REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z9v_1_B DATA FIRST_RESID 2 DATA SEQUENCE MRYPEHADPV ITLTAGPVNA YPEVLRGLGR TVLYDYDPAF QLLYEKVVDK DATA SEQUENCE AQKAMRLSNK PVILHGEPVL GLEAAAASLI SPDDVVLNLA SGVYGKGFGY DATA SEQUENCE WAKRYSPHLL EIEVPYNEAI DPQAVADMLK AHPEITVVSV CHHDTPSGTI DATA SEQUENCE NPIDAIGALV SAHGAYLIVD AVSSFGGMKT HPEDCKADIY VTGPNKCLGA DATA SEQUENCE PPGLTMMGVS ERAWAKMKAN PLAPRASMLS IVDWENAWSR DKPFPFTPSV DATA SEQUENCE SEINGLDVAL DLYLNEGPEA VWARHALTAK AMRAGVTAMG LSVWAASDSI DATA SEQUENCE ASPTTTAVRT PDGVDEKALR QAARARYGVV FSSGRGETLG KLTRIGHMGP DATA SEQUENCE TAQPIYAIAA LTALGGAMNA AGRKLAIGKG IEAALAVIDA DA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.179 176.300 -0.202 0.000 1.140 2 M CA 0.000 55.203 55.300 -0.163 0.000 0.988 2 M CB 0.000 32.471 32.600 -0.216 0.000 1.302 3 R N 1.486 121.833 120.500 -0.255 0.000 2.673 3 R HA 0.530 4.869 4.340 -0.002 0.000 0.281 3 R C -2.185 173.925 176.300 -0.318 0.000 0.991 3 R CA -0.575 55.393 56.100 -0.219 0.000 0.896 3 R CB 1.530 31.759 30.300 -0.118 0.000 1.201 3 R HN 0.836 nan 8.270 nan 0.000 0.457 4 Y N 2.654 122.888 120.300 -0.109 0.000 2.365 4 Y HA 0.286 4.835 4.550 -0.001 0.000 0.340 4 Y C -1.438 174.372 175.900 -0.149 0.000 1.016 4 Y CA -1.746 56.282 58.100 -0.119 0.000 1.196 4 Y CB 0.502 38.895 38.460 -0.112 0.000 1.167 4 Y HN 0.284 nan 8.280 nan 0.000 0.509 5 P HA 0.088 nan 4.420 nan 0.000 0.271 5 P C 0.222 177.388 177.300 -0.224 0.000 1.218 5 P CA -0.222 62.743 63.100 -0.226 0.000 0.780 5 P CB 0.965 32.342 31.700 -0.537 0.000 0.901 6 E N 0.712 120.832 120.200 -0.133 0.000 2.153 6 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 6 E C 1.665 178.233 176.600 -0.053 0.000 0.988 6 E CA 1.079 57.442 56.400 -0.062 0.000 0.811 6 E CB -0.285 29.414 29.700 -0.001 0.000 0.746 6 E HN 0.677 nan 8.360 nan 0.000 0.466 7 H N -0.125 118.950 119.070 0.009 0.000 2.502 7 H HA 0.260 4.815 4.556 -0.001 0.000 0.283 7 H C 0.684 176.019 175.328 0.012 0.000 1.015 7 H CA 0.510 56.562 56.048 0.007 0.000 1.298 7 H CB -0.012 29.752 29.762 0.004 0.000 1.411 7 H HN -0.019 nan 8.280 nan 0.000 0.556 8 A N 1.656 124.295 122.820 -0.302 0.000 2.302 8 A HA 0.171 4.490 4.320 -0.002 0.000 0.285 8 A C -0.480 177.076 177.584 -0.046 0.000 1.105 8 A CA -0.515 51.454 52.037 -0.114 0.000 0.816 8 A CB 0.452 19.353 19.000 -0.165 0.000 1.067 8 A HN 0.263 nan 8.150 nan 0.000 0.489 9 D N 1.806 122.201 120.400 -0.008 0.000 2.423 9 D HA 0.323 4.962 4.640 -0.002 0.000 0.238 9 D C -1.557 174.714 176.300 -0.048 0.000 1.142 9 D CA -0.158 53.829 54.000 -0.022 0.000 0.884 9 D CB 0.372 41.167 40.800 -0.008 0.000 1.199 9 D HN 0.411 nan 8.370 nan 0.000 0.438 10 P HA 0.116 nan 4.420 nan 0.000 0.282 10 P C 0.332 177.521 177.300 -0.186 0.000 1.287 10 P CA -0.490 62.498 63.100 -0.187 0.000 0.792 10 P CB 0.952 32.535 31.700 -0.194 0.000 1.163 11 V N -0.641 119.102 119.914 -0.286 0.000 2.426 11 V HA 0.083 4.202 4.120 -0.002 0.000 0.242 11 V C 1.158 177.169 176.094 -0.137 0.000 1.036 11 V CA 1.191 63.377 62.300 -0.190 0.000 1.044 11 V CB -0.440 31.246 31.823 -0.229 0.000 0.688 11 V HN 0.374 nan 8.190 nan 0.000 0.462 12 I N -0.264 120.201 120.570 -0.174 0.000 2.534 12 I HA 0.329 4.498 4.170 -0.002 0.000 0.288 12 I C -0.783 175.216 176.117 -0.197 0.000 1.077 12 I CA -0.230 60.974 61.300 -0.159 0.000 1.051 12 I CB 2.042 39.975 38.000 -0.111 0.000 1.234 12 I HN -0.097 nan 8.210 nan 0.000 0.425 13 T N 7.171 121.613 114.554 -0.187 0.000 2.747 13 T HA 0.432 4.781 4.350 -0.002 0.000 0.301 13 T C 0.537 175.140 174.700 -0.162 0.000 0.952 13 T CA -0.133 61.865 62.100 -0.169 0.000 0.983 13 T CB 0.340 69.126 68.868 -0.135 0.000 0.930 13 T HN 0.395 nan 8.240 nan 0.000 0.494 14 L N 3.824 124.980 121.223 -0.113 0.000 3.154 14 L HA 0.218 4.557 4.340 -0.002 0.000 0.266 14 L C 1.406 178.322 176.870 0.077 0.000 1.300 14 L CA -0.561 54.272 54.840 -0.012 0.000 1.028 14 L CB -0.262 41.862 42.059 0.109 0.000 1.412 14 L HN 0.669 nan 8.230 nan 0.000 0.564 15 T N -3.057 111.500 114.554 0.006 0.000 2.754 15 T HA 0.378 4.727 4.350 -0.002 0.000 0.286 15 T C 1.120 175.803 174.700 -0.028 0.000 0.997 15 T CA -0.083 62.026 62.100 0.016 0.000 0.982 15 T CB 1.915 70.775 68.868 -0.012 0.000 1.027 15 T HN 0.184 nan 8.240 nan 0.000 0.529 16 A N 0.053 122.857 122.820 -0.027 0.000 2.310 16 A HA 0.611 4.930 4.320 -0.002 0.000 0.230 16 A C 1.200 178.764 177.584 -0.033 0.000 1.294 16 A CA 0.102 52.118 52.037 -0.035 0.000 0.898 16 A CB -1.538 17.444 19.000 -0.030 0.000 0.917 16 A HN 2.054 nan 8.150 nan 0.000 0.491 17 G N -0.415 108.364 108.800 -0.035 0.000 2.784 17 G HA2 0.075 4.034 3.960 -0.002 0.000 0.686 17 G HA3 0.075 4.034 3.960 -0.002 0.000 0.686 17 G C -2.951 171.932 174.900 -0.028 0.000 1.156 17 G CA -0.823 44.255 45.100 -0.037 0.000 0.757 17 G HN 0.200 nan 8.290 nan 0.000 0.642 18 P HA 0.430 nan 4.420 nan 0.000 0.266 18 P C 0.574 177.843 177.300 -0.052 0.000 1.195 18 P CA -0.070 63.009 63.100 -0.035 0.000 0.768 18 P CB 1.081 32.765 31.700 -0.026 0.000 0.838 19 V N 0.063 119.935 119.914 -0.070 0.000 3.103 19 V HA 0.455 4.574 4.120 -0.002 0.000 0.318 19 V C 0.145 176.179 176.094 -0.101 0.000 1.114 19 V CA -1.252 60.988 62.300 -0.100 0.000 1.020 19 V CB 1.555 33.297 31.823 -0.133 0.000 1.085 19 V HN 0.488 nan 8.190 nan 0.000 0.446 20 N N 0.862 119.492 118.700 -0.116 0.000 2.454 20 N HA 0.363 5.102 4.740 -0.002 0.000 0.254 20 N C 0.255 175.700 175.510 -0.108 0.000 1.228 20 N CA 0.193 53.188 53.050 -0.092 0.000 0.900 20 N CB 0.963 39.398 38.487 -0.086 0.000 1.089 20 N HN 1.159 nan 8.380 nan 0.000 0.449 21 A N 3.112 125.897 122.820 -0.058 0.000 2.386 21 A HA 0.109 4.428 4.320 -0.002 0.000 0.246 21 A C -0.630 176.941 177.584 -0.022 0.000 1.089 21 A CA -0.165 51.847 52.037 -0.042 0.000 0.790 21 A CB 0.031 19.049 19.000 0.030 0.000 1.042 21 A HN 0.709 nan 8.150 nan 0.000 0.497 22 Y N 1.077 121.393 120.300 0.027 0.000 2.805 22 Y HA 0.044 4.593 4.550 -0.002 0.000 0.337 22 Y C -1.257 174.662 175.900 0.032 0.000 1.252 22 Y CA -0.160 57.961 58.100 0.035 0.000 1.515 22 Y CB -0.108 38.381 38.460 0.048 0.000 1.305 22 Y HN 0.540 nan 8.280 nan 0.000 0.600 23 P HA -0.190 nan 4.420 nan 0.000 0.216 23 P C 0.910 178.277 177.300 0.111 0.000 1.150 23 P CA 1.811 64.986 63.100 0.124 0.000 0.843 23 P CB 0.331 32.096 31.700 0.108 0.000 0.787 24 E N -0.886 119.385 120.200 0.118 0.000 2.110 24 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 24 E C 1.976 178.627 176.600 0.085 0.000 0.988 24 E CA 0.898 57.343 56.400 0.075 0.000 0.804 24 E CB -1.140 28.578 29.700 0.029 0.000 0.745 24 E HN 0.052 nan 8.360 nan 0.000 0.458 25 V N 0.818 120.809 119.914 0.129 0.000 2.358 25 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 25 V C 2.191 178.341 176.094 0.093 0.000 1.047 25 V CA 1.379 63.752 62.300 0.121 0.000 1.035 25 V CB -0.484 31.441 31.823 0.171 0.000 0.658 25 V HN 0.254 nan 8.190 nan 0.000 0.452 26 L N -0.444 120.833 121.223 0.089 0.000 2.012 26 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 26 L C 2.827 179.732 176.870 0.059 0.000 1.073 26 L CA 1.832 56.711 54.840 0.065 0.000 0.748 26 L CB -0.663 41.429 42.059 0.057 0.000 0.891 26 L HN 0.260 nan 8.230 nan 0.000 0.431 27 R N -0.179 120.357 120.500 0.060 0.000 2.081 27 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 27 R C 2.397 178.730 176.300 0.055 0.000 1.131 27 R CA 1.238 57.370 56.100 0.052 0.000 0.960 27 R CB -0.772 29.557 30.300 0.049 0.000 0.856 27 R HN 0.448 nan 8.270 nan 0.000 0.436 28 G N 1.442 110.278 108.800 0.060 0.000 2.442 28 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 28 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 28 G C 1.435 176.376 174.900 0.068 0.000 1.141 28 G CA 0.478 45.616 45.100 0.063 0.000 0.763 28 G HN 0.154 nan 8.290 nan 0.000 0.554 29 L N 0.659 121.921 121.223 0.066 0.000 2.265 29 L HA 0.039 4.378 4.340 -0.002 0.000 0.215 29 L C 2.695 179.600 176.870 0.059 0.000 1.117 29 L CA 0.745 55.624 54.840 0.065 0.000 0.782 29 L CB -0.126 41.968 42.059 0.059 0.000 0.914 29 L HN 0.321 nan 8.230 nan 0.000 0.441 30 G N -0.731 108.102 108.800 0.055 0.000 3.233 30 G HA2 0.078 4.037 3.960 -0.002 0.000 0.227 30 G HA3 0.078 4.037 3.960 -0.002 0.000 0.227 30 G C 0.667 175.598 174.900 0.052 0.000 1.175 30 G CA -0.470 44.660 45.100 0.049 0.000 0.781 30 G HN 0.168 nan 8.290 nan 0.000 0.542 31 R N 0.433 120.970 120.500 0.062 0.000 2.738 31 R HA 0.244 4.583 4.340 -0.002 0.000 0.268 31 R C 0.299 176.641 176.300 0.070 0.000 1.062 31 R CA -0.099 56.042 56.100 0.067 0.000 1.158 31 R CB 0.155 30.503 30.300 0.079 0.000 1.046 31 R HN 0.047 nan 8.270 nan 0.000 0.493 32 T N 1.411 116.008 114.554 0.071 0.000 2.891 32 T HA -0.024 4.325 4.350 -0.002 0.000 0.296 32 T C 0.036 174.785 174.700 0.081 0.000 1.025 32 T CA 0.027 62.170 62.100 0.071 0.000 1.149 32 T CB 0.212 69.127 68.868 0.078 0.000 1.007 32 T HN 0.154 nan 8.240 nan 0.000 0.528 33 V N 6.217 126.165 119.914 0.056 0.000 2.353 33 V HA 0.231 4.350 4.120 -0.002 0.000 0.264 33 V C 0.545 176.652 176.094 0.023 0.000 1.049 33 V CA -0.414 61.903 62.300 0.029 0.000 0.896 33 V CB 0.067 31.894 31.823 0.008 0.000 1.025 33 V HN 0.663 nan 8.190 nan 0.000 0.475 34 L N 4.491 125.725 121.223 0.019 0.000 2.418 34 L HA 0.415 4.754 4.340 -0.002 0.000 0.265 34 L C 0.143 176.985 176.870 -0.048 0.000 1.143 34 L CA -0.616 54.252 54.840 0.048 0.000 0.809 34 L CB 0.691 42.855 42.059 0.175 0.000 1.124 34 L HN 0.582 nan 8.230 nan 0.000 0.456 35 Y N 1.875 122.130 120.300 -0.075 0.000 2.712 35 Y HA -0.143 4.406 4.550 -0.002 0.000 0.333 35 Y C 1.362 177.170 175.900 -0.153 0.000 1.225 35 Y CA -0.524 57.529 58.100 -0.079 0.000 1.499 35 Y CB 0.787 39.264 38.460 0.027 0.000 1.288 35 Y HN 0.783 nan 8.280 nan 0.000 0.575 36 D N 3.561 123.628 120.400 -0.555 0.000 2.269 36 D HA -0.231 4.408 4.640 -0.002 0.000 0.208 36 D C 0.632 176.620 176.300 -0.520 0.000 0.963 36 D CA 1.270 54.851 54.000 -0.699 0.000 0.864 36 D CB -0.477 39.850 40.800 -0.788 0.000 0.936 36 D HN 0.698 nan 8.370 nan 0.000 0.505 37 Y N 0.653 120.459 120.300 -0.823 0.000 2.468 37 Y HA 0.143 4.692 4.550 -0.002 0.000 0.268 37 Y C 0.736 176.525 175.900 -0.185 0.000 1.177 37 Y CA -0.663 57.141 58.100 -0.492 0.000 1.265 37 Y CB 0.036 38.177 38.460 -0.532 0.000 1.103 37 Y HN -0.088 nan 8.280 nan 0.000 0.522 38 D N 2.358 122.774 120.400 0.026 0.000 2.424 38 D HA -0.015 4.624 4.640 -0.002 0.000 0.244 38 D C -1.571 174.833 176.300 0.174 0.000 1.134 38 D CA -1.421 52.715 54.000 0.226 0.000 0.881 38 D CB 1.717 42.681 40.800 0.272 0.000 1.191 38 D HN 0.071 nan 8.370 nan 0.000 0.445 39 P HA -0.163 nan 4.420 nan 0.000 0.218 39 P C 0.993 178.354 177.300 0.103 0.000 1.148 39 P CA 1.057 64.218 63.100 0.100 0.000 0.822 39 P CB 0.139 31.889 31.700 0.082 0.000 0.784 40 A N -0.862 122.035 122.820 0.129 0.000 1.969 40 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 40 A C 2.110 179.783 177.584 0.148 0.000 1.169 40 A CA 1.048 53.159 52.037 0.123 0.000 0.635 40 A CB -1.687 17.390 19.000 0.129 0.000 0.810 40 A HN 0.170 nan 8.150 nan 0.000 0.445 41 F N 0.173 120.167 119.950 0.072 0.000 2.187 41 F HA -0.109 4.418 4.527 -0.001 0.000 0.295 41 F C 2.524 178.399 175.800 0.126 0.000 1.091 41 F CA 1.581 59.631 58.000 0.085 0.000 1.308 41 F CB -0.047 38.977 39.000 0.039 0.000 1.030 41 F HN 0.158 nan 8.300 nan 0.000 0.487 42 Q N 0.209 120.075 119.800 0.110 0.000 2.096 42 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 42 Q C 2.276 178.270 176.000 -0.010 0.000 0.982 42 Q CA 1.659 57.478 55.803 0.027 0.000 0.850 42 Q CB -0.878 27.857 28.738 -0.006 0.000 0.901 42 Q HN 0.459 nan 8.270 nan 0.000 0.422 43 L N 0.524 121.747 121.223 -0.000 0.000 2.027 43 L HA -0.138 4.202 4.340 -0.002 0.000 0.206 43 L C 2.229 179.088 176.870 -0.017 0.000 1.074 43 L CA 1.240 56.087 54.840 0.010 0.000 0.745 43 L CB -0.846 41.227 42.059 0.024 0.000 0.898 43 L HN 0.195 nan 8.230 nan 0.000 0.433 44 L N -1.323 119.852 121.223 -0.080 0.000 2.012 44 L HA -0.274 4.065 4.340 -0.002 0.000 0.210 44 L C 2.389 179.161 176.870 -0.163 0.000 1.073 44 L CA 2.047 56.812 54.840 -0.124 0.000 0.748 44 L CB -1.043 40.923 42.059 -0.156 0.000 0.891 44 L HN 0.427 nan 8.230 nan 0.000 0.431 45 Y N 0.427 120.467 120.300 -0.433 0.000 2.128 45 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 45 Y C 2.709 178.604 175.900 -0.009 0.000 1.154 45 Y CA 2.271 60.215 58.100 -0.259 0.000 1.149 45 Y CB -0.160 38.172 38.460 -0.213 0.000 0.976 45 Y HN 0.472 nan 8.280 nan 0.000 0.505 46 E N 0.087 120.403 120.200 0.193 0.000 2.085 46 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 46 E C 2.033 178.696 176.600 0.105 0.000 0.994 46 E CA 1.612 58.148 56.400 0.227 0.000 0.801 46 E CB -0.070 29.763 29.700 0.221 0.000 0.743 46 E HN 0.468 nan 8.360 nan 0.000 0.453 47 K N -0.142 120.280 120.400 0.037 0.000 2.097 47 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 47 K C 2.117 178.701 176.600 -0.027 0.000 1.049 47 K CA 1.258 57.550 56.287 0.008 0.000 0.933 47 K CB 0.041 32.541 32.500 0.000 0.000 0.717 47 K HN 0.040 nan 8.250 nan 0.000 0.442 48 V N 0.847 120.713 119.914 -0.080 0.000 2.358 48 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 48 V C 2.193 178.216 176.094 -0.117 0.000 1.047 48 V CA 1.409 63.640 62.300 -0.115 0.000 1.035 48 V CB -0.235 31.471 31.823 -0.194 0.000 0.658 48 V HN 0.085 nan 8.190 nan 0.000 0.452 49 V N 0.145 119.979 119.914 -0.134 0.000 2.343 49 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 49 V C 2.292 178.353 176.094 -0.054 0.000 1.051 49 V CA 2.158 64.413 62.300 -0.075 0.000 1.036 49 V CB -0.717 31.124 31.823 0.031 0.000 0.654 49 V HN 0.538 nan 8.190 nan 0.000 0.451 50 D N 0.112 120.490 120.400 -0.036 0.000 2.123 50 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 50 D C 2.273 178.561 176.300 -0.020 0.000 0.992 50 D CA 1.313 55.289 54.000 -0.040 0.000 0.833 50 D CB -0.206 40.584 40.800 -0.017 0.000 0.954 50 D HN 