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 2z9u_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 0.000 176.179 176.300 -0.201 0.000 1.140 2 M CA 0.000 55.202 55.300 -0.164 0.000 0.988 2 M CB 0.000 32.468 32.600 -0.219 0.000 1.302 3 R N 1.440 121.793 120.500 -0.246 0.000 2.744 3 R HA 0.573 4.912 4.340 -0.002 0.000 0.279 3 R C -2.141 173.983 176.300 -0.294 0.000 0.977 3 R CA -0.585 55.393 56.100 -0.204 0.000 0.906 3 R CB 1.672 31.901 30.300 -0.120 0.000 1.197 3 R HN 0.839 nan 8.270 nan 0.000 0.463 4 Y N 2.764 123.012 120.300 -0.086 0.000 2.341 4 Y HA 0.293 4.842 4.550 -0.002 0.000 0.340 4 Y C -1.362 174.490 175.900 -0.081 0.000 0.997 4 Y CA -1.701 56.356 58.100 -0.071 0.000 1.149 4 Y CB 0.806 39.226 38.460 -0.067 0.000 1.171 4 Y HN 0.311 nan 8.280 nan 0.000 0.494 5 P HA 0.093 nan 4.420 nan 0.000 0.274 5 P C -0.107 177.176 177.300 -0.028 0.000 1.231 5 P CA -0.233 62.841 63.100 -0.044 0.000 0.790 5 P CB 1.282 32.935 31.700 -0.079 0.000 0.951 6 E N 0.298 120.435 120.200 -0.104 0.000 2.204 6 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 6 E C 1.356 178.006 176.600 0.083 0.000 0.989 6 E CA 1.102 57.481 56.400 -0.035 0.000 0.824 6 E CB -0.223 29.447 29.700 -0.050 0.000 0.756 6 E HN 0.543 nan 8.360 nan 0.000 0.477 7 H N -0.118 118.956 119.070 0.006 0.000 2.512 7 H HA 0.224 4.779 4.556 -0.002 0.000 0.279 7 H C 0.690 176.023 175.328 0.008 0.000 0.999 7 H CA 0.562 56.612 56.048 0.003 0.000 1.283 7 H CB -0.166 29.598 29.762 0.002 0.000 1.421 7 H HN 0.062 nan 8.280 nan 0.000 0.554 8 A N 0.736 123.627 122.820 0.118 0.000 2.264 8 A HA 0.276 4.595 4.320 -0.002 0.000 0.304 8 A C -0.201 177.418 177.584 0.058 0.000 1.100 8 A CA -0.638 51.449 52.037 0.082 0.000 0.839 8 A CB 0.615 19.662 19.000 0.079 0.000 1.121 8 A HN 0.049 nan 8.150 nan 0.000 0.496 9 D N 1.525 121.950 120.400 0.042 0.000 2.449 9 D HA 0.317 4.956 4.640 -0.002 0.000 0.236 9 D C -1.700 174.592 176.300 -0.012 0.000 1.149 9 D CA -0.111 53.895 54.000 0.011 0.000 0.878 9 D CB 0.309 41.114 40.800 0.007 0.000 1.198 9 D HN 0.360 nan 8.370 nan 0.000 0.446 10 P HA 0.102 nan 4.420 nan 0.000 0.282 10 P C 0.407 177.598 177.300 -0.182 0.000 1.287 10 P CA -0.489 62.511 63.100 -0.166 0.000 0.792 10 P CB 0.912 32.511 31.700 -0.169 0.000 1.163 11 V N -0.477 119.261 119.914 -0.294 0.000 2.426 11 V HA 0.058 4.177 4.120 -0.002 0.000 0.242 11 V C 1.153 177.160 176.094 -0.144 0.000 1.036 11 V CA 1.256 63.436 62.300 -0.200 0.000 1.044 11 V CB -0.435 31.240 31.823 -0.246 0.000 0.688 11 V HN 0.376 nan 8.190 nan 0.000 0.462 12 I N -0.083 120.377 120.570 -0.182 0.000 2.478 12 I HA 0.314 4.483 4.170 -0.002 0.000 0.287 12 I C -0.688 175.302 176.117 -0.211 0.000 1.042 12 I CA -0.225 60.968 61.300 -0.178 0.000 1.067 12 I CB 1.924 39.837 38.000 -0.145 0.000 1.233 12 I HN -0.072 nan 8.210 nan 0.000 0.431 13 T N 7.294 121.729 114.554 -0.199 0.000 2.723 13 T HA 0.414 4.763 4.350 -0.002 0.000 0.297 13 T C 0.523 175.120 174.700 -0.171 0.000 0.925 13 T CA -0.094 61.900 62.100 -0.176 0.000 1.030 13 T CB 0.417 69.203 68.868 -0.137 0.000 0.905 13 T HN 0.402 nan 8.240 nan 0.000 0.502 14 L N 3.959 125.111 121.223 -0.118 0.000 3.168 14 L HA 0.217 4.555 4.340 -0.002 0.000 0.277 14 L C 1.263 178.174 176.870 0.069 0.000 1.308 14 L CA -0.543 54.286 54.840 -0.018 0.000 0.976 14 L CB -0.139 41.986 42.059 0.108 0.000 1.383 14 L HN 0.693 nan 8.230 nan 0.000 0.572 15 T N -3.190 111.363 114.554 -0.001 0.000 2.788 15 T HA 0.406 4.754 4.350 -0.002 0.000 0.280 15 T C 1.111 175.794 174.700 -0.029 0.000 0.984 15 T CA -0.148 61.958 62.100 0.011 0.000 0.972 15 T CB 2.019 70.878 68.868 -0.015 0.000 1.039 15 T HN 0.182 nan 8.240 nan 0.000 0.530 16 A N 0.038 122.840 122.820 -0.030 0.000 2.310 16 A HA 0.603 4.922 4.320 -0.002 0.000 0.230 16 A C 1.192 178.755 177.584 -0.034 0.000 1.294 16 A CA 0.102 52.117 52.037 -0.038 0.000 0.898 16 A CB -1.559 17.416 19.000 -0.041 0.000 0.917 16 A HN 2.023 nan 8.150 nan 0.000 0.491 17 G N -0.340 108.439 108.800 -0.036 0.000 2.784 17 G HA2 0.102 4.061 3.960 -0.002 0.000 0.686 17 G HA3 0.102 4.061 3.960 -0.002 0.000 0.686 17 G C -2.972 171.910 174.900 -0.031 0.000 1.156 17 G CA -0.764 44.314 45.100 -0.037 0.000 0.757 17 G HN 0.213 nan 8.290 nan 0.000 0.642 18 P HA 0.462 nan 4.420 nan 0.000 0.269 18 P C 0.556 177.825 177.300 -0.053 0.000 1.209 18 P CA -0.105 62.973 63.100 -0.037 0.000 0.776 18 P CB 1.093 32.776 31.700 -0.030 0.000 0.876 19 V N -0.414 119.457 119.914 -0.071 0.000 3.103 19 V HA 0.464 4.583 4.120 -0.002 0.000 0.318 19 V C 0.153 176.186 176.094 -0.101 0.000 1.114 19 V CA -1.299 60.942 62.300 -0.099 0.000 1.020 19 V CB 1.475 33.220 31.823 -0.129 0.000 1.085 19 V HN 0.527 nan 8.190 nan 0.000 0.446 20 N N 0.901 119.532 118.700 -0.114 0.000 2.458 20 N HA 0.348 5.087 4.740 -0.002 0.000 0.258 20 N C 0.241 175.683 175.510 -0.113 0.000 1.219 20 N CA 0.200 53.195 53.050 -0.092 0.000 0.902 20 N CB 0.963 39.398 38.487 -0.087 0.000 1.076 20 N HN 1.159 nan 8.380 nan 0.000 0.455 21 A N 3.304 126.084 122.820 -0.065 0.000 2.366 21 A HA 0.113 4.432 4.320 -0.002 0.000 0.249 21 A C -0.614 176.956 177.584 -0.024 0.000 1.084 21 A CA -0.188 51.818 52.037 -0.052 0.000 0.794 21 A CB 0.042 19.057 19.000 0.024 0.000 1.034 21 A HN 0.711 nan 8.150 nan 0.000 0.491 22 Y N 1.413 121.731 120.300 0.030 0.000 2.903 22 Y HA 0.024 4.573 4.550 -0.002 0.000 0.338 22 Y C -0.960 174.960 175.900 0.033 0.000 1.265 22 Y CA -0.216 57.907 58.100 0.038 0.000 1.532 22 Y CB -0.019 38.470 38.460 0.049 0.000 1.293 22 Y HN 0.539 nan 8.280 nan 0.000 0.609 23 P HA -0.156 nan 4.420 nan 0.000 0.218 23 P C 0.711 178.077 177.300 0.109 0.000 1.149 23 P CA 1.564 64.739 63.100 0.126 0.000 0.817 23 P CB 0.374 32.137 31.700 0.104 0.000 0.785 24 E N -0.281 119.986 120.200 0.113 0.000 2.110 24 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 24 E C 2.083 178.733 176.600 0.083 0.000 0.988 24 E CA 0.866 57.309 56.400 0.071 0.000 0.804 24 E CB -1.117 28.600 29.700 0.028 0.000 0.745 24 E HN 0.059 nan 8.360 nan 0.000 0.458 25 V N 0.695 120.685 119.914 0.127 0.000 2.379 25 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 25 V C 2.145 178.293 176.094 0.090 0.000 1.044 25 V CA 1.270 63.642 62.300 0.119 0.000 1.036 25 V CB -0.422 31.503 31.823 0.170 0.000 0.664 25 V HN 0.256 nan 8.190 nan 0.000 0.453 26 L N -0.445 120.830 121.223 0.087 0.000 2.079 26 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 26 L C 2.771 179.675 176.870 0.056 0.000 1.081 26 L CA 1.782 56.659 54.840 0.063 0.000 0.752 26 L CB -0.597 41.495 42.059 0.054 0.000 0.896 26 L HN 0.265 nan 8.230 nan 0.000 0.433 27 R N -0.339 120.196 120.500 0.058 0.000 2.073 27 R HA -0.054 4.285 4.340 -0.002 0.000 0.229 27 R C 2.437 178.768 176.300 0.052 0.000 1.120 27 R CA 1.077 57.207 56.100 0.050 0.000 0.967 27 R CB -0.698 29.630 30.300 0.047 0.000 0.862 27 R HN 0.408 nan 8.270 nan 0.000 0.436 28 G N 1.438 110.273 108.800 0.058 0.000 2.442 28 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.219 28 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.219 28 G C 1.412 176.351 174.900 0.065 0.000 1.141 28 G CA 0.574 45.710 45.100 0.060 0.000 0.763 28 G HN 0.142 nan 8.290 nan 0.000 0.554 29 L N 0.649 121.910 121.223 0.062 0.000 2.187 29 L HA 0.020 4.359 4.340 -0.002 0.000 0.213 29 L C 2.751 179.654 176.870 0.056 0.000 1.100 29 L CA 0.869 55.745 54.840 0.060 0.000 0.765 29 L CB -0.176 41.915 42.059 0.053 0.000 0.904 29 L HN 0.315 nan 8.230 nan 0.000 0.437 30 G N -0.785 108.046 108.800 0.052 0.000 3.233 30 G HA2 0.056 4.015 3.960 -0.002 0.000 0.227 30 G HA3 0.056 4.015 3.960 -0.002 0.000 0.227 30 G C 0.667 175.597 174.900 0.050 0.000 1.175 30 G CA -0.470 44.658 45.100 0.047 0.000 0.781 30 G HN 0.167 nan 8.290 nan 0.000 0.542 31 R N 0.434 120.970 120.500 0.060 0.000 2.784 31 R HA 0.165 4.503 4.340 -0.002 0.000 0.266 31 R C 0.191 176.532 176.300 0.068 0.000 1.044 31 R CA 0.021 56.160 56.100 0.066 0.000 1.151 31 R CB 0.096 30.443 30.300 0.079 0.000 1.037 31 R HN 0.031 nan 8.270 nan 0.000 0.478 32 T N 1.692 116.288 114.554 0.070 0.000 2.849 32 T HA -0.021 4.328 4.350 -0.002 0.000 0.289 32 T C 0.144 174.891 174.700 0.078 0.000 1.010 32 T CA 0.011 62.152 62.100 0.069 0.000 1.161 32 T CB 0.182 69.094 68.868 0.073 0.000 0.989 32 T HN 0.164 nan 8.240 nan 0.000 0.523 33 V N 6.669 126.615 119.914 0.054 0.000 2.387 33 V HA 0.198 4.316 4.120 -0.002 0.000 0.260 33 V C 0.566 176.673 176.094 0.022 0.000 1.054 33 V CA -0.260 62.057 62.300 0.029 0.000 0.967 33 V CB -0.083 31.745 31.823 0.009 0.000 1.036 33 V HN 0.657 nan 8.190 nan 0.000 0.481 34 L N 4.704 125.937 121.223 0.017 0.000 2.421 34 L HA 0.434 4.773 4.340 -0.002 0.000 0.263 34 L C 0.162 177.010 176.870 -0.036 0.000 1.122 34 L CA -0.673 54.193 54.840 0.043 0.000 0.804 34 L CB 0.701 42.853 42.059 0.155 0.000 1.150 34 L HN 0.556 nan 8.230 nan 0.000 0.457 35 Y N 1.693 121.949 120.300 -0.074 0.000 2.811 35 Y HA -0.158 4.390 4.550 -0.002 0.000 0.334 35 Y C 1.306 177.109 175.900 -0.162 0.000 1.247 35 Y CA -0.514 57.539 58.100 -0.077 0.000 1.526 35 Y CB 0.778 39.256 38.460 0.030 0.000 1.284 35 Y HN 0.780 nan 8.280 nan 0.000 0.586 36 D N 3.570 123.667 120.400 -0.503 0.000 2.312 36 D HA -0.212 4.427 4.640 -0.002 0.000 0.211 36 D C 0.596 176.593 176.300 -0.506 0.000 0.964 36 D CA 1.158 54.746 54.000 -0.687 0.000 0.877 36 D CB -0.427 39.892 40.800 -0.800 0.000 0.924 36 D HN 0.700 nan 8.370 nan 0.000 0.515 37 Y N 0.643 120.473 120.300 -0.784 0.000 2.468 37 Y HA 0.126 4.675 4.550 -0.002 0.000 0.268 37 Y C 0.769 176.535 175.900 -0.224 0.000 1.177 37 Y CA -0.662 57.115 58.100 -0.538 0.000 1.265 37 Y CB 0.173 38.246 38.460 -0.644 0.000 1.103 37 Y HN -0.112 nan 8.280 nan 0.000 0.522 38 D N 2.447 122.859 120.400 0.020 0.000 2.425 38 D HA -0.026 4.612 4.640 -0.002 0.000 0.247 38 D C -1.577 174.832 176.300 0.181 0.000 1.147 38 D CA -1.255 52.878 54.000 0.222 0.000 0.879 38 D CB 1.610 42.572 40.800 0.269 0.000 1.179 38 D HN 0.082 nan 8.370 nan 0.000 0.456 39 P HA -0.154 nan 4.420 nan 0.000 0.218 39 P C 0.973 178.338 177.300 0.108 0.000 1.148 39 P CA 1.017 64.181 63.100 0.106 0.000 0.822 39 P CB 0.139 31.890 31.700 0.086 0.000 0.784 40 A N -0.772 122.127 122.820 0.133 0.000 1.930 40 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 40 A C 2.126 179.802 177.584 0.153 0.000 1.175 40 A CA 1.081 53.194 52.037 0.127 0.000 0.627 40 A CB -1.728 17.351 19.000 0.130 0.000 0.815 40 A HN 0.168 nan 8.150 nan 0.000 0.443 41 F N 0.339 120.338 119.950 0.081 0.000 2.206 41 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 41 F C 2.534 178.420 175.800 0.143 0.000 1.090 41 F CA 1.701 59.760 58.000 0.098 0.000 1.323 41 F CB -0.039 38.996 39.000 0.058 0.000 1.028 41 F HN 0.187 nan 8.300 nan 0.000 0.492 42 Q N 0.066 119.944 119.800 0.130 0.000 2.124 42 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 42 Q C 2.250 178.250 176.000 0.000 0.000 0.977 42 Q CA 1.407 57.235 55.803 0.042 0.000 0.850 42 Q CB -0.737 28.006 28.738 0.009 0.000 0.901 42 Q HN 0.435 nan 8.270 nan 0.000 0.429 43 L N 0.692 121.920 121.223 0.008 0.000 2.027 43 L HA -0.141 4.198 4.340 -0.002 0.000 0.206 43 L C 2.238 179.100 176.870 -0.013 0.000 1.074 43 L CA 1.290 56.139 54.840 0.016 0.000 0.745 43 L CB -1.040 41.036 42.059 0.029 0.000 0.898 43 L HN 0.182 nan 8.230 nan 0.000 0.433 44 L N -1.193 119.986 121.223 -0.072 0.000 1.997 44 L HA -0.311 4.028 4.340 -0.002 0.000 0.216 44 L C 2.418 179.191 176.870 -0.162 0.000 1.074 44 L CA 2.200 56.965 54.840 -0.125 0.000 0.763 44 L CB -1.067 40.899 42.059 -0.155 0.000 0.890 44 L HN 0.445 nan 8.230 nan 0.000 0.434 45 Y N 0.322 120.370 120.300 -0.421 0.000 2.128 45 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 45 Y C 2.698 178.594 175.900 -0.006 0.000 1.154 45 Y CA 2.249 60.194 58.100 -0.257 0.000 1.149 45 Y CB -0.210 38.122 38.460 -0.212 0.000 0.976 45 Y HN 0.454 nan 8.280 nan 0.000 0.505 46 E N 0.076 120.398 120.200 0.204 0.000 2.085 46 E HA -0.273 4.075 4.350 -0.002 0.000 0.194 46 E C 2.045 178.709 176.600 0.107 0.000 0.994 46 E CA 1.762 58.304 56.400 0.235 0.000 0.801 46 E CB -0.069 29.768 29.700 0.227 0.000 0.743 46 E HN 0.477 nan 8.360 nan 0.000 0.453 47 K N -0.212 120.209 120.400 0.035 0.000 2.097 47 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 47 K C 2.118 178.698 176.600 -0.032 0.000 1.050 47 K CA 1.233 57.522 56.287 0.004 0.000 0.938 47 K CB 0.066 32.564 32.500 -0.002 0.000 0.718 47 K HN 0.050 nan 8.250 nan 0.000 0.442 48 V N 0.914 120.775 119.914 -0.087 0.000 2.358 48 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 48 V C 2.232 178.251 176.094 -0.126 0.000 1.047 48 V CA 1.353 63.579 62.300 -0.124 0.000 1.035 48 V CB -0.266 31.431 31.823 -0.209 0.000 0.658 48 V HN 0.070 nan 8.190 nan 0.000 0.452 49 V N 0.497 120.327 119.914 -0.141 0.000 2.332 49 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 49 V C 2.307 178.367 176.094 -0.058 0.000 1.055 49 V CA 2.533 64.788 62.300 -0.074 0.000 1.038 49 V CB -0.721 31.131 31.823 0.048 0.000 0.651 49 V HN 0.625 nan 8.190 nan 0.000 0.450 50 D N -0.101 120.274 120.400 -0.042 0.000 2.104 50 D HA -0.190 4.449 4.640 -0.002 0.000 0.194 50 D C 2.242 178.528 176.300 -0.023 0.000 0.994 50 D CA 1.469 55.442 54.000 -0.045 0.000 0.830 50 D CB -0.099 40.688 40.800 -0.023 0.000 0.959 50 D HN 0.377 nan 8.370 nan 0.000 0.452 51 K N -0.157 120.237 120.400 -0.011 0.000 2.057 51 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 51 K C 2.161 178.786 176.600 0.043 0.000 1.049 51 K CA 1.075 57.374 56.287 0.020 0.000 0.931 51 K CB -0.145 32.369 32.500 0.023 0.000 0.714 51 K HN 0.125 nan 8.250 nan 0.000 0.440 52 A N 1.367 124.191 122.820 0.007 0.000 1.902 52 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 52 A C 2.158 179.749 177.584 0.011 0.000 1.181 52 A CA 