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 1jdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE EALPPQKIEV LVLLPQDDSY LFSLTRVRPA IEYALRSVEG XXXXXRLLPP DATA SEQUENCE GTRFQVAYED SDcGNRALFS LVDRVAAARG AKPDLILGPV cEYAAAPVAR DATA SEQUENCE LASHWDLPML SAGALAAGFQ HKDSEYSHLT RVAPAYAKMG EMMLALFRHH DATA SEQUENCE HWSRAALVYS DDKLERNcYF TLEGVHEVFQ EEGLHTSIYS FDETKDLDLE DATA SEQUENCE DIVRNIQASE RVVIMcASSD TIRSIMLVAH RHGMTSGDYA FFNIELFNSS DATA SEQUENCE SYGDGSWKRG DKHDFEAKQA YSSLQTVTLL RTVKPEFEKF SMEVKSSVEK DATA SEQUENCE QGLNMEDYVN MFVEGFHDAI LLYVLALHEV LRAGYSKKDG GKIIQQTWNR DATA SEQUENCE TFEGIAGQVS IDANGDRYGD FSVIAMTDVE AGTQEVIGDY FGKEGRFEMR DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 A N 1.857 124.679 122.820 0.004 0.000 2.573 2 A HA -0.073 4.250 4.320 0.005 0.000 0.264 2 A C 0.535 178.118 177.584 -0.003 0.000 0.934 2 A CA 0.544 52.585 52.037 0.006 0.000 0.956 2 A CB -0.127 18.879 19.000 0.011 0.000 0.798 2 A HN 0.537 nan 8.150 nan 0.000 0.439 3 L N 4.448 125.667 121.223 -0.007 0.000 2.475 3 L HA 0.318 4.661 4.340 0.005 0.000 0.250 3 L C -1.403 175.459 176.870 -0.013 0.000 1.224 3 L CA -1.690 53.140 54.840 -0.017 0.000 0.821 3 L CB -0.021 42.023 42.059 -0.026 0.000 1.141 3 L HN 0.583 nan 8.230 nan 0.000 0.494 4 P HA 0.172 nan 4.420 nan 0.000 0.271 4 P C -2.603 174.687 177.300 -0.017 0.000 1.218 4 P CA -1.352 61.738 63.100 -0.017 0.000 0.780 4 P CB -0.067 31.620 31.700 -0.021 0.000 0.901 5 P HA 0.009 nan 4.420 nan 0.000 0.264 5 P C -0.054 177.228 177.300 -0.031 0.000 1.179 5 P CA 0.668 63.760 63.100 -0.014 0.000 0.763 5 P CB 0.225 31.920 31.700 -0.009 0.000 0.806 6 Q N 2.373 122.146 119.800 -0.045 0.000 2.257 6 Q HA 0.370 4.713 4.340 0.005 0.000 0.262 6 Q C -0.205 175.727 176.000 -0.113 0.000 0.997 6 Q CA -0.497 55.259 55.803 -0.079 0.000 0.873 6 Q CB 1.721 30.399 28.738 -0.099 0.000 1.312 6 Q HN 0.249 nan 8.270 nan 0.000 0.450 7 K N 2.357 122.684 120.400 -0.122 0.000 2.530 7 K HA 0.397 4.720 4.320 0.005 0.000 0.230 7 K C -0.563 175.930 176.600 -0.177 0.000 1.002 7 K CA -0.497 55.710 56.287 -0.132 0.000 1.014 7 K CB 0.827 33.281 32.500 -0.078 0.000 1.286 7 K HN 0.472 nan 8.250 nan 0.000 0.480 8 I N 2.471 122.845 120.570 -0.327 0.000 2.352 8 I HA 0.175 4.348 4.170 0.005 0.000 0.290 8 I C 0.441 176.430 176.117 -0.213 0.000 1.036 8 I CA -0.273 60.821 61.300 -0.344 0.000 1.336 8 I CB 0.602 38.154 38.000 -0.745 0.000 1.407 8 I HN 0.323 nan 8.210 nan 0.000 0.497 9 E N 5.575 125.702 120.200 -0.121 0.000 2.134 9 E HA 0.440 4.793 4.350 0.005 0.000 0.278 9 E C -0.582 175.968 176.600 -0.083 0.000 0.959 9 E CA -0.555 55.797 56.400 -0.080 0.000 0.783 9 E CB 2.204 31.862 29.700 -0.070 0.000 1.095 9 E HN 0.490 nan 8.360 nan 0.000 0.399 10 V N 1.778 121.651 119.914 -0.070 0.000 2.555 10 V HA 0.547 4.670 4.120 0.005 0.000 0.302 10 V C -0.602 175.406 176.094 -0.142 0.000 1.038 10 V CA -0.935 61.301 62.300 -0.107 0.000 0.887 10 V CB 1.577 33.351 31.823 -0.082 0.000 0.991 10 V HN 0.598 nan 8.190 nan 0.000 0.434 11 L N 5.174 126.320 121.223 -0.128 0.000 2.305 11 L HA 0.651 4.994 4.340 0.005 0.000 0.284 11 L C -0.888 175.894 176.870 -0.147 0.000 1.013 11 L CA -0.603 54.160 54.840 -0.127 0.000 0.819 11 L CB 1.846 43.872 42.059 -0.055 0.000 1.227 11 L HN 0.701 nan 8.230 nan 0.000 0.417 12 V N 6.514 126.298 119.914 -0.217 0.000 2.370 12 V HA 0.364 4.487 4.120 0.005 0.000 0.283 12 V C 0.041 176.075 176.094 -0.100 0.000 1.023 12 V CA -0.425 61.759 62.300 -0.194 0.000 0.857 12 V CB 1.619 33.278 31.823 -0.273 0.000 0.985 12 V HN 0.575 nan 8.190 nan 0.000 0.443 13 L N 7.200 128.373 121.223 -0.082 0.000 2.337 13 L HA 0.633 4.976 4.340 0.005 0.000 0.269 13 L C -0.613 176.224 176.870 -0.055 0.000 1.018 13 L CA 0.125 54.939 54.840 -0.044 0.000 0.876 13 L CB 0.729 42.776 42.059 -0.021 0.000 1.236 13 L HN 0.469 nan 8.230 nan 0.000 0.436 14 L N 2.981 124.178 121.223 -0.043 0.000 2.397 14 L HA 0.673 5.016 4.340 0.005 0.000 0.251 14 L C -2.587 174.254 176.870 -0.049 0.000 1.064 14 L CA -2.135 52.687 54.840 -0.029 0.000 0.859 14 L CB 2.860 44.893 42.059 -0.042 0.000 1.468 14 L HN 0.198 nan 8.230 nan 0.000 0.411 15 P HA 0.143 nan 4.420 nan 0.000 0.279 15 P C -0.496 176.757 177.300 -0.079 0.000 1.239 15 P CA -0.304 62.692 63.100 -0.174 0.000 0.789 15 P CB 1.091 32.494 31.700 -0.495 0.000 0.933 16 Q N 1.750 121.530 119.800 -0.033 0.000 2.137 16 Q HA -0.077 4.266 4.340 0.005 0.000 0.198 16 Q C 0.323 176.328 176.000 0.008 0.000 0.960 16 Q CA 1.103 56.902 55.803 -0.007 0.000 0.847 16 Q CB -0.724 28.020 28.738 0.009 0.000 0.915 16 Q HN 0.398 nan 8.270 nan 0.000 0.448 17 D N 0.931 121.358 120.400 0.043 0.000 2.451 17 D HA -0.094 4.550 4.640 0.005 0.000 0.254 17 D C -0.374 175.980 176.300 0.091 0.000 1.204 17 D CA 0.311 54.365 54.000 0.089 0.000 0.896 17 D CB 0.430 41.341 40.800 0.185 0.000 1.136 17 D HN 0.200 nan 8.370 nan 0.000 0.499 18 D N 2.382 122.795 120.400 0.023 0.000 2.352 18 D HA -0.107 4.537 4.640 0.005 0.000 0.232 18 D C 1.390 177.662 176.300 -0.046 0.000 1.055 18 D CA 0.180 54.173 54.000 -0.012 0.000 0.891 18 D CB 0.321 41.109 40.800 -0.021 0.000 0.897 18 D HN 0.297 nan 8.370 nan 0.000 0.529 19 S N -0.464 115.194 115.700 -0.071 0.000 2.423 19 S HA -0.110 4.364 4.470 0.005 0.000 0.231 19 S C 0.540 174.934 174.600 -0.342 0.000 1.014 19 S CA 0.479 58.554 58.200 -0.209 0.000 0.965 19 S CB 0.008 63.027 63.200 -0.301 0.000 0.785 19 S HN 0.130 nan 8.310 nan 0.000 0.495 20 Y N 0.828 120.950 120.300 -0.297 0.000 2.301 20 Y HA 0.349 4.908 4.550 0.015 0.000 0.325 20 Y C 1.163 176.750 175.900 -0.521 0.000 1.203 20 Y CA -0.513 57.237 58.100 -0.583 0.000 1.255 20 Y CB 0.599 38.384 38.460 -1.125 0.000 1.232 20 Y HN -0.044 nan 8.280 nan 0.000 0.501 21 L N 1.735 122.771 121.223 -0.313 0.000 2.376 21 L HA -0.136 4.207 4.340 0.005 0.000 0.219 21 L C 0.714 177.596 176.870 0.020 0.000 1.133 21 L CA 1.044 55.878 54.840 -0.009 0.000 0.816 21 L CB -0.329 41.914 42.059 0.307 0.000 0.933 21 L HN 0.689 nan 8.230 nan 0.000 0.449 22 F N -1.693 118.207 119.950 -0.083 0.000 2.772 22 F HA 0.358 4.891 4.527 0.010 0.000 0.302 22 F C 1.139 176.899 175.800 -0.068 0.000 1.136 22 F CA -1.244 56.697 58.000 -0.098 0.000 1.322 22 F CB -1.140 37.621 39.000 -0.398 0.000 0.967 22 F HN -0.105 nan 8.300 nan 0.000 0.513 23 S N 0.207 115.809 115.700 -0.164 0.000 2.576 23 S HA 0.175 4.648 4.470 0.005 0.000 0.272 23 S C 1.210 175.787 174.600 -0.039 0.000 1.352 23 S CA -0.586 57.550 58.200 -0.107 0.000 1.021 23 S CB 0.901 64.057 63.200 -0.073 0.000 0.887 23 S HN 0.493 nan 8.310 nan 0.000 0.542 24 L N 1.347 122.545 121.223 -0.042 0.000 1.990 24 L HA -0.154 4.189 4.340 0.005 0.000 0.213 24 L C 3.272 180.088 176.870 -0.090 0.000 1.072 24 L CA 2.027 56.841 54.840 -0.043 0.000 0.755 24 L CB -1.490 40.556 42.059 -0.020 0.000 0.889 24 L HN 1.063 nan 8.230 nan 0.000 0.432 25 T N -2.406 112.097 114.554 -0.085 0.000 2.803 25 T HA -0.222 4.131 4.350 0.005 0.000 0.269 25 T C 1.997 176.658 174.700 -0.065 0.000 1.052 25 T CA 1.078 63.120 62.100 -0.096 0.000 1.136 25 T CB -0.309 68.516 68.868 -0.071 0.000 0.864 25 T HN 0.266 nan 8.240 nan 0.000 0.467 26 R N 0.144 120.626 120.500 -0.030 0.000 2.115 26 R HA 0.097 4.440 4.340 0.005 0.000 0.226 26 R C 2.458 178.783 176.300 0.041 0.000 1.100 26 R CA 1.148 57.252 56.100 0.006 0.000 0.980 26 R CB -0.321 29.998 30.300 0.032 0.000 0.875 26 R HN 0.356 nan 8.270 nan 0.000 0.445 27 V N 0.264 120.207 119.914 0.047 0.000 2.725 27 V HA -0.079 4.044 4.120 0.005 0.000 0.247 27 V C 2.307 178.448 176.094 0.078 0.000 1.058 27 V CA 0.904 63.265 62.300 0.102 0.000 1.080 27 V CB -0.385 31.474 31.823 0.060 0.000 0.713 27 V HN 0.245 nan 8.190 nan 0.000 0.465 28 R N 0.858 121.341 120.500 -0.028 0.000 2.113 28 R HA -0.205 4.138 4.340 0.005 0.000 0.244 28 R C -0.242 176.059 176.300 0.002 0.000 1.142 28 R CA 2.262 58.300 56.100 -0.104 0.000 0.953 28 R CB -1.287 28.725 30.300 -0.480 0.000 0.860 28 R HN 0.394 nan 8.270 nan 0.000 0.438 29 P HA -0.114 nan 4.420 nan 0.000 0.216 29 P C 0.692 178.091 177.300 0.165 0.000 1.150 29 P CA 2.036 65.165 63.100 0.047 0.000 0.837 29 P CB -0.041 31.650 31.700 -0.015 0.000 0.786 30 A N -1.056 121.885 122.820 0.201 0.000 1.897 30 A HA -0.131 4.192 4.320 0.005 0.000 0.215 30 A C 2.198 180.051 177.584 0.449 0.000 1.181 30 A CA 1.174 53.476 52.037 0.442 0.000 0.620 30 A CB -1.497 17.820 19.000 0.528 0.000 0.821 30 A HN 0.089 nan 8.150 nan 0.000 0.443 31 I N -0.406 120.343 120.570 0.298 0.000 2.179 31 I HA -0.263 3.910 4.170 0.005 0.000 0.242 31 I C 2.496 178.710 176.117 0.163 0.000 1.088 31 I CA 1.637 63.064 61.300 0.211 0.000 1.357 31 I CB -0.356 37.772 38.000 0.213 0.000 1.051 31 I HN 0.421 nan 8.210 nan 0.000 0.409 32 E N -0.286 120.028 120.200 0.189 0.000 2.153 32 E HA -0.281 4.072 4.350 0.005 0.000 0.194 32 E C 2.024 178.723 176.600 0.165 0.000 0.988 32 E CA 1.348 57.833 56.400 0.142 0.000 0.811 32 E CB -0.153 29.619 29.700 0.121 0.000 0.746 32 E HN 0.517 nan 8.360 nan 0.000 0.466 33 Y N 0.660 121.052 120.300 0.153 0.000 2.200 33 Y HA -0.207 4.346 4.550 0.006 0.000 0.290 33 Y C 2.245 178.232 175.900 0.145 0.000 1.137 33 Y CA 1.370 59.601 58.100 0.217 0.000 1.163 33 Y CB -0.038 38.691 38.460 0.450 0.000 0.988 33 Y HN 0.016 nan 8.280 nan 0.000 0.518 34 A N -0.480 122.499 122.820 0.265 0.000 1.930 34 A HA -0.120 4.203 4.320 0.005 0.000 0.217 34 A C 1.961 179.468 177.584 -0.128 0.000 1.175 34 A CA 1.355 53.318 52.037 -0.124 0.000 0.627 34 A CB -0.816 17.833 19.000 -0.585 0.000 0.815 34 A HN 0.442 nan 8.150 nan 0.000 0.443 35 L N -0.494 120.647 121.223 -0.135 0.000 2.056 35 L HA -0.013 4.331 4.340 0.005 0.000 0.207 35 L C 2.427 179.214 176.870 -0.139 0.000 1.078 35 L CA 1.737 56.426 54.840 -0.250 0.000 0.749 35 L CB -1.179 40.718 42.059 -0.271 0.000 0.901 35 L HN 0.383 nan 8.230 nan 0.000 0.433 36 R N -1.140 119.310 120.500 -0.084 0.000 2.103 36 R HA -0.179 4.164 4.340 0.005 0.000 0.242 36 R C 2.580 178.828 176.300 -0.085 0.000 1.142 36 R CA 1.657 57.703 56.100 -0.089 0.000 0.960 36 R CB -0.343 29.868 30.300 -0.148 0.000 0.858 36 R HN 0.313 nan 8.270 nan 0.000 0.439 37 S N -0.520 115.135 115.700 -0.074 0.000 2.453 37 S HA -0.062 4.411 4.470 0.005 0.000 0.231 37 S C 1.789 176.380 174.600 -0.016 0.000 1.005 37 S CA 1.063 59.250 58.200 -0.022 0.000 0.949 37 S CB -0.008 63.239 63.200 0.079 0.000 0.774 37 S HN 0.313 nan 8.310 nan 0.000 0.510 38 V N 0.432 120.318 119.914 -0.047 0.000 2.878 38 V HA 0.212 4.335 4.120 0.005 0.000 0.250 38 V C 1.176 177.274 176.094 0.007 0.000 1.075 38 V CA 0.910 63.192 62.300 -0.030 0.000 1.096 38 V CB -0.912 30.870 31.823 -0.068 0.000 0.724 38 V HN 0.683 nan 8.190 nan 0.000 0.467 39 E N 1.566 121.770 120.200 0.006 0.000 2.232 39 E HA 0.548 4.902 4.350 0.005 0.000 0.296 39 E C 0.552 177.165 176.600 0.021 0.000 1.372 39 E CA 0.330 56.754 56.400 0.039 0.000 1.527 39 E CB -0.379 29.355 29.700 0.056 0.000 1.424 39 E HN 0.809 nan 8.360 nan 0.000 0.485 47 L N 1.339 122.523 121.223 -0.065 0.000 2.642 47 L HA 0.261 4.605 4.340 0.005 0.000 0.233 47 L C 0.152 177.137 176.870 0.192 0.000 1.077 47 L CA 0.211 54.954 54.840 -0.161 0.000 0.879 47 L CB 0.263 42.133 42.059 -0.315 0.000 1.151 47 L HN 0.260 nan 8.230 nan 0.000 0.495 48 L N -0.023 121.281 121.223 0.134 0.000 2.375 48 L HA 0.428 4.771 4.340 0.005 0.000 0.268 48 L C -2.074 174.856 176.870 0.100 0.000 1.058 48 L CA -1.899 53.024 54.840 0.138 0.000 0.803 48 L CB -0.147 41.993 42.059 0.135 0.000 1.212 48 L HN -0.281 nan 8.230 nan 0.000 0.451 49 P HA 0.064 nan 4.420 nan 0.000 0.265 49 P C -2.438 174.886 177.300 0.040 0.000 1.193 49 P CA -0.634 62.490 63.100 0.039 0.000 0.765 49 P CB -0.235 31.472 31.700 0.012 0.000 0.823 50 P HA -0.058 nan 4.420 nan 0.000 0.268 50 P C 0.872 178.188 177.300 0.028 0.000 1.208 50 P CA 0.901 64.021 63.100 0.034 0.000 0.777 50 P CB 0.316 32.032 31.700 0.026 0.000 0.875 51 G N 0.922 109.741 108.800 0.032 0.000 2.205 51 G HA2 -0.224 3.739 3.960 0.005 0.000 0.261 51 G HA3 -0.224 3.739 3.960 0.005 0.000 0.261 51 G C 0.361 175.277 174.900 0.027 0.000 0.980 51 G CA 0.322 45.438 45.100 0.026 0.000 0.632 51 G HN 0.685 nan 8.290 nan 0.000 0.533 52 T N 1.664 116.238 114.554 0.034 0.000 2.928 52 T HA 0.479 4.832 4.350 0.005 0.000 0.305 52 T C 0.703 175.434 174.700 0.052 0.000 1.035 52 T CA 0.428 62.538 62.100 0.017 0.000 1.145 52 T CB 0.640 69.524 68.868 0.027 0.000 0.963 52 T HN 0.492 nan 8.240 nan 0.000 0.545 53 R N 1.149 121.643 120.500 -0.009 0.000 2.807 53 R HA 0.566 4.909 4.340 0.005 0.000 0.276 53 R C -1.335 174.940 176.300 -0.042 0.000 0.979 53 R CA -0.725 55.411 56.100 0.060 0.000 0.928 53 R CB 1.593 31.917 30.300 0.040 0.000 1.191 53 R HN 0.434 nan 8.270 nan 0.000 0.471 54 F N 1.030 120.996 119.950 0.027 0.000 2.467 54 F HA 0.315 4.845 4.527 0.006 0.000 0.336 54 F C 0.123 175.927 175.800 0.006 0.000 1.123 54 F CA -0.582 57.431 58.000 0.021 0.000 0.964 54 F CB 1.935 40.952 39.000 0.029 0.000 1.136 54 F HN 0.024 nan 8.300 nan 0.000 0.447 55 Q N 3.463 123.330 119.800 0.112 0.000 2.348 55 Q HA 0.486 4.829 4.340 0.005 0.000 0.265 55 Q C -1.124 174.892 176.000 0.028 0.000 0.998 55 Q CA -0.555 55.283 55.803 0.058 0.000 0.831 55 Q CB 2.586 31.328 28.738 0.007 0.000 1.251 55 Q HN 0.400 nan 8.270 nan 0.000 0.456 56 V N 1.715 121.629 119.914 -0.000 0.000 2.384 56 V HA 0.643 4.766 4.120 0.005 0.000 0.287 56 V C -0.225 175.706 176.094 -0.273 0.000 1.020 56 V CA -0.841 61.356 62.300 -0.172 0.000 0.850 56 V CB 1.546 33.225 31.823 -0.239 0.000 0.987 56 V HN 0.770 nan 8.190 nan 0.000 0.436 57 A N 4.821 127.456 122.820 -0.308 0.000 2.276 57 A HA 0.780 5.103 4.320 0.005 0.000 0.316 57 A C -1.146 176.219 177.584 -0.366 0.000 1.229 57 A CA -0.360 51.548 52.037 -0.214 0.000 0.851 57 A CB 0.313 19.252 19.000 -0.101 0.000 1.165 57 A HN 0.743 nan 8.150 nan 0.000 0.513 58 Y N 1.291 121.585 120.300 -0.010 0.000 2.353 58 Y HA 0.511 5.064 