0.424 nan 8.370 nan 0.000 0.455 51 K N 0.387 120.783 120.400 -0.006 0.000 2.057 51 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 51 K C 2.121 178.752 176.600 0.051 0.000 1.049 51 K CA 1.112 57.415 56.287 0.026 0.000 0.931 51 K CB -0.073 32.443 32.500 0.028 0.000 0.714 51 K HN 0.030 nan 8.250 nan 0.000 0.440 52 A N 1.302 124.132 122.820 0.017 0.000 1.933 52 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 52 A C 2.134 179.730 177.584 0.020 0.000 1.175 52 A CA 1.456 53.505 52.037 0.021 0.000 0.628 52 A CB -0.500 18.477 19.000 -0.038 0.000 0.814 52 A HN 0.358 nan 8.150 nan 0.000 0.444 53 Q N -0.228 119.564 119.800 -0.014 0.000 2.050 53 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 53 Q C 2.173 178.184 176.000 0.018 0.000 0.980 53 Q CA 2.065 57.852 55.803 -0.028 0.000 0.840 53 Q CB -0.169 28.524 28.738 -0.076 0.000 0.898 53 Q HN 0.695 nan 8.270 nan 0.000 0.424 54 K N -0.313 120.108 120.400 0.035 0.000 2.026 54 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 54 K C 1.960 178.648 176.600 0.147 0.000 1.048 54 K CA 1.247 57.569 56.287 0.058 0.000 0.929 54 K CB -0.265 32.259 32.500 0.041 0.000 0.713 54 K HN 0.256 nan 8.250 nan 0.000 0.439 55 A N 0.948 123.910 122.820 0.236 0.000 1.940 55 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 55 A C 1.950 179.917 177.584 0.639 0.000 1.176 55 A CA 1.709 54.033 52.037 0.478 0.000 0.631 55 A CB -0.395 18.929 19.000 0.539 0.000 0.814 55 A HN 0.406 nan 8.150 nan 0.000 0.446 56 M N -1.594 118.230 119.600 0.373 0.000 2.561 56 M HA 0.140 4.619 4.480 -0.002 0.000 0.238 56 M C 0.135 176.572 176.300 0.229 0.000 1.131 56 M CA 0.075 55.553 55.300 0.298 0.000 1.046 56 M CB 0.203 32.742 32.600 -0.101 0.000 1.532 56 M HN 0.326 nan 8.290 nan 0.000 0.497 57 R N 0.635 121.218 120.500 0.139 0.000 3.502 57 R HA -0.161 4.179 4.340 -0.002 0.000 0.266 57 R C -0.808 175.468 176.300 -0.040 0.000 1.077 57 R CA 0.299 56.385 56.100 -0.022 0.000 0.718 57 R CB -2.505 27.662 30.300 -0.221 0.000 1.120 57 R HN 0.405 nan 8.270 nan 0.000 0.457 58 L N 0.339 121.543 121.223 -0.031 0.000 2.350 58 L HA 0.109 4.448 4.340 -0.002 0.000 0.275 58 L C 1.805 178.643 176.870 -0.052 0.000 1.099 58 L CA 0.351 55.158 54.840 -0.054 0.000 0.808 58 L CB 1.552 43.573 42.059 -0.064 0.000 1.149 58 L HN 0.257 nan 8.230 nan 0.000 0.442 59 S N 1.137 116.809 115.700 -0.046 0.000 2.461 59 S HA -0.025 4.444 4.470 -0.002 0.000 0.228 59 S C 0.415 174.986 174.600 -0.048 0.000 1.005 59 S CA 0.210 58.385 58.200 -0.041 0.000 0.942 59 S CB -0.493 62.691 63.200 -0.027 0.000 0.776 59 S HN 0.856 nan 8.310 nan 0.000 0.514 60 N N -0.273 118.401 118.700 -0.043 0.000 2.966 60 N HA 0.392 5.131 4.740 -0.002 0.000 0.314 60 N C -1.483 173.971 175.510 -0.092 0.000 1.397 60 N CA -1.238 51.778 53.050 -0.056 0.000 0.776 60 N CB 0.875 39.377 38.487 0.025 0.000 1.576 60 N HN -0.281 nan 8.380 nan 0.000 0.592 61 K N 1.274 121.582 120.400 -0.154 0.000 2.322 61 K HA 0.305 4.624 4.320 -0.002 0.000 0.283 61 K C -2.220 174.369 176.600 -0.018 0.000 1.042 61 K CA -1.370 54.789 56.287 -0.213 0.000 0.958 61 K CB 0.889 33.066 32.500 -0.538 0.000 0.984 61 K HN 0.515 nan 8.250 nan 0.000 0.473 62 P HA 0.125 nan 4.420 nan 0.000 0.274 62 P C -0.363 176.999 177.300 0.103 0.000 1.231 62 P CA -0.472 62.641 63.100 0.022 0.000 0.790 62 P CB 0.703 32.378 31.700 -0.041 0.000 0.951 63 V N 3.537 123.532 119.914 0.136 0.000 2.439 63 V HA 0.282 4.401 4.120 -0.002 0.000 0.282 63 V C 0.723 176.859 176.094 0.069 0.000 1.039 63 V CA -0.548 61.878 62.300 0.209 0.000 0.913 63 V CB 0.866 32.844 31.823 0.260 0.000 0.983 63 V HN 0.369 nan 8.190 nan 0.000 0.460 64 I N 5.873 126.491 120.570 0.079 0.000 2.331 64 I HA 0.394 4.563 4.170 -0.002 0.000 0.292 64 I C -0.327 175.615 176.117 -0.291 0.000 0.998 64 I CA -0.142 61.092 61.300 -0.110 0.000 1.267 64 I CB 1.106 39.026 38.000 -0.133 0.000 1.386 64 I HN 0.364 nan 8.210 nan 0.000 0.476 65 L N 5.706 126.688 121.223 -0.402 0.000 2.334 65 L HA 0.416 4.755 4.340 -0.002 0.000 0.272 65 L C 0.243 176.779 176.870 -0.556 0.000 1.020 65 L CA -0.826 53.694 54.840 -0.533 0.000 0.812 65 L CB 1.207 43.075 42.059 -0.318 0.000 1.264 65 L HN 0.537 nan 8.230 nan 0.000 0.439 66 H N 1.773 120.662 119.070 -0.302 0.000 2.498 66 H HA 0.393 4.948 4.556 -0.002 0.000 0.239 66 H C 0.090 175.449 175.328 0.051 0.000 1.586 66 H CA -0.060 55.947 56.048 -0.068 0.000 1.164 66 H CB 0.628 30.380 29.762 -0.017 0.000 1.597 66 H HN 0.755 nan 8.280 nan 0.000 0.516 67 G N 0.763 109.565 108.800 0.004 0.000 2.660 67 G HA2 0.280 4.239 3.960 -0.002 0.000 0.290 67 G HA3 0.280 4.239 3.960 -0.002 0.000 0.290 67 G C -0.747 174.142 174.900 -0.018 0.000 1.432 67 G CA -1.016 44.099 45.100 0.026 0.000 0.807 67 G HN 0.285 nan 8.290 nan 0.000 0.485 68 E N 0.270 120.472 120.200 0.004 0.000 2.409 68 E HA 0.324 4.673 4.350 -0.002 0.000 0.257 68 E C -1.865 174.731 176.600 -0.006 0.000 1.150 68 E CA -1.036 55.361 56.400 -0.004 0.000 0.942 68 E CB 0.849 30.557 29.700 0.014 0.000 0.979 68 E HN 0.110 nan 8.360 nan 0.000 0.447 69 P HA -0.190 nan 4.420 nan 0.000 0.223 69 P C 1.275 178.598 177.300 0.039 0.000 1.144 69 P CA 1.330 64.417 63.100 -0.022 0.000 0.783 69 P CB -0.219 31.446 31.700 -0.058 0.000 0.771 70 V N -2.730 117.246 119.914 0.103 0.000 2.453 70 V HA -0.263 3.856 4.120 -0.002 0.000 0.252 70 V C 2.095 178.252 176.094 0.104 0.000 1.068 70 V CA 1.707 64.148 62.300 0.236 0.000 1.070 70 V CB -1.860 30.159 31.823 0.326 0.000 0.664 70 V HN 0.030 nan 8.190 nan 0.000 0.461 71 L N 2.675 123.914 121.223 0.026 0.000 2.017 71 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 71 L C 2.517 179.334 176.870 -0.089 0.000 1.073 71 L CA 2.457 57.269 54.840 -0.047 0.000 0.745 71 L CB -1.511 40.533 42.059 -0.024 0.000 0.894 71 L HN 0.320 nan 8.230 nan 0.000 0.432 72 G N -0.383 108.382 108.800 -0.058 0.000 2.440 72 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 72 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 72 G C 1.605 176.481 174.900 -0.040 0.000 1.154 72 G CA 1.258 46.319 45.100 -0.065 0.000 0.767 72 G HN 0.454 nan 8.290 nan 0.000 0.552 73 L N -0.156 121.088 121.223 0.035 0.000 2.044 73 L HA 0.016 4.355 4.340 -0.002 0.000 0.205 73 L C 2.762 179.598 176.870 -0.056 0.000 1.075 73 L CA 1.416 56.383 54.840 0.212 0.000 0.747 73 L CB -0.396 41.978 42.059 0.525 0.000 0.903 73 L HN 0.325 nan 8.230 nan 0.000 0.435 74 E N 0.468 120.288 120.200 -0.633 0.000 2.051 74 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 74 E C 2.217 178.480 176.600 -0.562 0.000 0.991 74 E CA 1.227 56.924 56.400 -1.171 0.000 0.799 74 E CB 0.002 28.915 29.700 -1.312 0.000 0.748 74 E HN 0.443 nan 8.360 nan 0.000 0.449 75 A N 1.167 123.785 122.820 -0.337 0.000 1.933 75 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 75 A C 2.370 179.827 177.584 -0.212 0.000 1.175 75 A CA 1.805 53.704 52.037 -0.230 0.000 0.628 75 A CB -0.726 18.197 19.000 -0.129 0.000 0.814 75 A HN 0.422 nan 8.150 nan 0.000 0.444 76 A N -0.034 122.702 122.820 -0.139 0.000 1.877 76 A HA 0.152 4.471 4.320 -0.002 0.000 0.216 76 A C 2.546 180.089 177.584 -0.069 0.000 1.186 76 A CA 2.196 54.190 52.037 -0.072 0.000 0.620 76 A CB -1.158 17.858 19.000 0.026 0.000 0.822 76 A HN 1.083 nan 8.150 nan 0.000 0.443 77 A N -0.067 122.728 122.820 -0.043 0.000 1.865 77 A HA 0.076 4.395 4.320 -0.002 0.000 0.217 77 A C 2.518 179.788 177.584 -0.522 0.000 1.191 77 A CA 2.468 54.432 52.037 -0.121 0.000 0.623 77 A CB -1.142 17.762 19.000 -0.161 0.000 0.826 77 A HN 1.178 nan 8.150 nan 0.000 0.444 78 A N -1.132 121.155 122.820 -0.888 0.000 2.015 78 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 78 A C 2.339 179.520 177.584 -0.670 0.000 1.163 78 A CA 2.072 53.240 52.037 -1.447 0.000 0.646 78 A CB -0.464 17.963 19.000 -0.954 0.000 0.806 78 A HN 0.474 nan 8.150 nan 0.000 0.448 79 S N -1.379 114.092 115.700 -0.381 0.000 2.460 79 S HA 0.109 4.578 4.470 -0.002 0.000 0.226 79 S C 1.645 176.140 174.600 -0.174 0.000 1.057 79 S CA 0.755 58.829 58.200 -0.211 0.000 0.948 79 S CB -0.123 62.991 63.200 -0.145 0.000 0.822 79 S HN 0.394 nan 8.310 nan 0.000 0.512 80 L N 1.197 122.313 121.223 -0.177 0.000 2.249 80 L HA 0.423 4.762 4.340 -0.002 0.000 0.207 80 L C 0.026 176.813 176.870 -0.138 0.000 1.090 80 L CA 0.999 55.736 54.840 -0.172 0.000 0.802 80 L CB -0.033 41.933 42.059 -0.155 0.000 0.947 80 L HN 0.168 nan 8.230 nan 0.000 0.453 81 I N 0.423 120.941 120.570 -0.087 0.000 2.315 81 I HA 0.226 4.395 4.170 -0.002 0.000 0.291 81 I C 0.028 176.160 176.117 0.025 0.000 1.006 81 I CA -0.300 61.001 61.300 0.002 0.000 1.265 81 I CB 0.933 38.988 38.000 0.091 0.000 1.387 81 I HN 0.157 nan 8.210 nan 0.000 0.475 82 S N 5.647 121.373 115.700 0.042 0.000 2.689 82 S HA 0.544 5.013 4.470 -0.002 0.000 0.306 82 S C -2.257 172.403 174.600 0.098 0.000 1.104 82 S CA -1.564 56.678 58.200 0.071 0.000 0.973 82 S CB 1.806 65.030 63.200 0.041 0.000 1.121 82 S HN 0.276 nan 8.310 nan 0.000 0.523 83 P HA -0.081 nan 4.420 nan 0.000 0.225 83 P C 0.793 178.197 177.300 0.174 0.000 1.148 83 P CA 1.045 64.202 63.100 0.095 0.000 0.779 83 P CB -0.138 31.597 31.700 0.059 0.000 0.780 84 D N -1.614 118.872 120.400 0.143 0.000 2.269 84 D HA -0.087 4.552 4.640 -0.002 0.000 0.208 84 D C 0.289 176.680 176.300 0.152 0.000 0.963 84 D CA 0.722 54.807 54.000 0.142 0.000 0.864 84 D CB -0.734 40.120 40.800 0.089 0.000 0.936 84 D HN 0.136 nan 8.370 nan 0.000 0.505 85 D N 0.725 121.218 120.400 0.154 0.000 2.372 85 D HA 0.167 4.806 4.640 -0.002 0.000 0.243 85 D C -0.207 176.205 176.300 0.187 0.000 1.121 85 D CA -0.216 53.870 54.000 0.142 0.000 0.898 85 D CB 2.464 43.331 40.800 0.113 0.000 1.202 85 D HN -0.135 nan 8.370 nan 0.000 0.428 86 V N 2.698 122.693 119.914 0.135 0.000 2.347 86 V HA 0.176 4.295 4.120 -0.002 0.000 0.280 86 V C 0.285 176.446 176.094 0.111 0.000 1.021 86 V CA -0.743 61.634 62.300 0.128 0.000 0.847 86 V CB 1.687 33.544 31.823 0.057 0.000 0.990 86 V HN 0.220 nan 8.190 nan 0.000 0.444 87 V N 6.327 126.309 119.914 0.113 0.000 2.439 87 V HA 0.392 4.512 4.120 -0.002 0.000 0.282 87 V C -0.174 175.950 176.094 0.049 0.000 1.039 87 V CA -0.574 61.785 62.300 0.098 0.000 0.913 87 V CB 1.626 33.528 31.823 0.132 0.000 0.983 87 V HN 0.662 nan 8.190 nan 0.000 0.460 88 L N 5.817 127.056 121.223 0.026 0.000 2.262 88 L HA 0.450 4.789 4.340 -0.002 0.000 0.288 88 L C 0.021 176.900 176.870 0.015 0.000 1.035 88 L CA 0.356 55.188 54.840 -0.012 0.000 0.820 88 L CB 0.672 42.696 42.059 -0.058 0.000 1.204 88 L HN 0.733 nan 8.230 nan 0.000 0.424 89 N N 5.728 124.442 118.700 0.024 0.000 2.438 89 N HA 0.347 5.086 4.740 -0.002 0.000 0.282 89 N C -1.363 174.150 175.510 0.006 0.000 1.037 89 N CA -0.561 52.516 53.050 0.044 0.000 0.942 89 N CB 0.999 39.530 38.487 0.074 0.000 1.136 89 N HN 0.633 nan 8.380 nan 0.000 0.481 90 L N 2.600 123.820 121.223 -0.004 0.000 2.272 90 L HA 0.563 4.902 4.340 -0.002 0.000 0.289 90 L C -0.044 176.819 176.870 -0.011 0.000 1.032 90 L CA -0.745 54.089 54.840 -0.011 0.000 0.810 90 L CB 1.522 43.569 42.059 -0.020 0.000 1.205 90 L HN 0.515 nan 8.230 nan 0.000 0.422 91 A N 1.802 124.619 122.820 -0.004 0.000 2.340 91 A HA 0.568 4.888 4.320 -0.002 0.000 0.297 91 A C 0.266 177.847 177.584 -0.005 0.000 1.195 91 A CA -0.418 51.610 52.037 -0.015 0.000 0.769 91 A CB 1.159 20.164 19.000 0.008 0.000 1.163 91 A HN 0.724 nan 8.150 nan 0.000 0.472 92 S N 1.137 116.792 115.700 -0.075 0.000 2.730 92 S HA 0.604 5.073 4.470 -0.002 0.000 0.244 92 S C 0.585 174.995 174.600 -0.317 0.000 1.022 92 S CA 0.310 58.471 58.200 -0.064 0.000 1.014 92 S CB -0.047 63.147 63.200 -0.011 0.000 0.963 92 S HN 2.016 nan 8.310 nan 0.000 0.540 93 G N 0.278 108.645 108.800 -0.722 0.000 2.341 93 G HA2 0.392 4.351 3.960 -0.002 0.000 0.299 93 G HA3 0.392 4.351 3.960 -0.002 0.000 0.299 93 G C 0.090 174.405 174.900 -0.975 0.000 1.274 93 G CA 0.002 44.335 45.100 -1.279 0.000 0.853 93 G HN 0.114 nan 8.290 nan 0.000 0.493 94 V N -0.283 119.280 119.914 -0.584 0.000 2.255 94 V HA -0.149 3.971 4.120 -0.002 0.000 0.247 94 V C 2.314 178.217 176.094 -0.319 0.000 1.051 94 V CA 2.296 64.414 62.300 -0.304 0.000 1.018 94 V CB -0.880 30.772 31.823 -0.285 0.000 0.641 94 V HN 0.593 nan 8.190 nan 0.000 0.445 95 Y N 1.095 121.318 120.300 -0.128 0.000 2.220 95 Y HA 0.008 4.557 4.550 -0.002 0.000 0.291 95 Y C 2.556 178.437 175.900 -0.032 0.000 1.129 95 Y CA 1.377 59.438 58.100 -0.065 0.000 1.161 95 Y CB -1.176 37.244 38.460 -0.066 0.000 0.997 95 Y HN 0.248 nan 8.280 nan 0.000 0.522 96 G N -0.074 108.752 108.800 0.044 0.000 2.491 96 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.218 96 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.218 96 G C 1.680 176.580 174.900 0.000 0.000 1.180 96 G CA 1.484 46.590 45.100 0.011 0.000 0.774 96 G HN 0.243 nan 8.290 nan 0.000 0.562 97 K N 0.781 121.142 120.400 -0.066 0.000 2.057 97 K HA 0.049 4.368 4.320 -0.002 0.000 0.207 97 K C 2.553 179.032 176.600 -0.202 0.000 1.049 97 K CA 1.643 57.875 56.287 -0.093 0.000 0.931 97 K CB -1.011 31.517 32.500 0.047 0.000 0.714 97 K HN 0.180 nan 8.250 nan 0.000 0.440 98 G N -0.361 108.402 108.800 -0.061 0.000 2.442 98 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 98 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 98 G C 1.493 176.335 174.900 -0.097 0.000 1.141 98 G CA 0.779 45.873 45.100 -0.010 0.000 0.763 98 G HN 0.395 nan 8.290 nan 0.000 0.554 99 F N 2.258 122.151 119.950 -0.095 0.000 2.216 99 F HA 0.050 4.576 4.527 -0.002 0.000 0.300 99 F C 2.578 178.384 175.800 0.010 0.000 1.085 99 F CA 1.320 59.342 58.000 0.037 0.000 1.326 99 F CB -0.228 38.831 39.000 0.099 0.000 1.027 99 F HN 0.131 nan 8.300 nan 0.000 0.497 100 G N -0.848 107.922 108.800 -0.049 0.000 2.450 100 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.220 100 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.220 100 G C 1.283 176.035 174.900 -0.246 0.000 1.130 100 G