1.555 53.596 52.037 0.006 0.000 0.623 52 A CB -0.567 18.402 19.000 -0.052 0.000 0.818 52 A HN 0.367 nan 8.150 nan 0.000 0.443 53 Q N -0.274 119.515 119.800 -0.018 0.000 2.061 53 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 53 Q C 2.220 178.231 176.000 0.019 0.000 0.984 53 Q CA 2.116 57.904 55.803 -0.026 0.000 0.846 53 Q CB -0.185 28.511 28.738 -0.069 0.000 0.902 53 Q HN 0.677 nan 8.270 nan 0.000 0.421 54 K N -0.342 120.078 120.400 0.034 0.000 2.026 54 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 54 K C 1.967 178.657 176.600 0.150 0.000 1.048 54 K CA 1.282 57.604 56.287 0.059 0.000 0.929 54 K CB -0.264 32.262 32.500 0.043 0.000 0.713 54 K HN 0.272 nan 8.250 nan 0.000 0.439 55 A N 1.073 124.036 122.820 0.238 0.000 1.933 55 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 55 A C 1.948 179.930 177.584 0.662 0.000 1.175 55 A CA 1.645 53.974 52.037 0.487 0.000 0.628 55 A CB -0.376 18.946 19.000 0.537 0.000 0.814 55 A HN 0.396 nan 8.150 nan 0.000 0.444 56 M N -1.690 118.140 119.600 0.383 0.000 2.561 56 M HA 0.155 4.634 4.480 -0.002 0.000 0.238 56 M C 0.180 176.619 176.300 0.232 0.000 1.131 56 M CA 0.129 55.618 55.300 0.314 0.000 1.046 56 M CB 0.171 32.704 32.600 -0.112 0.000 1.532 56 M HN 0.311 nan 8.290 nan 0.000 0.497 57 R N 0.807 121.385 120.500 0.129 0.000 3.525 57 R HA -0.142 4.197 4.340 -0.002 0.000 0.276 57 R C -0.898 175.374 176.300 -0.047 0.000 1.116 57 R CA 0.320 56.396 56.100 -0.040 0.000 0.745 57 R CB -2.371 27.757 30.300 -0.286 0.000 1.185 57 R HN 0.406 nan 8.270 nan 0.000 0.454 58 L N 0.290 121.496 121.223 -0.029 0.000 2.312 58 L HA 0.148 4.487 4.340 -0.002 0.000 0.281 58 L C 1.750 178.593 176.870 -0.046 0.000 1.070 58 L CA 0.210 55.022 54.840 -0.047 0.000 0.805 58 L CB 1.679 43.706 42.059 -0.054 0.000 1.174 58 L HN 0.217 nan 8.230 nan 0.000 0.434 59 S N 1.111 116.788 115.700 -0.039 0.000 2.489 59 S HA -0.017 4.452 4.470 -0.002 0.000 0.228 59 S C 0.414 174.990 174.600 -0.039 0.000 0.995 59 S CA 0.146 58.325 58.200 -0.035 0.000 0.934 59 S CB -0.501 62.685 63.200 -0.023 0.000 0.771 59 S HN 0.858 nan 8.310 nan 0.000 0.522 60 N N -0.203 118.479 118.700 -0.031 0.000 3.167 60 N HA 0.441 5.180 4.740 -0.002 0.000 0.323 60 N C -1.611 173.856 175.510 -0.072 0.000 1.478 60 N CA -1.323 51.702 53.050 -0.042 0.000 0.753 60 N CB 0.887 39.395 38.487 0.036 0.000 1.721 60 N HN -0.165 nan 8.380 nan 0.000 0.618 61 K N 1.056 121.384 120.400 -0.120 0.000 2.322 61 K HA 0.285 4.604 4.320 -0.002 0.000 0.283 61 K C -2.189 174.418 176.600 0.011 0.000 1.042 61 K CA -1.405 54.782 56.287 -0.166 0.000 0.958 61 K CB 0.790 33.011 32.500 -0.465 0.000 0.984 61 K HN 0.427 nan 8.250 nan 0.000 0.473 62 P HA 0.045 nan 4.420 nan 0.000 0.274 62 P C -0.697 176.664 177.300 0.101 0.000 1.237 62 P CA -0.417 62.698 63.100 0.025 0.000 0.793 62 P CB 0.795 32.470 31.700 -0.041 0.000 0.977 63 V N 3.388 123.377 119.914 0.125 0.000 2.407 63 V HA 0.286 4.405 4.120 -0.002 0.000 0.278 63 V C 0.724 176.850 176.094 0.054 0.000 1.037 63 V CA -0.585 61.832 62.300 0.196 0.000 0.900 63 V CB 0.835 32.797 31.823 0.231 0.000 0.983 63 V HN 0.363 nan 8.190 nan 0.000 0.459 64 I N 5.969 126.576 120.570 0.062 0.000 2.325 64 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 64 I C -0.292 175.632 176.117 -0.322 0.000 1.019 64 I CA -0.080 61.138 61.300 -0.136 0.000 1.302 64 I CB 0.976 38.870 38.000 -0.176 0.000 1.401 64 I HN 0.381 nan 8.210 nan 0.000 0.485 65 L N 5.834 126.809 121.223 -0.414 0.000 2.334 65 L HA 0.421 4.759 4.340 -0.002 0.000 0.272 65 L C 0.249 176.807 176.870 -0.520 0.000 1.020 65 L CA -0.800 53.732 54.840 -0.513 0.000 0.812 65 L CB 1.201 43.081 42.059 -0.298 0.000 1.264 65 L HN 0.533 nan 8.230 nan 0.000 0.439 66 H N 1.644 120.546 119.070 -0.279 0.000 2.498 66 H HA 0.408 4.963 4.556 -0.002 0.000 0.239 66 H C 0.031 175.395 175.328 0.060 0.000 1.586 66 H CA -0.098 55.913 56.048 -0.061 0.000 1.164 66 H CB 0.758 30.505 29.762 -0.025 0.000 1.597 66 H HN 0.761 nan 8.280 nan 0.000 0.516 67 G N 0.782 109.593 108.800 0.018 0.000 2.660 67 G HA2 0.266 4.225 3.960 -0.002 0.000 0.290 67 G HA3 0.266 4.225 3.960 -0.002 0.000 0.290 67 G C -0.766 174.120 174.900 -0.023 0.000 1.432 67 G CA -0.969 44.146 45.100 0.025 0.000 0.807 67 G HN 0.284 nan 8.290 nan 0.000 0.485 68 E N 0.403 120.598 120.200 -0.007 0.000 2.408 68 E HA 0.329 4.678 4.350 -0.002 0.000 0.259 68 E C -1.793 174.793 176.600 -0.023 0.000 1.110 68 E CA -0.930 55.460 56.400 -0.018 0.000 0.929 68 E CB 0.968 30.667 29.700 -0.002 0.000 0.971 68 E HN 0.094 nan 8.360 nan 0.000 0.438 69 P HA -0.221 nan 4.420 nan 0.000 0.219 69 P C 1.273 178.569 177.300 -0.008 0.000 1.144 69 P CA 1.591 64.664 63.100 -0.045 0.000 0.806 69 P CB -0.207 31.454 31.700 -0.065 0.000 0.771 70 V N -2.826 117.115 119.914 0.046 0.000 2.453 70 V HA -0.255 3.864 4.120 -0.002 0.000 0.252 70 V C 2.057 178.139 176.094 -0.021 0.000 1.068 70 V CA 1.690 64.068 62.300 0.130 0.000 1.070 70 V CB -1.803 30.168 31.823 0.248 0.000 0.664 70 V HN 0.020 nan 8.190 nan 0.000 0.461 71 L N 2.688 123.886 121.223 -0.042 0.000 2.012 71 L HA 0.110 4.448 4.340 -0.002 0.000 0.210 71 L C 2.512 179.300 176.870 -0.136 0.000 1.073 71 L CA 2.505 57.289 54.840 -0.094 0.000 0.748 71 L CB -1.519 40.511 42.059 -0.049 0.000 0.891 71 L HN 0.332 nan 8.230 nan 0.000 0.431 72 G N -0.522 108.215 108.800 -0.104 0.000 2.418 72 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 72 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 72 G C 1.596 176.436 174.900 -0.100 0.000 1.158 72 G CA 1.103 46.140 45.100 -0.105 0.000 0.771 72 G HN 0.449 nan 8.290 nan 0.000 0.545 73 L N -0.050 121.134 121.223 -0.066 0.000 2.027 73 L HA -0.038 4.301 4.340 -0.002 0.000 0.206 73 L C 2.771 179.482 176.870 -0.264 0.000 1.074 73 L CA 1.606 56.478 54.840 0.054 0.000 0.745 73 L CB -0.462 41.792 42.059 0.324 0.000 0.898 73 L HN 0.326 nan 8.230 nan 0.000 0.433 74 E N 0.454 120.162 120.200 -0.822 0.000 2.077 74 E HA -0.235 4.113 4.350 -0.002 0.000 0.193 74 E C 2.190 178.440 176.600 -0.584 0.000 0.989 74 E CA 1.200 56.874 56.400 -1.211 0.000 0.800 74 E CB 0.027 28.989 29.700 -1.230 0.000 0.746 74 E HN 0.448 nan 8.360 nan 0.000 0.452 75 A N 1.029 123.630 122.820 -0.365 0.000 1.969 75 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 75 A C 2.328 179.773 177.584 -0.232 0.000 1.169 75 A CA 1.531 53.415 52.037 -0.254 0.000 0.635 75 A CB -0.555 18.355 19.000 -0.151 0.000 0.810 75 A HN 0.405 nan 8.150 nan 0.000 0.445 76 A N 0.066 122.786 122.820 -0.167 0.000 1.873 76 A HA 0.176 4.495 4.320 -0.002 0.000 0.215 76 A C 2.523 180.051 177.584 -0.094 0.000 1.186 76 A CA 2.015 53.993 52.037 -0.097 0.000 0.616 76 A CB -1.096 17.902 19.000 -0.004 0.000 0.823 76 A HN 1.038 nan 8.150 nan 0.000 0.442 77 A N -0.076 122.700 122.820 -0.073 0.000 1.908 77 A HA 0.089 4.407 4.320 -0.002 0.000 0.218 77 A C 2.485 179.766 177.584 -0.506 0.000 1.181 77 A CA 2.330 54.297 52.037 -0.117 0.000 0.627 77 A CB -1.031 17.889 19.000 -0.133 0.000 0.818 77 A HN 1.128 nan 8.150 nan 0.000 0.445 78 A N -1.155 121.147 122.820 -0.864 0.000 2.015 78 A HA 0.043 4.361 4.320 -0.002 0.000 0.219 78 A C 2.332 179.526 177.584 -0.649 0.000 1.163 78 A CA 1.972 53.165 52.037 -1.407 0.000 0.646 78 A CB -0.421 18.038 19.000 -0.902 0.000 0.806 78 A HN 0.464 nan 8.150 nan 0.000 0.448 79 S N -1.312 114.162 115.700 -0.376 0.000 2.460 79 S HA 0.114 4.583 4.470 -0.002 0.000 0.226 79 S C 1.585 176.077 174.600 -0.181 0.000 1.057 79 S CA 0.673 58.744 58.200 -0.215 0.000 0.948 79 S CB -0.114 62.991 63.200 -0.159 0.000 0.822 79 S HN 0.365 nan 8.310 nan 0.000 0.512 80 L N 1.116 122.229 121.223 -0.183 0.000 2.375 80 L HA 0.415 4.754 4.340 -0.002 0.000 0.215 80 L C -0.098 176.688 176.870 -0.141 0.000 1.108 80 L CA 0.886 55.616 54.840 -0.183 0.000 0.830 80 L CB -0.005 41.957 42.059 -0.162 0.000 0.959 80 L HN 0.178 nan 8.230 nan 0.000 0.457 81 I N -0.235 120.287 120.570 -0.079 0.000 2.307 81 I HA 0.175 4.344 4.170 -0.002 0.000 0.289 81 I C 0.137 176.277 176.117 0.037 0.000 1.021 81 I CA -0.117 61.192 61.300 0.015 0.000 1.224 81 I CB 0.996 39.061 38.000 0.108 0.000 1.376 81 I HN -0.047 nan 8.210 nan 0.000 0.470 82 S N 7.462 123.186 115.700 0.041 0.000 2.687 82 S HA 0.336 4.804 4.470 -0.002 0.000 0.283 82 S C -1.709 172.950 174.600 0.098 0.000 1.170 82 S CA -1.123 57.114 58.200 0.062 0.000 1.008 82 S CB 1.377 64.600 63.200 0.038 0.000 1.026 82 S HN 0.402 nan 8.310 nan 0.000 0.541 83 P HA -0.015 nan 4.420 nan 0.000 0.225 83 P C 0.186 177.570 177.300 0.139 0.000 1.148 83 P CA 0.932 64.082 63.100 0.084 0.000 0.779 83 P CB 0.098 31.834 31.700 0.059 0.000 0.780 84 D N -1.542 118.945 120.400 0.145 0.000 2.349 84 D HA 0.022 4.660 4.640 -0.002 0.000 0.214 84 D C 0.296 176.696 176.300 0.167 0.000 1.063 84 D CA 0.394 54.499 54.000 0.175 0.000 0.847 84 D CB -0.182 40.682 40.800 0.107 0.000 0.933 84 D HN 0.167 nan 8.370 nan 0.000 0.513 85 D N 0.478 120.975 120.400 0.161 0.000 2.382 85 D HA 0.075 4.714 4.640 -0.002 0.000 0.240 85 D C 0.058 176.470 176.300 0.186 0.000 1.146 85 D CA 0.183 54.268 54.000 0.141 0.000 0.897 85 D CB 2.136 43.003 40.800 0.112 0.000 1.197 85 D HN -0.204 nan 8.370 nan 0.000 0.432 86 V N 2.636 122.622 119.914 0.120 0.000 2.357 86 V HA 0.199 4.318 4.120 -0.002 0.000 0.284 86 V C 0.240 176.393 176.094 0.099 0.000 1.018 86 V CA -0.737 61.628 62.300 0.108 0.000 0.841 86 V CB 1.709 33.545 31.823 0.022 0.000 0.991 86 V HN 0.212 nan 8.190 nan 0.000 0.437 87 V N 6.237 126.215 119.914 0.106 0.000 2.427 87 V HA 0.469 4.587 4.120 -0.002 0.000 0.286 87 V C -0.291 175.840 176.094 0.062 0.000 1.034 87 V CA -0.627 61.734 62.300 0.102 0.000 0.893 87 V CB 1.743 33.647 31.823 0.135 0.000 0.982 87 V HN 0.674 nan 8.190 nan 0.000 0.452 88 L N 5.465 126.720 121.223 0.053 0.000 2.298 88 L HA 0.500 4.839 4.340 -0.002 0.000 0.284 88 L C -0.141 176.756 176.870 0.046 0.000 1.013 88 L CA 0.273 55.127 54.840 0.023 0.000 0.824 88 L CB 0.979 43.039 42.059 0.001 0.000 1.221 88 L HN 0.734 nan 8.230 nan 0.000 0.418 89 N N 5.424 124.154 118.700 0.051 0.000 2.456 89 N HA 0.418 5.156 4.740 -0.002 0.000 0.288 89 N C -1.404 174.133 175.510 0.045 0.000 1.059 89 N CA -0.594 52.502 53.050 0.076 0.000 0.946 89 N CB 1.062 39.615 38.487 0.110 0.000 1.150 89 N HN 0.641 nan 8.380 nan 0.000 0.479 90 L N 2.370 123.615 121.223 0.037 0.000 2.296 90 L HA 0.599 4.937 4.340 -0.002 0.000 0.286 90 L C -0.177 176.720 176.870 0.045 0.000 1.023 90 L CA -0.780 54.079 54.840 0.033 0.000 0.812 90 L CB 1.625 43.694 42.059 0.017 0.000 1.223 90 L HN 0.519 nan 8.230 nan 0.000 0.421 91 A N 1.641 124.497 122.820 0.060 0.000 2.340 91 A HA 0.557 4.876 4.320 -0.002 0.000 0.297 91 A C 0.240 177.880 177.584 0.093 0.000 1.195 91 A CA -0.415 51.665 52.037 0.072 0.000 0.769 91 A CB 1.177 20.244 19.000 0.112 0.000 1.163 91 A HN 0.726 nan 8.150 nan 0.000 0.472 92 S N 1.150 116.862 115.700 0.020 0.000 2.730 92 S HA 0.604 5.073 4.470 -0.002 0.000 0.244 92 S C 0.596 175.072 174.600 -0.207 0.000 1.022 92 S CA 0.308 58.528 58.200 0.034 0.000 1.014 92 S CB -0.043 63.187 63.200 0.049 0.000 0.963 92 S HN 2.070 nan 8.310 nan 0.000 0.540 93 G N 0.216 108.640 108.800 -0.627 0.000 2.340 93 G HA2 0.369 4.328 3.960 -0.002 0.000 0.299 93 G HA3 0.369 4.328 3.960 -0.002 0.000 0.299 93 G C 0.081 174.432 174.900 -0.915 0.000 1.291 93 G CA -0.043 44.333 45.100 -1.207 0.000 0.841 93 G HN 0.161 nan 8.290 nan 0.000 0.500 94 V N -0.308 119.226 119.914 -0.633 0.000 2.287 94 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 94 V C 2.285 178.180 176.094 -0.332 0.000 1.053 94 V CA 2.217 64.295 62.300 -0.369 0.000 1.027 94 V CB -0.885 30.713 31.823 -0.375 0.000 0.646 94 V HN 0.595 nan 8.190 nan 0.000 0.447 95 Y N 1.222 121.442 120.300 -0.135 0.000 2.263 95 Y HA 0.055 4.603 4.550 -0.002 0.000 0.292 95 Y C 2.546 178.449 175.900 0.006 0.000 1.130 95 Y CA 1.241 59.307 58.100 -0.057 0.000 1.179 95 Y CB -1.073 37.355 38.460 -0.054 0.000 0.998 95 Y HN 0.241 nan 8.280 nan 0.000 0.532 96 G N -0.190 108.669 108.800 0.098 0.000 2.421 96 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.216 96 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.216 96 G C 1.683 176.655 174.900 0.120 0.000 1.171 96 G CA 1.225 46.380 45.100 0.091 0.000 0.775 96 G HN 0.215 nan 8.290 nan 0.000 0.543 97 K N 0.859 121.304 120.400 0.076 0.000 2.026 97 K HA 0.018 4.337 4.320 -0.002 0.000 0.208 97 K C 2.537 179.250 176.600 0.188 0.000 1.048 97 K CA 1.701 58.069 56.287 0.136 0.000 0.929 97 K CB -1.058 31.574 32.500 0.219 0.000 0.713 97 K HN 0.172 nan 8.250 nan 0.000 0.439 98 G N -0.426 108.463 108.800 0.147 0.000 2.450 98 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.220 98 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.220 98 G C 1.491 176.435 174.900 0.073 0.000 1.130 98 G CA 0.830 45.991 45.100 0.101 0.000 0.760 98 G HN 0.401 nan 8.290 nan 0.000 0.557 99 F N 2.268 122.239 119.950 0.034 0.000 2.234 99 F HA 0.104 4.629 4.527 -0.002 0.000 0.299 99 F C 2.543 178.413 175.800 0.116 0.000 1.087 99 F CA 1.163 59.236 58.000 0.121 0.000 1.340 99 F CB -0.264 38.850 39.000 0.190 0.000 1.031 99 F HN 0.118 nan 8.300 nan 0.000 0.500 100 G N -0.886 108.001 108.800 0.146 0.000 2.485 100 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.221 100 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.221 100 G C 1.295 176.059 174.900 -0.227 0.000 1.115 100 G CA 1.161 46.230 45.100 -0.052 0.000 0.751 100 G HN 0.474 nan 8.290 nan 0.000 0.567 101 Y N -1.087 119.131 120.300 -0.135 0.000 2.314 101 Y HA -0.002 4.546 4.550 -0.002 0.000 0.293 101 Y C 2.603 178.433 175.900 -0.118 0.000 1.129 101 Y CA 0.603 58.598 58.100 -0.175 0.000 1.201 101 Y CB -0.111 38.183 38.460 -0.277 0.000 0.999 101 Y HN 0.171 nan 8.280 nan 0.000 0.541 102 W N -0.310 120.923 121.300 -0.112 0.000 2.409 102 W HA -0.008 4.651 4.660 -0.002 0.000 0.299 102 W C 2.590 179.036 176.519 -0.120 0.000 1.203 102 W CA 1.145 58.379 57.345 -0.184 0.000 1.298 102 W CB -1.232 27.984 29.460 -0.406 0.000 1.127 102 W HN 0.024 nan 8.180 nan 0.000 0.528 103 A N 0.638 123.472 122.820 0.023 0.000 1.883 103 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 103 A C 1.991 179.621 177.584 0.076 0.000 1.186 103 A CA 2.570 54.671 52.037 0.106 0.000 0.624 103 A CB -0.843 18.243 19.000 0.144 0.000 0.822 103 A HN 0.109 nan 8.150 nan 0.000 0.444 104 K N 0.068 120.468 120.400 0.000 0.000 2.211 104 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 104 K C 2.053 178.607 176.600 -0.077 0.000 1.047 104 K CA 1.657 57.917 56.287 -0.046 0.000 0.935 104 K CB -0.317 32.132 32.500 -0.084 0.000 0.728 104 K HN 0.503 nan 8.250 nan 0.000 0.452 105 R N -1.279 119.158 120.500 -0.104 0.000 2.092 105 R HA -0.114 4.224 4.340 -0.002 0.000 0.231 105 R C 1.110 177.084 176.300 -0.543 0.000 1.119 105 R CA 1.508 57.403 56.100 -0.341 0.000 0.970 105 R CB -0.078 29.959 30.300 -0.438 0.000 0.864 105 R HN 0.276 nan 8.270 nan 0.000 0.440 106 Y N -1.539 118.764 120.300 0.006 0.000 2.481 106 Y HA 0.318 4.867 4.550 -0.002 0.000 0.258 106 Y C 0.330 176.225 175.900 -0.008 0.000 1.103 106 Y CA -0.062 58.036 58.100 -0.003 0.000 1.287 106 Y CB 0.935 39.391 38.460 -0.007 0.000 1.108 106 Y HN -0.092 nan 8.280 nan 0.000 0.529 107 S N 0.383 116.124 115.700 0.069 0.000 2.548 107 S HA 0.322 4.790 4.470 -0.002 0.000 0.276 107 S C -2.381 172.158 174.600 -0.101 0.000 1.129 107 S CA -1.546 56.657 58.200 0.005 0.000 0.931 107 S CB 1.635 64.887 63.200 0.087 0.000 1.068 107 S HN -0.134 nan 8.310 nan 0.000 0.480 108 P HA 0.043 nan 4.420 nan 0.000 0.233 108 P C -0.471 176.640 177.300 -0.316 0.000 1.167 108 P CA 0.604 63.511 63.100 -0.322 0.000 0.770 108 P CB -0.338 31.120 31.700 -0.403 0.000 0.837 109 H N 0.383 119.458 119.070 0.007 0.000 2.741 109 H HA 0.443 4.998 4.556 -0.002 0.000 0.282 109 H C -0.361 174.963 175.328 -0.007 0.000 1.122 109 H CA -0.709 55.339 56.048 -0.000 0.000 1.293 109 H CB 0.342 30.111 29.762 0.012 0.000 1.415 109 H HN -0.044 nan 8.280 nan 0.000 0.472 110 L N 4.739 125.998 121.223 0.060 0.000 2.376 110 L HA 0.429 4.768 4.340 -0.002 0.000 0.275 110 L C -1.654 175.199 176.870 -0.028 0.000 0.987 110 L CA -0.464 54.384 54.840 0.013 0.000 0.828 110 L CB 1.014 43.059 42.059 -0.023 0.000 1.249 110 L HN 0.522 nan 8.230 nan 0.000 0.409 111 L N 3.912 125.106 121.223 -0.048 0.000 2.331 111 L HA 0.684 5.023 4.340 -0.002 0.000 0.275 111 L C -0.424 176.413 176.870 -0.054 0.000 1.022 111 L CA -0.551 54.229 54.840 -0.100 0.000 0.812 111 L CB 2.015 43.950 42.059 -0.206 0.000 1.257 111 L HN 0.618 nan 8.230 nan 0.000 0.435 112 E N 1.706 121.878 120.200 -0.048 0.000 2.314 112 E HA 0.554 4.903 4.350 -0.002 0.000 0.272 112 E C -1.583 175.014 176.600 -0.004 0.000 0.884 112 E CA -0.610 55.780 56.400 -0.017 0.000 0.753 112 E CB 2.332 32.020 29.700 -0.020 0.000 1.213 112 E HN 0.429 nan 8.360 nan 0.000 0.432 113 I N 3.059 123.637 120.570 0.013 0.000 2.362 113 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 113 I C -0.300 175.844 176.117 0.045 0.000 0.994 113 I CA -0.355 60.961 61.300 0.026 0.000 1.158 113 I CB 1.595 39.610 38.000 0.026 0.000 1.315 113 I HN 0.420 nan 8.210 nan 0.000 0.451 114 E N 6.187 126.419 120.200 0.054 0.000 2.210 114 E HA 0.616 4.965 4.350 -0.002 0.000 0.266 114 E C -1.276 175.377 176.600 0.088 0.000 0.883 114 E CA -0.674 55.780 56.400 0.091 0.000 0.761 114 E CB 2.570 32.324 29.700 0.090 0.000 1.156 114 E HN 0.454 nan 8.360 nan 0.000 0.412 115 V N 0.895 120.884 119.914 0.126 0.000 3.046 115 V HA 0.687 4.806 4.120 -0.002 0.000 0.316 115 V C -2.644 173.553 176.094 0.171 0.000 1.104 115 V CA -2.525 59.840 62.300 0.108 0.000 1.006 115 V CB 1.182 33.055 31.823 0.083 0.000 1.058 115 V HN 0.559 nan 8.190 nan 0.000 0.440 116 P HA 0.086 nan 4.420 nan 0.000 0.269 116 P C -0.646 176.840 177.300 0.309 0.000 1.211 116 P CA 0.338 63.503 63.100 0.109 0.000 0.781 116 P CB 0.015 31.723 31.700 0.012 0.000 0.877 117 Y N 1.334 121.689 120.300 0.093 0.000 2.547 117 Y HA 0.062 4.611 4.550 -0.002 0.000 0.325 117 Y C 1.323 177.420 175.900 0.328 0.000 1.165 117 Y CA 0.013 58.234 58.100 0.200 0.000 1.300 117 Y CB -1.201 37.406 38.460 0.246 0.000 1.126 117 Y HN 0.392 nan 8.280 nan 0.000 0.513 118 N N -1.379 117.434 118.700 0.189 0.000 2.143 118 N HA 0.042 4.781 4.740 -0.002 0.000 0.229 118 N C -0.141 175.351 175.510 -0.030 0.000 1.294 118 N CA 0.037 53.046 53.050 -0.067 0.000 0.883 118 N CB 0.431 38.385 38.487 -0.889 0.000 1.148 118 N HN 0.228 nan 8.380 nan 0.000 0.511 119 E N 0.174 120.399 120.200 0.042 0.000 2.281 119 E HA 0.775 5.124 4.350 -0.002 0.000 0.257 119 E C -0.868 175.769 176.600 0.060 0.000 0.971 119 E CA -1.177 55.240 56.400 0.029 0.000 0.839 119 E CB 1.867 31.578 29.700 0.018 0.000 1.238 119 E HN 0.258 nan 8.360 nan 0.000 0.412 120 A N 0.867 123.715 122.820 0.046 0.000 2.322 120 A HA 0.507 4.825 4.320 -0.002 0.000 0.327 120 A C -0.572 177.040 177.584 0.046 0.000 1.134 120 A CA -0.697 51.370 52.037 0.051 0.000 0.831 120 A CB 0.641 19.668 19.000 0.046 0.000 1.288 120 A HN 0.431 nan 8.150 nan 0.000 0.472 121 I N 1.927 122.525 120.570 0.047 0.000 2.556 121 I HA 0.041 4.210 4.170 -0.002 0.000 0.284 121 I C 0.057 176.193 176.117 0.032 0.000 1.114 121 I CA 0.233 61.557 61.300 0.040 0.000 1.418 121 I CB 0.420 38.443 38.000 0.037 0.000 1.394 121 I HN 0.605 nan 8.210 nan 0.000 0.552 122 D N 9.596 130.013 120.400 0.028 0.000 2.325 122 D HA 0.179 4.818 4.640 -0.002 0.000 0.251 122 D C -1.671 174.642 176.300 0.021 0.000 1.196 122 D CA -2.041 51.973 54.000 0.022 0.000 0.866 122 D CB 1.685 42.496 40.800 0.019 0.000 1.101 122 D HN 0.187 nan 8.370 nan 0.000 0.476 123 P HA -0.173 nan 4.420 nan 0.000 0.217 123 P C 1.133 178.446 177.300 0.021 0.000 1.148 123 P CA 1.011 64.124 63.100 0.020 0.000 0.828 123 P CB 0.360 32.072 31.700 0.020 0.000 0.783 124 Q N 0.113 119.925 119.800 0.020 0.000 2.119 124 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 124 Q C 2.077 178.089 176.000 0.020 0.000 0.972 124 Q CA 1.873 57.689 55.803 0.021 0.000 0.847 124 Q CB -1.309 27.440 28.738 0.018 0.000 0.903 124 Q HN 0.130 nan 8.270 nan 0.000 0.433 125 A N -0.711 122.120 122.820 0.019 0.000 1.933 125 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 125 A C 2.212 179.805 177.584 0.015 0.000 1.175 125 A CA 1.607 53.655 52.037 0.018 0.000 0.628 125 A CB -0.695 18.317 19.000 0.021 0.000 0.814 125 A HN 0.266 nan 8.150 nan 0.000 0.444 126 V N -0.235 119.687 119.914 0.012 0.000 2.307 126 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 126 V C 3.046 179.132 176.094 -0.014 0.000 1.045 126 V CA 1.824 64.125 62.300 0.001 0.000 1.024 126 V CB -1.302 30.525 31.823 0.006 0.000 0.651 126 V HN 0.606 nan 8.190 nan 0.000 0.449 127 A N 0.184 123.010 122.820 0.010 0.000 1.883 127 A HA -0.274 4.044 4.320 -0.002 0.000 0.217 127 A C 1.975 179.563 177.584 0.007 0.000 1.186 127 A CA 2.199 54.253 52.037 0.028 0.000 0.624 127 A CB -0.727 18.307 19.000 0.058 0.000 0.822 127 A HN 0.533 nan 8.150 nan 0.000 0.444 128 D N -1.007 119.400 120.400 0.011 0.000 2.104 128 D HA -0.169 4.470 4.640 -0.002 0.000 0.194 128 D C 1.831 178.131 176.300 0.001 0.000 0.994 128 D CA 1.824 55.830 54.000 0.010 0.000 0.830 128 D CB -0.386 40.424 40.800 0.015 0.000 0.959 128 D HN 0.421 nan 8.370 nan 0.000 0.452 129 M N 0.058 119.662 119.600 0.008 0.000 2.086 129 M HA -0.053 4.425 4.480 -0.002 0.000 0.261 129 M C 1.845 178.149 176.300 0.006 0.000 1.067 129 M CA 1.273 56.604 55.300 0.051 0.000 1.116 129 M CB -0.348 32.279 32.600 0.044 0.000 1.348 129 M HN -0.032 nan 8.290 nan 0.000 0.407 130 L N -0.245 120.893 121.223 -0.142 0.000 2.083 130 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 130 L C 2.619 179.292 176.870 -0.328 0.000 1.083 130 L CA 1.530 56.136 54.840 -0.391 0.000 0.752 130 L CB -0.969 40.536 42.059 -0.923 0.000 0.899 130 L HN 0.376 nan 8.230 nan 0.000 0.433 131 K N 0.682 120.997 120.400 -0.142 0.000 2.057 131 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 131 K C 2.073 178.650 176.600 -0.037 0.000 1.049 131 K CA 1.519 57.819 56.287 0.021 0.000 0.931 131 K CB -0.067 32.463 32.500 0.050 0.000 0.714 131 K HN 0.276 nan 8.250 nan 0.000 0.440 132 A N 0.503 123.272 122.820 -0.085 0.000 2.015 132 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 132 A C 0.157 177.467 177.584 -0.458 0.000 1.163 132 A CA 1.106 53.002 52.037 -0.236 0.000 0.646 132 A CB -0.330 18.539 19.000 -0.220 0.000 0.806 132 A HN 0.491 nan 8.150 nan 0.000 0.448 133 H N -1.348 117.701 119.070 -0.035 0.000 2.423 133 H HA 0.263 4.818 4.556 -0.002 0.000 0.237 133 H C -2.103 173.207 175.328 -0.030 0.000 1.391 133 H CA -1.502 54.529 56.048 -0.028 0.000 1.453 133 H CB 1.064 30.810 29.762 -0.028 0.000 1.484 133 H HN 0.211 nan 8.280 nan 0.000 0.505 134 P HA -0.180 nan 4.420 nan 0.000 0.226 134 P C 1.293 178.640 177.300 0.077 0.000 1.153 134 P CA 0.920 64.066 63.100 0.077 0.000 0.777 134 P CB 0.558 32.298 31.700 0.066 0.000 0.794 135 E N 0.600 120.844 120.200 0.073 0.000 2.418 135 E HA -0.081 4.268 4.350 -0.002 0.000 0.197 135 E C 0.777 177.409 176.600 0.054 0.000 1.026 135 E CA 0.012 56.443 56.400 0.052 0.000 0.862 135 E CB -0.873 28.845 29.700 0.030 0.000 0.799 135 E HN 0.284 nan 8.360 nan 0.000 0.518 136 I N 3.030 123.639 120.570 0.065 0.000 2.821 136 I HA -0.123 4.045 4.170 -0.002 0.000 0.294 136 I C 1.411 177.576 176.117 0.081 0.000 1.210 136 I CA 1.066 62.401 61.300 0.058 0.000 1.430 136 I CB 0.667 38.688 38.000 0.034 0.000 1.356 136 I HN 0.165 nan 8.210 nan 0.000 0.563 137 T N 2.153 116.770 114.554 0.105 0.000 2.955 137 T HA 0.271 4.620 4.350 -0.002 0.000 0.251 137 T C 0.256 175.092 174.700 0.227 0.000 1.002 137 T CA -0.126 62.071 62.100 0.161 0.000 0.970 137 T CB 0.394 69.364 68.868 0.171 0.000 1.091 137 T HN 0.262 nan 8.240 nan 0.000 0.495 138 V N 1.734 121.751 119.914 0.171 0.000 2.760 138 V HA 0.677 4.795 4.120 -0.002 0.000 0.309 138 V C -1.116 175.051 176.094 0.122 0.000 1.077 138 V CA -0.906 61.502 62.300 0.179 0.000 0.910 138 V CB 2.343 34.257 31.823 0.151 0.000 1.008 138 V HN 0.225 nan 8.190 nan 0.000 0.424 139 V N 3.305 123.280 119.914 0.100 0.000 2.588 139 V HA 0.707 4.826 4.120 -0.002 0.000 0.304 139 V C -0.096 176.005 176.094 0.013 0.000 1.042 139 V CA -0.477 61.855 62.300 0.054 0.000 0.877 139 V CB 2.228 34.070 31.823 0.032 0.000 0.996 139 V HN 0.996 nan 8.190 nan 0.000 0.425 140 S N 3.466 119.158 115.700 -0.014 0.000 2.503 140 S HA 0.902 5.371 4.470 -0.002 0.000 0.301 140 S C -0.873 173.636 174.600 -0.151 0.000 1.087 140 S CA -0.815 57.285 58.200 -0.167 0.000 1.042 140 S CB 2.110 65.129 63.200 -0.302 0.000 1.043 140 S HN 0.823 nan 8.310 nan 0.000 0.489 141 V N 1.216 121.005 119.914 -0.209 0.000 3.012 141 V HA 0.624 4.743 4.120 -0.002 0.000 0.307 141 V C -1.214 174.802 176.094 -0.130 0.000 1.166 141 V CA -0.730 61.501 62.300 -0.116 0.000 0.974 141 V CB 1.834 33.619 31.823 -0.062 0.000 1.040 141 V HN 1.306 nan 8.190 nan 0.000 0.428 142 C N 4.942 124.211 119.300 -0.052 0.000 2.303 142 C HA 0.499 4.958 4.460 -0.002 0.000 0.326 142 C C 1.439 176.463 174.990 0.058 0.000 1.285 142 C CA 0.008 59.013 59.018 -0.021 0.000 1.675 142 C CB 0.009 27.756 27.740 0.012 0.000 2.289 142 C HN 1.129 nan 8.230 nan 0.000 0.512 143 H N 2.242 121.272 119.070 -0.067 0.000 2.276 143 H HA -0.071 4.484 4.556 -0.002 0.000 0.301 143 H C 0.100 175.460 175.328 0.054 0.000 1.073 143 H CA 1.476 57.510 56.048 -0.023 0.000 1.311 143 H CB 0.042 29.773 29.762 -0.052 0.000 1.379 143 H HN 0.738 nan 8.280 nan 0.000 0.494 144 H N 0.863 119.860 119.070 -0.121 0.000 2.718 144 H HA 0.144 4.699 4.556 -0.002 0.000 0.295 144 H C -1.266 174.018 175.328 -0.073 0.000 1.051 144 H CA -1.025 54.925 56.048 -0.164 0.000 1.260 144 H CB 0.194 29.809 29.762 -0.245 0.000 1.403 144 H HN 0.222 nan 8.280 nan 0.000 0.488 145 D N 4.156 124.563 120.400 0.011 0.000 2.455 145 D HA 0.013 4.651 4.640 -0.002 0.000 0.234 145 D C 0.621 176.831 176.300 -0.150 0.000 1.224 145 D CA 0.169 54.141 54.000 -0.046 0.000 0.999 145 D CB 0.581 41.373 40.800 -0.014 0.000 1.072 145 D HN 0.709 nan 8.370 nan 0.000 0.514 146 T N 2.584 116.917 114.554 -0.368 0.000 2.699 146 T HA -0.124 4.225 4.350 -0.002 0.000 0.268 146 T C -0.968 173.633 174.700 -0.164 0.000 1.036 146 T CA 0.802 62.581 62.100 -0.534 0.000 1.147 146 T CB -0.852 67.742 68.868 -0.458 0.000 0.862 146 T HN 0.414 nan 8.240 nan 0.000 0.446 147 P HA 0.080 nan 4.420 nan 0.000 0.231 147 P C 1.049 178.261 177.300 -0.145 0.000 1.158 147 P CA 0.875 63.918 63.100 -0.095 0.000 0.763 147 P CB -0.041 31.597 31.700 -0.103 0.000 0.805 148 S N -2.299 113.367 115.700 -0.057 0.000 2.520 148 S HA 0.308 4.776 4.470 -0.002 0.000 0.219 148 S C 1.477 176.177 174.600 0.166 0.000 1.028 148 S CA 0.364 58.594 58.200 0.049 0.000 0.921 148 S CB -0.196 63.131 63.200 0.212 0.000 0.844 148 S HN 0.271 nan 8.310 nan 0.000 0.495 149 G N 3.176 112.082 108.800 0.176 0.000 2.249 149 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.273 149 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.273 149 G C 0.150 175.201 174.900 0.251 0.000 1.036 149 G CA 0.710 45.998 45.100 0.314 0.000 0.824 149 G HN 0.728 nan 8.290 nan 0.000 0.504 150 T N -2.236 112.478 114.554 0.267 0.000 2.924 150 T HA 0.796 5.144 4.350 -0.002 0.000 0.291 150 T C -0.294 174.486 174.700 0.134 0.000 1.045 150 T CA -1.215 60.981 62.100 0.161 0.000 1.015 150 T CB 2.712 71.675 68.868 0.158 0.000 1.103 150 T HN 0.335 nan 8.240 nan 0.000 0.496 151 I N 2.527 123.119 120.570 0.036 0.000 2.433 151 I HA 0.415 4.583 4.170 -0.002 0.000 0.292 151 I C -0.340 175.816 176.117 0.065 0.000 1.001 151 I CA -0.949 60.349 