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 2wxv_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLVDMENFQK VEKIGEGTYG VVYKARNKLT GEVVALKKIR LDTETEGVPS DATA SEQUENCE TAIREISLLK ELNHPNIVKL LDVIHTENKL YLVFEFLHQD LKKFMDASAL DATA SEQUENCE TGIPLPLIKS YLFQLLQGLA FCHSHRVLHR DLKPQNLLIN TEGAIKLADF DATA SEQUENCE GLARAFGVPV RTYTHEVVTL WYRAPEILLG CKYYSTAVDI WSLGCIFAEM DATA SEQUENCE VTRRALFPGD SEIDQLFRIF RTLGTPDEVV WPGVTSMPDY KPSFPKWARQ DATA SEQUENCE DFSKVVPPLD EDGRSLLSQM LHYDPNKRIS AKAALAHPFF QDVTKPVPHL DATA SEQUENCE RL 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.315 177.300 0.025 0.000 1.155 -3 P CA 0.000 63.116 63.100 0.026 0.000 0.800 -3 P CB 0.000 31.723 31.700 0.039 0.000 0.726 -2 L N 0.904 122.134 121.223 0.011 0.000 2.529 -2 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 -2 L C 1.913 178.770 176.870 -0.022 0.000 1.113 -2 L CA 0.481 55.325 54.840 0.006 0.000 0.861 -2 L CB 0.433 42.500 42.059 0.014 0.000 1.012 -2 L HN 0.010 nan 8.230 nan 0.000 0.461 -1 V N -4.384 115.510 119.914 -0.033 0.000 2.548 -1 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 -1 V C 1.921 177.957 176.094 -0.096 0.000 1.055 -1 V CA 1.484 63.749 62.300 -0.058 0.000 1.065 -1 V CB -0.663 31.128 31.823 -0.054 0.000 0.681 -1 V HN 0.274 nan 8.190 nan 0.000 0.462 0 D N 0.443 120.792 120.400 -0.084 0.000 2.092 0 D HA -0.133 4.506 4.640 -0.000 0.000 0.193 0 D C 2.229 178.445 176.300 -0.140 0.000 0.994 0 D CA 1.713 55.639 54.000 -0.123 0.000 0.828 0 D CB -0.308 40.475 40.800 -0.029 0.000 0.963 0 D HN 0.302 nan 8.370 nan 0.000 0.450 1 M N 0.467 120.028 119.600 -0.065 0.000 2.202 1 M HA -0.150 4.329 4.480 -0.000 0.000 0.262 1 M C 1.955 178.220 176.300 -0.058 0.000 1.063 1 M CA 1.114 56.373 55.300 -0.069 0.000 1.097 1 M CB -0.848 31.680 32.600 -0.119 0.000 1.382 1 M HN -0.015 nan 8.290 nan 0.000 0.413 2 E N 0.266 120.414 120.200 -0.087 0.000 2.358 2 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 2 E C 1.409 177.928 176.600 -0.135 0.000 1.010 2 E CA 0.852 57.202 56.400 -0.084 0.000 0.856 2 E CB -0.177 29.481 29.700 -0.070 0.000 0.795 2 E HN 0.354 nan 8.360 nan 0.000 0.504 3 N N -0.340 118.207 118.700 -0.256 0.000 2.515 3 N HA -0.028 4.712 4.740 -0.000 0.000 0.185 3 N C -0.742 174.493 175.510 -0.459 0.000 1.109 3 N CA 0.357 53.177 53.050 -0.384 0.000 0.903 3 N CB 0.042 38.212 38.487 -0.528 0.000 0.969 3 N HN 0.080 nan 8.380 nan 0.000 0.450 4 F N 0.775 120.673 119.950 -0.088 0.000 2.420 4 F HA 0.321 4.848 4.527 -0.000 0.000 0.342 4 F C 0.655 176.404 175.800 -0.085 0.000 1.113 4 F CA -1.121 56.828 58.000 -0.086 0.000 1.059 4 F CB 1.236 40.172 39.000 -0.108 0.000 1.128 4 F HN -0.238 nan 8.300 nan 0.000 0.475 5 Q N 3.959 123.845 119.800 0.144 0.000 2.303 5 Q HA 0.281 4.621 4.340 -0.000 0.000 0.257 5 Q C -0.892 175.122 176.000 0.023 0.000 0.941 5 Q CA -0.468 55.362 55.803 0.046 0.000 0.931 5 Q CB 0.843 29.593 28.738 0.019 0.000 1.215 5 Q HN 0.467 nan 8.270 nan 0.000 0.437 6 K N 2.971 123.347 120.400 -0.039 0.000 2.368 6 K HA 0.130 4.450 4.320 -0.000 0.000 0.282 6 K C 0.074 176.646 176.600 -0.045 0.000 1.035 6 K CA -0.227 56.005 56.287 -0.091 0.000 0.973 6 K CB 1.167 33.516 32.500 -0.252 0.000 0.957 6 K HN 0.485 nan 8.250 nan 0.000 0.474 7 V N 2.017 121.923 119.914 -0.014 0.000 2.599 7 V HA -0.043 4.077 4.120 -0.000 0.000 0.237 7 V C 0.370 176.484 176.094 0.032 0.000 1.081 7 V CA 0.971 63.267 62.300 -0.007 0.000 1.107 7 V CB -0.076 31.721 31.823 -0.043 0.000 0.808 7 V HN 0.970 nan 8.190 nan 0.000 0.486 8 E N -0.220 120.034 120.200 0.090 0.000 2.396 8 E HA 0.323 4.673 4.350 -0.000 0.000 0.280 8 E C -1.130 175.621 176.600 0.250 0.000 1.065 8 E CA -0.907 55.580 56.400 0.145 0.000 0.831 8 E CB 1.709 31.462 29.700 0.089 0.000 1.272 8 E HN 0.099 nan 8.360 nan 0.000 0.443 9 K N 2.005 122.551 120.400 0.243 0.000 2.379 9 K HA 0.227 4.547 4.320 -0.000 0.000 0.284 9 K C 0.623 177.252 176.600 0.048 0.000 1.044 9 K CA 0.014 56.366 56.287 0.109 0.000 0.974 9 K CB 0.372 32.908 32.500 0.060 0.000 0.962 9 K HN 0.638 nan 8.250 nan 0.000 0.474 10 I N 0.434 121.008 120.570 0.007 0.000 4.240 10 I HA 0.459 4.629 4.170 -0.000 0.000 0.331 10 I C 0.229 176.351 176.117 0.007 0.000 1.381 10 I CA -0.644 60.684 61.300 0.047 0.000 1.136 10 I CB 1.000 39.080 38.000 0.133 0.000 1.137 10 I HN 0.568 nan 8.210 nan 0.000 0.411 11 G N 1.171 109.947 108.800 -0.040 0.000 2.716 11 G HA2 0.442 4.402 3.960 -0.000 0.000 0.299 11 G HA3 0.442 4.402 3.960 -0.000 0.000 0.299 11 G C -1.842 173.029 174.900 -0.049 0.000 1.450 11 G CA -0.373 44.728 45.100 0.002 0.000 0.968 11 G HN 0.074 nan 8.290 nan 0.000 0.566 12 E N -0.146 120.024 120.200 -0.050 0.000 2.293 12 E HA 0.760 5.110 4.350 -0.000 0.000 0.270 12 E C -0.167 176.281 176.600 -0.253 0.000 0.879 12 E CA -0.615 55.665 56.400 -0.200 0.000 0.756 12 E CB 2.761 32.378 29.700 -0.138 0.000 1.208 12 E HN 1.043 nan 8.360 nan 0.000 0.428 13 G N -0.021 108.409 108.800 -0.617 0.000 2.488 13 G HA2 0.132 4.092 3.960 -0.000 0.000 0.301 13 G HA3 0.132 4.092 3.960 -0.000 0.000 0.301 13 G C 0.413 175.026 174.900 -0.479 0.000 1.339 13 G CA -0.344 44.483 45.100 -0.455 0.000 0.803 13 G HN 0.310 nan 8.290 nan 0.000 0.482 14 T N 0.119 114.577 114.554 -0.160 0.000 2.737 14 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 14 T C 2.056 176.695 174.700 -0.101 0.000 1.040 14 T CA 2.785 64.834 62.100 -0.084 0.000 1.142 14 T CB -0.589 68.292 68.868 0.021 0.000 0.861 14 T HN 0.599 nan 8.240 nan 0.000 0.456 15 Y N 1.240 121.527 120.300 -0.022 0.000 2.274 15 Y HA 0.315 4.865 4.550 -0.000 0.000 0.290 15 Y C 1.370 177.252 175.900 -0.030 0.000 1.145 15 Y CA 0.252 58.340 58.100 -0.021 0.000 1.203 15 Y CB -0.664 37.786 38.460 -0.017 0.000 0.984 15 Y HN 0.330 nan 8.280 nan 0.000 0.533 16 G N -0.309 108.070 108.800 -0.701 0.000 2.240 16 G HA2 0.190 4.150 3.960 -0.000 0.000 0.199 16 G HA3 0.190 4.150 3.960 -0.000 0.000 0.199 16 G C -1.675 172.863 174.900 -0.602 0.000 1.342 16 G CA -0.456 44.385 45.100 -0.431 0.000 1.145 16 G HN 0.272 nan 8.290 nan 0.000 0.477 17 V N -0.051 119.707 119.914 -0.260 0.000 2.823 17 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 17 V C -0.165 175.827 176.094 -0.171 0.000 1.072 17 V CA -0.704 61.425 62.300 -0.284 0.000 0.937 17 V CB 1.838 33.431 31.823 -0.382 0.000 1.013 17 V HN 0.971 nan 8.190 nan 0.000 0.430 18 V N 3.132 122.914 119.914 -0.220 0.000 2.495 18 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 18 V C -1.281 174.615 176.094 -0.330 0.000 1.031 18 V CA -0.788 61.434 62.300 -0.131 0.000 0.871 18 V CB 1.558 33.393 31.823 0.021 0.000 0.988 18 V HN 0.750 nan 8.190 nan 0.000 0.432 19 Y N 1.956 122.316 120.300 0.099 0.000 2.409 19 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 19 Y C 0.399 176.329 175.900 0.051 0.000 1.033 19 Y CA -0.790 57.349 58.100 0.065 0.000 1.094 19 Y CB 1.693 40.180 38.460 0.045 0.000 1.210 19 Y HN 0.517 nan 8.280 nan 0.000 0.456 20 K N 2.085 122.590 120.400 0.176 0.000 2.350 20 K HA 0.681 5.001 4.320 -0.000 0.000 0.279 20 K C -0.960 175.631 176.600 -0.017 0.000 1.027 20 K CA -0.027 56.254 56.287 -0.010 0.000 0.969 20 K CB 0.358 32.750 32.500 -0.181 0.000 0.954 20 K HN 0.842 nan 8.250 nan 0.000 0.474 21 A N 3.935 126.701 122.820 -0.089 0.000 2.606 21 A HA 0.493 4.813 4.320 -0.000 0.000 0.293 21 A C -1.481 176.090 177.584 -0.022 0.000 1.082 21 A CA -0.871 51.138 52.037 -0.047 0.000 0.685 21 A CB 1.497 20.459 19.000 -0.063 0.000 1.284 21 A HN 0.814 nan 8.150 nan 0.000 0.408 22 R N 1.154 121.691 120.500 0.062 0.000 2.562 22 R HA 0.329 4.669 4.340 -0.000 0.000 0.298 22 R C -0.797 175.635 176.300 0.221 0.000 0.961 22 R CA -0.703 55.452 56.100 0.091 0.000 0.881 22 R CB 1.015 31.330 30.300 0.025 0.000 1.159 22 R HN 0.815 nan 8.270 nan 0.000 0.450 23 N N 3.255 122.083 118.700 0.214 0.000 2.431 23 N HA -0.018 4.722 4.740 -0.000 0.000 0.265 23 N C -0.008 175.484 175.510 -0.030 0.000 1.184 23 N CA 0.434 53.519 53.050 0.059 0.000 0.943 23 N CB 1.053 39.562 38.487 0.036 0.000 1.080 23 N HN 0.595 nan 8.380 nan 0.000 0.477 24 K N 3.141 123.489 120.400 -0.087 0.000 2.283 24 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 24 K C 1.372 177.931 176.600 -0.068 0.000 1.048 24 K CA 0.995 57.242 56.287 -0.066 0.000 0.948 24 K CB 0.314 32.768 32.500 -0.077 0.000 0.742 24 K HN 0.527 nan 8.250 nan 0.000 0.458 25 L N -0.172 120.995 121.223 -0.093 0.000 2.357 25 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 25 L C 2.282 179.122 176.870 -0.051 0.000 1.075 25 L CA 1.003 55.799 54.840 -0.074 0.000 0.830 25 L CB -0.056 41.947 42.059 -0.093 0.000 0.996 25 L HN 0.269 nan 8.230 nan 0.000 0.467 26 T N -5.129 109.398 114.554 -0.045 0.000 2.990 26 T HA 0.273 4.623 4.350 -0.000 0.000 0.249 26 T C 1.489 176.185 174.700 -0.006 0.000 1.039 26 T CA 0.605 62.691 62.100 -0.022 0.000 1.036 26 T CB 0.946 69.805 68.868 -0.016 0.000 0.994 26 T HN 0.337 nan 8.240 nan 0.000 0.489 27 G N 1.409 110.208 108.800 -0.002 0.000 2.195 27 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 27 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 27 G C -0.121 174.794 174.900 0.025 0.000 0.984 27 G CA 0.175 45.280 45.100 0.008 0.000 0.633 27 G HN 0.831 nan 8.290 nan 0.000 0.525 28 E N 0.599 120.822 120.200 0.040 0.000 2.452 28 E HA 0.350 4.700 4.350 -0.000 0.000 0.261 28 E C 0.407 177.046 176.600 0.065 0.000 0.987 28 E CA -0.139 56.297 56.400 0.059 0.000 0.926 28 E CB 0.560 30.308 29.700 0.080 0.000 0.934 28 E HN 0.173 nan 8.360 nan 0.000 0.452 29 V N 4.850 124.788 119.914 0.039 0.000 2.567 29 V HA 0.423 4.543 4.120 -0.000 0.000 0.289 29 V C 0.023 176.137 176.094 0.033 0.000 1.049 29 V CA -0.426 61.864 62.300 -0.016 0.000 0.969 29 V CB 1.639 33.403 31.823 -0.098 0.000 0.995 29 V HN 0.506 nan 8.190 nan 0.000 0.471 30 V N 2.330 122.239 119.914 -0.008 0.000 3.120 30 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 30 V C -0.505 175.639 176.094 0.083 0.000 1.238 30 V CA -0.525 61.812 62.300 0.062 0.000 1.008 30 V CB 2.477 34.300 31.823 -0.001 0.000 1.064 30 V HN 1.019 nan 8.190 nan 0.000 0.434 31 A N 4.324 127.260 122.820 0.194 0.000 2.271 31 A HA 0.811 5.131 4.320 -0.000 0.000 0.317 31 A C -0.989 176.704 177.584 0.182 0.000 1.245 31 A CA -0.377 51.796 52.037 0.226 0.000 0.857 31 A CB 0.648 19.808 19.000 0.266 0.000 1.175 31 A HN 0.745 nan 8.150 nan 0.000 0.512 32 L N 2.962 124.266 121.223 0.135 0.000 2.277 32 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 32 L C 0.144 177.172 176.870 0.264 0.000 1.028 32 L CA -0.413 54.508 54.840 0.136 0.000 0.835 32 L CB 1.280 43.376 42.059 0.061 0.000 1.215 32 L HN 0.811 nan 8.230 nan 0.000 0.425 33 K N 4.554 125.137 120.400 0.306 0.000 2.227 33 K HA 0.241 4.561 4.320 -0.000 0.000 0.280 33 K C -0.532 176.201 176.600 0.222 0.000 1.041 33 K