4.550 0.006 0.000 0.340 58 Y C 0.403 176.293 175.900 -0.018 0.000 0.972 58 Y CA -0.135 57.950 58.100 -0.025 0.000 1.157 58 Y CB 1.449 39.893 38.460 -0.027 0.000 1.157 58 Y HN 0.760 nan 8.280 nan 0.000 0.495 59 E N 1.919 122.162 120.200 0.071 0.000 2.222 59 E HA 0.189 4.543 4.350 0.005 0.000 0.267 59 E C -1.549 175.073 176.600 0.037 0.000 0.884 59 E CA -0.905 55.525 56.400 0.050 0.000 0.764 59 E CB 1.082 30.798 29.700 0.027 0.000 1.169 59 E HN 0.482 nan 8.360 nan 0.000 0.413 60 D N 1.740 122.161 120.400 0.036 0.000 2.382 60 D HA -0.003 4.640 4.640 0.005 0.000 0.259 60 D C 0.660 176.963 176.300 0.005 0.000 1.224 60 D CA 0.510 54.520 54.000 0.017 0.000 0.894 60 D CB 0.809 41.623 40.800 0.024 0.000 1.127 60 D HN 0.364 nan 8.370 nan 0.000 0.487 61 S N 2.805 118.491 115.700 -0.023 0.000 2.501 61 S HA -0.071 4.402 4.470 0.005 0.000 0.220 61 S C 1.040 175.612 174.600 -0.047 0.000 0.997 61 S CA 0.567 58.746 58.200 -0.036 0.000 0.919 61 S CB -0.068 63.103 63.200 -0.048 0.000 0.778 61 S HN 0.628 nan 8.310 nan 0.000 0.523 62 D N -0.327 120.042 120.400 -0.052 0.000 2.983 62 D HA -0.255 4.388 4.640 0.005 0.000 0.225 62 D C 0.388 176.652 176.300 -0.060 0.000 1.174 62 D CA 0.716 54.694 54.000 -0.037 0.000 0.831 62 D CB -2.420 38.383 40.800 0.005 0.000 1.104 62 D HN 0.818 nan 8.370 nan 0.000 0.421 63 c N -1.966 116.558 118.600 -0.127 0.000 4.165 63 c HA 0.043 4.616 4.570 0.005 0.000 0.299 63 c C 1.153 175.250 174.090 0.012 0.000 1.445 63 c CA 1.662 57.936 56.329 -0.093 0.000 2.029 63 c CB -1.867 40.531 42.510 -0.188 0.000 1.288 63 c HN 1.012 nan 8.230 nan 0.000 0.752 64 G N -0.205 108.585 108.800 -0.016 0.000 2.726 64 G HA2 0.370 4.333 3.960 0.005 0.000 0.198 64 G HA3 0.370 4.333 3.960 0.005 0.000 0.198 64 G C 0.357 175.188 174.900 -0.116 0.000 1.195 64 G CA 0.444 45.531 45.100 -0.021 0.000 0.951 64 G HN 0.183 nan 8.290 nan 0.000 0.532 65 N N -0.181 118.392 118.700 -0.212 0.000 2.289 65 N HA -0.078 4.665 4.740 0.005 0.000 0.184 65 N C 1.987 177.006 175.510 -0.818 0.000 1.016 65 N CA 0.847 53.580 53.050 -0.530 0.000 0.872 65 N CB -0.198 37.920 38.487 -0.614 0.000 0.973 65 N HN 0.473 nan 8.380 nan 0.000 0.433 66 R N 1.045 121.310 120.500 -0.393 0.000 2.103 66 R HA -0.106 4.237 4.340 0.005 0.000 0.242 66 R C 2.014 178.264 176.300 -0.083 0.000 1.142 66 R CA 1.514 57.532 56.100 -0.137 0.000 0.960 66 R CB -0.321 29.991 30.300 0.019 0.000 0.858 66 R HN 0.206 nan 8.270 nan 0.000 0.439 67 A N 0.821 123.580 122.820 -0.102 0.000 1.873 67 A HA -0.223 4.101 4.320 0.005 0.000 0.218 67 A C 2.075 179.648 177.584 -0.018 0.000 1.193 67 A CA 1.742 53.754 52.037 -0.040 0.000 0.629 67 A CB -0.833 18.142 19.000 -0.043 0.000 0.826 67 A HN 0.427 nan 8.150 nan 0.000 0.447 68 L N -0.971 120.195 121.223 -0.096 0.000 2.017 68 L HA -0.110 4.234 4.340 0.005 0.000 0.208 68 L C 2.360 179.317 176.870 0.145 0.000 1.073 68 L CA 1.944 56.771 54.840 -0.022 0.000 0.745 68 L CB -0.628 41.369 42.059 -0.102 0.000 0.894 68 L HN 0.478 nan 8.230 nan 0.000 0.432 69 F N -0.803 119.176 119.950 0.049 0.000 2.091 69 F HA -0.285 4.245 4.527 0.005 0.000 0.299 69 F C 2.521 178.355 175.800 0.056 0.000 1.103 69 F CA 0.989 59.019 58.000 0.049 0.000 1.228 69 F CB -0.564 38.459 39.000 0.039 0.000 0.984 69 F HN 0.111 nan 8.300 nan 0.000 0.477 70 S N 0.535 116.384 115.700 0.249 0.000 2.383 70 S HA -0.135 4.338 4.470 0.005 0.000 0.227 70 S C 1.993 176.676 174.600 0.137 0.000 1.026 70 S CA 0.600 58.893 58.200 0.155 0.000 0.981 70 S CB -0.428 62.836 63.200 0.106 0.000 0.818 70 S HN 0.297 nan 8.310 nan 0.000 0.472 71 L N 1.573 122.885 121.223 0.149 0.000 1.994 71 L HA -0.118 4.225 4.340 0.005 0.000 0.208 71 L C 2.211 179.220 176.870 0.231 0.000 1.071 71 L CA 1.577 56.523 54.840 0.177 0.000 0.745 71 L CB -0.549 41.628 42.059 0.197 0.000 0.892 71 L HN 0.193 nan 8.230 nan 0.000 0.431 72 V N 0.205 120.276 119.914 0.261 0.000 2.287 72 V HA -0.319 3.804 4.120 0.005 0.000 0.248 72 V C 2.216 178.420 176.094 0.184 0.000 1.053 72 V CA 2.121 64.593 62.300 0.287 0.000 1.027 72 V CB -0.647 31.329 31.823 0.255 0.000 0.646 72 V HN 0.486 nan 8.190 nan 0.000 0.447 73 D N -0.446 120.040 120.400 0.143 0.000 2.144 73 D HA -0.130 4.513 4.640 0.005 0.000 0.199 73 D C 2.439 178.775 176.300 0.061 0.000 0.984 73 D CA 1.118 55.170 54.000 0.087 0.000 0.834 73 D CB -0.206 40.639 40.800 0.076 0.000 0.955 73 D HN 0.364 nan 8.370 nan 0.000 0.465 74 R N 0.100 120.639 120.500 0.065 0.000 2.075 74 R HA -0.053 4.290 4.340 0.005 0.000 0.232 74 R C 2.389 178.689 176.300 0.000 0.000 1.126 74 R CA 0.616 56.734 56.100 0.030 0.000 0.963 74 R CB -0.288 30.029 30.300 0.028 0.000 0.858 74 R HN 0.063 nan 8.270 nan 0.000 0.435 75 V N 0.972 120.885 119.914 -0.001 0.000 2.295 75 V HA -0.265 3.858 4.120 0.005 0.000 0.246 75 V C 2.438 178.496 176.094 -0.061 0.000 1.049 75 V CA 2.049 64.295 62.300 -0.090 0.000 1.024 75 V CB -0.764 30.934 31.823 -0.208 0.000 0.648 75 V HN 0.426 nan 8.190 nan 0.000 0.447 76 A N 0.022 122.841 122.820 -0.001 0.000 1.883 76 A HA -0.160 4.163 4.320 0.005 0.000 0.217 76 A C 2.431 180.011 177.584 -0.006 0.000 1.186 76 A CA 2.294 54.335 52.037 0.006 0.000 0.624 76 A CB -0.891 18.132 19.000 0.038 0.000 0.822 76 A HN 0.594 nan 8.150 nan 0.000 0.444 77 A N -0.308 122.511 122.820 -0.001 0.000 1.933 77 A HA 0.201 4.524 4.320 0.005 0.000 0.218 77 A C 2.207 179.779 177.584 -0.018 0.000 1.175 77 A CA 1.821 53.854 52.037 -0.006 0.000 0.628 77 A CB -0.830 18.171 19.000 0.001 0.000 0.814 77 A HN 1.188 nan 8.150 nan 0.000 0.444 78 A N -0.959 121.843 122.820 -0.031 0.000 2.291 78 A HA 0.276 4.599 4.320 0.005 0.000 0.220 78 A C 0.827 178.378 177.584 -0.054 0.000 1.262 78 A CA 0.152 52.163 52.037 -0.043 0.000 0.867 78 A CB -0.416 18.550 19.000 -0.056 0.000 0.888 78 A HN 0.431 nan 8.150 nan 0.000 0.487 79 R N -2.026 118.447 120.500 -0.046 0.000 3.516 79 R HA -0.248 4.095 4.340 0.005 0.000 0.271 79 R C 0.996 177.254 176.300 -0.071 0.000 1.098 79 R CA 0.940 57.012 56.100 -0.047 0.000 0.732 79 R CB -2.675 27.603 30.300 -0.037 0.000 1.152 79 R HN 1.697 nan 8.270 nan 0.000 0.455 80 G N -2.149 106.589 108.800 -0.104 0.000 2.195 80 G HA2 -0.223 3.740 3.960 0.005 0.000 0.224 80 G HA3 -0.223 3.740 3.960 0.005 0.000 0.224 80 G C 0.279 175.047 174.900 -0.220 0.000 0.990 80 G CA 0.282 45.283 45.100 -0.165 0.000 0.639 80 G HN 0.953 nan 8.290 nan 0.000 0.514 81 A N 0.390 123.111 122.820 -0.165 0.000 2.440 81 A HA 0.666 4.989 4.320 0.005 0.000 0.251 81 A C 0.416 177.876 177.584 -0.207 0.000 1.089 81 A CA 0.586 52.526 52.037 -0.161 0.000 0.779 81 A CB 0.363 19.300 19.000 -0.106 0.000 1.022 81 A HN 0.452 nan 8.150 nan 0.000 0.492 82 K N 2.887 123.155 120.400 -0.219 0.000 2.267 82 K HA 0.540 4.863 4.320 0.005 0.000 0.246 82 K C -2.616 173.915 176.600 -0.115 0.000 0.954 82 K CA -1.867 54.287 56.287 -0.223 0.000 0.824 82 K CB 1.552 33.861 32.500 -0.320 0.000 1.167 82 K HN 0.554 nan 8.250 nan 0.000 0.431 83 P HA -0.003 nan 4.420 nan 0.000 0.270 83 P C -0.613 176.662 177.300 -0.041 0.000 1.223 83 P CA 0.002 63.070 63.100 -0.052 0.000 0.785 83 P CB 0.695 32.374 31.700 -0.034 0.000 0.923 84 D N -0.184 120.185 120.400 -0.052 0.000 2.305 84 D HA 0.127 4.770 4.640 0.005 0.000 0.206 84 D C 0.471 176.734 176.300 -0.061 0.000 0.974 84 D CA 0.884 54.870 54.000 -0.022 0.000 0.871 84 D CB 0.512 41.308 40.800 -0.007 0.000 0.947 84 D HN 0.204 nan 8.370 nan 0.000 0.516 85 L N 0.947 122.080 121.223 -0.150 0.000 2.526 85 L HA 0.386 4.729 4.340 0.005 0.000 0.263 85 L C -1.647 175.146 176.870 -0.127 0.000 0.943 85 L CA -0.504 54.190 54.840 -0.244 0.000 0.859 85 L CB 2.574 44.248 42.059 -0.641 0.000 1.313 85 L HN -0.284 nan 8.230 nan 0.000 0.406 86 I N 4.729 125.268 120.570 -0.052 0.000 2.404 86 I HA 0.351 4.525 4.170 0.005 0.000 0.293 86 I C -1.087 175.038 176.117 0.013 0.000 0.992 86 I CA -0.791 60.502 61.300 -0.011 0.000 1.149 86 I CB 1.993 40.018 38.000 0.042 0.000 1.315 86 I HN 0.294 nan 8.210 nan 0.000 0.446 87 L N 5.503 126.731 121.223 0.009 0.000 2.325 87 L HA 0.797 5.140 4.340 0.005 0.000 0.281 87 L C 0.400 177.321 176.870 0.085 0.000 1.004 87 L CA 0.123 55.030 54.840 0.113 0.000 0.823 87 L CB 0.827 42.912 42.059 0.043 0.000 1.236 87 L HN 0.857 nan 8.230 nan 0.000 0.415 88 G N 4.783 113.734 108.800 0.251 0.000 2.728 88 G HA2 -0.123 3.840 3.960 0.005 0.000 0.294 88 G HA3 -0.123 3.840 3.960 0.005 0.000 0.294 88 G C -3.008 171.910 174.900 0.030 0.000 1.342 88 G CA -1.077 44.115 45.100 0.153 0.000 0.866 88 G HN 0.412 nan 8.290 nan 0.000 0.534 89 P HA 0.429 nan 4.420 nan 0.000 0.274 89 P C 0.936 178.169 177.300 -0.111 0.000 1.260 89 P CA -0.227 62.843 63.100 -0.049 0.000 0.793 89 P CB 0.934 32.600 31.700 -0.056 0.000 1.048 90 V N -0.677 119.109 119.914 -0.215 0.000 2.788 90 V HA -0.026 4.097 4.120 0.005 0.000 0.241 90 V C 0.709 176.544 176.094 -0.432 0.000 1.083 90 V CA 0.863 62.882 62.300 -0.468 0.000 1.103 90 V CB -0.015 31.141 31.823 -1.112 0.000 0.800 90 V HN 0.567 nan 8.190 nan 0.000 0.476 91 c N 2.622 121.054 118.600 -0.281 0.000 2.590 91 c HA 0.025 4.599 4.570 0.005 0.000 0.411 91 c C 2.127 176.187 174.090 -0.051 0.000 1.420 91 c CA -0.501 55.781 56.329 -0.078 0.000 1.643 91 c CB -0.344 42.199 42.510 0.055 0.000 2.528 91 c HN 0.538 nan 8.230 nan 0.000 0.606 92 E N 2.181 122.341 120.200 -0.067 0.000 2.086 92 E HA -0.226 4.127 4.350 0.005 0.000 0.200 92 E C 1.435 177.999 176.600 -0.059 0.000 1.012 92 E CA 1.995 58.307 56.400 -0.147 0.000 0.812 92 E CB -0.335 29.008 29.700 -0.595 0.000 0.743 92 E HN 0.901 nan 8.360 nan 0.000 0.453 93 Y N 0.454 120.822 120.300 0.113 0.000 2.439 93 Y HA 0.033 4.586 4.550 0.004 0.000 0.292 93 Y C 2.384 178.321 175.900 0.062 0.000 1.130 93 Y CA 0.724 58.889 58.100 0.108 0.000 1.254 93 Y CB -0.369 38.162 38.460 0.119 0.000 1.000 93 Y HN 0.062 nan 8.280 nan 0.000 0.554 94 A N -0.212 122.705 122.820 0.162 0.000 1.898 94 A HA 0.044 4.367 4.320 0.005 0.000 0.214 94 A C 2.394 180.008 177.584 0.050 0.000 1.183 94 A CA 1.303 53.377 52.037 0.062 0.000 0.622 94 A CB -1.000 18.008 19.000 0.012 0.000 0.824 94 A HN 0.328 nan 8.150 nan 0.000 0.444 95 A N -0.003 122.843 122.820 0.043 0.000 1.930 95 A HA 0.226 4.550 4.320 0.005 0.000 0.217 95 A C 2.454 180.148 177.584 0.183 0.000 1.175 95 A CA 1.813 53.861 52.037 0.017 0.000 0.627 95 A CB -0.917 17.962 19.000 -0.202 0.000 0.815 95 A HN 0.969 nan 8.150 nan 0.000 0.443 96 A N 0.548 123.573 122.820 0.340 0.000 1.883 96 A HA -0.087 4.236 4.320 0.005 0.000 0.217 96 A C 0.476 178.241 177.584 0.302 0.000 1.186 96 A CA 1.847 54.141 52.037 0.428 0.000 0.624 96 A CB -1.478 17.653 19.000 0.219 0.000 0.822 96 A HN 0.524 nan 8.150 nan 0.000 0.444 97 P HA -0.065 nan 4.420 nan 0.000 0.216 97 P C 1.618 178.949 177.300 0.052 0.000 1.153 97 P CA 1.389 64.536 63.100 0.079 0.000 0.844 97 P CB -0.277 31.442 31.700 0.031 0.000 0.787 98 V N 1.039 120.990 119.914 0.062 0.000 2.392 98 V HA -0.238 3.885 4.120 0.005 0.000 0.249 98 V C 2.879 179.020 176.094 0.078 0.000 1.059 98 V CA 2.262 64.591 62.300 0.048 0.000 1.051 98 V CB -1.767 30.084 31.823 0.046 0.000 0.658 98 V HN 0.107 nan 8.190 nan 0.000 0.455 99 A N -0.081 122.834 122.820 0.159 0.000 1.902 99 A HA -0.209 4.114 4.320 0.005 0.000 0.217 99 A C 2.392 180.089 177.584 0.189 0.000 1.181 99 A CA 1.711 53.892 52.037 0.240 0.000 0.623 99 A CB -0.479 18.793 19.000 0.453 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 R N -0.690 119.891 120.500 0.134 0.000 2.083 100 R HA -0.070 4.273 4.340 0.005 0.000 0.237 100 R C 2.076 178.313 176.300 -0.106 0.000 1.137 100 R CA 1.523 57.606 56.100 -0.028 0.000 0.951 100 R CB -0.535 29.723 30.300 -0.070 0.000 0.851 100 R HN 0.497 nan 8.270 nan 0.000 0.434 101 L N 0.011 121.134 121.223 -0.165 0.000 2.093 101 L HA -0.124 4.219 4.340 0.005 0.000 0.208 101 L C 2.629 179.354 176.870 -0.241 0.000 1.085 101 L CA 1.015 55.623 54.840 -0.387 0.000 0.755 101 L CB -0.456 41.270 42.059 -0.555 0.000 0.904 101 L HN 0.260 nan 8.230 nan 0.000 0.435 102 A N -1.076 121.722 122.820 -0.037 0.000 1.933 102 A HA -0.232 4.091 4.320 0.005 0.000 0.218 102 A C 2.523 180.058 177.584 -0.082 0.000 1.175 102 A CA 2.005 54.082 52.037 0.065 0.000 0.628 102 A CB -0.609 18.465 19.000 0.124 0.000 0.814 102 A HN 0.397 nan 8.150 nan 0.000 0.444 103 S N -1.226 114.404 115.700 -0.118 0.000 2.368 103 S HA -0.225 4.248 4.470 0.005 0.000 0.224 103 S C 2.031 176.444 174.600 -0.313 0.000 1.029 103 S CA 1.688 59.690 58.200 -0.331 0.000 0.988 103 S CB -0.522 62.659 63.200 -0.032 0.000 0.838 103 S HN 0.797 nan 8.310 nan 0.000 0.462 104 H N -0.659 118.258 119.070 -0.255 0.000 2.389 104 H HA -0.009 4.550 4.556 0.005 0.000 0.299 104 H C 1.278 176.572 175.328 -0.057 0.000 1.081 104 H CA 2.045 57.967 56.048 -0.210 0.000 1.345 104 H CB -0.290 29.274 29.762 -0.329 0.000 1.393 104 H HN 0.482 nan 8.280 nan 0.000 0.520 105 W N 0.759 121.921 121.300 -0.230 0.000 3.290 105 W HA 0.225 4.887 4.660 0.005 0.000 0.287 105 W C 0.370 176.769 176.519 -0.200 0.000 1.288 105 W CA 0.688 57.892 57.345 -0.235 0.000 1.725 105 W CB -0.487 28.914 29.460 -0.098 0.000 1.103 105 W HN 0.325 nan 8.180 nan 0.000 0.670 106 D N 0.408 120.740 120.400 -0.113 0.000 2.800 106 D HA -0.182 4.461 4.640 0.005 0.000 0.232 106 D C -0.510 175.849 176.300 0.099 0.000 1.137 106 D CA 0.636 54.562 54.000 -0.123 0.000 0.718 106 D CB -1.263 39.553 40.800 0.027 0.000 1.084 106 D HN 0.057 nan 8.370 nan 0.000 0.432 107 L N -0.099 121.196 121.223 0.119 0.000 2.325 107 L HA 0.609 4.952 4.340 0.005 0.000 0.278 107 L C -1.863 175.149 176.870 0.237 0.000 1.023 107 L CA -1.950 52.995 54.840 0.175 0.000 0.811 107 L CB 1.590 43.752 42.059 0.172 0.000 1.249 107 L HN -0.096 nan 8.230 nan 0.000 0.431 108 P HA 0.178 nan 4.420 nan 0.000 0.280 108 P C -1.113 176.277 177.300 0.149 0.000 1.244 108 P CA -0.387 62.834 63.100 0.201 0.000 0.784 108 P CB 1.575 33.400 31.700 0.207 0.000 0.913 109 M N 4.007 