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 2z9x_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 0.000 176.189 176.300 -0.185 0.000 1.140 2 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 2 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 3 R N 1.563 121.919 120.500 -0.240 0.000 2.604 3 R HA 0.494 4.832 4.340 -0.002 0.000 0.281 3 R C -2.221 173.914 176.300 -0.276 0.000 1.020 3 R CA -0.538 55.444 56.100 -0.196 0.000 0.899 3 R CB 1.667 31.902 30.300 -0.109 0.000 1.205 3 R HN 0.839 nan 8.270 nan 0.000 0.450 4 Y N 2.755 123.014 120.300 -0.070 0.000 2.365 4 Y HA 0.264 4.813 4.550 -0.002 0.000 0.340 4 Y C -1.452 174.417 175.900 -0.050 0.000 1.016 4 Y CA -1.776 56.293 58.100 -0.051 0.000 1.196 4 Y CB 0.442 38.871 38.460 -0.050 0.000 1.167 4 Y HN 0.272 nan 8.280 nan 0.000 0.509 5 P HA 0.074 nan 4.420 nan 0.000 0.271 5 P C 0.197 177.531 177.300 0.057 0.000 1.216 5 P CA -0.162 62.945 63.100 0.013 0.000 0.776 5 P CB 0.928 32.618 31.700 -0.017 0.000 0.881 6 E N 0.753 120.974 120.200 0.034 0.000 2.160 6 E HA -0.235 4.114 4.350 -0.002 0.000 0.195 6 E C 1.093 177.832 176.600 0.232 0.000 0.991 6 E CA 1.270 57.737 56.400 0.111 0.000 0.810 6 E CB -0.249 29.524 29.700 0.122 0.000 0.742 6 E HN 0.559 nan 8.360 nan 0.000 0.466 7 H N -0.284 118.792 119.070 0.009 0.000 2.502 7 H HA 0.218 4.772 4.556 -0.002 0.000 0.283 7 H C 0.473 175.807 175.328 0.010 0.000 1.015 7 H CA 0.536 56.587 56.048 0.006 0.000 1.298 7 H CB -0.133 29.631 29.762 0.003 0.000 1.411 7 H HN 0.075 nan 8.280 nan 0.000 0.556 8 A N 0.517 123.421 122.820 0.139 0.000 2.279 8 A HA 0.269 4.588 4.320 -0.002 0.000 0.303 8 A C -0.180 177.447 177.584 0.072 0.000 1.108 8 A CA -0.627 51.465 52.037 0.093 0.000 0.830 8 A CB 0.463 19.517 19.000 0.091 0.000 1.106 8 A HN 0.115 nan 8.150 nan 0.000 0.493 9 D N 1.520 121.949 120.400 0.050 0.000 2.419 9 D HA 0.327 4.966 4.640 -0.002 0.000 0.236 9 D C -1.613 174.691 176.300 0.006 0.000 1.165 9 D CA -0.015 53.996 54.000 0.020 0.000 0.882 9 D CB 0.389 41.197 40.800 0.012 0.000 1.201 9 D HN 0.396 nan 8.370 nan 0.000 0.443 10 P HA 0.119 nan 4.420 nan 0.000 0.282 10 P C 0.274 177.485 177.300 -0.149 0.000 1.287 10 P CA -0.490 62.525 63.100 -0.140 0.000 0.792 10 P CB 0.925 32.529 31.700 -0.160 0.000 1.163 11 V N -0.726 119.038 119.914 -0.250 0.000 2.426 11 V HA 0.093 4.212 4.120 -0.002 0.000 0.242 11 V C 1.156 177.180 176.094 -0.117 0.000 1.036 11 V CA 1.195 63.398 62.300 -0.162 0.000 1.044 11 V CB -0.401 31.301 31.823 -0.202 0.000 0.688 11 V HN 0.367 nan 8.190 nan 0.000 0.462 12 I N -0.189 120.286 120.570 -0.158 0.000 2.534 12 I HA 0.342 4.511 4.170 -0.002 0.000 0.288 12 I C -0.814 175.185 176.117 -0.197 0.000 1.077 12 I CA -0.158 61.052 61.300 -0.150 0.000 1.051 12 I CB 2.184 40.129 38.000 -0.093 0.000 1.234 12 I HN -0.057 nan 8.210 nan 0.000 0.425 13 T N 7.202 121.638 114.554 -0.197 0.000 2.743 13 T HA 0.509 4.858 4.350 -0.002 0.000 0.292 13 T C 0.246 174.837 174.700 -0.182 0.000 0.972 13 T CA -0.255 61.738 62.100 -0.178 0.000 0.967 13 T CB 0.703 69.487 68.868 -0.140 0.000 0.926 13 T HN 0.374 nan 8.240 nan 0.000 0.459 14 L N 4.064 125.215 121.223 -0.120 0.000 2.960 14 L HA 0.260 4.599 4.340 -0.002 0.000 0.274 14 L C 1.053 177.943 176.870 0.034 0.000 1.327 14 L CA -0.639 54.178 54.840 -0.038 0.000 0.860 14 L CB -0.037 42.081 42.059 0.098 0.000 1.239 14 L HN 0.694 nan 8.230 nan 0.000 0.551 15 T N -3.178 111.359 114.554 -0.027 0.000 2.862 15 T HA 0.589 4.938 4.350 -0.002 0.000 0.276 15 T C 0.828 175.499 174.700 -0.048 0.000 0.974 15 T CA -0.114 61.977 62.100 -0.015 0.000 0.966 15 T CB 2.472 71.323 68.868 -0.029 0.000 1.072 15 T HN 0.171 nan 8.240 nan 0.000 0.538 16 A N -0.465 122.328 122.820 -0.045 0.000 2.535 16 A HA 0.728 5.047 4.320 -0.002 0.000 0.273 16 A C 0.911 178.462 177.584 -0.056 0.000 1.267 16 A CA -0.002 52.003 52.037 -0.054 0.000 0.940 16 A CB -0.609 18.355 19.000 -0.060 0.000 1.101 16 A HN 1.930 nan 8.150 nan 0.000 0.521 17 G N 1.003 109.774 108.800 -0.048 0.000 2.952 17 G HA2 0.289 4.248 3.960 -0.002 0.000 0.431 17 G HA3 0.289 4.248 3.960 -0.002 0.000 0.431 17 G C -2.733 172.148 174.900 -0.033 0.000 1.325 17 G CA -0.555 44.516 45.100 -0.047 0.000 1.146 17 G HN 0.195 nan 8.290 nan 0.000 0.581 18 P HA 0.637 nan 4.420 nan 0.000 0.271 18 P C 0.315 177.587 177.300 -0.047 0.000 1.244 18 P CA -0.231 62.848 63.100 -0.035 0.000 0.793 18 P CB 1.206 32.889 31.700 -0.028 0.000 0.984 19 V N -2.890 116.990 119.914 -0.056 0.000 3.130 19 V HA 0.518 4.636 4.120 -0.002 0.000 0.310 19 V C -0.263 175.775 176.094 -0.093 0.000 1.158 19 V CA -1.276 60.976 62.300 -0.081 0.000 1.029 19 V CB 1.485 33.255 31.823 -0.087 0.000 1.057 19 V HN 0.381 nan 8.190 nan 0.000 0.436 20 N N 1.325 119.952 118.700 -0.122 0.000 2.454 20 N HA 0.540 5.279 4.740 -0.002 0.000 0.254 20 N C 0.173 175.593 175.510 -0.150 0.000 1.228 20 N CA 0.743 53.719 53.050 -0.122 0.000 0.900 20 N CB 1.001 39.404 38.487 -0.139 0.000 1.089 20 N HN 1.195 nan 8.380 nan 0.000 0.449 21 A N 2.096 124.857 122.820 -0.099 0.000 2.304 21 A HA 0.291 4.609 4.320 -0.002 0.000 0.271 21 A C -0.724 176.806 177.584 -0.090 0.000 1.091 21 A CA -0.333 51.654 52.037 -0.083 0.000 0.812 21 A CB 0.056 19.061 19.000 0.008 0.000 1.056 21 A HN 0.635 nan 8.150 nan 0.000 0.489 22 Y N 1.188 121.507 120.300 0.032 0.000 2.702 22 Y HA 0.110 4.659 4.550 -0.002 0.000 0.336 22 Y C -1.291 174.629 175.900 0.033 0.000 1.235 22 Y CA -0.545 57.577 58.100 0.038 0.000 1.492 22 Y CB 0.011 38.501 38.460 0.050 0.000 1.308 22 Y HN 0.543 nan 8.280 nan 0.000 0.589 23 P HA -0.212 nan 4.420 nan 0.000 0.216 23 P C 1.252 178.621 177.300 0.114 0.000 1.150 23 P CA 1.719 64.893 63.100 0.124 0.000 0.837 23 P CB 0.251 32.015 31.700 0.107 0.000 0.786 24 E N -0.486 119.790 120.200 0.126 0.000 2.150 24 E HA -0.122 4.226 4.350 -0.002 0.000 0.193 24 E C 1.757 178.412 176.600 0.091 0.000 0.985 24 E CA 0.797 57.247 56.400 0.084 0.000 0.814 24 E CB -0.263 29.465 29.700 0.048 0.000 0.752 24 E HN -0.042 nan 8.360 nan 0.000 0.466 25 V N 1.074 121.068 119.914 0.132 0.000 2.358 25 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 25 V C 2.348 178.497 176.094 0.091 0.000 1.047 25 V CA 1.337 63.708 62.300 0.120 0.000 1.035 25 V CB -0.382 31.541 31.823 0.166 0.000 0.658 25 V HN 0.350 nan 8.190 nan 0.000 0.452 26 L N -0.455 120.820 121.223 0.087 0.000 2.079 26 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 26 L C 2.761 179.665 176.870 0.057 0.000 1.081 26 L CA 1.697 56.574 54.840 0.063 0.000 0.752 26 L CB -0.579 41.512 42.059 0.054 0.000 0.896 26 L HN 0.276 nan 8.230 nan 0.000 0.433 27 R N -0.339 120.197 120.500 0.060 0.000 2.115 27 R HA -0.039 4.299 4.340 -0.002 0.000 0.226 27 R C 2.405 178.738 176.300 0.055 0.000 1.100 27 R CA 0.957 57.088 56.100 0.052 0.000 0.980 27 R CB -0.583 29.746 30.300 0.049 0.000 0.875 27 R HN 0.395 nan 8.270 nan 0.000 0.445 28 G N 1.565 110.402 108.800 0.061 0.000 2.442 28 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 28 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 28 G C 1.427 176.369 174.900 0.069 0.000 1.141 28 G CA 0.472 45.611 45.100 0.065 0.000 0.763 28 G HN 0.142 nan 8.290 nan 0.000 0.554 29 L N 0.727 121.989 121.223 0.066 0.000 2.191 29 L HA -0.001 4.338 4.340 -0.002 0.000 0.212 29 L C 2.848 179.752 176.870 0.057 0.000 1.103 29 L CA 0.781 55.659 54.840 0.063 0.000 0.769 29 L CB -0.312 41.779 42.059 0.055 0.000 0.908 29 L HN 0.330 nan 8.230 nan 0.000 0.438 30 G N -0.512 108.320 108.800 0.053 0.000 2.920 30 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.208 30 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.208 30 G C 0.729 175.658 174.900 0.050 0.000 1.159 30 G CA -0.426 44.702 45.100 0.046 0.000 0.784 30 G HN 0.221 nan 8.290 nan 0.000 0.535 31 R N 1.210 121.747 120.500 0.060 0.000 2.679 31 R HA 0.225 4.563 4.340 -0.002 0.000 0.268 31 R C 0.754 177.091 176.300 0.063 0.000 1.044 31 R CA 0.291 56.431 56.100 0.066 0.000 1.105 31 R CB 0.170 30.520 30.300 0.084 0.000 0.989 31 R HN 0.246 nan 8.270 nan 0.000 0.447 32 T N -1.198 113.392 114.554 0.060 0.000 2.946 32 T HA 0.058 4.407 4.350 -0.002 0.000 0.311 32 T C 0.466 175.200 174.700 0.057 0.000 1.063 32 T CA -0.804 61.327 62.100 0.052 0.000 1.139 32 T CB 0.540 69.438 68.868 0.051 0.000 0.994 32 T HN 0.177 nan 8.240 nan 0.000 0.547 33 V N 4.993 124.928 119.914 0.035 0.000 2.405 33 V HA 0.200 4.319 4.120 -0.002 0.000 0.264 33 V C 0.703 176.798 176.094 0.002 0.000 1.048 33 V CA -0.446 61.858 62.300 0.007 0.000 0.966 33 V CB -0.381 31.435 31.823 -0.010 0.000 1.015 33 V HN 0.733 nan 8.190 nan 0.000 0.477 34 L N 4.535 125.754 121.223 -0.006 0.000 2.439 34 L HA 0.379 4.718 4.340 -0.002 0.000 0.261 34 L C 0.276 177.132 176.870 -0.023 0.000 1.153 34 L CA -0.582 54.277 54.840 0.031 0.000 0.808 34 L CB 0.517 42.651 42.059 0.125 0.000 1.126 34 L HN 0.556 nan 8.230 nan 0.000 0.460 35 Y N 1.798 122.057 120.300 -0.069 0.000 2.712 35 Y HA -0.166 4.383 4.550 -0.002 0.000 0.333 35 Y C 1.352 177.169 175.900 -0.138 0.000 1.225 35 Y CA -0.628 57.437 58.100 -0.058 0.000 1.499 35 Y CB 0.786 39.271 38.460 0.042 0.000 1.288 35 Y HN 0.784 nan 8.280 nan 0.000 0.575 36 D N 3.617 123.774 120.400 -0.403 0.000 2.264 36 D HA -0.250 4.389 4.640 -0.002 0.000 0.208 36 D C 0.629 176.664 176.300 -0.442 0.000 0.966 36 D CA 1.354 54.985 54.000 -0.614 0.000 0.864 36 D CB -0.495 39.841 40.800 -0.772 0.000 0.933 36 D HN 0.683 nan 8.370 nan 0.000 0.499 37 Y N 0.585 120.456 120.300 -0.716 0.000 2.468 37 Y HA 0.136 4.685 4.550 -0.002 0.000 0.268 37 Y C 0.732 176.528 175.900 -0.175 0.000 1.177 37 Y CA -0.656 57.157 58.100 -0.479 0.000 1.265 37 Y CB 0.017 38.096 38.460 -0.635 0.000 1.103 37 Y HN -0.095 nan 8.280 nan 0.000 0.522 38 D N 2.619 123.065 120.400 0.076 0.000 2.458 38 D HA -0.034 4.605 4.640 -0.002 0.000 0.243 38 D C -1.549 174.863 176.300 0.187 0.000 1.146 38 D CA -1.165 52.978 54.000 0.237 0.000 0.877 38 D CB 1.568 42.531 40.800 0.271 0.000 1.176 38 D HN 0.095 nan 8.370 nan 0.000 0.461 39 P HA -0.145 nan 4.420 nan 0.000 0.219 39 P C 0.948 178.316 177.300 0.113 0.000 1.146 39 P CA 0.885 64.051 63.100 0.110 0.000 0.808 39 P CB 0.166 31.918 31.700 0.087 0.000 0.779 40 A N -0.771 122.132 122.820 0.139 0.000 1.930 40 A HA -0.133 4.185 4.320 -0.002 0.000 0.217 40 A C 2.095 179.774 177.584 0.159 0.000 1.175 40 A CA 0.990 53.106 52.037 0.132 0.000 0.627 40 A CB -1.675 17.406 19.000 0.134 0.000 0.815 40 A HN 0.162 nan 8.150 nan 0.000 0.443 41 F N 0.242 120.243 119.950 0.084 0.000 2.234 41 F HA -0.115 4.411 4.527 -0.002 0.000 0.296 41 F C 2.543 178.429 175.800 0.144 0.000 1.089 41 F CA 1.579 59.639 58.000 0.100 0.000 1.343 41 F CB -0.038 38.998 39.000 0.060 0.000 1.040 41 F HN 0.165 nan 8.300 nan 0.000 0.498 42 Q N 0.187 120.084 119.800 0.163 0.000 2.096 42 Q HA -0.227 4.111 4.340 -0.002 0.000 0.204 42 Q C 2.280 178.290 176.000 0.016 0.000 0.982 42 Q CA 1.691 57.535 55.803 0.069 0.000 0.850 42 Q CB -0.936 27.816 28.738 0.024 0.000 0.901 42 Q HN 0.455 nan 8.270 nan 0.000 0.422 43 L N 0.647 121.882 121.223 0.019 0.000 2.027 43 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 43 L C 2.275 179.141 176.870 -0.006 0.000 1.074 43 L CA 1.360 56.213 54.840 0.022 0.000 0.745 43 L CB -0.865 41.213 42.059 0.033 0.000 0.898 43 L HN 0.217 nan 8.230 nan 0.000 0.433 44 L N -1.824 119.357 121.223 -0.071 0.000 2.012 44 L HA -0.293 4.046 4.340 -0.002 0.000 0.210 44 L C 2.515 179.288 176.870 -0.162 0.000 1.073 44 L CA 1.773 56.540 54.840 -0.122 0.000 0.748 44 L CB -0.517 41.449 42.059 -0.156 0.000 0.891 44 L HN 0.393 nan 8.230 nan 0.000 0.431 45 Y N 0.724 120.773 120.300 -0.419 0.000 2.128 45 Y HA -0.349 4.200 4.550 -0.002 0.000 0.284 45 Y C 2.636 178.536 175.900 -0.000 0.000 1.154 45 Y CA 2.288 60.239 58.100 -0.247 0.000 1.149 45 Y CB -0.148 38.218 38.460 -0.157 0.000 0.976 45 Y HN 0.374 nan 8.280 nan 0.000 0.505 46 E N 0.081 120.411 120.200 0.217 0.000 2.058 46 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 46 E C 2.071 178.744 176.600 0.122 0.000 0.997 46 E CA 1.688 58.236 56.400 0.247 0.000 0.801 46 E CB -0.084 29.755 29.700 0.231 0.000 0.746 46 E HN 0.466 nan 8.360 nan 0.000 0.450 47 K N -0.117 120.311 120.400 0.047 0.000 2.097 47 K HA -0.116 4.202 4.320 -0.002 0.000 0.206 47 K C 2.136 178.723 176.600 -0.022 0.000 1.049 47 K CA 1.262 57.557 56.287 0.013 0.000 0.933 47 K CB 0.010 32.512 32.500 0.003 0.000 0.717 47 K HN 0.054 nan 8.250 nan 0.000 0.442 48 V N 0.931 120.799 119.914 -0.076 0.000 2.343 48 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 48 V C 2.213 178.242 176.094 -0.108 0.000 1.051 48 V CA 1.435 63.667 62.300 -0.112 0.000 1.036 48 V CB -0.234 31.466 31.823 -0.204 0.000 0.654 48 V HN 0.087 nan 8.190 nan 0.000 0.451 49 V N 0.295 120.140 119.914 -0.115 0.000 2.407 49 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 49 V C 2.274 178.339 176.094 -0.048 0.000 1.055 49 V CA 2.401 64.665 62.300 -0.060 0.000 1.049 49 V CB -0.671 31.187 31.823 0.058 0.000 0.662 49 V HN 0.616 nan 8.190 nan 0.000 0.455 50 D N -0.075 120.306 120.400 -0.032 0.000 2.144 50 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 50 D C 2.235 178.525 176.300 -0.018 0.000 0.984 50 D CA 1.296 55.272 54.000 -0.040 0.000 0.834 50 D CB -0.045 40.744 40.800 -0.019 0.000 0.955 50 D HN 0.374 nan 8.370 nan 0.000 0.465 51 K N -0.120 120.278 120.400 -0.003 0.000 2.057 51 K HA 0.004 4.323 4.320 -0.002 0.000 0.206 51 K C 2.171 178.803 176.600 0.053 0.000 1.050 51 K CA 0.947 57.251 56.287 0.028 0.000 0.935 51 K CB -0.103 32.415 32.500 0.030 0.000 0.715 51 K HN 0.091 nan 8.250 nan 0.000 0.439 52 A N 1.560 124.391 122.820 0.018 0.000 1.883 52 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 52 A C 2.172 179.766 177.584 0.016 0.000 1.186 52 A