.487 0.056 0.000 0.997 239 N HN 0.775 nan 8.380 nan 0.000 0.426 240 H N -0.353 118.694 119.070 -0.037 0.000 2.321 240 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 240 H C 1.435 176.712 175.328 -0.085 0.000 1.087 240 H CA 1.654 57.616 56.048 -0.143 0.000 1.319 240 H CB -0.410 29.152 29.762 -0.333 0.000 1.379 240 H HN 0.114 nan 8.280 nan 0.000 0.501 241 F N -0.065 119.915 119.950 0.050 0.000 2.325 241 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 241 F C 2.434 178.289 175.800 0.093 0.000 1.090 241 F CA 0.665 58.743 58.000 0.131 0.000 1.392 241 F CB -0.419 38.818 39.000 0.395 0.000 1.053 241 F HN 0.217 nan 8.300 nan 0.000 0.521 242 I N -0.278 120.403 120.570 0.186 0.000 2.179 242 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 242 I C 2.641 178.793 176.117 0.058 0.000 1.088 242 I CA 1.295 62.630 61.300 0.059 0.000 1.357 242 I CB -0.702 37.309 38.000 0.019 0.000 1.051 242 I HN 0.091 nan 8.210 nan 0.000 0.409 243 A N 0.079 122.914 122.820 0.026 0.000 1.908 243 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 243 A C 2.304 179.896 177.584 0.013 0.000 1.181 243 A CA 2.063 54.101 52.037 0.002 0.000 0.627 243 A CB -0.680 18.304 19.000 -0.027 0.000 0.818 243 A HN 0.514 nan 8.150 nan 0.000 0.445 244 E N -1.638 118.573 120.200 0.019 0.000 2.106 244 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 244 E C 1.744 178.438 176.600 0.158 0.000 0.984 244 E CA 1.052 57.510 56.400 0.096 0.000 0.806 244 E CB -0.205 29.609 29.700 0.190 0.000 0.750 244 E HN 0.621 nan 8.360 nan 0.000 0.458 245 F N 1.610 121.549 119.950 -0.019 0.000 2.146 245 F HA -0.103 4.424 4.527 0.000 0.000 0.298 245 F C 2.342 178.113 175.800 -0.048 0.000 1.096 245 F CA 1.561 59.466 58.000 -0.158 0.000 1.275 245 F CB 0.001 38.697 39.000 -0.507 0.000 1.008 245 F HN -0.144 nan 8.300 nan 0.000 0.480 246 K N 0.015 120.488 120.400 0.121 0.000 2.097 246 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 246 K C 2.441 179.027 176.600 -0.023 0.000 1.049 246 K CA 1.100 57.418 56.287 0.053 0.000 0.933 246 K CB -0.178 32.345 32.500 0.039 0.000 0.717 246 K HN 0.160 nan 8.250 nan 0.000 0.442 247 R N 0.477 120.957 120.500 -0.034 0.000 2.092 247 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 247 R C 1.852 178.077 176.300 -0.126 0.000 1.119 247 R CA 1.401 57.468 56.100 -0.056 0.000 0.970 247 R CB 0.108 30.390 30.300 -0.031 0.000 0.864 247 R HN 0.071 nan 8.270 nan 0.000 0.440 248 K N -1.578 118.683 120.400 -0.233 0.000 2.323 248 K HA -0.018 4.301 4.320 -0.000 0.000 0.197 248 K C 0.446 176.604 176.600 -0.737 0.000 1.043 248 K CA 0.771 56.778 56.287 -0.466 0.000 0.997 248 K CB 0.393 32.562 32.500 -0.552 0.000 0.807 248 K HN 0.304 nan 8.250 nan 0.000 0.497 249 H N -1.599 117.306 119.070 -0.275 0.000 3.398 249 H HA 0.194 4.750 4.556 -0.000 0.000 0.260 249 H C 0.072 175.333 175.328 -0.112 0.000 1.189 249 H CA 0.478 56.371 56.048 -0.259 0.000 1.145 249 H CB 1.429 30.875 29.762 -0.526 0.000 1.599 249 H HN 0.030 nan 8.280 nan 0.000 0.615 250 K N 1.167 121.564 120.400 -0.005 0.000 3.020 250 K HA -0.296 4.024 4.320 -0.000 0.000 0.266 250 K C -0.022 176.622 176.600 0.074 0.000 1.067 250 K CA 1.660 57.963 56.287 0.027 0.000 0.780 250 K CB -2.840 29.673 32.500 0.022 0.000 1.220 250 K HN 0.488 nan 8.250 nan 0.000 0.483 251 K N 0.950 121.420 120.400 0.116 0.000 2.535 251 K HA 0.233 4.553 4.320 -0.000 0.000 0.253 251 K C -1.125 175.505 176.600 0.049 0.000 0.953 251 K CA -0.671 55.705 56.287 0.148 0.000 0.863 251 K CB 1.496 34.187 32.500 0.318 0.000 1.111 251 K HN 0.427 nan 8.250 nan 0.000 0.431 252 D N 4.705 125.079 120.400 -0.044 0.000 2.339 252 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 252 D C 0.758 176.847 176.300 -0.352 0.000 1.214 252 D CA -0.160 53.768 54.000 -0.120 0.000 0.877 252 D CB 0.821 41.586 40.800 -0.058 0.000 1.111 252 D HN 0.631 nan 8.370 nan 0.000 0.478 253 I N 1.050 121.335 120.570 -0.476 0.000 3.812 253 I HA 0.002 4.172 4.170 -0.000 0.000 0.320 253 I C 1.381 177.305 176.117 -0.320 0.000 1.276 253 I CA -0.457 60.417 61.300 -0.710 0.000 1.164 253 I CB 0.177 37.675 38.000 -0.835 0.000 1.009 253 I HN 0.049 nan 8.210 nan 0.000 0.431 254 S N 2.555 118.142 115.700 -0.188 0.000 2.374 254 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 254 S C 1.768 176.340 174.600 -0.046 0.000 1.037 254 S CA 2.401 60.549 58.200 -0.087 0.000 1.024 254 S CB -0.345 62.826 63.200 -0.049 0.000 0.861 254 S HN 0.766 nan 8.310 nan 0.000 0.456 255 E N 2.316 122.495 120.200 -0.035 0.000 2.077 255 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 255 E C 0.826 177.450 176.600 0.040 0.000 0.989 255 E CA 0.660 57.070 56.400 0.016 0.000 0.800 255 E CB -0.691 29.033 29.700 0.039 0.000 0.746 255 E HN 0.344 nan 8.360 nan 0.000 0.452 256 N N 1.550 120.282 118.700 0.054 0.000 2.400 256 N HA -0.024 4.716 4.740 -0.000 0.000 0.278 256 N C -0.084 175.455 175.510 0.048 0.000 1.247 256 N CA 0.149 53.256 53.050 0.094 0.000 0.970 256 N CB 0.400 39.013 38.487 0.210 0.000 1.312 256 N HN 0.146 nan 8.380 nan 0.000 0.488 257 K N 2.403 122.836 120.400 0.054 0.000 2.209 257 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 257 K C 1.761 