61.300 -0.003 0.000 1.119 151 I CB 1.774 39.714 38.000 -0.101 0.000 1.289 151 I HN 0.693 nan 8.210 nan 0.000 0.438 152 N N 7.281 126.057 118.700 0.127 0.000 2.509 152 N HA 0.336 5.075 4.740 -0.002 0.000 0.287 152 N C -2.293 173.304 175.510 0.144 0.000 1.121 152 N CA -1.323 51.799 53.050 0.121 0.000 0.977 152 N CB 1.254 39.801 38.487 0.101 0.000 1.167 152 N HN 0.300 nan 8.380 nan 0.000 0.476 153 P HA 0.120 nan 4.420 nan 0.000 0.244 153 P C 1.017 178.324 177.300 0.011 0.000 1.769 153 P CA -0.124 63.005 63.100 0.047 0.000 1.102 153 P CB -0.538 31.181 31.700 0.031 0.000 1.937 154 I N -1.636 118.916 120.570 -0.030 0.000 2.493 154 I HA -0.131 4.038 4.170 -0.002 0.000 0.254 154 I C 1.042 177.117 176.117 -0.070 0.000 1.160 154 I CA 1.218 62.466 61.300 -0.086 0.000 1.445 154 I CB -0.615 37.251 38.000 -0.223 0.000 1.086 154 I HN -0.077 nan 8.210 nan 0.000 0.433 155 D N 2.140 122.500 120.400 -0.066 0.000 2.097 155 D HA -0.058 4.581 4.640 -0.002 0.000 0.197 155 D C 2.438 178.728 176.300 -0.017 0.000 0.984 155 D CA 1.866 55.842 54.000 -0.040 0.000 0.826 155 D CB -0.143 40.637 40.800 -0.034 0.000 0.973 155 D HN 0.486 nan 8.370 nan 0.000 0.460 156 A N 0.510 123.325 122.820 -0.009 0.000 1.898 156 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 156 A C 2.344 179.932 177.584 0.008 0.000 1.181 156 A CA 0.787 52.826 52.037 0.003 0.000 0.620 156 A CB -0.700 18.305 19.000 0.008 0.000 0.819 156 A HN 0.175 nan 8.150 nan 0.000 0.442 157 I N -0.232 120.340 120.570 0.004 0.000 2.179 157 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 157 I C 2.707 178.829 176.117 0.008 0.000 1.088 157 I CA 1.260 62.565 61.300 0.008 0.000 1.357 157 I CB -0.584 37.417 38.000 0.002 0.000 1.051 157 I HN 0.395 nan 8.210 nan 0.000 0.409 158 G N 0.265 109.064 108.800 -0.003 0.000 2.422 158 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 158 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 158 G C 1.837 176.740 174.900 0.005 0.000 1.146 158 G CA 0.804 45.904 45.100 -0.001 0.000 0.769 158 G HN 0.501 nan 8.290 nan 0.000 0.547 159 A N 0.424 123.247 122.820 0.005 0.000 1.933 159 A HA 0.136 4.455 4.320 -0.002 0.000 0.218 159 A C 2.416 180.014 177.584 0.023 0.000 1.175 159 A CA 1.136 53.176 52.037 0.007 0.000 0.628 159 A CB -0.331 18.671 19.000 0.003 0.000 0.814 159 A HN 0.360 nan 8.150 nan 0.000 0.444 160 L N -0.689 120.559 121.223 0.042 0.000 2.056 160 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 160 L C 2.527 179.478 176.870 0.135 0.000 1.078 160 L CA 0.913 55.810 54.840 0.094 0.000 0.749 160 L CB -0.474 41.638 42.059 0.089 0.000 0.901 160 L HN 0.239 nan 8.230 nan 0.000 0.433 161 V N -1.030 118.928 119.914 0.075 0.000 2.332 161 V HA -0.322 3.796 4.120 -0.002 0.000 0.248 161 V C 2.694 178.821 176.094 0.055 0.000 1.055 161 V CA 2.099 64.439 62.300 0.067 0.000 1.038 161 V CB -0.438 31.404 31.823 0.032 0.000 0.651 161 V HN 0.473 nan 8.190 nan 0.000 0.450 162 S N -0.140 115.570 115.700 0.018 0.000 2.368 162 S HA -0.177 4.292 4.470 -0.002 0.000 0.225 162 S C 2.157 176.745 174.600 -0.020 0.000 1.030 162 S CA 1.533 59.721 58.200 -0.020 0.000 0.999 162 S CB -0.382 62.803 63.200 -0.026 0.000 0.844 162 S HN 0.617 nan 8.310 nan 0.000 0.459 163 A N 0.648 123.464 122.820 -0.007 0.000 1.986 163 A HA -0.145 4.174 4.320 -0.002 0.000 0.220 163 A C 1.830 179.317 177.584 -0.161 0.000 1.171 163 A CA 1.558 53.550 52.037 -0.074 0.000 0.640 163 A CB -0.830 18.126 19.000 -0.073 0.000 0.811 163 A HN 0.769 nan 8.150 nan 0.000 0.451 164 H N -1.552 117.506 119.070 -0.020 0.000 2.529 164 H HA 0.256 4.811 4.556 -0.002 0.000 0.277 164 H C 1.571 176.883 175.328 -0.026 0.000 1.004 164 H CA 0.534 56.574 56.048 -0.014 0.000 1.167 164 H CB 0.028 29.791 29.762 0.002 0.000 1.445 164 H HN 0.631 nan 8.280 nan 0.000 0.554 165 G N 1.028 109.838 108.800 0.016 0.000 2.153 165 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.252 165 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.252 165 G C 0.422 175.265 174.900 -0.095 0.000 0.994 165 G CA 0.405 45.475 45.100 -0.049 0.000 0.698 165 G HN 0.654 nan 8.290 nan 0.000 0.521 166 A N -0.937 121.854 122.820 -0.048 0.000 2.269 166 A HA 0.831 5.150 4.320 -0.002 0.000 0.319 166 A C -0.218 177.295 177.584 -0.118 0.000 1.110 166 A CA -0.708 51.312 52.037 -0.029 0.000 0.847 166 A CB 0.809 19.847 19.000 0.064 0.000 1.161 166 A HN 0.542 nan 8.150 nan 0.000 0.497 167 Y N -0.391 119.929 120.300 0.034 0.000 2.299 167 Y HA 0.479 5.028 4.550 -0.002 0.000 0.326 167 Y C 0.053 175.960 175.900 0.011 0.000 1.164 167 Y CA -0.031 58.081 58.100 0.020 0.000 1.234 167 Y CB 1.350 39.821 38.460 0.019 0.000 1.219 167 Y HN 0.537 nan 8.280 nan 0.000 0.497 168 L N 4.579 125.888 121.223 0.143 0.000 2.333 168 L HA 0.589 4.928 4.340 -0.002 0.000 0.280 168 L C -1.190 175.703 176.870 0.037 0.000 1.004 168 L CA -0.452 54.426 54.840 0.064 0.000 0.820 168 L CB 0.808 42.885 42.059 0.030 0.000 1.247 168 L HN 0.492 nan 8.230 nan 0.000 0.416 169 I N 5.531 126.086 120.570 -0.026 0.000 2.354 169 I HA 0.485 4.654 4.170 -0.002 0.000 0.292 169 I C -0.805 175.202 176.117 -0.183 0.000 0.989 169 I CA -0.798 60.439 61.300 -0.104 0.000 1.188 169 I CB 1.778 39.679 38.000 -0.164 0.000 1.342 169 I HN 0.240 nan 8.210 nan 0.000 0.457 170 V N 4.531 124.345 119.914 -0.167 0.000 2.540 170 V HA 0.254 4.373 4.120 -0.002 0.000 0.302 170 V C -0.436 175.472 176.094 -0.311 0.000 1.035 170 V CA -0.647 61.519 62.300 -0.224 0.000 0.873 170 V CB 2.013 33.730 31.823 -0.176 0.000 0.992 170 V HN 0.647 nan 8.190 nan 0.000 0.428 171 D N 4.231 124.466 120.400 -0.274 0.000 2.411 171 D HA 0.447 5.085 4.640 -0.002 0.000 0.225 171 D C 0.382 176.529 176.300 -0.256 0.000 1.156 171 D CA -0.243 53.614 54.000 -0.239 0.000 0.874 171 D CB 1.641 42.355 40.800 -0.143 0.000 1.034 171 D HN 0.655 nan 8.370 nan 0.000 0.502 172 A N 3.794 126.371 122.820 -0.405 0.000 2.713 172 A HA 0.233 4.552 4.320 -0.002 0.000 0.296 172 A C 1.718 179.210 177.584 -0.152 0.000 1.255 172 A CA -0.325 51.535 52.037 -0.296 0.000 0.955 172 A CB 0.037 18.655 19.000 -0.637 0.000 1.149 172 A HN 0.444 nan 8.150 nan 0.000 0.538 173 V N 0.807 120.621 119.914 -0.166 0.000 2.332 173 V HA -0.218 3.900 4.120 -0.002 0.000 0.248 173 V C 2.519 178.571 176.094 -0.069 0.000 1.055 173 V CA 2.618 64.843 62.300 -0.124 0.000 1.038 173 V CB -0.476 31.244 31.823 -0.172 0.000 0.651 173 V HN 0.834 nan 8.190 nan 0.000 0.450 174 S N -1.036 114.615 115.700 -0.083 0.000 2.572 174 S HA 0.101 4.570 4.470 -0.002 0.000 0.228 174 S C 1.427 176.086 174.600 0.099 0.000 0.963 174 S CA 0.387 58.576 58.200 -0.018 0.000 0.939 174 S CB 0.362 63.477 63.200 -0.142 0.000 0.804 174 S HN 0.685 nan 8.310 nan 0.000 0.480 175 S N 0.133 115.858 115.700 0.042 0.000 2.830 175 S HA 0.346 4.815 4.470 -0.002 0.000 0.249 175 S C 0.144 174.737 174.600 -0.012 0.000 1.084 175 S CA -0.521 57.663 58.200 -0.026 0.000 0.852 175 S CB -0.772 62.356 63.200 -0.119 0.000 0.802 175 S HN 0.405 nan 8.310 nan 0.000 0.481 176 F N 4.121 124.050 119.950 -0.035 0.000 2.608 176 F HA 0.447 4.972 4.527 -0.002 0.000 0.380 176 F C 1.503 177.254 175.800 -0.081 0.000 1.083 176 F CA 1.502 59.485 58.000 -0.028 0.000 1.266 176 F CB 0.202 39.240 39.000 0.063 0.000 1.076 176 F HN 0.573 nan 8.300 nan 0.000 0.574 177 G N 3.537 111.751 108.800 -0.977 0.000 2.241 177 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.244 177 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.244 177 G C 0.988 175.789 174.900 -0.165 0.000 0.998 177 G CA 0.215 44.934 45.100 -0.634 0.000 0.621 177 G HN 1.460 nan 8.290 nan 0.000 0.519 178 G N 0.043 108.620 108.800 -0.372 0.000 3.159 178 G HA2 0.624 4.582 3.960 -0.002 0.000 0.232 178 G HA3 0.624 4.582 3.960 -0.002 0.000 0.232 178 G C 0.450 175.123 174.900 -0.379 0.000 1.116 178 G CA 1.027 45.650 45.100 -0.795 0.000 0.767 178 G HN 1.342 nan 8.290 nan 0.000 0.547 179 M N -2.441 116.881 119.600 -0.464 0.000 2.833 179 M HA 0.489 4.968 4.480 -0.002 0.000 0.270 179 M C -1.490 173.956 176.300 -1.424 0.000 1.209 179 M CA -1.005 53.902 55.300 -0.656 0.000 0.826 179 M CB 1.595 33.980 32.600 -0.358 0.000 1.657 179 M HN -0.206 nan 8.290 nan 0.000 0.492 180 K N 1.614 121.180 120.400 -1.389 0.000 2.336 180 K HA 0.344 4.663 4.320 -0.002 0.000 0.290 180 K C -1.206 174.945 176.600 -0.748 0.000 1.067 180 K CA 0.626 55.964 56.287 -1.581 0.000 0.962 180 K CB 0.289 32.231 32.500 -0.930 0.000 1.008 180 K HN 0.735 nan 8.250 nan 0.000 0.467 181 T N 3.939 117.999 114.554 -0.823 0.000 3.393 181 T HA 0.322 4.671 4.350 -0.002 0.000 0.359 181 T C -2.062 172.310 174.700 -0.546 0.000 1.380 181 T CA -0.771 61.099 62.100 -0.383 0.000 1.132 181 T CB 0.481 69.339 68.868 -0.018 0.000 1.284 181 T HN 0.788 nan 8.240 nan 0.000 0.477 182 H N 3.025 122.086 119.070 -0.016 0.000 3.046 182 H HA 0.378 4.933 4.556 -0.002 0.000 0.361 182 H C -2.178 172.790 175.328 -0.600 0.000 1.235 182 H CA -1.473 54.446 56.048 -0.216 0.000 1.146 182 H CB 1.772 31.513 29.762 -0.036 0.000 1.859 182 H HN 0.241 nan 8.280 nan 0.000 0.548 183 P HA -0.206 nan 4.420 nan 0.000 0.216 183 P C 0.639 177.804 177.300 -0.226 0.000 1.157 183 P CA 1.646 64.340 63.100 -0.676 0.000 0.880 183 P CB 0.370 31.787 31.700 -0.473 0.000 0.791 184 E N -1.239 118.879 120.200 -0.137 0.000 2.285 184 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 184 E C 1.452 178.030 176.600 -0.037 0.000 0.997 184 E CA 0.521 56.881 56.400 -0.066 0.000 0.845 184 E CB -0.414 29.254 29.700 -0.053 0.000 0.782 184 E HN 0.282 nan 8.360 nan 0.000 0.491 185 D N 0.088 120.477 120.400 -0.019 0.000 2.123 185 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 185 D C 1.804 178.093 176.300 -0.018 0.000 0.992 185 D CA 1.200 55.201 54.000 0.001 0.000 0.833 185 D CB -0.290 40.531 40.800 0.035 0.000 0.954 185 D HN 0.391 nan 8.370 nan 0.000 0.455 186 C N -0.714 118.571 119.300 -0.025 0.000 2.780 186 C HA 0.442 4.900 4.460 -0.002 0.000 0.287 186 C C 0.571 175.556 174.990 -0.009 0.000 1.288 186 C CA -0.986 58.020 59.018 -0.019 0.000 1.713 186 C CB -1.085 26.644 27.740 -0.018 0.000 1.955 186 C HN 0.158 nan 8.230 nan 0.000 0.613 187 K N 0.297 120.687 120.400 -0.015 0.000 3.096 187 K HA -0.174 4.145 4.320 -0.002 0.000 0.266 187 K C 0.369 176.970 176.600 0.001 0.000 1.043 187 K CA 0.470 56.749 56.287 -0.013 0.000 0.758 187 K CB -1.778 30.713 32.500 -0.014 0.000 1.260 187 K HN 0.855 nan 8.250 nan 0.000 0.481 188 A N 0.677 123.506 122.820 0.015 0.000 2.388 188 A HA 0.141 4.460 4.320 -0.002 0.000 0.257 188 A C 0.973 178.581 177.584 0.039 0.000 1.095 188 A CA -0.225 51.843 52.037 0.052 0.000 0.791 188 A CB 0.351 19.438 19.000 0.146 0.000 1.029 188 A HN 0.272 nan 8.150 nan 0.000 0.489 189 D N 0.891 121.326 120.400 0.057 0.000 2.259 189 D HA 0.125 4.764 4.640 -0.002 0.000 0.216 189 D C 0.054 176.356 176.300 0.004 0.000 0.961 189 D CA 1.313 55.354 54.000 0.068 0.000 0.878 189 D CB 0.262 41.182 40.800 0.199 0.000 1.009 189 D HN 0.533 nan 8.370 nan 0.000 0.490 190 I N 0.599 121.171 120.570 0.003 0.000 2.447 190 I HA 0.193 4.362 4.170 -0.002 0.000 0.287 190 I C -1.284 174.848 176.117 0.025 0.000 1.023 190 I CA -0.869 60.412 61.300 -0.032 0.000 1.083 190 I CB 2.113 40.065 38.000 -0.079 0.000 1.245 190 I HN -0.158 nan 8.210 nan 0.000 0.434 191 Y N 7.078 127.310 120.300 -0.114 0.000 2.338 191 Y HA 0.594 5.143 4.550 -0.002 0.000 0.328 191 Y C -1.087 174.734 175.900 -0.131 0.000 0.965 191 Y CA -0.710 57.321 58.100 -0.114 0.000 1.208 191 Y CB 1.276 39.671 38.460 -0.108 0.000 1.132 191 Y HN 0.233 nan 8.280 nan 0.000 0.469 192 V N 6.416 126.180 119.914 -0.250 0.000 2.370 192 V HA 0.537 4.656 4.120 -0.002 0.000 0.283 192 V C 0.027 175.952 176.094 -0.282 0.000 1.023 192 V CA -0.231 61.950 62.300 -0.198 0.000 0.857 192 V CB 1.194 32.933 31.823 -0.139 0.000 0.985 192 V HN 0.895 nan 8.190 nan 0.000 0.443 193 T N 2.825 117.264 114.554 -0.191 0.000 2.654 193 T HA 0.897 5.246 4.350 -0.002 0.000 0.289 193 T C -0.376 174.258 174.700 -0.111 0.000 1.062 193 T CA 0.099 62.105 62.100 -0.156 0.000 1.041 193 T CB 2.071 70.867 68.868 -0.120 0.000 1.417 193 T HN 1.057 nan 8.240 nan 0.000 0.510 194 G N 0.518 109.280 108.800 -0.064 0.000 2.623 194 G HA2 0.589 4.547 3.960 -0.002 0.000 0.290 194 G HA3 0.589 4.547 3.960 -0.002 0.000 0.290 194 G C -2.682 172.216 174.900 -0.003 0.000 1.437 194 G CA -0.922 44.146 45.100 -0.053 0.000 0.798 194 G HN 0.466 nan 8.290 nan 0.000 0.488 195 P HA 0.061 nan 4.420 nan 0.000 0.255 195 P C 0.477 177.794 177.300 0.028 0.000 1.248 195 P CA 0.113 63.231 63.100 0.030 0.000 0.807 195 P CB 0.225 31.940 31.700 0.025 0.000 1.150 196 N N -0.339 118.364 118.700 0.005 0.000 2.314 196 N HA 0.019 4.758 4.740 -0.002 0.000 0.200 196 N C 0.718 176.222 175.510 -0.009 0.000 1.135 196 N CA 0.065 53.113 53.050 -0.004 0.000 0.835 196 N CB 0.183 38.661 38.487 -0.014 0.000 0.989 196 N HN 0.054 nan 8.380 nan 0.000 0.478 197 K N 0.508 120.911 120.400 0.004 0.000 4.450 197 K HA 0.267 4.586 4.320 -0.002 0.000 0.247 197 K C 1.642 178.268 176.600 0.043 0.000 1.242 197 K CA 0.108 56.401 56.287 0.009 0.000 1.820 197 K CB -0.830 31.671 32.500 0.001 0.000 2.701 197 K HN 0.023 nan 8.250 nan 0.000 0.569 198 C N 2.379 121.721 119.300 0.071 0.000 2.422 198 C HA 0.083 4.542 4.460 -0.002 0.000 0.286 198 C C 2.520 177.603 174.990 0.155 0.000 1.412 198 C CA 0.458 59.562 59.018 0.142 0.000 1.786 198 C CB -1.127 26.633 27.740 0.033 0.000 1.835 198 C HN 0.298 nan 8.230 nan 0.000 0.533 199 L N 0.634 121.917 121.223 0.100 0.000 2.558 199 L HA 0.185 4.523 4.340 -0.002 0.000 0.225 199 L C 1.831 178.847 176.870 0.242 0.000 1.128 199 L CA 0.891 55.821 54.840 0.150 0.000 0.868 199 L CB -0.720 41.381 42.059 0.070 0.000 1.006 199 L HN 0.465 nan 8.230 nan 0.000 0.454 200 G N 0.883 109.733 108.800 0.085 0.000 2.225 200 