123.704 119.600 0.161 0.000 2.142 109 M HA 0.373 4.856 4.480 0.005 0.000 0.299 109 M C -1.988 174.375 176.300 0.106 0.000 0.960 109 M CA -0.966 54.404 55.300 0.118 0.000 0.920 109 M CB 1.008 33.680 32.600 0.120 0.000 1.541 109 M HN 0.094 nan 8.290 nan 0.000 0.429 110 L N 3.309 124.586 121.223 0.091 0.000 2.329 110 L HA 0.722 5.065 4.340 0.005 0.000 0.279 110 L C -0.446 176.460 176.870 0.060 0.000 1.014 110 L CA -0.035 54.847 54.840 0.071 0.000 0.814 110 L CB 2.109 44.225 42.059 0.096 0.000 1.257 110 L HN 0.749 nan 8.230 nan 0.000 0.424 111 S N 0.927 116.578 115.700 -0.082 0.000 2.541 111 S HA 0.772 5.245 4.470 0.005 0.000 0.271 111 S C 0.083 174.419 174.600 -0.440 0.000 1.133 111 S CA 0.064 58.158 58.200 -0.178 0.000 0.876 111 S CB 1.730 64.838 63.200 -0.154 0.000 1.105 111 S HN 0.680 nan 8.310 nan 0.000 0.470 112 A N 2.569 124.915 122.820 -0.790 0.000 2.345 112 A HA 0.620 4.943 4.320 0.005 0.000 0.225 112 A C 0.927 178.353 177.584 -0.263 0.000 1.243 112 A CA 0.594 52.284 52.037 -0.579 0.000 0.875 112 A CB -0.664 17.896 19.000 -0.732 0.000 0.929 112 A HN 0.971 nan 8.150 nan 0.000 0.502 113 G N -2.694 105.943 108.800 -0.272 0.000 3.234 113 G HA2 0.529 4.493 3.960 0.005 0.000 0.159 113 G HA3 0.529 4.493 3.960 0.005 0.000 0.159 113 G C 0.584 175.243 174.900 -0.402 0.000 1.175 113 G CA -0.053 44.887 45.100 -0.267 0.000 0.900 113 G HN 1.454 nan 8.290 nan 0.000 0.621 114 A N -1.326 121.207 122.820 -0.479 0.000 2.687 114 A HA -0.110 4.213 4.320 0.005 0.000 0.299 114 A C 1.217 178.466 177.584 -0.558 0.000 1.497 114 A CA 0.899 52.471 52.037 -0.775 0.000 0.751 114 A CB -1.576 16.647 19.000 -1.295 0.000 1.048 114 A HN 0.784 nan 8.150 nan 0.000 0.464 115 L N -0.939 120.035 121.223 -0.414 0.000 2.552 115 L HA 0.262 4.605 4.340 0.005 0.000 0.227 115 L C 1.885 178.573 176.870 -0.303 0.000 1.146 115 L CA 1.275 55.803 54.840 -0.519 0.000 0.858 115 L CB -1.805 39.599 42.059 -1.092 0.000 0.969 115 L HN 0.865 nan 8.230 nan 0.000 0.451 116 A N -0.455 122.316 122.820 -0.082 0.000 2.483 116 A HA 0.390 4.714 4.320 0.005 0.000 0.238 116 A C 1.740 179.338 177.584 0.024 0.000 1.070 116 A CA 0.538 52.562 52.037 -0.021 0.000 0.770 116 A CB 0.252 18.939 19.000 -0.523 0.000 1.008 116 A HN 0.340 nan 8.150 nan 0.000 0.497 117 A N 2.220 125.065 122.820 0.041 0.000 1.948 117 A HA -0.013 4.311 4.320 0.005 0.000 0.220 117 A C 2.257 179.834 177.584 -0.012 0.000 1.177 117 A CA 2.414 54.461 52.037 0.016 0.000 0.636 117 A CB -1.289 17.737 19.000 0.045 0.000 0.815 117 A HN 1.536 nan 8.150 nan 0.000 0.449 118 G N -1.300 107.439 108.800 -0.102 0.000 2.450 118 G HA2 -0.193 3.770 3.960 0.005 0.000 0.220 118 G HA3 -0.193 3.770 3.960 0.005 0.000 0.220 118 G C 1.214 175.974 174.900 -0.234 0.000 1.130 118 G CA 0.973 45.992 45.100 -0.136 0.000 0.760 118 G HN 0.528 nan 8.290 nan 0.000 0.557 119 F N 0.342 120.092 119.950 -0.333 0.000 2.771 119 F HA 0.094 4.624 4.527 0.005 0.000 0.299 119 F C 2.668 178.326 175.800 -0.236 0.000 1.177 119 F CA 0.669 58.350 58.000 -0.532 0.000 1.450 119 F CB 0.091 38.768 39.000 -0.538 0.000 1.114 119 F HN 0.177 nan 8.300 nan 0.000 0.587 120 Q N -0.310 119.444 119.800 -0.076 0.000 2.172 120 Q HA -0.129 4.214 4.340 0.005 0.000 0.200 120 Q C -0.044 175.781 176.000 -0.292 0.000 0.964 120 Q CA 0.828 56.485 55.803 -0.245 0.000 0.855 120 Q CB -0.006 28.497 28.738 -0.392 0.000 0.918 120 Q HN 0.434 nan 8.270 nan 0.000 0.444 121 H N 0.167 119.300 119.070 0.105 0.000 2.969 121 H HA 0.128 4.687 4.556 0.005 0.000 0.269 121 H C -0.241 175.228 175.328 0.235 0.000 1.223 121 H CA 0.122 56.255 56.048 0.141 0.000 1.400 121 H CB 0.535 30.370 29.762 0.122 0.000 1.500 121 H HN 0.024 nan 8.280 nan 0.000 0.486 122 K N 2.066 122.611 120.400 0.241 0.000 2.440 122 K HA 0.018 4.341 4.320 0.005 0.000 0.206 122 K C 0.310 177.061 176.600 0.251 0.000 1.025 122 K CA -0.046 56.421 56.287 0.299 0.000 1.135 122 K CB 0.677 33.374 32.500 0.329 0.000 0.856 122 K HN 0.491 nan 8.250 nan 0.000 0.502 123 D N 0.854 121.372 120.400 0.196 0.000 2.182 123 D HA -0.094 4.549 4.640 0.005 0.000 0.201 123 D C 1.056 177.425 176.300 0.115 0.000 0.986 123 D CA 1.329 55.416 54.000 0.144 0.000 0.847 123 D CB 0.434 41.303 40.800 0.115 0.000 0.942 123 D HN 0.049 nan 8.370 nan 0.000 0.467 124 S N -1.415 114.341 115.700 0.094 0.000 4.736 124 S HA 0.000 4.474 4.470 0.005 0.000 0.170 124 S C 1.530 176.127 174.600 -0.004 0.000 1.074 124 S CA -0.199 58.030 58.200 0.048 0.000 1.250 124 S CB 0.295 63.499 63.200 0.008 0.000 1.772 124 S HN 0.105 nan 8.310 nan 0.000 0.633 125 E N 0.655 120.770 120.200 -0.142 0.000 2.070 125 E HA -0.166 4.187 4.350 0.005 0.000 0.197 125 E C 0.190 176.542 176.600 -0.413 0.000 1.004 125 E CA 1.530 57.689 56.400 -0.401 0.000 0.805 125 E CB -0.119 29.150 29.700 -0.719 0.000 0.744 125 E HN 0.667 nan 8.360 nan 0.000 0.451 126 Y N 0.669 121.068 120.300 0.164 0.000 2.720 126 Y HA 0.203 4.757 4.550 0.006 0.000 0.277 126 Y C 0.354 176.413 175.900 0.265 0.000 1.144 126 Y CA -0.719 57.511 58.100 0.217 0.000 1.221 126 Y CB 0.508 39.119 38.460 0.250 0.000 1.163 126 Y HN -0.017 nan 8.280 nan 0.000 0.537 127 S N -1.349 114.568 115.700 0.362 0.000 2.584 127 S HA 0.083 4.557 4.470 0.005 0.000 0.270 127 S C 0.054 174.945 174.600 0.485 0.000 1.346 127 S CA 0.067 58.503 58.200 0.392 0.000 1.018 127 S CB 0.480 63.898 63.200 0.363 0.000 0.899 127 S HN 0.705 nan 8.310 nan 0.000 0.542 128 H N -2.451 116.734 119.070 0.192 0.000 3.642 128 H HA -0.119 4.440 4.556 0.005 0.000 0.185 128 H C -0.555 174.900 175.328 0.212 0.000 0.992 128 H CA 1.058 57.197 56.048 0.151 0.000 1.216 128 H CB -1.864 27.965 29.762 0.111 0.000 1.055 128 H HN 0.598 nan 8.280 nan 0.000 0.351 129 L N 1.426 122.870 121.223 0.370 0.000 2.296 129 L HA 0.628 4.971 4.340 0.005 0.000 0.286 129 L C -0.262 176.763 176.870 0.260 0.000 1.023 129 L CA 0.132 55.121 54.840 0.248 0.000 0.812 129 L CB 1.711 43.874 42.059 0.174 0.000 1.223 129 L HN 0.137 nan 8.230 nan 0.000 0.421 130 T N 5.487 120.155 114.554 0.191 0.000 2.786 130 T HA 0.507 4.860 4.350 0.005 0.000 0.283 130 T C -0.249 174.434 174.700 -0.028 0.000 0.992 130 T CA -0.470 61.724 62.100 0.157 0.000 0.954 130 T CB 0.751 69.792 68.868 0.288 0.000 0.934 130 T HN 0.517 nan 8.240 nan 0.000 0.440 131 R N 2.536 122.952 120.500 -0.140 0.000 2.207 131 R HA 0.387 4.730 4.340 0.005 0.000 0.334 131 R C 0.646 176.847 176.300 -0.165 0.000 1.013 131 R CA -0.422 55.560 56.100 -0.195 0.000 0.858 131 R CB 1.079 31.224 30.300 -0.257 0.000 1.094 131 R HN 0.394 nan 8.270 nan 0.000 0.457 132 V N 1.753 121.568 119.914 -0.165 0.000 3.406 132 V HA 0.071 4.194 4.120 0.005 0.000 0.263 132 V C 0.799 176.804 176.094 -0.147 0.000 1.172 132 V CA 0.833 63.065 62.300 -0.114 0.000 1.140 132 V CB -0.002 31.767 31.823 -0.089 0.000 0.784 132 V HN 0.781 nan 8.190 nan 0.000 0.467 133 A N 0.195 122.893 122.820 -0.203 0.000 2.330 133 A HA 0.779 5.102 4.320 0.005 0.000 0.329 133 A C -2.852 174.626 177.584 -0.177 0.000 1.135 133 A CA -1.985 49.934 52.037 -0.196 0.000 0.817 133 A CB 0.737 19.593 19.000 -0.241 0.000 1.269 133 A HN 0.137 nan 8.150 nan 0.000 0.469 134 P HA 0.280 nan 4.420 nan 0.000 0.266 134 P C -0.136 177.116 177.300 -0.080 0.000 1.215 134 P CA 0.446 63.496 63.100 -0.084 0.000 0.763 134 P CB 0.620 32.261 31.700 -0.099 0.000 0.806 135 A N 3.553 126.305 122.820 -0.113 0.000 2.346 135 A HA 0.128 4.451 4.320 0.005 0.000 0.252 135 A C 0.747 178.289 177.584 -0.069 0.000 1.089 135 A CA -0.078 51.840 52.037 -0.198 0.000 0.797 135 A CB -0.281 18.617 19.000 -0.170 0.000 1.047 135 A HN 0.618 nan 8.150 nan 0.000 0.494 136 Y N 0.576 120.886 120.300 0.016 0.000 2.274 136 Y HA -0.187 4.365 4.550 0.004 0.000 0.290 136 Y C 2.571 178.422 175.900 -0.082 0.000 1.145 136 Y CA 1.037 59.125 58.100 -0.020 0.000 1.203 136 Y CB -0.175 38.267 38.460 -0.030 0.000 0.984 136 Y HN 0.687 nan 8.280 nan 0.000 0.533 137 A N 0.144 123.004 122.820 0.066 0.000 2.067 137 A HA -0.138 4.185 4.320 0.005 0.000 0.219 137 A C 2.090 179.659 177.584 -0.025 0.000 1.158 137 A CA 1.099 53.128 52.037 -0.014 0.000 0.661 137 A CB -0.236 18.744 19.000 -0.032 0.000 0.801 137 A HN 0.166 nan 8.150 nan 0.000 0.452 138 K N -0.704 119.717 120.400 0.036 0.000 2.103 138 K HA -0.019 4.304 4.320 0.005 0.000 0.204 138 K C 1.931 178.468 176.600 -0.105 0.000 1.052 138 K CA 1.089 57.450 56.287 0.122 0.000 0.945 138 K CB -0.501 32.183 32.500 0.308 0.000 0.722 138 K HN 0.553 nan 8.250 nan 0.000 0.443 139 M N 0.684 120.110 119.600 -0.289 0.000 2.254 139 M HA -0.052 4.431 4.480 0.005 0.000 0.265 139 M C 1.832 177.784 176.300 -0.580 0.000 1.066 139 M CA 1.528 56.282 55.300 -0.908 0.000 1.123 139 M CB -0.857 31.465 32.600 -0.463 0.000 1.388 139 M HN 0.108 nan 8.290 nan 0.000 0.425 140 G N 0.326 108.924 108.800 -0.337 0.000 2.418 140 G HA2 -0.227 3.736 3.960 0.005 0.000 0.217 140 G HA3 -0.227 3.736 3.960 0.005 0.000 0.217 140 G C 1.332 176.080 174.900 -0.253 0.000 1.158 140 G CA 0.813 45.725 45.100 -0.313 0.000 0.771 140 G HN 0.625 nan 8.290 nan 0.000 0.545 141 E N -0.366 119.709 120.200 -0.208 0.000 2.110 141 E HA -0.083 4.270 4.350 0.005 0.000 0.193 141 E C 2.360 178.694 176.600 -0.443 0.000 0.988 141 E CA 0.750 57.050 56.400 -0.167 0.000 0.804 141 E CB -0.188 29.514 29.700 0.003 0.000 0.745 141 E HN 0.399 nan 8.360 nan 0.000 0.458 142 M N 0.378 119.553 119.600 -0.709 0.000 2.175 142 M HA -0.126 4.358 4.480 0.005 0.000 0.264 142 M C 1.786 177.659 176.300 -0.711 0.000 1.063 142 M CA 1.452 56.024 55.300 -1.214 0.000 1.119 142 M CB -0.086 31.905 32.600 -1.014 0.000 1.377 142 M HN 0.121 nan 8.290 nan 0.000 0.415 143 M N 0.309 119.621 119.600 -0.481 0.000 2.229 143 M HA -0.129 4.355 4.480 0.005 0.000 0.264 143 M C 2.243 178.488 176.300 -0.092 0.000 1.063 143 M CA 1.056 56.178 55.300 -0.296 0.000 1.114 143 M CB -1.400 30.979 32.600 -0.368 0.000 1.387 143 M HN 0.379 nan 8.290 nan 0.000 0.420 144 L N 0.062 121.252 121.223 -0.055 0.000 2.017 144 L HA -0.180 4.163 4.340 0.005 0.000 0.208 144 L C 2.369 179.164 176.870 -0.125 0.000 1.073 144 L CA 1.805 56.586 54.840 -0.099 0.000 0.745 144 L CB -0.549 41.463 42.059 -0.078 0.000 0.894 144 L HN 0.255 nan 8.230 nan 0.000 0.432 145 A N -0.240 122.455 122.820 -0.208 0.000 1.898 145 A HA -0.239 4.084 4.320 0.005 0.000 0.216 145 A C 2.118 179.527 177.584 -0.292 0.000 1.181 145 A CA 1.564 53.502 52.037 -0.164 0.000 0.620 145 A CB -0.731 18.200 19.000 -0.115 0.000 0.819 145 A HN 0.451 nan 8.150 nan 0.000 0.442 146 L N -1.566 119.370 121.223 -0.479 0.000 2.042 146 L HA -0.096 4.247 4.340 0.005 0.000 0.210 146 L C 2.130 178.836 176.870 -0.273 0.000 1.076 146 L CA 1.912 56.342 54.840 -0.684 0.000 0.749 146 L CB -0.744 40.990 42.059 -0.541 0.000 0.893 146 L HN 0.329 nan 8.230 nan 0.000 0.432 147 F N -0.181 119.611 119.950 -0.264 0.000 2.146 147 F HA -0.116 4.414 4.527 0.005 0.000 0.298 147 F C 2.545 178.206 175.800 -0.233 0.000 1.096 147 F CA 1.043 58.965 58.000 -0.131 0.000 1.275 147 F CB -0.616 38.329 39.000 -0.092 0.000 1.008 147 F HN 0.039 nan 8.300 nan 0.000 0.480 148 R N -0.529 119.943 120.500 -0.048 0.000 2.096 148 R HA -0.181 4.162 4.340 0.005 0.000 0.235 148 R C 2.282 178.436 176.300 -0.244 0.000 1.127 148 R CA 1.281 57.332 56.100 -0.082 0.000 0.968 148 R CB -1.588 28.693 30.300 -0.032 0.000 0.861 148 R HN 0.434 nan 8.270 nan 0.000 0.440 149 H N -0.018 118.799 119.070 -0.422 0.000 2.352 149 H HA -0.117 4.442 4.556 0.006 0.000 0.299 149 H C 0.924 175.705 175.328 -0.911 0.000 1.097 149 H CA 1.790 57.497 56.048 -0.569 0.000 1.311 149 H CB 0.174 29.575 29.762 -0.602 0.000 1.377 149 H HN 0.379 nan 8.280 nan 0.000 0.504 150 H N -1.430 117.119 119.070 -0.867 0.000 2.553 150 H HA 0.088 4.647 4.556 0.005 0.000 0.265 150 H C -0.031 174.722 175.328 -0.958 0.000 0.964 150 H CA 0.620 55.962 56.048 -1.177 0.000 1.156 150 H CB 0.282 28.761 29.762 -2.139 0.000 1.411 150 H HN 0.577 nan 8.280 nan 0.000 0.558 151 H N -3.089 115.795 119.070 -0.310 0.000 2.969 151 H HA -0.156 4.404 4.556 0.006 0.000 0.269 151 H C -0.710 174.625 175.328 0.011 0.000 1.230 151 H CA 0.001 55.973 56.048 -0.127 0.000 1.123 151 H CB -1.645 28.058 29.762 -0.097 0.000 1.289 151 H HN 0.353 nan 8.280 nan 0.000 0.364 152 W N 1.138 122.392 121.300 -0.076 0.000 2.316 152 W HA 0.435 5.098 4.660 0.005 0.000 0.321 152 W C 1.007 177.533 176.519 0.013 0.000 1.203 152 W CA -0.104 57.142 57.345 -0.165 0.000 1.214 152 W CB 0.776 29.852 29.460 -0.640 0.000 1.169 152 W HN 0.214 nan 8.180 nan 0.000 0.561 153 S N 1.111 116.976 115.700 0.275 0.000 2.847 153 S HA 0.406 4.879 4.470 0.005 0.000 0.254 153 S C 0.154 174.872 174.600 0.198 0.000 1.039 153 S CA -0.568 57.748 58.200 0.194 0.000 1.113 153 S CB 0.574 63.835 63.200 0.102 0.000 1.092 153 S HN 0.480 nan 8.310 nan 0.000 0.620 154 R N 0.315 120.981 120.500 0.278 0.000 2.740 154 R HA 0.870 5.213 4.340 0.005 0.000 0.273 154 R C -1.494 175.032 176.300 0.376 0.000 0.998 154 R CA -0.492 55.782 56.100 0.290 0.000 0.900 154 R CB 2.189 32.602 30.300 0.188 0.000 1.223 154 R HN 0.268 nan 8.270 nan 0.000 0.466 155 A N 0.733 123.766 122.820 0.355 0.000 2.604 155 A HA 0.786 5.109 4.320 0.005 0.000 0.295 155 A C -1.683 176.022 177.584 0.202 0.000 1.067 155 A CA -0.652 51.572 52.037 0.312 0.000 0.683 155 A CB 1.911 21.171 19.000 0.434 0.000 1.281 155 A HN 0.718 nan 8.150 nan 0.000 0.407 156 A N 1.399 124.309 122.820 0.150 0.000 2.276 156 A HA 0.688 5.011 4.320 0.005 0.000 0.316 156 A C -0.599 177.065 177.584 0.133 0.000 1.229 156 A CA -0.331 51.787 52.037 0.135 0.000 0.851 156 A CB 0.063 19.128 19.000 0.107 0.000 1.165 156 A HN 0.822 nan 8.150 nan 0.000 0.513 157 L N 3.190 124.499 121.223 0.143 0.000 2.282 157 L HA 0.551 4.894 4.340 0.005 0.000 0.288 157 L C -0.877 176.154 176.870 0.269 0.000 1.033 157 L CA -0.744 54.191 54.840 0.160 0.000 0.807 157 L CB 1.472 43.603 42.059 0.119 0.000 1.209 157 L HN 0.389 nan 8.230 nan 0.000 0.423 