178.393 176.600 0.054 0.000 1.048 257 K CA 0.870 57.189 56.287 0.054 0.000 0.940 257 K CB 0.242 32.782 32.500 0.066 0.000 0.729 257 K HN 0.461 nan 8.250 nan 0.000 0.451 258 R N 0.760 121.292 120.500 0.054 0.000 2.075 258 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 258 R C 2.190 178.511 176.300 0.034 0.000 1.114 258 R CA 1.162 57.291 56.100 0.048 0.000 0.972 258 R CB -0.135 30.193 30.300 0.047 0.000 0.869 258 R HN 0.171 nan 8.270 nan 0.000 0.437 259 A N 0.572 123.408 122.820 0.027 0.000 1.877 259 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 259 A C 2.245 179.809 177.584 -0.034 0.000 1.186 259 A CA 1.657 53.684 52.037 -0.016 0.000 0.620 259 A CB -0.661 18.312 19.000 -0.046 0.000 0.822 259 A HN 0.213 nan 8.150 nan 0.000 0.443 260 V N -0.221 119.680 119.914 -0.022 0.000 2.295 260 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 260 V C 2.634 178.748 176.094 0.033 0.000 1.049 260 V CA 2.292 64.591 62.300 -0.001 0.000 1.024 260 V CB -0.800 31.029 31.823 0.010 0.000 0.648 260 V HN 0.522 nan 8.190 nan 0.000 0.447 261 R N -0.539 119.986 120.500 0.041 0.000 2.096 261 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 261 R C 2.572 178.897 176.300 0.041 0.000 1.127 261 R CA 1.257 57.387 56.100 0.050 0.000 0.968 261 R CB -0.178 30.158 30.300 0.060 0.000 0.861 261 R HN 0.468 nan 8.270 nan 0.000 0.440 262 R N -0.064 120.456 120.500 0.034 0.000 2.115 262 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 262 R C 2.171 178.495 176.300 0.040 0.000 1.100 262 R CA 0.720 56.839 56.100 0.032 0.000 0.980 262 R CB -0.295 30.024 30.300 0.031 0.000 0.875 262 R HN 0.132 nan 8.270 nan 0.000 0.445 263 L N 1.355 122.605 121.223 0.047 0.000 2.027 263 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 263 L C 2.491 179.419 176.870 0.097 0.000 1.074 263 L CA 1.678 56.564 54.840 0.076 0.000 0.745 263 L CB -0.453 41.655 42.059 0.082 0.000 0.898 263 L HN -0.012 nan 8.230 nan 0.000 0.433 264 R N -1.316 119.240 120.500 0.093 0.000 2.091 264 R HA -0.166 4.173 4.340 -0.000 0.000 0.238 264 R C 1.985 178.334 176.300 0.082 0.000 1.136 264 R CA 1.984 58.147 56.100 0.104 0.000 0.959 264 R CB -0.387 29.964 30.300 0.085 0.000 0.856 264 R HN 0.397 nan 8.270 nan 0.000 0.437 265 T N 0.441 115.026 114.554 0.051 0.000 2.788 265 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 265 T C 1.723 176.441 174.700 0.030 0.000 1.044 265 T CA 1.295 63.413 62.100 0.030 0.000 1.139 265 T CB -0.177 68.698 68.868 0.011 0.000 0.867 265 T HN 0.457 nan 8.240 nan 0.000 0.454 266 A N 0.311 123.148 122.820 0.029 0.000 1.930 266 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 266 A C 2.665 180.263 177.584 0.024 0.000 1.175 266 A CA 1.215 53.254 52.037 0.002 0.000 0.627 266 A CB -1.165 17.819 19.000 -0.026 0.000 0.815 266 A HN 0.617 nan 8.150 nan 0.000 0.443 267 C N -0.943 118.409 119.300 0.087 0.000 2.453 267 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 267 C C 2.678 177.745 174.990 0.128 0.000 1.262 267 C CA 1.115 60.232 59.018 0.164 0.000 1.718 267 C CB -0.859 27.043 27.740 0.269 0.000 2.031 267 C HN 0.685 nan 8.230 nan 0.000 0.480 268 E N 1.050 121.316 120.200 0.109 0.000 2.118 268 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 268 E C 2.351 178.978 176.600 0.045 0.000 0.992 268 E CA 1.164 57.621 56.400 0.095 0.000 0.804 268 E CB -0.354 29.400 29.700 0.089 0.000 0.741 268 E HN 0.575 nan 8.360 nan 0.000 0.458 269 R N -0.211 120.304 120.500 0.024 0.000 2.075 269 R HA -0.062 4.277 4.340 -0.000 0.000 0.232 269 R C 2.321 178.603 176.300 -0.031 0.000 1.126 269 R CA 1.186 57.281 56.100 -0.008 0.000 0.963 269 R CB -0.207 30.084 30.300 -0.015 0.000 0.858 269 R HN 0.137 nan 8.270 nan 0.000 0.435 270 A N 1.454 124.260 122.820 -0.024 0.000 1.902 270 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 270 A C 2.063 179.575 177.584 -0.121 0.000 1.181 270 A CA 1.625 53.634 52.037 -0.048 0.000 0.623 270 A CB -0.498 18.505 19.000 0.004 0.000 0.818 270 A HN 0.368 nan 8.150 nan 0.000 0.443 271 K N -0.240 120.084 120.400 -0.126 0.000 2.032 271 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 271 K C 2.250 178.705 176.600 -0.242 0.000 1.048 271 K CA 1.599 57.706 56.287 -0.300 0.000 0.927 271 K CB -0.239 32.220 32.500 -0.069 0.000 0.712 271 K HN 0.468 nan 8.250 nan 0.000 0.441 272 R N -0.186 120.248 120.500 -0.109 0.000 2.091 272 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 272 R C 2.370 178.610 176.300 -0.100 0.000 1.136 272 R CA 1.921 57.971 56.100 -0.084 0.000 0.959 272 R CB -0.575 29.692 30.300 -0.055 0.000 0.856 272 R HN 0.284 nan 8.270 nan 0.000 0.437 273 T N 1.588 116.081 114.554 -0.102 0.000 2.788 273 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 273 T C 1.645 176.279 174.700 -0.111 0.000 1.044 273 T CA 0.817 62.863 62.100 -0.090 0.000 1.139 273 T CB -0.108 68.713 68.868 -0.078 0.000 0.867 273 T HN -0.008 nan 8.240 nan 0.000 0.454 274 L N 1.327 122.443 121.223 -0.179 0.000 2.265 274 L HA 0.049 4.389 4.340 -0.000 0.000 0.215 274 L C 2.469 179.251 176.870 -0.147 0.000 1.117 274 L CA 1.266 55.983 54.840 -0.206 0.000 0.782 274 L CB -1.072 40.725 42.059 -0.438 0.000 0.914 274 L HN 