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 2z9v_1_A DATA FIRST_RESID 2 DATA SEQUENCE MRYPEHADPV ITLTAGPVNA YPEVLRGLGR TVLYDYDPAF QLLYEKVVDK DATA SEQUENCE AQKAMRLSNK PVILHGEPVL GLEAAAASLI SPDDVVLNLA SGVYGKGFGY DATA SEQUENCE WAKRYSPHLL EIEVPYNEAI DPQAVADMLK AHPEITVVSV CHHDTPSGTI DATA SEQUENCE NPIDAIGALV SAHGAYLIVD AVSSFGGMKT HPEDCKADIY VTGPNKCLGA DATA SEQUENCE PPGLTMMGVS ERAWAKMKAN PLAPRASMLS IVDWENAWSR DKPFPFTPSV DATA SEQUENCE SEINGLDVAL DLYLNEGPEA VWARHALTAK AMRAGVTAMG LSVWAASDSI DATA SEQUENCE ASPTTTAVRT PDGVDEKALR QAARARYGVV FSSGRGETLG KLTRIGHMGP DATA SEQUENCE TAQPIYAIAA LTALGGAMNA AGRKLAIGKG IEAALAVIDA DA 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.178 176.300 -0.203 0.000 1.140 2 M CA 0.000 55.204 55.300 -0.159 0.000 0.988 2 M CB 0.000 32.475 32.600 -0.209 0.000 1.302 3 R N 1.374 121.719 120.500 -0.259 0.000 2.673 3 R HA 0.532 4.870 4.340 -0.002 0.000 0.281 3 R C -2.197 173.912 176.300 -0.318 0.000 0.991 3 R CA -0.559 55.406 56.100 -0.225 0.000 0.896 3 R CB 1.740 31.965 30.300 -0.124 0.000 1.201 3 R HN 0.837 nan 8.270 nan 0.000 0.457 4 Y N 2.288 122.543 120.300 -0.075 0.000 2.350 4 Y HA 0.297 4.846 4.550 -0.002 0.000 0.340 4 Y C -1.517 174.347 175.900 -0.059 0.000 1.006 4 Y CA -1.901 56.164 58.100 -0.057 0.000 1.166 4 Y CB 0.559 38.986 38.460 -0.055 0.000 1.168 4 Y HN 0.271 nan 8.280 nan 0.000 0.502 5 P HA 0.061 nan 4.420 nan 0.000 0.271 5 P C 0.366 177.689 177.300 0.038 0.000 1.218 5 P CA -0.170 62.931 63.100 0.001 0.000 0.780 5 P CB 0.923 32.607 31.700 -0.026 0.000 0.901 6 E N 0.614 120.813 120.200 -0.001 0.000 2.153 6 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 6 E C 1.158 177.880 176.600 0.202 0.000 0.988 6 E CA 1.267 57.711 56.400 0.074 0.000 0.811 6 E CB -0.195 29.547 29.700 0.069 0.000 0.746 6 E HN 0.549 nan 8.360 nan 0.000 0.466 7 H N -0.257 118.817 119.070 0.007 0.000 2.502 7 H HA 0.195 4.749 4.556 -0.002 0.000 0.283 7 H C 0.529 175.862 175.328 0.009 0.000 1.015 7 H CA 0.527 56.577 56.048 0.004 0.000 1.298 7 H CB -0.193 29.570 29.762 0.003 0.000 1.411 7 H HN 0.056 nan 8.280 nan 0.000 0.556 8 A N 0.672 123.576 122.820 0.139 0.000 2.322 8 A HA 0.218 4.537 4.320 -0.002 0.000 0.269 8 A C -0.122 177.503 177.584 0.067 0.000 1.094 8 A CA -0.596 51.497 52.037 0.093 0.000 0.807 8 A CB 0.380 19.438 19.000 0.096 0.000 1.047 8 A HN 0.103 nan 8.150 nan 0.000 0.487 9 D N 1.635 122.062 120.400 0.045 0.000 2.449 9 D HA 0.317 4.955 4.640 -0.002 0.000 0.236 9 D C -1.593 174.701 176.300 -0.010 0.000 1.149 9 D CA -0.154 53.853 54.000 0.012 0.000 0.878 9 D CB 0.410 41.214 40.800 0.008 0.000 1.198 9 D HN 0.393 nan 8.370 nan 0.000 0.446 10 P HA 0.117 nan 4.420 nan 0.000 0.282 10 P C 0.377 177.576 177.300 -0.168 0.000 1.287 10 P CA -0.501 62.507 63.100 -0.155 0.000 0.792 10 P CB 0.950 32.550 31.700 -0.166 0.000 1.163 11 V N -0.574 119.175 119.914 -0.274 0.000 2.374 11 V HA 0.062 4.181 4.120 -0.002 0.000 0.241 11 V C 1.164 177.178 176.094 -0.133 0.000 1.034 11 V CA 1.259 63.445 62.300 -0.189 0.000 1.037 11 V CB -0.462 31.213 31.823 -0.247 0.000 0.682 11 V HN 0.374 nan 8.190 nan 0.000 0.463 12 I N -0.257 120.212 120.570 -0.168 0.000 2.512 12 I HA 0.310 4.479 4.170 -0.002 0.000 0.287 12 I C -0.741 175.260 176.117 -0.193 0.000 1.069 12 I CA -0.191 61.015 61.300 -0.157 0.000 1.056 12 I CB 2.033 39.968 38.000 -0.108 0.000 1.229 12 I HN -0.096 nan 8.210 nan 0.000 0.429 13 T N 7.242 121.685 114.554 -0.186 0.000 2.727 13 T HA 0.428 4.777 4.350 -0.002 0.000 0.298 13 T C 0.516 175.119 174.700 -0.163 0.000 0.942 13 T CA -0.099 61.901 62.100 -0.167 0.000 0.997 13 T CB 0.349 69.137 68.868 -0.133 0.000 0.917 13 T HN 0.392 nan 8.240 nan 0.000 0.487 14 L N 3.976 125.131 121.223 -0.113 0.000 3.141 14 L HA 0.221 4.559 4.340 -0.002 0.000 0.263 14 L C 1.354 178.268 176.870 0.075 0.000 1.312 14 L CA -0.537 54.295 54.840 -0.013 0.000 1.012 14 L CB -0.196 41.932 42.059 0.115 0.000 1.408 14 L HN 0.676 nan 8.230 nan 0.000 0.559 15 T N -3.218 111.337 114.554 0.002 0.000 2.770 15 T HA 0.407 4.755 4.350 -0.002 0.000 0.281 15 T C 1.107 175.787 174.700 -0.033 0.000 0.981 15 T CA -0.113 61.995 62.100 0.014 0.000 0.955 15 T CB 1.937 70.796 68.868 -0.014 0.000 1.060 15 T HN 0.167 nan 8.240 nan 0.000 0.531 16 A N -0.077 122.722 122.820 -0.035 0.000 2.359 16 A HA 0.614 4.933 4.320 -0.002 0.000 0.240 16 A C 1.186 178.746 177.584 -0.040 0.000 1.306 16 A CA 0.106 52.117 52.037 -0.043 0.000 0.898 16 A CB -1.523 17.451 19.000 -0.044 0.000 0.956 16 A HN 2.036 nan 8.150 nan 0.000 0.497 17 G N -0.357 108.418 108.800 -0.041 0.000 2.784 17 G HA2 0.094 4.052 3.960 -0.002 0.000 0.686 17 G HA3 0.094 4.052 3.960 -0.002 0.000 0.686 17 G C -2.960 171.919 174.900 -0.035 0.000 1.156 17 G CA -0.817 44.258 45.100 -0.042 0.000 0.757 17 G HN 0.201 nan 8.290 nan 0.000 0.642 18 P HA 0.437 nan 4.420 nan 0.000 0.266 18 P C 0.590 177.856 177.300 -0.056 0.000 1.195 18 P CA -0.117 62.959 63.100 -0.040 0.000 0.768 18 P CB 1.074 32.755 31.700 -0.032 0.000 0.838 19 V N 0.019 119.888 119.914 -0.073 0.000 3.096 19 V HA 0.444 4.563 4.120 -0.002 0.000 0.319 19 V C 0.202 176.233 176.094 -0.104 0.000 1.103 19 V CA -1.267 60.971 62.300 -0.102 0.000 1.016 19 V CB 1.421 33.163 31.823 -0.136 0.000 1.090 19 V HN 0.487 nan 8.190 nan 0.000 0.449 20 N N 0.895 119.524 118.700 -0.118 0.000 2.458 20 N HA 0.346 5.085 4.740 -0.002 0.000 0.258 20 N C 0.282 175.724 175.510 -0.114 0.000 1.219 20 N CA 0.207 53.199 53.050 -0.096 0.000 0.902 20 N CB 0.875 39.310 38.487 -0.088 0.000 1.076 20 N HN 1.154 nan 8.380 nan 0.000 0.455 21 A N 3.272 126.053 122.820 -0.065 0.000 2.406 21 A HA 0.083 4.402 4.320 -0.002 0.000 0.243 21 A C -0.587 176.982 177.584 -0.025 0.000 1.082 21 A CA -0.124 51.884 52.037 -0.050 0.000 0.786 21 A CB 0.034 19.049 19.000 0.025 0.000 1.029 21 A HN 0.702 nan 8.150 nan 0.000 0.495 22 Y N 1.468 121.783 120.300 0.025 0.000 2.805 22 Y HA 0.028 4.577 4.550 -0.002 0.000 0.337 22 Y C -0.890 175.028 175.900 0.030 0.000 1.252 22 Y CA -0.261 57.859 58.100 0.033 0.000 1.515 22 Y CB -0.017 38.471 38.460 0.046 0.000 1.305 22 Y HN 0.540 nan 8.280 nan 0.000 0.600 23 P HA -0.180 nan 4.420 nan 0.000 0.216 23 P C 0.682 178.047 177.300 0.108 0.000 1.150 23 P CA 1.677 64.851 63.100 0.124 0.000 0.837 23 P CB 0.387 32.150 31.700 0.105 0.000 0.786 24 E N -0.290 119.978 120.200 0.113 0.000 2.110 24 E HA -0.097 4.251 4.350 -0.002 0.000 0.193 24 E C 2.116 178.766 176.600 0.083 0.000 0.988 24 E CA 0.826 57.269 56.400 0.071 0.000 0.804 24 E CB -1.056 28.660 29.700 0.027 0.000 0.745 24 E HN 0.059 nan 8.360 nan 0.000 0.458 25 V N 0.799 120.789 119.914 0.126 0.000 2.358 25 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 25 V C 2.177 178.324 176.094 0.090 0.000 1.047 25 V CA 1.357 63.728 62.300 0.119 0.000 1.035 25 V CB -0.479 31.444 31.823 0.167 0.000 0.658 25 V HN 0.257 nan 8.190 nan 0.000 0.452 26 L N -0.389 120.886 121.223 0.086 0.000 2.043 26 L HA -0.232 4.106 4.340 -0.002 0.000 0.212 26 L C 2.811 179.714 176.870 0.056 0.000 1.075 26 L CA 1.854 56.731 54.840 0.062 0.000 0.752 26 L CB -0.692 41.399 42.059 0.054 0.000 0.891 26 L HN 0.263 nan 8.230 nan 0.000 0.432 27 R N -0.170 120.365 120.500 0.057 0.000 2.092 27 R HA -0.090 4.249 4.340 -0.002 0.000 0.231 27 R C 2.401 178.732 176.300 0.052 0.000 1.119 27 R CA 1.218 57.348 56.100 0.050 0.000 0.970 27 R CB -0.719 29.609 30.300 0.046 0.000 0.864 27 R HN 0.448 nan 8.270 nan 0.000 0.440 28 G N 1.299 110.133 108.800 0.058 0.000 2.432 28 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 28 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 28 G C 1.430 176.369 174.900 0.065 0.000 1.135 28 G CA 0.343 45.480 45.100 0.061 0.000 0.767 28 G HN 0.142 nan 8.290 nan 0.000 0.550 29 L N 0.693 121.953 121.223 0.063 0.000 2.265 29 L HA 0.043 4.382 4.340 -0.002 0.000 0.215 29 L C 2.706 179.610 176.870 0.056 0.000 1.117 29 L CA 0.741 55.617 54.840 0.061 0.000 0.782 29 L CB -0.108 41.984 42.059 0.054 0.000 0.914 29 L HN 0.317 nan 8.230 nan 0.000 0.441 30 G N -0.745 108.086 108.800 0.052 0.000 3.141 30 G HA2 0.061 4.020 3.960 -0.002 0.000 0.218 30 G HA3 0.061 4.020 3.960 -0.002 0.000 0.218 30 G C 0.697 175.627 174.900 0.050 0.000 1.170 30 G CA -0.474 44.654 45.100 0.046 0.000 0.769 30 G HN 0.175 nan 8.290 nan 0.000 0.546 31 R N 0.449 120.984 120.500 0.059 0.000 2.784 31 R HA 0.200 4.538 4.340 -0.002 0.000 0.266 31 R C 0.280 176.620 176.300 0.068 0.000 1.044 31 R CA 0.006 56.146 56.100 0.065 0.000 1.151 31 R CB 0.095 30.442 30.300 0.078 0.000 1.037 31 R HN 0.037 nan 8.270 nan 0.000 0.478 32 T N 1.418 116.014 114.554 0.070 0.000 2.891 32 T HA -0.014 4.334 4.350 -0.002 0.000 0.296 32 T C 0.043 174.790 174.700 0.077 0.000 1.025 32 T CA 0.013 62.154 62.100 0.069 0.000 1.149 32 T CB 0.269 69.182 68.868 0.075 0.000 1.007 32 T HN 0.155 nan 8.240 nan 0.000 0.528 33 V N 6.300 126.246 119.914 0.053 0.000 2.353 33 V HA 0.234 4.353 4.120 -0.002 0.000 0.264 33 V C 0.514 176.620 176.094 0.019 0.000 1.049 33 V CA -0.388 61.927 62.300 0.026 0.000 0.896 33 V CB 0.023 31.849 31.823 0.006 0.000 1.025 33 V HN 0.655 nan 8.190 nan 0.000 0.475 34 L N 4.400 125.632 121.223 0.015 0.000 2.421 34 L HA 0.425 4.764 4.340 -0.002 0.000 0.263 34 L C 0.156 176.999 176.870 -0.044 0.000 1.122 34 L CA -0.650 54.216 54.840 0.044 0.000 0.804 34 L CB 0.656 42.812 42.059 0.162 0.000 1.150 34 L HN 0.566 nan 8.230 nan 0.000 0.457 35 Y N 1.794 122.048 120.300 -0.077 0.000 2.712 35 Y HA -0.154 4.394 4.550 -0.002 0.000 0.333 35 Y C 1.383 177.185 175.900 -0.164 0.000 1.225 35 Y CA -0.510 57.542 58.100 -0.080 0.000 1.499 35 Y CB 0.754 39.230 38.460 0.027 0.000 1.288 35 Y HN 0.789 nan 8.280 nan 0.000 0.575 36 D N 3.643 123.709 120.400 -0.556 0.000 2.264 36 D HA -0.250 4.389 4.640 -0.002 0.000 0.208 36 D C 0.613 176.605 176.300 -0.514 0.000 0.966 36 D CA 1.360 54.927 54.000 -0.721 0.000 0.864 36 D CB -0.483 39.833 40.800 -0.806 0.000 0.933 36 D HN 0.702 nan 8.370 nan 0.000 0.499 37 Y N 0.577 120.412 120.300 -0.775 0.000 2.468 37 Y HA 0.146 4.694 4.550 -0.002 0.000 0.268 37 Y C 0.728 176.554 175.900 -0.123 0.000 1.177 37 Y CA -0.701 57.134 58.100 -0.441 0.000 1.265 37 Y CB 0.086 38.236 38.460 -0.517 0.000 1.103 37 Y HN -0.097 nan 8.280 nan 0.000 0.522 38 D N 2.381 122.839 120.400 0.096 0.000 2.424 38 D HA -0.019 4.620 4.640 -0.002 0.000 0.244 38 D C -1.563 174.855 176.300 0.197 0.000 1.134 38 D CA -1.345 52.808 54.000 0.254 0.000 0.881 38 D CB 1.699 42.669 40.800 0.284 0.000 1.191 38 D HN 0.076 nan 8.370 nan 0.000 0.445 39 P HA -0.147 nan 4.420 nan 0.000 0.218 39 P C 0.963 178.332 177.300 0.116 0.000 1.148 39 P CA 0.972 64.141 63.100 0.115 0.000 0.822 39 P CB 0.153 31.908 31.700 0.091 0.000 0.784 40 A N -0.756 122.148 122.820 0.141 0.000 1.930 40 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 40 A C 2.109 179.787 177.584 0.158 0.000 1.175 40 A CA 0.980 53.095 52.037 0.131 0.000 0.627 40 A CB -1.703 17.377 19.000 0.134 0.000 0.815 40 A HN 0.157 nan 8.150 nan 0.000 0.443 41 F N 0.351 120.350 119.950 0.082 0.000 2.206 41 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 41 F C 2.547 178.433 175.800 0.142 0.000 1.090 41 F CA 1.709 59.766 58.000 0.096 0.000 1.323 41 F CB -0.033 38.999 39.000 0.053 0.000 1.028 41 F HN 0.183 nan 8.300 nan 0.000 0.492 42 Q N 0.089 119.967 119.800 0.130 0.000 2.084 42 Q HA -0.208 4.130 4.340 -0.002 0.000 0.202 42 Q C 2.272 178.275 176.000 0.004 0.000 0.978 42 Q CA 1.543 57.373 55.803 0.046 0.000 0.844 42 Q CB -0.828 27.917 28.738 0.011 0.000 0.898 42 Q HN 0.450 nan 8.270 nan 0.000 0.426 43 L N 0.659 121.889 121.223 0.012 0.000 2.027 43 L HA -0.147 4.191 4.340 -0.002 0.000 0.206 43 L C 2.245 179.108 176.870 -0.012 0.000 1.074 43 L CA 1.311 56.161 54.840 0.018 0.000 0.745 43 L CB -0.930 41.148 42.059 0.031 0.000 0.898 43 L HN 0.186 nan 8.230 nan 0.000 0.433 44 L N -1.319 119.859 121.223 -0.075 0.000 1.990 44 L HA -0.286 4.053 4.340 -0.002 0.000 0.213 44 L C 2.415 179.186 176.870 -0.165 0.000 1.072 44 L CA 2.091 56.857 54.840 -0.124 0.000 0.755 44 L CB -1.013 40.952 42.059 -0.156 0.000 0.889 44 L HN 0.430 nan 8.230 nan 0.000 0.432 45 Y N 0.424 120.464 120.300 -0.433 0.000 2.128 45 Y HA -0.328 4.220 4.550 -0.002 0.000 0.284 45 Y C 2.704 178.597 175.900 -0.011 0.000 1.154 45 Y CA 2.332 60.274 58.100 -0.262 0.000 1.149 45 Y CB -0.182 38.150 38.460 -0.214 0.000 0.976 45 Y HN 0.463 nan 8.280 nan 0.000 0.505 46 E N -0.252 120.056 120.200 0.180 0.000 2.077 46 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 46 E C 1.924 178.578 176.600 0.090 0.000 0.989 46 E CA 1.364 57.894 56.400 0.216 0.000 0.800 46 E CB 0.066 29.900 29.700 0.223 0.000 0.746 46 E HN 0.253 nan 8.360 nan 0.000 0.452 47 K N 0.140 120.555 120.400 0.026 0.000 2.155 47 K HA -0.055 4.263 4.320 -0.002 0.000 0.203 47 K C 2.139 178.718 176.600 -0.036 0.000 1.052 47 K CA 0.579 56.866 56.287 0.000 0.000 0.948 47 K CB -0.403 32.096 32.500 -0.001 0.000 0.728 47 K HN 0.118 nan 8.250 nan 0.000 0.448 48 V N 1.157 121.017 119.914 -0.091 0.000 2.358 48 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 48 V C 2.471 178.490 176.094 -0.125 0.000 1.047 48 V CA 1.266 63.490 62.300 -0.127 0.000 1.035 48 V CB -0.436 31.263 31.823 -0.207 0.000 0.658 48 V HN -0.056 nan 8.190 nan 0.000 0.452 49 V N 0.434 120.262 119.914 -0.142 0.000 2.332 49 V HA -0.317 3.801 4.120 -0.002 0.000 0.248 49 V C 2.319 178.381 176.094 -0.053 0.000 1.055 49 V CA 2.476 64.731 62.300 -0.075 0.000 1.038 49 V CB -0.719 31.127 31.823 0.037 0.000 0.651 49 V HN 0.617 nan 8.190 nan 0.000 0.450 50 D N -0.090 120.286 120.400 -0.040 0.000 2.117 50 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 50 D C 2.246 178.534 176.300 -0.020 0.000 0.987 50 D CA 1.362 55.336 54.000 -0.043 0.000 0.829 50 D CB -0.084 40.700 40.800 -0.026 0.000 0.961 50 D HN 0.372 nan 8.370 nan 