CA 1.683 53.728 52.037 0.014 0.000 0.624 52 A CB -0.620 18.354 19.000 -0.044 0.000 0.822 52 A HN 0.376 nan 8.150 nan 0.000 0.444 53 Q N -0.339 119.453 119.800 -0.015 0.000 2.096 53 Q HA -0.255 4.083 4.340 -0.002 0.000 0.204 53 Q C 2.170 178.183 176.000 0.021 0.000 0.982 53 Q CA 2.165 57.953 55.803 -0.026 0.000 0.850 53 Q CB -0.170 28.526 28.738 -0.070 0.000 0.901 53 Q HN 0.700 nan 8.270 nan 0.000 0.422 54 K N -0.349 120.075 120.400 0.041 0.000 2.026 54 K HA -0.147 4.171 4.320 -0.002 0.000 0.208 54 K C 1.952 178.647 176.600 0.159 0.000 1.048 54 K CA 1.292 57.619 56.287 0.067 0.000 0.929 54 K CB -0.275 32.257 32.500 0.052 0.000 0.713 54 K HN 0.261 nan 8.250 nan 0.000 0.439 55 A N 0.837 123.806 122.820 0.248 0.000 1.933 55 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 55 A C 1.937 179.920 177.584 0.665 0.000 1.175 55 A CA 1.609 53.941 52.037 0.491 0.000 0.628 55 A CB -0.393 18.935 19.000 0.546 0.000 0.814 55 A HN 0.397 nan 8.150 nan 0.000 0.444 56 M N -1.464 118.376 119.600 0.401 0.000 2.561 56 M HA 0.133 4.612 4.480 -0.002 0.000 0.238 56 M C 0.110 176.561 176.300 0.252 0.000 1.131 56 M CA 0.100 55.586 55.300 0.309 0.000 1.046 56 M CB 0.150 32.667 32.600 -0.138 0.000 1.532 56 M HN 0.320 nan 8.290 nan 0.000 0.497 57 R N 0.724 121.322 120.500 0.164 0.000 3.502 57 R HA -0.157 4.181 4.340 -0.002 0.000 0.266 57 R C -0.853 175.424 176.300 -0.038 0.000 1.077 57 R CA 0.305 56.399 56.100 -0.010 0.000 0.718 57 R CB -2.496 27.674 30.300 -0.216 0.000 1.120 57 R HN 0.403 nan 8.270 nan 0.000 0.457 58 L N 0.366 121.573 121.223 -0.027 0.000 2.326 58 L HA 0.118 4.456 4.340 -0.002 0.000 0.278 58 L C 1.776 178.617 176.870 -0.048 0.000 1.092 58 L CA 0.305 55.115 54.840 -0.051 0.000 0.810 58 L CB 1.604 43.627 42.059 -0.060 0.000 1.153 58 L HN 0.246 nan 8.230 nan 0.000 0.439 59 S N 1.200 116.875 115.700 -0.043 0.000 2.489 59 S HA -0.018 4.451 4.470 -0.002 0.000 0.228 59 S C 0.414 174.988 174.600 -0.043 0.000 0.995 59 S CA 0.148 58.325 58.200 -0.039 0.000 0.934 59 S CB -0.521 62.663 63.200 -0.027 0.000 0.771 59 S HN 0.850 nan 8.310 nan 0.000 0.522 60 N N -0.265 118.413 118.700 -0.036 0.000 2.966 60 N HA 0.439 5.178 4.740 -0.002 0.000 0.314 60 N C -1.639 173.824 175.510 -0.079 0.000 1.397 60 N CA -1.307 51.714 53.050 -0.048 0.000 0.776 60 N CB 0.944 39.449 38.487 0.029 0.000 1.576 60 N HN -0.159 nan 8.380 nan 0.000 0.592 61 K N 0.986 121.303 120.400 -0.138 0.000 2.368 61 K HA 0.263 4.582 4.320 -0.002 0.000 0.282 61 K C -2.161 174.438 176.600 -0.002 0.000 1.035 61 K CA -1.261 54.918 56.287 -0.181 0.000 0.973 61 K CB 0.685 32.888 32.500 -0.494 0.000 0.957 61 K HN 0.432 nan 8.250 nan 0.000 0.474 62 P HA 0.075 nan 4.420 nan 0.000 0.276 62 P C -0.733 176.628 177.300 0.102 0.000 1.244 62 P CA -0.479 62.636 63.100 0.025 0.000 0.801 62 P CB 0.829 32.502 31.700 -0.044 0.000 1.006 63 V N 3.110 123.100 119.914 0.125 0.000 2.407 63 V HA 0.273 4.392 4.120 -0.002 0.000 0.278 63 V C 0.722 176.842 176.094 0.044 0.000 1.037 63 V CA -0.576 61.836 62.300 0.187 0.000 0.900 63 V CB 0.779 32.746 31.823 0.241 0.000 0.983 63 V HN 0.361 nan 8.190 nan 0.000 0.459 64 I N 6.058 126.655 120.570 0.044 0.000 2.325 64 I HA 0.357 4.525 4.170 -0.002 0.000 0.291 64 I C -0.271 175.633 176.117 -0.355 0.000 1.019 64 I CA -0.085 61.125 61.300 -0.151 0.000 1.302 64 I CB 0.915 38.811 38.000 -0.174 0.000 1.401 64 I HN 0.377 nan 8.210 nan 0.000 0.485 65 L N 5.879 126.844 121.223 -0.430 0.000 2.334 65 L HA 0.402 4.740 4.340 -0.002 0.000 0.272 65 L C 0.302 176.834 176.870 -0.564 0.000 1.020 65 L CA -0.802 53.720 54.840 -0.531 0.000 0.812 65 L CB 1.109 42.989 42.059 -0.299 0.000 1.264 65 L HN 0.526 nan 8.230 nan 0.000 0.439 66 H N 1.782 120.692 119.070 -0.268 0.000 2.498 66 H HA 0.407 4.962 4.556 -0.002 0.000 0.239 66 H C 0.050 175.418 175.328 0.067 0.000 1.586 66 H CA -0.087 55.935 56.048 -0.043 0.000 1.164 66 H CB 0.598 30.369 29.762 0.015 0.000 1.597 66 H HN 0.748 nan 8.280 nan 0.000 0.516 67 G N 0.917 109.725 108.800 0.014 0.000 2.673 67 G HA2 0.259 4.217 3.960 -0.002 0.000 0.292 67 G HA3 0.259 4.217 3.960 -0.002 0.000 0.292 67 G C -0.683 174.203 174.900 -0.022 0.000 1.450 67 G CA -0.996 44.118 45.100 0.024 0.000 0.837 67 G HN 0.301 nan 8.290 nan 0.000 0.505 68 E N 0.837 121.034 120.200 -0.004 0.000 2.409 68 E HA 0.320 4.668 4.350 -0.002 0.000 0.257 68 E C -1.775 174.815 176.600 -0.017 0.000 1.150 68 E CA -0.895 55.497 56.400 -0.013 0.000 0.942 68 E CB 0.796 30.499 29.700 0.004 0.000 0.979 68 E HN 0.112 nan 8.360 nan 0.000 0.447 69 P HA -0.192 nan 4.420 nan 0.000 0.222 69 P C 1.223 178.531 177.300 0.014 0.000 1.142 69 P CA 1.508 64.589 63.100 -0.031 0.000 0.788 69 P CB -0.165 31.503 31.700 -0.054 0.000 0.767 70 V N -3.036 116.923 119.914 0.075 0.000 2.568 70 V HA -0.228 3.890 4.120 -0.002 0.000 0.253 70 V C 2.042 178.119 176.094 -0.027 0.000 1.072 70 V CA 1.506 63.899 62.300 0.156 0.000 1.084 70 V CB -1.740 30.258 31.823 0.291 0.000 0.676 70 V HN 0.022 nan 8.190 nan 0.000 0.469 71 L N 2.735 123.934 121.223 -0.041 0.000 2.017 71 L HA 0.152 4.491 4.340 -0.002 0.000 0.208 71 L C 2.475 179.264 176.870 -0.136 0.000 1.073 71 L CA 2.416 57.200 54.840 -0.094 0.000 0.745 71 L CB -1.510 40.521 42.059 -0.047 0.000 0.894 71 L HN 0.312 nan 8.230 nan 0.000 0.432 72 G N -0.433 108.307 108.800 -0.100 0.000 2.418 72 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 72 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 72 G C 1.600 176.444 174.900 -0.094 0.000 1.158 72 G CA 1.090 46.130 45.100 -0.100 0.000 0.771 72 G HN 0.449 nan 8.290 nan 0.000 0.545 73 L N 0.005 121.194 121.223 -0.058 0.000 2.017 73 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 73 L C 2.766 179.505 176.870 -0.219 0.000 1.073 73 L CA 1.643 56.525 54.840 0.071 0.000 0.745 73 L CB -0.455 41.809 42.059 0.342 0.000 0.894 73 L HN 0.327 nan 8.230 nan 0.000 0.432 74 E N 0.394 120.135 120.200 -0.765 0.000 2.077 74 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 74 E C 2.216 178.505 176.600 -0.517 0.000 0.989 74 E CA 1.205 56.954 56.400 -1.086 0.000 0.800 74 E CB 0.008 29.010 29.700 -1.163 0.000 0.746 74 E HN 0.449 nan 8.360 nan 0.000 0.452 75 A N 1.105 123.729 122.820 -0.327 0.000 1.930 75 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 75 A C 2.359 179.817 177.584 -0.209 0.000 1.175 75 A CA 1.633 53.535 52.037 -0.224 0.000 0.627 75 A CB -0.656 18.264 19.000 -0.134 0.000 0.815 75 A HN 0.410 nan 8.150 nan 0.000 0.443 76 A N 0.059 122.791 122.820 -0.146 0.000 1.877 76 A HA 0.137 4.455 4.320 -0.002 0.000 0.216 76 A C 2.534 180.078 177.584 -0.066 0.000 1.186 76 A CA 2.187 54.177 52.037 -0.079 0.000 0.620 76 A CB -1.124 17.884 19.000 0.012 0.000 0.822 76 A HN 1.067 nan 8.150 nan 0.000 0.443 77 A N -0.152 122.645 122.820 -0.038 0.000 1.883 77 A HA 0.107 4.425 4.320 -0.002 0.000 0.217 77 A C 2.509 179.813 177.584 -0.467 0.000 1.186 77 A CA 2.323 54.307 52.037 -0.088 0.000 0.624 77 A CB -1.063 17.863 19.000 -0.124 0.000 0.822 77 A HN 1.132 nan 8.150 nan 0.000 0.444 78 A N -0.858 121.484 122.820 -0.797 0.000 1.969 78 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 78 A C 2.356 179.535 177.584 -0.675 0.000 1.169 78 A CA 2.082 53.298 52.037 -1.369 0.000 0.635 78 A CB -0.515 17.984 19.000 -0.835 0.000 0.810 78 A HN 0.485 nan 8.150 nan 0.000 0.445 79 S N -1.327 114.148 115.700 -0.375 0.000 2.456 79 S HA 0.112 4.581 4.470 -0.002 0.000 0.224 79 S C 1.571 176.061 174.600 -0.183 0.000 1.035 79 S CA 0.751 58.820 58.200 -0.217 0.000 0.940 79 S CB -0.068 63.041 63.200 -0.152 0.000 0.799 79 S HN 0.361 nan 8.310 nan 0.000 0.508 80 L N 0.941 122.054 121.223 -0.184 0.000 2.416 80 L HA 0.446 4.784 4.340 -0.002 0.000 0.216 80 L C -0.125 176.655 176.870 -0.150 0.000 1.098 80 L CA 0.813 55.542 54.840 -0.185 0.000 0.840 80 L CB 0.060 42.019 42.059 -0.166 0.000 0.981 80 L HN 0.167 nan 8.230 nan 0.000 0.462 81 I N -0.303 120.214 120.570 -0.088 0.000 2.312 81 I HA 0.202 4.370 4.170 -0.002 0.000 0.290 81 I C 0.082 176.214 176.117 0.025 0.000 1.008 81 I CA -0.115 61.187 61.300 0.004 0.000 1.226 81 I CB 1.160 39.219 38.000 0.097 0.000 1.371 81 I HN -0.064 nan 8.210 nan 0.000 0.468 82 S N 7.220 122.941 115.700 0.034 0.000 2.690 82 S HA 0.366 4.835 4.470 -0.002 0.000 0.291 82 S C -1.747 172.911 174.600 0.096 0.000 1.138 82 S CA -1.149 57.085 58.200 0.057 0.000 1.013 82 S CB 1.583 64.803 63.200 0.034 0.000 1.053 82 S HN 0.395 nan 8.310 nan 0.000 0.539 83 P HA -0.018 nan 4.420 nan 0.000 0.225 83 P C 0.201 177.591 177.300 0.151 0.000 1.148 83 P CA 0.930 64.082 63.100 0.087 0.000 0.779 83 P CB 0.113 31.849 31.700 0.061 0.000 0.780 84 D N -1.545 118.947 120.400 0.153 0.000 2.350 84 D HA 0.007 4.646 4.640 -0.002 0.000 0.213 84 D C 0.308 176.707 176.300 0.165 0.000 1.031 84 D CA 0.455 54.563 54.000 0.179 0.000 0.861 84 D CB -0.281 40.581 40.800 0.105 0.000 0.926 84 D HN 0.157 nan 8.370 nan 0.000 0.520 85 D N 0.490 120.986 120.400 0.159 0.000 2.423 85 D HA 0.047 4.686 4.640 -0.002 0.000 0.238 85 D C 0.052 176.463 176.300 0.186 0.000 1.142 85 D CA 0.272 54.355 54.000 0.138 0.000 0.884 85 D CB 1.945 42.809 40.800 0.106 0.000 1.199 85 D HN -0.195 nan 8.370 nan 0.000 0.438 86 V N 2.804 122.788 119.914 0.117 0.000 2.357 86 V HA 0.194 4.313 4.120 -0.002 0.000 0.284 86 V C 0.239 176.392 176.094 0.099 0.000 1.018 86 V CA -0.763 61.601 62.300 0.107 0.000 0.841 86 V CB 1.737 33.572 31.823 0.021 0.000 0.991 86 V HN 0.210 nan 8.190 nan 0.000 0.437 87 V N 6.254 126.232 119.914 0.106 0.000 2.394 87 V HA 0.431 4.549 4.120 -0.002 0.000 0.282 87 V C -0.242 175.890 176.094 0.063 0.000 1.031 87 V CA -0.604 61.757 62.300 0.102 0.000 0.881 87 V CB 1.669 33.572 31.823 0.135 0.000 0.982 87 V HN 0.664 nan 8.190 nan 0.000 0.451 88 L N 5.656 126.912 121.223 0.054 0.000 2.262 88 L HA 0.476 4.814 4.340 -0.002 0.000 0.288 88 L C -0.037 176.862 176.870 0.047 0.000 1.035 88 L CA 0.324 55.179 54.840 0.025 0.000 0.820 88 L CB 0.816 42.877 42.059 0.002 0.000 1.204 88 L HN 0.737 nan 8.230 nan 0.000 0.424 89 N N 5.694 124.424 118.700 0.050 0.000 2.421 89 N HA 0.369 5.108 4.740 -0.002 0.000 0.285 89 N C -1.397 174.136 175.510 0.038 0.000 1.027 89 N CA -0.569 52.525 53.050 0.073 0.000 0.918 89 N CB 1.075 39.626 38.487 0.108 0.000 1.152 89 N HN 0.636 nan 8.380 nan 0.000 0.485 90 L N 2.492 123.733 121.223 0.029 0.000 2.272 90 L HA 0.566 4.904 4.340 -0.002 0.000 0.289 90 L C -0.037 176.852 176.870 0.033 0.000 1.032 90 L CA -0.754 54.100 54.840 0.024 0.000 0.810 90 L CB 1.553 43.618 42.059 0.010 0.000 1.205 90 L HN 0.524 nan 8.230 nan 0.000 0.422 91 A N 1.740 124.588 122.820 0.046 0.000 2.363 91 A HA 0.535 4.854 4.320 -0.002 0.000 0.296 91 A C 0.285 177.912 177.584 0.072 0.000 1.237 91 A CA -0.428 51.642 52.037 0.054 0.000 0.773 91 A CB 1.058 20.112 19.000 0.090 0.000 1.153 91 A HN 0.725 nan 8.150 nan 0.000 0.473 92 S N 1.157 116.859 115.700 0.003 0.000 2.663 92 S HA 0.603 5.072 4.470 -0.002 0.000 0.243 92 S C 0.619 175.095 174.600 -0.206 0.000 1.009 92 S CA 0.316 58.529 58.200 0.021 0.000 0.988 92 S CB -0.060 63.168 63.200 0.046 0.000 0.896 92 S HN 2.017 nan 8.310 nan 0.000 0.502 93 G N 0.233 108.662 108.800 -0.619 0.000 2.341 93 G HA2 0.364 4.322 3.960 -0.002 0.000 0.299 93 G HA3 0.364 4.322 3.960 -0.002 0.000 0.299 93 G C 0.042 174.403 174.900 -0.897 0.000 1.274 93 G CA -0.013 44.373 45.100 -1.190 0.000 0.853 93 G HN 0.112 nan 8.290 nan 0.000 0.493 94 V N -0.268 119.315 119.914 -0.551 0.000 2.295 94 V HA -0.098 4.020 4.120 -0.002 0.000 0.246 94 V C 2.303 178.227 176.094 -0.284 0.000 1.049 94 V CA 2.194 64.315 62.300 -0.299 0.000 1.024 94 V CB -0.862 30.813 31.823 -0.247 0.000 0.648 94 V HN 0.587 nan 8.190 nan 0.000 0.447 95 Y N 1.015 121.244 120.300 -0.119 0.000 2.220 95 Y HA -0.009 4.539 4.550 -0.002 0.000 0.291 95 Y C 2.532 178.441 175.900 0.014 0.000 1.129 95 Y CA 1.409 59.486 58.100 -0.039 0.000 1.161 95 Y CB -1.038 37.400 38.460 -0.036 0.000 0.997 95 Y HN 0.259 nan 8.280 nan 0.000 0.522 96 G N -0.012 108.843 108.800 0.093 0.000 2.459 96 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.217 96 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.217 96 G C 1.650 176.605 174.900 0.092 0.000 1.183 96 G CA 1.410 46.554 45.100 0.073 0.000 0.776 96 G HN 0.237 nan 8.290 nan 0.000 0.552 97 K N 0.763 121.188 120.400 0.041 0.000 2.057 97 K HA 0.028 4.346 4.320 -0.002 0.000 0.207 97 K C 2.539 179.196 176.600 0.095 0.000 1.049 97 K CA 1.673 58.006 56.287 0.077 0.000 0.931 97 K CB -0.990 31.613 32.500 0.172 0.000 0.714 97 K HN 0.188 nan 8.250 nan 0.000 0.440 98 G N -0.408 108.444 108.800 0.087 0.000 2.442 98 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 98 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 98 G C 1.479 176.382 174.900 0.006 0.000 1.141 98 G CA 0.793 45.917 45.100 0.040 0.000 0.763 98 G HN 0.399 nan 8.290 nan 0.000 0.554 99 F N 2.218 122.167 119.950 -0.001 0.000 2.234 99 F HA 0.081 4.607 4.527 -0.002 0.000 0.299 99 F C 2.562 178.419 175.800 0.095 0.000 1.087 99 F CA 1.253 59.327 58.000 0.123 0.000 1.340 99 F CB -0.192 38.920 39.000 0.187 0.000 1.031 99 F HN 0.127 nan 8.300 nan 0.000 0.500 100 G N -0.986 107.866 108.800 0.087 0.000 2.450 100 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.220 100 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.220 100 G C 1.290 176.043 174.900 -0.244 0.000 1.130 100 G CA 1.067 46.114 45.100 -0.088 0.000 0.760 100 G HN 0.448 nan 8.290 nan 0.000 0.557 101 Y N -0.768 119.436 120.300 -0.160 0.000 2.242 101 Y HA -0.036 4.513 4.550 -0.002 0.000 0.291 101 Y C 2.643 178.437 175.900 -0.176 0.000 1.137 101 Y CA 0.724 58.696 58.100 -0.213 0.000 1.181 101 Y CB -0.200 38.066 38.460 -0.323 0.000 0.989 101 Y HN 0.181 nan 8.280 nan 0.000 0.527 102 W N -0.350 120.880 121.300 -0.117 0.000 2.409 102 W HA -0.037 4.622 4.660 -0.002 0.000 0.299 102 W C 2.609 179.027 176.519 -0.168 0.000 1.203 102 W CA 1.197 58.420 57.345 -0.203 0.000 1.298 102 W CB -1.252 27.984 29.460 -0.373 0.000 1.127 102 W HN 0.040 nan 8.180 nan 0.000 0.528 103 A N 0.598 123.396 122.820 -0.037 0.000 1.883 103 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 103 A C 1.994 179.614 177.584 0.061 0.000 1.186 103 A CA 2.549 54.625 52.037 0.065 0.000 0.624 103 A CB -0.782 18.283 19.000 0.108 0.000 0.822 103 A HN 0.119 nan 8.150 nan 0.000 0.444 104 K N -0.069 120.324 120.400 -0.011 0.000 2.209 104 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 104 K C 2.058 178.602 176.600 -0.093 0.000 1.048 104 K CA 1.468 57.725 56.287 -0.050 0.000 0.940 104 K CB -0.300 32.157 32.500 -0.072 0.000 0.729 104 K HN 0.467 nan 8.250 nan 0.000 0.451 105 R N -1.239 119.173 120.500 -0.147 0.000 2.120 105 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 105 R C 1.003 176.958 176.300 -0.574 0.000 1.123 105 R CA 1.639 57.499 56.100 -0.399 0.000 0.975 105 R CB -0.064 29.898 30.300 -0.564 0.000 0.866 105 R HN 0.278 nan 8.270 nan 0.000 0.446 106 Y N -1.947 118.354 120.300 0.002 0.000 2.430 106 Y HA 0.334 4.883 4.550 -0.002 0.000 0.248 106 Y C 0.152 176.046 175.900 -0.009 0.000 1.108 106 Y CA -0.131 57.966 58.100 -0.005 0.000 1.264 106 Y CB 1.028 39.483 38.460 -0.008 0.000 1.172 106 Y HN -0.096 nan 8.280 nan 0.000 0.520 107 S N 0.536 116.278 115.700 0.069 0.000 2.546 107 S HA 0.335 4.803 4.470 -0.002 0.000 0.272 107 S C -2.516 172.024 174.600 -0.101 0.000 1.140 107 S CA -1.413 56.790 58.200 0.004 0.000 0.920 107 S CB 1.797 65.048 63.200 0.085 0.000 1.083 107 S HN -0.118 nan 8.310 nan 0.000 0.476 108 P HA 0.088 nan 4.420 nan 0.000 0.241 108 P C -0.447 176.678 177.300 -0.291 0.000 1.191 108 P CA 0.427 63.350 63.100 -0.295 0.000 0.771 108 P CB -0.386 31.099 31.700 -0.358 0.000 0.929 109 H N 0.556 119.631 119.070 0.009 0.000 2.872 109 H HA 0.412 4.967 4.556 -0.002 0.000 0.273 109 H C -0.302 175.022 175.328 -0.006 0.000 1.205 109 H CA -0.659 55.389 56.048 0.001 0.000 1.342 109 H CB 0.152 29.922 29.762 0.013 0.000 1.469 109 H HN -0.025 nan 8.280 nan 0.000 0.487 110 L N 4.641 125.899 121.223 0.058 0.000 2.376 110 L HA 0.438 4.777 4.340 -0.002 0.000 0.275 110 L C -1.569 175.285 176.870 -0.026 0.000 0.987 110 L CA -0.486 54.362 54.840 0.013 0.000 0.828 110 L CB 1.010 43.056 42.059 -0.023 0.000 1.249 110 L HN 0.512 nan 8.230 nan 0.000 0.409 111 L N 3.880 125.076 121.223 -0.046 0.000 2.330 111 L HA 0.705 5.043 4.340 -0.002 0.000 0.271 111 L C -0.523 176.315 176.870 -0.053 0.000 1.013 111 L CA -0.580 54.203 54.840 -0.095 0.000 0.816 111 L CB 2.065 44.009 42.059 -0.192 0.000 1.287 111 L HN 0.629 nan 8.230 nan 0.000 0.435 112 E N 1.448 121.618 120.200 -0.050 0.000 2.331 112 E HA 0.533 4.882 4.350 -0.002 0.000 0.275 112 E C -1.665 174.930 176.600 -0.008 0.000 0.895 112 E CA -0.594 55.793 56.400 -0.022 0.000 0.753 112 E CB 2.249 31.932 29.700 -0.027 0.000 1.216 112 E HN 0.436 nan 8.360 nan 0.000 0.434 113 I N 3.119 123.694 120.570 0.008 0.000 2.339 113 I HA 0.319 4.488 4.170 -0.002 0.000 0.290 113 I C -0.298 175.842 176.117 0.039 0.000 0.994 113 I CA -0.382 60.931 61.300 0.020 0.000 1.191 113 I CB 1.629 39.641 38.000 0.021 0.000 1.343 113 I HN 0.463 nan 8.210 nan 0.000 0.458 114 E N 6.498 126.727 120.200 0.048 0.000 2.210 114 E HA 0.631 4.980 4.350 -0.002 0.000 0.266 114 E C -1.315 175.337 176.600 0.087 0.000 0.883 114 E CA -0.733 55.718 56.400 0.085 0.000 0.761 114 E CB 2.215 31.967 29.700 0.086 0.000 1.156 114 E HN 0.454 nan 8.360 nan 0.000 0.412 115 V N 1.009 120.999 119.914 0.127 0.000 3.046 115 V HA 0.689 4.807 4.120 -0.002 0.000 0.316 115 V C -2.612 173.587 176.094 0.176 0.000 1.104 115 V CA -2.609 59.757 62.300 0.110 0.000 1.006 115 V CB 1.142 33.016 31.823 0.085 0.000 1.058 115 V HN 0.601 nan 8.190 nan 0.000 0.440 116 P HA 0.093 nan 4.420 nan 0.000 0.267 116 P C -0.537 176.946 177.300 0.305 0.000 1.201 116 P CA 0.300 63.467 63.100 0.112 0.000 0.775 116 P CB 0.036 31.742 31.700 0.010 0.000 0.854 117 Y N 1.281 121.640 120.300 0.099 0.000 2.465 117 Y HA 0.029 4.578 4.550 -0.002 0.000 0.311 117 Y C 1.376 177.475 175.900 0.331 0.000 1.204 117 Y CA 0.143 58.371 58.100 0.213 0.000 1.272 117 Y CB -1.233 37.388 38.460 0.269 0.000 1.083 117 Y HN 0.389 nan 8.280 nan 0.000 0.508 118 N N -1.101 117.707 118.700 0.181 0.000 2.197 118 N HA 0.050 4.788 4.740 -0.002 0.000 0.228 118 N C -0.154 175.344 175.510 -0.020 0.000 1.212 118 N CA 0.030 53.041 53.050 -0.066 0.000 0.883 118 N CB 0.369 38.355 38.487 -0.834 0.000 1.107 118 N HN 0.233 nan 8.380 nan 0.000 0.519 119 E N 0.042 120.274 120.200 0.054 0.000 2.281 119 E HA 0.765 5.113 4.350 -0.002 0.000 0.257 119 E C -0.970 175.668 176.600 0.062 0.000 0.971 119 E CA -1.190 55.231 56.400 0.036 0.000 0.839 119 E CB 2.009 31.726 29.700 0.027 0.000 1.238 119 E HN 0.260 nan 8.360 nan 0.000 0.412 120 A N 1.121 123.968 122.820 0.045 0.000 2.330 120 A HA 0.502 4.820 4.320 -0.002 0.000 0.329 120 A C -0.523 177.087 177.584 0.043 0.000 1.135 120 A CA -0.694 51.372 52.037 0.049 0.000 0.817 120 A CB 0.648 19.674 19.000 0.042 0.000 1.269 120 A HN 0.436 nan 8.150 nan 0.000 0.469 121 I N 1.890 122.487 120.570 0.044 0.000 2.618 121 I HA 0.037 4.205 4.170 -0.002 0.000 0.284 121 I C 0.079 176.214 176.117 0.030 0.000 1.146 121 I CA 0.264 61.586 61.300 0.037 0.000 1.425 121 I CB 0.449 38.469 38.000 0.034 0.000 1.383 121 I HN 0.636 nan 8.210 nan 0.000 0.562 122 D N 9.261 129.677 120.400 0.025 0.000 2.295 122 D HA 0.204 4.843 4.640 -0.002 0.000 0.248 122 D C -1.722 174.590 176.300 0.020 0.000 1.154 122 D CA -2.118 51.895 54.000 0.021 0.000 0.857 122 D CB 1.712 42.522 40.800 0.018 0.000 1.117 122 D HN 0.172 nan 8.370 nan 0.000 0.468 123 P HA -0.168 nan 4.420 nan 0.000 0.219 123 P C 1.085 178.397 177.300 0.020 0.000 1.146 123 P CA 0.969 64.080 63.100 0.019 0.000 0.808 123 P CB 0.352 32.064 31.700 0.019 0.000 0.779 124 Q N 0.067 119.879 119.800 0.019 0.000 2.119 124 Q HA -0.061 4.278 4.340 -0.002 0.000 0.201 124 Q C 2.068 178.078 176.000 0.018 0.000 0.972 124 Q CA 1.805 57.619 55.803 0.020 0.000 0.847 124 Q CB -1.301 27.448 28.738 0.017 0.000 0.903 124 Q HN 0.132 nan 8.270 nan 0.000 0.433 125 A N -0.754 122.076 122.820 0.016 0.000 1.972 125 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 125 A C 2.204 179.794 177.584 0.011 0.000 1.169 125 A CA 1.535 53.581 52.037 0.016 0.000 0.635 125 A CB -0.642 18.369 19.000 0.018 0.000 0.810 125 A HN 0.256 nan 8.150 nan 0.000 0.446 126 V N -0.206 119.712 119.914 0.008 0.000 2.307 126 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 126 V C 3.052 179.132 176.094 -0.024 0.000 1.045 126 V CA 1.842 64.139 62.300 -0.006 0.000 1.024 126 V CB -1.275 30.548 31.823 -0.001 0.000 0.651 126 V HN 0.600 nan 8.190 nan 0.000 0.449 127 A N 0.156 122.977 122.820 0.002 0.000 1.908 127 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 127 A C 1.965 179.550 177.584 0.003 0.000 1.181 127 A CA 2.139 54.187 52.037 0.019 0.000 0.627 127 A CB -0.691 18.342 19.000 0.055 0.000 0.818 127 A HN 0.542 nan 8.150 nan 0.000 0.445 128 D N -0.979 119.426 120.400 0.009 0.000 2.117 128 D HA -0.158 4.480 4.640 -0.002 0.000 0.197 128 D C 1.804 178.106 176.300 0.002 0.000 0.987 128 D CA 1.767 55.773 54.000 0.010 0.000 0.829 128 D CB -0.378 40.431 40.800 0.015 0.000 0.961 128 D HN 0.439 nan 8.370 nan 0.000 0.460 129 M N 0.077 119.678 119.600 0.003 0.000 2.132 129 M HA -0.028 4.450 4.480 -0.002 0.000 0.263 129 M C 1.786 178.087 176.300 0.001 0.000 1.065 129 M CA 1.247 56.571 55.300 0.039 0.000 1.122 129 M CB -0.266 32.351 32.600 0.029 0.000 1.365 129 M HN -0.052 nan 8.290 nan 0.000 0.411 130 L N -0.383 120.752 121.223 -0.148 0.000 2.141 130 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 130 L C 2.590 179.295 176.870 -0.275 0.000 1.094 130 L CA 1.242 55.854 54.840 -0.381 0.000 0.763 130 L CB -0.954 40.534 42.059 -0.952 0.000 0.908 130 L HN 0.360 nan 8.230 nan 0.000 0.437 131 K N 0.892 121.227 120.400 -0.108 0.000 2.025 131 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 131 K C 2.098 178.686 176.600 -0.020 0.000 1.049 131 K CA 1.479 57.789 56.287 0.038 0.000 0.933 131 K CB -0.046 32.487 32.500 0.056 0.000 0.714 131 K HN 0.253 nan 8.250 nan 0.000 0.438 132 A N 0.526 123.308 122.820 -0.063 0.000 1.969 132 A HA -0.127 4.191 4.320 -0.002 0.000 0.218 132 A C 0.256 177.598 177.584 -0.403 0.000 1.169 132 A CA 1.209 53.128 52.037 -0.197 0.000 0.635 132 A CB -0.361 18.542 19.000 -0.163 0.000 0.810 132 A HN 0.498 nan 8.150 nan 0.000 0.445 133 H N -1.312 117.742 119.070 -0.027 0.000 2.348 133 H HA 0.248 4.802 4.556 -0.002 0.000 0.232 133 H C -2.087 173.229 175.328 -0.019 0.000 1.419 133 H CA -1.395 54.640 56.048 -0.021 0.000 1.416 133 H CB 0.968 30.717 29.762 -0.022 0.000 1.510 133 H HN 0.258 nan 8.280 nan 0.000 0.507 134 P HA -0.170 nan 4.420 nan 0.000 0.234 134 P C 1.110 178.462 177.300 0.086 0.000 1.167 134 P CA 0.876 64.031 63.100 0.091 0.000 0.763 134 P CB 0.568 32.318 31.700 0.083 0.000 0.835 135 E N 0.481 120.730 120.200 0.080 0.000 2.427 135 E HA -0.043 4.305 4.350 -0.002 0.000 0.196 135 E C 0.787 177.422 176.600 0.058 0.000 1.028 135 E CA -0.146 56.288 56.400 0.058 0.000 0.864 135 E CB -0.798 28.923 29.700 0.035 0.000 0.813 135 E HN 0.294 nan 8.360 nan 0.000 0.514 136 I N 2.954 123.565 120.570 0.069 0.000 2.821 136 I HA -0.122 4.047 4.170 -0.002 0.000 0.294 136 I C 1.368 177.535 176.117 0.083 0.000 1.210 136 I CA 1.081 62.417 61.300 0.060 0.000 1.430 136 I CB 0.702 38.724 38.000 0.036 0.000 1.356 136 I HN 0.149 nan 8.210 nan 0.000 0.563 137 T N 2.064 116.681 114.554 0.105 0.000 2.959 137 T HA 0.281 4.630 4.350 -0.002 0.000 0.254 137 T C 0.226 175.062 174.700 0.227 0.000 1.003 137 T CA -0.142 62.054 62.100 0.161 0.000 0.950 137 T CB 0.360 69.328 68.868 0.167 0.000 1.090 137 T HN 0.261 nan 8.240 nan 0.000 0.503 138 V N 1.626 121.641 119.914 0.169 0.000 2.760 138 V HA 0.703 4.822 4.120 -0.002 0.000 0.309 138 V C -1.076 175.090 176.094 0.121 0.000 1.077 138 V CA -0.905 61.500 62.300 0.176 0.000 0.910 138 V CB 2.343 34.255 31.823 0.147 0.000 1.008 138 V HN 0.214 nan 8.190 nan 0.000 0.424 139 V N 3.021 122.995 119.914 0.099 0.000 2.656 139 V HA 0.748 4.867 4.120 -0.002 0.000 0.307 139 V C -0.167 175.934 176.094 0.011 0.000 1.051 139 V CA -0.474 61.858 62.300 0.053 0.000 0.893 139 V CB 2.343 34.184 31.823 0.030 0.000 0.999 139 V HN 1.012 nan 8.190 nan 0.000 0.426 140 S N 3.090 118.778 115.700 -0.020 0.000 2.536 140 S HA 0.916 5.385 4.470 -0.002 0.000 0.298 140 S C -0.916 173.590 174.600 -0.156 0.000 1.083 140 S CA -0.827 57.266 58.200 -0.178 0.000 0.995 140 S CB 2.128 65.118 63.200 -0.349 0.000 1.058 140 S HN 0.897 nan 8.310 nan 0.000 0.488 141 V N 0.846 120.636 119.914 -0.207 0.000 3.048 141 V HA 0.630 4.748 4.120 -0.002 0.000 0.303 141 V C -1.295 174.722 176.094 -0.127 0.000 1.214 141 V CA -0.715 61.516 62.300 -0.115 0.000 0.984 141 V CB 1.836 33.621 31.823 -0.064 0.000 1.054 141 V HN 1.319 nan 8.190 nan 0.000 0.430 142 C N 4.752 124.020 119.300 -0.054 0.000 2.303 142 C HA 0.507 4.966 4.460 -0.002 0.000 0.326 142 C C 1.425 176.444 174.990 0.049 0.000 1.285 142 C CA 0.024 59.025 59.018 -0.027 0.000 1.675 142 C CB 0.038 27.782 27.740 0.006 0.000 2.289 142 C HN 1.126 nan 8.230 nan 0.000 0.512 143 H N 2.158 121.182 119.070 -0.077 0.000 2.261 143 H HA -0.072 4.483 4.556 -0.002 0.000 0.301 143 H C 0.098 175.451 175.328 0.042 0.000 1.067 143 H CA 1.458 57.487 56.048 -0.033 0.000 1.297 143 H CB 0.028 29.755 29.762 -0.059 0.000 1.377 143 H HN 0.728 nan 8.280 nan 0.000 0.492 144 H N 0.857 119.852 119.070 -0.125 0.000 2.685 144 H HA 0.146 4.701 4.556 -0.002 0.000 0.307 144 H C -1.276 173.992 175.328 -0.101 0.000 1.017 144 H CA -1.022 54.923 56.048 -0.171 0.000 1.237 144 H CB 0.280 29.900 29.762 -0.237 0.000 1.409 144 H HN 0.230 nan 8.280 nan 0.000 0.488 145 D N 4.085 124.484 120.400 -0.002 0.000 2.470 145 D HA 0.036 4.675 4.640 -0.002 0.000 0.226 145 D C 0.633 176.828 176.300 -0.175 0.000 1.196 145 D CA 0.101 54.057 54.000 -0.074 0.000 0.979 145 D CB 0.621 41.412 40.800 -0.015 0.000 1.059 145 D HN 0.703 nan 8.370 nan 0.000 0.515 146 T N 2.745 117.049 114.554 -0.418 0.000 2.665 146 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 146 T C -0.958 173.627 174.700 -0.193 0.000 1.035 146 T CA 0.845 62.597 62.100 -0.580 0.000 1.151 146 T CB -0.839 67.702 68.868 -0.546 0.000 0.862 146 T HN 0.407 nan 8.240 nan 0.000 0.438 147 P HA 0.061 nan 4.420 nan 0.000 0.226 147 P C 1.102 178.322 177.300 -0.132 0.000 1.146 147 P CA 0.908 63.961 63.100 -0.078 0.000 0.773 147 P CB -0.055 31.623 31.700 -0.036 0.000 0.772 148 S N -2.284 113.387 115.700 -0.049 0.000 2.505 148 S HA 0.292 4.760 4.470 -0.002 0.000 0.216 148 S C 1.485 176.182 174.600 0.162 0.000 1.018 148 S CA 0.384 58.616 58.200 0.054 0.000 0.911 148 S CB -0.270 63.063 63.200 0.221 0.000 0.818 148 S HN 0.273 nan 8.310 nan 0.000 0.497 149 G N 3.180 112.082 108.800 0.170 0.000 2.249 149 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.273 149 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.273 149 G C 0.153 175.198 174.900 0.243 0.000 1.036 149 G CA 0.724 46.016 45.100 0.320 0.000 0.824 149 G HN 0.706 nan 8.290 nan 0.000 0.504 150 T N -2.303 112.405 114.554 0.256 0.000 2.924 150 T HA 0.803 5.151 4.350 -0.002 0.000 0.291 150 T C -0.326 174.444 174.700 0.117 0.000 1.045 150 T CA -1.212 60.976 62.100 0.147 0.000 1.015 150 T CB 2.788 71.747 68.868 0.152 0.000 1.103 150 T HN 0.317 nan 8.240 nan 0.000 0.496 151 I N 2.380 122.963 120.570 0.023 0.000 2.465 151 I HA 0.415 4.584 4.170 -0.002 0.000 0.291 151 I C -0.456 175.691 176.117 0.049 0.000 