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 3hyv_1_F DATA FIRST_RESID 2 DATA SEQUENCE AKHVVVIGGG VGGIATAYNL RNLMPDLKIT LISDRPYFGF TPAFPHLAMG DATA SEQUENCE WRKFEDISVP LAPLLPKFNI EFINEKAESI DPDANTVTTQ SGKKIEYDYL DATA SEQUENCE VIATGPKLVF GAEGQEENST SICTAEHALE TQKKLQELYA NPGPVVIGAI DATA SEQUENCE PGVSXFGPAY EFALMLHYEL KKRGIRYKVP MTFITSEPYL GHFGVGGIGA DATA SEQUENCE SKRLVEDLFA ERNIDWIANV AVKAIEPDKV IYEDLNGNTH EVPAKFTMFM DATA SEQUENCE PSFQGPEVVA SAGDKVANPA NKMVIVNRcF QNPTYKNIFG VGVVTAIPPI DATA SEQUENCE EKTPIPTGVP KTGMMIEQMA MAVAHNIVND IRNNPDKYAP RLSAICIADF DATA SEQUENCE GEDAGFFFAD PVIPPRERVI TKMGKWAHYF KTAFEKYFLW KVRNGNIAPS DATA SEQUENCE FEEKVLEIFL KVHPIELcKD cEGAPGSRc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.641 177.584 0.096 0.000 1.274 2 A CA 0.000 52.075 52.037 0.063 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 K N 1.298 121.777 120.400 0.132 0.000 2.168 3 K HA 0.324 4.644 4.320 -0.000 0.000 0.258 3 K C -0.397 176.357 176.600 0.256 0.000 1.010 3 K CA -0.148 56.260 56.287 0.201 0.000 0.929 3 K CB 0.613 33.272 32.500 0.265 0.000 0.998 3 K HN 0.846 nan 8.250 nan 0.000 0.479 4 H N 0.520 119.687 119.070 0.162 0.000 2.587 4 H HA 0.328 4.884 4.556 -0.000 0.000 0.325 4 H C -1.197 174.262 175.328 0.219 0.000 1.012 4 H CA -0.796 55.345 56.048 0.154 0.000 1.213 4 H CB 1.048 30.884 29.762 0.123 0.000 1.431 4 H HN 0.082 nan 8.280 nan 0.000 0.492 5 V N 6.563 126.587 119.914 0.184 0.000 2.398 5 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 5 V C -0.051 175.989 176.094 -0.090 0.000 1.026 5 V CA -0.732 61.609 62.300 0.069 0.000 0.868 5 V CB 1.401 33.277 31.823 0.088 0.000 0.982 5 V HN 0.477 nan 8.190 nan 0.000 0.443 6 V N 5.830 125.644 119.914 -0.167 0.000 2.394 6 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 6 V C -0.077 175.969 176.094 -0.081 0.000 1.031 6 V CA -0.505 61.709 62.300 -0.142 0.000 0.881 6 V CB 1.824 33.548 31.823 -0.165 0.000 0.982 6 V HN 0.616 nan 8.190 nan 0.000 0.451 7 V N 6.637 126.541 119.914 -0.017 0.000 2.357 7 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 7 V C -0.056 176.044 176.094 0.010 0.000 1.018 7 V CA -0.390 61.909 62.300 -0.002 0.000 0.841 7 V CB 1.560 33.397 31.823 0.023 0.000 0.991 7 V HN 0.671 nan 8.190 nan 0.000 0.437 8 I N 4.762 125.327 120.570 -0.007 0.000 2.297 8 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 8 I C 0.747 176.876 176.117 0.020 0.000 1.033 8 I CA 0.044 61.346 61.300 0.004 0.000 1.253 8 I CB 1.074 39.063 38.000 -0.018 0.000 1.396 8 I HN 0.855 nan 8.210 nan 0.000 0.476 9 G N 3.660 112.486 108.800 0.044 0.000 3.326 9 G HA2 0.087 4.047 3.960 -0.000 0.000 0.681 9 G HA3 0.087 4.047 3.960 -0.000 0.000 0.681 9 G C -0.236 174.712 174.900 0.080 0.000 1.255 9 G CA -0.604 44.526 45.100 0.051 0.000 0.976 9 G HN 0.953 nan 8.290 nan 0.000 0.563 10 G N 0.667 109.532 108.800 0.108 0.000 4.464 10 G HA2 0.721 4.681 3.960 -0.000 0.000 0.297 10 G HA3 0.721 4.681 3.960 -0.000 0.000 0.297 10 G C 0.668 175.685 174.900 0.195 0.000 1.342 10 G CA 0.750 45.931 45.100 0.135 0.000 1.335 10 G HN 1.318 nan 8.290 nan 0.000 0.609 11 G N -0.518 108.394 108.800 0.186 0.000 3.212 11 G HA2 0.392 4.352 3.960 -0.000 0.000 0.188 11 G HA3 0.392 4.352 3.960 -0.000 0.000 0.188 11 G C 0.964 176.077 174.900 0.355 0.000 1.254 11 G CA 0.048 45.318 45.100 0.283 0.000 0.957 11 G HN 0.063 nan 8.290 nan 0.000 0.596 12 V N 1.079 121.188 119.914 0.325 0.000 2.255 12 V HA -0.065 4.055 4.120 -0.000 0.000 0.247 12 V C 3.097 179.265 176.094 0.123 0.000 1.051 12 V CA 2.755 65.222 62.300 0.279 0.000 1.018 12 V CB -1.127 30.780 31.823 0.139 0.000 0.641 12 V HN 0.782 nan 8.190 nan 0.000 0.445 13 G N -0.278 108.562 108.800 0.067 0.000 2.421 13 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 13 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 13 G C 1.614 176.514 174.900 -0.001 0.000 1.171 13 G CA 0.981 46.095 45.100 0.025 0.000 0.775 13 G HN 0.596 nan 8.290 nan 0.000 0.543 14 G N 1.134 109.939 108.800 0.008 0.000 2.414 14 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 14 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 14 G C 1.692 176.543 174.900 -0.081 0.000 1.188 14 G CA 0.904 45.997 45.100 -0.012 0.000 0.783 14 G HN 0.289 nan 8.290 nan 0.000 0.537 15 I N 1.974 122.451 120.570 -0.156 0.000 2.208 15 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 15 I C 3.249 179.047 176.117 -0.532 0.000 1.097 15 I CA 1.419 62.448 61.300 -0.451 0.000 1.363 15 I CB -1.303 36.310 38.000 -0.644 0.000 1.051 15 I HN 0.269 nan 8.210 nan 0.000 0.413 16 A N 0.421 123.064 122.820 -0.296 0.000 1.930 16 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 16 A C 2.433 179.951 177.584 -0.111 0.000 1.175 16 A CA 2.201 54.126 52.037 -0.188 0.000 0.627 16 A CB -0.967 18.001 19.000 -0.054 0.000 0.815 16 A HN 0.415 nan 8.150 nan 0.000 0.443 17 T N 0.405 114.905 114.554 -0.090 0.000 2.674 17 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 17 T C 2.283 176.946 174.700 -0.062 0.000 1.039 17 T CA 1.653 63.708 62.100 -0.075 0.000 1.150 17 T CB -0.543 68.288 68.868 -0.062 0.000 0.864 17 T HN 0.587 nan 8.240 nan 0.000 0.427 18 A N 0.772 123.567 122.820 -0.042 0.000 1.908 18 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 18 A C 2.128 179.781 177.584 0.116 0.000 1.181 18 A CA 1.543 53.598 52.037 0.030 0.000 0.627 18 A CB -1.006 18.029 19.000 0.057 0.000 0.818 18 A HN 0.507 nan 8.150 nan 0.000 0.445 19 Y N 0.495 120.707 120.300 -0.147 0.000 2.263 19 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 19 Y C 2.429 178.217 175.900 -0.187 0.000 1.130 19 Y CA 0.754 58.728 58.100 -0.210 0.000 1.179 19 Y CB -0.746 37.532 38.460 -0.304 0.000 0.998 19 Y HN 0.333 nan 8.280 nan 0.000 0.532 20 N N 0.186 118.884 118.700 -0.004 0.000 2.120 20 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 20 N C 2.057 177.492 175.510 -0.126 0.000 1.024 20 N CA 0.971 53.970 53.050 -0.086 0.000 0.852 20 N CB -0.631 37.793 38.487 -0.105 0.000 1.003 20 N HN 0.313 nan 8.380 nan 0.000 0.424 21 L N 0.620 121.781 121.223 -0.104 0.000 2.046 21 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 21 L C 2.561 179.383 176.870 -0.081 0.000 1.077 21 L CA 1.070 55.843 54.840 -0.110 0.000 0.747 21 L CB -0.239 41.769 42.059 -0.085 0.000 0.896 21 L HN 0.101 nan 8.230 nan 0.000 0.432 22 R N 0.751 121.220 120.500 -0.052 0.000 2.092 22 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 22 R C 1.728 177.983 176.300 -0.076 0.000 1.119 22 R CA 1.914 57.984 56.100 -0.050 0.000 0.970 22 R CB -0.554 29.718 30.300 -0.048 0.000 0.864 22 R HN 0.404 nan 8.270 nan 0.000 0.440 23 N N -0.701 117.938 118.700 -0.102 0.000 2.354 23 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 23 N C 0.815 176.270 175.510 -0.091 0.000 1.021 23 N CA 0.575 53.564 53.050 -0.101 0.000 0.887 23 N CB 0.044 38.463 38.487 -0.114 0.000 0.974 23 N HN 0.073 nan 8.380 nan 0.000 0.437 24 L N -0.169 120.984 121.223 -0.117 0.000 2.270 24 L HA 0.232 4.572 4.340 -0.000 0.000 0.210 24 L C 0.345 177.166 176.870 -0.083 0.000 1.104 24 L CA 1.186 55.950 54.840 -0.127 0.000 0.804 24 L CB -0.018 41.908 42.059 -0.221 0.000 0.937 24 L HN 0.194 nan 8.230 nan 0.000 0.450 25 M N -1.005 118.554 119.600 -0.069 0.000 2.106 25 M HA 0.227 4.707 4.480 -0.000 0.000 0.241 25 M C -1.961 174.324 176.300 -0.026 0.000 0.946 25 M CA -1.305 53.971 55.300 -0.041 0.000 1.024 25 M CB 1.765 34.340 32.600 -0.042 0.000 2.191 25 M HN -0.189 nan 8.290 nan 0.000 0.429 26 P HA -0.150 nan 4.420 nan 0.000 0.218 26 P C 0.506 177.806 177.300 0.000 0.000 1.148 26 P CA 1.367 64.460 63.100 -0.012 0.000 0.822 26 P CB 0.041 31.734 31.700 -0.011 0.000 0.784 27 D N -1.823 118.580 120.400 0.005 0.000 2.349 27 D HA 0.012 4.652 4.640 -0.000 0.000 0.214 27 D C 0.545 176.860 176.300 0.025 0.000 1.063 27 D CA -0.241 53.767 54.000 0.013 0.000 0.847 27 D CB -0.594 40.214 40.800 0.013 0.000 0.933 27 D HN 0.055 nan 8.370 nan 0.000 0.513 28 L N 1.418 122.657 121.223 0.027 0.000 2.456 28 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 28 L C 0.269 177.178 176.870 0.066 0.000 1.189 28 L CA 0.033 54.903 54.840 0.049 0.000 0.846 28 L CB 0.582 42.661 42.059 0.033 0.000 1.111 28 L HN -0.125 nan 8.230 nan 0.000 0.475 29 K N 5.187 125.647 120.400 0.100 0.000 2.227 29 K HA 0.536 4.856 4.320 -0.000 0.000 0.280 29 K C -1.285 175.456 176.600 0.235 0.000 1.041 29 K CA -0.343 56.011 56.287 0.113 0.000 0.905 29 K CB 0.459 32.974 32.500 0.024 0.000 1.068 29 K HN 0.633 nan 8.250 nan 0.000 0.470 30 I N 3.176 123.865 120.570 0.198 0.000 2.466 30 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 30 I C -0.748 175.510 176.117 0.234 0.000 1.026 30 I CA -0.703 60.727 61.300 0.216 0.000 1.078 30 I CB 2.424 40.504 38.000 0.133 0.000 1.249 30 I HN 0.524 nan 8.210 nan 0.000 0.429 31 T N 6.701 121.421 114.554 0.277 0.000 2.824 31 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 31 T C -0.676 174.123 174.700 0.165 0.000 0.993 31 T CA -0.444 61.804 62.100 0.247 0.000 0.967 31 T CB 1.736 70.817 68.868 0.356 0.000 0.960 31 T HN 0.346 nan 8.240 nan 0.000 0.441 32 L N 4.364 125.700 121.223 0.188 0.000 2.322 32 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 32 L C -1.276 175.697 176.870 0.173 0.000 1.014 32 L CA -0.895 54.057 54.840 0.188 0.000 0.815 32 L CB 0.766 42.967 42.059 0.237 0.000 1.247 32 L HN 0.637 nan 8.230 nan 0.000 0.421 33 I N 3.925 124.554 120.570 0.098 0.000 2.406 33 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 33 I C -0.410 175.736 176.117 0.049 0.000 0.999 33 I CA -0.281 61.024 61.300 0.008 0.000 1.124 33 I CB 1.861 39.853 38.000 -0.014 0.000 1.289 33 I HN 0.489 nan 8.210 nan 0.000 0.441 34 S N 3.045 118.759 115.700 0.024 0.000 2.540 34 S HA 0.230 4.700 4.470 -0.000 0.000 0.275 34 S C 0.204 174.816 174.600 0.020 0.000 1.123 34 S CA -0.711 57.543 58.200 0.091 0.000 0.907 34 S CB 1.366 64.733 63.200 0.278 0.000 1.081 34 S HN 0.772 nan 8.310 nan 0.000 0.476 35 D N 2.660 123.065 120.400 0.007 0.000 2.347 35 D HA -0.000 4.640 4.640 -0.000 0.000 0.215 35 D C 0.348 176.646 176.300 -0.002 0.000 0.976 35 D CA 0.448 54.443 54.000 -0.008 0.000 0.884 35 D CB 0.127 40.920 40.800 -0.013 0.000 0.915 35 D HN 0.289 nan 8.370 nan 0.000 0.526 36 R N 0.715 121.207 120.500 -0.014 0.000 2.445 36 R HA 0.295 4.635 4.340 -0.000 0.000 0.308 36 R C -1.894 174.432 176.300 0.043 0.000 0.961 36 R CA -1.705 54.327 56.100 -0.112 0.000 0.862 36 R CB 1.989 32.032 30.300 -0.428 0.000 1.144 36 R HN -0.058 nan 8.270 nan 0.000 0.447 37 P HA -0.038 nan 4.420 nan 0.000 0.245 37 P C -1.019 176.429 177.300 0.246 0.000 1.212 37 P CA 0.694 63.989 63.100 0.324 0.000 0.774 37 P CB 0.102 31.994 31.700 0.321 0.000 0.999 38 Y N -2.439 117.968 120.300 0.180 0.000 2.545 38 Y HA 0.655 5.205 4.550 -0.000 0.000 0.348 38 Y C -0.894 175.109 175.900 0.171 0.000 1.002 38 Y CA -2.687 55.498 58.100 0.142 0.000 1.039 38 Y CB 0.457 39.024 38.460 0.178 0.000 1.271 38 Y HN -0.270 nan 8.280 nan 0.000 0.467 39 F N 2.387 122.453 119.950 0.193 0.000 2.410 39 F HA 0.741 5.268 4.527 -0.000 0.000 0.348 39 F C 0.233 176.266 175.800 0.389 0.000 1.106 39 F CA -0.563 57.544 58.000 0.177 0.000 1.163 39 F CB 0.902 39.954 39.000 0.086 0.000 1.129 39 F HN 0.841 nan 8.300 nan 0.000 0.516 40 G N 5.981 114.526 108.800 -0.425 0.000 2.370 40 G HA2 0.303 4.263 3.960 -0.000 0.000 0.317 40 G HA3 0.303 4.263 3.960 -0.000 0.000 0.317 40 G C -1.500 172.965 174.900 -0.725 0.000 1.162 40 G CA -0.588 44.434 45.100 -0.130 0.000 0.922 40 G HN 0.686 nan 8.290 nan 0.000 0.454 41 F N 4.029 123.656 119.950 -0.538 0.000 2.600 41 F HA 0.210 4.737 4.527 -0.000 0.000 0.345 41 F C 1.878 177.268 175.800 -0.684 0.000 1.271 41 F CA -0.199 57.538 58.000 -0.438 0.000 1.138 41 F CB 0.853 39.822 39.000 -0.052 0.000 1.449 41 F HN 0.454 nan 8.300 nan 0.000 0.645 42 T N 4.468 118.238 114.554 -1.305 0.000 2.849 42 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 42 T C -0.598 173.464 174.700 -1.062 0.000 1.066 42 T CA 1.284 62.353 62.100 -1.717 0.000 1.130 42 T CB -0.636 67.638 68.868 -0.990 0.000 0.864 42 T HN 0.365 nan 8.240 nan 0.000 0.481 43 P HA 0.198 nan 4.420 nan 0.000 0.234 43 P C 0.702 177.904 177.300 -0.165 0.000 1.167 43 P CA 0.677 63.453 63.100 -0.539 0.000 0.763 43 P CB -0.192 31.137 31.700 -0.618 0.000 0.835 44 A N -2.271 120.445 122.820 -0.174 0.000 2.348 44 A HA 0.133 4.453 4.320 -0.000 0.000 0.224 44 A C 1.277 179.149 177.584 0.480 0.000 1.227 44 A CA -0.087 52.073 52.037 0.204 0.000 0.885 44 A CB -0.988 18.177 19.000 0.275 0.000 0.933 44 A HN -0.035 nan 8.150 nan 0.000 0.506 45 F N 0.962 121.036 119.950 0.206 0.000 2.186 45 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 45 F C -0.520 175.409 175.800 0.215 0.000 1.090 45 F CA 0.702 58.815 58.000 0.189 0.000 1.307 45 F CB -1.926 37.145 39.000 0.118 0.000 1.019 45 F HN 0.200 nan 8.300 nan 0.000 0.489 46 P HA -0.133 nan 4.420 nan 0.000 0.216 46 P C 1.148 178.525 177.300 0.128 0.000 1.153 46 P CA 1.792 65.062 63.100 0.284 0.000 0.848 46 P CB -0.213 31.598 31.700 0.185 0.000 0.787 47 H N -1.275 117.902 119.070 0.179 0.000 2.387 47 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 47 H C 1.836 177.251 175.328 0.144 0.000 1.090 47 H CA 0.868 57.008 56.048 0.153 0.000 1.332 47 H CB -1.232 28.736 29.762 0.344 0.000 1.386 47 H HN 0.026 nan 8.280 nan 0.000 0.516 48 L N 0.630 122.066 121.223 0.355 0.000 2.056 48 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 48 L C 2.351 179.323 176.870 0.170 0.000 1.078 48 L CA 1.702 56.704 54.840 0.270 0.000 0.749 48 L CB -0.867 41.367 42.059 0.291 0.000 0.901 48 L HN 0.261 nan 8.230 nan 0.000 0.433 49 A N -1.094 121.829 122.820 0.171 0.000 1.972 49 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 49 A C 2.076 179.723 177.584 0.106 0.000 1.169 49 A CA 1.773 53.914 52.037 0.174 0.000 0.635 49 A CB -0.507 18.658 19.000 0.276 0.000 0.810 49 A HN 0.464 nan 8.150 nan 0.000 0.446 50 M N -1.340 118.203 119.600 -0.096 0.000 2.619 50 M HA 0.105 4.585 4.480 -0.000 0.000 0.251 50 M C 1.524 177.671 176.300 -0.254 0.000 1.106 50 M CA 0.760 55.799 55.300 -0.434 0.000 1.086 50 M CB -1.148 30.651 32.600 -1.336 0.000 1.465 50 M HN 0.782 nan 8.290 nan 0.000 0.506 51 G N -0.850 107.951 108.800 0.003 0.000 2.143 51 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 51 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 51 G C 0.187 175.318 174.900 0.386 0.000 0.991 51 G CA 0.197 45.409 45.100 0.187 0.000 0.689 51 G HN 0.536 nan 8.290 nan 0.000 0.522 52 W N 0.236 121.651 121.300 0.191 0.000 3.290 52 W HA 0.485 5.145 4.660 -0.000 0.000 0.287 52 W C 1.002 177.640 176.519 0.199 0.000 1.288 52 W CA -0.511 56.950 57.345 0.194 0.000 1.725 52 W CB -0.048 29.549 29.460 0.228 0.000 1.103 52 W HN 0.115 nan 8.180 nan 0.000 0.670 53 R N 0.151 120.883 120.500 0.388 0.000 2.740 53 R HA 0.377 4.717 4.340 -0.000 0.000 0.273 53 R C -0.340 176.100 176.300 0.232 0.000 0.998 53 R CA -1.044 55.228 56.100 0.287 0.000 0.900 53 R CB 1.875 32.349 30.300 0.290 0.000 1.223 53 R HN -0.122 nan 8.270 nan 0.000 0.466 54 K N 0.992 121.503 120.400 0.185 0.000 2.143 54 K HA 0.209 4.529 4.320 -0.000 0.000 0.272 