0.000 0.460 51 K N -0.166 120.229 120.400 -0.008 0.000 2.057 51 K HA -0.031 4.288 4.320 -0.002 0.000 0.206 51 K C 2.166 178.794 176.600 0.048 0.000 1.050 51 K CA 1.022 57.323 56.287 0.023 0.000 0.935 51 K CB -0.129 32.385 32.500 0.023 0.000 0.715 51 K HN 0.107 nan 8.250 nan 0.000 0.439 52 A N 1.415 124.244 122.820 0.014 0.000 1.902 52 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 52 A C 2.136 179.733 177.584 0.022 0.000 1.181 52 A CA 1.490 53.538 52.037 0.017 0.000 0.623 52 A CB -0.535 18.442 19.000 -0.038 0.000 0.818 52 A HN 0.355 nan 8.150 nan 0.000 0.443 53 Q N -0.317 119.479 119.800 -0.008 0.000 2.096 53 Q HA -0.242 4.096 4.340 -0.002 0.000 0.204 53 Q C 2.183 178.200 176.000 0.028 0.000 0.982 53 Q CA 2.088 57.881 55.803 -0.016 0.000 0.850 53 Q CB -0.155 28.547 28.738 -0.059 0.000 0.901 53 Q HN 0.707 nan 8.270 nan 0.000 0.422 54 K N -0.409 120.017 120.400 0.044 0.000 2.025 54 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 54 K C 1.957 178.653 176.600 0.160 0.000 1.049 54 K CA 1.164 57.491 56.287 0.068 0.000 0.933 54 K CB -0.230 32.300 32.500 0.050 0.000 0.714 54 K HN 0.241 nan 8.250 nan 0.000 0.438 55 A N 1.004 123.970 122.820 0.242 0.000 1.933 55 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 55 A C 1.940 179.913 177.584 0.649 0.000 1.175 55 A CA 1.608 53.933 52.037 0.480 0.000 0.628 55 A CB -0.389 18.924 19.000 0.522 0.000 0.814 55 A HN 0.390 nan 8.150 nan 0.000 0.444 56 M N -1.556 118.275 119.600 0.386 0.000 2.561 56 M HA 0.133 4.612 4.480 -0.002 0.000 0.238 56 M C 0.130 176.584 176.300 0.256 0.000 1.131 56 M CA 0.111 55.597 55.300 0.310 0.000 1.046 56 M CB 0.163 32.703 32.600 -0.100 0.000 1.532 56 M HN 0.325 nan 8.290 nan 0.000 0.497 57 R N 0.675 121.275 120.500 0.165 0.000 3.516 57 R HA -0.156 4.183 4.340 -0.002 0.000 0.271 57 R C -0.836 175.446 176.300 -0.028 0.000 1.098 57 R CA 0.287 56.383 56.100 -0.006 0.000 0.732 57 R CB -2.494 27.677 30.300 -0.215 0.000 1.152 57 R HN 0.401 nan 8.270 nan 0.000 0.455 58 L N 0.319 121.532 121.223 -0.017 0.000 2.350 58 L HA 0.120 4.459 4.340 -0.002 0.000 0.275 58 L C 1.771 178.617 176.870 -0.040 0.000 1.099 58 L CA 0.324 55.140 54.840 -0.041 0.000 0.808 58 L CB 1.577 43.607 42.059 -0.048 0.000 1.149 58 L HN 0.247 nan 8.230 nan 0.000 0.442 59 S N 1.036 116.714 115.700 -0.036 0.000 2.496 59 S HA -0.007 4.462 4.470 -0.002 0.000 0.224 59 S C 0.376 174.953 174.600 -0.038 0.000 0.996 59 S CA 0.113 58.293 58.200 -0.033 0.000 0.927 59 S CB -0.522 62.665 63.200 -0.022 0.000 0.774 59 S HN 0.855 nan 8.310 nan 0.000 0.524 60 N N -0.250 118.431 118.700 -0.031 0.000 2.761 60 N HA 0.418 5.157 4.740 -0.002 0.000 0.283 60 N C -1.708 173.763 175.510 -0.065 0.000 1.377 60 N CA -1.322 51.702 53.050 -0.043 0.000 0.791 60 N CB 1.013 39.519 38.487 0.032 0.000 1.540 60 N HN -0.153 nan 8.380 nan 0.000 0.539 61 K N 0.838 121.167 120.400 -0.118 0.000 2.322 61 K HA 0.278 4.596 4.320 -0.002 0.000 0.283 61 K C -2.201 174.410 176.600 0.019 0.000 1.042 61 K CA -1.335 54.862 56.287 -0.151 0.000 0.958 61 K CB 0.698 32.943 32.500 -0.424 0.000 0.984 61 K HN 0.438 nan 8.250 nan 0.000 0.473 62 P HA 0.059 nan 4.420 nan 0.000 0.274 62 P C -0.644 176.726 177.300 0.117 0.000 1.231 62 P CA -0.430 62.693 63.100 0.039 0.000 0.790 62 P CB 0.783 32.466 31.700 -0.028 0.000 0.951 63 V N 3.595 123.594 119.914 0.141 0.000 2.407 63 V HA 0.271 4.389 4.120 -0.002 0.000 0.278 63 V C 0.723 176.855 176.094 0.063 0.000 1.037 63 V CA -0.553 61.870 62.300 0.205 0.000 0.900 63 V CB 0.790 32.761 31.823 0.247 0.000 0.983 63 V HN 0.364 nan 8.190 nan 0.000 0.459 64 I N 6.062 126.672 120.570 0.068 0.000 2.342 64 I HA 0.379 4.547 4.170 -0.002 0.000 0.291 64 I C -0.275 175.659 176.117 -0.304 0.000 1.010 64 I CA -0.087 61.141 61.300 -0.119 0.000 1.308 64 I CB 0.970 38.885 38.000 -0.143 0.000 1.400 64 I HN 0.370 nan 8.210 nan 0.000 0.488 65 L N 5.732 126.713 121.223 -0.403 0.000 2.334 65 L HA 0.420 4.759 4.340 -0.002 0.000 0.272 65 L C 0.270 176.830 176.870 -0.516 0.000 1.020 65 L CA -0.817 53.714 54.840 -0.516 0.000 0.812 65 L CB 1.217 43.095 42.059 -0.302 0.000 1.264 65 L HN 0.537 nan 8.230 nan 0.000 0.439 66 H N 1.577 120.491 119.070 -0.259 0.000 2.540 66 H HA 0.395 4.950 4.556 -0.002 0.000 0.264 66 H C 0.044 175.412 175.328 0.066 0.000 1.427 66 H CA -0.082 55.943 56.048 -0.039 0.000 1.103 66 H CB 0.696 30.471 29.762 0.022 0.000 1.572 66 H HN 0.754 nan 8.280 nan 0.000 0.511 67 G N 0.778 109.589 108.800 0.019 0.000 2.677 67 G HA2 0.281 4.240 3.960 -0.002 0.000 0.291 67 G HA3 0.281 4.240 3.960 -0.002 0.000 0.291 67 G C -0.691 174.199 174.900 -0.018 0.000 1.435 67 G CA -1.011 44.106 45.100 0.027 0.000 0.826 67 G HN 0.290 nan 8.290 nan 0.000 0.491 68 E N 0.437 120.637 120.200 0.001 0.000 2.425 68 E HA 0.268 4.617 4.350 -0.002 0.000 0.258 68 E C -1.837 174.758 176.600 -0.008 0.000 1.151 68 E CA -0.889 55.507 56.400 -0.007 0.000 0.958 68 E CB 0.712 30.418 29.700 0.009 0.000 0.968 68 E HN 0.112 nan 8.360 nan 0.000 0.451 69 P HA -0.211 nan 4.420 nan 0.000 0.220 69 P C 1.289 178.613 177.300 0.040 0.000 1.144 69 P CA 1.513 64.602 63.100 -0.019 0.000 0.800 69 P CB -0.204 31.467 31.700 -0.049 0.000 0.772 70 V N -2.736 117.236 119.914 0.096 0.000 2.453 70 V HA -0.268 3.851 4.120 -0.002 0.000 0.252 70 V C 2.094 178.241 176.094 0.088 0.000 1.068 70 V CA 1.757 64.189 62.300 0.220 0.000 1.070 70 V CB -1.863 30.136 31.823 0.292 0.000 0.664 70 V HN 0.029 nan 8.190 nan 0.000 0.461 71 L N 2.628 123.860 121.223 0.015 0.000 2.017 71 L HA 0.124 4.463 4.340 -0.002 0.000 0.208 71 L C 2.522 179.337 176.870 -0.092 0.000 1.073 71 L CA 2.453 57.260 54.840 -0.055 0.000 0.745 71 L CB -1.520 40.521 42.059 -0.030 0.000 0.894 71 L HN 0.325 nan 8.230 nan 0.000 0.432 72 G N -0.479 108.286 108.800 -0.058 0.000 2.440 72 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.218 72 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.218 72 G C 1.614 176.493 174.900 -0.035 0.000 1.154 72 G CA 1.181 46.244 45.100 -0.062 0.000 0.767 72 G HN 0.448 nan 8.290 nan 0.000 0.552 73 L N -0.090 121.158 121.223 0.042 0.000 2.027 73 L HA -0.021 4.318 4.340 -0.002 0.000 0.206 73 L C 2.769 179.623 176.870 -0.027 0.000 1.074 73 L CA 1.548 56.522 54.840 0.224 0.000 0.745 73 L CB -0.416 41.959 42.059 0.527 0.000 0.898 73 L HN 0.323 nan 8.230 nan 0.000 0.433 74 E N 0.356 120.200 120.200 -0.594 0.000 2.077 74 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 74 E C 2.212 178.495 176.600 -0.529 0.000 0.989 74 E CA 1.233 56.972 56.400 -1.102 0.000 0.800 74 E CB -0.009 28.919 29.700 -1.287 0.000 0.746 74 E HN 0.453 nan 8.360 nan 0.000 0.452 75 A N 1.132 123.760 122.820 -0.321 0.000 1.933 75 A HA -0.111 4.207 4.320 -0.002 0.000 0.218 75 A C 2.370 179.830 177.584 -0.206 0.000 1.175 75 A CA 1.799 53.703 52.037 -0.223 0.000 0.628 75 A CB -0.722 18.201 19.000 -0.128 0.000 0.814 75 A HN 0.420 nan 8.150 nan 0.000 0.444 76 A N -0.071 122.671 122.820 -0.130 0.000 1.877 76 A HA 0.159 4.478 4.320 -0.002 0.000 0.216 76 A C 2.534 180.078 177.584 -0.066 0.000 1.186 76 A CA 2.140 54.137 52.037 -0.067 0.000 0.620 76 A CB -1.101 17.921 19.000 0.037 0.000 0.822 76 A HN 1.063 nan 8.150 nan 0.000 0.443 77 A N -0.080 122.716 122.820 -0.040 0.000 1.883 77 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 77 A C 2.503 179.779 177.584 -0.513 0.000 1.186 77 A CA 2.289 54.264 52.037 -0.103 0.000 0.624 77 A CB -1.089 17.831 19.000 -0.133 0.000 0.822 77 A HN 1.146 nan 8.150 nan 0.000 0.444 78 A N -1.108 121.194 122.820 -0.864 0.000 2.019 78 A HA 0.010 4.328 4.320 -0.002 0.000 0.219 78 A C 2.324 179.501 177.584 -0.678 0.000 1.164 78 A CA 2.070 53.258 52.037 -1.415 0.000 0.644 78 A CB -0.439 18.031 19.000 -0.884 0.000 0.805 78 A HN 0.462 nan 8.150 nan 0.000 0.449 79 S N -1.532 113.937 115.700 -0.384 0.000 2.460 79 S HA 0.131 4.599 4.470 -0.002 0.000 0.226 79 S C 1.523 176.010 174.600 -0.188 0.000 1.057 79 S CA 0.638 58.704 58.200 -0.223 0.000 0.948 79 S CB -0.069 63.034 63.200 -0.161 0.000 0.822 79 S HN 0.382 nan 8.310 nan 0.000 0.512 80 L N 1.067 122.176 121.223 -0.190 0.000 2.477 80 L HA 0.447 4.785 4.340 -0.002 0.000 0.220 80 L C -0.244 176.533 176.870 -0.155 0.000 1.106 80 L CA 0.749 55.473 54.840 -0.194 0.000 0.851 80 L CB 0.091 42.044 42.059 -0.177 0.000 0.994 80 L HN 0.164 nan 8.230 nan 0.000 0.462 81 I N -0.209 120.302 120.570 -0.099 0.000 2.307 81 I HA 0.203 4.372 4.170 -0.002 0.000 0.289 81 I C 0.052 176.179 176.117 0.016 0.000 1.021 81 I CA -0.152 61.146 61.300 -0.004 0.000 1.224 81 I CB 1.105 39.160 38.000 0.092 0.000 1.376 81 I HN -0.052 nan 8.210 nan 0.000 0.470 82 S N 7.343 123.059 115.700 0.026 0.000 2.687 82 S HA 0.345 4.813 4.470 -0.002 0.000 0.283 82 S C -1.743 172.910 174.600 0.087 0.000 1.170 82 S CA -1.139 57.091 58.200 0.050 0.000 1.008 82 S CB 1.467 64.686 63.200 0.030 0.000 1.026 82 S HN 0.398 nan 8.310 nan 0.000 0.541 83 P HA -0.018 nan 4.420 nan 0.000 0.225 83 P C 0.152 177.530 177.300 0.129 0.000 1.148 83 P CA 0.943 64.087 63.100 0.073 0.000 0.779 83 P CB 0.102 31.833 31.700 0.051 0.000 0.780 84 D N -1.677 118.813 120.400 0.150 0.000 2.349 84 D HA 0.024 4.662 4.640 -0.002 0.000 0.214 84 D C 0.284 176.695 176.300 0.185 0.000 1.063 84 D CA 0.353 54.470 54.000 0.194 0.000 0.847 84 D CB -0.201 40.668 40.800 0.116 0.000 0.933 84 D HN 0.155 nan 8.370 nan 0.000 0.513 85 D N 0.487 120.988 120.400 0.169 0.000 2.382 85 D HA 0.062 4.701 4.640 -0.002 0.000 0.240 85 D C 0.071 176.488 176.300 0.195 0.000 1.146 85 D CA 0.230 54.318 54.000 0.147 0.000 0.897 85 D CB 2.052 42.918 40.800 0.110 0.000 1.197 85 D HN -0.198 nan 8.370 nan 0.000 0.432 86 V N 2.651 122.642 119.914 0.128 0.000 2.357 86 V HA 0.193 4.311 4.120 -0.002 0.000 0.284 86 V C 0.237 176.393 176.094 0.103 0.000 1.018 86 V CA -0.748 61.622 62.300 0.116 0.000 0.841 86 V CB 1.733 33.578 31.823 0.036 0.000 0.991 86 V HN 0.211 nan 8.190 nan 0.000 0.437 87 V N 6.262 126.240 119.914 0.107 0.000 2.427 87 V HA 0.426 4.544 4.120 -0.002 0.000 0.286 87 V C -0.233 175.896 176.094 0.058 0.000 1.034 87 V CA -0.605 61.755 62.300 0.100 0.000 0.893 87 V CB 1.674 33.576 31.823 0.132 0.000 0.982 87 V HN 0.667 nan 8.190 nan 0.000 0.452 88 L N 5.704 126.955 121.223 0.048 0.000 2.262 88 L HA 0.460 4.799 4.340 -0.002 0.000 0.288 88 L C 0.028 176.922 176.870 0.039 0.000 1.035 88 L CA 0.346 55.196 54.840 0.016 0.000 0.820 88 L CB 0.751 42.807 42.059 -0.006 0.000 1.204 88 L HN 0.734 nan 8.230 nan 0.000 0.424 89 N N 5.592 124.318 118.700 0.043 0.000 2.456 89 N HA 0.362 5.101 4.740 -0.002 0.000 0.288 89 N C -1.392 174.137 175.510 0.031 0.000 1.059 89 N CA -0.540 52.549 53.050 0.065 0.000 0.946 89 N CB 0.981 39.527 38.487 0.098 0.000 1.150 89 N HN 0.634 nan 8.380 nan 0.000 0.479 90 L N 2.443 123.679 121.223 0.021 0.000 2.287 90 L HA 0.580 4.919 4.340 -0.002 0.000 0.287 90 L C -0.171 176.714 176.870 0.025 0.000 1.022 90 L CA -0.793 54.057 54.840 0.016 0.000 0.814 90 L CB 1.638 43.699 42.059 0.003 0.000 1.217 90 L HN 0.521 nan 8.230 nan 0.000 0.420 91 A N 1.684 124.528 122.820 0.039 0.000 2.340 91 A HA 0.563 4.881 4.320 -0.002 0.000 0.297 91 A C 0.261 177.880 177.584 0.059 0.000 1.195 91 A CA -0.412 51.652 52.037 0.045 0.000 0.769 91 A CB 1.134 20.184 19.000 0.084 0.000 1.163 91 A HN 0.724 nan 8.150 nan 0.000 0.472 92 S N 1.146 116.837 115.700 -0.015 0.000 2.730 92 S HA 0.603 5.072 4.470 -0.002 0.000 0.244 92 S C 0.591 175.035 174.600 -0.262 0.000 1.022 92 S CA 0.303 58.499 58.200 -0.006 0.000 1.014 92 S CB -0.036 63.183 63.200 0.031 0.000 0.963 92 S HN 2.002 nan 8.310 nan 0.000 0.540 93 G N 0.217 108.616 108.800 -0.667 0.000 2.340 93 G HA2 0.391 4.350 3.960 -0.002 0.000 0.299 93 G HA3 0.391 4.350 3.960 -0.002 0.000 0.299 93 G C 0.071 174.425 174.900 -0.910 0.000 1.291 93 G CA -0.012 44.366 45.100 -1.204 0.000 0.841 93 G HN 0.098 nan 8.290 nan 0.000 0.500 94 V N -0.288 119.277 119.914 -0.581 0.000 2.295 94 V HA -0.135 3.984 4.120 -0.002 0.000 0.246 94 V C 2.311 178.218 176.094 -0.312 0.000 1.049 94 V CA 2.213 64.322 62.300 -0.319 0.000 1.024 94 V CB -0.856 30.792 31.823 -0.292 0.000 0.648 94 V HN 0.595 nan 8.190 nan 0.000 0.447 95 Y N 1.059 121.274 120.300 -0.141 0.000 2.220 95 Y HA -0.018 4.531 4.550 -0.002 0.000 0.291 95 Y C 2.537 178.422 175.900 -0.024 0.000 1.129 95 Y CA 1.457 59.510 58.100 -0.079 0.000 1.161 95 Y CB -1.114 37.299 38.460 -0.079 0.000 0.997 95 Y HN 0.253 nan 8.280 nan 0.000 0.522 96 G N -0.242 108.602 108.800 0.073 0.000 2.421 96 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.216 96 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.216 96 G C 1.671 176.622 174.900 0.085 0.000 1.171 96 G CA 1.323 46.459 45.100 0.060 0.000 0.775 96 G HN 0.238 nan 8.290 nan 0.000 0.543 97 K N 0.789 121.212 120.400 0.040 0.000 2.057 97 K HA 0.035 4.354 4.320 -0.002 0.000 0.207 97 K C 2.541 179.222 176.600 0.135 0.000 1.049 97 K CA 1.658 58.003 56.287 0.097 0.000 0.931 97 K CB -1.000 31.612 32.500 0.186 0.000 0.714 97 K HN 0.175 nan 8.250 nan 0.000 0.440 98 G N -0.242 108.611 108.800 0.089 0.000 2.442 98 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.219 98 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.219 98 G C 1.498 176.395 174.900 -0.005 0.000 1.141 98 G CA 0.877 45.994 45.100 0.029 0.000 0.763 98 G HN 0.399 nan 8.290 nan 0.000 0.554 99 F N 2.273 122.199 119.950 -0.040 0.000 2.216 99 F HA 0.033 4.559 4.527 -0.002 0.000 0.300 99 F C 2.598 178.437 175.800 0.066 0.000 1.085 99 F CA 1.384 59.413 58.000 0.049 0.000 1.326 99 F CB -0.263 38.809 39.000 0.120 0.000 1.027 99 F HN 0.134 nan 8.300 nan 0.000 0.497 100 G N -1.119 107.741 108.800 0.101 0.000 2.450 100 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.220 100 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.220 100 G C 1.331 176.087 174.900 -0.240 0.000 1.130 100 G CA 1.097 