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 3p0x_1_D DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSGWQVAADA NTASAMYPDQ DATA SEQUENCE SLYPANAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEAGF DATA SEQUENCE GGPLDAFEIM KAYIEAGAAG VHFEDQLASE KKCGHLGGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKHQRE VGTGYFDAVS DATA SEQUENCE LAITGGQSST TAMKESTETA QFKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.244 176.300 -0.093 0.000 2.045 3 D CA 0.000 54.018 54.000 0.030 0.000 0.868 3 D CB 0.000 40.824 40.800 0.041 0.000 0.688 4 F N 0.170 120.153 119.950 0.055 0.000 2.512 4 F HA 0.257 4.784 4.527 -0.000 0.000 0.296 4 F C 2.108 177.874 175.800 -0.058 0.000 1.110 4 F CA 0.780 58.725 58.000 -0.092 0.000 1.446 4 F CB 0.099 38.906 39.000 -0.322 0.000 1.092 4 F HN 0.346 nan 8.300 nan 0.000 0.554 5 Y N -0.224 120.205 120.300 0.215 0.000 2.293 5 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 5 Y C 2.717 178.686 175.900 0.115 0.000 1.137 5 Y CA 1.327 59.545 58.100 0.196 0.000 1.202 5 Y CB -0.679 37.875 38.460 0.156 0.000 0.990 5 Y HN 0.051 nan 8.280 nan 0.000 0.537 6 S N -0.408 115.414 115.700 0.203 0.000 2.461 6 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 6 S C 1.661 176.305 174.600 0.073 0.000 1.005 6 S CA 0.700 58.966 58.200 0.110 0.000 0.942 6 S CB -0.717 62.521 63.200 0.063 0.000 0.776 6 S HN 0.472 nan 8.310 nan 0.000 0.514 7 L N 0.130 121.390 121.223 0.061 0.000 2.313 7 L HA 0.340 4.680 4.340 -0.000 0.000 0.214 7 L C 0.384 177.304 176.870 0.082 0.000 1.119 7 L CA 0.699 55.569 54.840 0.050 0.000 0.809 7 L CB -0.275 41.802 42.059 0.030 0.000 0.933 7 L HN 0.292 nan 8.230 nan 0.000 0.449 8 I N -0.057 120.578 120.570 0.108 0.000 2.697 8 I HA 0.177 4.347 4.170 -0.000 0.000 0.279 8 I C -1.711 174.480 176.117 0.123 0.000 1.171 8 I CA -1.383 59.989 61.300 0.121 0.000 1.135 8 I CB 1.068 39.166 38.000 0.163 0.000 1.445 8 I HN -0.176 nan 8.210 nan 0.000 0.541 9 P HA -0.167 nan 4.420 nan 0.000 0.218 9 P C 1.372 178.720 177.300 0.080 0.000 1.146 9 P CA 1.259 64.413 63.100 0.090 0.000 0.813 9 P CB 0.104 31.842 31.700 0.063 0.000 0.778 10 S N -1.685 114.053 115.700 0.065 0.000 2.528 10 S HA 0.267 4.737 4.470 -0.000 0.000 0.219 10 S C 1.149 175.758 174.600 0.014 0.000 0.985 10 S CA -0.080 58.144 58.200 0.039 0.000 0.914 10 S CB -0.755 62.464 63.200 0.032 0.000 0.776 10 S HN 0.141 nan 8.310 nan 0.000 0.526 11 A N 4.268 127.099 122.820 0.018 0.000 2.492 11 A HA 0.494 4.814 4.320 -0.000 0.000 0.254 11 A C -1.793 175.785 177.584 -0.011 0.000 1.091 11 A CA -1.204 50.778 52.037 -0.091 0.000 0.768 11 A CB -0.265 18.655 19.000 -0.133 0.000 1.028 11 A HN 0.356 nan 8.150 nan 0.000 0.498 12 P HA 0.390 nan 4.420 nan 0.000 0.276 12 P C 0.085 177.415 177.300 0.049 0.000 1.252 12 P CA -0.433 62.664 63.100 -0.006 0.000 0.802 12 P CB 0.369 32.074 31.700 0.008 0.000 1.035 13 K N 0.370 120.799 120.400 0.048 0.000 2.530 13 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 13 K C 1.356 177.999 176.600 0.073 0.000 1.004 13 K CA 0.490 56.783 56.287 0.011 0.000 1.071 13 K CB -1.754 30.734 32.500 -0.021 0.000 0.876 13 K HN 0.966 nan 8.250 nan 0.000 0.487 14 G N 0.989 109.847 108.800 0.096 0.000 2.162 14 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 14 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 14 G C 1.263 176.250 174.900 0.145 0.000 0.976 14 G CA 1.103 46.301 45.100 0.163 0.000 0.655 14 G HN 1.142 nan 8.290 nan 0.000 0.533 15 R N 0.242 120.695 120.500 -0.078 0.000 2.096 15 R HA 0.015 4.355 4.340 -0.000 0.000 0.240 15 R C 1.613 177.446 176.300 -0.778 0.000 1.139 15 R CA 2.149 57.756 56.100 -0.822 0.000 0.952 15 R CB -0.676 28.848 30.300 -1.292 0.000 0.854 15 R HN 0.494 nan 8.270 nan 0.000 0.436 16 F N 0.935 120.823 119.950 -0.104 0.000 2.668 16 F HA 0.291 4.818 4.527 -0.000 0.000 0.297 16 F C -0.205 175.617 175.800 0.035 0.000 1.124 16 F CA -1.109 56.819 58.000 -0.119 0.000 1.353 16 F CB -0.259 38.567 39.000 -0.290 0.000 0.992 16 F HN -0.161 nan 8.300 nan 0.000 0.524 17 D N 0.655 121.189 120.400 0.223 0.000 2.487 17 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 17 D C 1.461 177.855 176.300 0.156 0.000 1.154 17 D CA 1.336 55.453 54.000 0.195 0.000 0.876 17 D CB 0.786 41.699 40.800 0.190 0.000 1.161 17 D HN 0.492 nan 8.370 nan 0.000 0.478 18 G N 2.333 111.201 108.800 0.113 0.000 2.168 18 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 18 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 18 G C 0.280 175.186 174.900 0.011 0.000 0.977 18 G CA -0.288 44.855 45.100 0.071 0.000 0.659 18 G HN 0.464 nan 8.290 nan 0.000 0.533 19 I N 1.436 122.017 120.570 0.018 0.000 2.315 19 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 19 I C 0.561 176.589 176.117 -0.147 0.000 1.006 19 I CA -0.852 60.414 61.300 -0.055 0.000 1.265 19 I CB 0.998 39.015 38.000 0.028 0.000 1.387 19 I HN 0.191 nan 8.210 nan 0.000 0.475 20 E N 6.317 126.370 120.200 -0.246 0.000 2.242 20 E HA 0.545 4.895 4.350 -0.000 0.000 0.275 20 E C -0.484 176.015 176.600 -0.170 0.000 1.002 20 E CA -0.729 55.528 56.400 -0.238 0.000 0.841 20 E CB 1.766 31.270 29.700 -0.327 0.000 1.109 20 E HN 0.387 nan 8.360 nan 0.000 0.394 21 R N 0.712 121.106 120.500 -0.176 0.000 2.628 21 R HA 0.371 4.711 4.340 -0.000 0.000 0.288 21 R C 0.050 176.283 176.300 -0.112 0.000 0.980 21 R CA -0.413 55.534 56.100 -0.255 0.000 0.891 21 R CB 1.655 31.484 30.300 -0.786 0.000 1.188 21 R HN 0.621 nan 8.270 nan 0.000 0.450 22 A N 2.235 125.062 122.820 0.012 0.000 2.014 22 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 22 A C 0.647 178.275 177.584 0.074 0.000 1.163 22 A CA 0.931 53.007 52.037 0.065 0.000 0.652 22 A CB -0.432 18.614 19.000 0.076 0.000 0.808 22 A HN 0.734 nan 8.150 nan 0.000 0.449 23 H N -0.708 118.393 119.070 0.051 0.000 2.544 23 H HA 0.563 5.119 4.556 -0.000 0.000 0.342 23 H C -0.172 175.271 175.328 0.191 0.000 1.185 23 H CA 0.091 56.189 56.048 0.085 0.000 1.264 23 H CB 0.289 30.094 29.762 0.071 0.000 1.607 23 H HN 0.132 nan 8.280 nan 0.000 0.550 24 T N -3.058 111.641 114.554 0.243 0.000 2.912 24 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 24 T C 1.435 176.202 174.700 0.112 0.000 0.989 24 T CA -0.340 61.862 62.100 0.171 0.000 0.995 24 T CB 1.341 70.244 68.868 0.058 0.000 1.077 24 T HN 0.740 nan 8.240 nan 0.000 0.531 25 A N 0.394 123.031 122.820 -0.305 0.000 1.933 25 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 25 A C 2.270 179.738 177.584 -0.193 0.000 1.175 25 A CA 1.143 52.837 52.037 -0.571 0.000 0.628 25 A CB -0.859 17.661 19.000 -0.799 0.000 0.814 25 A HN 0.870 nan 8.150 nan 0.000 0.444 26 E N 0.574 120.708 120.200 -0.109 0.000 2.110 26 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 26 E C 1.478 178.075 176.600 -0.005 0.000 0.988 26 E CA 1.312 57.683 56.400 -0.048 0.000 0.804 26 E CB -0.438 29.243 29.700 -0.032 0.000 0.745 26 E HN 0.580 nan 8.360 nan 0.000 0.458 27 D N 0.386 120.808 120.400 0.036 0.000 2.104 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 27 D C 2.163 178.492 176.300 0.049 0.000 0.994 27 D CA 0.857 54.890 54.000 0.055 0.000 0.830 27 D CB -0.292 40.573 40.800 0.108 0.000 0.959 27 D HN 0.025 nan 8.370 nan 0.000 0.452 28 V N 1.393 121.359 119.914 0.086 0.000 2.237 28 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 28 V C 2.827 178.942 176.094 0.035 0.000 1.046 28 V CA 2.882 65.228 62.300 0.077 0.000 1.007 28 V CB -1.066 30.833 31.823 0.127 0.000 0.638 28 V HN 0.333 nan 8.190 nan 0.000 0.445 29 K N 0.172 120.576 120.400 0.006 0.000 2.113 29 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 29 K C 2.221 178.826 176.600 0.008 0.000 1.047 29 K CA 2.277 58.565 56.287 0.001 0.000 0.928 29 K CB -0.838 31.651 32.500 -0.020 0.000 0.716 29 K HN 0.543 nan 8.250 nan 0.000 0.446 30 R N -0.615 119.889 120.500 0.007 0.000 2.148 30 R HA 0.161 4.500 4.340 -0.000 0.000 0.223 30 R C 1.725 178.032 176.300 0.011 0.000 1.088 30 R CA 0.907 57.011 56.100 0.006 0.000 0.985 30 R CB -0.115 30.185 30.300 0.001 0.000 0.880 30 R HN 0.450 nan 8.270 nan 0.000 0.451 31 L N 0.659 121.893 121.223 0.019 0.000 2.667 31 L HA 0.191 4.530 4.340 -0.000 0.000 0.232 31 L C 1.460 178.365 176.870 0.059 0.000 1.138 31 L CA -0.043 54.814 54.840 0.028 0.000 0.921 31 L CB 0.326 42.392 42.059 0.011 0.000 1.180 31 L HN 0.154 nan 8.230 nan 0.000 0.487 32 R N -0.409 120.123 120.500 0.053 0.000 2.432 32 R HA 0.434 4.774 4.340 -0.000 0.000 0.260 32 R C 0.624 176.958 176.300 0.057 0.000 0.935 32 R CA 0.339 56.478 56.100 0.065 0.000 1.080 32 R CB 0.347 30.685 30.300 0.063 0.000 1.155 32 R HN 0.023 nan 8.270 nan 0.000 0.531 33 G N 0.902 109.728 108.800 0.044 0.000 2.829 33 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.628 33 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.628 33 G C 0.242 175.159 174.900 0.027 0.000 1.412 33 G CA -0.123 44.998 45.100 0.036 0.000 0.864 33 G HN 0.382 nan 8.290 nan 0.000 0.544 34 S N -1.695 114.017 115.700 0.021 0.000 2.575 34 S HA 0.458 4.928 4.470 -0.000 0.000 0.215 34 S C 1.038 175.645 174.600 0.012 0.000 0.966 34 S CA 1.338 59.547 58.200 0.014 0.000 0.911 34 S CB -0.044 63.162 63.200 0.010 0.000 0.780 34 S HN 2.220 nan 8.310 nan 0.000 0.514 35 V N -1.054 118.868 119.914 0.014 0.000 2.960 35 V HA 0.648 4.768 4.120 -0.000 0.000 0.315 35 V C -0.706 175.392 176.094 0.007 0.000 1.087 35 V CA -1.207 61.096 62.300 0.006 0.000 0.982 35 V CB 1.719 33.542 31.823 0.000 0.000 1.039 35 V HN 0.272 nan 8.190 nan 0.000 0.437 36 E N 2.431 122.627 120.200 -0.006 0.000 2.130 36 E HA 0.587 4.937 4.350 -0.000 0.000 0.284 36 E C -1.080 175.487 176.600 -0.055 0.000 1.018 36 E CA -0.507 55.885 56.400 -0.014 0.000 0.817 36 E CB 0.964 30.656 29.700 -0.014 0.000 1.078 36 E HN 0.743 nan 8.360 nan 0.000 0.396 37 I N 4.528 125.046 120.570 -0.086 0.000 2.509 37 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 37 I C -0.076 175.775 176.117 -0.443 0.000 1.020 37 I CA -1.155 59.996 61.300 -0.247 0.000 1.088 37 I CB 1.670 39.520 38.000 -0.250 0.000 1.267 37 I HN 0.294 nan 8.210 nan 0.000 0.430 38 K N 4.889 124.992 120.400 -0.494 0.000 2.123 38 K HA 0.475 4.795 4.320 -0.000 0.000 0.259 38 K C -1.361 174.849 176.600 -0.650 0.000 0.960 38 K CA -0.632 55.413 56.287 -0.403 0.000 0.872 38 K CB 1.699 34.089 32.500 -0.184 0.000 1.079 38 K HN 0.391 nan 8.250 nan 0.000 0.440 39 Y N 0.576 120.871 120.300 -0.009 0.000 2.787 39 Y HA 0.157 4.707 4.550 -0.000 0.000 0.352 39 Y C 1.226 177.115 175.900 -0.018 0.000 1.027 39 Y CA -0.378 57.715 58.100 -0.011 0.000 1.219 39 Y CB 1.239 39.696 38.460 -0.004 0.000 1.110 39 Y HN 0.521 nan 8.280 nan 0.000 0.614 40 S N 0.921 116.643 115.700 0.037 0.000 2.356 40 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 40 S C 1.976 176.563 174.600 -0.021 0.000 1.032 40 S CA 1.238 59.431 58.200 -0.013 0.000 1.005 40 S CB -0.096 63.066 63.200 -0.063 0.000 0.867 40 S HN 0.660 nan 8.310 nan 0.000 0.449 41 L N 0.957 122.166 121.223 -0.025 0.000 2.201 41 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 41 L C 2.676 179.564 176.870 0.029 0.000 1.105 41 L CA 1.003 55.820 54.840 -0.038 0.000 0.775 41 L CB -0.662 41.388 42.059 -0.014 0.000 0.913 41 L HN 0.325 nan 8.230 nan 0.000 0.440 42 A N -0.120 122.739 122.820 0.066 0.000 1.872 42 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 42 A C 2.152 179.770 177.584 0.055 0.000 1.187 42 A CA 1.112 53.189 52.037 0.066 0.000 0.614 42 A CB -0.306 18.738 19.000 0.073 0.000 0.826 42 A HN 0.359 nan 8.150 nan 0.000 0.442 43 E N -0.511 119.726 120.200 0.061 0.000 2.033 43 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 43 E C 2.131 178.750 176.600 0.032 0.000 1.011 43 E CA 1.857 58.284 56.400 0.044 0.000 0.815 43 E CB -0.301 29.423 29.700 0.041 0.000 0.755 43 E HN 0.645 nan 8.360 nan 0.000 0.451 44 M N -0.059 119.552 119.600 0.018 0.000 2.080 44 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 44 M C 2.477 178.809 176.300 0.053 0.000 1.068 44 M CA 1.758 57.070 55.300 0.020 0.000 1.109 44 M CB -0.545 32.038 32.600 -0.027 0.000 1.342 44 M HN 0.222 nan 8.290 nan 0.000 0.405 45 G N -0.135 108.700 108.800 0.059 0.000 2.440 45 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 45 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 45 G C 1.619 176.566 174.900 0.079 0.000 1.154 45 G CA 1.102 46.252 45.100 0.082 0.000 0.767 45 G HN 0.554 nan 8.290 nan 0.000 0.552 46 A N 1.080 123.937 122.820 0.062 0.000 1.898 46 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 46 A C 2.309 179.954 177.584 0.103 0.000 1.181 46 A CA 1.874 53.949 52.037 0.063 0.000 0.620 46 A CB -0.399 18.615 19.000 0.024 0.000 0.819 46 A HN 0.345 nan 8.150 nan 0.000 0.442 47 N N -0.461 118.288 118.700 0.081 0.000 2.142 47 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 47 N C 1.835 177.452 175.510 0.179 0.000 1.023 47 N CA 1.443 54.562 53.050 0.116 0.000 0.852 47 N CB -0.476 38.049 38.487 0.063 0.000 0.998 47 N HN 0.618 nan 8.380 nan 0.000 0.424 48 R N 0.419 120.999 120.500 0.133 0.000 2.096 48 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 48 R C 2.005 178.393 176.300 0.147 0.000 1.127 48 R CA 0.861 57.038 56.100 0.128 0.000 0.968 48 R CB -0.321 30.044 30.300 0.108 0.000 0.861 48 R HN 0.097 nan 8.270 nan 0.000 0.440 49 L N 0.358 121.674 121.223 0.154 0.000 2.056 49 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 49 L C 2.002 179.002 176.870 0.217 0.000 1.078 49 L CA 1.758 56.688 54.840 0.148 0.000 0.749 49 L CB -0.823 41.296 42.059 0.100 0.000 0.901 49 L HN 0.367 nan 8.230 nan 0.000 0.433 50 W N 0.851 122.192 121.300 0.068 0.000 2.333 50 W HA -0.371 4.289 4.660 -0.000 0.000 0.316 50 W C 2.423 179.074 176.519 0.221 0.000 1.215 50 W CA 3.014 60.440 57.345 0.135 0.000 1.278 50 W CB -0.164 29.327 29.460 0.053 0.000 1.154 50 W HN 0.240 nan 8.180 nan 0.000 0.486 51 K N 0.758 121.296 120.400 0.229 0.000 2.057 51 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 51 K C 2.017 178.656 176.600 0.065 0.000 1.049 51 K CA 1.809 58.155 56.287 0.099 0.000 0.931 51 K CB -1.209 31.355 32.500 0.107 0.000 0.714 51 K HN 0.423 nan 8.250 nan 0.000 0.440 52 L N 0.425 121.693 121.223 0.076 0.000 2.056 52 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 52 L C 2.793 179.672 176.870 0.016 0.000 1.078 52 L CA 1.588 56.457 54.840 0.047 0.000 0.749 52 L CB -0.485 41.615 42.059 0.068 0.000 0.901 52 L HN 0.577 nan 8.230 nan 0.000 0.433 53 I N -3.525 117.039 120.570 -0.011 0.000 2.830 53 I HA -0.203 3.967 4.170 -0.000 0.000 0.263 53 I C 1.930 177.873 176.117 -0.289 0.000 1.230 53 I CA 1.357 62.593 61.300 -0.108 0.000 1.480 53 I CB -0.511 37.412 38.000 -0.128 0.000 1.095 53 I HN 0.227 nan 8.210 nan 0.000 0.455 54 H N 0.872 119.810 119.070 -0.219 0.000 2.525 54 H HA 0.167 4.723 4.556 -0.000 0.000 0.275 54 H C 1.726 176.982 175.328 -0.120 0.000 0.984 54 H CA 1.062 56.977 56.048 -0.222 0.000 1.264 54 H CB 0.330 29.890 29.762 -0.337 0.000 1.432 54 H HN 0.461 nan 8.280 nan 0.000 0.549 55 E N -0.032 120.176 120.200 0.014 0.000 2.244 55 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 55 E C 0.114 176.705 176.600 -0.016 0.000 0.939 55 E CA 0.075 56.477 56.400 0.003 0.000 0.884 55 E CB 0.671 30.374 29.700 0.006 0.000 0.850 55 E HN 0.317 nan 8.360 nan 0.000 0.481 56 E N 1.510 121.693 120.200 -0.027 0.000 2.349 