54 K C 0.968 177.676 176.600 0.180 0.000 1.001 54 K CA -0.287 56.102 56.287 0.170 0.000 0.915 54 K CB 0.903 33.479 32.500 0.128 0.000 1.047 54 K HN 0.434 nan 8.250 nan 0.000 0.458 55 F N 3.177 123.155 119.950 0.046 0.000 2.154 55 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 55 F C 1.987 177.788 175.800 0.002 0.000 1.087 55 F CA 1.921 59.923 58.000 0.003 0.000 1.274 55 F CB 0.162 39.120 39.000 -0.069 0.000 1.009 55 F HN 0.723 nan 8.300 nan 0.000 0.485 56 E N -0.853 119.305 120.200 -0.070 0.000 2.265 56 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 56 E C 1.170 177.692 176.600 -0.130 0.000 0.996 56 E CA 1.520 57.833 56.400 -0.144 0.000 0.832 56 E CB -0.499 29.202 29.700 0.002 0.000 0.756 56 E HN 0.423 nan 8.360 nan 0.000 0.491 57 D N 1.022 121.386 120.400 -0.059 0.000 2.333 57 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 57 D C 1.677 177.970 176.300 -0.011 0.000 0.984 57 D CA 0.664 54.657 54.000 -0.012 0.000 0.873 57 D CB 0.296 41.121 40.800 0.042 0.000 0.935 57 D HN 0.534 nan 8.370 nan 0.000 0.521 58 I N -1.930 118.619 120.570 -0.034 0.000 3.936 58 I HA 0.260 4.430 4.170 -0.000 0.000 0.330 58 I C -0.096 176.028 176.117 0.011 0.000 1.509 58 I CA -0.450 60.885 61.300 0.058 0.000 1.126 58 I CB 0.446 38.571 38.000 0.208 0.000 1.115 58 I HN -0.256 nan 8.210 nan 0.000 0.424 59 S N 0.078 115.673 115.700 -0.175 0.000 2.599 59 S HA 0.846 5.316 4.470 -0.000 0.000 0.287 59 S C -0.692 173.896 174.600 -0.019 0.000 1.105 59 S CA -0.673 57.423 58.200 -0.174 0.000 0.899 59 S CB 2.570 65.299 63.200 -0.786 0.000 1.100 59 S HN 0.008 nan 8.310 nan 0.000 0.482 60 V N 2.074 122.087 119.914 0.165 0.000 2.488 60 V HA 0.451 4.571 4.120 -0.000 0.000 0.293 60 V C -2.803 173.391 176.094 0.166 0.000 1.027 60 V CA -1.850 60.541 62.300 0.152 0.000 0.862 60 V CB 1.505 33.442 31.823 0.189 0.000 1.008 60 V HN 0.787 nan 8.190 nan 0.000 0.428 61 P HA 0.224 nan 4.420 nan 0.000 0.267 61 P C 0.709 178.008 177.300 -0.001 0.000 1.209 61 P CA 0.208 63.367 63.100 0.099 0.000 0.763 61 P CB 0.805 32.553 31.700 0.080 0.000 0.816 62 L N 2.729 123.877 121.223 -0.125 0.000 2.249 62 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 62 L C 2.349 178.985 176.870 -0.391 0.000 1.090 62 L CA 1.107 55.707 54.840 -0.400 0.000 0.802 62 L CB -0.747 40.769 42.059 -0.906 0.000 0.947 62 L HN 0.360 nan 8.230 nan 0.000 0.453 63 A N 1.341 124.050 122.820 -0.185 0.000 1.873 63 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 63 A C -0.123 177.485 177.584 0.039 0.000 1.193 63 A CA 1.861 53.960 52.037 0.104 0.000 0.629 63 A CB -1.889 17.259 19.000 0.246 0.000 0.826 63 A HN 0.318 nan 8.150 nan 0.000 0.447 64 P HA 0.037 nan 4.420 nan 0.000 0.233 64 P C 1.177 178.433 177.300 -0.074 0.000 1.167 64 P CA 0.443 63.530 63.100 -0.022 0.000 0.770 64 P CB 0.153 31.846 31.700 -0.012 0.000 0.837 65 L N -1.470 119.703 121.223 -0.083 0.000 2.347 65 L HA 0.163 4.503 4.340 -0.000 0.000 0.196 65 L C 2.086 178.877 176.870 -0.132 0.000 1.072 65 L CA 1.109 55.882 54.840 -0.112 0.000 0.817 65 L CB -1.006 41.037 42.059 -0.026 0.000 1.029 65 L HN -0.244 nan 8.230 nan 0.000 0.478 66 L N 0.354 121.557 121.223 -0.033 0.000 2.042 66 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 66 L C -0.249 176.627 176.870 0.011 0.000 1.076 66 L CA 1.425 56.311 54.840 0.077 0.000 0.749 66 L CB -2.027 40.083 42.059 0.086 0.000 0.893 66 L HN 0.249 nan 8.230 nan 0.000 0.432 67 P HA -0.210 nan 4.420 nan 0.000 0.216 67 P C 1.307 178.493 177.300 -0.191 0.000 1.150 67 P CA 1.405 64.465 63.100 -0.068 0.000 0.843 67 P CB -0.038 31.633 31.700 -0.048 0.000 0.787 68 K N -1.493 118.673 120.400 -0.390 0.000 2.228 68 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 68 K C 0.916 177.117 176.600 -0.666 0.000 1.045 68 K CA 1.297 57.204 56.287 -0.632 0.000 0.931 68 K CB -0.520 31.373 32.500 -1.013 0.000 0.727 68 K HN 0.293 nan 8.250 nan 0.000 0.458 69 F N 0.449 120.319 119.950 -0.133 0.000 2.708 69 F HA 0.239 4.766 4.527 -0.000 0.000 0.300 69 F C -0.053 175.687 175.800 -0.101 0.000 1.118 69 F CA -0.771 57.126 58.000 -0.171 0.000 1.307 69 F CB 0.116 38.924 39.000 -0.320 0.000 0.986 69 F HN -0.072 nan 8.300 nan 0.000 0.522 70 N N 1.545 120.258 118.700 0.022 0.000 2.735 70 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 70 N C -0.676 174.875 175.510 0.069 0.000 1.083 70 N CA 0.735 53.802 53.050 0.029 0.000 0.703 70 N CB -1.609 36.891 38.487 0.020 0.000 1.005 70 N HN 0.402 nan 8.380 nan 0.000 0.550 71 I N 0.449 121.079 120.570 0.100 0.000 2.389 71 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 71 I C 0.771 176.977 176.117 0.148 0.000 0.999 71 I CA -0.567 60.816 61.300 0.139 0.000 1.129 71 I CB 1.890 40.005 38.000 0.192 0.000 1.288 71 I HN -0.016 nan 8.210 nan 0.000 0.444 72 E N 5.911 126.200 120.200 0.149 0.000 2.354 72 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 72 E C -1.532 175.214 176.600 0.244 0.000 1.036 72 E CA -0.292 56.203 56.400 0.158 0.000 0.876 72 E CB 1.127 30.892 29.700 0.109 0.000 1.009 72 E HN 0.446 nan 8.360 nan 0.000 0.416 73 F N 5.850 125.837 119.950 0.061 0.000 2.477 73 F HA 0.371 4.898 4.527 -0.000 0.000 0.335 73 F C -1.006 174.826 175.800 0.052 0.000 1.130 73 F CA -1.104 56.933 58.000 0.061 0.000 0.948 73 F CB 0.747 39.785 39.000 0.063 0.000 1.154 73 F HN 0.275 nan 8.300 nan 0.000 0.439 74 I N 5.433 125.650 120.570 -0.589 0.000 2.359 74 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 74 I C -0.291 175.324 176.117 -0.836 0.000 1.018 74 I CA -0.657 60.322 61.300 -0.535 0.000 1.173 74 I CB 0.854 38.726 38.000 -0.213 0.000 1.326 74 I HN 0.569 nan 8.210 nan 0.000 0.462 75 N N 6.332 124.560 118.700 -0.787 0.000 3.050 75 N HA 0.151 4.891 4.740 -0.000 0.000 0.289 75 N C -0.490 174.891 175.510 -0.216 0.000 1.209 75 N CA 0.375 53.119 53.050 -0.509 0.000 1.154 75 N CB 0.222 38.580 38.487 -0.215 0.000 1.444 75 N HN 0.542 nan 8.380 nan 0.000 0.529 76 E N 0.168 120.256 120.200 -0.187 0.000 2.390 76 E HA 0.163 4.513 4.350 -0.000 0.000 0.277 76 E C -1.111 175.450 176.600 -0.066 0.000 0.939 76 E CA -0.904 55.439 56.400 -0.095 0.000 0.769 76 E CB 2.057 31.707 29.700 -0.083 0.000 1.251 76 E HN 0.195 nan 8.360 nan 0.000 0.450 77 K N 1.172 121.550 120.400 -0.037 0.000 2.322 77 K HA 0.411 4.731 4.320 -0.000 0.000 0.283 77 K C -0.723 175.865 176.600 -0.021 0.000 1.042 77 K CA -0.167 56.106 56.287 -0.023 0.000 0.958 77 K CB 0.827 33.318 32.500 -0.014 0.000 0.984 77 K HN 0.529 nan 8.250 nan 0.000 0.473 78 A N 3.776 126.587 122.820 -0.016 0.000 2.409 78 A HA 0.089 4.409 4.320 -0.000 0.000 0.267 78 A C 0.622 178.202 177.584 -0.006 0.000 1.127 78 A CA -0.262 51.769 52.037 -0.010 0.000 0.795 78 A CB 0.648 19.643 19.000 -0.008 0.000 1.061 78 A HN 1.053 nan 8.150 nan 0.000 0.502 79 E N 1.603 121.800 120.200 -0.004 0.000 2.244 79 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 79 E C 0.429 177.028 176.600 -0.001 0.000 0.939 79 E CA 0.929 57.328 56.400 -0.002 0.000 0.884 79 E CB 0.299 29.998 29.700 -0.002 0.000 0.850 79 E HN 0.785 nan 8.360 nan 0.000 0.481 80 S N -0.644 115.057 115.700 0.001 0.000 2.556 80 S HA 0.571 5.041 4.470 -0.000 0.000 0.271 80 S C -0.801 173.804 174.600 0.007 0.000 1.135 80 S CA -1.003 57.198 58.200 0.001 0.000 0.858 80 S CB 1.415 64.615 63.200 -0.000 0.000 1.114 80 S HN 0.131 nan 8.310 nan 0.000 0.468 81 I N 1.697 122.268 120.570 0.001 0.000 2.466 81 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 81 I C -1.289 174.820 176.117 -0.014 0.000 1.026 81 I CA -0.404 60.903 61.300 0.011 0.000 1.078 81 I CB 1.973 39.970 38.000 -0.005 0.000 1.249 81 I HN 0.676 nan 8.210 nan 0.000 0.429 82 D N 8.965 129.361 120.400 -0.007 0.000 2.472 82 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 82 D C -1.742 174.499 176.300 -0.098 0.000 1.088 82 D CA -2.260 51.709 54.000 -0.052 0.000 0.882 82 D CB 1.721 42.496 40.800 -0.040 0.000 1.037 82 D HN 0.186 nan 8.370 nan 0.000 0.520 83 P HA -0.032 nan 4.420 nan 0.000 0.222 83 P C 0.584 177.709 177.300 -0.291 0.000 1.153 83 P CA 0.566 63.409 63.100 -0.428 0.000 0.798 83 P CB 0.711 31.711 31.700 -1.166 0.000 0.796 84 D N 0.427 120.756 120.400 -0.119 0.000 2.183 84 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 84 D C 1.769 178.052 176.300 -0.028 0.000 0.969 84 D CA 1.152 55.176 54.000 0.040 0.000 0.842 84 D CB -0.207 40.633 40.800 0.067 0.000 0.957 84 D HN 0.187 nan 8.370 nan 0.000 0.484 85 A N 0.503 123.272 122.820 -0.083 0.000 2.308 85 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 85 A C 0.386 177.833 177.584 -0.228 0.000 1.216 85 A CA -0.162 51.807 52.037 -0.114 0.000 0.864 85 A CB -0.061 18.888 19.000 -0.085 0.000 0.902 85 A HN 0.037 nan 8.150 nan 0.000 0.499 86 N N 0.466 118.967 118.700 -0.333 0.000 2.725 86 N HA -0.120 4.620 4.740 -0.000 0.000 0.251 86 N C -0.560 174.348 175.510 -1.003 0.000 1.031 86 N CA 1.589 54.119 53.050 -0.865 0.000 0.720 86 N CB -1.577 36.436 38.487 -0.791 0.000 0.930 86 N HN 0.417 nan 8.380 nan 0.000 0.543 87 T N -0.219 114.116 114.554 -0.365 0.000 2.893 87 T HA 0.600 4.950 4.350 -0.000 0.000 0.293 87 T C -0.105 174.680 174.700 0.142 0.000 1.027 87 T CA -0.449 61.597 62.100 -0.090 0.000 0.988 87 T CB 2.757 71.580 68.868 -0.075 0.000 1.043 87 T HN -0.086 nan 8.240 nan 0.000 0.461 88 V N 3.038 123.049 119.914 0.161 0.000 2.540 88 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 88 V C -0.115 176.013 176.094 0.057 0.000 1.035 88 V CA -0.706 61.662 62.300 0.114 0.000 0.873 88 V CB 2.166 34.056 31.823 0.112 0.000 0.992 88 V HN 1.003 nan 8.190 nan 0.000 0.428 89 T N 2.902 117.476 114.554 0.032 0.000 2.779 89 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 89 T C 0.247 174.952 174.700 0.009 0.000 0.987 89 T CA -0.458 61.653 62.100 0.017 0.000 0.966 89 T CB 1.459 70.332 68.868 0.009 0.000 0.933 89 T HN 0.904 nan 8.240 nan 0.000 0.442 90 T N 0.795 115.351 114.554 0.003 0.000 2.824 90 T HA 0.275 4.625 4.350 -0.000 0.000 0.277 90 T C 1.206 175.901 174.700 -0.007 0.000 0.975 90 T CA -0.670 61.426 62.100 -0.007 0.000 0.966 90 T CB 1.038 69.896 68.868 -0.016 0.000 1.054 90 T HN 0.517 nan 8.240 nan 0.000 0.533 91 Q N -0.087 119.706 119.800 -0.011 0.000 2.291 91 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 91 Q C 2.329 178.324 176.000 -0.008 0.000 0.970 91 Q CA 1.407 57.205 55.803 -0.009 0.000 0.876 91 Q CB -0.159 28.573 28.738 -0.010 0.000 0.935 91 Q HN 0.918 nan 8.270 nan 0.000 0.455 92 S N -2.189 113.505 115.700 -0.011 0.000 2.470 92 S HA 0.109 4.579 4.470 -0.000 0.000 0.225 92 S C 1.341 175.937 174.600 -0.006 0.000 1.006 92 S CA 0.682 58.877 58.200 -0.009 0.000 0.934 92 S CB 0.752 63.945 63.200 -0.012 0.000 0.778 92 S HN 0.471 nan 8.310 nan 0.000 0.517 93 G N 0.519 109.316 108.800 -0.005 0.000 2.227 93 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.168 93 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.168 93 G C -0.167 174.733 174.900 -0.000 0.000 1.006 93 G CA -0.483 44.616 45.100 -0.002 0.000 0.684 93 G HN 0.476 nan 8.290 nan 0.000 0.489 94 K N 1.076 121.476 120.400 -0.001 0.000 2.401 94 K HA 0.383 4.703 4.320 -0.000 0.000 0.278 94 K C 0.127 176.734 176.600 0.010 0.000 1.018 94 K CA 0.401 56.690 56.287 0.004 0.000 0.981 94 K CB 0.544 33.044 32.500 0.001 0.000 0.933 94 K HN 0.127 nan 8.250 nan 0.000 0.477 95 K N 3.534 123.943 120.400 0.014 0.000 2.274 95 K HA 0.395 4.715 4.320 -0.000 0.000 0.262 95 K C -0.610 176.012 176.600 0.036 0.000 0.961 95 K CA -0.496 55.803 56.287 0.020 0.000 0.833 95 K CB 1.153 33.659 32.500 0.009 0.000 1.102 95 K HN 0.399 nan 8.250 nan 0.000 0.436 96 I N 1.850 122.454 120.570 0.057 0.000 2.436 96 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 96 I C -0.078 176.098 176.117 0.099 0.000 1.010 96 I CA -0.690 60.667 61.300 0.096 0.000 1.098 96 I CB 1.845 39.917 38.000 0.120 0.000 1.266 96 I HN 0.513 nan 8.210 nan 0.000 0.434 97 E N 5.614 125.868 120.200 0.089 0.000 2.266 97 E HA 0.403 4.753 4.350 -0.000 0.000 0.277 97 E C -1.609 175.030 176.600 0.065 0.000 1.018 97 E CA -0.555 55.846 56.400 0.001 0.000 0.840 97 E CB 1.233 30.929 29.700 -0.007 0.000 1.082 97 E HN 0.517 nan 8.360 nan 0.000 0.395 98 Y N 0.727 121.009 120.300 -0.030 0.000 2.545 98 Y HA 0.413 4.963 4.550 -0.000 0.000 0.348 98 Y C 0.072 175.939 175.900 -0.056 0.000 1.002 98 Y CA -0.963 57.079 58.100 -0.097 0.000 1.039 98 Y CB 1.228 39.604 38.460 -0.140 0.000 1.271 98 Y HN 0.348 nan 8.280 nan 0.000 0.467 99 D N 0.856 121.362 120.400 0.176 0.000 2.162 99 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 99 D C -0.674 175.548 176.300 -0.130 0.000 0.964 99 D CA 1.625 55.632 54.000 0.011 0.000 0.847 99 D CB 0.189 41.042 40.800 0.089 0.000 0.988 99 D HN 0.522 nan 8.370 nan 0.000 0.480 100 Y N -0.420 120.060 120.300 0.301 0.000 2.492 100 Y HA 0.426 4.976 4.550 -0.000 0.000 0.346 100 Y C -0.628 175.250 175.900 -0.037 0.000 0.997 100 Y CA -1.147 57.085 58.100 0.221 0.000 1.025 100 Y CB 2.058 40.619 38.460 0.169 0.000 1.263 100 Y HN -0.263 nan 8.280 nan 0.000 0.454 101 L N 3.240 124.424 121.223 -0.064 0.000 2.341 101 L HA 0.790 5.130 4.340 -0.000 0.000 0.278 101 L C -1.421 175.438 176.870 -0.020 0.000 1.005 101 L CA -0.760 53.860 54.840 -0.367 0.000 0.818 101 L CB 1.604 43.122 42.059 -0.902 0.000 1.259 101 L HN 0.446 nan 8.230 nan 0.000 0.418 102 V N 6.683 126.577 119.914 -0.033 0.000 2.334 102 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 102 V C 0.079 176.176 176.094 0.006 0.000 1.016 102 V CA -0.440 61.886 62.300 0.043 0.000 0.832 102 V CB 1.246 33.082 31.823 0.022 0.000 0.999 102 V HN 0.577 nan 8.190 nan 0.000 0.439 103 I N 4.197 124.787 120.570 0.032 0.000 2.304 103 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 103 I C 0.636 176.775 176.117 0.037 0.000 1.018 103 I CA -0.077 61.232 61.300 0.015 0.000 1.260 103 I CB 1.401 39.406 38.000 0.008 0.000 1.390 103 I HN 0.682 nan 8.210 nan 0.000 0.475 104 A N 3.394 126.227 122.820 0.021 0.000 2.897 104 A HA 0.206 4.526 4.320 -0.000 0.000 0.230 104 A C 0.939 178.528 177.584 0.009 0.000 0.896 104 A CA -0.271 51.780 52.037 0.024 0.000 1.114 104 A CB -0.363 18.653 19.000 0.026 0.000 1.230 104 A HN 0.729 nan 8.150 nan 0.000 0.481 105 T N -2.836 111.717 114.554 -0.002 0.000 3.160 105 T HA 0.412 4.762 4.350 -0.000 0.000 0.257 105 T C 1.368 176.041 174.700 -0.045 0.000 1.147 105 T CA 1.116 63.206 62.100 -0.017 0.000 1.064 105 T CB -0.409 68.448 68.868 -0.018 0.000 0.949 105 T HN 2.064 nan 8.240 nan 0.000 0.526 106 G N 2.515 111.281 108.800 -0.057 0.000 2.601 106 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.261 106 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.261 106 G C -2.675 172.103 174.900 -0.203 0.000 1.289 106 G CA -0.424 44.603 45.100 -0.121 0.000 0.920 106 G HN 0.571 nan 8.290 nan 0.000 0.571 107 P HA 0.418 nan 4.420 nan 0.000 0.279 107 P C -0.754 176.342 177.300 -0.340 0.000 1.239 107 P CA -0.144 62.583 63.100 -0.622 0.000 0.789 107 P CB 1.396 32.143 31.700 -1.588 0.000 0.933 108 K N 3.724 124.006 120.400 -0.196 0.000 2.240 108 K HA 0.367 4.687 4.320 -0.000 0.000 0.271 108 K C -0.470 176.105 176.600 -0.041 0.000 1.018 108 K CA -0.539 55.698 56.287 -0.084 0.000 