46.151 45.100 -0.076 0.000 0.760 100 G HN 0.476 nan 8.290 nan 0.000 0.557 101 Y N -0.989 119.235 120.300 -0.127 0.000 2.242 101 Y HA -0.041 4.508 4.550 -0.002 0.000 0.291 101 Y C 2.644 178.491 175.900 -0.090 0.000 1.137 101 Y CA 0.734 58.743 58.100 -0.151 0.000 1.181 101 Y CB -0.089 38.226 38.460 -0.241 0.000 0.989 101 Y HN 0.166 nan 8.280 nan 0.000 0.527 102 W N -0.342 120.894 121.300 -0.106 0.000 2.418 102 W HA -0.036 4.622 4.660 -0.002 0.000 0.292 102 W C 2.579 179.000 176.519 -0.162 0.000 1.213 102 W CA 1.092 58.320 57.345 -0.195 0.000 1.283 102 W CB -1.244 27.990 29.460 -0.377 0.000 1.119 102 W HN 0.024 nan 8.180 nan 0.000 0.542 103 A N 0.474 123.280 122.820 -0.023 0.000 1.883 103 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 103 A C 2.000 179.621 177.584 0.063 0.000 1.186 103 A CA 2.421 54.501 52.037 0.072 0.000 0.624 103 A CB -0.755 18.319 19.000 0.124 0.000 0.822 103 A HN 0.128 nan 8.150 nan 0.000 0.444 104 K N -0.025 120.371 120.400 -0.007 0.000 2.209 104 K HA -0.087 4.231 4.320 -0.002 0.000 0.204 104 K C 2.055 178.604 176.600 -0.086 0.000 1.048 104 K CA 1.404 57.664 56.287 -0.045 0.000 0.940 104 K CB -0.274 32.184 32.500 -0.070 0.000 0.729 104 K HN 0.470 nan 8.250 nan 0.000 0.451 105 R N -1.168 119.255 120.500 -0.128 0.000 2.120 105 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 105 R C 0.963 176.916 176.300 -0.579 0.000 1.123 105 R CA 1.632 57.507 56.100 -0.375 0.000 0.975 105 R CB -0.063 29.939 30.300 -0.497 0.000 0.866 105 R HN 0.284 nan 8.270 nan 0.000 0.446 106 Y N -1.890 118.403 120.300 -0.011 0.000 2.444 106 Y HA 0.340 4.889 4.550 -0.002 0.000 0.252 106 Y C 0.197 176.084 175.900 -0.022 0.000 1.091 106 Y CA -0.106 57.983 58.100 -0.019 0.000 1.276 106 Y CB 1.021 39.466 38.460 -0.024 0.000 1.170 106 Y HN -0.093 nan 8.280 nan 0.000 0.517 107 S N 0.496 116.232 115.700 0.059 0.000 2.546 107 S HA 0.331 4.799 4.470 -0.002 0.000 0.272 107 S C -2.478 172.053 174.600 -0.114 0.000 1.140 107 S CA -1.451 56.741 58.200 -0.014 0.000 0.920 107 S CB 1.686 64.925 63.200 0.065 0.000 1.083 107 S HN -0.131 nan 8.310 nan 0.000 0.476 108 P HA 0.068 nan 4.420 nan 0.000 0.236 108 P C -0.477 176.659 177.300 -0.273 0.000 1.177 108 P CA 0.496 63.418 63.100 -0.298 0.000 0.773 108 P CB -0.378 31.100 31.700 -0.371 0.000 0.878 109 H N 0.442 119.519 119.070 0.011 0.000 2.741 109 H HA 0.437 4.991 4.556 -0.002 0.000 0.282 109 H C -0.358 174.969 175.328 -0.002 0.000 1.122 109 H CA -0.721 55.330 56.048 0.005 0.000 1.293 109 H CB 0.291 30.064 29.762 0.018 0.000 1.415 109 H HN -0.043 nan 8.280 nan 0.000 0.472 110 L N 4.713 125.976 121.223 0.066 0.000 2.376 110 L HA 0.421 4.759 4.340 -0.002 0.000 0.275 110 L C -1.596 175.258 176.870 -0.027 0.000 0.987 110 L CA -0.461 54.388 54.840 0.015 0.000 0.828 110 L CB 1.042 43.088 42.059 -0.021 0.000 1.249 110 L HN 0.523 nan 8.230 nan 0.000 0.409 111 L N 3.835 125.029 121.223 -0.050 0.000 2.334 111 L HA 0.695 5.034 4.340 -0.002 0.000 0.272 111 L C -0.432 176.401 176.870 -0.062 0.000 1.020 111 L CA -0.555 54.222 54.840 -0.104 0.000 0.812 111 L CB 1.997 43.929 42.059 -0.211 0.000 1.264 111 L HN 0.620 nan 8.230 nan 0.000 0.439 112 E N 1.528 121.692 120.200 -0.059 0.000 2.331 112 E HA 0.528 4.877 4.350 -0.002 0.000 0.275 112 E C -1.652 174.939 176.600 -0.015 0.000 0.895 112 E CA -0.606 55.777 56.400 -0.028 0.000 0.753 112 E CB 2.318 32.000 29.700 -0.029 0.000 1.216 112 E HN 0.437 nan 8.360 nan 0.000 0.434 113 I N 3.202 123.773 120.570 0.002 0.000 2.362 113 I HA 0.309 4.477 4.170 -0.002 0.000 0.289 113 I C -0.358 175.780 176.117 0.034 0.000 0.994 113 I CA -0.339 60.970 61.300 0.015 0.000 1.158 113 I CB 1.627 39.636 38.000 0.014 0.000 1.315 113 I HN 0.466 nan 8.210 nan 0.000 0.451 114 E N 6.601 126.828 120.200 0.045 0.000 2.222 114 E HA 0.654 5.002 4.350 -0.002 0.000 0.267 114 E C -1.386 175.265 176.600 0.084 0.000 0.884 114 E CA -0.742 55.707 56.400 0.082 0.000 0.764 114 E CB 2.318 32.073 29.700 0.091 0.000 1.169 114 E HN 0.430 nan 8.360 nan 0.000 0.413 115 V N 0.829 120.816 119.914 0.122 0.000 3.046 115 V HA 0.688 4.806 4.120 -0.002 0.000 0.316 115 V C -2.624 173.576 176.094 0.178 0.000 1.104 115 V CA -2.612 59.752 62.300 0.107 0.000 1.006 115 V CB 1.115 32.986 31.823 0.081 0.000 1.058 115 V HN 0.608 nan 8.190 nan 0.000 0.440 116 P HA 0.079 nan 4.420 nan 0.000 0.267 116 P C -0.525 176.959 177.300 0.305 0.000 1.201 116 P CA 0.339 63.511 63.100 0.120 0.000 0.775 116 P CB 0.018 31.725 31.700 0.012 0.000 0.854 117 Y N 1.450 121.808 120.300 0.097 0.000 2.488 117 Y HA 0.017 4.566 4.550 -0.002 0.000 0.319 117 Y C 1.431 177.527 175.900 0.327 0.000 1.212 117 Y CA 0.184 58.407 58.100 0.206 0.000 1.273 117 Y CB -1.252 37.360 38.460 0.254 0.000 1.074 117 Y HN 0.402 nan 8.280 nan 0.000 0.503 118 N N -1.148 117.657 118.700 0.175 0.000 2.160 118 N HA 0.038 4.777 4.740 -0.002 0.000 0.226 118 N C -0.137 175.350 175.510 -0.038 0.000 1.256 118 N CA 0.035 53.039 53.050 -0.076 0.000 0.890 118 N CB 0.353 38.306 38.487 -0.890 0.000 1.116 118 N HN 0.235 nan 8.380 nan 0.000 0.517 119 E N 0.097 120.319 120.200 0.036 0.000 2.281 119 E HA 0.764 5.113 4.350 -0.002 0.000 0.257 119 E C -0.918 175.714 176.600 0.054 0.000 0.971 119 E CA -1.203 55.212 56.400 0.025 0.000 0.839 119 E CB 1.853 31.562 29.700 0.016 0.000 1.238 119 E HN 0.252 nan 8.360 nan 0.000 0.412 120 A N 0.996 123.840 122.820 0.039 0.000 2.354 120 A HA 0.496 4.814 4.320 -0.002 0.000 0.321 120 A C -0.516 177.091 177.584 0.038 0.000 1.125 120 A CA -0.712 51.351 52.037 0.043 0.000 0.799 120 A CB 0.658 19.680 19.000 0.038 0.000 1.293 120 A HN 0.433 nan 8.150 nan 0.000 0.452 121 I N 1.895 122.488 120.570 0.039 0.000 2.618 121 I HA 0.028 4.196 4.170 -0.002 0.000 0.284 121 I C 0.075 176.208 176.117 0.026 0.000 1.146 121 I CA 0.288 61.608 61.300 0.032 0.000 1.425 121 I CB 0.384 38.401 38.000 0.028 0.000 1.383 121 I HN 0.623 nan 8.210 nan 0.000 0.562 122 D N 9.202 129.616 120.400 0.022 0.000 2.295 122 D HA 0.202 4.841 4.640 -0.002 0.000 0.248 122 D C -1.716 174.595 176.300 0.018 0.000 1.154 122 D CA -2.116 51.895 54.000 0.019 0.000 0.857 122 D CB 1.733 42.543 40.800 0.016 0.000 1.117 122 D HN 0.177 nan 8.370 nan 0.000 0.468 123 P HA -0.168 nan 4.420 nan 0.000 0.218 123 P C 1.103 178.415 177.300 0.019 0.000 1.148 123 P CA 0.996 64.107 63.100 0.018 0.000 0.822 123 P CB 0.355 32.066 31.700 0.018 0.000 0.784 124 Q N 0.020 119.831 119.800 0.018 0.000 2.119 124 Q HA -0.083 4.256 4.340 -0.002 0.000 0.201 124 Q C 2.056 178.066 176.000 0.018 0.000 0.972 124 Q CA 1.856 57.670 55.803 0.019 0.000 0.847 124 Q CB -1.303 27.445 28.738 0.017 0.000 0.903 124 Q HN 0.126 nan 8.270 nan 0.000 0.433 125 A N -0.742 122.087 122.820 0.016 0.000 1.933 125 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 125 A C 2.218 179.808 177.584 0.010 0.000 1.175 125 A CA 1.575 53.621 52.037 0.015 0.000 0.628 125 A CB -0.702 18.308 19.000 0.016 0.000 0.814 125 A HN 0.259 nan 8.150 nan 0.000 0.444 126 V N -0.167 119.751 119.914 0.007 0.000 2.307 126 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 126 V C 3.051 179.133 176.094 -0.020 0.000 1.045 126 V CA 1.893 64.191 62.300 -0.005 0.000 1.024 126 V CB -1.303 30.521 31.823 0.000 0.000 0.651 126 V HN 0.606 nan 8.190 nan 0.000 0.449 127 A N 0.094 122.917 122.820 0.005 0.000 1.902 127 A HA -0.260 4.058 4.320 -0.002 0.000 0.217 127 A C 1.975 179.563 177.584 0.007 0.000 1.181 127 A CA 2.119 54.170 52.037 0.023 0.000 0.623 127 A CB -0.677 18.357 19.000 0.057 0.000 0.818 127 A HN 0.538 nan 8.150 nan 0.000 0.443 128 D N -0.988 119.419 120.400 0.012 0.000 2.117 128 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 128 D C 1.819 178.125 176.300 0.009 0.000 0.987 128 D CA 1.759 55.767 54.000 0.014 0.000 0.829 128 D CB -0.370 40.441 40.800 0.018 0.000 0.961 128 D HN 0.438 nan 8.370 nan 0.000 0.460 129 M N 0.096 119.701 119.600 0.007 0.000 2.132 129 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 129 M C 1.808 178.111 176.300 0.005 0.000 1.065 129 M CA 1.266 56.591 55.300 0.041 0.000 1.122 129 M CB -0.306 32.308 32.600 0.024 0.000 1.365 129 M HN -0.052 nan 8.290 nan 0.000 0.411 130 L N -0.270 120.869 121.223 -0.141 0.000 2.131 130 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 130 L C 2.610 179.300 176.870 -0.300 0.000 1.092 130 L CA 1.350 55.958 54.840 -0.386 0.000 0.759 130 L CB -0.933 40.573 42.059 -0.922 0.000 0.903 130 L HN 0.380 nan 8.230 nan 0.000 0.435 131 K N 0.787 121.120 120.400 -0.111 0.000 2.057 131 K HA -0.162 4.156 4.320 -0.002 0.000 0.206 131 K C 2.073 178.663 176.600 -0.018 0.000 1.050 131 K CA 1.445 57.752 56.287 0.033 0.000 0.935 131 K CB -0.037 32.498 32.500 0.058 0.000 0.715 131 K HN 0.256 nan 8.250 nan 0.000 0.439 132 A N 0.495 123.286 122.820 -0.048 0.000 2.015 132 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 132 A C 0.217 177.569 177.584 -0.387 0.000 1.163 132 A CA 1.155 53.089 52.037 -0.171 0.000 0.646 132 A CB -0.346 18.585 19.000 -0.113 0.000 0.806 132 A HN 0.486 nan 8.150 nan 0.000 0.448 133 H N -1.302 117.749 119.070 -0.031 0.000 2.348 133 H HA 0.246 4.801 4.556 -0.002 0.000 0.232 133 H C -2.066 173.247 175.328 -0.025 0.000 1.419 133 H CA -1.433 54.600 56.048 -0.026 0.000 1.416 133 H CB 0.914 30.660 29.762 -0.027 0.000 1.510 133 H HN 0.236 nan 8.280 nan 0.000 0.507 134 P HA -0.194 nan 4.420 nan 0.000 0.228 134 P C 1.164 178.512 177.300 0.080 0.000 1.151 134 P CA 0.974 64.122 63.100 0.081 0.000 0.770 134 P CB 0.545 32.285 31.700 0.067 0.000 0.786 135 E N 0.350 120.596 120.200 0.077 0.000 2.482 135 E HA -0.048 4.301 4.350 -0.002 0.000 0.196 135 E C 0.775 177.411 176.600 0.060 0.000 1.047 135 E CA -0.114 56.321 56.400 0.057 0.000 0.869 135 E CB -0.767 28.955 29.700 0.037 0.000 0.836 135 E HN 0.292 nan 8.360 nan 0.000 0.520 136 I N 2.851 123.463 120.570 0.069 0.000 2.752 136 I HA -0.105 4.064 4.170 -0.002 0.000 0.289 136 I C 1.384 177.551 176.117 0.084 0.000 1.197 136 I CA 0.989 62.325 61.300 0.061 0.000 1.432 136 I CB 0.837 38.857 38.000 0.032 0.000 1.359 136 I HN 0.133 nan 8.210 nan 0.000 0.571 137 T N 1.976 116.595 114.554 0.108 0.000 2.958 137 T HA 0.284 4.633 4.350 -0.002 0.000 0.256 137 T C 0.210 175.047 174.700 0.227 0.000 0.983 137 T CA -0.138 62.059 62.100 0.163 0.000 0.924 137 T CB 0.361 69.333 68.868 0.173 0.000 1.136 137 T HN 0.253 nan 8.240 nan 0.000 0.506 138 V N 1.754 121.769 119.914 0.169 0.000 2.760 138 V HA 0.689 4.807 4.120 -0.002 0.000 0.309 138 V C -1.096 175.068 176.094 0.117 0.000 1.077 138 V CA -0.893 61.511 62.300 0.173 0.000 0.910 138 V CB 2.322 34.234 31.823 0.147 0.000 1.008 138 V HN 0.232 nan 8.190 nan 0.000 0.424 139 V N 3.190 123.160 119.914 0.094 0.000 2.588 139 V HA 0.720 4.839 4.120 -0.002 0.000 0.304 139 V C -0.128 175.968 176.094 0.004 0.000 1.042 139 V CA -0.505 61.823 62.300 0.046 0.000 0.877 139 V CB 2.297 34.135 31.823 0.026 0.000 0.996 139 V HN 0.991 nan 8.190 nan 0.000 0.425 140 S N 3.229 118.910 115.700 -0.031 0.000 2.503 140 S HA 0.900 5.369 4.470 -0.002 0.000 0.301 140 S C -0.858 173.643 174.600 -0.165 0.000 1.087 140 S CA -0.811 57.273 58.200 -0.193 0.000 1.042 140 S CB 2.071 65.054 63.200 -0.362 0.000 1.043 140 S HN 0.826 nan 8.310 nan 0.000 0.489 141 V N 1.228 121.016 119.914 -0.210 0.000 3.012 141 V HA 0.626 4.745 4.120 -0.002 0.000 0.307 141 V C -1.196 174.816 176.094 -0.137 0.000 1.166 141 V CA -0.734 61.492 62.300 -0.123 0.000 0.974 141 V CB 1.881 33.663 31.823 -0.068 0.000 1.040 141 V HN 1.289 nan 8.190 nan 0.000 0.428 142 C N 4.719 123.980 119.300 -0.065 0.000 2.303 142 C HA 0.501 4.960 4.460 -0.002 0.000 0.326 142 C C 1.413 176.431 174.990 0.047 0.000 1.285 142 C CA 0.014 59.011 59.018 -0.035 0.000 1.675 142 C CB 0.065 27.800 27.740 -0.008 0.000 2.289 142 C HN 1.125 nan 8.230 nan 0.000 0.512 143 H N 2.111 121.134 119.070 -0.078 0.000 2.284 143 H HA -0.038 4.516 4.556 -0.002 0.000 0.304 143 H C 0.056 175.411 175.328 0.044 0.000 1.069 143 H CA 1.308 57.337 56.048 -0.033 0.000 1.327 143 H CB 0.047 29.773 29.762 -0.060 0.000 1.387 143 H HN 0.726 nan 8.280 nan 0.000 0.498 144 H N 0.854 119.846 119.070 -0.130 0.000 2.685 144 H HA 0.150 4.705 4.556 -0.002 0.000 0.307 144 H C -1.290 173.983 175.328 -0.092 0.000 1.017 144 H CA -1.025 54.922 56.048 -0.168 0.000 1.237 144 H CB 0.334 29.957 29.762 -0.233 0.000 1.409 144 H HN 0.223 nan 8.280 nan 0.000 0.488 145 D N 4.125 124.513 120.400 -0.019 0.000 2.435 145 D HA 0.031 4.670 4.640 -0.002 0.000 0.230 145 D C 0.641 176.816 176.300 -0.208 0.000 1.215 145 D CA 0.122 54.069 54.000 -0.088 0.000 0.947 145 D CB 0.659 41.438 40.800 -0.034 0.000 1.048 145 D HN 0.717 nan 8.370 nan 0.000 0.512 146 T N 2.713 117.007 114.554 -0.433 0.000 2.699 146 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 146 T C -0.965 173.617 174.700 -0.197 0.000 1.036 146 T CA 0.834 62.584 62.100 -0.583 0.000 1.147 146 T CB -0.876 67.706 68.868 -0.476 0.000 0.862 146 T HN 0.408 nan 8.240 nan 0.000 0.446 147 P HA 0.080 nan 4.420 nan 0.000 0.231 147 P C 1.062 178.291 177.300 -0.118 0.000 1.158 147 P CA 0.869 63.922 63.100 -0.077 0.000 0.763 147 P CB -0.028 31.640 31.700 -0.053 0.000 0.805 148 S N -2.380 113.294 115.700 -0.042 0.000 2.520 148 S HA 0.300 4.769 4.470 -0.002 0.000 0.219 148 S C 1.489 176.192 174.600 0.172 0.000 1.028 148 S CA 0.369 58.611 58.200 0.070 0.000 0.921 148 S CB -0.168 63.160 63.200 0.212 0.000 0.844 148 S HN 0.264 nan 8.310 nan 0.000 0.495 149 G N 3.136 112.043 108.800 0.178 0.000 2.249 149 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.273 149 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.273 149 G C 0.162 175.217 174.900 0.258 0.000 1.036 149 G CA 0.740 46.035 45.100 0.326 0.000 0.824 149 G HN 0.727 nan 8.290 nan 0.000 0.504 150 T N -2.232 112.482 114.554 0.268 0.000 2.924 150 T HA 0.798 5.147 4.350 -0.002 0.000 