158 V N 4.517 124.603 119.914 0.288 0.000 2.447 158 V HA 0.472 4.595 4.120 0.005 0.000 0.292 158 V C -0.941 175.362 176.094 0.349 0.000 1.021 158 V CA -0.609 61.881 62.300 0.316 0.000 0.850 158 V CB 1.263 33.233 31.823 0.244 0.000 1.005 158 V HN 0.664 nan 8.190 nan 0.000 0.426 159 Y N 1.775 122.166 120.300 0.152 0.000 2.597 159 Y HA 0.794 5.347 4.550 0.004 0.000 0.340 159 Y C -0.282 175.318 175.900 -0.500 0.000 1.097 159 Y CA -1.236 56.821 58.100 -0.072 0.000 1.037 159 Y CB 1.775 40.187 38.460 -0.080 0.000 1.305 159 Y HN 0.372 nan 8.280 nan 0.000 0.463 160 S N 1.440 116.848 115.700 -0.486 0.000 2.513 160 S HA 0.316 4.789 4.470 0.005 0.000 0.276 160 S C -1.239 173.234 174.600 -0.212 0.000 1.254 160 S CA -0.346 57.391 58.200 -0.771 0.000 1.053 160 S CB 0.225 63.156 63.200 -0.449 0.000 0.958 160 S HN 0.718 nan 8.310 nan 0.000 0.491 161 D N 3.240 123.482 120.400 -0.263 0.000 2.440 161 D HA 0.310 4.954 4.640 0.005 0.000 0.252 161 D C 0.372 176.611 176.300 -0.102 0.000 1.180 161 D CA -0.489 53.470 54.000 -0.069 0.000 0.894 161 D CB 1.263 42.043 40.800 -0.034 0.000 1.111 161 D HN 0.437 nan 8.370 nan 0.000 0.544 162 D N 2.474 122.848 120.400 -0.043 0.000 2.149 162 D HA -0.155 4.488 4.640 0.005 0.000 0.198 162 D C 0.792 177.069 176.300 -0.039 0.000 0.990 162 D CA 0.920 54.911 54.000 -0.017 0.000 0.839 162 D CB 0.296 41.123 40.800 0.046 0.000 0.948 162 D HN 0.455 nan 8.370 nan 0.000 0.460 163 K N -2.193 118.163 120.400 -0.073 0.000 3.446 163 K HA -0.202 4.121 4.320 0.005 0.000 0.312 163 K C 0.527 177.086 176.600 -0.069 0.000 1.329 163 K CA 0.498 56.722 56.287 -0.106 0.000 0.935 163 K CB -1.741 30.697 32.500 -0.105 0.000 1.281 163 K HN 0.227 nan 8.250 nan 0.000 0.457 164 L N 0.346 121.571 121.223 0.005 0.000 3.468 164 L HA 0.236 4.579 4.340 0.005 0.000 0.181 164 L C 2.118 179.104 176.870 0.193 0.000 1.344 164 L CA 0.815 55.676 54.840 0.034 0.000 1.236 164 L CB -0.539 41.550 42.059 0.050 0.000 1.635 164 L HN 0.130 nan 8.230 nan 0.000 0.759 165 E N 0.008 120.362 120.200 0.257 0.000 2.230 165 E HA -0.004 4.350 4.350 0.005 0.000 0.192 165 E C -0.079 176.803 176.600 0.470 0.000 0.987 165 E CA 0.165 56.807 56.400 0.404 0.000 0.841 165 E CB 0.188 30.100 29.700 0.354 0.000 0.783 165 E HN 0.212 nan 8.360 nan 0.000 0.481 166 R N 0.668 121.345 120.500 0.295 0.000 3.502 166 R HA -0.218 4.126 4.340 0.005 0.000 0.266 166 R C 0.461 176.925 176.300 0.275 0.000 1.077 166 R CA 0.362 56.575 56.100 0.189 0.000 0.718 166 R CB -2.001 28.296 30.300 -0.006 0.000 1.120 166 R HN 0.218 nan 8.270 nan 0.000 0.457 167 N N 0.360 119.263 118.700 0.338 0.000 2.094 167 N HA -0.164 4.579 4.740 0.005 0.000 0.191 167 N C 1.541 177.139 175.510 0.146 0.000 1.023 167 N CA 1.832 55.099 53.050 0.362 0.000 0.857 167 N CB -0.303 38.406 38.487 0.370 0.000 1.013 167 N HN 0.435 nan 8.380 nan 0.000 0.426 168 c N 0.161 118.814 118.600 0.088 0.000 2.446 168 c HA -0.044 4.529 4.570 0.005 0.000 0.279 168 c C 2.544 176.517 174.090 -0.195 0.000 1.366 168 c CA -0.319 55.994 56.329 -0.027 0.000 1.763 168 c CB -1.331 41.215 42.510 0.061 0.000 1.929 168 c HN 0.497 nan 8.230 nan 0.000 0.509 169 Y N 0.448 120.579 120.300 -0.282 0.000 2.163 169 Y HA -0.158 4.394 4.550 0.004 0.000 0.288 169 Y C 1.978 177.534 175.900 -0.573 0.000 1.136 169 Y CA 1.791 59.539 58.100 -0.588 0.000 1.147 169 Y CB -0.573 37.637 38.460 -0.417 0.000 0.987 169 Y HN 0.254 nan 8.280 nan 0.000 0.509 170 F N 0.539 120.238 119.950 -0.417 0.000 2.234 170 F HA -0.160 4.369 4.527 0.004 0.000 0.299 170 F C 2.471 177.841 175.800 -0.716 0.000 1.087 170 F CA 1.749 59.472 58.000 -0.462 0.000 1.340 170 F CB -1.220 37.785 39.000 0.009 0.000 1.031 170 F HN 0.023 nan 8.300 nan 0.000 0.500 171 T N 0.262 114.313 114.554 -0.838 0.000 2.674 171 T HA -0.167 4.187 4.350 0.005 0.000 0.265 171 T C 1.940 176.274 174.700 -0.610 0.000 1.039 171 T CA 1.173 62.605 62.100 -1.113 0.000 1.150 171 T CB -0.501 67.919 68.868 -0.746 0.000 0.864 171 T HN -0.000 nan 8.240 nan 0.000 0.427 172 L N 1.088 121.959 121.223 -0.586 0.000 2.376 172 L HA 0.122 4.465 4.340 0.005 0.000 0.219 172 L C 2.375 178.941 176.870 -0.507 0.000 1.133 172 L CA 1.186 55.706 54.840 -0.534 0.000 0.816 172 L CB -0.806 40.901 42.059 -0.585 0.000 0.933 172 L HN 0.357 nan 8.230 nan 0.000 0.449 173 E N -0.577 119.279 120.200 -0.573 0.000 2.150 173 E HA -0.171 4.182 4.350 0.005 0.000 0.193 173 E C 2.205 178.675 176.600 -0.216 0.000 0.985 173 E CA 0.993 57.141 56.400 -0.420 0.000 0.814 173 E CB -0.163 29.244 29.700 -0.489 0.000 0.752 173 E HN 0.461 nan 8.360 nan 0.000 0.466 174 G N 0.484 109.163 108.800 -0.202 0.000 2.422 174 G HA2 -0.231 3.732 3.960 0.005 0.000 0.218 174 G HA3 -0.231 3.732 3.960 0.005 0.000 0.218 174 G C 1.602 176.372 174.900 -0.217 0.000 1.146 174 G CA 0.982 46.013 45.100 -0.114 0.000 0.769 174 G HN 0.231 nan 8.290 nan 0.000 0.547 175 V N 0.183 119.886 119.914 -0.353 0.000 2.323 175 V HA -0.112 4.011 4.120 0.005 0.000 0.244 175 V C 2.352 178.120 176.094 -0.545 0.000 1.041 175 V CA 2.130 64.074 62.300 -0.593 0.000 1.025 175 V CB -0.666 30.695 31.823 -0.770 0.000 0.656 175 V HN 0.570 nan 8.190 nan 0.000 0.451 176 H N 0.619 119.427 119.070 -0.438 0.000 2.319 176 H HA -0.180 4.380 4.556 0.005 0.000 0.297 176 H C 2.324 177.565 175.328 -0.145 0.000 1.097 176 H CA 2.226 58.109 56.048 -0.275 0.000 1.285 176 H CB 0.025 29.652 29.762 -0.226 0.000 1.368 176 H HN 0.360 nan 8.280 nan 0.000 0.495 177 E N -0.071 120.063 120.200 -0.111 0.000 2.049 177 E HA -0.159 4.194 4.350 0.005 0.000 0.198 177 E C 2.559 179.099 176.600 -0.100 0.000 1.007 177 E CA 1.506 57.851 56.400 -0.092 0.000 0.809 177 E CB -0.459 29.226 29.700 -0.024 0.000 0.749 177 E HN 0.399 nan 8.360 nan 0.000 0.450 178 V N 0.837 120.706 119.914 -0.075 0.000 2.295 178 V HA -0.219 3.904 4.120 0.005 0.000 0.246 178 V C 2.237 178.387 176.094 0.093 0.000 1.049 178 V CA 1.635 63.937 62.300 0.003 0.000 1.024 178 V CB -0.699 31.133 31.823 0.014 0.000 0.648 178 V HN 0.200 nan 8.190 nan 0.000 0.447 179 F N -0.479 119.322 119.950 -0.249 0.000 2.171 179 F HA -0.194 4.337 4.527 0.006 0.000 0.300 179 F C 2.826 178.488 175.800 -0.231 0.000 1.090 179 F CA 0.860 58.710 58.000 -0.249 0.000 1.293 179 F CB -0.122 38.704 39.000 -0.291 0.000 1.013 179 F HN 0.159 nan 8.300 nan 0.000 0.486 180 Q N 0.424 120.147 119.800 -0.130 0.000 2.079 180 Q HA -0.168 4.175 4.340 0.005 0.000 0.200 180 Q C 2.076 178.025 176.000 -0.085 0.000 0.974 180 Q CA 1.078 56.774 55.803 -0.178 0.000 0.840 180 Q CB -0.536 28.002 28.738 -0.334 0.000 0.898 180 Q HN 0.403 nan 8.270 nan 0.000 0.430 181 E N 0.806 120.968 120.200 -0.063 0.000 2.049 181 E HA -0.177 4.176 4.350 0.005 0.000 0.198 181 E C 1.669 178.250 176.600 -0.031 0.000 1.007 181 E CA 0.956 57.337 56.400 -0.032 0.000 0.809 181 E CB 0.130 29.820 29.700 -0.017 0.000 0.749 181 E HN 0.341 nan 8.360 nan 0.000 0.450 182 E N -0.789 119.385 120.200 -0.044 0.000 2.478 182 E HA -0.022 4.331 4.350 0.005 0.000 0.198 182 E C 1.172 177.735 176.600 -0.061 0.000 1.046 182 E CA 0.761 57.126 56.400 -0.059 0.000 0.870 182 E CB 0.175 29.816 29.700 -0.098 0.000 0.818 182 E HN 0.434 nan 8.360 nan 0.000 0.527 183 G N 0.955 109.722 108.800 -0.054 0.000 2.141 183 G HA2 -0.251 3.712 3.960 0.005 0.000 0.231 183 G HA3 -0.251 3.712 3.960 0.005 0.000 0.231 183 G C 0.240 175.121 174.900 -0.031 0.000 0.984 183 G CA 0.110 45.190 45.100 -0.033 0.000 0.660 183 G HN 0.181 nan 8.290 nan 0.000 0.525 184 L N 0.890 122.064 121.223 -0.082 0.000 2.418 184 L HA 0.416 4.759 4.340 0.005 0.000 0.265 184 L C 1.032 177.931 176.870 0.048 0.000 1.143 184 L CA -0.965 53.830 54.840 -0.075 0.000 0.809 184 L CB 0.898 42.741 42.059 -0.359 0.000 1.124 184 L HN 0.282 nan 8.230 nan 0.000 0.456 185 H N 1.836 120.928 119.070 0.038 0.000 2.502 185 H HA 0.305 4.864 4.556 0.005 0.000 0.327 185 H C -1.008 174.402 175.328 0.137 0.000 1.099 185 H CA -0.275 55.819 56.048 0.077 0.000 1.323 185 H CB 1.492 31.291 29.762 0.063 0.000 1.450 185 H HN 0.699 nan 8.280 nan 0.000 0.502 186 T N 1.832 116.093 114.554 -0.488 0.000 2.881 186 T HA 0.414 4.768 4.350 0.005 0.000 0.290 186 T C -0.473 174.048 174.700 -0.298 0.000 1.000 186 T CA -1.010 60.976 62.100 -0.189 0.000 0.978 186 T CB 1.375 70.265 68.868 0.037 0.000 0.997 186 T HN 0.414 nan 8.240 nan 0.000 0.443 187 S N 2.006 117.704 115.700 -0.003 0.000 2.554 187 S HA 0.674 5.147 4.470 0.005 0.000 0.278 187 S C -0.445 174.222 174.600 0.112 0.000 1.242 187 S CA -0.660 57.601 58.200 0.102 0.000 1.051 187 S CB 0.224 63.541 63.200 0.195 0.000 0.986 187 S HN 0.625 nan 8.310 nan 0.000 0.502 188 I N 2.880 123.517 120.570 0.112 0.000 2.433 188 I HA 0.409 4.583 4.170 0.005 0.000 0.292 188 I C -0.934 175.268 176.117 0.141 0.000 1.001 188 I CA -0.522 60.859 61.300 0.134 0.000 1.119 188 I CB 1.297 39.346 38.000 0.081 0.000 1.289 188 I HN 0.639 nan 8.210 nan 0.000 0.438 189 Y N 5.911 126.218 120.300 0.013 0.000 2.315 189 Y HA 0.639 5.191 4.550 0.004 0.000 0.324 189 Y C -0.526 175.242 175.900 -0.220 0.000 1.062 189 Y CA -0.458 57.617 58.100 -0.042 0.000 1.159 189 Y CB 1.502 39.975 38.460 0.021 0.000 1.145 189 Y HN 0.660 nan 8.280 nan 0.000 0.442 190 S N 5.290 120.631 115.700 -0.598 0.000 2.600 190 S HA 0.912 5.385 4.470 0.005 0.000 0.300 190 S C -1.110 173.270 174.600 -0.367 0.000 1.087 190 S CA -0.563 57.197 58.200 -0.733 0.000 0.965 190 S CB 2.138 64.797 63.200 -0.901 0.000 1.089 190 S HN 0.716 nan 8.310 nan 0.000 0.496 191 F N -1.420 118.344 119.950 -0.309 0.000 2.713 191 F HA 0.682 5.210 4.527 0.002 0.000 0.311 191 F C -1.530 174.214 175.800 -0.093 0.000 1.141 191 F CA -1.105 56.801 58.000 -0.156 0.000 0.939 191 F CB 0.843 39.842 39.000 -0.002 0.000 1.325 191 F HN 0.516 nan 8.300 nan 0.000 0.453 192 D N 1.779 122.204 120.400 0.042 0.000 2.412 192 D HA 0.129 4.772 4.640 0.005 0.000 0.224 192 D C 0.678 177.062 176.300 0.141 0.000 1.093 192 D CA -0.126 53.864 54.000 -0.017 0.000 0.850 192 D CB 1.228 42.027 40.800 -0.002 0.000 1.046 192 D HN 0.861 nan 8.370 nan 0.000 0.507 193 E N 1.411 121.676 120.200 0.108 0.000 2.515 193 E HA -0.143 4.210 4.350 0.005 0.000 0.201 193 E C 0.712 177.392 176.600 0.133 0.000 1.071 193 E CA 0.768 57.310 56.400 0.236 0.000 0.880 193 E CB -0.113 29.722 29.700 0.225 0.000 0.828 193 E HN 0.374 nan 8.360 nan 0.000 0.540 194 T N -2.322 112.282 114.554 0.083 0.000 3.060 194 T HA 0.161 4.515 4.350 0.005 0.000 0.249 194 T C 0.765 175.498 174.700 0.055 0.000 1.079 194 T CA -0.276 61.859 62.100 0.060 0.000 1.013 194 T CB 0.204 69.095 68.868 0.040 0.000 0.975 194 T HN -0.048 nan 8.240 nan 0.000 0.518 195 K N 1.227 121.667 120.400 0.068 0.000 2.240 195 K HA 0.361 4.684 4.320 0.005 0.000 0.237 195 K C -0.748 175.888 176.600 0.060 0.000 1.027 195 K CA -0.905 55.414 56.287 0.055 0.000 0.937 195 K CB 0.514 33.044 32.500 0.050 0.000 1.171 195 K HN 0.002 nan 8.250 nan 0.000 0.479 196 D N 1.610 122.036 120.400 0.042 0.000 2.450 196 D HA 0.076 4.719 4.640 0.005 0.000 0.247 196 D C -0.639 175.681 176.300 0.033 0.000 1.162 196 D CA 0.216 54.236 54.000 0.032 0.000 0.879 196 D CB 0.316 41.128 40.800 0.021 0.000 1.163 196 D HN 0.206 nan 8.370 nan 0.000 0.472 197 L N 2.872 124.107 121.223 0.019 0.000 2.312 197 L HA 0.256 4.600 4.340 0.005 0.000 0.281 197 L C 0.409 177.251 176.870 -0.046 0.000 1.070 197 L CA -0.687 54.143 54.840 -0.017 0.000 0.805 197 L CB 1.207 43.236 42.059 -0.049 0.000 1.174 197 L HN 0.314 nan 8.230 nan 0.000 0.434 198 D N 3.087 123.447 120.400 -0.066 0.000 2.557 198 D HA 0.201 4.844 4.640 0.005 0.000 0.236 198 D C 1.029 177.256 176.300 -0.122 0.000 1.154 198 D CA -0.233 53.729 54.000 -0.063 0.000 0.985 198 D CB 0.562 41.344 40.800 -0.030 0.000 1.010 198 D HN 0.422 nan 8.370 nan 0.000 0.516 199 L N 1.512 122.655 121.223 -0.134 0.000 2.129 199 L HA -0.174 4.169 4.340 0.005 0.000 0.212 199 L C 2.110 178.873 176.870 -0.179 0.000 1.087 199 L CA 1.239 55.972 54.840 -0.179 0.000 0.757 199 L CB -0.122 41.858 42.059 -0.132 0.000 0.896 199 L HN 0.390 nan 8.230 nan 0.000 0.434 200 E N 0.089 120.221 120.200 -0.114 0.000 2.158 200 E HA -0.236 4.117 4.350 0.005 0.000 0.191 200 E C 1.726 178.238 176.600 -0.147 0.000 0.982 200 E CA 1.080 57.416 56.400 -0.106 0.000 0.823 200 E CB 0.116 29.813 29.700 -0.004 0.000 0.766 200 E HN 0.394 nan 8.360 nan 0.000 0.468 201 D N -0.285 120.045 120.400 -0.116 0.000 2.149 201 D HA -0.105 4.538 4.640 0.005 0.000 0.201 201 D C 1.762 177.931 176.300 -0.220 0.000 0.972 201 D CA 1.109 55.053 54.000 -0.093 0.000 0.835 201 D CB 0.028 40.827 40.800 -0.002 0.000 0.966 201 D HN 0.264 nan 8.370 nan 0.000 0.476 202 I N -0.188 120.181 120.570 -0.335 0.000 2.090 202 I HA -0.251 3.922 4.170 0.005 0.000 0.236 202 I C 2.368 178.179 176.117 -0.510 0.000 1.064 202 I CA 0.755 61.678 61.300 -0.629 0.000 1.324 202 I CB -0.426 37.228 38.000 -0.577 0.000 1.044 202 I HN -0.027 nan 8.210 nan 0.000 0.399 203 V N 0.703 120.381 119.914 -0.395 0.000 2.469 203 V HA -0.292 3.831 4.120 0.005 0.000 0.251 203 V C 2.541 178.418 176.094 -0.361 0.000 1.064 203 V CA 1.818 63.885 62.300 -0.388 0.000 1.066 203 V CB -0.872 30.665 31.823 -0.476 0.000 0.667 203 V HN 0.363 nan 8.190 nan 0.000 0.461 204 R N -0.153 120.162 120.500 -0.309 0.000 2.115 204 R HA -0.071 4.272 4.340 0.005 0.000 0.226 204 R C 2.266 178.485 176.300 -0.134 0.000 1.100 204 R CA 1.148 57.132 56.100 -0.193 0.000 0.980 204 R CB -0.237 29.993 30.300 -0.117 0.000 0.875 204 R HN 0.573 nan 8.270 nan 0.000 0.445 205 N N 0.558 119.147 118.700 -0.186 0.000 2.216 205 N HA -0.106 4.637 4.740 0.005 0.000 0.183 205 N C 1.809 177.256 175.510 -0.105 0.000 1.017 205 N CA 1.053 54.026 53.050 -0.127 0.000 0.861 205 N CB 0.045 38.403 38.487 -0.214 0.000 0.986 205 N HN 0.219 nan 8.380 nan 0.000 0.428 206 I N 1.882 122.348 120.570 -0.173 0.000 2.252 206 I HA -0.273 3.900 4.170 0.005 0.000 0.245 206 I C 2.498 178.641 176.117 0.043 0.000 1.102 206 I CA 