56 E HA 0.003 4.353 4.350 -0.000 0.000 0.265 56 E C 0.349 176.930 176.600 -0.032 0.000 1.064 56 E CA -0.054 56.312 56.400 -0.057 0.000 0.886 56 E CB 0.739 30.384 29.700 -0.091 0.000 1.036 56 E HN 0.036 nan 8.360 nan 0.000 0.413 57 D N 0.759 121.133 120.400 -0.044 0.000 2.133 57 D HA -0.130 4.510 4.640 -0.000 0.000 0.192 57 D C 0.542 176.991 176.300 0.249 0.000 1.001 57 D CA 1.609 55.657 54.000 0.080 0.000 0.844 57 D CB -0.051 40.810 40.800 0.101 0.000 0.944 57 D HN 0.394 nan 8.370 nan 0.000 0.447 58 F N -3.172 116.780 119.950 0.002 0.000 2.708 58 F HA 0.436 4.963 4.527 -0.000 0.000 0.309 58 F C -1.421 174.395 175.800 0.027 0.000 1.120 58 F CA -1.432 56.579 58.000 0.019 0.000 0.978 58 F CB 0.913 39.921 39.000 0.014 0.000 1.283 58 F HN -0.382 nan 8.300 nan 0.000 0.439 59 V N 3.778 123.780 119.914 0.147 0.000 2.370 59 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 59 V C -0.745 175.410 176.094 0.102 0.000 1.029 59 V CA -0.534 61.825 62.300 0.099 0.000 0.870 59 V CB 1.156 33.120 31.823 0.235 0.000 0.984 59 V HN 0.851 nan 8.190 nan 0.000 0.451 60 N N 4.012 122.731 118.700 0.032 0.000 2.335 60 N HA 0.882 5.622 4.740 -0.000 0.000 0.304 60 N C -0.753 174.731 175.510 -0.043 0.000 1.135 60 N CA -0.624 52.421 53.050 -0.008 0.000 0.817 60 N CB 2.618 41.193 38.487 0.146 0.000 1.294 60 N HN 0.709 nan 8.380 nan 0.000 0.497 61 A N 0.445 123.213 122.820 -0.088 0.000 2.593 61 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 61 A C -1.486 176.132 177.584 0.058 0.000 1.126 61 A CA -0.775 51.277 52.037 0.025 0.000 0.695 61 A CB 1.104 20.173 19.000 0.114 0.000 1.290 61 A HN 0.563 nan 8.150 nan 0.000 0.414 62 L N 0.436 121.735 121.223 0.126 0.000 2.354 62 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 62 L C 0.793 177.819 176.870 0.261 0.000 1.005 62 L CA -1.000 53.929 54.840 0.148 0.000 0.819 62 L CB 2.126 44.245 42.059 0.099 0.000 1.311 62 L HN 0.910 nan 8.230 nan 0.000 0.423 63 G N 1.226 110.222 108.800 0.327 0.000 2.356 63 G HA2 0.461 4.421 3.960 -0.000 0.000 0.273 63 G HA3 0.461 4.421 3.960 -0.000 0.000 0.273 63 G C -0.204 174.838 174.900 0.237 0.000 1.213 63 G CA -0.116 45.219 45.100 0.391 0.000 0.955 63 G HN 0.695 nan 8.290 nan 0.000 0.454 64 A N 2.735 125.661 122.820 0.176 0.000 2.292 64 A HA 0.560 4.880 4.320 -0.000 0.000 0.319 64 A C 0.843 178.498 177.584 0.119 0.000 1.206 64 A CA -0.701 51.418 52.037 0.136 0.000 0.835 64 A CB 0.901 19.968 19.000 0.112 0.000 1.164 64 A HN 1.158 nan 8.150 nan 0.000 0.505 65 L N 1.358 122.657 121.223 0.125 0.000 2.640 65 L HA 0.378 4.718 4.340 -0.000 0.000 0.230 65 L C 0.568 177.483 176.870 0.074 0.000 1.123 65 L CA 0.390 55.297 54.840 0.112 0.000 0.900 65 L CB -1.118 41.034 42.059 0.156 0.000 1.146 65 L HN 0.608 nan 8.230 nan 0.000 0.484 66 S N -2.307 113.434 115.700 0.069 0.000 2.607 66 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 66 S C 0.838 175.468 174.600 0.050 0.000 1.148 66 S CA -0.280 57.950 58.200 0.049 0.000 0.833 66 S CB 0.945 64.170 63.200 0.042 0.000 1.130 66 S HN 0.128 nan 8.310 nan 0.000 0.470 67 G N 1.364 110.186 108.800 0.035 0.000 2.476 67 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 67 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 67 G C 1.066 175.986 174.900 0.033 0.000 1.164 67 G CA 1.180 46.299 45.100 0.031 0.000 0.768 67 G HN 0.843 nan 8.290 nan 0.000 0.560 68 N N -0.020 118.697 118.700 0.027 0.000 2.069 68 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 68 N C 2.399 177.947 175.510 0.064 0.000 1.031 68 N CA 1.083 54.153 53.050 0.034 0.000 0.852 68 N CB -0.164 38.341 38.487 0.029 0.000 1.018 68 N HN 0.414 nan 8.380 nan 0.000 0.423 69 Q N 0.457 120.300 119.800 0.070 0.000 2.096 69 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 69 Q C 2.228 178.287 176.000 0.099 0.000 0.982 69 Q CA 1.482 57.338 55.803 0.088 0.000 0.850 69 Q CB -0.127 28.666 28.738 0.092 0.000 0.901 69 Q HN 0.411 nan 8.270 nan 0.000 0.422 70 A N 0.907 123.784 122.820 0.094 0.000 1.933 70 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 70 A C 2.015 179.675 177.584 0.128 0.000 1.175 70 A CA 1.566 53.666 52.037 0.105 0.000 0.628 70 A CB -0.588 18.469 19.000 0.095 0.000 0.814 70 A HN 0.479 nan 8.150 nan 0.000 0.444 71 M N -0.966 118.709 119.600 0.125 0.000 2.117 71 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 71 M C 1.946 178.393 176.300 0.245 0.000 1.065 71 M CA 1.812 57.228 55.300 0.194 0.000 1.114 71 M CB -0.195 32.449 32.600 0.074 0.000 1.361 71 M HN 0.326 nan 8.290 nan 0.000 0.408 72 Q N 0.062 119.961 119.800 0.165 0.000 2.167 72 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 72 Q C 1.967 178.043 176.000 0.126 0.000 0.970 72 Q CA 1.614 57.513 55.803 0.159 0.000 0.855 72 Q CB -0.552 28.281 28.738 0.158 0.000 0.911 72 Q HN 0.660 nan 8.270 nan 0.000 0.438 73 M N -0.401 119.265 119.600 0.111 0.000 2.117 73 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 73 M C 2.178 178.505 176.300 0.045 0.000 1.065 73 M CA 1.155 56.503 55.300 0.079 0.000 1.114 73 M CB -0.210 32.444 32.600 0.089 0.000 1.361 73 M HN -0.036 nan 8.290 nan 0.000 0.408 74 V N -0.147 119.799 119.914 0.053 0.000 2.453 74 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 74 V C 2.342 178.321 176.094 -0.191 0.000 1.048 74 V CA 1.659 63.924 62.300 -0.059 0.000 1.049 74 V CB -0.804 31.004 31.823 -0.024 0.000 0.672 74 V HN 0.449 nan 8.190 nan 0.000 0.457 75 R N 0.489 120.944 120.500 -0.075 0.000 2.081 75 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 75 R C 2.217 178.488 176.300 -0.049 0.000 1.131 75 R CA 1.681 57.733 56.100 -0.080 0.000 0.960 75 R CB -0.423 29.970 30.300 0.155 0.000 0.856 75 R HN 0.485 nan 8.270 nan 0.000 0.436 76 A N -0.667 122.157 122.820 0.007 0.000 2.121 76 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 76 A C 1.455 179.024 177.584 -0.025 0.000 1.154 76 A CA 1.389 53.434 52.037 0.013 0.000 0.679 76 A CB -0.247 18.775 19.000 0.038 0.000 0.795 76 A HN 0.644 nan 8.150 nan 0.000 0.458 77 G N -2.191 106.572 108.800 -0.062 0.000 2.175 77 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.182 77 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.182 77 G C 0.035 174.897 174.900 -0.062 0.000 1.003 77 G CA -0.061 44.992 45.100 -0.079 0.000 0.666 77 G HN 0.358 nan 8.290 nan 0.000 0.506 78 L N 0.123 121.323 121.223 -0.038 0.000 2.452 78 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 78 L C 1.561 178.424 176.870 -0.012 0.000 1.188 78 L CA -0.065 54.766 54.840 -0.015 0.000 0.821 78 L CB 0.759 42.829 42.059 0.017 0.000 1.102 78 L HN 0.041 nan 8.230 nan 0.000 0.470 79 K N 1.346 121.752 120.400 0.010 0.000 2.355 79 K HA 0.376 4.696 4.320 -0.000 0.000 0.198 79 K C -0.074 176.577 176.600 0.085 0.000 1.039 79 K CA -0.034 56.267 56.287 0.024 0.000 1.075 79 K CB 1.066 33.571 32.500 0.009 0.000 0.870 79 K HN 0.704 nan 8.250 nan 0.000 0.540 80 A N 1.007 123.903 122.820 0.127 0.000 2.593 80 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 80 A C -1.449 176.257 177.584 0.203 0.000 1.126 80 A CA -0.727 51.431 52.037 0.202 0.000 0.695 80 A CB 1.268 20.483 19.000 0.357 0.000 1.290 80 A HN 0.078 nan 8.150 nan 0.000 0.414 81 I N 0.344 121.052 120.570 0.230 0.000 2.582 81 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 81 I C -1.331 174.960 176.117 0.290 0.000 1.066 81 I CA -0.554 60.877 61.300 0.218 0.000 1.053 81 I CB 2.094 40.184 38.000 0.150 0.000 1.241 81 I HN 0.726 nan 8.210 nan 0.000 0.421 82 Y N 6.424 126.820 120.300 0.160 0.000 2.361 82 Y HA 0.637 5.187 4.550 -0.000 0.000 0.332 82 Y C -1.228 174.734 175.900 0.103 0.000 1.101 82 Y CA -0.865 57.311 58.100 0.128 0.000 1.137 82 Y CB 1.482 40.010 38.460 0.114 0.000 1.207 82 Y HN 0.452 nan 8.280 nan 0.000 0.463 83 L N 6.273 127.084 121.223 -0.687 0.000 2.316 83 L HA 0.440 4.780 4.340 -0.000 0.000 0.280 83 L C -0.592 175.797 176.870 -0.801 0.000 1.006 83 L CA -0.395 54.149 54.840 -0.493 0.000 0.836 83 L CB 0.874 42.788 42.059 -0.241 0.000 1.221 83 L HN 0.720 nan 8.230 nan 0.000 0.418 84 S N 2.754 118.216 115.700 -0.398 0.000 2.489 84 S HA 0.331 4.801 4.470 -0.000 0.000 0.277 84 S C 1.275 175.969 174.600 0.156 0.000 1.230 84 S CA 0.037 58.241 58.200 0.006 0.000 1.053 84 S CB 1.572 64.997 63.200 0.376 0.000 0.955 84 S HN 0.842 nan 8.310 nan 0.000 0.488 85 G N 3.785 112.735 108.800 0.250 0.000 2.422 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 85 G C 1.034 176.144 174.900 0.351 0.000 1.140 85 G CA 0.373 45.663 45.100 0.317 0.000 0.775 85 G HN 0.879 nan 8.290 nan 0.000 0.545 86 W N 1.304 122.722 121.300 0.197 0.000 2.318 86 W HA -0.164 4.496 4.660 -0.000 0.000 0.313 86 W C 2.913 179.478 176.519 0.077 0.000 1.221 86 W CA 1.875 59.300 57.345 0.134 0.000 1.266 86 W CB 0.056 29.583 29.460 0.112 0.000 1.150 86 W HN 0.260 nan 8.180 nan 0.000 0.496 87 Q N -0.599 119.514 119.800 0.522 0.000 2.167 87 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 87 Q C 2.066 178.147 176.000 0.136 0.000 0.970 87 Q CA 1.745 57.776 55.803 0.381 0.000 0.855 87 Q CB -0.550 28.403 28.738 0.358 0.000 0.911 87 Q HN 0.256 nan 8.270 nan 0.000 0.438 88 V N 1.189 121.129 119.914 0.044 0.000 2.261 88 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 88 V C 2.367 178.323 176.094 -0.230 0.000 1.047 88 V CA 1.908 64.107 62.300 -0.168 0.000 1.015 88 V CB -1.041 30.565 31.823 -0.362 0.000 0.642 88 V HN 0.386 nan 8.190 nan 0.000 0.446 89 A N -0.001 122.749 122.820 -0.117 0.000 1.917 89 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 89 A C 2.398 179.950 177.584 -0.053 0.000 1.182 89 A CA 2.456 54.538 52.037 0.075 0.000 0.633 89 A CB -0.833 18.247 19.000 0.133 0.000 0.819 89 A HN 0.600 nan 8.150 nan 0.000 0.448 90 A N -1.772 120.937 122.820 -0.185 0.000 1.898 90 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 90 A C 1.587 179.163 177.584 -0.013 0.000 1.181 90 A CA 2.124 54.052 52.037 -0.182 0.000 0.620 90 A CB -0.148 18.715 19.000 -0.228 0.000 0.819 90 A HN 0.447 nan 8.150 nan 0.000 0.442 91 D N -3.984 116.430 120.400 0.023 0.000 2.682 91 D HA 0.367 5.007 4.640 -0.000 0.000 0.291 91 D C -0.222 176.084 176.300 0.010 0.000 1.585 91 D CA 0.673 54.698 54.000 0.041 0.000 0.845 91 D CB 0.500 41.378 40.800 0.129 0.000 1.323 91 D HN 0.297 nan 8.370 nan 0.000 0.438 92 A N 0.963 123.763 122.820 -0.033 0.000 3.214 92 A HA 0.399 4.719 4.320 -0.000 0.000 0.203 92 A C -0.454 177.056 177.584 -0.123 0.000 0.960 92 A CA -0.691 51.314 52.037 -0.052 0.000 1.113 92 A CB -0.641 18.349 19.000 -0.018 0.000 1.280 92 A HN 0.212 nan 8.150 nan 0.000 0.573 93 N N -1.660 116.962 118.700 -0.130 0.000 2.453 93 N HA 0.505 5.245 4.740 -0.000 0.000 0.290 93 N C 0.523 175.994 175.510 -0.066 0.000 1.250 93 N CA 0.032 52.981 53.050 -0.168 0.000 0.815 93 N CB 0.755 39.098 38.487 -0.240 0.000 1.381 93 N HN -0.043 nan 8.380 nan 0.000 0.510 94 T N -4.279 110.254 114.554 -0.034 0.000 3.194 94 T HA 0.237 4.587 4.350 -0.000 0.000 0.251 94 T C 1.101 175.821 174.700 0.034 0.000 1.132 94 T CA 0.226 62.322 62.100 -0.006 0.000 1.028 94 T CB -0.416 68.445 68.868 -0.012 0.000 0.976 94 T HN 0.656 nan 8.240 nan 0.000 0.535 95 A N 0.892 123.758 122.820 0.076 0.000 2.308 95 A HA 0.570 4.890 4.320 -0.000 0.000 0.217 95 A C 1.203 178.788 177.584 0.001 0.000 1.216 95 A CA -0.116 51.970 52.037 0.083 0.000 0.864 95 A CB -0.361 18.767 19.000 0.214 0.000 0.902 95 A HN 0.378 nan 8.150 nan 0.000 0.499 96 S N -1.098 114.585 115.700 -0.027 0.000 3.550 96 S HA -0.066 4.404 4.470 -0.000 0.000 0.372 96 S C 0.157 174.689 174.600 -0.113 0.000 0.966 96 S CA 0.656 58.820 58.200 -0.059 0.000 1.229 96 S CB -1.814 61.362 63.200 -0.040 0.000 0.917 96 S HN 1.814 nan 8.310 nan 0.000 0.496 97 A N 0.610 123.314 122.820 -0.194 0.000 2.556 97 A HA 0.852 5.172 4.320 -0.000 0.000 0.294 97 A C -0.478 176.867 177.584 -0.399 0.000 1.091 97 A CA -0.735 51.085 52.037 -0.362 0.000 0.704 97 A CB 1.341 19.950 19.000 -0.651 0.000 1.300 97 A HN 0.551 nan 8.150 nan 0.000 0.406 98 M N 1.793 121.179 119.600 -0.355 0.000 2.113 98 M HA 0.643 5.123 4.480 -0.000 0.000 0.352 98 M C -2.018 174.106 176.300 -0.293 0.000 1.170 98 M CA -0.032 55.124 55.300 -0.240 0.000 1.053 98 M CB 0.312 32.845 32.600 -0.111 0.000 1.601 98 M HN 0.624 nan 8.290 nan 0.000 0.459 99 Y N 5.718 125.970 120.300 -0.080 0.000 2.485 99 Y HA 0.642 5.192 4.550 -0.000 0.000 0.345 99 Y C -2.191 173.583 175.900 -0.210 0.000 0.998 99 Y CA -2.549 55.499 58.100 -0.086 0.000 1.059 99 Y CB 1.102 39.560 38.460 -0.002 0.000 1.234 99 Y HN 0.575 nan 8.280 nan 0.000 0.461 100 P HA -0.009 nan 4.420 nan 0.000 0.274 100 P C -0.461 176.725 177.300 -0.189 0.000 1.260 100 P CA -0.149 62.853 63.100 -0.164 0.000 0.793 100 P CB 0.916 32.579 31.700 -0.061 0.000 1.048 101 D N 0.096 120.341 120.400 -0.258 0.000 2.619 101 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 101 D C 0.026 176.279 176.300 -0.079 0.000 1.133 101 D CA 0.246 54.146 54.000 -0.168 0.000 1.017 101 D CB -0.584 40.163 40.800 -0.090 0.000 1.077 101 D HN 0.196 nan 8.370 nan 0.000 0.503 102 Q N 0.573 120.297 119.800 -0.127 0.000 2.063 102 Q HA 0.159 4.499 4.340 -0.000 0.000 0.245 102 Q C -0.249 175.594 176.000 -0.261 0.000 0.828 102 Q CA -0.343 55.362 55.803 -0.162 0.000 1.089 102 Q CB 0.639 29.297 28.738 -0.133 0.000 1.232 102 Q HN 0.192 nan 8.270 nan 0.000 0.445 103 S N 0.652 116.140 115.700 -0.353 0.000 3.631 103 S HA -0.183 4.287 4.470 -0.000 0.000 0.366 103 S C 0.697 175.024 174.600 -0.455 0.000 0.993 103 S CA 0.447 58.311 58.200 -0.560 0.000 1.167 103 S CB -1.299 61.504 63.200 -0.661 0.000 0.909 103 S HN 0.513 nan 8.310 nan 0.000 0.478 104 L N -0.751 120.174 121.223 -0.497 0.000 2.416 104 L HA 0.169 4.509 4.340 -0.000 0.000 0.216 104 L C 1.150 177.708 176.870 -0.520 0.000 1.098 104 L CA 0.317 54.803 54.840 -0.589 0.000 0.840 104 L CB -0.050 41.422 42.059 -0.979 0.000 0.981 104 L HN 0.695 nan 8.230 nan 0.000 0.462 105 Y N -0.981 119.217 120.300 -0.170 0.000 2.334 105 Y HA 0.599 5.149 4.550 -0.000 0.000 0.325 105 Y C -2.482 173.463 175.900 0.074 0.000 1.308 105 Y CA -4.056 54.081 58.100 0.061 0.000 1.389 105 Y CB -1.342 37.237 38.460 0.198 0.000 1.328 105 Y HN -0.215 nan 8.280 nan 0.000 0.532 106 P HA 0.192 nan 4.420 nan 0.000 0.275 106 P C 0.083 177.347 177.300 -0.061 0.000 1.227 106 P CA 0.150 63.294 63.100 0.074 0.000 0.781 106 P CB 1.245 32.976 31.700 0.053 0.000 0.906 107 A N 3.421 125.999 122.820 -0.404 0.000 2.076 107 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 107 A C 1.622 178.868 177.584 -0.564 0.000 1.160 107 A CA 1.736 53.184 52.037 -0.982 0.000 0.653 107 A CB -1.166 17.328 19.000 -0.843 0.000 0.801 107 A HN 0.706 nan 8.150 nan 0.000 0.455 108 N N 0.291 118.817 118.700 -0.291 0.000 2.521 108 N HA 0.148 4.888 4.740 -0.000 0.000 0.188 108 N C 1.294 176.688 175.510 -0.192 0.000 1.146 108 N CA 1.124 54.036 53.050 -0.230 0.000 0.893 108 N CB -0.533 37.863 38.487 -0.152 0.000 0.975 108 N HN 0.323 nan 8.380 nan 0.000 0.451 109 A N 0.805 123.551 122.820 -0.124 0.000 1.873 109 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 109 A C 2.335 179.821 177.584 -0.164 0.000 1.186 109 A CA 1.585 53.537 52.037 -0.142 0.000 0.616 109 A CB -1.401 17.442 19.000 -0.261 0.000 0.823 109 A HN 0.398 nan 8.150 nan 0.000 0.442 110 G N 0.098 108.820 108.800 -0.130 0.000 2.480 110 