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.264 200 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.264 200 G C 0.112 175.049 174.900 0.062 0.000 1.060 200 G CA 0.235 45.290 45.100 -0.074 0.000 0.833 200 G HN 0.523 nan 8.290 nan 0.000 0.498 201 A N -0.129 122.731 122.820 0.067 0.000 2.350 201 A HA 1.019 5.338 4.320 -0.002 0.000 0.318 201 A C -1.940 175.658 177.584 0.024 0.000 1.132 201 A CA -1.382 50.692 52.037 0.062 0.000 0.811 201 A CB 2.015 21.058 19.000 0.071 0.000 1.313 201 A HN 0.221 nan 8.150 nan 0.000 0.454 202 P HA 0.374 nan 4.420 nan 0.000 0.274 202 P C -2.763 174.541 177.300 0.007 0.000 1.256 202 P CA -1.350 61.756 63.100 0.010 0.000 0.795 202 P CB -0.523 31.187 31.700 0.016 0.000 1.038 203 P HA 0.269 nan 4.420 nan 0.000 0.271 203 P C 0.720 178.024 177.300 0.005 0.000 1.216 203 P CA 0.577 63.677 63.100 -0.001 0.000 0.776 203 P CB 0.188 31.888 31.700 0.000 0.000 0.881 204 G N 0.961 109.759 108.800 -0.003 0.000 3.827 204 G HA2 0.015 3.973 3.960 -0.002 0.000 0.218 204 G HA3 0.015 3.973 3.960 -0.002 0.000 0.218 204 G C -0.549 174.336 174.900 -0.026 0.000 0.892 204 G CA -0.266 44.837 45.100 0.005 0.000 0.857 204 G HN 0.392 nan 8.290 nan 0.000 0.508 205 L N 1.337 122.521 121.223 -0.065 0.000 2.371 205 L HA 0.752 5.091 4.340 -0.002 0.000 0.262 205 L C -0.577 176.210 176.870 -0.137 0.000 1.006 205 L CA -0.879 53.873 54.840 -0.146 0.000 0.818 205 L CB 2.509 44.465 42.059 -0.172 0.000 1.354 205 L HN -0.009 nan 8.230 nan 0.000 0.415 206 T N 2.021 116.463 114.554 -0.187 0.000 2.856 206 T HA 0.653 5.002 4.350 -0.002 0.000 0.283 206 T C -0.451 174.149 174.700 -0.168 0.000 1.008 206 T CA -0.480 61.526 62.100 -0.155 0.000 0.997 206 T CB 1.534 70.316 68.868 -0.144 0.000 0.992 206 T HN 0.373 nan 8.240 nan 0.000 0.454 207 M N 3.487 123.003 119.600 -0.140 0.000 2.134 207 M HA 0.508 4.986 4.480 -0.002 0.000 0.310 207 M C -0.704 175.527 176.300 -0.115 0.000 0.966 207 M CA -0.354 54.864 55.300 -0.138 0.000 0.922 207 M CB 1.863 34.363 32.600 -0.165 0.000 1.537 207 M HN 0.402 nan 8.290 nan 0.000 0.424 208 M N 2.560 122.111 119.600 -0.083 0.000 2.142 208 M HA 0.618 5.096 4.480 -0.002 0.000 0.299 208 M C -0.493 175.785 176.300 -0.036 0.000 0.960 208 M CA -0.428 54.838 55.300 -0.057 0.000 0.920 208 M CB 1.523 34.077 32.600 -0.077 0.000 1.541 208 M HN 0.784 nan 8.290 nan 0.000 0.429 209 G N 3.607 112.405 108.800 -0.004 0.000 2.390 209 G HA2 0.555 4.514 3.960 -0.002 0.000 0.270 209 G HA3 0.555 4.514 3.960 -0.002 0.000 0.270 209 G C -1.219 173.645 174.900 -0.060 0.000 1.211 209 G CA -0.375 44.705 45.100 -0.032 0.000 0.842 209 G HN 0.584 nan 8.290 nan 0.000 0.519 210 V N 2.058 121.920 119.914 -0.087 0.000 2.569 210 V HA 0.375 4.494 4.120 -0.002 0.000 0.301 210 V C 0.408 176.430 176.094 -0.121 0.000 1.044 210 V CA -0.946 61.207 62.300 -0.246 0.000 0.874 210 V CB 1.473 32.899 31.823 -0.662 0.000 1.002 210 V HN 1.069 nan 8.190 nan 0.000 0.424 211 S N 3.336 118.994 115.700 -0.071 0.000 2.585 211 S HA 0.262 4.731 4.470 -0.002 0.000 0.273 211 S C 0.914 175.602 174.600 0.145 0.000 1.339 211 S CA -0.390 57.838 58.200 0.046 0.000 1.028 211 S CB 1.220 64.451 63.200 0.050 0.000 0.906 211 S HN 0.661 nan 8.310 nan 0.000 0.528 212 E N 1.400 121.731 120.200 0.218 0.000 2.118 212 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 212 E C 2.044 178.795 176.600 0.252 0.000 0.992 212 E CA 1.025 57.601 56.400 0.294 0.000 0.804 212 E CB -0.354 29.454 29.700 0.182 0.000 0.741 212 E HN 0.778 nan 8.360 nan 0.000 0.458 213 R N 0.457 121.068 120.500 0.185 0.000 2.083 213 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 213 R C 2.219 178.691 176.300 0.287 0.000 1.137 213 R CA 1.460 57.689 56.100 0.215 0.000 0.951 213 R CB -0.170 30.223 30.300 0.155 0.000 0.851 213 R HN 0.146 nan 8.270 nan 0.000 0.434 214 A N -0.075 122.874 122.820 0.214 0.000 1.902 214 A HA -0.183 4.135 4.320 -0.002 0.000 0.217 214 A C 1.911 179.497 177.584 0.003 0.000 1.181 214 A CA 1.238 53.310 52.037 0.058 0.000 0.623 214 A CB -0.994 17.965 19.000 -0.069 0.000 0.818 214 A HN 0.588 nan 8.150 nan 0.000 0.443 215 W N -0.232 121.110 121.300 0.069 0.000 2.318 215 W HA -0.192 4.467 4.660 -0.002 0.000 0.313 215 W C 2.816 179.363 176.519 0.047 0.000 1.221 215 W CA 1.522 58.901 57.345 0.056 0.000 1.266 215 W CB -0.151 29.346 29.460 0.062 0.000 1.150 215 W HN 0.412 nan 8.180 nan 0.000 0.496 216 A N 0.105 123.111 122.820 0.310 0.000 1.883 216 A HA -0.256 4.062 4.320 -0.002 0.000 0.217 216 A C 1.919 179.585 177.584 0.137 0.000 1.186 216 A CA 2.057 54.213 52.037 0.199 0.000 0.624 216 A CB -0.916 18.188 19.000 0.172 0.000 0.822 216 A HN 0.300 nan 8.150 nan 0.000 0.444 217 K N -0.924 119.535 120.400 0.098 0.000 2.032 217 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 217 K C 2.164 178.754 176.600 -0.016 0.000 1.048 217 K CA 1.865 58.148 56.287 -0.006 0.000 0.927 217 K CB -0.265 32.110 32.500 -0.208 0.000 0.712 217 K HN 0.534 nan 8.250 nan 0.000 0.441 218 M N 0.348 119.945 119.600 -0.006 0.000 2.132 218 M HA -0.167 4.311 4.480 -0.002 0.000 0.263 218 M C 2.049 178.391 176.300 0.071 0.000 1.065 218 M CA 1.650 56.951 55.300 0.002 0.000 1.122 218 M CB -0.184 32.408 32.600 -0.014 0.000 1.365 218 M HN 0.049 nan 8.290 nan 0.000 0.411 219 K N 0.405 120.889 120.400 0.139 0.000 2.147 219 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 219 K C 1.865 178.515 176.600 0.082 0.000 1.049 219 K CA 1.372 57.740 56.287 0.135 0.000 0.936 219 K CB -0.175 32.425 32.500 0.166 0.000 0.722 219 K HN 0.290 nan 8.250 nan 0.000 0.446 220 A N 1.201 124.062 122.820 0.069 0.000 2.208 220 A HA -0.032 4.287 4.320 -0.002 0.000 0.209 220 A C 0.661 178.267 177.584 0.036 0.000 1.161 220 A CA 0.104 52.172 52.037 0.051 0.000 0.782 220 A CB -0.208 18.823 19.000 0.052 0.000 0.816 220 A HN 0.159 nan 8.150 nan 0.000 0.477 221 N N 1.043 119.760 118.700 0.028 0.000 2.415 221 N HA 0.186 4.925 4.740 -0.002 0.000 0.246 221 N C -1.728 173.797 175.510 0.025 0.000 1.078 221 N CA -2.197 50.862 53.050 0.016 0.000 0.942 221 N CB 1.232 39.713 38.487 -0.010 0.000 1.140 221 N HN 0.059 nan 8.380 nan 0.000 0.501 222 P HA -0.052 nan 4.420 nan 0.000 0.229 222 P C 0.940 178.259 177.300 0.032 0.000 1.160 222 P CA 0.821 63.940 63.100 0.032 0.000 0.777 222 P CB 0.407 32.126 31.700 0.031 0.000 0.814 223 L N -1.099 120.143 121.223 0.031 0.000 2.492 223 L HA 0.187 4.526 4.340 -0.002 0.000 0.223 223 L C 1.316 178.194 176.870 0.013 0.000 1.132 223 L CA -0.286 54.577 54.840 0.038 0.000 0.850 223 L CB -0.785 41.310 42.059 0.061 0.000 0.966 223 L HN -0.151 nan 8.230 nan 0.000 0.454 224 A N 1.371 124.188 122.820 -0.004 0.000 2.548 224 A HA 0.243 4.562 4.320 -0.002 0.000 0.247 224 A C -2.107 175.478 177.584 0.001 0.000 1.067 224 A CA -0.909 51.111 52.037 -0.030 0.000 0.757 224 A CB -0.634 18.361 19.000 -0.008 0.000 0.996 224 A HN -0.019 nan 8.150 nan 0.000 0.504 225 P HA 0.172 nan 4.420 nan 0.000 0.264 225 P C -0.273 177.068 177.300 0.068 0.000 1.183 225 P CA 0.603 63.720 63.100 0.028 0.000 0.763 225 P CB 0.384 32.093 31.700 0.015 0.000 0.807 226 R N 2.340 122.885 120.500 0.074 0.000 2.725 226 R HA 0.652 4.990 4.340 -0.002 0.000 0.277 226 R C -0.479 175.871 176.300 0.083 0.000 0.987 226 R CA -0.907 55.244 56.100 0.085 0.000 0.901 226 R CB 1.769 32.108 30.300 0.065 0.000 1.207 226 R HN 0.462 nan 8.270 nan 0.000 0.463 227 A N 1.081 123.957 122.820 0.093 0.000 2.466 227 A HA -0.173 4.146 4.320 -0.002 0.000 0.295 227 A C -0.231 177.412 177.584 0.099 0.000 1.465 227 A CA 1.463 53.555 52.037 0.091 0.000 0.744 227 A CB -1.291 17.743 19.000 0.057 0.000 1.098 227 A HN 0.520 nan 8.150 nan 0.000 0.402 228 S N -1.383 114.404 115.700 0.145 0.000 2.537 228 S HA 0.574 5.043 4.470 -0.002 0.000 0.271 228 S C 0.470 175.181 174.600 0.186 0.000 1.148 228 S CA 0.297 58.568 58.200 0.119 0.000 0.868 228 S CB 1.241 64.496 63.200 0.091 0.000 1.115 228 S HN 1.344 nan 8.310 nan 0.000 0.461 229 M N 4.040 123.692 119.600 0.087 0.000 2.267 229 M HA 0.137 4.616 4.480 -0.002 0.000 0.263 229 M C 0.892 177.281 176.300 0.150 0.000 1.063 229 M CA 1.887 57.243 55.300 0.092 0.000 1.090 229 M CB -0.387 32.177 32.600 -0.061 0.000 1.392 229 M HN 0.748 nan 8.290 nan 0.000 0.422 230 L N -0.608 120.667 121.223 0.086 0.000 2.627 230 L HA 0.103 4.442 4.340 -0.002 0.000 0.233 230 L C 0.886 177.801 176.870 0.075 0.000 1.144 230 L CA -0.368 54.494 54.840 0.037 0.000 0.892 230 L CB -0.761 41.283 42.059 -0.025 0.000 1.039 230 L HN 0.157 nan 8.230 nan 0.000 0.442 231 S N -0.145 115.669 115.700 0.189 0.000 2.499 231 S HA 0.317 4.785 4.470 -0.002 0.000 0.275 231 S C 1.116 175.892 174.600 0.293 0.000 1.257 231 S CA -0.480 57.854 58.200 0.222 0.000 1.050 231 S CB 0.864 64.230 63.200 0.277 0.000 0.937 231 S HN 0.179 nan 8.310 nan 0.000 0.490 232 I N 5.056 125.745 120.570 0.197 0.000 2.628 232 I HA -0.032 4.137 4.170 -0.002 0.000 0.255 232 I C 2.254 178.607 176.117 0.393 0.000 1.119 232 I CA 0.634 62.069 61.300 0.225 0.000 1.448 232 I CB -0.323 37.687 38.000 0.016 0.000 1.133 232 I HN 0.704 nan 8.210 nan 0.000 0.438 233 V N -1.214 118.903 119.914 0.337 0.000 2.392 233 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 233 V C 1.812 178.098 176.094 0.319 0.000 1.059 233 V CA 2.005 64.566 62.300 0.434 0.000 1.051 233 V CB -0.894 31.110 31.823 0.300 0.000 0.658 233 V HN 0.279 nan 8.190 nan 0.000 0.455 234 D N -0.226 120.324 120.400 0.251 0.000 2.182 234 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 234 D C 1.537 177.827 176.300 -0.017 0.000 0.986 234 D CA 1.590 55.642 54.000 0.088 0.000 0.847 234 D CB -0.403 40.429 40.800 0.052 0.000 0.942 234 D HN 0.759 nan 8.370 nan 0.000 0.467 235 W N 1.445 122.852 121.300 0.178 0.000 3.180 235 W HA 0.138 4.797 4.660 -0.002 0.000 0.254 235 W C 1.997 178.657 176.519 0.235 0.000 1.318 235 W CA -0.251 57.208 57.345 0.191 0.000 1.608 235 W CB -0.191 29.405 29.460 0.227 0.000 1.124 235 W HN 0.054 nan 8.180 nan 0.000 0.694 236 E N 0.962 121.363 120.200 0.334 0.000 2.114 236 E HA -0.280 4.068 4.350 -0.002 0.000 0.199 236 E C 0.764 177.435 176.600 0.119 0.000 1.008 236 E CA 1.714 58.181 56.400 0.112 0.000 0.810 236 E CB -0.215 29.324 29.700 -0.269 0.000 0.739 236 E HN 0.416 nan 8.360 nan 0.000 0.456 237 N N -1.412 117.279 118.700 -0.015 0.000 2.171 237 N HA 0.193 4.932 4.740 -0.002 0.000 0.212 237 N C 0.794 175.982 175.510 -0.537 0.000 1.184 237 N CA 0.341 53.234 53.050 -0.261 0.000 0.888 237 N CB 0.924 39.228 38.487 -0.305 0.000 1.038 237 N HN 0.090 nan 8.380 nan 0.000 0.517 238 A N 1.263 123.965 122.820 -0.195 0.000 2.121 238 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 238 A C 1.721 179.264 177.584 -0.068 0.000 1.154 238 A CA 0.475 52.368 52.037 -0.241 0.000 0.679 238 A CB -0.802 18.159 19.000 -0.065 0.000 0.795 238 A HN 0.670 nan 8.150 nan 0.000 0.458 239 W N -0.268 121.176 121.300 0.240 0.000 2.374 239 W HA 0.009 4.667 4.660 -0.002 0.000 0.288 239 W C 0.695 177.305 176.519 0.152 0.000 1.218 239 W CA 0.706 58.243 57.345 0.321 0.000 1.245 239 W CB -1.174 28.412 29.460 0.210 0.000 1.126 239 W HN 0.357 nan 8.180 nan 0.000 0.545 240 S N 2.491 117.620 115.700 -0.951 0.000 2.528 240 S HA 0.139 4.607 4.470 -0.002 0.000 0.277 240 S C 1.580 175.905 174.600 -0.457 0.000 1.297 240 S CA -0.351 57.267 58.200 -0.971 0.000 1.052 240 S CB 0.968 63.287 63.200 -1.468 0.000 0.917 240 S HN 0.349 nan 8.310 nan 0.000 0.492 241 R N 2.993 123.361 120.500 -0.220 0.000 2.249 241 R HA -0.061 4.278 4.340 -0.002 0.000 0.230 241 R C -0.119 176.061 176.300 -0.199 0.000 1.121 241 R CA 1.553 57.560 56.100 -0.156 0.000 0.997 241 R CB -0.339 29.932 30.300 -0.048 0.000 0.867 241 R HN 0.498 nan 8.270 nan 0.000 0.465 242 D N 0.195 120.447 120.400 -0.247 0.000 2.340 242 D HA 0.129 4.768 4.640 -0.002 0.000 0.217 242 D C -0.223 175.919 176.300 -0.265 0.000 1.081 242 D CA 0.431 54.304 54.000 -0.211 0.000 0.842 242 D CB 0.438 41.133 40.800 -0.176 0.000 0.934 242 D HN 0.105 nan 8.370 nan 0.000 0.511 243 K N 1.248 121.421 120.400 -0.379 0.000 2.328 243 K HA 0.420 4.739 4.320 -0.002 0.000 0.246 243 K C -2.473 173.840 176.600 -0.478 0.000 0.955 243 K CA -1.747 54.299 56.287 -0.402 0.000 0.817 243 K CB 2.454 34.663 32.500 -0.486 0.000 1.208 243 K HN -0.116 nan 8.250 nan 0.000 0.432 244 P HA 0.252 nan 4.420 nan 0.000 0.274 244 P C -0.717 176.200 177.300 -0.639 0.000 1.256 244 P CA -0.268 62.655 63.100 -0.294 0.000 0.795 244 P CB 0.378 32.010 31.700 -0.113 0.000 1.038 245 F N -0.163 119.588 119.950 -0.331 0.000 2.420 245 F HA 0.317 4.843 4.527 -0.002 0.000 0.342 245 F C -1.005 174.426 175.800 -0.615 0.000 1.113 245 F CA -1.968 55.639 58.000 -0.656 0.000 1.059 245 F CB 0.104 38.737 39.000 -0.612 0.000 1.128 245 F HN 0.234 nan 8.300 nan 0.000 0.475 246 P HA -0.170 nan 4.420 nan 0.000 0.216 246 P C -0.551 176.720 177.300 -0.049 0.000 1.157 246 P CA 1.731 64.520 63.100 -0.518 0.000 0.880 246 P CB 0.049 31.209 31.700 -0.899 0.000 0.791 247 F N -6.044 113.901 119.950 -0.008 0.000 2.754 247 F HA 0.536 5.062 4.527 -0.002 0.000 0.320 247 F C -0.649 175.195 175.800 0.073 0.000 1.156 247 F CA -1.387 56.670 58.000 0.097 0.000 0.950 247 F CB 0.113 39.203 39.000 0.149 0.000 1.388 247 F HN -0.572 nan 8.300 nan 0.000 0.485 248 T N 3.624 118.345 114.554 0.278 0.000 2.784 248 T HA 0.235 4.584 4.350 -0.002 0.000 0.291 248 T C -2.333 172.269 174.700 -0.162 0.000 0.942 248 T CA -0.577 61.514 62.100 -0.014 0.000 1.161 248 T CB -0.129 68.768 68.868 0.048 0.000 0.885 248 T HN 0.368 nan 8.240 nan 0.000 0.534 249 P HA 0.140 nan 4.420 nan 0.000 0.272 249 P C -0.491 176.691 177.300 -0.196 0.000 1.223 249 P CA -0.519 62.132 63.100 -0.749 0.000 0.784 249 P CB 0.536 31.731 31.700 -0.841 0.000 0.923 250 S N 1.452 117.248 115.700 0.161 0.000 3.024 250 S HA 0.048 4.517 4.470 -0.002 0.000 0.316 250 S C 1.773 176.470 