1.032 62.285 61.300 -0.077 0.000 1.385 206 I CB -0.196 37.728 38.000 -0.126 0.000 1.064 206 I HN 0.227 nan 8.210 nan 0.000 0.414 207 Q N 0.849 120.652 119.800 0.005 0.000 2.436 207 Q HA -0.011 4.332 4.340 0.005 0.000 0.209 207 Q C 1.826 177.887 176.000 0.102 0.000 0.965 207 Q CA 1.159 57.053 55.803 0.152 0.000 0.910 207 Q CB -0.126 28.661 28.738 0.083 0.000 0.980 207 Q HN 0.454 nan 8.270 nan 0.000 0.491 208 A N 1.028 123.875 122.820 0.046 0.000 2.220 208 A HA 0.084 4.407 4.320 0.005 0.000 0.211 208 A C 1.957 179.564 177.584 0.039 0.000 1.176 208 A CA 0.626 52.684 52.037 0.035 0.000 0.834 208 A CB 0.165 19.180 19.000 0.026 0.000 0.868 208 A HN 0.468 nan 8.150 nan 0.000 0.488 209 S N -1.281 114.451 115.700 0.054 0.000 2.738 209 S HA 0.372 4.845 4.470 0.005 0.000 0.216 209 S C 0.461 175.090 174.600 0.049 0.000 0.968 209 S CA 0.306 58.544 58.200 0.065 0.000 0.879 209 S CB 0.047 63.305 63.200 0.096 0.000 0.837 209 S HN 0.223 nan 8.310 nan 0.000 0.622 210 E N -0.919 119.312 120.200 0.051 0.000 2.446 210 E HA 0.606 4.960 4.350 0.005 0.000 0.276 210 E C 0.014 176.568 176.600 -0.076 0.000 0.969 210 E CA -0.696 55.702 56.400 -0.005 0.000 0.800 210 E CB 1.317 31.044 29.700 0.047 0.000 1.341 210 E HN -0.009 nan 8.360 nan 0.000 0.460 211 R N -0.197 120.165 120.500 -0.231 0.000 2.282 211 R HA 0.302 4.646 4.340 0.005 0.000 0.195 211 R C -0.210 175.852 176.300 -0.398 0.000 0.909 211 R CA 0.184 56.019 56.100 -0.443 0.000 1.039 211 R CB 0.416 30.386 30.300 -0.550 0.000 1.015 211 R HN 0.200 nan 8.270 nan 0.000 0.513 212 V N 2.195 121.898 119.914 -0.352 0.000 2.370 212 V HA 0.326 4.449 4.120 0.005 0.000 0.283 212 V C -0.178 175.866 176.094 -0.084 0.000 1.023 212 V CA -0.755 61.316 62.300 -0.381 0.000 0.857 212 V CB 2.052 33.474 31.823 -0.667 0.000 0.985 212 V HN -0.240 nan 8.190 nan 0.000 0.443 213 V N 6.514 126.395 119.914 -0.055 0.000 2.448 213 V HA 0.536 4.660 4.120 0.005 0.000 0.295 213 V C -0.243 175.987 176.094 0.226 0.000 1.025 213 V CA -0.488 61.849 62.300 0.062 0.000 0.859 213 V CB 1.882 33.688 31.823 -0.029 0.000 0.988 213 V HN 0.681 nan 8.190 nan 0.000 0.431 214 I N 5.860 126.549 120.570 0.198 0.000 2.355 214 I HA 0.521 4.694 4.170 0.005 0.000 0.288 214 I C -0.199 176.011 176.117 0.154 0.000 0.999 214 I CA -0.093 61.315 61.300 0.179 0.000 1.163 214 I CB 1.379 39.385 38.000 0.009 0.000 1.316 214 I HN 0.493 nan 8.210 nan 0.000 0.454 215 M N 5.603 125.311 119.600 0.181 0.000 2.724 215 M HA 0.595 5.079 4.480 0.005 0.000 0.310 215 M C -0.945 175.435 176.300 0.133 0.000 1.217 215 M CA -0.656 54.751 55.300 0.178 0.000 0.894 215 M CB 2.681 35.394 32.600 0.189 0.000 1.719 215 M HN 0.575 nan 8.290 nan 0.000 0.479 216 c N 1.902 120.591 118.600 0.148 0.000 2.832 216 c HA 0.947 5.521 4.570 0.005 0.000 0.383 216 c C -1.226 172.939 174.090 0.125 0.000 1.046 216 c CA 0.086 56.477 56.329 0.103 0.000 1.242 216 c CB 0.130 42.657 42.510 0.029 0.000 1.693 216 c HN 1.085 nan 8.230 nan 0.000 0.497 217 A N 3.535 126.429 122.820 0.123 0.000 2.438 217 A HA 0.840 5.163 4.320 0.005 0.000 0.301 217 A C -0.271 177.390 177.584 0.128 0.000 1.101 217 A CA 0.240 52.352 52.037 0.125 0.000 0.621 217 A CB 0.169 19.289 19.000 0.200 0.000 1.350 217 A HN 2.156 nan 8.150 nan 0.000 0.496 218 S N 0.208 115.984 115.700 0.128 0.000 2.576 218 S HA 0.306 4.779 4.470 0.005 0.000 0.272 218 S C 1.055 175.728 174.600 0.122 0.000 1.352 218 S CA 0.482 58.755 58.200 0.121 0.000 1.021 218 S CB 0.829 64.094 63.200 0.107 0.000 0.887 218 S HN 1.179 nan 8.310 nan 0.000 0.542 219 S N 1.120 116.893 115.700 0.121 0.000 2.400 219 S HA -0.114 4.359 4.470 0.005 0.000 0.232 219 S C 1.237 175.916 174.600 0.131 0.000 1.025 219 S CA 1.418 59.697 58.200 0.131 0.000 0.993 219 S CB -0.518 62.759 63.200 0.129 0.000 0.808 219 S HN 0.782 nan 8.310 nan 0.000 0.478 220 D N 0.717 121.182 120.400 0.108 0.000 2.194 220 D HA 0.010 4.653 4.640 0.005 0.000 0.204 220 D C 1.993 178.346 176.300 0.088 0.000 0.964 220 D CA 0.929 54.986 54.000 0.095 0.000 0.846 220 D CB -0.533 40.312 40.800 0.076 0.000 0.962 220 D HN 0.275 nan 8.370 nan 0.000 0.490 221 T N 1.447 116.062 114.554 0.102 0.000 2.777 221 T HA -0.059 4.294 4.350 0.005 0.000 0.266 221 T C 1.970 176.716 174.700 0.077 0.000 1.040 221 T CA 0.343 62.508 62.100 0.108 0.000 1.141 221 T CB 0.095 69.077 68.868 0.190 0.000 0.868 221 T HN 0.072 nan 8.240 nan 0.000 0.444 222 I N 1.217 121.838 120.570 0.085 0.000 2.226 222 I HA -0.093 4.081 4.170 0.005 0.000 0.245 222 I C 2.567 178.675 176.117 -0.014 0.000 1.100 222 I CA 1.310 62.624 61.300 0.023 0.000 1.374 222 I CB -0.952 37.061 38.000 0.022 0.000 1.057 222 I HN 0.201 nan 8.210 nan 0.000 0.413 223 R N 0.626 121.185 120.500 0.098 0.000 2.081 223 R HA -0.141 4.203 4.340 0.005 0.000 0.235 223 R C 2.535 178.866 176.300 0.051 0.000 1.131 223 R CA 1.875 58.087 56.100 0.186 0.000 0.960 223 R CB -0.032 30.397 30.300 0.216 0.000 0.856 223 R HN 0.179 nan 8.270 nan 0.000 0.436 224 S N 0.313 116.015 115.700 0.004 0.000 2.368 224 S HA -0.098 4.375 4.470 0.005 0.000 0.225 224 S C 1.815 176.357 174.600 -0.097 0.000 1.030 224 S CA 1.295 59.463 58.200 -0.053 0.000 0.999 224 S CB -0.142 63.031 63.200 -0.045 0.000 0.844 224 S HN 0.297 nan 8.310 nan 0.000 0.459 225 I N 0.988 121.489 120.570 -0.115 0.000 2.252 225 I HA -0.162 4.011 4.170 0.005 0.000 0.245 225 I C 2.198 178.171 176.117 -0.241 0.000 1.102 225 I CA 0.887 62.078 61.300 -0.182 0.000 1.385 225 I CB -0.247 37.646 38.000 -0.178 0.000 1.064 225 I HN 0.285 nan 8.210 nan 0.000 0.414 226 M N 0.087 119.528 119.600 -0.264 0.000 2.229 226 M HA -0.128 4.355 4.480 0.005 0.000 0.264 226 M C 2.334 178.528 176.300 -0.177 0.000 1.063 226 M CA 1.657 56.745 55.300 -0.354 0.000 1.114 226 M CB -0.989 31.385 32.600 -0.378 0.000 1.387 226 M HN 0.247 nan 8.290 nan 0.000 0.420 227 L N -1.113 120.054 121.223 -0.094 0.000 2.156 227 L HA -0.130 4.213 4.340 0.005 0.000 0.208 227 L C 2.311 179.180 176.870 -0.003 0.000 1.095 227 L CA 0.556 55.365 54.840 -0.050 0.000 0.770 227 L CB -0.468 41.533 42.059 -0.096 0.000 0.914 227 L HN 0.049 nan 8.230 nan 0.000 0.439 228 V N -0.257 119.629 119.914 -0.047 0.000 2.591 228 V HA -0.127 3.996 4.120 0.005 0.000 0.249 228 V C 2.619 178.736 176.094 0.038 0.000 1.053 228 V CA 1.421 63.723 62.300 0.003 0.000 1.068 228 V CB -0.403 31.388 31.823 -0.053 0.000 0.689 228 V HN 0.424 nan 8.190 nan 0.000 0.462 229 A N -0.529 122.237 122.820 -0.089 0.000 1.969 229 A HA -0.251 4.072 4.320 0.005 0.000 0.218 229 A C 2.067 179.659 177.584 0.013 0.000 1.169 229 A CA 1.923 53.889 52.037 -0.118 0.000 0.635 229 A CB -0.750 18.067 19.000 -0.305 0.000 0.810 229 A HN 0.674 nan 8.150 nan 0.000 0.445 230 H N -0.354 118.666 119.070 -0.084 0.000 2.387 230 H HA -0.025 4.535 4.556 0.006 0.000 0.299 230 H C 2.111 177.437 175.328 -0.003 0.000 1.090 230 H CA 1.885 57.907 56.048 -0.044 0.000 1.332 230 H CB -0.068 29.660 29.762 -0.057 0.000 1.386 230 H HN 0.410 nan 8.280 nan 0.000 0.516 231 R N -0.820 119.710 120.500 0.050 0.000 2.236 231 R HA -0.053 4.290 4.340 0.005 0.000 0.208 231 R C 0.821 177.063 176.300 -0.097 0.000 1.036 231 R CA 0.616 56.690 56.100 -0.043 0.000 1.001 231 R CB 0.051 30.338 30.300 -0.021 0.000 0.896 231 R HN 0.552 nan 8.270 nan 0.000 0.464 232 H N -0.980 118.044 119.070 -0.076 0.000 2.529 232 H HA 0.108 4.667 4.556 0.005 0.000 0.277 232 H C 0.551 175.845 175.328 -0.055 0.000 1.004 232 H CA 0.605 56.614 56.048 -0.064 0.000 1.167 232 H CB 0.856 30.574 29.762 -0.073 0.000 1.445 232 H HN 0.458 nan 8.280 nan 0.000 0.554 233 G N 1.780 110.583 108.800 0.004 0.000 2.273 233 G HA2 -0.309 3.654 3.960 0.005 0.000 0.280 233 G HA3 -0.309 3.654 3.960 0.005 0.000 0.280 233 G C 0.819 175.758 174.900 0.065 0.000 1.047 233 G CA 0.576 45.668 45.100 -0.012 0.000 0.869 233 G HN 0.390 nan 8.290 nan 0.000 0.502 234 M N 0.058 119.697 119.600 0.066 0.000 2.371 234 M HA 0.148 4.631 4.480 0.005 0.000 0.246 234 M C 1.996 178.443 176.300 0.246 0.000 1.103 234 M CA 1.254 56.618 55.300 0.106 0.000 1.010 234 M CB 0.472 32.946 32.600 -0.209 0.000 1.457 234 M HN 0.382 nan 8.290 nan 0.000 0.486 235 T N -3.051 111.607 114.554 0.173 0.000 3.214 235 T HA 0.177 4.530 4.350 0.005 0.000 0.264 235 T C 0.963 175.754 174.700 0.153 0.000 1.012 235 T CA 0.116 62.339 62.100 0.206 0.000 0.901 235 T CB -0.258 68.738 68.868 0.214 0.000 1.070 235 T HN 0.252 nan 8.240 nan 0.000 0.561 236 S N -0.803 114.971 115.700 0.123 0.000 2.650 236 S HA 0.619 5.092 4.470 0.005 0.000 0.240 236 S C 1.522 176.163 174.600 0.069 0.000 1.007 236 S CA 0.079 58.326 58.200 0.078 0.000 0.984 236 S CB 0.178 63.404 63.200 0.044 0.000 0.910 236 S HN 0.958 nan 8.310 nan 0.000 0.509 237 G N 1.306 110.159 108.800 0.088 0.000 2.551 237 G HA2 -0.161 3.803 3.960 0.005 0.000 0.186 237 G HA3 -0.161 3.803 3.960 0.005 0.000 0.186 237 G C 0.434 175.339 174.900 0.009 0.000 1.002 237 G CA 0.186 45.312 45.100 0.044 0.000 0.723 237 G HN 0.384 nan 8.290 nan 0.000 0.481 238 D N -0.145 120.281 120.400 0.043 0.000 2.219 238 D HA 0.152 4.795 4.640 0.005 0.000 0.205 238 D C 0.313 176.429 176.300 -0.307 0.000 0.970 238 D CA 1.048 54.995 54.000 -0.088 0.000 0.851 238 D CB 0.080 40.880 40.800 -0.001 0.000 0.943 238 D HN 0.488 nan 8.370 nan 0.000 0.488 239 Y N -0.864 119.324 120.300 -0.188 0.000 2.570 239 Y HA 0.599 5.153 4.550 0.007 0.000 0.345 239 Y C -0.173 175.450 175.900 -0.462 0.000 1.014 239 Y CA -1.662 56.188 58.100 -0.418 0.000 1.063 239 Y CB 1.859 39.908 38.460 -0.684 0.000 1.272 239 Y HN -0.281 nan 8.280 nan 0.000 0.477 240 A N 2.699 125.253 122.820 -0.444 0.000 2.293 240 A HA 0.721 5.045 4.320 0.005 0.000 0.312 240 A C -1.564 175.735 177.584 -0.475 0.000 1.309 240 A CA -0.468 51.327 52.037 -0.403 0.000 0.839 240 A CB -0.355 18.381 19.000 -0.441 0.000 1.155 240 A HN 0.560 nan 8.150 nan 0.000 0.501 241 F N 1.280 121.086 119.950 -0.240 0.000 2.399 241 F HA 0.708 5.240 4.527 0.008 0.000 0.334 241 F C -0.182 175.388 175.800 -0.383 0.000 1.097 241 F CA -0.184 57.708 58.000 -0.179 0.000 1.076 241 F CB 1.346 40.243 39.000 -0.172 0.000 1.162 241 F HN 0.463 nan 8.300 nan 0.000 0.495 242 F N 1.924 121.973 119.950 0.165 0.000 2.565 242 F HA 0.412 4.942 4.527 0.005 0.000 0.313 242 F C -0.390 175.462 175.800 0.087 0.000 1.091 242 F CA -1.013 57.055 58.000 0.114 0.000 0.915 242 F CB 1.896 40.965 39.000 0.116 0.000 1.208 242 F HN 0.464 nan 8.300 nan 0.000 0.453 243 N N 2.308 121.141 118.700 0.222 0.000 2.262 243 N HA 0.602 5.345 4.740 0.005 0.000 0.295 243 N C -1.613 173.971 175.510 0.123 0.000 1.161 243 N CA -0.557 52.577 53.050 0.139 0.000 0.767 243 N CB 2.246 40.775 38.487 0.069 0.000 1.499 243 N HN 0.544 nan 8.380 nan 0.000 0.476 244 I N 0.275 120.893 120.570 0.080 0.000 2.362 244 I HA 0.267 4.440 4.170 0.005 0.000 0.289 244 I C -0.159 175.984 176.117 0.043 0.000 0.994 244 I CA -0.301 61.025 61.300 0.042 0.000 1.158 244 I CB 1.377 39.365 38.000 -0.020 0.000 1.315 244 I HN 0.468 nan 8.210 nan 0.000 0.451 245 E N 6.599 126.822 120.200 0.037 0.000 3.386 245 E HA 0.232 4.585 4.350 0.005 0.000 0.236 245 E C 0.614 177.194 176.600 -0.033 0.000 1.227 245 E CA -0.067 56.360 56.400 0.046 0.000 0.970 245 E CB 1.036 30.794 29.700 0.097 0.000 1.343 245 E HN 0.647 nan 8.360 nan 0.000 0.397 246 L N 0.144 121.237 121.223 -0.217 0.000 2.131 246 L HA -0.113 4.230 4.340 0.005 0.000 0.210 246 L C 1.328 177.862 176.870 -0.561 0.000 1.092 246 L CA 1.456 55.996 54.840 -0.500 0.000 0.759 246 L CB -0.166 41.319 42.059 -0.956 0.000 0.903 246 L HN 0.404 nan 8.230 nan 0.000 0.435 247 F N -2.003 118.035 119.950 0.147 0.000 2.717 247 F HA 0.183 4.711 4.527 0.003 0.000 0.295 247 F C 0.966 176.867 175.800 0.168 0.000 1.117 247 F CA -0.195 57.887 58.000 0.137 0.000 1.361 247 F CB 0.025 39.158 39.000 0.222 0.000 1.112 247 F HN -0.001 nan 8.300 nan 0.000 0.594 248 N N -0.107 118.758 118.700 0.276 0.000 2.722 248 N HA 0.126 4.869 4.740 0.005 0.000 0.242 248 N C -1.060 174.562 175.510 0.187 0.000 1.398 248 N CA 0.217 53.406 53.050 0.231 0.000 0.755 248 N CB 0.697 39.322 38.487 0.230 0.000 1.268 248 N HN -0.232 nan 8.380 nan 0.000 0.522 249 S N 0.147 115.961 115.700 0.191 0.000 2.384 249 S HA 0.104 4.577 4.470 0.005 0.000 0.227 249 S C 0.962 175.752 174.600 0.315 0.000 1.257 249 S CA -0.410 57.923 58.200 0.222 0.000 1.249 249 S CB 0.030 63.342 63.200 0.185 0.000 1.018 249 S HN 0.524 nan 8.310 nan 0.000 0.478 250 S N 0.075 115.900 115.700 0.209 0.000 2.540 250 S HA -0.004 4.469 4.470 0.005 0.000 0.218 250 S C 1.813 176.419 174.600 0.010 0.000 0.977 250 S CA 0.297 58.568 58.200 0.118 0.000 0.918 250 S CB -0.094 63.160 63.200 0.089 0.000 0.806 250 S HN 0.500 nan 8.310 nan 0.000 0.496 251 S N 1.301 117.043 115.700 0.070 0.000 2.453 251 S HA -0.016 4.457 4.470 0.005 0.000 0.231 251 S C 0.909 175.504 174.600 -0.008 0.000 1.005 251 S CA -0.049 58.151 58.200 -0.000 0.000 0.949 251 S CB -1.147 62.059 63.200 0.011 0.000 0.774 251 S HN 0.761 nan 8.310 nan 0.000 0.510 252 Y N 1.651 121.959 120.300 0.014 0.000 2.285 252 Y HA 0.470 5.023 4.550 0.004 0.000 0.356 252 Y C 1.786 177.698 175.900 0.021 0.000 1.267 252 Y CA -0.318 57.800 58.100 0.030 0.000 1.574 252 Y CB -0.542 37.965 38.460 0.078 0.000 1.378 252 Y HN 0.308 nan 8.280 nan 0.000 0.679 253 G N 0.570 109.435 108.800 0.108 0.000 2.609 253 G HA2 -0.470 3.493 3.960 0.005 0.000 0.235 253 G HA3 -0.470 3.493 3.960 0.005 0.000 0.235 253 G C 0.836 175.713 174.900 -0.039 0.000 1.177 253 G CA 1.074 46.137 45.100 -0.062 0.000 0.707 253 G HN 0.898 nan 8.290 nan 0.000 0.513 254 D N 0.430 120.765 120.400 -0.107 0.000 2.324 254 D HA 0.423 5.066 4.640 0.005 0.000 0.212 254 D C 1.158 177.322 176.300 -0.227 0.000 0.984 254 D CA 1.951 55.872 54.000 -0.132 0.000 0.885 254 D CB 0.081 40.785 40.800 -0.161 0.000 0.996 254 D HN 1.677 nan 8.370 nan 0.000 0.505 255 G N -0.231 108.413 108.800 -0.261 0.000 2.594 255 G HA2 -0.036 3.927 3.960 0.005 