CA -0.564 55.886 56.287 0.272 0.000 0.905 33 K CB 1.051 33.744 32.500 0.322 0.000 1.068 33 K HN 0.327 nan 8.250 nan 0.000 0.470 34 K N 6.012 126.498 120.400 0.142 0.000 2.316 34 K HA 0.287 4.607 4.320 -0.000 0.000 0.267 34 K C -1.007 175.557 176.600 -0.059 0.000 1.025 34 K CA -0.452 55.797 56.287 -0.064 0.000 0.896 34 K CB 0.628 33.170 32.500 0.070 0.000 1.124 34 K HN 0.560 nan 8.250 nan 0.000 0.451 35 I N 4.332 124.831 120.570 -0.119 0.000 2.331 35 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 35 I C 0.354 176.407 176.117 -0.107 0.000 0.998 35 I CA -0.790 60.475 61.300 -0.058 0.000 1.267 35 I CB 1.452 39.438 38.000 -0.024 0.000 1.386 35 I HN 0.472 nan 8.210 nan 0.000 0.476 36 R N 5.438 125.899 120.500 -0.064 0.000 2.297 36 R HA 0.421 4.761 4.340 -0.000 0.000 0.308 36 R C 0.595 176.882 176.300 -0.022 0.000 1.029 36 R CA -0.386 55.684 56.100 -0.049 0.000 0.929 36 R CB 1.247 31.527 30.300 -0.033 0.000 1.046 36 R HN 0.680 nan 8.270 nan 0.000 0.461 37 L N 1.928 123.146 121.223 -0.007 0.000 2.357 37 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 37 L C 0.923 177.803 176.870 0.016 0.000 1.075 37 L CA 0.507 55.355 54.840 0.013 0.000 0.830 37 L CB -0.001 42.082 42.059 0.041 0.000 0.996 37 L HN 0.609 nan 8.230 nan 0.000 0.467 38 D N -0.123 120.286 120.400 0.014 0.000 2.351 38 D HA -0.138 4.502 4.640 -0.000 0.000 0.216 38 D C 1.940 178.245 176.300 0.009 0.000 0.968 38 D CA 0.963 54.972 54.000 0.014 0.000 0.899 38 D CB 0.138 40.947 40.800 0.015 0.000 0.907 38 D HN 0.136 nan 8.370 nan 0.000 0.514 39 T N -0.154 114.403 114.554 0.005 0.000 2.821 39 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 39 T C 0.494 175.196 174.700 0.004 0.000 1.046 39 T CA 0.883 62.984 62.100 0.001 0.000 1.139 39 T CB 0.092 68.957 68.868 -0.006 0.000 0.871 39 T HN 0.138 nan 8.240 nan 0.000 0.454 40 E N 1.421 121.625 120.200 0.007 0.000 2.768 40 E HA 0.154 4.504 4.350 -0.000 0.000 0.290 40 E C -0.701 175.907 176.600 0.012 0.000 1.100 40 E CA -0.292 56.113 56.400 0.009 0.000 0.768 40 E CB 0.965 30.670 29.700 0.008 0.000 1.501 40 E HN 0.217 nan 8.360 nan 0.000 0.384 41 T N 0.228 114.790 114.554 0.013 0.000 2.972 41 T HA 0.020 4.370 4.350 -0.000 0.000 0.245 41 T C 0.479 175.189 174.700 0.016 0.000 0.977 41 T CA 0.084 62.194 62.100 0.016 0.000 1.266 41 T CB 0.086 68.963 68.868 0.015 0.000 0.985 41 T HN 0.276 nan 8.240 nan 0.000 0.605 42 E N 1.390 121.601 120.200 0.018 0.000 2.810 42 E HA 0.317 4.667 4.350 -0.000 0.000 0.214 42 E C 1.146 177.760 176.600 0.023 0.000 0.980 42 E CA 0.173 56.584 56.400 0.018 0.000 1.159 42 E CB 0.737 30.446 29.700 0.015 0.000 1.047 42 E HN 1.017 nan 8.360 nan 0.000 0.484 43 G N 0.575 109.393 108.800 0.030 0.000 2.587 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.212 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.212 43 G C -0.212 174.711 174.900 0.039 0.000 1.327 43 G CA -0.419 44.706 45.100 0.042 0.000 0.898 43 G HN 0.037 nan 8.290 nan 0.000 0.551 44 V N 3.041 122.979 119.914 0.040 0.000 2.585 44 V HA 0.339 4.459 4.120 -0.000 0.000 0.296 44 V C -1.127 174.968 176.094 0.002 0.000 1.035 44 V CA -0.127 62.174 62.300 0.002 0.000 1.084 44 V CB 0.833 32.630 31.823 -0.042 0.000 0.953 44 V HN 0.669 nan 8.190 nan 0.000 0.483 45 P HA 0.104 nan 4.420 nan 0.000 0.267 45 P C 0.808 178.116 177.300 0.012 0.000 1.200 45 P CA 0.155 63.262 63.100 0.013 0.000 0.772 45 P CB 0.513 32.226 31.700 0.021 0.000 0.855 46 S N 0.939 116.652 115.700 0.021 0.000 2.368 46 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 46 S C 1.843 176.458 174.600 0.025 0.000 1.030 46 S CA 1.999 60.212 58.200 0.022 0.000 0.999 46 S CB -1.130 62.087 63.200 0.028 0.000 0.844 46 S HN 0.745 nan 8.310 nan 0.000 0.459 47 T N 1.542 116.116 114.554 0.033 0.000 2.720 47 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 47 T C 1.926 176.643 174.700 0.028 0.000 1.037 47 T CA 1.264 63.384 62.100 0.033 0.000 1.144 47 T CB -0.640 68.251 68.868 0.038 0.000 0.864 47 T HN 0.388 nan 8.240 nan 0.000 0.444 48 A N 1.760 124.592 122.820 0.020 0.000 1.897 48 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 48 A C 2.397 179.975 177.584 -0.010 0.000 1.181 48 A CA 1.086 53.126 52.037 0.005 0.000 0.620 48 A CB -0.648 18.343 19.000 -0.016 0.000 0.821 48 A HN 0.428 nan 8.150 nan 0.000 0.443 49 I N -0.010 120.553 120.570 -0.011 0.000 2.151 49 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 49 I C 2.563 178.681 176.117 0.002 0.000 1.080 49 I CA 1.639 62.933 61.300 -0.010 0.000 1.339 49 I CB -1.256 36.743 38.000 -0.001 0.000 1.039 49 I HN 0.357 nan 8.210 nan 0.000 0.409 50 R N 0.035 120.544 120.500 0.016 0.000 2.093 50 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 50 R C 2.228 178.550 176.300 0.038 0.000 1.101 50 R CA 1.049 57.166 56.100 0.028 0.000 0.979 50 R CB -0.151 30.170 30.300 0.035 0.000 0.877 50 R HN 0.435 nan 8.270 nan 0.000 0.441 51 E N 0.960 121.187 120.200 0.044 0.000 2.047 51 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 51 E C 1.919 178.521 176.600 0.003 0.000 0.987 51 E CA 1.058 57.497 56.400 0.064 0.000 0.799 51 E CB 0.012 29.770 29.700 0.098 0.000 0.752 51 E HN 0.228 nan 8.360 nan 0.000 0.449 52 I N 1.193 121.753 120.570 -0.017 0.000 2.099 52 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 52 I C 2.743 178.828 176.117 -0.052 0.000 1.066 52 I CA 1.588 62.854 61.300 -0.057 0.000 1.324 52 I CB -0.425 37.538 38.000 -0.061 0.000 1.037 52 I HN 0.222 nan 8.210 nan 0.000 0.401 53 S N 1.128 116.812 115.700 -0.028 0.000 2.382 53 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 53 S C 1.963 176.552 174.600 -0.018 0.000 1.027 53 S CA 1.027 59.215 58.200 -0.019 0.000 0.991 53 S CB -0.845 62.352 63.200 -0.005 0.000 0.823 53 S HN 0.392 nan 8.310 nan 0.000 0.469 54 L N -0.151 121.065 121.223 -0.011 0.000 2.131 54 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 54 L C 2.531 179.358 176.870 -0.072 0.000 1.087 54 L CA 0.504 55.342 54.840 -0.002 0.000 0.767 54 L CB -0.481 41.613 42.059 0.058 0.000 0.917 54 L HN 0.273 nan 8.230 nan 0.000 0.441 55 L N 0.786 121.921 121.223 -0.146 0.000 2.141 55 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 55 L C 2.464 179.237 176.870 -0.163 0.000 1.094 55 L CA 1.680 56.360 54.840 -0.267 0.000 0.763 55 L CB -0.582 41.305 42.059 -0.288 0.000 0.908 55 L HN 0.304 nan 8.230 nan 0.000 0.437 56 K N -1.480 118.857 120.400 -0.105 0.000 2.486 56 K HA -0.043 4.277 4.320 -0.000 0.000 0.194 56 K C 1.256 177.837 176.600 -0.033 0.000 1.033 56 K CA 0.777 57.020 56.287 -0.074 0.000 1.004 56 K CB -0.149 32.313 32.500 -0.063 0.000 0.798 56 K HN 0.378 nan 8.250 nan 0.000 0.495 57 E N 1.028 121.219 120.200 -0.017 0.000 2.318 57 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 57 E C 0.096 176.728 176.600 0.055 0.000 0.998 57 E CA 0.219 56.641 56.400 0.036 0.000 0.859 57 E CB 0.193 29.929 29.700 0.060 0.000 0.812 57 E HN 0.278 nan 8.360 nan 0.000 0.492 58 L N 2.513 123.738 121.223 0.004 0.000 2.314 58 L HA 0.241 4.581 4.340 -0.000 0.000 0.275 58 L C -0.151 176.699 176.870 -0.034 0.000 1.068 58 L CA -0.290 54.577 54.840 0.044 0.000 0.894 58 L CB 0.281 42.331 42.059 -0.015 0.000 1.275 58 L HN -0.000 nan 8.230 nan 0.000 0.432 59 N N 3.342 122.024 118.700 -0.030 0.000 2.469 59 N HA 0.256 4.996 4.740 -0.000 0.000 0.253 59 N C -1.353 173.954 175.510 -0.337 0.000 0.970 59 N CA -0.279 52.692 53.050 -0.132 0.000 0.940 59 N CB 0.877 39.321 38.487 -0.071 0.000 1.128 59 N HN 0.538 nan 8.380 nan 0.000 0.503 60 H N 3.912 122.706 119.070 -0.459 0.000 3.085 60 H HA 0.208 4.764 4.556 -0.000 0.000 0.356 60 H C -2.198 172.937 175.328 -0.322 0.000 1.178 60 H CA -1.096 54.596 56.048 -0.594 0.000 1.214 60 H CB 2.545 31.739 29.762 -0.947 0.000 1.881 60 H HN 0.357 nan 8.280 nan 0.000 0.538 61 P HA -0.078 nan 4.420 nan 0.000 0.219 61 P C 0.071 177.304 177.300 -0.112 0.000 1.146 61 P CA 1.188 64.103 63.100 -0.309 0.000 0.808 61 P CB 0.347 31.831 31.700 -0.360 0.000 0.779 62 N N -0.726 118.041 118.700 0.112 0.000 2.279 62 N HA 0.227 4.967 4.740 -0.000 0.000 0.226 62 N C -0.012 175.541 175.510 0.071 0.000 1.126 62 N CA -0.066 53.048 53.050 0.108 0.000 0.846 62 N CB 0.155 38.711 38.487 0.115 0.000 1.050 62 N HN 0.171 nan 8.380 nan 0.000 0.502 63 I N 0.531 121.136 120.570 0.059 0.000 2.498 63 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 63 I C -0.209 175.912 176.117 0.007 0.000 1.032 63 I CA -1.168 60.160 61.300 0.047 0.000 1.073 63 I CB 2.239 40.250 38.000 0.018 0.000 1.251 63 I HN -0.188 nan 8.210 nan 0.000 0.426 64 V N 6.870 126.807 119.914 0.039 0.000 2.557 64 V HA -0.017 4.103 4.120 -0.000 0.000 0.301 64 V C 0.428 176.559 176.094 0.062 0.000 1.026 64 V CA 0.357 62.679 62.300 0.035 0.000 1.137 64 V CB 0.716 32.560 31.823 0.035 0.000 0.917 64 V HN 0.722 nan 8.190 nan 0.000 0.484 65 K N 5.324 125.755 120.400 0.051 0.000 2.339 65 K HA 0.342 4.662 4.320 -0.000 0.000 0.286 65 K C -0.605 176.018 176.600 0.038 0.000 1.050 65 K CA -0.583 55.713 56.287 0.014 0.000 0.956 65 K CB 0.874 33.366 32.500 -0.012 0.000 0.990 65 K HN 0.673 nan 8.250 nan 0.000 0.475 66 L N 6.398 127.568 121.223 -0.089 0.000 2.260 66 L HA 0.205 4.545 4.340 -0.000 0.000 0.289 66 L C -0.049 176.698 176.870 -0.205 0.000 1.057 66 L CA 0.379 55.036 54.840 -0.305 0.000 0.811 66 L CB 0.729 42.570 42.059 -0.364 0.000 1.184 66 L HN 0.834 nan 8.230 nan 0.000 0.429 67 L N 2.980 124.087 121.223 -0.194 0.000 2.354 67 L HA 0.364 4.704 4.340 -0.000 0.000 0.212 67 L C -0.040 176.786 176.870 -0.073 0.000 1.091 67 L CA 0.267 55.055 54.840 -0.087 0.000 0.828 67 L CB 0.073 42.116 42.059 -0.027 0.000 0.973 67 L HN 0.652 nan 8.230 nan 0.000 0.461 68 D N -1.947 118.384 120.400 -0.114 0.000 2.728 68 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 68 D C -1.575 174.680 176.300 -0.076 0.000 1.225 68 D CA -0.159 53.809 54.000 -0.053 0.000 0.748 68 D CB 2.486 43.304 40.800 0.030 0.000 1.326 68 D HN -0.345 nan 8.370 nan 0.000 0.426 69 V N 2.170 122.072 119.914 -0.020 0.000 2.577 69 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 69 V C -0.367 175.777 176.094 0.084 0.000 1.042 69 V CA -0.594 61.710 62.300 0.007 0.000 0.872 69 V CB 1.672 33.481 31.823 -0.023 0.000 0.998 69 V HN 0.427 nan 8.190 nan 0.000 0.423 70 I N 4.359 125.021 120.570 0.155 0.000 2.382 70 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 70 I C -0.625 175.668 176.117 0.293 0.000 1.002 70 I CA -0.287 61.138 61.300 0.208 0.000 1.135 70 I CB 1.316 39.439 38.000 0.205 0.000 1.288 70 I HN 0.600 nan 8.210 nan 0.000 0.448 71 H N 5.521 124.661 119.070 0.116 0.000 2.736 71 H HA 0.467 5.023 4.556 -0.000 0.000 0.271 71 H C -0.086 175.291 175.328 0.083 0.000 1.184 71 H CA -0.664 55.438 56.048 0.090 0.000 1.378 71 H CB 0.555 30.349 29.762 0.053 0.000 1.428 71 H HN 