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 110 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 110 G C -0.289 174.503 174.900 -0.181 0.000 1.200 110 G CA 1.298 46.366 45.100 -0.054 0.000 0.782 110 G HN 0.482 nan 8.290 nan 0.000 0.554 111 P HA -0.044 nan 4.420 nan 0.000 0.216 111 P C 1.788 178.991 177.300 -0.161 0.000 1.150 111 P CA 1.025 63.829 63.100 -0.493 0.000 0.837 111 P CB 0.055 31.400 31.700 -0.592 0.000 0.786 112 E N -0.722 119.390 120.200 -0.146 0.000 2.110 112 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 112 E C 1.917 178.496 176.600 -0.036 0.000 0.988 112 E CA 0.890 57.244 56.400 -0.077 0.000 0.804 112 E CB -0.880 28.773 29.700 -0.078 0.000 0.745 112 E HN 0.205 nan 8.360 nan 0.000 0.458 113 L N 0.871 122.075 121.223 -0.031 0.000 2.093 113 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 113 L C 2.208 179.104 176.870 0.042 0.000 1.085 113 L CA 1.745 56.586 54.840 0.003 0.000 0.755 113 L CB -0.614 41.444 42.059 -0.003 0.000 0.904 113 L HN 0.011 nan 8.230 nan 0.000 0.435 114 A N -0.124 122.746 122.820 0.082 0.000 1.883 114 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 114 A C 2.433 180.070 177.584 0.087 0.000 1.186 114 A CA 2.176 54.284 52.037 0.119 0.000 0.624 114 A CB -0.677 18.462 19.000 0.232 0.000 0.822 114 A HN 0.541 nan 8.150 nan 0.000 0.444 115 K N -0.449 119.987 120.400 0.059 0.000 2.057 115 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 115 K C 2.229 178.859 176.600 0.050 0.000 1.049 115 K CA 1.433 57.751 56.287 0.053 0.000 0.931 115 K CB -0.239 32.277 32.500 0.026 0.000 0.714 115 K HN 0.425 nan 8.250 nan 0.000 0.440 116 R N 0.441 120.961 120.500 0.033 0.000 2.096 116 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 116 R C 2.417 178.740 176.300 0.038 0.000 1.139 116 R CA 2.125 58.242 56.100 0.028 0.000 0.952 116 R CB -0.550 29.759 30.300 0.016 0.000 0.854 116 R HN 0.302 nan 8.270 nan 0.000 0.436 117 I N 1.006 121.606 120.570 0.051 0.000 2.179 117 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 117 I C 2.009 178.169 176.117 0.071 0.000 1.088 117 I CA 1.136 62.471 61.300 0.059 0.000 1.357 117 I CB -0.389 37.654 38.000 0.071 0.000 1.051 117 I HN 0.197 nan 8.210 nan 0.000 0.409 118 N N 0.678 119.439 118.700 0.103 0.000 2.166 118 N HA -0.125 4.614 4.740 -0.000 0.000 0.186 118 N C 1.911 177.507 175.510 0.142 0.000 1.019 118 N CA 0.975 54.123 53.050 0.163 0.000 0.856 118 N CB -0.194 38.411 38.487 0.196 0.000 0.993 118 N HN 0.283 nan 8.380 nan 0.000 0.426 119 R N 0.243 120.796 120.500 0.088 0.000 2.081 119 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 119 R C 1.925 178.223 176.300 -0.003 0.000 1.131 119 R CA 1.143 57.276 56.100 0.056 0.000 0.960 119 R CB -1.041 29.284 30.300 0.041 0.000 0.856 119 R HN 0.270 nan 8.270 nan 0.000 0.436 120 T N 2.159 116.702 114.554 -0.018 0.000 2.708 120 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 120 T C 2.068 176.670 174.700 -0.162 0.000 1.037 120 T CA 1.035 63.091 62.100 -0.074 0.000 1.146 120 T CB -0.192 68.650 68.868 -0.043 0.000 0.865 120 T HN 0.138 nan 8.240 nan 0.000 0.435 121 L N 0.843 121.984 121.223 -0.137 0.000 2.083 121 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 121 L C 2.930 179.505 176.870 -0.491 0.000 1.083 121 L CA 1.267 55.936 54.840 -0.284 0.000 0.752 121 L CB -0.626 41.299 42.059 -0.224 0.000 0.899 121 L HN 0.305 nan 8.230 nan 0.000 0.433 122 Q N 0.395 120.059 119.800 -0.227 0.000 2.061 122 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 122 Q C 2.365 178.233 176.000 -0.221 0.000 0.984 122 Q CA 1.833 57.611 55.803 -0.042 0.000 0.846 122 Q CB 0.051 28.889 28.738 0.166 0.000 0.902 122 Q HN 0.224 nan 8.270 nan 0.000 0.421 123 R N 0.215 120.559 120.500 -0.259 0.000 2.081 123 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 123 R C 2.043 178.044 176.300 -0.499 0.000 1.131 123 R CA 1.633 57.521 56.100 -0.354 0.000 0.960 123 R CB -0.763 29.404 30.300 -0.222 0.000 0.856 123 R HN 0.348 nan 8.270 nan 0.000 0.436 124 A N 0.165 122.606 122.820 -0.631 0.000 1.948 124 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 124 A C 1.962 178.888 177.584 -1.097 0.000 1.177 124 A CA 2.178 53.593 52.037 -1.037 0.000 0.636 124 A CB -0.906 17.066 19.000 -1.713 0.000 0.815 124 A HN 0.590 nan 8.150 nan 0.000 0.449 125 D N -1.355 118.528 120.400 -0.862 0.000 2.149 125 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 125 D C 2.117 178.276 176.300 -0.235 0.000 0.972 125 D CA 1.337 55.091 54.000 -0.411 0.000 0.835 125 D CB -0.099 40.634 40.800 -0.112 0.000 0.966 125 D HN 0.595 nan 8.370 nan 0.000 0.476 126 Q N -0.230 119.364 119.800 -0.342 0.000 2.079 126 Q HA -0.063 4.276 4.340 -0.000 0.000 0.200 126 Q C 2.311 178.108 176.000 -0.338 0.000 0.974 126 Q CA 0.913 56.478 55.803 -0.398 0.000 0.840 126 Q CB 0.054 28.288 28.738 -0.841 0.000 0.898 126 Q HN 0.431 nan 8.270 nan 0.000 0.430 127 I N 0.869 121.208 120.570 -0.384 0.000 2.099 127 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 127 I C 2.132 178.207 176.117 -0.070 0.000 1.066 127 I CA 1.486 62.680 61.300 -0.177 0.000 1.324 127 I CB -0.246 37.629 38.000 -0.209 0.000 1.037 127 I HN 0.246 nan 8.210 nan 0.000 0.401 128 E N 0.027 120.172 120.200 -0.090 0.000 2.106 128 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 128 E C 2.147 178.773 176.600 0.043 0.000 0.984 128 E CA 1.703 58.115 56.400 0.019 0.000 0.806 128 E CB -0.125 29.645 29.700 0.117 0.000 0.750 128 E HN 0.478 nan 8.360 nan 0.000 0.458 129 T N 1.015 115.587 114.554 0.031 0.000 2.720 129 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 129 T C 1.990 176.723 174.700 0.055 0.000 1.037 129 T CA 1.337 63.467 62.100 0.051 0.000 1.144 129 T CB -0.202 68.695 68.868 0.049 0.000 0.864 129 T HN 0.243 nan 8.240 nan 0.000 0.444 130 A N 1.233 124.094 122.820 0.068 0.000 2.015 130 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 130 A C 2.123 179.739 177.584 0.053 0.000 1.163 130 A CA 1.353 53.441 52.037 0.085 0.000 0.646 130 A CB -0.426 18.681 19.000 0.178 0.000 0.806 130 A HN 0.557 nan 8.150 nan 0.000 0.448 131 E N -1.658 118.570 120.200 0.047 0.000 2.285 131 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 131 E C 1.288 177.909 176.600 0.035 0.000 0.997 131 E CA 0.407 56.829 56.400 0.037 0.000 0.845 131 E CB -0.136 29.585 29.700 0.036 0.000 0.782 131 E HN 0.744 nan 8.360 nan 0.000 0.491 132 G N 1.416 110.240 108.800 0.039 0.000 2.143 132 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.249 132 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.249 132 G C 0.646 175.568 174.900 0.035 0.000 0.981 132 G CA 0.531 45.652 45.100 0.035 0.000 0.665 132 G HN 0.228 nan 8.290 nan 0.000 0.528 133 K N 0.451 120.876 120.400 0.040 0.000 2.440 133 K HA 0.472 4.792 4.320 -0.000 0.000 0.206 133 K C 1.242 177.868 176.600 0.044 0.000 1.025 133 K CA 0.188 56.498 56.287 0.038 0.000 1.135 133 K CB 0.830 33.352 32.500 0.037 0.000 0.856 133 K HN 1.462 nan 8.250 nan 0.000 0.502 134 G N 1.601 110.433 108.800 0.052 0.000 2.795 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.664 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.664 134 G C -0.611 174.337 174.900 0.081 0.000 1.381 134 G CA -0.974 44.161 45.100 0.059 0.000 0.853 134 G HN 0.112 nan 8.290 nan 0.000 0.545 135 L N 0.302 121.576 121.223 0.085 0.000 2.375 135 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 135 L C 1.886 178.787 176.870 0.051 0.000 1.107 135 L CA 0.041 54.951 54.840 0.117 0.000 0.806 135 L CB 1.666 43.784 42.059 0.099 0.000 1.146 135 L HN 0.973 nan 8.230 nan 0.000 0.447 136 S N 0.655 116.394 115.700 0.065 0.000 2.631 136 S HA 0.241 4.711 4.470 -0.000 0.000 0.217 136 S C 0.078 174.587 174.600 -0.151 0.000 0.958 136 S CA -0.208 57.988 58.200 -0.006 0.000 0.920 136 S CB -0.458 62.784 63.200 0.069 0.000 0.776 136 S HN 0.465 nan 8.310 nan 0.000 0.517 137 V N -3.345 116.410 119.914 -0.266 0.000 3.232 137 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 137 V C -0.068 175.866 176.094 -0.267 0.000 1.311 137 V CA -0.890 61.183 62.300 -0.378 0.000 1.061 137 V CB 0.975 32.320 31.823 -0.798 0.000 1.085 137 V HN -0.031 nan 8.190 nan 0.000 0.447 138 D N 0.648 120.923 120.400 -0.208 0.000 2.117 138 D HA 0.089 4.729 4.640 -0.000 0.000 0.197 138 D C 0.846 177.090 176.300 -0.093 0.000 0.987 138 D CA 2.543 56.474 54.000 -0.114 0.000 0.829 138 D CB 0.210 40.963 40.800 -0.079 0.000 0.961 138 D HN 0.898 nan 8.370 nan 0.000 0.460 139 T N -2.265 112.198 114.554 -0.151 0.000 3.047 139 T HA 0.182 4.532 4.350 -0.000 0.000 0.340 139 T C -0.794 173.791 174.700 -0.191 0.000 1.421 139 T CA -0.684 61.382 62.100 -0.056 0.000 1.090 139 T CB 0.040 68.965 68.868 0.096 0.000 1.292 139 T HN -0.011 nan 8.240 nan 0.000 0.480 140 W N 2.320 123.562 121.300 -0.097 0.000 2.519 140 W HA 0.251 4.911 4.660 -0.000 0.000 0.266 140 W C 0.582 176.883 176.519 -0.363 0.000 1.253 140 W CA -0.246 56.925 57.345 -0.290 0.000 1.274 140 W CB 0.066 29.235 29.460 -0.485 0.000 1.114 140 W HN 0.559 nan 8.180 nan 0.000 0.596 141 F N 1.194 121.266 119.950 0.202 0.000 2.669 141 F HA 0.384 4.911 4.527 -0.000 0.000 0.353 141 F C 1.042 176.899 175.800 0.096 0.000 1.192 141 F CA -1.117 56.968 58.000 0.141 0.000 1.317 141 F CB -1.168 37.901 39.000 0.114 0.000 1.652 141 F HN -0.283 nan 8.300 nan 0.000 0.608 142 A N 2.556 125.479 122.820 0.172 0.000 2.540 142 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 142 A C -2.031 175.648 177.584 0.158 0.000 1.061 142 A CA -1.120 50.998 52.037 0.134 0.000 0.758 142 A CB -0.439 18.617 19.000 0.092 0.000 0.991 142 A HN 0.199 nan 8.150 nan 0.000 0.502 143 P HA 0.201 nan 4.420 nan 0.000 0.268 143 P C -0.695 176.669 177.300 0.106 0.000 1.204 143 P CA 0.432 63.602 63.100 0.116 0.000 0.768 143 P CB 0.390 32.147 31.700 0.095 0.000 0.842 144 I N 2.868 123.484 120.570 0.076 0.000 2.331 144 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 144 I C 0.167 176.261 176.117 -0.039 0.000 0.998 144 I CA -0.857 60.470 61.300 0.045 0.000 1.267 144 I CB 1.469 39.490 38.000 0.035 0.000 1.386 144 I HN 0.002 nan 8.210 nan 0.000 0.476 145 V N 6.153 126.041 119.914 -0.043 0.000 2.370 145 V HA 0.705 4.825 4.120 -0.000 0.000 0.283 145 V C 0.231 176.212 176.094 -0.188 0.000 1.023 145 V CA -0.397 61.815 62.300 -0.146 0.000 0.857 145 V CB 1.239 32.884 31.823 -0.297 0.000 0.985 145 V HN 0.844 nan 8.190 nan 0.000 0.443 146 A N 3.256 125.845 122.820 -0.386 0.000 2.374 146 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 146 A C -0.793 176.340 177.584 -0.752 0.000 1.094 146 A CA -0.602 51.060 52.037 -0.625 0.000 0.765 146 A CB 1.450 19.857 19.000 -0.989 0.000 1.268 146 A HN 0.706 nan 8.150 nan 0.000 0.438 147 D N 1.837 121.858 120.400 -0.631 0.000 2.339 147 D HA 0.475 5.115 4.640 -0.000 0.000 0.241 147 D C 0.701 176.793 176.300 -0.347 0.000 1.183 147 D CA 0.438 53.966 54.000 -0.787 0.000 0.859 147 D CB 1.354 42.062 40.800 -0.153 0.000 1.067 147 D HN 0.485 nan 8.370 nan 0.000 0.484 148 A N 4.111 126.619 122.820 -0.521 0.000 2.345 148 A HA 0.167 4.487 4.320 -0.000 0.000 0.225 148 A C 1.047 178.575 177.584 -0.093 0.000 1.243 148 A CA 0.237 52.146 52.037 -0.214 0.000 0.875 148 A CB -0.306 18.193 19.000 -0.835 0.000 0.929 148 A HN 0.794 nan 8.150 nan 0.000 0.502 149 E N -1.687 118.444 120.200 -0.114 0.000 3.289 149 E HA -0.354 3.996 4.350 -0.000 0.000 0.386 149 E C 1.030 177.591 176.600 -0.065 0.000 1.526 149 E CA 1.089 57.435 56.400 -0.090 0.000 1.519 149 E CB -1.408 28.136 29.700 -0.260 0.000 1.657 149 E HN 0.827 nan 8.360 nan 0.000 0.479 150 A N 0.805 123.531 122.820 -0.157 0.000 2.379 150 A HA 0.505 4.825 4.320 -0.000 0.000 0.236 150 A C 1.383 179.032 177.584 0.108 0.000 1.272 150 A CA 1.352 53.373 52.037 -0.027 0.000 0.886 150 A CB 0.204 19.129 19.000 -0.125 0.000 0.962 150 A HN 1.200 nan 8.150 nan 0.000 0.504 151 G N -1.746 107.177 108.800 0.206 0.000 2.179 151 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 151 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 151 G C 0.415 175.548 174.900 0.389 0.000 0.977 151 G CA -0.048 45.309 45.100 0.428 0.000 0.641 151 G HN 0.969 nan 8.290 nan 0.000 0.533 152 F N -1.384 118.598 119.950 0.053 0.000 3.091 152 F HA 0.026 4.553 4.527 -0.000 0.000 0.288 152 F C 1.736 177.542 175.800 0.011 0.000 0.907 152 F CA 2.262 60.260 58.000 -0.003 0.000 1.028 152 F CB -1.339 37.648 39.000 -0.022 0.000 1.022 152 F HN 1.811 nan 8.300 nan 0.000 0.665 153 G N -1.311 107.551 108.800 0.103 0.000 2.217 153 G HA2 0.432 4.391 3.960 -0.000 0.000 0.126 153 G HA3 0.432 4.391 3.960 -0.000 0.000 0.126 153 G C 0.275 175.214 174.900 0.065 0.000 1.293 153 G CA -0.122 45.022 45.100 0.072 0.000 1.219 153 G HN 0.854 nan 8.290 nan 0.000 0.477 154 G N 0.112 108.945 108.800 0.055 0.000 2.510 154 G HA2 0.568 4.528 3.960 -0.000 0.000 0.280 154 G HA3 0.568 4.528 3.960 -0.000 0.000 0.280 154 G C -0.904 174.015 174.900 0.032 0.000 1.386 154 G CA 0.185 45.305 45.100 0.032 0.000 1.047 154 G HN 0.481 nan 8.290 nan 0.000 0.527 155 P HA -0.080 nan 4.420 nan 0.000 0.216 155 P C 2.061 179.373 177.300 0.019 0.000 1.153 155 P CA 0.939 64.022 63.100 -0.028 0.000 0.858 155 P CB 0.087 31.746 31.700 -0.070 0.000 0.789 156 L N -0.679 120.551 121.223 0.012 0.000 2.141 156 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 156 L C 2.001 178.965 176.870 0.156 0.000 1.094 156 L CA 1.369 56.239 54.840 0.050 0.000 0.763 156 L CB -0.881 41.174 42.059 -0.006 0.000 0.908 156 L HN 0.002 nan 8.230 nan 0.000 0.437 157 D N 0.338 120.813 120.400 0.124 0.000 2.144 157 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 157 D C 2.199 178.623 176.300 0.207 0.000 0.978 157 D CA 1.445 55.537 54.000 0.153 0.000 0.833 157 D CB 0.145 41.041 40.800 0.159 0.000 0.961 157 D HN 0.322 nan 8.370 nan 0.000 0.470 158 A N 1.112 124.052 122.820 0.200 0.000 1.858 158 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 158 A C 2.103 179.810 177.584 0.204 0.000 1.190 158 A CA 1.061 53.235 52.037 0.229 0.000 0.617 158 A CB -1.179 17.814 19.000 -0.011 0.000 0.827 158 A HN 0.223 nan 8.150 nan 0.000 0.443 159 F N 0.972 120.913 119.950 -0.015 0.000 2.087 159 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 159 F C 2.291 178.100 175.800 0.014 0.000 1.100 159 F CA 2.446 60.430 58.000 -0.027 0.000 1.226 159 F CB -0.028 38.939 39.000 -0.056 0.000 0.983 159 F HN 0.245 nan 8.300 nan 0.000 0.479 160 E N 0.280 120.536 120.200 0.094 0.000 2.072 160 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 160 E C 2.461 179.018 176.600 -0.072 0.000 0.982 160 E CA 1.320 57.697 56.400 -0.038 0.000 0.803 160 E CB -0.695 29.036 29.700 0.050 0.000 0.755 160 E HN 0.600 nan 8.360 nan 0.000 0.453 161 I N 0.397 120.983 120.570 0.027 0.000 2.394 161 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 161 I C 2.324 178.485 176.117 0.074 0.000 1.136 161 I CA 0.712 62.013 61.300 0.001 0.000 1.425 161 I CB 0.076 38.135 38.000 0.098 0.000 1.079 161 I HN 0.071 nan 8.210 nan 0.000 0.425 162 M N 1.183 120.883 119.600 0.166 0.000 2.067 162 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 162 M C 2.060 178.344 176.300 -0.027 0.000 1.069 162 M CA 2.028 57.427 55.300 0.166 0.000 1.117 162 M CB -0.393 32.284 32.600 0.128 0.000 1.334 162 M HN -0.050 nan 8.290 nan 0.000 0.407 163 K N -0.342 119.933 120.400 -0.208 0.000 2.063 163 