1.014 151 I CA -0.912 60.370 61.300 -0.029 0.000 1.093 151 I CB 1.903 39.824 38.000 -0.132 0.000 1.267 151 I HN 0.692 nan 8.210 nan 0.000 0.431 152 N N 7.244 126.014 118.700 0.115 0.000 2.509 152 N HA 0.348 5.087 4.740 -0.002 0.000 0.287 152 N C -2.287 173.315 175.510 0.152 0.000 1.121 152 N CA -1.326 51.795 53.050 0.120 0.000 0.977 152 N CB 1.298 39.843 38.487 0.097 0.000 1.167 152 N HN 0.297 nan 8.380 nan 0.000 0.476 153 P HA 0.119 nan 4.420 nan 0.000 0.237 153 P C 1.073 178.382 177.300 0.015 0.000 1.788 153 P CA -0.113 63.019 63.100 0.053 0.000 1.061 153 P CB -0.550 31.170 31.700 0.034 0.000 1.967 154 I N -1.702 118.854 120.570 -0.024 0.000 2.493 154 I HA -0.149 4.019 4.170 -0.002 0.000 0.254 154 I C 1.022 177.098 176.117 -0.069 0.000 1.160 154 I CA 1.304 62.554 61.300 -0.082 0.000 1.445 154 I CB -0.623 37.249 38.000 -0.213 0.000 1.086 154 I HN -0.079 nan 8.210 nan 0.000 0.433 155 D N 2.094 122.455 120.400 -0.066 0.000 2.123 155 D HA -0.051 4.587 4.640 -0.002 0.000 0.200 155 D C 2.453 178.744 176.300 -0.015 0.000 0.976 155 D CA 1.791 55.768 54.000 -0.038 0.000 0.831 155 D CB -0.139 40.643 40.800 -0.031 0.000 0.974 155 D HN 0.495 nan 8.370 nan 0.000 0.469 156 A N 0.755 123.572 122.820 -0.006 0.000 1.877 156 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 156 A C 2.369 179.958 177.584 0.008 0.000 1.186 156 A CA 0.949 52.989 52.037 0.004 0.000 0.620 156 A CB -0.776 18.230 19.000 0.010 0.000 0.822 156 A HN 0.177 nan 8.150 nan 0.000 0.443 157 I N -0.275 120.297 120.570 0.004 0.000 2.179 157 I HA -0.217 3.951 4.170 -0.002 0.000 0.242 157 I C 2.711 178.833 176.117 0.008 0.000 1.088 157 I CA 1.219 62.523 61.300 0.007 0.000 1.357 157 I CB -0.638 37.363 38.000 0.002 0.000 1.051 157 I HN 0.402 nan 8.210 nan 0.000 0.409 158 G N 0.353 109.151 108.800 -0.003 0.000 2.450 158 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 158 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 158 G C 1.830 176.733 174.900 0.006 0.000 1.130 158 G CA 0.825 45.925 45.100 -0.000 0.000 0.760 158 G HN 0.505 nan 8.290 nan 0.000 0.557 159 A N 0.318 123.142 122.820 0.006 0.000 1.930 159 A HA 0.167 4.486 4.320 -0.002 0.000 0.217 159 A C 2.384 179.984 177.584 0.026 0.000 1.175 159 A CA 1.084 53.126 52.037 0.008 0.000 0.627 159 A CB -0.276 18.727 19.000 0.006 0.000 0.815 159 A HN 0.365 nan 8.150 nan 0.000 0.443 160 L N -0.830 120.421 121.223 0.046 0.000 2.179 160 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 160 L C 2.436 179.392 176.870 0.143 0.000 1.096 160 L CA 0.489 55.389 54.840 0.100 0.000 0.779 160 L CB -0.323 41.792 42.059 0.092 0.000 0.922 160 L HN 0.219 nan 8.230 nan 0.000 0.443 161 V N -1.013 118.947 119.914 0.076 0.000 2.295 161 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 161 V C 2.685 178.813 176.094 0.057 0.000 1.049 161 V CA 2.075 64.416 62.300 0.068 0.000 1.024 161 V CB -0.422 31.420 31.823 0.031 0.000 0.648 161 V HN 0.473 nan 8.190 nan 0.000 0.447 162 S N 0.062 115.772 115.700 0.018 0.000 2.370 162 S HA -0.209 4.259 4.470 -0.002 0.000 0.226 162 S C 2.110 176.701 174.600 -0.014 0.000 1.033 162 S CA 1.657 59.846 58.200 -0.017 0.000 1.011 162 S CB -0.387 62.797 63.200 -0.026 0.000 0.852 162 S HN 0.620 nan 8.310 nan 0.000 0.457 163 A N 0.411 123.232 122.820 0.001 0.000 2.019 163 A HA -0.103 4.215 4.320 -0.002 0.000 0.219 163 A C 1.818 179.311 177.584 -0.152 0.000 1.164 163 A CA 1.370 53.366 52.037 -0.067 0.000 0.644 163 A CB -0.765 18.196 19.000 -0.066 0.000 0.805 163 A HN 0.774 nan 8.150 nan 0.000 0.449 164 H N -1.440 117.620 119.070 -0.017 0.000 2.529 164 H HA 0.230 4.785 4.556 -0.002 0.000 0.277 164 H C 1.594 176.909 175.328 -0.021 0.000 1.004 164 H CA 0.523 56.565 56.048 -0.010 0.000 1.167 164 H CB 0.106 29.871 29.762 0.005 0.000 1.445 164 H HN 0.618 nan 8.280 nan 0.000 0.554 165 G N 1.151 109.964 108.800 0.022 0.000 2.168 165 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 165 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 165 G C 0.421 175.279 174.900 -0.070 0.000 0.997 165 G CA 0.420 45.496 45.100 -0.040 0.000 0.708 165 G HN 0.649 nan 8.290 nan 0.000 0.520 166 A N -0.944 121.861 122.820 -0.024 0.000 2.269 166 A HA 0.816 5.135 4.320 -0.002 0.000 0.319 166 A C -0.088 177.435 177.584 -0.101 0.000 1.110 166 A CA -0.703 51.332 52.037 -0.003 0.000 0.847 166 A CB 0.740 19.787 19.000 0.079 0.000 1.161 166 A HN 0.535 nan 8.150 nan 0.000 0.497 167 Y N -0.398 119.921 120.300 0.032 0.000 2.304 167 Y HA 0.450 4.998 4.550 -0.002 0.000 0.327 167 Y C 0.123 176.029 175.900 0.009 0.000 1.209 167 Y CA 0.122 58.233 58.100 0.019 0.000 1.299 167 Y CB 1.095 39.566 38.460 0.017 0.000 1.249 167 Y HN 0.535 nan 8.280 nan 0.000 0.519 168 L N 4.482 125.788 121.223 0.139 0.000 2.341 168 L HA 0.600 4.939 4.340 -0.002 0.000 0.278 168 L C -1.209 175.681 176.870 0.034 0.000 1.005 168 L CA -0.480 54.397 54.840 0.061 0.000 0.818 168 L CB 0.909 42.983 42.059 0.026 0.000 1.259 168 L HN 0.487 nan 8.230 nan 0.000 0.418 169 I N 5.539 126.089 120.570 -0.034 0.000 2.378 169 I HA 0.487 4.656 4.170 -0.002 0.000 0.291 169 I C -0.856 175.144 176.117 -0.194 0.000 0.992 169 I CA -0.798 60.433 61.300 -0.115 0.000 1.154 169 I CB 1.799 39.692 38.000 -0.180 0.000 1.315 169 I HN 0.229 nan 8.210 nan 0.000 0.448 170 V N 4.645 124.453 119.914 -0.177 0.000 2.540 170 V HA 0.264 4.383 4.120 -0.002 0.000 0.302 170 V C -0.462 175.440 176.094 -0.321 0.000 1.035 170 V CA -0.610 61.553 62.300 -0.228 0.000 0.873 170 V CB 2.061 33.779 31.823 -0.175 0.000 0.992 170 V HN 0.646 nan 8.190 nan 0.000 0.428 171 D N 4.287 124.520 120.400 -0.277 0.000 2.380 171 D HA 0.474 5.112 4.640 -0.002 0.000 0.230 171 D C 0.326 176.471 176.300 -0.259 0.000 1.154 171 D CA -0.239 53.614 54.000 -0.246 0.000 0.859 171 D CB 1.719 42.433 40.800 -0.143 0.000 1.045 171 D HN 0.644 nan 8.370 nan 0.000 0.495 172 A N 3.812 126.392 122.820 -0.401 0.000 2.637 172 A HA 0.225 4.543 4.320 -0.002 0.000 0.293 172 A C 1.722 179.221 177.584 -0.143 0.000 1.216 172 A CA -0.314 51.561 52.037 -0.270 0.000 0.956 172 A CB 0.077 18.748 19.000 -0.548 0.000 1.174 172 A HN 0.443 nan 8.150 nan 0.000 0.525 173 V N 0.847 120.660 119.914 -0.168 0.000 2.324 173 V HA -0.222 3.897 4.120 -0.002 0.000 0.250 173 V C 2.394 178.444 176.094 -0.074 0.000 1.060 173 V CA 2.629 64.853 62.300 -0.128 0.000 1.042 173 V CB -0.363 31.350 31.823 -0.183 0.000 0.650 173 V HN 0.834 nan 8.190 nan 0.000 0.450 174 S N -1.462 114.187 115.700 -0.086 0.000 2.575 174 S HA 0.143 4.612 4.470 -0.002 0.000 0.237 174 S C 1.299 175.964 174.600 0.108 0.000 0.975 174 S CA 0.304 58.495 58.200 -0.014 0.000 0.960 174 S CB 0.532 63.643 63.200 -0.148 0.000 0.822 174 S HN 0.664 nan 8.310 nan 0.000 0.472 175 S N 0.123 115.848 115.700 0.042 0.000 2.818 175 S HA 0.352 4.820 4.470 -0.002 0.000 0.251 175 S C 0.117 174.698 174.600 -0.032 0.000 1.083 175 S CA -0.502 57.676 58.200 -0.035 0.000 0.871 175 S CB -0.734 62.393 63.200 -0.122 0.000 0.831 175 S HN 0.405 nan 8.310 nan 0.000 0.470 176 F N 4.147 124.071 119.950 -0.044 0.000 2.608 176 F HA 0.449 4.975 4.527 -0.003 0.000 0.380 176 F C 1.516 177.260 175.800 -0.093 0.000 1.083 176 F CA 1.521 59.496 58.000 -0.042 0.000 1.266 176 F CB 0.227 39.259 39.000 0.053 0.000 1.076 176 F HN 0.559 nan 8.300 nan 0.000 0.574 177 G N 3.520 111.672 108.800 -1.079 0.000 2.225 177 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 177 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 177 G C 0.952 175.763 174.900 -0.149 0.000 0.988 177 G CA 0.266 44.962 45.100 -0.672 0.000 0.625 177 G HN 1.473 nan 8.290 nan 0.000 0.527 178 G N -0.102 108.482 108.800 -0.361 0.000 3.192 178 G HA2 0.632 4.591 3.960 -0.002 0.000 0.239 178 G HA3 0.632 4.591 3.960 -0.002 0.000 0.239 178 G C 0.407 175.100 174.900 -0.345 0.000 1.084 178 G CA 1.009 45.700 45.100 -0.682 0.000 0.784 178 G HN 1.376 nan 8.290 nan 0.000 0.540 179 M N -2.305 116.953 119.600 -0.570 0.000 2.732 179 M HA 0.489 4.968 4.480 -0.002 0.000 0.272 179 M C -1.556 173.824 176.300 -1.533 0.000 1.203 179 M CA -0.989 53.859 55.300 -0.754 0.000 0.841 179 M CB 1.598 33.973 32.600 -0.376 0.000 1.685 179 M HN -0.191 nan 8.290 nan 0.000 0.492 180 K N 1.731 121.281 120.400 -1.416 0.000 2.351 180 K HA 0.334 4.652 4.320 -0.002 0.000 0.287 180 K C -1.159 175.022 176.600 -0.700 0.000 1.068 180 K CA 0.637 56.028 56.287 -1.493 0.000 0.998 180 K CB 0.236 32.277 32.500 -0.764 0.000 0.968 180 K HN 0.737 nan 8.250 nan 0.000 0.464 181 T N 3.718 117.812 114.554 -0.767 0.000 3.159 181 T HA 0.356 4.705 4.350 -0.002 0.000 0.343 181 T C -2.034 172.352 174.700 -0.523 0.000 1.364 181 T CA -0.768 61.125 62.100 -0.344 0.000 1.102 181 T CB 0.599 69.459 68.868 -0.014 0.000 1.263 181 T HN 0.783 nan 8.240 nan 0.000 0.477 182 H N 2.680 121.746 119.070 -0.008 0.000 3.046 182 H HA 0.365 4.920 4.556 -0.002 0.000 0.361 182 H C -2.212 172.769 175.328 -0.577 0.000 1.235 182 H CA -1.343 54.576 56.048 -0.215 0.000 1.146 182 H CB 1.820 31.554 29.762 -0.047 0.000 1.859 182 H HN 0.263 nan 8.280 nan 0.000 0.548 183 P HA -0.195 nan 4.420 nan 0.000 0.216 183 P C 0.707 177.878 177.300 -0.214 0.000 1.157 183 P CA 1.599 64.299 63.100 -0.668 0.000 0.880 183 P CB 0.380 31.782 31.700 -0.497 0.000 0.791 184 E N -1.243 118.878 120.200 -0.133 0.000 2.274 184 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 184 E C 1.421 178.000 176.600 -0.036 0.000 0.996 184 E CA 0.543 56.904 56.400 -0.066 0.000 0.840 184 E CB -0.388 29.279 29.700 -0.057 0.000 0.772 184 E HN 0.266 nan 8.360 nan 0.000 0.491 185 D N -0.248 120.144 120.400 -0.014 0.000 2.144 185 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 185 D C 1.715 178.007 176.300 -0.012 0.000 0.984 185 D CA 1.106 55.110 54.000 0.007 0.000 0.834 185 D CB -0.207 40.622 40.800 0.049 0.000 0.955 185 D HN 0.386 nan 8.370 nan 0.000 0.465 186 C N -0.606 118.683 119.300 -0.018 0.000 2.884 186 C HA 0.428 4.887 4.460 -0.002 0.000 0.287 186 C C 0.441 175.427 174.990 -0.006 0.000 1.310 186 C CA -0.999 58.010 59.018 -0.015 0.000 1.725 186 C CB -1.051 26.680 27.740 -0.015 0.000 2.060 186 C HN 0.139 nan 8.230 nan 0.000 0.618 187 K N 0.495 120.887 120.400 -0.014 0.000 3.148 187 K HA -0.176 4.142 4.320 -0.002 0.000 0.267 187 K C 0.355 176.955 176.600 -0.000 0.000 0.996 187 K CA 0.534 56.813 56.287 -0.014 0.000 0.737 187 K CB -1.807 30.683 32.500 -0.017 0.000 1.308 187 K HN 0.859 nan 8.250 nan 0.000 0.470 188 A N 0.667 123.496 122.820 0.016 0.000 2.371 188 A HA 0.178 4.497 4.320 -0.002 0.000 0.257 188 A C 0.910 178.516 177.584 0.037 0.000 1.089 188 A CA -0.341 51.727 52.037 0.052 0.000 0.794 188 A CB 0.387 19.481 19.000 0.157 0.000 1.029 188 A HN 0.305 nan 8.150 nan 0.000 0.488 189 D N 0.629 121.061 120.400 0.054 0.000 2.323 189 D HA 0.164 4.802 4.640 -0.002 0.000 0.218 189 D C 0.037 176.340 176.300 0.006 0.000 0.973 189 D CA 1.162 55.201 54.000 0.065 0.000 0.890 189 D CB 0.340 41.257 40.800 0.194 0.000 1.011 189 D HN 0.515 nan 8.370 nan 0.000 0.499 190 I N 0.668 121.241 120.570 0.005 0.000 2.447 190 I HA 0.217 4.386 4.170 -0.002 0.000 0.287 190 I C -1.356 174.773 176.117 0.020 0.000 1.023 190 I CA -0.904 60.376 61.300 -0.033 0.000 1.083 190 I CB 2.213 40.168 38.000 -0.076 0.000 1.245 190 I HN -0.166 nan 8.210 nan 0.000 0.434 191 Y N 6.882 127.109 120.300 -0.121 0.000 2.338 191 Y HA 0.571 5.121 4.550 -0.002 0.000 0.328 191 Y C -1.117 174.699 175.900 -0.141 0.000 0.965 191 Y CA -0.656 57.369 58.100 -0.124 0.000 1.208 191 Y CB 1.362 39.747 38.460 -0.125 0.000 1.132 191 Y HN 0.235 nan 8.280 nan 0.000 0.469 192 V N 6.271 126.013 119.914 -0.287 0.000 2.398 192 V HA 0.573 4.691 4.120 -0.002 0.000 0.286 192 V C 0.021 175.942 176.094 -0.289 0.000 1.026 192 V CA -0.243 61.929 62.300 -0.213 0.000 0.868 192 V CB 1.303 33.036 31.823 -0.150 0.000 0.982 192 V HN 0.892 nan 8.190 nan 0.000 0.443 193 T N 2.721 117.162 114.554 -0.190 0.000 2.654 193 T HA 0.895 5.244 4.350 -0.002 0.000 0.289 193 T C -0.315 174.325 174.700 -0.100 0.000 1.062 193 T CA 0.139 62.152 62.100 -0.144 0.000 1.041 193 T CB 2.022 70.832 68.868 -0.097 0.000 1.417 193 T HN 1.053 nan 8.240 nan 0.000 0.510 194 G N 0.276 109.044 108.800 -0.053 0.000 2.649 194 G HA2 0.602 4.560 3.960 -0.002 0.000 0.290 194 G HA3 0.602 4.560 3.960 -0.002 0.000 0.290 194 G C -2.593 172.306 174.900 -0.002 0.000 1.426 194 G CA -0.833 44.239 45.100 -0.046 0.000 0.794 194 G HN 0.480 nan 8.290 nan 0.000 0.483 195 P HA 0.068 nan 4.420 nan 0.000 0.257 195 P C 0.420 177.735 177.300 0.024 0.000 1.241 195 P CA 0.330 63.443 63.100 0.022 0.000 0.816 195 P CB 0.565 32.274 31.700 0.016 0.000 1.150 196 N N 0.014 118.716 118.700 0.004 0.000 2.295 196 N HA 0.061 4.799 4.740 -0.002 0.000 0.221 196 N C 0.481 175.983 175.510 -0.013 0.000 1.129 196 N CA -0.046 53.001 53.050 -0.005 0.000 0.836 196 N CB 0.300 38.779 38.487 -0.013 0.000 1.040 196 N HN -0.056 nan 8.380 nan 0.000 0.494 197 K N -0.641 119.760 120.400 0.003 0.000 4.224 197 K HA 0.300 4.618 4.320 -0.002 0.000 0.207 197 K C 1.631 178.263 176.600 0.054 0.000 1.175 197 K CA 0.188 56.482 56.287 0.012 0.000 1.769 197 K CB -0.653 31.850 32.500 0.006 0.000 2.478 197 K HN -0.022 nan 8.250 nan 0.000 0.507 198 C N 1.591 120.940 119.300 0.081 0.000 2.432 198 C HA 0.090 4.548 4.460 -0.002 0.000 0.282 198 C C 2.294 177.390 174.990 0.176 0.000 1.388 198 C CA 0.467 59.585 59.018 0.166 0.000 1.777 198 C CB -0.965 26.762 27.740 -0.023 0.000 1.882 198 C HN 0.335 nan 8.230 nan 0.000 0.520 199 L N 0.626 121.908 121.223 0.098 0.000 2.492 199 L HA 0.154 4.493 4.340 -0.002 0.000 0.223 199 L C 1.891 178.914 176.870 0.255 0.000 1.132 199 L CA 1.015 55.938 54.840 0.139 0.000 0.850 199 L CB -0.699 41.388 42.059 0.047 0.000 0.966 199 L HN 0.484 nan 8.230 nan 0.000 0.454 200 G N 0.661 109.525 108.800 0.107 