0.741 nan 8.280 nan 0.000 0.500 72 T N 0.102 114.797 114.554 0.234 0.000 2.946 72 T HA 0.164 4.514 4.350 -0.000 0.000 0.295 72 T C 1.303 176.012 174.700 0.014 0.000 1.143 72 T CA -0.283 61.868 62.100 0.085 0.000 0.944 72 T CB 0.838 69.787 68.868 0.136 0.000 1.800 72 T HN 0.385 nan 8.240 nan 0.000 0.590 73 E N 0.823 121.037 120.200 0.024 0.000 2.047 73 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 73 E C 1.609 178.234 176.600 0.042 0.000 0.987 73 E CA 1.680 58.084 56.400 0.007 0.000 0.799 73 E CB 0.000 29.709 29.700 0.014 0.000 0.752 73 E HN 0.679 nan 8.360 nan 0.000 0.449 74 N N -1.203 117.537 118.700 0.067 0.000 2.129 74 N HA 0.094 4.833 4.740 -0.000 0.000 0.222 74 N C -0.459 175.084 175.510 0.054 0.000 1.303 74 N CA -0.003 53.082 53.050 0.059 0.000 0.897 74 N CB 0.970 39.484 38.487 0.044 0.000 1.093 74 N HN -0.082 nan 8.380 nan 0.000 0.501 75 K N 1.125 121.572 120.400 0.078 0.000 2.207 75 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 75 K C -1.330 175.288 176.600 0.031 0.000 0.941 75 K CA -0.693 55.589 56.287 -0.008 0.000 0.825 75 K CB 2.565 35.089 32.500 0.040 0.000 1.119 75 K HN -0.123 nan 8.250 nan 0.000 0.430 76 L N 3.198 124.336 121.223 -0.143 0.000 2.376 76 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 76 L C -1.865 174.882 176.870 -0.206 0.000 0.987 76 L CA -0.414 54.379 54.840 -0.078 0.000 0.828 76 L CB 0.856 42.838 42.059 -0.128 0.000 1.249 76 L HN 0.503 nan 8.230 nan 0.000 0.409 77 Y N 5.115 125.445 120.300 0.050 0.000 2.393 77 Y HA 0.625 5.175 4.550 -0.000 0.000 0.341 77 Y C -0.454 175.442 175.900 -0.007 0.000 0.988 77 Y CA -0.804 57.323 58.100 0.045 0.000 1.078 77 Y CB 1.869 40.363 38.460 0.057 0.000 1.203 77 Y HN 0.323 nan 8.280 nan 0.000 0.453 78 L N 4.492 125.796 121.223 0.136 0.000 2.322 78 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 78 L C -0.887 175.918 176.870 -0.109 0.000 1.014 78 L CA -1.093 53.705 54.840 -0.071 0.000 0.815 78 L CB 1.577 43.569 42.059 -0.111 0.000 1.247 78 L HN 0.346 nan 8.230 nan 0.000 0.421 79 V N 3.842 123.603 119.914 -0.256 0.000 2.328 79 V HA 0.399 4.519 4.120 -0.000 0.000 0.278 79 V C -0.253 175.674 176.094 -0.277 0.000 1.021 79 V CA -0.293 61.898 62.300 -0.180 0.000 0.838 79 V CB 0.994 32.749 31.823 -0.114 0.000 0.999 79 V HN 0.390 nan 8.190 nan 0.000 0.447 80 F N 2.359 122.297 119.950 -0.021 0.000 2.470 80 F HA 0.477 5.004 4.527 -0.000 0.000 0.329 80 F C 0.900 176.703 175.800 0.006 0.000 1.072 80 F CA -1.052 56.939 58.000 -0.015 0.000 0.989 80 F CB 1.159 40.147 39.000 -0.019 0.000 1.193 80 F HN 0.648 nan 8.300 nan 0.000 0.481 81 E N 1.231 121.545 120.200 0.190 0.000 2.459 81 E HA -0.021 4.329 4.350 -0.000 0.000 0.264 81 E C -1.274 175.420 176.600 0.158 0.000 1.055 81 E CA -0.202 56.277 56.400 0.132 0.000 0.957 81 E CB 0.594 30.331 29.700 0.063 0.000 0.952 81 E HN 0.515 nan 8.360 nan 0.000 0.448 82 F N 2.541 122.474 119.950 -0.029 0.000 2.420 82 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 82 F C -1.346 174.337 175.800 -0.195 0.000 1.113 82 F CA -0.889 57.062 58.000 -0.083 0.000 1.059 82 F CB 0.769 39.729 39.000 -0.067 0.000 1.128 82 F HN 0.384 nan 8.300 nan 0.000 0.475 83 L N 5.118 125.709 121.223 -1.054 0.000 2.303 83 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 83 L C 0.420 176.491 176.870 -1.331 0.000 1.011 83 L CA -0.472 53.756 54.840 -1.021 0.000 0.818 83 L CB 1.879 43.624 42.059 -0.523 0.000 1.326 83 L HN 0.693 nan 8.230 nan 0.000 0.435 84 H N -1.187 117.567 119.070 -0.527 0.000 2.448 84 H HA 0.198 4.754 4.556 -0.000 0.000 0.292 84 H C -0.008 175.188 175.328 -0.221 0.000 1.035 84 H CA 0.487 56.344 56.048 -0.318 0.000 1.349 84 H CB 0.427 30.123 29.762 -0.111 0.000 1.425 84 H HN 0.431 nan 8.280 nan 0.000 0.539 85 Q N 0.480 120.203 119.800 -0.128 0.000 2.522 85 Q HA 0.175 4.515 4.340 -0.000 0.000 0.285 85 Q C -1.818 174.113 176.000 -0.115 0.000 0.982 85 Q CA -0.957 54.802 55.803 -0.073 0.000 0.805 85 Q CB 2.058 30.790 28.738 -0.010 0.000 1.457 85 Q HN 0.306 nan 8.270 nan 0.000 0.394 86 D N 0.631 120.989 120.400 -0.069 0.000 2.268 86 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 86 D C 0.516 176.812 176.300 -0.007 0.000 1.008 86 D CA -0.705 53.250 54.000 -0.076 0.000 0.939 86 D CB 0.953 41.708 40.800 -0.076 0.000 1.170 86 D HN 0.450 nan 8.370 nan 0.000 0.468 87 L N 0.705 121.914 121.223 -0.025 0.000 2.275 87 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 87 L C 1.965 178.909 176.870 0.124 0.000 1.119 87 L CA 1.685 56.569 54.840 0.073 0.000 0.790 87 L CB -0.739 41.322 42.059 0.004 0.000 0.919 87 L HN 0.659 nan 8.230 nan 0.000 0.443 88 K N -0.185 120.249 120.400 0.057 0.000 2.025 88 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 88 K C 2.285 178.932 176.600 0.079 0.000 1.049 88 K CA 1.783 58.107 56.287 0.062 0.000 0.933 88 K CB -0.111 32.407 32.500 0.030 0.000 0.714 88 K HN 0.319 nan 8.250 nan 0.000 0.438 89 K N -0.236 120.212 120.400 0.081 0.000 2.097 89 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 89 K C 1.999 178.676 176.600 0.127 0.000 1.049 89 K CA 1.352 57.689 56.287 0.084 0.000 0.933 89 K CB -0.275 32.270 32.500 0.074 0.000 0.717 89 K HN 0.135 nan 8.250 nan 0.000 0.442 90 F N 1.218 121.177 119.950 0.016 0.000 2.186 90 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 90 F C 1.931 177.760 175.800 0.048 0.000 1.090 90 F CA 1.411 59.430 58.000 0.033 0.000 1.307 90 F CB -0.112 38.923 39.000 0.059 0.000 1.019 90 F HN -0.001 nan 8.300 nan 0.000 0.489 91 M N -0.213 119.392 119.600 0.007 0.000 2.159 91 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 91 M C 2.103 178.343 176.300 -0.101 0.000 1.063 91 M CA 1.872 57.123 55.300 -0.081 0.000 1.110 91 M CB -0.582 32.046 32.600 0.047 0.000 1.374 91 M HN 0.152 nan 8.290 nan 0.000 0.411 92 D N 0.362 120.739 120.400 -0.039 0.000 2.097 92 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 92 D C 1.777 178.039 176.300 -0.062 0.000 0.984 92 D CA 1.625 55.608 54.000 -0.028 0.000 0.826 92 D CB 0.141 40.946 40.800 0.009 0.000 0.973 92 D HN 0.303 nan 8.370 nan 0.000 0.460 93 A N -0.137 122.634 122.820 -0.082 0.000 2.070 93 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 93 A C 2.215 179.708 177.584 -0.152 0.000 1.159 93 A CA 1.301 53.285 52.037 -0.090 0.000 0.656 93 A CB -0.183 18.783 19.000 -0.056 0.000 0.800 93 A HN 0.213 nan 8.150 nan 0.000 0.453 94 S N -0.744 114.800 115.700 -0.261 0.000 2.577 94 S HA 0.382 4.852 4.470 -0.000 0.000 0.219 94 S C 1.846 176.359 174.600 -0.145 0.000 0.962 94 S CA 0.344 58.386 58.200 -0.264 0.000 0.921 94 S CB 0.117 63.034 63.200 -0.471 0.000 0.789 94 S HN 0.726 nan 8.310 nan 0.000 0.497 95 A N 1.753 124.512 122.820 -0.101 0.000 1.883 95 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 95 A C 2.023 179.575 177.584 -0.055 0.000 1.186 95 A CA 1.432 53.429 52.037 -0.067 0.000 0.624 95 A CB -0.633 18.341 19.000 -0.044 0.000 0.822 95 A HN 0.477 nan 8.150 nan 0.000 0.444 96 L N 0.137 121.333 121.223 -0.045 0.000 2.056 96 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 96 L C 2.670 179.519 176.870 -0.036 0.000 1.078 96 L CA 2.978 57.798 54.840 -0.034 0.000 0.749 96 L CB -0.737 41.309 42.059 -0.022 0.000 0.901 96 L HN 0.564 nan 8.230 nan 0.000 0.433 97 T N -3.174 111.355 114.554 -0.042 0.000 3.044 97 T HA 0.423 4.773 4.350 -0.000 0.000 0.255 97 T C 1.050 175.723 174.700 -0.044 0.000 1.073 97 T CA 0.312 62.390 62.100 -0.036 0.000 1.125 97 T CB -0.654 68.200 68.868 -0.024 0.000 0.908 97 T HN 0.810 nan 8.240 nan 0.000 0.480 98 G N 1.295 110.056 108.800 -0.064 0.000 2.731 98 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 98 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 98 G C -0.601 174.260 174.900 -0.066 0.000 1.395 98 G CA -0.559 44.503 45.100 -0.064 0.000 0.870 98 G HN 0.688 nan 8.290 nan 0.000 0.591 99 I N 2.719 123.255 120.570 -0.057 0.000 2.371 99 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 99 I C -1.577 174.549 176.117 0.016 0.000 1.028 99 I CA -1.826 59.465 61.300 -0.014 0.000 1.345 99 I CB 1.153 39.180 38.000 0.045 0.000 1.407 99 I HN 0.250 nan 8.210 nan 0.000 0.501 100 P HA 0.020 nan 4.420 nan 0.000 0.264 100 P C 0.777 178.086 177.300 0.015 0.000 1.183 100 P CA -0.009 63.098 63.100 0.012 0.000 0.763 100 P CB 0.645 32.350 31.700 0.009 0.000 0.807 101 L N 4.613 125.849 121.223 0.022 0.000 2.127 101 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 101 L C -0.650 176.234 176.870 0.024 0.000 1.089 101 L CA 1.849 56.719 54.840 0.051 0.000 0.757 101 L CB -1.528 40.566 42.059 0.058 0.000 0.899 101 L HN 0.456 nan 8.230 nan 0.000 0.434 102 P HA -0.155 nan 4.420 nan 0.000 0.221 102 P C 1.629 178.887 177.300 -0.071 0.000 1.150 102 P CA 0.857 63.924 63.100 -0.055 0.000 0.800 102 P CB 0.124 31.790 31.700 -0.058 0.000 0.787 103 L N -0.762 120.405 121.223 -0.094 0.000 2.109 103 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 103 L C 2.094 178.803 176.870 -0.269 0.000 1.086 103 L CA 1.498 56.195 54.840 -0.237 0.000 0.760 103 L CB -1.080 40.826 42.059 -0.255 0.000 0.910 103 L HN -0.149 nan 8.230 nan 0.000 0.437 104 I N -0.392 120.147 120.570 -0.052 0.000 2.163 104 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 104 I C 2.535 178.760 176.117 0.180 0.000 1.085 104 I CA 1.652 63.022 61.300 0.117 0.000 1.347 104 I CB -0.410 37.731 38.000 0.235 0.000 1.044 104 I HN 0.293 nan 8.210 nan 0.000 0.408 105 K N 0.537 121.019 120.400 0.137 0.000 2.057 105 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 105 K C 2.365 179.110 176.600 0.241 0.000 1.049 105 K CA 1.837 58.214 56.287 0.149 0.000 0.931 105 K CB -0.118 32.300 32.500 -0.137 0.000 0.714 105 K HN 0.136 nan 8.250 nan 0.000 0.440 106 S N -0.631 115.137 115.700 0.113 0.000 2.368 106 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 106 S C 1.873 176.671 174.600 0.331 0.000 1.029 106 S CA 0.838 59.138 58.200 0.165 0.000 0.988 106 S CB -0.331 62.898 63.200 0.049 0.000 0.838 106 S HN 0.378 nan 8.310 nan 0.000 0.462 107 Y N 1.114 121.497 120.300 0.139 0.000 2.163 107 Y HA 0.034 4.584 4.550 -0.000 0.000 0.288 107 Y C 2.307 178.267 175.900 0.100 0.000 1.136 107 Y CA 0.594 58.753 58.100 0.098 0.000 1.147 107 Y CB -1.282 37.233 38.460 0.092 0.000 0.987 107 Y HN 0.313 nan 8.280 nan 0.000 0.509 108 L N -0.820 120.595 121.223 0.320 0.000 2.083 108 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 108 L C 2.243 179.216 176.870 0.172 0.000 1.083 108 L CA 1.415 56.380 54.840 0.208 0.000 0.752 108 L CB -1.110 41.020 42.059 0.119 0.000 0.899 108 L HN 0.093 nan 8.230 nan 0.000 0.433 109 F N 0.371 120.331 119.950 0.016 0.000 2.095 109 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 109 F C 2.502 178.171 175.800 -0.218 0.000 1.104 109 F CA 2.151 59.898 58.000 -0.423 0.000 1.232 109 F CB -0.411 38.385 39.000 -0.339 0.000 0.987 109 F HN 0.231 nan 8.300 nan 0.000 0.475 110 Q N -0.117 119.673 119.800 -0.016 0.000 2.119 110 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 110 Q C 2.358 178.283 176.000 -0.124 0.000 0.972 110 Q CA 1.680 57.433 55.803 -0.084 0.000 0.847 110 Q CB -0.261 28.504 28.738 0.046 0.000 0.903 110 Q HN 0.464 nan 8.270 nan 0.000 0.433 111 L N 0.210 121.379 121.223 -0.090 0.000 2.056 111 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 111 L C 2.252 179.029 176.870 -0.156 0.000 1.078 111 L CA 0.870 55.641 54.840 -0.115 0.000 0.749 111 L CB -0.358 41.652 42.059 -0.081 0.000 0.901 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 L N -0.750 120.368 121.223 -0.175 0.000 2.083 112 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 112 L C 2.652 179.373 176.870 -0.248 0.000 1.083 112 L CA 1.252 55.975 54.840 -0.195 0.000 0.752 112 L CB -0.408 41.526 42.059 -0.208 0.000 0.899 112 L HN 0.348 nan 8.230 nan 0.000 0.433 113 Q N -0.500 119.105 119.800 -0.326 0.000 2.079 113 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 113 Q C 2.312 178.121 176.000 -0.318 0.000 0.974 113 Q CA 1.430 57.067 55.803 -0.276 0.000 0.840 113 Q CB -0.338 28.252 28.738 -0.248 0.000 0.898 113 Q HN 0.588 nan 8.270 nan 0.000 0.430 114 G N 0.736 109.356 108.800 -0.299 0.000 2.421 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 114 G C 1.322 176.080 174.900 -0.236 0.000 1.171 114 G CA 0.528 45.414 45.100 -0.358 0.000 0.775 114 G HN 0.216 nan 8.290 nan 0.000 0.543 115 L N 1.295 122.380 121.223 -0.230 0.000 2.056 115 L HA 0.179 4.519 4.340 -0.000 0.000 0.207 115 L C 3.142 179.792 176.870 -0.366 0.000 1.078 115 L CA 1.895 56.538 54.840 -0.328 0.000 0.749 115 L CB -0.662 41.201 42.059 -0.326 0.000 0.901 115 L HN 0.252 nan 8.230 nan 0.000 0.433 116 A N -1.181 121.522 122.820 -0.195 0.000 1.908 116 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 116 A C 2.279 179.862 177.584 -0.002 0.000 1.181 116 A CA 1.991 53.991 52.037 -0.063 0.000 0.627 116 A CB -1.128 17.848 19.000 -0.039 0.000 0.818 116 A HN 0.478 nan 8.150 nan 0.000 0.445 117 F N 0.156 119.988 119.950 -0.198 0.000 2.102 117 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 117 F C 2.620 178.389 175.800 -0.051 0.000 1.105 117 F CA 1.654 59.556 58.000 -0.164 0.000 1.239 117 F CB -0.589 38.124 39.000 -0.479 0.000 0.991 117 F HN 0.316 nan 8.300 nan 0.000 0.474 118 C N -0.093 119.260 119.300 0.087 0.000 2.393 118 C HA -0.270 4.190 4.460 -0.000 0.000 0.276 118 C C 2.722 177.860 174.990 0.248 0.000 1.215 118 C CA 1.845 60.957 59.018 0.157 0.000 1.743 118 C CB -1.696 26.142 27.740 0.163 0.000 2.044 118 C HN 0.540 nan 8.230 nan 0.000 0.464 119 H N 0.212 119.388 119.070 0.177 0.000 2.389 119 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 119 H C 2.347 177.780 175.328 0.174 0.000 1.081 119 H CA 1.444 57.650 56.048 0.263 0.000 1.345 119 H CB -0.067 29.820 29.762 0.208 0.000 1.393 119 H HN 0.594 nan 8.280 nan 0.000 0.520 120 S N 0.093 115.908 115.700 0.191 0.000 2.607 120 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 120 S C 0.649 175.170 174.600 -0.131 0.000 0.969 120 S CA 0.461 58.679 58.200 0.029 0.000 0.927 120 S CB -0.146 63.042 63.200 -0.019 0.000 0.772 120 S HN 0.444 nan 8.310 nan 0.000 0.533 121 H N 1.716 120.671 119.070 -0.191 0.000 2.469 121 H HA 0.363 4.919 4.556 -0.000 0.000 0.286 121 H C 0.447 175.650 175.328 -0.208 0.000 1.106 121 H CA -0.128 55.792 56.048 -0.213 0.000 1.055 121 H CB 0.102 29.726 29.762 -0.231 0.000 1.618 121 H HN 0.493 nan 8.280 nan 0.000 0.559 122 R N -1.550 118.795 120.500 -0.258 0.000 3.502 122 R HA -0.153 4.187 4.340 -0.000 0.000 0.266 122 R C -1.449 174.617 176.300 -0.390 0.000 1.077 122 R CA 0.594 56.165 56.100 -0.881 0.000 0.718 122 R CB -3.270 26.444 30.300 -0.976 0.000 1.120 122 R HN 0.095 nan 8.270 nan 0.000 0.457 123 V N 1.190 121.209 119.914 0.176 0.000 2.398 123 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 123 V C 0.769 177.218 176.094 0.592 0.000 1.026 123 V CA -0.881 61.638 62.300 0.364 0.000 0.868 123 V CB 1.734 33.737 31.823 0.301 0.000 0.982 123 V HN 0.306 nan 8.190 nan 0.000 0.443 124 L N 4.184 125.699 121.223 0.486 0.000 2.292 124 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 124 L C 1.354 178.328 176.870 0.174 0.000 1.065 124 L CA -0.520 54.495 54.840 0.293 0.000 0.806 124 L CB 1.159 43.262 42.059 0.073 0.000 1.175 124 L HN 0.783 nan 8.230 nan 0.000 0.431 125 H N 4.719 123.827 119.070 0.064 0.000 2.306 125 H HA 0.043 4.599 4.556 -0.000 0.000 0.307 125 H C 0.712 175.949 175.328 -0.152 0.000 1.061 125 H CA 1.395 57.350 56.048 -0.155 0.000 1.359 125 H CB 0.585 30.183 29.762 -0.274 0.000 1.407 125 H HN 0.610 nan 8.280 nan 0.000 0.517 126 R N -0.432 120.131 120.500 0.106 0.000 3.840 126 R HA -0.156 4.184 4.340 -0.000 0.000 0.464 126 R C -0.616 175.730 176.300 0.076 0.000 0.986 126 R CA 1.061 57.172 56.100 0.018 0.000 1.305 126 R CB -1.651 28.527 30.300 -0.202 0.000 1.950 126 R HN 0.352 nan 8.270 nan 0.000 0.526 127 D N 0.441 120.986 120.400 0.242 0.000 3.007 127 D HA 0.230 4.870 4.640 -0.000 0.000 0.363 127 D C -0.581 175.817 176.300 0.163 0.000 1.474 127 D CA -0.155 53.940 54.000 0.159 0.000 0.767 127 D CB 0.345 41.155 40.800 0.018 0.000 1.227 127 D HN 0.101 nan 8.370 nan 0.000 0.471 128 L N 2.186 123.441 121.223 0.052 0.000 2.385 128 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 128 L C 0.419 177.157 176.870 -0.221 0.000 1.106 128 L CA 0.245 54.965 54.840 -0.200 0.000 0.856 128 L CB 0.210 42.138 42.059 -0.217 0.000 1.186 128 L HN 0.069 nan 8.230 nan 0.000 0.453 129 K N 2.610 122.825 120.400 -0.307 0.000 2.556 129 K HA 0.476 4.796 4.320 -0.000 0.000 0.274 129 K C -2.745 173.640 176.600 -0.358 0.000 0.966 129 K CA -1.693 54.266 56.287 -0.547 0.000 0.865 129 K CB 1.740 33.992 32.500 -0.413 0.000 1.444 129 K HN -0.134 nan 8.250 nan 0.000 0.433 130 P HA -0.317 nan 4.420 nan 0.000 0.218 130 P C 1.114 178.349 177.300 -0.108 0.000 1.154 130 P CA 1.717 64.726 63.100 -0.153 0.000 0.872 130 P CB 0.126 31.795 31.700 -0.051 0.000 0.790 131 Q N -1.451 118.291 119.800 -0.097 0.000 2.451 131 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 131 Q C 0.945 176.886 176.000 -0.099 0.000 0.947 131 Q CA 0.751 56.511 55.803 -0.073 0.000 0.937 131 Q CB -0.501 28.210 28.738 -0.045 0.000 1.025 131 Q HN 0.125 nan 8.270 nan 0.000 0.511 132 N N 0.217 118.843 118.700 -0.124 0.000 2.280 132 N HA 0.195 4.935 4.740 -0.000 0.000 0.192 132 N C -0.759 174.658 175.510 -0.155 0.000 1.109 132 N CA 0.236 53.209 53.050 -0.128 0.000 0.855 132 N CB 0.533 38.959 38.487 -0.103 0.000 0.974 132 N HN 0.256 nan 8.380 nan 0.000 0.482 133 L N 1.386 122.509 121.223 -0.166 0.000 2.287 133 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 133 L C -0.354 176.401 176.870 -0.191 0.000 1.022 133 L CA -0.466 54.262 54.840 -0.187 0.000 0.814 133 L CB 1.478 43.418 42.059 -0.198 0.000 1.217 133 L HN -0.231 nan 8.230 nan 0.000 0.420 134 L N 5.434 126.535 121.223 -0.204 0.000 2.317 134 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 134 L C -0.121 176.595 176.870 -0.258 0.000 1.024 134 L CA -0.648 54.059 54.840 -0.222 0.000 0.810 134 L CB 1.846 43.770 42.059 -0.226 0.000 1.240 134 L HN 0.577 nan 8.230 nan 0.000 0.427 135 I N -0.022 120.394 120.570 -0.258 0.000 2.740 135 I HA 0.648 4.818 4.170 -0.000 0.000 0.303 135 I C -0.942 175.094 176.117 -0.135 0.000 1.044 135 I CA -0.728 60.416 61.300 -0.259 0.000 1.064 135 I CB 2.189 39.971 38.000 -0.364 0.000 1.249 135 I HN 0.598 nan 8.210 nan 0.000 0.433 136 N N 0.914 119.591 118.700 -0.038 0.000 2.890 136 N HA 0.368 5.108 4.740 -0.000 0.000 0.317 136 N C 0.494 176.054 175.510 0.084 0.000 1.355 136 N CA -0.115 53.072 53.050 0.228 0.000 0.803 136 N CB 0.718 39.328 38.487 0.205 0.000 1.465 136 N HN 0.738 nan 8.380 nan 0.000 0.591 137 T N -3.904 110.655 114.554 0.008 0.000 3.055 137 T HA 0.087 4.437 4.350 -0.000 0.000 0.265 137 T C 0.550 175.236 174.700 -0.023 0.000 1.111 137 T CA 0.814 62.855 62.100 -0.099 0.000 1.118 137 T CB -0.216 68.516 68.868 -0.226 0.000 0.909 137 T HN 0.421 nan 8.240 nan 0.000 0.501 138 E N 1.166 121.377 120.200 0.019 0.000 2.481 138 E HA 0.347 4.697 4.350 -0.000 0.000 0.195 138 E C 1.566 178.189 176.600 0.037 0.000 1.047 138 E CA 0.558 56.974 56.400 0.026 0.000 0.867 138 E CB -0.288 29.433 29.700 0.035 0.000 0.858 138 E HN 0.683 nan 8.360 nan 0.000 0.513 139 G N -0.580 108.252 108.800 0.054 0.000 2.148 139 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.203 139 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.203 139 G C 0.368 175.368 174.900 0.168 0.000 0.993 139 G CA -0.066 45.102 45.100 0.114 0.000 0.661 139 G HN 0.486 nan 8.290 nan 0.000 0.518 140 A N -0.341 122.522 122.820 0.071 0.000 2.302 140 A HA 0.872 5.192 4.320 -0.000 0.000 0.285 140 A C 0.049 177.575 177.584 -0.097 0.000 1.105 140 A CA 0.039 52.088 52.037 0.020 0.000 0.816 140 A CB 1.041 20.031 19.000 -0.016 0.000 1.067 140 A HN 1.395 nan 8.150 nan 0.000 0.489 141 I N -0.019 120.451 120.570 -0.166 0.000 2.730 141 I HA 0.593 4.763 4.170 -0.000 0.000 0.298 141 I C -1.017 174.985 176.117 -0.191 0.000 1.089 141 I CA -0.684 60.420 61.300 -0.325 0.000 1.041 141 I CB 1.938 39.564 38.000 -0.624 0.000 1.235 141 I HN 0.709 nan 8.210 nan 0.000 0.423 142 K N 6.901 127.190 120.400 -0.185 0.000 2.498 142 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 142 K C -1.497 175.046 176.600 -0.096 0.000 0.933 142 K CA -0.781 55.441 56.287 -0.109 0.000 0.806 142 K CB 2.481 34.931 32.500 -0.083 0.000 1.301 142 K HN 0.490 nan 8.250 nan 0.000 0.432 143 L N 2.247 123.449 121.223 -0.035 0.000 2.416 143 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 143 L C 0.237 177.220 176.870 0.188 0.000 1.161 143 L CA 0.023 54.861 54.840 -0.003 0.000 0.845 143 L CB 0.625 42.711 42.059 0.045 0.000 1.119 143 L HN 0.790 nan 8.230 nan 0.000 0.464 144 A N 2.014 124.911 122.820 0.128 0.000 2.552 144 A HA 0.555 4.875 4.320 -0.000 0.000 0.288 144 A C -0.631 177.064 177.584 0.185 0.000 1.193 144 A CA -0.399 51.761 52.037 0.204 0.000 0.713 144 A CB 1.275 20.235 19.000 -0.066 0.000 1.305 144 A HN 0.720 nan 8.150 nan 0.000 0.424 145 D N -1.490 118.974 120.400 0.107 0.000 3.437 145 D HA -0.138 4.502 4.640 -0.000 0.000 0.243 145 D C -0.919 175.358 176.300 -0.037 0.000 1.104 145 D CA 0.568 54.562 54.000 -0.010 0.000 1.009 145 D CB -1.116 39.620 40.800 -0.107 0.000 0.937 145 D HN 0.414 nan 8.370 nan 0.000 0.417 146 F N 0.155 120.026 119.950 -0.133 0.000 2.798 146 F HA 0.357 4.884 4.527 -0.000 0.000 0.291 146 F C 2.228 177.930 175.800 -0.164 0.000 1.174 146 F CA 0.200 58.073 58.000 -0.211 0.000 1.392 146 F CB 0.400 39.348 39.000 -0.086 0.000 0.966 146 F HN 0.315 nan 8.300 nan 