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 163 K C 1.982 178.458 176.600 -0.207 0.000 1.048 163 K CA 1.550 57.666 56.287 -0.285 0.000 0.928 163 K CB -0.510 31.756 32.500 -0.390 0.000 0.713 163 K HN 0.488 nan 8.250 nan 0.000 0.442 164 A N 0.418 123.134 122.820 -0.174 0.000 1.877 164 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 164 A C 1.897 179.388 177.584 -0.155 0.000 1.186 164 A CA 1.360 53.285 52.037 -0.187 0.000 0.620 164 A CB -0.775 18.074 19.000 -0.252 0.000 0.822 164 A HN 0.265 nan 8.150 nan 0.000 0.443 165 Y N -0.025 120.218 120.300 -0.095 0.000 2.224 165 Y HA -0.132 4.418 4.550 -0.000 0.000 0.289 165 Y C 2.211 178.061 175.900 -0.083 0.000 1.146 165 Y CA 1.049 59.102 58.100 -0.078 0.000 1.182 165 Y CB -0.413 38.004 38.460 -0.071 0.000 0.983 165 Y HN 0.245 nan 8.280 nan 0.000 0.524 166 I N -0.350 120.235 120.570 0.024 0.000 2.179 166 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 166 I C 2.227 178.282 176.117 -0.103 0.000 1.088 166 I CA 1.475 62.727 61.300 -0.081 0.000 1.357 166 I CB -0.404 37.462 38.000 -0.223 0.000 1.051 166 I HN 0.229 nan 8.210 nan 0.000 0.409 167 E N 0.831 120.934 120.200 -0.161 0.000 2.118 167 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 167 E C 2.155 178.790 176.600 0.059 0.000 0.992 167 E CA 1.410 57.795 56.400 -0.026 0.000 0.804 167 E CB -0.154 29.529 29.700 -0.028 0.000 0.741 167 E HN 0.527 nan 8.360 nan 0.000 0.458 168 A N -0.076 122.767 122.820 0.039 0.000 2.167 168 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 168 A C 1.695 179.337 177.584 0.097 0.000 1.151 168 A CA 1.013 53.089 52.037 0.064 0.000 0.735 168 A CB -0.014 19.019 19.000 0.054 0.000 0.802 168 A HN 0.350 nan 8.150 nan 0.000 0.467 169 G N -2.104 106.753 108.800 0.096 0.000 2.134 169 G HA2 0.164 4.124 3.960 -0.000 0.000 0.209 169 G HA3 0.164 4.124 3.960 -0.000 0.000 0.209 169 G C 0.358 175.312 174.900 0.089 0.000 0.993 169 G CA 0.136 45.293 45.100 0.095 0.000 0.669 169 G HN 1.510 nan 8.290 nan 0.000 0.519 170 A N -0.106 122.768 122.820 0.090 0.000 2.498 170 A HA 0.751 5.071 4.320 -0.000 0.000 0.239 170 A C 1.573 179.162 177.584 0.008 0.000 1.068 170 A CA 1.131 53.184 52.037 0.027 0.000 0.766 170 A CB 0.613 19.584 19.000 -0.047 0.000 1.003 170 A HN 1.767 nan 8.150 nan 0.000 0.497 171 A N 2.089 124.903 122.820 -0.012 0.000 1.997 171 A HA 0.530 4.850 4.320 -0.000 0.000 0.212 171 A C 1.135 178.706 177.584 -0.022 0.000 1.178 171 A CA 1.182 53.221 52.037 0.003 0.000 0.698 171 A CB -0.178 18.835 19.000 0.022 0.000 0.842 171 A HN 1.813 nan 8.150 nan 0.000 0.458 172 G N -1.643 107.108 108.800 -0.082 0.000 2.690 172 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 172 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 172 G C -1.726 173.075 174.900 -0.166 0.000 1.399 172 G CA -0.306 44.742 45.100 -0.087 0.000 0.890 172 G HN 0.419 nan 8.290 nan 0.000 0.485 173 V N 1.264 121.120 119.914 -0.097 0.000 2.686 173 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 173 V C -0.777 175.295 176.094 -0.038 0.000 1.065 173 V CA -1.011 61.154 62.300 -0.225 0.000 0.894 173 V CB 1.750 33.460 31.823 -0.188 0.000 1.004 173 V HN 1.156 nan 8.190 nan 0.000 0.424 174 H N 2.102 121.083 119.070 -0.148 0.000 2.472 174 H HA 0.831 5.387 4.556 -0.000 0.000 0.338 174 H C -1.701 173.513 175.328 -0.190 0.000 1.133 174 H CA -1.076 54.997 56.048 0.042 0.000 1.216 174 H CB 1.368 31.315 29.762 0.308 0.000 1.497 174 H HN 0.380 nan 8.280 nan 0.000 0.500 175 F N 1.003 121.146 119.950 0.321 0.000 2.551 175 F HA 0.312 4.839 4.527 -0.000 0.000 0.316 175 F C -0.102 175.876 175.800 0.297 0.000 1.089 175 F CA -0.905 57.251 58.000 0.260 0.000 0.915 175 F CB 2.226 41.337 39.000 0.184 0.000 1.186 175 F HN 0.782 nan 8.300 nan 0.000 0.456 176 E N 0.497 120.867 120.200 0.283 0.000 2.277 176 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 176 E C -1.210 175.142 176.600 -0.412 0.000 0.901 176 E CA -0.868 55.460 56.400 -0.119 0.000 0.782 176 E CB 1.958 31.563 29.700 -0.159 0.000 1.228 176 E HN 0.590 nan 8.360 nan 0.000 0.424 177 D N 1.922 121.850 120.400 -0.786 0.000 2.856 177 D HA 0.014 4.654 4.640 -0.000 0.000 0.242 177 D C -0.229 175.907 176.300 -0.273 0.000 1.226 177 D CA -0.013 53.576 54.000 -0.686 0.000 0.855 177 D CB -0.037 40.431 40.800 -0.552 0.000 1.065 177 D HN 0.315 nan 8.370 nan 0.000 0.462 178 Q N -0.339 119.334 119.800 -0.211 0.000 2.204 178 Q HA 0.407 4.747 4.340 -0.000 0.000 0.254 178 Q C -0.643 175.282 176.000 -0.126 0.000 0.981 178 Q CA -1.345 54.359 55.803 -0.166 0.000 0.897 178 Q CB 2.001 30.636 28.738 -0.171 0.000 1.273 178 Q HN 0.227 nan 8.270 nan 0.000 0.464 179 L N 1.379 122.520 121.223 -0.137 0.000 2.315 179 L HA 0.210 4.550 4.340 -0.000 0.000 0.283 179 L C 0.700 177.499 176.870 -0.119 0.000 1.089 179 L CA 0.551 55.326 54.840 -0.108 0.000 0.833 179 L CB 0.529 42.513 42.059 -0.126 0.000 1.170 179 L HN 0.848 nan 8.230 nan 0.000 0.442 180 A N 3.241 125.997 122.820 -0.106 0.000 1.892 180 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 180 A C 2.179 179.670 177.584 -0.154 0.000 1.188 180 A CA 2.216 54.154 52.037 -0.164 0.000 0.631 180 A CB -1.013 17.906 19.000 -0.136 0.000 0.822 180 A HN 0.991 nan 8.150 nan 0.000 0.447 181 S N -1.042 114.606 115.700 -0.087 0.000 2.469 181 S HA -0.065 4.405 4.470 -0.000 0.000 0.238 181 S C 0.805 175.368 174.600 -0.062 0.000 0.998 181 S CA 1.335 59.499 58.200 -0.060 0.000 0.957 181 S CB -0.061 63.135 63.200 -0.007 0.000 0.764 181 S HN 0.530 nan 8.310 nan 0.000 0.514 182 E N 0.597 120.746 120.200 -0.084 0.000 2.887 182 E HA 0.250 4.600 4.350 -0.000 0.000 0.206 182 E C -0.334 176.190 176.600 -0.126 0.000 0.983 182 E CA -0.260 56.087 56.400 -0.088 0.000 1.141 182 E CB 0.316 29.966 29.700 -0.084 0.000 1.061 182 E HN 0.381 nan 8.360 nan 0.000 0.468 183 K N 1.875 122.183 120.400 -0.153 0.000 2.489 183 K HA 0.020 4.340 4.320 -0.000 0.000 0.278 183 K C -0.303 176.220 176.600 -0.129 0.000 1.000 183 K CA 0.526 56.714 56.287 -0.165 0.000 1.012 183 K CB 0.455 32.818 32.500 -0.227 0.000 0.903 183 K HN -0.195 nan 8.250 nan 0.000 0.485 184 K N 1.953 122.290 120.400 -0.105 0.000 2.443 184 K HA 0.226 4.546 4.320 -0.000 0.000 0.251 184 K C -1.035 175.550 176.600 -0.025 0.000 0.972 184 K CA -0.536 55.716 56.287 -0.058 0.000 0.833 184 K CB 1.479 33.948 32.500 -0.052 0.000 1.317 184 K HN 0.750 nan 8.250 nan 0.000 0.441 185 C N 2.121 121.452 119.300 0.053 0.000 2.502 185 C HA 0.081 4.541 4.460 -0.000 0.000 0.404 185 C C 2.083 177.064 174.990 -0.016 0.000 1.409 185 C CA 0.972 60.064 59.018 0.123 0.000 1.648 185 C CB -0.956 26.953 27.740 0.282 0.000 2.571 185 C HN 0.968 nan 8.230 nan 0.000 0.601 186 G N 2.878 111.600 108.800 -0.131 0.000 2.485 186 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.221 186 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.221 186 G C 0.981 175.629 174.900 -0.420 0.000 1.115 186 G CA 1.279 46.166 45.100 -0.356 0.000 0.751 186 G HN 0.994 nan 8.290 nan 0.000 0.567 187 H N -0.966 118.103 119.070 -0.000 0.000 2.517 187 H HA 0.453 5.009 4.556 -0.000 0.000 0.282 187 H C 0.654 175.995 175.328 0.021 0.000 1.023 187 H CA -0.592 55.457 56.048 0.001 0.000 1.169 187 H CB 0.329 30.066 29.762 -0.042 0.000 1.454 187 H HN 0.183 nan 8.280 nan 0.000 0.556 188 L N -0.229 121.041 121.223 0.079 0.000 2.365 188 L HA 0.454 4.794 4.340 -0.000 0.000 0.267 188 L C 1.160 178.041 176.870 0.018 0.000 1.033 188 L CA -1.035 53.842 54.840 0.062 0.000 0.802 188 L CB 1.199 43.296 42.059 0.064 0.000 1.267 188 L HN 0.230 nan 8.230 nan 0.000 0.457 189 G N -1.335 107.475 108.800 0.017 0.000 2.580 189 G HA2 0.428 4.388 3.960 -0.000 0.000 0.278 189 G HA3 0.428 4.388 3.960 -0.000 0.000 0.278 189 G C 0.617 175.506 174.900 -0.018 0.000 1.212 189 G CA 0.090 45.189 45.100 -0.002 0.000 0.939 189 G HN 1.002 nan 8.290 nan 0.000 0.513 190 G N -1.164 107.619 108.800 -0.028 0.000 2.176 190 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 190 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 190 G C 0.387 175.237 174.900 -0.083 0.000 1.024 190 G CA 0.646 45.722 45.100 -0.039 0.000 0.755 190 G HN 0.718 nan 8.290 nan 0.000 0.507 191 K N -0.428 119.913 120.400 -0.098 0.000 2.270 191 K HA 0.490 4.810 4.320 -0.000 0.000 0.276 191 K C 0.168 176.652 176.600 -0.193 0.000 1.023 191 K CA -0.353 55.850 56.287 -0.140 0.000 0.955 191 K CB 1.816 34.235 32.500 -0.134 0.000 0.975 191 K HN 0.063 nan 8.250 nan 0.000 0.471 192 V N 4.710 124.471 119.914 -0.255 0.000 2.444 192 V HA 0.270 4.390 4.120 -0.000 0.000 0.294 192 V C 0.032 175.978 176.094 -0.247 0.000 1.022 192 V CA -0.887 61.205 62.300 -0.347 0.000 0.850 192 V CB 1.145 32.584 31.823 -0.640 0.000 0.992 192 V HN 0.605 nan 8.190 nan 0.000 0.426 193 L N 5.358 126.469 121.223 -0.187 0.000 2.439 193 L HA 0.572 4.912 4.340 -0.000 0.000 0.261 193 L C 0.207 177.018 176.870 -0.099 0.000 1.153 193 L CA -0.354 54.405 54.840 -0.134 0.000 0.808 193 L CB 1.125 43.123 42.059 -0.100 0.000 1.126 193 L HN 0.641 nan 8.230 nan 0.000 0.460 194 I N -1.204 119.328 120.570 -0.063 0.000 2.793 194 I HA 0.565 4.735 4.170 -0.000 0.000 0.313 194 I C -2.487 173.644 176.117 0.024 0.000 0.998 194 I CA -2.742 58.550 61.300 -0.013 0.000 1.140 194 I CB 1.240 39.242 38.000 0.003 0.000 1.327 194 I HN 0.260 nan 8.210 nan 0.000 0.491 195 P HA 0.115 nan 4.420 nan 0.000 0.269 195 P C 0.437 177.804 177.300 0.111 0.000 1.209 195 P CA -0.013 63.121 63.100 0.056 0.000 0.776 195 P CB 0.666 32.389 31.700 0.038 0.000 0.876 196 T N 1.954 116.591 114.554 0.139 0.000 2.653 196 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 196 T C 1.761 176.598 174.700 0.228 0.000 1.035 196 T CA 2.263 64.512 62.100 0.248 0.000 1.154 196 T CB -0.761 68.210 68.868 0.172 0.000 0.862 196 T HN 0.486 nan 8.240 nan 0.000 0.441 197 A N 1.185 124.074 122.820 0.115 0.000 1.940 197 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 197 A C 2.594 180.183 177.584 0.008 0.000 1.176 197 A CA 1.977 54.041 52.037 0.045 0.000 0.631 197 A CB -0.977 18.036 19.000 0.022 0.000 0.814 197 A HN 0.548 nan 8.150 nan 0.000 0.446 198 A N -1.882 120.961 122.820 0.037 0.000 1.929 198 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 198 A C 2.084 179.672 177.584 0.007 0.000 1.176 198 A CA 1.456 53.501 52.037 0.013 0.000 0.628 198 A CB -0.819 18.200 19.000 0.032 0.000 0.816 198 A HN 0.757 nan 8.150 nan 0.000 0.444 199 H N -0.468 118.561 119.070 -0.069 0.000 2.428 199 H HA 0.039 4.595 4.556 -0.000 0.000 0.296 199 H C 1.834 177.008 175.328 -0.257 0.000 1.062 199 H CA 1.310 57.254 56.048 -0.173 0.000 1.350 199 H CB 0.063 29.678 29.762 -0.244 0.000 1.403 199 H HN 0.466 nan 8.280 nan 0.000 0.533 200 I N 0.351 120.774 120.570 -0.245 0.000 2.315 200 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 200 I C 2.764 178.645 176.117 -0.393 0.000 1.117 200 I CA 0.813 61.885 61.300 -0.379 0.000 1.404 200 I CB -0.194 37.594 38.000 -0.353 0.000 1.071 200 I HN 0.158 nan 8.210 nan 0.000 0.419 201 R N 0.706 121.048 120.500 -0.263 0.000 2.083 201 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 201 R C 2.164 178.318 176.300 -0.244 0.000 1.137 201 R CA 1.710 57.682 56.100 -0.213 0.000 0.951 201 R CB -0.324 29.899 30.300 -0.129 0.000 0.851 201 R HN 0.389 nan 8.270 nan 0.000 0.434 202 N N 0.658 119.188 118.700 -0.284 0.000 2.120 202 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 202 N C 1.861 177.049 175.510 -0.538 0.000 1.024 202 N CA 1.109 53.950 53.050 -0.349 0.000 0.852 202 N CB -0.229 38.096 38.487 -0.271 0.000 1.003 202 N HN 0.208 nan 8.380 nan 0.000 0.424 203 L N 0.827 121.705 121.223 -0.575 0.000 2.046 203 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 203 L C 1.864 178.573 176.870 -0.268 0.000 1.077 203 L CA 0.910 55.471 54.840 -0.466 0.000 0.747 203 L CB -0.389 41.450 42.059 -0.367 0.000 0.896 203 L HN 0.149 nan 8.230 nan 0.000 0.432 204 N N 0.134 118.703 118.700 -0.218 0.000 2.270 204 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 204 N C 1.879 177.346 175.510 -0.071 0.000 1.016 204 N CA 1.323 54.323 53.050 -0.082 0.000 0.870 204 N CB -0.076 38.364 38.487 -0.078 0.000 0.979 204 N HN 0.294 nan 8.380 nan 0.000 0.431 205 A N 1.005 123.746 122.820 -0.131 0.000 1.933 205 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 205 A C 2.358 179.942 177.584 0.001 0.000 1.175 205 A CA 1.873 53.885 52.037 -0.041 0.000 0.628 205 A CB -0.656 18.315 19.000 -0.049 0.000 0.814 205 A HN 0.313 nan 8.150 nan 0.000 0.444 206 A N -0.314 122.394 122.820 -0.187 0.000 1.898 206 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 206 A C 2.186 179.742 177.584 -0.046 0.000 1.181 206 A CA 2.002 53.934 52.037 -0.174 0.000 0.620 206 A CB -0.416 18.342 19.000 -0.403 0.000 0.819 206 A HN 0.463 nan 8.150 nan 0.000 0.442 207 R N -0.484 119.999 120.500 -0.029 0.000 2.081 207 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 207 R C 1.886 178.199 176.300 0.022 0.000 1.131 207 R CA 1.611 57.725 56.100 0.023 0.000 0.960 207 R CB -0.909 29.427 30.300 0.061 0.000 0.856 207 R HN 0.397 nan 8.270 nan 0.000 0.436 208 L N 0.354 121.552 121.223 -0.042 0.000 2.042 208 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 208 L C 2.110 178.995 176.870 0.025 0.000 1.076 208 L CA 2.239 56.949 54.840 -0.216 0.000 0.749 208 L CB -1.041 40.828 42.059 -0.317 0.000 0.893 208 L HN 0.303 nan 8.230 nan 0.000 0.432 209 A N -0.477 122.372 122.820 0.048 0.000 1.851 209 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 209 A C 2.479 179.978 177.584 -0.141 0.000 1.195 209 A CA 2.403 54.305 52.037 -0.225 0.000 0.622 209 A CB -1.410 17.356 19.000 -0.389 0.000 0.831 209 A HN 0.582 nan 8.150 nan 0.000 0.444 210 A N -0.206 122.572 122.820 -0.070 0.000 1.883 210 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 210 A C 1.796 179.377 177.584 -0.004 0.000 1.186 210 A CA 2.154 54.170 52.037 -0.034 0.000 0.624 210 A CB -0.771 18.239 19.000 0.017 0.000 0.822 210 A HN 0.500 nan 8.150 nan 0.000 0.444 211 D N -0.408 120.000 120.400 0.013 0.000 2.097 211 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 211 D C 2.048 178.388 176.300 0.066 0.000 0.989 211 D CA 1.473 55.508 54.000 0.058 0.000 0.827 211 D CB -0.569 40.318 40.800 0.145 0.000 0.966 211 D HN 0.194 nan 8.370 nan 0.000 0.456 212 V N 1.037 120.979 119.914 0.046 0.000 2.407 212 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 212 V C 2.306 178.424 176.094 0.040 0.000 1.055 212 V CA 1.161 63.493 62.300 0.055 0.000 1.049 212 V CB -0.291 31.583 31.823 0.086 0.000 0.662 212 V HN 0.240 nan 8.190 nan 0.000 0.455 213 M N -0.577 119.010 119.600 -0.021 0.000 2.394 213 M HA 0.141 4.621 4.480 -0.000 0.000 0.264 213 M C 1.700 178.068 176.300 0.113 0.000 1.073 213 M CA 1.313 56.596 55.300 -0.029 0.000 1.111 213 M CB -1.153 31.283 32.600 -0.274 0.000 1.401 213 M HN 0.570 nan 8.290 nan 0.000 0.448 214 G N 2.332 111.181 108.800 0.082 0.000 2.212 214 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.255 214 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.255 214 G C 0.149 175.117 174.900 0.113 0.000 1.062 214 G CA 0.517 45.681 45.100 0.107 0.000 0.815 214 G HN 0.590 nan 8.290 nan 0.000 0.497 215 T N -2.492 112.113 114.554 0.085 0.000 2.893 215 T HA 0.770 5.120 4.350 -0.000 0.000 0.291 215 T C -2.462 172.290 174.700 0.087 0.000 1.028 215 T CA -1.593 60.555 62.100 0.079 0.000 0.995 215 T CB 3.302 72.202 68.868 0.053 0.000 1.051 215 T HN -0.004 nan 8.240 nan 0.000 0.470 216 P HA 0.210 nan 4.420 nan 0.000 0.227 216 P C -0.078 177.219 177.300 -0.005 0.000 1.801 216 P CA -0.337 62.787 63.100 0.040 0.000 0.971 216 P CB -0.873 30.735 31.700 -0.153 0.000 1.653 217 T N 1.371 115.948 114.554 0.039 0.000 2.933 217 T HA 0.056 4.406 4.350 -0.000 0.000 0.306 217 T C 0.623 175.357 174.700 0.057 0.000 1.045 217 T CA 0.349 62.471 62.100 0.037 0.000 1.143 217 T CB 0.211 69.101 68.868 0.036 0.000 1.003 217 T HN -0.047 nan 8.240 nan 0.000 0.540 218 L N 3.253 124.512 121.223 0.059 0.000 2.371 218 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 218 L C 0.303 177.243 176.870 0.118 0.000 1.124 218 L CA 0.268 55.168 54.840 0.099 0.000 0.816 218 L CB 0.462 42.589 42.059 0.113 0.000 1.129 218 L HN 0.573 nan 8.230 nan 0.000 0.448 219 I N 2.871 123.539 120.570 0.162 0.000 2.406 219 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 219 I C -0.897 175.367 176.117 0.244 0.000 0.999 219 I CA -0.695 60.735 61.300 0.216 0.000 1.124 219 I CB 1.843 39.957 38.000 0.189 0.000 1.289 219 I HN 0.132 nan 8.210 nan 0.000 0.441 220 V N 6.011 126.108 119.914 0.305 0.000 2.357 220 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 220 V C 0.341 176.692 176.094 0.428 0.000 1.018 220 V CA -0.597 61.917 62.300 0.356 0.000 0.841 220 V CB 1.433 33.482 31.823 0.377 0.000 0.991 220 V HN 0.802 nan 8.190 nan 0.000 0.437 221 A N 5.748 128.799 122.820 0.385 0.000 2.289 221 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 221 A C 0.075 177.893 177.584 0.391 0.000 1.208 221 A CA -0.516 51.748 52.037 0.378 0.000 0.845 221 A CB 0.429 19.607 19.000 0.296 0.000 1.125 221 A HN 0.895 nan 8.150 nan 0.000 0.517 222 R N 1.736 122.385 120.500 0.248 0.000 2.562 222 R HA 0.586 4.926 4.340 -0.000 0.000 0.298 222 R C -0.861 175.369 176.300 -0.116 0.000 0.961 222 R CA -0.137 55.913 56.100 -0.082 0.000 0.881 222 R CB 1.568 31.543 30.300 -0.543 0.000 1.159 222 R HN 0.607 nan 8.270 nan 0.000 0.450 223 T N 1.284 115.767 114.554 -0.119 0.000 2.824 223 T HA 0.228 4.578 4.350 -0.000 0.000 0.280 223 T C -0.285 174.251 174.700 -0.272 0.000 0.995 223 T CA -0.622 61.414 62.100 -0.106 0.000 1.009 223 T CB 1.095 69.986 68.868 0.037 0.000 0.955 223 T HN 0.675 nan 8.240 nan 0.000 0.452 224 D N 3.693 123.942 120.400 -0.250 0.000 2.427 224 D HA 0.224 4.864 4.640 -0.000 0.000 0.224 224 D C 1.380 177.562 176.300 -0.197 0.000 1.157 224 D CA -0.052 53.794 54.000 -0.256 0.000 0.828 224 D CB 0.591 41.240 40.800 -0.251 0.000 0.974 224 D HN 0.651 nan 8.370 nan 0.000 0.498 225 A N 0.637 123.349 122.820 -0.179 0.000 2.209 225 A HA -0.115 4.205 4.320 -0.000 0.000 0.212 225 A C 2.028 179.514 177.584 -0.162 0.000 1.158 225 A CA 0.557 52.491 52.037 -0.172 0.000 0.742 225 A CB -0.054 18.827 19.000 -0.198 0.000 0.790 225 A HN 0.109 nan 8.150 nan 0.000 0.472 226 E N 0.175 120.282 120.200 -0.155 0.000 2.072 226 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 226 E C 1.759 178.303 176.600 -0.093 0.000 0.985 226 E CA 1.328 57.655 56.400 -0.121 0.000 0.801 226 E CB -0.051 29.579 29.700 -0.116 0.000 0.750 226 E HN 0.521 nan 8.360 nan 0.000 0.452 227 A N 0.186 122.947 122.820 -0.098 0.000 2.229 227 A HA 0.471 4.791 4.320 -0.000 0.000 0.211 227 A C 0.994 178.532 177.584 -0.076 0.000 1.193 227 A CA 0.422 52.416 52.037 -0.071 0.000 0.879 227 A CB 0.281 19.247 19.000 -0.057 0.000 0.911 227 A HN 0.201 nan 8.150 nan 0.000 0.492 228 A N 0.767 123.527 122.820 -0.101 0.000 2.451 228 A HA 0.444 4.764 4.320 -0.000 0.000 0.266 228 A C 0.621 178.157 177.584 -0.079 0.000 1.119 228 A CA -0.068 51.908 52.037 -0.102 0.000 0.786 228 A CB 0.019 18.942 19.000 -0.128 0.000 1.061 228 A HN 0.358 nan 8.150 nan 0.000 0.503 229 K N 2.096 122.459 120.400 -0.063 0.000 2.373 229 K HA 0.334 4.654 4.320 -0.000 0.000 0.202 229 K C -0.631 175.953 176.600 -0.027 0.000 1.025 229 K CA 0.263 56.528 56.287 -0.036 0.000 1.115 229 K CB 0.108 32.597 32.500 -0.019 0.000 0.858 229 K HN 0.675 nan 8.250 nan 0.000 0.525 230 L N 1.074 122.260 121.223 -0.063 0.000 2.371 230 L HA 0.569 4.909 4.340 -0.000 0.000 0.262 230 L C -1.343 175.466 176.870 -0.101 0.000 1.006 230 L CA -1.338 53.462 54.840 -0.067 0.000 0.818 230 L CB 2.007 43.979 42.059 -0.145 0.000 1.354 230 L HN -0.146 nan 8.230 nan 0.000 0.415 231 L N 0.121 121.330 121.223 -0.024 0.000 2.482 231 L HA 0.440 4.780 4.340 -0.000 0.000 0.263 231 L C 0.787 177.734 176.870 0.128 0.000 0.957 231 L CA -0.030 54.812 54.840 0.004 0.000 0.836 231 L CB 2.203 44.281 42.059 0.032 0.000 1.324 231 L HN 0.742 nan 8.230 nan 0.000 0.406 232 T N -0.469 114.143 114.554 0.096 0.000 2.821 232 T HA 0.110 4.460 4.350 -0.000 0.000 0.267 232 T C 0.736 175.637 174.700 0.335 0.000 1.046 232 T CA 1.071 63.324 62.100 0.255 0.000 1.139 232 T CB -0.238 68.724 68.868 0.156 0.000 0.871 232 T HN 0.583 nan 8.240 nan 0.000 0.454 233 S N 1.045 116.843 115.700 0.163 0.000 2.535 233 S HA 0.366 4.836 4.470 -0.000 0.000 0.272 233 S C -1.040 173.398 174.600 -0.271 0.000 1.149 233 S CA -0.513 57.696 58.200 0.016 0.000 0.888 233 S CB 1.691 64.930 63.200 0.066 0.000 1.110 233 S HN 0.419 nan 8.310 nan 0.000 0.463 234 D N 3.452 123.434 120.400 -0.696 0.000 2.325 234 D HA 0.007 4.647 4.640 -0.000 0.000 0.234 234 D C 1.347 177.543 176.300 -0.174 0.000 1.122 234 D CA -0.227 53.495 54.000 -0.464 0.000 0.850 234 D CB -0.134 40.302 40.800 -0.606 0.000 0.921 234 D HN 0.419 nan 8.370 nan 0.000 0.513 235 I N 0.935 121.440 120.570 -0.108 0.000 2.423 235 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 235 I C 0.236 176.347 176.117 -0.010 0.000 1.151 235 I CA 0.734 62.015 61.300 -0.032 0.000 1.421 235 I CB -0.272 37.725 38.000 -0.005 0.000 1.079 235 I HN -0.103 nan 8.210 nan 0.000 0.431 236 D N 0.543 120.939 120.400 -0.006 0.000 2.339 236 D HA 0.024 4.664 4.640 -0.000 0.000 0.241 236 D C 1.110 177.425 176.300 0.024 0.000 1.183 236 D CA 0.077 54.087 54.000 0.018 0.000 0.859 236 D CB 1.098 41.919 40.800 0.035 0.000 1.067 236 D HN 0.241 nan 8.370 nan 0.000 0.484 237 E N 2.309 122.524 120.200 0.025 0.000 2.187 237 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 237 E C 1.670 178.291 176.600 0.035 0.000 1.004 237 E CA 1.250 57.665 56.400 0.025 0.000 0.813 237 E CB 0.224 29.936 29.700 0.019 0.000 0.736 237 E HN 0.444 nan 8.360 nan 0.000 0.468 238 R N 0.377 120.909 120.500 0.054 0.000 2.193 238 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 238 R C 1.012 177.396 176.300 0.141 0.000 1.110 238 R CA 1.183 57.334 56.100 0.084 0.000 0.988 238 R CB 0.073 30.427 30.300 0.090 0.000 0.871 238 R HN 0.184 nan 8.270 nan 0.000 0.458 239 D N -0.126 120.344 120.400 0.118 0.000 2.366 239 D HA -0.036 4.603 4.640 -0.000 0.000 0.205 239 D C 1.539 177.911 176.300 0.120 0.000 1.022 239 D CA 0.475 54.578 54.000 0.171 0.000 0.868 239 D CB 0.163 41.013 40.800 0.084 0.000 0.953 239 D HN 0.247 nan 8.370 nan 0.000 0.514 240 Q N 0.387 120.217 119.800 0.049 0.000 2.170 240 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 240 Q C -0.733 175.261 176.000 -0.009 0.000 0.976 240 Q CA 1.016 56.855 55.803 0.059 0.000 0.858 240 Q CB -0.703 28.096 28.738 0.103 0.000 0.907 240 Q HN 0.275 nan 8.270 nan 0.000 0.433 241 P HA -0.119 nan 4.420 nan 0.000 0.228 241 P C 0.006 176.962 177.300 -0.573 0.000 1.151 241 P CA 1.111 63.953 63.100 -0.431 0.000 0.770 241 P CB 0.061 31.336 31.700 -0.709 0.000 0.786 242 F N -2.608 117.337 119.950 -0.008 0.000 2.678 242 F HA 0.138 4.665 4.527 -0.000 0.000 0.305 242 F C 0.810 176.567 175.800 -0.071 0.000 1.090 242 F CA -0.308 57.675 58.000 -0.029 0.000 1.272 242 F CB -0.201 38.782 39.000 -0.028 0.000 1.060 242 F HN -0.386 nan 8.300 nan 0.000 0.576 243 V N 1.104 120.997 119.914 -0.034 0.000 2.498 243 V HA 0.094 4.214 4.120 -0.000 0.000 0.279 243 V C -0.131 175.806 176.094 -0.263 0.000 1.048 243 V CA -0.688 61.471 62.300 -0.235 0.000 0.967 243 V CB 1.259 32.727 31.823 -0.592 0.000 0.988 243 V HN -0.013 nan 8.190 nan 0.000 0.473 244 D N 3.544 123.845 120.400 -0.165 0.000 2.422 244 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 244 D C 0.299 176.546 176.300 -0.088 0.000 1.190 244 D CA -0.034 53.923 54.000 -0.071 0.000 0.905 244 D CB 0.544 41.340 40.800 -0.007 0.000 1.034 244 D HN 0.500 nan 8.370 nan 0.000 0.507 245 Y N 1.990 122.341 120.300 0.085 0.000 2.475 245 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 245 Y C 2.544 178.478 175.900 0.056 0.000 1.121 245 Y CA 1.195 59.348 58.100 0.089 0.000 1.257 245 Y CB -0.320 38.187 38.460 0.078 0.000 1.026 245 Y HN 0.552 nan 8.280 nan 0.000 0.555 246 E N 0.641 120.944 120.200 0.172 0.000 2.077 246 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 246 E C 2.297 178.940 176.600 0.071 0.000 0.989 246 E CA 1.437 57.899 56.400 0.103 0.000 0.800 246 E CB -1.045 28.699 29.700 0.074 0.000 0.746 246 E HN 0.466 nan 8.360 nan 0.000 0.452 247 A N -0.353 122.500 122.820 0.055 0.000 2.119 247 A HA 0.457 4.777 4.320 -0.000 0.000 0.217 247 A C 1.946 179.543 177.584 0.021 0.000 1.153 247 A CA 1.506 53.561 52.037 0.031 0.000 0.692 247 A CB -0.857 18.157 19.000 0.022 0.000 0.799 247 A HN 1.762 nan 8.150 nan 0.000 0.458 248 G N -1.122 107.697 108.800 0.031 0.000 2.828 248 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.463 248 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.463 248 G C -0.343 174.519 174.900 -0.063 0.000 1.394 248 G CA -0.247 44.852 45.100 -0.002 0.000 0.862 248 G HN 0.692 nan 8.290 nan 0.000 0.540 249 R N 0.010 120.428 120.500 -0.136 0.000 2.528 249 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 249 R C 1.227 177.456 176.300 -0.118 0.000 1.056 249 R CA 0.009 55.985 56.100 -0.206 0.000 1.117 249 R CB 0.771 30.864 30.300 -0.345 0.000 1.085 249 R HN 0.932 nan 8.270 nan 0.000 0.530 250 T N -1.619 112.879 114.554 -0.093 0.000 2.726 250 T HA 0.164 4.514 4.350 -0.000 0.000 0.294 250 T C 1.438 176.055 174.700 -0.137 0.000 1.013 250 T CA -0.208 61.848 62.100 -0.072 0.000 0.996 250 T CB 1.081 69.948 68.868 -0.001 0.000 1.016 250 T HN 0.615 nan 8.240 nan 0.000 0.529 251 A N 0.303 123.054 122.820 -0.115 0.000 2.024 251 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 251 A C 2.006 179.470 177.584 -0.200 0.000 1.164 251 A CA 1.623 53.584 52.037 -0.127 0.000 0.643 251 A CB -0.984 17.964 19.000 -0.086 0.000 0.806 251 A HN 0.924 nan 8.150 nan 0.000 0.451 252 E N -1.391 118.618 120.200 -0.318 0.000 2.482 252 E HA 0.300 4.650 4.350 -0.000 0.000 0.196 252 E C 1.213 177.447 176.600 -0.609 0.000 1.047 252 E CA 0.664 56.746 56.400 -0.530 0.000 0.869 252 E CB -0.163 28.999 29.700 -0.897 0.000 0.836 252 E HN 0.754 nan 8.360 nan 0.000 0.520 253 G N 0.125 108.662 108.800 -0.439 0.000 2.141 253 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 253 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 253 G C -0.204 174.547 174.900 -0.249 0.000 0.982 253 G CA -0.331 44.578 45.100 -0.319 0.000 0.662 253 G HN 0.133 nan 8.290 nan 0.000 0.527 254 F N 0.132 120.034 119.950 -0.080 0.000 2.389 254 F HA 0.671 5.198 4.527 -0.000 0.000 0.337 254 F C 0.954 176.694 175.800 -0.101 0.000 1.112 254 F CA -1.487 56.502 58.000 -0.018 0.000 1.192 254 F CB 0.282 39.286 39.000 0.006 0.000 1.185 254 F HN 0.064 nan 8.300 nan 0.000 0.552 255 Y N 0.754 121.165 120.300 0.186 0.000 2.307 255 Y HA 0.307 4.857 4.550 -0.000 0.000 0.324 255 Y C 0.308 176.228 175.900 0.034 0.000 1.238 255 Y CA -0.540 57.595 58.100 0.059 0.000 1.280 255 Y CB 0.638 39.097 38.460 -0.002 0.000 1.248 255 Y HN 0.438 nan 8.280 nan 0.000 0.508 256 Q N 2.433 122.303 119.800 0.118 0.000 2.241 256 Q HA 0.613 4.953 4.340 -0.000 0.000 0.254 256 Q C -0.879 175.138 176.000 0.028 0.000 0.917 256 Q CA -0.994 54.844 55.803 0.058 0.000 0.919 256 Q CB 2.129 30.887 28.738 0.032 0.000 1.237 256 Q HN 0.565 nan 8.270 nan 0.000 0.434 257 V N -1.223 118.704 119.914 0.021 0.000 3.074 257 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 257 V C -0.911 175.200 176.094 0.029 0.000 1.117 257 V CA -1.336 60.978 62.300 0.024 0.000 1.014 257 V CB 1.893 33.730 31.823 0.023 0.000 1.057 257 V HN 0.616 nan 8.190 nan 0.000 0.438 258 K N 3.769 124.210 120.400 0.069 0.000 2.263 258 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 258 K C 0.012 176.627 176.600 0.025 0.000 1.089 258 K CA -0.309 56.018 56.287 0.066 0.000 0.907 258 K CB 0.343 32.914 32.500 0.118 0.000 1.148 258 K HN 0.913 nan 8.250 nan 0.000 0.470 259 N N 1.953 120.644 118.700 -0.016 0.000 2.467 259 N HA 0.439 5.179 4.740 -0.000 0.000 0.262 259 N C 0.361 175.834 175.510 -0.061 0.000 1.234 259 N CA -0.044 52.968 53.050 -0.062 0.000 0.952 259 N CB 1.267 39.720 38.487 -0.058 0.000 1.158 259 N HN 0.611 nan 8.380 nan 0.000 0.463 260 G N -0.332 108.410 108.800 -0.097 0.000 2.320 260 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.274 260 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.274 260 G C 0.191 175.041 174.900 -0.083 0.000 1.324 260 G CA -0.132 44.926 45.100 -0.069 0.000 0.957 260 G HN 0.539 nan 8.290 nan 0.000 0.481 261 I N 0.894 121.444 120.570 -0.032 0.000 2.361 261 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 261 I C 2.354 178.477 176.117 0.010 0.000 1.133 261 I CA 2.615 63.921 61.300 0.010 0.000 1.413 261 I CB -0.239 37.793 38.000 0.053 0.000 1.073 261 I HN 0.657 nan 8.210 nan 0.000 0.424 262 E N 0.868 121.058 120.200 -0.016 0.000 2.047 262 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 262 E C -0.614 175.856 176.600 -0.216 0.000 0.987 262 E CA 1.502 57.907 56.400 0.007 0.000 0.799 262 E CB -1.165 28.642 29.700 0.177 0.000 0.752 262 E HN 0.489 nan 8.360 nan 0.000 0.449 263 P HA -0.069 nan 4.420 nan 0.000 0.223 263 P C 1.088 178.160 177.300 -0.381 0.000 1.151 263 P CA 0.958 63.478 63.100 -0.965 0.000 0.787 263 P CB -0.038 30.976 31.700 -1.145 0.000 0.788 264 C N -0.458 118.723 119.300 -0.198 0.000 2.446 264 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 264 C C 2.878 177.955 174.990 0.144 0.000 1.275 264 C CA 0.341 59.339 59.018 -0.033 0.000 1.727 264 C CB -1.659 26.066 27.740 -0.026 0.000 2.010 264 C HN 0.144 nan 8.230 nan 0.000 0.486 265 I N 1.488 122.146 120.570 0.146 0.000 2.179 265 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 265 I C 2.765 178.889 176.117 0.010 0.000 1.088 265 I CA 1.725 63.088 61.300 0.105 0.000 1.357 265 I CB -0.517 37.519 38.000 0.059 0.000 1.051 265 I HN 0.286 nan 8.210 nan 0.000 0.409 266 A N 0.623 123.439 122.820 -0.007 0.000 1.877 266 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 266 A C 2.389 179.914 177.584 -0.097 0.000 1.186 266 A CA 1.539 53.580 52.037 0.007 0.000 0.620 266 A CB -0.590 18.488 19.000 0.130 0.000 0.822 266 A HN 0.281 nan 8.150 nan 0.000 0.443 267 R N -0.576 119.798 120.500 -0.210 0.000 2.073 267 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 267 R C 2.519 178.367 176.300 -0.753 0.000 1.134 267 R CA 1.293 57.072 56.100 -0.535 0.000 0.952 267 R CB -0.509 29.492 30.300 -0.498 0.000 0.850 267 R HN 0.519 nan 8.270 nan 0.000 0.433 268 A N 1.155 123.806 122.820 -0.281 0.000 1.883 268 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 268 A C 2.154 179.728 177.584 -0.017 0.000 1.186 268 A CA 1.458 53.477 52.037 -0.030 0.000 0.624 268 A CB -0.577 18.560 