CA 1.196 46.193 45.100 -0.171 0.000 0.760 100 G HN 0.439 nan 8.290 nan 0.000 0.557 101 Y N -0.761 119.461 120.300 -0.130 0.000 2.242 101 Y HA -0.013 4.536 4.550 -0.001 0.000 0.291 101 Y C 2.603 178.439 175.900 -0.107 0.000 1.137 101 Y CA 0.388 58.391 58.100 -0.162 0.000 1.181 101 Y CB -0.402 37.903 38.460 -0.259 0.000 0.989 101 Y HN 0.192 nan 8.280 nan 0.000 0.527 102 W N -0.188 121.045 121.300 -0.112 0.000 2.388 102 W HA -0.026 4.633 4.660 -0.002 0.000 0.294 102 W C 2.621 179.048 176.519 -0.153 0.000 1.212 102 W CA 1.192 58.427 57.345 -0.182 0.000 1.271 102 W CB -1.256 28.001 29.460 -0.338 0.000 1.126 102 W HN 0.048 nan 8.180 nan 0.000 0.535 103 A N 0.529 123.320 122.820 -0.048 0.000 1.883 103 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 103 A C 2.002 179.632 177.584 0.077 0.000 1.186 103 A CA 2.522 54.590 52.037 0.051 0.000 0.624 103 A CB -0.792 18.263 19.000 0.091 0.000 0.822 103 A HN 0.129 nan 8.150 nan 0.000 0.444 104 K N -0.017 120.400 120.400 0.029 0.000 2.209 104 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 104 K C 2.081 178.653 176.600 -0.046 0.000 1.048 104 K CA 1.472 57.760 56.287 0.002 0.000 0.940 104 K CB -0.267 32.238 32.500 0.009 0.000 0.729 104 K HN 0.495 nan 8.250 nan 0.000 0.451 105 R N -1.144 119.306 120.500 -0.084 0.000 2.115 105 R HA -0.137 4.202 4.340 -0.002 0.000 0.230 105 R C 0.942 176.949 176.300 -0.489 0.000 1.111 105 R CA 1.519 57.433 56.100 -0.311 0.000 0.976 105 R CB -0.075 29.975 30.300 -0.418 0.000 0.870 105 R HN 0.266 nan 8.270 nan 0.000 0.445 106 Y N -1.419 118.884 120.300 0.005 0.000 2.442 106 Y HA 0.339 4.888 4.550 -0.002 0.000 0.250 106 Y C 0.193 176.089 175.900 -0.007 0.000 1.113 106 Y CA -0.068 58.028 58.100 -0.007 0.000 1.273 106 Y CB 1.025 39.475 38.460 -0.018 0.000 1.138 106 Y HN -0.072 nan 8.280 nan 0.000 0.522 107 S N 0.296 116.046 115.700 0.083 0.000 2.543 107 S HA 0.321 4.790 4.470 -0.002 0.000 0.271 107 S C -2.500 172.051 174.600 -0.082 0.000 1.148 107 S CA -1.395 56.817 58.200 0.020 0.000 0.914 107 S CB 1.662 64.917 63.200 0.091 0.000 1.096 107 S HN -0.137 nan 8.310 nan 0.000 0.471 108 P HA 0.077 nan 4.420 nan 0.000 0.237 108 P C -0.421 176.697 177.300 -0.302 0.000 1.178 108 P CA 0.465 63.381 63.100 -0.308 0.000 0.766 108 P CB -0.222 31.227 31.700 -0.419 0.000 0.876 109 H N 0.654 119.742 119.070 0.030 0.000 2.685 109 H HA 0.423 4.978 4.556 -0.001 0.000 0.286 109 H C -0.335 175.004 175.328 0.019 0.000 1.102 109 H CA -0.739 55.324 56.048 0.025 0.000 1.254 109 H CB 0.975 30.757 29.762 0.034 0.000 1.397 109 H HN 0.022 nan 8.280 nan 0.000 0.473 110 L N 4.869 126.148 121.223 0.093 0.000 2.406 110 L HA 0.389 4.728 4.340 -0.002 0.000 0.272 110 L C -1.427 175.445 176.870 0.002 0.000 0.980 110 L CA -0.419 54.446 54.840 0.042 0.000 0.831 110 L CB 1.359 43.427 42.059 0.015 0.000 1.253 110 L HN 0.420 nan 8.230 nan 0.000 0.406 111 L N 3.736 124.940 121.223 -0.031 0.000 2.334 111 L HA 0.693 5.032 4.340 -0.002 0.000 0.272 111 L C -0.408 176.428 176.870 -0.057 0.000 1.020 111 L CA -0.616 54.173 54.840 -0.086 0.000 0.812 111 L CB 2.039 43.978 42.059 -0.201 0.000 1.264 111 L HN 0.617 nan 8.230 nan 0.000 0.439 112 E N 1.434 121.602 120.200 -0.054 0.000 2.356 112 E HA 0.555 4.904 4.350 -0.002 0.000 0.275 112 E C -1.627 174.960 176.600 -0.023 0.000 0.904 112 E CA -0.632 55.748 56.400 -0.033 0.000 0.757 112 E CB 2.584 32.266 29.700 -0.031 0.000 1.232 112 E HN 0.434 nan 8.360 nan 0.000 0.442 113 I N 3.163 123.726 120.570 -0.012 0.000 2.362 113 I HA 0.298 4.467 4.170 -0.002 0.000 0.289 113 I C -0.690 175.435 176.117 0.013 0.000 0.994 113 I CA -0.375 60.925 61.300 0.001 0.000 1.158 113 I CB 1.587 39.587 38.000 0.000 0.000 1.315 113 I HN 0.409 nan 8.210 nan 0.000 0.451 114 E N 6.012 126.229 120.200 0.027 0.000 2.222 114 E HA 0.590 4.939 4.350 -0.002 0.000 0.267 114 E C -1.112 175.526 176.600 0.063 0.000 0.884 114 E CA -0.804 55.629 56.400 0.055 0.000 0.764 114 E CB 3.032 32.771 29.700 0.064 0.000 1.169 114 E HN 0.399 nan 8.360 nan 0.000 0.413 115 V N -0.322 119.646 119.914 0.091 0.000 2.960 115 V HA 0.650 4.769 4.120 -0.002 0.000 0.315 115 V C -2.692 173.501 176.094 0.164 0.000 1.087 115 V CA -2.920 59.433 62.300 0.088 0.000 0.982 115 V CB 1.343 33.199 31.823 0.056 0.000 1.039 115 V HN 0.442 nan 8.190 nan 0.000 0.437 116 P HA 0.113 nan 4.420 nan 0.000 0.269 116 P C -0.497 176.990 177.300 0.313 0.000 1.211 116 P CA 0.254 63.449 63.100 0.157 0.000 0.781 116 P CB 0.052 31.776 31.700 0.039 0.000 0.877 117 Y N 1.098 121.471 120.300 0.122 0.000 2.488 117 Y HA 0.010 4.559 4.550 -0.002 0.000 0.319 117 Y C 1.454 177.563 175.900 0.347 0.000 1.212 117 Y CA 0.172 58.405 58.100 0.222 0.000 1.273 117 Y CB -1.304 37.312 38.460 0.260 0.000 1.074 117 Y HN 0.390 nan 8.280 nan 0.000 0.503 118 N N -1.066 117.729 118.700 0.159 0.000 2.177 118 N HA 0.030 4.769 4.740 -0.002 0.000 0.218 118 N C -0.089 175.348 175.510 -0.121 0.000 1.182 118 N CA 0.051 52.978 53.050 -0.204 0.000 0.882 118 N CB 0.313 38.134 38.487 -1.110 0.000 1.052 118 N HN 0.246 nan 8.380 nan 0.000 0.519 119 E N 0.066 120.258 120.200 -0.013 0.000 2.259 119 E HA 0.733 5.082 4.350 -0.002 0.000 0.257 119 E C -0.892 175.717 176.600 0.015 0.000 0.998 119 E CA -1.188 55.202 56.400 -0.015 0.000 0.866 119 E CB 1.829 31.524 29.700 -0.009 0.000 1.220 119 E HN 0.245 nan 8.360 nan 0.000 0.415 120 A N 1.142 123.965 122.820 0.006 0.000 2.337 120 A HA 0.468 4.787 4.320 -0.002 0.000 0.331 120 A C -0.366 177.226 177.584 0.013 0.000 1.137 120 A CA -0.700 51.346 52.037 0.014 0.000 0.807 120 A CB 0.589 19.596 19.000 0.011 0.000 1.250 120 A HN 0.433 nan 8.150 nan 0.000 0.468 121 I N 1.785 122.364 120.570 0.014 0.000 2.710 121 I HA 0.010 4.179 4.170 -0.002 0.000 0.286 121 I C 0.110 176.232 176.117 0.008 0.000 1.181 121 I CA 0.353 61.660 61.300 0.011 0.000 1.430 121 I CB 0.360 38.364 38.000 0.007 0.000 1.367 121 I HN 0.624 nan 8.210 nan 0.000 0.577 122 D N 8.921 129.325 120.400 0.007 0.000 2.316 122 D HA 0.227 4.866 4.640 -0.002 0.000 0.245 122 D C -1.739 174.564 176.300 0.004 0.000 1.171 122 D CA -2.140 51.863 54.000 0.005 0.000 0.856 122 D CB 1.700 42.502 40.800 0.005 0.000 1.090 122 D HN 0.172 nan 8.370 nan 0.000 0.476 123 P HA -0.152 nan 4.420 nan 0.000 0.219 123 P C 1.189 178.492 177.300 0.005 0.000 1.146 123 P CA 0.983 64.084 63.100 0.002 0.000 0.808 123 P CB 0.250 31.951 31.700 0.002 0.000 0.779 124 Q N -0.279 119.525 119.800 0.006 0.000 2.124 124 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 124 Q C 2.011 178.017 176.000 0.011 0.000 0.977 124 Q CA 1.712 57.520 55.803 0.008 0.000 0.850 124 Q CB -0.620 28.122 28.738 0.007 0.000 0.901 124 Q HN 0.121 nan 8.270 nan 0.000 0.429 125 A N -0.240 122.586 122.820 0.010 0.000 1.898 125 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 125 A C 2.184 179.776 177.584 0.013 0.000 1.181 125 A CA 1.453 53.498 52.037 0.013 0.000 0.620 125 A CB -0.672 18.335 19.000 0.012 0.000 0.819 125 A HN 0.300 nan 8.150 nan 0.000 0.442 126 V N -0.041 119.877 119.914 0.005 0.000 2.295 126 V HA -0.262 3.858 4.120 -0.002 0.000 0.246 126 V C 3.069 179.164 176.094 0.002 0.000 1.049 126 V CA 1.978 64.276 62.300 -0.004 0.000 1.024 126 V CB -1.351 30.465 31.823 -0.011 0.000 0.648 126 V HN 0.611 nan 8.190 nan 0.000 0.447 127 A N 0.017 122.843 122.820 0.010 0.000 1.908 127 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 127 A C 1.986 179.590 177.584 0.034 0.000 1.181 127 A CA 2.200 54.250 52.037 0.022 0.000 0.627 127 A CB -0.685 18.327 19.000 0.021 0.000 0.818 127 A HN 0.549 nan 8.150 nan 0.000 0.445 128 D N -1.111 119.307 120.400 0.030 0.000 2.117 128 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 128 D C 1.836 178.170 176.300 0.057 0.000 0.982 128 D CA 1.705 55.726 54.000 0.036 0.000 0.828 128 D CB -0.345 40.473 40.800 0.029 0.000 0.967 128 D HN 0.438 nan 8.370 nan 0.000 0.464 129 M N 0.141 119.779 119.600 0.063 0.000 2.099 129 M HA -0.039 4.440 4.480 -0.002 0.000 0.262 129 M C 1.854 178.234 176.300 0.134 0.000 1.067 129 M CA 1.235 56.605 55.300 0.117 0.000 1.124 129 M CB -0.308 32.329 32.600 0.062 0.000 1.353 129 M HN -0.062 nan 8.290 nan 0.000 0.410 130 L N -0.351 120.897 121.223 0.041 0.000 2.042 130 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 130 L C 2.558 179.547 176.870 0.198 0.000 1.076 130 L CA 1.627 56.468 54.840 0.001 0.000 0.749 130 L CB -0.846 41.164 42.059 -0.080 0.000 0.893 130 L HN 0.366 nan 8.230 nan 0.000 0.432 131 K N 0.272 120.752 120.400 0.134 0.000 2.097 131 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 131 K C 2.027 178.657 176.600 0.051 0.000 1.049 131 K CA 1.294 57.641 56.287 0.101 0.000 0.933 131 K CB -0.051 32.482 32.500 0.055 0.000 0.717 131 K HN 0.283 nan 8.250 nan 0.000 0.442 132 A N 0.121 122.950 122.820 0.015 0.000 2.119 132 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 132 A C 0.243 177.611 177.584 -0.359 0.000 1.153 132 A CA 0.743 52.689 52.037 -0.152 0.000 0.692 132 A CB -0.090 18.812 19.000 -0.164 0.000 0.799 132 A HN 0.337 nan 8.150 nan 0.000 0.458 133 H N -1.152 117.965 119.070 0.078 0.000 2.380 133 H HA 0.196 4.751 4.556 -0.001 0.000 0.231 133 H C -2.214 173.226 175.328 0.187 0.000 1.415 133 H CA -1.510 54.591 56.048 0.088 0.000 1.433 133 H CB 0.738 30.530 29.762 0.049 0.000 1.544 133 H HN 0.226 nan 8.280 nan 0.000 0.503 134 P HA -0.185 nan 4.420 nan 0.000 0.221 134 P C 1.633 179.044 177.300 0.185 0.000 1.145 134 P CA 1.047 64.248 63.100 0.168 0.000 0.795 134 P CB 0.374 32.092 31.700 0.030 0.000 0.775 135 E N 0.245 120.553 120.200 0.179 0.000 2.347 135 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 135 E C 0.688 177.390 176.600 0.170 0.000 1.008 135 E CA 0.206 56.686 56.400 0.134 0.000 0.852 135 E CB -0.878 28.871 29.700 0.081 0.000 0.783 135 E HN 0.272 nan 8.360 nan 0.000 0.505 136 I N 2.894 123.607 120.570 0.239 0.000 2.668 136 I HA -0.097 4.072 4.170 -0.002 0.000 0.285 136 I C 1.386 177.648 176.117 0.243 0.000 1.168 136 I CA 0.940 62.337 61.300 0.161 0.000 1.424 136 I CB 0.831 38.816 38.000 -0.024 0.000 1.377 136 I HN 0.132 nan 8.210 nan 0.000 0.560 137 T N 2.049 116.711 114.554 0.181 0.000 2.959 137 T HA 0.280 4.629 4.350 -0.002 0.000 0.254 137 T C 0.231 175.086 174.700 0.260 0.000 1.003 137 T CA -0.131 62.107 62.100 0.230 0.000 0.950 137 T CB 0.353 69.345 68.868 0.207 0.000 1.090 137 T HN 0.252 nan 8.240 nan 0.000 0.503 138 V N 1.731 121.751 119.914 0.178 0.000 2.686 138 V HA 0.682 4.801 4.120 -0.002 0.000 0.306 138 V C -1.059 175.094 176.094 0.100 0.000 1.065 138 V CA -0.912 61.491 62.300 0.172 0.000 0.894 138 V CB 2.303 34.216 31.823 0.150 0.000 1.004 138 V HN 0.218 nan 8.190 nan 0.000 0.424 139 V N 3.250 123.206 119.914 0.071 0.000 2.588 139 V HA 0.728 4.847 4.120 -0.002 0.000 0.304 139 V C -0.100 175.986 176.094 -0.014 0.000 1.042 139 V CA -0.471 61.839 62.300 0.016 0.000 0.877 139 V CB 2.295 34.104 31.823 -0.024 0.000 0.996 139 V HN 1.003 nan 8.190 nan 0.000 0.425 140 S N 3.294 118.970 115.700 -0.040 0.000 2.513 140 S HA 0.905 5.374 4.470 -0.002 0.000 0.299 140 S C -0.873 173.631 174.600 -0.159 0.000 1.087 140 S CA -0.819 57.271 58.200 -0.182 0.000 1.012 140 S CB 2.078 65.106 63.200 -0.287 0.000 1.044 140 S HN 0.886 nan 8.310 nan 0.000 0.485 141 V N 1.167 120.955 119.914 -0.210 0.000 3.048 141 V HA 0.616 4.735 4.120 -0.002 0.000 0.303 141 V C -1.224 174.786 176.094 -0.139 0.000 1.214 141 V CA -0.726 61.498 62.300 -0.127 0.000 0.984 141 V CB 1.784 33.560 31.823 -0.077 0.000 1.054 141 V HN 1.310 nan 8.190 nan 0.000 0.430 142 C N 4.979 124.236 119.300 -0.073 0.000 2.303 142 C HA 0.504 4.963 4.460 -0.002 0.000 0.326 142 C C 1.440 176.449 174.990 0.033 0.000 1.285 142 C CA 0.062 59.053 59.018 -0.046 0.000 1.675 142 C CB 0.064 27.792 27.740 -0.019 0.000 2.289 142 C HN 1.130 nan 8.230 nan 0.000 0.512 143 H N 2.181 121.196 119.070 -0.091 0.000 2.284 143 H HA -0.052 4.503 4.556 -0.002 0.000 0.304 143 H C 0.054 175.402 175.328 0.033 0.000 1.069 143 H CA 1.408 57.428 56.048 -0.046 0.000 1.327 143 H CB 0.033 29.752 29.762 -0.071 0.000 1.387 143 H HN 0.732 nan 8.280 nan 0.000 0.498 144 H N 0.849 119.825 119.070 -0.157 0.000 2.685 144 H HA 0.155 4.710 4.556 -0.002 0.000 0.307 144 H C -1.315 173.955 175.328 -0.097 0.000 1.017 144 H CA -1.029 54.906 56.048 -0.189 0.000 1.237 144 H CB 0.355 29.971 29.762 -0.244 0.000 1.409 144 H HN 0.217 nan 8.280 nan 0.000 0.488 145 D N 4.099 124.487 120.400 -0.020 0.000 2.435 145 D HA 0.037 4.676 4.640 -0.002 0.000 0.230 145 D C 0.671 176.853 176.300 -0.197 0.000 1.215 145 D CA 0.127 54.076 54.000 -0.085 0.000 0.947 145 D CB 0.671 41.447 40.800 -0.039 0.000 1.048 145 D HN 0.718 nan 8.370 nan 0.000 0.512 146 T N 2.835 117.135 114.554 -0.423 0.000 2.665 146 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 146 T C -0.959 173.649 174.700 -0.153 0.000 1.035 146 T CA 0.880 62.651 62.100 -0.549 0.000 1.151 146 T CB -0.900 67.703 68.868 -0.440 0.000 0.862 146 T HN 0.408 nan 8.240 nan 0.000 0.438 147 P HA 0.094 nan 4.420 nan 0.000 0.231 147 P C 1.023 178.298 177.300 -0.042 0.000 1.158 147 P CA 0.853 63.937 63.100 -0.026 0.000 0.763 147 P CB -0.014 31.679 31.700 -0.012 0.000 0.805 148 S N -2.360 113.356 115.700 0.027 0.000 2.526 148 S HA 0.305 4.774 4.470 -0.002 0.000 0.220 148 S C 1.453 176.206 174.600 0.255 0.000 1.017 148 S CA 0.353 58.650 58.200 0.162 0.000 0.930 148 S CB -0.141 63.210 63.200 0.251 0.000 0.856 148 S HN 0.263 nan 8.310 nan 0.000 0.497 149 G N 3.209 112.150 108.800 0.235 0.000 2.249 149 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.273 149 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.273 149 G C 0.153 175.199 174.900 0.245 0.000 1.036 149 G CA 0.740 46.047 45.100 0.346 0.000 0.824 149 G HN 0.708 nan 8.290 nan 0.000 0.504 150 T N -2.228 112.478 114.554 0.255 0.000 2.924 150 T HA 0.796 5.145 4.350 -0.002 0.000 0.291 150 T C -0.298 174.460 174.700 