0.000 0.422 255 G HA3 -0.036 3.927 3.960 0.005 0.000 0.422 255 G C 0.560 175.026 174.900 -0.724 0.000 1.190 255 G CA 0.185 44.883 45.100 -0.671 0.000 1.234 255 G HN 0.211 nan 8.290 nan 0.000 0.584 256 S N 0.429 115.964 115.700 -0.274 0.000 2.507 256 S HA -0.061 4.412 4.470 0.005 0.000 0.235 256 S C 1.849 176.328 174.600 -0.202 0.000 0.988 256 S CA 1.505 59.652 58.200 -0.088 0.000 0.944 256 S CB -0.488 62.833 63.200 0.202 0.000 0.762 256 S HN 1.178 nan 8.310 nan 0.000 0.526 257 W N 0.875 121.939 121.300 -0.393 0.000 2.523 257 W HA 0.400 5.064 4.660 0.007 0.000 0.278 257 W C 0.562 176.857 176.519 -0.374 0.000 1.236 257 W CA -0.506 56.346 57.345 -0.823 0.000 1.306 257 W CB -0.668 28.173 29.460 -1.032 0.000 1.101 257 W HN 0.041 nan 8.180 nan 0.000 0.577 258 K N 2.424 122.326 120.400 -0.830 0.000 2.484 258 K HA -0.070 4.253 4.320 0.005 0.000 0.280 258 K C 0.545 176.999 176.600 -0.244 0.000 1.013 258 K CA 0.487 56.409 56.287 -0.608 0.000 1.029 258 K CB 0.550 32.459 32.500 -0.985 0.000 0.902 258 K HN 0.092 nan 8.250 nan 0.000 0.481 259 R N 1.766 122.215 120.500 -0.085 0.000 2.504 259 R HA 0.090 4.434 4.340 0.005 0.000 0.396 259 R C 0.529 176.824 176.300 -0.008 0.000 0.896 259 R CA 0.380 56.459 56.100 -0.035 0.000 1.152 259 R CB 0.300 30.609 30.300 0.015 0.000 1.681 259 R HN 0.924 nan 8.270 nan 0.000 0.537 260 G N 2.434 111.230 108.800 -0.007 0.000 2.379 260 G HA2 -0.313 3.650 3.960 0.005 0.000 0.297 260 G HA3 -0.313 3.650 3.960 0.005 0.000 0.297 260 G C -0.128 174.786 174.900 0.022 0.000 1.004 260 G CA 1.249 46.355 45.100 0.009 0.000 0.921 260 G HN 0.380 nan 8.290 nan 0.000 0.511 261 D N -0.928 119.498 120.400 0.044 0.000 2.494 261 D HA 0.454 5.097 4.640 0.005 0.000 0.259 261 D C 1.389 177.696 176.300 0.012 0.000 1.109 261 D CA -0.703 53.321 54.000 0.039 0.000 1.040 261 D CB 0.615 41.468 40.800 0.088 0.000 1.175 261 D HN -0.005 nan 8.370 nan 0.000 0.584 262 K N 0.775 121.126 120.400 -0.082 0.000 2.417 262 K HA -0.006 4.317 4.320 0.005 0.000 0.196 262 K C -0.121 176.321 176.600 -0.264 0.000 1.023 262 K CA 0.616 56.800 56.287 -0.172 0.000 1.122 262 K CB -0.121 32.237 32.500 -0.236 0.000 0.850 262 K HN 0.399 nan 8.250 nan 0.000 0.521 263 H N 0.166 119.274 119.070 0.063 0.000 2.893 263 H HA 0.127 4.684 4.556 0.001 0.000 0.270 263 H C 0.262 175.629 175.328 0.064 0.000 1.095 263 H CA -0.185 55.899 56.048 0.059 0.000 1.186 263 H CB 0.668 30.455 29.762 0.041 0.000 1.562 263 H HN 0.233 nan 8.280 nan 0.000 0.536 264 D N 0.787 121.298 120.400 0.185 0.000 2.149 264 D HA -0.185 4.458 4.640 0.005 0.000 0.194 264 D C 1.809 178.195 176.300 0.142 0.000 1.001 264 D CA 1.091 55.224 54.000 0.220 0.000 0.849 264 D CB -0.243 40.710 40.800 0.255 0.000 0.939 264 D HN 0.211 nan 8.370 nan 0.000 0.449 265 F N 1.396 121.345 119.950 -0.002 0.000 2.113 265 F HA -0.064 4.466 4.527 0.004 0.000 0.297 265 F C 2.089 177.785 175.800 -0.174 0.000 1.103 265 F CA 1.271 59.207 58.000 -0.105 0.000 1.248 265 F CB -0.066 38.903 39.000 -0.053 0.000 0.999 265 F HN -0.073 nan 8.300 nan 0.000 0.475 266 E N 0.206 120.365 120.200 -0.068 0.000 2.077 266 E HA -0.205 4.148 4.350 0.005 0.000 0.193 266 E C 2.388 178.695 176.600 -0.488 0.000 0.989 266 E CA 1.028 57.282 56.400 -0.244 0.000 0.800 266 E CB -0.491 29.206 29.700 -0.004 0.000 0.746 266 E HN 0.473 nan 8.360 nan 0.000 0.452 267 A N 2.072 124.731 122.820 -0.268 0.000 1.908 267 A HA -0.269 4.054 4.320 0.005 0.000 0.218 267 A C 2.108 179.417 177.584 -0.459 0.000 1.181 267 A CA 1.836 53.729 52.037 -0.240 0.000 0.627 267 A CB -0.496 18.441 19.000 -0.105 0.000 0.818 267 A HN 0.100 nan 8.150 nan 0.000 0.445 268 K N -0.579 119.358 120.400 -0.771 0.000 2.103 268 K HA -0.211 4.112 4.320 0.005 0.000 0.207 268 K C 2.189 178.276 176.600 -0.855 0.000 1.048 268 K CA 1.715 57.174 56.287 -1.380 0.000 0.930 268 K CB -0.183 31.134 32.500 -1.972 0.000 0.716 268 K HN 0.682 nan 8.250 nan 0.000 0.444 269 Q N -0.316 119.034 119.800 -0.750 0.000 2.062 269 Q HA -0.063 4.280 4.340 0.005 0.000 0.196 269 Q C 2.218 178.032 176.000 -0.310 0.000 0.967 269 Q CA 1.109 56.617 55.803 -0.492 0.000 0.832 269 Q CB -0.125 28.373 28.738 -0.400 0.000 0.899 269 Q HN 0.392 nan 8.270 nan 0.000 0.442 270 A N 0.677 123.191 122.820 -0.509 0.000 1.903 270 A HA -0.225 4.098 4.320 0.005 0.000 0.219 270 A C 1.620 179.178 177.584 -0.043 0.000 1.191 270 A CA 1.551 53.443 52.037 -0.241 0.000 0.638 270 A CB -1.012 17.820 19.000 -0.280 0.000 0.823 270 A HN 0.405 nan 8.150 nan 0.000 0.451 271 Y N 1.404 121.555 120.300 -0.248 0.000 2.680 271 Y HA -0.089 4.463 4.550 0.004 0.000 0.303 271 Y C 2.763 178.605 175.900 -0.097 0.000 1.166 271 Y CA 0.598 58.616 58.100 -0.136 0.000 1.344 271 Y CB -0.604 37.832 38.460 -0.041 0.000 1.002 271 Y HN 0.517 nan 8.280 nan 0.000 0.537 272 S N -1.650 114.058 115.700 0.013 0.000 2.481 272 S HA -0.116 4.358 4.470 0.005 0.000 0.231 272 S C 1.780 176.397 174.600 0.028 0.000 0.996 272 S CA 0.888 59.092 58.200 0.007 0.000 0.942 272 S CB -0.570 62.615 63.200 -0.025 0.000 0.768 272 S HN 0.399 nan 8.310 nan 0.000 0.520 273 S N 0.157 115.881 115.700 0.041 0.000 2.556 273 S HA 0.390 4.863 4.470 0.005 0.000 0.216 273 S C 0.019 174.656 174.600 0.062 0.000 0.970 273 S CA -0.652 57.601 58.200 0.088 0.000 0.912 273 S CB -0.375 62.960 63.200 0.226 0.000 0.790 273 S HN 0.434 nan 8.310 nan 0.000 0.504 274 L N 2.119 123.321 121.223 -0.035 0.000 2.295 274 L HA 0.552 4.895 4.340 0.005 0.000 0.285 274 L C -0.653 176.142 176.870 -0.126 0.000 1.035 274 L CA -0.178 54.590 54.840 -0.119 0.000 0.806 274 L CB 1.649 43.530 42.059 -0.297 0.000 1.214 274 L HN 0.142 nan 8.230 nan 0.000 0.426 275 Q N 2.536 122.192 119.800 -0.239 0.000 2.345 275 Q HA 0.583 4.926 4.340 0.005 0.000 0.268 275 Q C -1.160 174.850 176.000 0.016 0.000 1.054 275 Q CA -0.779 54.940 55.803 -0.141 0.000 0.835 275 Q CB 2.264 30.835 28.738 -0.278 0.000 1.339 275 Q HN 0.634 nan 8.270 nan 0.000 0.447 276 T N 1.252 115.853 114.554 0.079 0.000 2.792 276 T HA 0.412 4.765 4.350 0.005 0.000 0.280 276 T C -0.551 174.222 174.700 0.121 0.000 0.990 276 T CA -0.514 61.649 62.100 0.106 0.000 0.960 276 T CB 1.150 70.061 68.868 0.072 0.000 0.939 276 T HN 0.237 nan 8.240 nan 0.000 0.439 277 V N 3.277 123.278 119.914 0.144 0.000 2.439 277 V HA 0.748 4.871 4.120 0.005 0.000 0.282 277 V C 0.541 176.686 176.094 0.084 0.000 1.039 277 V CA -0.272 62.097 62.300 0.115 0.000 0.913 277 V CB 1.525 33.392 31.823 0.072 0.000 0.983 277 V HN 1.005 nan 8.190 nan 0.000 0.460 278 T N 4.023 118.640 114.554 0.104 0.000 2.754 278 T HA 0.575 4.928 4.350 0.005 0.000 0.296 278 T C -1.064 173.698 174.700 0.103 0.000 1.205 278 T CA -0.607 61.536 62.100 0.071 0.000 1.009 278 T CB 1.252 70.144 68.868 0.041 0.000 1.368 278 T HN 0.410 nan 8.240 nan 0.000 0.509 279 L N 2.399 123.607 121.223 -0.024 0.000 2.397 279 L HA 0.436 4.780 4.340 0.005 0.000 0.271 279 L C -0.060 176.739 176.870 -0.117 0.000 1.148 279 L CA -0.789 53.952 54.840 -0.164 0.000 0.825 279 L CB 0.741 42.667 42.059 -0.223 0.000 1.117 279 L HN 0.484 nan 8.230 nan 0.000 0.456 280 L N 4.898 126.014 121.223 -0.178 0.000 2.315 280 L HA 0.267 4.610 4.340 0.005 0.000 0.283 280 L C -0.235 176.549 176.870 -0.144 0.000 1.089 280 L CA 0.350 55.120 54.840 -0.117 0.000 0.833 280 L CB 0.076 42.056 42.059 -0.132 0.000 1.170 280 L HN 0.462 nan 8.230 nan 0.000 0.442 281 R N 3.489 123.922 120.500 -0.111 0.000 2.343 281 R HA 0.460 4.803 4.340 0.005 0.000 0.320 281 R C -0.144 176.019 176.300 -0.229 0.000 0.956 281 R CA -0.461 55.523 56.100 -0.194 0.000 0.836 281 R CB 1.342 31.538 30.300 -0.175 0.000 1.151 281 R HN 0.793 nan 8.270 nan 0.000 0.450 282 T N -1.045 113.324 114.554 -0.307 0.000 2.874 282 T HA 0.568 4.921 4.350 0.005 0.000 0.281 282 T C 0.438 174.874 174.700 -0.440 0.000 0.994 282 T CA -0.679 61.249 62.100 -0.287 0.000 1.015 282 T CB 1.407 70.130 68.868 -0.241 0.000 1.028 282 T HN 0.353 nan 8.240 nan 0.000 0.523 283 V N -1.756 117.999 119.914 -0.265 0.000 3.114 283 V HA 0.890 5.013 4.120 0.005 0.000 0.308 283 V C -1.046 175.027 176.094 -0.035 0.000 1.168 283 V CA -1.244 60.952 62.300 -0.173 0.000 1.015 283 V CB 1.752 33.544 31.823 -0.052 0.000 1.050 283 V HN 1.144 nan 8.190 nan 0.000 0.433 284 K N 1.917 122.364 120.400 0.078 0.000 2.522 284 K HA 0.567 4.890 4.320 0.005 0.000 0.275 284 K C -2.544 174.142 176.600 0.142 0.000 1.006 284 K CA -1.589 54.745 56.287 0.080 0.000 0.890 284 K CB 2.538 35.068 32.500 0.050 0.000 1.475 284 K HN 0.317 nan 8.250 nan 0.000 0.441 285 P HA -0.110 nan 4.420 nan 0.000 0.219 285 P C 0.222 177.600 177.300 0.129 0.000 1.150 285 P CA 1.224 64.392 63.100 0.113 0.000 0.814 285 P CB 0.358 32.108 31.700 0.082 0.000 0.787 286 E N -1.113 119.162 120.200 0.126 0.000 2.038 286 E HA -0.193 4.161 4.350 0.005 0.000 0.195 286 E C 1.717 178.411 176.600 0.156 0.000 1.000 286 E CA 1.113 57.595 56.400 0.136 0.000 0.803 286 E CB -1.290 28.474 29.700 0.107 0.000 0.750 286 E HN 0.191 nan 8.360 nan 0.000 0.448 287 F N 1.714 121.670 119.950 0.010 0.000 2.126 287 F HA -0.189 4.341 4.527 0.005 0.000 0.299 287 F C 1.971 177.872 175.800 0.169 0.000 1.096 287 F CA 1.632 59.648 58.000 0.027 0.000 1.255 287 F CB -0.106 38.850 39.000 -0.073 0.000 0.997 287 F HN 0.007 nan 8.300 nan 0.000 0.479 288 E N 0.066 120.354 120.200 0.146 0.000 2.058 288 E HA -0.283 4.070 4.350 0.005 0.000 0.194 288 E C 2.285 178.890 176.600 0.008 0.000 0.997 288 E CA 1.517 57.994 56.400 0.129 0.000 0.801 288 E CB -0.226 29.590 29.700 0.193 0.000 0.746 288 E HN 0.376 nan 8.360 nan 0.000 0.450 289 K N 0.265 120.697 120.400 0.054 0.000 2.026 289 K HA -0.189 4.134 4.320 0.005 0.000 0.208 289 K C 2.094 178.699 176.600 0.009 0.000 1.048 289 K CA 1.175 57.500 56.287 0.063 0.000 0.929 289 K CB -0.272 32.314 32.500 0.144 0.000 0.713 289 K HN 0.053 nan 8.250 nan 0.000 0.439 290 F N 1.869 121.672 119.950 -0.245 0.000 2.087 290 F HA -0.279 4.252 4.527 0.006 0.000 0.299 290 F C 2.098 177.628 175.800 -0.450 0.000 1.100 290 F CA 2.089 59.739 58.000 -0.583 0.000 1.226 290 F CB -0.655 37.938 39.000 -0.677 0.000 0.983 290 F HN 0.010 nan 8.300 nan 0.000 0.479 291 S N 0.878 116.244 115.700 -0.557 0.000 2.348 291 S HA -0.235 4.238 4.470 0.005 0.000 0.221 291 S C 2.072 176.464 174.600 -0.346 0.000 1.033 291 S CA 1.781 59.657 58.200 -0.540 0.000 1.010 291 S CB -0.439 62.548 63.200 -0.354 0.000 0.891 291 S HN 0.434 nan 8.310 nan 0.000 0.442 292 M N 1.155 120.625 119.600 -0.217 0.000 2.082 292 M HA -0.194 4.289 4.480 0.005 0.000 0.258 292 M C 2.266 178.495 176.300 -0.119 0.000 1.069 292 M CA 1.586 56.805 55.300 -0.135 0.000 1.102 292 M CB -0.652 31.904 32.600 -0.073 0.000 1.336 292 M HN 0.343 nan 8.290 nan 0.000 0.404 293 E N -0.147 119.993 120.200 -0.100 0.000 2.051 293 E HA -0.161 4.193 4.350 0.005 0.000 0.192 293 E C 2.078 178.616 176.600 -0.103 0.000 0.991 293 E CA 1.402 57.782 56.400 -0.033 0.000 0.799 293 E CB -0.113 29.668 29.700 0.135 0.000 0.748 293 E HN 0.300 nan 8.360 nan 0.000 0.449 294 V N 1.605 121.357 119.914 -0.269 0.000 2.295 294 V HA -0.277 3.846 4.120 0.005 0.000 0.246 294 V C 2.367 178.354 176.094 -0.178 0.000 1.049 294 V CA 1.743 63.872 62.300 -0.285 0.000 1.024 294 V CB -0.434 31.058 31.823 -0.552 0.000 0.648 294 V HN 0.200 nan 8.190 nan 0.000 0.447 295 K N 0.445 120.735 120.400 -0.183 0.000 2.063 295 K HA -0.205 4.118 4.320 0.005 0.000 0.208 295 K C 2.492 179.043 176.600 -0.082 0.000 1.048 295 K CA 1.859 58.075 56.287 -0.118 0.000 0.928 295 K CB -0.229 32.200 32.500 -0.118 0.000 0.713 295 K HN 0.663 nan 8.250 nan 0.000 0.442 296 S N 0.004 115.658 115.700 -0.076 0.000 2.348 296 S HA -0.178 4.295 4.470 0.005 0.000 0.221 296 S C 2.167 176.741 174.600 -0.042 0.000 1.033 296 S CA 1.828 59.998 58.200 -0.050 0.000 1.010 296 S CB -0.653 62.526 63.200 -0.036 0.000 0.891 296 S HN 0.331 nan 8.310 nan 0.000 0.442 297 S N 1.008 116.682 115.700 -0.043 0.000 2.365 297 S HA -0.106 4.367 4.470 0.005 0.000 0.225 297 S C 1.875 176.450 174.600 -0.043 0.000 1.039 297 S CA 1.630 59.807 58.200 -0.037 0.000 1.033 297 S CB -0.823 62.357 63.200 -0.033 0.000 0.887 297 S HN 0.454 nan 8.310 nan 0.000 0.447 298 V N 1.413 121.297 119.914 -0.051 0.000 2.515 298 V HA -0.090 4.034 4.120 0.005 0.000 0.250 298 V C 2.507 178.578 176.094 -0.038 0.000 1.058 298 V CA 1.960 64.233 62.300 -0.045 0.000 1.064 298 V CB -0.764 31.032 31.823 -0.045 0.000 0.675 298 V HN 0.516 nan 8.190 nan 0.000 0.461 299 E N 0.636 120.813 120.200 -0.039 0.000 2.047 299 E HA -0.219 4.134 4.350 0.005 0.000 0.191 299 E C 2.080 178.663 176.600 -0.028 0.000 0.987 299 E CA 1.324 57.705 56.400 -0.033 0.000 0.799 299 E CB -0.113 29.566 29.700 -0.035 0.000 0.752 299 E HN 0.694 nan 8.360 nan 0.000 0.449 300 K N 0.478 120.861 120.400 -0.028 0.000 2.551 300 K HA -0.064 4.259 4.320 0.005 0.000 0.192 300 K C 1.625 178.211 176.600 -0.024 0.000 1.027 300 K CA 0.590 56.863 56.287 -0.023 0.000 1.059 300 K CB 0.369 32.856 32.500 -0.021 0.000 0.831 300 K HN -0.076 nan 8.250 nan 0.000 0.508 301 Q N 0.429 120.212 119.800 -0.028 0.000 2.319 301 Q HA 0.169 4.512 4.340 0.005 0.000 0.209 301 Q C 0.719 176.703 176.000 -0.026 0.000 0.884 301 Q CA 0.944 56.730 55.803 -0.030 0.000 0.938 301 Q CB 0.769 29.484 28.738 -0.038 0.000 1.098 301 Q HN 0.567 nan 8.270 nan 0.000 0.517 302 G N -0.252 108.534 108.800 -0.023 0.000 2.148 302 G HA2 -0.177 3.787 3.960 0.005 0.000 0.203 302 G HA3 -0.177 3.787 3.960 0.005 0.000 0.203 302 G C -0.375 174.513 174.900 -0.020 0.000 0.993 302 G CA 0.160 45.248 45.100 -0.020 0.000 0.661 302 G HN 0.221 nan 8.290 nan 0.000 0.518 303 L N 0.902 122.111 121.223 -0.022 0.000 2.333 303 L HA 0.547 4.890 4.340 0.005 0.000 0.269 303 L C 0.612 177.470 176.870 -0.020 0.000 1.010 303 L CA -1.227 53.600 54.840 -0.020 0.000 0.818 303 L CB 1.538 43.585 42.059 -0.021 0.000 1.306 303 L HN 0.353 nan 8.230 nan 0.000 0.430 304 N N 2.711 121.401 118.700 -0.015 0.000 2.405 