0.000 2.246 200 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.273 200 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.273 200 G C 0.120 175.079 174.900 0.098 0.000 1.055 200 G CA 0.223 45.306 45.100 -0.028 0.000 0.851 200 G HN 0.524 nan 8.290 nan 0.000 0.500 201 A N -0.289 122.580 122.820 0.081 0.000 2.350 201 A HA 1.029 5.348 4.320 -0.002 0.000 0.318 201 A C -2.115 175.488 177.584 0.031 0.000 1.132 201 A CA -1.550 50.530 52.037 0.072 0.000 0.811 201 A CB 1.866 20.912 19.000 0.076 0.000 1.313 201 A HN 0.163 nan 8.150 nan 0.000 0.454 202 P HA 0.405 nan 4.420 nan 0.000 0.274 202 P C -2.747 174.558 177.300 0.009 0.000 1.256 202 P CA -1.463 61.645 63.100 0.014 0.000 0.795 202 P CB -0.541 31.172 31.700 0.021 0.000 1.038 203 P HA 0.320 nan 4.420 nan 0.000 0.277 203 P C 0.616 177.920 177.300 0.007 0.000 1.240 203 P CA 0.347 63.447 63.100 -0.000 0.000 0.798 203 P CB 0.322 32.021 31.700 -0.001 0.000 0.979 204 G N -0.010 108.789 108.800 -0.001 0.000 2.902 204 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.215 204 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.215 204 G C -0.495 174.394 174.900 -0.018 0.000 0.976 204 G CA -0.386 44.719 45.100 0.007 0.000 0.794 204 G HN 0.395 nan 8.290 nan 0.000 0.557 205 L N 0.886 122.077 121.223 -0.054 0.000 2.301 205 L HA 0.823 5.162 4.340 -0.002 0.000 0.264 205 L C -0.309 176.485 176.870 -0.127 0.000 1.016 205 L CA -0.966 53.796 54.840 -0.130 0.000 0.821 205 L CB 2.420 44.385 42.059 -0.156 0.000 1.346 205 L HN 0.015 nan 8.230 nan 0.000 0.429 206 T N 1.700 116.146 114.554 -0.180 0.000 2.841 206 T HA 0.643 4.991 4.350 -0.002 0.000 0.283 206 T C -0.540 174.061 174.700 -0.164 0.000 1.000 206 T CA -0.492 61.519 62.100 -0.149 0.000 0.977 206 T CB 1.537 70.321 68.868 -0.140 0.000 0.979 206 T HN 0.359 nan 8.240 nan 0.000 0.446 207 M N 3.561 123.081 119.600 -0.135 0.000 2.181 207 M HA 0.530 5.009 4.480 -0.002 0.000 0.323 207 M C -0.641 175.591 176.300 -0.114 0.000 1.004 207 M CA -0.382 54.838 55.300 -0.133 0.000 0.941 207 M CB 1.919 34.430 32.600 -0.147 0.000 1.579 207 M HN 0.393 nan 8.290 nan 0.000 0.427 208 M N 2.439 121.987 119.600 -0.086 0.000 2.197 208 M HA 0.625 5.104 4.480 -0.002 0.000 0.301 208 M C -0.572 175.703 176.300 -0.041 0.000 0.987 208 M CA -0.423 54.840 55.300 -0.063 0.000 0.921 208 M CB 1.580 34.131 32.600 -0.082 0.000 1.569 208 M HN 0.798 nan 8.290 nan 0.000 0.431 209 G N 3.859 112.652 108.800 -0.011 0.000 2.339 209 G HA2 0.559 4.517 3.960 -0.002 0.000 0.287 209 G HA3 0.559 4.517 3.960 -0.002 0.000 0.287 209 G C -1.198 173.667 174.900 -0.059 0.000 1.163 209 G CA -0.379 44.699 45.100 -0.036 0.000 0.872 209 G HN 0.581 nan 8.290 nan 0.000 0.464 210 V N 2.327 122.186 119.914 -0.092 0.000 2.483 210 V HA 0.409 4.528 4.120 -0.002 0.000 0.297 210 V C 0.496 176.519 176.094 -0.118 0.000 1.027 210 V CA -0.955 61.197 62.300 -0.247 0.000 0.855 210 V CB 1.373 32.784 31.823 -0.687 0.000 0.995 210 V HN 1.031 nan 8.190 nan 0.000 0.424 211 S N 3.345 119.004 115.700 -0.068 0.000 2.593 211 S HA 0.245 4.714 4.470 -0.002 0.000 0.269 211 S C 0.906 175.592 174.600 0.145 0.000 1.334 211 S CA -0.374 57.853 58.200 0.044 0.000 1.015 211 S CB 1.135 64.361 63.200 0.044 0.000 0.912 211 S HN 0.671 nan 8.310 nan 0.000 0.541 212 E N 1.293 121.618 120.200 0.208 0.000 2.118 212 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 212 E C 2.053 178.803 176.600 0.250 0.000 0.992 212 E CA 1.108 57.679 56.400 0.284 0.000 0.804 212 E CB -0.317 29.488 29.700 0.176 0.000 0.741 212 E HN 0.819 nan 8.360 nan 0.000 0.458 213 R N 0.668 121.276 120.500 0.181 0.000 2.081 213 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 213 R C 2.212 178.691 176.300 0.299 0.000 1.131 213 R CA 1.439 57.665 56.100 0.209 0.000 0.960 213 R CB -0.173 30.206 30.300 0.131 0.000 0.856 213 R HN 0.129 nan 8.270 nan 0.000 0.436 214 A N -0.164 122.792 122.820 0.227 0.000 1.930 214 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 214 A C 1.913 179.507 177.584 0.017 0.000 1.175 214 A CA 1.172 53.259 52.037 0.083 0.000 0.627 214 A CB -0.998 17.970 19.000 -0.052 0.000 0.815 214 A HN 0.602 nan 8.150 nan 0.000 0.443 215 W N -0.203 121.142 121.300 0.076 0.000 2.338 215 W HA -0.169 4.490 4.660 -0.002 0.000 0.304 215 W C 2.775 179.325 176.519 0.052 0.000 1.212 215 W CA 1.403 58.783 57.345 0.059 0.000 1.264 215 W CB -0.068 29.430 29.460 0.063 0.000 1.142 215 W HN 0.408 nan 8.180 nan 0.000 0.512 216 A N 0.020 123.027 122.820 0.311 0.000 1.898 216 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 216 A C 1.913 179.583 177.584 0.142 0.000 1.181 216 A CA 1.842 54.000 52.037 0.202 0.000 0.620 216 A CB -0.814 18.289 19.000 0.171 0.000 0.819 216 A HN 0.278 nan 8.150 nan 0.000 0.442 217 K N -0.850 119.616 120.400 0.111 0.000 2.032 217 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 217 K C 2.118 178.711 176.600 -0.010 0.000 1.048 217 K CA 1.834 58.122 56.287 0.003 0.000 0.927 217 K CB -0.250 32.129 32.500 -0.202 0.000 0.712 217 K HN 0.529 nan 8.250 nan 0.000 0.441 218 M N 0.278 119.883 119.600 0.008 0.000 2.132 218 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 218 M C 2.010 178.358 176.300 0.081 0.000 1.065 218 M CA 1.625 56.934 55.300 0.015 0.000 1.122 218 M CB -0.149 32.451 32.600 0.000 0.000 1.365 218 M HN 0.026 nan 8.290 nan 0.000 0.411 219 K N 0.442 120.931 120.400 0.149 0.000 2.147 219 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 219 K C 1.830 178.480 176.600 0.083 0.000 1.049 219 K CA 1.340 57.708 56.287 0.135 0.000 0.936 219 K CB -0.186 32.409 32.500 0.157 0.000 0.722 219 K HN 0.288 nan 8.250 nan 0.000 0.446 220 A N 1.216 124.078 122.820 0.070 0.000 2.208 220 A HA -0.029 4.290 4.320 -0.002 0.000 0.209 220 A C 0.657 178.263 177.584 0.037 0.000 1.161 220 A CA 0.111 52.178 52.037 0.051 0.000 0.782 220 A CB -0.189 18.843 19.000 0.053 0.000 0.816 220 A HN 0.161 nan 8.150 nan 0.000 0.477 221 N N 0.971 119.688 118.700 0.028 0.000 2.415 221 N HA 0.210 4.949 4.740 -0.002 0.000 0.246 221 N C -1.792 173.732 175.510 0.023 0.000 1.078 221 N CA -2.248 50.811 53.050 0.015 0.000 0.942 221 N CB 1.267 39.747 38.487 -0.013 0.000 1.140 221 N HN 0.041 nan 8.380 nan 0.000 0.501 222 P HA -0.041 nan 4.420 nan 0.000 0.233 222 P C 0.881 178.199 177.300 0.030 0.000 1.167 222 P CA 0.781 63.899 63.100 0.030 0.000 0.770 222 P CB 0.404 32.123 31.700 0.030 0.000 0.837 223 L N -1.159 120.081 121.223 0.027 0.000 2.558 223 L HA 0.199 4.538 4.340 -0.002 0.000 0.225 223 L C 1.305 178.177 176.870 0.004 0.000 1.128 223 L CA -0.310 54.548 54.840 0.031 0.000 0.868 223 L CB -0.707 41.383 42.059 0.052 0.000 1.006 223 L HN -0.148 nan 8.230 nan 0.000 0.454 224 A N 1.220 124.033 122.820 -0.012 0.000 2.520 224 A HA 0.291 4.610 4.320 -0.002 0.000 0.245 224 A C -2.114 175.467 177.584 -0.005 0.000 1.072 224 A CA -0.983 51.030 52.037 -0.040 0.000 0.761 224 A CB -0.560 18.429 19.000 -0.019 0.000 1.004 224 A HN -0.027 nan 8.150 nan 0.000 0.499 225 P HA 0.140 nan 4.420 nan 0.000 0.261 225 P C -0.319 177.021 177.300 0.067 0.000 1.173 225 P CA 0.703 63.819 63.100 0.026 0.000 0.760 225 P CB 0.340 32.048 31.700 0.013 0.000 0.783 226 R N 2.500 123.044 120.500 0.074 0.000 2.725 226 R HA 0.665 5.003 4.340 -0.002 0.000 0.277 226 R C -0.491 175.861 176.300 0.086 0.000 0.987 226 R CA -0.930 55.222 56.100 0.087 0.000 0.901 226 R CB 1.746 32.085 30.300 0.066 0.000 1.207 226 R HN 0.450 nan 8.270 nan 0.000 0.463 227 A N 1.100 123.979 122.820 0.099 0.000 2.466 227 A HA -0.166 4.152 4.320 -0.002 0.000 0.295 227 A C -0.215 177.433 177.584 0.106 0.000 1.465 227 A CA 1.445 53.540 52.037 0.098 0.000 0.744 227 A CB -1.296 17.741 19.000 0.061 0.000 1.098 227 A HN 0.547 nan 8.150 nan 0.000 0.402 228 S N -0.241 115.552 115.700 0.154 0.000 2.537 228 S HA 0.592 5.061 4.470 -0.002 0.000 0.271 228 S C 0.959 175.677 174.600 0.198 0.000 1.148 228 S CA -0.067 58.209 58.200 0.126 0.000 0.868 228 S CB 0.672 63.929 63.200 0.095 0.000 1.115 228 S HN 0.543 nan 8.310 nan 0.000 0.461 229 M N 2.753 122.414 119.600 0.101 0.000 2.195 229 M HA -0.020 4.459 4.480 -0.002 0.000 0.260 229 M C 1.408 177.806 176.300 0.163 0.000 1.066 229 M CA 1.650 57.014 55.300 0.107 0.000 1.089 229 M CB -1.244 31.337 32.600 -0.031 0.000 1.377 229 M HN 0.684 nan 8.290 nan 0.000 0.411 230 L N -1.059 120.223 121.223 0.097 0.000 2.599 230 L HA 0.033 4.372 4.340 -0.002 0.000 0.230 230 L C 0.981 177.896 176.870 0.075 0.000 1.141 230 L CA -0.267 54.599 54.840 0.043 0.000 0.877 230 L CB -0.391 41.659 42.059 -0.014 0.000 1.009 230 L HN 0.064 nan 8.230 nan 0.000 0.447 231 S N -0.119 115.694 115.700 0.188 0.000 2.465 231 S HA 0.330 4.799 4.470 -0.002 0.000 0.279 231 S C 1.100 175.877 174.600 0.294 0.000 1.201 231 S CA -0.502 57.831 58.200 0.222 0.000 1.053 231 S CB 0.861 64.228 63.200 0.278 0.000 0.953 231 S HN 0.168 nan 8.310 nan 0.000 0.488 232 I N 5.088 125.776 120.570 0.197 0.000 2.628 232 I HA -0.042 4.127 4.170 -0.002 0.000 0.255 232 I C 2.233 178.593 176.117 0.404 0.000 1.119 232 I CA 0.625 62.058 61.300 0.222 0.000 1.448 232 I CB -0.276 37.729 38.000 0.007 0.000 1.133 232 I HN 0.698 nan 8.210 nan 0.000 0.438 233 V N -1.519 118.605 119.914 0.350 0.000 2.490 233 V HA -0.224 3.894 4.120 -0.002 0.000 0.250 233 V C 1.758 178.044 176.094 0.320 0.000 1.061 233 V CA 1.870 64.444 62.300 0.455 0.000 1.064 233 V CB -0.856 31.154 31.823 0.312 0.000 0.670 233 V HN 0.282 nan 8.190 nan 0.000 0.461 234 D N -0.339 120.216 120.400 0.259 0.000 2.218 234 D HA -0.122 4.517 4.640 -0.002 0.000 0.204 234 D C 1.466 177.744 176.300 -0.036 0.000 0.976 234 D CA 1.412 55.463 54.000 0.084 0.000 0.853 234 D CB -0.318 40.512 40.800 0.051 0.000 0.939 234 D HN 0.760 nan 8.370 nan 0.000 0.481 235 W N 1.297 122.699 121.300 0.170 0.000 3.290 235 W HA 0.179 4.838 4.660 -0.003 0.000 0.287 235 W C 1.964 178.616 176.519 0.221 0.000 1.288 235 W CA -0.424 57.026 57.345 0.176 0.000 1.725 235 W CB -0.077 29.513 29.460 0.216 0.000 1.103 235 W HN 0.014 nan 8.180 nan 0.000 0.670 236 E N 1.043 121.431 120.200 0.315 0.000 2.114 236 E HA -0.274 4.075 4.350 -0.002 0.000 0.199 236 E C 0.777 177.436 176.600 0.099 0.000 1.008 236 E CA 1.739 58.177 56.400 0.063 0.000 0.810 236 E CB -0.197 29.303 29.700 -0.335 0.000 0.739 236 E HN 0.416 nan 8.360 nan 0.000 0.456 237 N N -1.121 117.560 118.700 -0.032 0.000 2.205 237 N HA 0.183 4.921 4.740 -0.002 0.000 0.201 237 N C 0.963 176.177 175.510 -0.493 0.000 1.128 237 N CA 0.341 53.242 53.050 -0.248 0.000 0.867 237 N CB 0.794 39.107 38.487 -0.290 0.000 0.996 237 N HN 0.101 nan 8.380 nan 0.000 0.503 238 A N 1.444 124.151 122.820 -0.189 0.000 2.125 238 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 238 A C 1.733 179.260 177.584 -0.094 0.000 1.156 238 A CA 0.646 52.537 52.037 -0.243 0.000 0.671 238 A CB -0.827 18.160 19.000 -0.021 0.000 0.794 238 A HN 0.683 nan 8.150 nan 0.000 0.459 239 W N -0.380 121.045 121.300 0.208 0.000 2.392 239 W HA 0.041 4.699 4.660 -0.002 0.000 0.279 239 W C 0.695 177.298 176.519 0.139 0.000 1.225 239 W CA 0.660 58.184 57.345 0.298 0.000 1.233 239 W CB -1.182 28.394 29.460 0.194 0.000 1.122 239 W HN 0.346 nan 8.180 nan 0.000 0.561 240 S N 2.413 117.538 115.700 -0.959 0.000 2.528 240 S HA 0.134 4.603 4.470 -0.002 0.000 0.277 240 S C 1.590 175.913 174.600 -0.461 0.000 1.297 240 S CA -0.351 57.272 58.200 -0.963 0.000 1.052 240 S CB 1.000 63.344 63.200 -1.426 0.000 0.917 240 S HN 0.347 nan 8.310 nan 0.000 0.492 241 R N 2.952 123.316 120.500 -0.226 0.000 2.249 241 R HA -0.062 4.276 4.340 -0.002 0.000 0.230 241 R C -0.103 176.077 176.300 -0.199 0.000 1.121 241 R CA 1.605 57.611 56.100 -0.157 0.000 0.997 241 R CB -0.325 29.947 30.300 -0.047 0.000 0.867 241 R HN 0.502 nan 8.270 nan 0.000 0.465 242 D N 0.193 120.444 120.400 -0.248 0.000 2.340 242 D HA 0.125 4.764 4.640 -0.002 0.000 0.217 242 D C -0.232 175.911 176.300 -0.261 0.000 1.081 242 D CA 0.412 54.287 54.000 -0.208 0.000 0.842 242 D CB 0.442 41.138 40.800 -0.173 0.000 0.934 242 D HN 0.103 nan 8.370 nan 0.000 0.511 243 K N 1.262 121.434 120.400 -0.381 0.000 2.328 243 K HA 0.437 4.756 4.320 -0.002 0.000 0.246 243 K C -2.443 173.862 176.600 -0.490 0.000 0.955 243 K CA -1.722 54.318 56.287 -0.412 0.000 0.817 243 K CB 2.430 34.623 32.500 -0.511 0.000 1.208 243 K HN -0.101 nan 8.250 nan 0.000 0.432 244 P HA 0.330 nan 4.420 nan 0.000 0.278 244 P C -0.788 176.127 177.300 -0.641 0.000 1.266 244 P CA -0.401 62.525 63.100 -0.289 0.000 0.807 244 P CB 0.449 32.100 31.700 -0.081 0.000 1.094 245 F N -0.268 119.486 119.950 -0.327 0.000 2.420 245 F HA 0.321 4.846 4.527 -0.002 0.000 0.342 245 F C -1.050 174.403 175.800 -0.580 0.000 1.113 245 F CA -1.909 55.715 58.000 -0.625 0.000 1.059 245 F CB 0.271 38.934 39.000 -0.562 0.000 1.128 245 F HN 0.228 nan 8.300 nan 0.000 0.475 246 P HA -0.172 nan 4.420 nan 0.000 0.216 246 P C -0.520 176.748 177.300 -0.052 0.000 1.154 246 P CA 1.689 64.494 63.100 -0.493 0.000 0.865 246 P CB 0.045 31.230 31.700 -0.859 0.000 0.789 247 F N -5.815 114.127 119.950 -0.014 0.000 2.692 247 F HA 0.549 5.075 4.527 -0.002 0.000 0.320 247 F C -0.499 175.360 175.800 0.098 0.000 1.123 247 F CA -1.431 56.633 58.000 0.106 0.000 0.961 247 F CB 0.047 39.145 39.000 0.163 0.000 1.383 247 F HN -0.564 nan 8.300 nan 0.000 0.483 248 T N 3.668 118.405 114.554 0.305 0.000 2.829 248 T HA 0.204 4.553 4.350 -0.002 0.000 0.293 248 T C -2.268 172.361 174.700 -0.119 0.000 0.970 248 T CA -0.491 61.626 62.100 0.028 0.000 1.168 248 T CB -0.232 68.674 68.868 0.063 0.000 0.911 248 T HN 0.378 nan 8.240 nan 0.000 0.535 249 P HA 0.175 nan 4.420 nan 0.000 0.274 249 P C -0.519 176.649 177.300 -0.219 0.000 1.237 249 P CA -0.600 62.066 63.100 -0.724 0.000 0.793 249 P CB 0.580 31.768 31.700 -0.853 0.000 0.977 250 S N 1.089 116.858 