0.291 150 T C -0.294 174.484 174.700 0.131 0.000 1.045 150 T CA -1.209 60.985 62.100 0.158 0.000 1.015 150 T CB 2.725 71.685 68.868 0.153 0.000 1.103 150 T HN 0.330 nan 8.240 nan 0.000 0.496 151 I N 2.432 123.022 120.570 0.032 0.000 2.433 151 I HA 0.419 4.587 4.170 -0.002 0.000 0.292 151 I C -0.366 175.783 176.117 0.054 0.000 1.001 151 I CA -0.939 60.353 61.300 -0.014 0.000 1.119 151 I CB 1.805 39.739 38.000 -0.110 0.000 1.289 151 I HN 0.687 nan 8.210 nan 0.000 0.438 152 N N 7.196 125.963 118.700 0.112 0.000 2.509 152 N HA 0.342 5.081 4.740 -0.002 0.000 0.287 152 N C -2.296 173.300 175.510 0.144 0.000 1.121 152 N CA -1.367 51.751 53.050 0.113 0.000 0.977 152 N CB 1.238 39.780 38.487 0.092 0.000 1.167 152 N HN 0.296 nan 8.380 nan 0.000 0.476 153 P HA 0.122 nan 4.420 nan 0.000 0.244 153 P C 1.030 178.339 177.300 0.014 0.000 1.769 153 P CA -0.117 63.014 63.100 0.050 0.000 1.102 153 P CB -0.524 31.195 31.700 0.032 0.000 1.937 154 I N -1.620 118.934 120.570 -0.025 0.000 2.546 154 I HA -0.123 4.046 4.170 -0.002 0.000 0.255 154 I C 0.977 177.052 176.117 -0.069 0.000 1.163 154 I CA 1.201 62.451 61.300 -0.084 0.000 1.457 154 I CB -0.558 37.312 38.000 -0.216 0.000 1.092 154 I HN -0.089 nan 8.210 nan 0.000 0.434 155 D N 2.210 122.571 120.400 -0.065 0.000 2.097 155 D HA -0.062 4.577 4.640 -0.002 0.000 0.197 155 D C 2.447 178.738 176.300 -0.016 0.000 0.984 155 D CA 1.841 55.819 54.000 -0.038 0.000 0.826 155 D CB -0.150 40.631 40.800 -0.031 0.000 0.973 155 D HN 0.495 nan 8.370 nan 0.000 0.460 156 A N 0.623 123.438 122.820 -0.007 0.000 1.902 156 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 156 A C 2.354 179.943 177.584 0.007 0.000 1.181 156 A CA 0.875 52.914 52.037 0.003 0.000 0.623 156 A CB -0.724 18.281 19.000 0.008 0.000 0.818 156 A HN 0.181 nan 8.150 nan 0.000 0.443 157 I N -0.342 120.230 120.570 0.003 0.000 2.179 157 I HA -0.200 3.968 4.170 -0.002 0.000 0.242 157 I C 2.706 178.827 176.117 0.007 0.000 1.088 157 I CA 1.154 62.457 61.300 0.006 0.000 1.357 157 I CB -0.595 37.405 38.000 -0.001 0.000 1.051 157 I HN 0.401 nan 8.210 nan 0.000 0.409 158 G N 0.414 109.212 108.800 -0.003 0.000 2.442 158 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.219 158 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.219 158 G C 1.850 176.754 174.900 0.006 0.000 1.141 158 G CA 0.821 45.921 45.100 -0.000 0.000 0.763 158 G HN 0.497 nan 8.290 nan 0.000 0.554 159 A N 0.432 123.256 122.820 0.006 0.000 1.933 159 A HA 0.098 4.417 4.320 -0.002 0.000 0.218 159 A C 2.419 180.018 177.584 0.025 0.000 1.175 159 A CA 1.271 53.313 52.037 0.008 0.000 0.628 159 A CB -0.337 18.666 19.000 0.006 0.000 0.814 159 A HN 0.368 nan 8.150 nan 0.000 0.444 160 L N -0.781 120.469 121.223 0.045 0.000 2.109 160 L HA -0.103 4.235 4.340 -0.002 0.000 0.207 160 L C 2.484 179.439 176.870 0.142 0.000 1.086 160 L CA 0.682 55.581 54.840 0.098 0.000 0.760 160 L CB -0.405 41.709 42.059 0.091 0.000 0.910 160 L HN 0.228 nan 8.230 nan 0.000 0.437 161 V N -1.050 118.911 119.914 0.078 0.000 2.343 161 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 161 V C 2.687 178.817 176.094 0.060 0.000 1.051 161 V CA 2.078 64.420 62.300 0.071 0.000 1.036 161 V CB -0.452 31.391 31.823 0.034 0.000 0.654 161 V HN 0.464 nan 8.190 nan 0.000 0.451 162 S N -0.042 115.671 115.700 0.022 0.000 2.368 162 S HA -0.181 4.288 4.470 -0.002 0.000 0.225 162 S C 2.152 176.742 174.600 -0.017 0.000 1.030 162 S CA 1.534 59.725 58.200 -0.015 0.000 0.999 162 S CB -0.391 62.795 63.200 -0.023 0.000 0.844 162 S HN 0.618 nan 8.310 nan 0.000 0.459 163 A N 0.588 123.405 122.820 -0.006 0.000 2.024 163 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 163 A C 1.786 179.266 177.584 -0.174 0.000 1.164 163 A CA 1.504 53.495 52.037 -0.077 0.000 0.643 163 A CB -0.807 18.150 19.000 -0.072 0.000 0.806 163 A HN 0.777 nan 8.150 nan 0.000 0.451 164 H N -1.556 117.504 119.070 -0.018 0.000 2.529 164 H HA 0.247 4.801 4.556 -0.002 0.000 0.277 164 H C 1.593 176.907 175.328 -0.023 0.000 1.004 164 H CA 0.510 56.551 56.048 -0.011 0.000 1.167 164 H CB 0.077 29.842 29.762 0.004 0.000 1.445 164 H HN 0.628 nan 8.280 nan 0.000 0.554 165 G N 1.137 109.947 108.800 0.017 0.000 2.153 165 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.252 165 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.252 165 G C 0.421 175.272 174.900 -0.081 0.000 0.994 165 G CA 0.406 45.479 45.100 -0.045 0.000 0.698 165 G HN 0.650 nan 8.290 nan 0.000 0.521 166 A N -0.914 121.887 122.820 -0.032 0.000 2.282 166 A HA 0.819 5.138 4.320 -0.002 0.000 0.319 166 A C -0.118 177.408 177.584 -0.097 0.000 1.121 166 A CA -0.703 51.328 52.037 -0.009 0.000 0.836 166 A CB 0.756 19.801 19.000 0.075 0.000 1.146 166 A HN 0.536 nan 8.150 nan 0.000 0.494 167 Y N -0.336 119.984 120.300 0.033 0.000 2.304 167 Y HA 0.452 5.001 4.550 -0.002 0.000 0.327 167 Y C 0.106 176.012 175.900 0.010 0.000 1.209 167 Y CA 0.035 58.146 58.100 0.019 0.000 1.299 167 Y CB 1.142 39.613 38.460 0.018 0.000 1.249 167 Y HN 0.525 nan 8.280 nan 0.000 0.519 168 L N 4.574 125.883 121.223 0.145 0.000 2.325 168 L HA 0.572 4.911 4.340 -0.002 0.000 0.281 168 L C -1.189 175.703 176.870 0.036 0.000 1.004 168 L CA -0.453 54.425 54.840 0.064 0.000 0.823 168 L CB 0.727 42.804 42.059 0.029 0.000 1.236 168 L HN 0.486 nan 8.230 nan 0.000 0.415 169 I N 5.763 126.315 120.570 -0.029 0.000 2.339 169 I HA 0.444 4.613 4.170 -0.002 0.000 0.290 169 I C -0.764 175.238 176.117 -0.193 0.000 0.994 169 I CA -0.789 60.445 61.300 -0.111 0.000 1.191 169 I CB 1.688 39.585 38.000 -0.172 0.000 1.343 169 I HN 0.241 nan 8.210 nan 0.000 0.458 170 V N 4.823 124.634 119.914 -0.171 0.000 2.448 170 V HA 0.240 4.359 4.120 -0.002 0.000 0.295 170 V C -0.374 175.526 176.094 -0.322 0.000 1.025 170 V CA -0.603 61.561 62.300 -0.226 0.000 0.859 170 V CB 1.978 33.700 31.823 -0.168 0.000 0.988 170 V HN 0.645 nan 8.190 nan 0.000 0.431 171 D N 4.465 124.697 120.400 -0.280 0.000 2.380 171 D HA 0.466 5.104 4.640 -0.002 0.000 0.230 171 D C 0.318 176.466 176.300 -0.254 0.000 1.154 171 D CA -0.286 53.567 54.000 -0.245 0.000 0.859 171 D CB 1.676 42.385 40.800 -0.152 0.000 1.045 171 D HN 0.637 nan 8.370 nan 0.000 0.495 172 A N 3.860 126.444 122.820 -0.393 0.000 2.701 172 A HA 0.248 4.567 4.320 -0.002 0.000 0.297 172 A C 1.643 179.144 177.584 -0.139 0.000 1.197 172 A CA -0.355 51.527 52.037 -0.259 0.000 0.963 172 A CB 0.036 18.736 19.000 -0.499 0.000 1.175 172 A HN 0.442 nan 8.150 nan 0.000 0.531 173 V N 0.734 120.552 119.914 -0.160 0.000 2.332 173 V HA -0.200 3.918 4.120 -0.002 0.000 0.248 173 V C 2.322 178.374 176.094 -0.069 0.000 1.055 173 V CA 2.597 64.822 62.300 -0.125 0.000 1.038 173 V CB -0.315 31.396 31.823 -0.188 0.000 0.651 173 V HN 0.843 nan 8.190 nan 0.000 0.450 174 S N -1.473 114.182 115.700 -0.075 0.000 2.601 174 S HA 0.161 4.629 4.470 -0.002 0.000 0.244 174 S C 1.248 175.917 174.600 0.114 0.000 1.001 174 S CA 0.274 58.474 58.200 -0.001 0.000 0.984 174 S CB 0.565 63.695 63.200 -0.116 0.000 0.842 174 S HN 0.647 nan 8.310 nan 0.000 0.474 175 S N 0.161 115.887 115.700 0.043 0.000 2.818 175 S HA 0.353 4.821 4.470 -0.002 0.000 0.251 175 S C 0.128 174.713 174.600 -0.026 0.000 1.083 175 S CA -0.489 57.687 58.200 -0.040 0.000 0.871 175 S CB -0.737 62.383 63.200 -0.134 0.000 0.831 175 S HN 0.414 nan 8.310 nan 0.000 0.470 176 F N 4.127 124.054 119.950 -0.039 0.000 2.608 176 F HA 0.442 4.967 4.527 -0.003 0.000 0.380 176 F C 1.511 177.260 175.800 -0.085 0.000 1.083 176 F CA 1.545 59.524 58.000 -0.035 0.000 1.266 176 F CB 0.217 39.244 39.000 0.045 0.000 1.076 176 F HN 0.568 nan 8.300 nan 0.000 0.574 177 G N 3.524 111.698 108.800 -1.045 0.000 2.225 177 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.254 177 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.254 177 G C 0.941 175.732 174.900 -0.181 0.000 0.988 177 G CA 0.251 44.949 45.100 -0.671 0.000 0.625 177 G HN 1.456 nan 8.290 nan 0.000 0.527 178 G N -0.099 108.474 108.800 -0.378 0.000 3.192 178 G HA2 0.634 4.593 3.960 -0.002 0.000 0.239 178 G HA3 0.634 4.593 3.960 -0.002 0.000 0.239 178 G C 0.426 175.096 174.900 -0.384 0.000 1.084 178 G CA 1.028 45.669 45.100 -0.764 0.000 0.784 178 G HN 1.357 nan 8.290 nan 0.000 0.540 179 M N -2.453 116.847 119.600 -0.499 0.000 2.833 179 M HA 0.483 4.962 4.480 -0.002 0.000 0.270 179 M C -1.595 173.824 176.300 -1.468 0.000 1.209 179 M CA -0.992 53.901 55.300 -0.678 0.000 0.826 179 M CB 1.547 33.934 32.600 -0.355 0.000 1.657 179 M HN -0.214 nan 8.290 nan 0.000 0.492 180 K N 1.643 121.220 120.400 -1.371 0.000 2.336 180 K HA 0.349 4.668 4.320 -0.002 0.000 0.290 180 K C -1.238 174.955 176.600 -0.678 0.000 1.067 180 K CA 0.592 55.983 56.287 -1.493 0.000 0.962 180 K CB 0.302 32.301 32.500 -0.834 0.000 1.008 180 K HN 0.730 nan 8.250 nan 0.000 0.467 181 T N 3.824 117.944 114.554 -0.722 0.000 3.159 181 T HA 0.356 4.705 4.350 -0.002 0.000 0.343 181 T C -2.037 172.343 174.700 -0.534 0.000 1.364 181 T CA -0.769 61.136 62.100 -0.324 0.000 1.102 181 T CB 0.575 69.445 68.868 0.003 0.000 1.263 181 T HN 0.782 nan 8.240 nan 0.000 0.477 182 H N 2.723 121.785 119.070 -0.013 0.000 3.046 182 H HA 0.381 4.936 4.556 -0.002 0.000 0.361 182 H C -2.203 172.764 175.328 -0.602 0.000 1.235 182 H CA -1.420 54.494 56.048 -0.223 0.000 1.146 182 H CB 1.604 31.343 29.762 -0.039 0.000 1.859 182 H HN 0.246 nan 8.280 nan 0.000 0.548 183 P HA -0.202 nan 4.420 nan 0.000 0.216 183 P C 0.697 177.867 177.300 -0.217 0.000 1.157 183 P CA 1.658 64.363 63.100 -0.657 0.000 0.880 183 P CB 0.378 31.798 31.700 -0.467 0.000 0.791 184 E N -1.213 118.909 120.200 -0.130 0.000 2.274 184 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 184 E C 1.453 178.033 176.600 -0.034 0.000 0.996 184 E CA 0.612 56.975 56.400 -0.062 0.000 0.840 184 E CB -0.407 29.262 29.700 -0.051 0.000 0.772 184 E HN 0.281 nan 8.360 nan 0.000 0.491 185 D N -0.194 120.199 120.400 -0.012 0.000 2.144 185 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 185 D C 1.760 178.052 176.300 -0.014 0.000 0.984 185 D CA 1.152 55.156 54.000 0.006 0.000 0.834 185 D CB -0.231 40.594 40.800 0.043 0.000 0.955 185 D HN 0.394 nan 8.370 nan 0.000 0.465 186 C N -0.853 118.434 119.300 -0.021 0.000 2.974 186 C HA 0.436 4.895 4.460 -0.002 0.000 0.282 186 C C 0.499 175.486 174.990 -0.006 0.000 1.292 186 C CA -0.965 58.043 59.018 -0.016 0.000 1.710 186 C CB -0.934 26.798 27.740 -0.014 0.000 2.036 186 C HN 0.134 nan 8.230 nan 0.000 0.629 187 K N 0.526 120.919 120.400 -0.013 0.000 3.148 187 K HA -0.174 4.145 4.320 -0.002 0.000 0.267 187 K C 0.365 176.967 176.600 0.003 0.000 0.996 187 K CA 0.506 56.786 56.287 -0.012 0.000 0.737 187 K CB -1.821 30.670 32.500 -0.014 0.000 1.308 187 K HN 0.861 nan 8.250 nan 0.000 0.470 188 A N 0.737 123.567 122.820 0.018 0.000 2.425 188 A HA 0.124 4.443 4.320 -0.002 0.000 0.249 188 A C 0.981 178.589 177.584 0.041 0.000 1.084 188 A CA -0.205 51.864 52.037 0.055 0.000 0.781 188 A CB 0.343 19.436 19.000 0.157 0.000 1.019 188 A HN 0.298 nan 8.150 nan 0.000 0.490 189 D N 0.876 121.312 120.400 0.059 0.000 2.259 189 D HA 0.140 4.779 4.640 -0.002 0.000 0.216 189 D C 0.103 176.411 176.300 0.013 0.000 0.961 189 D CA 1.246 55.289 54.000 0.072 0.000 0.878 189 D CB 0.276 41.197 40.800 0.202 0.000 1.009 189 D HN 0.532 nan 8.370 nan 0.000 0.490 190 I N 0.556 121.133 120.570 0.012 0.000 2.447 190 I HA 0.211 4.379 4.170 -0.002 0.000 0.287 190 I C -1.323 174.812 176.117 0.030 0.000 1.023 190 I CA -0.900 60.385 61.300 -0.025 0.000 1.083 190 I CB 2.217 40.176 38.000 -0.068 0.000 1.245 190 I HN -0.155 nan 8.210 nan 0.000 0.434 191 Y N 6.952 127.185 120.300 -0.110 0.000 2.338 191 Y HA 0.572 5.121 4.550 -0.002 0.000 0.328 191 Y C -1.132 174.691 175.900 -0.128 0.000 0.965 191 Y CA -0.674 57.357 58.100 -0.114 0.000 1.208 191 Y CB 1.314 39.706 38.460 -0.114 0.000 1.132 191 Y HN 0.235 nan 8.280 nan 0.000 0.469 192 V N 6.308 126.062 119.914 -0.266 0.000 2.370 192 V HA 0.568 4.687 4.120 -0.002 0.000 0.283 192 V C 0.027 175.956 176.094 -0.274 0.000 1.023 192 V CA -0.228 61.955 62.300 -0.194 0.000 0.857 192 V CB 1.232 32.981 31.823 -0.123 0.000 0.985 192 V HN 0.890 nan 8.190 nan 0.000 0.443 193 T N 2.758 117.202 114.554 -0.183 0.000 2.654 193 T HA 0.894 5.243 4.350 -0.002 0.000 0.289 193 T C -0.375 174.266 174.700 -0.098 0.000 1.062 193 T CA 0.117 62.129 62.100 -0.146 0.000 1.041 193 T CB 2.041 70.837 68.868 -0.119 0.000 1.417 193 T HN 1.070 nan 8.240 nan 0.000 0.510 194 G N 0.445 109.214 108.800 -0.052 0.000 2.623 194 G HA2 0.592 4.551 3.960 -0.002 0.000 0.290 194 G HA3 0.592 4.551 3.960 -0.002 0.000 0.290 194 G C -2.701 172.203 174.900 0.007 0.000 1.437 194 G CA -0.892 44.183 45.100 -0.041 0.000 0.798 194 G HN 0.473 nan 8.290 nan 0.000 0.488 195 P HA 0.077 nan 4.420 nan 0.000 0.257 195 P C 0.475 177.793 177.300 0.030 0.000 1.281 195 P CA 0.093 63.213 63.100 0.034 0.000 0.826 195 P CB 0.202 31.920 31.700 0.030 0.000 1.237 196 N N -0.513 118.192 118.700 0.008 0.000 2.322 196 N HA 0.030 4.769 4.740 -0.002 0.000 0.194 196 N C 0.758 176.262 175.510 -0.010 0.000 1.126 196 N CA 0.002 53.050 53.050 -0.002 0.000 0.845 196 N CB 0.251 38.730 38.487 -0.012 0.000 0.976 196 N HN 0.038 nan 8.380 nan 0.000 0.475 197 K N 0.657 121.059 120.400 0.003 0.000 4.399 197 K HA 0.264 4.582 4.320 -0.002 0.000 0.226 197 K C 1.736 178.361 176.600 0.040 0.000 1.205 197 K CA 0.109 56.401 56.287 0.007 0.000 1.822 197 K CB -0.827 31.674 32.500 0.001 0.000 2.605 197 K HN 0.011 nan 8.250 nan 0.000 0.531 198 C N 2.227 121.567 119.300 0.068 0.000 2.419 198 C HA 0.058 4.517 4.460 -0.002 0.000 0.283 198 C C 2.621 177.702 174.990 0.151 0.000 1.373 198 C CA 0.500 59.600 59.018 0.137 0.000 1.781 198 C CB -1.033 26.714 27.740 0.011 0.000 1.886 198 C HN 0.314 nan 8.230 nan 0.000 0.520 199 L N 0.622 121.900 121.223 