304 N HA 0.549 5.292 4.740 0.005 0.000 0.269 304 N C -0.978 174.527 175.510 -0.009 0.000 1.249 304 N CA -0.380 52.661 53.050 -0.014 0.000 0.974 304 N CB 2.473 40.954 38.487 -0.010 0.000 1.204 304 N HN 0.711 nan 8.380 nan 0.000 0.565 305 M N 0.129 119.725 119.600 -0.006 0.000 2.569 305 M HA 0.116 4.599 4.480 0.005 0.000 0.287 305 M C -1.572 174.735 176.300 0.012 0.000 1.130 305 M CA -0.571 54.733 55.300 0.007 0.000 0.885 305 M CB 1.663 34.258 32.600 -0.008 0.000 1.759 305 M HN 0.529 nan 8.290 nan 0.000 0.515 306 E N 1.689 121.916 120.200 0.045 0.000 2.442 306 E HA -0.000 4.353 4.350 0.005 0.000 0.260 306 E C 0.055 176.668 176.600 0.022 0.000 1.148 306 E CA 0.284 56.720 56.400 0.059 0.000 0.976 306 E CB 0.388 30.162 29.700 0.123 0.000 0.967 306 E HN 0.449 nan 8.360 nan 0.000 0.454 307 D N -0.144 120.256 120.400 -0.000 0.000 2.234 307 D HA -0.091 4.552 4.640 0.005 0.000 0.205 307 D C -0.206 176.025 176.300 -0.115 0.000 0.962 307 D CA 1.134 55.075 54.000 -0.099 0.000 0.855 307 D CB 0.138 40.838 40.800 -0.166 0.000 0.951 307 D HN 0.303 nan 8.370 nan 0.000 0.500 308 Y N 1.325 121.649 120.300 0.040 0.000 2.376 308 Y HA 0.179 4.732 4.550 0.005 0.000 0.326 308 Y C 0.046 176.022 175.900 0.127 0.000 0.970 308 Y CA -1.863 56.285 58.100 0.081 0.000 1.248 308 Y CB 1.039 39.642 38.460 0.238 0.000 1.117 308 Y HN -0.283 nan 8.280 nan 0.000 0.476 309 V N 2.040 122.076 119.914 0.204 0.000 2.877 309 V HA -0.167 3.956 4.120 0.005 0.000 0.294 309 V C 0.374 176.654 176.094 0.310 0.000 1.280 309 V CA -0.384 62.028 62.300 0.185 0.000 1.372 309 V CB -0.332 31.539 31.823 0.081 0.000 0.867 309 V HN 0.865 nan 8.190 nan 0.000 0.513 310 N N 3.365 122.230 118.700 0.275 0.000 2.297 310 N HA 0.148 4.891 4.740 0.005 0.000 0.232 310 N C 0.573 176.233 175.510 0.249 0.000 1.311 310 N CA 0.155 53.376 53.050 0.285 0.000 0.897 310 N CB 0.241 38.929 38.487 0.336 0.000 1.137 310 N HN 0.819 nan 8.380 nan 0.000 0.449 311 M N -0.007 119.670 119.600 0.130 0.000 2.202 311 M HA 0.046 4.529 4.480 0.005 0.000 0.262 311 M C 0.910 177.174 176.300 -0.060 0.000 1.063 311 M CA 1.530 56.822 55.300 -0.013 0.000 1.097 311 M CB -0.667 31.881 32.600 -0.085 0.000 1.382 311 M HN 0.664 nan 8.290 nan 0.000 0.413 312 F N -1.452 118.567 119.950 0.115 0.000 2.102 312 F HA -0.194 4.336 4.527 0.004 0.000 0.298 312 F C 2.234 178.206 175.800 0.287 0.000 1.105 312 F CA 1.287 59.357 58.000 0.116 0.000 1.239 312 F CB -1.008 38.118 39.000 0.211 0.000 0.991 312 F HN -0.082 nan 8.300 nan 0.000 0.474 313 V N 0.074 120.288 119.914 0.500 0.000 2.295 313 V HA -0.285 3.838 4.120 0.005 0.000 0.246 313 V C 2.351 178.744 176.094 0.498 0.000 1.049 313 V CA 2.209 64.792 62.300 0.471 0.000 1.024 313 V CB -0.550 31.480 31.823 0.345 0.000 0.648 313 V HN 0.385 nan 8.190 nan 0.000 0.447 314 E N 0.294 120.746 120.200 0.421 0.000 2.077 314 E HA -0.177 4.176 4.350 0.005 0.000 0.193 314 E C 2.276 179.007 176.600 0.217 0.000 0.989 314 E CA 1.408 58.021 56.400 0.354 0.000 0.800 314 E CB -0.448 29.407 29.700 0.258 0.000 0.746 314 E HN 0.559 nan 8.360 nan 0.000 0.452 315 G N 0.346 109.219 108.800 0.122 0.000 2.446 315 G HA2 -0.276 3.687 3.960 0.005 0.000 0.217 315 G HA3 -0.276 3.687 3.960 0.005 0.000 0.217 315 G C 1.358 176.265 174.900 0.010 0.000 1.168 315 G CA 0.822 45.911 45.100 -0.018 0.000 0.771 315 G HN 0.298 nan 8.290 nan 0.000 0.551 316 F N 0.133 120.205 119.950 0.203 0.000 2.234 316 F HA -0.024 4.505 4.527 0.004 0.000 0.299 316 F C 2.566 178.483 175.800 0.196 0.000 1.087 316 F CA 1.183 59.293 58.000 0.184 0.000 1.340 316 F CB -0.093 39.022 39.000 0.190 0.000 1.031 316 F HN 0.217 nan 8.300 nan 0.000 0.500 317 H N 0.727 119.991 119.070 0.322 0.000 2.293 317 H HA -0.163 4.396 4.556 0.005 0.000 0.300 317 H C 1.384 176.796 175.328 0.141 0.000 1.082 317 H CA 2.141 58.319 56.048 0.217 0.000 1.308 317 H CB -0.448 29.356 29.762 0.070 0.000 1.375 317 H HN 0.126 nan 8.280 nan 0.000 0.495 318 D N 0.614 121.261 120.400 0.411 0.000 2.264 318 D HA -0.034 4.610 4.640 0.005 0.000 0.208 318 D C 2.160 178.591 176.300 0.218 0.000 0.966 318 D CA 1.011 55.240 54.000 0.381 0.000 0.864 318 D CB -0.382 40.641 40.800 0.373 0.000 0.933 318 D HN 0.517 nan 8.370 nan 0.000 0.499 319 A N 0.297 123.213 122.820 0.159 0.000 1.969 319 A HA -0.078 4.246 4.320 0.005 0.000 0.218 319 A C 2.265 179.912 177.584 0.105 0.000 1.169 319 A CA 0.591 52.699 52.037 0.118 0.000 0.635 319 A CB -0.448 18.636 19.000 0.140 0.000 0.810 319 A HN 0.188 nan 8.150 nan 0.000 0.445 320 I N -0.280 120.333 120.570 0.071 0.000 2.286 320 I HA -0.194 3.979 4.170 0.005 0.000 0.245 320 I C 2.233 178.352 176.117 0.004 0.000 1.104 320 I CA 0.792 62.115 61.300 0.039 0.000 1.397 320 I CB -0.182 37.778 38.000 -0.068 0.000 1.072 320 I HN 0.298 nan 8.210 nan 0.000 0.417 321 L N -0.163 121.017 121.223 -0.071 0.000 2.042 321 L HA -0.241 4.103 4.340 0.005 0.000 0.210 321 L C 2.579 179.300 176.870 -0.248 0.000 1.076 321 L CA 1.055 55.832 54.840 -0.106 0.000 0.749 321 L CB -0.679 41.378 42.059 -0.003 0.000 0.893 321 L HN 0.302 nan 8.230 nan 0.000 0.432 322 L N -0.878 120.126 121.223 -0.365 0.000 2.093 322 L HA -0.237 4.106 4.340 0.005 0.000 0.208 322 L C 2.497 179.267 176.870 -0.167 0.000 1.085 322 L CA 1.640 56.178 54.840 -0.504 0.000 0.755 322 L CB -0.728 41.066 42.059 -0.441 0.000 0.904 322 L HN 0.178 nan 8.230 nan 0.000 0.435 323 Y N -0.692 119.546 120.300 -0.103 0.000 2.114 323 Y HA -0.214 4.340 4.550 0.006 0.000 0.284 323 Y C 2.325 178.231 175.900 0.011 0.000 1.143 323 Y CA 2.182 60.273 58.100 -0.013 0.000 1.135 323 Y CB -0.708 37.784 38.460 0.054 0.000 0.980 323 Y HN -0.020 nan 8.280 nan 0.000 0.499 324 V N 0.148 120.019 119.914 -0.072 0.000 2.332 324 V HA -0.311 3.812 4.120 0.005 0.000 0.248 324 V C 2.436 178.458 176.094 -0.121 0.000 1.055 324 V CA 1.785 64.033 62.300 -0.086 0.000 1.038 324 V CB -0.942 30.912 31.823 0.052 0.000 0.651 324 V HN 0.406 nan 8.190 nan 0.000 0.450 325 L N 0.409 121.548 121.223 -0.140 0.000 1.989 325 L HA -0.148 4.195 4.340 0.005 0.000 0.211 325 L C 2.547 179.370 176.870 -0.079 0.000 1.071 325 L CA 2.486 57.257 54.840 -0.116 0.000 0.749 325 L CB -1.136 40.802 42.059 -0.201 0.000 0.890 325 L HN 0.285 nan 8.230 nan 0.000 0.431 326 A N -1.275 121.455 122.820 -0.150 0.000 1.930 326 A HA -0.188 4.135 4.320 0.005 0.000 0.217 326 A C 2.212 179.688 177.584 -0.179 0.000 1.175 326 A CA 1.736 53.687 52.037 -0.142 0.000 0.627 326 A CB -0.875 18.040 19.000 -0.142 0.000 0.815 326 A HN 0.414 nan 8.150 nan 0.000 0.443 327 L N -0.657 120.376 121.223 -0.315 0.000 2.093 327 L HA -0.143 4.200 4.340 0.005 0.000 0.208 327 L C 2.307 179.093 176.870 -0.140 0.000 1.085 327 L CA 2.851 57.503 54.840 -0.313 0.000 0.755 327 L CB -0.882 40.838 42.059 -0.565 0.000 0.904 327 L HN 0.639 nan 8.230 nan 0.000 0.435 328 H N -0.391 118.588 119.070 -0.152 0.000 2.353 328 H HA -0.136 4.423 4.556 0.005 0.000 0.300 328 H C 1.959 177.254 175.328 -0.056 0.000 1.090 328 H CA 2.270 58.270 56.048 -0.081 0.000 1.327 328 H CB 0.055 29.780 29.762 -0.062 0.000 1.383 328 H HN 0.569 nan 8.280 nan 0.000 0.508 329 E N -0.280 119.865 120.200 -0.091 0.000 2.107 329 E HA -0.084 4.269 4.350 0.005 0.000 0.191 329 E C 2.410 178.951 176.600 -0.098 0.000 0.982 329 E CA 1.101 57.439 56.400 -0.103 0.000 0.809 329 E CB 0.127 29.826 29.700 -0.003 0.000 0.756 329 E HN 0.319 nan 8.360 nan 0.000 0.459 330 V N 1.429 121.295 119.914 -0.081 0.000 2.427 330 V HA -0.209 3.914 4.120 0.005 0.000 0.248 330 V C 2.200 178.315 176.094 0.035 0.000 1.051 330 V CA 1.073 63.365 62.300 -0.013 0.000 1.048 330 V CB -0.293 31.493 31.823 -0.062 0.000 0.666 330 V HN 0.175 nan 8.190 nan 0.000 0.456 331 L N -0.252 120.931 121.223 -0.066 0.000 1.994 331 L HA -0.107 4.236 4.340 0.005 0.000 0.208 331 L C 2.546 179.351 176.870 -0.108 0.000 1.071 331 L CA 1.821 56.615 54.840 -0.078 0.000 0.745 331 L CB -1.049 40.943 42.059 -0.112 0.000 0.892 331 L HN 0.194 nan 8.230 nan 0.000 0.431 332 R N -0.476 119.907 120.500 -0.194 0.000 2.152 332 R HA -0.030 4.313 4.340 0.005 0.000 0.232 332 R C 1.992 178.236 176.300 -0.093 0.000 1.117 332 R CA 1.067 57.060 56.100 -0.178 0.000 0.981 332 R CB -0.867 29.270 30.300 -0.272 0.000 0.870 332 R HN 0.375 nan 8.270 nan 0.000 0.451 333 A N -0.892 121.908 122.820 -0.034 0.000 2.238 333 A HA 0.335 4.658 4.320 0.005 0.000 0.208 333 A C 1.237 178.751 177.584 -0.117 0.000 1.177 333 A CA 0.696 52.746 52.037 0.022 0.000 0.804 333 A CB -0.247 18.873 19.000 0.201 0.000 0.823 333 A HN 0.352 nan 8.150 nan 0.000 0.482 334 G N -2.391 106.320 108.800 -0.148 0.000 2.130 334 G HA2 -0.250 3.713 3.960 0.005 0.000 0.216 334 G HA3 -0.250 3.713 3.960 0.005 0.000 0.216 334 G C -0.127 174.519 174.900 -0.423 0.000 0.999 334 G CA 0.350 45.278 45.100 -0.286 0.000 0.686 334 G HN 0.457 nan 8.290 nan 0.000 0.515 335 Y N 0.281 120.543 120.300 -0.063 0.000 2.654 335 Y HA 0.772 5.326 4.550 0.005 0.000 0.327 335 Y C 0.909 176.776 175.900 -0.055 0.000 1.122 335 Y CA -0.232 57.835 58.100 -0.054 0.000 1.227 335 Y CB 1.513 39.940 38.460 -0.055 0.000 1.370 335 Y HN 0.456 nan 8.280 nan 0.000 0.528 336 S N -0.516 115.272 115.700 0.146 0.000 2.726 336 S HA 0.321 4.794 4.470 0.005 0.000 0.308 336 S C 0.393 175.020 174.600 0.045 0.000 1.115 336 S CA -0.742 57.491 58.200 0.056 0.000 0.965 336 S CB 1.528 64.747 63.200 0.032 0.000 1.145 336 S HN 0.739 nan 8.310 nan 0.000 0.532 337 K N 0.082 120.498 120.400 0.026 0.000 2.442 337 K HA 0.076 4.399 4.320 0.005 0.000 0.198 337 K C 1.006 177.641 176.600 0.059 0.000 1.042 337 K CA 0.548 56.862 56.287 0.045 0.000 0.958 337 K CB -0.130 32.401 32.500 0.051 0.000 0.766 337 K HN 0.248 nan 8.250 nan 0.000 0.474 338 K N 1.432 121.855 120.400 0.038 0.000 2.418 338 K HA 0.018 4.342 4.320 0.005 0.000 0.195 338 K C -0.106 176.519 176.600 0.043 0.000 1.035 338 K CA 0.526 56.833 56.287 0.033 0.000 1.003 338 K CB 0.098 32.605 32.500 0.011 0.000 0.793 338 K HN 0.276 nan 8.250 nan 0.000 0.494 339 D N 1.368 121.792 120.400 0.039 0.000 2.608 339 D HA 0.045 4.688 4.640 0.005 0.000 0.224 339 D C 1.219 177.518 176.300 -0.002 0.000 1.123 339 D CA 0.072 54.079 54.000 0.011 0.000 1.030 339 D CB 0.359 41.145 40.800 -0.023 0.000 1.093 339 D HN 0.168 nan 8.370 nan 0.000 0.497 340 G N 1.395 110.235 108.800 0.066 0.000 2.440 340 G HA2 -0.266 3.698 3.960 0.005 0.000 0.218 340 G HA3 -0.266 3.698 3.960 0.005 0.000 0.218 340 G C 1.618 176.516 174.900 -0.004 0.000 1.154 340 G CA 0.783 45.951 45.100 0.113 0.000 0.767 340 G HN 0.490 nan 8.290 nan 0.000 0.552 341 G N 0.602 109.380 108.800 -0.036 0.000 2.418 341 G HA2 -0.166 3.797 3.960 0.005 0.000 0.217 341 G HA3 -0.166 3.797 3.960 0.005 0.000 0.217 341 G C 1.870 176.558 174.900 -0.353 0.000 1.158 341 G CA 1.316 46.210 45.100 -0.342 0.000 0.771 341 G HN 0.417 nan 8.290 nan 0.000 0.545 342 K N 0.167 120.403 120.400 -0.273 0.000 2.097 342 K HA 0.174 4.497 4.320 0.005 0.000 0.205 342 K C 2.361 178.798 176.600 -0.272 0.000 1.050 342 K CA 0.452 56.544 56.287 -0.325 0.000 0.938 342 K CB -0.321 31.919 32.500 -0.433 0.000 0.718 342 K HN 0.372 nan 8.250 nan 0.000 0.442 343 I N 0.364 120.819 120.570 -0.193 0.000 2.179 343 I HA -0.266 3.908 4.170 0.005 0.000 0.242 343 I C 1.718 177.734 176.117 -0.169 0.000 1.088 343 I CA 0.819 62.037 61.300 -0.136 0.000 1.357 343 I CB -0.250 37.738 38.000 -0.021 0.000 1.051 343 I HN 0.093 nan 8.210 nan 0.000 0.409 344 I N 0.513 120.942 120.570 -0.236 0.000 2.179 344 I HA -0.271 3.902 4.170 0.005 0.000 0.242 344 I C 2.616 178.314 176.117 -0.698 0.000 1.088 344 I CA 1.583 62.670 61.300 -0.355 0.000 1.357 344 I CB -1.335 36.395 38.000 -0.451 0.000 1.051 344 I HN 0.348 nan 8.210 nan 0.000 0.409 345 Q N 0.292 119.656 119.800 -0.727 0.000 2.170 345 Q HA -0.187 4.156 4.340 0.005 0.000 0.203 345 Q C 2.105 177.887 176.000 -0.364 0.000 0.976 345 Q CA 1.091 56.456 55.803 -0.731 0.000 0.858 345 Q CB -0.331 28.100 28.738 -0.511 0.000 0.907 345 Q HN 0.551 nan 8.270 nan 0.000 0.433 346 Q N -0.439 119.210 119.800 -0.252 0.000 2.230 346 Q HA -0.056 4.287 4.340 0.005 0.000 0.202 346 Q C 1.955 177.933 176.000 -0.037 0.000 0.963 346 Q CA 1.621 57.352 55.803 -0.119 0.000 0.866 346 Q CB -0.285 28.383 28.738 -0.117 0.000 0.931 346 Q HN 0.621 nan 8.270 nan 0.000 0.452 347 T N -3.180 111.361 114.554 -0.022 0.000 3.085 347 T HA -0.042 4.311 4.350 0.005 0.000 0.263 347 T C 0.421 175.320 174.700 0.332 0.000 1.127 347 T CA -0.097 62.075 62.100 0.121 0.000 1.103 347 T CB -0.038 68.930 68.868 0.166 0.000 0.921 347 T HN -0.005 nan 8.240 nan 0.000 0.510 348 W N 1.791 123.086 121.300 -0.008 0.000 2.332 348 W HA 0.577 5.241 4.660 0.005 0.000 0.351 348 W C 0.702 177.234 176.519 0.023 0.000 1.195 348 W CA -2.017 55.328 57.345 0.001 0.000 1.334 348 W CB -0.590 28.859 29.460 -0.019 0.000 1.206 348 W HN 0.121 nan 8.180 nan 0.000 0.637 349 N N 1.583 120.442 118.700 0.265 0.000 2.667 349 N HA -0.287 4.456 4.740 0.005 0.000 0.263 349 N C -0.887 174.723 175.510 0.167 0.000 1.038 349 N CA 1.226 54.388 53.050 0.186 0.000 0.749 349 N CB -0.610 37.981 38.487 0.173 0.000 0.892 349 N HN 0.566 nan 8.380 nan 0.000 0.546 350 R N -2.303 118.306 120.500 0.181 0.000 2.690 350 R HA 0.671 5.014 4.340 0.005 0.000 0.269 350 R C -1.438 174.983 176.300 0.201 0.000 1.037 350 R CA -0.974 55.230 56.100 0.173 0.000 0.877 350 R CB 0.539 30.939 30.300 0.167 0.000 1.255 350 R HN -0.037 nan 8.270 nan 0.000 0.467 351 T N 2.090 116.741 114.554 0.161 0.000 2.807 351 T HA 0.718 5.072 4.350 0.005 0.000 0.279 351 T C -1.024 173.781 174.700 0.174 0.000 0.993 351 T CA -0.566 61.598 62.100 0.106 0.000 0.970 351 T CB 0.571 69.451 68.868 0.019 0.000 0.950 351 T HN 0.488 nan 8.240 nan 0.000 0.441 352 F N -0.500 119.458 119.950 0.013 0.000 2.692 352 F HA 0.763 5.292 4.527 0.005 0.000 0.320 352 F C -0.616 175.182 175.800 -0.003 0.000 1.123 352 F CA -1.386 56.619 58.000 0.008 0.000 0.961 352 F CB 1.166 40.177 39.000 