115.700 0.116 0.000 3.517 250 S HA 0.061 4.530 4.470 -0.002 0.000 0.284 250 S C 1.747 176.445 174.600 0.162 0.000 1.260 250 S CA -0.537 57.771 58.200 0.180 0.000 0.975 250 S CB -0.913 62.444 63.200 0.261 0.000 1.540 250 S HN 0.203 nan 8.310 nan 0.000 0.506 251 V N 2.924 122.851 119.914 0.022 0.000 2.282 251 V HA -0.224 3.894 4.120 -0.002 0.000 0.249 251 V C 2.346 178.530 176.094 0.149 0.000 1.057 251 V CA 2.238 64.547 62.300 0.016 0.000 1.032 251 V CB -0.792 30.854 31.823 -0.295 0.000 0.645 251 V HN 0.713 nan 8.190 nan 0.000 0.447 252 S N -0.766 114.987 115.700 0.089 0.000 2.368 252 S HA -0.158 4.311 4.470 -0.002 0.000 0.224 252 S C 1.925 176.591 174.600 0.110 0.000 1.029 252 S CA 1.144 59.401 58.200 0.095 0.000 0.988 252 S CB -0.304 62.934 63.200 0.063 0.000 0.838 252 S HN 0.632 nan 8.310 nan 0.000 0.462 253 E N 1.256 121.523 120.200 0.111 0.000 2.110 253 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 253 E C 2.003 178.668 176.600 0.107 0.000 0.988 253 E CA 0.690 57.148 56.400 0.098 0.000 0.804 253 E CB -0.345 29.407 29.700 0.085 0.000 0.745 253 E HN 0.402 nan 8.360 nan 0.000 0.458 254 I N 1.636 122.308 120.570 0.170 0.000 2.286 254 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 254 I C 1.796 177.988 176.117 0.126 0.000 1.115 254 I CA 1.004 62.401 61.300 0.161 0.000 1.392 254 I CB -1.146 37.048 38.000 0.324 0.000 1.065 254 I HN 0.138 nan 8.210 nan 0.000 0.418 255 N N 0.596 119.396 118.700 0.167 0.000 2.069 255 N HA -0.156 4.583 4.740 -0.002 0.000 0.191 255 N C 2.001 177.565 175.510 0.089 0.000 1.031 255 N CA 1.374 54.502 53.050 0.130 0.000 0.852 255 N CB -0.362 38.207 38.487 0.138 0.000 1.018 255 N HN 0.406 nan 8.380 nan 0.000 0.423 256 G N 1.032 109.883 108.800 0.085 0.000 2.402 256 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.216 256 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.216 256 G C 1.447 176.388 174.900 0.068 0.000 1.162 256 G CA 0.342 45.487 45.100 0.075 0.000 0.777 256 G HN 0.145 nan 8.290 nan 0.000 0.539 257 L N 1.076 122.331 121.223 0.053 0.000 2.046 257 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 257 L C 2.259 179.148 176.870 0.032 0.000 1.077 257 L CA 2.465 57.326 54.840 0.035 0.000 0.747 257 L CB -0.654 41.404 42.059 -0.001 0.000 0.896 257 L HN 0.267 nan 8.230 nan 0.000 0.432 258 D N -1.027 119.387 120.400 0.024 0.000 2.126 258 D HA -0.214 4.425 4.640 -0.002 0.000 0.190 258 D C 2.078 178.399 176.300 0.036 0.000 1.001 258 D CA 1.962 55.975 54.000 0.020 0.000 0.841 258 D CB -0.101 40.711 40.800 0.021 0.000 0.949 258 D HN 0.214 nan 8.370 nan 0.000 0.446 259 V N 0.633 120.576 119.914 0.047 0.000 2.307 259 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 259 V C 2.601 178.726 176.094 0.051 0.000 1.045 259 V CA 1.795 64.123 62.300 0.046 0.000 1.024 259 V CB -1.026 30.830 31.823 0.055 0.000 0.651 259 V HN 0.361 nan 8.190 nan 0.000 0.449 260 A N -0.113 122.754 122.820 0.078 0.000 1.908 260 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 260 A C 2.218 179.867 177.584 0.107 0.000 1.181 260 A CA 1.921 54.022 52.037 0.108 0.000 0.627 260 A CB -0.569 18.513 19.000 0.136 0.000 0.818 260 A HN 0.512 nan 8.150 nan 0.000 0.445 261 L N -0.672 120.610 121.223 0.097 0.000 2.056 261 L HA -0.179 4.159 4.340 -0.002 0.000 0.207 261 L C 2.158 179.105 176.870 0.127 0.000 1.078 261 L CA 1.312 56.233 54.840 0.135 0.000 0.749 261 L CB -0.686 41.432 42.059 0.099 0.000 0.901 261 L HN 0.272 nan 8.230 nan 0.000 0.433 262 D N 0.339 120.779 120.400 0.067 0.000 2.116 262 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 262 D C 2.375 178.681 176.300 0.010 0.000 0.998 262 D CA 1.336 55.355 54.000 0.032 0.000 0.836 262 D CB -0.260 40.548 40.800 0.014 0.000 0.951 262 D HN 0.239 nan 8.370 nan 0.000 0.449 263 L N -0.551 120.666 121.223 -0.010 0.000 2.046 263 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 263 L C 2.490 179.339 176.870 -0.034 0.000 1.077 263 L CA 1.170 55.958 54.840 -0.087 0.000 0.747 263 L CB -0.607 41.301 42.059 -0.252 0.000 0.896 263 L HN 0.108 nan 8.230 nan 0.000 0.432 264 Y N 0.734 120.988 120.300 -0.078 0.000 2.114 264 Y HA -0.232 4.317 4.550 -0.002 0.000 0.284 264 Y C 2.458 178.319 175.900 -0.065 0.000 1.143 264 Y CA 1.514 59.585 58.100 -0.048 0.000 1.135 264 Y CB -0.003 38.470 38.460 0.023 0.000 0.980 264 Y HN -0.020 nan 8.280 nan 0.000 0.499 265 L N 0.138 121.349 121.223 -0.020 0.000 2.093 265 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 265 L C 2.025 178.810 176.870 -0.142 0.000 1.085 265 L CA 1.134 55.905 54.840 -0.116 0.000 0.755 265 L CB -0.641 41.419 42.059 0.003 0.000 0.904 265 L HN 0.286 nan 8.230 nan 0.000 0.435 266 N N 0.016 118.658 118.700 -0.098 0.000 2.142 266 N HA -0.206 4.533 4.740 -0.002 0.000 0.186 266 N C 1.776 177.209 175.510 -0.129 0.000 1.023 266 N CA 1.171 54.163 53.050 -0.097 0.000 0.852 266 N CB -0.092 38.353 38.487 -0.070 0.000 0.998 266 N HN 0.395 nan 8.380 nan 0.000 0.424 267 E N 0.065 120.172 120.200 -0.155 0.000 2.106 267 E HA 0.012 4.361 4.350 -0.002 0.000 0.192 267 E C -0.117 176.351 176.600 -0.219 0.000 0.984 267 E CA 0.724 57.027 56.400 -0.163 0.000 0.806 267 E CB 0.091 29.704 29.700 -0.146 0.000 0.750 267 E HN 0.281 nan 8.360 nan 0.000 0.458 268 G N 0.531 109.137 108.800 -0.324 0.000 3.444 268 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.685 268 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.685 268 G C -2.204 172.314 174.900 -0.636 0.000 1.145 268 G CA -0.330 44.528 45.100 -0.402 0.000 0.973 268 G HN 0.005 nan 8.290 nan 0.000 0.525 269 P HA -0.131 nan 4.420 nan 0.000 0.216 269 P C 1.633 177.891 177.300 -1.736 0.000 1.157 269 P CA 1.736 64.003 63.100 -1.388 0.000 0.880 269 P CB 0.250 31.282 31.700 -1.113 0.000 0.791 270 E N -0.451 118.950 120.200 -1.332 0.000 2.097 270 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 270 E C 1.925 178.261 176.600 -0.439 0.000 1.000 270 E CA 1.594 57.478 56.400 -0.859 0.000 0.804 270 E CB -0.677 28.785 29.700 -0.396 0.000 0.740 270 E HN 0.096 nan 8.360 nan 0.000 0.454 271 A N 0.161 122.759 122.820 -0.369 0.000 1.930 271 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 271 A C 2.402 179.917 177.584 -0.115 0.000 1.175 271 A CA 1.396 53.322 52.037 -0.186 0.000 0.627 271 A CB -0.553 18.348 19.000 -0.164 0.000 0.815 271 A HN 0.226 nan 8.150 nan 0.000 0.443 272 V N -1.214 118.577 119.914 -0.205 0.000 2.295 272 V HA -0.271 3.847 4.120 -0.002 0.000 0.246 272 V C 2.452 178.713 176.094 0.278 0.000 1.049 272 V CA 1.757 64.085 62.300 0.047 0.000 1.024 272 V CB -1.113 30.747 31.823 0.062 0.000 0.648 272 V HN 0.792 nan 8.190 nan 0.000 0.447 273 W N 0.360 121.715 121.300 0.091 0.000 2.363 273 W HA -0.093 4.566 4.660 -0.002 0.000 0.296 273 W C 2.740 179.317 176.519 0.096 0.000 1.212 273 W CA 1.193 58.571 57.345 0.055 0.000 1.260 273 W CB -1.651 27.806 29.460 -0.004 0.000 1.131 273 W HN 0.326 nan 8.180 nan 0.000 0.530 274 A N 1.653 124.625 122.820 0.254 0.000 1.902 274 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 274 A C 2.192 179.859 177.584 0.137 0.000 1.181 274 A CA 2.470 54.602 52.037 0.157 0.000 0.623 274 A CB -0.900 18.147 19.000 0.077 0.000 0.818 274 A HN 0.433 nan 8.150 nan 0.000 0.443 275 R N -1.658 118.928 120.500 0.143 0.000 2.115 275 R HA -0.067 4.272 4.340 -0.002 0.000 0.226 275 R C 1.867 178.221 176.300 0.091 0.000 1.100 275 R CA 1.519 57.673 56.100 0.090 0.000 0.980 275 R CB -0.768 29.567 30.300 0.059 0.000 0.875 275 R HN 0.545 nan 8.270 nan 0.000 0.445 276 H N 1.588 120.724 119.070 0.110 0.000 2.270 276 H HA 0.016 4.570 4.556 -0.002 0.000 0.299 276 H C 2.357 177.713 175.328 0.046 0.000 1.077 276 H CA 2.501 58.613 56.048 0.106 0.000 1.294 276 H CB -0.260 29.585 29.762 0.139 0.000 1.371 276 H HN 0.419 nan 8.280 nan 0.000 0.491 277 A N 0.379 123.313 122.820 0.190 0.000 1.908 277 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 277 A C 2.310 179.907 177.584 0.022 0.000 1.181 277 A CA 1.646 53.733 52.037 0.084 0.000 0.627 277 A CB -0.781 18.270 19.000 0.085 0.000 0.818 277 A HN 0.339 nan 8.150 nan 0.000 0.445 278 L N -0.291 120.947 121.223 0.025 0.000 2.056 278 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 278 L C 2.523 179.355 176.870 -0.064 0.000 1.078 278 L CA 2.699 57.532 54.840 -0.012 0.000 0.749 278 L CB -0.970 41.089 42.059 0.001 0.000 0.901 278 L HN 0.390 nan 8.230 nan 0.000 0.433 279 T N -0.118 114.382 114.554 -0.089 0.000 2.684 279 T HA -0.215 4.133 4.350 -0.002 0.000 0.267 279 T C 1.900 176.350 174.700 -0.417 0.000 1.036 279 T CA 1.531 63.512 62.100 -0.198 0.000 1.148 279 T CB -0.636 68.134 68.868 -0.163 0.000 0.863 279 T HN 0.512 nan 8.240 nan 0.000 0.436 280 A N 1.454 124.027 122.820 -0.413 0.000 1.902 280 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 280 A C 2.241 179.727 177.584 -0.164 0.000 1.181 280 A CA 1.952 53.757 52.037 -0.385 0.000 0.623 280 A CB -0.564 18.398 19.000 -0.064 0.000 0.818 280 A HN 0.490 nan 8.150 nan 0.000 0.443 281 K N -0.308 120.033 120.400 -0.098 0.000 2.026 281 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 281 K C 2.164 178.731 176.600 -0.054 0.000 1.048 281 K CA 1.281 57.537 56.287 -0.051 0.000 0.929 281 K CB -0.341 32.141 32.500 -0.029 0.000 0.713 281 K HN 0.364 nan 8.250 nan 0.000 0.439 282 A N 1.030 123.806 122.820 -0.073 0.000 1.902 282 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 282 A C 2.085 179.639 177.584 -0.051 0.000 1.181 282 A CA 1.786 53.789 52.037 -0.057 0.000 0.623 282 A CB -0.533 18.432 19.000 -0.059 0.000 0.818 282 A HN 0.462 nan 8.150 nan 0.000 0.443 283 M N -0.075 119.473 119.600 -0.086 0.000 2.065 283 M HA -0.153 4.325 4.480 -0.002 0.000 0.259 283 M C 2.131 178.431 176.300 0.000 0.000 1.069 283 M CA 1.810 57.091 55.300 -0.031 0.000 1.110 283 M CB -0.420 32.168 32.600 -0.021 0.000 1.328 283 M HN 0.389 nan 8.290 nan 0.000 0.405 284 R N -0.420 120.080 120.500 -0.001 0.000 2.091 284 R HA -0.134 4.204 4.340 -0.002 0.000 0.238 284 R C 2.227 178.531 176.300 0.006 0.000 1.136 284 R CA 1.557 57.666 56.100 0.014 0.000 0.959 284 R CB -0.944 29.365 30.300 0.015 0.000 0.856 284 R HN 0.552 nan 8.270 nan 0.000 0.437 285 A N 0.811 123.628 122.820 -0.004 0.000 1.883 285 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 285 A C 2.412 179.996 177.584 -0.001 0.000 1.186 285 A CA 1.947 53.982 52.037 -0.003 0.000 0.624 285 A CB -1.203 17.791 19.000 -0.009 0.000 0.822 285 A HN 0.493 nan 8.150 nan 0.000 0.444 286 G N -0.758 108.041 108.800 -0.002 0.000 2.421 286 G HA2 -0.090 3.868 3.960 -0.002 0.000 0.216 286 G HA3 -0.090 3.868 3.960 -0.002 0.000 0.216 286 G C 1.531 176.434 174.900 0.005 0.000 1.171 286 G CA 1.156 46.256 45.100 0.001 0.000 0.775 286 G HN 0.313 nan 8.290 nan 0.000 0.543 287 V N 0.943 120.861 119.914 0.007 0.000 2.287 287 V HA -0.210 3.908 4.120 -0.002 0.000 0.248 287 V C 3.187 179.288 176.094 0.012 0.000 1.053 287 V CA 2.481 64.786 62.300 0.008 0.000 1.027 287 V CB -0.850 30.981 31.823 0.012 0.000 0.646 287 V HN 0.399 nan 8.190 nan 0.000 0.447 288 T N 0.041 114.602 114.554 0.012 0.000 2.737 288 T HA -0.099 4.250 4.350 -0.002 0.000 0.265 288 T C 2.028 176.733 174.700 0.009 0.000 1.038 288 T CA 1.485 63.592 62.100 0.012 0.000 1.144 288 T CB -0.414 68.460 68.868 0.010 0.000 0.866 288 T HN 0.564 nan 8.240 nan 0.000 0.434 289 A N 2.341 125.164 122.820 0.006 0.000 1.933 289 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 289 A C 2.314 179.902 177.584 0.006 0.000 1.175 289 A CA 1.867 53.907 52.037 0.005 0.000 0.628 289 A CB -0.766 18.236 19.000 0.002 0.000 0.814 289 A HN 0.715 nan 8.150 nan 0.000 0.444 290 M N -2.896 116.709 119.600 0.007 0.000 2.562 290 M HA 0.338 4.816 4.480 -0.002 0.000 0.257 290 M C 1.162 177.469 176.300 0.012 0.000 1.099 290 M CA 1.416 56.722 55.300 0.009 0.000 1.099 290 M CB 0.080 32.685 32.600 0.009 0.000 1.427 290 M HN 0.696 nan 8.290 nan 0.000 0.489 291 G N 1.361 110.169 108.800 0.013 0.000 2.159 291 G HA2 -0.086 3.872 3.960 -0.002 0.000 0.170 291 G HA3 -0.086 3.872 3.960 -0.002 0.000 0.170 291 G C -0.279 174.632 174.900 0.019 0.000 1.007 291 G CA -0.241 44.868 45.100 0.015 0.000 0.672 291 G HN 0.428 nan 8.290 nan 0.000 0.507 292 L N 0.621 121.856 121.223 0.019 0.000 2.365 292 L HA 0.792 5.130 4.340 -0.002 0.000 0.267 292 L C 0.444 177.331 176.870 0.030 0.000 1.033 292 L CA -0.976 53.880 54.840 0.026 0.000 0.802 292 L CB 1.845 43.917 42.059 0.022 0.000 1.267 292 L HN 0.095 nan 8.230 nan 0.000 0.457 293 S N 0.024 115.751 115.700 0.044 0.000 2.473 293 S HA 0.410 4.879 4.470 -0.002 0.000 0.307 293 S C -0.397 174.251 174.600 0.080 0.000 1.094 293 S CA -0.637 57.593 58.200 0.050 0.000 1.070 293 S CB 1.819 65.047 63.200 0.047 0.000 1.019 293 S HN 0.233 nan 8.310 nan 0.000 0.480 294 V N 4.887 124.845 119.914 0.073 0.000 2.673 294 V HA -0.028 4.091 4.120 -0.002 0.000 0.303 294 V C 1.329 177.521 176.094 0.163 0.000 1.046 294 V CA 0.095 62.462 62.300 0.111 0.000 1.126 294 V CB 0.323 32.194 31.823 0.080 0.000 0.934 294 V HN 1.056 nan 8.190 nan 0.000 0.487 295 W N 4.253 125.559 121.300 0.010 0.000 2.355 295 W HA -0.088 4.570 4.660 -0.002 0.000 0.309 295 W C 1.344 177.878 176.519 0.025 0.000 1.206 295 W CA 0.930 58.286 57.345 0.019 0.000 1.284 295 W CB 0.035 29.510 29.460 0.024 0.000 1.145 295 W HN 0.682 nan 8.180 nan 0.000 0.502 296 A N 0.979 123.894 122.820 0.159 0.000 2.587 296 A HA 0.222 4.541 4.320 -0.002 0.000 0.235 296 A C 1.321 178.864 177.584 -0.070 0.000 1.044 296 A CA 0.820 52.880 52.037 0.037 0.000 0.754 296 A CB 0.212 19.263 19.000 0.084 0.000 0.968 296 A HN 0.526 nan 8.150 nan 0.000 0.509 297 A N 2.209 124.969 122.820 -0.100 0.000 2.019 297 A HA 0.266 4.585 4.320 -0.002 0.000 0.219 297 A C 1.314 178.865 177.584 -0.055 0.000 1.164 297 A CA 1.736 53.710 52.037 -0.104 0.000 