0.096 0.000 1.045 150 T CA -1.213 60.965 62.100 0.130 0.000 1.015 150 T CB 2.729 71.668 68.868 0.118 0.000 1.103 150 T HN 0.320 nan 8.240 nan 0.000 0.496 151 I N 2.490 123.059 120.570 -0.002 0.000 2.433 151 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 151 I C -0.343 175.785 176.117 0.019 0.000 1.001 151 I CA -0.934 60.333 61.300 -0.054 0.000 1.119 151 I CB 1.766 39.679 38.000 -0.145 0.000 1.289 151 I HN 0.687 nan 8.210 nan 0.000 0.438 152 N N 7.241 125.987 118.700 0.077 0.000 2.509 152 N HA 0.374 5.113 4.740 -0.002 0.000 0.287 152 N C -2.304 173.281 175.510 0.125 0.000 1.121 152 N CA -1.368 51.735 53.050 0.087 0.000 0.977 152 N CB 1.349 39.880 38.487 0.072 0.000 1.167 152 N HN 0.300 nan 8.380 nan 0.000 0.476 153 P HA 0.147 nan 4.420 nan 0.000 0.231 153 P C 0.980 178.286 177.300 0.009 0.000 1.811 153 P CA -0.132 62.992 63.100 0.041 0.000 1.051 153 P CB -0.552 31.159 31.700 0.020 0.000 1.951 154 I N -1.796 118.765 120.570 -0.015 0.000 2.614 154 I HA -0.117 4.052 4.170 -0.002 0.000 0.258 154 I C 0.988 177.063 176.117 -0.071 0.000 1.189 154 I CA 1.162 62.418 61.300 -0.072 0.000 1.462 154 I CB -0.576 37.318 38.000 -0.177 0.000 1.092 154 I HN -0.092 nan 8.210 nan 0.000 0.442 155 D N 2.244 122.603 120.400 -0.069 0.000 2.097 155 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 155 D C 2.450 178.735 176.300 -0.026 0.000 0.984 155 D CA 1.856 55.828 54.000 -0.046 0.000 0.826 155 D CB -0.162 40.614 40.800 -0.039 0.000 0.973 155 D HN 0.492 nan 8.370 nan 0.000 0.460 156 A N 0.726 123.535 122.820 -0.018 0.000 1.902 156 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 156 A C 2.372 179.949 177.584 -0.011 0.000 1.181 156 A CA 0.893 52.924 52.037 -0.010 0.000 0.623 156 A CB -0.773 18.225 19.000 -0.005 0.000 0.818 156 A HN 0.181 nan 8.150 nan 0.000 0.443 157 I N -0.246 120.316 120.570 -0.014 0.000 2.208 157 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 157 I C 2.682 178.788 176.117 -0.019 0.000 1.097 157 I CA 1.221 62.511 61.300 -0.016 0.000 1.363 157 I CB -0.576 37.412 38.000 -0.020 0.000 1.051 157 I HN 0.407 nan 8.210 nan 0.000 0.413 158 G N 0.272 109.058 108.800 -0.023 0.000 2.422 158 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 158 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 158 G C 1.838 176.730 174.900 -0.014 0.000 1.146 158 G CA 0.793 45.881 45.100 -0.020 0.000 0.769 158 G HN 0.499 nan 8.290 nan 0.000 0.547 159 A N 0.575 123.388 122.820 -0.012 0.000 1.930 159 A HA 0.140 4.459 4.320 -0.002 0.000 0.217 159 A C 2.415 180.001 177.584 0.003 0.000 1.175 159 A CA 1.140 53.173 52.037 -0.006 0.000 0.627 159 A CB -0.346 18.650 19.000 -0.006 0.000 0.815 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 L N -0.587 120.639 121.223 0.005 0.000 2.046 160 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 160 L C 2.478 179.368 176.870 0.034 0.000 1.077 160 L CA 0.995 55.846 54.840 0.018 0.000 0.747 160 L CB -0.606 41.459 42.059 0.010 0.000 0.896 160 L HN 0.230 nan 8.230 nan 0.000 0.432 161 V N -1.078 118.843 119.914 0.012 0.000 2.358 161 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 161 V C 2.703 178.821 176.094 0.040 0.000 1.047 161 V CA 1.964 64.274 62.300 0.015 0.000 1.035 161 V CB -0.260 31.556 31.823 -0.012 0.000 0.658 161 V HN 0.463 nan 8.190 nan 0.000 0.452 162 S N -0.020 115.685 115.700 0.008 0.000 2.368 162 S HA -0.187 4.282 4.470 -0.002 0.000 0.225 162 S C 2.153 176.756 174.600 0.004 0.000 1.030 162 S CA 1.650 59.842 58.200 -0.013 0.000 0.999 162 S CB -0.332 62.854 63.200 -0.024 0.000 0.844 162 S HN 0.605 nan 8.310 nan 0.000 0.459 163 A N 0.331 123.165 122.820 0.024 0.000 1.902 163 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 163 A C 1.943 179.552 177.584 0.043 0.000 1.181 163 A CA 2.137 54.189 52.037 0.024 0.000 0.623 163 A CB -1.346 17.671 19.000 0.028 0.000 0.818 163 A HN 0.844 nan 8.150 nan 0.000 0.443 164 H N -1.266 117.794 119.070 -0.017 0.000 2.421 164 H HA 0.125 4.680 4.556 -0.002 0.000 0.298 164 H C 1.406 176.724 175.328 -0.017 0.000 1.087 164 H CA 1.970 58.013 56.048 -0.008 0.000 1.330 164 H CB -0.098 29.667 29.762 0.005 0.000 1.388 164 H HN 0.648 nan 8.280 nan 0.000 0.526 165 G N -1.326 107.506 108.800 0.052 0.000 2.148 165 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.203 165 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.203 165 G C 0.245 175.141 174.900 -0.007 0.000 0.993 165 G CA 0.213 45.294 45.100 -0.031 0.000 0.661 165 G HN 0.746 nan 8.290 nan 0.000 0.518 166 A N -0.568 122.318 122.820 0.110 0.000 2.264 166 A HA 0.814 5.133 4.320 -0.002 0.000 0.304 166 A C -0.096 177.446 177.584 -0.070 0.000 1.100 166 A CA -0.567 51.531 52.037 0.102 0.000 0.839 166 A CB 0.599 19.701 19.000 0.170 0.000 1.121 166 A HN 0.598 nan 8.150 nan 0.000 0.496 167 Y N -0.521 119.811 120.300 0.052 0.000 2.304 167 Y HA 0.443 4.992 4.550 -0.002 0.000 0.327 167 Y C 0.139 176.042 175.900 0.005 0.000 1.209 167 Y CA 0.083 58.198 58.100 0.024 0.000 1.299 167 Y CB 1.050 39.523 38.460 0.021 0.000 1.249 167 Y HN 0.530 nan 8.280 nan 0.000 0.519 168 L N 4.509 125.801 121.223 0.115 0.000 2.313 168 L HA 0.588 4.928 4.340 -0.002 0.000 0.283 168 L C -1.189 175.690 176.870 0.015 0.000 1.013 168 L CA -0.404 54.460 54.840 0.041 0.000 0.816 168 L CB 0.757 42.819 42.059 0.006 0.000 1.236 168 L HN 0.495 nan 8.230 nan 0.000 0.419 169 I N 5.714 126.252 120.570 -0.053 0.000 2.339 169 I HA 0.451 4.620 4.170 -0.002 0.000 0.290 169 I C -0.832 175.152 176.117 -0.221 0.000 0.994 169 I CA -0.758 60.456 61.300 -0.142 0.000 1.191 169 I CB 1.739 39.603 38.000 -0.226 0.000 1.343 169 I HN 0.248 nan 8.210 nan 0.000 0.458 170 V N 4.804 124.603 119.914 -0.193 0.000 2.495 170 V HA 0.265 4.384 4.120 -0.002 0.000 0.298 170 V C -0.448 175.442 176.094 -0.341 0.000 1.031 170 V CA -0.603 61.555 62.300 -0.238 0.000 0.871 170 V CB 2.046 33.770 31.823 -0.166 0.000 0.988 170 V HN 0.637 nan 8.190 nan 0.000 0.432 171 D N 4.320 124.539 120.400 -0.301 0.000 2.396 171 D HA 0.500 5.139 4.640 -0.002 0.000 0.225 171 D C 0.278 176.414 176.300 -0.273 0.000 1.121 171 D CA -0.294 53.543 54.000 -0.272 0.000 0.853 171 D CB 1.707 42.403 40.800 -0.174 0.000 1.043 171 D HN 0.637 nan 8.370 nan 0.000 0.500 172 A N 3.839 126.410 122.820 -0.414 0.000 2.701 172 A HA 0.251 4.570 4.320 -0.002 0.000 0.297 172 A C 1.642 179.135 177.584 -0.151 0.000 1.197 172 A CA -0.335 51.532 52.037 -0.284 0.000 0.963 172 A CB 0.039 18.695 19.000 -0.572 0.000 1.175 172 A HN 0.439 nan 8.150 nan 0.000 0.531 173 V N 0.786 120.596 119.914 -0.174 0.000 2.332 173 V HA -0.214 3.906 4.120 -0.002 0.000 0.248 173 V C 2.371 178.421 176.094 -0.074 0.000 1.055 173 V CA 2.661 64.879 62.300 -0.137 0.000 1.038 173 V CB -0.341 31.359 31.823 -0.205 0.000 0.651 173 V HN 0.841 nan 8.190 nan 0.000 0.450 174 S N -1.421 114.231 115.700 -0.080 0.000 2.575 174 S HA 0.142 4.611 4.470 -0.002 0.000 0.237 174 S C 1.334 176.009 174.600 0.125 0.000 0.975 174 S CA 0.287 58.487 58.200 -0.001 0.000 0.960 174 S CB 0.548 63.675 63.200 -0.122 0.000 0.822 174 S HN 0.653 nan 8.310 nan 0.000 0.472 175 S N 0.246 115.982 115.700 0.060 0.000 2.731 175 S HA 0.351 4.820 4.470 -0.002 0.000 0.244 175 S C 0.168 174.762 174.600 -0.009 0.000 1.084 175 S CA -0.506 57.688 58.200 -0.009 0.000 0.877 175 S CB -0.759 62.404 63.200 -0.062 0.000 0.798 175 S HN 0.411 nan 8.310 nan 0.000 0.496 176 F N 4.059 123.989 119.950 -0.034 0.000 2.608 176 F HA 0.429 4.955 4.527 -0.002 0.000 0.380 176 F C 1.529 177.278 175.800 -0.085 0.000 1.083 176 F CA 1.512 59.491 58.000 -0.036 0.000 1.266 176 F CB 0.179 39.202 39.000 0.039 0.000 1.076 176 F HN 0.556 nan 8.300 nan 0.000 0.574 177 G N 3.523 111.697 108.800 -1.042 0.000 2.225 177 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.254 177 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.254 177 G C 0.937 175.735 174.900 -0.170 0.000 0.988 177 G CA 0.286 44.980 45.100 -0.675 0.000 0.625 177 G HN 1.454 nan 8.290 nan 0.000 0.527 178 G N -0.192 108.401 108.800 -0.346 0.000 3.079 178 G HA2 0.627 4.586 3.960 -0.002 0.000 0.233 178 G HA3 0.627 4.586 3.960 -0.002 0.000 0.233 178 G C 0.431 175.114 174.900 -0.361 0.000 1.062 178 G CA 1.014 45.702 45.100 -0.687 0.000 0.809 178 G HN 1.351 nan 8.290 nan 0.000 0.535 179 M N -2.181 117.095 119.600 -0.542 0.000 2.833 179 M HA 0.505 4.984 4.480 -0.002 0.000 0.270 179 M C -1.574 173.813 176.300 -1.521 0.000 1.209 179 M CA -0.982 53.877 55.300 -0.736 0.000 0.826 179 M CB 1.632 34.007 32.600 -0.375 0.000 1.657 179 M HN -0.199 nan 8.290 nan 0.000 0.492 180 K N 1.613 121.134 120.400 -1.465 0.000 2.382 180 K HA 0.343 4.662 4.320 -0.002 0.000 0.286 180 K C -1.153 175.019 176.600 -0.712 0.000 1.062 180 K CA 0.684 56.053 56.287 -1.531 0.000 1.000 180 K CB 0.323 32.336 32.500 -0.812 0.000 0.954 180 K HN 0.751 nan 8.250 nan 0.000 0.470 181 T N 3.766 117.859 114.554 -0.768 0.000 3.225 181 T HA 0.340 4.690 4.350 -0.002 0.000 0.356 181 T C -2.108 172.207 174.700 -0.641 0.000 1.460 181 T CA -0.788 61.077 62.100 -0.392 0.000 1.126 181 T CB 0.548 69.374 68.868 -0.071 0.000 1.321 181 T HN 0.805 nan 8.240 nan 0.000 0.478 182 H N 2.650 121.711 119.070 -0.015 0.000 3.064 182 H HA 0.364 4.920 4.556 -0.002 0.000 0.352 182 H C -2.250 172.733 175.328 -0.575 0.000 1.260 182 H CA -1.306 54.609 56.048 -0.222 0.000 1.160 182 H CB 1.715 31.449 29.762 -0.047 0.000 1.879 182 H HN 0.256 nan 8.280 nan 0.000 0.544 183 P HA -0.204 nan 4.420 nan 0.000 0.216 183 P C 0.444 177.613 177.300 -0.218 0.000 1.157 183 P CA 1.649 64.362 63.100 -0.645 0.000 0.880 183 P CB 0.331 31.741 31.700 -0.485 0.000 0.791 184 E N -1.543 118.578 120.200 -0.132 0.000 2.489 184 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 184 E C 1.119 177.698 176.600 -0.035 0.000 1.057 184 E CA 0.151 56.511 56.400 -0.066 0.000 0.866 184 E CB -0.366 29.300 29.700 -0.057 0.000 0.916 184 E HN 0.275 nan 8.360 nan 0.000 0.500 185 D N -0.281 120.110 120.400 -0.016 0.000 2.149 185 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 185 D C 1.543 177.830 176.300 -0.022 0.000 0.972 185 D CA 0.922 54.923 54.000 0.002 0.000 0.835 185 D CB -0.042 40.779 40.800 0.036 0.000 0.966 185 D HN 0.380 nan 8.370 nan 0.000 0.476 186 C N -0.822 118.460 119.300 -0.030 0.000 3.125 186 C HA 0.399 4.858 4.460 -0.002 0.000 0.284 186 C C 0.281 175.261 174.990 -0.017 0.000 1.386 186 C CA -0.842 58.161 59.018 -0.026 0.000 1.763 186 C CB -0.234 27.490 27.740 -0.027 0.000 2.377 186 C HN -0.027 nan 8.230 nan 0.000 0.620 187 K N 0.654 121.040 120.400 -0.023 0.000 3.077 187 K HA -0.189 4.130 4.320 -0.002 0.000 0.264 187 K C 0.387 176.980 176.600 -0.011 0.000 1.008 187 K CA 1.177 57.451 56.287 -0.022 0.000 0.740 187 K CB -2.152 30.334 32.500 -0.023 0.000 1.273 187 K HN 1.033 nan 8.250 nan 0.000 0.477 188 A N 0.759 123.581 122.820 0.003 0.000 2.440 188 A HA 0.157 4.476 4.320 -0.002 0.000 0.251 188 A C 1.238 178.835 177.584 0.021 0.000 1.089 188 A CA -0.022 52.038 52.037 0.038 0.000 0.779 188 A CB 0.305 19.388 19.000 0.137 0.000 1.022 188 A HN 0.246 nan 8.150 nan 0.000 0.492 189 D N 0.835 121.256 120.400 0.036 0.000 2.201 189 D HA 0.071 4.711 4.640 -0.002 0.000 0.209 189 D C 0.175 176.472 176.300 -0.005 0.000 0.961 189 D CA 1.170 55.200 54.000 0.051 0.000 0.861 189 D CB 0.251 41.157 40.800 0.176 0.000 0.997 189 D HN 0.380 nan 8.370 nan 0.000 0.486 190 I N 0.751 121.317 120.570 -0.006 0.000 2.447 190 I HA 0.192 4.361 4.170 -0.002 0.000 0.287 190 I C -1.106 175.019 176.117 0.015 0.000 1.023 190 I CA -0.724 60.549 61.300 -0.044 0.000 1.083 190 I CB 1.618 39.571 38.000 -0.078 0.000 1.245 190 I HN -0.095 nan 8.210 nan 0.000 0.434 191 Y N 6.587 126.809 120.300 -0.130 0.000 2.338 191 Y HA 0.532 5.081 4.550 -0.001 0.000 0.328 191 Y C -0.904 174.909 175.900 -0.146 0.000 0.965 191 Y CA -0.611 57.409 58.100 -0.133 0.000 1.208 191 Y CB 1.456 39.837 38.460 -0.131 0.000 1.132 191 Y HN 0.266 nan 8.280 nan 0.000 0.469 192 V N 6.373 126.120 119.914 -0.279 0.000 2.394 192 V HA 0.553 4.672 4.120 -0.002 0.000 0.282 192 V C 0.072 175.989 176.094 -0.295 0.000 1.031 192 V CA -0.156 62.017 62.300 -0.211 0.000 0.881 192 V CB 1.179 32.914 31.823 -0.146 0.000 0.982 192 V HN 0.900 nan 8.190 nan 0.000 0.451 193 T N 2.743 117.179 114.554 -0.197 0.000 2.618 193 T HA 0.893 5.242 4.350 -0.002 0.000 0.286 193 T C -0.357 174.279 174.700 -0.108 0.000 1.027 193 T CA 0.135 62.139 62.100 -0.161 0.000 1.063 193 T CB 2.001 70.784 68.868 -0.142 0.000 1.440 193 T HN 1.071 nan 8.240 nan 0.000 0.505 194 G N 0.353 109.118 108.800 -0.060 0.000 2.608 194 G HA2 0.581 4.540 3.960 -0.002 0.000 0.291 194 G HA3 0.581 4.540 3.960 -0.002 0.000 0.291 194 G C -2.727 172.175 174.900 0.004 0.000 1.425 194 G CA -0.808 44.264 45.100 -0.047 0.000 0.787 194 G HN 0.475 nan 8.290 nan 0.000 0.484 195 P HA 0.093 nan 4.420 nan 0.000 0.262 195 P C 0.505 177.824 177.300 0.032 0.000 1.304 195 P CA 0.129 63.250 63.100 0.035 0.000 0.859 195 P CB -0.158 31.561 31.700 0.032 0.000 1.310 196 N N -1.363 117.343 118.700 0.010 0.000 2.270 196 N HA 0.046 4.785 4.740 -0.002 0.000 0.198 196 N C 1.169 176.674 175.510 -0.007 0.000 1.117 196 N CA -0.114 52.937 53.050 0.001 0.000 0.845 196 N CB 0.173 38.654 38.487 -0.010 0.000 0.980 196 N HN -0.143 nan 8.380 nan 0.000 0.486 197 K N 0.272 120.675 120.400 0.005 0.000 4.399 197 K HA 0.264 4.584 4.320 -0.002 0.000 0.226 197 K C 1.393 178.019 176.600 0.043 0.000 1.205 197 K CA 0.118 56.411 56.287 0.010 0.000 1.822 197 K CB -0.953 31.548 32.500 0.002 0.000 2.605 197 K HN 0.059 nan 8.250 nan 0.000 0.531 198 C N 2.236 121.578 119.300 0.070 0.000 2.419 198 C HA 0.063 4.522 4.460 -0.002 0.000 0.281 198 C C 2.632 177.715 174.990 0.155 0.000 1.336 198 C CA 0.484 59.587 59.018 0.141 0.000 1.770 198 C CB -1.018 26.735 27.740 0.022 0.000 1.929 198 C HN 0.316 nan 8.230 nan 0.000 0.509 199 L N 0.652 121.931 121.223 0.093 0.000 2.552 199 L HA 0.143 