0.874 108 K CB 0.072 32.553 32.500 -0.032 0.000 1.098 108 K HN 0.368 nan 8.250 nan 0.000 0.458 109 L N 4.476 125.665 121.223 -0.057 0.000 2.367 109 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 109 L C -0.562 176.179 176.870 -0.216 0.000 1.129 109 L CA -0.951 53.800 54.840 -0.148 0.000 0.839 109 L CB 1.121 43.001 42.059 -0.300 0.000 1.133 109 L HN 0.349 nan 8.230 nan 0.000 0.453 110 V N 3.959 123.716 119.914 -0.262 0.000 2.326 110 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 110 V C -0.271 175.641 176.094 -0.302 0.000 1.015 110 V CA -0.333 61.856 62.300 -0.185 0.000 0.823 110 V CB 0.955 32.734 31.823 -0.074 0.000 1.009 110 V HN 0.420 nan 8.190 nan 0.000 0.436 111 F N 3.367 123.300 119.950 -0.028 0.000 2.626 111 F HA 0.346 4.872 4.527 -0.000 0.000 0.353 111 F C 1.717 177.477 175.800 -0.066 0.000 1.230 111 F CA -0.260 57.704 58.000 -0.060 0.000 1.298 111 F CB 0.354 39.310 39.000 -0.073 0.000 1.670 111 F HN 0.594 nan 8.300 nan 0.000 0.633 112 G N 1.266 110.077 108.800 0.019 0.000 2.443 112 G HA2 0.019 3.979 3.960 -0.000 0.000 0.219 112 G HA3 0.019 3.979 3.960 -0.000 0.000 0.219 112 G C 0.912 175.799 174.900 -0.020 0.000 1.131 112 G CA 0.434 45.530 45.100 -0.007 0.000 0.775 112 G HN 0.607 nan 8.290 nan 0.000 0.547 113 A N 0.344 123.139 122.820 -0.042 0.000 2.371 113 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 113 A C 0.357 177.902 177.584 -0.064 0.000 1.089 113 A CA -0.389 51.598 52.037 -0.082 0.000 0.794 113 A CB 0.417 19.313 19.000 -0.173 0.000 1.029 113 A HN 0.222 nan 8.150 nan 0.000 0.488 114 E N 0.502 120.661 120.200 -0.069 0.000 2.417 114 E HA 0.275 4.625 4.350 -0.000 0.000 0.261 114 E C 1.251 177.804 176.600 -0.078 0.000 1.000 114 E CA 1.477 57.840 56.400 -0.060 0.000 0.919 114 E CB 0.622 30.290 29.700 -0.055 0.000 0.955 114 E HN 1.322 nan 8.360 nan 0.000 0.455 115 G N 3.691 112.447 108.800 -0.072 0.000 2.184 115 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.264 115 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.264 115 G C 0.987 175.818 174.900 -0.115 0.000 0.975 115 G CA 0.823 45.869 45.100 -0.089 0.000 0.642 115 G HN 0.599 nan 8.290 nan 0.000 0.536 116 Q N -0.042 119.694 119.800 -0.108 0.000 2.045 116 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 116 Q C 2.272 178.144 176.000 -0.213 0.000 0.991 116 Q CA 2.069 57.804 55.803 -0.114 0.000 0.851 116 Q CB -0.218 28.517 28.738 -0.004 0.000 0.911 116 Q HN 0.736 nan 8.270 nan 0.000 0.418 117 E N -0.675 119.340 120.200 -0.309 0.000 2.204 117 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 117 E C 1.524 177.909 176.600 -0.359 0.000 0.989 117 E CA 1.128 57.168 56.400 -0.601 0.000 0.824 117 E CB 0.254 29.601 29.700 -0.587 0.000 0.756 117 E HN 0.348 nan 8.360 nan 0.000 0.477 118 E N -0.018 120.049 120.200 -0.221 0.000 2.122 118 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 118 E C 1.335 177.852 176.600 -0.137 0.000 0.977 118 E CA 0.791 57.099 56.400 -0.153 0.000 0.820 118 E CB 0.206 29.840 29.700 -0.110 0.000 0.770 118 E HN 0.146 nan 8.360 nan 0.000 0.462 119 N N -0.943 117.671 118.700 -0.143 0.000 2.273 119 N HA 0.110 4.850 4.740 -0.000 0.000 0.192 119 N C 0.242 175.664 175.510 -0.147 0.000 1.132 119 N CA 0.144 53.121 53.050 -0.122 0.000 0.887 119 N CB 0.896 39.322 38.487 -0.103 0.000 1.048 119 N HN -0.055 nan 8.380 nan 0.000 0.490 120 S N -0.131 115.466 115.700 -0.172 0.000 0.000 120 S HA 0.603 5.073 4.470 -0.000 0.000 0.000 120 S C -0.024 174.446 174.600 -0.217 0.000 0.000 120 S CA -0.391 57.696 58.200 -0.188 0.000 0.000 120 S CB 1.072 64.209 63.200 -0.105 0.000 0.000 120 S HN 0.294 nan 8.310 nan 0.000 0.000 121 T N -0.655 113.750 114.554 -0.248 0.000 2.926 121 T HA 0.829 5.179 4.350 -0.000 0.000 0.289 121 T C -0.632 173.974 174.700 -0.155 0.000 1.054 121 T CA -0.530 61.449 62.100 -0.202 0.000 1.015 121 T CB 1.232 69.979 68.868 -0.202 0.000 1.167 121 T HN 0.959 nan 8.240 nan 0.000 0.526 122 S N -0.145 115.481 115.700 -0.124 0.000 2.596 122 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 122 S C 0.089 174.654 174.600 -0.057 0.000 1.155 122 S CA -0.735 57.404 58.200 -0.101 0.000 0.827 122 S CB 1.102 64.285 63.200 -0.028 0.000 1.130 122 S HN 1.389 nan 8.310 nan 0.000 0.467 123 I N -2.472 118.073 120.570 -0.041 0.000 4.102 123 I HA 0.386 4.556 4.170 -0.000 0.000 0.325 123 I C 1.054 177.273 176.117 0.172 0.000 1.471 123 I CA -0.337 60.986 61.300 0.039 0.000 1.133 123 I CB -0.100 37.886 38.000 -0.024 0.000 1.184 123 I HN 0.581 nan 8.210 nan 0.000 0.451 124 C N 1.824 121.228 119.300 0.173 0.000 2.448 124 C HA 0.099 4.559 4.460 -0.000 0.000 0.280 124 C C 1.673 176.852 174.990 0.315 0.000 1.398 124 C CA 1.547 60.711 59.018 0.243 0.000 1.774 124 C CB -0.818 27.029 27.740 0.178 0.000 1.888 124 C HN 0.749 nan 8.230 nan 0.000 0.519 125 T N -3.247 111.444 114.554 0.229 0.000 2.924 125 T HA 0.625 4.975 4.350 -0.000 0.000 0.291 125 T C 0.799 175.257 174.700 -0.403 0.000 1.045 125 T CA 0.084 62.196 62.100 0.020 0.000 1.015 125 T CB 1.675 70.586 68.868 0.071 0.000 1.103 125 T HN 0.103 nan 8.240 nan 0.000 0.496 126 A N 0.804 123.170 122.820 -0.758 0.000 1.969 126 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 126 A C 2.002 179.374 177.584 -0.355 0.000 1.169 126 A CA 1.556 53.168 52.037 -0.708 0.000 0.635 126 A CB -0.973 17.758 19.000 -0.449 0.000 0.810 126 A HN 0.914 nan 8.150 nan 0.000 0.445 127 E N -0.507 119.518 120.200 -0.292 0.000 2.072 127 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 127 E C 1.955 178.411 176.600 -0.241 0.000 0.985 127 E CA 1.370 57.597 56.400 -0.287 0.000 0.801 127 E CB -0.332 29.184 29.700 -0.307 0.000 0.750 127 E HN 0.703 nan 8.360 nan 0.000 0.452 128 H N -0.139 118.876 119.070 -0.090 0.000 2.357 128 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 128 H C 2.041 177.334 175.328 -0.058 0.000 1.082 128 H CA 1.365 57.381 56.048 -0.053 0.000 1.342 128 H CB -0.465 29.297 29.762 -0.001 0.000 1.389 128 H HN 0.228 nan 8.280 nan 0.000 0.511 129 A N 1.216 124.052 122.820 0.027 0.000 1.908 129 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 129 A C 2.687 180.286 177.584 0.026 0.000 1.181 129 A CA 1.268 53.315 52.037 0.018 0.000 0.627 129 A CB -0.931 18.052 19.000 -0.029 0.000 0.818 129 A HN 0.285 nan 8.150 nan 0.000 0.445 130 L N -1.186 120.019 121.223 -0.030 0.000 2.141 130 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 130 L C 2.566 179.437 176.870 0.002 0.000 1.094 130 L CA 1.500 56.327 54.840 -0.022 0.000 0.763 130 L CB -0.409 41.596 42.059 -0.090 0.000 0.908 130 L HN 0.495 nan 8.230 nan 0.000 0.437 131 E N -0.393 119.808 120.200 0.002 0.000 2.077 131 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 131 E C 2.029 178.667 176.600 0.063 0.000 0.989 131 E CA 1.736 58.150 56.400 0.024 0.000 0.800 131 E CB 0.114 29.834 29.700 0.033 0.000 0.746 131 E HN 0.400 nan 8.360 nan 0.000 0.452 132 T N 0.617 115.224 114.554 0.088 0.000 2.746 132 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 132 T C 1.755 176.551 174.700 0.160 0.000 1.039 132 T CA 1.494 63.689 62.100 0.158 0.000 1.142 132 T CB -0.243 68.713 68.868 0.146 0.000 0.866 132 T HN 0.123 nan 8.240 nan 0.000 0.444 133 Q N 1.508 121.373 119.800 0.108 0.000 2.096 133 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 133 Q C 2.049 178.077 176.000 0.047 0.000 0.982 133 Q CA 1.774 57.625 55.803 0.081 0.000 0.850 133 Q CB -0.275 28.514 28.738 0.084 0.000 0.901 133 Q HN 0.320 nan 8.270 nan 0.000 0.422 134 K N -0.045 120.383 120.400 0.046 0.000 2.057 134 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 134 K C 2.054 178.665 176.600 0.018 0.000 1.049 134 K CA 1.365 57.671 56.287 0.030 0.000 0.931 134 K CB -0.021 32.495 32.500 0.027 0.000 0.714 134 K HN 0.063 nan 8.250 nan 0.000 0.440 135 K N 0.478 120.914 120.400 0.060 0.000 2.097 135 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 135 K C 2.041 178.614 176.600 -0.045 0.000 1.050 135 K CA 1.008 57.358 56.287 0.105 0.000 0.938 135 K CB -0.219 32.452 32.500 0.284 0.000 0.718 135 K HN 0.191 nan 8.250 nan 0.000 0.442 136 L N 0.689 121.796 121.223 -0.193 0.000 2.131 136 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 136 L C 2.528 178.896 176.870 -0.837 0.000 1.092 136 L CA 1.022 55.479 54.840 -0.638 0.000 0.759 136 L CB -0.235 41.527 42.059 -0.495 0.000 0.903 136 L HN 0.139 nan 8.230 nan 0.000 0.435 137 Q N 0.061 119.644 119.800 -0.361 0.000 2.167 137 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 137 Q C 1.953 177.876 176.000 -0.129 0.000 0.970 137 Q CA 1.571 57.280 55.803 -0.157 0.000 0.855 137 Q CB 0.034 28.783 28.738 0.018 0.000 0.911 137 Q HN 0.397 nan 8.270 nan 0.000 0.438 138 E N -0.399 119.725 120.200 -0.127 0.000 2.106 138 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 138 E C 1.664 178.200 176.600 -0.107 0.000 0.984 138 E CA 0.978 57.336 56.400 -0.070 0.000 0.806 138 E CB -0.471 29.215 29.700 -0.025 0.000 0.750 138 E HN 0.373 nan 8.360 nan 0.000 0.458 139 L N -0.110 120.968 121.223 -0.242 0.000 2.046 139 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 139 L C 2.050 178.827 176.870 -0.155 0.000 1.077 139 L CA 1.833 56.519 54.840 -0.256 0.000 0.747 139 L CB -0.636 41.136 42.059 -0.479 0.000 0.896 139 L HN 0.315 nan 8.230 nan 0.000 0.432 140 Y N -1.016 119.240 120.300 -0.074 0.000 2.352 140 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 140 Y C 2.429 178.309 175.900 -0.034 0.000 1.136 140 Y CA 0.366 58.433 58.100 -0.055 0.000 1.227 140 Y CB -0.509 37.924 38.460 -0.045 0.000 0.991 140 Y HN 0.342 nan 8.280 nan 0.000 0.545 141 A N 0.117 122.996 122.820 0.097 0.000 1.935 141 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 141 A C 0.702 178.303 177.584 0.029 0.000 1.178 141 A CA 0.600 52.672 52.037 0.058 0.000 0.640 141 A CB -0.155 18.872 19.000 0.043 0.000 0.825 141 A HN 0.358 nan 8.150 nan 0.000 0.447 142 N N 1.022 119.729 118.700 0.012 0.000 2.804 142 N HA 0.277 5.017 4.740 -0.000 0.000 0.251 142 N C -3.184 172.323 175.510 -0.005 0.000 1.250 142 N CA -1.110 51.941 53.050 0.003 0.000 0.820 142 N CB 1.111 39.600 38.487 0.004 0.000 1.156 142 N HN 0.089 nan 8.380 nan 0.000 0.512 143 P HA 0.156 nan 4.420 nan 0.000 0.266 143 P C 0.316 177.606 177.300 -0.016 0.000 1.195 143 P CA 0.269 63.358 63.100 -0.018 0.000 0.768 143 P CB 0.949 32.624 31.700 -0.042 0.000 0.838 144 G N 2.367 111.167 108.800 0.000 0.000 2.606 144 G HA2 0.520 4.480 3.960 -0.000 0.000 0.300 144 G HA3 0.520 4.480 3.960 -0.000 0.000 0.300 144 G C -3.243 171.681 174.900 0.040 0.000 1.360 144 G CA -1.127 43.983 45.100 0.016 0.000 0.783 144 G HN 0.232 nan 8.290 nan 0.000 0.484 145 P HA 0.335 nan 4.420 nan 0.000 0.266 145 P C -0.591 176.777 177.300 0.113 0.000 1.195 145 P CA -0.009 63.132 63.100 0.069 0.000 0.768 145 P CB 1.473 33.211 31.700 0.062 0.000 0.838 146 V N 4.012 124.001 119.914 0.124 0.000 2.487 146 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 146 V C 0.101 176.281 176.094 0.145 0.000 1.028 146 V CA -0.643 61.770 62.300 0.188 0.000 0.860 146 V CB 2.284 34.228 31.823 0.203 0.000 0.991 146 V HN 0.265 nan 8.190 nan 0.000 0.427 147 V N 6.530 126.529 119.914 0.141 0.000 2.540 147 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 147 V C -0.408 175.629 176.094 -0.094 0.000 1.035 147 V CA -0.426 61.919 62.300 0.074 0.000 0.873 147 V CB 1.863 33.784 31.823 0.164 0.000 0.992 147 V HN 0.704 nan 8.190 nan 0.000 0.428 148 I N 2.623 123.005 120.570 -0.313 0.000 2.865 148 I HA 0.947 5.117 4.170 -0.000 0.000 0.302 148 I C 0.578 175.982 176.117 -1.187 0.000 1.140 148 I CA -0.144 60.776 61.300 -0.633 0.000 1.021 148 I CB 2.498 40.429 38.000 -0.116 0.000 1.233 148 I HN 0.883 nan 8.210 nan 0.000 0.427 149 G N 2.821 110.750 108.800 -1.451 0.000 2.491 149 G HA2 0.554 4.514 3.960 -0.000 0.000 0.183 149 G HA3 0.554 4.514 3.960 -0.000 0.000 0.183 149 G C -2.078 172.413 174.900 -0.681 0.000 1.221 149 G CA 0.120 44.419 45.100 -1.335 0.000 0.996 149 G HN 0.948 nan 8.290 nan 0.000 0.474 150 A N -0.345 122.321 122.820 -0.257 0.000 2.449 150 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 150 A C -0.001 177.672 177.584 0.149 0.000 1.048 150 A CA -0.110 51.931 52.037 0.006 0.000 0.708 150 A CB 0.899 19.904 19.000 0.008 0.000 1.274 150 A HN 1.915 nan 8.150 nan 0.000 0.410 151 I N -0.581 120.042 120.570 0.089 0.000 3.110 151 I HA 0.616 4.786 4.170 -0.000 0.000 0.314 151 I C -2.520 173.599 176.117 0.002 0.000 1.020 151 I CA -2.651 58.663 61.300 0.023 0.000 1.169 151 I CB 0.630 38.603 38.000 -0.046 0.000 1.437 151 I HN 0.245 nan 8.210 nan 0.000 0.595 152 P HA 0.165 nan 4.420 nan 0.000 0.268 152 P C 0.495 177.776 177.300 -0.032 0.000 1.204 152 P CA 0.874 63.974 63.100 0.001 0.000 0.768 152 P CB 0.760 32.459 31.700 -0.000 0.000 0.842 153 G N 1.071 109.859 108.800 -0.020 0.000 2.176 153 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 153 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 153 G C 0.163 174.978 174.900 -0.142 0.000 0.986 153 G CA -0.236 44.831 45.100 -0.056 0.000 0.643 153 G HN 0.530 nan 8.290 nan 0.000 0.522 154 V N 1.840 121.630 119.914 -0.206 0.000 2.843 154 V HA 0.536 4.656 4.120 -0.000 0.000 0.305 154 V C 1.045 176.832 176.094 -0.512 0.000 1.065 154 V CA 0.872 62.865 62.300 -0.512 0.000 1.116 154 V CB 1.445 32.849 31.823 -0.698 0.000 0.968 154 V HN 1.098 nan 8.190 nan 0.000 0.487 158 G N 2.494 111.529 108.800 0.392 0.000 2.574 158 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 158 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 158 G C -0.806 174.283 174.900 0.315 0.000 1.173 158 G CA 1.835 47.073 45.100 0.230 0.000 0.772 158 G HN 0.250 nan 8.290 nan 0.000 0.585 159 P HA 0.005 nan 4.420 nan 0.000 0.219 159 P C 1.990 179.454 177.300 0.274 0.000 1.146 159 P CA 1.735 64.964 63.100 0.215 0.000 0.808 159 P CB -0.140 31.644 31.700 0.139 0.000 0.779 160 A N -1.579 121.412 122.820 0.284 0.000 1.897 160 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 160 A C 2.010 179.890 177.584 0.492 0.000 1.181 160 A CA 1.213 53.427 52.037 0.295 0.000 0.620 160 A CB -1.726 17.369 19.000 0.158 0.000 0.821 160 A HN 0.108 nan 8.150 nan 0.000 0.443 161 Y N 0.335 120.932 120.300 0.496 0.000 2.145 161 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 161 Y C 2.537 178.648 175.900 0.352 0.000 1.145 161 Y CA 1.791 60.099 58.100 0.347 0.000 1.148 161 Y CB -0.366 38.263 38.460 0.282 0.000 0.981 161 Y HN 0.395 nan 8.280 nan 0.000 0.507 162 E N -0.576 119.932 120.200 0.514 0.000 2.049 162 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 162 E C 2.030 178.817 176.600 0.311 0.000 1.007 162 E CA 1.680 58.326 56.400 0.410 0.000 0.809 162 E CB -0.542 29.327 29.700 0.281 0.000 0.749 162 E HN 0.439 nan 8.360 nan 0.000 0.450 163 F N 1.273 121.323 119.950 0.167 0.000 2.126 163 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 163 F C 2.269 178.139 175.800 0.117 0.000 1.096 163 F CA 1.435 59.492 58.000 0.094 0.000 1.255 163 F CB -0.202 38.850 39.000 0.087 0.000 0.997 163 F HN -0.038 nan 8.300 nan 0.000 0.479 164 A N 0.247 123.241 122.820 0.291 0.000 1.883 164 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 164 A