0.644 297 A CB -0.547 18.398 19.000 -0.091 0.000 0.805 297 A HN 2.032 nan 8.150 nan 0.000 0.449 298 S N -2.533 113.150 115.700 -0.027 0.000 2.564 298 S HA 0.433 4.902 4.470 -0.002 0.000 0.274 298 S C -0.080 174.520 174.600 -0.000 0.000 1.124 298 S CA 0.067 58.259 58.200 -0.014 0.000 0.869 298 S CB 1.460 64.654 63.200 -0.010 0.000 1.105 298 S HN 0.142 nan 8.310 nan 0.000 0.472 299 D N 1.501 121.902 120.400 0.001 0.000 2.218 299 D HA -0.125 4.514 4.640 -0.002 0.000 0.204 299 D C 2.029 178.332 176.300 0.004 0.000 0.976 299 D CA 1.889 55.892 54.000 0.006 0.000 0.853 299 D CB -0.013 40.789 40.800 0.004 0.000 0.939 299 D HN 0.619 nan 8.370 nan 0.000 0.481 300 S N -0.100 115.601 115.700 0.002 0.000 2.447 300 S HA -0.158 4.311 4.470 -0.002 0.000 0.233 300 S C 1.997 176.597 174.600 0.001 0.000 1.006 300 S CA 0.856 59.057 58.200 0.002 0.000 0.957 300 S CB -0.772 62.430 63.200 0.003 0.000 0.773 300 S HN 0.600 nan 8.310 nan 0.000 0.507 301 I N -1.156 119.417 120.570 0.005 0.000 3.956 301 I HA 0.558 4.726 4.170 -0.002 0.000 0.333 301 I C 0.710 176.829 176.117 0.003 0.000 1.302 301 I CA -0.675 60.629 61.300 0.007 0.000 1.122 301 I CB -0.177 37.835 38.000 0.020 0.000 1.013 301 I HN 0.213 nan 8.210 nan 0.000 0.405 302 A N 1.422 124.244 122.820 0.004 0.000 2.440 302 A HA 0.401 4.720 4.320 -0.002 0.000 0.251 302 A C 0.494 178.047 177.584 -0.050 0.000 1.089 302 A CA -0.007 52.035 52.037 0.009 0.000 0.779 302 A CB 0.339 19.356 19.000 0.028 0.000 1.022 302 A HN 0.424 nan 8.150 nan 0.000 0.492 303 S N 2.595 118.233 115.700 -0.103 0.000 2.549 303 S HA 0.328 4.796 4.470 -0.002 0.000 0.279 303 S C -1.200 173.320 174.600 -0.134 0.000 1.321 303 S CA -0.979 57.053 58.200 -0.280 0.000 1.054 303 S CB 0.514 63.290 63.200 -0.705 0.000 0.899 303 S HN 0.575 nan 8.310 nan 0.000 0.497 304 P HA 0.071 nan 4.420 nan 0.000 0.245 304 P C 0.741 178.100 177.300 0.098 0.000 1.212 304 P CA 0.556 63.652 63.100 -0.007 0.000 0.774 304 P CB -0.197 31.495 31.700 -0.013 0.000 0.999 305 T N -5.423 109.145 114.554 0.022 0.000 3.040 305 T HA 0.223 4.571 4.350 -0.002 0.000 0.266 305 T C 0.275 175.065 174.700 0.149 0.000 1.005 305 T CA 0.009 62.206 62.100 0.162 0.000 0.906 305 T CB -0.101 68.828 68.868 0.103 0.000 1.082 305 T HN -0.122 nan 8.240 nan 0.000 0.531 306 T N 1.523 116.144 114.554 0.112 0.000 3.291 306 T HA 0.440 4.789 4.350 -0.002 0.000 0.344 306 T C -1.321 173.422 174.700 0.072 0.000 1.293 306 T CA -0.573 61.538 62.100 0.020 0.000 1.108 306 T CB 2.038 71.006 68.868 0.167 0.000 1.231 306 T HN 0.076 nan 8.240 nan 0.000 0.474 307 T N 2.637 117.199 114.554 0.014 0.000 2.758 307 T HA 0.698 5.047 4.350 -0.002 0.000 0.285 307 T C -0.049 174.656 174.700 0.009 0.000 0.981 307 T CA -0.542 61.619 62.100 0.102 0.000 0.965 307 T CB 1.177 70.182 68.868 0.228 0.000 0.927 307 T HN 0.794 nan 8.240 nan 0.000 0.448 308 A N 3.355 126.203 122.820 0.048 0.000 2.290 308 A HA 0.708 5.027 4.320 -0.002 0.000 0.310 308 A C -0.287 177.336 177.584 0.066 0.000 1.202 308 A CA -0.592 51.445 52.037 0.001 0.000 0.837 308 A CB 0.556 19.536 19.000 -0.033 0.000 1.139 308 A HN 0.682 nan 8.150 nan 0.000 0.509 309 V N 3.548 123.460 119.914 -0.003 0.000 2.384 309 V HA 0.359 4.477 4.120 -0.002 0.000 0.287 309 V C 0.636 176.777 176.094 0.078 0.000 1.020 309 V CA -0.720 61.604 62.300 0.041 0.000 0.850 309 V CB 1.349 33.149 31.823 -0.038 0.000 0.987 309 V HN 1.004 nan 8.190 nan 0.000 0.436 310 R N 2.770 123.395 120.500 0.209 0.000 2.522 310 R HA 0.159 4.498 4.340 -0.002 0.000 0.284 310 R C -0.077 176.307 176.300 0.141 0.000 1.032 310 R CA -0.076 56.199 56.100 0.291 0.000 1.049 310 R CB 0.436 30.943 30.300 0.345 0.000 0.956 310 R HN 0.787 nan 8.270 nan 0.000 0.422 311 T N 8.115 122.735 114.554 0.110 0.000 2.799 311 T HA 0.160 4.508 4.350 -0.002 0.000 0.296 311 T C -2.163 172.585 174.700 0.080 0.000 0.947 311 T CA -0.992 61.148 62.100 0.067 0.000 1.141 311 T CB 0.937 69.830 68.868 0.041 0.000 0.891 311 T HN 0.513 nan 8.240 nan 0.000 0.533 312 P HA 0.034 nan 4.420 nan 0.000 0.268 312 P C 0.163 177.492 177.300 0.048 0.000 1.208 312 P CA -0.434 62.698 63.100 0.053 0.000 0.777 312 P CB 0.453 32.179 31.700 0.042 0.000 0.875 313 D N 1.251 121.677 120.400 0.043 0.000 2.455 313 D HA 0.076 4.715 4.640 -0.002 0.000 0.241 313 D C 1.277 177.595 176.300 0.031 0.000 1.138 313 D CA 1.576 55.597 54.000 0.036 0.000 0.877 313 D CB 0.197 41.015 40.800 0.030 0.000 1.187 313 D HN 0.683 nan 8.370 nan 0.000 0.451 314 G N 2.354 111.171 108.800 0.028 0.000 2.162 314 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.260 314 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.260 314 G C 0.219 175.134 174.900 0.026 0.000 0.976 314 G CA 0.347 45.462 45.100 0.024 0.000 0.655 314 G HN 0.531 nan 8.290 nan 0.000 0.533 315 V N 1.329 121.261 119.914 0.030 0.000 2.394 315 V HA 0.464 4.582 4.120 -0.002 0.000 0.282 315 V C 0.046 176.157 176.094 0.028 0.000 1.031 315 V CA -0.825 61.493 62.300 0.031 0.000 0.881 315 V CB 1.844 33.689 31.823 0.037 0.000 0.982 315 V HN 0.333 nan 8.190 nan 0.000 0.451 316 D N 4.008 124.424 120.400 0.026 0.000 2.336 316 D HA 0.043 4.681 4.640 -0.002 0.000 0.249 316 D C 1.008 177.323 176.300 0.025 0.000 1.213 316 D CA 0.020 54.033 54.000 0.022 0.000 0.870 316 D CB 1.338 42.149 40.800 0.019 0.000 1.076 316 D HN 0.640 nan 8.370 nan 0.000 0.483 317 E N 4.149 124.361 120.200 0.019 0.000 2.106 317 E HA -0.189 4.159 4.350 -0.002 0.000 0.192 317 E C 1.422 178.037 176.600 0.025 0.000 0.984 317 E CA 0.815 57.226 56.400 0.019 0.000 0.806 317 E CB 0.205 29.904 29.700 -0.002 0.000 0.750 317 E HN 0.568 nan 8.360 nan 0.000 0.458 318 K N 0.151 120.561 120.400 0.017 0.000 2.026 318 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 318 K C 2.091 178.707 176.600 0.026 0.000 1.048 318 K CA 1.283 57.581 56.287 0.018 0.000 0.929 318 K CB -0.190 32.315 32.500 0.009 0.000 0.713 318 K HN 0.074 nan 8.250 nan 0.000 0.439 319 A N 1.359 124.193 122.820 0.024 0.000 1.940 319 A HA -0.165 4.153 4.320 -0.002 0.000 0.219 319 A C 2.067 179.675 177.584 0.040 0.000 1.176 319 A CA 1.457 53.510 52.037 0.026 0.000 0.631 319 A CB -0.618 18.395 19.000 0.022 0.000 0.814 319 A HN 0.426 nan 8.150 nan 0.000 0.446 320 L N -0.278 120.977 121.223 0.053 0.000 1.994 320 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 320 L C 2.498 179.436 176.870 0.112 0.000 1.071 320 L CA 2.096 56.985 54.840 0.083 0.000 0.745 320 L CB -0.458 41.651 42.059 0.083 0.000 0.892 320 L HN 0.337 nan 8.230 nan 0.000 0.431 321 R N -0.968 119.597 120.500 0.108 0.000 2.096 321 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 321 R C 2.293 178.622 176.300 0.050 0.000 1.127 321 R CA 1.846 58.019 56.100 0.121 0.000 0.968 321 R CB -0.370 29.993 30.300 0.104 0.000 0.861 321 R HN 0.585 nan 8.270 nan 0.000 0.440 322 Q N -0.141 119.678 119.800 0.032 0.000 2.084 322 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 322 Q C 2.206 178.203 176.000 -0.005 0.000 0.978 322 Q CA 1.572 57.380 55.803 0.008 0.000 0.844 322 Q CB -0.131 28.612 28.738 0.009 0.000 0.898 322 Q HN 0.362 nan 8.270 nan 0.000 0.426 323 A N 1.159 123.985 122.820 0.010 0.000 1.902 323 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 323 A C 2.322 179.881 177.584 -0.042 0.000 1.181 323 A CA 1.547 53.575 52.037 -0.015 0.000 0.623 323 A CB -0.818 18.194 19.000 0.019 0.000 0.818 323 A HN 0.397 nan 8.150 nan 0.000 0.443 324 A N -0.435 122.413 122.820 0.047 0.000 1.908 324 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 324 A C 2.275 179.821 177.584 -0.064 0.000 1.181 324 A CA 1.826 53.917 52.037 0.091 0.000 0.627 324 A CB -0.470 18.594 19.000 0.106 0.000 0.818 324 A HN 0.556 nan 8.150 nan 0.000 0.445 325 R N -0.721 119.714 120.500 -0.108 0.000 2.062 325 R HA -0.004 4.335 4.340 -0.002 0.000 0.229 325 R C 2.362 178.614 176.300 -0.081 0.000 1.128 325 R CA 1.249 57.263 56.100 -0.142 0.000 0.960 325 R CB -0.356 29.878 30.300 -0.110 0.000 0.855 325 R HN 0.432 nan 8.270 nan 0.000 0.432 326 A N 0.823 123.620 122.820 -0.039 0.000 1.930 326 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 326 A C 2.119 179.719 177.584 0.027 0.000 1.175 326 A CA 1.168 53.219 52.037 0.023 0.000 0.627 326 A CB -0.276 18.710 19.000 -0.023 0.000 0.815 326 A HN 0.309 nan 8.150 nan 0.000 0.443 327 R N -2.479 117.893 120.500 -0.213 0.000 2.080 327 R HA 0.044 4.383 4.340 -0.002 0.000 0.222 327 R C 1.009 177.063 176.300 -0.410 0.000 1.107 327 R CA 1.500 57.294 56.100 -0.511 0.000 0.980 327 R CB -0.130 29.483 30.300 -1.144 0.000 0.879 327 R HN 0.723 nan 8.270 nan 0.000 0.439 328 Y N -1.932 118.433 120.300 0.109 0.000 2.471 328 Y HA 0.319 4.868 4.550 -0.002 0.000 0.249 328 Y C 1.169 176.884 175.900 -0.309 0.000 1.116 328 Y CA -0.053 58.056 58.100 0.016 0.000 1.240 328 Y CB 1.446 39.897 38.460 -0.015 0.000 1.251 328 Y HN 0.175 nan 8.280 nan 0.000 0.527 329 G N 1.337 109.823 108.800 -0.522 0.000 2.160 329 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.251 329 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.251 329 G C -0.387 174.249 174.900 -0.439 0.000 1.008 329 G CA 0.328 44.896 45.100 -0.886 0.000 0.724 329 G HN 0.148 nan 8.290 nan 0.000 0.514 330 V N 0.449 120.171 119.914 -0.319 0.000 2.417 330 V HA 0.605 4.724 4.120 -0.002 0.000 0.291 330 V C 0.413 176.171 176.094 -0.561 0.000 1.024 330 V CA -0.826 61.241 62.300 -0.388 0.000 0.861 330 V CB 1.962 33.564 31.823 -0.368 0.000 0.985 330 V HN 0.251 nan 8.190 nan 0.000 0.436 331 V N 5.747 125.365 119.914 -0.493 0.000 2.398 331 V HA 0.548 4.667 4.120 -0.002 0.000 0.286 331 V C -0.499 175.373 176.094 -0.370 0.000 1.026 331 V CA -0.431 61.637 62.300 -0.385 0.000 0.868 331 V CB 1.224 32.928 31.823 -0.198 0.000 0.982 331 V HN 0.605 nan 8.190 nan 0.000 0.443 332 F N 1.141 121.067 119.950 -0.039 0.000 2.541 332 F HA 0.588 5.113 4.527 -0.002 0.000 0.331 332 F C 0.838 176.606 175.800 -0.053 0.000 1.057 332 F CA -1.020 56.952 58.000 -0.047 0.000 0.975 332 F CB 1.648 40.630 39.000 -0.030 0.000 1.246 332 F HN 0.336 nan 8.300 nan 0.000 0.484 333 S N 0.287 116.081 115.700 0.156 0.000 2.586 333 S HA 0.414 4.883 4.470 -0.002 0.000 0.274 333 S C -0.045 174.568 174.600 0.023 0.000 1.281 333 S CA -0.796 57.432 58.200 0.047 0.000 1.035 333 S CB 0.957 64.155 63.200 -0.003 0.000 0.962 333 S HN 0.688 nan 8.310 nan 0.000 0.512 334 S N 2.339 118.039 115.700 -0.001 0.000 2.634 334 S HA 0.580 5.049 4.470 -0.002 0.000 0.261 334 S C 0.850 175.408 174.600 -0.070 0.000 1.271 334 S CA -0.464 57.717 58.200 -0.030 0.000 0.985 334 S CB 0.183 63.368 63.200 -0.025 0.000 0.968 334 S HN 0.787 nan 8.310 nan 0.000 0.568 335 G N -0.338 108.398 108.800 -0.107 0.000 2.525 335 G HA2 0.460 4.419 3.960 -0.002 0.000 0.276 335 G HA3 0.460 4.419 3.960 -0.002 0.000 0.276 335 G C -0.394 174.453 174.900 -0.088 0.000 1.388 335 G CA -0.783 44.233 45.100 -0.140 0.000 1.050 335 G HN 0.930 nan 8.290 nan 0.000 0.520 336 R N -1.820 118.628 120.500 -0.086 0.000 2.626 336 R HA 0.506 4.845 4.340 -0.002 0.000 0.274 336 R C 0.637 176.898 176.300 -0.065 0.000 1.031 336 R CA 0.405 56.464 56.100 -0.067 0.000 0.898 336 R CB 1.142 31.410 30.300 -0.053 0.000 1.222 336 R HN 1.496 nan 8.270 nan 0.000 0.455 337 G N 3.047 111.808 108.800 -0.064 0.000 2.622 337 G HA2 -0.487 3.471 3.960 -0.002 0.000 0.307 337 G HA3 -0.487 3.471 3.960 -0.002 0.000 0.307 337 G C 0.662 175.562 174.900 0.000 0.000 1.226 337 G CA 0.958 46.034 45.100 -0.041 0.000 0.997 337 G HN 0.768 nan 8.290 nan 0.000 0.551 338 E N 0.276 120.517 120.200 0.069 0.000 2.171 338 E HA -0.096 4.253 4.350 -0.002 0.000 0.197 338 E C 2.594 179.238 176.600 0.073 0.000 0.997 338 E CA 3.046 59.504 56.400 0.095 0.000 0.810 338 E CB -0.595 29.221 29.700 0.192 0.000 0.738 338 E HN 1.002 nan 8.360 nan 0.000 0.467 339 T N -1.686 112.886 114.554 0.030 0.000 3.100 339 T HA 0.066 4.415 4.350 -0.002 0.000 0.253 339 T C 0.668 175.267 174.700 -0.168 0.000 1.118 339 T CA -0.172 61.844 62.100 -0.141 0.000 1.058 339 T CB -0.252 68.429 68.868 -0.312 0.000 0.953 339 T HN 0.122 nan 8.240 nan 0.000 0.515 340 L N 2.419 123.587 121.223 -0.091 0.000 2.513 340 L HA 0.484 4.823 4.340 -0.002 0.000 0.272 340 L C 1.368 178.200 176.870 -0.063 0.000 1.187 340 L CA 1.455 56.248 54.840 -0.078 0.000 0.895 340 L CB -0.332 41.696 42.059 -0.052 0.000 1.147 340 L HN 0.553 nan 8.230 nan 0.000 0.483 341 G N 3.424 112.184 108.800 -0.065 0.000 2.199 341 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.254 341 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.254 341 G C 1.084 175.959 174.900 -0.041 0.000 0.982 341 G CA 0.566 45.642 45.100 -0.040 0.000 0.632 341 G HN 0.644 nan 8.290 nan 0.000 0.529 342 K N -0.651 119.692 120.400 -0.095 0.000 2.367 342 K HA 0.482 4.801 4.320 -0.002 0.000 0.195 342 K C 0.534 177.035 176.600 -0.164 0.000 1.060 342 K CA 1.047 57.288 56.287 -0.077 0.000 1.022 342 K CB 0.492 32.955 32.500 -0.062 0.000 0.894 342 K HN 0.657 nan 8.250 nan 0.000 0.540 343 L N -3.304 117.753 121.223 -0.278 0.000 2.568 343 L HA 0.538 4.877 4.340 -0.002 0.000 0.257 343 L C -1.034 175.718 176.870 -0.197 0.000 1.024 343 L CA -0.779 53.891 54.840 -0.282 0.000 0.854 343 L CB 1.778 43.456 42.059 -0.635 0.000 1.460 343 L HN -0.311 nan 8.230 nan 0.000 0.409 344 T N 0.043 114.504 114.554 -0.155 0.000 2.841 344 T HA 0.681 5.030 4.350 -0.002 0.000 0.283 344 T C -0.508 174.088 174.700 -0.173 0.000 1.000 344 T CA -0.597 61.421 62.100 -0.138 0.000 0.977 344 T CB 1.512 70.297 68.868 -0.138 0.000 0.979 344 T HN 0.580 nan 8.240 nan 0.000 0.446 345 R N 1.812 122.226 120.500 -0.142 0.000 2.393 345 R HA 0.597 4.936 4.340 -0.002 0.000 0.310 345 R C -0.988 175.219 176.300 -0.155 0.000 0.968 345 R CA -0.818 55.198 56.100 -0.141 0.000 0.867 345 R CB 1.176 31.414 30.300 -0.102 0.000 1.124 345 R HN 