174.600 0.162 0.000 1.197 250 S CA -0.536 57.774 58.200 0.183 0.000 1.097 250 S CB -0.851 62.493 63.200 0.240 0.000 1.471 250 S HN 0.214 nan 8.310 nan 0.000 0.543 251 V N 2.992 122.927 119.914 0.034 0.000 2.282 251 V HA -0.212 3.907 4.120 -0.002 0.000 0.249 251 V C 2.352 178.528 176.094 0.136 0.000 1.057 251 V CA 2.167 64.489 62.300 0.036 0.000 1.032 251 V CB -0.767 30.917 31.823 -0.231 0.000 0.645 251 V HN 0.719 nan 8.190 nan 0.000 0.447 252 S N -0.782 114.969 115.700 0.085 0.000 2.368 252 S HA -0.156 4.313 4.470 -0.002 0.000 0.224 252 S C 1.945 176.605 174.600 0.100 0.000 1.029 252 S CA 1.126 59.379 58.200 0.089 0.000 0.988 252 S CB -0.281 62.956 63.200 0.061 0.000 0.838 252 S HN 0.623 nan 8.310 nan 0.000 0.462 253 E N 1.187 121.448 120.200 0.102 0.000 2.110 253 E HA -0.067 4.281 4.350 -0.002 0.000 0.193 253 E C 2.031 178.686 176.600 0.092 0.000 0.988 253 E CA 0.627 57.078 56.400 0.086 0.000 0.804 253 E CB -0.324 29.422 29.700 0.075 0.000 0.745 253 E HN 0.400 nan 8.360 nan 0.000 0.458 254 I N 1.695 122.355 120.570 0.150 0.000 2.226 254 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 254 I C 1.792 177.977 176.117 0.114 0.000 1.100 254 I CA 1.165 62.553 61.300 0.147 0.000 1.374 254 I CB -1.186 37.000 38.000 0.310 0.000 1.057 254 I HN 0.143 nan 8.210 nan 0.000 0.413 255 N N 0.534 119.321 118.700 0.145 0.000 2.104 255 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 255 N C 2.007 177.565 175.510 0.080 0.000 1.024 255 N CA 1.281 54.399 53.050 0.113 0.000 0.853 255 N CB -0.358 38.201 38.487 0.120 0.000 1.008 255 N HN 0.418 nan 8.380 nan 0.000 0.424 256 G N 1.176 110.022 108.800 0.077 0.000 2.418 256 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.217 256 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.217 256 G C 1.446 176.384 174.900 0.063 0.000 1.158 256 G CA 0.402 45.544 45.100 0.069 0.000 0.771 256 G HN 0.158 nan 8.290 nan 0.000 0.545 257 L N 1.034 122.285 121.223 0.047 0.000 2.046 257 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 257 L C 2.228 179.115 176.870 0.028 0.000 1.077 257 L CA 2.509 57.366 54.840 0.029 0.000 0.747 257 L CB -0.662 41.391 42.059 -0.009 0.000 0.896 257 L HN 0.249 nan 8.230 nan 0.000 0.432 258 D N -1.040 119.373 120.400 0.023 0.000 2.116 258 D HA -0.201 4.438 4.640 -0.002 0.000 0.193 258 D C 2.103 178.422 176.300 0.033 0.000 0.998 258 D CA 1.817 55.828 54.000 0.018 0.000 0.836 258 D CB -0.076 40.736 40.800 0.020 0.000 0.951 258 D HN 0.218 nan 8.370 nan 0.000 0.449 259 V N 0.674 120.613 119.914 0.042 0.000 2.307 259 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 259 V C 2.602 178.721 176.094 0.041 0.000 1.045 259 V CA 1.776 64.099 62.300 0.039 0.000 1.024 259 V CB -1.010 30.841 31.823 0.048 0.000 0.651 259 V HN 0.343 nan 8.190 nan 0.000 0.449 260 A N -0.175 122.688 122.820 0.071 0.000 1.917 260 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 260 A C 2.216 179.860 177.584 0.099 0.000 1.182 260 A CA 2.072 54.171 52.037 0.103 0.000 0.633 260 A CB -0.588 18.490 19.000 0.130 0.000 0.819 260 A HN 0.520 nan 8.150 nan 0.000 0.448 261 L N -0.869 120.408 121.223 0.091 0.000 2.109 261 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 261 L C 2.128 179.072 176.870 0.124 0.000 1.086 261 L CA 1.206 56.124 54.840 0.131 0.000 0.760 261 L CB -0.644 41.474 42.059 0.098 0.000 0.910 261 L HN 0.267 nan 8.230 nan 0.000 0.437 262 D N 0.352 120.789 120.400 0.061 0.000 2.104 262 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 262 D C 2.370 178.673 176.300 0.005 0.000 0.994 262 D CA 1.308 55.324 54.000 0.027 0.000 0.830 262 D CB -0.180 40.624 40.800 0.007 0.000 0.959 262 D HN 0.241 nan 8.370 nan 0.000 0.452 263 L N -0.623 120.588 121.223 -0.019 0.000 2.046 263 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 263 L C 2.463 179.314 176.870 -0.032 0.000 1.077 263 L CA 1.050 55.829 54.840 -0.102 0.000 0.747 263 L CB -0.545 41.335 42.059 -0.299 0.000 0.896 263 L HN 0.095 nan 8.230 nan 0.000 0.432 264 Y N 0.714 120.967 120.300 -0.078 0.000 2.114 264 Y HA -0.242 4.307 4.550 -0.002 0.000 0.284 264 Y C 2.458 178.323 175.900 -0.059 0.000 1.143 264 Y CA 1.515 59.590 58.100 -0.041 0.000 1.135 264 Y CB -0.025 38.455 38.460 0.034 0.000 0.980 264 Y HN -0.026 nan 8.280 nan 0.000 0.499 265 L N 0.265 121.494 121.223 0.010 0.000 2.046 265 L HA -0.267 4.072 4.340 -0.002 0.000 0.208 265 L C 2.037 178.824 176.870 -0.137 0.000 1.077 265 L CA 1.330 56.109 54.840 -0.101 0.000 0.747 265 L CB -0.665 41.399 42.059 0.007 0.000 0.896 265 L HN 0.303 nan 8.230 nan 0.000 0.432 266 N N -0.159 118.485 118.700 -0.093 0.000 2.142 266 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 266 N C 1.779 177.215 175.510 -0.124 0.000 1.023 266 N CA 1.068 54.062 53.050 -0.093 0.000 0.852 266 N CB -0.121 38.325 38.487 -0.068 0.000 0.998 266 N HN 0.375 nan 8.380 nan 0.000 0.424 267 E N 0.117 120.230 120.200 -0.144 0.000 2.110 267 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 267 E C -0.128 176.346 176.600 -0.211 0.000 0.988 267 E CA 0.746 57.054 56.400 -0.152 0.000 0.804 267 E CB 0.057 29.679 29.700 -0.131 0.000 0.745 267 E HN 0.316 nan 8.360 nan 0.000 0.458 268 G N 0.444 109.056 108.800 -0.314 0.000 3.448 268 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.685 268 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.685 268 G C -2.147 172.383 174.900 -0.616 0.000 1.151 268 G CA -0.319 44.545 45.100 -0.392 0.000 1.023 268 G HN 0.015 nan 8.290 nan 0.000 0.499 269 P HA -0.117 nan 4.420 nan 0.000 0.216 269 P C 1.715 177.959 177.300 -1.759 0.000 1.154 269 P CA 1.804 64.064 63.100 -1.400 0.000 0.865 269 P CB 0.236 31.246 31.700 -1.150 0.000 0.789 270 E N -0.501 118.898 120.200 -1.335 0.000 2.085 270 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 270 E C 2.151 178.499 176.600 -0.421 0.000 0.994 270 E CA 1.635 57.512 56.400 -0.871 0.000 0.801 270 E CB -1.105 28.357 29.700 -0.396 0.000 0.743 270 E HN 0.157 nan 8.360 nan 0.000 0.453 271 A N 0.436 123.047 122.820 -0.349 0.000 1.933 271 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 271 A C 2.465 179.987 177.584 -0.103 0.000 1.175 271 A CA 1.404 53.337 52.037 -0.173 0.000 0.628 271 A CB -0.667 18.240 19.000 -0.155 0.000 0.814 271 A HN 0.153 nan 8.150 nan 0.000 0.444 272 V N -1.331 118.468 119.914 -0.191 0.000 2.307 272 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 272 V C 2.437 178.714 176.094 0.306 0.000 1.045 272 V CA 1.652 63.986 62.300 0.057 0.000 1.024 272 V CB -1.035 30.831 31.823 0.071 0.000 0.651 272 V HN 0.794 nan 8.190 nan 0.000 0.449 273 W N 0.344 121.711 121.300 0.112 0.000 2.363 273 W HA -0.091 4.567 4.660 -0.002 0.000 0.296 273 W C 2.685 179.266 176.519 0.104 0.000 1.212 273 W CA 1.230 58.615 57.345 0.066 0.000 1.260 273 W CB -1.542 27.919 29.460 0.002 0.000 1.131 273 W HN 0.327 nan 8.180 nan 0.000 0.530 274 A N 1.398 124.376 122.820 0.264 0.000 1.930 274 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 274 A C 2.200 179.866 177.584 0.136 0.000 1.175 274 A CA 1.962 54.097 52.037 0.164 0.000 0.627 274 A CB -0.794 18.258 19.000 0.086 0.000 0.815 274 A HN 0.402 nan 8.150 nan 0.000 0.443 275 R N -1.345 119.239 120.500 0.140 0.000 2.115 275 R HA -0.102 4.237 4.340 -0.002 0.000 0.226 275 R C 1.810 178.154 176.300 0.074 0.000 1.100 275 R CA 1.625 57.774 56.100 0.080 0.000 0.980 275 R CB -0.804 29.521 30.300 0.043 0.000 0.875 275 R HN 0.527 nan 8.270 nan 0.000 0.445 276 H N 1.507 120.638 119.070 0.102 0.000 2.290 276 H HA 0.002 4.556 4.556 -0.002 0.000 0.298 276 H C 2.345 177.690 175.328 0.028 0.000 1.087 276 H CA 2.504 58.609 56.048 0.095 0.000 1.291 276 H CB -0.236 29.606 29.762 0.133 0.000 1.369 276 H HN 0.444 nan 8.280 nan 0.000 0.492 277 A N 0.400 123.327 122.820 0.177 0.000 1.902 277 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 277 A C 2.305 179.896 177.584 0.013 0.000 1.181 277 A CA 1.582 53.664 52.037 0.076 0.000 0.623 277 A CB -0.764 18.285 19.000 0.081 0.000 0.818 277 A HN 0.336 nan 8.150 nan 0.000 0.443 278 L N -0.280 120.953 121.223 0.016 0.000 2.056 278 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 278 L C 2.509 179.334 176.870 -0.074 0.000 1.078 278 L CA 2.747 57.575 54.840 -0.020 0.000 0.749 278 L CB -1.019 41.036 42.059 -0.006 0.000 0.901 278 L HN 0.379 nan 8.230 nan 0.000 0.433 279 T N -0.098 114.393 114.554 -0.105 0.000 2.684 279 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 279 T C 1.885 176.320 174.700 -0.441 0.000 1.036 279 T CA 1.521 63.492 62.100 -0.215 0.000 1.148 279 T CB -0.596 68.157 68.868 -0.191 0.000 0.863 279 T HN 0.523 nan 8.240 nan 0.000 0.436 280 A N 1.348 123.878 122.820 -0.483 0.000 1.898 280 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 280 A C 2.230 179.718 177.584 -0.161 0.000 1.181 280 A CA 1.852 53.626 52.037 -0.439 0.000 0.620 280 A CB -0.528 18.406 19.000 -0.109 0.000 0.819 280 A HN 0.479 nan 8.150 nan 0.000 0.442 281 K N -0.244 120.095 120.400 -0.102 0.000 2.032 281 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 281 K C 2.174 178.743 176.600 -0.051 0.000 1.048 281 K CA 1.327 57.583 56.287 -0.051 0.000 0.927 281 K CB -0.351 32.130 32.500 -0.032 0.000 0.712 281 K HN 0.362 nan 8.250 nan 0.000 0.441 282 A N 0.985 123.763 122.820 -0.071 0.000 1.908 282 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 282 A C 2.086 179.645 177.584 -0.043 0.000 1.181 282 A CA 1.871 53.876 52.037 -0.053 0.000 0.627 282 A CB -0.532 18.433 19.000 -0.057 0.000 0.818 282 A HN 0.483 nan 8.150 nan 0.000 0.445 283 M N -0.162 119.398 119.600 -0.067 0.000 2.067 283 M HA -0.122 4.357 4.480 -0.002 0.000 0.260 283 M C 2.129 178.434 176.300 0.010 0.000 1.069 283 M CA 1.772 57.065 55.300 -0.011 0.000 1.117 283 M CB -0.396 32.218 32.600 0.023 0.000 1.334 283 M HN 0.379 nan 8.290 nan 0.000 0.407 284 R N -0.269 120.236 120.500 0.009 0.000 2.083 284 R HA -0.143 4.195 4.340 -0.002 0.000 0.237 284 R C 2.229 178.534 176.300 0.009 0.000 1.137 284 R CA 1.614 57.725 56.100 0.019 0.000 0.951 284 R CB -0.984 29.327 30.300 0.019 0.000 0.851 284 R HN 0.555 nan 8.270 nan 0.000 0.434 285 A N 0.773 123.592 122.820 -0.001 0.000 1.908 285 A HA -0.114 4.204 4.320 -0.002 0.000 0.218 285 A C 2.410 179.994 177.584 0.000 0.000 1.181 285 A CA 1.889 53.925 52.037 -0.002 0.000 0.627 285 A CB -1.132 17.864 19.000 -0.007 0.000 0.818 285 A HN 0.493 nan 8.150 nan 0.000 0.445 286 G N -0.663 108.137 108.800 -0.001 0.000 2.402 286 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.216 286 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.216 286 G C 1.524 176.427 174.900 0.004 0.000 1.162 286 G CA 1.158 46.258 45.100 0.001 0.000 0.777 286 G HN 0.306 nan 8.290 nan 0.000 0.539 287 V N 1.138 121.055 119.914 0.006 0.000 2.252 287 V HA -0.229 3.890 4.120 -0.002 0.000 0.249 287 V C 3.194 179.294 176.094 0.011 0.000 1.056 287 V CA 2.521 64.825 62.300 0.006 0.000 1.022 287 V CB -1.034 30.795 31.823 0.010 0.000 0.641 287 V HN 0.408 nan 8.190 nan 0.000 0.445 288 T N 0.275 114.836 114.554 0.012 0.000 2.708 288 T HA -0.150 4.198 4.350 -0.002 0.000 0.266 288 T C 2.028 176.733 174.700 0.008 0.000 1.037 288 T CA 1.600 63.707 62.100 0.011 0.000 1.146 288 T CB -0.482 68.391 68.868 0.010 0.000 0.865 288 T HN 0.575 nan 8.240 nan 0.000 0.435 289 A N 2.293 125.117 122.820 0.006 0.000 1.972 289 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 289 A C 2.316 179.903 177.584 0.006 0.000 1.169 289 A CA 1.800 53.839 52.037 0.004 0.000 0.635 289 A CB -0.779 18.222 19.000 0.002 0.000 0.810 289 A HN 0.723 nan 8.150 nan 0.000 0.446 290 M N -2.903 116.701 119.600 0.007 0.000 2.619 290 M HA 0.354 4.833 4.480 -0.002 0.000 0.251 290 M C 1.151 177.457 176.300 0.011 0.000 1.106 290 M CA 1.278 56.583 55.300 0.008 0.000 1.086 290 M CB 0.053 32.658 32.600 0.007 0.000 1.465 290 M HN 0.691 nan 8.290 nan 0.000 0.506 291 G N 1.442 110.249 108.800 0.012 0.000 2.143 291 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.175 291 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.175 291 G C -0.297 174.614 174.900 0.018 0.000 1.004 291 G CA -0.210 44.899 45.100 0.014 0.000 0.671 291 G HN 0.437 nan 8.290 nan 0.000 0.512 292 L N 0.434 121.668 121.223 0.019 0.000 2.335 292 L HA 0.808 5.147 4.340 -0.002 0.000 0.268 292 L C 0.400 177.288 176.870 0.030 0.000 1.016 292 L CA -1.014 53.842 54.840 0.025 0.000 0.805 292 L CB 1.924 43.995 42.059 0.021 0.000 1.311 292 L HN 0.119 nan 8.230 nan 0.000 0.456 293 S N -0.065 115.662 115.700 0.045 0.000 2.473 293 S HA 0.426 4.895 4.470 -0.002 0.000 0.307 293 S C -0.435 174.214 174.600 0.083 0.000 1.094 293 S CA -0.652 57.579 58.200 0.052 0.000 1.070 293 S CB 1.911 65.140 63.200 0.047 0.000 1.019 293 S HN 0.227 nan 8.310 nan 0.000 0.480 294 V N 4.585 124.544 119.914 0.076 0.000 2.673 294 V HA -0.029 4.090 4.120 -0.002 0.000 0.303 294 V C 1.306 177.500 176.094 0.166 0.000 1.046 294 V CA 0.085 62.453 62.300 0.113 0.000 1.126 294 V CB 0.321 32.192 31.823 0.080 0.000 0.934 294 V HN 1.063 nan 8.190 nan 0.000 0.487 295 W N 4.280 125.585 121.300 0.008 0.000 2.354 295 W HA -0.078 4.581 4.660 -0.002 0.000 0.315 295 W C 1.337 177.871 176.519 0.024 0.000 1.206 295 W CA 0.894 58.250 57.345 0.017 0.000 1.290 295 W CB 0.033 29.506 29.460 0.021 0.000 1.152 295 W HN 0.673 nan 8.180 nan 0.000 0.489 296 A N 0.988 123.892 122.820 0.141 0.000 2.587 296 A HA 0.233 4.552 4.320 -0.002 0.000 0.235 296 A C 1.280 178.816 177.584 -0.080 0.000 1.044 296 A CA 0.795 52.843 52.037 0.019 0.000 0.754 296 A CB 0.254 19.306 19.000 0.088 0.000 0.968 296 A HN 0.526 nan 8.150 nan 0.000 0.509 297 A N 2.235 124.986 122.820 -0.116 0.000 2.070 297 A HA 0.284 4.603 4.320 -0.002 0.000 0.220 297 A C 1.278 178.827 177.584 -0.058 0.000 1.159 297 A CA 1.637 53.606 52.037 -0.113 0.000 0.656 297 A CB -0.541 18.397 