0.162 nan 8.230 nan 0.000 0.441 275 S N -2.148 113.472 115.700 -0.132 0.000 2.515 275 S HA -0.071 4.398 4.470 -0.000 0.000 0.231 275 S C 2.056 176.625 174.600 -0.051 0.000 0.987 275 S CA 1.065 59.220 58.200 -0.075 0.000 0.936 275 S CB 0.046 63.210 63.200 -0.061 0.000 0.766 275 S HN 0.511 nan 8.310 nan 0.000 0.528 276 S N -0.492 115.176 115.700 -0.054 0.000 2.670 276 S HA 0.320 4.790 4.470 -0.000 0.000 0.241 276 S C 0.609 175.189 174.600 -0.034 0.000 1.077 276 S CA -0.305 57.873 58.200 -0.038 0.000 0.899 276 S CB 0.270 63.448 63.200 -0.036 0.000 0.835 276 S HN 0.298 nan 8.310 nan 0.000 0.481 277 S N 0.966 116.641 115.700 -0.041 0.000 2.747 277 S HA 0.409 4.879 4.470 -0.000 0.000 0.300 277 S C 0.942 175.525 174.600 -0.028 0.000 1.121 277 S CA -0.075 58.106 58.200 -0.032 0.000 0.995 277 S CB 1.582 64.762 63.200 -0.034 0.000 1.113 277 S HN 0.558 nan 8.310 nan 0.000 0.547 278 T N -1.501 113.044 114.554 -0.015 0.000 3.065 278 T HA 0.187 4.537 4.350 -0.000 0.000 0.252 278 T C 0.235 174.936 174.700 0.001 0.000 1.099 278 T CA 0.046 62.145 62.100 -0.003 0.000 1.063 278 T CB -0.414 68.456 68.868 0.004 0.000 0.948 278 T HN 0.727 nan 8.240 nan 0.000 0.506 279 Q N -0.492 119.302 119.800 -0.009 0.000 2.594 279 Q HA 0.688 5.028 4.340 -0.000 0.000 0.278 279 Q C -2.158 173.832 176.000 -0.017 0.000 0.961 279 Q CA -1.393 54.408 55.803 -0.002 0.000 0.844 279 Q CB 1.249 29.996 28.738 0.015 0.000 1.475 279 Q HN 0.197 nan 8.270 nan 0.000 0.389 280 A N 0.989 123.801 122.820 -0.012 0.000 2.515 280 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 280 A C -0.884 176.684 177.584 -0.027 0.000 1.094 280 A CA -0.237 51.781 52.037 -0.030 0.000 0.718 280 A CB 2.045 21.015 19.000 -0.048 0.000 1.307 280 A HN 1.030 nan 8.150 nan 0.000 0.408 281 S N 0.641 116.302 115.700 -0.065 0.000 2.549 281 S HA 0.761 5.231 4.470 -0.000 0.000 0.297 281 S C -0.491 174.010 174.600 -0.164 0.000 1.115 281 S CA -0.599 57.536 58.200 -0.108 0.000 1.059 281 S CB 1.026 64.151 63.200 -0.126 0.000 1.046 281 S HN 0.515 nan 8.310 nan 0.000 0.506 282 I N 2.268 122.687 120.570 -0.252 0.000 2.354 282 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 282 I C 0.092 176.000 176.117 -0.348 0.000 1.007 282 I CA -0.047 61.057 61.300 -0.327 0.000 1.167 282 I CB 1.020 38.667 38.000 -0.588 0.000 1.320 282 I HN 0.858 nan 8.210 nan 0.000 0.458 283 E N 8.399 128.415 120.200 -0.305 0.000 2.255 283 E HA 0.452 4.802 4.350 -0.000 0.000 0.245 283 E C -1.337 175.172 176.600 -0.153 0.000 0.909 283 E CA -0.407 55.724 56.400 -0.449 0.000 0.747 283 E CB 1.219 30.560 29.700 -0.599 0.000 1.215 283 E HN 0.519 nan 8.360 nan 0.000 0.424 284 I N 3.514 124.146 120.570 0.103 0.000 2.410 284 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 284 I C -0.172 176.154 176.117 0.350 0.000 1.009 284 I CA -0.885 60.534 61.300 0.199 0.000 1.111 284 I CB 1.596 39.708 38.000 0.187 0.000 1.262 284 I HN 0.200 nan 8.210 nan 0.000 0.443 285 D N 5.572 126.130 120.400 0.265 0.000 2.390 285 D HA 0.081 4.721 4.640 -0.000 0.000 0.249 285 D C 0.412 176.792 176.300 0.134 0.000 1.144 285 D CA 0.499 54.627 54.000 0.214 0.000 0.880 285 D CB 1.111 42.002 40.800 0.152 0.000 1.182 285 D HN 0.762 nan 8.370 nan 0.000 0.451 286 S N 1.131 116.893 115.700 0.102 0.000 3.242 286 S HA -0.251 4.219 4.470 -0.000 0.000 0.357 286 S C 0.790 175.435 174.600 0.075 0.000 0.897 286 S CA 0.009 58.252 58.200 0.072 0.000 1.349 286 S CB -1.325 61.896 63.200 0.034 0.000 0.981 286 S HN 0.487 nan 8.310 nan 0.000 0.558 287 L N 1.250 122.530 121.223 0.095 0.000 2.068 287 L HA 0.379 4.719 4.340 -0.000 0.000 0.204 287 L C 0.658 177.532 176.870 0.007 0.000 1.076 287 L CA 1.584 56.429 54.840 0.009 0.000 0.753 287 L CB -0.058 41.936 42.059 -0.110 0.000 0.910 287 L HN 0.826 nan 8.230 nan 0.000 0.439 288 Y N 0.432 120.636 120.300 -0.160 0.000 2.361 288 Y HA 0.395 4.945 4.550 -0.000 0.000 0.337 288 Y C 0.629 176.523 175.900 -0.010 0.000 0.965 288 Y CA -1.178 56.851 58.100 -0.119 0.000 1.091 288 Y CB 1.040 39.388 38.460 -0.186 0.000 1.182 288 Y HN 0.498 nan 8.280 nan 0.000 0.450 289 E N 2.495 122.515 120.200 -0.301 0.000 3.213 289 E HA -0.300 4.050 4.350 -0.000 0.000 0.374 289 E C 0.422 176.974 176.600 -0.081 0.000 1.500 289 E CA 1.453 57.717 56.400 -0.228 0.000 1.497 289 E CB -1.353 28.216 29.700 -0.218 0.000 1.692 289 E HN 0.888 nan 8.360 nan 0.000 0.494 290 G N 0.621 109.392 108.800 -0.047 0.000 3.774 290 G HA2 0.453 4.413 3.960 -0.000 0.000 0.287 290 G HA3 0.453 4.413 3.960 -0.000 0.000 0.287 290 G C -0.006 174.888 174.900 -0.010 0.000 1.030 290 G CA -0.306 44.781 45.100 -0.023 0.000 0.824 290 G HN 0.183 nan 8.290 nan 0.000 0.518 291 I N 2.074 122.656 120.570 0.020 0.000 2.337 291 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 291 I C -0.633 175.541 176.117 0.095 0.000 1.046 291 I CA -0.661 60.641 61.300 0.003 0.000 1.324 291 I CB 1.079 39.038 38.000 -0.068 0.000 1.409 291 I HN -0.020 nan 8.210 nan 0.000 0.494 292 D N 6.543 126.954 120.400 0.018 0.000 2.308 292 D HA 0.098 4.738 4.640 -0.000 0.000 0.251 292 D C -0.514 175.933 176.300 0.245 0.000 1.127 292 D CA 0.011 54.033 54.000 0.038 0.000 0.876 292 D CB 1.553 