0.091 0.000 2.554 199 L HA 0.157 4.496 4.340 -0.002 0.000 0.226 199 L C 1.905 178.922 176.870 0.245 0.000 1.137 199 L CA 1.012 55.935 54.840 0.140 0.000 0.863 199 L CB -0.672 41.420 42.059 0.056 0.000 0.985 199 L HN 0.508 nan 8.230 nan 0.000 0.451 200 G N 0.339 109.192 108.800 0.088 0.000 2.160 200 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.244 200 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.244 200 G C 0.156 175.094 174.900 0.063 0.000 1.022 200 G CA 0.140 45.200 45.100 -0.067 0.000 0.741 200 G HN 0.515 nan 8.290 nan 0.000 0.508 201 A N -0.087 122.775 122.820 0.069 0.000 2.322 201 A HA 1.009 5.327 4.320 -0.002 0.000 0.327 201 A C -1.797 175.801 177.584 0.023 0.000 1.134 201 A CA -1.321 50.753 52.037 0.062 0.000 0.831 201 A CB 1.806 20.848 19.000 0.070 0.000 1.288 201 A HN 0.195 nan 8.150 nan 0.000 0.472 202 P HA 0.391 nan 4.420 nan 0.000 0.277 202 P C -2.789 174.516 177.300 0.008 0.000 1.271 202 P CA -1.472 61.635 63.100 0.010 0.000 0.795 202 P CB -0.581 31.129 31.700 0.016 0.000 1.101 203 P HA 0.301 nan 4.420 nan 0.000 0.275 203 P C 0.648 177.954 177.300 0.009 0.000 1.227 203 P CA 0.485 63.586 63.100 0.002 0.000 0.781 203 P CB 0.298 31.999 31.700 0.002 0.000 0.906 204 G N 1.113 109.914 108.800 0.003 0.000 3.827 204 G HA2 0.006 3.964 3.960 -0.002 0.000 0.218 204 G HA3 0.006 3.964 3.960 -0.002 0.000 0.218 204 G C -0.554 174.336 174.900 -0.017 0.000 0.892 204 G CA -0.257 44.849 45.100 0.012 0.000 0.857 204 G HN 0.399 nan 8.290 nan 0.000 0.508 205 L N 1.404 122.595 121.223 -0.054 0.000 2.354 205 L HA 0.748 5.087 4.340 -0.002 0.000 0.264 205 L C -0.573 176.223 176.870 -0.124 0.000 1.008 205 L CA -0.835 53.926 54.840 -0.132 0.000 0.819 205 L CB 2.539 44.508 42.059 -0.150 0.000 1.339 205 L HN 0.004 nan 8.230 nan 0.000 0.420 206 T N 2.174 116.623 114.554 -0.174 0.000 2.829 206 T HA 0.627 4.976 4.350 -0.002 0.000 0.280 206 T C -0.441 174.169 174.700 -0.151 0.000 0.999 206 T CA -0.470 61.546 62.100 -0.139 0.000 0.983 206 T CB 1.504 70.295 68.868 -0.129 0.000 0.968 206 T HN 0.366 nan 8.240 nan 0.000 0.446 207 M N 3.500 123.026 119.600 -0.124 0.000 2.125 207 M HA 0.506 4.985 4.480 -0.002 0.000 0.321 207 M C -0.652 175.586 176.300 -0.103 0.000 0.983 207 M CA -0.309 54.918 55.300 -0.123 0.000 0.934 207 M CB 1.736 34.248 32.600 -0.146 0.000 1.542 207 M HN 0.376 nan 8.290 nan 0.000 0.424 208 M N 2.542 122.099 119.600 -0.071 0.000 2.142 208 M HA 0.589 5.068 4.480 -0.002 0.000 0.299 208 M C -0.452 175.833 176.300 -0.024 0.000 0.960 208 M CA -0.440 54.832 55.300 -0.046 0.000 0.920 208 M CB 1.498 34.060 32.600 -0.064 0.000 1.541 208 M HN 0.788 nan 8.290 nan 0.000 0.429 209 G N 3.662 112.466 108.800 0.005 0.000 2.370 209 G HA2 0.551 4.510 3.960 -0.002 0.000 0.272 209 G HA3 0.551 4.510 3.960 -0.002 0.000 0.272 209 G C -1.170 173.703 174.900 -0.045 0.000 1.208 209 G CA -0.365 44.723 45.100 -0.020 0.000 0.856 209 G HN 0.575 nan 8.290 nan 0.000 0.500 210 V N 2.168 122.039 119.914 -0.072 0.000 2.482 210 V HA 0.387 4.505 4.120 -0.002 0.000 0.295 210 V C 0.453 176.486 176.094 -0.101 0.000 1.026 210 V CA -0.953 61.208 62.300 -0.231 0.000 0.856 210 V CB 1.346 32.772 31.823 -0.662 0.000 1.001 210 V HN 1.052 nan 8.190 nan 0.000 0.424 211 S N 3.314 118.979 115.700 -0.058 0.000 2.593 211 S HA 0.253 4.722 4.470 -0.002 0.000 0.269 211 S C 0.912 175.603 174.600 0.153 0.000 1.334 211 S CA -0.388 57.844 58.200 0.053 0.000 1.015 211 S CB 1.149 64.381 63.200 0.053 0.000 0.912 211 S HN 0.668 nan 8.310 nan 0.000 0.541 212 E N 1.223 121.552 120.200 0.214 0.000 2.160 212 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 212 E C 2.048 178.799 176.600 0.252 0.000 0.991 212 E CA 1.002 57.574 56.400 0.288 0.000 0.810 212 E CB -0.320 29.487 29.700 0.179 0.000 0.742 212 E HN 0.788 nan 8.360 nan 0.000 0.466 213 R N 0.588 121.198 120.500 0.184 0.000 2.073 213 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 213 R C 2.251 178.732 176.300 0.301 0.000 1.134 213 R CA 1.444 57.672 56.100 0.213 0.000 0.952 213 R CB -0.177 30.205 30.300 0.136 0.000 0.850 213 R HN 0.135 nan 8.270 nan 0.000 0.433 214 A N -0.008 122.950 122.820 0.230 0.000 1.902 214 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 214 A C 1.929 179.517 177.584 0.007 0.000 1.181 214 A CA 1.318 53.398 52.037 0.072 0.000 0.623 214 A CB -1.026 17.932 19.000 -0.070 0.000 0.818 214 A HN 0.609 nan 8.150 nan 0.000 0.443 215 W N -0.314 121.034 121.300 0.080 0.000 2.335 215 W HA -0.138 4.520 4.660 -0.002 0.000 0.311 215 W C 2.810 179.363 176.519 0.055 0.000 1.213 215 W CA 1.384 58.767 57.345 0.063 0.000 1.274 215 W CB -0.116 29.385 29.460 0.067 0.000 1.148 215 W HN 0.408 nan 8.180 nan 0.000 0.498 216 A N 0.164 123.174 122.820 0.315 0.000 1.877 216 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 216 A C 1.925 179.597 177.584 0.147 0.000 1.186 216 A CA 2.030 54.190 52.037 0.205 0.000 0.620 216 A CB -0.869 18.237 19.000 0.176 0.000 0.822 216 A HN 0.299 nan 8.150 nan 0.000 0.443 217 K N -0.913 119.555 120.400 0.113 0.000 2.026 217 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 217 K C 2.145 178.740 176.600 -0.009 0.000 1.048 217 K CA 1.733 58.025 56.287 0.009 0.000 0.929 217 K CB -0.255 32.134 32.500 -0.185 0.000 0.713 217 K HN 0.525 nan 8.250 nan 0.000 0.439 218 M N 0.433 120.035 119.600 0.002 0.000 2.132 218 M HA -0.159 4.319 4.480 -0.002 0.000 0.263 218 M C 2.040 178.387 176.300 0.079 0.000 1.065 218 M CA 1.664 56.970 55.300 0.010 0.000 1.122 218 M CB -0.165 32.430 32.600 -0.008 0.000 1.365 218 M HN 0.046 nan 8.290 nan 0.000 0.411 219 K N 0.358 120.847 120.400 0.149 0.000 2.147 219 K HA -0.049 4.269 4.320 -0.002 0.000 0.205 219 K C 1.813 178.464 176.600 0.086 0.000 1.049 219 K CA 1.313 57.684 56.287 0.140 0.000 0.936 219 K CB -0.163 32.436 32.500 0.165 0.000 0.722 219 K HN 0.281 nan 8.250 nan 0.000 0.446 220 A N 1.288 124.152 122.820 0.074 0.000 2.238 220 A HA -0.026 4.293 4.320 -0.002 0.000 0.208 220 A C 0.569 178.176 177.584 0.039 0.000 1.177 220 A CA 0.083 52.153 52.037 0.054 0.000 0.804 220 A CB -0.214 18.820 19.000 0.057 0.000 0.823 220 A HN 0.153 nan 8.150 nan 0.000 0.482 221 N N 0.851 119.569 118.700 0.031 0.000 2.437 221 N HA 0.234 4.973 4.740 -0.002 0.000 0.243 221 N C -1.835 173.688 175.510 0.023 0.000 1.041 221 N CA -2.293 50.766 53.050 0.016 0.000 0.940 221 N CB 1.369 39.849 38.487 -0.011 0.000 1.133 221 N HN 0.012 nan 8.380 nan 0.000 0.506 222 P HA -0.037 nan 4.420 nan 0.000 0.229 222 P C 0.959 178.276 177.300 0.028 0.000 1.160 222 P CA 0.765 63.883 63.100 0.029 0.000 0.777 222 P CB 0.464 32.181 31.700 0.029 0.000 0.814 223 L N -1.068 120.169 121.223 0.025 0.000 2.509 223 L HA 0.177 4.515 4.340 -0.002 0.000 0.222 223 L C 1.301 178.174 176.870 0.004 0.000 1.123 223 L CA -0.296 54.560 54.840 0.028 0.000 0.856 223 L CB -0.676 41.410 42.059 0.046 0.000 0.985 223 L HN -0.138 nan 8.230 nan 0.000 0.456 224 A N 1.200 124.013 122.820 -0.012 0.000 2.520 224 A HA 0.265 4.584 4.320 -0.002 0.000 0.245 224 A C -2.125 175.456 177.584 -0.006 0.000 1.072 224 A CA -0.953 51.060 52.037 -0.038 0.000 0.761 224 A CB -0.562 18.428 19.000 -0.017 0.000 1.004 224 A HN -0.028 nan 8.150 nan 0.000 0.499 225 P HA 0.165 nan 4.420 nan 0.000 0.262 225 P C -0.329 177.010 177.300 0.065 0.000 1.182 225 P CA 0.651 63.764 63.100 0.021 0.000 0.761 225 P CB 0.362 32.065 31.700 0.005 0.000 0.795 226 R N 2.489 123.032 120.500 0.071 0.000 2.725 226 R HA 0.667 5.006 4.340 -0.002 0.000 0.277 226 R C -0.473 175.877 176.300 0.082 0.000 0.987 226 R CA -0.916 55.235 56.100 0.085 0.000 0.901 226 R CB 1.753 32.092 30.300 0.064 0.000 1.207 226 R HN 0.448 nan 8.270 nan 0.000 0.463 227 A N 1.032 123.908 122.820 0.094 0.000 2.519 227 A HA -0.166 4.153 4.320 -0.002 0.000 0.297 227 A C -0.211 177.432 177.584 0.098 0.000 1.472 227 A CA 1.416 53.508 52.037 0.091 0.000 0.739 227 A CB -1.360 17.673 19.000 0.056 0.000 1.096 227 A HN 0.559 nan 8.150 nan 0.000 0.414 228 S N -1.383 114.405 115.700 0.146 0.000 2.543 228 S HA 0.569 5.038 4.470 -0.002 0.000 0.274 228 S C 0.452 175.161 174.600 0.182 0.000 1.149 228 S CA 0.334 58.603 58.200 0.116 0.000 0.866 228 S CB 1.172 64.422 63.200 0.083 0.000 1.111 228 S HN 1.249 nan 8.310 nan 0.000 0.457 229 M N 3.744 123.393 119.600 0.083 0.000 2.267 229 M HA 0.105 4.584 4.480 -0.002 0.000 0.263 229 M C 1.052 177.435 176.300 0.139 0.000 1.063 229 M CA 1.855 57.207 55.300 0.088 0.000 1.090 229 M CB -0.354 32.208 32.600 -0.063 0.000 1.392 229 M HN 0.757 nan 8.290 nan 0.000 0.422 230 L N -0.998 120.270 121.223 0.076 0.000 2.599 230 L HA 0.077 4.415 4.340 -0.002 0.000 0.230 230 L C 0.907 177.816 176.870 0.064 0.000 1.141 230 L CA -0.322 54.533 54.840 0.024 0.000 0.877 230 L CB -0.688 41.349 42.059 -0.038 0.000 1.009 230 L HN 0.117 nan 8.230 nan 0.000 0.447 231 S N -0.002 115.805 115.700 0.178 0.000 2.481 231 S HA 0.280 4.749 4.470 -0.002 0.000 0.276 231 S C 1.171 175.945 174.600 0.289 0.000 1.247 231 S CA -0.460 57.872 58.200 0.220 0.000 1.053 231 S CB 0.740 64.107 63.200 0.278 0.000 0.925 231 S HN 0.169 nan 8.310 nan 0.000 0.491 232 I N 5.254 125.940 120.570 0.192 0.000 2.494 232 I HA -0.056 4.112 4.170 -0.002 0.000 0.250 232 I C 2.283 178.647 176.117 0.411 0.000 1.112 232 I CA 0.725 62.159 61.300 0.223 0.000 1.438 232 I CB -0.381 37.625 38.000 0.011 0.000 1.111 232 I HN 0.702 nan 8.210 nan 0.000 0.431 233 V N -1.281 118.845 119.914 0.352 0.000 2.490 233 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 233 V C 1.773 178.064 176.094 0.329 0.000 1.061 233 V CA 1.950 64.522 62.300 0.453 0.000 1.064 233 V CB -0.882 31.127 31.823 0.311 0.000 0.670 233 V HN 0.281 nan 8.190 nan 0.000 0.461 234 D N -0.422 120.137 120.400 0.266 0.000 2.263 234 D HA -0.128 4.511 4.640 -0.002 0.000 0.208 234 D C 1.457 177.744 176.300 -0.022 0.000 0.971 234 D CA 1.428 55.487 54.000 0.097 0.000 0.867 234 D CB -0.334 40.506 40.800 0.067 0.000 0.929 234 D HN 0.768 nan 8.370 nan 0.000 0.492 235 W N 1.188 122.593 121.300 0.176 0.000 3.290 235 W HA 0.190 4.848 4.660 -0.003 0.000 0.287 235 W C 1.963 178.617 176.519 0.224 0.000 1.288 235 W CA -0.456 56.999 57.345 0.182 0.000 1.725 235 W CB -0.076 29.518 29.460 0.224 0.000 1.103 235 W HN 0.007 nan 8.180 nan 0.000 0.670 236 E N 1.143 121.544 120.200 0.335 0.000 2.086 236 E HA -0.286 4.063 4.350 -0.002 0.000 0.200 236 E C 0.724 177.383 176.600 0.099 0.000 1.012 236 E CA 1.846 58.290 56.400 0.074 0.000 0.812 236 E CB -0.246 29.259 29.700 -0.324 0.000 0.743 236 E HN 0.406 nan 8.360 nan 0.000 0.453 237 N N -1.133 117.534 118.700 -0.055 0.000 2.203 237 N HA 0.191 4.929 4.740 -0.002 0.000 0.207 237 N C 0.834 176.000 175.510 -0.573 0.000 1.130 237 N CA 0.322 53.182 53.050 -0.317 0.000 0.861 237 N CB 0.867 39.155 38.487 -0.331 0.000 1.005 237 N HN 0.112 nan 8.380 nan 0.000 0.507 238 A N 1.275 123.962 122.820 -0.221 0.000 2.121 238 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 238 A C 1.722 179.252 177.584 -0.089 0.000 1.154 238 A CA 0.459 52.341 52.037 -0.259 0.000 0.679 238 A CB -0.786 18.187 19.000 -0.045 0.000 0.795 238 A HN 0.674 nan 8.150 nan 0.000 0.458 239 W N -0.378 121.053 121.300 0.218 0.000 2.392 239 W HA 0.025 4.683 4.660 -0.002 0.000 0.279 239 W C 0.684 177.285 176.519 0.137 0.000 1.225 239 W CA 0.674 58.195 57.345 0.294 0.000 1.233 239 W CB -1.158 28.415 29.460 0.188 0.000 1.122 239 W HN 0.351 nan 8.180 nan 0.000 0.561 240 S N 2.523 117.685 115.700 -0.896 0.000 2.505 240 S HA 0.135 4.603 4.470 -0.002 0.000 0.276 240 S C 1.589 175.933 174.600 -0.427 0.000 1.274 240 S CA -0.359 57.310 58.200 -0.884 0.000 1.053 240 S CB 0.919 63.264 63.200 -1.426 0.000 0.919 240 S HN 0.347 nan 8.310 nan 0.000 0.490 241 R N 3.086 123.471 120.500 -0.190 0.000 2.249 241 R HA -0.074 4.264 4.340 -0.002 0.000 0.230 241 R C -0.083 176.101 176.300 -0.192 0.000 1.121 241 R CA 1.617 57.631 56.100 -0.144 0.000 0.997 241 R CB -0.334 29.944 30.300 -0.037 0.000 0.867 241 R HN 0.497 nan 8.270 nan 0.000 0.465 242 D N 0.190 120.448 120.400 -0.238 0.000 2.340 242 D HA 0.130 4.769 4.640 -0.002 0.000 0.217 242 D C -0.258 175.884 176.300 -0.262 0.000 1.081 242 D CA 0.419 54.296 54.000 -0.205 0.000 0.842 242 D CB 0.448 41.149 40.800 -0.166 0.000 0.934 242 D HN 0.107 nan 8.370 nan 0.000 0.511 243 K N 1.187 121.358 120.400 -0.382 0.000 2.385 243 K HA 0.436 4.754 4.320 -0.002 0.000 0.248 243 K C -2.509 173.784 176.600 -0.511 0.000 0.955 243 K CA -1.720 54.316 56.287 -0.419 0.000 0.816 243 K CB 2.574 34.761 32.500 -0.521 0.000 1.250 243 K HN -0.117 nan 8.250 nan 0.000 0.434 244 P HA 0.332 nan 4.420 nan 0.000 0.276 244 P C -0.750 176.157 177.300 -0.655 0.000 1.261 244 P CA -0.416 62.491 63.100 -0.321 0.000 0.800 244 P CB 0.437 32.085 31.700 -0.086 0.000 1.066 245 F N -0.016 119.735 119.950 -0.332 0.000 2.408 245 F HA 0.311 4.837 4.527 -0.002 0.000 0.344 245 F C -1.025 174.411 175.800 -0.605 0.000 1.112 245 F CA -1.905 55.714 58.000 -0.635 0.000 1.096 245 F CB 0.142 38.793 39.000 -0.582 0.000 1.129 245 F HN 0.239 nan 8.300 nan 0.000 0.486 246 P HA -0.151 nan 4.420 nan 0.000 0.216 246 P C -0.496 176.775 177.300 -0.050 0.000 1.153 246 P CA 1.639 64.437 63.100 -0.504 0.000 0.858 246 P CB 0.054 31.258 31.700 -0.826 0.000 0.789 247 F N -5.655 114.290 119.950 -0.008 0.000 2.726 247 F HA 0.565 5.091 4.527 -0.002 0.000 0.324 247 F C -0.583 175.268 175.800 0.084 0.000 1.140 247 F CA -1.379 56.684 58.000 0.104 0.000 0.964 247 F CB 0.064 39.161 39.000 0.162 0.000 1.399 247 F HN -0.579 nan 8.300 nan 0.000 0.491 248 T N 3.534 118.270 114.554 0.302 0.000 2.799 248 T HA 0.274 4.623 4.350 -0.002 0.000 0.296 248 T C -2.357 172.250 174.700 -0.154 0.000 0.947 248 T CA -0.640 61.464 62.100 0.006 0.000 1.141 248 T CB 0.029 68.931 68.868 0.056 0.000 0.891 248 T HN 0.353 nan 8.240 nan 0.000 0.533 249 P HA 0.169 nan 4.420 nan 0.000 