0.000 0.509 147 G N -0.203 108.572 108.800 -0.042 0.000 2.470 147 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 147 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 147 G C 1.388 176.257 174.900 -0.050 0.000 1.121 147 G CA 0.518 45.595 45.100 -0.038 0.000 0.766 147 G HN 0.425 nan 8.290 nan 0.000 0.553 148 L N 0.230 121.378 121.223 -0.126 0.000 2.766 148 L HA 0.401 4.741 4.340 -0.000 0.000 0.242 148 L C 1.492 178.275 176.870 -0.145 0.000 1.136 148 L CA -0.501 54.270 54.840 -0.115 0.000 0.933 148 L CB 0.236 42.219 42.059 -0.126 0.000 1.241 148 L HN 0.180 nan 8.230 nan 0.000 0.522 149 A N 1.063 123.795 122.820 -0.147 0.000 2.406 149 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 149 A C 0.102 177.692 177.584 0.010 0.000 1.082 149 A CA 0.207 52.193 52.037 -0.085 0.000 0.786 149 A CB 0.357 19.401 19.000 0.074 0.000 1.029 149 A HN 0.241 nan 8.150 nan 0.000 0.495 150 R N -0.270 120.264 120.500 0.057 0.000 2.626 150 R HA 0.527 4.867 4.340 -0.000 0.000 0.274 150 R C -0.768 175.628 176.300 0.160 0.000 1.031 150 R CA -0.329 55.820 56.100 0.081 0.000 0.898 150 R CB 2.010 32.335 30.300 0.042 0.000 1.222 150 R HN 0.935 nan 8.270 nan 0.000 0.455 151 A N 2.606 125.496 122.820 0.117 0.000 2.401 151 A HA 0.449 4.769 4.320 -0.000 0.000 0.259 151 A C 0.095 177.763 177.584 0.140 0.000 1.103 151 A CA -0.260 51.827 52.037 0.084 0.000 0.789 151 A CB -0.252 18.754 19.000 0.009 0.000 1.035 151 A HN 0.656 nan 8.150 nan 0.000 0.491 152 F N 1.024 120.983 119.950 0.015 0.000 2.881 152 F HA 0.482 5.009 4.527 -0.000 0.000 0.343 152 F C 1.083 176.871 175.800 -0.020 0.000 1.233 152 F CA -0.461 57.537 58.000 -0.004 0.000 1.262 152 F CB -0.190 38.809 39.000 -0.002 0.000 0.980 152 F HN 0.478 nan 8.300 nan 0.000 0.506 153 G N 0.534 109.224 108.800 -0.184 0.000 2.479 153 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 153 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 153 G C 0.266 175.141 174.900 -0.042 0.000 1.115 153 G CA 0.927 45.939 45.100 -0.147 0.000 0.757 153 G HN 0.308 nan 8.290 nan 0.000 0.560 154 V N 0.772 120.686 119.914 -0.001 0.000 2.656 154 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 154 V C -2.220 173.882 176.094 0.013 0.000 1.051 154 V CA -1.738 60.559 62.300 -0.004 0.000 0.893 154 V CB 2.564 34.378 31.823 -0.015 0.000 0.999 154 V HN -0.056 nan 8.190 nan 0.000 0.426 155 P HA 0.050 nan 4.420 nan 0.000 0.262 155 P C -0.696 176.539 177.300 -0.109 0.000 1.182 155 P CA 0.189 63.177 63.100 -0.186 0.000 0.761 155 P CB 0.268 31.620 31.700 -0.579 0.000 0.795 156 V N 5.256 125.206 119.914 0.060 0.000 2.432 156 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 156 V C 1.058 177.390 176.094 0.397 0.000 1.046 156 V CA -0.283 62.135 62.300 0.196 0.000 0.945 156 V CB 0.492 32.429 31.823 0.189 0.000 0.992 156 V HN 0.484 nan 8.190 nan 0.000 0.471 157 R N 2.859 123.591 120.500 0.387 0.000 2.615 157 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 157 R C -0.074 176.467 176.300 0.402 0.000 1.081 157 R CA -0.289 56.066 56.100 0.426 0.000 1.154 157 R CB 0.747 31.218 30.300 0.284 0.000 1.063 157 R HN 0.742 nan 8.270 nan 0.000 0.519 158 T N 3.299 118.018 114.554 0.275 0.000 2.771 158 T HA 0.168 4.518 4.350 -0.000 0.000 0.291 158 T C -1.319 173.585 174.700 0.339 0.000 0.954 158 T CA -0.028 62.248 62.100 0.294 0.000 1.045 158 T CB 0.431 69.271 68.868 -0.046 0.000 0.917 158 T HN 0.309 nan 8.240 nan 0.000 0.484 159 Y N 2.378 122.833 120.300 0.258 0.000 2.341 159 Y HA 0.313 4.863 4.550 -0.000 0.000 0.338 159 Y C 1.464 177.456 175.900 0.154 0.000 0.965 159 Y CA -1.433 56.776 58.100 0.182 0.000 1.108 159 Y CB 1.079 39.645 38.460 0.176 0.000 1.180 159 Y HN 0.676 nan 8.280 nan 0.000 0.458 160 T N 3.523 118.147 114.554 0.118 0.000 2.737 160 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 160 T C 1.258 175.692 174.700 -0.443 0.000 1.040 160 T CA 2.093 64.095 62.100 -0.163 0.000 1.142 160 T CB -0.184 68.592 68.868 -0.153 0.000 0.861 160 T HN 0.704 nan 8.240 nan 0.000 0.456 161 H N 0.511 119.054 119.070 -0.879 0.000 2.553 161 H HA 0.239 4.795 4.556 -0.000 0.000 0.265 161 H C 0.412 175.462 175.328 -0.464 0.000 0.964 161 H CA 0.467 56.094 56.048 -0.702 0.000 1.156 161 H CB 0.529 29.804 29.762 -0.811 0.000 1.411 161 H HN 0.465 nan 8.280 nan 0.000 0.558 162 E N 1.838 121.866 120.200 -0.286 0.000 3.167 162 E HA 0.253 4.603 4.350 -0.000 0.000 0.212 162 E C -0.842 175.791 176.600 0.055 0.000 1.143 162 E CA -0.351 56.042 56.400 -0.012 0.000 1.002 162 E CB 1.243 31.043 29.700 0.167 0.000 1.315 162 E HN 0.052 nan 8.360 nan 0.000 0.422 163 V N -1.640 118.296 119.914 0.037 0.000 2.914 163 V HA 0.513 4.633 4.120 -0.000 0.000 0.314 163 V C 0.547 176.691 176.094 0.082 0.000 1.084 163 V CA -1.238 61.122 62.300 0.101 0.000 0.963 163 V CB 1.476 33.356 31.823 0.094 0.000 1.025 163 V HN 0.059 nan 8.190 nan 0.000 0.432 164 V N 1.246 121.237 119.914 0.128 0.000 2.953 164 V HA 0.054 4.174 4.120 -0.000 0.000 0.304 164 V C 1.259 177.429 176.094 0.127 0.000 1.138 164 V CA 1.036 63.421 62.300 0.142 0.000 1.266 164 V CB 0.311 32.264 31.823 0.216 0.000 0.923 164 V HN 1.190 nan 8.190 nan 0.000 0.505 165 T N 2.893 117.524 114.554 0.129 0.000 2.937 165 T HA 0.065 4.415 4.350 -0.000 0.000 0.316 165 T C 0.947 175.723 174.700 0.128 0.000 1.079 165 T CA -0.249 61.902 62.100 0.085 0.000 1.131 165 T CB 0.193 69.093 68.868 0.053 0.000 1.000 165 T HN 0.591 nan 8.240 nan 0.000 0.549 166 L N 4.540 125.793 121.223 0.051 0.000 2.013 166 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 166 L C 1.888 178.901 176.870 0.239 0.000 1.073 166 L CA 1.991 56.904 54.840 0.121 0.000 0.753 166 L CB -0.858 41.269 42.059 0.113 0.000 0.890 166 L HN 0.809 nan 8.230 nan 0.000 0.432 167 W N -1.379 119.846 121.300 -0.124 0.000 2.387 167 W HA -0.174 4.486 4.660 -0.000 0.000 0.272 167 W C 1.695 177.959 176.519 -0.424 0.000 1.224 167 W CA 0.684 57.815 57.345 -0.357 0.000 1.210 167 W CB -0.993 28.058 29.460 -0.681 0.000 1.125 167 W HN 0.281 nan 8.180 nan 0.000 0.572 168 Y N -1.177 119.370 120.300 0.413 0.000 2.557 168 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 168 Y C 1.121 177.277 175.900 0.428 0.000 1.164 168 Y CA -0.928 57.405 58.100 0.388 0.000 1.218 168 Y CB -0.372 38.248 38.460 0.266 0.000 1.210 168 Y HN -0.334 nan 8.280 nan 0.000 0.529 169 R N 1.846 122.581 120.500 0.392 0.000 2.298 169 R HA 0.561 4.901 4.340 -0.000 0.000 0.310 169 R C 0.208 176.508 176.300 0.000 0.000 1.068 169 R CA -0.196 56.036 56.100 0.220 0.000 0.957 169 R CB 0.453 30.828 30.300 0.126 0.000 1.003 169 R HN 0.229 nan 8.270 nan 0.000 0.454 170 A N 6.293 128.979 122.820 -0.224 0.000 2.425 170 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 170 A C -1.576 175.597 177.584 -0.686 0.000 1.077 170 A CA -1.255 50.220 52.037 -0.937 0.000 0.781 170 A CB 0.143 18.854 19.000 -0.481 0.000 1.020 170 A HN 0.725 nan 8.150 nan 0.000 0.494 171 P HA -0.139 nan 4.420 nan 0.000 0.218 171 P C 0.668 177.979 177.300 0.018 0.000 1.149 171 P CA 1.372 64.281 63.100 -0.318 0.000 0.817 171 P CB 0.111 31.698 31.700 -0.187 0.000 0.785 172 E N 0.351 120.553 120.200 0.004 0.000 2.070 172 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 172 E C 2.166 178.778 176.600 0.021 0.000 1.004 172 E CA 1.252 57.753 56.400 0.169 0.000 0.805 172 E CB -1.114 28.623 29.700 0.062 0.000 0.744 172 E HN 0.304 nan 8.360 nan 0.000 0.451 173 I N 0.218 120.730 120.570 -0.096 0.000 2.252 173 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 173 I C 2.110 178.184 176.117 -0.071 0.000 1.102 173 I CA 0.833 62.051 61.300 -0.137 0.000 1.385 173 I CB -0.183 37.732 38.000 -0.142 0.000 1.064 173 I HN 0.065 nan 8.210 nan 0.000 0.414 174 L N 0.098 121.287 121.223 -0.057 0.000 2.141 174 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 174 L C 2.142 179.021 176.870 0.016 0.000 1.094 174 L CA 1.153 55.968 54.840 -0.041 0.000 0.763 174 L CB -0.338 41.671 42.059 -0.083 0.000 0.908 174 L HN 0.266 nan 8.230 nan 0.000 0.437 175 L N -0.316 120.950 121.223 0.073 0.000 2.599 175 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 175 L C 1.257 178.160 176.870 0.055 0.000 1.141 175 L CA 0.449 55.364 54.840 0.125 0.000 0.877 175 L CB -0.371 41.793 42.059 0.176 0.000 1.009 175 L HN 0.492 nan 8.230 nan 0.000 0.447 176 G N 0.120 108.925 108.800 0.008 0.000 2.137 176 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 176 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 176 G C 0.449 175.316 174.900 -0.055 0.000 1.002 176 G CA 0.092 45.177 45.100 -0.024 0.000 0.702 176 G HN 0.476 nan 8.290 nan 0.000 0.515 177 C N -0.790 118.474 119.300 -0.060 0.000 2.633 177 C HA 0.724 5.184 4.460 -0.000 0.000 0.345 177 C C 2.011 176.909 174.990 -0.153 0.000 1.384 177 C CA 0.551 59.518 59.018 -0.085 0.000 2.418 177 C CB 1.283 29.006 27.740 -0.028 0.000 2.425 177 C HN 0.543 nan 8.230 nan 0.000 0.705 178 K N -0.463 119.803 120.400 -0.224 0.000 2.166 178 K HA 0.127 4.447 4.320 -0.000 0.000 0.201 178 K C -0.387 175.959 176.600 -0.423 0.000 1.052 178 K CA 0.827 56.867 56.287 -0.412 0.000 0.969 178 K CB 0.016 32.109 32.500 -0.677 0.000 0.761 178 K HN 0.765 nan 8.250 nan 0.000 0.459 179 Y N -0.701 119.588 120.300 -0.018 0.000 2.485 179 Y HA 0.286 4.836 4.550 -0.000 0.000 0.345 179 Y C -0.342 175.536 175.900 -0.037 0.000 0.998 179 Y CA -1.556 56.556 58.100 0.019 0.000 1.059 179 Y CB 0.702 39.190 38.460 0.047 0.000 1.234 179 Y HN -0.110 nan 8.280 nan 0.000 0.461 180 Y N 0.939 121.343 120.300 0.174 0.000 2.296 180 Y HA 0.415 4.965 4.550 -0.000 0.000 0.343 180 Y C 0.860 176.748 175.900 -0.020 0.000 1.292 180 Y CA 0.578 58.713 58.100 0.059 0.000 1.490 180 Y CB 1.014 39.494 38.460 0.034 0.000 1.359 180 Y HN 0.614 nan 8.280 nan 0.000 0.599 181 S N -2.185 113.559 115.700 0.073 0.000 2.656 181 S HA 0.197 4.667 4.470 -0.000 0.000 0.273 181 S C 0.444 174.906 174.600 -0.230 0.000 1.168 181 S CA -0.251 57.862 58.200 -0.145 0.000 0.817 181 S CB 0.795 63.945 63.200 -0.084 0.000 1.146 181 S HN 0.717 nan 8.310 nan 0.000 0.475 182 T N -1.047 113.232 114.554 -0.458 0.000 2.996 182 T HA -0.013 4.337 4.350 -0.000 0.000 0.271 182 T C 1.824 176.428 174.700 -0.160 0.000 1.126 182 T CA 1.306 63.066 62.100 -0.567 0.000 1.103 182 T CB -0.872 67.492 68.868 -0.841 0.000 0.870 182 T HN 1.091 nan 8.240 nan 0.000 0.528 183 A N 1.752 124.537 122.820 -0.058 0.000 2.014 183 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 183 A C 2.661 180.329 177.584 0.141 0.000 1.163 183 A CA 1.253 53.322 52.037 0.053 0.000 0.652 183 A CB -0.899 18.117 19.000 0.025 0.000 0.808 183 A HN 0.748 nan 8.150 nan 0.000 0.449 184 V N -1.899 118.095 119.914 0.133 0.000 2.490 184 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 184 V C 1.652 177.908 176.094 0.270 0.000 