42.156 40.800 -0.329 0.000 1.176 292 D HN 0.200 nan 8.370 nan 0.000 0.446 293 F N 3.912 124.027 119.950 0.275 0.000 2.335 293 F HA 0.187 4.713 4.527 -0.000 0.000 0.365 293 F C -1.181 174.922 175.800 0.505 0.000 1.122 293 F CA -1.024 57.206 58.000 0.383 0.000 1.151 293 F CB -0.105 39.099 39.000 0.341 0.000 1.282 293 F HN 0.137 nan 8.300 nan 0.000 0.513 294 Y N 3.938 124.233 120.300 -0.009 0.000 2.334 294 Y HA 0.558 5.108 4.550 -0.000 0.000 0.336 294 Y C 0.580 176.317 175.900 -0.272 0.000 0.960 294 Y CA -0.953 57.056 58.100 -0.151 0.000 1.164 294 Y CB 1.476 39.922 38.460 -0.024 0.000 1.155 294 Y HN 0.577 nan 8.280 nan 0.000 0.478 295 T N 1.052 115.433 114.554 -0.289 0.000 2.649 295 T HA 0.771 5.121 4.350 -0.000 0.000 0.305 295 T C -1.229 173.370 174.700 -0.168 0.000 1.409 295 T CA -0.179 61.782 62.100 -0.233 0.000 1.021 295 T CB 0.968 69.606 68.868 -0.383 0.000 1.726 295 T HN 0.597 nan 8.240 nan 0.000 0.475 296 S N -0.166 115.530 115.700 -0.006 0.000 2.636 296 S HA 0.795 5.264 4.470 -0.000 0.000 0.268 296 S C -2.015 172.733 174.600 0.247 0.000 1.159 296 S CA -0.842 57.395 58.200 0.063 0.000 0.815 296 S CB 0.902 64.116 63.200 0.023 0.000 1.130 296 S HN 0.929 nan 8.310 nan 0.000 0.471 297 I N -0.148 120.550 120.570 0.212 0.000 2.894 297 I HA 0.751 4.921 4.170 -0.000 0.000 0.302 297 I C 0.003 176.184 176.117 0.107 0.000 1.188 297 I CA -0.780 60.645 61.300 0.209 0.000 1.014 297 I CB 1.702 39.863 38.000 0.268 0.000 1.242 297 I HN 0.904 nan 8.210 nan 0.000 0.430 298 T N -0.682 113.922 114.554 0.083 0.000 2.943 298 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 298 T C 0.814 175.566 174.700 0.086 0.000 1.015 298 T CA -0.690 61.446 62.100 0.060 0.000 1.042 298 T CB 1.930 70.826 68.868 0.047 0.000 1.055 298 T HN 0.848 nan 8.240 nan 0.000 0.500 299 R N 0.598 121.142 120.500 0.074 0.000 2.096 299 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 299 R C 2.378 178.776 176.300 0.164 0.000 1.127 299 R CA 1.444 57.621 56.100 0.129 0.000 0.968 299 R CB -0.941 29.404 30.300 0.075 0.000 0.861 299 R HN 0.832 nan 8.270 nan 0.000 0.440 300 A N 1.133 124.005 122.820 0.087 0.000 1.883 300 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 300 A C 2.168 179.770 177.584 0.030 0.000 1.186 300 A CA 1.689 53.758 52.037 0.053 0.000 0.624 300 A CB -0.524 18.493 19.000 0.028 0.000 0.822 300 A HN 0.345 nan 8.150 nan 0.000 0.444 301 R N -1.113 119.401 120.500 0.023 0.000 2.075 301 R HA -0.098 4.241 4.340 -0.000 0.000 0.232 301 R C 1.797 178.061 176.300 -0.060 0.000 1.126 301 R CA 1.835 57.907 56.100 -0.047 0.000 0.963 301 R CB -0.860 29.397 30.300 -0.072 0.000 0.858 301 R HN 0.489 nan 8.270 nan 0.000 0.435 302 F N 1.495 121.383 119.950 -0.104 0.000 2.095 302 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 302 F C 1.672 177.427 175.800 -0.075 0.000 1.104 302 F CA 2.062 60.012 58.000 -0.084 0.000 1.232 302 F CB -0.268 38.729 39.000 -0.005 0.000 0.987 302 F HN 0.142 nan 8.300 nan 0.000 0.475 303 E N -0.089 120.067 120.200 -0.073 0.000 2.077 303 E HA -0.290 4.059 4.350 -0.000 0.000 0.193 303 E C 2.144 178.579 176.600 -0.275 0.000 0.989 303 E CA 1.470 57.796 56.400 -0.123 0.000 0.800 303 E CB -0.357 29.389 29.700 0.077 0.000 0.746 303 E HN 0.619 nan 8.360 nan 0.000 0.452 304 E N 0.968 121.051 120.200 -0.195 0.000 2.085 304 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 304 E C 2.052 178.484 176.600 -0.280 0.000 0.994 304 E CA 0.802 57.085 56.400 -0.196 0.000 0.801 304 E CB -0.025 29.595 29.700 -0.133 0.000 0.743 304 E HN 0.210 nan 8.360 nan 0.000 0.453 305 L N 0.201 121.216 121.223 -0.346 0.000 2.131 305 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 305 L C 1.141 177.743 176.870 -0.446 0.000 1.092 305 L CA 1.242 55.871 54.840 -0.352 0.000 0.759 305 L CB -0.221 41.634 42.059 -0.340 0.000 0.903 305 L HN 0.163 nan 8.230 nan 0.000 0.435 306 N N -1.010 117.246 118.700 -0.741 0.000 2.204 306 N HA 0.201 4.941 4.740 -0.000 0.000 0.219 306 N C 1.498 176.369 175.510 -1.065 0.000 1.151 306 N CA 0.460 52.897 53.050 -1.023 0.000 0.867 306 N CB 0.531 37.968 38.487 -1.750 0.000 1.043 306 N HN 0.104 nan 8.380 nan 0.000 0.516 307 A N 1.807 124.254 122.820 -0.621 0.000 1.915 307 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 307 A C 1.906 179.358 177.584 -0.220 0.000 1.198 307 A CA 2.250 54.086 52.037 -0.336 0.000 0.647 307 A CB -0.545 18.340 19.000 -0.192 0.000 0.825 307 A HN 0.528 nan 8.150 nan 0.000 0.456 308 D N -0.638 119.640 120.400 -0.202 0.000 2.178 308 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 308 D C 1.734 177.985 176.300 -0.082 0.000 0.974 308 D CA 1.115 55.050 54.000 -0.109 0.000 0.841 308 D CB -0.491 40.255 40.800 -0.090 0.000 0.953 308 D HN 0.306 nan 8.370 nan 0.000 0.478 309 L N 0.008 121.140 121.223 -0.151 0.000 2.044 309 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 309 L C 2.463 179.392 176.870 0.098 0.000 1.075 309 L CA 1.080 55.905 54.840 -0.025 0.000 0.747 309 L CB -1.088 40.974 42.059 0.006 0.000 0.903 309 L HN -0.073 nan 8.230 nan 0.000 0.435 310 F N 0.012 119.891 119.950 -0.118 0.000 2.069 310 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 310 F