19.000 -0.104 0.000 0.800 297 A HN 2.016 nan 8.150 nan 0.000 0.453 298 S N -2.529 113.153 115.700 -0.031 0.000 2.556 298 S HA 0.425 4.893 4.470 -0.002 0.000 0.271 298 S C -0.059 174.540 174.600 -0.001 0.000 1.135 298 S CA 0.064 58.254 58.200 -0.015 0.000 0.858 298 S CB 1.410 64.603 63.200 -0.012 0.000 1.114 298 S HN 0.129 nan 8.310 nan 0.000 0.468 299 D N 1.578 121.979 120.400 0.002 0.000 2.178 299 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 299 D C 2.042 178.345 176.300 0.006 0.000 0.980 299 D CA 1.962 55.967 54.000 0.007 0.000 0.842 299 D CB -0.038 40.765 40.800 0.005 0.000 0.948 299 D HN 0.620 nan 8.370 nan 0.000 0.472 300 S N -0.102 115.600 115.700 0.003 0.000 2.447 300 S HA -0.160 4.309 4.470 -0.002 0.000 0.233 300 S C 1.977 176.579 174.600 0.003 0.000 1.006 300 S CA 0.909 59.111 58.200 0.003 0.000 0.957 300 S CB -0.813 62.389 63.200 0.003 0.000 0.773 300 S HN 0.599 nan 8.310 nan 0.000 0.507 301 I N -1.229 119.345 120.570 0.008 0.000 3.956 301 I HA 0.565 4.734 4.170 -0.002 0.000 0.333 301 I C 0.694 176.818 176.117 0.011 0.000 1.302 301 I CA -0.682 60.625 61.300 0.012 0.000 1.122 301 I CB -0.154 37.860 38.000 0.023 0.000 1.013 301 I HN 0.215 nan 8.210 nan 0.000 0.405 302 A N 1.423 124.249 122.820 0.010 0.000 2.440 302 A HA 0.403 4.722 4.320 -0.002 0.000 0.251 302 A C 0.505 178.068 177.584 -0.035 0.000 1.089 302 A CA -0.021 52.027 52.037 0.018 0.000 0.779 302 A CB 0.327 19.347 19.000 0.033 0.000 1.022 302 A HN 0.411 nan 8.150 nan 0.000 0.492 303 S N 2.838 118.492 115.700 -0.076 0.000 2.549 303 S HA 0.305 4.774 4.470 -0.002 0.000 0.283 303 S C -1.162 173.366 174.600 -0.119 0.000 1.320 303 S CA -0.975 57.076 58.200 -0.249 0.000 1.058 303 S CB 0.486 63.310 63.200 -0.627 0.000 0.882 303 S HN 0.574 nan 8.310 nan 0.000 0.498 304 P HA 0.056 nan 4.420 nan 0.000 0.245 304 P C 0.803 178.168 177.300 0.108 0.000 1.212 304 P CA 0.646 63.745 63.100 -0.002 0.000 0.774 304 P CB -0.200 31.493 31.700 -0.012 0.000 0.999 305 T N -5.514 109.050 114.554 0.017 0.000 3.040 305 T HA 0.227 4.576 4.350 -0.002 0.000 0.266 305 T C 0.255 175.038 174.700 0.140 0.000 1.005 305 T CA -0.008 62.182 62.100 0.150 0.000 0.906 305 T CB -0.151 68.758 68.868 0.069 0.000 1.082 305 T HN -0.129 nan 8.240 nan 0.000 0.531 306 T N 1.523 116.140 114.554 0.104 0.000 3.291 306 T HA 0.431 4.779 4.350 -0.002 0.000 0.344 306 T C -1.308 173.426 174.700 0.057 0.000 1.293 306 T CA -0.567 61.541 62.100 0.013 0.000 1.108 306 T CB 2.027 70.998 68.868 0.171 0.000 1.231 306 T HN 0.079 nan 8.240 nan 0.000 0.474 307 T N 2.692 117.233 114.554 -0.021 0.000 2.758 307 T HA 0.692 5.040 4.350 -0.002 0.000 0.285 307 T C -0.039 174.657 174.700 -0.006 0.000 0.981 307 T CA -0.535 61.614 62.100 0.082 0.000 0.965 307 T CB 1.130 70.122 68.868 0.207 0.000 0.927 307 T HN 0.785 nan 8.240 nan 0.000 0.448 308 A N 3.378 126.221 122.820 0.038 0.000 2.276 308 A HA 0.711 5.030 4.320 -0.002 0.000 0.316 308 A C -0.337 177.285 177.584 0.063 0.000 1.229 308 A CA -0.594 51.438 52.037 -0.008 0.000 0.851 308 A CB 0.576 19.553 19.000 -0.038 0.000 1.165 308 A HN 0.680 nan 8.150 nan 0.000 0.513 309 V N 3.651 123.561 119.914 -0.007 0.000 2.409 309 V HA 0.360 4.479 4.120 -0.002 0.000 0.291 309 V C 0.563 176.698 176.094 0.069 0.000 1.020 309 V CA -0.726 61.597 62.300 0.038 0.000 0.848 309 V CB 1.343 33.142 31.823 -0.039 0.000 0.990 309 V HN 1.019 nan 8.190 nan 0.000 0.430 310 R N 2.921 123.543 120.500 0.203 0.000 2.522 310 R HA 0.160 4.499 4.340 -0.002 0.000 0.284 310 R C -0.088 176.292 176.300 0.133 0.000 1.032 310 R CA -0.054 56.214 56.100 0.281 0.000 1.049 310 R CB 0.473 30.997 30.300 0.374 0.000 0.956 310 R HN 0.752 nan 8.270 nan 0.000 0.422 311 T N 8.057 122.671 114.554 0.100 0.000 2.799 311 T HA 0.173 4.521 4.350 -0.002 0.000 0.296 311 T C -2.165 172.579 174.700 0.073 0.000 0.947 311 T CA -0.952 61.184 62.100 0.060 0.000 1.141 311 T CB 0.974 69.863 68.868 0.034 0.000 0.891 311 T HN 0.535 nan 8.240 nan 0.000 0.533 312 P HA 0.112 nan 4.420 nan 0.000 0.269 312 P C -0.164 177.163 177.300 0.045 0.000 1.215 312 P CA -0.451 62.679 63.100 0.050 0.000 0.780 312 P CB 0.423 32.147 31.700 0.041 0.000 0.898 313 D N 1.038 121.462 120.400 0.040 0.000 2.472 313 D HA 0.191 4.830 4.640 -0.002 0.000 0.237 313 D C 1.614 177.931 176.300 0.028 0.000 1.141 313 D CA 1.574 55.594 54.000 0.034 0.000 0.875 313 D CB 0.080 40.897 40.800 0.028 0.000 1.192 313 D HN 0.695 nan 8.370 nan 0.000 0.450 314 G N 0.741 109.556 108.800 0.025 0.000 2.179 314 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 314 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 314 G C 0.233 175.147 174.900 0.023 0.000 0.977 314 G CA 0.226 45.339 45.100 0.022 0.000 0.641 314 G HN 0.499 nan 8.290 nan 0.000 0.533 315 V N 1.635 121.565 119.914 0.027 0.000 2.394 315 V HA 0.462 4.581 4.120 -0.002 0.000 0.282 315 V C 0.003 176.112 176.094 0.025 0.000 1.031 315 V CA -0.822 61.495 62.300 0.028 0.000 0.881 315 V CB 1.805 33.648 31.823 0.034 0.000 0.982 315 V HN 0.327 nan 8.190 nan 0.000 0.451 316 D N 4.092 124.506 120.400 0.023 0.000 2.336 316 D HA 0.038 4.677 4.640 -0.002 0.000 0.249 316 D C 1.036 177.349 176.300 0.021 0.000 1.213 316 D CA -0.008 54.003 54.000 0.018 0.000 0.870 316 D CB 1.342 42.152 40.800 0.015 0.000 1.076 316 D HN 0.635 nan 8.370 nan 0.000 0.483 317 E N 4.199 124.408 120.200 0.015 0.000 2.106 317 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 317 E C 1.380 177.992 176.600 0.021 0.000 0.984 317 E CA 0.831 57.239 56.400 0.015 0.000 0.806 317 E CB 0.224 29.920 29.700 -0.006 0.000 0.750 317 E HN 0.561 nan 8.360 nan 0.000 0.458 318 K N 0.059 120.467 120.400 0.013 0.000 2.025 318 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 318 K C 2.105 178.717 176.600 0.019 0.000 1.049 318 K CA 1.103 57.398 56.287 0.013 0.000 0.933 318 K CB -0.171 32.331 32.500 0.004 0.000 0.714 318 K HN 0.063 nan 8.250 nan 0.000 0.438 319 A N 1.558 124.389 122.820 0.018 0.000 1.940 319 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 319 A C 2.068 179.671 177.584 0.032 0.000 1.176 319 A CA 1.439 53.487 52.037 0.018 0.000 0.631 319 A CB -0.636 18.373 19.000 0.015 0.000 0.814 319 A HN 0.419 nan 8.150 nan 0.000 0.446 320 L N -0.278 120.974 121.223 0.048 0.000 2.012 320 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 320 L C 2.530 179.462 176.870 0.105 0.000 1.073 320 L CA 2.158 57.045 54.840 0.078 0.000 0.748 320 L CB -0.427 41.682 42.059 0.082 0.000 0.891 320 L HN 0.353 nan 8.230 nan 0.000 0.431 321 R N -1.112 119.446 120.500 0.097 0.000 2.075 321 R HA -0.147 4.192 4.340 -0.002 0.000 0.232 321 R C 2.275 178.595 176.300 0.032 0.000 1.126 321 R CA 1.711 57.874 56.100 0.105 0.000 0.963 321 R CB -0.377 29.978 30.300 0.093 0.000 0.858 321 R HN 0.566 nan 8.270 nan 0.000 0.435 322 Q N 0.025 119.835 119.800 0.018 0.000 2.096 322 Q HA -0.156 4.182 4.340 -0.002 0.000 0.204 322 Q C 2.183 178.171 176.000 -0.020 0.000 0.982 322 Q CA 1.737 57.536 55.803 -0.007 0.000 0.850 322 Q CB -0.171 28.563 28.738 -0.006 0.000 0.901 322 Q HN 0.363 nan 8.270 nan 0.000 0.422 323 A N 1.028 123.847 122.820 -0.002 0.000 1.898 323 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 323 A C 2.317 179.870 177.584 -0.052 0.000 1.181 323 A CA 1.407 53.427 52.037 -0.028 0.000 0.620 323 A CB -0.749 18.255 19.000 0.006 0.000 0.819 323 A HN 0.391 nan 8.150 nan 0.000 0.442 324 A N -0.391 122.454 122.820 0.042 0.000 1.940 324 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 324 A C 2.279 179.828 177.584 -0.058 0.000 1.176 324 A CA 1.774 53.870 52.037 0.098 0.000 0.631 324 A CB -0.462 18.599 19.000 0.101 0.000 0.814 324 A HN 0.537 nan 8.150 nan 0.000 0.446 325 R N -0.782 119.649 120.500 -0.115 0.000 2.062 325 R HA 0.009 4.348 4.340 -0.002 0.000 0.229 325 R C 2.386 178.633 176.300 -0.089 0.000 1.128 325 R CA 1.192 57.202 56.100 -0.151 0.000 0.960 325 R CB -0.333 29.887 30.300 -0.132 0.000 0.855 325 R HN 0.442 nan 8.270 nan 0.000 0.432 326 A N 0.908 123.698 122.820 -0.051 0.000 1.930 326 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 326 A C 2.140 179.729 177.584 0.009 0.000 1.175 326 A CA 1.163 53.204 52.037 0.006 0.000 0.627 326 A CB -0.293 18.682 19.000 -0.041 0.000 0.815 326 A HN 0.297 nan 8.150 nan 0.000 0.443 327 R N -2.344 118.020 120.500 -0.227 0.000 2.075 327 R HA 0.001 4.340 4.340 -0.002 0.000 0.226 327 R C 1.112 177.193 176.300 -0.364 0.000 1.114 327 R CA 1.668 57.455 56.100 -0.521 0.000 0.972 327 R CB -0.189 29.388 30.300 -1.205 0.000 0.869 327 R HN 0.727 nan 8.270 nan 0.000 0.437 328 Y N -2.175 118.192 120.300 0.112 0.000 2.471 328 Y HA 0.327 4.875 4.550 -0.002 0.000 0.249 328 Y C 1.187 176.931 175.900 -0.260 0.000 1.116 328 Y CA -0.040 58.079 58.100 0.031 0.000 1.240 328 Y CB 1.508 39.964 38.460 -0.007 0.000 1.251 328 Y HN 0.197 nan 8.280 nan 0.000 0.527 329 G N 1.140 109.672 108.800 -0.446 0.000 2.143 329 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 329 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 329 G C -0.373 174.271 174.900 -0.427 0.000 0.991 329 G CA 0.237 44.835 45.100 -0.837 0.000 0.689 329 G HN 0.132 nan 8.290 nan 0.000 0.522 330 V N 0.726 120.452 119.914 -0.312 0.000 2.398 330 V HA 0.608 4.727 4.120 -0.002 0.000 0.286 330 V C 0.467 176.223 176.094 -0.564 0.000 1.026 330 V CA -0.816 61.252 62.300 -0.388 0.000 0.868 330 V CB 1.927 33.542 31.823 -0.346 0.000 0.982 330 V HN 0.267 nan 8.190 nan 0.000 0.443 331 V N 5.792 125.405 119.914 -0.503 0.000 2.394 331 V HA 0.545 4.664 4.120 -0.002 0.000 0.282 331 V C -0.455 175.393 176.094 -0.410 0.000 1.031 331 V CA -0.394 61.668 62.300 -0.397 0.000 0.881 331 V CB 1.077 32.777 31.823 -0.206 0.000 0.982 331 V HN 0.615 nan 8.190 nan 0.000 0.451 332 F N 1.022 120.947 119.950 -0.041 0.000 2.557 332 F HA 0.620 5.145 4.527 -0.002 0.000 0.336 332 F C 0.794 176.562 175.800 -0.053 0.000 1.058 332 F CA -1.052 56.919 58.000 -0.049 0.000 0.988 332 F CB 1.516 40.495 39.000 -0.035 0.000 1.275 332 F HN 0.334 nan 8.300 nan 0.000 0.488 333 S N 0.113 115.905 115.700 0.154 0.000 2.585 333 S HA 0.431 4.900 4.470 -0.002 0.000 0.277 333 S C -0.165 174.448 174.600 0.022 0.000 1.241 333 S CA -0.918 57.311 58.200 0.048 0.000 1.041 333 S CB 1.072 64.273 63.200 0.003 0.000 0.987 333 S HN 0.674 nan 8.310 nan 0.000 0.512 334 S N 2.142 117.840 115.700 -0.003 0.000 2.596 334 S HA 0.482 4.951 4.470 -0.002 0.000 0.260 334 S C 0.890 175.444 174.600 -0.077 0.000 1.336 334 S CA -0.501 57.677 58.200 -0.036 0.000 0.993 334 S CB -0.020 63.160 63.200 -0.033 0.000 0.923 334 S HN 0.838 nan 8.310 nan 0.000 0.567 335 G N 0.288 109.017 108.800 -0.119 0.000 2.583 335 G HA2 0.466 4.425 3.960 -0.002 0.000 0.275 335 G HA3 0.466 4.425 3.960 -0.002 0.000 0.275 335 G C -0.324 174.511 174.900 -0.109 0.000 1.342 335 G CA -0.806 44.203 45.100 -0.153 0.000 1.030 335 G HN 0.736 nan 8.290 nan 0.000 0.520 336 R N -1.382 119.048 120.500 -0.118 0.000 2.740 336 R HA 0.524 4.863 4.340 -0.002 0.000 0.273 336 R C 0.649 176.885 176.300 -0.106 0.000 0.998 336 R CA -0.006 56.026 56.100 -0.114 0.000 0.900 336 R CB 1.102 31.313 30.300 -0.148 0.000 1.223 336 R HN 1.200 nan 8.270 nan 0.000 0.466 337 G N 1.849 110.589 108.800 -0.099 0.000 2.685 337 G HA2 -0.486 3.473 3.960 -0.002 0.000 0.329 337 G HA3 -0.486 3.473 3.960 -0.002 0.000 0.329 337 G C 0.933 175.824 174.900 -0.016 0.000 1.271 337 G CA 1.196 46.257 45.100 -0.065 0.000 1.003 337 G HN 0.696 nan 8.290 nan 0.000 0.549 338 E N 0.392 120.627 120.200 0.059 0.000 2.209 338 E HA -0.063 4.285 4.350 -0.002 0.000 0.196 338 E C 2.626 179.266 176.600 0.066 0.000 0.993 338 E CA 2.701 59.153 56.400 0.087 0.000 0.819 338 E CB -0.531 29.274 29.700 0.175 0.000 0.745 338 E HN 0.892 nan 8.360 nan 0.000 0.477 339 T N -1.839 112.722 114.554 0.012 0.000 3.081 339 T HA 0.080 4.429 4.350 -0.002 0.000 0.250 339 T C 0.675 175.270 174.700 -0.175 0.000 1.100 339 T CA -0.241 61.769 62.100 -0.150 0.000 1.038 339 T CB -0.244 68.433 68.868 -0.319 0.000 0.962 339 T HN 0.110 nan 8.240 nan 0.000 0.516 340 L N 2.537 123.699 121.223 -0.102 0.000 2.584 340 L HA 0.463 4.802 4.340 -0.002 0.000 0.272 340 L C 1.367 178.195 176.870 -0.069 0.000 1.195 340 L CA 1.508 56.296 54.840 -0.087 0.000 0.920 340 L CB -0.415 41.606 42.059 -0.063 0.000 1.173 340 L HN 0.566 nan 8.230 nan 0.000 0.489 341 G N 3.348 112.106 108.800 -0.071 0.000 2.217 341 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.246 341 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.246 341 G C 1.130 176.002 174.900 -0.045 0.000 0.990 341 G CA 0.530 45.603 45.100 -0.044 0.000 0.627 341 G HN 0.638 nan 8.290 nan 0.000 0.522 342 K N -0.617 119.725 120.400 -0.097 0.000 2.335 342 K HA 0.456 4.775 4.320 -0.002 0.000 0.195 342 K C 0.655 177.149 176.600 -0.176 0.000 1.058 342 K CA 1.191 57.426 56.287 -0.086 0.000 0.988 342 K CB 0.367 32.804 32.500 -0.105 0.000 0.880 342 K HN 0.642 nan 8.250 nan 0.000 0.513 343 L N -3.058 117.991 121.223 -0.290 0.000 2.600 343 L HA 0.529 4.868 4.340 -0.002 0.000 0.257 343 L C -0.925 175.827 176.870 -0.196 0.000 1.048 343 L CA -0.803 53.865 54.840 -0.287 0.000 0.869 343 L CB 1.664 43.351 42.059 -0.619 0.000 1.482 343 L HN -0.310 nan 8.230 nan 0.000 0.408 344 T N 0.059 114.522 114.554 -0.151 0.000 2.856 344 T HA 0.715 5.063 4.350 -0.002 0.000 0.283 344 T C -0.519 174.078 174.700 -0.171 0.000 1.008 344 T CA -0.603 61.419 62.100 -0.130 0.000 0.997 344 T CB 1.462 70.260 68.868 -0.117 0.000 0.992 344 T HN 0.573 nan 8.240 nan 0.000 0.454 345 R N 1.798 122.214 120.500 -0.140 0.000 2.437 345 R HA 0.564 4.902 4.340 -0.002 0.000 0.310 345 R C -1.100 175.111 176.300 -0.149 0.000 0.955 345 R CA -0.812 55.204 56.100 -0.140 0.000 0.851 345 R CB 1.349 31.589 30.300 -0.100 0.000 1.161 345 R HN 0.439 nan 8.270 nan 0.000 0.446 346 I N 1.975 