0.018 0.000 1.383 352 F HN 0.145 nan 8.300 nan 0.000 0.483 353 E N 1.577 121.850 120.200 0.121 0.000 2.044 353 E HA 0.382 4.735 4.350 0.005 0.000 0.282 353 E C 0.076 176.716 176.600 0.066 0.000 1.031 353 E CA -0.105 56.290 56.400 -0.008 0.000 0.824 353 E CB 1.168 30.896 29.700 0.047 0.000 1.076 353 E HN 0.924 nan 8.360 nan 0.000 0.395 354 G N 1.728 110.429 108.800 -0.165 0.000 2.537 354 G HA2 0.158 4.121 3.960 0.005 0.000 0.297 354 G HA3 0.158 4.121 3.960 0.005 0.000 0.297 354 G C 0.879 175.731 174.900 -0.080 0.000 1.310 354 G CA -0.561 44.523 45.100 -0.026 0.000 1.027 354 G HN 0.495 nan 8.290 nan 0.000 0.505 355 I N -0.096 120.361 120.570 -0.189 0.000 2.700 355 I HA 0.011 4.184 4.170 0.005 0.000 0.261 355 I C 2.203 178.206 176.117 -0.189 0.000 1.219 355 I CA 1.604 62.684 61.300 -0.368 0.000 1.463 355 I CB 0.111 37.434 38.000 -1.128 0.000 1.092 355 I HN 0.379 nan 8.210 nan 0.000 0.452 356 A N -1.021 121.633 122.820 -0.276 0.000 2.508 356 A HA 0.740 5.064 4.320 0.005 0.000 0.257 356 A C 0.902 178.299 177.584 -0.313 0.000 1.226 356 A CA 0.349 52.131 52.037 -0.426 0.000 0.947 356 A CB -0.317 18.138 19.000 -0.908 0.000 1.079 356 A HN 0.545 nan 8.150 nan 0.000 0.531 357 G N -0.881 107.781 108.800 -0.230 0.000 2.278 357 G HA2 0.121 4.084 3.960 0.005 0.000 0.265 357 G HA3 0.121 4.084 3.960 0.005 0.000 0.265 357 G C -1.317 173.446 174.900 -0.229 0.000 1.329 357 G CA -0.909 44.072 45.100 -0.198 0.000 1.017 357 G HN 0.185 nan 8.290 nan 0.000 0.472 358 Q N -0.528 119.141 119.800 -0.218 0.000 2.392 358 Q HA 0.477 4.820 4.340 0.005 0.000 0.262 358 Q C -0.330 175.463 176.000 -0.344 0.000 1.003 358 Q CA 0.193 55.841 55.803 -0.257 0.000 0.888 358 Q CB 1.846 30.472 28.738 -0.188 0.000 1.260 358 Q HN 0.572 nan 8.270 nan 0.000 0.435 359 V N 1.558 121.165 119.914 -0.512 0.000 2.623 359 V HA 0.297 4.420 4.120 0.005 0.000 0.304 359 V C -0.668 175.214 176.094 -0.354 0.000 1.054 359 V CA -0.619 61.353 62.300 -0.546 0.000 0.882 359 V CB 2.189 33.406 31.823 -1.011 0.000 1.002 359 V HN 0.694 nan 8.190 nan 0.000 0.424 360 S N 5.236 120.881 115.700 -0.092 0.000 2.519 360 S HA 0.742 5.215 4.470 0.005 0.000 0.309 360 S C -0.578 174.126 174.600 0.174 0.000 1.100 360 S CA -0.390 57.870 58.200 0.100 0.000 1.059 360 S CB 1.447 64.751 63.200 0.175 0.000 1.008 360 S HN 0.516 nan 8.310 nan 0.000 0.478 361 I N 3.689 124.349 120.570 0.151 0.000 2.359 361 I HA 0.273 4.447 4.170 0.005 0.000 0.294 361 I C 0.370 176.462 176.117 -0.041 0.000 0.987 361 I CA -0.614 60.693 61.300 0.013 0.000 1.225 361 I CB 1.135 39.186 38.000 0.085 0.000 1.366 361 I HN 0.610 nan 8.210 nan 0.000 0.466 362 D N 5.399 125.579 120.400 -0.367 0.000 2.380 362 D HA 0.148 4.791 4.640 0.005 0.000 0.254 362 D C 1.033 177.230 176.300 -0.172 0.000 1.288 362 D CA -0.341 53.450 54.000 -0.348 0.000 1.008 362 D CB 0.686 41.013 40.800 -0.789 0.000 1.099 362 D HN 0.519 nan 8.370 nan 0.000 0.537 363 A N -0.459 122.317 122.820 -0.073 0.000 2.209 363 A HA -0.108 4.215 4.320 0.005 0.000 0.212 363 A C 1.606 179.136 177.584 -0.090 0.000 1.158 363 A CA 0.998 53.045 52.037 0.018 0.000 0.742 363 A CB -1.009 18.032 19.000 0.068 0.000 0.790 363 A HN 0.603 nan 8.150 nan 0.000 0.472 364 N N -1.063 117.404 118.700 -0.387 0.000 2.203 364 N HA 0.257 5.000 4.740 0.005 0.000 0.207 364 N C 0.828 175.445 175.510 -1.488 0.000 1.130 364 N CA 0.917 53.572 53.050 -0.658 0.000 0.861 364 N CB 0.219 38.465 38.487 -0.402 0.000 1.005 364 N HN 0.422 nan 8.380 nan 0.000 0.507 365 G N 0.302 108.125 108.800 -1.629 0.000 2.137 365 G HA2 -0.205 3.758 3.960 0.005 0.000 0.237 365 G HA3 -0.205 3.758 3.960 0.005 0.000 0.237 365 G C -1.007 173.398 174.900 -0.825 0.000 1.002 365 G CA 0.093 43.992 45.100 -2.002 0.000 0.702 365 G HN 0.393 nan 8.290 nan 0.000 0.515 366 D N -0.373 119.661 120.400 -0.610 0.000 2.391 366 D HA 0.414 5.057 4.640 0.005 0.000 0.245 366 D C 0.595 176.660 176.300 -0.390 0.000 1.069 366 D CA -0.629 53.117 54.000 -0.422 0.000 0.831 366 D CB 1.304 41.873 40.800 -0.386 0.000 1.204 366 D HN 0.417 nan 8.370 nan 0.000 0.503 367 R N 2.330 122.671 120.500 -0.265 0.000 2.537 367 R HA 0.068 4.411 4.340 0.005 0.000 0.280 367 R C -0.588 175.584 176.300 -0.212 0.000 1.058 367 R CA -0.087 55.893 56.100 -0.199 0.000 1.057 367 R CB 0.263 30.490 30.300 -0.121 0.000 0.973 367 R HN 0.362 nan 8.270 nan 0.000 0.438 368 Y N 1.683 121.942 120.300 -0.069 0.000 2.425 368 Y HA 0.231 4.784 4.550 0.005 0.000 0.331 368 Y C 1.207 177.068 175.900 -0.065 0.000 1.157 368 Y CA 0.773 58.853 58.100 -0.034 0.000 1.372 368 Y CB 1.315 39.755 38.460 -0.034 0.000 1.253 368 Y HN 0.733 nan 8.280 nan 0.000 0.536 369 G N 2.304 111.193 108.800 0.148 0.000 2.400 369 G HA2 0.431 4.394 3.960 0.005 0.000 0.333 369 G HA3 0.431 4.394 3.960 0.005 0.000 0.333 369 G C -1.431 173.362 174.900 -0.178 0.000 1.143 369 G CA -0.746 44.261 45.100 -0.155 0.000 0.914 369 G HN 0.496 nan 8.290 nan 0.000 0.480 370 D N 0.189 120.314 120.400 -0.458 0.000 2.256 370 D HA 0.576 5.219 4.640 0.005 0.000 0.246 370 D C -0.766 175.228 176.300 -0.509 0.000 1.042 370 D CA 0.158 54.001 54.000 -0.263 0.000 0.841 370 D CB 1.972 42.685 40.800 -0.145 0.000 1.223 370 D HN 0.173 nan 8.370 nan 0.000 0.470 371 F N -0.048 119.882 119.950 -0.033 0.000 2.593 371 F HA 0.500 5.030 4.527 0.004 0.000 0.320 371 F C 0.548 176.314 175.800 -0.057 0.000 1.060 371 F CA -0.739 57.248 58.000 -0.022 0.000 0.940 371 F CB 1.949 40.968 39.000 0.032 0.000 1.268 371 F HN -0.000 nan 8.300 nan 0.000 0.475 372 S N 0.593 116.383 115.700 0.150 0.000 2.566 372 S HA 0.741 5.214 4.470 0.005 0.000 0.298 372 S C -1.186 173.474 174.600 0.101 0.000 1.083 372 S CA -0.754 57.486 58.200 0.066 0.000 0.978 372 S CB 2.222 65.421 63.200 -0.002 0.000 1.073 372 S HN 0.301 nan 8.310 nan 0.000 0.491 373 V N 3.129 123.107 119.914 0.106 0.000 2.384 373 V HA 0.471 4.594 4.120 0.005 0.000 0.287 373 V C -0.548 175.567 176.094 0.035 0.000 1.020 373 V CA -0.499 61.884 62.300 0.138 0.000 0.850 373 V CB 1.065 33.050 31.823 0.270 0.000 0.987 373 V HN 0.732 nan 8.190 nan 0.000 0.436 374 I N 4.447 124.999 120.570 -0.030 0.000 2.331 374 I HA 0.755 4.928 4.170 0.005 0.000 0.292 374 I C 0.396 176.505 176.117 -0.013 0.000 0.998 374 I CA -0.009 61.208 61.300 -0.140 0.000 1.267 374 I CB 1.527 39.327 38.000 -0.333 0.000 1.386 374 I HN 0.722 nan 8.210 nan 0.000 0.476 375 A N 6.630 129.462 122.820 0.020 0.000 2.527 375 A HA 0.695 5.018 4.320 0.005 0.000 0.293 375 A C -0.724 176.916 177.584 0.094 0.000 1.117 375 A CA -0.781 51.291 52.037 0.058 0.000 0.723 375 A CB 1.702 20.741 19.000 0.065 0.000 1.313 375 A HN 0.734 nan 8.150 nan 0.000 0.411 376 M N 2.262 121.923 119.600 0.102 0.000 2.220 376 M HA 0.183 4.666 4.480 0.005 0.000 0.343 376 M C 1.116 177.471 176.300 0.092 0.000 1.470 376 M CA 0.388 55.760 55.300 0.119 0.000 1.161 376 M CB 0.474 33.132 32.600 0.098 0.000 1.737 376 M HN 0.872 nan 8.290 nan 0.000 0.464 377 T N 0.045 114.661 114.554 0.103 0.000 3.067 377 T HA 0.104 4.457 4.350 0.005 0.000 0.257 377 T C 0.280 175.024 174.700 0.074 0.000 1.105 377 T CA 0.139 62.291 62.100 0.087 0.000 1.104 377 T CB 0.065 68.989 68.868 0.094 0.000 0.925 377 T HN 0.688 nan 8.240 nan 0.000 0.498 378 D N 0.834 121.279 120.400 0.075 0.000 2.375 378 D HA 0.216 4.859 4.640 0.005 0.000 0.241 378 D C 0.845 177.168 176.300 0.039 0.000 1.361 378 D CA -0.309 53.726 54.000 0.058 0.000 0.995 378 D CB 2.191 43.031 40.800 0.068 0.000 1.312 378 D HN -0.021 nan 8.370 nan 0.000 0.576 379 V N 3.331 123.251 119.914 0.009 0.000 2.626 379 V HA -0.157 3.967 4.120 0.005 0.000 0.252 379 V C 2.305 178.358 176.094 -0.069 0.000 1.067 379 V CA 1.255 63.528 62.300 -0.046 0.000 1.081 379 V CB -0.319 31.477 31.823 -0.046 0.000 0.686 379 V HN 0.550 nan 8.190 nan 0.000 0.468 380 E N 0.929 121.121 120.200 -0.013 0.000 2.017 380 E HA -0.205 4.148 4.350 0.005 0.000 0.193 380 E C 2.400 179.007 176.600 0.012 0.000 0.997 380 E CA 1.557 57.961 56.400 0.008 0.000 0.804 380 E CB -0.302 29.420 29.700 0.037 0.000 0.757 380 E HN 0.588 nan 8.360 nan 0.000 0.448 381 A N 0.022 122.870 122.820 0.047 0.000 1.929 381 A HA 0.068 4.391 4.320 0.005 0.000 0.216 381 A C 1.821 179.494 177.584 0.148 0.000 1.176 381 A CA 1.515 53.611 52.037 0.100 0.000 0.628 381 A CB -0.342 18.724 19.000 0.110 0.000 0.816 381 A HN 0.427 nan 8.150 nan 0.000 0.444 382 G N -1.610 107.243 108.800 0.088 0.000 2.140 382 G HA2 -0.165 3.799 3.960 0.005 0.000 0.211 382 G HA3 -0.165 3.799 3.960 0.005 0.000 0.211 382 G C 0.186 175.328 174.900 0.404 0.000 1.013 382 G CA 0.203 45.388 45.100 0.141 0.000 0.705 382 G HN 0.599 nan 8.290 nan 0.000 0.508 383 T N 1.148 115.845 114.554 0.239 0.000 2.814 383 T HA 0.476 4.829 4.350 0.005 0.000 0.297 383 T C 0.360 175.197 174.700 0.228 0.000 0.956 383 T CA 0.447 62.679 62.100 0.220 0.000 1.123 383 T CB 1.040 69.998 68.868 0.151 0.000 0.902 383 T HN 0.448 nan 8.240 nan 0.000 0.528 384 Q N 2.650 122.614 119.800 0.273 0.000 2.331 384 Q HA 0.498 4.842 4.340 0.005 0.000 0.267 384 Q C -0.381 175.845 176.000 0.375 0.000 1.006 384 Q CA -0.649 55.331 55.803 0.295 0.000 0.818 384 Q CB 2.180 31.127 28.738 0.347 0.000 1.276 384 Q HN 0.644 nan 8.270 nan 0.000 0.450 385 E N 0.670 121.011 120.200 0.235 0.000 2.445 385 E HA 0.467 4.820 4.350 0.005 0.000 0.273 385 E C -1.124 175.501 176.600 0.043 0.000 0.961 385 E CA -1.002 55.544 56.400 0.244 0.000 0.807 385 E CB 1.964 31.777 29.700 0.188 0.000 1.362 385 E HN 0.185 nan 8.360 nan 0.000 0.453 386 V N 2.594 122.533 119.914 0.042 0.000 2.455 386 V HA 0.079 4.202 4.120 0.005 0.000 0.273 386 V C 1.033 177.142 176.094 0.026 0.000 1.045 386 V CA 0.271 62.557 62.300 -0.024 0.000 0.976 386 V CB 0.422 32.247 31.823 0.002 0.000 0.993 386 V HN 0.629 nan 8.190 nan 0.000 0.475 387 I N 1.955 122.545 120.570 0.033 0.000 3.854 387 I HA 0.633 4.806 4.170 0.005 0.000 0.312 387 I C 0.765 176.883 176.117 0.003 0.000 1.273 387 I CA 0.354 61.681 61.300 0.045 0.000 1.298 387 I CB 0.567 38.620 38.000 0.088 0.000 1.071 387 I HN 0.618 nan 8.210 nan 0.000 0.428 388 G N 0.598 109.386 108.800 -0.020 0.000 2.632 388 G HA2 0.444 4.407 3.960 0.005 0.000 0.292 388 G HA3 0.444 4.407 3.960 0.005 0.000 0.292 388 G C -2.263 172.510 174.900 -0.212 0.000 1.465 388 G CA -0.499 44.478 45.100 -0.205 0.000 0.824 388 G HN 0.072 nan 8.290 nan 0.000 0.509 389 D N -0.860 119.260 120.400 -0.466 0.000 2.477 389 D HA 0.503 5.146 4.640 0.005 0.000 0.234 389 D C -1.585 174.399 176.300 -0.526 0.000 1.048 389 D CA -0.277 53.463 54.000 -0.434 0.000 0.959 389 D CB 2.920 43.356 40.800 -0.606 0.000 1.408 389 D HN 0.330 nan 8.370 nan 0.000 0.496 390 Y N 0.578 120.569 120.300 -0.515 0.000 2.406 390 Y HA 0.458 5.011 4.550 0.005 0.000 0.340 390 Y C -1.639 173.961 175.900 -0.501 0.000 0.975 390 Y CA -0.994 56.928 58.100 -0.295 0.000 1.056 390 Y CB 1.008 39.555 38.460 0.146 0.000 1.210 390 Y HN 0.187 nan 8.280 nan 0.000 0.448 391 F N 5.085 124.755 119.950 -0.468 0.000 2.361 391 F HA 0.407 4.938 4.527 0.006 0.000 0.364 391 F C 1.239 176.687 175.800 -0.587 0.000 1.117 391 F CA -0.291 57.484 58.000 -0.375 0.000 1.071 391 F CB 1.585 40.411 39.000 -0.289 0.000 1.188 391 F HN 0.784 nan 8.300 nan 0.000 0.464 392 G N 2.827 111.531 108.800 -0.160 0.000 2.491 392 G HA2 -0.278 3.685 3.960 0.005 0.000 0.218 392 G HA3 -0.278 3.685 3.960 0.005 0.000 0.218 392 G C 1.685 176.526 174.900 -0.098 0.000 1.180 392 G CA 0.766 45.876 45.100 0.016 0.000 0.774 392 G HN 0.585 nan 8.290 nan 0.000 0.562 393 K N 0.370 120.548 120.400 -0.371 0.000 2.026 393 K HA -0.100 4.223 4.320 0.005 0.000 0.208 393 K C 2.482 178.819 176.600 -0.438 0.000 1.048 393 K CA 1.540 57.288 56.287 -0.898 0.000 0.929 393 K CB -0.143 31.852 32.500 -0.842 0.000 0.713 393 K HN 0.427 nan 8.250 nan 0.000 0.439 394 E N -0.973 119.061 120.200 -0.276 0.000 2.204 394 E HA -0.059 4.294 4.350 0.005 0.000 0.194 394 E C 0.862 177.380 176.600 -0.137 0.000 0.989 394 E CA 0.608 56.898 56.400 -0.182 0.000 0.824 394 E CB 0.013 29.628 29.700 -0.143 0.000 0.756 394 E HN 0.581 nan 8.360 nan 0.000 0.477 395 G N 2.430 111.106 108.800 -0.206 0.000 2.221 395 G HA2 -0.340 3.623 3.960 0.005 0.000 0.265 395 G HA3 -0.340 3.623 3.960 0.005 0.000 0.265 395 G C 0.019 174.908 174.900 -0.018 0.000 1.041 395 G CA 0.735 45.777 45.100 -0.097 0.000 0.807 395 G HN 0.355 nan 8.290 nan 0.000 0.502 396 R N -1.529 118.865 120.500 -0.177 0.000 2.621 396 R HA 0.778 5.121 4.340 0.005 0.000 0.292 396 R C -1.001 175.386 176.300 0.146 0.000 0.969 396 R CA -1.285 54.861 56.100 0.077 0.000 0.887 396 R CB 1.418 31.758 30.300 0.067 0.000 1.180 396 R HN 0.349 nan 8.270 nan 0.000 0.450 397 F N 2.879 122.964 119.950 0.225 0.000 2.421 397 F HA 0.386 4.916 4.527 0.005 0.000 0.337 397 F C -0.922 174.898 175.800 0.034 0.000 1.105 397 F CA -0.477 57.635 58.000 0.187 0.000 1.049 397 F CB 1.526 40.607 39.000 0.135 0.000 1.139 397 F HN 0.767 nan 8.300 nan 0.000 0.479 398 E N 6.343 125.992 120.200 -0.918 0.000 2.291 398 E HA 0.320 4.673 4.350 0.005 0.000 0.276 398 E C -1.409 174.735 176.600 -0.760 0.000 0.896 398 E CA -1.139 54.909 56.400 -0.587 0.000 0.774 398 E CB 1.511 31.112 29.700 -0.166 0.000 1.227 398 E HN 0.393 nan 8.360 nan 0.000 0.413 399 M N 2.303 121.592 119.600 -0.518 0.000 2.245 399 M HA 0.213 4.696 4.480 0.005 0.000 0.344 399 M C 0.457 176.659 176.300 -0.165 0.000 1.170 399 M CA 0.305 55.426 55.300 -0.298 0.000 1.135 399 M CB 0.035 32.582 32.600 -0.089 0.000 1.574 399 M HN 0.586 nan 8.290 nan 0.000 0.452 400 R N 1.913 122.349 120.500 -0.106 0.000 2.539 400 R HA 0.370 4.713 4.340 0.005 0.000 0.275 400 R C -1.797 174.495 176.300 -0.014 0.000 1.077 400 R CA -1.282 54.790 56.100 -0.047 0.000 1.097 400 R CB -0.208 30.079 30.300 -0.021 0.000 1.018 400 R HN 0.463 nan 8.270 nan 0.000 0.483 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.105 63.100 0.007 0.000 0.800 401 P CB 0.000 31.703 31.700 0.005 0.000 0.726