C 2.779 178.536 175.800 -0.071 0.000 1.113 310 F CA 1.288 59.202 58.000 -0.142 0.000 1.214 310 F CB -1.221 37.646 39.000 -0.223 0.000 0.978 310 F HN 0.095 nan 8.300 nan 0.000 0.474 311 R N 0.333 120.912 120.500 0.132 0.000 2.094 311 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 311 R C 2.444 178.776 176.300 0.054 0.000 1.137 311 R CA 1.715 57.854 56.100 0.066 0.000 0.943 311 R CB -1.056 29.262 30.300 0.029 0.000 0.850 311 R HN 0.362 nan 8.270 nan 0.000 0.433 312 G N -1.155 107.677 108.800 0.054 0.000 2.527 312 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 312 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 312 G C 1.261 176.222 174.900 0.101 0.000 1.117 312 G CA 1.103 46.240 45.100 0.061 0.000 0.759 312 G HN 0.380 nan 8.290 nan 0.000 0.556 313 T N 0.497 115.114 114.554 0.105 0.000 2.929 313 T HA 0.013 4.363 4.350 -0.000 0.000 0.271 313 T C 2.287 177.161 174.700 0.290 0.000 1.085 313 T CA 0.622 62.805 62.100 0.138 0.000 1.125 313 T CB -0.181 68.690 68.868 0.006 0.000 0.874 313 T HN 0.280 nan 8.240 nan 0.000 0.494 314 L N 0.075 121.357 121.223 0.098 0.000 2.313 314 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 314 L C 2.389 179.195 176.870 -0.108 0.000 1.119 314 L CA 0.572 55.350 54.840 -0.104 0.000 0.809 314 L CB -0.344 41.543 42.059 -0.287 0.000 0.933 314 L HN 0.144 nan 8.230 nan 0.000 0.449 315 D N 0.771 121.177 120.400 0.011 0.000 2.092 315 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 315 D C -0.372 175.947 176.300 0.032 0.000 0.994 315 D CA 1.484 55.495 54.000 0.019 0.000 0.828 315 D CB -1.225 39.601 40.800 0.044 0.000 0.963 315 D HN 0.242 nan 8.370 nan 0.000 0.450 316 P HA -0.072 nan 4.420 nan 0.000 0.220 316 P C 1.743 179.048 177.300 0.009 0.000 1.148 316 P CA 0.550 63.663 63.100 0.021 0.000 0.803 316 P CB 0.168 31.855 31.700 -0.022 0.000 0.782 317 V N 0.083 120.028 119.914 0.052 0.000 2.358 317 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 317 V C 2.466 178.598 176.094 0.065 0.000 1.047 317 V CA 1.893 64.239 62.300 0.076 0.000 1.035 317 V CB -1.063 30.782 31.823 0.038 0.000 0.658 317 V HN 0.207 nan 8.190 nan 0.000 0.452 318 E N 0.418 120.617 120.200 -0.002 0.000 2.077 318 E HA -0.309 4.041 4.350 -0.000 0.000 0.193 318 E C 2.204 178.853 176.600 0.081 0.000 0.989 318 E CA 1.537 57.996 56.400 0.098 0.000 0.800 318 E CB -0.039 29.715 29.700 0.090 0.000 0.746 318 E HN 0.424 nan 8.360 nan 0.000 0.452 319 K N 0.795 121.223 120.400 0.047 0.000 2.063 319 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 319 K C 1.783 178.407 176.600 0.040 0.000 1.048 319 K CA 1.541 57.849 56.287 0.035 0.000 0.928 319 K CB -0.552 31.956 32.500 0.015 0.000 0.713 319 K HN 0.200 nan 8.250 nan 0.000 0.442 320 A N 0.521 123.369 122.820 0.046 0.000 1.902 320 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 320 A C 1.970 179.601 177.584 0.078 0.000 1.181 320 A CA 1.415 53.484 52.037 0.054 0.000 0.623 320 A CB -0.600 18.436 19.000 0.061 0.000 0.818 320 A HN 0.268 nan 8.150 nan 0.000 0.443 321 L N -0.349 120.940 121.223 0.111 0.000 1.994 321 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 321 L C 2.526 179.441 176.870 0.075 0.000 1.071 321 L CA 2.165 57.074 54.840 0.114 0.000 0.745 321 L CB -1.482 40.668 42.059 0.152 0.000 0.892 321 L HN 0.531 nan 8.230 nan 0.000 0.431 322 R N -0.110 120.431 120.500 0.068 0.000 2.112 322 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 322 R C 1.911 178.234 176.300 0.038 0.000 1.137 322 R CA 2.244 58.373 56.100 0.048 0.000 0.944 322 R CB -0.139 30.187 30.300 0.043 0.000 0.857 322 R HN 0.389 nan 8.270 nan 0.000 0.435 323 D N -0.121 120.302 120.400 0.037 0.000 2.097 323 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 323 D C 1.712 178.032 176.300 0.033 0.000 0.984 323 D CA 1.564 55.582 54.000 0.031 0.000 0.826 323 D CB -0.415 40.401 40.800 0.027 0.000 0.973 323 D HN 0.417 nan 8.370 nan 0.000 0.460 324 A N 0.520 123.364 122.820 0.040 0.000 2.125 324 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 324 A C 0.605 178.209 177.584 0.034 0.000 1.156 324 A CA 0.881 52.941 52.037 0.039 0.000 0.671 324 A CB -0.181 18.847 19.000 0.047 0.000 0.794 324 A HN 0.085 nan 8.150 nan 0.000 0.459 325 K N -1.743 118.678 120.400 0.034 0.000 3.161 325 K HA -0.134 4.186 4.320 -0.000 0.000 0.270 325 K C -0.745 175.871 176.600 0.027 0.000 1.115 325 K CA 0.815 57.119 56.287 0.028 0.000 0.789 325 K CB -2.450 30.064 32.500 0.023 0.000 1.256 325 K HN 0.566 nan 8.250 nan 0.000 0.492 326 L N -0.420 120.823 121.223 0.035 0.000 2.354 326 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 326 L C 0.219 177.114 176.870 0.042 0.000 1.008 326 L CA -1.164 53.694 54.840 0.031 0.000 0.819 326 L CB 2.012 44.087 42.059 0.028 0.000 1.339 326 L HN -0.001 nan 8.230 nan 0.000 0.420 327 D N -0.167 120.251 120.400 0.030 0.000 2.326 327 D HA 0.266 4.906 4.640 -0.000 0.000 0.248 327 D C 0.746 177.075 176.300 0.048 0.000 1.001 327 D CA -0.474 53.540 54.000 0.023 0.000 0.961 327 D CB 1.576 42.377 40.800 0.000 0.000 1.183 327 D HN 0.368 nan 8.370 nan 0.000 0.502 328 K N -0.082 120.328 120.400 0.018 0.000 2.059 328 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 