0.272 249 P C -0.485 176.676 177.300 -0.232 0.000 1.230 249 P CA -0.560 62.083 63.100 -0.762 0.000 0.788 249 P CB 0.531 31.719 31.700 -0.854 0.000 0.949 250 S N 1.168 116.938 115.700 0.117 0.000 3.517 250 S HA 0.056 4.525 4.470 -0.002 0.000 0.284 250 S C 1.745 176.443 174.600 0.164 0.000 1.260 250 S CA -0.511 57.801 58.200 0.187 0.000 0.975 250 S CB -0.947 62.416 63.200 0.271 0.000 1.540 250 S HN 0.202 nan 8.310 nan 0.000 0.506 251 V N 2.784 122.716 119.914 0.032 0.000 2.282 251 V HA -0.208 3.910 4.120 -0.002 0.000 0.249 251 V C 2.322 178.501 176.094 0.141 0.000 1.057 251 V CA 2.157 64.479 62.300 0.036 0.000 1.032 251 V CB -0.734 30.951 31.823 -0.230 0.000 0.645 251 V HN 0.703 nan 8.190 nan 0.000 0.447 252 S N -0.831 114.922 115.700 0.088 0.000 2.383 252 S HA -0.142 4.327 4.470 -0.002 0.000 0.227 252 S C 1.931 176.594 174.600 0.105 0.000 1.026 252 S CA 0.993 59.248 58.200 0.092 0.000 0.981 252 S CB -0.264 62.973 63.200 0.063 0.000 0.818 252 S HN 0.613 nan 8.310 nan 0.000 0.472 253 E N 1.254 121.520 120.200 0.110 0.000 2.153 253 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 253 E C 1.998 178.661 176.600 0.105 0.000 0.988 253 E CA 0.604 57.062 56.400 0.097 0.000 0.811 253 E CB -0.299 29.455 29.700 0.091 0.000 0.746 253 E HN 0.404 nan 8.360 nan 0.000 0.466 254 I N 1.591 122.261 120.570 0.166 0.000 2.226 254 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 254 I C 1.821 178.013 176.117 0.124 0.000 1.100 254 I CA 1.088 62.487 61.300 0.164 0.000 1.374 254 I CB -1.099 37.096 38.000 0.326 0.000 1.057 254 I HN 0.151 nan 8.210 nan 0.000 0.413 255 N N 0.539 119.329 118.700 0.151 0.000 2.104 255 N HA -0.151 4.588 4.740 -0.002 0.000 0.190 255 N C 2.000 177.561 175.510 0.085 0.000 1.024 255 N CA 1.284 54.405 53.050 0.118 0.000 0.853 255 N CB -0.333 38.228 38.487 0.122 0.000 1.008 255 N HN 0.409 nan 8.380 nan 0.000 0.424 256 G N 1.184 110.033 108.800 0.082 0.000 2.418 256 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.217 256 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.217 256 G C 1.453 176.393 174.900 0.067 0.000 1.158 256 G CA 0.394 45.538 45.100 0.073 0.000 0.771 256 G HN 0.160 nan 8.290 nan 0.000 0.545 257 L N 0.974 122.229 121.223 0.054 0.000 2.056 257 L HA 0.012 4.350 4.340 -0.002 0.000 0.207 257 L C 2.217 179.108 176.870 0.035 0.000 1.078 257 L CA 2.473 57.334 54.840 0.036 0.000 0.749 257 L CB -0.644 41.416 42.059 0.002 0.000 0.901 257 L HN 0.235 nan 8.230 nan 0.000 0.433 258 D N -0.963 119.455 120.400 0.030 0.000 2.116 258 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 258 D C 2.083 178.405 176.300 0.037 0.000 0.998 258 D CA 1.833 55.847 54.000 0.024 0.000 0.836 258 D CB -0.060 40.756 40.800 0.026 0.000 0.951 258 D HN 0.227 nan 8.370 nan 0.000 0.449 259 V N 0.660 120.601 119.914 0.045 0.000 2.307 259 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 259 V C 2.601 178.721 176.094 0.043 0.000 1.045 259 V CA 1.713 64.037 62.300 0.041 0.000 1.024 259 V CB -1.004 30.848 31.823 0.048 0.000 0.651 259 V HN 0.331 nan 8.190 nan 0.000 0.449 260 A N -0.001 122.862 122.820 0.073 0.000 1.917 260 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 260 A C 2.227 179.872 177.584 0.102 0.000 1.182 260 A CA 2.052 54.151 52.037 0.103 0.000 0.633 260 A CB -0.606 18.472 19.000 0.130 0.000 0.819 260 A HN 0.511 nan 8.150 nan 0.000 0.448 261 L N -0.733 120.547 121.223 0.095 0.000 2.046 261 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 261 L C 2.210 179.158 176.870 0.129 0.000 1.077 261 L CA 1.414 56.335 54.840 0.134 0.000 0.747 261 L CB -0.743 41.376 42.059 0.100 0.000 0.896 261 L HN 0.283 nan 8.230 nan 0.000 0.432 262 D N 0.288 120.728 120.400 0.065 0.000 2.116 262 D HA -0.186 4.452 4.640 -0.002 0.000 0.193 262 D C 2.381 178.687 176.300 0.009 0.000 0.998 262 D CA 1.303 55.321 54.000 0.030 0.000 0.836 262 D CB -0.217 40.589 40.800 0.010 0.000 0.951 262 D HN 0.239 nan 8.370 nan 0.000 0.449 263 L N -0.571 120.644 121.223 -0.013 0.000 2.017 263 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 263 L C 2.469 179.320 176.870 -0.032 0.000 1.073 263 L CA 1.096 55.878 54.840 -0.097 0.000 0.745 263 L CB -0.531 41.361 42.059 -0.279 0.000 0.894 263 L HN 0.106 nan 8.230 nan 0.000 0.432 264 Y N 0.631 120.882 120.300 -0.081 0.000 2.114 264 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 264 Y C 2.458 178.321 175.900 -0.062 0.000 1.143 264 Y CA 1.582 59.656 58.100 -0.044 0.000 1.135 264 Y CB -0.027 38.448 38.460 0.026 0.000 0.980 264 Y HN -0.004 nan 8.280 nan 0.000 0.499 265 L N 0.153 121.375 121.223 -0.002 0.000 2.083 265 L HA -0.250 4.089 4.340 -0.002 0.000 0.209 265 L C 2.035 178.821 176.870 -0.141 0.000 1.083 265 L CA 1.225 55.999 54.840 -0.109 0.000 0.752 265 L CB -0.635 41.429 42.059 0.010 0.000 0.899 265 L HN 0.306 nan 8.230 nan 0.000 0.433 266 N N -0.069 118.575 118.700 -0.094 0.000 2.142 266 N HA -0.201 4.538 4.740 -0.002 0.000 0.186 266 N C 1.764 177.200 175.510 -0.123 0.000 1.023 266 N CA 1.087 54.081 53.050 -0.094 0.000 0.852 266 N CB -0.094 38.353 38.487 -0.067 0.000 0.998 266 N HN 0.380 nan 8.380 nan 0.000 0.424 267 E N 0.141 120.254 120.200 -0.145 0.000 2.150 267 E HA 0.002 4.351 4.350 -0.002 0.000 0.193 267 E C -0.134 176.341 176.600 -0.208 0.000 0.985 267 E CA 0.667 56.976 56.400 -0.151 0.000 0.814 267 E CB 0.066 29.689 29.700 -0.130 0.000 0.752 267 E HN 0.301 nan 8.360 nan 0.000 0.466 268 G N 0.616 109.232 108.800 -0.307 0.000 3.445 268 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.686 268 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.686 268 G C -2.077 172.453 174.900 -0.616 0.000 1.113 268 G CA -0.323 44.544 45.100 -0.390 0.000 0.974 268 G HN 0.027 nan 8.290 nan 0.000 0.492 269 P HA -0.131 nan 4.420 nan 0.000 0.216 269 P C 1.727 178.005 177.300 -1.703 0.000 1.157 269 P CA 1.848 64.115 63.100 -1.387 0.000 0.880 269 P CB 0.218 31.235 31.700 -1.137 0.000 0.791 270 E N -0.610 118.821 120.200 -1.281 0.000 2.085 270 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 270 E C 2.135 178.488 176.600 -0.412 0.000 0.994 270 E CA 1.669 57.566 56.400 -0.839 0.000 0.801 270 E CB -1.077 28.394 29.700 -0.382 0.000 0.743 270 E HN 0.173 nan 8.360 nan 0.000 0.453 271 A N 0.360 122.972 122.820 -0.347 0.000 1.898 271 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 271 A C 2.467 179.992 177.584 -0.099 0.000 1.181 271 A CA 1.315 53.250 52.037 -0.170 0.000 0.620 271 A CB -0.662 18.247 19.000 -0.151 0.000 0.819 271 A HN 0.146 nan 8.150 nan 0.000 0.442 272 V N -1.154 118.649 119.914 -0.185 0.000 2.295 272 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 272 V C 2.471 178.743 176.094 0.297 0.000 1.049 272 V CA 1.815 64.148 62.300 0.056 0.000 1.024 272 V CB -1.093 30.765 31.823 0.059 0.000 0.648 272 V HN 0.790 nan 8.190 nan 0.000 0.447 273 W N 0.304 121.669 121.300 0.109 0.000 2.338 273 W HA -0.116 4.543 4.660 -0.002 0.000 0.304 273 W C 2.747 179.330 176.519 0.105 0.000 1.212 273 W CA 1.282 58.668 57.345 0.068 0.000 1.264 273 W CB -1.668 27.795 29.460 0.004 0.000 1.142 273 W HN 0.327 nan 8.180 nan 0.000 0.512 274 A N 1.570 124.545 122.820 0.258 0.000 1.902 274 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 274 A C 2.181 179.847 177.584 0.136 0.000 1.181 274 A CA 2.403 54.537 52.037 0.161 0.000 0.623 274 A CB -0.883 18.166 19.000 0.083 0.000 0.818 274 A HN 0.440 nan 8.150 nan 0.000 0.443 275 R N -1.550 119.033 120.500 0.139 0.000 2.115 275 R HA -0.083 4.256 4.340 -0.002 0.000 0.226 275 R C 1.864 178.210 176.300 0.077 0.000 1.100 275 R CA 1.556 57.705 56.100 0.082 0.000 0.980 275 R CB -0.802 29.526 30.300 0.048 0.000 0.875 275 R HN 0.544 nan 8.270 nan 0.000 0.445 276 H N 1.596 120.729 119.070 0.105 0.000 2.267 276 H HA -0.003 4.551 4.556 -0.002 0.000 0.297 276 H C 2.375 177.723 175.328 0.032 0.000 1.080 276 H CA 2.474 58.580 56.048 0.097 0.000 1.278 276 H CB -0.299 29.543 29.762 0.132 0.000 1.365 276 H HN 0.424 nan 8.280 nan 0.000 0.489 277 A N 0.457 123.386 122.820 0.181 0.000 1.908 277 A HA -0.174 4.144 4.320 -0.002 0.000 0.218 277 A C 2.323 179.915 177.584 0.013 0.000 1.181 277 A CA 1.774 53.857 52.037 0.076 0.000 0.627 277 A CB -0.815 18.233 19.000 0.081 0.000 0.818 277 A HN 0.345 nan 8.150 nan 0.000 0.445 278 L N -0.382 120.850 121.223 0.016 0.000 2.056 278 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 278 L C 2.505 179.330 176.870 -0.075 0.000 1.078 278 L CA 2.758 57.586 54.840 -0.020 0.000 0.749 278 L CB -1.038 41.017 42.059 -0.005 0.000 0.901 278 L HN 0.379 nan 8.230 nan 0.000 0.433 279 T N -0.018 114.474 114.554 -0.104 0.000 2.684 279 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 279 T C 1.895 176.337 174.700 -0.431 0.000 1.036 279 T CA 1.523 63.498 62.100 -0.208 0.000 1.148 279 T CB -0.614 68.148 68.868 -0.177 0.000 0.863 279 T HN 0.524 nan 8.240 nan 0.000 0.436 280 A N 1.419 123.958 122.820 -0.467 0.000 1.902 280 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 280 A C 2.238 179.714 177.584 -0.179 0.000 1.181 280 A CA 1.898 53.663 52.037 -0.452 0.000 0.623 280 A CB -0.545 18.380 19.000 -0.126 0.000 0.818 280 A HN 0.481 nan 8.150 nan 0.000 0.443 281 K N -0.297 120.038 120.400 -0.109 0.000 2.057 281 K HA -0.115 4.203 4.320 -0.002 0.000 0.207 281 K C 2.165 178.732 176.600 -0.055 0.000 1.049 281 K CA 1.273 57.527 56.287 -0.056 0.000 0.931 281 K CB -0.336 32.144 32.500 -0.034 0.000 0.714 281 K HN 0.367 nan 8.250 nan 0.000 0.440 282 A N 1.038 123.814 122.820 -0.074 0.000 1.902 282 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 282 A C 2.087 179.643 177.584 -0.047 0.000 1.181 282 A CA 1.794 53.798 52.037 -0.055 0.000 0.623 282 A CB -0.539 18.426 19.000 -0.058 0.000 0.818 282 A HN 0.456 nan 8.150 nan 0.000 0.443 283 M N -0.054 119.501 119.600 -0.076 0.000 2.065 283 M HA -0.159 4.319 4.480 -0.002 0.000 0.259 283 M C 2.122 178.425 176.300 0.005 0.000 1.069 283 M CA 1.802 57.090 55.300 -0.020 0.000 1.110 283 M CB -0.411 32.191 32.600 0.003 0.000 1.328 283 M HN 0.394 nan 8.290 nan 0.000 0.405 284 R N -0.528 119.972 120.500 0.001 0.000 2.081 284 R HA -0.092 4.246 4.340 -0.002 0.000 0.235 284 R C 2.229 178.533 176.300 0.006 0.000 1.131 284 R CA 1.485 57.593 56.100 0.015 0.000 0.960 284 R CB -0.884 29.425 30.300 0.016 0.000 0.856 284 R HN 0.535 nan 8.270 nan 0.000 0.436 285 A N 0.825 123.643 122.820 -0.004 0.000 1.908 285 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 285 A C 2.392 179.975 177.584 -0.001 0.000 1.181 285 A CA 1.855 53.890 52.037 -0.003 0.000 0.627 285 A CB -1.094 17.900 19.000 -0.009 0.000 0.818 285 A HN 0.482 nan 8.150 nan 0.000 0.445 286 G N -0.707 108.091 108.800 -0.002 0.000 2.402 286 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.216 286 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.216 286 G C 1.520 176.422 174.900 0.003 0.000 1.162 286 G CA 1.122 46.222 45.100 0.000 0.000 0.777 286 G HN 0.300 nan 8.290 nan 0.000 0.539 287 V N 1.075 120.993 119.914 0.005 0.000 2.255 287 V HA -0.213 3.905 4.120 -0.002 0.000 0.247 287 V C 3.195 179.295 176.094 0.010 0.000 1.051 287 V CA 2.494 64.797 62.300 0.006 0.000 1.018 287 V CB -0.918 30.911 31.823 0.010 0.000 0.641 287 V HN 0.403 nan 8.190 nan 0.000 0.445 288 T N 0.200 114.760 114.554 0.011 0.000 2.737 288 T HA -0.119 4.229 4.350 -0.002 0.000 0.265 288 T C 2.029 176.734 174.700 0.008 0.000 1.038 288 T CA 1.512 63.618 62.100 0.011 0.000 1.144 288 T CB -0.454 68.419 68.868 0.009 0.000 0.866 288 T HN 0.564 nan 8.240 nan 0.000 0.434 289 A N 2.291 125.114 122.820 0.005 0.000 1.972 289 A HA -0.068 4.251 4.320 -0.002 0.000 0.219 289 A C 2.295 179.882 177.584 0.005 0.000 1.169 289 A CA 1.805 53.845 52.037 0.004 0.000 0.635 289 A CB -0.776 18.225 19.000 0.002 0.000 0.810 289 A HN 0.721 nan 8.150 nan 0.000 0.446 290 M N -3.010 116.594 119.600 0.006 0.000 2.595 290 M HA 0.388 4.867 4.480 -0.002 0.000 0.248 290 M C 1.113 177.420 176.300 0.011 0.000 1.119 290 M CA 1.183 56.487 55.300 0.008 0.000 1.079 290 M CB 0.148 32.753 32.600 0.007 0.000 1.472 290 M HN 0.672 nan 8.290 nan 0.000 0.501 291 G N 1.443 110.250 108.800 0.012 0.000 2.138 291 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.193 291 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.193 291 G C -0.270 174.641 174.900 0.018 0.000 0.998 291 G CA -0.189 44.919 45.100 0.014 0.000 0.668 291 G HN 0.440 nan 8.290 nan 0.000 0.516 292 L N 0.866 122.100 121.223 0.019 0.000 2.376 292 L HA 0.800 5.138 4.340 -0.002 0.000 0.267 292 L C 0.833 177.721 176.870 0.030 0.000 1.035 292 L CA -0.499 54.356 54.840 0.025 0.000 0.800 292 L CB 1.793 43.864 42.059 0.020 0.000 1.290 292 L HN 0.365 nan 8.230 nan 0.000 0.462 293 S N -0.513 115.214 115.700 0.044 0.000 2.502 293 S HA 0.557 5.026 4.470 -0.002 0.000 0.304 293 S C -0.638 174.012 174.600 0.082 0.000 1.097 293 S CA -0.861 57.370 58.200 0.052 0.000 1.045 293 S CB 1.579 64.807 63.200 0.047 0.000 1.019 293 S HN 0.206 nan 8.310 nan 0.000 0.481 294 V N 4.832 124.790 119.914 0.074 0.000 2.585 294 V HA 0.000 4.119 4.120 -0.002 0.000 0.296 294 V C 1.383 177.573 176.094 0.161 0.000 1.035 294 V CA -0.236 62.130 62.300 0.110 0.000 1.084 294 V CB 0.375 32.243 31.823 0.076 0.000 0.953 294 V HN 1.099 nan 8.190 nan 0.000 0.483 295 W N 4.663 125.968 121.300 0.009 0.000 2.355 295 W HA -0.083 4.576 4.660 -0.002 0.000 0.309 295 W C 1.301 177.834 176.519 0.024 0.000 1.206 295 W CA 0.886 58.241 57.345 0.017 0.000 1.284 295 W CB 0.040 29.514 29.460 0.022 0.000 1.145 295 W HN 0.662 nan 8.180 nan 0.000 0.502 296 A N 1.075 123.979 122.820 0.140 0.000 2.587 296 A HA 0.232 4.551 4.320 -0.002 0.000 0.235 296 A C 1.365 178.899 177.584 -0.083 0.000 1.044 296 A CA 0.816 52.863 52.037 0.018 0.000 0.754 296 A CB 0.210 19.257 19.000 0.079 0.000 0.968 296 A HN 0.535 nan 8.150 nan 0.000 0.509 297 A N 2.333 125.083 122.820 -0.117 