1.061 184 V CA 2.438 64.861 62.300 0.205 0.000 1.064 184 V CB -0.791 31.184 31.823 0.254 0.000 0.670 184 V HN 0.371 nan 8.190 nan 0.000 0.461 185 D N 0.542 121.086 120.400 0.240 0.000 2.149 185 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 185 D C 2.230 178.662 176.300 0.219 0.000 0.972 185 D CA 1.328 55.471 54.000 0.239 0.000 0.835 185 D CB -0.091 40.896 40.800 0.311 0.000 0.966 185 D HN 0.409 nan 8.370 nan 0.000 0.476 186 I N 0.466 121.181 120.570 0.241 0.000 2.286 186 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 186 I C 2.366 178.623 176.117 0.233 0.000 1.115 186 I CA 0.727 62.149 61.300 0.204 0.000 1.392 186 I CB -0.894 37.221 38.000 0.191 0.000 1.065 186 I HN 0.287 nan 8.210 nan 0.000 0.418 187 W N 2.128 123.493 121.300 0.109 0.000 2.355 187 W HA -0.225 4.435 4.660 -0.000 0.000 0.309 187 W C 2.543 179.164 176.519 0.171 0.000 1.206 187 W CA 1.813 59.232 57.345 0.124 0.000 1.284 187 W CB -0.263 29.260 29.460 0.105 0.000 1.145 187 W HN 0.093 nan 8.180 nan 0.000 0.502 188 S N 1.291 117.229 115.700 0.396 0.000 2.370 188 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 188 S C 1.726 176.414 174.600 0.146 0.000 1.033 188 S CA 1.548 59.934 58.200 0.310 0.000 1.011 188 S CB -0.762 62.586 63.200 0.246 0.000 0.852 188 S HN 0.134 nan 8.310 nan 0.000 0.457 189 L N 1.700 122.983 121.223 0.099 0.000 2.046 189 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 189 L C 2.496 179.421 176.870 0.093 0.000 1.077 189 L CA 1.674 56.552 54.840 0.064 0.000 0.747 189 L CB -1.411 40.676 42.059 0.047 0.000 0.896 189 L HN 0.374 nan 8.230 nan 0.000 0.432 190 G N -1.589 107.241 108.800 0.049 0.000 2.446 190 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 190 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 190 G C 1.678 176.545 174.900 -0.056 0.000 1.168 190 G CA 1.100 46.206 45.100 0.011 0.000 0.771 190 G HN 0.491 nan 8.290 nan 0.000 0.551 191 C N 0.239 119.477 119.300 -0.104 0.000 2.425 191 C HA 0.071 4.531 4.460 -0.000 0.000 0.277 191 C C 2.826 177.865 174.990 0.082 0.000 1.280 191 C CA 0.436 59.422 59.018 -0.054 0.000 1.744 191 C CB -0.908 26.922 27.740 0.149 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N -0.297 120.362 120.570 0.148 0.000 2.406 192 I HA -0.120 4.050 4.170 -0.000 0.000 0.249 192 I C 2.405 178.626 176.117 0.173 0.000 1.122 192 I CA 1.076 62.462 61.300 0.143 0.000 1.431 192 I CB -0.527 37.506 38.000 0.054 0.000 1.087 192 I HN 0.232 nan 8.210 nan 0.000 0.424 193 F N 2.516 122.463 119.950 -0.006 0.000 2.069 193 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 193 F C 2.473 178.236 175.800 -0.062 0.000 1.113 193 F CA 1.416 59.409 58.000 -0.012 0.000 1.214 193 F CB -0.868 38.108 39.000 -0.039 0.000 0.978 193 F HN 0.025 nan 8.300 nan 0.000 0.474 194 A N -0.093 122.566 122.820 -0.267 0.000 1.908 194 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 194 A C 2.310 179.735 177.584 -0.266 0.000 1.181 194 A CA 1.838 53.614 52.037 -0.434 0.000 0.627 194 A CB -1.103 17.625 19.000 -0.454 0.000 0.818 194 A HN 0.577 nan 8.150 nan 0.000 0.445 195 E N -0.794 119.328 120.200 -0.131 0.000 2.106 195 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 195 E C 2.066 178.651 176.600 -0.025 0.000 0.984 195 E CA 1.181 57.541 56.400 -0.066 0.000 0.806 195 E CB -0.177 29.553 29.700 0.050 0.000 0.750 195 E HN 0.661 nan 8.360 nan 0.000 0.458 196 M N -0.095 119.527 119.600 0.037 0.000 2.159 196 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 196 M C 2.223 178.532 176.300 0.016 0.000 1.063 196 M CA 0.967 56.314 55.300 0.077 0.000 1.110 196 M CB 0.088 32.804 32.600 0.195 0.000 1.374 196 M HN 0.091 nan 8.290 nan 0.000 0.411 197 V N -0.164 119.715 119.914 -0.057 0.000 2.488 197 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 197 V C 2.419 178.438 176.094 -0.126 0.000 1.046 197 V CA 2.181 64.417 62.300 -0.106 0.000 1.053 197 V CB -0.835 30.838 31.823 -0.249 0.000 0.679 197 V HN 0.619 nan 8.190 nan 0.000 0.458 198 T N -3.568 110.891 114.554 -0.158 0.000 3.014 198 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 198 T C 1.151 175.780 174.700 -0.119 0.000 1.060 198 T CA 0.238 62.243 62.100 -0.158 0.000 1.040 198 T CB 0.074 68.813 68.868 -0.215 0.000 0.971 198 T HN 0.437 nan 8.240 nan 0.000 0.497 199 R N 0.446 120.889 120.500 -0.094 0.000 3.954 199 R HA -0.150 4.190 4.340 -0.000 0.000 0.422 199 R C -0.373 175.884 176.300 -0.072 0.000 1.091 199 R CA 1.255 57.313 56.100 -0.069 0.000 1.168 199 R CB -1.909 28.351 30.300 -0.066 0.000 1.752 199 R HN 0.717 nan 8.270 nan 0.000 0.547 200 R N -0.223 120.211 120.500 -0.110 0.000 2.750 200 R HA 0.798 5.138 4.340 -0.000 0.000 0.281 200 R C -0.322 175.872 176.300 -0.178 0.000 0.972 200 R CA -0.345 55.676 56.100 -0.132 0.000 0.912 200 R CB 1.457 31.658 30.300 -0.165 0.000 1.187 200 R HN 0.073 nan 8.270 nan 0.000 0.464 201 A N 2.637 125.336 122.820 -0.202 0.000 2.520 201 A HA 0.068 4.388 4.320 -0.000 0.000 0.235 201 A C 0.852 178.170 177.584 -0.443 0.000 1.065 201 A CA -0.472 51.392 52.037 -0.287 0.000 0.764 201 A CB 0.119 18.819 19.000 -0.501 0.000 1.002 201 A HN 0.920 nan 8.150 nan 0.000 0.502 202 L N 0.166 121.075 121.223 -0.524 0.000 2.044 202 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 202 L C -0.185 176.103 176.870 -0.969 0.000 1.075 202 L CA 1.242 55.577 54.840 -0.841 0.000 0.747 202 L CB -0.080 41.305 42.059 -1.123 0.000 0.903 202 L HN 0.723 nan 8.230 nan 0.000 0.435 203 F N 0.425 120.149 119.950 -0.377 0.000 2.660 203 F HA 0.326 4.853 4.527 -0.000 0.000 0.352 203 F C -2.240 173.174 175.800 -0.643 0.000 1.257 203 F CA -2.813 54.967 58.000 -0.366 0.000 1.200 203 F CB 0.428 39.327 39.000 -0.168 0.000 1.473 203 F HN -0.077 nan 8.300 nan 0.000 0.561 204 P HA 0.217 nan 4.420 nan 0.000 0.241 204 P C 0.471 177.430 177.300 -0.569 0.000 1.780 204 P CA 0.196 62.360 63.100 -1.561 0.000 1.111 204 P CB 0.784 31.549 31.700 -1.559 0.000 1.852 205 G N 1.949 110.631 108.800 -0.196 0.000 2.539 205 G HA2 0.108 4.068 3.960 -0.000 0.000 0.258 205 G HA3 0.108 4.068 3.960 -0.000 0.000 0.258 205 G C 0.422 175.452 174.900 0.216 0.000 1.202 205 G CA -0.361 44.765 45.100 0.044 0.000 0.851 205 G HN 0.222 nan 8.290 nan 0.000 0.556 206 D N -1.014 119.448 120.400 0.102 0.000 2.327 206 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 206 D C 1.325 177.653 176.300 0.046 0.000 0.989 206 D CA 1.120 55.177 54.000 0.095 0.000 0.873 206 D CB 0.566 41.397 40.800 0.051 0.000 0.955 206 D HN 0.466 nan 8.370 nan 0.000 0.515 207 S N -1.139 114.566 115.700 0.008 0.000 2.643 207 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 207 S C 0.686 175.245 174.600 -0.068 0.000 1.166 207 S CA -0.790 57.391 58.200 -0.032 0.000 0.815 207 S CB 2.040 65.207 63.200 -0.056 0.000 1.139 207 S HN -0.163 nan 8.310 nan 0.000 0.472 208 E N -0.069 120.081 120.200 -0.084 0.000 2.070 208 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 208 E C 1.613 178.092 176.600 -0.202 0.000 1.004 208 E CA 1.596 57.929 56.400 -0.111 0.000 0.805 208 E CB -0.317 29.327 29.700 -0.093 0.000 0.744 208 E HN 0.551 nan 8.360 nan 0.000 0.451 209 I N 1.669 122.086 120.570 -0.254 0.000 2.353 209 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 209 I C 1.875 177.622 176.117 -0.618 0.000 1.119 209 I CA 1.392 62.406 61.300 -0.477 0.000 1.417 209 I CB -0.145 37.588 38.000 -0.445 0.000 1.078 209 I HN -0.059 nan 8.210 nan 0.000 0.421 210 D N -0.379 119.815 120.400 -0.344 0.000 2.117 210 D HA -0.277 4.363 4.640 -0.000 0.000 0.197 210 D C 2.154 178.345 176.300 -0.181 0.000 0.987 210 D CA 1.341 55.211 54.000 -0.216 0.000 0.829 210 D CB -0.086 40.660 40.800 -0.090 0.000 0.961 210 D HN 0.381 nan 8.370 nan 0.000 0.460 211 Q N -0.016 119.683 119.800 -0.168 0.000 2.084 211 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 211 Q C 2.254 178.097 176.000 -0.262 0.000 0.978 211 Q CA 1.250 56.970 55.803 -0.139 0.000 0.844 211 Q CB -0.520 28.179 28.738 -0.065 0.000 0.898 211 Q HN 0.415 nan 8.270 nan 0.000 0.426 212 L N -0.682 120.309 121.223 -0.386 0.000 2.012 212 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 212 L C 2.057 178.489 176.870 -0.731 0.000 1.073 212 L CA 1.091 55.540 54.840 -0.651 0.000 0.748 212 L CB -0.372 41.231 42.059 -0.759 0.000 0.891 212 L HN 0.313 nan 8.230 nan 0.000 0.431 213 F N 0.219 119.801 119.950 -0.613 0.000 2.171 213 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 213 F C 2.717 178.229 175.800 -0.481 0.000 1.090 213 F CA 1.080 58.818 58.000 -0.437 0.000 1.293 213 F CB -0.938 37.962 39.000 -0.168 0.000 1.013 213 F HN 0.045 nan 8.300 nan 0.000 0.486 214 R N 0.103 120.505 120.500 -0.163 0.000 2.081 214 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 214 R C 2.270 178.475 176.300 -0.157 0.000 1.131 214 R CA 1.488 57.497 56.100 -0.151 0.000 0.960 214 R CB -0.506 29.761 30.300 -0.054 0.000 0.856 214 R HN 0.264 nan 8.270 nan 0.000 0.436 215 I N -0.024 120.320 120.570 -0.376 0.000 2.179 215 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 215 I C 1.829 177.986 176.117 0.067 0.000 1.088 215 I CA 1.126 62.101 61.300 -0.542 0.000 1.357 215 I CB -0.301 37.392 38.000 -0.512 0.000 1.051 215 I HN 0.048 nan 8.210 nan 0.000 0.409 216 F N 1.004 120.955 119.950 0.002 0.000 2.171 216 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 216 F C 2.672 178.475 175.800 0.005 0.000 1.090 216 F CA 1.218 59.309 58.000 0.151 0.000 1.293 216 F CB -1.132 38.033 39.000 0.276 0.000 1.013 216 F HN 0.016 nan 8.300 nan 0.000 0.486 217 R N -0.522 119.837 120.500 -0.235 0.000 2.148 217 R HA -0.095 4.245 4.340 -0.000 0.000 0.227 217 R C 1.874 178.083 176.300 -0.152 0.000 1.103 217 R CA 1.654 57.386 56.100 -0.613 0.000 0.983 217 R CB -0.106 29.627 30.300 -0.944 0.000 0.874 217 R HN 0.200 nan 8.270 nan 0.000 0.451 218 T N 0.044 114.617 114.554 0.032 0.000 2.953 218 T HA 0.094 4.444 4.350 -0.000 0.000 0.247 218 T C 1.443 176.275 174.700 0.221 0.000 1.029 218 T CA 0.543 62.730 62.100 0.145 0.000 1.144 218 T CB 0.201 69.262 68.868 0.323 0.000 0.870 218 T HN 0.122 nan 8.240 nan 0.000 0.446 219 L N 0.579 121.971 121.223 0.281 0.000 2.607 219 L HA 0.395 4.735 4.340 -0.000 0.000 0.228 219 L C 1.040 178.133 176.870 0.372 0.000 1.123 219 L CA -0.283 54.742 54.840 0.308 0.000 0.890 219 L CB -0.204 41.979 42.059 0.207 0.000 1.103 219 L HN 0.437 nan 8.230 nan 0.000 0.468 220 G N 0.321 109.326 108.800 0.342 0.000 2.721 220 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 220 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 220 G C -0.255 174.770 174.900 0.209 0.000 1.236 220 G CA -0.819 44.451 45.100 0.284 0.000 0.786 220 G HN -0.042 nan 8.290 nan 0.000 0.616 221 T N 4.742 119.326 114.554 0.051 0.000 2.834 221 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 221 T C -1.437 