328 K C 1.954 178.637 176.600 0.139 0.000 1.050 328 K CA 1.909 58.246 56.287 0.084 0.000 0.927 328 K CB -0.330 32.064 32.500 -0.177 0.000 0.714 328 K HN 0.537 nan 8.250 nan 0.000 0.447 329 S N 1.224 116.949 115.700 0.043 0.000 2.400 329 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 329 S C 1.901 176.507 174.600 0.010 0.000 1.025 329 S CA 1.174 59.394 58.200 0.032 0.000 0.993 329 S CB -0.323 62.883 63.200 0.011 0.000 0.808 329 S HN 0.352 nan 8.310 nan 0.000 0.478 330 Q N 1.016 120.806 119.800 -0.017 0.000 2.369 330 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 330 Q C 0.798 176.605 176.000 -0.322 0.000 0.963 330 Q CA 0.497 56.235 55.803 -0.108 0.000 0.894 330 Q CB -0.464 28.234 28.738 -0.067 0.000 0.965 330 Q HN 0.890 nan 8.270 nan 0.000 0.475 331 I N -1.761 118.695 120.570 -0.190 0.000 2.396 331 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 331 I C 0.391 176.343 176.117 -0.275 0.000 1.056 331 I CA -0.309 60.828 61.300 -0.271 0.000 1.365 331 I CB 0.898 38.824 38.000 -0.124 0.000 1.407 331 I HN 0.006 nan 8.210 nan 0.000 0.509 332 H N 3.556 122.599 119.070 -0.046 0.000 2.343 332 H HA 0.186 4.742 4.556 -0.000 0.000 0.303 332 H C -0.146 175.126 175.328 -0.094 0.000 1.068 332 H CA 0.866 56.879 56.048 -0.058 0.000 1.359 332 H CB 0.203 29.938 29.762 -0.045 0.000 1.402 332 H HN 0.653 nan 8.280 nan 0.000 0.515 333 D N 0.266 120.660 120.400 -0.009 0.000 2.575 333 D HA 0.376 5.016 4.640 -0.000 0.000 0.236 333 D C -0.643 175.564 176.300 -0.155 0.000 1.075 333 D CA -0.397 53.552 54.000 -0.086 0.000 0.860 333 D CB 3.035 43.801 40.800 -0.057 0.000 1.475 333 D HN 0.058 nan 8.370 nan 0.000 0.474 334 I N 1.536 121.983 120.570 -0.206 0.000 2.439 334 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 334 I C -0.209 175.802 176.117 -0.176 0.000 1.021 334 I CA -1.095 60.074 61.300 -0.218 0.000 1.091 334 I CB 2.115 39.909 38.000 -0.343 0.000 1.242 334 I HN 0.042 nan 8.210 nan 0.000 0.439 335 V N 6.548 126.406 119.914 -0.093 0.000 2.495 335 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 335 V C -0.596 175.538 176.094 0.066 0.000 1.031 335 V CA -0.566 61.684 62.300 -0.084 0.000 0.871 335 V CB 1.787 33.584 31.823 -0.044 0.000 0.988 335 V HN 0.584 nan 8.190 nan 0.000 0.432 336 L N 5.873 127.143 121.223 0.078 0.000 2.305 336 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 336 L C -0.417 176.566 176.870 0.189 0.000 1.085 336 L CA -0.375 54.563 54.840 0.163 0.000 0.813 336 L CB 1.531 43.656 42.059 0.109 0.000 1.157 336 L HN 0.570 nan 8.230 nan 0.000 0.436 337 V N 1.495 121.535 119.914 0.209 0.000 2.876 337 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 337 V C 0.119 176.300 176.094 0.145 0.000 1.085 337 V CA -0.517 61.874 62.300 0.152 0.000 0.945 337 V CB 1.780 33.677 31.823 0.123 0.000 1.017 337 V HN 0.985 nan 8.190 nan 0.000 0.428 338 G N 2.341 111.202 108.800 0.101 0.000 2.907 338 G HA2 0.220 4.179 3.960 -0.000 0.000 0.686 338 G HA3 0.220 4.179 3.960 -0.000 0.000 0.686 338 G C 0.650 175.596 174.900 0.077 0.000 1.115 338 G CA -0.084 45.071 45.100 0.091 0.000 0.760 338 G HN 1.462 nan 8.290 nan 0.000 0.620 339 G N 0.156 108.979 108.800 0.039 0.000 2.462 339 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 339 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 339 G C 1.956 176.892 174.900 0.060 0.000 1.121 339 G CA 1.961 47.067 45.100 0.009 0.000 0.758 339 G HN 1.351 nan 8.290 nan 0.000 0.559 340 S N 0.364 116.132 115.700 0.114 0.000 2.481 340 S HA -0.083 4.386 4.470 -0.000 0.000 0.231 340 S C 2.493 177.183 174.600 0.151 0.000 0.996 340 S CA 1.436 59.751 58.200 0.192 0.000 0.942 340 S CB -0.238 63.136 63.200 0.291 0.000 0.768 340 S HN 0.701 nan 8.310 nan 0.000 0.520 341 T N 0.016 114.653 114.554 0.139 0.000 3.163 341 T HA 0.106 4.456 4.350 -0.000 0.000 0.260 341 T C 1.396 176.126 174.700 0.050 0.000 1.156 341 T CA 0.316 62.494 62.100 0.131 0.000 1.072 341 T CB -0.221 68.768 68.868 0.203 0.000 0.937 341 T HN 0.267 nan 8.240 nan 0.000 0.528 342 R N 0.284 120.807 120.500 0.037 0.000 2.276 342 R HA 0.282 4.622 4.340 -0.000 0.000 0.203 342 R C 0.333 176.621 176.300 -0.019 0.000 1.017 342 R CA 0.139 56.243 56.100 0.007 0.000 1.010 342 R CB -0.262 30.040 30.300 0.003 0.000 0.900 342 R HN 0.478 nan 8.270 nan 0.000 0.469 343 I N 2.354 122.904 120.570 -0.034 0.000 2.517 343 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 343 I C -1.532 174.511 176.117 -0.124 0.000 1.106 343 I CA -1.682 59.568 61.300 -0.083 0.000 1.402 343 I CB 0.990 38.880 38.000 -0.183 0.000 1.399 343 I HN -0.199 nan 8.210 nan 0.000 0.535 344 P HA -0.230 nan 4.420 nan 0.000 0.214 344 P C 1.541 178.777 177.300 -0.107 0.000 1.163 344 P CA 1.247 64.304 63.100 -0.071 0.000 0.889 344 P CB 0.188 31.868 31.700 -0.033 0.000 0.790 345 K N -0.309 120.010 120.400 -0.134 0.000 2.152 345 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 345 K C 1.896 178.356 176.600 -0.234 0.000 1.048 345 K CA 1.318 57.514 56.287 -0.152 0.000 0.933 345 K CB -0.983 31.448 32.500 -0.114 0.000 0.721 345 K HN 0.096 nan 8.250 nan 0.000 0.447 346 I N 0.163 120.516 120.570 -0.361 0.000 2.500 346 I HA -0.223 