0.430 nan 8.270 nan 0.000 0.450 346 I N 1.680 122.117 120.570 -0.221 0.000 2.355 346 I HA 0.267 4.436 4.170 -0.002 0.000 0.288 346 I C 0.778 176.638 176.117 -0.429 0.000 0.999 346 I CA -0.190 60.972 61.300 -0.231 0.000 1.163 346 I CB 1.853 39.711 38.000 -0.236 0.000 1.316 346 I HN 0.618 nan 8.210 nan 0.000 0.454 347 G N 4.833 113.463 108.800 -0.284 0.000 2.432 347 G HA2 0.353 4.312 3.960 -0.002 0.000 0.257 347 G HA3 0.353 4.312 3.960 -0.002 0.000 0.257 347 G C -0.389 174.259 174.900 -0.421 0.000 1.238 347 G CA -0.324 44.592 45.100 -0.307 0.000 0.838 347 G HN 0.637 nan 8.290 nan 0.000 0.547 348 H N 2.108 121.205 119.070 0.045 0.000 2.675 348 H HA 0.393 4.948 4.556 -0.002 0.000 0.258 348 H C -0.417 174.929 175.328 0.030 0.000 1.271 348 H CA -0.264 55.793 56.048 0.016 0.000 1.462 348 H CB 0.606 30.386 29.762 0.030 0.000 1.467 348 H HN 0.317 nan 8.280 nan 0.000 0.501 349 M N 0.769 120.394 119.600 0.041 0.000 2.238 349 M HA 0.357 4.836 4.480 -0.002 0.000 0.278 349 M C 0.757 177.062 176.300 0.009 0.000 1.040 349 M CA -0.178 55.198 55.300 0.127 0.000 0.969 349 M CB 2.843 35.495 32.600 0.087 0.000 1.694 349 M HN 0.760 nan 8.290 nan 0.000 0.472 350 G N 3.821 112.716 108.800 0.158 0.000 2.665 350 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.326 350 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.326 350 G C -1.749 173.038 174.900 -0.189 0.000 1.231 350 G CA 0.427 45.531 45.100 0.007 0.000 0.992 350 G HN 0.505 nan 8.290 nan 0.000 0.549 351 P HA -0.032 nan 4.420 nan 0.000 0.219 351 P C 1.835 179.092 177.300 -0.070 0.000 1.146 351 P CA 3.041 65.961 63.100 -0.301 0.000 0.808 351 P CB -0.477 30.968 31.700 -0.425 0.000 0.779 352 T N -4.231 110.228 114.554 -0.159 0.000 3.107 352 T HA 0.343 4.692 4.350 -0.002 0.000 0.249 352 T C 1.124 175.866 174.700 0.070 0.000 1.096 352 T CA -0.010 62.014 62.100 -0.126 0.000 1.012 352 T CB -0.645 68.067 68.868 -0.259 0.000 0.977 352 T HN 0.014 nan 8.240 nan 0.000 0.527 353 A N 2.076 124.861 122.820 -0.058 0.000 3.118 353 A HA 0.456 4.775 4.320 -0.002 0.000 0.256 353 A C 0.111 177.675 177.584 -0.033 0.000 1.667 353 A CA -0.530 51.396 52.037 -0.184 0.000 1.338 353 A CB -0.207 18.250 19.000 -0.904 0.000 1.127 353 A HN 0.437 nan 8.150 nan 0.000 0.634 354 Q N -0.014 119.853 119.800 0.112 0.000 2.285 354 Q HA 0.256 4.595 4.340 -0.002 0.000 0.269 354 Q C -2.452 173.560 176.000 0.020 0.000 1.030 354 Q CA -1.850 53.991 55.803 0.064 0.000 0.788 354 Q CB 2.058 30.837 28.738 0.068 0.000 1.266 354 Q HN 0.136 nan 8.270 nan 0.000 0.438 355 P HA -0.146 nan 4.420 nan 0.000 0.217 355 P C 1.332 178.596 177.300 -0.059 0.000 1.148 355 P CA 0.809 63.883 63.100 -0.044 0.000 0.828 355 P CB 0.288 31.960 31.700 -0.047 0.000 0.783 356 I N -1.922 118.567 120.570 -0.135 0.000 2.454 356 I HA -0.238 3.931 4.170 -0.002 0.000 0.254 356 I C 1.817 177.828 176.117 -0.177 0.000 1.156 356 I CA 1.462 62.648 61.300 -0.190 0.000 1.433 356 I CB -0.675 37.158 38.000 -0.277 0.000 1.082 356 I HN -0.020 nan 8.210 nan 0.000 0.432 357 Y N -0.159 120.153 120.300 0.021 0.000 2.352 357 Y HA -0.132 4.417 4.550 -0.002 0.000 0.292 357 Y C 2.479 178.426 175.900 0.078 0.000 1.136 357 Y CA 0.697 58.826 58.100 0.048 0.000 1.227 357 Y CB -0.481 38.014 38.460 0.057 0.000 0.991 357 Y HN 0.226 nan 8.280 nan 0.000 0.545 358 A N 0.408 123.335 122.820 0.177 0.000 1.933 358 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 358 A C 2.054 179.695 177.584 0.095 0.000 1.175 358 A CA 1.493 53.605 52.037 0.125 0.000 0.628 358 A CB -0.668 18.334 19.000 0.004 0.000 0.814 358 A HN 0.365 nan 8.150 nan 0.000 0.444 359 I N 0.051 120.652 120.570 0.052 0.000 2.179 359 I HA -0.244 3.924 4.170 -0.002 0.000 0.242 359 I C 2.948 179.096 176.117 0.052 0.000 1.088 359 I CA 1.471 62.789 61.300 0.029 0.000 1.357 359 I CB -1.733 36.263 38.000 -0.008 0.000 1.051 359 I HN 0.361 nan 8.210 nan 0.000 0.409 360 A N 1.044 123.916 122.820 0.085 0.000 1.883 360 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 360 A C 2.607 180.276 177.584 0.142 0.000 1.186 360 A CA 2.229 54.326 52.037 0.101 0.000 0.624 360 A CB -0.864 18.233 19.000 0.163 0.000 0.822 360 A HN 0.424 nan 8.150 nan 0.000 0.444 361 A N -0.243 122.713 122.820 0.228 0.000 1.865 361 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 361 A C 2.191 179.928 177.584 0.255 0.000 1.191 361 A CA 1.611 53.869 52.037 0.369 0.000 0.623 361 A CB -0.718 18.487 19.000 0.341 0.000 0.826 361 A HN 0.478 nan 8.150 nan 0.000 0.444 362 L N -0.646 120.651 121.223 0.123 0.000 2.042 362 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 362 L C 2.813 179.705 176.870 0.037 0.000 1.076 362 L CA 1.817 56.691 54.840 0.057 0.000 0.749 362 L CB -0.857 41.221 42.059 0.031 0.000 0.893 362 L HN 0.387 nan 8.230 nan 0.000 0.432 363 T N -0.325 114.235 114.554 0.010 0.000 2.737 363 T HA -0.136 4.213 4.350 -0.002 0.000 0.265 363 T C 2.023 176.615 174.700 -0.179 0.000 1.038 363 T CA 1.261 63.309 62.100 -0.086 0.000 1.144 363 T CB -0.267 68.533 68.868 -0.113 0.000 0.866 363 T HN 0.436 nan 8.240 nan 0.000 0.434 364 A N 1.225 123.990 122.820 -0.092 0.000 1.902 364 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 364 A C 2.259 179.988 177.584 0.243 0.000 1.181 364 A CA 1.254 53.268 52.037 -0.038 0.000 0.623 364 A CB -0.820 18.255 19.000 0.126 0.000 0.818 364 A HN 0.390 nan 8.150 nan 0.000 0.443 365 L N 0.067 121.489 121.223 0.332 0.000 1.994 365 L HA -0.005 4.333 4.340 -0.002 0.000 0.208 365 L C 2.454 179.400 176.870 0.127 0.000 1.071 365 L CA 2.413 57.397 54.840 0.240 0.000 0.745 365 L CB -1.106 40.958 42.059 0.008 0.000 0.892 365 L HN 0.304 nan 8.230 nan 0.000 0.431 366 G N -1.077 107.762 108.800 0.065 0.000 2.446 366 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 366 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 366 G C 1.515 176.453 174.900 0.064 0.000 1.168 366 G CA 0.672 45.798 45.100 0.042 0.000 0.771 366 G HN 0.614 nan 8.290 nan 0.000 0.551 367 G N 0.957 109.782 108.800 0.042 0.000 2.418 367 G HA2 0.053 4.011 3.960 -0.002 0.000 0.217 367 G HA3 0.053 4.011 3.960 -0.002 0.000 0.217 367 G C 2.029 177.107 174.900 0.298 0.000 1.158 367 G CA 1.559 46.738 45.100 0.132 0.000 0.771 367 G HN 0.672 nan 8.290 nan 0.000 0.545 368 A N 0.316 123.338 122.820 0.336 0.000 1.897 368 A HA 0.139 4.458 4.320 -0.002 0.000 0.215 368 A C 2.428 180.104 177.584 0.154 0.000 1.181 368 A CA 1.621 53.813 52.037 0.257 0.000 0.620 368 A CB -0.307 18.853 19.000 0.267 0.000 0.821 368 A HN 0.273 nan 8.150 nan 0.000 0.443 369 M N -0.020 119.659 119.600 0.131 0.000 2.108 369 M HA -0.177 4.302 4.480 -0.002 0.000 0.261 369 M C 1.970 178.316 176.300 0.076 0.000 1.066 369 M CA 2.028 57.380 55.300 0.087 0.000 1.107 369 M CB -1.604 31.036 32.600 0.067 0.000 1.356 369 M HN 0.707 nan 8.290 nan 0.000 0.406 370 N N 0.538 119.288 118.700 0.084 0.000 2.188 370 N HA -0.076 4.662 4.740 -0.002 0.000 0.184 370 N C 1.548 177.101 175.510 0.072 0.000 1.018 370 N CA 1.643 54.736 53.050 0.071 0.000 0.858 370 N CB -0.027 38.503 38.487 0.072 0.000 0.989 370 N HN 0.272 nan 8.380 nan 0.000 0.426 371 A N -0.127 122.747 122.820 0.091 0.000 2.067 371 A HA 0.207 4.526 4.320 -0.002 0.000 0.219 371 A C 2.048 179.664 177.584 0.054 0.000 1.158 371 A CA 1.289 53.370 52.037 0.073 0.000 0.661 371 A CB -0.728 18.321 19.000 0.081 0.000 0.801 371 A HN 0.450 nan 8.150 nan 0.000 0.452 372 A N -1.818 121.037 122.820 0.057 0.000 2.278 372 A HA 0.439 4.757 4.320 -0.002 0.000 0.212 372 A C 1.607 179.214 177.584 0.038 0.000 1.213 372 A CA 1.075 53.139 52.037 0.045 0.000 0.840 372 A CB -0.797 18.232 19.000 0.048 0.000 0.866 372 A HN 1.759 nan 8.150 nan 0.000 0.489 373 G N -1.095 107.729 108.800 0.039 0.000 2.176 373 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.232 373 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.232 373 G C 0.375 175.294 174.900 0.032 0.000 0.986 373 G CA 0.253 45.372 45.100 0.033 0.000 0.643 373 G HN 0.652 nan 8.290 nan 0.000 0.522 374 R N 0.564 121.086 120.500 0.037 0.000 2.649 374 R HA 0.673 5.012 4.340 -0.002 0.000 0.270 374 R C 0.412 176.732 176.300 0.033 0.000 1.105 374 R CA 0.192 56.312 56.100 0.034 0.000 1.193 374 R CB 0.286 30.609 30.300 0.038 0.000 1.120 374 R HN 0.125 nan 8.270 nan 0.000 0.561 375 K N 2.554 122.971 120.400 0.028 0.000 2.877 375 K HA 0.250 4.569 4.320 -0.002 0.000 0.176 375 K C -1.143 175.471 176.600 0.023 0.000 1.075 375 K CA -0.463 55.839 56.287 0.025 0.000 0.939 375 K CB 0.723 33.235 32.500 0.021 0.000 1.237 375 K HN 0.140 nan 8.250 nan 0.000 0.607 376 L N 1.215 122.453 121.223 0.025 0.000 2.395 376 L HA 0.316 4.655 4.340 -0.002 0.000 0.269 376 L C 0.576 177.456 176.870 0.017 0.000 1.133 376 L CA -0.182 54.671 54.840 0.021 0.000 0.812 376 L CB 0.986 43.059 42.059 0.024 0.000 1.125 376 L HN 0.440 nan 8.230 nan 0.000 0.452 377 A N 4.430 127.257 122.820 0.013 0.000 3.004 377 A HA 0.302 4.621 4.320 -0.002 0.000 0.286 377 A C 1.327 178.915 177.584 0.007 0.000 1.632 377 A CA -0.154 51.889 52.037 0.010 0.000 1.339 377 A CB -0.895 18.110 19.000 0.008 0.000 1.136 377 A HN 0.779 nan 8.150 nan 0.000 0.577 378 I N 1.316 121.889 120.570 0.006 0.000 2.252 378 I HA -0.182 3.986 4.170 -0.002 0.000 0.245 378 I C 2.677 178.792 176.117 -0.003 0.000 1.102 378 I CA 1.555 62.855 61.300 0.001 0.000 1.385 378 I CB -0.247 37.750 38.000 -0.005 0.000 1.064 378 I HN 0.600 nan 8.210 nan 0.000 0.414 379 G N 1.052 109.851 108.800 -0.002 0.000 2.440 379 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.218 379 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.218 379 G C 1.727 176.626 174.900 -0.002 0.000 1.154 379 G CA 0.618 45.716 45.100 -0.003 0.000 0.767 379 G HN 0.300 nan 8.290 nan 0.000 0.552 380 K N 0.368 120.769 120.400 0.000 0.000 2.057 380 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 380 K C 2.777 179.377 176.600 -0.000 0.000 1.049 380 K CA 0.984 57.271 56.287 0.001 0.000 0.931 380 K CB -0.537 31.965 32.500 0.002 0.000 0.714 380 K HN 0.286 nan 8.250 nan 0.000 0.440 381 G N 2.257 111.058 108.800 0.001 0.000 2.459 381 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 381 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 381 G C 1.476 176.375 174.900 -0.002 0.000 1.183 381 G CA 0.644 45.745 45.100 0.001 0.000 0.776 381 G HN 0.062 nan 8.290 nan 0.000 0.552 382 I N 1.362 121.929 120.570 -0.004 0.000 2.226 382 I HA -0.121 4.048 4.170 -0.002 0.000 0.245 382 I C 2.634 178.746 176.117 -0.007 0.000 1.100 382 I CA 1.134 62.430 61.300 -0.006 0.000 1.374 382 I CB -1.330 36.665 38.000 -0.009 0.000 1.057 382 I HN 0.372 nan 8.210 nan 0.000 0.413 383 E N 0.872 121.068 120.200 -0.006 0.000 2.110 383 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 383 E C 2.313 178.909 176.600 -0.007 0.000 0.988 383 E CA 1.302 57.698 56.400 -0.007 0.000 0.804 383 E CB -0.130 29.567 29.700 -0.005 0.000 0.745 383 E HN 0.497 nan 8.360 nan 0.000 0.458 384 A N 1.475 124.291 122.820 -0.005 0.000 1.930 384 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 384 A C 2.376 179.954 177.584 -0.009 0.000 1.175 384 A CA 1.516 53.549 52.037 -0.006 0.000 0.627 384 A CB -0.492 18.506 19.000 -0.003 0.000 0.815 384 A HN 0.284 nan 8.150 nan 0.000 0.443 385 A N -0.573 122.241 122.820 -0.010 0.000 1.898 385 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 385 A C 2.101 179.675 177.584 -0.018 0.000 1.181 385 A CA 1.611 53.639 52.037 -0.015 0.000 0.620 385 A CB -0.593 18.400 19.000 -0.012 0.000 0.819 385 A HN 0.590 nan 8.150 nan 0.000 0.442 386 L N -0.096 121.118 121.223 -0.015 0.000 2.046 386 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 386 L C 2.691 179.552 176.870 -0.015 0.000 1.077 386 L CA 2.092 56.922 54.840 -0.017 0.000 0.747 386 L CB -0.776 41.274 42.059 -0.015 0.000 0.896 386 L HN 0.355 nan 8.230 nan 0.000 0.432 387 A N -1.258 121.555 122.820 -0.012 0.000 1.908 387 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 387 A C 2.300 179.877 177.584 -0.011 0.000 1.181 387 A CA 2.064 54.095 52.037 -0.010 0.000 0.627 387 A CB -1.122 17.873 19.000 -0.008 0.000 0.818 387 A HN 0.306 nan 8.150 nan 0.000 0.445 388 V N 0.128 120.034 119.914 -0.013 0.000 2.295 388 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 388 V C 2.435 178.520 176.094 -0.015 0.000 1.049 388 V CA 2.145 64.437 62.300 -0.014 0.000 1.024 388 V CB -0.662 31.150 31.823 -0.018 0.000 0.648 388 V HN 0.592 nan 8.190 nan 0.000 0.447 389 I N 0.119 120.677 120.570 -0.019 0.000 2.127 389 I HA -0.255 3.913 4.170 -0.002 0.000 0.241 389 I C 2.278 178.385 176.117 -0.016 0.000 1.075 389 I CA 1.818 63.106 61.300 -0.020 0.000 1.334 389 I CB -0.587 37.398 38.000 -0.026 0.000 1.040 389 I HN 0.305 nan 8.210 nan 0.000 0.405 390 D N 1.021 121.413 120.400 -0.015 0.000 2.178 390 D HA -0.140 4.498 4.640 -0.002 0.000 0.201 390 D C 2.179 178.473 176.300 -0.009 0.000 0.980 390 D CA 1.472 55.464 54.000 -0.012 0.000 0.842 390 D CB -0.179 40.614 40.800 -0.011 0.000 0.948 390 D HN 0.383 nan 8.370 nan 0.000 0.472 391 A N 0.313 123.128 122.820 -0.008 0.000 2.067 391 A HA -0.149 4.169 4.320 -0.002 0.000 0.219 391 A C 1.802 179.383 177.584 -0.005 0.000 1.158 391 A CA 1.401 53.435 52.037 -0.006 0.000 0.661 391 A CB -0.252 18.745 19.000 -0.005 0.000 0.801 391 A HN 0.105 nan 8.150 nan 0.000 0.452 392 D N -1.123 119.274 120.400 -0.006 0.000 2.350 392 D HA 0.383 5.022 4.640 -0.002 0.000 0.213 392 D C 1.007 177.304 176.300 -0.005 0.000 1.031 392 D CA 0.578 54.576 54.000 -0.003 0.000 0.861 392 D CB -0.012 40.786 40.800 -0.003 0.000 0.926 392 D HN 0.446 nan 8.370 nan 0.000 0.520 393 A N 0.000 122.816 122.820 -0.007 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 393 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 393 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486