173.018 174.700 -0.409 0.000 0.966 221 T CA 0.066 61.918 62.100 -0.413 0.000 1.141 221 T CB 1.208 69.901 68.868 -0.292 0.000 0.905 221 T HN 0.642 nan 8.240 nan 0.000 0.535 222 P HA 0.278 nan 4.420 nan 0.000 0.276 222 P C -0.793 176.354 177.300 -0.255 0.000 1.230 222 P CA -0.452 62.354 63.100 -0.489 0.000 0.776 222 P CB 0.860 32.163 31.700 -0.662 0.000 0.888 223 D N 1.027 121.337 120.400 -0.151 0.000 2.650 223 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 223 D C 0.894 177.127 176.300 -0.111 0.000 1.135 223 D CA -0.503 53.419 54.000 -0.130 0.000 1.099 223 D CB 0.304 41.058 40.800 -0.077 0.000 1.273 223 D HN 0.131 nan 8.370 nan 0.000 0.628 224 E N -0.621 119.511 120.200 -0.113 0.000 2.152 224 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 224 E C 2.071 178.662 176.600 -0.015 0.000 0.983 224 E CA 0.542 56.886 56.400 -0.093 0.000 0.818 224 E CB -0.128 29.510 29.700 -0.102 0.000 0.758 224 E HN 0.324 nan 8.360 nan 0.000 0.467 225 V N 0.819 120.732 119.914 -0.002 0.000 2.358 225 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 225 V C 2.503 178.638 176.094 0.069 0.000 1.047 225 V CA 1.147 63.464 62.300 0.028 0.000 1.035 225 V CB -0.427 31.407 31.823 0.018 0.000 0.658 225 V HN 0.056 nan 8.190 nan 0.000 0.452 226 V N -2.063 117.895 119.914 0.075 0.000 2.323 226 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 226 V C 0.858 177.096 176.094 0.239 0.000 1.041 226 V CA 1.338 63.712 62.300 0.122 0.000 1.025 226 V CB -0.153 31.719 31.823 0.082 0.000 0.656 226 V HN 0.740 nan 8.190 nan 0.000 0.451 227 W N 2.079 123.364 121.300 -0.025 0.000 2.387 227 W HA 0.467 5.127 4.660 -0.000 0.000 0.285 227 W C -3.167 173.325 176.519 -0.044 0.000 1.011 227 W CA -3.601 53.741 57.345 -0.005 0.000 1.576 227 W CB 0.471 29.910 29.460 -0.035 0.000 1.540 227 W HN 0.091 nan 8.180 nan 0.000 0.383 228 P HA 0.202 nan 4.420 nan 0.000 0.257 228 P C 0.875 178.139 177.300 -0.061 0.000 1.189 228 P CA 2.255 65.385 63.100 0.050 0.000 0.780 228 P CB 0.475 32.224 31.700 0.083 0.000 0.772 229 G N 1.614 110.280 108.800 -0.222 0.000 2.336 229 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.194 229 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.194 229 G C 0.918 175.485 174.900 -0.555 0.000 0.999 229 G CA 0.084 44.995 45.100 -0.314 0.000 0.669 229 G HN 0.324 nan 8.290 nan 0.000 0.482 230 V N 1.877 121.306 119.914 -0.808 0.000 2.324 230 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 230 V C 3.122 178.619 176.094 -0.994 0.000 1.060 230 V CA 3.243 64.894 62.300 -1.081 0.000 1.042 230 V CB -1.713 29.515 31.823 -0.991 0.000 0.650 230 V HN 0.904 nan 8.190 nan 0.000 0.450 231 T N -2.446 111.544 114.554 -0.940 0.000 3.035 231 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 231 T C 1.689 176.141 174.700 -0.413 0.000 1.109 231 T CA 1.396 62.881 62.100 -1.025 0.000 1.119 231 T CB -0.249 68.300 68.868 -0.533 0.000 0.900 231 T HN 0.463 nan 8.240 nan 0.000 0.503 232 S N 0.744 116.240 115.700 -0.340 0.000 2.503 232 S HA 0.365 4.835 4.470 -0.000 0.000 0.217 232 S C 0.854 175.367 174.600 -0.145 0.000 0.999 232 S CA -0.206 57.884 58.200 -0.184 0.000 0.914 232 S CB -0.272 62.830 63.200 -0.163 0.000 0.782 232 S HN 0.511 nan 8.310 nan 0.000 0.520 233 M N 1.984 121.464 119.600 -0.199 0.000 2.252 233 M HA 0.092 4.572 4.480 -0.000 0.000 0.333 233 M C -1.673 174.610 176.300 -0.028 0.000 1.111 233 M CA -1.298 53.926 55.300 -0.127 0.000 1.140 233 M CB -0.409 32.082 32.600 -0.181 0.000 1.538 233 M HN -0.125 nan 8.290 nan 0.000 0.448 234 P HA -0.184 nan 4.420 nan 0.000 0.216 234 P C 0.247 177.557 177.300 0.016 0.000 1.154 234 P CA 1.500 64.593 63.100 -0.012 0.000 0.865 234 P CB 0.148 31.834 31.700 -0.024 0.000 0.789 235 D N -3.630 116.804 120.400 0.056 0.000 2.440 235 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 235 D C 0.316 176.716 176.300 0.167 0.000 1.150 235 D CA -0.294 53.756 54.000 0.084 0.000 0.832 235 D CB -0.144 40.708 40.800 0.086 0.000 0.992 235 D HN 0.224 nan 8.370 nan 0.000 0.502 236 Y N 2.165 122.476 120.300 0.018 0.000 2.426 236 Y HA 0.103 4.653 4.550 -0.000 0.000 0.344 236 Y C 0.031 175.657 175.900 -0.456 0.000 1.256 236 Y CA 0.318 58.381 58.100 -0.061 0.000 1.451 236 Y CB 0.561 38.971 38.460 -0.083 0.000 1.342 236 Y HN -0.352 nan 8.280 nan 0.000 0.600 237 K N 5.651 124.817 120.400 -2.057 0.000 2.501 237 K HA 0.224 4.544 4.320 -0.000 0.000 0.252 237 K C -2.318 173.376 176.600 -1.511 0.000 0.934 237 K CA -1.821 53.590 56.287 -1.460 0.000 0.797 237 K CB 2.241 34.034 32.500 -1.177 0.000 1.270 237 K HN 0.325 nan 8.250 nan 0.000 0.431 238 P HA -0.141 nan 4.420 nan 0.000 0.230 238 P C 0.752 177.884 177.300 -0.279 0.000 1.158 238 P CA 1.014 63.929 63.100 -0.308 0.000 0.769 238 P CB 0.241 31.870 31.700 -0.118 0.000 0.807 239 S N -1.966 113.530 115.700 -0.340 0.000 2.593 239 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 239 S C 0.593 175.166 174.600 -0.046 0.000 0.966 239 S CA -0.572 57.524 58.200 -0.173 0.000 0.914 239 S CB -1.012 62.113 63.200 -0.125 0.000 0.776 239 S HN -0.215 nan 8.310 nan 0.000 0.523 240 F N 3.648 123.506 119.950 -0.154 0.000 2.607 240 F HA 0.367 4.894 4.527 -0.000 0.000 0.374 240 F C -1.922 173.725 175.800 -0.256 0.000 1.104 240 F CA -2.643 55.314 58.000 -0.071 0.000 1.296 240 F CB -0.748 38.266 39.000 0.024 0.000 1.085 240 F HN 0.084 nan 8.300 nan 0.000 0.584 241 P HA 0.012 nan 4.420 nan 0.000 0.268 241 P C -0.831 176.093 177.300 -0.626 0.000 1.208 241 P CA -0.005 62.658 63.100 -0.728 0.000 0.777 241 P CB 0.389 31.162 31.700 -1.545 0.000 0.875 242 K N 2.374 122.461 120.400 -0.522 0.000 2.296 242 K HA 0.209 4.529 4.320 -0.000 0.000 0.257 242 K C -0.451 175.983 176.600 -0.276 0.000 1.088 242 K CA -0.307 55.804 56.287 -0.293 0.000 0.980 242 K CB 0.566 32.964 32.500 -0.170 0.000 1.430 242 K HN 0.480 nan 8.250 nan 0.000 0.441 243 W N 1.152 122.422 121.300 -0.049 0.000 2.303 243 W HA 0.378 5.038 4.660 -0.000 0.000 0.334 243 W C 0.506 177.028 176.519 0.005 0.000 1.197 243 W CA -0.930 56.408 57.345 -0.013 0.000 1.262 243 W CB 1.108 30.579 29.460 0.019 0.000 1.153 243 W HN 0.436 nan 8.180 nan 0.000 0.596 244 A N 2.435 125.419 122.820 0.274 0.000 2.286 244 A HA 0.422 4.742 4.320 -0.000 0.000 0.286 244 A C 0.186 177.878 177.584 0.181 0.000 1.097 244 A CA -0.727 51.413 52.037 0.172 0.000 0.821 244 A CB 0.397 19.469 19.000 0.121 0.000 1.076 244 A HN 0.655 nan 8.150 nan 0.000 0.490 245 R N 1.652 122.240 120.500 0.147 0.000 2.402 245 R HA 0.053 4.393 4.340 -0.000 0.000 0.331 245 R C -0.347 176.033 176.300 0.133 0.000 1.040 245 R CA -0.245 55.946 56.100 0.152 0.000 0.980 245 R CB 0.102 30.477 30.300 0.124 0.000 0.967 245 R HN 0.716 nan 8.270 nan 0.000 0.440 246 Q N 2.206 122.087 119.800 0.135 0.000 2.369 246 Q HA -0.099 4.241 4.340 -0.000 0.000 0.295 246 Q C -0.422 175.659 176.000 0.135 0.000 1.075 246 Q CA 0.514 56.379 55.803 0.103 0.000 0.941 246 Q CB 0.437 29.213 28.738 0.064 0.000 1.260 246 Q HN 0.596 nan 8.270 nan 0.000 0.417 247 D N 0.630 121.087 120.400 0.094 0.000 2.417 247 D HA -0.070 4.570 4.640 -0.000 0.000 0.250 247 D C 0.204 176.586 176.300 0.137 0.000 1.166 247 D CA 0.025 54.090 54.000 0.108 0.000 0.881 247 D CB 0.252 41.087 40.800 0.059 0.000 1.164 247 D HN 0.364 nan 8.370 nan 0.000 0.467 248 F N 2.197 122.127 119.950 -0.033 0.000 2.407 248 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 248 F C 2.536 178.291 175.800 -0.076 0.000 1.097 248 F CA 1.251 59.215 58.000 -0.059 0.000 1.422 248 F CB -0.221 38.743 39.000 -0.059 0.000 1.067 248 F HN 0.493 nan 8.300 nan 0.000 0.539 249 S N -1.243 114.490 115.700 0.054 0.000 2.515 249 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 249 S C 1.667 176.218 174.600 -0.083 0.000 0.987 249 S CA 0.554 58.741 58.200 -0.023 0.000 0.936 249 S CB -0.385 62.821 63.200 0.010 0.000 0.766 249 S HN 0.394 nan 8.310 nan 0.000 0.528 250 K N 0.349 120.694 120.400 -0.092 0.000 2.361 250 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 250 K C 1.346 177.835 176.600 -0.184 0.000 1.032 250 K CA 0.327 56.547 56.287 -0.111 0.000 1.048 250 K CB 0.324 32.783 32.500 -0.068 0.000 0.842 250 K HN 0.251 nan 8.250 nan 0.000 0.526 251 V N 0.940 120.681 119.914 -0.288 0.000 2.426 251 V HA -0.060 4.060 4.120 -0.000 0.000 0.242 251 V C 1.069 176.896 176.094 -0.445 0.000 1.036 251 V CA 0.803 62.860 62.300 -0.405 0.000 1.044 251 V CB 0.544 31.997 31.823 -0.615 0.000 0.688 251 V HN 0.103 nan 8.190 nan 0.000 0.462 252 V N -2.542 117.080 119.914 -0.486 0.000 2.271 252 V HA 0.444 4.564 4.120 -0.000 0.000 0.259 252 V C -1.928 174.008 176.094 -0.263 0.000 1.030 252 V CA -1.628 60.432 62.300 -0.399 0.000 0.957 252 V CB 0.424 31.943 31.823 -0.506 0.000 1.186 252 V HN 0.198 nan 8.190 nan 0.000 0.471 253 P HA -0.030 nan 4.420 nan 0.000 0.216 253 P C -1.283 175.958 177.300 -0.098 0.000 1.150 253 P CA 1.741 64.764 63.100 -0.128 0.000 0.843 253 P CB -0.835 30.798 31.700 -0.111 0.000 0.787 254 P HA -0.007 nan 4.420 nan 0.000 0.229 254 P C 0.116 177.390 177.300 -0.044 0.000 1.160 254 P CA 0.575 63.635 63.100 -0.068 0.000 0.777 254 P CB -0.078 31.580 31.700 -0.070 0.000 0.814 255 L N 1.688 122.866 121.223 -0.075 0.000 2.349 255 L HA 0.143 4.483 4.340 -0.000 0.000 0.275 255 L C 0.955 177.830 176.870 0.008 0.000 1.115 255 L CA -0.417 54.402 54.840 -0.035 0.000 0.820 255 L CB -0.009 41.971 42.059 -0.131 0.000 1.135 255 L HN 0.032 nan 8.230 nan 0.000 0.445 256 D N 2.378 122.818 120.400 0.068 0.000 2.356 256 D HA -0.051 4.589 4.640 -0.000 0.000 0.258 256 D C 0.697 177.044 176.300 0.078 0.000 1.279 256 D CA -0.300 53.745 54.000 0.075 0.000 1.016 256 D CB 0.408 41.270 40.800 0.104 0.000 1.107 256 D HN 0.650 nan 8.370 nan 0.000 0.544 257 E N -0.458 119.792 120.200 0.084 0.000 2.077 257 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 257 E C 1.208 177.880 176.600 0.120 0.000 0.989 257 E CA 1.172 57.624 56.400 0.086 0.000 0.800 257 E CB 0.017 29.762 29.700 0.075 0.000 0.746 257 E HN 0.323 nan 8.360 nan 0.000 0.452 258 D N -0.382 120.124 120.400 0.176 0.000 2.117 258 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 258 D C 1.807 178.178 176.300 0.119 0.000 0.987 258 D CA 1.337 55.508 54.000 0.285 0.000 0.829 258 D CB -0.616 40.416 40.800 0.386 0.000 0.961 258 D HN 0.363 nan 8.370 nan 0.000 0.460 259 G N 0.486 109.299 108.800 0.021 0.000 2.402 259 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 259 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 259 G C 1.713 176.491 174.900 -0.205 0.000 1.162 259 G CA 0.260 45.105 45.100 -0.426 0.000 0.777 259 G HN 0.212 nan 8.290 nan 0.000 0.539 260 R N 0.326 120.806 120.500 -0.033 0.000 2.096 260 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 260 R C 2.900 179.246 176.300 0.077 0.000 1.127 260 R CA 