3.947 4.170 -0.000 0.000 0.252 346 I C 2.113 178.107 176.117 -0.204 0.000 1.142 346 I CA 0.910 62.020 61.300 -0.316 0.000 1.451 346 I CB -0.148 37.639 38.000 -0.356 0.000 1.093 346 I HN 0.289 nan 8.210 nan 0.000 0.430 347 Q N 0.629 120.333 119.800 -0.159 0.000 2.123 347 Q HA -0.213 4.127 4.340 -0.000 0.000 0.199 347 Q C 2.175 178.121 176.000 -0.090 0.000 0.966 347 Q CA 1.135 56.865 55.803 -0.121 0.000 0.845 347 Q CB -0.079 28.609 28.738 -0.083 0.000 0.907 347 Q HN 0.400 nan 8.270 nan 0.000 0.439 348 K N 0.773 121.127 120.400 -0.076 0.000 2.002 348 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 348 K C 2.062 178.645 176.600 -0.028 0.000 1.048 348 K CA 0.834 57.096 56.287 -0.042 0.000 0.930 348 K CB -0.066 32.414 32.500 -0.035 0.000 0.714 348 K HN 0.046 nan 8.250 nan 0.000 0.438 349 L N 1.776 122.970 121.223 -0.048 0.000 2.013 349 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 349 L C 2.215 179.087 176.870 0.003 0.000 1.073 349 L CA 1.533 56.359 54.840 -0.023 0.000 0.753 349 L CB -0.625 41.405 42.059 -0.048 0.000 0.890 349 L HN 0.312 nan 8.230 nan 0.000 0.432 350 L N -1.654 119.534 121.223 -0.058 0.000 2.072 350 L HA -0.234 4.106 4.340 -0.000 0.000 0.205 350 L C 2.570 179.550 176.870 0.183 0.000 1.079 350 L CA 1.166 56.005 54.840 -0.002 0.000 0.752 350 L CB -0.141 41.775 42.059 -0.239 0.000 0.906 350 L HN 0.421 nan 8.230 nan 0.000 0.436 351 Q N -0.347 119.504 119.800 0.085 0.000 2.050 351 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 351 Q C 1.745 177.812 176.000 0.111 0.000 0.980 351 Q CA 1.826 57.692 55.803 0.104 0.000 0.840 351 Q CB -0.028 28.730 28.738 0.032 0.000 0.898 351 Q HN 0.484 nan 8.270 nan 0.000 0.424 352 D N 0.173 120.618 120.400 0.075 0.000 2.133 352 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 352 D C 1.461 177.791 176.300 0.050 0.000 0.997 352 D CA 0.905 54.935 54.000 0.051 0.000 0.840 352 D CB -0.339 40.487 40.800 0.043 0.000 0.947 352 D HN 0.149 nan 8.370 nan 0.000 0.452 353 F N 0.084 119.994 119.950 -0.067 0.000 2.134 353 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 353 F C 1.395 177.017 175.800 -0.296 0.000 1.097 353 F CA 1.030 58.916 58.000 -0.190 0.000 1.264 353 F CB -0.193 38.661 39.000 -0.244 0.000 1.001 353 F HN -0.165 nan 8.300 nan 0.000 0.479 354 F N 1.585 121.536 119.950 0.001 0.000 2.701 354 F HA 0.205 4.732 4.527 -0.000 0.000 0.295 354 F C 0.385 176.132 175.800 -0.088 0.000 1.165 354 F CA -0.237 57.713 58.000 -0.082 0.000 1.399 354 F CB -1.595 37.415 39.000 0.018 0.000 0.996 354 F HN -0.009 nan 8.300 nan 0.000 0.513 355 N N 0.503 119.193 118.700 -0.017 0.000 2.686 355 N HA -0.222 4.518 4.740 -0.000 0.000 0.261 355 N C 1.169 176.690 175.510 0.019 0.000 1.001 355 N CA 0.379 53.417 53.050 -0.020 0.000 0.764 355 N CB -1.154 37.301 38.487 -0.053 0.000 0.898 355 N HN 0.628 nan 8.380 nan 0.000 0.544 356 G N -0.775 108.046 108.800 0.035 0.000 2.184 356 G HA2 -0.427 3.532 3.960 -0.000 0.000 0.264 356 G HA3 -0.427 3.532 3.960 -0.000 0.000 0.264 356 G C 0.175 175.092 174.900 0.027 0.000 0.975 356 G CA 0.587 45.702 45.100 0.025 0.000 0.642 356 G HN 0.648 nan 8.290 nan 0.000 0.536 357 K N 1.665 122.097 120.400 0.054 0.000 2.489 357 K HA 0.257 4.577 4.320 -0.000 0.000 0.278 357 K C 1.169 177.762 176.600 -0.011 0.000 1.000 357 K CA 0.331 56.632 56.287 0.024 0.000 1.012 357 K CB 0.159 32.680 32.500 0.035 0.000 0.903 357 K HN 0.634 nan 8.250 nan 0.000 0.485 358 E N 3.336 123.515 120.200 -0.035 0.000 2.392 358 E HA 0.071 4.421 4.350 -0.000 0.000 0.264 358 E C -0.733 175.813 176.600 -0.090 0.000 1.024 358 E CA -0.615 55.753 56.400 -0.053 0.000 0.903 358 E CB 0.536 30.206 29.700 -0.051 0.000 0.963 358 E HN 0.141 nan 8.360 nan 0.000 0.432 359 L N 2.961 124.129 121.223 -0.092 0.000 2.322 359 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 359 L C 0.141 176.919 176.870 -0.153 0.000 1.036 359 L CA -0.735 54.029 54.840 -0.125 0.000 0.807 359 L CB 1.133 43.132 42.059 -0.101 0.000 1.226 359 L HN 0.577 nan 8.230 nan 0.000 0.433 360 N N 3.769 122.326 118.700 -0.239 0.000 2.411 360 N HA 0.205 4.945 4.740 -0.000 0.000 0.259 360 N C 0.014 175.378 175.510 -0.244 0.000 1.103 360 N CA 0.013 52.821 53.050 -0.404 0.000 0.954 360 N CB 0.862 38.849 38.487 -0.832 0.000 1.085 360 N HN 0.571 nan 8.380 nan 0.000 0.485 361 K N -1.192 119.168 120.400 -0.068 0.000 2.850 361 K HA 0.095 4.415 4.320 -0.000 0.000 0.175 361 K C 0.504 177.172 176.600 0.113 0.000 1.137 361 K CA -0.328 56.004 56.287 0.075 0.000 1.125 361 K CB -0.337 32.174 32.500 0.019 0.000 0.766 361 K HN 0.238 nan 8.250 nan 0.000 0.438 362 S N 0.356 116.159 115.700 0.171 0.000 2.436 362 S HA 0.130 4.600 4.470 -0.000 0.000 0.228 362 S C 0.900 175.539 174.600 0.066 0.000 1.014 362 S CA -0.012 58.254 58.200 0.109 0.000 0.950 362 S CB -0.460 62.807 63.200 0.113 0.000 0.784 362 S HN 0.345 nan 8.310 nan 0.000 0.504 363 I N 3.039 123.639 120.570 0.050 0.000 2.365 363 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 363 I C -0.291 175.818 176.117 -0.013 0.000 1.004 363 I CA -0.756 60.483 61.300 -0.102 0.000 1.311 363 I CB 0.587 38.302 38.000 -0.475 0.000 1.401 363 I HN 0.046 nan 8.210 nan 