C 2.101 179.716 177.584 0.052 0.000 1.186 164 A CA 1.709 53.842 52.037 0.160 0.000 0.624 164 A CB -1.011 18.105 19.000 0.193 0.000 0.822 164 A HN 0.380 nan 8.150 nan 0.000 0.444 165 L N -0.985 120.299 121.223 0.101 0.000 2.109 165 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 165 L C 2.629 179.632 176.870 0.221 0.000 1.086 165 L CA 1.577 56.491 54.840 0.123 0.000 0.760 165 L CB -1.284 40.826 42.059 0.084 0.000 0.910 165 L HN 0.461 nan 8.230 nan 0.000 0.437 166 M N -1.216 118.469 119.600 0.142 0.000 2.117 166 M HA -0.229 4.250 4.480 -0.000 0.000 0.262 166 M C 2.171 178.516 176.300 0.076 0.000 1.065 166 M CA 1.400 56.781 55.300 0.134 0.000 1.114 166 M CB -0.438 32.044 32.600 -0.198 0.000 1.361 166 M HN 0.161 nan 8.290 nan 0.000 0.408 167 L N -0.113 121.002 121.223 -0.179 0.000 2.017 167 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 167 L C 2.452 179.338 176.870 0.027 0.000 1.073 167 L CA 2.229 56.965 54.840 -0.174 0.000 0.745 167 L CB -1.019 40.831 42.059 -0.349 0.000 0.894 167 L HN 0.328 nan 8.230 nan 0.000 0.432 168 H N -1.795 117.274 119.070 -0.002 0.000 2.289 168 H HA -0.327 4.229 4.556 -0.000 0.000 0.296 168 H C 2.128 177.513 175.328 0.094 0.000 1.091 168 H CA 2.597 58.664 56.048 0.033 0.000 1.274 168 H CB -0.636 29.130 29.762 0.008 0.000 1.364 168 H HN 0.509 nan 8.280 nan 0.000 0.490 169 Y N 1.052 121.354 120.300 0.002 0.000 2.081 169 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 169 Y C 2.689 178.582 175.900 -0.010 0.000 1.163 169 Y CA 2.374 60.471 58.100 -0.005 0.000 1.135 169 Y CB -0.588 37.969 38.460 0.161 0.000 0.970 169 Y HN 0.433 nan 8.280 nan 0.000 0.498 170 E N 0.335 120.614 120.200 0.131 0.000 2.070 170 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 170 E C 2.072 178.573 176.600 -0.165 0.000 1.004 170 E CA 2.198 58.617 56.400 0.032 0.000 0.805 170 E CB -0.694 29.120 29.700 0.189 0.000 0.744 170 E HN 0.620 nan 8.360 nan 0.000 0.451 171 L N 0.032 121.182 121.223 -0.121 0.000 2.131 171 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 171 L C 2.568 179.338 176.870 -0.166 0.000 1.092 171 L CA 1.330 56.098 54.840 -0.119 0.000 0.759 171 L CB -0.328 41.707 42.059 -0.040 0.000 0.903 171 L HN 0.105 nan 8.230 nan 0.000 0.435 172 K N -0.238 120.003 120.400 -0.264 0.000 2.062 172 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 172 K C 2.147 178.591 176.600 -0.261 0.000 1.051 172 K CA 0.776 56.902 56.287 -0.268 0.000 0.941 172 K CB 0.088 32.372 32.500 -0.360 0.000 0.719 172 K HN 0.132 nan 8.250 nan 0.000 0.440 173 K N 0.657 120.840 120.400 -0.363 0.000 2.152 173 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 173 K C 1.904 178.378 176.600 -0.210 0.000 1.048 173 K CA 1.233 57.324 56.287 -0.326 0.000 0.933 173 K CB -0.067 32.184 32.500 -0.415 0.000 0.721 173 K HN 0.164 nan 8.250 nan 0.000 0.447 174 R N -0.504 119.876 120.500 -0.200 0.000 2.275 174 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 174 R C 0.922 177.171 176.300 -0.084 0.000 0.989 174 R CA 0.535 56.542 56.100 -0.154 0.000 1.016 174 R CB 0.174 30.350 30.300 -0.208 0.000 0.918 174 R HN 0.313 nan 8.270 nan 0.000 0.473 175 G N 2.252 111.007 108.800 -0.076 0.000 2.221 175 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 175 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 175 G C 0.479 175.446 174.900 0.110 0.000 1.041 175 G CA 0.641 45.734 45.100 -0.011 0.000 0.807 175 G HN 0.546 nan 8.290 nan 0.000 0.502 176 I N -3.881 116.741 120.570 0.087 0.000 4.102 176 I HA 0.484 4.654 4.170 -0.000 0.000 0.325 176 I C 1.829 177.991 176.117 0.075 0.000 1.471 176 I CA -0.149 61.222 61.300 0.119 0.000 1.133 176 I CB 0.355 38.371 38.000 0.027 0.000 1.184 176 I HN 0.016 nan 8.210 nan 0.000 0.451 177 R N 2.558 123.118 120.500 0.100 0.000 2.127 177 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 177 R C 2.061 178.434 176.300 0.121 0.000 1.134 177 R CA 2.504 58.646 56.100 0.071 0.000 0.975 177 R CB -1.132 29.172 30.300 0.006 0.000 0.865 177 R HN 0.768 nan 8.270 nan 0.000 0.447 178 Y N -1.122 119.179 120.300 0.003 0.000 2.639 178 Y HA 0.105 4.655 4.550 -0.000 0.000 0.297 178 Y C 0.881 176.792 175.900 0.017 0.000 1.151 178 Y CA 0.627 58.735 58.100 0.013 0.000 1.335 178 Y CB -0.028 38.436 38.460 0.007 0.000 0.994 178 Y HN -0.052 nan 8.280 nan 0.000 0.548 179 K N 0.521 120.640 120.400 -0.468 0.000 2.358 179 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 179 K C -0.649 175.860 176.600 -0.152 0.000 1.025 179 K CA 0.030 56.074 56.287 -0.406 0.000 1.104 179 K CB 1.154 33.377 32.500 -0.462 0.000 0.855 179 K HN 0.097 nan 8.250 nan 0.000 0.531 180 V N 3.447 123.319 119.914 -0.070 0.000 2.340 180 V HA 0.214 4.334 4.120 -0.000 0.000 0.277 180 V C -2.596 173.513 176.094 0.025 0.000 1.017 180 V CA -2.149 60.146 62.300 -0.008 0.000 0.820 180 V CB 1.045 32.875 31.823 0.012 0.000 1.028 180 V HN -0.016 nan 8.190 nan 0.000 0.436 181 P HA 0.267 nan 4.420 nan 0.000 0.265 181 P C -0.500 176.832 177.300 0.053 0.000 1.193 181 P CA 0.323 63.447 63.100 0.039 0.000 0.765 181 P CB 0.415 32.136 31.700 0.036 0.000 0.823 182 M N 2.042 121.670 119.600 0.048 0.000 2.326 182 M HA 0.373 4.852 4.480 -0.000 0.000 0.306 182 M C -0.641 175.685 176.300 0.042 0.000 1.054 182 M CA -0.192 55.137 55.300 0.050 0.000 0.922 182 M CB 2.316 34.935 32.600 0.031 0.000 1.632 182 M HN 0.146 nan 8.290 nan 0.000 0.436 183 T N 2.407 117.001 114.554 0.067 0.000 2.881 183 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 183 T C -1.403 173.366 174.700 0.115 0.000 1.000 183 T CA -0.447 61.707 62.100 0.090 0.000 0.978 183 T CB 1.372 70.285 68.868 0.074 0.000 0.997 183 T HN 0.427 nan 8.240 nan 0.000 0.443 184 F N 4.054 124.023 119.950 0.032 0.000 2.404 184 F HA 0.655 5.182 4.527 -0.000 0.000 0.354 184 F C -0.683 175.156 175.800 0.065 0.000 1.122 184 F CA -1.055 56.965 58.000 0.032 0.000 1.080 184 F CB 0.478 39.571 39.000 0.155 0.000 1.131 184 F HN 0.430 nan 8.300 nan 0.000 0.471 185 I N 5.493 125.862 120.570 -0.335 0.000 2.389 185 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 185 I C -0.293 175.688 176.117 -0.227 0.000 0.999 185 I CA -0.478 60.718 61.300 -0.173 0.000 1.129 185 I CB 1.946 39.892 38.000 -0.090 0.000 1.288 185 I HN 0.476 nan 8.210 nan 0.000 0.444 186 T N 2.188 116.716 114.554 -0.044 0.000 2.900 186 T HA 0.252 4.601 4.350 -0.000 0.000 0.295 186 T C 0.865 175.597 174.700 0.054 0.000 1.044 186 T CA -0.451 61.670 62.100 0.035 0.000 0.995 186 T CB 1.622 70.575 68.868 0.142 0.000 1.072 186 T HN 0.670 nan 8.240 nan 0.000 0.473 187 S N 2.051 117.818 115.700 0.112 0.000 2.522 187 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 187 S C 0.525 175.078 174.600 -0.078 0.000 0.986 187 S CA -0.038 58.197 58.200 0.058 0.000 0.929 187 S CB -0.427 62.844 63.200 0.118 0.000 0.769 187 S HN 0.796 nan 8.310 nan 0.000 0.529 188 E N 2.945 123.012 120.200 -0.222 0.000 2.442 188 E HA 0.036 4.386 4.350 -0.000 0.000 0.262 188 E C -1.532 174.816 176.600 -0.420 0.000 1.004 188 E CA -1.351 54.730 56.400 -0.532 0.000 0.928 188 E CB 0.414 29.723 29.700 -0.652 0.000 0.937 188 E HN 0.214 nan 8.360 nan 0.000 0.446 189 P HA -0.128 nan 4.420 nan 0.000 0.222 189 P C -0.658 176.577 177.300 -0.108 0.000 1.147 189 P CA 1.460 64.375 63.100 -0.307 0.000 0.790 189 P CB -0.030 31.480 31.700 -0.318 0.000 0.780 190 Y N -4.363 115.813 120.300 -0.208 0.000 2.656 190 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 190 Y C -0.761 174.953 175.900 -0.310 0.000 1.179 190 Y CA -2.291 55.691 58.100 -0.197 0.000 1.050 190 Y CB -0.198 38.163 38.460 -0.167 0.000 1.308 190 Y HN -0.420 nan 8.280 nan 0.000 0.456 191 L N 2.692 123.758 121.223 -0.261 0.000 2.453 191 L HA 0.442 4.781 4.340 -0.000 0.000 0.272 191 L C 1.305 177.880 176.870 -0.491 0.000 1.182 191 L CA 1.647 56.212 54.840 -0.459 0.000 0.858 191 L CB 0.254 41.812 42.059 -0.836 0.000 1.120 191 L HN 1.149 nan 8.230 nan 0.000 0.474 192 G N 1.247 109.503 108.800 -0.907 0.000 2.143 192 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.248 192 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.248 192 G C 1.234 175.349 174.900 -1.309 0.000 0.991 192 G CA 0.574 44.774 45.100 -1.500 0.000 0.689 192 G HN 0.845 nan 8.290 nan 0.000 0.522 193 H N -0.214 118.180 119.070 -1.127 0.000 2.343 193 H HA 0.009 4.565 4.556 -0.000 0.000 0.303 193 H C 2.011 176.956 175.328 -0.639 0.000 1.068 193 H CA 1.901 57.402 56.048 -0.911 0.000 1.359 193 H CB -0.114 28.939 29.762 -1.180 0.000 1.402 193 H HN 0.790 nan 8.280 nan 0.000 0.515 194 F N -0.885 118.836 119.950 -0.381 0.000 3.006 194 F HA -0.208 4.319 4.527 -0.000 0.000 0.289 194 F C 1.530 177.297 175.800 -0.056 0.000 0.772 194 F CA 1.415 59.278 58.000 -0.227 0.000 1.162 194 F CB -2.035 36.809 39.000 -0.261 0.000 1.382 194 F HN 0.451 nan 8.300 nan 0.000 0.406 195 G N -0.728 108.103 108.800 0.051 0.000 2.179 195 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.257 195 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.257 195 G C 0.546 175.430 174.900 -0.027 0.000 1.010 195 G CA 0.565 45.776 45.100 0.184 0.000 0.736 195 G HN 1.202 nan 8.290 nan 0.000 0.513 196 V N -0.902 118.814 119.914 -0.331 0.000 3.382 196 V HA 0.554 4.674 4.120 -0.000 0.000 0.296 196 V C 1.699 177.560 176.094 -0.389 0.000 1.529 196 V CA 1.686 63.833 62.300 -0.255 0.000 1.048 196 V CB 0.023 31.774 31.823 -0.122 0.000 0.878 196 V HN 2.145 nan 8.190 nan 0.000 0.442 197 G N 0.576 108.845 108.800 -0.885 0.000 2.176 197 G HA2 0.115 4.075 3.960 -0.000 0.000 0.252 197 G HA3 0.115 4.075 3.960 -0.000 0.000 0.252 197 G C 1.133 175.891 174.900 -0.237 0.000 1.024 197 G CA 0.442 45.232 45.100 -0.516 0.000 0.755 197 G HN 2.111 nan 8.290 nan 0.000 0.507 198 G N -1.487 107.114 108.800 -0.331 0.000 2.755 198 G HA2 0.130 4.090 3.960 -0.000 0.000 0.686 198 G HA3 0.130 4.090 3.960 -0.000 0.000 0.686 198 G C -0.402 174.456 174.900 -0.070 0.000 1.427 198 G CA -0.183 44.841 45.100 -0.127 0.000 0.873 198 G HN 1.373 nan 8.290 nan 0.000 0.580 199 I N 2.656 123.221 120.570 -0.008 0.000 2.448 199 I HA 0.558 4.728 4.170 -0.000 0.000 0.281 199 I C 1.196 177.365 176.117 0.087 0.000 1.027 199 I CA 0.399 61.719 61.300 0.033 0.000 1.111 199 I CB 0.942 38.977 38.000 0.057 0.000 1.236 199 I HN 1.962 nan 8.210 nan 0.000 0.452 200 G N 4.842 113.672 108.800 0.049 0.000 2.614 200 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.303 200 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.303 200 G C 0.587 175.509 174.900 0.037 0.000 1.270 200 G CA 0.279 45.411 45.100 0.053 0.000 0.988 200 G HN 0.978 nan 8.290 nan 0.000 0.551 201 A N 0.321 123.169 122.820 0.047 0.000 2.840 201 A HA 0.592 4.912 4.320 -0.000 0.000 0.269 201 A C 2.065 179.668 177.584 0.032 0.000 1.439 201 A CA 1.449 53.495 52.037 0.016 0.000 1.083 201 A CB -0.774 18.233 19.000 0.012 0.000 1.019 201 A HN 2.039 nan 8.150 nan 0.000 0.607 202 S N 0.231 115.966 115.700 0.058 0.000 2.399 202 S HA -0.243 4.227 4.470 -0.000 0.000 0.231 202 S C 1.880 176.422 174.600 -0.098 0.000 1.022 202 S CA 1.486 59.732 58.200 0.076 0.000 0.983 202 S CB -0.278 62.957 63.200 0.057 0.000 0.803 202 S HN 0.679 nan 8.310 nan 0.000 0.480 203 K N 1.280 121.597 120.400 -0.138 0.000 2.002 203 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 203 K C 2.550 179.029 176.600 -0.201 0.000 1.048 203 K CA 1.439 57.605 56.287 -0.202 0.000 0.930 203 K CB -0.240 32.104 32.500 -0.261 0.000 0.714 203 K HN 0.302 nan 8.250 nan 0.000 0.438 204 R N 1.243 121.663 120.500 -0.134 0.000 2.083 204 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 204 R C 2.340 178.597 176.300 -0.073 0.000 1.137 204 R CA 1.528 57.574 56.100 -0.090 0.000 0.951 204 R CB -0.732 29.536 30.300 -0.054 0.000 0.851 204 R HN 0.378 nan 8.270 nan 0.000 0.434 205 L N -0.390 120.808 121.223 -0.043 0.000 1.989 205 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 205 L C 1.955 178.780 176.870 -0.074 0.000 1.071 205 L CA 1.696 56.530 54.840 -0.009 0.000 0.749 205 L CB -0.292 41.814 42.059 0.078 0.000 0.890 205 L HN 0.125 nan 8.230 nan 0.000 0.431 206 V N -0.181 119.628 119.914 -0.175 0.000 2.427 206 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 206 V C 2.360 178.154 176.094 -0.500 0.000 1.051 206 V CA 1.901 63.971 62.300 -0.383 0.000 1.048 206 V CB -0.610 30.863 31.823 -0.584 0.000 0.666 206 V HN 0.483 nan 8.190 nan 0.000 0.456 207 E N 0.087 120.038 120.200 -0.414 0.000 2.085 207 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 207 E C 1.992 178.568 176.600 -0.039 0.000 0.994 207 E CA 1.575 57.805 56.400 -0.284 0.000 0.801 207 E CB -0.190 29.396 29.700 -0.191 0.000 0.743 207 E HN 0.594 nan 8.360 nan 0.000 0.453 208 D N 0.591 120.971 120.400 -0.034 0.000 2.117 208 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 208 D C 2.003 178.328 176.300 0.042 0.000 0.987 208 D CA 0.593 54.607 54.000 0.024 0.000 0.829 208 D CB -0.240 40.569 40.800 0.014 0.000 0.961 208 D HN 0.056 nan 8.370 nan 0.000 0.460 209 L N 0.153 121.381 121.223 0.010 0.000 2.042 209 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 209 L C 2.012 178.967 176.870 0.141 0.000 1.076 209 L CA 1.477 56.332 54.840 0.025 0.000 0.749 209 L CB -0.595 41.430 42.059 -0.057 0.000 0.893 209 L HN -0.118 nan 8.230 nan 0.000 0.432 210 F N -0.171 119.713 119.950 -0.110 0.000 2.163 210 F HA -0.019 4.508 4.527 -0.000 0.000 0.297 210 F C 2.544 178.357 175.800 0.021 0.000 1.094 210 F CA 0.748 58.712 58.000 -0.060 0.000 1.290 210 F CB -1.485 37.500 39.000 -0.024 0.000 1.017 210 F HN 0.191 nan 8.300 nan 0.000 0.483 211 A N 0.482 123.457 122.820 0.258 0.000 1.902 211 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 211 A C 2.140 179.777 177.584 0.088 0.000 1.181 211 A CA 1.862 54.002 52.037 0.171 0.000 0.623 211 A CB -0.928 18.169 19.000 0.161 0.000 0.818 211 A HN 0.547 nan 8.150 nan 0.000 0.443 212 E N -0.522 119.717 120.200 0.066 0.000 2.274 212 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 212 E C 1.440 178.042 176.600 0.004 0.000 0.996 212 E CA 0.788 57.212 56.400 0.039 0.000 0.840 212 E CB -0.172 29.553 29.700 0.042 0.000 0.772 212 E HN 0.599 nan 8.360 nan 0.000 0.491 213 R N 0.430 120.889 120.500 -0.069 0.000 2.468 213 R HA 0.126 4.466 4.340 -0.000 0.000 0.280 213 R C -0.199 175.948 176.300 -0.255 0.000 0.963 213 R CA 0.196 56.143 56.100 -0.255 0.000 1.083 213 R CB -0.082 29.893 30.300 -0.542 0.000 1.200 213 R HN 0.113 nan 8.270 nan 0.000 0.541 214 N N 1.202 119.853 118.700 -0.082 0.000 2.738 214 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 214 N C -1.230 174.235 175.510 -0.075 0.000 1.047 214 N CA 0.390 53.423 53.050 -0.028 0.000 0.707 214 N CB -0.772 37.734 38.487 0.031 0.000 0.937 214 N HN 0.263 nan 8.380 nan 0.000 0.545 215 I N 0.544 121.024 120.570 -0.150 0.000 2.328 215 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 215 I C 0.183 176.309 176.117 0.015 0.000 1.012 215 I CA -0.825 60.333 61.300 -0.236 0.000 1.195 215 I CB 0.868 38.398 38.000 -0.784 0.000 1.350 215 I HN 0.125 nan 8.210 nan 0.000 0.464 216 D N 7.108 127.544 120.400 0.060 0.000 2.362 216 D HA 0.226 4.866 4.640 -0.000 0.000 0.242 216 D C -0.722 175.745 176.300 0.278 0.000 