122.407 120.570 -0.230 0.000 2.328 346 I HA 0.267 4.436 4.170 -0.002 0.000 0.287 346 I C 0.882 176.762 176.117 -0.394 0.000 1.012 346 I CA -0.147 61.014 61.300 -0.232 0.000 1.195 346 I CB 1.756 39.588 38.000 -0.280 0.000 1.350 346 I HN 0.623 nan 8.210 nan 0.000 0.464 347 G N 4.746 113.392 108.800 -0.256 0.000 2.503 347 G HA2 0.339 4.298 3.960 -0.002 0.000 0.257 347 G HA3 0.339 4.298 3.960 -0.002 0.000 0.257 347 G C -0.394 174.234 174.900 -0.452 0.000 1.214 347 G CA -0.330 44.591 45.100 -0.299 0.000 0.839 347 G HN 0.635 nan 8.290 nan 0.000 0.559 348 H N 1.429 120.537 119.070 0.063 0.000 2.675 348 H HA 0.351 4.906 4.556 -0.002 0.000 0.258 348 H C -0.457 174.923 175.328 0.086 0.000 1.271 348 H CA -0.270 55.805 56.048 0.044 0.000 1.462 348 H CB 0.593 30.387 29.762 0.054 0.000 1.467 348 H HN 0.297 nan 8.280 nan 0.000 0.501 349 M N 0.981 120.636 119.600 0.092 0.000 2.213 349 M HA 0.362 4.841 4.480 -0.002 0.000 0.286 349 M C 0.852 177.177 176.300 0.042 0.000 1.008 349 M CA -0.258 55.136 55.300 0.157 0.000 0.937 349 M CB 2.723 35.373 32.600 0.084 0.000 1.600 349 M HN 0.766 nan 8.290 nan 0.000 0.450 350 G N 4.147 113.071 108.800 0.206 0.000 2.665 350 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.326 350 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.326 350 G C -1.545 173.257 174.900 -0.165 0.000 1.231 350 G CA 0.462 45.591 45.100 0.050 0.000 0.992 350 G HN 0.523 nan 8.290 nan 0.000 0.549 351 P HA -0.013 nan 4.420 nan 0.000 0.223 351 P C 1.729 178.979 177.300 -0.083 0.000 1.151 351 P CA 2.867 65.778 63.100 -0.315 0.000 0.787 351 P CB -0.402 30.981 31.700 -0.528 0.000 0.788 352 T N -3.714 110.747 114.554 -0.154 0.000 3.129 352 T HA 0.306 4.654 4.350 -0.002 0.000 0.251 352 T C 1.164 175.922 174.700 0.097 0.000 1.117 352 T CA 0.024 62.058 62.100 -0.111 0.000 1.034 352 T CB -0.669 68.077 68.868 -0.204 0.000 0.968 352 T HN 0.015 nan 8.240 nan 0.000 0.526 353 A N 2.027 124.834 122.820 -0.022 0.000 3.168 353 A HA 0.480 4.799 4.320 -0.002 0.000 0.260 353 A C 0.090 177.655 177.584 -0.031 0.000 1.598 353 A CA -0.605 51.351 52.037 -0.135 0.000 1.285 353 A CB -0.147 18.387 19.000 -0.777 0.000 1.149 353 A HN 0.443 nan 8.150 nan 0.000 0.630 354 Q N 0.190 120.063 119.800 0.122 0.000 2.304 354 Q HA 0.267 4.606 4.340 -0.002 0.000 0.270 354 Q C -2.399 173.595 176.000 -0.009 0.000 1.035 354 Q CA -1.909 53.917 55.803 0.039 0.000 0.781 354 Q CB 2.098 30.841 28.738 0.007 0.000 1.261 354 Q HN 0.148 nan 8.270 nan 0.000 0.444 355 P HA -0.161 nan 4.420 nan 0.000 0.216 355 P C 1.357 178.612 177.300 -0.074 0.000 1.150 355 P CA 0.840 63.905 63.100 -0.058 0.000 0.843 355 P CB 0.260 31.924 31.700 -0.059 0.000 0.787 356 I N -1.793 118.679 120.570 -0.163 0.000 2.423 356 I HA -0.251 3.917 4.170 -0.002 0.000 0.254 356 I C 1.833 177.851 176.117 -0.166 0.000 1.151 356 I CA 1.523 62.698 61.300 -0.208 0.000 1.421 356 I CB -0.741 37.074 38.000 -0.307 0.000 1.079 356 I HN -0.001 nan 8.210 nan 0.000 0.431 357 Y N -0.375 119.938 120.300 0.021 0.000 2.373 357 Y HA -0.063 4.485 4.550 -0.002 0.000 0.293 357 Y C 2.454 178.402 175.900 0.079 0.000 1.129 357 Y CA 0.485 58.614 58.100 0.048 0.000 1.226 357 Y CB -0.465 38.028 38.460 0.055 0.000 1.000 357 Y HN 0.211 nan 8.280 nan 0.000 0.549 358 A N 0.531 123.462 122.820 0.185 0.000 1.902 358 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 358 A C 2.056 179.697 177.584 0.096 0.000 1.181 358 A CA 1.467 53.583 52.037 0.132 0.000 0.623 358 A CB -0.661 18.351 19.000 0.020 0.000 0.818 358 A HN 0.349 nan 8.150 nan 0.000 0.443 359 I N 0.063 120.666 120.570 0.055 0.000 2.179 359 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 359 I C 2.953 179.104 176.117 0.055 0.000 1.088 359 I CA 1.487 62.806 61.300 0.032 0.000 1.357 359 I CB -1.703 36.295 38.000 -0.002 0.000 1.051 359 I HN 0.366 nan 8.210 nan 0.000 0.409 360 A N 0.962 123.837 122.820 0.093 0.000 1.877 360 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 360 A C 2.600 180.270 177.584 0.144 0.000 1.186 360 A CA 2.217 54.319 52.037 0.109 0.000 0.620 360 A CB -0.915 18.195 19.000 0.182 0.000 0.822 360 A HN 0.418 nan 8.150 nan 0.000 0.443 361 A N -0.320 122.635 122.820 0.224 0.000 1.883 361 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 361 A C 2.200 179.924 177.584 0.234 0.000 1.186 361 A CA 1.638 53.884 52.037 0.349 0.000 0.624 361 A CB -0.680 18.519 19.000 0.332 0.000 0.822 361 A HN 0.482 nan 8.150 nan 0.000 0.444 362 L N -0.794 120.494 121.223 0.109 0.000 2.083 362 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 362 L C 2.805 179.690 176.870 0.025 0.000 1.083 362 L CA 1.778 56.645 54.840 0.045 0.000 0.752 362 L CB -0.736 41.338 42.059 0.025 0.000 0.899 362 L HN 0.381 nan 8.230 nan 0.000 0.433 363 T N -0.378 114.176 114.554 0.000 0.000 2.777 363 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 363 T C 1.985 176.564 174.700 -0.202 0.000 1.040 363 T CA 1.243 63.287 62.100 -0.094 0.000 1.141 363 T CB -0.203 68.597 68.868 -0.112 0.000 0.868 363 T HN 0.435 nan 8.240 nan 0.000 0.444 364 A N 1.121 123.871 122.820 -0.117 0.000 1.898 364 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 364 A C 2.234 179.937 177.584 0.199 0.000 1.181 364 A CA 1.113 53.095 52.037 -0.093 0.000 0.620 364 A CB -0.773 18.299 19.000 0.120 0.000 0.819 364 A HN 0.382 nan 8.150 nan 0.000 0.442 365 L N 0.087 121.479 121.223 0.282 0.000 1.994 365 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 365 L C 2.485 179.424 176.870 0.116 0.000 1.071 365 L CA 2.397 57.366 54.840 0.214 0.000 0.745 365 L CB -1.187 40.868 42.059 -0.006 0.000 0.892 365 L HN 0.317 nan 8.230 nan 0.000 0.431 366 G N -0.987 107.845 108.800 0.053 0.000 2.491 366 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 366 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 366 G C 1.537 176.472 174.900 0.059 0.000 1.180 366 G CA 0.823 45.944 45.100 0.034 0.000 0.774 366 G HN 0.630 nan 8.290 nan 0.000 0.562 367 G N 1.096 109.911 108.800 0.025 0.000 2.476 367 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.218 367 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.218 367 G C 2.079 177.157 174.900 0.297 0.000 1.164 367 G CA 1.795 46.973 45.100 0.130 0.000 0.768 367 G HN 0.768 nan 8.290 nan 0.000 0.560 368 A N 0.098 123.127 122.820 0.348 0.000 1.930 368 A HA 0.104 4.423 4.320 -0.002 0.000 0.217 368 A C 2.444 180.120 177.584 0.153 0.000 1.175 368 A CA 1.789 53.981 52.037 0.258 0.000 0.627 368 A CB -0.307 18.850 19.000 0.263 0.000 0.815 368 A HN 0.302 nan 8.150 nan 0.000 0.443 369 M N 0.097 119.774 119.600 0.129 0.000 2.117 369 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 369 M C 1.693 178.038 176.300 0.075 0.000 1.065 369 M CA 1.482 56.833 55.300 0.085 0.000 1.114 369 M CB -1.606 31.033 32.600 0.066 0.000 1.361 369 M HN 0.560 nan 8.290 nan 0.000 0.408 370 N N -0.117 118.633 118.700 0.083 0.000 2.331 370 N HA -0.018 4.721 4.740 -0.002 0.000 0.180 370 N C 1.672 177.224 175.510 0.070 0.000 1.019 370 N CA 0.777 53.868 53.050 0.069 0.000 0.881 370 N CB 0.053 38.580 38.487 0.067 0.000 0.972 370 N HN 0.293 nan 8.380 nan 0.000 0.435 371 A N 1.151 124.024 122.820 0.089 0.000 1.972 371 A HA 0.015 4.333 4.320 -0.002 0.000 0.219 371 A C 2.071 179.685 177.584 0.051 0.000 1.169 371 A CA 1.494 53.574 52.037 0.070 0.000 0.635 371 A CB -0.364 18.682 19.000 0.077 0.000 0.810 371 A HN 0.322 nan 8.150 nan 0.000 0.446 372 A N -1.997 120.856 122.820 0.054 0.000 2.278 372 A HA 0.438 4.757 4.320 -0.002 0.000 0.212 372 A C 1.636 179.241 177.584 0.036 0.000 1.213 372 A CA 1.101 53.163 52.037 0.042 0.000 0.840 372 A CB -0.828 18.199 19.000 0.045 0.000 0.866 372 A HN 1.809 nan 8.150 nan 0.000 0.489 373 G N -0.978 107.844 108.800 0.037 0.000 2.179 373 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.220 373 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.220 373 G C 0.382 175.301 174.900 0.030 0.000 0.990 373 G CA -0.029 45.089 45.100 0.031 0.000 0.646 373 G HN 0.437 nan 8.290 nan 0.000 0.517 374 R N 0.235 120.756 120.500 0.035 0.000 2.822 374 R HA 0.551 4.890 4.340 -0.002 0.000 0.277 374 R C 0.471 176.790 176.300 0.031 0.000 1.102 374 R CA -0.009 56.110 56.100 0.033 0.000 1.207 374 R CB 0.002 30.323 30.300 0.036 0.000 1.139 374 R HN 0.367 nan 8.270 nan 0.000 0.557 375 K N 1.126 121.542 120.400 0.027 0.000 3.146 375 K HA 0.239 4.558 4.320 -0.002 0.000 0.168 375 K C -0.879 175.734 176.600 0.022 0.000 1.075 375 K CA -0.423 55.879 56.287 0.024 0.000 0.843 375 K CB 0.635 33.147 32.500 0.020 0.000 1.002 375 K HN 0.013 nan 8.250 nan 0.000 0.597 376 L N 1.406 122.644 121.223 0.024 0.000 2.426 376 L HA 0.189 4.527 4.340 -0.002 0.000 0.271 376 L C 0.709 177.589 176.870 0.016 0.000 1.169 376 L CA 0.181 55.034 54.840 0.021 0.000 0.836 376 L CB 0.690 42.763 42.059 0.023 0.000 1.112 376 L HN 0.436 nan 8.230 nan 0.000 0.465 377 A N 5.176 128.004 122.820 0.013 0.000 2.990 377 A HA 0.270 4.589 4.320 -0.002 0.000 0.282 377 A C 1.409 178.997 177.584 0.007 0.000 1.688 377 A CA -0.167 51.876 52.037 0.009 0.000 1.391 377 A CB -0.937 18.068 19.000 0.008 0.000 1.112 377 A HN 0.803 nan 8.150 nan 0.000 0.588 378 I N 1.193 121.766 120.570 0.006 0.000 2.179 378 I HA -0.211 3.957 4.170 -0.002 0.000 0.242 378 I C 2.720 178.835 176.117 -0.004 0.000 1.088 378 I CA 1.529 62.829 61.300 -0.000 0.000 1.357 378 I CB -0.368 37.628 38.000 -0.006 0.000 1.051 378 I HN 0.595 nan 8.210 nan 0.000 0.409 379 G N 1.103 109.902 108.800 -0.002 0.000 2.476 379 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 379 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 379 G C 1.738 176.636 174.900 -0.002 0.000 1.164 379 G CA 0.724 45.822 45.100 -0.003 0.000 0.768 379 G HN 0.295 nan 8.290 nan 0.000 0.560 380 K N 0.353 120.753 120.400 -0.000 0.000 2.063 380 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 380 K C 2.780 179.380 176.600 -0.001 0.000 1.048 380 K CA 1.039 57.326 56.287 0.000 0.000 0.928 380 K CB -0.560 31.941 32.500 0.002 0.000 0.713 380 K HN 0.301 nan 8.250 nan 0.000 0.442 381 G N 2.141 110.941 108.800 -0.000 0.000 2.459 381 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.217 381 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.217 381 G C 1.468 176.366 174.900 -0.003 0.000 1.183 381 G CA 0.587 45.687 45.100 -0.000 0.000 0.776 381 G HN 0.067 nan 8.290 nan 0.000 0.552 382 I N 1.360 121.928 120.570 -0.005 0.000 2.208 382 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 382 I C 2.608 178.721 176.117 -0.008 0.000 1.097 382 I CA 1.185 62.481 61.300 -0.007 0.000 1.363 382 I CB -1.308 36.687 38.000 -0.009 0.000 1.051 382 I HN 0.365 nan 8.210 nan 0.000 0.413 383 E N 0.683 120.879 120.200 -0.006 0.000 2.110 383 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 383 E C 2.321 178.917 176.600 -0.007 0.000 0.988 383 E CA 1.331 57.727 56.400 -0.007 0.000 0.804 383 E CB -0.103 29.594 29.700 -0.005 0.000 0.745 383 E HN 0.507 nan 8.360 nan 0.000 0.458 384 A N 1.380 124.197 122.820 -0.006 0.000 1.930 384 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 384 A C 2.359 179.938 177.584 -0.009 0.000 1.175 384 A CA 1.516 53.550 52.037 -0.006 0.000 0.627 384 A CB -0.486 18.512 19.000 -0.003 0.000 0.815 384 A HN 0.286 nan 8.150 nan 0.000 0.443 385 A N -0.476 122.338 122.820 -0.010 0.000 1.873 385 A HA -0.005 4.314 4.320 -0.002 0.000 0.215 385 A C 2.126 179.699 177.584 -0.018 0.000 1.186 385 A CA 1.651 53.679 52.037 -0.014 0.000 0.616 385 A CB -0.636 18.357 19.000 -0.012 0.000 0.823 385 A HN 0.628 nan 8.150 nan 0.000 0.442 386 L N -0.153 121.060 121.223 -0.016 0.000 2.046 386 L HA -0.078 4.260 4.340 -0.002 0.000 0.208 386 L C 2.693 179.553 176.870 -0.015 0.000 1.077 386 L CA 2.118 56.948 54.840 -0.017 0.000 0.747 386 L CB -0.704 41.346 42.059 -0.016 0.000 0.896 386 L HN 0.355 nan 8.230 nan 0.000 0.432 387 A N -1.165 121.647 122.820 -0.012 0.000 1.908 387 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 387 A C 2.293 179.870 177.584 -0.012 0.000 1.181 387 A CA 2.092 54.123 52.037 -0.011 0.000 0.627 387 A CB -1.180 17.815 19.000 -0.008 0.000 0.818 387 A HN 0.308 nan 8.150 nan 0.000 0.445 388 V N 0.012 119.918 119.914 -0.013 0.000 2.332 388 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 388 V C 2.414 178.498 176.094 -0.017 0.000 1.055 388 V CA 2.174 64.465 62.300 -0.015 0.000 1.038 388 V CB -0.629 31.183 31.823 -0.019 0.000 0.651 388 V HN 0.587 nan 8.190 nan 0.000 0.450 389 I N -0.114 120.443 120.570 -0.020 0.000 2.202 389 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 389 I C 2.254 178.360 176.117 -0.018 0.000 1.091 389 I CA 1.548 62.834 61.300 -0.023 0.000 1.368 389 I CB -0.518 37.465 38.000 -0.029 0.000 1.058 389 I HN 0.288 nan 8.210 nan 0.000 0.410 390 D N 1.193 121.583 120.400 -0.017 0.000 2.178 390 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 390 D C 2.208 178.502 176.300 -0.011 0.000 0.980 390 D CA 1.493 55.484 54.000 -0.014 0.000 0.842 390 D CB -0.199 40.593 40.800 -0.013 0.000 0.948 390 D HN 0.365 nan 8.370 nan 0.000 0.472 391 A N 0.488 123.302 122.820 -0.010 0.000 2.015 391 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 391 A C 1.873 179.454 177.584 -0.006 0.000 1.163 391 A CA 1.634 53.666 52.037 -0.007 0.000 0.646 391 A CB -0.338 18.658 19.000 -0.006 0.000 0.806 391 A HN 0.118 nan 8.150 nan 0.000 0.448 392 D N -0.984 119.412 120.400 -0.007 0.000 2.333 392 D HA 0.340 4.979 4.640 -0.002 0.000 0.208 392 D C 1.121 177.417 176.300 -0.007 0.000 0.984 392 D CA 0.621 54.617 54.000 -0.005 0.000 0.873 392 D CB -0.086 40.711 40.800 -0.005 0.000 0.935 392 D HN 0.461 nan 8.370 nan 0.000 0.521 393 A N 0.000 122.814 122.820 -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 52.030 52.037 -0.011 0.000 0.836 393 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486