0.000 0.491 364 N N 8.329 127.029 118.700 0.001 0.000 2.294 364 N HA -0.061 4.679 4.740 -0.000 0.000 0.263 364 N C -1.657 173.865 175.510 0.019 0.000 1.281 364 N CA -0.586 52.472 53.050 0.013 0.000 0.846 364 N CB 0.620 39.111 38.487 0.007 0.000 1.061 364 N HN 0.357 nan 8.380 nan 0.000 0.478 365 P HA -0.136 nan 4.420 nan 0.000 0.218 365 P C 0.521 177.848 177.300 0.045 0.000 1.148 365 P CA 1.189 64.326 63.100 0.063 0.000 0.822 365 P CB 0.191 31.939 31.700 0.080 0.000 0.784 366 D N -0.962 119.449 120.400 0.019 0.000 2.349 366 D HA -0.080 4.560 4.640 -0.000 0.000 0.224 366 D C 1.121 177.427 176.300 0.010 0.000 1.029 366 D CA 0.597 54.599 54.000 0.005 0.000 0.879 366 D CB -0.636 40.137 40.800 -0.045 0.000 0.906 366 D HN 0.272 nan 8.370 nan 0.000 0.528 367 E N -0.318 119.893 120.200 0.019 0.000 2.539 367 E HA 0.312 4.661 4.350 -0.000 0.000 0.215 367 E C 1.774 178.411 176.600 0.061 0.000 0.965 367 E CA 0.210 56.633 56.400 0.038 0.000 1.019 367 E CB 0.581 30.310 29.700 0.047 0.000 1.059 367 E HN 0.236 nan 8.360 nan 0.000 0.496 368 A N 1.176 124.005 122.820 0.016 0.000 1.908 368 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 368 A C 2.375 179.966 177.584 0.011 0.000 1.181 368 A CA 1.301 53.314 52.037 -0.040 0.000 0.627 368 A CB -0.606 18.372 19.000 -0.037 0.000 0.818 368 A HN 0.110 nan 8.150 nan 0.000 0.445 369 V N -0.263 119.664 119.914 0.021 0.000 2.307 369 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 369 V C 3.045 179.151 176.094 0.020 0.000 1.045 369 V CA 1.869 64.174 62.300 0.008 0.000 1.024 369 V CB -1.326 30.491 31.823 -0.009 0.000 0.651 369 V HN 0.614 nan 8.190 nan 0.000 0.449 370 A N -0.824 122.015 122.820 0.032 0.000 1.902 370 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 370 A C 2.178 179.791 177.584 0.049 0.000 1.181 370 A CA 2.070 54.121 52.037 0.023 0.000 0.623 370 A CB -0.828 18.180 19.000 0.013 0.000 0.818 370 A HN 0.587 nan 8.150 nan 0.000 0.443 371 Y N 0.824 121.091 120.300 -0.055 0.000 2.081 371 Y HA -0.179 4.371 4.550 -0.000 0.000 0.280 371 Y C 2.556 178.426 175.900 -0.050 0.000 1.163 371 Y CA 1.652 59.718 58.100 -0.057 0.000 1.135 371 Y CB -0.901 37.500 38.460 -0.098 0.000 0.970 371 Y HN 0.231 nan 8.280 nan 0.000 0.498 372 G N -0.810 108.124 108.800 0.225 0.000 2.422 372 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 372 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 372 G C 1.820 176.738 174.900 0.030 0.000 1.146 372 G CA 0.937 46.108 45.100 0.117 0.000 0.769 372 G HN 0.616 nan 8.290 nan 0.000 0.547 373 A N 1.193 124.015 122.820 0.004 0.000 1.933 373 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 373 A C 2.814 180.377 177.584 -0.035 0.000 1.175 373 A CA 2.132 54.150 52.037 -0.030 0.000 0.628 373 A CB -0.756 18.223 19.000 -0.034 0.000 0.814 373 A HN 0.732 nan 8.150 nan 0.000 0.444 374 A N -0.383 122.420 122.820 -0.028 0.000 1.883 374 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 374 A C 2.238 179.794 177.584 -0.047 0.000 1.186 374 A CA 1.953 53.970 52.037 -0.032 0.000 0.624 374 A CB -1.052 17.914 19.000 -0.057 0.000 0.822 374 A HN 0.428 nan 8.150 nan 0.000 0.444 375 V N -0.181 119.696 119.914 -0.061 0.000 2.295 375 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 375 V C 2.739 178.701 176.094 -0.220 0.000 1.049 375 V CA 2.386 64.569 62.300 -0.197 0.000 1.024 375 V CB -0.876 30.903 31.823 -0.073 0.000 0.648 375 V HN 0.699 nan 8.190 nan 0.000 0.447 376 Q N 0.455 120.186 119.800 -0.114 0.000 2.170 376 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 376 Q C 2.082 178.022 176.000 -0.100 0.000 0.976 376 Q CA 2.032 57.776 55.803 -0.099 0.000 0.858 376 Q CB -0.552 28.143 28.738 -0.072 0.000 0.907 376 Q HN 0.623 nan 8.270 nan 0.000 0.433 377 A N 0.063 122.830 122.820 -0.089 0.000 1.898 377 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 377 A C 2.281 179.815 177.584 -0.083 0.000 1.181 377 A CA 1.660 53.657 52.037 -0.067 0.000 0.620 377 A CB -1.146 17.828 19.000 -0.042 0.000 0.819 377 A HN 0.502 nan 8.150 nan 0.000 0.442 378 A N 0.740 123.478 122.820 -0.137 0.000 1.883 378 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 378 A C 2.188 179.664 177.584 -0.180 0.000 1.186 378 A CA 1.723 53.653 52.037 -0.178 0.000 0.624 378 A CB -0.850 17.872 19.000 -0.464 0.000 0.822 378 A HN 1.093 nan 8.150 nan 0.000 0.444 379 I N -2.925 117.517 120.570 -0.212 0.000 2.394 379 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 379 I C 1.750 177.818 176.117 -0.081 0.000 1.136 379 I CA 1.368 62.582 61.300 -0.143 0.000 1.425 379 I CB -0.184 37.737 38.000 -0.131 0.000 1.079 379 I HN 0.123 nan 8.210 nan 0.000 0.425 380 L N 1.049 122.228 121.223 -0.072 0.000 2.478 380 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 380 L C 1.219 178.068 176.870 -0.035 0.000 1.140 380 L CA 0.755 55.568 54.840 -0.046 0.000 0.842 380 L CB -0.768 41.265 42.059 -0.043 0.000 0.953 380 L HN 0.296 nan 8.230 nan 0.000 0.452 381 S N 0.000 115.677 115.700 -0.039 0.000 2.498 381 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 381 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 381 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517