1.132 216 D CA 0.382 54.439 54.000 0.095 0.000 0.907 216 D CB 1.078 41.887 40.800 0.015 0.000 1.195 216 D HN 0.481 nan 8.370 nan 0.000 0.429 217 W N 0.303 121.685 121.300 0.136 0.000 3.217 217 W HA 0.609 5.269 4.660 -0.000 0.000 0.323 217 W C -1.854 174.718 176.519 0.087 0.000 1.216 217 W CA -1.006 56.452 57.345 0.189 0.000 1.194 217 W CB 0.265 29.929 29.460 0.339 0.000 1.397 217 W HN 0.111 nan 8.180 nan 0.000 0.537 218 I N 2.781 123.545 120.570 0.324 0.000 2.468 218 I HA 0.609 4.779 4.170 -0.000 0.000 0.285 218 I C -0.032 176.215 176.117 0.217 0.000 1.039 218 I CA -0.692 60.681 61.300 0.120 0.000 1.074 218 I CB 1.603 39.493 38.000 -0.184 0.000 1.228 218 I HN 0.581 nan 8.210 nan 0.000 0.436 219 A N 3.985 126.982 122.820 0.296 0.000 2.346 219 A HA 0.732 5.052 4.320 -0.000 0.000 0.313 219 A C 0.483 178.129 177.584 0.103 0.000 1.140 219 A CA -0.475 51.681 52.037 0.197 0.000 0.826 219 A CB 0.986 20.125 19.000 0.232 0.000 1.332 219 A HN 0.779 nan 8.150 nan 0.000 0.457 220 N N -2.020 116.700 118.700 0.033 0.000 2.776 220 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 220 N C -0.444 175.094 175.510 0.048 0.000 1.111 220 N CA 1.246 54.307 53.050 0.018 0.000 0.711 220 N CB -1.616 36.895 38.487 0.041 0.000 1.065 220 N HN 1.684 nan 8.380 nan 0.000 0.556 221 V N -3.906 116.037 119.914 0.048 0.000 3.102 221 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 221 V C -0.090 176.056 176.094 0.087 0.000 1.135 221 V CA -0.580 61.778 62.300 0.097 0.000 1.022 221 V CB 2.188 34.088 31.823 0.128 0.000 1.056 221 V HN 0.294 nan 8.190 nan 0.000 0.436 222 A N 2.168 125.065 122.820 0.128 0.000 2.258 222 A HA 0.751 5.071 4.320 -0.000 0.000 0.316 222 A C -0.349 177.304 177.584 0.114 0.000 1.279 222 A CA -0.606 51.486 52.037 0.091 0.000 0.876 222 A CB 0.859 19.895 19.000 0.060 0.000 1.170 222 A HN 1.283 nan 8.150 nan 0.000 0.520 223 V N 4.587 124.537 119.914 0.061 0.000 2.479 223 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 223 V C 0.826 176.891 176.094 -0.047 0.000 1.031 223 V CA 0.307 62.610 62.300 0.004 0.000 1.038 223 V CB 0.734 32.471 31.823 -0.142 0.000 0.981 223 V HN 0.948 nan 8.190 nan 0.000 0.478 224 K N 3.353 123.733 120.400 -0.034 0.000 2.335 224 K HA 0.479 4.799 4.320 -0.000 0.000 0.195 224 K C 0.383 176.936 176.600 -0.079 0.000 1.058 224 K CA 0.730 56.988 56.287 -0.047 0.000 0.988 224 K CB 1.131 33.614 32.500 -0.029 0.000 0.880 224 K HN 0.713 nan 8.250 nan 0.000 0.513 225 A N 1.248 124.005 122.820 -0.104 0.000 2.577 225 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 225 A C -1.371 176.122 177.584 -0.152 0.000 1.060 225 A CA -0.716 51.253 52.037 -0.113 0.000 0.697 225 A CB 1.181 20.134 19.000 -0.078 0.000 1.281 225 A HN 0.034 nan 8.150 nan 0.000 0.402 226 I N 2.512 122.985 120.570 -0.162 0.000 2.411 226 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 226 I C -0.261 175.791 176.117 -0.108 0.000 1.012 226 I CA -0.353 60.847 61.300 -0.167 0.000 1.119 226 I CB 1.287 39.152 38.000 -0.225 0.000 1.261 226 I HN 0.675 nan 8.210 nan 0.000 0.448 227 E N 6.897 127.051 120.200 -0.077 0.000 2.267 227 E HA 0.353 4.703 4.350 -0.000 0.000 0.258 227 E C -1.773 174.797 176.600 -0.049 0.000 1.074 227 E CA -1.635 54.731 56.400 -0.057 0.000 0.915 227 E CB 1.009 30.685 29.700 -0.040 0.000 1.186 227 E HN 0.269 nan 8.360 nan 0.000 0.439 228 P HA -0.100 nan 4.420 nan 0.000 0.226 228 P C 0.323 177.614 177.300 -0.015 0.000 1.153 228 P CA 1.236 64.318 63.100 -0.031 0.000 0.777 228 P CB 0.233 31.917 31.700 -0.026 0.000 0.794 229 D N -2.017 118.377 120.400 -0.010 0.000 2.525 229 D HA 0.065 4.705 4.640 -0.000 0.000 0.231 229 D C 0.352 176.659 176.300 0.012 0.000 1.216 229 D CA 0.058 54.061 54.000 0.004 0.000 0.813 229 D CB 0.284 41.086 40.800 0.002 0.000 1.108 229 D HN 0.233 nan 8.370 nan 0.000 0.524 230 K N -0.957 119.447 120.400 0.006 0.000 2.607 230 K HA 0.579 4.899 4.320 -0.000 0.000 0.287 230 K C -1.938 174.669 176.600 0.011 0.000 0.996 230 K CA -0.954 55.344 56.287 0.019 0.000 0.876 230 K CB 1.848 34.355 32.500 0.012 0.000 1.496 230 K HN -0.173 nan 8.250 nan 0.000 0.415 231 V N 2.110 122.050 119.914 0.044 0.000 2.531 231 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 231 V C -0.641 175.502 176.094 0.082 0.000 1.034 231 V CA -0.731 61.592 62.300 0.037 0.000 0.865 231 V CB 1.428 33.307 31.823 0.093 0.000 0.995 231 V HN 0.622 nan 8.190 nan 0.000 0.424 232 I N 6.204 126.789 120.570 0.026 0.000 2.354 232 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 232 I C -0.650 175.518 176.117 0.085 0.000 0.989 232 I CA -0.557 60.750 61.300 0.011 0.000 1.188 232 I CB 1.237 39.209 38.000 -0.048 0.000 1.342 232 I HN 0.764 nan 8.210 nan 0.000 0.457 233 Y N 3.139 123.446 120.300 0.013 0.000 2.609 233 Y HA 0.754 5.304 4.550 -0.000 0.000 0.342 233 Y C -1.040 174.892 175.900 0.054 0.000 1.058 233 Y CA -1.286 56.831 58.100 0.028 0.000 1.055 233 Y CB 1.278 39.772 38.460 0.057 0.000 1.292 233 Y HN 0.509 nan 8.280 nan 0.000 0.476 234 E N 1.598 121.918 120.200 0.200 0.000 2.234 234 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 234 E C -1.596 175.132 176.600 0.214 0.000 0.877 234 E CA -0.873 55.588 56.400 0.102 0.000 0.758 234 E CB 1.603 31.317 29.700 0.023 0.000 1.170 234 E HN 0.819 nan 8.360 nan 0.000 0.415 235 D N 2.771 123.294 120.400 0.206 0.000 2.529 235 D HA 0.102 4.742 4.640 -0.000 0.000 0.273 235 D C 0.995 177.362 176.300 0.112 0.000 1.197 235 D CA -0.485 53.639 54.000 0.207 0.000 1.070 235 D CB 0.540 41.504 40.800 0.273 0.000 1.134 235 D HN 0.455 nan 8.370 nan 0.000 0.590 236 L N -0.755 120.525 121.223 0.095 0.000 2.395 236 L HA 0.038 4.378 4.340 -0.000 0.000 0.218 236 L C 1.200 178.097 176.870 0.046 0.000 1.130 236 L CA 0.667 55.543 54.840 0.059 0.000 0.826 236 L CB -0.619 41.470 42.059 0.051 0.000 0.941 236 L HN 0.375 nan 8.230 nan 0.000 0.451 237 N N -0.297 118.435 118.700 0.054 0.000 2.461 237 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 237 N C 1.240 176.759 175.510 0.015 0.000 1.134 237 N CA 0.656 53.727 53.050 0.035 0.000 0.878 237 N CB 0.427 38.940 38.487 0.043 0.000 0.972 237 N HN 0.318 nan 8.380 nan 0.000 0.456 238 G N 0.168 108.975 108.800 0.013 0.000 2.176 238 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 238 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 238 G C -0.341 174.525 174.900 -0.057 0.000 0.979 238 G CA -0.433 44.658 45.100 -0.015 0.000 0.641 238 G HN 0.269 nan 8.290 nan 0.000 0.530 239 N N 1.118 119.775 118.700 -0.072 0.000 2.520 239 N HA 0.407 5.147 4.740 -0.000 0.000 0.273 239 N C -0.086 175.189 175.510 -0.392 0.000 1.155 239 N CA 0.501 53.421 53.050 -0.216 0.000 0.967 239 N CB 1.057 39.425 38.487 -0.199 0.000 1.092 239 N HN 0.168 nan 8.380 nan 0.000 0.457 240 T N 2.322 116.597 114.554 -0.465 0.000 2.795 240 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 240 T C -0.410 173.876 174.700 -0.691 0.000 0.980 240 T CA -0.338 61.488 62.100 -0.457 0.000 1.012 240 T CB 0.398 69.116 68.868 -0.249 0.000 0.936 240 T HN 0.424 nan 8.240 nan 0.000 0.457 241 H N 0.588 119.368 119.070 -0.482 0.000 2.834 241 H HA 0.633 5.189 4.556 -0.000 0.000 0.369 241 H C -0.200 174.842 175.328 -0.476 0.000 1.174 241 H CA -1.093 54.635 56.048 -0.533 0.000 1.165 241 H CB 1.571 30.862 29.762 -0.785 0.000 1.820 241 H HN 0.659 nan 8.280 nan 0.000 0.558 242 E N 0.446 120.586 120.200 -0.098 0.000 2.340 242 E HA 0.608 4.958 4.350 -0.000 0.000 0.273 242 E C -1.575 175.076 176.600 0.085 0.000 0.891 242 E CA -1.107 55.288 56.400 -0.008 0.000 0.757 242 E CB 2.866 32.556 29.700 -0.017 0.000 1.231 242 E HN 0.253 nan 8.360 nan 0.000 0.439 243 V N 2.717 122.715 119.914 0.140 0.000 2.638 243 V HA 0.447 4.567 4.120 -0.000 0.000 0.306 243 V C -2.512 173.641 176.094 0.099 0.000 1.052 243 V CA -2.223 60.161 62.300 0.141 0.000 0.885 243 V CB 2.260 34.207 31.823 0.208 0.000 0.999 243 V HN 0.679 nan 8.190 nan 0.000 0.424 244 P HA 0.477 nan 4.420 nan 0.000 0.272 244 P C -1.135 176.206 177.300 0.068 0.000 1.223 244 P CA -0.199 62.935 63.100 0.057 0.000 0.784 244 P CB 1.367 33.093 31.700 0.043 0.000 0.923 245 A N 1.847 124.703 122.820 0.060 0.000 2.491 245 A HA 0.339 4.659 4.320 -0.000 0.000 0.293 245 A C 0.552 178.175 177.584 0.065 0.000 1.047 245 A CA -0.590 51.492 52.037 0.074 0.000 0.735 245 A CB 1.248 20.296 19.000 0.081 0.000 1.281 245 A HN 0.517 nan 8.150 nan 0.000 0.398 246 K N 1.238 121.692 120.400 0.091 0.000 2.308 246 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 246 K C -0.602 176.096 176.600 0.163 0.000 1.049 246 K CA 0.727 57.072 56.287 0.098 0.000 0.991 246 K CB 0.215 32.768 32.500 0.088 0.000 0.836 246 K HN 0.621 nan 8.250 nan 0.000 0.500 247 F N 1.084 121.048 119.950 0.023 0.000 2.561 247 F HA 0.275 4.802 4.527 -0.000 0.000 0.313 247 F C -0.920 174.917 175.800 0.062 0.000 1.126 247 F CA -0.596 57.420 58.000 0.028 0.000 0.918 247 F CB 1.811 40.819 39.000 0.012 0.000 1.199 247 F HN -0.086 nan 8.300 nan 0.000 0.444 248 T N 4.345 118.492 114.554 -0.678 0.000 2.907 248 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 248 T C -1.142 173.197 174.700 -0.601 0.000 1.043 248 T CA -0.849 61.032 62.100 -0.364 0.000 1.003 248 T CB 1.932 70.815 68.868 0.024 0.000 1.084 248 T HN 0.659 nan 8.240 nan 0.000 0.483 249 M N 2.950 122.382 119.600 -0.280 0.000 2.122 249 M HA 0.513 4.993 4.480 -0.000 0.000 0.269 249 M C -2.428 173.667 176.300 -0.341 0.000 0.954 249 M CA -0.950 54.172 55.300 -0.298 0.000 0.998 249 M CB 0.765 33.148 32.600 -0.363 0.000 1.755 249 M HN 0.825 nan 8.290 nan 0.000 0.459 250 F N 3.645 123.473 119.950 -0.203 0.000 2.522 250 F HA 0.603 5.130 4.527 -0.000 0.000 0.324 250 F C 0.417 176.123 175.800 -0.157 0.000 1.077 250 F CA -0.741 57.156 58.000 -0.173 0.000 0.944 250 F CB 1.738 40.654 39.000 -0.140 0.000 1.175 250 F HN 0.365 nan 8.300 nan 0.000 0.468 251 M N 4.582 124.158 119.600 -0.041 0.000 2.185 251 M HA 0.267 4.747 4.480 -0.000 0.000 0.357 251 M C -2.397 173.820 176.300 -0.138 0.000 1.260 251 M CA -2.176 53.051 55.300 -0.122 0.000 1.124 251 M CB 0.318 32.776 32.600 -0.236 0.000 1.600 251 M HN 0.191 nan 8.290 nan 0.000 0.467 252 P HA 0.213 nan 4.420 nan 0.000 0.276 252 P C -0.513 176.550 177.300 -0.396 0.000 1.252 252 P CA -0.419 62.476 63.100 -0.341 0.000 0.802 252 P CB 0.522 31.810 31.700 -0.685 0.000 1.035 253 S N 0.226 115.726 115.700 -0.333 0.000 2.632 253 S HA 0.549 5.019 4.470 -0.000 0.000 0.267 253 S C -0.377 174.126 174.600 -0.162 0.000 1.276 253 S CA -0.394 57.583 58.200 -0.372 0.000 0.998 253 S CB -0.070 63.001 63.200 -0.215 0.000 0.953 253 S HN 0.191 nan 8.310 nan 0.000 0.547 254 F N 1.119 120.992 119.950 -0.129 0.000 2.450 254 F HA 0.567 5.094 4.527 -0.000 0.000 0.332 254 F C 0.585 176.344 175.800 -0.068 0.000 1.093 254 F CA -1.131 56.807 58.000 -0.103 0.000 1.003 254 F CB 1.540 40.492 39.000 -0.081 0.000 1.151 254 F HN 0.858 nan 8.300 nan 0.000 0.474 255 Q N 0.808 120.693 119.800 0.142 0.000 2.668 255 Q HA 0.836 5.176 4.340 -0.000 0.000 0.298 255 Q C -0.397 175.626 176.000 0.039 0.000 1.071 255 Q CA -1.358 54.488 55.803 0.071 0.000 0.789 255 Q CB 1.877 30.638 28.738 0.038 0.000 1.497 255 Q HN 0.730 nan 8.270 nan 0.000 0.460 256 G N 0.768 109.584 108.800 0.026 0.000 2.537 256 G HA2 0.511 4.471 3.960 -0.000 0.000 0.273 256 G HA3 0.511 4.471 3.960 -0.000 0.000 0.273 256 G C -2.373 172.529 174.900 0.003 0.000 1.189 256 G CA -1.093 44.014 45.100 0.011 0.000 0.881 256 G HN 0.556 nan 8.290 nan 0.000 0.535 257 P HA 0.251 nan 4.420 nan 0.000 0.278 257 P C 0.287 177.587 177.300 0.000 0.000 1.266 257 P CA -0.448 62.650 63.100 -0.004 0.000 0.807 257 P CB 1.566 33.260 31.700 -0.010 0.000 1.094 258 E N 0.041 120.242 120.200 0.002 0.000 2.274 258 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 258 E C 1.668 178.268 176.600 -0.000 0.000 0.996 258 E CA 0.607 57.008 56.400 0.002 0.000 0.840 258 E CB -0.696 29.006 29.700 0.004 0.000 0.772 258 E HN 0.162 nan 8.360 nan 0.000 0.491 259 V N 0.486 120.398 119.914 -0.003 0.000 2.515 259 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 259 V C 2.146 178.235 176.094 -0.008 0.000 1.058 259 V CA 1.065 63.362 62.300 -0.006 0.000 1.064 259 V CB -0.010 31.808 31.823 -0.007 0.000 0.675 259 V HN 0.031 nan 8.190 nan 0.000 0.461 260 V N 0.403 120.313 119.914 -0.007 0.000 2.323 260 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 260 V C 2.817 178.909 176.094 -0.004 0.000 1.041 260 V CA 1.783 64.079 62.300 -0.007 0.000 1.025 260 V CB -1.063 30.759 31.823 -0.001 0.000 0.656 260 V HN 0.613 nan 8.190 nan 0.000 0.451 261 A N 0.906 123.726 122.820 0.001 0.000 1.948 261 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 261 A C 2.517 180.102 177.584 0.002 0.000 1.177 261 A CA 2.390 54.429 52.037 0.004 0.000 0.636 261 A CB -0.804 18.199 19.000 0.005 0.000 0.815 261 A HN 0.712 nan 8.150 nan 0.000 0.449 262 S N -0.252 115.446 115.700 -0.003 0.000 2.442 262 S HA 0.139 4.609 4.470 -0.000 0.000 0.236 262 S C 1.767 176.360 174.600 -0.012 0.000 1.007 262 S CA 1.094 59.291 58.200 -0.005 0.000 0.965 262 S CB -0.460 62.736 63.200 -0.006 0.000 0.773 262 S HN 0.935 nan 8.310 nan 0.000 0.504 263 A N 1.044 123.852 122.820 -0.019 0.000 2.208 263 A HA 0.560 4.880 4.320 -0.000 0.000 0.209 263 A C 1.365 178.940 177.584 -0.015 0.000 1.161 263 A CA 0.522 52.534 52.037 -0.043 0.000 0.782 263 A CB -1.126 17.834 19.000 -0.067 0.000 0.816 263 A HN 1.630 nan 8.150 nan 0.000 0.477 264 G N 0.117 108.923 108.800 0.010 0.000 2.655 264 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.680 264 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.680 264 G C -0.065 174.862 174.900 0.044 0.000 1.302 264 G CA 0.126 45.246 45.100 0.033 0.000 0.872 264 G HN 0.664 nan 8.290 nan 0.000 0.540 265 D N -0.401 120.027 120.400 0.046 0.000 2.352 265 D HA 0.035 4.675 4.640 -0.000 0.000 0.232 265 D C 1.463 177.790 176.300 0.046 0.000 1.055 265 D CA 0.702 54.725 54.000 0.037 0.000 0.891 265 D CB 0.145 40.960 40.800 0.025 0.000 0.897 265 D HN 0.386 nan 8.370 nan 0.000 0.529 266 K N 0.042 120.491 120.400 0.081 0.000 2.361 266 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 266 K C 1.576 178.239 176.600 0.105 0.000 1.032 266 K CA 0.162 56.503 56.287 0.089 0.000 1.048 266 K CB 1.197 33.769 32.500 0.121 0.000 0.842 266 K HN 0.147 nan 8.250 nan 0.000 0.526 267 V N 0.315 120.288 119.914 0.099 0.000 3.151 267 V HA 0.225 4.345 4.120 -0.000 0.000 0.241 267 V C 0.716 176.829 176.094 0.032 0.000 1.173 267 V CA 0.259 62.600 62.300 0.069 0.000 1.154 267 V CB 0.385 32.236 31.823 0.046 0.000 0.898 267 V HN 0.069 nan 8.190 nan 0.000 0.473 268 A N 1.753 124.590 122.820 0.028 0.000 2.276 268 A HA 0.384 4.704 4.320 -0.000 0.000 0.300 268 A C 0.168 177.762 177.584 0.016 0.000 1.235 268 A CA -0.207 51.841 52.037 0.018 0.000 0.867 268 A CB -0.120 18.889 19.000 0.014 0.000 1.137 268 A HN 0.335 nan 8.150 nan 0.000 0.527 269 N N 3.371 122.078 118.700 0.012 0.000 2.440 269 N HA 0.043 4.783 4.740 -0.000 0.000 0.265 269 N C -1.719 173.797 175.510 0.010 0.000 1.239 269 N CA -1.167 51.889 53.050 0.009 0.000 0.909 269 N CB 1.100 39.592 38.487 0.008 0.000 1.066 269 N HN 0.246 nan 8.380 nan 