19.000 0.228 0.000 0.822 268 A HN 0.229 nan 8.150 nan 0.000 0.444 269 I N -0.439 120.117 120.570 -0.024 0.000 2.286 269 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 269 I C 2.893 179.080 176.117 0.116 0.000 1.115 269 I CA 0.934 62.283 61.300 0.082 0.000 1.392 269 I CB -0.249 37.790 38.000 0.065 0.000 1.065 269 I HN 0.372 nan 8.210 nan 0.000 0.418 270 A N 0.205 123.041 122.820 0.027 0.000 1.930 270 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 270 A C 2.050 179.828 177.584 0.324 0.000 1.175 270 A CA 1.358 53.472 52.037 0.127 0.000 0.627 270 A CB -0.699 18.332 19.000 0.052 0.000 0.815 270 A HN 0.380 nan 8.150 nan 0.000 0.443 271 Y N -0.162 120.267 120.300 0.216 0.000 2.373 271 Y HA 0.105 4.655 4.550 -0.000 0.000 0.293 271 Y C 2.832 178.843 175.900 0.186 0.000 1.129 271 Y CA -0.228 58.023 58.100 0.251 0.000 1.226 271 Y CB -1.339 37.261 38.460 0.234 0.000 1.000 271 Y HN 0.330 nan 8.280 nan 0.000 0.549 272 A N 1.220 124.151 122.820 0.186 0.000 1.896 272 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 272 A C -0.053 177.414 177.584 -0.195 0.000 1.206 272 A CA 2.212 54.198 52.037 -0.086 0.000 0.647 272 A CB -1.927 16.805 19.000 -0.446 0.000 0.828 272 A HN 0.310 nan 8.150 nan 0.000 0.455 273 P HA -0.068 nan 4.420 nan 0.000 0.230 273 P C 0.063 177.060 177.300 -0.504 0.000 1.158 273 P CA 0.929 63.751 63.100 -0.464 0.000 0.769 273 P CB -0.156 31.154 31.700 -0.651 0.000 0.807 274 Y N -1.108 119.202 120.300 0.017 0.000 2.555 274 Y HA 0.239 4.788 4.550 -0.000 0.000 0.259 274 Y C 1.314 177.221 175.900 0.012 0.000 1.179 274 Y CA -0.703 57.396 58.100 -0.002 0.000 1.230 274 Y CB -0.333 38.117 38.460 -0.017 0.000 1.146 274 Y HN 0.101 nan 8.280 nan 0.000 0.526 275 C N -3.583 115.801 119.300 0.140 0.000 3.332 275 C HA 0.512 4.972 4.460 -0.000 0.000 0.329 275 C C 0.486 175.571 174.990 0.158 0.000 1.434 275 C CA -0.705 58.408 59.018 0.160 0.000 1.314 275 C CB 1.798 29.660 27.740 0.203 0.000 1.664 275 C HN 0.211 nan 8.230 nan 0.000 0.457 276 D N -0.012 120.508 120.400 0.199 0.000 2.380 276 D HA 0.298 4.938 4.640 -0.000 0.000 0.212 276 D C -0.262 176.173 176.300 0.225 0.000 1.021 276 D CA 0.939 55.084 54.000 0.241 0.000 0.884 276 D CB 0.519 41.497 40.800 0.297 0.000 1.001 276 D HN 0.418 nan 8.370 nan 0.000 0.506 277 L N 0.686 122.046 121.223 0.228 0.000 2.409 277 L HA 0.437 4.777 4.340 -0.000 0.000 0.262 277 L C -0.716 176.339 176.870 0.309 0.000 0.992 277 L CA -0.567 54.418 54.840 0.242 0.000 0.817 277 L CB 2.881 45.085 42.059 0.242 0.000 1.350 277 L HN -0.230 nan 8.230 nan 0.000 0.411 278 I N 0.832 121.604 120.570 0.337 0.000 2.530 278 I HA 0.497 4.667 4.170 -0.000 0.000 0.297 278 I C -1.472 174.993 176.117 0.580 0.000 1.011 278 I CA -0.550 61.012 61.300 0.436 0.000 1.107 278 I CB 1.986 40.224 38.000 0.396 0.000 1.285 278 I HN 0.591 nan 8.210 nan 0.000 0.436 279 W N 8.322 129.816 121.300 0.322 0.000 2.900 279 W HA 0.573 5.233 4.660 -0.000 0.000 0.336 279 W C -1.773 174.784 176.519 0.064 0.000 1.064 279 W CA -1.768 55.715 57.345 0.230 0.000 1.237 279 W CB 1.583 31.172 29.460 0.215 0.000 1.391 279 W HN 0.415 nan 8.180 nan 0.000 0.468 280 M N 5.812 125.460 119.600 0.079 0.000 2.114 280 M HA 0.318 4.798 4.480 -0.000 0.000 0.332 280 M C -0.070 176.084 176.300 -0.243 0.000 1.014 280 M CA -0.202 54.880 55.300 -0.363 0.000 0.956 280 M CB 1.091 33.082 32.600 -1.015 0.000 1.551 280 M HN 0.398 nan 8.290 nan 0.000 0.427 281 E N 3.288 123.245 120.200 -0.405 0.000 2.413 281 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 281 E C -0.148 176.372 176.600 -0.134 0.000 1.015 281 E CA 0.502 56.759 56.400 -0.239 0.000 0.916 281 E CB 1.059 30.528 29.700 -0.385 0.000 0.947 281 E HN 0.763 nan 8.360 nan 0.000 0.440 282 T N -1.411 113.164 114.554 0.035 0.000 2.916 282 T HA 0.352 4.702 4.350 -0.000 0.000 0.292 282 T C 0.772 175.651 174.700 0.298 0.000 1.064 282 T CA -0.766 61.389 62.100 0.092 0.000 1.011 282 T CB 1.562 70.465 68.868 0.057 0.000 1.152 282 T HN 0.105 nan 8.240 nan 0.000 0.510 283 S N 0.464 116.237 115.700 0.122 0.000 2.501 283 S HA 0.405 4.875 4.470 -0.000 0.000 0.220 283 S C 0.829 175.330 174.600 -0.166 0.000 0.997 283 S CA 0.670 58.951 58.200 0.135 0.000 0.919 283 S CB -0.338 62.875 63.200 0.022 0.000 0.778 283 S HN 1.129 nan 8.310 nan 0.000 0.523 284 K N 1.640 121.700 120.400 -0.567 0.000 2.536 284 K HA 0.604 4.924 4.320 -0.000 0.000 0.269 284 K C -3.523 172.345 176.600 -1.221 0.000 0.965 284 K CA -2.094 53.505 56.287 -1.146 0.000 0.860 284 K CB 0.086 32.242 32.500 -0.572 0.000 1.423 284 K HN -0.115 nan 8.250 nan 0.000 0.438 285 P HA 0.256 nan 4.420 nan 0.000 0.274 285 P C -1.350 175.832 177.300 -0.198 0.000 1.470 285 P CA 0.332 63.022 63.100 -0.683 0.000 1.001 285 P CB 0.267 31.120 31.700 -1.411 0.000 1.332 286 D N 3.886 124.294 120.400 0.014 0.000 2.473 286 D HA 0.156 4.796 4.640 -0.000 0.000 0.253 286 D C 1.072 177.349 176.300 -0.038 0.000 1.233 286 D CA -0.468 53.522 54.000 -0.016 0.000 0.908 286 D CB 1.476 42.227 40.800 -0.082 0.000 1.170 286 D HN 0.080 nan 8.370 nan 0.000 0.558 287 L N 2.501 123.675 121.223 -0.083 0.000 2.201 287 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 287 L C 2.491 179.288 176.870 -0.122 0.000 1.105 287 L CA 1.040 55.737 54.840 -0.240 0.000 0.775 287 L CB -0.095 41.803 42.059 -0.269 0.000 0.913 287 L HN 0.418 nan 8.230 nan 0.000 0.440 288 A N -0.525 122.259 122.820 -0.060 0.000 1.855 288 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 288 A C 2.257 179.847 177.584 0.010 0.000 1.191 288 A CA 1.530 53.554 52.037 -0.023 0.000 0.613 288 A CB -0.568 18.420 19.000 -0.019 0.000 0.829 288 A HN 0.423 nan 8.150 nan 0.000 0.442 289 Q N -0.484 119.324 119.800 0.012 0.000 2.112 289 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 289 Q C 2.178 178.249 176.000 0.118 0.000 0.987 289 Q CA 1.794 57.630 55.803 0.054 0.000 0.858 289 Q CB -0.326 28.430 28.738 0.031 0.000 0.905 289 Q HN 0.613 nan 8.270 nan 0.000 0.420 290 A N 0.758 123.623 122.820 0.075 0.000 1.969 290 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 290 A C 2.060 179.807 177.584 0.272 0.000 1.169 290 A CA 1.376 53.499 52.037 0.143 0.000 0.635 290 A CB -0.513 18.352 19.000 -0.224 0.000 0.810 290 A HN 0.371 nan 8.150 nan 0.000 0.445 291 R N -0.441 120.134 120.500 0.126 0.000 2.066 291 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 291 R C 2.465 178.833 176.300 0.114 0.000 1.131 291 R CA 1.694 57.860 56.100 0.110 0.000 0.955 291 R CB -0.255 30.068 30.300 0.038 0.000 0.851 291 R HN 0.548 nan 8.270 nan 0.000 0.432 292 R N -0.286 120.280 120.500 0.111 0.000 2.083 292 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 292 R C 2.052 178.425 176.300 0.121 0.000 1.137 292 R CA 2.064 58.222 56.100 0.097 0.000 0.951 292 R CB -0.801 29.554 30.300 0.091 0.000 0.851 292 R HN 0.273 nan 8.270 nan 0.000 0.434 293 F N 1.031 121.017 119.950 0.060 0.000 2.095 293 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 293 F C 2.172 177.963 175.800 -0.014 0.000 1.104 293 F CA 1.790 59.826 58.000 0.059 0.000 1.232 293 F CB -0.779 38.307 39.000 0.143 0.000 0.987 293 F HN 0.198 nan 8.300 nan 0.000 0.475 294 A N 0.024 122.852 122.820 0.013 0.000 1.883 294 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 294 A C 2.124 179.475 177.584 -0.389 0.000 1.186 294 A CA 1.990 53.825 52.037 -0.336 0.000 0.624 294 A CB -0.990 17.930 19.000 -0.134 0.000 0.822 294 A HN 0.573 nan 8.150 nan 0.000 0.444 295 E N -0.371 119.764 120.200 -0.107 0.000 2.058 295 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 295 E C 2.350 178.901 176.600 -0.081 0.000 0.997 295 E CA 1.057 57.440 56.400 -0.028 0.000 0.801 295 E CB -0.303 29.404 29.700 0.013 0.000 0.746 295 E HN 0.627 nan 8.360 nan 0.000 0.450 296 A N 0.838 123.576 122.820 -0.136 0.000 1.873 296 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 296 A C 2.508 179.976 177.584 -0.193 0.000 1.186 296 A CA 1.190 53.146 52.037 -0.134 0.000 0.616 296 A CB -0.676 18.254 19.000 -0.117 0.000 0.823 296 A HN 0.121 nan 8.150 nan 0.000 0.442 297 V N -0.231 119.452 119.914 -0.386 0.000 2.343 297 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 297 V C 2.252 178.271 176.094 -0.126 0.000 1.051 297 V CA 2.354 64.448 62.300 -0.343 0.000 1.036 297 V CB -1.191 30.273 31.823 -0.598 0.000 0.654 297 V HN 0.751 nan 8.190 nan 0.000 0.451 298 H N 0.114 119.122 119.070 -0.103 0.000 2.462 298 H HA -0.051 4.505 4.556 -0.000 0.000 0.292 298 H C 2.337 177.635 175.328 -0.051 0.000 1.049 298 H CA 1.168 57.183 56.048 -0.054 0.000 1.334 298 H CB 0.001 29.726 29.762 -0.062 0.000 1.404 298 H HN 0.500 nan 8.280 nan 0.000 0.544 299 K N 1.193 121.621 120.400 0.047 0.000 2.063 299 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 299 K C 2.283 178.853 176.600 -0.051 0.000 1.048 299 K CA 1.325 57.609 56.287 -0.004 0.000 0.928 299 K CB -1.099 31.389 32.500 -0.021 0.000 0.713 299 K HN 0.415 nan 8.250 nan 0.000 0.442 300 A N -0.549 122.223 122.820 -0.081 0.000 1.970 300 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 300 A C 0.984 178.296 177.584 -0.454 0.000 1.170 300 A CA 0.916 52.812 52.037 -0.235 0.000 0.645 300 A CB 0.080 18.973 19.000 -0.179 0.000 0.816 300 A HN 0.661 nan 8.150 nan 0.000 0.447 301 H N -0.851 118.237 119.070 0.030 0.000 2.651 301 H HA 0.260 4.816 4.556 -0.000 0.000 0.252 301 H C -3.018 172.363 175.328 0.089 0.000 1.365 301 H CA -2.026 54.052 56.048 0.050 0.000 1.539 301 H CB 0.411 30.202 29.762 0.049 0.000 1.621 301 H HN 0.186 nan 8.280 nan 0.000 0.526 302 P HA 0.032 nan 4.420 nan 0.000 0.265 302 P C 1.167 178.462 177.300 -0.009 0.000 1.193 302 P CA 1.112 64.224 63.100 0.021 0.000 0.765 302 P CB 0.659 32.352 31.700 -0.011 0.000 0.823 303 G N 1.156 109.840 108.800 -0.192 0.000 2.168 303 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 303 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 303 G C 0.294 175.185 174.900 -0.015 0.000 0.977 303 G CA 0.169 45.178 45.100 -0.152 0.000 0.659 303 G HN 0.630 nan 8.290 nan 0.000 0.533 304 K N 0.537 121.019 120.400 0.137 0.000 2.412 304 K HA 0.496 4.816 4.320 -0.000 0.000 0.281 304 K C 0.901 177.602 176.600 0.168 0.000 1.027 304 K CA -0.225 56.165 56.287 0.172 0.000 0.989 304 K CB 0.098 32.709 32.500 0.184 0.000 0.935 304 K HN 0.287 nan 8.250 nan 0.000 0.475 305 L N 5.845 127.115 121.223 0.080 0.000 2.349 305 L HA 0.324 4.664 4.340 -0.000 0.000 0.275 305 L C -0.140 176.786 176.870 0.093 0.000 1.115 305 L CA -0.401 54.463 54.840 0.040 0.000 0.820 305 L CB 0.264 42.301 42.059 -0.035 0.000 1.135 305 L HN 0.452 nan 8.230 nan 0.000 0.445 306 L N 2.419 123.678 121.223 0.061 0.000 2.301 306 L HA 0.926 5.266 4.340 -0.000 0.000 0.264 306 L C -0.201 176.871 176.870 0.335 0.000 1.016 306 L CA -0.762 54.157 54.840 0.131 0.000 0.821 306 L CB 1.877 43.783 42.059 -0.255 0.000 1.346 306 L HN 0.683 nan 8.230 nan 0.000 0.429 307 A N 0.655 123.776 122.820 0.501 0.000 2.401 307 A HA 0.741 5.061 4.320 -0.000 0.000 0.310 307 A C -2.010 175.773 177.584 0.332 0.000 1.075 307 A CA -0.375 51.938 52.037 0.460 0.000 0.746 307 A CB 1.468 20.725 19.000 0.428 0.000 1.277 307 A HN 0.608 nan 8.150 nan 0.000 0.425 308 Y N 1.697 121.919 120.300 -0.130 0.000 2.442 308 Y HA 0.511 5.061 4.550 -0.000 0.000 0.344 308 Y C -0.371 174.934 175.900 -0.993 0.000 0.976 308 Y CA -0.786 57.057 58.100 -0.428 0.000 1.040 308 Y CB 1.796 39.983 38.460 -0.455 0.000 1.228 308 Y HN 0.713 nan 8.280 nan 0.000 0.451 309 N N 4.449 122.357 118.700 -1.320 0.000 2.420 309 N HA 0.187 4.927 4.740 -0.000 0.000 0.249 309 N C -1.489 173.709 175.510 -0.520 0.000 1.033 309 N CA -0.247 52.038 53.050 -1.275 0.000 0.944 309 N CB 0.410 38.539 38.487 -0.597 0.000 1.113 309 N HN 0.617 nan 8.380 nan 0.000 0.502 310 C N 2.951 122.069 119.300 -0.304 0.000 2.183 310 C HA 0.279 4.739 4.460 -0.000 0.000 0.409 310 C C 0.984 176.015 174.990 0.068 0.000 1.022 310 C CA -0.751 58.390 59.018 0.206 0.000 1.367 310 C CB -1.955 25.839 27.740 0.090 0.000 1.650 310 C HN 0.669 nan 8.230 nan 0.000 0.499 311 S N 2.923 118.492 115.700 -0.219 0.000 2.528 311 S HA 0.197 4.667 4.470 -0.000 0.000 0.277 311 S C -1.334 173.071 174.600 -0.325 0.000 1.297 311 S CA -0.841 57.004 58.200 -0.592 0.000 1.052 311 S CB 0.849 63.199 63.200 -1.417 0.000 0.917 311 S HN 0.446 nan 8.310 nan 0.000 0.492 312 P HA 0.029 nan 4.420 nan 0.000 0.230 312 P C 0.805 177.959 177.300 -0.243 0.000 1.158 312 P CA 0.611 63.612 63.100 -0.164 0.000 0.769 312 P CB 0.113 31.673 31.700 -0.233 0.000 0.807 313 S N -1.393 114.033 115.700 -0.457 0.000 2.603 313 S HA 0.018 4.487 4.470 -0.000 0.000 0.229 313 S C 0.479 174.870 174.600 -0.348 0.000 0.972 313 S CA 0.564 58.507 58.200 -0.428 0.000 0.935 313 S CB -0.675 62.194 63.200 -0.551 0.000 0.769 313 S HN 0.032 nan 8.310 nan 0.000 0.536 314 F N 2.191 121.931 119.950 -0.351 0.000 2.379 314 F HA 0.407 4.934 4.527 -0.000 0.000 0.332 314 F C 0.657 176.258 175.800 -0.331 0.000 1.096 314 F CA -2.553 55.161 58.000 -0.478 0.000 1.105 314 F CB 0.214 38.651 39.000 -0.938 0.000 1.189 314 F HN -0.094 nan 8.300 nan 0.000 0.515 315 N N 1.993 120.632 118.700 -0.101 0.000 2.469 315 N HA 0.022 4.762 4.740 -0.000 0.000 0.239 315 N C 0.269 175.711 175.510 -0.114 0.000 1.053 315 N CA -0.194 52.822 53.050 -0.058 0.000 0.937 315 N CB 0.248 38.700 38.487 -0.057 0.000 1.163 315 N HN 0.571 nan 8.380 nan 0.000 0.509 316 W N 3.132 124.369 121.300 -0.104 0.000 2.409 316 W HA -0.020 4.639 4.660 -0.000 0.000 0.299 316 W C 2.411 178.847 176.519 -0.138 0.000 1.203 316 W CA 1.767 59.026 57.345 -0.144 0.000 1.298 316 W CB -0.296 29.060 29.460 -0.173 0.000 1.127 316 W HN 0.609 nan 8.180 nan 0.000 0.528 317 K N 0.942 121.397 120.400 0.092 0.000 2.288 317 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 317 K C 1.651 178.237 176.600 -0.022 0.000 1.048 317 K CA 1.659 57.959 56.287 0.022 0.000 0.956 317 K CB -0.766 31.740 32.500 0.010 0.000 0.746 317 K HN 0.326 nan 8.250 nan 0.000 0.461 318 K N 0.345 120.719 120.400 -0.044 0.000 2.103 318 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 318 K C 1.656 178.195 176.600 -0.101 0.000 1.052 318 K CA 1.261 57.508 56.287 -0.067 0.000 0.945 318 K CB -0.017 32.441 32.500 -0.070 0.000 0.722 318 K HN 0.358 nan 8.250 nan 0.000 0.443 319 N N 0.211 118.818 118.700 -0.156 0.000 2.207 319 N HA 0.021 4.761 4.740 -0.000 0.000 0.182 319 N C 0.354 175.777 175.510 -0.146 0.000 1.020 319 N CA 0.804 53.731 53.050 -0.205 0.000 0.858 319 N CB 0.259 38.522 38.487 -0.373 0.000 0.991 319 N HN 0.113 nan 8.380 nan 0.000 0.427 320 L N 0.767 121.926 121.223 -0.106 0.000 2.350 320 L HA 0.302 4.642 4.340 -0.000 0.000 0.260 320 L C -0.792 176.067 176.870 -0.019 0.000 1.015 320 L CA -1.251 53.556 54.840 -0.056 0.000 0.821 320 L CB 1.990 44.024 42.059 -0.042 0.000 1.370 320 L HN -0.011 nan 8.230 nan 0.000 0.416 321 D N -1.404 118.991 120.400 -0.008 0.000 2.383 321 D HA 0.075 4.714 4.640 -0.000 0.000 0.248 321 D C 0.292 176.597 176.300 0.008 0.000 1.170 321 D CA -0.455 53.543 54.000 -0.002 0.000 0.977 321 D CB 0.764 41.561 40.800 -0.005 0.000 1.120 321 D HN 0.386 nan 8.370 nan 0.000 0.481 322 D N 0.143 120.544 120.400 0.002 0.000 2.158 322 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 322 D C 1.838 178.142 176.300 0.006 0.000 0.995 322 D CA 1.992 55.992 54.000 -0.000 0.000 