0.000 1.972 297 A HA 0.231 4.550 4.320 -0.002 0.000 0.219 297 A C 1.327 178.875 177.584 -0.060 0.000 1.169 297 A CA 1.785 53.753 52.037 -0.114 0.000 0.635 297 A CB -0.562 18.378 19.000 -0.100 0.000 0.810 297 A HN 2.023 nan 8.150 nan 0.000 0.446 298 S N -2.503 113.177 115.700 -0.032 0.000 2.564 298 S HA 0.435 4.904 4.470 -0.002 0.000 0.274 298 S C -0.042 174.557 174.600 -0.002 0.000 1.124 298 S CA 0.062 58.252 58.200 -0.016 0.000 0.869 298 S CB 1.560 64.753 63.200 -0.013 0.000 1.105 298 S HN 0.155 nan 8.310 nan 0.000 0.472 299 D N 1.888 122.288 120.400 0.000 0.000 2.182 299 D HA -0.166 4.473 4.640 -0.002 0.000 0.201 299 D C 2.078 178.381 176.300 0.004 0.000 0.986 299 D CA 2.191 56.194 54.000 0.006 0.000 0.847 299 D CB -0.077 40.725 40.800 0.004 0.000 0.942 299 D HN 0.641 nan 8.370 nan 0.000 0.467 300 S N -0.078 115.623 115.700 0.002 0.000 2.419 300 S HA -0.184 4.284 4.470 -0.002 0.000 0.233 300 S C 2.046 176.646 174.600 0.001 0.000 1.016 300 S CA 1.085 59.286 58.200 0.001 0.000 0.974 300 S CB -0.850 62.351 63.200 0.002 0.000 0.786 300 S HN 0.616 nan 8.310 nan 0.000 0.492 301 I N -1.168 119.405 120.570 0.005 0.000 3.956 301 I HA 0.556 4.724 4.170 -0.002 0.000 0.333 301 I C 0.734 176.856 176.117 0.008 0.000 1.302 301 I CA -0.631 60.674 61.300 0.008 0.000 1.122 301 I CB -0.225 37.787 38.000 0.019 0.000 1.013 301 I HN 0.227 nan 8.210 nan 0.000 0.405 302 A N 1.547 124.373 122.820 0.010 0.000 2.477 302 A HA 0.355 4.673 4.320 -0.002 0.000 0.246 302 A C 0.532 178.093 177.584 -0.038 0.000 1.078 302 A CA 0.089 52.136 52.037 0.017 0.000 0.770 302 A CB 0.253 19.273 19.000 0.033 0.000 1.011 302 A HN 0.447 nan 8.150 nan 0.000 0.494 303 S N 2.835 118.484 115.700 -0.084 0.000 2.549 303 S HA 0.339 4.808 4.470 -0.002 0.000 0.279 303 S C -1.236 173.287 174.600 -0.128 0.000 1.321 303 S CA -1.027 57.019 58.200 -0.257 0.000 1.054 303 S CB 0.511 63.307 63.200 -0.674 0.000 0.899 303 S HN 0.569 nan 8.310 nan 0.000 0.497 304 P HA 0.070 nan 4.420 nan 0.000 0.245 304 P C 0.755 178.117 177.300 0.103 0.000 1.212 304 P CA 0.595 63.692 63.100 -0.006 0.000 0.774 304 P CB -0.215 31.476 31.700 -0.015 0.000 0.999 305 T N -5.663 108.904 114.554 0.022 0.000 3.043 305 T HA 0.218 4.567 4.350 -0.002 0.000 0.272 305 T C 0.272 175.051 174.700 0.132 0.000 0.990 305 T CA 0.015 62.205 62.100 0.150 0.000 0.897 305 T CB -0.064 68.844 68.868 0.067 0.000 1.111 305 T HN -0.133 nan 8.240 nan 0.000 0.529 306 T N 1.584 116.196 114.554 0.097 0.000 3.193 306 T HA 0.446 4.795 4.350 -0.002 0.000 0.332 306 T C -1.328 173.414 174.700 0.070 0.000 1.208 306 T CA -0.533 61.579 62.100 0.020 0.000 1.080 306 T CB 2.035 71.010 68.868 0.180 0.000 1.180 306 T HN 0.067 nan 8.240 nan 0.000 0.469 307 T N 2.763 117.323 114.554 0.010 0.000 2.756 307 T HA 0.669 5.018 4.350 -0.002 0.000 0.290 307 T C 0.035 174.738 174.700 0.005 0.000 0.985 307 T CA -0.508 61.650 62.100 0.096 0.000 0.955 307 T CB 1.000 69.999 68.868 0.220 0.000 0.930 307 T HN 0.779 nan 8.240 nan 0.000 0.451 308 A N 3.520 126.367 122.820 0.046 0.000 2.290 308 A HA 0.694 5.013 4.320 -0.002 0.000 0.310 308 A C -0.225 177.399 177.584 0.066 0.000 1.202 308 A CA -0.565 51.471 52.037 -0.001 0.000 0.837 308 A CB 0.510 19.496 19.000 -0.024 0.000 1.139 308 A HN 0.675 nan 8.150 nan 0.000 0.509 309 V N 3.712 123.624 119.914 -0.004 0.000 2.409 309 V HA 0.347 4.466 4.120 -0.002 0.000 0.291 309 V C 0.606 176.744 176.094 0.074 0.000 1.020 309 V CA -0.709 61.615 62.300 0.040 0.000 0.848 309 V CB 1.344 33.142 31.823 -0.041 0.000 0.990 309 V HN 1.012 nan 8.190 nan 0.000 0.430 310 R N 2.835 123.458 120.500 0.205 0.000 2.522 310 R HA 0.148 4.487 4.340 -0.002 0.000 0.284 310 R C -0.036 176.345 176.300 0.135 0.000 1.032 310 R CA -0.046 56.224 56.100 0.284 0.000 1.049 310 R CB 0.429 30.937 30.300 0.347 0.000 0.956 310 R HN 0.773 nan 8.270 nan 0.000 0.422 311 T N 8.176 122.792 114.554 0.103 0.000 2.799 311 T HA 0.149 4.498 4.350 -0.002 0.000 0.296 311 T C -2.159 172.586 174.700 0.075 0.000 0.947 311 T CA -0.921 61.216 62.100 0.062 0.000 1.141 311 T CB 0.872 69.760 68.868 0.034 0.000 0.891 311 T HN 0.517 nan 8.240 nan 0.000 0.533 312 P HA 0.107 nan 4.420 nan 0.000 0.269 312 P C -0.199 177.129 177.300 0.046 0.000 1.215 312 P CA -0.443 62.687 63.100 0.051 0.000 0.780 312 P CB 0.418 32.143 31.700 0.041 0.000 0.898 313 D N 1.286 121.711 120.400 0.042 0.000 2.493 313 D HA 0.204 4.843 4.640 -0.002 0.000 0.240 313 D C 1.617 177.934 176.300 0.029 0.000 1.142 313 D CA 1.663 55.684 54.000 0.035 0.000 0.872 313 D CB 0.144 40.962 40.800 0.029 0.000 1.173 313 D HN 0.688 nan 8.370 nan 0.000 0.467 314 G N 1.103 109.919 108.800 0.026 0.000 2.225 314 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 314 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 314 G C 0.313 175.227 174.900 0.024 0.000 0.988 314 G CA 0.111 45.225 45.100 0.023 0.000 0.625 314 G HN 0.517 nan 8.290 nan 0.000 0.527 315 V N 1.928 121.859 119.914 0.028 0.000 2.465 315 V HA 0.462 4.580 4.120 -0.002 0.000 0.279 315 V C 0.116 176.226 176.094 0.026 0.000 1.045 315 V CA -0.546 61.771 62.300 0.029 0.000 0.938 315 V CB 1.783 33.627 31.823 0.035 0.000 0.986 315 V HN 0.341 nan 8.190 nan 0.000 0.467 316 D N 4.100 124.514 120.400 0.024 0.000 2.352 316 D HA 0.044 4.682 4.640 -0.002 0.000 0.245 316 D C 1.016 177.330 176.300 0.022 0.000 1.224 316 D CA -0.061 53.951 54.000 0.019 0.000 0.879 316 D CB 1.259 42.069 40.800 0.017 0.000 1.057 316 D HN 0.640 nan 8.370 nan 0.000 0.491 317 E N 4.154 124.364 120.200 0.016 0.000 2.106 317 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 317 E C 1.401 178.014 176.600 0.023 0.000 0.984 317 E CA 0.845 57.255 56.400 0.017 0.000 0.806 317 E CB 0.215 29.912 29.700 -0.004 0.000 0.750 317 E HN 0.560 nan 8.360 nan 0.000 0.458 318 K N 0.079 120.488 120.400 0.015 0.000 2.026 318 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 318 K C 2.085 178.699 176.600 0.022 0.000 1.048 318 K CA 1.228 57.525 56.287 0.015 0.000 0.929 318 K CB -0.178 32.326 32.500 0.006 0.000 0.713 318 K HN 0.076 nan 8.250 nan 0.000 0.439 319 A N 1.363 124.196 122.820 0.021 0.000 1.933 319 A HA -0.155 4.163 4.320 -0.002 0.000 0.218 319 A C 2.059 179.664 177.584 0.036 0.000 1.175 319 A CA 1.369 53.420 52.037 0.022 0.000 0.628 319 A CB -0.604 18.407 19.000 0.018 0.000 0.814 319 A HN 0.417 nan 8.150 nan 0.000 0.444 320 L N -0.253 121.000 121.223 0.051 0.000 1.989 320 L HA -0.173 4.166 4.340 -0.002 0.000 0.211 320 L C 2.502 179.436 176.870 0.108 0.000 1.071 320 L CA 2.133 57.021 54.840 0.081 0.000 0.749 320 L CB -0.435 41.675 42.059 0.083 0.000 0.890 320 L HN 0.340 nan 8.230 nan 0.000 0.431 321 R N -1.071 119.490 120.500 0.101 0.000 2.092 321 R HA -0.147 4.191 4.340 -0.002 0.000 0.231 321 R C 2.294 178.618 176.300 0.039 0.000 1.119 321 R CA 1.695 57.861 56.100 0.110 0.000 0.970 321 R CB -0.338 30.020 30.300 0.096 0.000 0.864 321 R HN 0.576 nan 8.270 nan 0.000 0.440 322 Q N -0.148 119.667 119.800 0.025 0.000 2.084 322 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 322 Q C 2.144 178.137 176.000 -0.012 0.000 0.978 322 Q CA 1.660 57.464 55.803 0.001 0.000 0.844 322 Q CB -0.108 28.632 28.738 0.003 0.000 0.898 322 Q HN 0.358 nan 8.270 nan 0.000 0.426 323 A N 0.944 123.766 122.820 0.003 0.000 1.897 323 A HA -0.025 4.294 4.320 -0.002 0.000 0.215 323 A C 2.302 179.856 177.584 -0.050 0.000 1.181 323 A CA 1.304 53.327 52.037 -0.024 0.000 0.620 323 A CB -0.688 18.317 19.000 0.009 0.000 0.821 323 A HN 0.381 nan 8.150 nan 0.000 0.443 324 A N -0.253 122.591 122.820 0.040 0.000 1.908 324 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 324 A C 2.275 179.821 177.584 -0.063 0.000 1.181 324 A CA 1.815 53.905 52.037 0.087 0.000 0.627 324 A CB -0.471 18.581 19.000 0.088 0.000 0.818 324 A HN 0.536 nan 8.150 nan 0.000 0.445 325 R N -0.795 119.639 120.500 -0.111 0.000 2.073 325 R HA 0.005 4.343 4.340 -0.002 0.000 0.229 325 R C 2.349 178.604 176.300 -0.075 0.000 1.120 325 R CA 1.198 57.213 56.100 -0.141 0.000 0.967 325 R CB -0.319 29.911 30.300 -0.118 0.000 0.862 325 R HN 0.448 nan 8.270 nan 0.000 0.436 326 A N 0.757 123.551 122.820 -0.043 0.000 1.930 326 A HA -0.097 4.221 4.320 -0.002 0.000 0.217 326 A C 2.091 179.684 177.584 0.015 0.000 1.175 326 A CA 1.035 53.081 52.037 0.015 0.000 0.627 326 A CB -0.230 18.750 19.000 -0.033 0.000 0.815 326 A HN 0.287 nan 8.150 nan 0.000 0.443 327 R N -2.388 117.976 120.500 -0.226 0.000 2.080 327 R HA 0.042 4.381 4.340 -0.002 0.000 0.222 327 R C 0.964 177.002 176.300 -0.435 0.000 1.107 327 R CA 1.501 57.278 56.100 -0.538 0.000 0.980 327 R CB -0.134 29.453 30.300 -1.189 0.000 0.879 327 R HN 0.719 nan 8.270 nan 0.000 0.439 328 Y N -1.918 118.459 120.300 0.128 0.000 2.527 328 Y HA 0.328 4.877 4.550 -0.002 0.000 0.247 328 Y C 1.169 176.922 175.900 -0.245 0.000 1.138 328 Y CA -0.045 58.085 58.100 0.049 0.000 1.228 328 Y CB 1.431 39.893 38.460 0.003 0.000 1.252 328 Y HN 0.179 nan 8.280 nan 0.000 0.531 329 G N 1.255 109.791 108.800 -0.440 0.000 2.153 329 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.252 329 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.252 329 G C -0.353 174.293 174.900 -0.423 0.000 0.994 329 G CA 0.310 44.908 45.100 -0.836 0.000 0.698 329 G HN 0.147 nan 8.290 nan 0.000 0.521 330 V N 0.535 120.267 119.914 -0.304 0.000 2.398 330 V HA 0.607 4.726 4.120 -0.002 0.000 0.286 330 V C 0.479 176.238 176.094 -0.558 0.000 1.026 330 V CA -0.820 61.251 62.300 -0.381 0.000 0.868 330 V CB 1.939 33.553 31.823 -0.349 0.000 0.982 330 V HN 0.264 nan 8.190 nan 0.000 0.443 331 V N 5.664 125.282 119.914 -0.493 0.000 2.398 331 V HA 0.556 4.675 4.120 -0.002 0.000 0.286 331 V C -0.490 175.368 176.094 -0.392 0.000 1.026 331 V CA -0.418 61.648 62.300 -0.392 0.000 0.868 331 V CB 1.158 32.863 31.823 -0.198 0.000 0.982 331 V HN 0.613 nan 8.190 nan 0.000 0.443 332 F N 0.963 120.891 119.950 -0.036 0.000 2.557 332 F HA 0.614 5.140 4.527 -0.002 0.000 0.336 332 F C 0.786 176.556 175.800 -0.050 0.000 1.058 332 F CA -1.066 56.907 58.000 -0.045 0.000 0.988 332 F CB 1.610 40.592 39.000 -0.030 0.000 1.275 332 F HN 0.336 nan 8.300 nan 0.000 0.488 333 S N 0.183 115.979 115.700 0.160 0.000 2.586 333 S HA 0.441 4.910 4.470 -0.002 0.000 0.274 333 S C -0.044 174.571 174.600 0.024 0.000 1.281 333 S CA -0.855 57.375 58.200 0.050 0.000 1.035 333 S CB 1.094 64.296 63.200 0.002 0.000 0.962 333 S HN 0.685 nan 8.310 nan 0.000 0.512 334 S N 2.251 117.950 115.700 -0.001 0.000 2.626 334 S HA 0.565 5.034 4.470 -0.002 0.000 0.257 334 S C 0.844 175.399 174.600 -0.074 0.000 1.288 334 S CA -0.475 57.705 58.200 -0.033 0.000 0.980 334 S CB -0.063 63.120 63.200 -0.029 0.000 0.975 334 S HN 0.806 nan 8.310 nan 0.000 0.577 335 G N -0.424 108.309 108.800 -0.112 0.000 2.570 335 G HA2 0.534 4.493 3.960 -0.002 0.000 0.276 335 G HA3 0.534 4.493 3.960 -0.002 0.000 0.276 335 G C -0.509 174.334 174.900 -0.094 0.000 1.346 335 G CA -0.947 44.067 45.100 -0.144 0.000 1.034 335 G HN 0.776 nan 8.290 nan 0.000 0.512 336 R N -1.813 118.631 120.500 -0.094 0.000 2.698 336 R HA 0.516 4.855 4.340 -0.002 0.000 0.275 336 R C 0.598 176.854 176.300 -0.073 0.000 1.001 336 R CA -0.057 55.994 56.100 -0.082 0.000 0.896 336 R CB 1.788 32.035 30.300 -0.089 0.000 1.218 336 R HN 1.135 nan 8.270 nan 0.000 0.462 337 G N 1.867 110.623 108.800 -0.073 0.000 2.651 337 G HA2 -0.482 3.477 3.960 -0.002 0.000 0.315 337 G HA3 -0.482 3.477 3.960 -0.002 0.000 0.315 337 G C 0.916 175.813 174.900 -0.005 0.000 1.258 337 G CA 1.074 46.147 45.100 -0.046 0.000 1.002 337 G HN 0.709 nan 8.290 nan 0.000 0.551 338 E N 0.311 120.548 120.200 0.062 0.000 2.171 338 E HA -0.103 4.246 4.350 -0.002 0.000 0.197 338 E C 2.637 179.274 176.600 0.062 0.000 0.997 338 E CA 2.935 59.379 56.400 0.073 0.000 0.810 338 E CB -0.606 29.164 29.700 0.117 0.000 0.738 338 E HN 0.955 nan 8.360 nan 0.000 0.467 339 T N -1.864 112.709 114.554 0.031 0.000 3.081 339 T HA 0.082 4.431 4.350 -0.002 0.000 0.250 339 T C 0.673 175.274 174.700 -0.165 0.000 1.100 339 T CA -0.197 61.827 62.100 -0.126 0.000 1.038 339 T CB -0.236 68.473 68.868 -0.266 0.000 0.962 339 T HN 0.110 nan 8.240 nan 0.000 0.516 340 L N 2.368 123.536 121.223 -0.091 0.000 2.513 340 L HA 0.500 4.839 4.340 -0.002 0.000 0.272 340 L C 1.384 178.213 176.870 -0.068 0.000 1.187 340 L CA 1.527 56.318 54.840 -0.081 0.000 0.895 340 L CB -0.224 41.801 42.059 -0.056 0.000 1.147 340 L HN 0.535 nan 8.230 nan 0.000 0.483 341 G N 3.285 112.044 108.800 -0.069 0.000 2.205 341 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.261 341 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.261 341 G C 1.118 175.990 174.900 -0.046 0.000 0.980 341 G CA 0.633 45.707 45.100 -0.044 0.000 0.632 341 G HN 0.657 nan 8.290 nan 0.000 0.533 342 K N -0.667 119.673 120.400 -0.100 0.000 2.348 342 K HA 0.450 4.769 4.320 -0.002 0.000 0.194 342 K C 0.667 177.156 176.600 -0.185 0.000 1.052 342 K CA 1.184 57.415 56.287 -0.093 0.000 1.004 342 K CB 0.390 32.819 32.500 -0.118 0.000 0.873 342 K HN 0.674 nan 8.250 nan 0.000 0.523 343 L N -3.232 117.817 121.223 -0.289 0.000 2.600 343 L HA 0.525 4.864 4.340 -0.002 0.000 0.257 343 L C -1.018 175.732 176.870 -0.200 0.000 1.048 343 L CA -0.803 53.860 54.840 -0.296 0.000 0.869 343 L CB 1.763 43.430 42.059 -0.654 0.000 1.482 343 L HN -0.312 nan 8.230 nan 0.000 0.408 344 T N -0.035 114.425 114.554 -0.157 0.000 2.863 344 T HA 0.714 5.062 4.350 -0.002 0.000 0.285 344 T C -0.596 174.004 174.700 -0.168 0.000 1.009 344 T CA -0.626 61.396 62.100 -0.130 0.000 0.989 344 T CB 1.595 70.394 68.868 -0.116 0.000 1.004 344 T HN 0.597 nan 8.240 nan 0.000 0.455 345 R N 1.740 122.158 120.500 -0.136 0.000 2.494 345 R HA 0.605 4.944 4.340 -0.002 0.000 0.305 345 R C -1.093 175.117 176.300 -0.150 0.000 0.959 345 R CA -0.844 55.173 56.100 -0.138 0.000 0.864 345 R