4.482 4.340 -0.002 0.000 0.227 199 L C 1.914 178.936 176.870 0.253 0.000 1.146 199 L CA 1.033 55.958 54.840 0.142 0.000 0.858 199 L CB -0.718 41.376 42.059 0.058 0.000 0.969 199 L HN 0.518 nan 8.230 nan 0.000 0.451 200 G N 0.348 109.208 108.800 0.101 0.000 2.160 200 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 200 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 200 G C 0.169 175.119 174.900 0.083 0.000 1.022 200 G CA 0.158 45.233 45.100 -0.042 0.000 0.741 200 G HN 0.519 nan 8.290 nan 0.000 0.508 201 A N -0.072 122.796 122.820 0.080 0.000 2.299 201 A HA 1.007 5.326 4.320 -0.002 0.000 0.332 201 A C -1.698 175.904 177.584 0.030 0.000 1.131 201 A CA -1.262 50.816 52.037 0.069 0.000 0.844 201 A CB 1.768 20.812 19.000 0.074 0.000 1.251 201 A HN 0.210 nan 8.150 nan 0.000 0.486 202 P HA 0.387 nan 4.420 nan 0.000 0.277 202 P C -2.789 174.520 177.300 0.014 0.000 1.271 202 P CA -1.486 61.624 63.100 0.016 0.000 0.795 202 P CB -0.583 31.130 31.700 0.022 0.000 1.101 203 P HA 0.285 nan 4.420 nan 0.000 0.275 203 P C 0.656 177.965 177.300 0.014 0.000 1.227 203 P CA 0.553 63.657 63.100 0.007 0.000 0.781 203 P CB 0.220 31.925 31.700 0.008 0.000 0.906 204 G N 1.196 110.000 108.800 0.007 0.000 3.942 204 G HA2 0.004 3.963 3.960 -0.002 0.000 0.219 204 G HA3 0.004 3.963 3.960 -0.002 0.000 0.219 204 G C -0.507 174.385 174.900 -0.013 0.000 0.869 204 G CA -0.281 44.829 45.100 0.016 0.000 0.851 204 G HN 0.390 nan 8.290 nan 0.000 0.560 205 L N 1.244 122.437 121.223 -0.050 0.000 2.333 205 L HA 0.785 5.124 4.340 -0.002 0.000 0.263 205 L C -0.524 176.274 176.870 -0.121 0.000 1.014 205 L CA -0.897 53.867 54.840 -0.127 0.000 0.820 205 L CB 2.487 44.457 42.059 -0.148 0.000 1.352 205 L HN -0.017 nan 8.230 nan 0.000 0.421 206 T N 1.889 116.339 114.554 -0.173 0.000 2.841 206 T HA 0.625 4.974 4.350 -0.002 0.000 0.283 206 T C -0.490 174.118 174.700 -0.153 0.000 1.000 206 T CA -0.467 61.548 62.100 -0.142 0.000 0.977 206 T CB 1.505 70.292 68.868 -0.135 0.000 0.979 206 T HN 0.361 nan 8.240 nan 0.000 0.446 207 M N 3.563 123.087 119.600 -0.127 0.000 2.167 207 M HA 0.523 5.002 4.480 -0.002 0.000 0.333 207 M C -0.620 175.617 176.300 -0.105 0.000 1.030 207 M CA -0.324 54.902 55.300 -0.124 0.000 0.963 207 M CB 1.776 34.287 32.600 -0.148 0.000 1.589 207 M HN 0.386 nan 8.290 nan 0.000 0.431 208 M N 2.537 122.093 119.600 -0.074 0.000 2.142 208 M HA 0.573 5.052 4.480 -0.002 0.000 0.299 208 M C -0.428 175.852 176.300 -0.032 0.000 0.960 208 M CA -0.463 54.806 55.300 -0.052 0.000 0.920 208 M CB 1.508 34.065 32.600 -0.071 0.000 1.541 208 M HN 0.790 nan 8.290 nan 0.000 0.429 209 G N 3.749 112.546 108.800 -0.004 0.000 2.380 209 G HA2 0.523 4.482 3.960 -0.002 0.000 0.262 209 G HA3 0.523 4.482 3.960 -0.002 0.000 0.262 209 G C -1.074 173.787 174.900 -0.065 0.000 1.243 209 G CA -0.334 44.746 45.100 -0.034 0.000 0.865 209 G HN 0.575 nan 8.290 nan 0.000 0.513 210 V N 2.310 122.168 119.914 -0.094 0.000 2.525 210 V HA 0.391 4.510 4.120 -0.002 0.000 0.299 210 V C 0.473 176.485 176.094 -0.136 0.000 1.034 210 V CA -0.944 61.194 62.300 -0.270 0.000 0.863 210 V CB 1.400 32.767 31.823 -0.760 0.000 0.999 210 V HN 1.051 nan 8.190 nan 0.000 0.423 211 S N 3.285 118.932 115.700 -0.089 0.000 2.585 211 S HA 0.228 4.697 4.470 -0.002 0.000 0.273 211 S C 0.968 175.654 174.600 0.143 0.000 1.339 211 S CA -0.344 57.877 58.200 0.035 0.000 1.028 211 S CB 1.139 64.362 63.200 0.039 0.000 0.906 211 S HN 0.659 nan 8.310 nan 0.000 0.528 212 E N 1.559 121.890 120.200 0.218 0.000 2.097 212 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 212 E C 2.026 178.779 176.600 0.256 0.000 1.000 212 E CA 1.317 57.891 56.400 0.291 0.000 0.804 212 E CB -0.383 29.423 29.700 0.178 0.000 0.740 212 E HN 0.813 nan 8.360 nan 0.000 0.454 213 R N 0.338 120.951 120.500 0.187 0.000 2.081 213 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 213 R C 2.217 178.713 176.300 0.327 0.000 1.131 213 R CA 1.340 57.580 56.100 0.232 0.000 0.960 213 R CB -0.146 30.247 30.300 0.154 0.000 0.856 213 R HN 0.154 nan 8.270 nan 0.000 0.436 214 A N -0.027 122.936 122.820 0.239 0.000 1.902 214 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 214 A C 1.888 179.482 177.584 0.016 0.000 1.181 214 A CA 1.233 53.316 52.037 0.076 0.000 0.623 214 A CB -1.006 17.951 19.000 -0.071 0.000 0.818 214 A HN 0.584 nan 8.150 nan 0.000 0.443 215 W N -0.273 121.075 121.300 0.080 0.000 2.318 215 W HA -0.180 4.479 4.660 -0.002 0.000 0.313 215 W C 2.795 179.345 176.519 0.052 0.000 1.221 215 W CA 1.428 58.810 57.345 0.061 0.000 1.266 215 W CB -0.113 29.387 29.460 0.066 0.000 1.150 215 W HN 0.407 nan 8.180 nan 0.000 0.496 216 A N -0.012 122.995 122.820 0.312 0.000 1.930 216 A HA -0.216 4.104 4.320 -0.002 0.000 0.217 216 A C 1.849 179.514 177.584 0.135 0.000 1.175 216 A CA 1.958 54.114 52.037 0.199 0.000 0.627 216 A CB -0.773 18.330 19.000 0.172 0.000 0.815 216 A HN 0.315 nan 8.150 nan 0.000 0.443 217 K N -0.797 119.659 120.400 0.094 0.000 2.025 217 K HA -0.059 4.260 4.320 -0.002 0.000 0.207 217 K C 2.087 178.674 176.600 -0.022 0.000 1.049 217 K CA 1.665 57.940 56.287 -0.020 0.000 0.933 217 K CB -0.250 32.100 32.500 -0.249 0.000 0.714 217 K HN 0.483 nan 8.250 nan 0.000 0.438 218 M N 0.423 120.021 119.600 -0.003 0.000 2.132 218 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 218 M C 1.980 178.325 176.300 0.076 0.000 1.065 218 M CA 1.647 56.954 55.300 0.011 0.000 1.122 218 M CB -0.120 32.482 32.600 0.003 0.000 1.365 218 M HN 0.049 nan 8.290 nan 0.000 0.411 219 K N 0.195 120.679 120.400 0.141 0.000 2.211 219 K HA -0.015 4.305 4.320 -0.002 0.000 0.203 219 K C 1.967 178.615 176.600 0.080 0.000 1.050 219 K CA 1.121 57.487 56.287 0.131 0.000 0.945 219 K CB -0.106 32.487 32.500 0.155 0.000 0.732 219 K HN 0.278 nan 8.250 nan 0.000 0.451 220 A N 1.643 124.503 122.820 0.067 0.000 2.016 220 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 220 A C 0.993 178.598 177.584 0.035 0.000 1.162 220 A CA 0.446 52.512 52.037 0.048 0.000 0.662 220 A CB -0.300 18.729 19.000 0.047 0.000 0.812 220 A HN 0.206 nan 8.150 nan 0.000 0.450 221 N N 0.579 119.294 118.700 0.026 0.000 2.405 221 N HA 0.208 4.947 4.740 -0.002 0.000 0.260 221 N C -2.069 173.454 175.510 0.023 0.000 1.152 221 N CA -2.050 51.009 53.050 0.015 0.000 0.948 221 N CB 1.026 39.507 38.487 -0.010 0.000 1.111 221 N HN -0.063 nan 8.380 nan 0.000 0.485 222 P HA -0.093 nan 4.420 nan 0.000 0.219 222 P C 0.818 178.137 177.300 0.031 0.000 1.146 222 P CA 1.135 64.253 63.100 0.030 0.000 0.808 222 P CB 0.256 31.975 31.700 0.031 0.000 0.779 223 L N -2.239 119.002 121.223 0.030 0.000 2.591 223 L HA 0.183 4.522 4.340 -0.002 0.000 0.228 223 L C 1.089 177.964 176.870 0.009 0.000 1.133 223 L CA -0.491 54.371 54.840 0.037 0.000 0.880 223 L CB -0.634 41.462 42.059 0.062 0.000 1.033 223 L HN -0.139 nan 8.230 nan 0.000 0.450 224 A N 1.111 123.927 122.820 -0.007 0.000 2.488 224 A HA 0.350 4.669 4.320 -0.002 0.000 0.249 224 A C -2.194 175.389 177.584 -0.002 0.000 1.083 224 A CA -1.051 50.965 52.037 -0.034 0.000 0.768 224 A CB -0.427 18.564 19.000 -0.015 0.000 1.017 224 A HN -0.051 nan 8.150 nan 0.000 0.496 225 P HA 0.221 nan 4.420 nan 0.000 0.264 225 P C -0.419 176.923 177.300 0.070 0.000 1.193 225 P CA 0.524 63.641 63.100 0.028 0.000 0.763 225 P CB 0.401 32.109 31.700 0.014 0.000 0.810 226 R N 2.514 123.060 120.500 0.076 0.000 2.725 226 R HA 0.686 5.025 4.340 -0.002 0.000 0.277 226 R C -0.376 175.978 176.300 0.091 0.000 0.987 226 R CA -0.902 55.253 56.100 0.091 0.000 0.901 226 R CB 1.614 31.955 30.300 0.068 0.000 1.207 226 R HN 0.444 nan 8.270 nan 0.000 0.463 227 A N 1.026 123.909 122.820 0.105 0.000 2.466 227 A HA -0.167 4.152 4.320 -0.002 0.000 0.295 227 A C -0.169 177.484 177.584 0.115 0.000 1.465 227 A CA 1.428 53.528 52.037 0.105 0.000 0.744 227 A CB -1.384 17.656 19.000 0.067 0.000 1.098 227 A HN 0.542 nan 8.150 nan 0.000 0.402 228 S N -1.333 114.466 115.700 0.165 0.000 2.547 228 S HA 0.594 5.063 4.470 -0.002 0.000 0.270 228 S C 0.526 175.252 174.600 0.210 0.000 1.150 228 S CA 0.287 58.568 58.200 0.136 0.000 0.850 228 S CB 1.225 64.484 63.200 0.097 0.000 1.118 228 S HN 1.200 nan 8.310 nan 0.000 0.461 229 M N 3.276 122.944 119.600 0.114 0.000 2.202 229 M HA 0.131 4.610 4.480 -0.002 0.000 0.262 229 M C 1.062 177.457 176.300 0.159 0.000 1.063 229 M CA 1.845 57.220 55.300 0.124 0.000 1.097 229 M CB -0.462 32.127 32.600 -0.019 0.000 1.382 229 M HN 0.741 nan 8.290 nan 0.000 0.413 230 L N -1.042 120.235 121.223 0.091 0.000 2.627 230 L HA 0.103 4.442 4.340 -0.002 0.000 0.233 230 L C 0.818 177.726 176.870 0.063 0.000 1.144 230 L CA -0.330 54.528 54.840 0.030 0.000 0.892 230 L CB -0.693 41.348 42.059 -0.030 0.000 1.039 230 L HN 0.102 nan 8.230 nan 0.000 0.442 231 S N -0.038 115.769 115.700 0.179 0.000 2.474 231 S HA 0.331 4.800 4.470 -0.002 0.000 0.276 231 S C 1.114 175.890 174.600 0.293 0.000 1.227 231 S CA -0.502 57.830 58.200 0.220 0.000 1.050 231 S CB 0.837 64.202 63.200 0.276 0.000 0.939 231 S HN 0.177 nan 8.310 nan 0.000 0.490 232 I N 5.131 125.824 120.570 0.204 0.000 2.494 232 I HA -0.044 4.125 4.170 -0.002 0.000 0.250 232 I C 2.232 178.611 176.117 0.436 0.000 1.112 232 I CA 0.621 62.066 61.300 0.241 0.000 1.438 232 I CB -0.274 37.747 38.000 0.034 0.000 1.111 232 I HN 0.697 nan 8.210 nan 0.000 0.431 233 V N -1.492 118.641 119.914 0.365 0.000 2.490 233 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 233 V C 1.818 178.097 176.094 0.309 0.000 1.061 233 V CA 1.864 64.421 62.300 0.429 0.000 1.064 233 V CB -0.856 31.134 31.823 0.279 0.000 0.670 233 V HN 0.281 nan 8.190 nan 0.000 0.461 234 D N -0.309 120.253 120.400 0.270 0.000 2.218 234 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 234 D C 1.497 177.784 176.300 -0.022 0.000 0.976 234 D CA 1.572 55.633 54.000 0.101 0.000 0.853 234 D CB -0.308 40.545 40.800 0.089 0.000 0.939 234 D HN 0.761 nan 8.370 nan 0.000 0.481 235 W N 1.212 122.613 121.300 0.168 0.000 3.290 235 W HA 0.189 4.848 4.660 -0.002 0.000 0.287 235 W C 1.981 178.628 176.519 0.212 0.000 1.288 235 W CA -0.458 56.993 57.345 0.176 0.000 1.725 235 W CB -0.064 29.525 29.460 0.216 0.000 1.103 235 W HN 0.007 nan 8.180 nan 0.000 0.670 236 E N 1.009 121.380 120.200 0.284 0.000 2.097 236 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 236 E C 0.799 177.453 176.600 0.090 0.000 1.000 236 E CA 1.659 58.067 56.400 0.013 0.000 0.804 236 E CB -0.202 29.197 29.700 -0.502 0.000 0.740 236 E HN 0.428 nan 8.360 nan 0.000 0.454 237 N N -1.041 117.637 118.700 -0.038 0.000 2.205 237 N HA 0.177 4.916 4.740 -0.002 0.000 0.201 237 N C 0.943 176.176 175.510 -0.462 0.000 1.128 237 N CA 0.302 53.210 53.050 -0.236 0.000 0.867 237 N CB 0.791 39.105 38.487 -0.287 0.000 0.996 237 N HN 0.080 nan 8.380 nan 0.000 0.503 238 A N 1.400 124.120 122.820 -0.167 0.000 2.172 238 A HA -0.109 4.211 4.320 -0.002 0.000 0.216 238 A C 1.709 179.262 177.584 -0.052 0.000 1.154 238 A CA 0.439 52.337 52.037 -0.232 0.000 0.701 238 A CB -0.788 18.183 19.000 -0.048 0.000 0.789 238 A HN 0.673 nan 8.150 nan 0.000 0.465 239 W N -0.429 121.000 121.300 0.215 0.000 2.425 239 W HA 0.065 4.724 4.660 -0.002 0.000 0.277 239 W C 0.629 177.232 176.519 0.141 0.000 1.231 239 W CA 0.636 58.160 57.345 0.298 0.000 1.248 239 W CB -1.114 28.456 29.460 0.183 0.000 1.117 239 W HN 0.351 nan 8.180 nan 0.000 0.568 240 S N 2.427 117.577 115.700 -0.918 0.000 2.523 240 S HA 0.165 4.634 4.470 -0.002 0.000 0.275 240 S C 1.562 175.887 174.600 -0.458 0.000 1.281 240 S CA -0.427 57.207 58.200 -0.943 0.000 1.050 240 S CB 1.045 63.387 63.200 -1.431 0.000 0.937 240 S HN 0.342 nan 8.310 nan 0.000 0.492 241 R N 2.941 123.304 120.500 -0.230 0.000 2.249 241 R HA -0.066 4.273 4.340 -0.002 0.000 0.230 241 R C -0.176 176.000 176.300 -0.207 0.000 1.121 241 R CA 1.625 57.626 56.100 -0.164 0.000 0.997 241 R CB -0.339 29.927 30.300 -0.056 0.000 0.867 241 R HN 0.507 nan 8.270 nan 0.000 0.465 242 D N 0.177 120.424 120.400 -0.256 0.000 2.340 242 D HA 0.129 4.768 4.640 -0.002 0.000 0.217 242 D C -0.283 175.857 176.300 -0.267 0.000 1.081 242 D CA 0.374 54.246 54.000 -0.214 0.000 0.842 242 D CB 0.458 41.152 40.800 -0.176 0.000 0.934 242 D HN 0.082 nan 8.370 nan 0.000 0.511 243 K N 1.326 121.494 120.400 -0.387 0.000 2.328 243 K HA 0.437 4.756 4.320 -0.002 0.000 0.246 243 K C -2.440 173.848 176.600 -0.520 0.000 0.955 243 K CA -1.765 54.268 56.287 -0.424 0.000 0.817 243 K CB 2.545 34.735 32.500 -0.516 0.000 1.208 243 K HN -0.105 nan 8.250 nan 0.000 0.432 244 P HA 0.340 nan 4.420 nan 0.000 0.277 244 P C -0.751 176.143 177.300 -0.678 0.000 1.271 244 P CA -0.412 62.490 63.100 -0.329 0.000 0.795 244 P CB 0.458 32.114 31.700 -0.072 0.000 1.101 245 F N -0.535 119.225 119.950 -0.317 0.000 2.420 245 F HA 0.329 4.855 4.527 -0.001 0.000 0.342 245 F C -1.086 174.361 175.800 -0.588 0.000 1.113 245 F CA -1.941 55.693 58.000 -0.611 0.000 1.059 245 F CB 0.360 39.035 39.000 -0.540 0.000 1.128 245 F HN 0.222 nan 8.300 nan 0.000 0.475 246 P HA -0.146 nan 4.420 nan 0.000 0.216 246 P C -0.546 176.730 177.300 -0.041 0.000 1.153 246 P CA 1.632 64.419 63.100 -0.521 0.000 0.858 246 P CB 0.065 31.215 31.700 -0.916 0.000 0.789 247 F N -5.847 114.111 119.950 0.014 0.000 2.754 247 F HA 0.549 5.075 4.527 -0.001 0.000 0.320 247 F C -0.628 175.243 175.800 0.119 0.000 1.156 247 F CA -1.383 56.697 58.000 0.135 0.000 0.950 247 F CB 0.130 39.245 39.000 0.192 0.000 1.388 247 F HN -0.580 nan 8.300 nan 0.000 0.485 248 T N 3.586 118.348 114.554 0.346 0.000 2.817 248 T HA 0.253 4.603 4.350 -0.002 0.000 0.295 248 T C -2.334 172.295 174.700 -0.119 0.000 0.958 248 T CA -0.616 61.510 62.100 0.042 0.000 1.157 248 T CB -0.016 68.896 68.868 0.072 0.000 0.898 248 T HN 0.366 nan 8.240 nan 0.000 0.536 249 P HA 0.147 nan 4.420 nan 0.000 0.272 249 P C -0.508 176.660 177.300 -0.220 0.000 1.230 249 P CA -0.526 62.129 