0.846 322 D CB -0.384 40.412 40.800 -0.007 0.000 0.941 322 D HN 0.577 nan 8.370 nan 0.000 0.456 323 A N 0.054 122.880 122.820 0.010 0.000 1.970 323 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 323 A C 2.324 179.927 177.584 0.031 0.000 1.170 323 A CA 1.591 53.636 52.037 0.014 0.000 0.645 323 A CB -0.522 18.483 19.000 0.008 0.000 0.816 323 A HN 0.200 nan 8.150 nan 0.000 0.447 324 T N 0.334 114.916 114.554 0.046 0.000 2.812 324 T HA -0.009 4.341 4.350 -0.000 0.000 0.264 324 T C 1.770 176.561 174.700 0.150 0.000 1.042 324 T CA 1.272 63.427 62.100 0.091 0.000 1.140 324 T CB -0.363 68.556 68.868 0.086 0.000 0.870 324 T HN 0.399 nan 8.240 nan 0.000 0.445 325 I N 1.533 122.158 120.570 0.091 0.000 2.264 325 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 325 I C 2.865 179.003 176.117 0.035 0.000 1.111 325 I CA 1.120 62.455 61.300 0.058 0.000 1.382 325 I CB -0.400 37.608 38.000 0.013 0.000 1.060 325 I HN 0.215 nan 8.210 nan 0.000 0.418 326 A N 1.476 124.313 122.820 0.029 0.000 1.929 326 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 326 A C 2.266 179.869 177.584 0.031 0.000 1.176 326 A CA 1.587 53.632 52.037 0.012 0.000 0.628 326 A CB -0.366 18.637 19.000 0.005 0.000 0.816 326 A HN 0.537 nan 8.150 nan 0.000 0.444 327 K N -1.977 118.451 120.400 0.047 0.000 2.393 327 K HA 0.148 4.468 4.320 -0.000 0.000 0.193 327 K C 1.545 178.147 176.600 0.003 0.000 1.026 327 K CA 0.246 56.544 56.287 0.020 0.000 1.064 327 K CB -0.372 32.130 32.500 0.003 0.000 0.833 327 K HN 0.252 nan 8.250 nan 0.000 0.521 328 F N 3.002 122.888 119.950 -0.107 0.000 2.043 328 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 328 F C 2.421 178.060 175.800 -0.269 0.000 1.118 328 F CA 2.058 59.971 58.000 -0.144 0.000 1.202 328 F CB -0.019 38.950 39.000 -0.053 0.000 0.965 328 F HN 0.093 nan 8.300 nan 0.000 0.482 329 Q N -0.508 119.205 119.800 -0.144 0.000 2.119 329 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 329 Q C 2.548 178.004 176.000 -0.907 0.000 0.972 329 Q CA 1.576 57.064 55.803 -0.525 0.000 0.847 329 Q CB -0.427 28.060 28.738 -0.418 0.000 0.903 329 Q HN 0.543 nan 8.270 nan 0.000 0.433 330 R N 1.628 121.827 120.500 -0.502 0.000 2.083 330 R HA -0.181 4.158 4.340 -0.000 0.000 0.237 330 R C 1.821 177.964 176.300 -0.262 0.000 1.137 330 R CA 1.704 57.635 56.100 -0.282 0.000 0.951 330 R CB -1.179 29.106 30.300 -0.024 0.000 0.851 330 R HN 0.310 nan 8.270 nan 0.000 0.434 331 E N 0.825 120.864 120.200 -0.268 0.000 2.051 331 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 331 E C 2.310 178.745 176.600 -0.275 0.000 0.991 331 E CA 1.386 57.642 56.400 -0.240 0.000 0.799 331 E CB -0.290 29.249 29.700 -0.268 0.000 0.748 331 E HN 0.584 nan 8.360 nan 0.000 0.449 332 L N 0.507 121.461 121.223 -0.450 0.000 2.042 332 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 332 L C 2.627 179.441 176.870 -0.094 0.000 1.076 332 L CA 1.385 56.010 54.840 -0.357 0.000 0.749 332 L CB -0.955 40.705 42.059 -0.665 0.000 0.893 332 L HN 0.213 nan 8.230 nan 0.000 0.432 333 G N -0.348 108.298 108.800 -0.256 0.000 2.469 333 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 333 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 333 G C 1.705 176.626 174.900 0.035 0.000 1.136 333 G CA 0.914 45.983 45.100 -0.051 0.000 0.759 333 G HN 0.503 nan 8.290 nan 0.000 0.562 334 A N 0.307 123.124 122.820 -0.004 0.000 2.014 334 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 334 A C 2.366 179.962 177.584 0.020 0.000 1.163 334 A CA 1.289 53.332 52.037 0.009 0.000 0.652 334 A CB -0.241 18.753 19.000 -0.009 0.000 0.808 334 A HN 0.400 nan 8.150 nan 0.000 0.449 335 M N -1.522 118.106 119.600 0.047 0.000 2.476 335 M HA 0.125 4.605 4.480 -0.000 0.000 0.262 335 M C 1.426 177.760 176.300 0.056 0.000 1.079 335 M CA 1.088 56.438 55.300 0.084 0.000 1.104 335 M CB 0.150 32.858 32.600 0.180 0.000 1.409 335 M HN 0.607 nan 8.290 nan 0.000 0.467 336 G N -0.727 108.085 108.800 0.019 0.000 2.205 336 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.180 336 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.180 336 G C -0.395 174.450 174.900 -0.092 0.000 1.004 336 G CA -0.764 44.324 45.100 -0.020 0.000 0.670 336 G HN 0.408 nan 8.290 nan 0.000 0.496 337 Y N 2.056 122.402 120.300 0.075 0.000 2.530 337 Y HA 0.351 4.901 4.550 -0.000 0.000 0.340 337 Y C 1.718 177.678 175.900 0.101 0.000 1.247 337 Y CA -0.079 58.074 58.100 0.089 0.000 1.727 337 Y CB 0.639 39.108 38.460 0.016 0.000 1.613 337 Y HN -0.046 nan 8.280 nan 0.000 0.464 338 K N 1.597 122.128 120.400 0.219 0.000 2.459 338 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 338 K C -0.441 176.358 176.600 0.333 0.000 1.030 338 K CA 0.307 56.725 56.287 0.218 0.000 1.026 338 K CB 0.192 32.737 32.500 0.074 0.000 0.809 338 K HN 0.403 nan 8.250 nan 0.000 0.504 339 F N 1.521 121.590 119.950 0.199 0.000 2.536 339 F HA 0.284 4.811 4.527 -0.000 0.000 0.322 339 F C -1.123 174.835 175.800 0.263 0.000 1.144 339 F CA -0.699 57.430 58.000 0.214 0.000 0.924 339 F CB 1.327 40.430 39.000 0.171 0.000 1.181 339 F HN -0.199 nan 8.300 nan 0.000 0.438 340 Q N 6.547 126.135 119.800 -0.352 0.000 2.347 340 Q HA 0.597 4.937 4.340 -0.000 0.000 0.271 340 Q C -1.738 174.028 176.000 -0.390 0.000 1.064 340 Q CA -0.921 54.712 55.803 -0.282 0.000 0.800 340 Q CB 3.171 31.841 28.738 -0.113 0.000 1.304 340 Q HN 0.596 nan 8.270 nan 0.000 0.438 341 F N -0.879 118.770 119.950 -0.502 0.000 2.608 341 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 341 F C -1.081 174.512 175.800 -0.346 0.000 1.103 341 F CA -1.265 56.432 58.000 -0.504 0.000 0.954 341 F CB 0.826 39.368 39.000 -0.764 0.000 1.267 341 F HN 0.334 nan 8.300 nan 0.000 0.444 342 I N 3.616 124.113 120.570 -0.122 0.000 2.269 342 I HA 0.116 4.286 4.170 -0.000 0.000 0.293 342 I C 1.197 177.332 176.117 0.030 0.000 1.106 342 I CA -0.205 61.029 61.300 -0.110 0.000 1.248 342 I CB 1.263 39.196 38.000 -0.113 0.000 1.444 342 I HN 0.986 nan 8.210 nan 0.000 0.497 343 T N 3.924 118.494 114.554 0.026 0.000 2.635 343 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 343 T C 1.206 176.066 174.700 0.267 0.000 1.040 343 T CA 1.252 63.498 62.100 0.245 0.000 1.156 343 T CB -0.212 68.792 68.868 0.227 0.000 0.863 343 T HN 0.528 nan 8.240 nan 0.000 0.430 344 L N 0.864 122.142 121.223 0.092 0.000 2.791 344 L HA 0.515 4.855 4.340 -0.000 0.000 0.239 344 L C 2.671 179.685 176.870 0.239 0.000 1.203 344 L CA 0.015 54.908 54.840 0.089 0.000 1.002 344 L CB -0.605 41.326 42.059 -0.213 0.000 1.295 344 L HN 0.326 nan 8.230 nan 0.000 0.504 345 A N 1.071 124.002 122.820 0.185 0.000 1.883 345 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 345 A C 2.381 180.083 177.584 0.197 0.000 1.186 345 A CA 1.961 54.092 52.037 0.157 0.000 0.624 345 A CB -0.886 18.171 19.000 0.095 0.000 0.822 345 A HN 0.458 nan 8.150 nan 0.000 0.444 346 G N -1.196 107.730 108.800 0.211 0.000 2.476 346 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 346 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 346 G C 1.512 176.543 174.900 0.218 0.000 1.164 346 G CA 1.265 46.484 45.100 0.198 0.000 0.768 346 G HN 0.575 nan 8.290 nan 0.000 0.560 347 F N 0.676 120.692 119.950 0.111 0.000 2.146 347 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 347 F C 2.683 178.470 175.800 -0.022 0.000 1.096 347 F CA 1.773 59.811 58.000 0.063 0.000 1.275 347 F CB -0.096 38.958 39.000 0.090 0.000 1.008 347 F HN 0.178 nan 8.300 nan 0.000 0.480 348 H N -0.450 118.731 119.070 0.185 0.000 2.363 348 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 348 H C 2.253 177.600 175.328 0.032 0.000 1.074 348 H CA 1.485 57.569 56.048 0.060 0.000 1.354 348 H CB -0.465 29.352 29.762 0.091 0.000 1.397 348 H HN 0.350 nan 8.280 nan 0.000 0.516 349 Q N 1.488 121.385 119.800 0.162 0.000 2.050 349 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 349 Q C 2.509 178.567 176.000 0.098 0.000 0.980 349 Q CA 1.117 57.002 55.803 0.137 0.000 0.840 349 Q CB -0.525 28.277 28.738 0.107 0.000 0.898 349 Q HN 0.463 nan 8.270 nan 0.000 0.424 350 L N 0.849 122.091 121.223 0.031 0.000 2.017 350 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 350 L C 2.098 178.929 176.870 -0.064 0.000 1.073 350 L CA 1.531 56.361 54.840 -0.015 0.000 0.745 350 L CB -0.364 41.680 42.059 -0.025 0.000 0.894 350 L HN 0.208 nan 8.230 nan 0.000 0.432 351 N N -1.254 117.336 118.700 -0.184 0.000 2.171 351 N HA -0.217 4.523 4.740 -0.000 0.000 0.184 351 N C 1.801 177.309 175.510 -0.004 0.000 1.021 351 N CA 1.437 54.364 53.050 -0.205 0.000 0.854 351 N CB -0.296 37.859 38.487 -0.553 0.000 0.994 351 N HN 0.388 nan 8.380 nan 0.000 0.426 352 Y N 2.025 122.294 120.300 -0.051 0.000 2.070 352 Y HA -0.155 4.395 4.550 -0.000 0.000 0.280 352 Y C 2.469 178.417 175.900 0.080 0.000 1.148 352 Y CA 1.998 60.125 58.100 0.045 0.000 1.125 352 Y CB -0.941 37.548 38.460 0.049 0.000 0.975 352 Y HN -0.010 nan 8.280 nan 0.000 0.492 353 G N 0.275 109.061 108.800 -0.024 0.000 2.513 353 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 353 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 353 G C 1.628 176.446 174.900 -0.137 0.000 1.160 353 G CA 1.576 46.607 45.100 -0.116 0.000 0.767 353 G HN 0.476 nan 8.290 nan 0.000 0.571 354 M N -0.488 119.072 119.600 -0.066 0.000 2.236 354 M HA 0.252 4.732 4.480 -0.000 0.000 0.266 354 M C 2.088 178.356 176.300 -0.052 0.000 1.070 354 M CA 0.844 56.111 55.300 -0.056 0.000 1.137 354 M CB -0.596 31.985 32.600 -0.031 0.000 1.378 354 M HN 0.232 nan 8.290 nan 0.000 0.426 355 F N 0.825 120.690 119.950 -0.142 0.000 2.095 355 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 355 F C 2.081 177.790 175.800 -0.151 0.000 1.104 355 F CA 1.928 59.857 58.000 -0.118 0.000 1.232 355 F CB -0.177 38.769 39.000 -0.089 0.000 0.987 355 F HN 0.157 nan 8.300 nan 0.000 0.475 356 E N 0.229 120.296 120.200 -0.221 0.000 2.072 356 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 356 E C 2.191 178.646 176.600 -0.241 0.000 0.985 356 E CA 1.100 57.324 56.400 -0.294 0.000 0.801 356 E CB -0.817 28.619 29.700 -0.440 0.000 0.750 356 E HN 0.409 nan 8.360 nan 0.000 0.452 357 L N 1.085 122.193 121.223 -0.191 0.000 2.046 357 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 357 L C 2.205 179.018 176.870 -0.094 0.000 1.077 357 L CA 2.116 56.887 54.840 -0.114 0.000 0.747 357 L CB -0.786 41.223 42.059 -0.083 0.000 0.896 357 L HN 0.034 nan 8.230 nan 0.000 0.432 358 A N -0.722 122.007 122.820 -0.151 0.000 1.933 358 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 358 A C 2.442 179.949 177.584 -0.129 0.000 1.175 358 A CA 1.679 53.650 52.037 -0.109 0.000 0.628 358 A CB -0.556 18.357 19.000 -0.145 0.000 0.814 358 A HN 0.448 nan 8.150 nan 0.000 0.444 359 R N -0.233 120.073 120.500 -0.324 0.000 2.073 359 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 359 R C 2.208 178.429 176.300 -0.132 0.000 1.134 359 R CA 1.814 57.723 56.100 -0.318 0.000 0.952 359 R CB -1.026 28.976 30.300 -0.496 0.000 0.850 359 R HN 0.422 nan 8.270 nan 0.000 0.433 360 G N -1.052 107.696 108.800 -0.087 0.000 2.422 360 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 360 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 360 G C 1.309 176.239 174.900 0.049 0.000 1.146 360 G CA 0.849 45.939 45.100 -0.017 0.000 0.769 360 G HN 0.420 nan 8.290 nan 0.000 0.547 361 Y N 1.346 121.607 120.300 -0.066 0.000 2.145 361 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 361 Y C 2.793 178.665 175.900 -0.046 0.000 1.145 361 Y CA 2.139 60.215 58.100 -0.039 0.000 1.148 361 Y CB -0.279 38.160 38.460 -0.036 0.000 0.981 361 Y HN 0.194 nan 8.280 nan 0.000 0.507 362 K N -0.210 120.166 120.400 -0.039 0.000 2.074 362 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 362 K C 1.876 178.404 176.600 -0.121 0.000 1.048 362 K CA 2.080 58.297 56.287 -0.117 0.000 0.926 362 K CB -0.389 32.071 32.500 -0.067 0.000 0.713 362 K HN 0.385 nan 8.250 nan 0.000 0.444 363 D N -0.027 120.325 120.400 -0.081 0.000 2.091 363 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 363 D C 0.943 177.202 176.300 -0.069 0.000 0.980 363 D CA 1.221 55.183 54.000 -0.063 0.000 0.831 363 D CB 0.258 41.034 40.800 -0.041 0.000 0.987 363 D HN 0.337 nan 8.370 nan 0.000 0.460 364 R N -0.711 119.749 120.500 -0.066 0.000 2.582 364 R HA 0.274 4.614 4.340 -0.000 0.000 0.453 364 R C 0.181 176.448 176.300 -0.055 0.000 0.969 364 R CA -0.360 55.709 56.100 -0.052 0.000 1.113 364 R CB 0.082 30.371 30.300 -0.018 0.000 1.507 364 R HN -0.121 nan 8.270 nan 0.000 0.587 365 Q N 0.281 119.986 119.800 -0.158 0.000 2.059 365 Q HA -0.283 4.057 4.340 -0.000 0.000 0.424 365 Q C 1.169 177.225 176.000 0.093 0.000 0.752 365 Q CA 2.388 58.050 55.803 -0.236 0.000 0.867 365 Q CB -1.055 27.543 28.738 -0.234 0.000 3.364 365 Q HN 0.200 nan 8.270 nan 0.000 0.848 366 M N -0.314 119.350 119.600 0.107 0.000 2.279 366 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 366 M C 2.048 178.447 176.300 0.165 0.000 1.062 366 M CA 2.047 57.459 55.300 0.188 0.000 1.099 366 M CB -1.685 30.994 32.600 0.133 0.000 1.394 366 M HN 0.612 nan 8.290 nan 0.000 0.426 367 A N 0.337 123.215 122.820 0.098 0.000 1.908 367 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 367 A C 2.465 180.095 177.584 0.077 0.000 1.181 367 A CA 2.287 54.366 52.037 0.070 0.000 0.627 367 A CB -0.908 18.113 19.000 0.036 0.000 0.818 367 A HN 0.480 nan 8.150 nan 0.000 0.445 368 A N -1.954 120.929 122.820 0.105 0.000 1.933 368 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 368 A C 2.162 179.800 177.584 0.090 0.000 1.175 368 A CA 1.611 53.703 52.037 0.092 0.000 0.628 368 A CB -0.724 18.349 19.000 0.122 0.000 0.814 368 A HN 0.707 nan 8.150 nan 0.000 0.444 369 Y N 0.018 120.359 120.300 0.069 0.000 2.220 369 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 369 Y C 2.954 178.869 175.900 0.026 0.000 1.129 369 Y CA 1.608 59.726 58.100 0.030 0.000 1.161 369 Y CB -0.211 38.269 38.460 0.033 0.000 0.997 369 Y HN 0.324 nan 8.280 nan 0.000 0.522 370 S N 0.047 115.787 115.700 0.067 0.000 2.370 370 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 370 S C 1.802 176.357 174.600 -0.075 0.000 1.033 370 S CA 1.846 60.054 58.200 0.014 0.000 1.011 370 S CB -0.338 62.908 63.200 0.076 0.000 0.852 370 S HN 0.642 nan 8.310 nan 0.000 0.457 371 E N 0.229 120.389 120.200 -0.066 0.000 2.085 371 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 371 E C 2.048 178.558 176.600 -0.150 0.000 0.994 371 E CA 1.395 57.749 56.400 -0.076 0.000 0.801 371 E CB -0.278 29.393 29.700 -0.047 0.000 0.743 371 E HN 0.408 nan 8.360 nan 0.000 0.453 372 L N 1.237 122.303 121.223 -0.262 0.000 2.017 372 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 372 L C 2.419 179.066 176.870 -0.372 0.000 1.073 372 L CA 1.899 56.535 54.840 -0.340 0.000 0.745 372 L CB -0.421 41.352 42.059 -0.477 0.000 0.894 372 L HN 0.077 nan 8.230 nan 0.000 0.432 373 Q N -1.440 118.082 119.800 -0.463 0.000 2.084 373 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 373 Q C 2.174 177.983 176.000 -0.319 0.000 0.978 373 Q CA 1.600 57.165 55.803 -0.398 0.000 0.844 373 Q CB -0.061 28.521 28.738 -0.260 0.000 0.898 373 Q HN 0.561 nan 8.270 nan 0.000 0.426 374 Q N -0.210 119.542 119.800 -0.081 0.000 2.084 374 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 