CB 1.366 31.607 30.300 -0.098 0.000 1.159 345 R HN 0.423 nan 8.270 nan 0.000 0.446 346 I N 1.809 122.246 120.570 -0.222 0.000 2.354 346 I HA 0.273 4.442 4.170 -0.002 0.000 0.286 346 I C 0.806 176.678 176.117 -0.408 0.000 1.007 346 I CA -0.152 61.008 61.300 -0.234 0.000 1.167 346 I CB 1.809 39.645 38.000 -0.274 0.000 1.320 346 I HN 0.637 nan 8.210 nan 0.000 0.458 347 G N 4.797 113.430 108.800 -0.279 0.000 2.503 347 G HA2 0.368 4.327 3.960 -0.002 0.000 0.257 347 G HA3 0.368 4.327 3.960 -0.002 0.000 0.257 347 G C -0.428 174.180 174.900 -0.486 0.000 1.214 347 G CA -0.306 44.600 45.100 -0.323 0.000 0.839 347 G HN 0.636 nan 8.290 nan 0.000 0.559 348 H N 1.546 120.647 119.070 0.052 0.000 2.854 348 H HA 0.352 4.907 4.556 -0.002 0.000 0.275 348 H C -0.517 174.845 175.328 0.057 0.000 1.198 348 H CA -0.290 55.775 56.048 0.027 0.000 1.489 348 H CB 0.678 30.463 29.762 0.038 0.000 1.519 348 H HN 0.314 nan 8.280 nan 0.000 0.503 349 M N 1.028 120.665 119.600 0.063 0.000 2.183 349 M HA 0.351 4.829 4.480 -0.002 0.000 0.277 349 M C 0.856 177.166 176.300 0.017 0.000 0.995 349 M CA -0.247 55.134 55.300 0.135 0.000 0.969 349 M CB 2.732 35.376 32.600 0.074 0.000 1.659 349 M HN 0.773 nan 8.290 nan 0.000 0.462 350 G N 4.126 113.030 108.800 0.173 0.000 2.672 350 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.332 350 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.332 350 G C -1.399 173.390 174.900 -0.184 0.000 1.213 350 G CA 0.571 45.698 45.100 0.045 0.000 0.980 350 G HN 0.519 nan 8.290 nan 0.000 0.548 351 P HA -0.068 nan 4.420 nan 0.000 0.219 351 P C 1.795 179.025 177.300 -0.117 0.000 1.146 351 P CA 3.159 66.041 63.100 -0.364 0.000 0.808 351 P CB -0.505 30.873 31.700 -0.538 0.000 0.779 352 T N -3.847 110.595 114.554 -0.187 0.000 3.129 352 T HA 0.316 4.665 4.350 -0.002 0.000 0.251 352 T C 1.247 175.989 174.700 0.070 0.000 1.117 352 T CA 0.096 62.102 62.100 -0.157 0.000 1.034 352 T CB -0.655 68.073 68.868 -0.235 0.000 0.968 352 T HN 0.025 nan 8.240 nan 0.000 0.526 353 A N 2.130 124.923 122.820 -0.046 0.000 3.077 353 A HA 0.435 4.753 4.320 -0.002 0.000 0.255 353 A C 0.132 177.700 177.584 -0.027 0.000 1.728 353 A CA -0.523 51.422 52.037 -0.153 0.000 1.383 353 A CB -0.246 18.253 19.000 -0.835 0.000 1.097 353 A HN 0.445 nan 8.150 nan 0.000 0.634 354 Q N 0.043 119.922 119.800 0.131 0.000 2.323 354 Q HA 0.271 4.610 4.340 -0.002 0.000 0.271 354 Q C -2.411 173.598 176.000 0.014 0.000 1.048 354 Q CA -1.957 53.884 55.803 0.064 0.000 0.792 354 Q CB 2.025 30.796 28.738 0.054 0.000 1.280 354 Q HN 0.144 nan 8.270 nan 0.000 0.441 355 P HA -0.144 nan 4.420 nan 0.000 0.217 355 P C 1.329 178.587 177.300 -0.070 0.000 1.148 355 P CA 0.778 63.848 63.100 -0.050 0.000 0.828 355 P CB 0.274 31.943 31.700 -0.053 0.000 0.783 356 I N -1.800 118.675 120.570 -0.158 0.000 2.423 356 I HA -0.243 3.925 4.170 -0.002 0.000 0.254 356 I C 1.843 177.845 176.117 -0.192 0.000 1.151 356 I CA 1.471 62.642 61.300 -0.215 0.000 1.421 356 I CB -0.725 37.087 38.000 -0.313 0.000 1.079 356 I HN -0.024 nan 8.210 nan 0.000 0.431 357 Y N -0.196 120.118 120.300 0.023 0.000 2.314 357 Y HA -0.119 4.430 4.550 -0.002 0.000 0.293 357 Y C 2.488 178.436 175.900 0.080 0.000 1.129 357 Y CA 0.660 58.790 58.100 0.049 0.000 1.201 357 Y CB -0.567 37.926 38.460 0.055 0.000 0.999 357 Y HN 0.212 nan 8.280 nan 0.000 0.541 358 A N 0.585 123.516 122.820 0.185 0.000 1.908 358 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 358 A C 2.078 179.719 177.584 0.095 0.000 1.181 358 A CA 1.633 53.749 52.037 0.132 0.000 0.627 358 A CB -0.717 18.297 19.000 0.023 0.000 0.818 358 A HN 0.367 nan 8.150 nan 0.000 0.445 359 I N -0.011 120.590 120.570 0.052 0.000 2.179 359 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 359 I C 2.974 179.122 176.117 0.051 0.000 1.088 359 I CA 1.521 62.838 61.300 0.029 0.000 1.357 359 I CB -1.739 36.257 38.000 -0.007 0.000 1.051 359 I HN 0.367 nan 8.210 nan 0.000 0.409 360 A N 1.014 123.884 122.820 0.083 0.000 1.883 360 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 360 A C 2.602 180.270 177.584 0.140 0.000 1.186 360 A CA 2.281 54.378 52.037 0.100 0.000 0.624 360 A CB -0.901 18.194 19.000 0.159 0.000 0.822 360 A HN 0.430 nan 8.150 nan 0.000 0.444 361 A N -0.313 122.640 122.820 0.222 0.000 1.883 361 A HA -0.102 4.216 4.320 -0.002 0.000 0.217 361 A C 2.195 179.924 177.584 0.241 0.000 1.186 361 A CA 1.647 53.896 52.037 0.354 0.000 0.624 361 A CB -0.691 18.506 19.000 0.329 0.000 0.822 361 A HN 0.481 nan 8.150 nan 0.000 0.444 362 L N -0.746 120.545 121.223 0.114 0.000 2.083 362 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 362 L C 2.804 179.693 176.870 0.031 0.000 1.083 362 L CA 1.767 56.636 54.840 0.050 0.000 0.752 362 L CB -0.756 41.319 42.059 0.026 0.000 0.899 362 L HN 0.377 nan 8.230 nan 0.000 0.433 363 T N -0.354 114.204 114.554 0.007 0.000 2.737 363 T HA -0.136 4.212 4.350 -0.002 0.000 0.265 363 T C 2.001 176.593 174.700 -0.180 0.000 1.038 363 T CA 1.272 63.320 62.100 -0.087 0.000 1.144 363 T CB -0.234 68.566 68.868 -0.114 0.000 0.866 363 T HN 0.435 nan 8.240 nan 0.000 0.434 364 A N 1.160 123.925 122.820 -0.091 0.000 1.898 364 A HA 0.040 4.358 4.320 -0.002 0.000 0.216 364 A C 2.237 179.964 177.584 0.239 0.000 1.181 364 A CA 1.127 53.137 52.037 -0.045 0.000 0.620 364 A CB -0.763 18.317 19.000 0.134 0.000 0.819 364 A HN 0.389 nan 8.150 nan 0.000 0.442 365 L N 0.138 121.548 121.223 0.313 0.000 1.994 365 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 365 L C 2.448 179.395 176.870 0.128 0.000 1.071 365 L CA 2.476 57.455 54.840 0.232 0.000 0.745 365 L CB -1.170 40.889 42.059 0.001 0.000 0.892 365 L HN 0.298 nan 8.230 nan 0.000 0.431 366 G N -1.084 107.753 108.800 0.062 0.000 2.446 366 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 366 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 366 G C 1.519 176.456 174.900 0.063 0.000 1.168 366 G CA 0.703 45.827 45.100 0.040 0.000 0.771 366 G HN 0.629 nan 8.290 nan 0.000 0.551 367 G N 1.021 109.844 108.800 0.037 0.000 2.440 367 G HA2 0.028 3.987 3.960 -0.002 0.000 0.218 367 G HA3 0.028 3.987 3.960 -0.002 0.000 0.218 367 G C 2.046 177.126 174.900 0.301 0.000 1.154 367 G CA 1.596 46.776 45.100 0.132 0.000 0.767 367 G HN 0.687 nan 8.290 nan 0.000 0.552 368 A N 0.253 123.278 122.820 0.342 0.000 1.930 368 A HA 0.124 4.442 4.320 -0.002 0.000 0.217 368 A C 2.429 180.106 177.584 0.155 0.000 1.175 368 A CA 1.663 53.855 52.037 0.258 0.000 0.627 368 A CB -0.292 18.867 19.000 0.264 0.000 0.815 368 A HN 0.295 nan 8.150 nan 0.000 0.443 369 M N 0.090 119.768 119.600 0.131 0.000 2.117 369 M HA -0.136 4.343 4.480 -0.002 0.000 0.262 369 M C 1.687 178.033 176.300 0.076 0.000 1.065 369 M CA 1.400 56.752 55.300 0.087 0.000 1.114 369 M CB -1.579 31.061 32.600 0.067 0.000 1.361 369 M HN 0.559 nan 8.290 nan 0.000 0.408 370 N N 0.128 118.878 118.700 0.083 0.000 2.244 370 N HA -0.050 4.688 4.740 -0.002 0.000 0.183 370 N C 1.704 177.256 175.510 0.071 0.000 1.016 370 N CA 0.905 53.997 53.050 0.070 0.000 0.866 370 N CB -0.013 38.514 38.487 0.067 0.000 0.980 370 N HN 0.301 nan 8.380 nan 0.000 0.430 371 A N 1.171 124.045 122.820 0.090 0.000 1.972 371 A HA 0.021 4.340 4.320 -0.002 0.000 0.219 371 A C 2.094 179.710 177.584 0.053 0.000 1.169 371 A CA 1.478 53.559 52.037 0.072 0.000 0.635 371 A CB -0.403 18.645 19.000 0.080 0.000 0.810 371 A HN 0.330 nan 8.150 nan 0.000 0.446 372 A N -1.880 120.974 122.820 0.056 0.000 2.259 372 A HA 0.427 4.745 4.320 -0.002 0.000 0.208 372 A C 1.688 179.294 177.584 0.037 0.000 1.201 372 A CA 1.117 53.180 52.037 0.044 0.000 0.824 372 A CB -0.925 18.104 19.000 0.048 0.000 0.838 372 A HN 1.830 nan 8.150 nan 0.000 0.485 373 G N -0.967 107.855 108.800 0.038 0.000 2.175 373 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.244 373 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.244 373 G C 0.348 175.266 174.900 0.031 0.000 0.982 373 G CA 0.050 45.169 45.100 0.032 0.000 0.641 373 G HN 0.454 nan 8.290 nan 0.000 0.527 374 R N 0.185 120.707 120.500 0.036 0.000 2.801 374 R HA 0.547 4.886 4.340 -0.002 0.000 0.273 374 R C 0.477 176.796 176.300 0.032 0.000 1.080 374 R CA -0.114 56.006 56.100 0.033 0.000 1.197 374 R CB 0.096 30.418 30.300 0.037 0.000 1.109 374 R HN 0.354 nan 8.270 nan 0.000 0.535 375 K N 1.389 121.805 120.400 0.027 0.000 3.084 375 K HA 0.246 4.564 4.320 -0.002 0.000 0.172 375 K C -0.788 175.825 176.600 0.022 0.000 1.078 375 K CA -0.417 55.885 56.287 0.025 0.000 0.875 375 K CB 0.612 33.124 32.500 0.020 0.000 1.064 375 K HN 0.008 nan 8.250 nan 0.000 0.597 376 L N 1.235 122.473 121.223 0.025 0.000 2.417 376 L HA 0.257 4.595 4.340 -0.002 0.000 0.268 376 L C 0.671 177.551 176.870 0.017 0.000 1.158 376 L CA -0.029 54.824 54.840 0.021 0.000 0.819 376 L CB 0.776 42.849 42.059 0.023 0.000 1.112 376 L HN 0.406 nan 8.230 nan 0.000 0.458 377 A N 4.473 127.300 122.820 0.013 0.000 3.004 377 A HA 0.314 4.633 4.320 -0.002 0.000 0.286 377 A C 1.361 178.949 177.584 0.006 0.000 1.632 377 A CA -0.209 51.834 52.037 0.009 0.000 1.339 377 A CB -0.891 18.113 19.000 0.008 0.000 1.136 377 A HN 0.784 nan 8.150 nan 0.000 0.577 378 I N 1.283 121.856 120.570 0.005 0.000 2.179 378 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 378 I C 2.705 178.820 176.117 -0.004 0.000 1.088 378 I CA 1.611 62.910 61.300 -0.001 0.000 1.357 378 I CB -0.334 37.662 38.000 -0.007 0.000 1.051 378 I HN 0.593 nan 8.210 nan 0.000 0.409 379 G N 0.983 109.782 108.800 -0.003 0.000 2.440 379 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 379 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 379 G C 1.742 176.640 174.900 -0.003 0.000 1.154 379 G CA 0.630 45.728 45.100 -0.004 0.000 0.767 379 G HN 0.286 nan 8.290 nan 0.000 0.552 380 K N 0.316 120.715 120.400 -0.001 0.000 2.063 380 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 380 K C 2.772 179.371 176.600 -0.001 0.000 1.048 380 K CA 1.080 57.367 56.287 -0.000 0.000 0.928 380 K CB -0.511 31.990 32.500 0.002 0.000 0.713 380 K HN 0.303 nan 8.250 nan 0.000 0.442 381 G N 1.932 110.731 108.800 -0.000 0.000 2.421 381 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.216 381 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.216 381 G C 1.474 176.372 174.900 -0.003 0.000 1.171 381 G CA 0.434 45.534 45.100 -0.001 0.000 0.775 381 G HN 0.058 nan 8.290 nan 0.000 0.543 382 I N 1.390 121.957 120.570 -0.005 0.000 2.163 382 I HA -0.146 4.023 4.170 -0.002 0.000 0.243 382 I C 2.589 178.701 176.117 -0.008 0.000 1.085 382 I CA 1.152 62.448 61.300 -0.007 0.000 1.347 382 I CB -1.318 36.676 38.000 -0.010 0.000 1.044 382 I HN 0.353 nan 8.210 nan 0.000 0.408 383 E N 0.720 120.916 120.200 -0.007 0.000 2.110 383 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 383 E C 2.330 178.926 176.600 -0.007 0.000 0.988 383 E CA 1.294 57.690 56.400 -0.007 0.000 0.804 383 E CB -0.107 29.590 29.700 -0.005 0.000 0.745 383 E HN 0.507 nan 8.360 nan 0.000 0.458 384 A N 1.486 124.303 122.820 -0.006 0.000 1.898 384 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 384 A C 2.388 179.966 177.584 -0.009 0.000 1.181 384 A CA 1.589 53.622 52.037 -0.006 0.000 0.620 384 A CB -0.587 18.410 19.000 -0.004 0.000 0.819 384 A HN 0.290 nan 8.150 nan 0.000 0.442 385 A N -0.499 122.315 122.820 -0.010 0.000 1.877 385 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 385 A C 2.126 179.700 177.584 -0.018 0.000 1.186 385 A CA 1.737 53.765 52.037 -0.015 0.000 0.620 385 A CB -0.673 18.320 19.000 -0.012 0.000 0.822 385 A HN 0.647 nan 8.150 nan 0.000 0.443 386 L N -0.158 121.056 121.223 -0.016 0.000 2.079 386 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 386 L C 2.680 179.540 176.870 -0.016 0.000 1.081 386 L CA 2.117 56.947 54.840 -0.018 0.000 0.752 386 L CB -0.767 41.282 42.059 -0.016 0.000 0.896 386 L HN 0.363 nan 8.230 nan 0.000 0.433 387 A N -1.321 121.491 122.820 -0.013 0.000 1.940 387 A HA -0.163 4.155 4.320 -0.002 0.000 0.219 387 A C 2.286 179.863 177.584 -0.012 0.000 1.176 387 A CA 1.988 54.018 52.037 -0.011 0.000 0.631 387 A CB -1.070 17.925 19.000 -0.008 0.000 0.814 387 A HN 0.301 nan 8.150 nan 0.000 0.446 388 V N 0.164 120.069 119.914 -0.014 0.000 2.295 388 V HA -0.274 3.844 4.120 -0.002 0.000 0.246 388 V C 2.425 178.509 176.094 -0.017 0.000 1.049 388 V CA 2.083 64.374 62.300 -0.015 0.000 1.024 388 V CB -0.664 31.148 31.823 -0.019 0.000 0.648 388 V HN 0.586 nan 8.190 nan 0.000 0.447 389 I N 0.110 120.667 120.570 -0.021 0.000 2.179 389 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 389 I C 2.235 178.341 176.117 -0.017 0.000 1.088 389 I CA 1.712 62.999 61.300 -0.022 0.000 1.357 389 I CB -0.537 37.446 38.000 -0.028 0.000 1.051 389 I HN 0.297 nan 8.210 nan 0.000 0.409 390 D N 0.977 121.367 120.400 -0.016 0.000 2.219 390 D HA -0.104 4.535 4.640 -0.002 0.000 0.205 390 D C 2.166 178.460 176.300 -0.011 0.000 0.970 390 D CA 1.368 55.360 54.000 -0.013 0.000 0.851 390 D CB -0.099 40.694 40.800 -0.013 0.000 0.943 390 D HN 0.360 nan 8.370 nan 0.000 0.488 391 A N 0.233 123.047 122.820 -0.010 0.000 2.119 391 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 391 A C 1.774 179.354 177.584 -0.006 0.000 1.153 391 A CA 1.184 53.217 52.037 -0.007 0.000 0.692 391 A CB -0.176 18.820 19.000 -0.006 0.000 0.799 391 A HN 0.069 nan 8.150 nan 0.000 0.458 392 D N -0.937 119.459 120.400 -0.007 0.000 2.354 392 D HA 0.368 5.006 4.640 -0.002 0.000 0.209 392 D C 1.067 177.364 176.300 -0.006 0.000 1.015 392 D CA 0.599 54.596 54.000 -0.004 0.000 0.867 392 D CB -0.017 40.780 40.800 -0.004 0.000 0.933 392 D HN 0.442 nan 8.370 nan 0.000 0.520 393 A N 0.000 122.815 122.820 -0.009 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 393 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 393 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486