63.100 -0.741 0.000 0.788 249 P CB 0.541 31.745 31.700 -0.827 0.000 0.949 250 S N 1.267 117.036 115.700 0.116 0.000 3.065 250 S HA 0.063 4.532 4.470 -0.002 0.000 0.311 250 S C 1.738 176.437 174.600 0.165 0.000 1.204 250 S CA -0.544 57.767 58.200 0.186 0.000 1.040 250 S CB -0.827 62.536 63.200 0.271 0.000 1.436 250 S HN 0.206 nan 8.310 nan 0.000 0.532 251 V N 2.845 122.781 119.914 0.036 0.000 2.332 251 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 251 V C 2.297 178.477 176.094 0.144 0.000 1.055 251 V CA 2.080 64.406 62.300 0.044 0.000 1.038 251 V CB -0.681 31.011 31.823 -0.219 0.000 0.651 251 V HN 0.705 nan 8.190 nan 0.000 0.450 252 S N -0.821 114.935 115.700 0.093 0.000 2.387 252 S HA -0.129 4.340 4.470 -0.002 0.000 0.226 252 S C 1.934 176.599 174.600 0.109 0.000 1.026 252 S CA 0.909 59.167 58.200 0.096 0.000 0.972 252 S CB -0.241 62.999 63.200 0.068 0.000 0.814 252 S HN 0.611 nan 8.310 nan 0.000 0.477 253 E N 1.304 121.573 120.200 0.115 0.000 2.110 253 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 253 E C 1.967 178.634 176.600 0.113 0.000 0.988 253 E CA 0.639 57.101 56.400 0.103 0.000 0.804 253 E CB -0.295 29.463 29.700 0.097 0.000 0.745 253 E HN 0.403 nan 8.360 nan 0.000 0.458 254 I N 1.533 122.207 120.570 0.174 0.000 2.315 254 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 254 I C 1.784 177.980 176.117 0.132 0.000 1.117 254 I CA 0.989 62.392 61.300 0.173 0.000 1.404 254 I CB -1.095 37.103 38.000 0.331 0.000 1.071 254 I HN 0.139 nan 8.210 nan 0.000 0.419 255 N N 0.590 119.384 118.700 0.157 0.000 2.104 255 N HA -0.146 4.593 4.740 -0.002 0.000 0.190 255 N C 2.010 177.574 175.510 0.088 0.000 1.024 255 N CA 1.279 54.402 53.050 0.122 0.000 0.853 255 N CB -0.314 38.247 38.487 0.124 0.000 1.008 255 N HN 0.400 nan 8.380 nan 0.000 0.424 256 G N 1.160 110.012 108.800 0.086 0.000 2.418 256 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 256 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 256 G C 1.440 176.383 174.900 0.071 0.000 1.158 256 G CA 0.370 45.517 45.100 0.077 0.000 0.771 256 G HN 0.149 nan 8.290 nan 0.000 0.545 257 L N 1.041 122.299 121.223 0.058 0.000 2.046 257 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 257 L C 2.222 179.115 176.870 0.038 0.000 1.077 257 L CA 2.470 57.334 54.840 0.041 0.000 0.747 257 L CB -0.665 41.398 42.059 0.008 0.000 0.896 257 L HN 0.239 nan 8.230 nan 0.000 0.432 258 D N -1.047 119.373 120.400 0.034 0.000 2.116 258 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 258 D C 2.124 178.447 176.300 0.038 0.000 0.998 258 D CA 1.776 55.792 54.000 0.028 0.000 0.836 258 D CB -0.070 40.748 40.800 0.030 0.000 0.951 258 D HN 0.213 nan 8.370 nan 0.000 0.449 259 V N 0.681 120.623 119.914 0.047 0.000 2.295 259 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 259 V C 2.587 178.705 176.094 0.039 0.000 1.049 259 V CA 1.782 64.106 62.300 0.040 0.000 1.024 259 V CB -0.972 30.879 31.823 0.048 0.000 0.648 259 V HN 0.334 nan 8.190 nan 0.000 0.447 260 A N -0.163 122.698 122.820 0.069 0.000 1.908 260 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 260 A C 2.215 179.857 177.584 0.098 0.000 1.181 260 A CA 1.958 54.052 52.037 0.095 0.000 0.627 260 A CB -0.568 18.510 19.000 0.130 0.000 0.818 260 A HN 0.514 nan 8.150 nan 0.000 0.445 261 L N -0.696 120.584 121.223 0.095 0.000 2.056 261 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 261 L C 2.137 179.082 176.870 0.126 0.000 1.078 261 L CA 1.300 56.222 54.840 0.136 0.000 0.749 261 L CB -0.696 41.426 42.059 0.104 0.000 0.901 261 L HN 0.283 nan 8.230 nan 0.000 0.433 262 D N 0.341 120.778 120.400 0.062 0.000 2.104 262 D HA -0.179 4.460 4.640 -0.002 0.000 0.194 262 D C 2.395 178.698 176.300 0.004 0.000 0.994 262 D CA 1.256 55.272 54.000 0.027 0.000 0.830 262 D CB -0.242 40.563 40.800 0.008 0.000 0.959 262 D HN 0.235 nan 8.370 nan 0.000 0.452 263 L N -0.432 120.779 121.223 -0.021 0.000 2.012 263 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 263 L C 2.499 179.350 176.870 -0.030 0.000 1.073 263 L CA 1.255 56.034 54.840 -0.100 0.000 0.748 263 L CB -0.570 41.315 42.059 -0.292 0.000 0.891 263 L HN 0.110 nan 8.230 nan 0.000 0.431 264 Y N 0.597 120.847 120.300 -0.082 0.000 2.114 264 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 264 Y C 2.465 178.326 175.900 -0.065 0.000 1.143 264 Y CA 1.578 59.650 58.100 -0.047 0.000 1.135 264 Y CB -0.030 38.442 38.460 0.021 0.000 0.980 264 Y HN -0.007 nan 8.280 nan 0.000 0.499 265 L N 0.210 121.416 121.223 -0.028 0.000 2.093 265 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 265 L C 2.041 178.821 176.870 -0.150 0.000 1.085 265 L CA 1.133 55.894 54.840 -0.132 0.000 0.755 265 L CB -0.616 41.438 42.059 -0.007 0.000 0.904 265 L HN 0.301 nan 8.230 nan 0.000 0.435 266 N N -0.101 118.539 118.700 -0.101 0.000 2.216 266 N HA -0.196 4.543 4.740 -0.002 0.000 0.183 266 N C 1.776 177.212 175.510 -0.124 0.000 1.017 266 N CA 1.055 54.047 53.050 -0.097 0.000 0.861 266 N CB -0.064 38.383 38.487 -0.067 0.000 0.986 266 N HN 0.405 nan 8.380 nan 0.000 0.428 267 E N 0.299 120.412 120.200 -0.145 0.000 2.106 267 E HA -0.012 4.338 4.350 -0.002 0.000 0.192 267 E C -0.111 176.362 176.600 -0.211 0.000 0.984 267 E CA 0.686 56.995 56.400 -0.151 0.000 0.806 267 E CB 0.075 29.700 29.700 -0.124 0.000 0.750 267 E HN 0.295 nan 8.360 nan 0.000 0.458 268 G N 0.592 109.203 108.800 -0.315 0.000 3.445 268 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.686 268 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.686 268 G C -2.129 172.396 174.900 -0.624 0.000 1.113 268 G CA -0.310 44.552 45.100 -0.396 0.000 0.974 268 G HN 0.028 nan 8.290 nan 0.000 0.492 269 P HA -0.108 nan 4.420 nan 0.000 0.216 269 P C 1.723 178.001 177.300 -1.704 0.000 1.153 269 P CA 1.779 64.048 63.100 -1.385 0.000 0.858 269 P CB 0.231 31.245 31.700 -1.142 0.000 0.789 270 E N -0.497 118.938 120.200 -1.274 0.000 2.085 270 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 270 E C 2.144 178.498 176.600 -0.410 0.000 0.994 270 E CA 1.689 57.593 56.400 -0.827 0.000 0.801 270 E CB -1.102 28.372 29.700 -0.376 0.000 0.743 270 E HN 0.157 nan 8.360 nan 0.000 0.453 271 A N 0.387 123.000 122.820 -0.345 0.000 1.902 271 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 271 A C 2.471 179.998 177.584 -0.095 0.000 1.181 271 A CA 1.388 53.325 52.037 -0.167 0.000 0.623 271 A CB -0.676 18.234 19.000 -0.151 0.000 0.818 271 A HN 0.148 nan 8.150 nan 0.000 0.443 272 V N -1.217 118.588 119.914 -0.183 0.000 2.295 272 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 272 V C 2.462 178.730 176.094 0.289 0.000 1.049 272 V CA 1.748 64.082 62.300 0.056 0.000 1.024 272 V CB -1.106 30.752 31.823 0.058 0.000 0.648 272 V HN 0.787 nan 8.190 nan 0.000 0.447 273 W N 0.391 121.752 121.300 0.100 0.000 2.338 273 W HA -0.134 4.525 4.660 -0.002 0.000 0.304 273 W C 2.768 179.349 176.519 0.102 0.000 1.212 273 W CA 1.297 58.675 57.345 0.056 0.000 1.264 273 W CB -1.711 27.748 29.460 -0.002 0.000 1.142 273 W HN 0.326 nan 8.180 nan 0.000 0.512 274 A N 1.638 124.615 122.820 0.262 0.000 1.908 274 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 274 A C 2.175 179.846 177.584 0.144 0.000 1.181 274 A CA 2.652 54.787 52.037 0.163 0.000 0.627 274 A CB -0.943 18.107 19.000 0.085 0.000 0.818 274 A HN 0.455 nan 8.150 nan 0.000 0.445 275 R N -1.712 118.880 120.500 0.153 0.000 2.148 275 R HA -0.065 4.274 4.340 -0.002 0.000 0.223 275 R C 1.857 178.211 176.300 0.091 0.000 1.088 275 R CA 1.520 57.677 56.100 0.096 0.000 0.985 275 R CB -0.769 29.568 30.300 0.062 0.000 0.880 275 R HN 0.546 nan 8.270 nan 0.000 0.451 276 H N 1.559 120.696 119.070 0.111 0.000 2.293 276 H HA 0.031 4.586 4.556 -0.002 0.000 0.300 276 H C 2.338 177.691 175.328 0.042 0.000 1.082 276 H CA 2.351 58.463 56.048 0.106 0.000 1.308 276 H CB -0.250 29.596 29.762 0.140 0.000 1.375 276 H HN 0.423 nan 8.280 nan 0.000 0.495 277 A N 0.454 123.386 122.820 0.187 0.000 1.902 277 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 277 A C 2.299 179.894 177.584 0.017 0.000 1.181 277 A CA 1.583 53.670 52.037 0.082 0.000 0.623 277 A CB -0.761 18.291 19.000 0.087 0.000 0.818 277 A HN 0.339 nan 8.150 nan 0.000 0.443 278 L N -0.287 120.948 121.223 0.020 0.000 2.056 278 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 278 L C 2.463 179.289 176.870 -0.074 0.000 1.078 278 L CA 2.755 57.584 54.840 -0.018 0.000 0.749 278 L CB -1.025 41.032 42.059 -0.003 0.000 0.901 278 L HN 0.368 nan 8.230 nan 0.000 0.433 279 T N -0.108 114.384 114.554 -0.103 0.000 2.708 279 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 279 T C 1.902 176.339 174.700 -0.439 0.000 1.037 279 T CA 1.410 63.385 62.100 -0.208 0.000 1.146 279 T CB -0.557 68.211 68.868 -0.167 0.000 0.865 279 T HN 0.519 nan 8.240 nan 0.000 0.435 280 A N 1.537 124.081 122.820 -0.460 0.000 1.902 280 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 280 A C 2.234 179.711 177.584 -0.178 0.000 1.181 280 A CA 1.890 53.666 52.037 -0.435 0.000 0.623 280 A CB -0.547 18.394 19.000 -0.097 0.000 0.818 280 A HN 0.472 nan 8.150 nan 0.000 0.443 281 K N -0.298 120.038 120.400 -0.108 0.000 2.063 281 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 281 K C 2.152 178.717 176.600 -0.059 0.000 1.048 281 K CA 1.301 57.554 56.287 -0.057 0.000 0.928 281 K CB -0.332 32.147 32.500 -0.035 0.000 0.713 281 K HN 0.368 nan 8.250 nan 0.000 0.442 282 A N 1.022 123.794 122.820 -0.079 0.000 1.902 282 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 282 A C 2.078 179.630 177.584 -0.054 0.000 1.181 282 A CA 1.709 53.710 52.037 -0.060 0.000 0.623 282 A CB -0.518 18.444 19.000 -0.063 0.000 0.818 282 A HN 0.453 nan 8.150 nan 0.000 0.443 283 M N -0.030 119.518 119.600 -0.088 0.000 2.065 283 M HA -0.161 4.318 4.480 -0.002 0.000 0.259 283 M C 2.123 178.422 176.300 -0.001 0.000 1.069 283 M CA 1.810 57.091 55.300 -0.031 0.000 1.110 283 M CB -0.412 32.179 32.600 -0.015 0.000 1.328 283 M HN 0.386 nan 8.290 nan 0.000 0.405 284 R N -0.533 119.964 120.500 -0.004 0.000 2.081 284 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 284 R C 2.226 178.527 176.300 0.002 0.000 1.131 284 R CA 1.457 57.563 56.100 0.010 0.000 0.960 284 R CB -0.859 29.446 30.300 0.009 0.000 0.856 284 R HN 0.541 nan 8.270 nan 0.000 0.436 285 A N 0.785 123.600 122.820 -0.008 0.000 1.908 285 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 285 A C 2.383 179.965 177.584 -0.005 0.000 1.181 285 A CA 1.886 53.919 52.037 -0.007 0.000 0.627 285 A CB -1.090 17.902 19.000 -0.012 0.000 0.818 285 A HN 0.483 nan 8.150 nan 0.000 0.445 286 G N -0.788 108.008 108.800 -0.006 0.000 2.402 286 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.216 286 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.216 286 G C 1.511 176.410 174.900 -0.000 0.000 1.162 286 G CA 1.102 46.200 45.100 -0.003 0.000 0.777 286 G HN 0.302 nan 8.290 nan 0.000 0.539 287 V N 1.090 121.005 119.914 0.002 0.000 2.255 287 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 287 V C 3.186 179.284 176.094 0.007 0.000 1.051 287 V CA 2.464 64.766 62.300 0.003 0.000 1.018 287 V CB -0.931 30.896 31.823 0.007 0.000 0.641 287 V HN 0.392 nan 8.190 nan 0.000 0.445 288 T N 0.281 114.840 114.554 0.008 0.000 2.777 288 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 288 T C 2.011 176.714 174.700 0.005 0.000 1.040 288 T CA 1.531 63.635 62.100 0.008 0.000 1.141 288 T CB -0.440 68.432 68.868 0.006 0.000 0.868 288 T HN 0.561 nan 8.240 nan 0.000 0.444 289 A N 2.182 125.004 122.820 0.002 0.000 2.019 289 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 289 A C 2.295 179.881 177.584 0.003 0.000 1.164 289 A CA 1.658 53.696 52.037 0.001 0.000 0.644 289 A CB -0.759 18.240 19.000 -0.001 0.000 0.805 289 A HN 0.718 nan 8.150 nan 0.000 0.449 290 M N -3.158 116.444 119.600 0.004 0.000 2.558 290 M HA 0.371 4.850 4.480 -0.002 0.000 0.255 290 M C 1.140 177.446 176.300 0.009 0.000 1.113 290 M CA 1.315 56.618 55.300 0.005 0.000 1.097 290 M CB 0.203 32.806 32.600 0.004 0.000 1.426 290 M HN 0.634 nan 8.290 nan 0.000 0.488 291 G N 1.399 110.205 108.800 0.009 0.000 2.159 291 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.170 291 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.170 291 G C -0.276 174.634 174.900 0.016 0.000 1.007 291 G CA -0.270 44.837 45.100 0.012 0.000 0.672 291 G HN 0.420 nan 8.290 nan 0.000 0.507 292 L N 0.610 121.843 121.223 0.016 0.000 2.376 292 L HA 0.790 5.129 4.340 -0.002 0.000 0.267 292 L C 0.454 177.341 176.870 0.028 0.000 1.035 292 L CA -0.954 53.900 54.840 0.023 0.000 0.800 292 L CB 1.815 43.885 42.059 0.017 0.000 1.290 292 L HN 0.105 nan 8.230 nan 0.000 0.462 293 S N -0.066 115.661 115.700 0.044 0.000 2.473 293 S HA 0.405 4.874 4.470 -0.002 0.000 0.307 293 S C -0.447 174.200 174.600 0.079 0.000 1.094 293 S CA -0.620 57.610 58.200 0.051 0.000 1.070 293 S CB 1.863 65.094 63.200 0.053 0.000 1.019 293 S HN 0.222 nan 8.310 nan 0.000 0.480 294 V N 4.824 124.778 119.914 0.066 0.000 2.655 294 V HA -0.016 4.103 4.120 -0.002 0.000 0.300 294 V C 1.258 177.438 176.094 0.143 0.000 1.044 294 V CA 0.104 62.462 62.300 0.097 0.000 1.095 294 V CB 0.410 32.270 31.823 0.062 0.000 0.952 294 V HN 1.068 nan 8.190 nan 0.000 0.485 295 W N 4.457 125.760 121.300 0.005 0.000 2.381 295 W HA -0.031 4.628 4.660 -0.001 0.000 0.301 295 W C 1.236 177.766 176.519 0.019 0.000 1.205 295 W CA 0.663 58.016 57.345 0.013 0.000 1.285 295 W CB 0.100 29.571 29.460 0.018 0.000 1.133 295 W HN 0.664 nan 8.180 nan 0.000 0.521 296 A N 1.113 123.943 122.820 0.017 0.000 2.565 296 A HA 0.267 4.586 4.320 -0.002 0.000 0.237 296 A C 1.371 178.855 177.584 -0.167 0.000 1.053 296 A CA 0.732 52.716 52.037 -0.089 0.000 0.755 296 A CB 0.330 19.340 19.000 0.017 0.000 0.980 296 A HN 0.496 nan 8.150 nan 0.000 0.506 297 A N 2.333 125.032 122.820 -0.202 0.000 2.024 297 A HA 0.200 