0.000 0.474 270 P HA -0.103 nan 4.420 nan 0.000 0.218 270 P C 0.626 177.931 177.300 0.008 0.000 1.148 270 P CA 1.256 64.361 63.100 0.008 0.000 0.822 270 P CB 0.232 31.936 31.700 0.007 0.000 0.784 271 A N -0.188 122.637 122.820 0.008 0.000 1.975 271 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 271 A C 1.546 179.136 177.584 0.011 0.000 1.170 271 A CA 1.667 53.709 52.037 0.008 0.000 0.656 271 A CB -0.824 18.180 19.000 0.008 0.000 0.821 271 A HN 0.365 nan 8.150 nan 0.000 0.449 272 N N -3.476 115.233 118.700 0.014 0.000 2.082 272 N HA 0.091 4.831 4.740 -0.000 0.000 0.228 272 N C 0.217 175.740 175.510 0.021 0.000 1.341 272 N CA 0.365 53.426 53.050 0.019 0.000 0.873 272 N CB 0.074 38.576 38.487 0.025 0.000 1.137 272 N HN 0.273 nan 8.380 nan 0.000 0.505 273 K N -0.564 119.846 120.400 0.016 0.000 3.472 273 K HA -0.196 4.124 4.320 -0.000 0.000 0.315 273 K C -0.459 176.151 176.600 0.016 0.000 1.320 273 K CA 1.003 57.298 56.287 0.015 0.000 0.962 273 K CB -1.559 30.949 32.500 0.013 0.000 1.251 273 K HN 0.404 nan 8.250 nan 0.000 0.443 274 M N 0.875 120.487 119.600 0.021 0.000 2.202 274 M HA 0.135 4.615 4.480 -0.000 0.000 0.316 274 M C 0.717 177.028 176.300 0.018 0.000 1.138 274 M CA -0.368 54.946 55.300 0.023 0.000 1.151 274 M CB 0.858 33.479 32.600 0.035 0.000 1.422 274 M HN -0.182 nan 8.290 nan 0.000 0.471 275 V N 3.068 122.994 119.914 0.022 0.000 2.485 275 V HA 0.043 4.163 4.120 -0.000 0.000 0.287 275 V C 0.267 176.361 176.094 -0.000 0.000 1.022 275 V CA 0.032 62.343 62.300 0.017 0.000 1.067 275 V CB -0.306 31.537 31.823 0.033 0.000 0.967 275 V HN 0.553 nan 8.190 nan 0.000 0.479 276 I N 6.603 127.169 120.570 -0.007 0.000 2.505 276 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 276 I C 0.158 176.239 176.117 -0.060 0.000 1.104 276 I CA 0.346 61.627 61.300 -0.031 0.000 1.387 276 I CB 0.591 38.581 38.000 -0.016 0.000 1.404 276 I HN 0.572 nan 8.210 nan 0.000 0.528 277 V N 2.965 122.807 119.914 -0.120 0.000 3.102 277 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 277 V C -0.492 175.471 176.094 -0.218 0.000 1.135 277 V CA -0.936 61.253 62.300 -0.185 0.000 1.022 277 V CB 1.858 33.508 31.823 -0.290 0.000 1.056 277 V HN 0.779 nan 8.190 nan 0.000 0.436 278 N N 1.555 120.143 118.700 -0.188 0.000 2.681 278 N HA 0.410 5.150 4.740 -0.000 0.000 0.311 278 N C 0.740 176.152 175.510 -0.163 0.000 1.303 278 N CA -0.597 52.367 53.050 -0.142 0.000 0.926 278 N CB 0.253 38.699 38.487 -0.069 0.000 1.136 278 N HN 0.580 nan 8.380 nan 0.000 0.592 279 R N -1.036 119.437 120.500 -0.046 0.000 2.139 279 R HA -0.010 4.330 4.340 -0.000 0.000 0.243 279 R C 0.820 177.235 176.300 0.192 0.000 1.145 279 R CA 1.714 57.843 56.100 0.048 0.000 0.976 279 R CB -0.697 29.641 30.300 0.064 0.000 0.866 279 R HN 0.652 nan 8.270 nan 0.000 0.449 280 c N -0.765 117.946 118.600 0.185 0.000 2.693 280 c HA 0.302 4.872 4.570 -0.000 0.000 0.286 280 c C -0.298 174.072 174.090 0.467 0.000 1.277 280 c CA -0.743 55.774 56.329 0.312 0.000 1.705 280 c CB -1.374 41.279 42.510 0.239 0.000 1.879 280 c HN 0.570 nan 8.230 nan 0.000 0.607 281 F N 0.957 121.000 119.950 0.154 0.000 3.071 281 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 281 F C 0.428 176.341 175.800 0.190 0.000 0.919 281 F CA 1.197 59.299 58.000 0.171 0.000 1.050 281 F CB -1.524 37.587 39.000 0.185 0.000 1.040 281 F HN 0.500 nan 8.300 nan 0.000 0.692 282 Q N 0.471 120.299 119.800 0.046 0.000 2.347 282 Q HA 0.416 4.756 4.340 -0.000 0.000 0.271 282 Q C -0.261 175.606 176.000 -0.221 0.000 1.064 282 Q CA -1.095 54.524 55.803 -0.307 0.000 0.800 282 Q CB 1.713 30.210 28.738 -0.402 0.000 1.304 282 Q HN 0.215 nan 8.270 nan 0.000 0.438 283 N N 3.973 122.535 118.700 -0.231 0.000 2.447 283 N HA 0.055 4.795 4.740 -0.000 0.000 0.263 283 N C -1.957 173.493 175.510 -0.099 0.000 1.226 283 N CA -0.908 52.080 53.050 -0.103 0.000 0.906 283 N CB 1.082 39.561 38.487 -0.012 0.000 1.060 283 N HN 0.399 nan 8.380 nan 0.000 0.468 284 P HA -0.065 nan 4.420 nan 0.000 0.220 284 P C 0.396 177.641 177.300 -0.092 0.000 1.148 284 P CA 1.242 64.297 63.100 -0.075 0.000 0.803 284 P CB 0.351 32.014 31.700 -0.062 0.000 0.782 285 T N -2.659 111.832 114.554 -0.106 0.000 2.988 285 T HA 0.051 4.401 4.350 -0.000 0.000 0.240 285 T C 0.207 174.705 174.700 -0.338 0.000 1.014 285 T CA 0.696 62.652 62.100 -0.239 0.000 1.155 285 T CB -0.486 68.197 68.868 -0.309 0.000 0.872 285 T HN -0.040 nan 8.240 nan 0.000 0.440 286 Y N 2.399 122.674 120.300 -0.041 0.000 2.676 286 Y HA 0.340 4.890 4.550 -0.000 0.000 0.338 286 Y C 1.231 177.090 175.900 -0.069 0.000 1.057 286 Y CA -0.881 57.201 58.100 -0.030 0.000 1.314 286 Y CB 0.600 39.060 38.460 0.000 0.000 1.164 286 Y HN -0.172 nan 8.280 nan 0.000 0.509 287 K N 1.521 121.937 120.400 0.027 0.000 2.515 287 K HA -0.088 4.232 4.320 -0.000 0.000 0.196 287 K C 0.797 177.392 176.600 -0.008 0.000 1.038 287 K CA 0.518 56.782 56.287 -0.038 0.000 0.967 287 K CB -0.013 32.488 32.500 0.002 0.000 0.780 287 K HN 0.718 nan 8.250 nan 0.000 0.483 288 N N 0.236 118.998 118.700 0.102 0.000 2.230 288 N HA 0.014 4.754 4.740 -0.000 0.000 0.202 288 N C 0.146 175.827 175.510 0.286 0.000 1.119 288 N CA -0.080 53.125 53.050 0.258 0.000 0.851 288 N CB 0.191 38.702 38.487 0.039 0.000 0.990 288 N HN 0.055 nan 8.380 nan 0.000 0.497 289 I N 0.982 121.586 120.570 0.057 0.000 2.354 289 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 289 I C -0.888 175.144 176.117 -0.143 0.000 0.989 289 I CA -0.771 60.550 61.300 0.036 0.000 1.188 289 I CB 0.787 38.798 38.000 0.019 0.000 1.342 289 I HN -0.226 nan 8.210 nan 0.000 0.457 290 F N 2.965 122.961 119.950 0.077 0.000 2.561 290 F HA 0.704 5.231 4.527 -0.000 0.000 0.321 290 F C 0.650 176.500 175.800 0.083 0.000 1.065 290 F CA -0.735 57.325 58.000 0.101 0.000 0.934 290 F CB 2.110 41.177 39.000 0.112 0.000 1.215 290 F HN 0.339 nan 8.300 nan 0.000 0.471 291 G N 0.670 109.655 108.800 0.308 0.000 2.452 291 G HA2 0.586 4.546 3.960 -0.000 0.000 0.324 291 G HA3 0.586 4.546 3.960 -0.000 0.000 0.324 291 G C -2.033 173.057 174.900 0.317 0.000 1.214 291 G CA -0.893 44.354 45.100 0.245 0.000 0.947 291 G HN 0.656 nan 8.290 nan 0.000 0.478 292 V N 2.261 122.292 119.914 0.195 0.000 2.686 292 V HA 0.896 5.016 4.120 -0.000 0.000 0.306 292 V C 0.502 176.648 176.094 0.088 0.000 1.065 292 V CA 1.225 63.601 62.300 0.126 0.000 0.894 292 V CB 1.133 32.985 31.823 0.049 0.000 1.004 292 V HN 2.378 nan 8.190 nan 0.000 0.424 293 G N 4.614 113.459 108.800 0.075 0.000 2.451 293 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.208 293 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.208 293 G C 0.411 175.353 174.900 0.070 0.000 1.248 293 G CA -0.043 45.085 45.100 0.047 0.000 0.989 293 G HN 1.419 nan 8.290 nan 0.000 0.559 294 V N 0.297 120.225 119.914 0.024 0.000 2.594 294 V HA -0.106 4.014 4.120 -0.000 0.000 0.253 294 V C 2.927 179.040 176.094 0.032 0.000 1.069 294 V CA 2.232 64.544 62.300 0.020 0.000 1.082 294 V CB -0.241 31.529 31.823 -0.088 0.000 0.680 294 V HN 1.015 nan 8.190 nan 0.000 0.469 295 V N 0.866 120.793 119.914 0.022 0.000 3.141 295 V HA -0.062 4.058 4.120 -0.000 0.000 0.265 295 V C 1.457 177.587 176.094 0.060 0.000 1.126 295 V CA 1.435 63.751 62.300 0.026 0.000 1.141 295 V CB -0.628 31.203 31.823 0.014 0.000 0.743 295 V HN 0.806 nan 8.190 nan 0.000 0.492 296 T N 0.144 114.760 114.554 0.103 0.000 2.907 296 T HA 0.556 4.906 4.350 -0.000 0.000 0.298 296 T C 0.019 174.763 174.700 0.073 0.000 1.017 296 T CA -0.033 62.134 62.100 0.111 0.000 1.118 296 T CB 1.424 70.432 68.868 0.234 0.000 0.948 296 T HN 0.488 nan 8.240 nan 0.000 0.531 297 A N 4.219 127.053 122.820 0.022 0.000 2.343 297 A HA 0.598 4.918 4.320 -0.000 0.000 0.305 297 A C 0.090 177.665 177.584 -0.014 0.000 1.308 297 A CA -0.811 51.231 52.037 0.010 0.000 0.949 297 A CB -0.570 18.428 19.000 -0.004 0.000 1.148 297 A HN 0.891 nan 8.150 nan 0.000 0.545 298 I N 4.129 124.712 120.570 0.021 0.000 2.436 298 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 298 I C -2.262 173.871 176.117 0.027 0.000 1.010 298 I CA -2.182 59.130 61.300 0.019 0.000 1.098 298 I CB 2.194 40.237 38.000 0.072 0.000 1.266 298 I HN 0.421 nan 8.210 nan 0.000 0.434 299 P HA 0.134 nan 4.420 nan 0.000 0.268 299 P C -2.378 174.941 177.300 0.032 0.000 1.204 299 P CA -0.770 62.341 63.100 0.018 0.000 0.768 299 P CB -0.324 31.381 31.700 0.009 0.000 0.842 300 P HA 0.004 nan 4.420 nan 0.000 0.264 300 P C 0.830 178.154 177.300 0.041 0.000 1.179 300 P CA 0.352 63.481 63.100 0.047 0.000 0.763 300 P CB 0.642 32.370 31.700 0.047 0.000 0.806 301 I N 0.465 121.061 120.570 0.043 0.000 2.394 301 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 301 I C 1.387 177.525 176.117 0.034 0.000 1.136 301 I CA 1.461 62.778 61.300 0.027 0.000 1.425 301 I CB 0.057 38.060 38.000 0.004 0.000 1.079 301 I HN 0.470 nan 8.210 nan 0.000 0.425 302 E N 0.758 120.992 120.200 0.057 0.000 2.304 302 E HA 0.168 4.518 4.350 -0.000 0.000 0.277 302 E C -0.886 175.747 176.600 0.055 0.000 0.898 302 E CA -0.706 55.733 56.400 0.065 0.000 0.764 302 E CB 1.422 31.189 29.700 0.112 0.000 1.216 302 E HN -0.108 nan 8.360 nan 0.000 0.419 303 K N 3.359 123.780 120.400 0.034 0.000 2.292 303 K HA 0.155 4.475 4.320 -0.000 0.000 0.290 303 K C -0.368 176.234 176.600 0.003 0.000 1.083 303 K CA -0.065 56.233 56.287 0.019 0.000 0.918 303 K CB 0.338 32.847 32.500 0.016 0.000 1.089 303 K HN 0.543 nan 8.250 nan 0.000 0.473 304 T N 1.808 116.350 114.554 -0.020 0.000 2.922 304 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 304 T C -1.688 172.986 174.700 -0.044 0.000 1.005 304 T CA -1.821 60.239 62.100 -0.067 0.000 1.061 304 T CB 1.244 70.010 68.868 -0.169 0.000 1.007 304 T HN 0.318 nan 8.240 nan 0.000 0.502 305 P HA 0.030 nan 4.420 nan 0.000 0.215 305 P C 0.222 177.513 177.300 -0.015 0.000 1.157 305 P CA 0.869 63.957 63.100 -0.020 0.000 0.874 305 P CB 0.005 31.697 31.700 -0.014 0.000 0.790 306 I N -0.007 120.547 120.570 -0.027 0.000 2.315 306 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 306 I C -2.440 173.668 176.117 -0.015 0.000 1.006 306 I CA -3.694 57.599 61.300 -0.011 0.000 1.265 306 I CB 0.533 38.532 38.000 -0.001 0.000 1.387 306 I HN -0.222 nan 8.210 nan 0.000 0.475 307 P HA 0.085 nan 4.420 nan 0.000 0.264 307 P C -0.164 177.157 177.300 0.036 0.000 1.193 307 P CA 0.384 63.489 63.100 0.010 0.000 0.763 307 P CB 0.396 32.101 31.700 0.008 0.000 0.810 308 T N 0.168 114.754 114.554 0.054 0.000 2.883 308 T HA 0.814 5.164 4.350 -0.000 0.000 0.296 308 T C -0.152 174.619 174.700 0.118 0.000 1.117 308 T CA -0.889 61.295 62.100 0.140 0.000 1.006 308 T CB 2.094 71.079 68.868 0.195 0.000 1.191 308 T HN 0.347 nan 8.240 nan 0.000 0.508 309 G N -0.160 108.725 108.800 0.141 0.000 2.816 309 G HA2 0.620 4.580 3.960 -0.000 0.000 0.288 309 G HA3 0.620 4.580 3.960 -0.000 0.000 0.288 309 G C -1.053 173.931 174.900 0.140 0.000 1.334 309 G CA -0.941 44.221 45.100 0.102 0.000 0.978 309 G HN 0.873 nan 8.290 nan 0.000 0.493 310 V N 2.329 122.305 119.914 0.104 0.000 2.498 310 V HA 0.337 4.457 4.120 -0.000 0.000 0.279 310 V C -1.635 174.521 176.094 0.102 0.000 1.048 310 V CA -1.138 61.223 62.300 0.102 0.000 0.967 310 V CB 1.243 33.113 31.823 0.078 0.000 0.988 310 V HN 0.618 nan 8.190 nan 0.000 0.473 311 P HA 0.324 nan 4.420 nan 0.000 0.275 311 P C -1.105 176.238 177.300 0.072 0.000 1.228 311 P CA -0.717 62.436 63.100 0.088 0.000 0.786 311 P CB 0.960 32.703 31.700 0.071 0.000 0.927 312 K N 1.259 121.706 120.400 0.078 0.000 2.404 312 K HA 0.342 4.662 4.320 -0.000 0.000 0.257 312 K C 0.480 177.089 176.600 0.016 0.000 1.026 312 K CA -0.342 55.977 56.287 0.053 0.000 0.951 312 K CB 0.451 32.993 32.500 0.071 0.000 1.203 312 K HN 0.464 nan 8.250 nan 0.000 0.446 313 T N -1.630 112.916 114.554 -0.013 0.000 2.847 313 T HA 0.293 4.643 4.350 -0.000 0.000 0.279 313 T C 1.549 176.222 174.700 -0.045 0.000 0.984 313 T CA -0.375 61.699 62.100 -0.045 0.000 0.988 313 T CB 1.454 70.278 68.868 -0.073 0.000 1.040 313 T HN 0.442 nan 8.240 nan 0.000 0.528 314 G N 0.122 108.885 108.800 -0.062 0.000 2.476 314 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 314 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 314 G C 1.435 176.336 174.900 0.001 0.000 1.164 314 G CA 1.166 46.241 45.100 -0.042 0.000 0.768 314 G HN 0.806 nan 8.290 nan 0.000 0.560 315 M N -0.320 119.272 119.600 -0.015 0.000 2.132 315 M HA 0.055 4.535 4.480 -0.000 0.000 0.263 315 M C 2.644 178.942 176.300 -0.003 0.000 1.065 315 M CA 1.363 56.666 55.300 0.006 0.000 1.122 315 M CB -0.143 32.450 32.600 -0.011 0.000 1.365 315 M HN 0.259 nan 8.290 nan 0.000 0.411 316 M N 0.130 119.715 119.600 -0.025 0.000 2.082 316 M HA -0.264 4.216 4.480 -0.000 0.000 0.258 316 M C 1.979 178.236 176.300 -0.072 0.000 1.069 316 M CA 1.888 57.162 55.300 -0.043 0.000 1.102 316 M CB -0.593 31.988 32.600 -0.031 0.000 1.336 316 M HN 0.335 nan 8.290 nan 0.000 0.404 317 I N -0.438 120.104 120.570 -0.047 0.000 2.315 317 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 317 I C 2.158 178.253 176.117 -0.037 0.000 1.117 317 I CA 1.251 62.520 61.300 -0.052 0.000 1.404 317 I CB -0.446 37.544 38.000 -0.016 0.000 1.071 317 I HN 0.337 nan 8.210 nan 0.000 0.419 318 E N 0.531 120.737 120.200 0.011 0.000 2.106 318 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 318 E C 2.207 178.805 176.600 -0.004 0.000 0.984 318 E CA 1.044 57.469 56.400 0.041 0.000 0.806 318 E CB -0.036 29.732 29.700 0.113 0.000 0.750 318 E HN 0.560 nan 8.360 nan 0.000 0.458 319 Q N -0.141 119.641 119.800 -0.029 0.000 2.172 319 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 319 Q C 2.127 178.060 176.000 -0.113 0.000 0.964 319 Q CA 0.945 56.719 55.803 -0.048 0.000 0.855 319 Q CB -0.003 28.712 28.738 -0.038 0.000 0.918 319 Q HN 0.331 nan 8.270 nan 0.000 0.444 320 M N 0.144 119.620 119.600 -0.207 0.000 2.086 320 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 320 M C 2.408 178.609 176.300 -0.165 0.000 1.067 320 M CA 1.547 56.641 55.300 -0.344 0.000 1.116 320 M CB -0.371 31.936 32.600 -0.489 0.000 1.348 320 M HN 0.250 nan 8.290 nan 0.000 0.407 321 A N 0.371 123.130 122.820 -0.101 0.000 1.908 321 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 321 A C 2.141 179.690 177.584 -0.059 0.000 1.181 321 A CA 1.809 53.806 52.037 -0.067 0.000 0.627 321 A CB -0.665 18.308 19.000 -0.045 0.000 0.818 321 A HN 0.478 nan 8.150 nan 0.000 0.445 322 M N -0.700 118.880 119.600 -0.033 0.000 2.086 322 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 322 M C 2.612 178.951 176.300 0.064 0.000 1.067 322 M CA 1.450 56.761 55.300 0.019 0.000 1.116 322 M CB -0.548 32.068 32.600 0.027 0.000 1.348 322 M HN 0.487 nan 8.290 nan 0.000 0.407 323 A N 0.200 123.033 122.820 0.022 0.000 1.851 323 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 323 A C 2.253 179.887 177.584 0.083 0.000 1.195 323 A CA 1.996 54.082 52.037 0.082 0.000 0.622 323 A CB -1.199 17.857 19.000 0.094 0.000 0.831 323 A HN 0.286 nan 8.150 nan 0.000 0.444 324 V N -0.116 119.800 119.914 0.003 0.000 2.332 324 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 324 V C 3.052 178.956 176.094 -0.316 0.000 1.055 324 V CA 2.171 64.373 62.300 -0.162 0.000 1.038 324 V CB -1.267 30.486 31.823 -0.117 0.000 0.651 324 V HN 0.655 nan 8.190 nan 0.000 0.450 325 A N -1.381 121.316 122.820 -0.205 0.000 1.898 325 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 325 A C 2.114 179.546 177.584 -0.254 0.000 1.181 325 A CA 1.635 53.521 52.037 -0.251 0.000 0.620 325 A CB -0.753 18.110 19.000 -0.228 0.000 0.819 325 A HN 0.670 nan 8.150 nan 0.000 0.442 326 H N -0.204 118.780 119.070 -0.143 0.000 2.423 326 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 326 H C 1.824 177.155 175.328 0.005 0.000 1.075 326 H CA 1.564 57.562 56.048 -0.083 0.000 1.342 326 H CB -0.166 29.491 29.762 -0.176 0.000 1.395 326 H HN 0.658 nan 8.280 nan 0.000 0.530 327 N N 0.217 118.973 118.700 0.093 0.000 2.216 327 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 327 N C 1.919 177.387 175.510 -0.070 0.000 1.017 327 N CA 0.519 53.622 53.050 0.089 0.000 0.861 327 N CB 0.195 38.786 38.487 0.173 0.000 0.986 327 N HN 0.196 nan 8.380 nan 0.000 0.428 328 I N 0.518 120.870 120.570 -0.364 0.000 2.202 328 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 328 I C 2.075 177.972 176.117 -0.366 0.000 1.091 328 I CA 0.801 61.777 61.300 -0.541 0.000 1.368 328 I CB -0.176 37.386 38.000 -0.730 0.000 1.058 328 I HN -0.030 nan 8.210 nan 0.000 0.410 329 V N 1.257 121.030 119.914 -0.234 0.000 2.407 329 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 329 V C 2.088 178.161 176.094 -0.036 0.000 1.055 329 V CA 1.877 64.096 62.300 -0.134 0.000 1.049 329 V CB -0.802 30.939 31.823 -0.137 0.000 0.662 329 V HN 0.440 nan 8.190 nan 0.000 0.455 330 N N 0.028 118.742 118.700 0.023 0.000 2.244 330 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 330 N C 1.605 177.162 175.510 0.079 0.000 1.016 330 N CA 1.510 54.609 53.050 0.082 0.000 0.866 330 N CB -0.358 38.217 38.487 0.146 0.000 0.980 330 N HN 0.591 nan 8.380 nan 0.000 0.430 331 D N 0.309 120.754 120.400 0.074 0.000 2.117 331 D HA 0.038 4.678 4.640 -0.000 0.000 0.198 331 D C 1.918 178.305 176.300 0.144 0.000 0.982 331 D CA 0.623 54.706 54.000 0.138 0.000 0.828 331 D CB 0.031 40.969 40.800 0.230 0.000 0.967 331 D HN 0.156 nan 8.370 nan 0.000 0.464 332 I N -0.014 120.607 120.570 0.086 0.000 2.208 332 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 332 I C 1.962 178.133 176.117 0.091 0.000 1.097 332 I CA 1.067 62.437 61.300 0.116 0.000 1.363 332 I CB -0.161 37.871 38.000 0.052 0.000 1.051 332 I HN -0.020 nan 8.210 nan 0.000 0.413 333 R N 0.667 121.206 120.500 0.064 0.000 2.334 333 R HA 0.089 4.429 4.340 -0.000 0.000 0.220 333 R C 0.090 176.427 176.300 0.063 0.000 0.917 333 R CA -0.033 56.102 56.100 0.058 0.000 1.073 333 R CB -0.042 30.285 30.300 0.046 0.000 1.056 333 R HN 0.257 nan 8.270 nan 0.000 0.506 334 N N 1.585 120.330 118.700 0.075 0.000 2.735 334 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 334 N C -1.011 174.536 175.510 0.061 0.000 1.083 334 N CA 0.759 53.852 53.050 0.071 0.000 0.703 334 N CB -1.208 37.316 38.487 0.062 0.000 1.005 334 N HN 0.316 nan 8.380 nan 0.000 0.550 335 N N 1.135 119.875 118.700 0.067 0.000 2.434 335 N HA 0.233 4.973 4.740 -0.000 0.000 0.272 335 N C -1.407 174.140 175.510 0.062 0.000 1.040 335 N CA -1.614 51.474 53.050 0.064 0.000 0.956 335 N CB 1.097 39.632 38.487 0.079 0.000 1.108 335 N HN 0.021 nan 8.380 nan 0.000 0.481 336 P HA 0.070 nan 4.420 nan 0.000 0.241 336 P C -0.625 176.675 177.300 0.000 0.000 1.191 336 P CA 0.239 63.355 63.100 0.028 0.000 0.771 336 P CB 0.324 32.034 31.700 0.017 0.000 0.929 337 D N 1.307 121.699 120.400 -0.013 0.000 2.389 337 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 337 D C 0.309 176.523 176.300 -0.142 0.000 1.128 337 D CA 0.679 54.607 54.000 -0.120 0.000 0.884 337 D CB 0.861 41.591 40.800 -0.118 0.000 1.194 337 D HN 0.059 nan 8.370 nan 0.000 0.441 338 K N 1.507 121.733 120.400 -0.289 0.000 2.469 338 K HA 0.447 4.767 4.320 -0.000 0.000 0.254 338 K C -1.218 175.163 176.600 -0.364 0.000 0.939 338 K CA -0.805 55.382 56.287 -0.166 0.000 0.812 338 K CB 1.844 34.349 32.500 0.009 0.000 1.301 338 K HN 0.302 nan 8.250 nan 0.000 0.433 339 Y N 0.045 120.397 120.300 0.086 0.000 2.446 339 Y HA 0.564 5.114 4.550 -0.000 0.000 0.345 339 Y C -0.236 175.732 175.900 0.113 0.000 0.984 339 Y CA -0.919 57.222 58.100 0.069 0.000 1.058 339 Y CB 2.288 40.763 38.460 0.025 0.000 1.220 339 Y HN 0.610 nan 8.280 nan 0.000 0.455 340 A N 4.592 127.563 122.820 0.252 0.000 2.337 340 A HA 0.755 5.075 4.320 -0.000 0.000 0.329 340 A C -2.812 174.890 177.584 0.197 0.000 1.146 340 A CA -2.069 50.109 52.037 0.235 0.000 0.800 340 A CB 0.719 19.834 19.000 0.190 0.000 1.220 340 A HN 0.417 nan 8.150 nan 0.000 0.472 341 P HA 0.171 nan 4.420 nan 0.000 0.275 341 P C 0.334 177.689 177.300 0.091 0.000 1.228 341 P CA -0.260 62.877 63.100 0.062 0.000 0.786 341 P CB 1.085 32.732 31.700 -0.087 0.000 0.927 342 R N 3.116 123.661 120.500 0.076 0.000 2.096 342 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 342 R C 0.670 176.990 176.300 0.033 0.000 1.127 342 R CA 1.102 57.241 56.100 0.066 0.000 0.968 342 R CB -1.292 29.023 30.300 0.024 0.000 0.861 342 R HN 0.335 nan 8.270 nan 0.000 0.440 343 L N 1.163 122.392 121.223 0.011 0.000 3.598 343 L HA -0.200 4.140 4.340 -0.000 0.000 0.422 343 L C -0.345 176.508 176.870 -0.029 0.000 1.262 343 L CA 1.232 56.072 54.840 -0.000 0.000 0.889 343 L CB -2.778 39.309 42.059 0.047 0.000 1.857 343 L HN 0.511 nan 8.230 nan 0.000 0.858 344 S N -1.576 114.099 115.700 -0.041 0.000 2.707 344 S HA 0.937 5.407 4.470 -0.000 0.000 0.276 344 S C 0.226 174.801 174.600 -0.043 0.000 1.179 344 S CA -0.083 58.070 58.200 -0.078 0.000 0.992 344 S CB 2.573 65.738 63.200 -0.058 0.000 1.030 344 S HN 1.574 nan 8.310 nan 0.000 0.554 345 A N 0.430 123.217 122.820 -0.054 0.000 2.532 345 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 345 A C -1.121 176.487 177.584 0.039 0.000 1.058 345 A CA -0.718 51.302 52.037 -0.029 0.000 0.729 345 A CB 0.747 19.693 19.000 -0.089 0.000 1.285 345 A HN 0.798 nan 8.150 nan 0.000 0.396 346 I N 1.516 122.080 120.570 -0.010 0.000 2.339 346 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 346 I C -0.652 175.301 176.117 -0.272 0.000 0.994 346 I CA -0.345 60.851 61.300 -0.173 0.000 1.191 346 I CB 1.443 39.308 38.000 -0.225 0.000 1.343 346 I HN 0.621 nan 8.210 nan 0.000 0.458 347 C N 7.578 126.684 119.300 -0.324 0.000 2.396 347 C HA 0.571 5.031 4.460 -0.000 0.000 0.321 347 C C -0.055 174.796 174.990 -0.231 0.000 1.233 347 C CA -0.533 58.343 59.018 -0.238 0.000 1.440 347 C CB 0.792 28.410 27.740 -0.203 0.000 2.110 347 C HN 0.538 nan 8.230 nan 0.000 0.473 348 I N 4.178 124.632 120.570 -0.194 0.000 2.355 348 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 348 I C 0.434 176.482 176.117 -0.115 0.000 0.999 348 I CA -0.115 61.078 61.300 -0.180 0.000 1.163 348 I CB 1.296 39.188 38.000 -0.180 0.000 1.316 348 I HN 0.710 nan 8.210 nan 0.000 0.454 349 A N 4.793 127.530 122.820 -0.140 0.000 2.294 349 A HA 0.301 4.621 4.320 -0.000 0.000 0.316 349 A C -0.415 176.875 177.584 -0.491 0.000 1.359 349 A CA -0.433 51.528 52.037 -0.127 0.000 0.956 349 A CB 0.164 19.243 19.000 0.132 0.000 1.155 349 A HN 0.661 nan 8.150 nan 0.000 0.544 350 D N 2.075 122.358 120.400 -0.196 0.000 2.348 350 D HA 0.357 4.997 4.640 -0.000 0.000 0.253 350 D C -0.118 176.144 176.300 -0.063 0.000 1.161 350 D CA -0.084 53.815 54.000 -0.170 0.000 0.876 350 D CB 0.250 41.156 40.800 0.176 0.000 1.160 350 D HN 0.348 nan 8.370 nan 0.000 0.459 351 F N 1.451 121.416 119.950 0.025 0.000 2.678 351 F HA 0.358 4.885 4.527 -0.000 0.000 0.305 351 F C 1.853 177.609 175.800 -0.073 0.000 1.090 351 F CA 0.040 58.051 58.000 0.019 0.000 1.272 351 F CB 0.348 39.366 39.000 0.030 0.000 1.060 351 F HN 0.596 nan 8.300 nan 0.000 0.576 352 G N 0.267 109.006 108.800 -0.102 0.000 2.793 352 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.197 352 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.197 352 G C 0.913 175.159 174.900 -1.090 0.000 2.112 352 G CA 0.138 44.892 45.100 -0.578 0.000 1.556 352 G HN 0.238 nan 8.290 nan 0.000 0.534 353 E N 1.047 120.667 120.200 -0.966 0.000 2.490 353 E HA 0.247 4.597 4.350 -0.000 0.000 0.209 353 E C -0.024 176.283 176.600 -0.488 0.000 0.971 353 E CA 0.666 56.597 56.400 -0.781 0.000 0.988 353 E CB 0.480 29.954 29.700 -0.376 0.000 1.029 353 E HN 0.599 nan 8.360 nan 0.000 0.496 354 D N -0.880 119.337 120.400 -0.305 0.000 2.652 354 D HA 0.626 5.266 4.640 -0.000 0.000 0.285 354 D C -0.913 175.255 176.300 -0.219 0.000 1.173 354 D CA -0.976 52.932 54.000 -0.152 0.000 0.981 354 D CB 1.214 42.008 40.800 -0.009 0.000 1.440 354 D HN -0.031 nan 8.370 nan 0.000 0.485 355 A N -1.142 121.464 122.820 -0.357 0.000 2.608 355 A HA 0.717 5.036 4.320 -0.000 0.000 0.292 355 A C -0.570 176.604 177.584 -0.684 0.000 1.066 355 A CA -0.448 51.098 52.037 -0.818 0.000 0.676 355 A CB 1.394 20.051 19.000 -0.573 0.000 1.277 355 A HN 0.835 nan 8.150 nan 0.000 0.413 356 G N -0.308 107.998 108.800 -0.823 0.000 2.332 356 G HA2 0.554 4.514 3.960 -0.000 0.000 0.310 356 G HA3 0.554 4.514 3.960 -0.000 0.000 0.310 356 G C -0.974 173.568 174.900 -0.597 0.000 1.123 356 G CA -0.309 44.503 45.100 -0.480 0.000 0.873 356 G HN 0.989 nan 8.290 nan 0.000 0.460 357 F N 3.432 122.913 119.950 -0.782 0.000 2.388 357 F HA 0.696 5.223 4.527 -0.000 0.000 0.358 357 F C -1.261 174.167 175.800 -0.620 0.000 1.122 357 F CA -1.442 56.212 58.000 -0.577 0.000 1.056 357 F CB 0.830 39.612 39.000 -0.363 0.000 1.155 357 F HN 0.288 nan 8.300 nan 0.000 0.461 358 F N 7.438 127.046 119.950 -0.571 0.000 2.467 358 F HA 0.403 4.930 4.527 -0.000 0.000 0.336 358 F C -0.871 174.629 175.800 -0.499 0.000 1.123 358 F CA -0.998 56.772 58.000 -0.384 0.000 0.964 358 F CB 1.438 40.269 39.000 -0.281 0.000 1.136 358 F HN 0.373 nan 8.300 nan 0.000 0.447 359 F N 2.820 122.618 119.950 -0.253 0.000 2.467 359 F HA 0.823 5.350 4.527 -0.000 0.000 0.336 359 F C -0.903 174.869 175.800 -0.047 0.000 1.123 359 F CA -0.716 57.173 58.000 -0.185 0.000 0.964 359 F CB 1.073 40.041 39.000 -0.054 0.000 1.136 359 F HN 0.556 nan 8.300 nan 0.000 0.447 360 A N 4.694 127.113 122.820 -0.669 0.000 2.353 360 A HA 0.495 4.815 4.320 -0.000 0.000 0.299 360 A C -1.917 175.213 177.584 -0.757 0.000 1.089 360 A CA -0.526 51.153 52.037 -0.597 0.000 0.736 360 A CB 1.212 20.045 19.000 -0.278 0.000 1.195 360 A HN 0.661 nan 8.150 nan 0.000 0.447 361 D N 3.667 123.656 120.400 -0.686 0.000 2.421 361 D HA 0.572 5.212 4.640 -0.000 0.000 0.254 361 D C -2.720 173.455 176.300 -0.208 0.000 1.238 361 D CA -1.403 52.329 54.000 -0.447 0.000 0.919 361 D CB 2.341 42.877 40.800 -0.439 0.000 1.152 361 D HN 0.248 nan 8.370 nan 0.000 0.552 362 P HA 0.152 nan 4.420 nan 0.000 0.282 362 P C 0.968 178.185 177.300 -0.140 0.000 1.287 362 P CA -0.627 62.394 63.100 -0.132 0.000 0.792 362 P CB 1.057 32.725 31.700 -0.054 0.000 1.163 363 V N -0.544 119.304 119.914 -0.111 0.000 2.307 363 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 363 V C 1.340 177.395 176.094 -0.065 0.000 1.045 363 V CA 1.468 63.709 62.300 -0.097 0.000 1.024 363 V CB -0.801 30.980 31.823 -0.070 0.000 0.651 363 V HN 0.371 nan 8.190 nan 0.000 0.449 364 I N 2.422 122.972 120.570 -0.034 0.000 2.436 364 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 364 I C -2.148 173.956 176.117 -0.021 0.000 1.083 364 I CA -1.624 59.667 61.300 -0.016 0.000 1.372 364 I CB 0.623 38.631 38.000 0.013 0.000 1.408 364 I HN 0.166 nan 8.210 nan 0.000 0.516 365 P HA 0.163 nan 4.420 nan 0.000 0.272 365 P C -2.368 174.928 177.300 -0.007 0.000 1.240 365 P CA -1.029 62.057 63.100 -0.022 0.000 0.791 365 P CB -0.364 31.322 31.700 -0.023 0.000 0.978 366 P HA 0.210 nan 4.420 nan 0.000 0.275 366 P C -0.510 176.781 177.300 -0.016 0.000 1.228 366 P CA 0.024 63.119 63.100 -0.008 0.000 0.786 366 P CB 0.891 32.591 31.700 -0.000 0.000 0.927 367 R N 1.319 121.803 120.500 -0.026 0.000 2.540 367 R HA 0.216 4.556 4.340 -0.000 0.000 0.287 367 R C 0.928 177.213 176.300 -0.025 0.000 0.980 367 R CA -0.602 55.472 56.100 -0.042 0.000 0.966 367 R CB 1.084 31.342 30.300 -0.070 0.000 1.106 367 R HN 0.436 nan 8.270 nan 0.000 0.480 368 E N 1.495 121.679 120.200 -0.026 0.000 2.076 368 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 368 E C 0.027 176.629 176.600 0.004 0.000 0.979 368 E CA 1.133 57.534 56.400 0.001 0.000 0.807 368 E CB 0.421 30.133 29.700 0.020 0.000 0.761 368 E HN 0.515 nan 8.360 nan 0.000 0.454 369 R N -1.702 118.781 120.500 -0.027 0.000 2.712 369 R HA 0.475 4.815 4.340 -0.000 0.000 0.272 369 R C -1.521 174.734 176.300 -0.075 0.000 1.032 369 R CA -0.549 55.550 56.100 -0.002 0.000 0.874 369 R CB 1.023 31.373 30.300 0.082 0.000 1.256 369 R HN -0.038 nan 8.270 nan 0.000 0.468 370 V N -1.198 118.719 119.914 0.006 0.000 3.078 370 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 370 V C -0.686 175.519 176.094 0.184 0.000 1.138 370 V CA -1.021 61.288 62.300 0.014 0.000 1.007 370 V CB 2.147 33.975 31.823 0.009 0.000 1.045 370 V HN 0.794 nan 8.190 nan 0.000 0.432 371 I N 1.308 122.048 120.570 0.283 0.000 2.533 371 I HA 0.611 4.781 4.170 -0.000 0.000 0.290 371 I C -0.572 175.711 176.117 0.276 0.000 1.056 371 I CA -0.323 61.169 61.300 0.320 0.000 1.057 371 I CB 2.379 40.655 38.000 0.460 0.000 1.240 371 I HN 0.792 nan 8.210 nan 0.000 0.423 372 T N 6.058 120.735 114.554 0.206 0.000 2.930 372 T HA 0.512 4.862 4.350 -0.000 0.000 0.313 372 T C -0.778 173.969 174.700 0.079 0.000 1.019 372 T CA -0.436 61.735 62.100 0.118 0.000 1.004 372 T CB 0.417 69.388 68.868 0.172 0.000 0.987 372 T HN 0.542 nan 8.240 nan 0.000 0.456 373 K N 3.154 123.577 120.400 0.039 0.000 2.466 373 K HA 0.740 5.060 4.320 -0.000 0.000 0.260 373 K C -1.210 175.375 176.600 -0.024 0.000 1.011 373 K CA -1.017 55.333 56.287 0.105 0.000 0.871 373 K CB 2.858 35.538 32.500 0.300 0.000 1.404 373 K HN 0.453 nan 8.250 nan 0.000 0.450 374 M N 0.425 120.050 119.600 0.041 0.000 2.421 374 M HA 0.602 5.082 4.480 -0.000 0.000 0.287 374 M C -1.508 174.779 176.300 -0.022 0.000 1.183 374 M CA -0.127 55.144 55.300 -0.049 0.000 0.916 374 M CB 2.417 35.043 32.600 0.043 0.000 1.701 374 M HN 0.817 nan 8.290 nan 0.000 0.470 375 G N 2.331 110.997 108.800 -0.224 0.000 2.316 375 G HA2 0.144 4.104 3.960 -0.000 0.000 0.296 375 G HA3 0.144 4.104 3.960 -0.000 0.000 0.296 375 G C -0.858 173.867 174.900 -0.292 0.000 1.399 375 G CA -0.713 44.292 45.100 -0.157 0.000 0.833 375 G HN 0.786 nan 8.290 nan 0.000 0.565 376 K N -0.305 120.078 120.400 -0.029 0.000 2.097 376 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 376 K C 2.252 178.928 176.600 0.126 0.000 1.049 376 K CA 2.174 58.497 56.287 0.060 0.000 0.933 376 K CB -0.107 32.532 32.500 0.232 0.000 0.717 376 K HN 0.694 nan 8.250 nan 0.000 0.442 377 W N 0.711 122.126 121.300 0.192 0.000 2.350 377 W HA -0.128 4.532 4.660 -0.000 0.000 0.289 377 W C 1.575 178.206 176.519 0.187 0.000 1.215 377 W CA 0.952 58.421 57.345 0.207 0.000 1.236 377 W CB -0.756 28.756 29.460 0.085 0.000 1.130 377 W HN -0.014 nan 8.180 nan 0.000 0.541 378 A N 0.949 123.260 122.820 -0.848 