1.335 57.500 56.100 0.107 0.000 0.968 260 R CB -0.445 29.957 30.300 0.169 0.000 0.861 260 R HN 0.428 nan 8.270 nan 0.000 0.440 261 S N 1.107 116.828 115.700 0.034 0.000 2.348 261 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 261 S C 1.950 176.545 174.600 -0.009 0.000 1.033 261 S CA 1.113 59.349 58.200 0.061 0.000 1.010 261 S CB -0.206 63.131 63.200 0.227 0.000 0.891 261 S HN 0.226 nan 8.310 nan 0.000 0.442 262 L N 1.428 122.490 121.223 -0.268 0.000 2.012 262 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 262 L C 2.255 179.063 176.870 -0.103 0.000 1.073 262 L CA 1.925 56.506 54.840 -0.432 0.000 0.748 262 L CB -1.076 40.472 42.059 -0.851 0.000 0.891 262 L HN 0.481 nan 8.230 nan 0.000 0.431 263 L N -0.577 120.648 121.223 0.003 0.000 2.079 263 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 263 L C 2.675 179.599 176.870 0.090 0.000 1.081 263 L CA 2.180 57.092 54.840 0.120 0.000 0.752 263 L CB -0.858 41.247 42.059 0.076 0.000 0.896 263 L HN 0.605 nan 8.230 nan 0.000 0.433 264 S N -1.833 113.858 115.700 -0.016 0.000 2.406 264 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 264 S C 1.812 176.371 174.600 -0.068 0.000 1.020 264 S CA 0.821 58.867 58.200 -0.256 0.000 0.965 264 S CB -0.583 62.216 63.200 -0.668 0.000 0.798 264 S HN 0.656 nan 8.310 nan 0.000 0.488 265 Q N 0.380 120.194 119.800 0.023 0.000 2.230 265 Q HA 0.170 4.510 4.340 -0.000 0.000 0.202 265 Q C 2.053 178.121 176.000 0.114 0.000 0.963 265 Q CA 1.047 56.921 55.803 0.118 0.000 0.866 265 Q CB -0.346 28.458 28.738 0.110 0.000 0.931 265 Q HN 0.594 nan 8.270 nan 0.000 0.452 266 M N -0.103 119.541 119.600 0.073 0.000 2.492 266 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 266 M C 0.958 177.290 176.300 0.054 0.000 1.090 266 M CA 0.958 56.305 55.300 0.077 0.000 1.110 266 M CB 0.415 33.053 32.600 0.063 0.000 1.407 266 M HN 0.151 nan 8.290 nan 0.000 0.470 267 L N -1.566 119.658 121.223 0.001 0.000 2.965 267 L HA 0.194 4.534 4.340 -0.000 0.000 0.254 267 L C 0.087 177.000 176.870 0.071 0.000 1.220 267 L CA -0.449 54.333 54.840 -0.095 0.000 1.023 267 L CB -0.494 41.409 42.059 -0.260 0.000 1.355 267 L HN 0.112 nan 8.230 nan 0.000 0.545 268 H N -0.958 118.127 119.070 0.026 0.000 3.034 268 H HA -0.076 4.480 4.556 -0.000 0.000 0.324 268 H C 0.733 176.042 175.328 -0.031 0.000 1.015 268 H CA 0.696 56.742 56.048 -0.004 0.000 1.429 268 H CB 0.590 30.351 29.762 -0.002 0.000 1.429 268 H HN 0.053 nan 8.280 nan 0.000 0.585 269 Y N 1.453 121.706 120.300 -0.078 0.000 2.181 269 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 269 Y C 1.267 176.597 175.900 -0.950 0.000 1.146 269 Y CA 1.638 59.511 58.100 -0.378 0.000 1.164 269 Y CB -0.045 38.273 38.460 -0.238 0.000 0.982 269 Y HN 0.656 nan 8.280 nan 0.000 0.515 270 D N 0.260 120.403 120.400 -0.428 0.000 2.338 270 D HA 0.062 4.702 4.640 -0.000 0.000 0.255 270 D C -1.986 174.149 176.300 -0.275 0.000 1.237 270 D CA -2.206 51.422 54.000 -0.622 0.000 0.883 270 D CB 1.240 41.991 40.800 -0.081 0.000 1.087 270 D HN 0.011 nan 8.370 nan 0.000 0.485 271 P HA -0.110 nan 4.420 nan 0.000 0.219 271 P C 0.830 178.107 177.300 -0.037 0.000 1.146 271 P CA 0.830 63.874 63.100 -0.094 0.000 0.808 271 P CB 0.284 31.968 31.700 -0.027 0.000 0.779 272 N N -0.862 117.829 118.700 -0.017 0.000 2.409 272 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 272 N C 1.253 176.733 175.510 -0.049 0.000 1.032 272 N CA 0.922 53.968 53.050 -0.005 0.000 0.898 272 N CB -0.026 38.480 38.487 0.031 0.000 0.971 272 N HN 0.161 nan 8.380 nan 0.000 0.441 273 K N 0.747 121.083 120.400 -0.107 0.000 2.354 273 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 273 K C 0.688 177.090 176.600 -0.331 0.000 1.045 273 K CA -0.162 55.968 56.287 -0.260 0.000 1.026 273 K CB 0.405 32.661 32.500 -0.407 0.000 0.866 273 K HN 0.111 nan 8.250 nan 0.000 0.530 274 R N 1.818 122.232 120.500 -0.143 0.000 2.522 274 R HA 0.078 4.418 4.340 -0.000 0.000 0.284 274 R C 0.217 176.516 176.300 -0.001 0.000 1.032 274 R CA -0.023 56.070 56.100 -0.012 0.000 1.049 274 R CB 0.094 30.441 30.300 0.078 0.000 0.956 274 R HN 0.064 nan 8.270 nan 0.000 0.422 275 I N 3.111 123.700 120.570 0.032 0.000 2.892 275 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 275 I C 0.221 176.386 176.117 0.081 0.000 1.205 275 I CA 0.480 61.812 61.300 0.054 0.000 1.409 275 I CB 0.785 38.839 38.000 0.090 0.000 1.367 275 I HN 0.852 nan 8.210 nan 0.000 0.597 276 S N 5.334 121.085 115.700 0.086 0.000 2.654 276 S HA 0.513 4.983 4.470 -0.000 0.000 0.283 276 S C 0.876 175.548 174.600 0.120 0.000 1.180 276 S CA -0.229 58.036 58.200 0.109 0.000 1.021 276 S CB 1.700 64.959 63.200 0.098 0.000 1.018 276 S HN 0.812 nan 8.310 nan 0.000 0.532 277 A N 1.628 124.529 122.820 0.135 0.000 1.908 277 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 277 A C 2.145 179.762 177.584 0.055 0.000 1.181 277 A CA 1.846 53.929 52.037 0.076 0.000 0.627 277 A CB -0.967 18.049 19.000 0.027 0.000 0.818 277 A HN 0.941 nan 8.150 nan 0.000 0.445 278 K N -0.434 120.010 120.400 0.072 0.000 2.032 278 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 278 K C 2.152 178.801 176.600 0.082 0.000 1.048 278 K CA 1.403 57.727 56.287 0.061 0.000 0.927 278 K CB -0.316 32.225 32.500 0.069 0.000 0.712 278 K HN 0.392 nan 8.250 nan 0.000 0.441 279 A N 0.822 123.702 122.820 0.100 0.000 1.929 279 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 279 A C 2.285 179.977 177.584 0.181 0.000 1.176 279 A CA 1.494 53.604 52.037 0.121 0.000 0.628 279 A CB -0.625 18.437 19.000 0.103 0.000 0.816 279 A HN 0.466 nan 8.150 nan 0.000 0.444 280 A N 0.222 123.153 122.820 0.184 0.000 1.892 280 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 280 A C 2.115 179.925 177.584 0.377 0.000 1.188 280 A CA 1.715 53.914 52.037 0.269 0.000 0.631 280 A CB -0.779 18.343 19.000 0.205 0.000 0.822 280 A HN 0.491 nan 8.150 nan 0.000 0.447 281 L N -1.066 120.274 121.223 0.196 0.000 2.187 281 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 281 L C 2.781 179.845 176.870 0.324 0.000 1.100 281 L CA 0.945 55.865 54.840 0.134 0.000 0.765 281 L CB -0.369 41.659 42.059 -0.053 0.000 0.904 281 L HN 0.465 nan 8.230 nan 0.000 0.437 282 A N -2.281 120.706 122.820 0.278 0.000 2.208 282 A HA -0.073 4.247 4.320 -0.000 0.000 0.209 282 A C 1.014 178.771 177.584 0.288 0.000 1.161 282 A CA -0.052 52.132 52.037 0.244 0.000 0.782 282 A CB -0.603 18.490 19.000 0.154 0.000 0.816 282 A HN 0.315 nan 8.150 nan 0.000 0.477 283 H N 1.195 120.453 119.070 0.314 0.000 2.897 283 H HA 0.056 4.612 4.556 -0.000 0.000 0.347 283 H C -1.519 173.951 175.328 0.237 0.000 1.068 283 H CA -0.828 55.375 56.048 0.259 0.000 1.426 283 H CB 1.168 31.091 29.762 0.268 0.000 1.410 283 H HN 0.102 nan 8.280 nan 0.000 0.597 284 P HA -0.173 nan 4.420 nan 0.000 0.228 284 P C 1.457 178.891 177.300 0.223 0.000 1.151 284 P CA 0.703 63.863 63.100 0.099 0.000 0.770 284 P CB -0.253 31.427 31.700 -0.033 0.000 0.786 285 F N 0.302 120.425 119.950 0.289 0.000 2.269 285 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 285 F C 1.304 176.933 175.800 -0.286 0.000 1.082 285 F CA 1.181 59.130 58.000 -0.085 0.000 1.360 285 F CB -0.532 38.238 39.000 -0.384 0.000 1.041 285 F HN -0.259 nan 8.300 nan 0.000 0.512 286 F N -0.063 119.904 119.950 0.027 0.000 2.660 286 F HA 0.182 4.709 4.527 -0.000 0.000 0.302 286 F C 2.065 177.731 175.800 -0.223 0.000 1.103 286 F CA -0.003 57.877 58.000 -0.200 0.000 1.340 286 F CB -0.903 38.075 39.000 -0.037 0.000 1.048 286 F HN 0.001 nan 8.300 nan 0.000 0.551 287 Q N 1.177 120.971 119.800 -0.010 0.000 2.234 287 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 287 Q C 1.115 177.066 176.000 -0.081 0.000 0.980 287 Q CA 2.025 57.815 55.803 -0.022 0.000 0.869 287 Q CB 0.006 28.738 28.738 -0.011 0.000 0.912 287 Q HN 0.459 nan 8.270 nan 0.000 0.436 288 D N -1.182 119.134 120.400 -0.140 0.000 2.479 288 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 288 D C 0.134 176.328 176.300 -0.177 0.000 1.177 288 D CA -0.251 53.666 54.000 -0.139 0.000 0.830 288 D CB -0.180 40.541 40.800 -0.131 0.000 1.014 288 D HN 0.102 nan 8.370 nan 0.000 0.503 289 V N 1.816 121.586 119.914 -0.241 0.000 2.872 289 V HA 0.297 4.417 4.120 -0.000 0.000 0.307 289 V C 0.419 176.386 176.094 -0.212 0.000 1.072 289 V CA 0.960 63.091 62.300 -0.282 0.000 1.148 289 V CB 0.934 32.435 31.823 -0.538 0.000 0.954 289 V HN 0.583 nan 8.190 nan 0.000 0.490 290 T N 2.983 117.450 114.554 -0.146 0.000 2.669 290 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 290 T C -0.565 174.108 174.700 -0.045 0.000 1.019 290 T CA -0.763 61.286 62.100 -0.086 0.000 1.039 290 T CB 1.507 70.334 68.868 -0.068 0.000 1.374 290 T HN 0.652 nan 8.240 nan 0.000 0.523 291 K N 1.739 122.128 120.400 -0.019 0.000 2.762 291 K HA 0.462 4.782 4.320 -0.000 0.000 0.180 291 K C -2.678 173.920 176.600 -0.004 0.000 1.067 291 K CA -1.618 54.674 56.287 0.009 0.000 0.973 291 K CB 0.120 32.639 32.500 0.031 0.000 1.290 291 K HN 0.368 nan 8.250 nan 0.000 0.604 292 P HA -0.067 nan 4.420 nan 0.000 0.269 292 P C -0.783 176.507 177.300 -0.017 0.000 1.217 292 P CA -0.600 62.482 63.100 -0.029 0.000 0.783 292 P CB 0.678 32.345 31.700 -0.054 0.000 0.898 293 V N -0.827 119.086 119.914 -0.001 0.000 2.427 293 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 293 V C -2.167 173.942 176.094 0.024 0.000 1.034 293 V CA -2.230 60.077 62.300 0.011 0.000 0.893 293 V CB 0.756 32.589 31.823 0.017 0.000 0.982 293 V HN 0.456 nan 8.190 nan 0.000 0.452 294 P HA 0.135 nan 4.420 nan 0.000 0.272 294 P C -0.729 176.659 177.300 0.147 0.000 1.240 294 P CA -0.045 63.083 63.100 0.047 0.000 0.791 294 P CB 0.380 31.943 31.700 -0.227 0.000 0.978 295 H N 2.365 121.542 119.070 0.178 0.000 2.685 295 H HA 0.310 4.866 4.556 -0.000 0.000 0.286 295 H C -0.788 174.681 175.328 0.236 0.000 1.102 295 H CA -0.589 55.548 56.048 0.149 0.000 1.254 295 H CB 0.053 29.886 29.762 0.117 0.000 1.397 295 H HN 0.257 nan 8.280 nan 0.000 0.473 296 L N 5.524 126.636 121.223 -0.185 0.000 2.265 296 L HA 0.284 4.624 4.340 -0.000 0.000 0.288 296 L C 0.522 177.205 176.870 -0.311 0.000 1.058 296 L CA -0.856 53.898 54.840 -0.143 0.000 0.809 296 L CB 0.997 43.008 42.059 -0.080 0.000 1.179 296 L HN 0.513 nan 8.230 nan 0.000 0.429 297 R N 3.487 123.847 120.500 -0.233 0.000 4.154 297 R HA 0.265 4.605 4.340 -0.000 0.000 0.186 297 R C -0.087 176.192 176.300 -0.036 0.000 1.750 297 R CA 0.034 56.051 56.100 -0.138 0.000 1.431 297 R CB -0.847 29.419 30.300 -0.056 0.000 1.383 297 R HN 0.497 nan 8.270 nan 0.000 0.788 298 L N 0.000 121.203 121.223 -0.033 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.848 54.840 0.014 0.000 0.813 298 L CB 0.000 42.066 42.059 0.011 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502