4.520 4.320 -0.002 0.000 0.220 297 A C 1.328 178.854 177.584 -0.097 0.000 1.164 297 A CA 1.843 53.779 52.037 -0.168 0.000 0.643 297 A CB -0.587 18.325 19.000 -0.147 0.000 0.806 297 A HN 2.011 nan 8.150 nan 0.000 0.451 298 S N -2.601 113.059 115.700 -0.067 0.000 2.564 298 S HA 0.434 4.903 4.470 -0.002 0.000 0.274 298 S C -0.044 174.540 174.600 -0.026 0.000 1.124 298 S CA 0.077 58.252 58.200 -0.041 0.000 0.869 298 S CB 1.535 64.715 63.200 -0.033 0.000 1.105 298 S HN 0.166 nan 8.310 nan 0.000 0.472 299 D N 1.828 122.217 120.400 -0.018 0.000 2.182 299 D HA -0.160 4.479 4.640 -0.002 0.000 0.201 299 D C 2.059 178.352 176.300 -0.011 0.000 0.986 299 D CA 2.106 56.100 54.000 -0.010 0.000 0.847 299 D CB -0.074 40.721 40.800 -0.008 0.000 0.942 299 D HN 0.632 nan 8.370 nan 0.000 0.467 300 S N -0.084 115.608 115.700 -0.014 0.000 2.442 300 S HA -0.182 4.287 4.470 -0.002 0.000 0.236 300 S C 2.038 176.628 174.600 -0.016 0.000 1.007 300 S CA 1.056 59.248 58.200 -0.013 0.000 0.965 300 S CB -0.853 62.340 63.200 -0.012 0.000 0.773 300 S HN 0.618 nan 8.310 nan 0.000 0.504 301 I N -1.264 119.296 120.570 -0.017 0.000 3.956 301 I HA 0.558 4.727 4.170 -0.002 0.000 0.333 301 I C 0.732 176.837 176.117 -0.019 0.000 1.302 301 I CA -0.615 60.674 61.300 -0.017 0.000 1.122 301 I CB -0.176 37.818 38.000 -0.010 0.000 1.013 301 I HN 0.226 nan 8.210 nan 0.000 0.405 302 A N 1.589 124.400 122.820 -0.014 0.000 2.488 302 A HA 0.328 4.647 4.320 -0.002 0.000 0.249 302 A C 0.560 178.110 177.584 -0.056 0.000 1.083 302 A CA 0.135 52.168 52.037 -0.005 0.000 0.768 302 A CB 0.172 19.181 19.000 0.015 0.000 1.017 302 A HN 0.446 nan 8.150 nan 0.000 0.496 303 S N 3.031 118.668 115.700 -0.105 0.000 2.549 303 S HA 0.309 4.778 4.470 -0.002 0.000 0.283 303 S C -1.163 173.360 174.600 -0.129 0.000 1.320 303 S CA -0.952 57.088 58.200 -0.267 0.000 1.058 303 S CB 0.481 63.277 63.200 -0.674 0.000 0.882 303 S HN 0.583 nan 8.310 nan 0.000 0.498 304 P HA 0.061 nan 4.420 nan 0.000 0.245 304 P C 0.795 178.163 177.300 0.113 0.000 1.212 304 P CA 0.614 63.716 63.100 0.003 0.000 0.774 304 P CB -0.217 31.480 31.700 -0.005 0.000 0.999 305 T N -5.439 109.128 114.554 0.023 0.000 3.040 305 T HA 0.219 4.568 4.350 -0.002 0.000 0.266 305 T C 0.264 175.034 174.700 0.118 0.000 1.005 305 T CA 0.023 62.210 62.100 0.145 0.000 0.906 305 T CB -0.126 68.790 68.868 0.079 0.000 1.082 305 T HN -0.129 nan 8.240 nan 0.000 0.531 306 T N 1.476 116.077 114.554 0.079 0.000 3.291 306 T HA 0.420 4.769 4.350 -0.002 0.000 0.344 306 T C -1.319 173.417 174.700 0.059 0.000 1.293 306 T CA -0.564 61.539 62.100 0.005 0.000 1.108 306 T CB 2.012 70.985 68.868 0.175 0.000 1.231 306 T HN 0.057 nan 8.240 nan 0.000 0.474 307 T N 2.778 117.337 114.554 0.008 0.000 2.756 307 T HA 0.659 5.008 4.350 -0.002 0.000 0.290 307 T C 0.080 174.792 174.700 0.021 0.000 0.985 307 T CA -0.491 61.670 62.100 0.101 0.000 0.955 307 T CB 0.929 69.933 68.868 0.227 0.000 0.930 307 T HN 0.783 nan 8.240 nan 0.000 0.451 308 A N 3.606 126.469 122.820 0.071 0.000 2.289 308 A HA 0.676 4.996 4.320 -0.002 0.000 0.298 308 A C -0.172 177.467 177.584 0.091 0.000 1.208 308 A CA -0.546 51.518 52.037 0.046 0.000 0.845 308 A CB 0.462 19.512 19.000 0.082 0.000 1.125 308 A HN 0.672 nan 8.150 nan 0.000 0.517 309 V N 3.868 123.788 119.914 0.011 0.000 2.409 309 V HA 0.336 4.455 4.120 -0.002 0.000 0.291 309 V C 0.640 176.769 176.094 0.058 0.000 1.020 309 V CA -0.694 61.629 62.300 0.038 0.000 0.848 309 V CB 1.336 33.134 31.823 -0.042 0.000 0.990 309 V HN 1.010 nan 8.190 nan 0.000 0.430 310 R N 2.713 123.320 120.500 0.179 0.000 2.522 310 R HA 0.157 4.496 4.340 -0.002 0.000 0.284 310 R C -0.005 176.352 176.300 0.095 0.000 1.032 310 R CA -0.024 56.212 56.100 0.226 0.000 1.049 310 R CB 0.442 30.956 30.300 0.357 0.000 0.956 310 R HN 0.778 nan 8.270 nan 0.000 0.422 311 T N 7.987 122.570 114.554 0.048 0.000 2.834 311 T HA 0.147 4.496 4.350 -0.002 0.000 0.298 311 T C -2.230 172.502 174.700 0.053 0.000 0.966 311 T CA -0.928 61.188 62.100 0.027 0.000 1.141 311 T CB 0.936 69.802 68.868 -0.004 0.000 0.905 311 T HN 0.492 nan 8.240 nan 0.000 0.535 312 P HA 0.100 nan 4.420 nan 0.000 0.265 312 P C -0.316 177.007 177.300 0.039 0.000 1.193 312 P CA -0.351 62.775 63.100 0.044 0.000 0.765 312 P CB 0.337 32.058 31.700 0.035 0.000 0.823 313 D N 2.135 122.559 120.400 0.041 0.000 2.531 313 D HA 0.220 4.859 4.640 -0.002 0.000 0.239 313 D C 1.653 177.969 176.300 0.026 0.000 1.144 313 D CA 1.905 55.925 54.000 0.035 0.000 0.869 313 D CB -0.017 40.803 40.800 0.033 0.000 1.160 313 D HN 0.662 nan 8.370 nan 0.000 0.484 314 G N 1.034 109.847 108.800 0.021 0.000 2.254 314 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.225 314 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.225 314 G C 0.356 175.266 174.900 0.017 0.000 1.003 314 G CA 0.005 45.116 45.100 0.017 0.000 0.622 314 G HN 0.544 nan 8.290 nan 0.000 0.507 315 V N 2.211 122.137 119.914 0.020 0.000 2.583 315 V HA 0.442 4.561 4.120 -0.002 0.000 0.287 315 V C 0.294 176.397 176.094 0.015 0.000 1.051 315 V CA -0.078 62.234 62.300 0.020 0.000 1.010 315 V CB 1.724 33.562 31.823 0.025 0.000 0.988 315 V HN 0.379 nan 8.190 nan 0.000 0.478 316 D N 3.822 124.231 120.400 0.014 0.000 2.365 316 D HA 0.045 4.684 4.640 -0.002 0.000 0.237 316 D C 0.983 177.289 176.300 0.011 0.000 1.190 316 D CA -0.076 53.929 54.000 0.009 0.000 0.867 316 D CB 1.149 41.954 40.800 0.009 0.000 1.050 316 D HN 0.633 nan 8.370 nan 0.000 0.491 317 E N 4.104 124.305 120.200 0.003 0.000 2.106 317 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 317 E C 1.385 177.992 176.600 0.012 0.000 0.984 317 E CA 0.793 57.195 56.400 0.003 0.000 0.806 317 E CB 0.215 29.902 29.700 -0.022 0.000 0.750 317 E HN 0.563 nan 8.360 nan 0.000 0.458 318 K N 0.096 120.498 120.400 0.004 0.000 2.026 318 K HA -0.103 4.216 4.320 -0.002 0.000 0.208 318 K C 2.060 178.669 176.600 0.015 0.000 1.048 318 K CA 1.269 57.560 56.287 0.006 0.000 0.929 318 K CB -0.167 32.332 32.500 -0.002 0.000 0.713 318 K HN 0.077 nan 8.250 nan 0.000 0.439 319 A N 1.274 124.103 122.820 0.014 0.000 1.969 319 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 319 A C 2.039 179.641 177.584 0.030 0.000 1.169 319 A CA 1.201 53.248 52.037 0.016 0.000 0.635 319 A CB -0.554 18.454 19.000 0.013 0.000 0.810 319 A HN 0.407 nan 8.150 nan 0.000 0.445 320 L N -0.119 121.129 121.223 0.043 0.000 1.989 320 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 320 L C 2.519 179.451 176.870 0.102 0.000 1.071 320 L CA 2.157 57.041 54.840 0.074 0.000 0.749 320 L CB -0.438 41.665 42.059 0.073 0.000 0.890 320 L HN 0.344 nan 8.230 nan 0.000 0.431 321 R N -1.070 119.488 120.500 0.097 0.000 2.081 321 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 321 R C 2.303 178.624 176.300 0.035 0.000 1.131 321 R CA 1.781 57.946 56.100 0.109 0.000 0.960 321 R CB -0.378 29.977 30.300 0.092 0.000 0.856 321 R HN 0.579 nan 8.270 nan 0.000 0.436 322 Q N -0.088 119.723 119.800 0.018 0.000 2.084 322 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 322 Q C 2.193 178.181 176.000 -0.019 0.000 0.978 322 Q CA 1.623 57.422 55.803 -0.007 0.000 0.844 322 Q CB -0.131 28.604 28.738 -0.004 0.000 0.898 322 Q HN 0.365 nan 8.270 nan 0.000 0.426 323 A N 1.058 123.876 122.820 -0.002 0.000 1.902 323 A HA -0.115 4.205 4.320 -0.002 0.000 0.217 323 A C 2.309 179.861 177.584 -0.053 0.000 1.181 323 A CA 1.537 53.558 52.037 -0.027 0.000 0.623 323 A CB -0.808 18.198 19.000 0.011 0.000 0.818 323 A HN 0.402 nan 8.150 nan 0.000 0.443 324 A N -0.479 122.364 122.820 0.039 0.000 1.940 324 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 324 A C 2.280 179.820 177.584 -0.073 0.000 1.176 324 A CA 1.804 53.893 52.037 0.087 0.000 0.631 324 A CB -0.464 18.594 19.000 0.098 0.000 0.814 324 A HN 0.547 nan 8.150 nan 0.000 0.446 325 R N -0.770 119.656 120.500 -0.124 0.000 2.062 325 R HA 0.012 4.352 4.340 -0.002 0.000 0.229 325 R C 2.353 178.594 176.300 -0.099 0.000 1.128 325 R CA 1.189 57.191 56.100 -0.163 0.000 0.960 325 R CB -0.324 29.892 30.300 -0.141 0.000 0.855 325 R HN 0.440 nan 8.270 nan 0.000 0.432 326 A N 0.892 123.678 122.820 -0.058 0.000 1.930 326 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 326 A C 2.104 179.693 177.584 0.008 0.000 1.175 326 A CA 1.104 53.141 52.037 0.001 0.000 0.627 326 A CB -0.252 18.723 19.000 -0.041 0.000 0.815 326 A HN 0.302 nan 8.150 nan 0.000 0.443 327 R N -2.370 117.994 120.500 -0.227 0.000 2.080 327 R HA 0.032 4.371 4.340 -0.002 0.000 0.222 327 R C 1.075 177.158 176.300 -0.362 0.000 1.107 327 R CA 1.548 57.341 56.100 -0.511 0.000 0.980 327 R CB -0.170 29.424 30.300 -1.175 0.000 0.879 327 R HN 0.720 nan 8.270 nan 0.000 0.439 328 Y N -1.805 118.562 120.300 0.112 0.000 2.471 328 Y HA 0.327 4.877 4.550 -0.001 0.000 0.249 328 Y C 1.195 176.925 175.900 -0.283 0.000 1.116 328 Y CA -0.061 58.054 58.100 0.025 0.000 1.240 328 Y CB 1.361 39.812 38.460 -0.015 0.000 1.251 328 Y HN 0.180 nan 8.280 nan 0.000 0.527 329 G N 1.372 109.865 108.800 -0.510 0.000 2.160 329 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.251 329 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.251 329 G C -0.382 174.240 174.900 -0.463 0.000 1.008 329 G CA 0.338 44.885 45.100 -0.922 0.000 0.724 329 G HN 0.149 nan 8.290 nan 0.000 0.514 330 V N 0.422 120.133 119.914 -0.337 0.000 2.417 330 V HA 0.596 4.715 4.120 -0.002 0.000 0.291 330 V C 0.465 176.212 176.094 -0.578 0.000 1.024 330 V CA -0.841 61.215 62.300 -0.407 0.000 0.861 330 V CB 1.964 33.552 31.823 -0.392 0.000 0.985 330 V HN 0.262 nan 8.190 nan 0.000 0.436 331 V N 5.715 125.330 119.914 -0.498 0.000 2.398 331 V HA 0.540 4.659 4.120 -0.002 0.000 0.286 331 V C -0.463 175.409 176.094 -0.371 0.000 1.026 331 V CA -0.399 61.667 62.300 -0.390 0.000 0.868 331 V CB 1.064 32.764 31.823 -0.206 0.000 0.982 331 V HN 0.604 nan 8.190 nan 0.000 0.443 332 F N 1.115 121.040 119.950 -0.041 0.000 2.557 332 F HA 0.612 5.138 4.527 -0.001 0.000 0.336 332 F C 0.808 176.579 175.800 -0.049 0.000 1.058 332 F CA -1.064 56.909 58.000 -0.046 0.000 0.988 332 F CB 1.621 40.603 39.000 -0.030 0.000 1.275 332 F HN 0.333 nan 8.300 nan 0.000 0.488 333 S N 0.198 115.997 115.700 0.165 0.000 2.554 333 S HA 0.442 4.911 4.470 -0.002 0.000 0.278 333 S C -0.068 174.552 174.600 0.034 0.000 1.242 333 S CA -0.861 57.373 58.200 0.057 0.000 1.051 333 S CB 1.122 64.330 63.200 0.014 0.000 0.986 333 S HN 0.685 nan 8.310 nan 0.000 0.502 334 S N 2.378 118.083 115.700 0.008 0.000 2.626 334 S HA 0.533 5.002 4.470 -0.002 0.000 0.257 334 S C 0.874 175.439 174.600 -0.058 0.000 1.288 334 S CA -0.459 57.726 58.200 -0.025 0.000 0.980 334 S CB -0.137 63.048 63.200 -0.025 0.000 0.975 334 S HN 0.807 nan 8.310 nan 0.000 0.577 335 G N -0.554 108.190 108.800 -0.095 0.000 2.570 335 G HA2 0.472 4.431 3.960 -0.002 0.000 0.276 335 G HA3 0.472 4.431 3.960 -0.002 0.000 0.276 335 G C -0.404 174.453 174.900 -0.072 0.000 1.346 335 G CA -0.794 44.237 45.100 -0.116 0.000 1.034 335 G HN 0.888 nan 8.290 nan 0.000 0.512 336 R N -1.760 118.700 120.500 -0.067 0.000 2.698 336 R HA 0.513 4.852 4.340 -0.002 0.000 0.275 336 R C 0.745 177.014 176.300 -0.053 0.000 1.001 336 R CA 0.333 56.398 56.100 -0.058 0.000 0.896 336 R CB 1.288 31.554 30.300 -0.057 0.000 1.218 336 R HN 1.361 nan 8.270 nan 0.000 0.462 337 G N 2.662 111.427 108.800 -0.058 0.000 2.660 337 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.321 337 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.321 337 G C 0.409 175.303 174.900 -0.010 0.000 1.246 337 G CA 0.575 45.654 45.100 -0.036 0.000 1.000 337 G HN 0.681 nan 8.290 nan 0.000 0.550 338 E N 1.422 121.651 120.200 0.049 0.000 2.478 338 E HA -0.016 4.333 4.350 -0.002 0.000 0.198 338 E C 2.529 179.133 176.600 0.007 0.000 1.046 338 E CA 1.628 58.026 56.400 -0.002 0.000 0.870 338 E CB -0.372 29.242 29.700 -0.144 0.000 0.818 338 E HN 0.804 nan 8.360 nan 0.000 0.527 339 T N -1.896 112.669 114.554 0.017 0.000 3.086 339 T HA 0.119 4.468 4.350 -0.002 0.000 0.250 339 T C 0.800 175.397 174.700 -0.172 0.000 1.074 339 T CA -0.464 61.560 62.100 -0.126 0.000 0.988 339 T CB -0.091 68.665 68.868 -0.188 0.000 0.988 339 T HN -0.057 nan 8.240 nan 0.000 0.530 340 L N 2.436 123.599 121.223 -0.101 0.000 2.513 340 L HA 0.524 4.864 4.340 -0.002 0.000 0.272 340 L C 1.366 178.181 176.870 -0.092 0.000 1.187 340 L CA 1.630 56.415 54.840 -0.092 0.000 0.895 340 L CB -0.162 41.859 42.059 -0.062 0.000 1.147 340 L HN 0.532 nan 8.230 nan 0.000 0.483 341 G N 3.294 112.038 108.800 -0.093 0.000 2.225 341 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.254 341 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.254 341 G C 1.146 175.988 174.900 -0.097 0.000 0.988 341 G CA 0.568 45.623 45.100 -0.075 0.000 0.625 341 G HN 0.645 nan 8.290 nan 0.000 0.527 342 K N -0.467 119.829 120.400 -0.175 0.000 2.323 342 K HA 0.440 4.759 4.320 -0.002 0.000 0.197 342 K C 0.671 177.077 176.600 -0.325 0.000 1.043 342 K CA 1.257 57.401 56.287 -0.237 0.000 0.997 342 K CB 0.250 32.516 32.500 -0.390 0.000 0.807 342 K HN 0.724 nan 8.250 nan 0.000 0.497 343 L N -3.679 117.340 121.223 -0.340 0.000 2.671 343 L HA 0.473 4.812 4.340 -0.002 0.000 0.259 343 L C -1.076 175.673 176.870 -0.201 0.000 1.021 343 L CA -0.860 53.792 54.840 -0.313 0.000 0.871 343 L CB 1.772 43.466 42.059 -0.607 0.000 1.472 343 L HN -0.322 nan 8.230 nan 0.000 0.410 344 T N 0.085 114.549 114.554 -0.151 0.000 2.856 344 T HA 0.726 5.075 4.350 -0.002 0.000 0.283 344 T C -0.563 174.046 174.700 -0.152 0.000 1.008 344 T CA -0.637 61.388 62.100 -0.125 0.000 0.997 344 T CB 1.553 70.349 68.868 -0.121 0.000 0.992 344 T HN 0.605 nan 8.240 nan 0.000 0.454 345 R N 1.721 122.149 120.500 -0.119 0.000 2.494 345 R HA 0.628 4.967 4.340 -0.002 0.000 0.305 345 R C -1.119 175.100 176.300 -0.135 0.000 0.959 345 R CA -0.844 55.186 56.100 -0.116 0.000 0.864 345 R