0.000 2.014 378 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 378 A C 2.172 179.585 177.584 -0.284 0.000 1.163 378 A CA 1.596 53.138 52.037 -0.826 0.000 0.652 378 A CB -1.497 16.753 19.000 -1.250 0.000 0.808 378 A HN 0.606 nan 8.150 nan 0.000 0.449 379 H N -1.761 117.100 119.070 -0.349 0.000 2.357 379 H HA -0.171 4.385 4.556 -0.000 0.000 0.301 379 H C 1.710 176.890 175.328 -0.246 0.000 1.082 379 H CA 2.043 57.885 56.048 -0.344 0.000 1.342 379 H CB -0.144 29.306 29.762 -0.520 0.000 1.389 379 H HN 0.542 nan 8.280 nan 0.000 0.511 380 Y N -0.352 119.803 120.300 -0.241 0.000 2.263 380 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 380 Y C 2.710 178.597 175.900 -0.022 0.000 1.130 380 Y CA 1.007 58.978 58.100 -0.215 0.000 1.179 380 Y CB -0.900 37.528 38.460 -0.053 0.000 0.998 380 Y HN 0.173 nan 8.280 nan 0.000 0.532 381 F N 1.089 121.088 119.950 0.083 0.000 2.095 381 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 381 F C 2.500 178.363 175.800 0.104 0.000 1.104 381 F CA 1.735 59.798 58.000 0.105 0.000 1.232 381 F CB -0.009 39.076 39.000 0.141 0.000 0.987 381 F HN -0.045 nan 8.300 nan 0.000 0.475 382 K N 0.102 120.709 120.400 0.345 0.000 2.032 382 K HA -0.165 4.154 4.320 -0.000 0.000 0.209 382 K C 1.782 178.526 176.600 0.240 0.000 1.048 382 K CA 2.351 58.805 56.287 0.278 0.000 0.927 382 K CB -0.754 31.824 32.500 0.131 0.000 0.712 382 K HN 0.199 nan 8.250 nan 0.000 0.441 383 T N 0.304 114.892 114.554 0.056 0.000 2.746 383 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 383 T C 1.881 176.626 174.700 0.075 0.000 1.039 383 T CA 1.292 63.406 62.100 0.023 0.000 1.142 383 T CB -0.499 68.316 68.868 -0.088 0.000 0.866 383 T HN 0.397 nan 8.240 nan 0.000 0.444 384 A N 1.183 124.062 122.820 0.099 0.000 1.902 384 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 384 A C 2.009 179.693 177.584 0.166 0.000 1.181 384 A CA 1.274 53.353 52.037 0.070 0.000 0.623 384 A CB -0.963 18.018 19.000 -0.031 0.000 0.818 384 A HN 0.461 nan 8.150 nan 0.000 0.443 385 F N 0.944 120.991 119.950 0.163 0.000 2.134 385 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 385 F C 2.120 178.059 175.800 0.232 0.000 1.097 385 F CA 1.971 60.146 58.000 0.292 0.000 1.264 385 F CB -0.399 38.851 39.000 0.416 0.000 1.001 385 F HN 0.470 nan 8.300 nan 0.000 0.479 386 E N 0.311 120.499 120.200 -0.020 0.000 2.049 386 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 386 E C 2.108 178.457 176.600 -0.418 0.000 1.007 386 E CA 1.683 57.840 56.400 -0.404 0.000 0.809 386 E CB -0.023 29.599 29.700 -0.130 0.000 0.749 386 E HN 0.245 nan 8.360 nan 0.000 0.450 387 K N 0.017 120.331 120.400 -0.145 0.000 2.057 387 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 387 K C 2.116 178.719 176.600 0.004 0.000 1.049 387 K CA 1.278 57.526 56.287 -0.064 0.000 0.931 387 K CB -0.892 31.604 32.500 -0.006 0.000 0.714 387 K HN 0.337 nan 8.250 nan 0.000 0.440 388 Y N 0.739 120.977 120.300 -0.103 0.000 2.145 388 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 388 Y C 2.216 178.105 175.900 -0.019 0.000 1.145 388 Y CA 1.301 59.386 58.100 -0.025 0.000 1.148 388 Y CB -0.651 37.833 38.460 0.040 0.000 0.981 388 Y HN 0.003 nan 8.280 nan 0.000 0.507 389 F N -0.044 119.588 119.950 -0.530 0.000 2.146 389 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 389 F C 2.001 177.564 175.800 -0.395 0.000 1.096 389 F CA 1.570 59.216 58.000 -0.590 0.000 1.275 389 F CB -0.368 38.203 39.000 -0.716 0.000 1.008 389 F HN 0.048 nan 8.300 nan 0.000 0.480 390 L N -1.589 119.498 121.223 -0.227 0.000 2.141 390 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 390 L C 2.177 178.971 176.870 -0.126 0.000 1.094 390 L CA 1.218 55.973 54.840 -0.142 0.000 0.763 390 L CB -0.767 41.222 42.059 -0.117 0.000 0.908 390 L HN 0.387 nan 8.230 nan 0.000 0.437 391 W N 1.353 122.504 121.300 -0.249 0.000 2.358 391 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 391 W C 2.469 178.821 176.519 -0.277 0.000 1.208 391 W CA 1.500 58.724 57.345 -0.202 0.000 1.274 391 W CB 0.068 29.447 29.460 -0.135 0.000 1.138 391 W HN -0.099 nan 8.180 nan 0.000 0.515 392 K N -0.321 119.893 120.400 -0.309 0.000 2.057 392 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 392 K C 1.769 178.035 176.600 -0.558 0.000 1.049 392 K CA 1.858 57.826 56.287 -0.532 0.000 0.931 392 K CB -0.781 31.326 32.500 -0.656 0.000 0.714 392 K HN 0.113 nan 8.250 nan 0.000 0.440 393 V N 1.517 121.085 119.914 -0.576 0.000 2.295 393 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 393 V C 2.197 178.170 176.094 -0.201 0.000 1.049 393 V CA 1.705 63.745 62.300 -0.434 0.000 1.024 393 V CB -0.487 30.976 31.823 -0.599 0.000 0.648 393 V HN 0.295 nan 8.190 nan 0.000 0.447 394 R N 0.182 120.519 120.500 -0.271 0.000 2.189 394 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 394 R C 1.293 177.474 176.300 -0.197 0.000 1.074 394 R CA 1.392 57.383 56.100 -0.182 0.000 0.991 394 R CB -0.223 29.953 30.300 -0.207 0.000 0.883 394 R HN 0.550 nan 8.270 nan 0.000 0.457 395 N N -1.165 117.205 118.700 -0.550 0.000 2.187 395 N HA 0.115 4.855 4.740 -0.000 0.000 0.212 395 N C 0.210 175.259 175.510 -0.768 0.000 1.152 395 N CA 0.535 53.208 53.050 -0.628 0.000 0.872 395 N CB 1.737 39.469 38.487 -1.257 0.000 1.025 395 N HN 0.247 nan 8.380 nan 0.000 0.514 396 G N 0.884 108.947 108.800 -1.228 0.000 2.147 396 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 396 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 396 G C -0.298 173.904 174.900 -1.164 0.000 1.005 396 G CA -0.151 43.658 45.100 -2.152 0.000 0.713 396 G HN 0.402 nan 8.290 nan 0.000 0.515 397 N N -0.242 118.102 118.700 -0.593 0.000 2.599 397 N HA 0.359 5.099 4.740 -0.000 0.000 0.283 397 N C 0.895 176.295 175.510 -0.182 0.000 1.160 397 N CA -0.827 52.052 53.050 -0.285 0.000 0.869 397 N CB 0.661 39.025 38.487 -0.206 0.000 1.448 397 N HN -0.092 nan 8.380 nan 0.000 0.535 398 I N 0.751 121.252 120.570 -0.115 0.000 3.578 398 I HA 0.199 4.369 4.170 -0.000 0.000 0.295 398 I C 0.767 176.837 176.117 -0.078 0.000 1.280 398 I CA 0.438 61.622 61.300 -0.193 0.000 1.347 398 I CB -0.726 37.141 38.000 -0.222 0.000 1.051 398 I HN 0.534 nan 8.210 nan 0.000 0.460 399 A N 2.221 125.015 122.820 -0.043 0.000 3.258 399 A HA 0.562 4.882 4.320 -0.000 0.000 0.318 399 A C -2.462 175.125 177.584 0.006 0.000 0.990 399 A CA -0.959 51.074 52.037 -0.007 0.000 0.885 399 A CB -0.323 18.675 19.000 -0.004 0.000 1.090 399 A HN -0.046 nan 8.150 nan 0.000 0.479 400 P HA 0.082 nan 4.420 nan 0.000 0.268 400 P C 1.324 178.638 177.300 0.023 0.000 1.205 400 P CA 0.396 63.555 63.100 0.098 0.000 0.771 400 P CB 1.134 32.993 31.700 0.266 0.000 0.858 401 S N 2.760 118.522 115.700 0.102 0.000 2.383 401 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 401 S C 1.725 176.371 174.600 0.077 0.000 1.030 401 S CA 1.392 59.641 58.200 0.080 0.000 1.002 401 S CB -1.545 61.717 63.200 0.103 0.000 0.829 401 S HN 0.563 nan 8.310 nan 0.000 0.467 402 F N 2.119 122.114 119.950 0.076 0.000 2.269 402 F HA 0.160 4.687 4.527 -0.000 0.000 0.301 402 F C 2.189 178.039 175.800 0.084 0.000 1.082 402 F CA 1.104 59.144 58.000 0.068 0.000 1.360 402 F CB -0.697 38.334 39.000 0.053 0.000 1.041 402 F HN 0.274 nan 8.300 nan 0.000 0.512 403 E N 0.635 120.268 120.200 -0.945 0.000 2.077 403 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 403 E C 2.242 178.730 176.600 -0.187 0.000 0.989 403 E CA 1.332 57.345 56.400 -0.645 0.000 0.800 403 E CB -0.261 29.158 29.700 -0.468 0.000 0.746 403 E HN 0.737 nan 8.360 nan 0.000 0.452 404 E N 0.513 120.652 120.200 -0.102 0.000 2.072 404 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 404 E C 1.941 178.556 176.600 0.025 0.000 0.985 404 E CA 1.120 57.513 56.400 -0.010 0.000 0.801 404 E CB 0.130 29.835 29.700 0.007 0.000 0.750 404 E HN 0.104 nan 8.360 nan 0.000 0.452 405 K N 0.031 120.453 120.400 0.038 0.000 2.057 405 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 405 K C 2.170 178.823 176.600 0.087 0.000 1.049 405 K CA 1.313 57.641 56.287 0.067 0.000 0.931 405 K CB 0.020 32.572 32.500 0.086 0.000 0.714 405 K HN 0.057 nan 8.250 nan 0.000 0.440 406 V N 1.902 121.885 119.914 0.116 0.000 2.295 406 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 406 V C 2.211 178.439 176.094 0.224 0.000 1.049 406 V CA 1.585 64.008 62.300 0.206 0.000 1.024 406 V CB -0.411 31.540 31.823 0.213 0.000 0.648 406 V HN 0.276 nan 8.190 nan 0.000 0.447 407 L N -0.112 121.180 121.223 0.116 0.000 2.131 407 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 407 L C 2.589 179.508 176.870 0.081 0.000 1.092 407 L CA 1.721 56.614 54.840 0.087 0.000 0.759 407 L CB -0.491 41.593 42.059 0.042 0.000 0.903 407 L HN 0.472 nan 8.230 nan 0.000 0.435 408 E N 1.235 121.482 120.200 0.078 0.000 2.028 408 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 408 E C 2.216 178.842 176.600 0.042 0.000 0.988 408 E CA 1.750 58.191 56.400 0.068 0.000 0.799 408 E CB -0.085 29.654 29.700 0.067 0.000 0.755 408 E HN 0.593 nan 8.360 nan 0.000 0.447 409 I N -1.891 118.688 120.570 0.015 0.000 2.546 409 I HA -0.076 4.094 4.170 -0.000 0.000 0.255 409 I C 1.654 177.651 176.117 -0.200 0.000 1.163 409 I CA 1.163 62.400 61.300 -0.105 0.000 1.457 409 I CB -0.222 37.669 38.000 -0.180 0.000 1.092 409 I HN -0.022 nan 8.210 nan 0.000 0.434 410 F N 0.385 120.314 119.950 -0.034 0.000 2.317 410 F HA 0.325 4.852 4.527 -0.000 0.000 0.290 410 F C 1.812 177.556 175.800 -0.093 0.000 1.075 410 F CA 0.953 58.916 58.000 -0.062 0.000 1.380 410 F CB 0.051 39.011 39.000 -0.067 0.000 1.093 410 F HN -0.068 nan 8.300 nan 0.000 0.524 411 L N -0.851 120.412 121.223 0.066 0.000 2.858 411 L HA 0.204 4.544 4.340 -0.000 0.000 0.251 411 L C 0.313 177.201 176.870 0.030 0.000 1.149 411 L CA 0.078 54.867 54.840 -0.084 0.000 0.955 411 L CB 0.034 41.846 42.059 -0.412 0.000 1.289 411 L HN -0.039 nan 8.230 nan 0.000 0.542 412 K N -0.005 120.430 120.400 0.059 0.000 3.129 412 K HA -0.145 4.175 4.320 -0.000 0.000 0.273 412 K C -0.218 176.439 176.600 0.096 0.000 1.123 412 K CA 0.104 56.447 56.287 0.093 0.000 0.800 412 K CB -1.929 30.637 32.500 0.110 0.000 1.238 412 K HN 0.080 nan 8.250 nan 0.000 0.492 413 V N 2.853 122.809 119.914 0.070 0.000 2.498 413 V HA 0.112 4.232 4.120 -0.000 0.000 0.279 413 V C 0.699 176.811 176.094 0.030 0.000 1.048 413 V CA -0.342 61.966 62.300 0.014 0.000 0.967 413 V CB 0.859 32.719 31.823 0.062 0.000 0.988 413 V HN 0.245 nan 8.190 nan 0.000 0.473 414 H N 5.438 124.557 119.070 0.082 0.000 2.539 414 H HA 0.410 4.966 4.556 -0.000 0.000 0.332 414 H C -2.404 172.954 175.328 0.051 0.000 1.031 414 H CA -2.550 53.531 56.048 0.055 0.000 1.206 414 H CB 1.848 31.640 29.762 0.050 0.000 1.446 414 H HN 0.364 nan 8.280 nan 0.000 0.496 415 P HA -0.041 nan 4.420 nan 0.000 0.217 415 P C 0.754 178.098 177.300 0.074 0.000 1.151 415 P CA 0.948 64.082 63.100 0.058 0.000 0.828 415 P CB 0.859 32.579 31.700 0.034 0.000 0.788 416 I N -4.224 116.403 120.570 0.095 0.000 2.828 416 I HA 0.665 4.835 4.170 -0.000 0.000 0.302 416 I C -1.100 175.133 176.117 0.193 0.000 1.101 416 I CA -1.467 59.898 61.300 0.109 0.000 1.031 416 I CB 2.769 40.763 38.000 -0.010 0.000 1.231 416 I HN -0.370 nan 8.210 nan 0.000 0.427 417 E N 2.715 123.061 120.200 0.243 0.000 2.238 417 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 417 E C -1.315 175.406 176.600 0.201 0.000 0.887 417 E CA -0.898 55.625 56.400 0.206 0.000 0.769 417 E CB 2.373 32.158 29.700 0.142 0.000 1.187 417 E HN 0.584 nan 8.360 nan 0.000 0.416 418 L N 3.024 124.287 121.223 0.066 0.000 2.534 418 L HA 0.072 4.412 4.340 -0.000 0.000 0.271 418 L C -0.893 175.912 176.870 -0.108 0.000 1.178 418 L CA 0.335 55.062 54.840 -0.188 0.000 0.907 418 L CB -0.002 41.967 42.059 -0.149 0.000 1.164 418 L HN 0.619 nan 8.230 nan 0.000 0.482 419 c N 6.274 124.790 118.600 -0.140 0.000 2.264 419 c HA 0.268 4.838 4.570 -0.000 0.000 0.324 419 c C 1.607 175.665 174.090 -0.053 0.000 1.267 419 c CA -0.830 55.472 56.329 -0.046 0.000 1.618 419 c CB 0.123 42.642 42.510 0.014 0.000 2.278 419 c HN 1.042 nan 8.230 nan 0.000 0.499 420 K N 1.837 122.218 120.400 -0.032 0.000 2.155 420 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 420 K C -0.070 176.522 176.600 -0.013 0.000 1.052 420 K CA 1.253 57.524 56.287 -0.027 0.000 0.948 420 K CB 0.153 32.642 32.500 -0.018 0.000 0.728 420 K HN 0.791 nan 8.250 nan 0.000 0.448 421 D N -1.137 119.261 120.400 -0.002 0.000 2.478 421 D HA 0.118 4.758 4.640 -0.000 0.000 0.240 421 D C -0.137 176.170 176.300 0.013 0.000 1.364 421 D CA -0.533 53.469 54.000 0.004 0.000 0.987 421 D CB 0.877 41.679 40.800 0.002 0.000 1.328 421 D HN -0.019 nan 8.370 nan 0.000 0.584 422 c N 2.489 121.100 118.600 0.018 0.000 2.481 422 c HA 0.071 4.641 4.570 -0.000 0.000 0.275 422 c C 1.190 175.286 174.090 0.010 0.000 1.419 422 c CA -0.055 56.291 56.329 0.028 0.000 1.773 422 c CB -0.993 41.543 42.510 0.043 0.000 1.862 422 c HN 0.577 nan 8.230 nan 0.000 0.530 423 E N 0.734 120.934 120.200 0.000 0.000 2.159 423 E HA 0.431 4.781 4.350 -0.000 0.000 0.272 423 E C 0.287 176.880 176.600 -0.011 0.000 1.138 423 E CA 0.259 56.653 56.400 -0.011 0.000 0.915 423 E CB -0.152 29.540 29.700 -0.013 0.000 1.028 423 E HN 0.562 nan 8.360 nan 0.000 0.423 424 G N 2.332 111.119 108.800 -0.020 0.000 2.336 424 G HA2 0.347 4.307 3.960 -0.000 0.000 0.300 424 G HA3 0.347 4.307 3.960 -0.000 0.000 0.300 424 G C -1.109 173.769 174.900 -0.036 0.000 1.375 424 G CA -0.495 44.593 45.100 -0.020 0.000 0.885 424 G HN 0.628 nan 8.290 nan 0.000 0.599 425 A N 1.139 123.939 122.820 -0.033 0.000 2.498 425 A HA 0.627 4.947 4.320 -0.000 0.000 0.239 425 A C -1.718 175.829 177.584 -0.061 0.000 1.068 425 A CA -0.533 51.474 52.037 -0.051 0.000 0.766 425 A CB -0.299 18.683 19.000 -0.030 0.000 1.003 425 A HN 0.535 nan 8.150 nan 0.000 0.497 426 P HA 0.197 nan 4.420 nan 0.000 0.263 426 P C 0.899 178.202 177.300 0.006 0.000 1.195 426 P CA 1.520 64.528 63.100 -0.153 0.000 0.762 426 P CB 0.715 32.132 31.700 -0.472 0.000 0.799 427 G N 2.305 111.159 108.800 0.089 0.000 2.238 427 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 427 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 427 G C 0.285 175.221 174.900 0.059 0.000 0.996 427 G CA 0.190 45.346 45.100 0.093 0.000 0.632 427 G HN 0.806 nan 8.290 nan 0.000 0.503 428 S N 0.446 116.171 115.700 0.041 0.000 2.592 428 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 428 S C 0.288 174.914 174.600 0.042 0.000 1.326 428 S CA -0.361 57.858 58.200 0.032 0.000 1.024 428 S CB 1.739 64.949 63.200 0.017 0.000 0.921 428 S HN 0.436 nan 8.310 nan 0.000 0.527 429 R N 0.563 121.085 120.500 0.036 0.000 2.389 429 R HA 0.417 4.757 4.340 -0.000 0.000 0.295 429 R C 0.247 176.569 176.300 0.036 0.000 1.075 429 R CA -0.482 55.642 56.100 0.040 0.000 1.005 429 R CB 0.069 30.390 30.300 0.034 0.000 0.987 429 R HN 0.813 nan 8.270 nan 0.000 0.452 430 c N 0.000 118.626 118.600 0.043 0.000 2.653 430 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 430 c CA 0.000 56.350 56.329 0.034 0.000 1.963 430 c CB 0.000 42.537 42.510 0.045 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568