374 Q C 2.015 178.033 176.000 0.031 0.000 0.978 374 Q CA 1.426 57.292 55.803 0.105 0.000 0.844 374 Q CB -0.433 28.361 28.738 0.094 0.000 0.898 374 Q HN 0.490 nan 8.270 nan 0.000 0.426 375 A N 1.251 124.030 122.820 -0.068 0.000 1.940 375 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 375 A C 1.995 179.499 177.584 -0.133 0.000 1.176 375 A CA 1.601 53.585 52.037 -0.088 0.000 0.631 375 A CB -0.413 18.516 19.000 -0.118 0.000 0.814 375 A HN 0.419 nan 8.150 nan 0.000 0.446 376 E N -1.084 118.994 120.200 -0.204 0.000 2.051 376 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 376 E C 1.707 178.305 176.600 -0.003 0.000 0.991 376 E CA 1.226 57.499 56.400 -0.211 0.000 0.799 376 E CB -0.326 29.273 29.700 -0.169 0.000 0.748 376 E HN 0.643 nan 8.360 nan 0.000 0.449 377 F N 1.121 121.120 119.950 0.082 0.000 2.095 377 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 377 F C 2.483 178.320 175.800 0.061 0.000 1.104 377 F CA 1.143 59.196 58.000 0.088 0.000 1.232 377 F CB -1.001 38.026 39.000 0.046 0.000 0.987 377 F HN 0.001 nan 8.300 nan 0.000 0.475 378 A N -0.343 122.594 122.820 0.194 0.000 2.019 378 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 378 A C 2.315 179.943 177.584 0.074 0.000 1.164 378 A CA 1.554 53.654 52.037 0.105 0.000 0.644 378 A CB -1.124 17.908 19.000 0.053 0.000 0.805 378 A HN 0.295 nan 8.150 nan 0.000 0.449 379 A N -0.503 122.347 122.820 0.051 0.000 2.123 379 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 379 A C 1.708 179.386 177.584 0.158 0.000 1.152 379 A CA 0.958 53.019 52.037 0.040 0.000 0.728 379 A CB -0.319 18.601 19.000 -0.134 0.000 0.814 379 A HN 0.613 nan 8.150 nan 0.000 0.464 380 E N 0.207 120.538 120.200 0.217 0.000 2.118 380 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 380 E C 2.233 178.919 176.600 0.143 0.000 0.992 380 E CA 1.010 57.543 56.400 0.222 0.000 0.804 380 E CB -0.276 29.564 29.700 0.233 0.000 0.741 380 E HN 0.644 nan 8.360 nan 0.000 0.458 381 A N 1.393 124.280 122.820 0.111 0.000 1.978 381 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 381 A C 1.774 179.399 177.584 0.067 0.000 1.170 381 A CA 1.748 53.830 52.037 0.075 0.000 0.636 381 A CB -0.227 18.807 19.000 0.056 0.000 0.810 381 A HN 0.095 nan 8.150 nan 0.000 0.448 382 D N -2.170 118.275 120.400 0.076 0.000 2.319 382 D HA 0.309 4.949 4.640 -0.000 0.000 0.230 382 D C 1.167 177.516 176.300 0.083 0.000 1.094 382 D CA 1.030 55.069 54.000 0.064 0.000 0.856 382 D CB -0.060 40.771 40.800 0.051 0.000 0.915 382 D HN 0.527 nan 8.370 nan 0.000 0.517 383 G N -0.198 108.665 108.800 0.104 0.000 2.179 383 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 383 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 383 G C 0.107 175.091 174.900 0.140 0.000 0.990 383 G CA -0.096 45.064 45.100 0.100 0.000 0.646 383 G HN 0.361 nan 8.290 nan 0.000 0.517 384 Y N 2.491 122.821 120.300 0.050 0.000 2.511 384 Y HA 0.388 4.938 4.550 -0.000 0.000 0.332 384 Y C 1.768 177.707 175.900 0.065 0.000 1.177 384 Y CA 1.585 59.718 58.100 0.054 0.000 1.422 384 Y CB 1.217 39.702 38.460 0.042 0.000 1.271 384 Y HN 0.308 nan 8.280 nan 0.000 0.550 385 T N 0.583 114.832 114.554 -0.510 0.000 2.975 385 T HA 0.261 4.611 4.350 -0.000 0.000 0.261 385 T C 1.441 175.848 174.700 -0.489 0.000 0.984 385 T CA 0.270 62.167 62.100 -0.339 0.000 0.911 385 T CB -0.093 68.684 68.868 -0.152 0.000 1.127 385 T HN 0.577 nan 8.240 nan 0.000 0.514 386 A N 1.953 124.169 122.820 -1.006 0.000 2.209 386 A HA 0.124 4.444 4.320 -0.000 0.000 0.212 386 A C 2.297 179.774 177.584 -0.178 0.000 1.158 386 A CA 1.419 53.159 52.037 -0.496 0.000 0.742 386 A CB -1.250 17.532 19.000 -0.364 0.000 0.790 386 A HN 0.564 nan 8.150 nan 0.000 0.472 387 T N 0.498 114.996 114.554 -0.094 0.000 2.720 387 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 387 T C 0.994 175.591 174.700 -0.172 0.000 1.037 387 T CA 1.418 63.528 62.100 0.016 0.000 1.144 387 T CB -0.302 68.605 68.868 0.065 0.000 0.864 387 T HN 0.508 nan 8.240 nan 0.000 0.444 388 K N 2.746 123.033 120.400 -0.187 0.000 2.155 388 K HA 0.078 4.398 4.320 -0.000 0.000 0.240 388 K C 1.403 177.831 176.600 -0.287 0.000 1.193 388 K CA -0.224 55.850 56.287 -0.354 0.000 1.104 388 K CB -0.087 32.311 32.500 -0.170 0.000 1.558 388 K HN 0.685 nan 8.250 nan 0.000 0.313 389 H N 0.411 119.354 119.070 -0.210 0.000 2.457 389 H HA -0.089 4.467 4.556 -0.000 0.000 0.294 389 H C 0.811 176.070 175.328 -0.115 0.000 1.064 389 H CA 0.458 56.422 56.048 -0.139 0.000 1.330 389 H CB 0.401 30.099 29.762 -0.107 0.000 1.395 389 H HN 0.416 nan 8.280 nan 0.000 0.541 390 Q N 1.410 121.209 119.800 -0.001 0.000 2.079 390 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 390 Q C 2.502 178.506 176.000 0.006 0.000 0.974 390 Q CA 0.966 56.796 55.803 0.046 0.000 0.840 390 Q CB -0.356 28.377 28.738 -0.010 0.000 0.898 390 Q HN 0.543 nan 8.270 nan 0.000 0.430 391 R N 1.024 121.498 120.500 -0.042 0.000 2.073 391 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 391 R C 2.040 178.323 176.300 -0.028 0.000 1.134 391 R CA 1.647 57.732 56.100 -0.026 0.000 0.952 391 R CB -0.039 30.234 30.300 -0.045 0.000 0.850 391 R HN 0.122 nan 8.270 nan 0.000 0.433 392 E N 0.124 120.295 120.200 -0.049 0.000 2.097 392 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 392 E C 1.676 178.240 176.600 -0.061 0.000 1.000 392 E CA 1.900 58.258 56.400 -0.070 0.000 0.804 392 E CB 0.034 29.691 29.700 -0.072 0.000 0.740 392 E HN 0.383 nan 8.360 nan 0.000 0.454 393 V N -3.598 116.306 119.914 -0.016 0.000 3.623 393 V HA 0.427 4.547 4.120 -0.000 0.000 0.271 393 V C 1.279 177.407 176.094 0.057 0.000 1.248 393 V CA 0.654 62.953 62.300 -0.003 0.000 1.156 393 V CB -0.092 31.732 31.823 0.001 0.000 0.870 393 V HN 0.338 nan 8.190 nan 0.000 0.453 394 G N -0.203 108.644 108.800 0.078 0.000 2.154 394 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.186 394 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.186 394 G C 0.531 175.621 174.900 0.317 0.000 1.000 394 G CA 0.408 45.630 45.100 0.203 0.000 0.664 394 G HN 0.465 nan 8.290 nan 0.000 0.513 395 T N 0.471 115.135 114.554 0.183 0.000 2.699 395 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 395 T C 2.555 177.349 174.700 0.157 0.000 1.036 395 T CA 2.380 64.576 62.100 0.160 0.000 1.147 395 T CB -0.513 68.400 68.868 0.075 0.000 0.862 395 T HN 1.010 nan 8.240 nan 0.000 0.446 396 G N -0.044 108.823 108.800 0.112 0.000 2.402 396 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 396 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 396 G C 1.358 176.303 174.900 0.075 0.000 1.162 396 G CA 0.743 45.888 45.100 0.075 0.000 0.777 396 G HN 0.536 nan 8.290 nan 0.000 0.539 397 Y N 0.939 121.225 120.300 -0.023 0.000 2.081 397 Y HA -0.155 4.395 4.550 -0.000 0.000 0.280 397 Y C 2.322 178.115 175.900 -0.178 0.000 1.163 397 Y CA 1.735 59.755 58.100 -0.134 0.000 1.135 397 Y CB -0.453 37.865 38.460 -0.238 0.000 0.970 397 Y HN 0.175 nan 8.280 nan 0.000 0.498 398 F N 0.283 120.178 119.950 -0.092 0.000 2.325 398 F HA -0.123 4.403 4.527 -0.000 0.000 0.299 398 F C 2.176 177.889 175.800 -0.146 0.000 1.090 398 F CA 1.418 59.317 58.000 -0.168 0.000 1.392 398 F CB -0.493 38.494 39.000 -0.022 0.000 1.053 398 F HN 0.054 nan 8.300 nan 0.000 0.521 399 D N 0.298 120.734 120.400 0.060 0.000 2.104 399 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 399 D C 2.367 178.633 176.300 -0.056 0.000 0.994 399 D CA 1.517 55.523 54.000 0.010 0.000 0.830 399 D CB -0.524 40.286 40.800 0.017 0.000 0.959 399 D HN 0.208 nan 8.370 nan 0.000 0.452 400 A N 0.269 123.018 122.820 -0.118 0.000 1.972 400 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 400 A C 2.496 179.957 177.584 -0.206 0.000 1.169 400 A CA 1.092 53.038 52.037 -0.152 0.000 0.635 400 A CB -0.573 18.328 19.000 -0.164 0.000 0.810 400 A HN 0.158 nan 8.150 nan 0.000 0.446 401 V N -0.023 119.703 119.914 -0.314 0.000 2.307 401 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 401 V C 2.780 178.807 176.094 -0.112 0.000 1.045 401 V CA 2.343 64.481 62.300 -0.271 0.000 1.024 401 V CB -0.849 30.769 31.823 -0.341 0.000 0.651 401 V HN 0.579 nan 8.190 nan 0.000 0.449 402 S N 0.230 115.895 115.700 -0.059 0.000 2.368 402 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 402 S C 1.917 176.500 174.600 -0.029 0.000 1.030 402 S CA 1.460 59.648 58.200 -0.020 0.000 0.999 402 S CB -0.387 62.815 63.200 0.004 0.000 0.844 402 S HN 0.461 nan 8.310 nan 0.000 0.459 403 L N 1.107 122.306 121.223 -0.040 0.000 2.093 403 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 403 L C 2.818 179.667 176.870 -0.036 0.000 1.085 403 L CA 1.090 55.910 54.840 -0.033 0.000 0.755 403 L CB -0.726 41.313 42.059 -0.033 0.000 0.904 403 L HN 0.338 nan 8.230 nan 0.000 0.435 404 A N 0.224 123.013 122.820 -0.051 0.000 1.933 404 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 404 A C 2.200 179.765 177.584 -0.032 0.000 1.175 404 A CA 1.453 53.463 52.037 -0.045 0.000 0.628 404 A CB -0.542 18.420 19.000 -0.063 0.000 0.814 404 A HN 0.352 nan 8.150 nan 0.000 0.444 405 I N -0.203 120.348 120.570 -0.031 0.000 2.233 405 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 405 I C 2.436 178.545 176.117 -0.014 0.000 1.093 405 I CA 1.748 63.036 61.300 -0.019 0.000 1.380 405 I CB -0.193 37.800 38.000 -0.013 0.000 1.067 405 I HN 0.487 nan 8.210 nan 0.000 0.413 406 T N -1.866 112.680 114.554 -0.014 0.000 3.144 406 T HA 0.275 4.625 4.350 -0.000 0.000 0.249 406 T C 1.394 176.088 174.700 -0.010 0.000 1.089 406 T CA 0.258 62.353 62.100 -0.010 0.000 0.989 406 T CB 0.070 68.933 68.868 -0.008 0.000 0.992 406 T HN 0.523 nan 8.240 nan 0.000 0.540 407 G N 0.881 109.674 108.800 -0.012 0.000 2.225 407 G HA2 0.078 4.038 3.960 -0.000 0.000 0.267 407 G HA3 0.078 4.038 3.960 -0.000 0.000 0.267 407 G C 1.029 175.923 174.900 -0.010 0.000 1.024 407 G CA 0.279 45.372 45.100 -0.011 0.000 0.784 407 G HN 1.839 nan 8.290 nan 0.000 0.507 408 G N -3.384 105.409 108.800 -0.012 0.000 2.141 408 G HA2 0.187 4.147 3.960 -0.000 0.000 0.242 408 G HA3 0.187 4.147 3.960 -0.000 0.000 0.242 408 G C 0.761 175.657 174.900 -0.007 0.000 0.982 408 G CA 1.612 46.706 45.100 -0.011 0.000 0.662 408 G HN 2.102 nan 8.290 nan 0.000 0.527 409 Q N -0.720 119.076 119.800 -0.007 0.000 2.280 409 Q HA 0.695 5.035 4.340 -0.000 0.000 0.228 409 Q C 1.354 177.351 176.000 -0.004 0.000 0.857 409 Q CA 1.628 57.428 55.803 -0.004 0.000 0.939 409 Q CB 0.150 28.886 28.738 -0.004 0.000 1.114 409 Q HN 1.787 nan 8.270 nan 0.000 0.514 410 S N 0.637 116.334 115.700 -0.004 0.000 2.561 410 S HA 0.048 4.518 4.470 -0.000 0.000 0.294 410 S C 0.846 175.445 174.600 -0.001 0.000 1.294 410 S CA 0.459 58.658 58.200 -0.003 0.000 1.055 410 S CB 0.445 63.643 63.200 -0.003 0.000 0.819 410 S HN 0.574 nan 8.310 nan 0.000 0.503 411 S N 2.345 118.045 115.700 -0.001 0.000 2.558 411 S HA 0.045 4.514 4.470 -0.000 0.000 0.217 411 S C 1.213 175.814 174.600 0.001 0.000 0.975 411 S CA 0.552 58.752 58.200 0.000 0.000 0.912 411 S CB 0.111 63.311 63.200 -0.000 0.000 0.776 411 S HN 0.956 nan 8.310 nan 0.000 0.526 412 T N 0.868 115.422 114.554 0.001 0.000 3.308 412 T HA 0.205 4.555 4.350 -0.000 0.000 0.270 412 T C 0.353 175.054 174.700 0.003 0.000 0.992 412 T CA -0.538 61.562 62.100 0.001 0.000 0.931 412 T CB -0.345 68.522 68.868 -0.001 0.000 1.142 412 T HN 0.260 nan 8.240 nan 0.000 0.525 413 T N -0.924 113.633 114.554 0.005 0.000 2.918 413 T HA 0.635 4.985 4.350 -0.000 0.000 0.302 413 T C 1.468 176.174 174.700 0.010 0.000 1.045 413 T CA -0.181 61.924 62.100 0.008 0.000 1.114 413 T CB 1.421 70.293 68.868 0.006 0.000 0.965 413 T HN 0.288 nan 8.240 nan 0.000 0.540 414 A N 2.928 125.757 122.820 0.015 0.000 1.956 414 A HA 0.182 4.502 4.320 -0.000 0.000 0.212 414 A C 2.337 179.930 177.584 0.016 0.000 1.188 414 A CA 0.231 52.276 52.037 0.015 0.000 0.675 414 A CB -0.395 18.615 19.000 0.017 0.000 0.845 414 A HN 0.754 nan 8.150 nan 0.000 0.455 415 M N 0.090 119.700 119.600 0.017 0.000 2.216 415 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 415 M C 2.610 178.919 176.300 0.015 0.000 1.080 415 M CA 1.860 57.169 55.300 0.014 0.000 1.153 415 M CB -1.359 31.250 32.600 0.015 0.000 1.356 415 M HN 0.486 nan 8.290 nan 0.000 0.432 416 K N 0.896 121.305 120.400 0.015 0.000 2.089 416 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 416 K C 1.623 178.235 176.600 0.019 0.000 1.048 416 K CA 2.094 58.391 56.287 0.016 0.000 0.926 416 K CB -1.220 31.288 32.500 0.013 0.000 0.714 416 K HN 0.614 nan 8.250 nan 0.000 0.448 417 E N 0.680 120.891 120.200 0.019 0.000 2.419 417 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 417 E C -0.002 176.614 176.600 0.027 0.000 1.040 417 E CA 0.062 56.475 56.400 0.022 0.000 0.900 417 E CB 0.321 30.032 29.700 0.018 0.000 1.054 417 E HN 0.671 nan 8.360 nan 0.000 0.462 418 S N -0.583 115.134 115.700 0.028 0.000 2.617 418 S HA 0.046 4.516 4.470 -0.000 0.000 0.269 418 S C 1.491 176.121 174.600 0.051 0.000 1.292 418 S CA -0.168 58.050 58.200 0.031 0.000 1.010 418 S CB 1.488 64.697 63.200 0.015 0.000 0.944 418 S HN 0.157 nan 8.310 nan 0.000 0.536 419 T N -1.636 112.958 114.554 0.066 0.000 2.995 419 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 419 T C 1.415 176.224 174.700 0.182 0.000 1.091 419 T CA 1.146 63.319 62.100 0.122 0.000 1.128 419 T CB -0.588 68.367 68.868 0.145 0.000 0.891 419 T HN 0.812 nan 8.240 nan 0.000 0.492 420 E N 1.161 121.386 120.200 0.041 0.000 2.031 420 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 420 E C 2.137 178.801 176.600 0.107 0.000 0.994 420 E CA 1.611 57.966 56.400 -0.074 0.000 0.800 420 E CB -0.456 29.079 29.700 -0.276 0.000 0.752 420 E HN 0.459 nan 8.360 nan 0.000 0.447 421 T N 0.026 114.618 114.554 0.064 0.000 2.833 421 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 421 T C 1.647 176.404 174.700 0.096 0.000 1.054 421 T CA 1.193 63.336 62.100 0.071 0.000 1.135 421 T CB -0.170 68.722 68.868 0.041 0.000 0.869 421 T HN 0.351 nan 8.240 nan 0.000 0.466 422 A N 0.663 123.548 122.820 0.108 0.000 1.975 422 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 422 A C 2.008 179.649 177.584 0.094 0.000 1.170 422 A CA 0.705 52.794 52.037 0.088 0.000 0.656 422 A CB -0.079 18.965 19.000 0.072 0.000 0.821 422 A HN 0.511 nan 8.150 nan 0.000 0.449 423 Q N -2.335 117.570 119.800 0.176 0.000 2.214 423 Q HA 0.295 4.635 4.340 -0.000 0.000 0.229 423 Q C -0.456 175.501 176.000 -0.072 0.000 0.835 423 Q CA -0.018 55.825 55.803 0.065 0.000 0.953 423 Q CB 0.532 29.312 28.738 0.069 0.000 1.131 423 Q HN 0.675 nan 8.270 nan 0.000 0.501 424 F N 1.065 121.033 119.950 0.030 0.000 2.881 424 F HA 0.296 4.823 4.527 -0.000 0.000 0.343 424 F C 0.745 176.553 175.800 0.015 0.000 1.233 424 F CA -0.653 57.377 58.000 0.051 0.000 1.262 424 F CB 0.434 39.495 39.000 0.101 0.000 0.980 424 F HN -0.192 nan 8.300 nan 0.000 0.506 425 K N 1.291 121.745 120.400 0.090 0.000 2.202 425 K HA 0.472 4.792 4.320 -0.000 0.000 0.264 425 K C -1.534 175.061 176.600 -0.008 0.000 1.010 425 K CA -1.384 54.929 56.287 0.044 0.000 0.940 425 K CB -0.926 31.586 32.500 0.020 0.000 0.983 425 K HN 0.090 nan 8.250 nan 0.000 0.475 426 P HA 0.000 nan 4.420 nan 0.000 0.216 426 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 426 P CB 0.000 31.700 31.700 0.001 0.000 0.726