CB 1.386 31.644 30.300 -0.071 0.000 1.159 345 R HN 0.420 nan 8.270 nan 0.000 0.446 346 I N 1.587 122.036 120.570 -0.202 0.000 2.382 346 I HA 0.284 4.453 4.170 -0.002 0.000 0.286 346 I C 0.719 176.604 176.117 -0.387 0.000 1.002 346 I CA -0.192 60.980 61.300 -0.213 0.000 1.135 346 I CB 1.929 39.781 38.000 -0.246 0.000 1.288 346 I HN 0.647 nan 8.210 nan 0.000 0.448 347 G N 4.712 113.353 108.800 -0.266 0.000 2.467 347 G HA2 0.384 4.343 3.960 -0.002 0.000 0.257 347 G HA3 0.384 4.343 3.960 -0.002 0.000 0.257 347 G C -0.445 174.176 174.900 -0.464 0.000 1.227 347 G CA -0.296 44.620 45.100 -0.307 0.000 0.835 347 G HN 0.637 nan 8.290 nan 0.000 0.556 348 H N 1.740 120.838 119.070 0.047 0.000 2.716 348 H HA 0.361 4.916 4.556 -0.001 0.000 0.260 348 H C -0.526 174.826 175.328 0.039 0.000 1.280 348 H CA -0.287 55.771 56.048 0.017 0.000 1.506 348 H CB 0.687 30.466 29.762 0.028 0.000 1.514 348 H HN 0.309 nan 8.280 nan 0.000 0.502 349 M N 0.966 120.592 119.600 0.044 0.000 2.224 349 M HA 0.361 4.841 4.480 -0.002 0.000 0.281 349 M C 0.827 177.130 176.300 0.005 0.000 1.025 349 M CA -0.187 55.184 55.300 0.118 0.000 0.954 349 M CB 2.725 35.367 32.600 0.070 0.000 1.639 349 M HN 0.783 nan 8.290 nan 0.000 0.461 350 G N 4.109 113.013 108.800 0.173 0.000 2.665 350 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.326 350 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.326 350 G C -1.487 173.291 174.900 -0.202 0.000 1.231 350 G CA 0.464 45.584 45.100 0.032 0.000 0.992 350 G HN 0.518 nan 8.290 nan 0.000 0.549 351 P HA -0.059 nan 4.420 nan 0.000 0.220 351 P C 1.764 178.982 177.300 -0.136 0.000 1.148 351 P CA 3.073 65.948 63.100 -0.374 0.000 0.803 351 P CB -0.470 30.910 31.700 -0.534 0.000 0.782 352 T N -3.844 110.589 114.554 -0.201 0.000 3.129 352 T HA 0.313 4.662 4.350 -0.002 0.000 0.251 352 T C 1.258 175.992 174.700 0.057 0.000 1.117 352 T CA 0.094 62.086 62.100 -0.181 0.000 1.034 352 T CB -0.618 68.104 68.868 -0.243 0.000 0.968 352 T HN 0.020 nan 8.240 nan 0.000 0.526 353 A N 2.074 124.862 122.820 -0.052 0.000 3.118 353 A HA 0.448 4.768 4.320 -0.002 0.000 0.256 353 A C 0.115 177.689 177.584 -0.016 0.000 1.667 353 A CA -0.525 51.424 52.037 -0.146 0.000 1.338 353 A CB -0.230 18.292 19.000 -0.797 0.000 1.127 353 A HN 0.420 nan 8.150 nan 0.000 0.634 354 Q N 0.004 119.886 119.800 0.138 0.000 2.323 354 Q HA 0.280 4.619 4.340 -0.002 0.000 0.271 354 Q C -2.373 173.637 176.000 0.017 0.000 1.048 354 Q CA -1.993 53.852 55.803 0.069 0.000 0.792 354 Q CB 2.007 30.778 28.738 0.056 0.000 1.280 354 Q HN 0.141 nan 8.270 nan 0.000 0.441 355 P HA -0.155 nan 4.420 nan 0.000 0.216 355 P C 1.343 178.600 177.300 -0.071 0.000 1.150 355 P CA 0.827 63.897 63.100 -0.051 0.000 0.843 355 P CB 0.262 31.930 31.700 -0.054 0.000 0.787 356 I N -1.776 118.698 120.570 -0.160 0.000 2.423 356 I HA -0.248 3.921 4.170 -0.002 0.000 0.254 356 I C 1.841 177.849 176.117 -0.181 0.000 1.151 356 I CA 1.466 62.640 61.300 -0.210 0.000 1.421 356 I CB -0.751 37.065 38.000 -0.306 0.000 1.079 356 I HN -0.020 nan 8.210 nan 0.000 0.431 357 Y N -0.137 120.174 120.300 0.018 0.000 2.352 357 Y HA -0.132 4.417 4.550 -0.002 0.000 0.292 357 Y C 2.484 178.428 175.900 0.073 0.000 1.136 357 Y CA 0.653 58.779 58.100 0.044 0.000 1.227 357 Y CB -0.563 37.927 38.460 0.050 0.000 0.991 357 Y HN 0.226 nan 8.280 nan 0.000 0.545 358 A N 0.502 123.428 122.820 0.177 0.000 1.933 358 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 358 A C 2.072 179.709 177.584 0.089 0.000 1.175 358 A CA 1.515 53.626 52.037 0.124 0.000 0.628 358 A CB -0.677 18.331 19.000 0.013 0.000 0.814 358 A HN 0.360 nan 8.150 nan 0.000 0.444 359 I N 0.039 120.638 120.570 0.048 0.000 2.179 359 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 359 I C 2.958 179.102 176.117 0.046 0.000 1.088 359 I CA 1.521 62.836 61.300 0.025 0.000 1.357 359 I CB -1.718 36.276 38.000 -0.009 0.000 1.051 359 I HN 0.364 nan 8.210 nan 0.000 0.409 360 A N 0.971 123.838 122.820 0.079 0.000 1.877 360 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 360 A C 2.591 180.254 177.584 0.132 0.000 1.186 360 A CA 2.176 54.269 52.037 0.093 0.000 0.620 360 A CB -0.867 18.222 19.000 0.147 0.000 0.822 360 A HN 0.424 nan 8.150 nan 0.000 0.443 361 A N -0.330 122.617 122.820 0.212 0.000 1.902 361 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 361 A C 2.185 179.901 177.584 0.220 0.000 1.181 361 A CA 1.559 53.799 52.037 0.339 0.000 0.623 361 A CB -0.646 18.550 19.000 0.327 0.000 0.818 361 A HN 0.474 nan 8.150 nan 0.000 0.443 362 L N -0.727 120.558 121.223 0.103 0.000 2.046 362 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 362 L C 2.805 179.687 176.870 0.020 0.000 1.077 362 L CA 1.814 56.679 54.840 0.041 0.000 0.747 362 L CB -0.778 41.292 42.059 0.020 0.000 0.896 362 L HN 0.367 nan 8.230 nan 0.000 0.432 363 T N -0.398 114.153 114.554 -0.005 0.000 2.777 363 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 363 T C 1.991 176.568 174.700 -0.206 0.000 1.040 363 T CA 1.235 63.276 62.100 -0.098 0.000 1.141 363 T CB -0.220 68.577 68.868 -0.119 0.000 0.868 363 T HN 0.432 nan 8.240 nan 0.000 0.444 364 A N 1.217 123.961 122.820 -0.126 0.000 1.898 364 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 364 A C 2.238 179.946 177.584 0.207 0.000 1.181 364 A CA 1.118 53.085 52.037 -0.116 0.000 0.620 364 A CB -0.767 18.289 19.000 0.093 0.000 0.819 364 A HN 0.394 nan 8.150 nan 0.000 0.442 365 L N 0.152 121.557 121.223 0.304 0.000 2.017 365 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 365 L C 2.407 179.344 176.870 0.112 0.000 1.073 365 L CA 2.468 57.436 54.840 0.213 0.000 0.745 365 L CB -1.090 40.948 42.059 -0.035 0.000 0.894 365 L HN 0.290 nan 8.230 nan 0.000 0.432 366 G N -1.149 107.680 108.800 0.048 0.000 2.418 366 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 366 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 366 G C 1.514 176.447 174.900 0.054 0.000 1.158 366 G CA 0.610 45.729 45.100 0.031 0.000 0.771 366 G HN 0.617 nan 8.290 nan 0.000 0.545 367 G N 1.101 109.915 108.800 0.023 0.000 2.440 367 G HA2 0.020 3.979 3.960 -0.002 0.000 0.218 367 G HA3 0.020 3.979 3.960 -0.002 0.000 0.218 367 G C 2.053 177.133 174.900 0.299 0.000 1.154 367 G CA 1.602 46.775 45.100 0.121 0.000 0.767 367 G HN 0.663 nan 8.290 nan 0.000 0.552 368 A N 0.318 123.349 122.820 0.352 0.000 1.930 368 A HA 0.085 4.404 4.320 -0.002 0.000 0.217 368 A C 2.446 180.122 177.584 0.154 0.000 1.175 368 A CA 1.766 53.963 52.037 0.267 0.000 0.627 368 A CB -0.304 18.861 19.000 0.276 0.000 0.815 368 A HN 0.303 nan 8.150 nan 0.000 0.443 369 M N -0.027 119.649 119.600 0.126 0.000 2.117 369 M HA -0.137 4.342 4.480 -0.002 0.000 0.262 369 M C 1.736 178.079 176.300 0.072 0.000 1.065 369 M CA 1.439 56.788 55.300 0.082 0.000 1.114 369 M CB -1.590 31.046 32.600 0.061 0.000 1.361 369 M HN 0.554 nan 8.290 nan 0.000 0.408 370 N N 0.130 118.878 118.700 0.079 0.000 2.244 370 N HA -0.054 4.685 4.740 -0.002 0.000 0.183 370 N C 1.678 177.230 175.510 0.069 0.000 1.016 370 N CA 0.890 53.980 53.050 0.067 0.000 0.866 370 N CB 0.006 38.531 38.487 0.064 0.000 0.980 370 N HN 0.301 nan 8.380 nan 0.000 0.430 371 A N 1.103 123.977 122.820 0.090 0.000 2.019 371 A HA 0.039 4.358 4.320 -0.002 0.000 0.219 371 A C 2.057 179.672 177.584 0.051 0.000 1.164 371 A CA 1.412 53.492 52.037 0.071 0.000 0.644 371 A CB -0.333 18.714 19.000 0.078 0.000 0.805 371 A HN 0.323 nan 8.150 nan 0.000 0.449 372 A N -1.814 121.038 122.820 0.053 0.000 2.278 372 A HA 0.436 4.755 4.320 -0.002 0.000 0.212 372 A C 1.628 179.232 177.584 0.034 0.000 1.213 372 A CA 1.068 53.129 52.037 0.040 0.000 0.840 372 A CB -0.929 18.096 19.000 0.042 0.000 0.866 372 A HN 1.812 nan 8.150 nan 0.000 0.489 373 G N -0.859 107.962 108.800 0.036 0.000 2.175 373 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.244 373 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.244 373 G C 0.330 175.247 174.900 0.029 0.000 0.982 373 G CA 0.015 45.133 45.100 0.030 0.000 0.641 373 G HN 0.458 nan 8.290 nan 0.000 0.527 374 R N 0.160 120.680 120.500 0.033 0.000 2.726 374 R HA 0.569 4.908 4.340 -0.002 0.000 0.272 374 R C 0.490 176.808 176.300 0.029 0.000 1.097 374 R CA -0.174 55.944 56.100 0.031 0.000 1.198 374 R CB 0.110 30.430 30.300 0.033 0.000 1.114 374 R HN 0.345 nan 8.270 nan 0.000 0.550 375 K N 1.322 121.737 120.400 0.025 0.000 3.206 375 K HA 0.328 4.647 4.320 -0.002 0.000 0.180 375 K C -0.354 176.258 176.600 0.020 0.000 1.088 375 K CA -0.161 56.139 56.287 0.023 0.000 0.872 375 K CB 0.472 32.984 32.500 0.019 0.000 0.976 375 K HN 0.236 nan 8.250 nan 0.000 0.564 376 L N 1.051 122.288 121.223 0.022 0.000 2.452 376 L HA 0.248 4.587 4.340 -0.002 0.000 0.267 376 L C 0.735 177.613 176.870 0.014 0.000 1.188 376 L CA -0.441 54.410 54.840 0.018 0.000 0.821 376 L CB 0.766 42.837 42.059 0.020 0.000 1.102 376 L HN 0.341 nan 8.230 nan 0.000 0.470 377 A N 3.621 126.447 122.820 0.011 0.000 3.015 377 A HA 0.331 4.650 4.320 -0.002 0.000 0.293 377 A C 1.118 178.705 177.584 0.004 0.000 1.572 377 A CA -0.339 51.702 52.037 0.007 0.000 1.274 377 A CB -0.544 18.460 19.000 0.006 0.000 1.156 377 A HN 0.802 nan 8.150 nan 0.000 0.562 378 I N 1.243 121.815 120.570 0.003 0.000 2.179 378 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 378 I C 2.732 178.845 176.117 -0.006 0.000 1.088 378 I CA 1.645 62.943 61.300 -0.003 0.000 1.357 378 I CB -0.339 37.655 38.000 -0.009 0.000 1.051 378 I HN 0.595 nan 8.210 nan 0.000 0.409 379 G N 0.813 109.610 108.800 -0.004 0.000 2.476 379 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.218 379 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.218 379 G C 1.705 176.602 174.900 -0.004 0.000 1.164 379 G CA 1.137 46.234 45.100 -0.005 0.000 0.768 379 G HN 0.318 nan 8.290 nan 0.000 0.560 380 K N 0.189 120.587 120.400 -0.002 0.000 2.032 380 K HA -0.049 4.270 4.320 -0.002 0.000 0.209 380 K C 2.690 179.288 176.600 -0.003 0.000 1.048 380 K CA 1.438 57.724 56.287 -0.002 0.000 0.927 380 K CB -0.644 31.856 32.500 0.000 0.000 0.712 380 K HN 0.243 nan 8.250 nan 0.000 0.441 381 G N 1.629 110.427 108.800 -0.003 0.000 2.446 381 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 381 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 381 G C 1.407 176.303 174.900 -0.006 0.000 1.168 381 G CA 0.896 45.994 45.100 -0.003 0.000 0.771 381 G HN 0.193 nan 8.290 nan 0.000 0.551 382 I N 1.178 121.744 120.570 -0.007 0.000 2.226 382 I HA -0.112 4.057 4.170 -0.002 0.000 0.245 382 I C 2.595 178.706 176.117 -0.010 0.000 1.100 382 I CA 1.105 62.399 61.300 -0.010 0.000 1.374 382 I CB -1.298 36.695 38.000 -0.012 0.000 1.057 382 I HN 0.348 nan 8.210 nan 0.000 0.413 383 E N 0.820 121.015 120.200 -0.009 0.000 2.110 383 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 383 E C 2.333 178.927 176.600 -0.009 0.000 0.988 383 E CA 1.364 57.759 56.400 -0.009 0.000 0.804 383 E CB -0.095 29.601 29.700 -0.007 0.000 0.745 383 E HN 0.495 nan 8.360 nan 0.000 0.458 384 A N 1.423 124.239 122.820 -0.008 0.000 1.898 384 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 384 A C 2.385 179.962 177.584 -0.012 0.000 1.181 384 A CA 1.597 53.629 52.037 -0.009 0.000 0.620 384 A CB -0.593 18.403 19.000 -0.007 0.000 0.819 384 A HN 0.294 nan 8.150 nan 0.000 0.442 385 A N -0.510 122.302 122.820 -0.013 0.000 1.902 385 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 385 A C 2.125 179.697 177.584 -0.020 0.000 1.181 385 A CA 1.769 53.795 52.037 -0.018 0.000 0.623 385 A CB -0.631 18.360 19.000 -0.016 0.000 0.818 385 A HN 0.652 nan 8.150 nan 0.000 0.443 386 L N -0.231 120.982 121.223 -0.018 0.000 2.083 386 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 386 L C 2.673 179.533 176.870 -0.018 0.000 1.083 386 L CA 2.050 56.879 54.840 -0.020 0.000 0.752 386 L CB -0.834 41.215 42.059 -0.018 0.000 0.899 386 L HN 0.356 nan 8.230 nan 0.000 0.433 387 A N -1.185 121.626 122.820 -0.015 0.000 1.908 387 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 387 A C 2.292 179.868 177.584 -0.014 0.000 1.181 387 A CA 2.075 54.104 52.037 -0.013 0.000 0.627 387 A CB -1.115 17.879 19.000 -0.010 0.000 0.818 387 A HN 0.301 nan 8.150 nan 0.000 0.445 388 V N 0.200 120.105 119.914 -0.016 0.000 2.295 388 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 388 V C 2.434 178.517 176.094 -0.019 0.000 1.049 388 V CA 2.110 64.400 62.300 -0.017 0.000 1.024 388 V CB -0.675 31.135 31.823 -0.022 0.000 0.648 388 V HN 0.590 nan 8.190 nan 0.000 0.447 389 I N 0.144 120.701 120.570 -0.022 0.000 2.163 389 I HA -0.251 3.918 4.170 -0.002 0.000 0.243 389 I C 2.206 178.312 176.117 -0.019 0.000 1.085 389 I CA 1.750 63.036 61.300 -0.024 0.000 1.347 389 I CB -0.532 37.450 38.000 -0.029 0.000 1.044 389 I HN 0.307 nan 8.210 nan 0.000 0.408 390 D N 0.871 121.260 120.400 -0.017 0.000 2.219 390 D HA -0.075 4.564 4.640 -0.002 0.000 0.205 390 D C 2.123 178.416 176.300 -0.012 0.000 0.970 390 D CA 1.268 55.260 54.000 -0.015 0.000 0.851 390 D CB -0.036 40.756 40.800 -0.014 0.000 0.943 390 D HN 0.356 nan 8.370 nan 0.000 0.488 391 A N 0.387 123.201 122.820 -0.011 0.000 2.123 391 A HA -0.053 4.266 4.320 -0.002 0.000 0.214 391 A C 0.850 178.430 177.584 -0.007 0.000 1.152 391 A CA 0.016 52.048 52.037 -0.008 0.000 0.728 391 A CB -0.193 18.802 19.000 -0.008 0.000 0.814 391 A HN 0.054 nan 8.150 nan 0.000 0.464 392 D N 0.378 120.773 120.400 -0.008 0.000 2.487 392 D HA 0.402 5.041 4.640 -0.002 0.000 0.243 392 D C 0.406 176.703 176.300 -0.004 0.000 1.154 392 D CA 0.736 54.733 54.000 -0.005 0.000 0.876 392 D CB 0.662 41.459 40.800 -0.006 0.000 1.161 392 D HN 0.407 nan 8.370 nan 0.000 0.478 393 A N 0.000 122.819 122.820 -0.001 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 393 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 393 A CB 0.000 19.000 19.000 0.000 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486